data_16090 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16090 _Entry.Title ; NMR Structure of a Monomeric Folding Intermediate Reveals the Structural Basis for Rapid Assembly of an Evolutionary Optimized Trimerization Module ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-24 _Entry.Accession_date 2008-12-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.125 _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 Judith Habazettl . . . 16090 2 Andreas Reiner . . . 16090 3 Thomas Kiefhaber . . . 16090 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 . 'not applicable' 'not applicable' . 16090 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Electrostatic Interaction' . 16090 Fibritin . 16090 'Folding Intermediate' . 16090 'Monomer of Foldon' . 16090 'Protein Assembly' . 16090 'Protein-Protein Interaction' . 16090 Trimer . 16090 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16090 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 26 16090 '1H chemical shifts' 192 16090 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2010-06-02 2008-12-24 update BMRB 'edit assembly name' 16090 2 . . 2009-05-18 2008-12-24 update BMRB 'complete entry citation' 16090 1 . . 2009-04-22 2008-12-24 original author 'original release' 16090 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1aa0 'X-Ray Structure of Bacterionphage T4 Fibritin' 16090 PDB 1RFO 'Solution Structure of Trimeric Foldon Domain from Bacteriophage T4 Fibritin' 16090 PDB 1U0P 'Solution Structrue of the Monomeric A-state Form of Foldon, the Trimerization Domain from Bacteriophage T4 Fibritin' 16090 PDB 2KBL 'BMRB Entry Tracking System' 16090 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16090 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19361528 _Citation.Full_citation . _Citation.Title 'NMR Structure of a Monomeric Intermediate on the Evolutionarily Optimized Assembly Pathway of a Small Trimerization Domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 389 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 103 _Citation.Page_last 114 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Judith Habazettl . . . 16090 1 2 Andreas Reiner . . . 16090 1 3 Thomas Kiefhaber . . . 16090 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16090 _Assembly.ID 1 _Assembly.Name foldon_E5R _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 foldon_E5R 1 $foldon_E5R A . yes native no no . . . 16090 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_foldon_E5R _Entity.Sf_category entity _Entity.Sf_framecode foldon_E5R _Entity.Entry_ID 16090 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name foldon_E5R _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 ; GSGYIPRAPRDGQAYVRKDG EWVLLSTFL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1,G 0,S 1,G 2,Y ; _Entity.Polymer_author_seq_details 'residues 1-27 represent the residues 458-484 in native fibritin' _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'C-terminal Domain of Fibritin' _Entity.Mutation E5R _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3112.573 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2KBL . "Nmr Structure Of A Monomeric Folding Intermediate Reveals The Structural Basis For Rapid Assembly Of An Evolutionary Optimized " . . . . . 100.00 29 100.00 100.00 1.07e-11 . . . . 16090 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 -1 GLY . 16090 1 2 0 SER . 16090 1 3 1 GLY . 16090 1 4 2 TYR . 16090 1 5 3 ILE . 16090 1 6 4 PRO . 16090 1 7 5 ARG . 16090 1 8 6 ALA . 16090 1 9 7 PRO . 16090 1 10 8 ARG . 16090 1 11 9 ASP . 16090 1 12 10 GLY . 16090 1 13 11 GLN . 16090 1 14 12 ALA . 16090 1 15 13 TYR . 16090 1 16 14 VAL . 16090 1 17 15 ARG . 16090 1 18 16 LYS . 16090 1 19 17 ASP . 16090 1 20 18 GLY . 16090 1 21 19 GLU . 16090 1 22 20 TRP . 16090 1 23 21 VAL . 16090 1 24 22 LEU . 16090 1 25 23 LEU . 16090 1 26 24 SER . 16090 1 27 25 THR . 16090 1 28 26 PHE . 16090 1 29 27 LEU . 16090 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 . GLY 1 1 16090 1 . SER 2 2 16090 1 . GLY 3 3 16090 1 . TYR 4 4 16090 1 . ILE 5 5 16090 1 . PRO 6 6 16090 1 . ARG 7 7 16090 1 . ALA 8 8 16090 1 . PRO 9 9 16090 1 . ARG 10 10 16090 1 . ASP 11 11 16090 1 . GLY 12 12 16090 1 . GLN 13 13 16090 1 . ALA 14 14 16090 1 . TYR 15 15 16090 1 . VAL 16 16 16090 1 . ARG 17 17 16090 1 . LYS 18 18 16090 1 . ASP 19 19 16090 1 . GLY 20 20 16090 1 . GLU 21 21 16090 1 . TRP 22 22 16090 1 . VAL 23 23 16090 1 . LEU 24 24 16090 1 . LEU 25 25 16090 1 . SER 26 26 16090 1 . THR 27 27 16090 1 . PHE 28 28 16090 1 . LEU 29 29 16090 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 16090 _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 $foldon_E5R . 348604 virus . 'Bacteriophage T4' 'Enterobacteria phage T4 sensu lato' . . Viruses . 'T4-like viruses' 'Enterobacteria phage T4 sensu lato' . . . . . . . . . . . . . . . . WAC . . . . 16090 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 16090 _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 $foldon_E5R . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . pET32A . . . . . . 16090 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16090 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'foldon E5R' 'natural abundance' . . 1 $foldon_E5R . . 200 . . uM . . . . 16090 1 2 'K_3 PO_4' 'natural abundance' . . . . . . 10 . . mM . . . . 16090 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16090 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'foldon E5R' '[U-99% 15N]' . . 1 $foldon_E5R . . 210 . . uM . . . . 16090 2 2 'K_3 PO_4' 'natural abundance' . . . . . . 10 . . mM . . . . 16090 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16090 _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' 10 . mM 16090 1 pH 7.0 . pH 16090 1 pressure 1 . atm 16090 1 temperature 296.7 . K 16090 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16090 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 16090 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16090 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16090 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16090 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16090 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16090 _Software.ID 3 _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' . . 16090 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16090 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16090 _Software.ID 4 _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' . . 16090 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 16090 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 16090 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16090 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TCI, Cryo probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16090 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 16090 1 2 spectrometer_2 Bruker DRX . 800 'TCI, Cryo probe head' . . 16090 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 16090 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16090 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16090 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16090 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16090 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 16090 _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 1.000000000 . . . . . . . . . 16090 1 N 15 water protons . . . . ppm 4.77 na indirect 0.101329118 . . . . . . . . . 16090 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 16090 _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 TOCSY' . . . 16090 1 3 '2D 1H-15N HSQC' . . . 16090 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $xwinnmr . . 16090 1 2 $SPARKY . . 16090 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 4 4 TYR H H 1 8.110 0.01 . 1 . . . . 2 Y HN . 16090 1 2 . 1 1 4 4 TYR HA H 1 4.599 0.01 . 1 . . . . 2 Y HA . 16090 1 3 . 1 1 4 4 TYR HB2 H 1 2.868 0.01 . 2 . . . . 2 Y HB2 . 16090 1 4 . 1 1 4 4 TYR HB3 H 1 2.997 0.01 . 2 . . . . 2 Y HB3 . 16090 1 5 . 1 1 4 4 TYR HD1 H 1 7.062 0.01 . 3 . . . . 2 Y HD1 . 16090 1 6 . 1 1 4 4 TYR HD2 H 1 7.062 0.01 . 3 . . . . 2 Y HD2 . 16090 1 7 . 1 1 4 4 TYR HE1 H 1 6.779 0.01 . 3 . . . . 2 Y HE1 . 16090 1 8 . 1 1 4 4 TYR HE2 H 1 6.779 0.01 . 3 . . . . 2 Y HE2 . 16090 1 9 . 1 1 4 4 TYR N N 15 120.654 0.05 . 1 . . . . 2 Y N . 16090 1 10 . 1 1 5 5 ILE H H 1 8.066 0.01 . 1 . . . . 3 I HN . 16090 1 11 . 1 1 5 5 ILE HA H 1 4.306 0.01 . 1 . . . . 3 I HA . 16090 1 12 . 1 1 5 5 ILE HB H 1 1.694 0.01 . 1 . . . . 3 I HB . 16090 1 13 . 1 1 5 5 ILE HD11 H 1 0.800 0.01 . 1 . . . . 3 I HD11 . 16090 1 14 . 1 1 5 5 ILE HD12 H 1 0.800 0.01 . 1 . . . . 3 I HD12 . 16090 1 15 . 1 1 5 5 ILE HD13 H 1 0.800 0.01 . 1 . . . . 3 I HD13 . 16090 1 16 . 1 1 5 5 ILE HG12 H 1 1.450 0.01 . 2 . . . . 3 I HG12 . 16090 1 17 . 1 1 5 5 ILE HG13 H 1 1.057 0.01 . 2 . . . . 3 I HG13 . 16090 1 18 . 1 1 5 5 ILE HG21 H 1 0.831 0.01 . 1 . . . . 3 I HG21 . 16090 1 19 . 1 1 5 5 ILE HG22 H 1 0.831 0.01 . 1 . . . . 3 I HG22 . 16090 1 20 . 1 1 5 5 ILE HG23 H 1 0.831 0.01 . 1 . . . . 3 I HG23 . 16090 1 21 . 1 1 5 5 ILE N N 15 127.124 0.05 . 1 . . . . 3 I N . 16090 1 22 . 1 1 6 6 PRO HA H 1 4.254 0.01 . 1 . . . . 4 P HA . 16090 1 23 . 1 1 6 6 PRO HB2 H 1 2.148 0.01 . 2 . . . . 4 P HB2 . 16090 1 24 . 1 1 6 6 PRO HB3 H 1 2.254 0.01 . 2 . . . . 4 P HB3 . 16090 1 25 . 1 1 6 6 PRO HD2 H 1 3.472 0.01 . 2 . . . . 4 P HD2 . 16090 1 26 . 1 1 6 6 PRO HD3 H 1 3.517 0.01 . 2 . . . . 4 P HD3 . 16090 1 27 . 1 1 6 6 PRO HG2 H 1 1.864 0.01 . 2 . . . . 4 P HG2 . 16090 1 28 . 1 1 6 6 PRO HG3 H 1 1.889 0.01 . 2 . . . . 4 P HG3 . 16090 1 29 . 1 1 7 7 ARG H H 1 8.242 0.01 . 1 . . . . 5 R HN . 16090 1 30 . 1 1 7 7 ARG HA H 1 4.254 0.01 . 1 . . . . 5 R HA . 16090 1 31 . 1 1 7 7 ARG HB2 H 1 1.772 0.01 . 1 . . . . 5 R HB2 . 16090 1 32 . 1 1 7 7 ARG HB3 H 1 1.694 0.01 . 1 . . . . 5 R HB3 . 16090 1 33 . 1 1 7 7 ARG HD2 H 1 3.135 0.01 . 1 . . . . 5 R HD2 . 16090 1 34 . 1 1 7 7 ARG HD3 H 1 3.135 0.01 . 1 . . . . 5 R HD3 . 16090 1 35 . 1 1 7 7 ARG HG2 H 1 1.626 0.01 . 1 . . . . 5 R HG2 . 16090 1 36 . 1 1 7 7 ARG HG3 H 1 1.626 0.01 . 1 . . . . 5 R HG3 . 16090 1 37 . 1 1 7 7 ARG N N 15 120.764 0.05 . 1 . . . . 5 R N . 16090 1 38 . 1 1 8 8 ALA H H 1 8.241 0.01 . 1 . . . . 6 A HN . 16090 1 39 . 1 1 8 8 ALA HA H 1 4.042 0.01 . 1 . . . . 6 A HA . 16090 1 40 . 1 1 8 8 ALA HB1 H 1 1.006 0.01 . 1 . . . . 6 A HB1 . 16090 1 41 . 1 1 8 8 ALA HB2 H 1 1.006 0.01 . 1 . . . . 6 A HB2 . 16090 1 42 . 1 1 8 8 ALA HB3 H 1 1.006 0.01 . 1 . . . . 6 A HB3 . 16090 1 43 . 1 1 8 8 ALA N N 15 126.330 0.05 . 1 . . . . 6 A N . 16090 1 44 . 1 1 9 9 PRO HA H 1 4.254 0.01 . 1 . . . . 7 P HA . 16090 1 45 . 1 1 9 9 PRO HB2 H 1 2.144 0.01 . 1 . . . . 7 P HB2 . 16090 1 46 . 1 1 9 9 PRO HB3 H 1 2.144 0.01 . 1 . . . . 7 P HB3 . 16090 1 47 . 1 1 9 9 PRO HD2 H 1 3.075 0.01 . 2 . . . . 7 P HD2 . 16090 1 48 . 1 1 9 9 PRO HD3 H 1 3.446 0.01 . 2 . . . . 7 P HD3 . 16090 1 49 . 1 1 9 9 PRO HG2 H 1 1.770 0.01 . 2 . . . . 7 P HG2 . 16090 1 50 . 1 1 9 9 PRO HG3 H 1 1.788 0.01 . 2 . . . . 7 P HG3 . 16090 1 51 . 1 1 10 10 ARG H H 1 8.282 0.01 . 1 . . . . 8 R HN . 16090 1 52 . 1 1 10 10 ARG HA H 1 4.351 0.01 . 1 . . . . 8 R HA . 16090 1 53 . 1 1 10 10 ARG HB2 H 1 1.851 0.01 . 1 . . . . 8 R HB2 . 16090 1 54 . 1 1 10 10 ARG HB3 H 1 1.680 0.01 . 1 . . . . 8 R HB3 . 16090 1 55 . 1 1 10 10 ARG HD2 H 1 3.123 0.01 . 1 . . . . 8 R HD2 . 16090 1 56 . 1 1 10 10 ARG HD3 H 1 3.123 0.01 . 1 . . . . 8 R HD3 . 16090 1 57 . 1 1 10 10 ARG HG2 H 1 1.572 0.01 . 1 . . . . 8 R HG2 . 16090 1 58 . 1 1 10 10 ARG HG3 H 1 1.572 0.01 . 1 . . . . 8 R HG3 . 16090 1 59 . 1 1 10 10 ARG N N 15 120.314 0.05 . 1 . . . . 8 R N . 16090 1 60 . 1 1 11 11 ASP H H 1 8.197 0.01 . 1 . . . . 9 D HN . 16090 1 61 . 1 1 11 11 ASP HA H 1 4.572 0.01 . 1 . . . . 9 D HA . 16090 1 62 . 1 1 11 11 ASP HB2 H 1 2.769 0.01 . 1 . . . . 9 D HB2 . 16090 1 63 . 1 1 11 11 ASP HB3 H 1 2.660 0.01 . 1 . . . . 9 D HB3 . 16090 1 64 . 1 1 11 11 ASP N N 15 120.415 0.05 . 1 . . . . 9 D N . 16090 1 65 . 1 1 12 12 GLY H H 1 8.492 0.01 . 1 . . . . 10 G HN . 16090 1 66 . 1 1 12 12 GLY HA2 H 1 3.824 0.01 . 2 . . . . 10 G HA2 . 16090 1 67 . 1 1 12 12 GLY HA3 H 1 4.062 0.01 . 2 . . . . 10 G HA3 . 16090 1 68 . 1 1 12 12 GLY N N 15 108.979 0.05 . 1 . . . . 10 G N . 16090 1 69 . 1 1 13 13 GLN H H 1 8.111 0.01 . 1 . . . . 11 Q HN . 16090 1 70 . 1 1 13 13 GLN HA H 1 4.454 0.01 . 1 . . . . 11 Q HA . 16090 1 71 . 1 1 13 13 GLN HB2 H 1 1.969 0.01 . 2 . . . . 11 Q HB2 . 16090 1 72 . 1 1 13 13 GLN HB3 H 1 1.935 0.01 . 2 . . . . 11 Q HB3 . 16090 1 73 . 1 1 13 13 GLN HE21 H 1 6.830 0.01 . 2 . . . . 11 Q HE21 . 16090 1 74 . 1 1 13 13 GLN HE22 H 1 7.565 0.01 . 2 . . . . 11 Q HE22 . 16090 1 75 . 1 1 13 13 GLN HG2 H 1 2.272 0.01 . 2 . . . . 11 Q HG1 . 16090 1 76 . 1 1 13 13 GLN HG3 H 1 2.189 0.01 . 2 . . . . 11 Q HG2 . 16090 1 77 . 1 1 13 13 GLN N N 15 118.781 0.05 . 1 . . . . 11 Q N . 16090 1 78 . 1 1 13 13 GLN NE2 N 15 112.136 0.05 . 1 . . . . 11 Q NE2 . 16090 1 79 . 1 1 14 14 ALA H H 1 8.282 0.01 . 1 . . . . 12 A HN . 16090 1 80 . 1 1 14 14 ALA HA H 1 4.509 0.01 . 1 . . . . 12 A HA . 16090 1 81 . 1 1 14 14 ALA HB1 H 1 1.321 0.01 . 1 . . . . 12 A HB1 . 16090 1 82 . 1 1 14 14 ALA HB2 H 1 1.321 0.01 . 1 . . . . 12 A HB2 . 16090 1 83 . 1 1 14 14 ALA HB3 H 1 1.321 0.01 . 1 . . . . 12 A HB3 . 16090 1 84 . 1 1 14 14 ALA N N 15 123.447 0.05 . 1 . . . . 12 A N . 16090 1 85 . 1 1 15 15 TYR H H 1 8.383 0.01 . 1 . . . . 13 Y HN . 16090 1 86 . 1 1 15 15 TYR HA H 1 5.126 0.01 . 1 . . . . 13 Y HA . 16090 1 87 . 1 1 15 15 TYR HB2 H 1 2.994 0.01 . 1 . . . . 13 Y HB2 . 16090 1 88 . 1 1 15 15 TYR HB3 H 1 2.722 0.01 . 1 . . . . 13 Y HB3 . 16090 1 89 . 1 1 15 15 TYR HD1 H 1 6.906 0.01 . 3 . . . . 13 Y HD1 . 16090 1 90 . 1 1 15 15 TYR HD2 H 1 6.906 0.01 . 3 . . . . 13 Y HD2 . 16090 1 91 . 1 1 15 15 TYR HE1 H 1 6.807 0.01 . 3 . . . . 13 Y HE1 . 16090 1 92 . 1 1 15 15 TYR HE2 H 1 6.807 0.01 . 3 . . . . 13 Y HE2 . 16090 1 93 . 1 1 15 15 TYR N N 15 119.333 0.05 . 1 . . . . 13 Y N . 16090 1 94 . 1 1 16 16 VAL H H 1 9.149 0.01 . 1 . . . . 14 V HN . 16090 1 95 . 1 1 16 16 VAL HA H 1 4.618 0.01 . 1 . . . . 14 V HA . 16090 1 96 . 1 1 16 16 VAL HB H 1 2.029 0.01 . 1 . . . . 14 V HB . 16090 1 97 . 1 1 16 16 VAL HG11 H 1 0.897 0.01 . 2 . . . . 14 V HG11 . 16090 1 98 . 1 1 16 16 VAL HG12 H 1 0.897 0.01 . 2 . . . . 14 V HG12 . 16090 1 99 . 1 1 16 16 VAL HG13 H 1 0.897 0.01 . 2 . . . . 14 V HG13 . 16090 1 100 . 1 1 16 16 VAL HG21 H 1 0.853 0.01 . 2 . . . . 14 V HG21 . 16090 1 101 . 1 1 16 16 VAL HG22 H 1 0.853 0.01 . 2 . . . . 14 V HG22 . 16090 1 102 . 1 1 16 16 VAL HG23 H 1 0.853 0.01 . 2 . . . . 14 V HG23 . 16090 1 103 . 1 1 16 16 VAL N N 15 118.904 0.05 . 1 . . . . 14 V N . 16090 1 104 . 1 1 17 17 ARG H H 1 8.471 0.01 . 1 . . . . 15 R HN . 16090 1 105 . 1 1 17 17 ARG HA H 1 4.401 0.01 . 1 . . . . 15 R HA . 16090 1 106 . 1 1 17 17 ARG HB2 H 1 1.499 0.01 . 1 . . . . 15 R HB2 . 16090 1 107 . 1 1 17 17 ARG HB3 H 1 1.499 0.01 . 1 . . . . 15 R HB3 . 16090 1 108 . 1 1 17 17 ARG HD2 H 1 2.319 0.01 . 1 . . . . 15 R HD2 . 16090 1 109 . 1 1 17 17 ARG HD3 H 1 2.319 0.01 . 1 . . . . 15 R HD3 . 16090 1 110 . 1 1 17 17 ARG HG2 H 1 0.947 0.01 . 2 . . . . 15 R HG2 . 16090 1 111 . 1 1 17 17 ARG HG3 H 1 0.976 0.01 . 2 . . . . 15 R HG3 . 16090 1 112 . 1 1 17 17 ARG N N 15 125.066 0.05 . 1 . . . . 15 R N . 16090 1 113 . 1 1 18 18 LYS H H 1 8.912 0.01 . 1 . . . . 16 K HN . 16090 1 114 . 1 1 18 18 LYS HA H 1 4.395 0.01 . 1 . . . . 16 K HA . 16090 1 115 . 1 1 18 18 LYS HB2 H 1 1.567 0.01 . 2 . . . . 16 K HB2 . 16090 1 116 . 1 1 18 18 LYS HB3 H 1 1.727 0.01 . 2 . . . . 16 K HB3 . 16090 1 117 . 1 1 18 18 LYS HD2 H 1 1.599 0.01 . 1 . . . . 16 K HD2 . 16090 1 118 . 1 1 18 18 LYS HD3 H 1 1.599 0.01 . 1 . . . . 16 K HD3 . 16090 1 119 . 1 1 18 18 LYS HE2 H 1 2.913 0.01 . 1 . . . . 16 K HE2 . 16090 1 120 . 1 1 18 18 LYS HE3 H 1 2.913 0.01 . 1 . . . . 16 K HE3 . 16090 1 121 . 1 1 18 18 LYS HG2 H 1 1.239 0.01 . 2 . . . . 16 K HG2 . 16090 1 122 . 1 1 18 18 LYS HG3 H 1 1.341 0.01 . 2 . . . . 16 K HG3 . 16090 1 123 . 1 1 18 18 LYS N N 15 126.761 0.05 . 1 . . . . 16 K N . 16090 1 124 . 1 1 19 19 ASP H H 1 9.085 0.01 . 1 . . . . 17 D HN . 16090 1 125 . 1 1 19 19 ASP HA H 1 4.287 0.01 . 1 . . . . 17 D HA . 16090 1 126 . 1 1 19 19 ASP HB2 H 1 2.657 0.01 . 2 . . . . 17 D HB2 . 16090 1 127 . 1 1 19 19 ASP HB3 H 1 2.820 0.01 . 2 . . . . 17 D HB3 . 16090 1 128 . 1 1 19 19 ASP N N 15 125.647 0.05 . 1 . . . . 17 D N . 16090 1 129 . 1 1 20 20 GLY H H 1 8.415 0.01 . 1 . . . . 18 G HN . 16090 1 130 . 1 1 20 20 GLY HA2 H 1 3.506 0.01 . 2 . . . . 18 G HA2 . 16090 1 131 . 1 1 20 20 GLY HA3 H 1 4.017 0.01 . 2 . . . . 18 G HA3 . 16090 1 132 . 1 1 20 20 GLY N N 15 104.757 0.05 . 1 . . . . 18 G N . 16090 1 133 . 1 1 21 21 GLU H H 1 7.710 0.01 . 1 . . . . 19 E HN . 16090 1 134 . 1 1 21 21 GLU HA H 1 4.525 0.01 . 1 . . . . 19 E HA . 16090 1 135 . 1 1 21 21 GLU HB2 H 1 2.045 0.01 . 1 . . . . 19 E HB2 . 16090 1 136 . 1 1 21 21 GLU HB3 H 1 1.829 0.01 . 1 . . . . 19 E HB3 . 16090 1 137 . 1 1 21 21 GLU HG2 H 1 2.160 0.01 . 2 . . . . 19 E HG2 . 16090 1 138 . 1 1 21 21 GLU HG3 H 1 2.254 0.01 . 2 . . . . 19 E HG3 . 16090 1 139 . 1 1 21 21 GLU N N 15 119.170 0.05 . 1 . . . . 19 E N . 16090 1 140 . 1 1 22 22 TRP H H 1 8.677 0.01 . 1 . . . . 20 W HN . 16090 1 141 . 1 1 22 22 TRP HA H 1 4.989 0.01 . 1 . . . . 20 W HA . 16090 1 142 . 1 1 22 22 TRP HB2 H 1 2.981 0.01 . 1 . . . . 20 W HB2 . 16090 1 143 . 1 1 22 22 TRP HB3 H 1 3.050 0.01 . 1 . . . . 20 W HB3 . 16090 1 144 . 1 1 22 22 TRP HD1 H 1 7.172 0.01 . 1 . . . . 20 W HD1 . 16090 1 145 . 1 1 22 22 TRP HE1 H 1 9.970 0.01 . 1 . . . . 20 W HE1 . 16090 1 146 . 1 1 22 22 TRP HE3 H 1 7.313 0.01 . 1 . . . . 20 W HE3 . 16090 1 147 . 1 1 22 22 TRP HH2 H 1 7.182 0.01 . 1 . . . . 20 W HH2 . 16090 1 148 . 1 1 22 22 TRP HZ2 H 1 7.401 0.01 . 1 . . . . 20 W HZ2 . 16090 1 149 . 1 1 22 22 TRP HZ3 H 1 7.040 0.01 . 1 . . . . 20 W HZ3 . 16090 1 150 . 1 1 22 22 TRP N N 15 122.038 0.05 . 1 . . . . 20 W N . 16090 1 151 . 1 1 22 22 TRP NE1 N 15 128.660 0.05 . 1 . . . . 20 W NE1 . 16090 1 152 . 1 1 23 23 VAL H H 1 9.276 0.01 . 1 . . . . 21 V HN . 16090 1 153 . 1 1 23 23 VAL HA H 1 4.548 0.01 . 1 . . . . 21 V HA . 16090 1 154 . 1 1 23 23 VAL HB H 1 2.099 0.01 . 1 . . . . 21 V HB . 16090 1 155 . 1 1 23 23 VAL HG11 H 1 0.941 0.01 . 1 . . . . 21 V HG11 . 16090 1 156 . 1 1 23 23 VAL HG12 H 1 0.941 0.01 . 1 . . . . 21 V HG12 . 16090 1 157 . 1 1 23 23 VAL HG13 H 1 0.941 0.01 . 1 . . . . 21 V HG13 . 16090 1 158 . 1 1 23 23 VAL HG21 H 1 0.892 0.01 . 1 . . . . 21 V HG21 . 16090 1 159 . 1 1 23 23 VAL HG22 H 1 0.892 0.01 . 1 . . . . 21 V HG22 . 16090 1 160 . 1 1 23 23 VAL HG23 H 1 0.892 0.01 . 1 . . . . 21 V HG23 . 16090 1 161 . 1 1 23 23 VAL N N 15 122.382 0.05 . 1 . . . . 21 V N . 16090 1 162 . 1 1 24 24 LEU H H 1 8.486 0.01 . 1 . . . . 22 L HN . 16090 1 163 . 1 1 24 24 LEU HA H 1 4.142 0.01 . 1 . . . . 22 L HA . 16090 1 164 . 1 1 24 24 LEU HB2 H 1 1.461 0.01 . 1 . . . . 22 L HB2 . 16090 1 165 . 1 1 24 24 LEU HB3 H 1 1.542 0.01 . 1 . . . . 22 L HB3 . 16090 1 166 . 1 1 24 24 LEU HD11 H 1 0.700 0.01 . 2 . . . . 22 L HD11 . 16090 1 167 . 1 1 24 24 LEU HD12 H 1 0.700 0.01 . 2 . . . . 22 L HD12 . 16090 1 168 . 1 1 24 24 LEU HD13 H 1 0.700 0.01 . 2 . . . . 22 L HD13 . 16090 1 169 . 1 1 24 24 LEU HD21 H 1 0.580 0.01 . 2 . . . . 22 L HD21 . 16090 1 170 . 1 1 24 24 LEU HD22 H 1 0.580 0.01 . 2 . . . . 22 L HD22 . 16090 1 171 . 1 1 24 24 LEU HD23 H 1 0.580 0.01 . 2 . . . . 22 L HD23 . 16090 1 172 . 1 1 24 24 LEU HG H 1 1.445 0.01 . 1 . . . . 22 L HG . 16090 1 173 . 1 1 24 24 LEU N N 15 125.477 0.05 . 1 . . . . 22 L N . 16090 1 174 . 1 1 25 25 LEU H H 1 8.510 0.01 . 1 . . . . 23 L HN . 16090 1 175 . 1 1 25 25 LEU HA H 1 4.321 0.01 . 1 . . . . 23 L HA . 16090 1 176 . 1 1 25 25 LEU HB2 H 1 1.562 0.01 . 2 . . . . 23 L HB2 . 16090 1 177 . 1 1 25 25 LEU HB3 H 1 1.598 0.01 . 2 . . . . 23 L HB3 . 16090 1 178 . 1 1 25 25 LEU HD11 H 1 0.879 0.01 . 2 . . . . 23 L HD11 . 16090 1 179 . 1 1 25 25 LEU HD12 H 1 0.879 0.01 . 2 . . . . 23 L HD12 . 16090 1 180 . 1 1 25 25 LEU HD13 H 1 0.879 0.01 . 2 . . . . 23 L HD13 . 16090 1 181 . 1 1 25 25 LEU HD21 H 1 0.848 0.01 . 2 . . . . 23 L HD21 . 16090 1 182 . 1 1 25 25 LEU HD22 H 1 0.848 0.01 . 2 . . . . 23 L HD22 . 16090 1 183 . 1 1 25 25 LEU HD23 H 1 0.848 0.01 . 2 . . . . 23 L HD23 . 16090 1 184 . 1 1 25 25 LEU HG H 1 1.478 0.01 . 1 . . . . 23 L HG . 16090 1 185 . 1 1 25 25 LEU N N 15 125.983 0.05 . 1 . . . . 23 L N . 16090 1 186 . 1 1 26 26 SER H H 1 8.316 0.01 . 1 . . . . 24 S HN . 16090 1 187 . 1 1 26 26 SER HA H 1 4.419 0.01 . 1 . . . . 24 S HA . 16090 1 188 . 1 1 26 26 SER HB2 H 1 3.761 0.01 . 1 . . . . 24 S HB2 . 16090 1 189 . 1 1 26 26 SER HB3 H 1 3.861 0.01 . 1 . . . . 24 S HB3 . 16090 1 190 . 1 1 26 26 SER N N 15 115.544 0.05 . 1 . . . . 24 S N . 16090 1 191 . 1 1 27 27 THR H H 1 7.884 0.01 . 1 . . . . 25 T HN . 16090 1 192 . 1 1 27 27 THR HA H 1 4.252 0.01 . 1 . . . . 25 T HA . 16090 1 193 . 1 1 27 27 THR HB H 1 4.106 0.01 . 1 . . . . 25 T HB . 16090 1 194 . 1 1 27 27 THR HG21 H 1 1.095 0.01 . 1 . . . . 25 T HG21 . 16090 1 195 . 1 1 27 27 THR HG22 H 1 1.095 0.01 . 1 . . . . 25 T HG22 . 16090 1 196 . 1 1 27 27 THR HG23 H 1 1.095 0.01 . 1 . . . . 25 T HG23 . 16090 1 197 . 1 1 27 27 THR N N 15 114.664 0.05 . 1 . . . . 25 T N . 16090 1 198 . 1 1 28 28 PHE H H 1 8.069 0.01 . 1 . . . . 26 F HN . 16090 1 199 . 1 1 28 28 PHE HA H 1 4.657 0.01 . 1 . . . . 26 F HA . 16090 1 200 . 1 1 28 28 PHE HB2 H 1 3.218 0.01 . 1 . . . . 26 F HB2 . 16090 1 201 . 1 1 28 28 PHE HB3 H 1 2.968 0.01 . 1 . . . . 26 F HB3 . 16090 1 202 . 1 1 28 28 PHE HD1 H 1 7.259 0.01 . 3 . . . . 26 F HD1 . 16090 1 203 . 1 1 28 28 PHE HD2 H 1 7.259 0.01 . 3 . . . . 26 F HD2 . 16090 1 204 . 1 1 28 28 PHE HE1 H 1 7.301 0.01 . 3 . . . . 26 F HE1 . 16090 1 205 . 1 1 28 28 PHE HE2 H 1 7.301 0.01 . 3 . . . . 26 F HE2 . 16090 1 206 . 1 1 28 28 PHE HZ H 1 7.265 0.01 . 1 . . . . 26 F HZ . 16090 1 207 . 1 1 28 28 PHE N N 15 121.669 0.05 . 1 . . . . 26 F N . 16090 1 208 . 1 1 29 29 LEU H H 1 7.687 0.01 . 1 . . . . 27 L HN . 16090 1 209 . 1 1 29 29 LEU HA H 1 4.173 0.01 . 1 . . . . 27 L HA . 16090 1 210 . 1 1 29 29 LEU HB2 H 1 1.559 0.01 . 1 . . . . 27 L HB2 . 16090 1 211 . 1 1 29 29 LEU HB3 H 1 1.559 0.01 . 1 . . . . 27 L HB3 . 16090 1 212 . 1 1 29 29 LEU HD11 H 1 0.855 0.01 . 2 . . . . 27 L HD11 . 16090 1 213 . 1 1 29 29 LEU HD12 H 1 0.855 0.01 . 2 . . . . 27 L HD12 . 16090 1 214 . 1 1 29 29 LEU HD13 H 1 0.855 0.01 . 2 . . . . 27 L HD13 . 16090 1 215 . 1 1 29 29 LEU HD21 H 1 0.855 0.01 . 2 . . . . 27 L HD21 . 16090 1 216 . 1 1 29 29 LEU HD22 H 1 0.855 0.01 . 2 . . . . 27 L HD22 . 16090 1 217 . 1 1 29 29 LEU HD23 H 1 0.855 0.01 . 2 . . . . 27 L HD23 . 16090 1 218 . 1 1 29 29 LEU N N 15 128.522 0.05 . 1 . . . . 27 L N . 16090 1 stop_ save_