data_19504 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19504 _Entry.Title ; baa38 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-18 _Entry.Accession_date 2013-09-18 _Entry.Last_release_date 2014-09-29 _Entry.Original_release_date 2014-09-29 _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 'A beta-alpha-alpha dimer motif held together by a ...WXCXW... hub, and employing the key features of the RHH1 superfamily. Designed & optimized using Foldit.' _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 Brandon Kier . L. . 19504 2 William Sheffler . . . 19504 3 David Baker . . . 19504 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' . 19504 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Homodimer . 19504 Hub-linked . 19504 Miniprotein . 19504 'RHH1 Superfamily' . 19504 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19504 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 294 19504 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 . . 2014-09-29 2013-09-18 original author . 19504 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19503 'WW Domain with Loop 1 Excised' 19504 BMRB 19505 'WW Domain Strand-Swapped Dimer' 19504 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19504 _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 'Covalent Assembly of Homooligomeric Proteins Using Structure-templating Hubs' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _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 Brandon Kier . L. . 19504 1 2 William Sheffler . . . 19504 1 3 David Baker . . . 19504 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19504 _Assembly.ID 1 _Assembly.Name baa38 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 baa38_1 1 $entity A . yes native no no . . . 19504 1 2 baa38_2 1 $entity B . yes native no no . . . 19504 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19504 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RWLCIWLSDQTLEDLEKMAR REGLSKSEMINVALQHYK ; _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4599.372 _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 . ARG . 19504 1 2 . TRP . 19504 1 3 . LEU . 19504 1 4 . CYS . 19504 1 5 . ILE . 19504 1 6 . TRP . 19504 1 7 . LEU . 19504 1 8 . SER . 19504 1 9 . ASP . 19504 1 10 . GLN . 19504 1 11 . THR . 19504 1 12 . LEU . 19504 1 13 . GLU . 19504 1 14 . ASP . 19504 1 15 . LEU . 19504 1 16 . GLU . 19504 1 17 . LYS . 19504 1 18 . MET . 19504 1 19 . ALA . 19504 1 20 . ARG . 19504 1 21 . ARG . 19504 1 22 . GLU . 19504 1 23 . GLY . 19504 1 24 . LEU . 19504 1 25 . SER . 19504 1 26 . LYS . 19504 1 27 . SER . 19504 1 28 . GLU . 19504 1 29 . MET . 19504 1 30 . ILE . 19504 1 31 . ASN . 19504 1 32 . VAL . 19504 1 33 . ALA . 19504 1 34 . LEU . 19504 1 35 . GLN . 19504 1 36 . HIS . 19504 1 37 . TYR . 19504 1 38 . LYS . 19504 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 19504 1 . TRP 2 2 19504 1 . LEU 3 3 19504 1 . CYS 4 4 19504 1 . ILE 5 5 19504 1 . TRP 6 6 19504 1 . LEU 7 7 19504 1 . SER 8 8 19504 1 . ASP 9 9 19504 1 . GLN 10 10 19504 1 . THR 11 11 19504 1 . LEU 12 12 19504 1 . GLU 13 13 19504 1 . ASP 14 14 19504 1 . LEU 15 15 19504 1 . GLU 16 16 19504 1 . LYS 17 17 19504 1 . MET 18 18 19504 1 . ALA 19 19 19504 1 . ARG 20 20 19504 1 . ARG 21 21 19504 1 . GLU 22 22 19504 1 . GLY 23 23 19504 1 . LEU 24 24 19504 1 . SER 25 25 19504 1 . LYS 26 26 19504 1 . SER 27 27 19504 1 . GLU 28 28 19504 1 . MET 29 29 19504 1 . ILE 30 30 19504 1 . ASN 31 31 19504 1 . VAL 32 32 19504 1 . ALA 33 33 19504 1 . LEU 34 34 19504 1 . GLN 35 35 19504 1 . HIS 36 36 19504 1 . TYR 37 37 19504 1 . LYS 38 38 19504 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 19504 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19504 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 19504 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . 'peptide synthesis via GenScript; dimerized and purified in-house (University of Washington)' . . 19504 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19504 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM protein (0.5 mM dimer)' _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 baa38 'natural abundance' . . 1 $entity . . . . . mM . . . . 19504 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19504 1 3 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 19504 1 4 H20 'natural abundance' . . . . . . 90 . . % . . . . 19504 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19504 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 19504 _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' 0.11 . M 19504 1 pH 5 . pH 19504 1 pressure 1 . atm 19504 1 temperature 280 . K 19504 1 stop_ save_ ############################ # Computer software used # ############################ save_Foldit _Software.Sf_category software _Software.Sf_framecode Foldit _Software.Entry_ID 19504 _Software.ID 1 _Software.Name Foldit _Software.Version . _Software.Details 'Stand-alone version of Foldit used to design & optimize the initial structure and model NOEs for refinement.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'David Baker et al, University of Washington' . . 19504 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID design 19504 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19504 _Software.ID 2 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19504 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19504 2 'structure solution' 19504 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19504 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19504 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19504 3 'data analysis' 19504 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 19504 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19504 _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 . 700 . . . 19504 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 19504 _Experiment_list.ID 1 _Experiment_list.Details 'protein concentration: 1 mM per chain. (Largely irrelevant since dimerization is covalent, via a WXCXW hub.)' 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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19504 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19504 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19504 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19504 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . . . . . 19504 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 19504 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 . 19504 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19504 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 3.341 0.01 . 1 . . . A 1 ARG HA . 19504 1 2 . 1 1 1 1 ARG HB2 H 1 1.604 0.01 . 2 . . . A 1 ARG HB2 . 19504 1 3 . 1 1 1 1 ARG HB3 H 1 1.562 0.01 . 2 . . . A 1 ARG HB3 . 19504 1 4 . 1 1 1 1 ARG HG2 H 1 1.509 0.01 . 2 . . . A 1 ARG HG2 . 19504 1 5 . 1 1 1 1 ARG HG3 H 1 1.509 0.01 . 2 . . . A 1 ARG HG3 . 19504 1 6 . 1 1 1 1 ARG HD2 H 1 3.095 0.01 . 2 . . . A 1 ARG HD2 . 19504 1 7 . 1 1 1 1 ARG HD3 H 1 3.095 0.01 . 2 . . . A 1 ARG HD3 . 19504 1 8 . 1 1 1 1 ARG HE H 1 7.234 0.01 . 1 . . . A 1 ARG HE . 19504 1 9 . 1 1 2 2 TRP H H 1 9.010 0.02 . 1 . . . A 2 TRP H . 19504 1 10 . 1 1 2 2 TRP HA H 1 5.088 0.01 . 1 . . . A 2 TRP HA . 19504 1 11 . 1 1 2 2 TRP HB2 H 1 3.111 0.01 . 1 . . . A 2 TRP HB2 . 19504 1 12 . 1 1 2 2 TRP HB3 H 1 3.099 0.01 . 1 . . . A 2 TRP HB3 . 19504 1 13 . 1 1 2 2 TRP HD1 H 1 7.459 0.01 . 1 . . . A 2 TRP HD1 . 19504 1 14 . 1 1 2 2 TRP HE1 H 1 10.37 0.01 . 1 . . . A 2 TRP HE1 . 19504 1 15 . 1 1 2 2 TRP HE3 H 1 7.235 0.01 . 1 . . . A 2 TRP HE3 . 19504 1 16 . 1 1 2 2 TRP HZ2 H 1 7.375 0.01 . 1 . . . A 2 TRP HZ2 . 19504 1 17 . 1 1 2 2 TRP HZ3 H 1 7.076 0.01 . 1 . . . A 2 TRP HZ3 . 19504 1 18 . 1 1 2 2 TRP HH2 H 1 7.216 0.01 . 1 . . . A 2 TRP HH2 . 19504 1 19 . 1 1 3 3 LEU H H 1 9.506 0.02 . 1 . . . A 3 LEU H . 19504 1 20 . 1 1 3 3 LEU HA H 1 4.690 0.01 . 1 . . . A 3 LEU HA . 19504 1 21 . 1 1 3 3 LEU HB2 H 1 1.697 0.01 . 2 . . . A 3 LEU HB2 . 19504 1 22 . 1 1 3 3 LEU HB3 H 1 1.261 0.01 . 2 . . . A 3 LEU HB3 . 19504 1 23 . 1 1 3 3 LEU HG H 1 1.410 0.01 . 1 . . . A 3 LEU HG . 19504 1 24 . 1 1 3 3 LEU HD11 H 1 0.856 0.01 . 1 . . . A 3 LEU HD11 . 19504 1 25 . 1 1 3 3 LEU HD12 H 1 0.856 0.01 . 1 . . . A 3 LEU HD12 . 19504 1 26 . 1 1 3 3 LEU HD13 H 1 0.856 0.01 . 1 . . . A 3 LEU HD13 . 19504 1 27 . 1 1 3 3 LEU HD21 H 1 0.646 0.01 . 1 . . . A 3 LEU HD21 . 19504 1 28 . 1 1 3 3 LEU HD22 H 1 0.646 0.01 . 1 . . . A 3 LEU HD22 . 19504 1 29 . 1 1 3 3 LEU HD23 H 1 0.646 0.01 . 1 . . . A 3 LEU HD23 . 19504 1 30 . 1 1 4 4 CYS H H 1 8.997 0.02 . 1 . . . A 4 CYS H . 19504 1 31 . 1 1 4 4 CYS HA H 1 5.805 0.01 . 1 . . . A 4 CYS HA . 19504 1 32 . 1 1 4 4 CYS HB2 H 1 2.989 0.01 . 1 . . . A 4 CYS HB2 . 19504 1 33 . 1 1 4 4 CYS HB3 H 1 2.636 0.01 . 1 . . . A 4 CYS HB3 . 19504 1 34 . 1 1 5 5 ILE H H 1 9.319 0.02 . 1 . . . A 5 ILE H . 19504 1 35 . 1 1 5 5 ILE HA H 1 4.775 0.01 . 1 . . . A 5 ILE HA . 19504 1 36 . 1 1 5 5 ILE HB H 1 1.906 0.01 . 1 . . . A 5 ILE HB . 19504 1 37 . 1 1 5 5 ILE HG12 H 1 1.444 0.01 . 2 . . . A 5 ILE HG12 . 19504 1 38 . 1 1 5 5 ILE HG13 H 1 1.221 0.01 . 1 . . . A 5 ILE HG13 . 19504 1 39 . 1 1 5 5 ILE HG21 H 1 0.828 0.01 . 1 . . . A 5 ILE HG21 . 19504 1 40 . 1 1 5 5 ILE HG22 H 1 0.828 0.01 . 1 . . . A 5 ILE HG22 . 19504 1 41 . 1 1 5 5 ILE HG23 H 1 0.828 0.01 . 1 . . . A 5 ILE HG23 . 19504 1 42 . 1 1 5 5 ILE HD11 H 1 0.760 0.01 . 1 . . . A 5 ILE HD11 . 19504 1 43 . 1 1 5 5 ILE HD12 H 1 0.760 0.01 . 1 . . . A 5 ILE HD12 . 19504 1 44 . 1 1 5 5 ILE HD13 H 1 0.760 0.01 . 1 . . . A 5 ILE HD13 . 19504 1 45 . 1 1 6 6 TRP H H 1 8.606 0.02 . 1 . . . A 6 TRP H . 19504 1 46 . 1 1 6 6 TRP HA H 1 4.356 0.01 . 1 . . . A 6 TRP HA . 19504 1 47 . 1 1 6 6 TRP HB2 H 1 2.689 0.01 . 1 . . . A 6 TRP HB2 . 19504 1 48 . 1 1 6 6 TRP HB3 H 1 1.740 0.01 . 1 . . . A 6 TRP HB3 . 19504 1 49 . 1 1 6 6 TRP HD1 H 1 6.669 0.01 . 1 . . . A 6 TRP HD1 . 19504 1 50 . 1 1 6 6 TRP HE1 H 1 10.16 0.01 . 1 . . . A 6 TRP HE1 . 19504 1 51 . 1 1 6 6 TRP HE3 H 1 5.602 0.01 . 1 . . . A 6 TRP HE3 . 19504 1 52 . 1 1 6 6 TRP HZ2 H 1 7.370 0.01 . 1 . . . A 6 TRP HZ2 . 19504 1 53 . 1 1 6 6 TRP HZ3 H 1 6.734 0.01 . 1 . . . A 6 TRP HZ3 . 19504 1 54 . 1 1 6 6 TRP HH2 H 1 7.116 0.01 . 1 . . . A 6 TRP HH2 . 19504 1 55 . 1 1 7 7 LEU H H 1 7.784 0.02 . 1 . . . A 7 LEU H . 19504 1 56 . 1 1 7 7 LEU HA H 1 4.528 0.01 . 1 . . . A 7 LEU HA . 19504 1 57 . 1 1 7 7 LEU HB2 H 1 1.210 0.01 . 1 . . . A 7 LEU HB2 . 19504 1 58 . 1 1 7 7 LEU HB3 H 1 1.157 0.01 . 1 . . . A 7 LEU HB3 . 19504 1 59 . 1 1 7 7 LEU HG H 1 1.428 0.01 . 1 . . . A 7 LEU HG . 19504 1 60 . 1 1 7 7 LEU HD11 H 1 0.802 0.01 . 2 . . . A 7 LEU HD11 . 19504 1 61 . 1 1 7 7 LEU HD12 H 1 0.802 0.01 . 2 . . . A 7 LEU HD12 . 19504 1 62 . 1 1 7 7 LEU HD13 H 1 0.802 0.01 . 2 . . . A 7 LEU HD13 . 19504 1 63 . 1 1 7 7 LEU HD21 H 1 0.802 0.01 . 2 . . . A 7 LEU HD21 . 19504 1 64 . 1 1 7 7 LEU HD22 H 1 0.802 0.01 . 2 . . . A 7 LEU HD22 . 19504 1 65 . 1 1 7 7 LEU HD23 H 1 0.802 0.01 . 2 . . . A 7 LEU HD23 . 19504 1 66 . 1 1 8 8 SER H H 1 8.678 0.02 . 1 . . . A 8 SER H . 19504 1 67 . 1 1 8 8 SER HA H 1 4.275 0.01 . 1 . . . A 8 SER HA . 19504 1 68 . 1 1 8 8 SER HB2 H 1 4.021 0.01 . 2 . . . A 8 SER HB2 . 19504 1 69 . 1 1 8 8 SER HB3 H 1 4.010 0.01 . 2 . . . A 8 SER HB3 . 19504 1 70 . 1 1 9 9 ASP H H 1 9.066 0.02 . 1 . . . A 9 ASP H . 19504 1 71 . 1 1 9 9 ASP HA H 1 4.175 0.01 . 1 . . . A 9 ASP HA . 19504 1 72 . 1 1 9 9 ASP HB2 H 1 2.782 0.01 . 2 . . . A 9 ASP HB2 . 19504 1 73 . 1 1 9 9 ASP HB3 H 1 2.779 0.01 . 2 . . . A 9 ASP HB3 . 19504 1 74 . 1 1 10 10 GLN H H 1 8.689 0.02 . 1 . . . A 10 GLN H . 19504 1 75 . 1 1 10 10 GLN HA H 1 3.958 0.01 . 1 . . . A 10 GLN HA . 19504 1 76 . 1 1 10 10 GLN HB2 H 1 2.080 0.01 . 2 . . . A 10 GLN HB2 . 19504 1 77 . 1 1 10 10 GLN HB3 H 1 1.898 0.01 . 2 . . . A 10 GLN HB3 . 19504 1 78 . 1 1 10 10 GLN HG2 H 1 2.321 0.01 . 2 . . . A 10 GLN HG2 . 19504 1 79 . 1 1 10 10 GLN HG3 H 1 2.321 0.01 . 2 . . . A 10 GLN HG3 . 19504 1 80 . 1 1 10 10 GLN HE21 H 1 6.994 0.01 . 1 . . . A 10 GLN HE21 . 19504 1 81 . 1 1 10 10 GLN HE22 H 1 7.495 0.01 . 1 . . . A 10 GLN HE22 . 19504 1 82 . 1 1 11 11 THR H H 1 8.000 0.02 . 1 . . . A 11 THR H . 19504 1 83 . 1 1 11 11 THR HA H 1 4.045 0.01 . 1 . . . A 11 THR HA . 19504 1 84 . 1 1 11 11 THR HB H 1 3.852 0.01 . 1 . . . A 11 THR HB . 19504 1 85 . 1 1 11 11 THR HG21 H 1 1.207 0.01 . 1 . . . A 11 THR HG21 . 19504 1 86 . 1 1 11 11 THR HG22 H 1 1.207 0.01 . 1 . . . A 11 THR HG22 . 19504 1 87 . 1 1 11 11 THR HG23 H 1 1.207 0.01 . 1 . . . A 11 THR HG23 . 19504 1 88 . 1 1 12 12 LEU H H 1 8.482 0.02 . 1 . . . A 12 LEU H . 19504 1 89 . 1 1 12 12 LEU HA H 1 3.832 0.01 . 1 . . . A 12 LEU HA . 19504 1 90 . 1 1 12 12 LEU HB2 H 1 1.436 0.01 . 2 . . . A 12 LEU HB2 . 19504 1 91 . 1 1 12 12 LEU HB3 H 1 1.408 0.01 . 2 . . . A 12 LEU HB3 . 19504 1 92 . 1 1 12 12 LEU HG H 1 1.671 0.01 . 1 . . . A 12 LEU HG . 19504 1 93 . 1 1 12 12 LEU HD11 H 1 0.740 0.01 . 1 . . . A 12 LEU HD11 . 19504 1 94 . 1 1 12 12 LEU HD12 H 1 0.740 0.01 . 1 . . . A 12 LEU HD12 . 19504 1 95 . 1 1 12 12 LEU HD13 H 1 0.740 0.01 . 1 . . . A 12 LEU HD13 . 19504 1 96 . 1 1 12 12 LEU HD21 H 1 0.617 0.01 . 1 . . . A 12 LEU HD21 . 19504 1 97 . 1 1 12 12 LEU HD22 H 1 0.617 0.01 . 1 . . . A 12 LEU HD22 . 19504 1 98 . 1 1 12 12 LEU HD23 H 1 0.617 0.01 . 1 . . . A 12 LEU HD23 . 19504 1 99 . 1 1 13 13 GLU H H 1 8.242 0.02 . 1 . . . A 13 GLU H . 19504 1 100 . 1 1 13 13 GLU HA H 1 4.031 0.01 . 1 . . . A 13 GLU HA . 19504 1 101 . 1 1 13 13 GLU HB2 H 1 2.149 0.01 . 2 . . . A 13 GLU HB2 . 19504 1 102 . 1 1 13 13 GLU HB3 H 1 2.067 0.01 . 2 . . . A 13 GLU HB3 . 19504 1 103 . 1 1 13 13 GLU HG2 H 1 2.527 0.01 . 2 . . . A 13 GLU HG2 . 19504 1 104 . 1 1 13 13 GLU HG3 H 1 2.459 0.01 . 2 . . . A 13 GLU HG3 . 19504 1 105 . 1 1 14 14 ASP H H 1 8.128 0.02 . 1 . . . A 14 ASP H . 19504 1 106 . 1 1 14 14 ASP HA H 1 4.384 0.01 . 1 . . . A 14 ASP HA . 19504 1 107 . 1 1 14 14 ASP HB2 H 1 3.101 0.01 . 2 . . . A 14 ASP HB2 . 19504 1 108 . 1 1 14 14 ASP HB3 H 1 2.917 0.01 . 2 . . . A 14 ASP HB3 . 19504 1 109 . 1 1 15 15 LEU H H 1 8.721 0.02 . 1 . . . A 15 LEU H . 19504 1 110 . 1 1 15 15 LEU HA H 1 4.018 0.01 . 1 . . . A 15 LEU HA . 19504 1 111 . 1 1 15 15 LEU HB2 H 1 1.443 0.01 . 2 . . . A 15 LEU HB2 . 19504 1 112 . 1 1 15 15 LEU HB3 H 1 1.401 0.01 . 2 . . . A 15 LEU HB3 . 19504 1 113 . 1 1 15 15 LEU HG H 1 1.401 0.01 . 1 . . . A 15 LEU HG . 19504 1 114 . 1 1 15 15 LEU HD11 H 1 0.923 0.01 . 1 . . . A 15 LEU HD11 . 19504 1 115 . 1 1 15 15 LEU HD12 H 1 0.923 0.01 . 1 . . . A 15 LEU HD12 . 19504 1 116 . 1 1 15 15 LEU HD13 H 1 0.923 0.01 . 1 . . . A 15 LEU HD13 . 19504 1 117 . 1 1 15 15 LEU HD21 H 1 0.737 0.01 . 1 . . . A 15 LEU HD21 . 19504 1 118 . 1 1 15 15 LEU HD22 H 1 0.737 0.01 . 1 . . . A 15 LEU HD22 . 19504 1 119 . 1 1 15 15 LEU HD23 H 1 0.737 0.01 . 1 . . . A 15 LEU HD23 . 19504 1 120 . 1 1 16 16 GLU H H 1 8.468 0.02 . 1 . . . A 16 GLU H . 19504 1 121 . 1 1 16 16 GLU HA H 1 3.919 0.01 . 1 . . . A 16 GLU HA . 19504 1 122 . 1 1 16 16 GLU HB2 H 1 2.239 0.01 . 2 . . . A 16 GLU HB2 . 19504 1 123 . 1 1 16 16 GLU HB3 H 1 2.058 0.01 . 2 . . . A 16 GLU HB3 . 19504 1 124 . 1 1 16 16 GLU HG2 H 1 2.554 0.01 . 2 . . . A 16 GLU HG2 . 19504 1 125 . 1 1 16 16 GLU HG3 H 1 2.455 0.01 . 2 . . . A 16 GLU HG3 . 19504 1 126 . 1 1 17 17 LYS H H 1 8.128 0.02 . 1 . . . A 17 LYS H . 19504 1 127 . 1 1 17 17 LYS HA H 1 3.988 0.01 . 1 . . . A 17 LYS HA . 19504 1 128 . 1 1 17 17 LYS HB2 H 1 1.969 0.01 . 2 . . . A 17 LYS HB2 . 19504 1 129 . 1 1 17 17 LYS HB3 H 1 1.898 0.01 . 2 . . . A 17 LYS HB3 . 19504 1 130 . 1 1 17 17 LYS HG2 H 1 1.681 0.01 . 2 . . . A 17 LYS HG2 . 19504 1 131 . 1 1 17 17 LYS HG3 H 1 1.398 0.01 . 2 . . . A 17 LYS HG3 . 19504 1 132 . 1 1 17 17 LYS HD2 H 1 1.686 0.01 . 2 . . . A 17 LYS HD2 . 19504 1 133 . 1 1 17 17 LYS HD3 H 1 1.686 0.01 . 2 . . . A 17 LYS HD3 . 19504 1 134 . 1 1 17 17 LYS HE2 H 1 2.956 0.01 . 2 . . . A 17 LYS HE2 . 19504 1 135 . 1 1 17 17 LYS HE3 H 1 2.956 0.01 . 2 . . . A 17 LYS HE3 . 19504 1 136 . 1 1 18 18 MET H H 1 8.403 0.02 . 1 . . . A 18 MET H . 19504 1 137 . 1 1 18 18 MET HA H 1 4.115 0.01 . 1 . . . A 18 MET HA . 19504 1 138 . 1 1 18 18 MET HB2 H 1 2.290 0.01 . 2 . . . A 18 MET HB2 . 19504 1 139 . 1 1 18 18 MET HB3 H 1 2.178 0.01 . 2 . . . A 18 MET HB3 . 19504 1 140 . 1 1 18 18 MET HG2 H 1 2.732 0.01 . 2 . . . A 18 MET HG2 . 19504 1 141 . 1 1 18 18 MET HG3 H 1 2.717 0.01 . 2 . . . A 18 MET HG3 . 19504 1 142 . 1 1 18 18 MET HE1 H 1 2.097 0.01 . 1 . . . A 18 MET HE1 . 19504 1 143 . 1 1 18 18 MET HE2 H 1 2.097 0.01 . 1 . . . A 18 MET HE2 . 19504 1 144 . 1 1 18 18 MET HE3 H 1 2.097 0.01 . 1 . . . A 18 MET HE3 . 19504 1 145 . 1 1 19 19 ALA H H 1 8.719 0.02 . 1 . . . A 19 ALA H . 19504 1 146 . 1 1 19 19 ALA HA H 1 3.783 0.01 . 1 . . . A 19 ALA HA . 19504 1 147 . 1 1 19 19 ALA HB1 H 1 1.318 0.01 . 1 . . . A 19 ALA HB1 . 19504 1 148 . 1 1 19 19 ALA HB2 H 1 1.318 0.01 . 1 . . . A 19 ALA HB2 . 19504 1 149 . 1 1 19 19 ALA HB3 H 1 1.318 0.01 . 1 . . . A 19 ALA HB3 . 19504 1 150 . 1 1 20 20 ARG H H 1 7.889 0.02 . 1 . . . A 20 ARG H . 19504 1 151 . 1 1 20 20 ARG HA H 1 4.121 0.01 . 1 . . . A 20 ARG HA . 19504 1 152 . 1 1 20 20 ARG HB2 H 1 1.959 0.01 . 2 . . . A 20 ARG HB2 . 19504 1 153 . 1 1 20 20 ARG HB3 H 1 1.898 0.01 . 2 . . . A 20 ARG HB3 . 19504 1 154 . 1 1 20 20 ARG HG2 H 1 1.758 0.01 . 2 . . . A 20 ARG HG2 . 19504 1 155 . 1 1 20 20 ARG HG3 H 1 1.649 0.01 . 2 . . . A 20 ARG HG3 . 19504 1 156 . 1 1 20 20 ARG HD2 H 1 3.210 0.01 . 2 . . . A 20 ARG HD2 . 19504 1 157 . 1 1 20 20 ARG HD3 H 1 3.210 0.01 . 2 . . . A 20 ARG HD3 . 19504 1 158 . 1 1 20 20 ARG HE H 1 7.244 0.01 . 1 . . . A 20 ARG HE . 19504 1 159 . 1 1 21 21 ARG H H 1 7.968 0.02 . 1 . . . A 21 ARG H . 19504 1 160 . 1 1 21 21 ARG HA H 1 4.080 0.01 . 1 . . . A 21 ARG HA . 19504 1 161 . 1 1 21 21 ARG HB2 H 1 2.030 0.01 . 2 . . . A 21 ARG HB2 . 19504 1 162 . 1 1 21 21 ARG HB3 H 1 2.030 0.01 . 2 . . . A 21 ARG HB3 . 19504 1 163 . 1 1 21 21 ARG HG2 H 1 1.742 0.01 . 2 . . . A 21 ARG HG2 . 19504 1 164 . 1 1 21 21 ARG HG3 H 1 1.685 0.01 . 2 . . . A 21 ARG HG3 . 19504 1 165 . 1 1 21 21 ARG HD2 H 1 3.222 0.01 . 2 . . . A 21 ARG HD2 . 19504 1 166 . 1 1 21 21 ARG HD3 H 1 3.222 0.01 . 2 . . . A 21 ARG HD3 . 19504 1 167 . 1 1 21 21 ARG HE H 1 7.305 0.01 . 1 . . . A 21 ARG HE . 19504 1 168 . 1 1 22 22 GLU H H 1 8.035 0.02 . 1 . . . A 22 GLU H . 19504 1 169 . 1 1 22 22 GLU HA H 1 4.389 0.01 . 1 . . . A 22 GLU HA . 19504 1 170 . 1 1 22 22 GLU HB2 H 1 2.325 0.01 . 2 . . . A 22 GLU HB2 . 19504 1 171 . 1 1 22 22 GLU HB3 H 1 1.834 0.01 . 2 . . . A 22 GLU HB3 . 19504 1 172 . 1 1 22 22 GLU HG2 H 1 2.612 0.01 . 2 . . . A 22 GLU HG2 . 19504 1 173 . 1 1 22 22 GLU HG3 H 1 2.487 0.01 . 2 . . . A 22 GLU HG3 . 19504 1 174 . 1 1 23 23 GLY H H 1 7.912 0.02 . 1 . . . A 23 GLY H . 19504 1 175 . 1 1 23 23 GLY HA2 H 1 3.943 0.01 . 1 . . . A 23 GLY HA2 . 19504 1 176 . 1 1 23 23 GLY HA3 H 1 3.916 0.01 . 1 . . . A 23 GLY HA3 . 19504 1 177 . 1 1 24 24 LEU H H 1 8.149 0.02 . 1 . . . A 24 LEU H . 19504 1 178 . 1 1 24 24 LEU HA H 1 4.840 0.01 . 1 . . . A 24 LEU HA . 19504 1 179 . 1 1 24 24 LEU HB2 H 1 1.508 0.01 . 2 . . . A 24 LEU HB2 . 19504 1 180 . 1 1 24 24 LEU HB3 H 1 1.441 0.01 . 2 . . . A 24 LEU HB3 . 19504 1 181 . 1 1 24 24 LEU HG H 1 1.693 0.01 . 1 . . . A 24 LEU HG . 19504 1 182 . 1 1 24 24 LEU HD11 H 1 0.871 0.01 . 1 . . . A 24 LEU HD11 . 19504 1 183 . 1 1 24 24 LEU HD12 H 1 0.871 0.01 . 1 . . . A 24 LEU HD12 . 19504 1 184 . 1 1 24 24 LEU HD13 H 1 0.871 0.01 . 1 . . . A 24 LEU HD13 . 19504 1 185 . 1 1 24 24 LEU HD21 H 1 0.826 0.01 . 1 . . . A 24 LEU HD21 . 19504 1 186 . 1 1 24 24 LEU HD22 H 1 0.826 0.01 . 1 . . . A 24 LEU HD22 . 19504 1 187 . 1 1 24 24 LEU HD23 H 1 0.826 0.01 . 1 . . . A 24 LEU HD23 . 19504 1 188 . 1 1 25 25 SER H H 1 8.182 0.02 . 1 . . . A 25 SER H . 19504 1 189 . 1 1 25 25 SER HA H 1 4.563 0.01 . 1 . . . A 25 SER HA . 19504 1 190 . 1 1 25 25 SER HB2 H 1 4.463 0.01 . 2 . . . A 25 SER HB2 . 19504 1 191 . 1 1 25 25 SER HB3 H 1 4.011 0.01 . 2 . . . A 25 SER HB3 . 19504 1 192 . 1 1 26 26 LYS H H 1 9.270 0.02 . 1 . . . A 26 LYS H . 19504 1 193 . 1 1 26 26 LYS HA H 1 3.697 0.01 . 1 . . . A 26 LYS HA . 19504 1 194 . 1 1 26 26 LYS HB2 H 1 2.014 0.01 . 2 . . . A 26 LYS HB2 . 19504 1 195 . 1 1 26 26 LYS HB3 H 1 1.827 0.01 . 2 . . . A 26 LYS HB3 . 19504 1 196 . 1 1 26 26 LYS HG2 H 1 1.469 0.01 . 2 . . . A 26 LYS HG2 . 19504 1 197 . 1 1 26 26 LYS HG3 H 1 1.154 0.01 . 2 . . . A 26 LYS HG3 . 19504 1 198 . 1 1 26 26 LYS HD2 H 1 1.824 0.01 . 1 . . . A 26 LYS HD2 . 19504 1 199 . 1 1 26 26 LYS HD3 H 1 1.522 0.01 . 1 . . . A 26 LYS HD3 . 19504 1 200 . 1 1 26 26 LYS HE2 H 1 3.069 0.01 . 2 . . . A 26 LYS HE2 . 19504 1 201 . 1 1 26 26 LYS HE3 H 1 3.027 0.01 . 2 . . . A 26 LYS HE3 . 19504 1 202 . 1 1 27 27 SER H H 1 8.615 0.02 . 1 . . . A 27 SER H . 19504 1 203 . 1 1 27 27 SER HA H 1 3.972 0.01 . 1 . . . A 27 SER HA . 19504 1 204 . 1 1 27 27 SER HB2 H 1 4.142 0.01 . 2 . . . A 27 SER HB2 . 19504 1 205 . 1 1 27 27 SER HB3 H 1 4.039 0.01 . 2 . . . A 27 SER HB3 . 19504 1 206 . 1 1 28 28 GLU H H 1 7.969 0.02 . 1 . . . A 28 GLU H . 19504 1 207 . 1 1 28 28 GLU HA H 1 4.169 0.01 . 1 . . . A 28 GLU HA . 19504 1 208 . 1 1 28 28 GLU HB2 H 1 2.294 0.01 . 2 . . . A 28 GLU HB2 . 19504 1 209 . 1 1 28 28 GLU HB3 H 1 2.090 0.01 . 2 . . . A 28 GLU HB3 . 19504 1 210 . 1 1 28 28 GLU HG2 H 1 2.629 0.01 . 2 . . . A 28 GLU HG2 . 19504 1 211 . 1 1 28 28 GLU HG3 H 1 2.518 0.01 . 2 . . . A 28 GLU HG3 . 19504 1 212 . 1 1 29 29 MET H H 1 8.768 0.02 . 1 . . . A 29 MET H . 19504 1 213 . 1 1 29 29 MET HA H 1 4.239 0.01 . 1 . . . A 29 MET HA . 19504 1 214 . 1 1 29 29 MET HB2 H 1 1.831 0.01 . 2 . . . A 29 MET HB2 . 19504 1 215 . 1 1 29 29 MET HB3 H 1 1.716 0.01 . 2 . . . A 29 MET HB3 . 19504 1 216 . 1 1 29 29 MET HG2 H 1 2.648 0.01 . 2 . . . A 29 MET HG2 . 19504 1 217 . 1 1 29 29 MET HG3 H 1 2.294 0.01 . 2 . . . A 29 MET HG3 . 19504 1 218 . 1 1 29 29 MET HE1 H 1 1.722 0.01 . 1 . . . A 29 MET HE1 . 19504 1 219 . 1 1 29 29 MET HE2 H 1 1.722 0.01 . 1 . . . A 29 MET HE2 . 19504 1 220 . 1 1 29 29 MET HE3 H 1 1.722 0.01 . 1 . . . A 29 MET HE3 . 19504 1 221 . 1 1 30 30 ILE H H 1 7.966 0.02 . 1 . . . A 30 ILE H . 19504 1 222 . 1 1 30 30 ILE HA H 1 3.375 0.01 . 1 . . . A 30 ILE HA . 19504 1 223 . 1 1 30 30 ILE HB H 1 1.915 0.01 . 1 . . . A 30 ILE HB . 19504 1 224 . 1 1 30 30 ILE HG12 H 1 0.921 0.01 . 1 . . . A 30 ILE HG12 . 19504 1 225 . 1 1 30 30 ILE HG13 H 1 0.921 0.01 . 1 . . . A 30 ILE HG13 . 19504 1 226 . 1 1 30 30 ILE HG21 H 1 0.756 0.01 . 1 . . . A 30 ILE HG21 . 19504 1 227 . 1 1 30 30 ILE HG22 H 1 0.756 0.01 . 1 . . . A 30 ILE HG22 . 19504 1 228 . 1 1 30 30 ILE HG23 H 1 0.756 0.01 . 1 . . . A 30 ILE HG23 . 19504 1 229 . 1 1 30 30 ILE HD11 H 1 0.762 0.01 . 1 . . . A 30 ILE HD11 . 19504 1 230 . 1 1 30 30 ILE HD12 H 1 0.762 0.01 . 1 . . . A 30 ILE HD12 . 19504 1 231 . 1 1 30 30 ILE HD13 H 1 0.762 0.01 . 1 . . . A 30 ILE HD13 . 19504 1 232 . 1 1 31 31 ASN H H 1 7.862 0.02 . 1 . . . A 31 ASN H . 19504 1 233 . 1 1 31 31 ASN HA H 1 4.236 0.01 . 1 . . . A 31 ASN HA . 19504 1 234 . 1 1 31 31 ASN HB2 H 1 2.931 0.01 . 2 . . . A 31 ASN HB2 . 19504 1 235 . 1 1 31 31 ASN HB3 H 1 2.877 0.01 . 2 . . . A 31 ASN HB3 . 19504 1 236 . 1 1 31 31 ASN HD21 H 1 7.093 0.01 . 1 . . . A 31 ASN HD21 . 19504 1 237 . 1 1 31 31 ASN HD22 H 1 7.572 0.01 . 1 . . . A 31 ASN HD22 . 19504 1 238 . 1 1 32 32 VAL H H 1 8.463 0.02 . 1 . . . A 32 VAL H . 19504 1 239 . 1 1 32 32 VAL HA H 1 3.708 0.01 . 1 . . . A 32 VAL HA . 19504 1 240 . 1 1 32 32 VAL HB H 1 1.990 0.01 . 1 . . . A 32 VAL HB . 19504 1 241 . 1 1 32 32 VAL HG11 H 1 1.025 0.01 . 1 . . . A 32 VAL HG11 . 19504 1 242 . 1 1 32 32 VAL HG12 H 1 1.025 0.01 . 1 . . . A 32 VAL HG12 . 19504 1 243 . 1 1 32 32 VAL HG13 H 1 1.025 0.01 . 1 . . . A 32 VAL HG13 . 19504 1 244 . 1 1 32 32 VAL HG21 H 1 0.756 0.01 . 1 . . . A 32 VAL HG21 . 19504 1 245 . 1 1 32 32 VAL HG22 H 1 0.756 0.01 . 1 . . . A 32 VAL HG22 . 19504 1 246 . 1 1 32 32 VAL HG23 H 1 0.756 0.01 . 1 . . . A 32 VAL HG23 . 19504 1 247 . 1 1 33 33 ALA H H 1 8.285 0.02 . 1 . . . A 33 ALA H . 19504 1 248 . 1 1 33 33 ALA HA H 1 3.815 0.01 . 1 . . . A 33 ALA HA . 19504 1 249 . 1 1 33 33 ALA HB1 H 1 1.167 0.01 . 1 . . . A 33 ALA HB1 . 19504 1 250 . 1 1 33 33 ALA HB2 H 1 1.167 0.01 . 1 . . . A 33 ALA HB2 . 19504 1 251 . 1 1 33 33 ALA HB3 H 1 1.167 0.01 . 1 . . . A 33 ALA HB3 . 19504 1 252 . 1 1 34 34 LEU H H 1 8.506 0.02 . 1 . . . A 34 LEU H . 19504 1 253 . 1 1 34 34 LEU HA H 1 3.952 0.01 . 1 . . . A 34 LEU HA . 19504 1 254 . 1 1 34 34 LEU HB2 H 1 2.058 0.01 . 2 . . . A 34 LEU HB2 . 19504 1 255 . 1 1 34 34 LEU HB3 H 1 1.822 0.01 . 2 . . . A 34 LEU HB3 . 19504 1 256 . 1 1 34 34 LEU HG H 1 1.351 0.01 . 1 . . . A 34 LEU HG . 19504 1 257 . 1 1 34 34 LEU HD11 H 1 0.735 0.01 . 1 . . . A 34 LEU HD11 . 19504 1 258 . 1 1 34 34 LEU HD12 H 1 0.735 0.01 . 1 . . . A 34 LEU HD12 . 19504 1 259 . 1 1 34 34 LEU HD13 H 1 0.735 0.01 . 1 . . . A 34 LEU HD13 . 19504 1 260 . 1 1 34 34 LEU HD21 H 1 0.677 0.01 . 1 . . . A 34 LEU HD21 . 19504 1 261 . 1 1 34 34 LEU HD22 H 1 0.677 0.01 . 1 . . . A 34 LEU HD22 . 19504 1 262 . 1 1 34 34 LEU HD23 H 1 0.677 0.01 . 1 . . . A 34 LEU HD23 . 19504 1 263 . 1 1 35 35 GLN H H 1 8.340 0.02 . 1 . . . A 35 GLN H . 19504 1 264 . 1 1 35 35 GLN HA H 1 3.999 0.01 . 1 . . . A 35 GLN HA . 19504 1 265 . 1 1 35 35 GLN HB2 H 1 2.108 0.01 . 2 . . . A 35 GLN HB2 . 19504 1 266 . 1 1 35 35 GLN HB3 H 1 2.006 0.01 . 2 . . . A 35 GLN HB3 . 19504 1 267 . 1 1 35 35 GLN HG2 H 1 2.552 0.01 . 2 . . . A 35 GLN HG2 . 19504 1 268 . 1 1 35 35 GLN HG3 H 1 2.330 0.01 . 2 . . . A 35 GLN HG3 . 19504 1 269 . 1 1 35 35 GLN HE21 H 1 6.787 0.01 . 1 . . . A 35 GLN HE21 . 19504 1 270 . 1 1 35 35 GLN HE22 H 1 7.375 0.01 . 1 . . . A 35 GLN HE22 . 19504 1 271 . 1 1 36 36 HIS H H 1 7.859 0.02 . 1 . . . A 36 HIS H . 19504 1 272 . 1 1 36 36 HIS HA H 1 4.525 0.01 . 1 . . . A 36 HIS HA . 19504 1 273 . 1 1 36 36 HIS HB2 H 1 3.653 0.01 . 2 . . . A 36 HIS HB2 . 19504 1 274 . 1 1 36 36 HIS HB3 H 1 3.182 0.01 . 2 . . . A 36 HIS HB3 . 19504 1 275 . 1 1 36 36 HIS HD2 H 1 7.577 0.01 . 1 . . . A 36 HIS HD2 . 19504 1 276 . 1 1 36 36 HIS HE1 H 1 8.696 0.01 . 1 . . . A 36 HIS HE1 . 19504 1 277 . 1 1 37 37 TYR H H 1 7.655 0.02 . 1 . . . A 37 TYR H . 19504 1 278 . 1 1 37 37 TYR HA H 1 4.298 0.01 . 1 . . . A 37 TYR HA . 19504 1 279 . 1 1 37 37 TYR HB2 H 1 3.241 0.01 . 1 . . . A 37 TYR HB2 . 19504 1 280 . 1 1 37 37 TYR HB3 H 1 2.982 0.01 . 1 . . . A 37 TYR HB3 . 19504 1 281 . 1 1 37 37 TYR HD1 H 1 6.987 0.01 . 3 . . . A 37 TYR HD1 . 19504 1 282 . 1 1 37 37 TYR HD2 H 1 6.987 0.01 . 3 . . . A 37 TYR HD2 . 19504 1 283 . 1 1 37 37 TYR HE1 H 1 6.389 0.01 . 3 . . . A 37 TYR HE1 . 19504 1 284 . 1 1 37 37 TYR HE2 H 1 6.389 0.01 . 3 . . . A 37 TYR HE2 . 19504 1 285 . 1 1 38 38 LYS H H 1 7.938 0.02 . 1 . . . A 38 LYS H . 19504 1 286 . 1 1 38 38 LYS HA H 1 4.046 0.01 . 1 . . . A 38 LYS HA . 19504 1 287 . 1 1 38 38 LYS HB2 H 1 1.728 0.01 . 2 . . . A 38 LYS HB2 . 19504 1 288 . 1 1 38 38 LYS HB3 H 1 1.594 0.01 . 2 . . . A 38 LYS HB3 . 19504 1 289 . 1 1 38 38 LYS HG2 H 1 1.346 0.01 . 2 . . . A 38 LYS HG2 . 19504 1 290 . 1 1 38 38 LYS HG3 H 1 1.291 0.01 . 2 . . . A 38 LYS HG3 . 19504 1 291 . 1 1 38 38 LYS HD2 H 1 1.572 0.01 . 2 . . . A 38 LYS HD2 . 19504 1 292 . 1 1 38 38 LYS HD3 H 1 1.572 0.01 . 2 . . . A 38 LYS HD3 . 19504 1 293 . 1 1 38 38 LYS HE2 H 1 2.906 0.01 . 2 . . . A 38 LYS HE2 . 19504 1 294 . 1 1 38 38 LYS HE3 H 1 2.906 0.01 . 2 . . . A 38 LYS HE3 . 19504 1 stop_ save_