data_19505 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19505 _Entry.Title ; WW Domain Strand-Swapped Dimer ; _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 "dumbell" or strand-swapped homodimeric WW domain; essentially a disulfide/beta-sheet hub with entire WW domains as end-caps. Designed using a stand-alone version of 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. . 19505 2 William Sheffler . . . 19505 3 David Baker . . . 19505 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' . 19505 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Disulfide . 19505 Homodimer . 19505 Hub-linked . 19505 Miniprotein . 19505 'WW Domain' . 19505 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19505 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 192 19505 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 . 19505 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' 19505 BMRB 19504 baa38 19505 PDB 2mdv . 19505 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19505 _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. . 19505 1 2 William Sheffler . . . 19505 1 3 David Baker . . . 19505 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19505 _Assembly.ID 1 _Assembly.Name 'WW Domain Strand-Swapped Dimer' _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 'WW Domain Strand-Swapped Dimer 1' 1 $entity A . yes native no no . . . 19505 1 2 'WW Domain Strand-Swapped Dimer 2' 1 $entity B . yes native no no . . . 19505 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19505 _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 ; KLPPGWEKRCFYFNRITGKR QFERPSD ; _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 27 _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 3363.901 _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 . LYS . 19505 1 2 . LEU . 19505 1 3 . PRO . 19505 1 4 . PRO . 19505 1 5 . GLY . 19505 1 6 . TRP . 19505 1 7 . GLU . 19505 1 8 . LYS . 19505 1 9 . ARG . 19505 1 10 . CYS . 19505 1 11 . PHE . 19505 1 12 . TYR . 19505 1 13 . PHE . 19505 1 14 . ASN . 19505 1 15 . ARG . 19505 1 16 . ILE . 19505 1 17 . THR . 19505 1 18 . GLY . 19505 1 19 . LYS . 19505 1 20 . ARG . 19505 1 21 . GLN . 19505 1 22 . PHE . 19505 1 23 . GLU . 19505 1 24 . ARG . 19505 1 25 . PRO . 19505 1 26 . SER . 19505 1 27 . ASP . 19505 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 . LYS 1 1 19505 1 . LEU 2 2 19505 1 . PRO 3 3 19505 1 . PRO 4 4 19505 1 . GLY 5 5 19505 1 . TRP 6 6 19505 1 . GLU 7 7 19505 1 . LYS 8 8 19505 1 . ARG 9 9 19505 1 . CYS 10 10 19505 1 . PHE 11 11 19505 1 . TYR 12 12 19505 1 . PHE 13 13 19505 1 . ASN 14 14 19505 1 . ARG 15 15 19505 1 . ILE 16 16 19505 1 . THR 17 17 19505 1 . GLY 18 18 19505 1 . LYS 19 19 19505 1 . ARG 20 20 19505 1 . GLN 21 21 19505 1 . PHE 22 22 19505 1 . GLU 23 23 19505 1 . ARG 24 24 19505 1 . PRO 25 25 19505 1 . SER 26 26 19505 1 . ASP 27 27 19505 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 19505 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19505 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 19505 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthesized by GenScript, but dimerization and purification performed in-house. (University of Washington)' . . 19505 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19505 _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 'WW Domain Strand-Swapped Dimer' 'natural abundance' . . 1 $entity . . . . . mM . . . . 19505 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19505 1 3 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 19505 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19505 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19505 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 19505 _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 19505 1 pH 6.5 . pH 19505 1 pressure 1 . atm 19505 1 temperature 280 . K 19505 1 stop_ save_ ############################ # Computer software used # ############################ save_Foldit _Software.Sf_category software _Software.Sf_framecode Foldit _Software.Entry_ID 19505 _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' . . 19505 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID design 19505 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19505 _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' . . 19505 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19505 2 'structure solution' 19505 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19505 _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 . . 19505 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19505 3 'data analysis' 19505 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 19505 _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 19505 _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 . . . 19505 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 19505 _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 . . . . . . . . . . . . . . . . 19505 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19505 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 19505 _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 19505 _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 . . . . . . . . . 19505 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 19505 _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 . 19505 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19505 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 LYS HA H 1 4.170 0.01 . 1 . . . A 1 LYS HA . 19505 1 2 . 1 1 1 1 LYS HB2 H 1 2.022 0.01 . 2 . . . A 1 LYS HB2 . 19505 1 3 . 1 1 1 1 LYS HB3 H 1 2.022 0.01 . 2 . . . A 1 LYS HB3 . 19505 1 4 . 1 1 1 1 LYS HG2 H 1 1.585 0.01 . 2 . . . A 1 LYS HG2 . 19505 1 5 . 1 1 1 1 LYS HG3 H 1 1.585 0.01 . 2 . . . A 1 LYS HG3 . 19505 1 6 . 1 1 1 1 LYS HD2 H 1 1.813 0.01 . 2 . . . A 1 LYS HD2 . 19505 1 7 . 1 1 1 1 LYS HD3 H 1 1.813 0.01 . 2 . . . A 1 LYS HD3 . 19505 1 8 . 1 1 2 2 LEU H H 1 8.972 0.02 . 1 . . . A 2 LEU H . 19505 1 9 . 1 1 2 2 LEU HA H 1 4.718 0.01 . 1 . . . A 2 LEU HA . 19505 1 10 . 1 1 2 2 LEU HB2 H 1 1.895 0.01 . 2 . . . A 2 LEU HB2 . 19505 1 11 . 1 1 2 2 LEU HB3 H 1 1.521 0.01 . 2 . . . A 2 LEU HB3 . 19505 1 12 . 1 1 2 2 LEU HG H 1 1.967 0.01 . 1 . . . A 2 LEU HG . 19505 1 13 . 1 1 2 2 LEU HD11 H 1 1.133 0.01 . 1 . . . A 2 LEU HD11 . 19505 1 14 . 1 1 2 2 LEU HD12 H 1 1.133 0.01 . 1 . . . A 2 LEU HD12 . 19505 1 15 . 1 1 2 2 LEU HD13 H 1 1.133 0.01 . 1 . . . A 2 LEU HD13 . 19505 1 16 . 1 1 2 2 LEU HD21 H 1 0.896 0.01 . 1 . . . A 2 LEU HD21 . 19505 1 17 . 1 1 2 2 LEU HD22 H 1 0.896 0.01 . 1 . . . A 2 LEU HD22 . 19505 1 18 . 1 1 2 2 LEU HD23 H 1 0.896 0.01 . 1 . . . A 2 LEU HD23 . 19505 1 19 . 1 1 3 3 PRO HA H 1 4.942 0.01 . 1 . . . A 3 PRO HA . 19505 1 20 . 1 1 3 3 PRO HB2 H 1 2.081 0.01 . 1 . . . A 3 PRO HB2 . 19505 1 21 . 1 1 3 3 PRO HB3 H 1 2.739 0.01 . 1 . . . A 3 PRO HB3 . 19505 1 22 . 1 1 3 3 PRO HG2 H 1 1.740 0.01 . 1 . . . A 3 PRO HG2 . 19505 1 23 . 1 1 3 3 PRO HG3 H 1 1.891 0.01 . 1 . . . A 3 PRO HG3 . 19505 1 24 . 1 1 3 3 PRO HD2 H 1 3.118 0.01 . 1 . . . A 3 PRO HD2 . 19505 1 25 . 1 1 3 3 PRO HD3 H 1 3.808 0.01 . 1 . . . A 3 PRO HD3 . 19505 1 26 . 1 1 4 4 PRO HA H 1 4.458 0.01 . 1 . . . A 4 PRO HA . 19505 1 27 . 1 1 4 4 PRO HB2 H 1 1.990 0.01 . 1 . . . A 4 PRO HB2 . 19505 1 28 . 1 1 4 4 PRO HB3 H 1 2.437 0.01 . 1 . . . A 4 PRO HB3 . 19505 1 29 . 1 1 4 4 PRO HG2 H 1 2.162 0.01 . 1 . . . A 4 PRO HG2 . 19505 1 30 . 1 1 4 4 PRO HG3 H 1 2.263 0.01 . 1 . . . A 4 PRO HG3 . 19505 1 31 . 1 1 4 4 PRO HD2 H 1 3.749 0.01 . 1 . . . A 4 PRO HD2 . 19505 1 32 . 1 1 4 4 PRO HD3 H 1 4.028 0.01 . 1 . . . A 4 PRO HD3 . 19505 1 33 . 1 1 5 5 GLY H H 1 8.946 0.02 . 1 . . . A 5 GLY H . 19505 1 34 . 1 1 5 5 GLY HA2 H 1 4.228 0.01 . 1 . . . A 5 GLY HA2 . 19505 1 35 . 1 1 5 5 GLY HA3 H 1 3.583 0.01 . 1 . . . A 5 GLY HA3 . 19505 1 36 . 1 1 6 6 TRP H H 1 7.628 0.02 . 1 . . . A 6 TRP H . 19505 1 37 . 1 1 6 6 TRP HA H 1 5.260 0.01 . 1 . . . A 6 TRP HA . 19505 1 38 . 1 1 6 6 TRP HB2 H 1 3.365 0.01 . 1 . . . A 6 TRP HB2 . 19505 1 39 . 1 1 6 6 TRP HB3 H 1 3.041 0.01 . 1 . . . A 6 TRP HB3 . 19505 1 40 . 1 1 6 6 TRP HD1 H 1 7.074 0.01 . 1 . . . A 6 TRP HD1 . 19505 1 41 . 1 1 6 6 TRP HE1 H 1 10.84 0.01 . 1 . . . A 6 TRP HE1 . 19505 1 42 . 1 1 6 6 TRP HE3 H 1 7.507 0.01 . 1 . . . A 6 TRP HE3 . 19505 1 43 . 1 1 6 6 TRP HZ2 H 1 7.614 0.01 . 1 . . . A 6 TRP HZ2 . 19505 1 44 . 1 1 6 6 TRP HZ3 H 1 7.047 0.01 . 1 . . . A 6 TRP HZ3 . 19505 1 45 . 1 1 6 6 TRP HH2 H 1 6.910 0.01 . 1 . . . A 6 TRP HH2 . 19505 1 46 . 1 1 7 7 GLU H H 1 9.730 0.02 . 1 . . . A 7 GLU H . 19505 1 47 . 1 1 7 7 GLU HA H 1 4.919 0.01 . 1 . . . A 7 GLU HA . 19505 1 48 . 1 1 7 7 GLU HB2 H 1 2.235 0.01 . 2 . . . A 7 GLU HB2 . 19505 1 49 . 1 1 7 7 GLU HB3 H 1 2.114 0.01 . 2 . . . A 7 GLU HB3 . 19505 1 50 . 1 1 7 7 GLU HG2 H 1 2.688 0.01 . 2 . . . A 7 GLU HG2 . 19505 1 51 . 1 1 7 7 GLU HG3 H 1 2.383 0.01 . 2 . . . A 7 GLU HG3 . 19505 1 52 . 1 1 8 8 LYS H H 1 9.146 0.02 . 1 . . . A 8 LYS H . 19505 1 53 . 1 1 8 8 LYS HA H 1 4.564 0.01 . 1 . . . A 8 LYS HA . 19505 1 54 . 1 1 8 8 LYS HB2 H 1 1.895 0.01 . 2 . . . A 8 LYS HB2 . 19505 1 55 . 1 1 8 8 LYS HB3 H 1 1.666 0.01 . 2 . . . A 8 LYS HB3 . 19505 1 56 . 1 1 8 8 LYS HG2 H 1 0.940 0.01 . 2 . . . A 8 LYS HG2 . 19505 1 57 . 1 1 8 8 LYS HG3 H 1 0.940 0.01 . 2 . . . A 8 LYS HG3 . 19505 1 58 . 1 1 9 9 ARG H H 1 8.859 0.02 . 1 . . . A 9 ARG H . 19505 1 59 . 1 1 9 9 ARG HA H 1 4.660 0.01 . 1 . . . A 9 ARG HA . 19505 1 60 . 1 1 9 9 ARG HB2 H 1 1.502 0.01 . 1 . . . A 9 ARG HB2 . 19505 1 61 . 1 1 9 9 ARG HB3 H 1 0.422 0.01 . 1 . . . A 9 ARG HB3 . 19505 1 62 . 1 1 9 9 ARG HG2 H 1 1.434 0.01 . 2 . . . A 9 ARG HG2 . 19505 1 63 . 1 1 9 9 ARG HG3 H 1 1.434 0.01 . 2 . . . A 9 ARG HG3 . 19505 1 64 . 1 1 9 9 ARG HD2 H 1 3.068 0.01 . 2 . . . A 9 ARG HD2 . 19505 1 65 . 1 1 9 9 ARG HD3 H 1 2.929 0.01 . 2 . . . A 9 ARG HD3 . 19505 1 66 . 1 1 9 9 ARG HE H 1 7.253 0.01 . 1 . . . A 9 ARG HE . 19505 1 67 . 1 1 9 9 ARG HH11 H 1 6.401 0.04 . 2 . . . A 9 ARG HH11 . 19505 1 68 . 1 1 9 9 ARG HH12 H 1 6.401 0.04 . 2 . . . A 9 ARG HH12 . 19505 1 69 . 1 1 10 10 CYS H H 1 8.591 0.02 . 1 . . . A 10 CYS H . 19505 1 70 . 1 1 10 10 CYS HA H 1 5.550 0.01 . 1 . . . A 10 CYS HA . 19505 1 71 . 1 1 10 10 CYS HB2 H 1 2.828 0.01 . 1 . . . A 10 CYS HB2 . 19505 1 72 . 1 1 10 10 CYS HB3 H 1 2.771 0.01 . 1 . . . A 10 CYS HB3 . 19505 1 73 . 1 1 11 11 PHE H H 1 8.846 0.02 . 1 . . . A 11 PHE H . 19505 1 74 . 1 1 11 11 PHE HA H 1 4.986 0.01 . 1 . . . A 11 PHE HA . 19505 1 75 . 1 1 11 11 PHE HB2 H 1 3.114 0.01 . 2 . . . A 11 PHE HB2 . 19505 1 76 . 1 1 11 11 PHE HB3 H 1 2.926 0.01 . 2 . . . A 11 PHE HB3 . 19505 1 77 . 1 1 11 11 PHE HD1 H 1 7.222 0.01 . 3 . . . A 11 PHE HD1 . 19505 1 78 . 1 1 11 11 PHE HD2 H 1 7.222 0.01 . 3 . . . A 11 PHE HD2 . 19505 1 79 . 1 1 11 11 PHE HE1 H 1 7.252 0.01 . 3 . . . A 11 PHE HE1 . 19505 1 80 . 1 1 11 11 PHE HE2 H 1 7.252 0.01 . 3 . . . A 11 PHE HE2 . 19505 1 81 . 1 1 11 11 PHE HZ H 1 7.340 0.01 . 1 . . . A 11 PHE HZ . 19505 1 82 . 1 1 12 12 TYR H H 1 9.388 0.02 . 1 . . . A 12 TYR H . 19505 1 83 . 1 1 12 12 TYR HA H 1 5.493 0.01 . 1 . . . A 12 TYR HA . 19505 1 84 . 1 1 12 12 TYR HB2 H 1 3.098 0.01 . 1 . . . A 12 TYR HB2 . 19505 1 85 . 1 1 12 12 TYR HB3 H 1 2.812 0.01 . 1 . . . A 12 TYR HB3 . 19505 1 86 . 1 1 12 12 TYR HD1 H 1 6.921 0.01 . 3 . . . A 12 TYR HD1 . 19505 1 87 . 1 1 12 12 TYR HD2 H 1 6.921 0.01 . 3 . . . A 12 TYR HD2 . 19505 1 88 . 1 1 12 12 TYR HE1 H 1 6.847 0.01 . 3 . . . A 12 TYR HE1 . 19505 1 89 . 1 1 12 12 TYR HE2 H 1 6.847 0.01 . 3 . . . A 12 TYR HE2 . 19505 1 90 . 1 1 13 13 PHE H H 1 9.655 0.02 . 1 . . . A 13 PHE H . 19505 1 91 . 1 1 13 13 PHE HA H 1 5.858 0.01 . 1 . . . A 13 PHE HA . 19505 1 92 . 1 1 13 13 PHE HB2 H 1 3.114 0.01 . 2 . . . A 13 PHE HB2 . 19505 1 93 . 1 1 13 13 PHE HB3 H 1 2.814 0.01 . 2 . . . A 13 PHE HB3 . 19505 1 94 . 1 1 13 13 PHE HD1 H 1 7.081 0.01 . 3 . . . A 13 PHE HD1 . 19505 1 95 . 1 1 13 13 PHE HD2 H 1 7.081 0.01 . 3 . . . A 13 PHE HD2 . 19505 1 96 . 1 1 13 13 PHE HE1 H 1 7.261 0.01 . 3 . . . A 13 PHE HE1 . 19505 1 97 . 1 1 13 13 PHE HE2 H 1 7.261 0.01 . 3 . . . A 13 PHE HE2 . 19505 1 98 . 1 1 13 13 PHE HZ H 1 7.373 0.01 . 1 . . . A 13 PHE HZ . 19505 1 99 . 1 1 14 14 ASN H H 1 8.431 0.02 . 1 . . . A 14 ASN H . 19505 1 100 . 1 1 14 14 ASN HA H 1 4.300 0.01 . 1 . . . A 14 ASN HA . 19505 1 101 . 1 1 14 14 ASN HB2 H 1 2.171 0.01 . 1 . . . A 14 ASN HB2 . 19505 1 102 . 1 1 14 14 ASN HB3 H 1 -0.52 0.01 . 1 . . . A 14 ASN HB3 . 19505 1 103 . 1 1 14 14 ASN HD21 H 1 4.287 0.01 . 1 . . . A 14 ASN HD21 . 19505 1 104 . 1 1 14 14 ASN HD22 H 1 6.760 0.01 . 1 . . . A 14 ASN HD22 . 19505 1 105 . 1 1 15 15 ARG H H 1 8.375 0.02 . 1 . . . A 15 ARG H . 19505 1 106 . 1 1 15 15 ARG HA H 1 3.870 0.01 . 1 . . . A 15 ARG HA . 19505 1 107 . 1 1 15 15 ARG HB2 H 1 1.904 0.01 . 2 . . . A 15 ARG HB2 . 19505 1 108 . 1 1 15 15 ARG HB3 H 1 1.799 0.01 . 2 . . . A 15 ARG HB3 . 19505 1 109 . 1 1 15 15 ARG HG2 H 1 1.756 0.01 . 2 . . . A 15 ARG HG2 . 19505 1 110 . 1 1 15 15 ARG HG3 H 1 1.603 0.01 . 2 . . . A 15 ARG HG3 . 19505 1 111 . 1 1 15 15 ARG HD2 H 1 3.317 0.01 . 2 . . . A 15 ARG HD2 . 19505 1 112 . 1 1 15 15 ARG HD3 H 1 3.264 0.01 . 2 . . . A 15 ARG HD3 . 19505 1 113 . 1 1 15 15 ARG HE H 1 7.499 0.01 . 1 . . . A 15 ARG HE . 19505 1 114 . 1 1 16 16 ILE H H 1 8.284 0.02 . 1 . . . A 16 ILE H . 19505 1 115 . 1 1 16 16 ILE HA H 1 3.890 0.01 . 1 . . . A 16 ILE HA . 19505 1 116 . 1 1 16 16 ILE HB H 1 2.124 0.01 . 1 . . . A 16 ILE HB . 19505 1 117 . 1 1 16 16 ILE HG12 H 1 1.526 0.01 . 1 . . . A 16 ILE HG12 . 19505 1 118 . 1 1 16 16 ILE HG13 H 1 1.156 0.01 . 1 . . . A 16 ILE HG13 . 19505 1 119 . 1 1 16 16 ILE HG21 H 1 0.874 0.01 . 1 . . . A 16 ILE HG21 . 19505 1 120 . 1 1 16 16 ILE HG22 H 1 0.874 0.01 . 1 . . . A 16 ILE HG22 . 19505 1 121 . 1 1 16 16 ILE HG23 H 1 0.874 0.01 . 1 . . . A 16 ILE HG23 . 19505 1 122 . 1 1 16 16 ILE HD11 H 1 0.837 0.01 . 1 . . . A 16 ILE HD11 . 19505 1 123 . 1 1 16 16 ILE HD12 H 1 0.837 0.01 . 1 . . . A 16 ILE HD12 . 19505 1 124 . 1 1 16 16 ILE HD13 H 1 0.837 0.01 . 1 . . . A 16 ILE HD13 . 19505 1 125 . 1 1 17 17 THR H H 1 7.680 0.02 . 1 . . . A 17 THR H . 19505 1 126 . 1 1 17 17 THR HA H 1 4.245 0.01 . 1 . . . A 17 THR HA . 19505 1 127 . 1 1 17 17 THR HB H 1 4.320 0.01 . 1 . . . A 17 THR HB . 19505 1 128 . 1 1 17 17 THR HG1 H 1 5.434 0.04 . 1 . . . A 17 THR HG1 . 19505 1 129 . 1 1 17 17 THR HG21 H 1 1.104 0.01 . 1 . . . A 17 THR HG21 . 19505 1 130 . 1 1 17 17 THR HG22 H 1 1.104 0.01 . 1 . . . A 17 THR HG22 . 19505 1 131 . 1 1 17 17 THR HG23 H 1 1.104 0.01 . 1 . . . A 17 THR HG23 . 19505 1 132 . 1 1 18 18 GLY H H 1 8.291 0.02 . 1 . . . A 18 GLY H . 19505 1 133 . 1 1 18 18 GLY HA2 H 1 4.147 0.01 . 1 . . . A 18 GLY HA2 . 19505 1 134 . 1 1 18 18 GLY HA3 H 1 3.671 0.01 . 1 . . . A 18 GLY HA3 . 19505 1 135 . 1 1 19 19 LYS H H 1 7.176 0.02 . 1 . . . A 19 LYS H . 19505 1 136 . 1 1 19 19 LYS HA H 1 4.315 0.01 . 1 . . . A 19 LYS HA . 19505 1 137 . 1 1 19 19 LYS HB2 H 1 1.847 0.01 . 2 . . . A 19 LYS HB2 . 19505 1 138 . 1 1 19 19 LYS HB3 H 1 1.624 0.01 . 2 . . . A 19 LYS HB3 . 19505 1 139 . 1 1 19 19 LYS HG2 H 1 1.533 0.01 . 2 . . . A 19 LYS HG2 . 19505 1 140 . 1 1 19 19 LYS HG3 H 1 1.524 0.01 . 2 . . . A 19 LYS HG3 . 19505 1 141 . 1 1 19 19 LYS HE2 H 1 3.172 0.01 . 2 . . . A 19 LYS HE2 . 19505 1 142 . 1 1 19 19 LYS HE3 H 1 3.172 0.01 . 2 . . . A 19 LYS HE3 . 19505 1 143 . 1 1 20 20 ARG H H 1 8.614 0.02 . 1 . . . A 20 ARG H . 19505 1 144 . 1 1 20 20 ARG HA H 1 6.088 0.01 . 1 . . . A 20 ARG HA . 19505 1 145 . 1 1 20 20 ARG HB2 H 1 1.933 0.01 . 2 . . . A 20 ARG HB2 . 19505 1 146 . 1 1 20 20 ARG HB3 H 1 1.846 0.01 . 2 . . . A 20 ARG HB3 . 19505 1 147 . 1 1 21 21 GLN H H 1 9.523 0.02 . 1 . . . A 21 GLN H . 19505 1 148 . 1 1 21 21 GLN HA H 1 5.026 0.01 . 1 . . . A 21 GLN HA . 19505 1 149 . 1 1 21 21 GLN HB2 H 1 2.621 0.01 . 1 . . . A 21 GLN HB2 . 19505 1 150 . 1 1 21 21 GLN HB3 H 1 2.311 0.01 . 1 . . . A 21 GLN HB3 . 19505 1 151 . 1 1 21 21 GLN HG2 H 1 2.624 0.01 . 1 . . . A 21 GLN HG2 . 19505 1 152 . 1 1 21 21 GLN HG3 H 1 2.304 0.01 . 1 . . . A 21 GLN HG3 . 19505 1 153 . 1 1 21 21 GLN HE21 H 1 7.405 0.01 . 1 . . . A 21 GLN HE21 . 19505 1 154 . 1 1 21 21 GLN HE22 H 1 6.889 0.01 . 1 . . . A 21 GLN HE22 . 19505 1 155 . 1 1 22 22 PHE H H 1 9.243 0.02 . 1 . . . A 22 PHE H . 19505 1 156 . 1 1 22 22 PHE HA H 1 4.929 0.01 . 1 . . . A 22 PHE HA . 19505 1 157 . 1 1 22 22 PHE HB2 H 1 3.528 0.01 . 2 . . . A 22 PHE HB2 . 19505 1 158 . 1 1 22 22 PHE HB3 H 1 3.131 0.01 . 2 . . . A 22 PHE HB3 . 19505 1 159 . 1 1 22 22 PHE HD1 H 1 7.690 0.01 . 3 . . . A 22 PHE HD1 . 19505 1 160 . 1 1 22 22 PHE HD2 H 1 7.690 0.01 . 3 . . . A 22 PHE HD2 . 19505 1 161 . 1 1 22 22 PHE HE1 H 1 7.338 0.01 . 3 . . . A 22 PHE HE1 . 19505 1 162 . 1 1 22 22 PHE HE2 H 1 7.338 0.01 . 3 . . . A 22 PHE HE2 . 19505 1 163 . 1 1 22 22 PHE HZ H 1 7.251 0.01 . 1 . . . A 22 PHE HZ . 19505 1 164 . 1 1 23 23 GLU H H 1 8.326 0.02 . 1 . . . A 23 GLU H . 19505 1 165 . 1 1 23 23 GLU HA H 1 4.502 0.01 . 1 . . . A 23 GLU HA . 19505 1 166 . 1 1 23 23 GLU HB2 H 1 2.019 0.01 . 2 . . . A 23 GLU HB2 . 19505 1 167 . 1 1 23 23 GLU HB3 H 1 2.019 0.01 . 2 . . . A 23 GLU HB3 . 19505 1 168 . 1 1 23 23 GLU HG2 H 1 2.516 0.01 . 2 . . . A 23 GLU HG2 . 19505 1 169 . 1 1 23 23 GLU HG3 H 1 2.516 0.01 . 2 . . . A 23 GLU HG3 . 19505 1 170 . 1 1 24 24 ARG H H 1 8.743 0.02 . 1 . . . A 24 ARG H . 19505 1 171 . 1 1 24 24 ARG HA H 1 2.809 0.01 . 1 . . . A 24 ARG HA . 19505 1 172 . 1 1 24 24 ARG HB3 H 1 1.495 0.01 . 1 . . . A 24 ARG HB3 . 19505 1 173 . 1 1 24 24 ARG HG2 H 1 1.315 0.01 . 2 . . . A 24 ARG HG2 . 19505 1 174 . 1 1 24 24 ARG HG3 H 1 1.057 0.01 . 2 . . . A 24 ARG HG3 . 19505 1 175 . 1 1 24 24 ARG HD2 H 1 3.119 0.01 . 2 . . . A 24 ARG HD2 . 19505 1 176 . 1 1 24 24 ARG HD3 H 1 3.119 0.01 . 2 . . . A 24 ARG HD3 . 19505 1 177 . 1 1 24 24 ARG HE H 1 7.344 0.01 . 1 . . . A 24 ARG HE . 19505 1 178 . 1 1 25 25 PRO HA H 1 4.013 0.01 . 1 . . . A 25 PRO HA . 19505 1 179 . 1 1 25 25 PRO HB2 H 1 0.929 0.01 . 1 . . . A 25 PRO HB2 . 19505 1 180 . 1 1 25 25 PRO HB3 H 1 0.800 0.01 . 1 . . . A 25 PRO HB3 . 19505 1 181 . 1 1 25 25 PRO HG2 H 1 0.662 0.01 . 1 . . . A 25 PRO HG2 . 19505 1 182 . 1 1 25 25 PRO HG3 H 1 0.044 0.01 . 1 . . . A 25 PRO HG3 . 19505 1 183 . 1 1 25 25 PRO HD2 H 1 2.337 0.01 . 1 . . . A 25 PRO HD2 . 19505 1 184 . 1 1 25 25 PRO HD3 H 1 2.520 0.01 . 1 . . . A 25 PRO HD3 . 19505 1 185 . 1 1 26 26 SER H H 1 8.389 0.02 . 1 . . . A 26 SER H . 19505 1 186 . 1 1 26 26 SER HA H 1 4.404 0.01 . 1 . . . A 26 SER HA . 19505 1 187 . 1 1 26 26 SER HB2 H 1 3.858 0.01 . 2 . . . A 26 SER HB2 . 19505 1 188 . 1 1 26 26 SER HB3 H 1 3.803 0.01 . 2 . . . A 26 SER HB3 . 19505 1 189 . 1 1 27 27 ASP H H 1 8.261 0.02 . 1 . . . A 27 ASP H . 19505 1 190 . 1 1 27 27 ASP HA H 1 4.532 0.01 . 1 . . . A 27 ASP HA . 19505 1 191 . 1 1 27 27 ASP HB2 H 1 2.905 0.01 . 2 . . . A 27 ASP HB2 . 19505 1 192 . 1 1 27 27 ASP HB3 H 1 2.905 0.01 . 2 . . . A 27 ASP HB3 . 19505 1 stop_ save_