data_25270 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25270 _Entry.Title ; SpoVM P9A mutant structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-07 _Entry.Accession_date 2014-10-07 _Entry.Last_release_date 2015-03-30 _Entry.Original_release_date 2015-03-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Fang Tian . . . 25270 2 Richard Gill . L. Jr. 25270 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25270 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane protein' . 25270 'membrane curvature' . 25270 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25270 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 176 25270 '13C chemical shifts' 97 25270 '15N chemical shifts' 24 25270 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-03-30 2014-10-07 original author . 25270 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25268 SpoVM 25270 PDB 2MVJ 'BMRB Entry Tracking System' 25270 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25270 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural and mechanistic basis for the geometric-driven subcellular localization of a small protein' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Fang Tian . . . 25270 1 2 Richard Gill . L. . 25270 1 3 Jean-Philippe Castaining . . . 25270 1 4 Jen Hsin . . . 25270 1 5 Irene Tan . S. . 25270 1 6 Xingshen Wang . . . 25270 1 7 Kerwyn-Casey Huang . . . 25270 1 8 Kumaran Ramamurthi . . . 25270 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25270 _Assembly.ID 1 _Assembly.Name 'SpoVM P9A mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'not present' _Assembly.Molecular_mass 2996.7227 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25270 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25270 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Molecule_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 ; MKFYTIKLAKFLGGIVRAML GSFRKD ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2996.7227 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MVJ . "Structure Of Stage V Sporulation Protein M (spovm) P9a Mutant" . . . . . 100.00 26 100.00 100.00 8.65e-08 . . . . 25270 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 25270 1 2 . LYS . 25270 1 3 . PHE . 25270 1 4 . TYR . 25270 1 5 . THR . 25270 1 6 . ILE . 25270 1 7 . LYS . 25270 1 8 . LEU . 25270 1 9 . ALA . 25270 1 10 . LYS . 25270 1 11 . PHE . 25270 1 12 . LEU . 25270 1 13 . GLY . 25270 1 14 . GLY . 25270 1 15 . ILE . 25270 1 16 . VAL . 25270 1 17 . ARG . 25270 1 18 . ALA . 25270 1 19 . MET . 25270 1 20 . LEU . 25270 1 21 . GLY . 25270 1 22 . SER . 25270 1 23 . PHE . 25270 1 24 . ARG . 25270 1 25 . LYS . 25270 1 26 . ASP . 25270 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25270 1 . LYS 2 2 25270 1 . PHE 3 3 25270 1 . TYR 4 4 25270 1 . THR 5 5 25270 1 . ILE 6 6 25270 1 . LYS 7 7 25270 1 . LEU 8 8 25270 1 . ALA 9 9 25270 1 . LYS 10 10 25270 1 . PHE 11 11 25270 1 . LEU 12 12 25270 1 . GLY 13 13 25270 1 . GLY 14 14 25270 1 . ILE 15 15 25270 1 . VAL 16 16 25270 1 . ARG 17 17 25270 1 . ALA 18 18 25270 1 . MET 19 19 25270 1 . LEU 20 20 25270 1 . GLY 21 21 25270 1 . SER 22 22 25270 1 . PHE 23 23 25270 1 . ARG 24 24 25270 1 . LYS 25 25 25270 1 . ASP 26 26 25270 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 25270 _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 . 1423 organism . 'Bacillus subtilis' firmicutes . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 25270 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 25270 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pKR209 . . . . . . 25270 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25270 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C,15N SpoVM P9A in 16 mM phosphate (pH6.), 80 mM NaCl, 16% deuterated DMPC/DHPC bicelles (q=0.3)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Molecule_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity . . . 0.5 1 mM . . . . 25270 1 2 'sodium phosphate' 'natural abundance' . . . . . . 16 . . mM . . . . 25270 1 3 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 25270 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25270 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25270 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 25270 _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 temperature 310 . K 25270 1 pH 6 . pH 25270 1 pressure 1 . atm 25270 1 'ionic strength' 80 . mM 25270 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25270 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25270 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25270 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25270 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25270 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25270 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25270 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25270 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25270 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25270 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25270 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25270 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25270 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25270 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 25270 _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 Avance . 600 . . . 25270 1 2 spectrometer_2 Bruker Avance . 850 . . . 25270 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 25270 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25270 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25270 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25270 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25270 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25270 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25270 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25270 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25270 1 9 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25270 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 25270 _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 4.765 internal direct 1 . . . . . . . . . 25270 1 C 13 water protons . . . . ppm 4.765 internal indirect 1 . . . . . . . . . 25270 1 N 15 water protons . . . . ppm 4.765 internal indirect 1 . . . . . . . . . 25270 1 P 31 water protons . . . . ppm 4.765 internal indirect 1 . . . . . . . . . 25270 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25270 _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 'Origin nmrView file /home/ccpn/svn_web/ccpnmrweb/webapps/uploads/V8hX8bO4pQ9zL4eE5sZ8pX2pA9sT7eL9aH1sZ6cV7gK7tO5zE1rC7aH1rK3g/ppm.out' _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-15N HSQC' . . . 25270 1 2 '2D 1H-13C HSQC' . . . 25270 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 $NMRView . . 25270 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 MET HA H 1 4.147 . . 1 . 2 . A 1 MET HA . 25270 1 2 . 1 1 1 1 MET HB3 H 1 2.154 . . 1 . 4 . A 1 MET HB3 . 25270 1 3 . 1 1 1 1 MET HG3 H 1 2.594 . . 1 . 6 . A 1 MET HG3 . 25270 1 4 . 1 1 1 1 MET HE1 H 1 2.120 . . 1 . 8 . A 1 MET HE1 . 25270 1 5 . 1 1 1 1 MET HE2 H 1 2.120 . . 1 . 8 . A 1 MET HE2 . 25270 1 6 . 1 1 1 1 MET HE3 H 1 2.120 . . 1 . 8 . A 1 MET HE3 . 25270 1 7 . 1 1 1 1 MET CA C 13 55.200 . . 1 . 1 . A 1 MET CA . 25270 1 8 . 1 1 1 1 MET CB C 13 33.900 . . 1 . 3 . A 1 MET CB . 25270 1 9 . 1 1 1 1 MET CG C 13 31.400 . . 1 . 5 . A 1 MET CG . 25270 1 10 . 1 1 1 1 MET CE C 13 17.200 . . 1 . 7 . A 1 MET CE . 25270 1 11 . 1 1 2 2 LYS HA H 1 4.426 . . 1 . 10 . A 2 LYS HA . 25270 1 12 . 1 1 2 2 LYS HB3 H 1 1.700 . . 1 . 12 . A 2 LYS HB3 . 25270 1 13 . 1 1 2 2 LYS HG2 H 1 1.501 . . 1 . 15 . A 2 LYS HG2 . 25270 1 14 . 1 1 2 2 LYS HG3 H 1 1.427 . . 1 . 14 . A 2 LYS HG3 . 25270 1 15 . 1 1 2 2 LYS HD3 H 1 1.738 . . 1 . 17 . A 2 LYS HD3 . 25270 1 16 . 1 1 2 2 LYS HE3 H 1 3.052 . . 1 . 19 . A 2 LYS HE3 . 25270 1 17 . 1 1 2 2 LYS CA C 13 56.100 . . 1 . 9 . A 2 LYS CA . 25270 1 18 . 1 1 2 2 LYS CB C 13 33.300 . . 1 . 11 . A 2 LYS CB . 25270 1 19 . 1 1 2 2 LYS CG C 13 25.000 . . 1 . 13 . A 2 LYS CG . 25270 1 20 . 1 1 2 2 LYS CD C 13 28.900 . . 1 . 16 . A 2 LYS CD . 25270 1 21 . 1 1 2 2 LYS CE C 13 42.000 . . 1 . 18 . A 2 LYS CE . 25270 1 22 . 1 1 3 3 PHE H H 1 8.514 . . 1 . 21 . A 3 PHE H . 25270 1 23 . 1 1 3 3 PHE HA H 1 4.541 . . 1 . 23 . A 3 PHE HA . 25270 1 24 . 1 1 3 3 PHE HB3 H 1 3.160 . . 1 . 25 . A 3 PHE HB3 . 25270 1 25 . 1 1 3 3 PHE HD1 H 1 7.242 . . 1 . 27 . A 3 PHE HD1 . 25270 1 26 . 1 1 3 3 PHE HD2 H 1 7.242 . . 1 . 27 . A 3 PHE HD2 . 25270 1 27 . 1 1 3 3 PHE CA C 13 59.200 . . 1 . 22 . A 3 PHE CA . 25270 1 28 . 1 1 3 3 PHE CB C 13 39.500 . . 1 . 24 . A 3 PHE CB . 25270 1 29 . 1 1 3 3 PHE CD1 C 13 132.100 . . 1 . 26 . A 3 PHE CD1 . 25270 1 30 . 1 1 3 3 PHE CD2 C 13 132.100 . . 1 . 26 . A 3 PHE CD2 . 25270 1 31 . 1 1 3 3 PHE N N 15 120.310 . . 1 . 20 . A 3 PHE N . 25270 1 32 . 1 1 4 4 TYR H H 1 7.919 . . 1 . 29 . A 4 TYR H . 25270 1 33 . 1 1 4 4 TYR HA H 1 4.463 . . 1 . 31 . A 4 TYR HA . 25270 1 34 . 1 1 4 4 TYR HB3 H 1 3.064 . . 1 . 33 . A 4 TYR HB3 . 25270 1 35 . 1 1 4 4 TYR HD1 H 1 7.103 . . 1 . 35 . A 4 TYR HD1 . 25270 1 36 . 1 1 4 4 TYR HD2 H 1 7.103 . . 1 . 35 . A 4 TYR HD2 . 25270 1 37 . 1 1 4 4 TYR HE1 H 1 6.906 . . 1 . 37 . A 4 TYR HE1 . 25270 1 38 . 1 1 4 4 TYR HE2 H 1 6.906 . . 1 . 37 . A 4 TYR HE2 . 25270 1 39 . 1 1 4 4 TYR CA C 13 59.000 . . 1 . 30 . A 4 TYR CA . 25270 1 40 . 1 1 4 4 TYR CB C 13 38.000 . . 1 . 32 . A 4 TYR CB . 25270 1 41 . 1 1 4 4 TYR CD1 C 13 133.000 . . 1 . 34 . A 4 TYR CD1 . 25270 1 42 . 1 1 4 4 TYR CD2 C 13 133.000 . . 1 . 34 . A 4 TYR CD2 . 25270 1 43 . 1 1 4 4 TYR CE1 C 13 118.400 . . 1 . 36 . A 4 TYR CE1 . 25270 1 44 . 1 1 4 4 TYR CE2 C 13 118.400 . . 1 . 36 . A 4 TYR CE2 . 25270 1 45 . 1 1 4 4 TYR N N 15 118.370 . . 1 . 28 . A 4 TYR N . 25270 1 46 . 1 1 5 5 THR H H 1 7.791 . . 1 . 39 . A 5 THR H . 25270 1 47 . 1 1 5 5 THR HA H 1 4.097 . . 1 . 41 . A 5 THR HA . 25270 1 48 . 1 1 5 5 THR HB H 1 4.326 . . 1 . 43 . A 5 THR HB . 25270 1 49 . 1 1 5 5 THR HG21 H 1 1.284 . . 1 . 45 . A 5 THR HG21 . 25270 1 50 . 1 1 5 5 THR HG22 H 1 1.284 . . 1 . 45 . A 5 THR HG22 . 25270 1 51 . 1 1 5 5 THR HG23 H 1 1.284 . . 1 . 45 . A 5 THR HG23 . 25270 1 52 . 1 1 5 5 THR CA C 13 64.420 . . 1 . 40 . A 5 THR CA . 25270 1 53 . 1 1 5 5 THR CB C 13 69.000 . . 1 . 42 . A 5 THR CB . 25270 1 54 . 1 1 5 5 THR CG2 C 13 22.600 . . 1 . 44 . A 5 THR CG2 . 25270 1 55 . 1 1 5 5 THR N N 15 115.210 . . 1 . 38 . A 5 THR N . 25270 1 56 . 1 1 6 6 ILE H H 1 8.075 . . 1 . 47 . A 6 ILE H . 25270 1 57 . 1 1 6 6 ILE HA H 1 3.941 . . 1 . 49 . A 6 ILE HA . 25270 1 58 . 1 1 6 6 ILE HB H 1 2.044 . . 1 . 51 . A 6 ILE HB . 25270 1 59 . 1 1 6 6 ILE HG12 H 1 1.310 . . 1 . 54 . A 6 ILE HG12 . 25270 1 60 . 1 1 6 6 ILE HG13 H 1 1.688 . . 1 . 53 . A 6 ILE HG13 . 25270 1 61 . 1 1 6 6 ILE HG21 H 1 1.106 . . 1 . 58 . A 6 ILE HG21 . 25270 1 62 . 1 1 6 6 ILE HG22 H 1 1.106 . . 1 . 58 . A 6 ILE HG22 . 25270 1 63 . 1 1 6 6 ILE HG23 H 1 1.106 . . 1 . 58 . A 6 ILE HG23 . 25270 1 64 . 1 1 6 6 ILE HD11 H 1 0.960 . . 1 . 56 . A 6 ILE HD11 . 25270 1 65 . 1 1 6 6 ILE HD12 H 1 0.960 . . 1 . 56 . A 6 ILE HD12 . 25270 1 66 . 1 1 6 6 ILE HD13 H 1 0.960 . . 1 . 56 . A 6 ILE HD13 . 25270 1 67 . 1 1 6 6 ILE CA C 13 63.700 . . 1 . 48 . A 6 ILE CA . 25270 1 68 . 1 1 6 6 ILE CB C 13 37.800 . . 1 . 50 . A 6 ILE CB . 25270 1 69 . 1 1 6 6 ILE CG1 C 13 28.800 . . 1 . 52 . A 6 ILE CG1 . 25270 1 70 . 1 1 6 6 ILE CG2 C 13 17.700 . . 1 . 57 . A 6 ILE CG2 . 25270 1 71 . 1 1 6 6 ILE CD1 C 13 13.100 . . 1 . 55 . A 6 ILE CD1 . 25270 1 72 . 1 1 6 6 ILE N N 15 121.450 . . 1 . 46 . A 6 ILE N . 25270 1 73 . 1 1 7 7 LYS H H 1 7.960 . . 1 . 60 . A 7 LYS H . 25270 1 74 . 1 1 7 7 LYS HA H 1 4.137 . . 1 . 62 . A 7 LYS HA . 25270 1 75 . 1 1 7 7 LYS HB2 H 1 1.895 . . 1 . 65 . A 7 LYS HB2 . 25270 1 76 . 1 1 7 7 LYS HB3 H 1 1.960 . . 1 . 64 . A 7 LYS HB3 . 25270 1 77 . 1 1 7 7 LYS HG2 H 1 1.491 . . 1 . 68 . A 7 LYS HG2 . 25270 1 78 . 1 1 7 7 LYS HG3 H 1 1.597 . . 1 . 67 . A 7 LYS HG3 . 25270 1 79 . 1 1 7 7 LYS HD3 H 1 1.761 . . 1 . 70 . A 7 LYS HD3 . 25270 1 80 . 1 1 7 7 LYS HE3 H 1 3.032 . . 1 . 72 . A 7 LYS HE3 . 25270 1 81 . 1 1 7 7 LYS CA C 13 59.000 . . 1 . 61 . A 7 LYS CA . 25270 1 82 . 1 1 7 7 LYS CB C 13 32.500 . . 1 . 63 . A 7 LYS CB . 25270 1 83 . 1 1 7 7 LYS CG C 13 25.500 . . 1 . 66 . A 7 LYS CG . 25270 1 84 . 1 1 7 7 LYS CD C 13 29.300 . . 1 . 69 . A 7 LYS CD . 25270 1 85 . 1 1 7 7 LYS CE C 13 41.900 . . 1 . 71 . A 7 LYS CE . 25270 1 86 . 1 1 7 7 LYS N N 15 120.790 . . 1 . 59 . A 7 LYS N . 25270 1 87 . 1 1 8 8 LEU H H 1 8.230 . . 1 . 74 . A 8 LEU H . 25270 1 88 . 1 1 8 8 LEU HA H 1 4.260 . . 1 . 76 . A 8 LEU HA . 25270 1 89 . 1 1 8 8 LEU HB2 H 1 1.868 . . 1 . 79 . A 8 LEU HB2 . 25270 1 90 . 1 1 8 8 LEU HB3 H 1 1.930 . . 1 . 78 . A 8 LEU HB3 . 25270 1 91 . 1 1 8 8 LEU HG H 1 1.842 . . 1 . 81 . A 8 LEU HG . 25270 1 92 . 1 1 8 8 LEU HD11 H 1 1.026 . . 1 . 83 . A 8 LEU HD11 . 25270 1 93 . 1 1 8 8 LEU HD12 H 1 1.026 . . 1 . 83 . A 8 LEU HD12 . 25270 1 94 . 1 1 8 8 LEU HD13 H 1 1.026 . . 1 . 83 . A 8 LEU HD13 . 25270 1 95 . 1 1 8 8 LEU HD21 H 1 1.082 . . 1 . 85 . A 8 LEU HD21 . 25270 1 96 . 1 1 8 8 LEU HD22 H 1 1.082 . . 1 . 85 . A 8 LEU HD22 . 25270 1 97 . 1 1 8 8 LEU HD23 H 1 1.082 . . 1 . 85 . A 8 LEU HD23 . 25270 1 98 . 1 1 8 8 LEU CA C 13 58.000 . . 1 . 75 . A 8 LEU CA . 25270 1 99 . 1 1 8 8 LEU CB C 13 41.900 . . 1 . 77 . A 8 LEU CB . 25270 1 100 . 1 1 8 8 LEU CG C 13 27.400 . . 1 . 80 . A 8 LEU CG . 25270 1 101 . 1 1 8 8 LEU CD1 C 13 25.200 . . 1 . 82 . A 8 LEU CD1 . 25270 1 102 . 1 1 8 8 LEU CD2 C 13 24.500 . . 1 . 84 . A 8 LEU CD2 . 25270 1 103 . 1 1 8 8 LEU N N 15 120.300 . . 1 . 73 . A 8 LEU N . 25270 1 104 . 1 1 9 9 ALA H H 1 8.453 . . 1 . 87 . A 9 ALA H . 25270 1 105 . 1 1 9 9 ALA HA H 1 4.055 . . 1 . 89 . A 9 ALA HA . 25270 1 106 . 1 1 9 9 ALA HB1 H 1 1.610 . . 1 . 91 . A 9 ALA HB1 . 25270 1 107 . 1 1 9 9 ALA HB2 H 1 1.610 . . 1 . 91 . A 9 ALA HB2 . 25270 1 108 . 1 1 9 9 ALA HB3 H 1 1.610 . . 1 . 91 . A 9 ALA HB3 . 25270 1 109 . 1 1 9 9 ALA CA C 13 55.900 . . 1 . 88 . A 9 ALA CA . 25270 1 110 . 1 1 9 9 ALA CB C 13 18.200 . . 1 . 90 . A 9 ALA CB . 25270 1 111 . 1 1 9 9 ALA N N 15 121.240 . . 1 . 86 . A 9 ALA N . 25270 1 112 . 1 1 10 10 LYS H H 1 8.250 . . 1 . 93 . A 10 LYS H . 25270 1 113 . 1 1 10 10 LYS HA H 1 4.122 . . 1 . 95 . A 10 LYS HA . 25270 1 114 . 1 1 10 10 LYS HB2 H 1 1.761 . . 1 . 98 . A 10 LYS HB2 . 25270 1 115 . 1 1 10 10 LYS HB3 H 1 2.032 . . 1 . 97 . A 10 LYS HB3 . 25270 1 116 . 1 1 10 10 LYS HG2 H 1 1.730 . . 1 . 101 . A 10 LYS HG2 . 25270 1 117 . 1 1 10 10 LYS HG3 H 1 1.517 . . 1 . 100 . A 10 LYS HG3 . 25270 1 118 . 1 1 10 10 LYS HD3 H 1 1.766 . . 1 . 103 . A 10 LYS HD3 . 25270 1 119 . 1 1 10 10 LYS HE3 H 1 3.029 . . 1 . 105 . A 10 LYS HE3 . 25270 1 120 . 1 1 10 10 LYS CA C 13 59.600 . . 1 . 94 . A 10 LYS CA . 25270 1 121 . 1 1 10 10 LYS CB C 13 32.300 . . 1 . 96 . A 10 LYS CB . 25270 1 122 . 1 1 10 10 LYS CG C 13 25.800 . . 1 . 99 . A 10 LYS CG . 25270 1 123 . 1 1 10 10 LYS CD C 13 29.400 . . 1 . 102 . A 10 LYS CD . 25270 1 124 . 1 1 10 10 LYS CE C 13 41.900 . . 1 . 104 . A 10 LYS CE . 25270 1 125 . 1 1 10 10 LYS N N 15 117.500 . . 1 . 92 . A 10 LYS N . 25270 1 126 . 1 1 11 11 PHE H H 1 8.190 . . 1 . 107 . A 11 PHE H . 25270 1 127 . 1 1 11 11 PHE HA H 1 4.521 . . 1 . 109 . A 11 PHE HA . 25270 1 128 . 1 1 11 11 PHE HB2 H 1 3.358 . . 1 . 112 . A 11 PHE HB2 . 25270 1 129 . 1 1 11 11 PHE HB3 H 1 3.427 . . 1 . 111 . A 11 PHE HB3 . 25270 1 130 . 1 1 11 11 PHE HD1 H 1 7.311 . . 1 . 114 . A 11 PHE HD1 . 25270 1 131 . 1 1 11 11 PHE HD2 H 1 7.311 . . 1 . 114 . A 11 PHE HD2 . 25270 1 132 . 1 1 11 11 PHE CA C 13 60.600 . . 1 . 108 . A 11 PHE CA . 25270 1 133 . 1 1 11 11 PHE CB C 13 39.500 . . 1 . 110 . A 11 PHE CB . 25270 1 134 . 1 1 11 11 PHE CD1 C 13 132.000 . . 1 . 113 . A 11 PHE CD1 . 25270 1 135 . 1 1 11 11 PHE CD2 C 13 132.000 . . 1 . 113 . A 11 PHE CD2 . 25270 1 136 . 1 1 11 11 PHE N N 15 121.010 . . 1 . 106 . A 11 PHE N . 25270 1 137 . 1 1 12 12 LEU H H 1 8.697 . . 1 . 116 . A 12 LEU H . 25270 1 138 . 1 1 12 12 LEU HA H 1 3.994 . . 1 . 118 . A 12 LEU HA . 25270 1 139 . 1 1 12 12 LEU HB2 H 1 1.538 . . 1 . 121 . A 12 LEU HB2 . 25270 1 140 . 1 1 12 12 LEU HB3 H 1 2.011 . . 1 . 120 . A 12 LEU HB3 . 25270 1 141 . 1 1 12 12 LEU HG H 1 2.088 . . 1 . 123 . A 12 LEU HG . 25270 1 142 . 1 1 12 12 LEU HD11 H 1 0.985 . . 1 . 125 . A 12 LEU HD11 . 25270 1 143 . 1 1 12 12 LEU HD12 H 1 0.985 . . 1 . 125 . A 12 LEU HD12 . 25270 1 144 . 1 1 12 12 LEU HD13 H 1 0.985 . . 1 . 125 . A 12 LEU HD13 . 25270 1 145 . 1 1 12 12 LEU HD21 H 1 0.961 . . 1 . 127 . A 12 LEU HD21 . 25270 1 146 . 1 1 12 12 LEU HD22 H 1 0.961 . . 1 . 127 . A 12 LEU HD22 . 25270 1 147 . 1 1 12 12 LEU HD23 H 1 0.961 . . 1 . 127 . A 12 LEU HD23 . 25270 1 148 . 1 1 12 12 LEU CA C 13 57.700 . . 1 . 117 . A 12 LEU CA . 25270 1 149 . 1 1 12 12 LEU CB C 13 41.700 . . 1 . 119 . A 12 LEU CB . 25270 1 150 . 1 1 12 12 LEU CG C 13 27.100 . . 1 . 122 . A 12 LEU CG . 25270 1 151 . 1 1 12 12 LEU CD1 C 13 25.500 . . 1 . 124 . A 12 LEU CD1 . 25270 1 152 . 1 1 12 12 LEU CD2 C 13 23.300 . . 1 . 126 . A 12 LEU CD2 . 25270 1 153 . 1 1 12 12 LEU N N 15 118.470 . . 1 . 115 . A 12 LEU N . 25270 1 154 . 1 1 13 13 GLY H H 1 8.686 . . 1 . 129 . A 13 GLY H . 25270 1 155 . 1 1 13 13 GLY HA2 H 1 3.727 . . 1 . 132 . A 13 GLY HA2 . 25270 1 156 . 1 1 13 13 GLY HA3 H 1 3.988 . . 1 . 131 . A 13 GLY HA3 . 25270 1 157 . 1 1 13 13 GLY CA C 13 47.600 . . 1 . 130 . A 13 GLY CA . 25270 1 158 . 1 1 13 13 GLY N N 15 106.150 . . 1 . 128 . A 13 GLY N . 25270 1 159 . 1 1 14 14 GLY H H 1 8.050 . . 1 . 134 . A 14 GLY H . 25270 1 160 . 1 1 14 14 GLY HA3 H 1 3.991 . . 1 . 136 . A 14 GLY HA3 . 25270 1 161 . 1 1 14 14 GLY CA C 13 47.100 . . 1 . 135 . A 14 GLY CA . 25270 1 162 . 1 1 14 14 GLY N N 15 108.600 . . 1 . 133 . A 14 GLY N . 25270 1 163 . 1 1 15 15 ILE H H 1 7.764 . . 1 . 138 . A 15 ILE H . 25270 1 164 . 1 1 15 15 ILE HA H 1 3.813 . . 1 . 140 . A 15 ILE HA . 25270 1 165 . 1 1 15 15 ILE HB H 1 2.044 . . 1 . 142 . A 15 ILE HB . 25270 1 166 . 1 1 15 15 ILE HG12 H 1 1.029 . . 1 . 145 . A 15 ILE HG12 . 25270 1 167 . 1 1 15 15 ILE HG13 H 1 1.517 . . 1 . 144 . A 15 ILE HG13 . 25270 1 168 . 1 1 15 15 ILE HG21 H 1 0.897 . . 1 . 149 . A 15 ILE HG21 . 25270 1 169 . 1 1 15 15 ILE HG22 H 1 0.897 . . 1 . 149 . A 15 ILE HG22 . 25270 1 170 . 1 1 15 15 ILE HG23 H 1 0.897 . . 1 . 149 . A 15 ILE HG23 . 25270 1 171 . 1 1 15 15 ILE HD11 H 1 0.658 . . 1 . 147 . A 15 ILE HD11 . 25270 1 172 . 1 1 15 15 ILE HD12 H 1 0.658 . . 1 . 147 . A 15 ILE HD12 . 25270 1 173 . 1 1 15 15 ILE HD13 H 1 0.658 . . 1 . 147 . A 15 ILE HD13 . 25270 1 174 . 1 1 15 15 ILE CA C 13 64.500 . . 1 . 139 . A 15 ILE CA . 25270 1 175 . 1 1 15 15 ILE CB C 13 37.400 . . 1 . 141 . A 15 ILE CB . 25270 1 176 . 1 1 15 15 ILE CG1 C 13 28.400 . . 1 . 143 . A 15 ILE CG1 . 25270 1 177 . 1 1 15 15 ILE CG2 C 13 17.500 . . 1 . 148 . A 15 ILE CG2 . 25270 1 178 . 1 1 15 15 ILE CD1 C 13 12.900 . . 1 . 146 . A 15 ILE CD1 . 25270 1 179 . 1 1 15 15 ILE N N 15 122.400 . . 1 . 137 . A 15 ILE N . 25270 1 180 . 1 1 16 16 VAL H H 1 8.133 . . 1 . 151 . A 16 VAL H . 25270 1 181 . 1 1 16 16 VAL HA H 1 3.625 . . 1 . 153 . A 16 VAL HA . 25270 1 182 . 1 1 16 16 VAL HB H 1 2.288 . . 1 . 155 . A 16 VAL HB . 25270 1 183 . 1 1 16 16 VAL HG11 H 1 1.003 . . 1 . 159 . A 16 VAL HG11 . 25270 1 184 . 1 1 16 16 VAL HG12 H 1 1.003 . . 1 . 159 . A 16 VAL HG12 . 25270 1 185 . 1 1 16 16 VAL HG13 H 1 1.003 . . 1 . 159 . A 16 VAL HG13 . 25270 1 186 . 1 1 16 16 VAL HG21 H 1 1.102 . . 1 . 157 . A 16 VAL HG21 . 25270 1 187 . 1 1 16 16 VAL HG22 H 1 1.102 . . 1 . 157 . A 16 VAL HG22 . 25270 1 188 . 1 1 16 16 VAL HG23 H 1 1.102 . . 1 . 157 . A 16 VAL HG23 . 25270 1 189 . 1 1 16 16 VAL CA C 13 67.300 . . 1 . 152 . A 16 VAL CA . 25270 1 190 . 1 1 16 16 VAL CB C 13 31.300 . . 1 . 154 . A 16 VAL CB . 25270 1 191 . 1 1 16 16 VAL CG1 C 13 21.900 . . 1 . 158 . A 16 VAL CG1 . 25270 1 192 . 1 1 16 16 VAL CG2 C 13 23.300 . . 1 . 156 . A 16 VAL CG2 . 25270 1 193 . 1 1 16 16 VAL N N 15 119.610 . . 1 . 150 . A 16 VAL N . 25270 1 194 . 1 1 17 17 ARG H H 1 8.324 . . 1 . 161 . A 17 ARG H . 25270 1 195 . 1 1 17 17 ARG HA H 1 3.982 . . 1 . 163 . A 17 ARG HA . 25270 1 196 . 1 1 17 17 ARG HB2 H 1 1.900 . . 1 . 166 . A 17 ARG HB2 . 25270 1 197 . 1 1 17 17 ARG HB3 H 1 2.009 . . 1 . 165 . A 17 ARG HB3 . 25270 1 198 . 1 1 17 17 ARG HG2 H 1 1.895 . . 1 . 169 . A 17 ARG HG2 . 25270 1 199 . 1 1 17 17 ARG HG3 H 1 1.683 . . 1 . 168 . A 17 ARG HG3 . 25270 1 200 . 1 1 17 17 ARG HD3 H 1 3.288 . . 1 . 171 . A 17 ARG HD3 . 25270 1 201 . 1 1 17 17 ARG CA C 13 60.100 . . 1 . 162 . A 17 ARG CA . 25270 1 202 . 1 1 17 17 ARG CB C 13 30.100 . . 1 . 164 . A 17 ARG CB . 25270 1 203 . 1 1 17 17 ARG CG C 13 28.200 . . 1 . 167 . A 17 ARG CG . 25270 1 204 . 1 1 17 17 ARG CD C 13 43.400 . . 1 . 170 . A 17 ARG CD . 25270 1 205 . 1 1 17 17 ARG N N 15 118.380 . . 1 . 160 . A 17 ARG N . 25270 1 206 . 1 1 18 18 ALA H H 1 7.914 . . 1 . 173 . A 18 ALA H . 25270 1 207 . 1 1 18 18 ALA HA H 1 4.256 . . 1 . 175 . A 18 ALA HA . 25270 1 208 . 1 1 18 18 ALA HB1 H 1 1.577 . . 1 . 177 . A 18 ALA HB1 . 25270 1 209 . 1 1 18 18 ALA HB2 H 1 1.577 . . 1 . 177 . A 18 ALA HB2 . 25270 1 210 . 1 1 18 18 ALA HB3 H 1 1.577 . . 1 . 177 . A 18 ALA HB3 . 25270 1 211 . 1 1 18 18 ALA CA C 13 54.700 . . 1 . 174 . A 18 ALA CA . 25270 1 212 . 1 1 18 18 ALA CB C 13 18.100 . . 1 . 176 . A 18 ALA CB . 25270 1 213 . 1 1 18 18 ALA N N 15 121.190 . . 1 . 172 . A 18 ALA N . 25270 1 214 . 1 1 19 19 MET H H 1 8.239 . . 1 . 179 . A 19 MET H . 25270 1 215 . 1 1 19 19 MET HA H 1 4.221 . . 1 . 181 . A 19 MET HA . 25270 1 216 . 1 1 19 19 MET HB2 H 1 2.186 . . 1 . 184 . A 19 MET HB2 . 25270 1 217 . 1 1 19 19 MET HB3 H 1 2.327 . . 1 . 183 . A 19 MET HB3 . 25270 1 218 . 1 1 19 19 MET HG2 H 1 2.571 . . 1 . 187 . A 19 MET HG2 . 25270 1 219 . 1 1 19 19 MET HG3 H 1 2.848 . . 1 . 186 . A 19 MET HG3 . 25270 1 220 . 1 1 19 19 MET HE1 H 1 2.067 . . 1 . 189 . A 19 MET HE1 . 25270 1 221 . 1 1 19 19 MET HE2 H 1 2.067 . . 1 . 189 . A 19 MET HE2 . 25270 1 222 . 1 1 19 19 MET HE3 H 1 2.067 . . 1 . 189 . A 19 MET HE3 . 25270 1 223 . 1 1 19 19 MET CA C 13 58.700 . . 1 . 180 . A 19 MET CA . 25270 1 224 . 1 1 19 19 MET CB C 13 33.500 . . 1 . 182 . A 19 MET CB . 25270 1 225 . 1 1 19 19 MET CG C 13 32.800 . . 1 . 185 . A 19 MET CG . 25270 1 226 . 1 1 19 19 MET CE C 13 17.300 . . 1 . 188 . A 19 MET CE . 25270 1 227 . 1 1 19 19 MET N N 15 117.090 . . 1 . 178 . A 19 MET N . 25270 1 228 . 1 1 20 20 LEU H H 1 8.238 . . 1 . 191 . A 20 LEU H . 25270 1 229 . 1 1 20 20 LEU HA H 1 4.296 . . 1 . 193 . A 20 LEU HA . 25270 1 230 . 1 1 20 20 LEU HB2 H 1 1.709 . . 1 . 196 . A 20 LEU HB2 . 25270 1 231 . 1 1 20 20 LEU HB3 H 1 1.937 . . 1 . 195 . A 20 LEU HB3 . 25270 1 232 . 1 1 20 20 LEU HG H 1 1.978 . . 1 . 198 . A 20 LEU HG . 25270 1 233 . 1 1 20 20 LEU HD11 H 1 0.958 . . 1 . 200 . A 20 LEU HD11 . 25270 1 234 . 1 1 20 20 LEU HD12 H 1 0.958 . . 1 . 200 . A 20 LEU HD12 . 25270 1 235 . 1 1 20 20 LEU HD13 H 1 0.958 . . 1 . 200 . A 20 LEU HD13 . 25270 1 236 . 1 1 20 20 LEU HD21 H 1 0.944 . . 1 . 202 . A 20 LEU HD21 . 25270 1 237 . 1 1 20 20 LEU HD22 H 1 0.944 . . 1 . 202 . A 20 LEU HD22 . 25270 1 238 . 1 1 20 20 LEU HD23 H 1 0.944 . . 1 . 202 . A 20 LEU HD23 . 25270 1 239 . 1 1 20 20 LEU CA C 13 56.900 . . 1 . 192 . A 20 LEU CA . 25270 1 240 . 1 1 20 20 LEU CB C 13 41.800 . . 1 . 194 . A 20 LEU CB . 25270 1 241 . 1 1 20 20 LEU CG C 13 27.100 . . 1 . 197 . A 20 LEU CG . 25270 1 242 . 1 1 20 20 LEU CD1 C 13 25.800 . . 1 . 199 . A 20 LEU CD1 . 25270 1 243 . 1 1 20 20 LEU CD2 C 13 23.300 . . 1 . 201 . A 20 LEU CD2 . 25270 1 244 . 1 1 20 20 LEU N N 15 117.790 . . 1 . 190 . A 20 LEU N . 25270 1 245 . 1 1 21 21 GLY H H 1 8.036 . . 1 . 204 . A 21 GLY H . 25270 1 246 . 1 1 21 21 GLY HA3 H 1 4.045 . . 1 . 206 . A 21 GLY HA3 . 25270 1 247 . 1 1 21 21 GLY CA C 13 46.300 . . 1 . 205 . A 21 GLY CA . 25270 1 248 . 1 1 21 21 GLY N N 15 105.850 . . 1 . 203 . A 21 GLY N . 25270 1 249 . 1 1 22 22 SER H H 1 7.868 . . 1 . 208 . A 22 SER H . 25270 1 250 . 1 1 22 22 SER HA H 1 4.447 . . 1 . 210 . A 22 SER HA . 25270 1 251 . 1 1 22 22 SER HB3 H 1 3.846 . . 1 . 212 . A 22 SER HB3 . 25270 1 252 . 1 1 22 22 SER CA C 13 59.700 . . 1 . 209 . A 22 SER CA . 25270 1 253 . 1 1 22 22 SER CB C 13 63.700 . . 1 . 211 . A 22 SER CB . 25270 1 254 . 1 1 22 22 SER N N 15 115.100 . . 1 . 207 . A 22 SER N . 25270 1 255 . 1 1 23 23 PHE H H 1 7.855 . . 1 . 214 . A 23 PHE H . 25270 1 256 . 1 1 23 23 PHE HA H 1 4.656 . . 1 . 216 . A 23 PHE HA . 25270 1 257 . 1 1 23 23 PHE HB2 H 1 3.121 . . 1 . 219 . A 23 PHE HB2 . 25270 1 258 . 1 1 23 23 PHE HB3 H 1 3.329 . . 1 . 218 . A 23 PHE HB3 . 25270 1 259 . 1 1 23 23 PHE HD1 H 1 7.414 . . 1 . 221 . A 23 PHE HD1 . 25270 1 260 . 1 1 23 23 PHE HD2 H 1 7.414 . . 1 . 221 . A 23 PHE HD2 . 25270 1 261 . 1 1 23 23 PHE CA C 13 58.100 . . 1 . 215 . A 23 PHE CA . 25270 1 262 . 1 1 23 23 PHE CB C 13 39.500 . . 1 . 217 . A 23 PHE CB . 25270 1 263 . 1 1 23 23 PHE CD1 C 13 132.100 . . 1 . 220 . A 23 PHE CD1 . 25270 1 264 . 1 1 23 23 PHE CD2 C 13 132.100 . . 1 . 220 . A 23 PHE CD2 . 25270 1 265 . 1 1 23 23 PHE N N 15 119.750 . . 1 . 213 . A 23 PHE N . 25270 1 266 . 1 1 24 24 ARG H H 1 7.903 . . 1 . 223 . A 24 ARG H . 25270 1 267 . 1 1 24 24 ARG HA H 1 4.430 . . 1 . 225 . A 24 ARG HA . 25270 1 268 . 1 1 24 24 ARG HB2 H 1 1.859 . . 1 . 228 . A 24 ARG HB2 . 25270 1 269 . 1 1 24 24 ARG HB3 H 1 1.973 . . 1 . 227 . A 24 ARG HB3 . 25270 1 270 . 1 1 24 24 ARG HG2 H 1 1.661 . . 1 . 231 . A 24 ARG HG2 . 25270 1 271 . 1 1 24 24 ARG HG3 H 1 1.713 . . 1 . 230 . A 24 ARG HG3 . 25270 1 272 . 1 1 24 24 ARG HD3 H 1 3.279 . . 1 . 233 . A 24 ARG HD3 . 25270 1 273 . 1 1 24 24 ARG CA C 13 56.100 . . 1 . 224 . A 24 ARG CA . 25270 1 274 . 1 1 24 24 ARG CB C 13 31.200 . . 1 . 226 . A 24 ARG CB . 25270 1 275 . 1 1 24 24 ARG CG C 13 27.200 . . 1 . 229 . A 24 ARG CG . 25270 1 276 . 1 1 24 24 ARG CD C 13 43.500 . . 1 . 232 . A 24 ARG CD . 25270 1 277 . 1 1 24 24 ARG N N 15 120.690 . . 1 . 222 . A 24 ARG N . 25270 1 278 . 1 1 25 25 LYS H H 1 8.368 . . 1 . 235 . A 25 LYS H . 25270 1 279 . 1 1 25 25 LYS HA H 1 4.446 . . 1 . 237 . A 25 LYS HA . 25270 1 280 . 1 1 25 25 LYS HB2 H 1 1.833 . . 1 . 240 . A 25 LYS HB2 . 25270 1 281 . 1 1 25 25 LYS HB3 H 1 1.951 . . 1 . 239 . A 25 LYS HB3 . 25270 1 282 . 1 1 25 25 LYS HG3 H 1 1.535 . . 1 . 242 . A 25 LYS HG3 . 25270 1 283 . 1 1 25 25 LYS HD3 H 1 1.793 . . 1 . 244 . A 25 LYS HD3 . 25270 1 284 . 1 1 25 25 LYS HE3 H 1 3.089 . . 1 . 246 . A 25 LYS HE3 . 25270 1 285 . 1 1 25 25 LYS CA C 13 56.100 . . 1 . 236 . A 25 LYS CA . 25270 1 286 . 1 1 25 25 LYS CB C 13 33.300 . . 1 . 238 . A 25 LYS CB . 25270 1 287 . 1 1 25 25 LYS CG C 13 24.600 . . 1 . 241 . A 25 LYS CG . 25270 1 288 . 1 1 25 25 LYS CD C 13 29.000 . . 1 . 243 . A 25 LYS CD . 25270 1 289 . 1 1 25 25 LYS CE C 13 42.000 . . 1 . 245 . A 25 LYS CE . 25270 1 290 . 1 1 25 25 LYS N N 15 123.030 . . 1 . 234 . A 25 LYS N . 25270 1 291 . 1 1 26 26 ASP H H 1 8.003 . . 1 . 248 . A 26 ASP H . 25270 1 292 . 1 1 26 26 ASP HA H 1 4.453 . . 1 . 250 . A 26 ASP HA . 25270 1 293 . 1 1 26 26 ASP HB2 H 1 2.636 . . 1 . 253 . A 26 ASP HB2 . 25270 1 294 . 1 1 26 26 ASP HB3 H 1 2.731 . . 1 . 252 . A 26 ASP HB3 . 25270 1 295 . 1 1 26 26 ASP CA C 13 55.700 . . 1 . 249 . A 26 ASP CA . 25270 1 296 . 1 1 26 26 ASP CB C 13 42.300 . . 1 . 251 . A 26 ASP CB . 25270 1 297 . 1 1 26 26 ASP N N 15 126.740 . . 1 . 247 . A 26 ASP N . 25270 1 stop_ save_