data_30422 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30422 _Entry.Title ; Solution structure of the zebrafish granulin AaE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-28 _Entry.Accession_date 2018-02-28 _Entry.Last_release_date 2018-06-04 _Entry.Original_release_date 2018-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30422 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Wang P. . . . 30422 2 F. Ni F. . . . 30422 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'SIGNALING PROTEIN' . 30422 'beta-hairpin stack' . 30422 'granulin/epithelin module' . 30422 progranulins . 30422 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30422 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 55 30422 '1H chemical shifts' 302 30422 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-05-06 2018-02-28 update BMRB 'update entry citation' 30422 1 . . 2018-06-07 2018-02-28 original author 'original release' 30422 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CKU . 30422 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30422 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/pro.3441 _Citation.PubMed_ID 29732682 _Citation.Full_citation . _Citation.Title ; Structure Dissection of Zebrafish Progranulins Identifies a Well-Folded Granulin/Epithelin Module Protein with pro-Cell Survival Activities ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Science' _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 8 _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 1476 _Citation.Page_last 1490 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Wang P. . . . 30422 1 2 B. Chitramuthu B. K. . . 30422 1 3 A. Bateman A. . . . 30422 1 4 H. Bennett H. P.J. . . 30422 1 5 P. Xu P. . . . 30422 1 6 F. Ni F. . . . 30422 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30422 _Assembly.ID 1 _Assembly.Name Granulin-A _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30422 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30422 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DVQCGGGFSCHDGETCCPTS QTTWGCCPSPKAVCCDDMQH CCPAGYKCGPGGTCIS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 793-848' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5698.431 _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 . ASP . 30422 1 2 . VAL . 30422 1 3 . GLN . 30422 1 4 . CYS . 30422 1 5 . GLY . 30422 1 6 . GLY . 30422 1 7 . GLY . 30422 1 8 . PHE . 30422 1 9 . SER . 30422 1 10 . CYS . 30422 1 11 . HIS . 30422 1 12 . ASP . 30422 1 13 . GLY . 30422 1 14 . GLU . 30422 1 15 . THR . 30422 1 16 . CYS . 30422 1 17 . CYS . 30422 1 18 . PRO . 30422 1 19 . THR . 30422 1 20 . SER . 30422 1 21 . GLN . 30422 1 22 . THR . 30422 1 23 . THR . 30422 1 24 . TRP . 30422 1 25 . GLY . 30422 1 26 . CYS . 30422 1 27 . CYS . 30422 1 28 . PRO . 30422 1 29 . SER . 30422 1 30 . PRO . 30422 1 31 . LYS . 30422 1 32 . ALA . 30422 1 33 . VAL . 30422 1 34 . CYS . 30422 1 35 . CYS . 30422 1 36 . ASP . 30422 1 37 . ASP . 30422 1 38 . MET . 30422 1 39 . GLN . 30422 1 40 . HIS . 30422 1 41 . CYS . 30422 1 42 . CYS . 30422 1 43 . PRO . 30422 1 44 . ALA . 30422 1 45 . GLY . 30422 1 46 . TYR . 30422 1 47 . LYS . 30422 1 48 . CYS . 30422 1 49 . GLY . 30422 1 50 . PRO . 30422 1 51 . GLY . 30422 1 52 . GLY . 30422 1 53 . THR . 30422 1 54 . CYS . 30422 1 55 . ILE . 30422 1 56 . SER . 30422 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 . ASP 1 1 30422 1 . VAL 2 2 30422 1 . GLN 3 3 30422 1 . CYS 4 4 30422 1 . GLY 5 5 30422 1 . GLY 6 6 30422 1 . GLY 7 7 30422 1 . PHE 8 8 30422 1 . SER 9 9 30422 1 . CYS 10 10 30422 1 . HIS 11 11 30422 1 . ASP 12 12 30422 1 . GLY 13 13 30422 1 . GLU 14 14 30422 1 . THR 15 15 30422 1 . CYS 16 16 30422 1 . CYS 17 17 30422 1 . PRO 18 18 30422 1 . THR 19 19 30422 1 . SER 20 20 30422 1 . GLN 21 21 30422 1 . THR 22 22 30422 1 . THR 23 23 30422 1 . TRP 24 24 30422 1 . GLY 25 25 30422 1 . CYS 26 26 30422 1 . CYS 27 27 30422 1 . PRO 28 28 30422 1 . SER 29 29 30422 1 . PRO 30 30 30422 1 . LYS 31 31 30422 1 . ALA 32 32 30422 1 . VAL 33 33 30422 1 . CYS 34 34 30422 1 . CYS 35 35 30422 1 . ASP 36 36 30422 1 . ASP 37 37 30422 1 . MET 38 38 30422 1 . GLN 39 39 30422 1 . HIS 40 40 30422 1 . CYS 41 41 30422 1 . CYS 42 42 30422 1 . PRO 43 43 30422 1 . ALA 44 44 30422 1 . GLY 45 45 30422 1 . TYR 46 46 30422 1 . LYS 47 47 30422 1 . CYS 48 48 30422 1 . GLY 49 49 30422 1 . PRO 50 50 30422 1 . GLY 51 51 30422 1 . GLY 52 52 30422 1 . THR 53 53 30422 1 . CYS 54 54 30422 1 . ILE 55 55 30422 1 . SER 56 56 30422 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 30422 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 7955 organism . 'Danio rerio' Zebrafish . . Eukaryota Metazoa Danio rerio . . . . . . . . . . . grna . 30422 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 30422 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30422 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30422 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM zebrafish granulin AaE, 150 mM sodium chloride and 0.2mM EDTA pH 6.8 90%, H2O/10% D2O' _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 'zebrafish granulin AaE' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30422 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30422 1 3 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 30422 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30422 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-15N] zebrafish granulin AaE, 10mM sodium phosphate, 150 mM sodium chloride and 0.2mM EDTA pH 6.8, 90% H2O/10% D2O' _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 'zebrafish granulin AaE' [U-15N] . . 1 $entity_1 . . 0.5 . . mM . . . . 30422 2 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30422 2 3 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 30422 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 30422 _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' 150 . mM 30422 1 pH 6.8 . pH 30422 1 pressure 760 . mmHg 30422 1 temperature 298 . K 30422 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30422 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger et al.' . . 30422 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30422 1 'structure calculation' 30422 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30422 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nilges et al.' . . 30422 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30422 2 'structure calculation' 30422 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30422 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson et al.' . . 30422 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30422 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30422 _Software.ID 4 _Software.Type . _Software.Name NMRview _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson et al.' . . 30422 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30422 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30422 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30422 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 30422 _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 NMR_spectrometer_1 Bruker Avance . 500 . . . 30422 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 30422 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 30422 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30422 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30422 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30422 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30422 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30422 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30422 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 30422 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30422 _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 $chem_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' . . . 30422 1 2 '2D 1H-1H COSY' . . . 30422 1 3 '2D 1H-1H NOESY' . . . 30422 1 4 '2D 1H-15N HSQC' . . . 30422 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP H H 1 8.178 . . . . . . . A 1 ASP H1 . 30422 1 2 . 1 1 1 1 ASP HA H 1 4.726 . . . . . . . A 1 ASP HA . 30422 1 3 . 1 1 1 1 ASP HB2 H 1 2.657 . . . . . . . A 1 ASP HB2 . 30422 1 4 . 1 1 1 1 ASP HB3 H 1 2.539 . . . . . . . A 1 ASP HB3 . 30422 1 5 . 1 1 1 1 ASP N N 15 120.541 . . . . . . . A 1 ASP N . 30422 1 6 . 1 1 2 2 VAL H H 1 8.391 . . . . . . . A 2 VAL H . 30422 1 7 . 1 1 2 2 VAL HA H 1 4.078 . . . . . . . A 2 VAL HA . 30422 1 8 . 1 1 2 2 VAL HB H 1 1.694 . . . . . . . A 2 VAL HB . 30422 1 9 . 1 1 2 2 VAL HG11 H 1 0.893 . . . . . . . A 2 VAL HG11 . 30422 1 10 . 1 1 2 2 VAL HG12 H 1 0.893 . . . . . . . A 2 VAL HG12 . 30422 1 11 . 1 1 2 2 VAL HG13 H 1 0.893 . . . . . . . A 2 VAL HG13 . 30422 1 12 . 1 1 2 2 VAL HG21 H 1 0.892 . . . . . . . A 2 VAL HG21 . 30422 1 13 . 1 1 2 2 VAL HG22 H 1 0.892 . . . . . . . A 2 VAL HG22 . 30422 1 14 . 1 1 2 2 VAL HG23 H 1 0.892 . . . . . . . A 2 VAL HG23 . 30422 1 15 . 1 1 2 2 VAL N N 15 121.150 . . . . . . . A 2 VAL N . 30422 1 16 . 1 1 3 3 GLN H H 1 8.546 . . . . . . . A 3 GLN H . 30422 1 17 . 1 1 3 3 GLN HA H 1 4.145 . . . . . . . A 3 GLN HA . 30422 1 18 . 1 1 3 3 GLN HB2 H 1 2.034 . . . . . . . A 3 GLN HB2 . 30422 1 19 . 1 1 3 3 GLN HB3 H 1 1.916 . . . . . . . A 3 GLN HB3 . 30422 1 20 . 1 1 3 3 GLN HG2 H 1 2.353 . . . . . . . A 3 GLN HG2 . 30422 1 21 . 1 1 3 3 GLN HG3 H 1 2.337 . . . . . . . A 3 GLN HG3 . 30422 1 22 . 1 1 3 3 GLN HE21 H 1 6.802 . . . . . . . A 3 GLN HE21 . 30422 1 23 . 1 1 3 3 GLN HE22 H 1 7.499 . . . . . . . A 3 GLN HE22 . 30422 1 24 . 1 1 3 3 GLN N N 15 124.400 . . . . . . . A 3 GLN N . 30422 1 25 . 1 1 3 3 GLN NE2 N 15 112.416 . . . . . . . A 3 GLN NE2 . 30422 1 26 . 1 1 4 4 CYS H H 1 8.605 . . . . . . . A 4 CYS H . 30422 1 27 . 1 1 4 4 CYS HA H 1 4.297 . . . . . . . A 4 CYS HA . 30422 1 28 . 1 1 4 4 CYS HB2 H 1 2.061 . . . . . . . A 4 CYS HB2 . 30422 1 29 . 1 1 4 4 CYS HB3 H 1 1.863 . . . . . . . A 4 CYS HB3 . 30422 1 30 . 1 1 4 4 CYS N N 15 121.353 . . . . . . . A 4 CYS N . 30422 1 31 . 1 1 5 5 GLY H H 1 7.209 . . . . . . . A 5 GLY H . 30422 1 32 . 1 1 5 5 GLY HA2 H 1 4.099 . . . . . . . A 5 GLY HA2 . 30422 1 33 . 1 1 5 5 GLY HA3 H 1 3.663 . . . . . . . A 5 GLY HA3 . 30422 1 34 . 1 1 5 5 GLY N N 15 106.728 . . . . . . . A 5 GLY N . 30422 1 35 . 1 1 6 6 GLY H H 1 8.633 . . . . . . . A 6 GLY H . 30422 1 36 . 1 1 6 6 GLY HA2 H 1 4.181 . . . . . . . A 6 GLY HA2 . 30422 1 37 . 1 1 6 6 GLY HA3 H 1 3.998 . . . . . . . A 6 GLY HA3 . 30422 1 38 . 1 1 6 6 GLY N N 15 107.939 . . . . . . . A 6 GLY N . 30422 1 39 . 1 1 7 7 GLY H H 1 8.460 . . . . . . . A 7 GLY H . 30422 1 40 . 1 1 7 7 GLY HA2 H 1 4.166 . . . . . . . A 7 GLY HA2 . 30422 1 41 . 1 1 7 7 GLY HA3 H 1 3.708 . . . . . . . A 7 GLY HA3 . 30422 1 42 . 1 1 7 7 GLY N N 15 107.337 . . . . . . . A 7 GLY N . 30422 1 43 . 1 1 8 8 PHE H H 1 7.876 . . . . . . . A 8 PHE H . 30422 1 44 . 1 1 8 8 PHE HA H 1 4.720 . . . . . . . A 8 PHE HA . 30422 1 45 . 1 1 8 8 PHE HB2 H 1 3.085 . . . . . . . A 8 PHE HB2 . 30422 1 46 . 1 1 8 8 PHE HB3 H 1 3.088 . . . . . . . A 8 PHE HB3 . 30422 1 47 . 1 1 8 8 PHE HD1 H 1 7.548 . . . . . . . A 8 PHE HD1 . 30422 1 48 . 1 1 8 8 PHE HD2 H 1 7.530 . . . . . . . A 8 PHE HD2 . 30422 1 49 . 1 1 8 8 PHE HE1 H 1 7.622 . . . . . . . A 8 PHE HE1 . 30422 1 50 . 1 1 8 8 PHE HE2 H 1 7.615 . . . . . . . A 8 PHE HE2 . 30422 1 51 . 1 1 8 8 PHE HZ H 1 7.622 . . . . . . . A 8 PHE HZ . 30422 1 52 . 1 1 8 8 PHE N N 15 120.947 . . . . . . . A 8 PHE N . 30422 1 53 . 1 1 9 9 SER H H 1 8.267 . . . . . . . A 9 SER H . 30422 1 54 . 1 1 9 9 SER HA H 1 5.183 . . . . . . . A 9 SER HA . 30422 1 55 . 1 1 9 9 SER HB2 H 1 3.667 . . . . . . . A 9 SER HB2 . 30422 1 56 . 1 1 9 9 SER HB3 H 1 3.613 . . . . . . . A 9 SER HB3 . 30422 1 57 . 1 1 9 9 SER N N 15 118.509 . . . . . . . A 9 SER N . 30422 1 58 . 1 1 10 10 CYS H H 1 8.773 . . . . . . . A 10 CYS H . 30422 1 59 . 1 1 10 10 CYS HA H 1 4.963 . . . . . . . A 10 CYS HA . 30422 1 60 . 1 1 10 10 CYS HB2 H 1 3.696 . . . . . . . A 10 CYS HB2 . 30422 1 61 . 1 1 10 10 CYS HB3 H 1 2.202 . . . . . . . A 10 CYS HB3 . 30422 1 62 . 1 1 10 10 CYS N N 15 118.103 . . . . . . . A 10 CYS N . 30422 1 63 . 1 1 11 11 HIS H H 1 8.827 . . . . . . . A 11 HIS H . 30422 1 64 . 1 1 11 11 HIS HA H 1 4.956 . . . . . . . A 11 HIS HA . 30422 1 65 . 1 1 11 11 HIS HB2 H 1 3.306 . . . . . . . A 11 HIS HB2 . 30422 1 66 . 1 1 11 11 HIS HB3 H 1 2.854 . . . . . . . A 11 HIS HB3 . 30422 1 67 . 1 1 11 11 HIS HD2 H 1 7.406 . . . . . . . A 11 HIS HD2 . 30422 1 68 . 1 1 11 11 HIS N N 15 119.119 . . . . . . . A 11 HIS N . 30422 1 69 . 1 1 12 12 ASP H H 1 8.500 . . . . . . . A 12 ASP H . 30422 1 70 . 1 1 12 12 ASP HA H 1 4.394 . . . . . . . A 12 ASP HA . 30422 1 71 . 1 1 12 12 ASP HB2 H 1 2.714 . . . . . . . A 12 ASP HB2 . 30422 1 72 . 1 1 12 12 ASP HB3 H 1 2.543 . . . . . . . A 12 ASP HB3 . 30422 1 73 . 1 1 12 12 ASP N N 15 118.713 . . . . . . . A 12 ASP N . 30422 1 74 . 1 1 13 13 GLY H H 1 8.679 . . . . . . . A 13 GLY H . 30422 1 75 . 1 1 13 13 GLY HA2 H 1 4.219 . . . . . . . A 13 GLY HA2 . 30422 1 76 . 1 1 13 13 GLY HA3 H 1 3.619 . . . . . . . A 13 GLY HA3 . 30422 1 77 . 1 1 13 13 GLY N N 15 113.431 . . . . . . . A 13 GLY N . 30422 1 78 . 1 1 14 14 GLU H H 1 7.778 . . . . . . . A 14 GLU H . 30422 1 79 . 1 1 14 14 GLU HA H 1 4.783 . . . . . . . A 14 GLU HA . 30422 1 80 . 1 1 14 14 GLU HB2 H 1 2.463 . . . . . . . A 14 GLU HB2 . 30422 1 81 . 1 1 14 14 GLU HB3 H 1 1.880 . . . . . . . A 14 GLU HB3 . 30422 1 82 . 1 1 14 14 GLU HG2 H 1 2.132 . . . . . . . A 14 GLU HG2 . 30422 1 83 . 1 1 14 14 GLU HG3 H 1 1.999 . . . . . . . A 14 GLU HG3 . 30422 1 84 . 1 1 14 14 GLU N N 15 116.681 . . . . . . . A 14 GLU N . 30422 1 85 . 1 1 15 15 THR H H 1 8.689 . . . . . . . A 15 THR H . 30422 1 86 . 1 1 15 15 THR HA H 1 4.521 . . . . . . . A 15 THR HA . 30422 1 87 . 1 1 15 15 THR HB H 1 3.746 . . . . . . . A 15 THR HB . 30422 1 88 . 1 1 15 15 THR HG21 H 1 1.286 . . . . . . . A 15 THR HG21 . 30422 1 89 . 1 1 15 15 THR HG22 H 1 1.286 . . . . . . . A 15 THR HG22 . 30422 1 90 . 1 1 15 15 THR HG23 H 1 1.286 . . . . . . . A 15 THR HG23 . 30422 1 91 . 1 1 15 15 THR N N 15 115.259 . . . . . . . A 15 THR N . 30422 1 92 . 1 1 16 16 CYS H H 1 8.935 . . . . . . . A 16 CYS H . 30422 1 93 . 1 1 16 16 CYS HA H 1 5.192 . . . . . . . A 16 CYS HA . 30422 1 94 . 1 1 16 16 CYS HB2 H 1 3.173 . . . . . . . A 16 CYS HB2 . 30422 1 95 . 1 1 16 16 CYS HB3 H 1 2.753 . . . . . . . A 16 CYS HB3 . 30422 1 96 . 1 1 16 16 CYS N N 15 125.822 . . . . . . . A 16 CYS N . 30422 1 97 . 1 1 17 17 CYS H H 1 9.252 . . . . . . . A 17 CYS H . 30422 1 98 . 1 1 17 17 CYS HA H 1 5.982 . . . . . . . A 17 CYS HA . 30422 1 99 . 1 1 17 17 CYS HB2 H 1 3.330 . . . . . . . A 17 CYS HB2 . 30422 1 100 . 1 1 17 17 CYS HB3 H 1 2.493 . . . . . . . A 17 CYS HB3 . 30422 1 101 . 1 1 17 17 CYS N N 15 122.978 . . . . . . . A 17 CYS N . 30422 1 102 . 1 1 18 18 PRO HA H 1 3.995 . . . . . . . A 18 PRO HA . 30422 1 103 . 1 1 18 18 PRO HB2 H 1 1.667 . . . . . . . A 18 PRO HB2 . 30422 1 104 . 1 1 18 18 PRO HB3 H 1 1.594 . . . . . . . A 18 PRO HB3 . 30422 1 105 . 1 1 18 18 PRO HG2 H 1 1.985 . . . . . . . A 18 PRO HG2 . 30422 1 106 . 1 1 18 18 PRO HG3 H 1 1.999 . . . . . . . A 18 PRO HG3 . 30422 1 107 . 1 1 18 18 PRO HD2 H 1 4.042 . . . . . . . A 18 PRO HD2 . 30422 1 108 . 1 1 18 18 PRO HD3 H 1 3.815 . . . . . . . A 18 PRO HD3 . 30422 1 109 . 1 1 19 19 THR H H 1 8.032 . . . . . . . A 19 THR H . 30422 1 110 . 1 1 19 19 THR HA H 1 4.385 . . . . . . . A 19 THR HA . 30422 1 111 . 1 1 19 19 THR HB H 1 4.370 . . . . . . . A 19 THR HB . 30422 1 112 . 1 1 19 19 THR HG21 H 1 1.031 . . . . . . . A 19 THR HG21 . 30422 1 113 . 1 1 19 19 THR HG22 H 1 1.031 . . . . . . . A 19 THR HG22 . 30422 1 114 . 1 1 19 19 THR HG23 H 1 1.031 . . . . . . . A 19 THR HG23 . 30422 1 115 . 1 1 19 19 THR N N 15 110.384 . . . . . . . A 19 THR N . 30422 1 116 . 1 1 20 20 SER H H 1 8.054 . . . . . . . A 20 SER H . 30422 1 117 . 1 1 20 20 SER HA H 1 4.419 . . . . . . . A 20 SER HA . 30422 1 118 . 1 1 20 20 SER HB2 H 1 4.237 . . . . . . . A 20 SER HB2 . 30422 1 119 . 1 1 20 20 SER HB3 H 1 4.109 . . . . . . . A 20 SER HB3 . 30422 1 120 . 1 1 20 20 SER N N 15 114.447 . . . . . . . A 20 SER N . 30422 1 121 . 1 1 21 21 GLN H H 1 8.802 . . . . . . . A 21 GLN H . 30422 1 122 . 1 1 21 21 GLN HA H 1 4.162 . . . . . . . A 21 GLN HA . 30422 1 123 . 1 1 21 21 GLN HB2 H 1 2.213 . . . . . . . A 21 GLN HB2 . 30422 1 124 . 1 1 21 21 GLN HB3 H 1 2.151 . . . . . . . A 21 GLN HB3 . 30422 1 125 . 1 1 21 21 GLN HG2 H 1 2.499 . . . . . . . A 21 GLN HG2 . 30422 1 126 . 1 1 21 21 GLN HG3 H 1 2.500 . . . . . . . A 21 GLN HG3 . 30422 1 127 . 1 1 21 21 GLN HE21 H 1 6.871 . . . . . . . A 21 GLN HE21 . 30422 1 128 . 1 1 21 21 GLN HE22 H 1 7.552 . . . . . . . A 21 GLN HE22 . 30422 1 129 . 1 1 21 21 GLN N N 15 116.358 . . . . . . . A 21 GLN N . 30422 1 130 . 1 1 21 21 GLN NE2 N 15 111.911 . . . . . . . A 21 GLN NE2 . 30422 1 131 . 1 1 22 22 THR H H 1 7.807 . . . . . . . A 22 THR H . 30422 1 132 . 1 1 22 22 THR HA H 1 4.733 . . . . . . . A 22 THR HA . 30422 1 133 . 1 1 22 22 THR HB H 1 4.547 . . . . . . . A 22 THR HB . 30422 1 134 . 1 1 22 22 THR HG21 H 1 1.131 . . . . . . . A 22 THR HG21 . 30422 1 135 . 1 1 22 22 THR HG22 H 1 1.131 . . . . . . . A 22 THR HG22 . 30422 1 136 . 1 1 22 22 THR HG23 H 1 1.131 . . . . . . . A 22 THR HG23 . 30422 1 137 . 1 1 22 22 THR N N 15 129.072 . . . . . . . A 22 THR N . 30422 1 138 . 1 1 23 23 THR H H 1 6.589 . . . . . . . A 23 THR H . 30422 1 139 . 1 1 23 23 THR HA H 1 4.438 . . . . . . . A 23 THR HA . 30422 1 140 . 1 1 23 23 THR HB H 1 3.978 . . . . . . . A 23 THR HB . 30422 1 141 . 1 1 23 23 THR HG21 H 1 1.099 . . . . . . . A 23 THR HG21 . 30422 1 142 . 1 1 23 23 THR HG22 H 1 1.099 . . . . . . . A 23 THR HG22 . 30422 1 143 . 1 1 23 23 THR HG23 H 1 1.099 . . . . . . . A 23 THR HG23 . 30422 1 144 . 1 1 23 23 THR N N 15 109.775 . . . . . . . A 23 THR N . 30422 1 145 . 1 1 24 24 TRP H H 1 6.470 . . . . . . . A 24 TRP H . 30422 1 146 . 1 1 24 24 TRP HA H 1 4.868 . . . . . . . A 24 TRP HA . 30422 1 147 . 1 1 24 24 TRP HB2 H 1 3.177 . . . . . . . A 24 TRP HB2 . 30422 1 148 . 1 1 24 24 TRP HB3 H 1 2.355 . . . . . . . A 24 TRP HB3 . 30422 1 149 . 1 1 24 24 TRP HD1 H 1 6.743 . . . . . . . A 24 TRP HD1 . 30422 1 150 . 1 1 24 24 TRP HE1 H 1 10.013 . . . . . . . A 24 TRP HE1 . 30422 1 151 . 1 1 24 24 TRP HE3 H 1 7.298 . . . . . . . A 24 TRP HE3 . 30422 1 152 . 1 1 24 24 TRP HZ2 H 1 7.465 . . . . . . . A 24 TRP HZ2 . 30422 1 153 . 1 1 24 24 TRP HZ3 H 1 6.940 . . . . . . . A 24 TRP HZ3 . 30422 1 154 . 1 1 24 24 TRP HH2 H 1 7.242 . . . . . . . A 24 TRP HH2 . 30422 1 155 . 1 1 24 24 TRP N N 15 120.541 . . . . . . . A 24 TRP N . 30422 1 156 . 1 1 24 24 TRP NE1 N 15 129.418 . . . . . . . A 24 TRP NE1 . 30422 1 157 . 1 1 25 25 GLY H H 1 9.257 . . . . . . . A 25 GLY H . 30422 1 158 . 1 1 25 25 GLY HA2 H 1 4.603 . . . . . . . A 25 GLY HA2 . 30422 1 159 . 1 1 25 25 GLY HA3 H 1 3.705 . . . . . . . A 25 GLY HA3 . 30422 1 160 . 1 1 25 25 GLY N N 15 109.775 . . . . . . . A 25 GLY N . 30422 1 161 . 1 1 26 26 CYS H H 1 8.491 . . . . . . . A 26 CYS H . 30422 1 162 . 1 1 26 26 CYS HA H 1 5.523 . . . . . . . A 26 CYS HA . 30422 1 163 . 1 1 26 26 CYS HB2 H 1 2.826 . . . . . . . A 26 CYS HB2 . 30422 1 164 . 1 1 26 26 CYS HB3 H 1 2.710 . . . . . . . A 26 CYS HB3 . 30422 1 165 . 1 1 26 26 CYS N N 15 116.681 . . . . . . . A 26 CYS N . 30422 1 166 . 1 1 27 27 CYS H H 1 9.788 . . . . . . . A 27 CYS H . 30422 1 167 . 1 1 27 27 CYS HA H 1 5.073 . . . . . . . A 27 CYS HA . 30422 1 168 . 1 1 27 27 CYS HB2 H 1 3.243 . . . . . . . A 27 CYS HB2 . 30422 1 169 . 1 1 27 27 CYS HB3 H 1 3.127 . . . . . . . A 27 CYS HB3 . 30422 1 170 . 1 1 27 27 CYS N N 15 127.853 . . . . . . . A 27 CYS N . 30422 1 171 . 1 1 28 28 PRO HA H 1 4.739 . . . . . . . A 28 PRO HA . 30422 1 172 . 1 1 28 28 PRO HB2 H 1 2.469 . . . . . . . A 28 PRO HB2 . 30422 1 173 . 1 1 28 28 PRO HB3 H 1 2.136 . . . . . . . A 28 PRO HB3 . 30422 1 174 . 1 1 28 28 PRO HG2 H 1 1.952 . . . . . . . A 28 PRO HG2 . 30422 1 175 . 1 1 28 28 PRO HG3 H 1 1.980 . . . . . . . A 28 PRO HG3 . 30422 1 176 . 1 1 28 28 PRO HD2 H 1 3.904 . . . . . . . A 28 PRO HD2 . 30422 1 177 . 1 1 28 28 PRO HD3 H 1 3.802 . . . . . . . A 28 PRO HD3 . 30422 1 178 . 1 1 29 29 SER H H 1 8.285 . . . . . . . A 29 SER H . 30422 1 179 . 1 1 29 29 SER HA H 1 4.894 . . . . . . . A 29 SER HA . 30422 1 180 . 1 1 29 29 SER HB2 H 1 3.778 . . . . . . . A 29 SER HB2 . 30422 1 181 . 1 1 29 29 SER HB3 H 1 3.777 . . . . . . . A 29 SER HB3 . 30422 1 182 . 1 1 29 29 SER N N 15 118.509 . . . . . . . A 29 SER N . 30422 1 183 . 1 1 30 30 PRO HA H 1 4.207 . . . . . . . A 30 PRO HA . 30422 1 184 . 1 1 30 30 PRO HB2 H 1 2.137 . . . . . . . A 30 PRO HB2 . 30422 1 185 . 1 1 30 30 PRO HB3 H 1 2.136 . . . . . . . A 30 PRO HB3 . 30422 1 186 . 1 1 30 30 PRO HG2 H 1 1.942 . . . . . . . A 30 PRO HG2 . 30422 1 187 . 1 1 30 30 PRO HG3 H 1 1.942 . . . . . . . A 30 PRO HG3 . 30422 1 188 . 1 1 30 30 PRO HD2 H 1 3.842 . . . . . . . A 30 PRO HD2 . 30422 1 189 . 1 1 30 30 PRO HD3 H 1 3.827 . . . . . . . A 30 PRO HD3 . 30422 1 190 . 1 1 31 31 LYS H H 1 8.939 . . . . . . . A 31 LYS H . 30422 1 191 . 1 1 31 31 LYS HA H 1 3.956 . . . . . . . A 31 LYS HA . 30422 1 192 . 1 1 31 31 LYS HB2 H 1 1.949 . . . . . . . A 31 LYS HB2 . 30422 1 193 . 1 1 31 31 LYS HB3 H 1 1.788 . . . . . . . A 31 LYS HB3 . 30422 1 194 . 1 1 31 31 LYS HG2 H 1 1.416 . . . . . . . A 31 LYS HG2 . 30422 1 195 . 1 1 31 31 LYS HG3 H 1 1.422 . . . . . . . A 31 LYS HG3 . 30422 1 196 . 1 1 31 31 LYS HD2 H 1 1.729 . . . . . . . A 31 LYS HD2 . 30422 1 197 . 1 1 31 31 LYS HD3 H 1 1.773 . . . . . . . A 31 LYS HD3 . 30422 1 198 . 1 1 31 31 LYS HE2 H 1 3.042 . . . . . . . A 31 LYS HE2 . 30422 1 199 . 1 1 31 31 LYS HE3 H 1 3.062 . . . . . . . A 31 LYS HE3 . 30422 1 200 . 1 1 31 31 LYS N N 15 123.181 . . . . . . . A 31 LYS N . 30422 1 201 . 1 1 32 32 ALA H H 1 8.294 . . . . . . . A 32 ALA H . 30422 1 202 . 1 1 32 32 ALA HA H 1 4.183 . . . . . . . A 32 ALA HA . 30422 1 203 . 1 1 32 32 ALA HB1 H 1 1.310 . . . . . . . A 32 ALA HB1 . 30422 1 204 . 1 1 32 32 ALA HB2 H 1 1.310 . . . . . . . A 32 ALA HB2 . 30422 1 205 . 1 1 32 32 ALA HB3 H 1 1.310 . . . . . . . A 32 ALA HB3 . 30422 1 206 . 1 1 32 32 ALA N N 15 118.713 . . . . . . . A 32 ALA N . 30422 1 207 . 1 1 33 33 VAL H H 1 8.838 . . . . . . . A 33 VAL H . 30422 1 208 . 1 1 33 33 VAL HA H 1 4.077 . . . . . . . A 33 VAL HA . 30422 1 209 . 1 1 33 33 VAL HB H 1 1.810 . . . . . . . A 33 VAL HB . 30422 1 210 . 1 1 33 33 VAL HG11 H 1 0.960 . . . . . . . A 33 VAL HG11 . 30422 1 211 . 1 1 33 33 VAL HG12 H 1 0.960 . . . . . . . A 33 VAL HG12 . 30422 1 212 . 1 1 33 33 VAL HG13 H 1 0.960 . . . . . . . A 33 VAL HG13 . 30422 1 213 . 1 1 33 33 VAL HG21 H 1 1.107 . . . . . . . A 33 VAL HG21 . 30422 1 214 . 1 1 33 33 VAL HG22 H 1 1.107 . . . . . . . A 33 VAL HG22 . 30422 1 215 . 1 1 33 33 VAL HG23 H 1 1.107 . . . . . . . A 33 VAL HG23 . 30422 1 216 . 1 1 33 33 VAL N N 15 119.119 . . . . . . . A 33 VAL N . 30422 1 217 . 1 1 34 34 CYS H H 1 8.808 . . . . . . . A 34 CYS H . 30422 1 218 . 1 1 34 34 CYS HA H 1 4.652 . . . . . . . A 34 CYS HA . 30422 1 219 . 1 1 34 34 CYS HB2 H 1 3.558 . . . . . . . A 34 CYS HB2 . 30422 1 220 . 1 1 34 34 CYS HB3 H 1 2.891 . . . . . . . A 34 CYS HB3 . 30422 1 221 . 1 1 34 34 CYS N N 15 126.431 . . . . . . . A 34 CYS N . 30422 1 222 . 1 1 35 35 CYS H H 1 8.072 . . . . . . . A 35 CYS H . 30422 1 223 . 1 1 35 35 CYS HA H 1 5.029 . . . . . . . A 35 CYS HA . 30422 1 224 . 1 1 35 35 CYS HB2 H 1 3.503 . . . . . . . A 35 CYS HB2 . 30422 1 225 . 1 1 35 35 CYS HB3 H 1 2.947 . . . . . . . A 35 CYS HB3 . 30422 1 226 . 1 1 35 35 CYS N N 15 122.572 . . . . . . . A 35 CYS N . 30422 1 227 . 1 1 36 36 ASP H H 1 9.171 . . . . . . . A 36 ASP H . 30422 1 228 . 1 1 36 36 ASP HA H 1 4.391 . . . . . . . A 36 ASP HA . 30422 1 229 . 1 1 36 36 ASP HB2 H 1 2.778 . . . . . . . A 36 ASP HB2 . 30422 1 230 . 1 1 36 36 ASP HB3 H 1 2.774 . . . . . . . A 36 ASP HB3 . 30422 1 231 . 1 1 36 36 ASP N N 15 122.369 . . . . . . . A 36 ASP N . 30422 1 232 . 1 1 37 37 ASP H H 1 7.536 . . . . . . . A 37 ASP H . 30422 1 233 . 1 1 37 37 ASP HA H 1 4.358 . . . . . . . A 37 ASP HA . 30422 1 234 . 1 1 37 37 ASP HB2 H 1 3.059 . . . . . . . A 37 ASP HB2 . 30422 1 235 . 1 1 37 37 ASP HB3 H 1 2.789 . . . . . . . A 37 ASP HB3 . 30422 1 236 . 1 1 37 37 ASP N N 15 116.072 . . . . . . . A 37 ASP N . 30422 1 237 . 1 1 38 38 MET H H 1 8.139 . . . . . . . A 38 MET H . 30422 1 238 . 1 1 38 38 MET HA H 1 4.121 . . . . . . . A 38 MET HA . 30422 1 239 . 1 1 38 38 MET HB2 H 1 2.270 . . . . . . . A 38 MET HB2 . 30422 1 240 . 1 1 38 38 MET HB3 H 1 2.049 . . . . . . . A 38 MET HB3 . 30422 1 241 . 1 1 38 38 MET HG2 H 1 2.460 . . . . . . . A 38 MET HG2 . 30422 1 242 . 1 1 38 38 MET HG3 H 1 2.446 . . . . . . . A 38 MET HG3 . 30422 1 243 . 1 1 38 38 MET N N 15 112.416 . . . . . . . A 38 MET N . 30422 1 244 . 1 1 39 39 GLN H H 1 8.409 . . . . . . . A 39 GLN H . 30422 1 245 . 1 1 39 39 GLN HA H 1 4.384 . . . . . . . A 39 GLN HA . 30422 1 246 . 1 1 39 39 GLN HB2 H 1 1.721 . . . . . . . A 39 GLN HB2 . 30422 1 247 . 1 1 39 39 GLN HB3 H 1 1.554 . . . . . . . A 39 GLN HB3 . 30422 1 248 . 1 1 39 39 GLN HG2 H 1 2.216 . . . . . . . A 39 GLN HG2 . 30422 1 249 . 1 1 39 39 GLN HG3 H 1 2.045 . . . . . . . A 39 GLN HG3 . 30422 1 250 . 1 1 39 39 GLN HE21 H 1 6.759 . . . . . . . A 39 GLN HE21 . 30422 1 251 . 1 1 39 39 GLN HE22 H 1 7.340 . . . . . . . A 39 GLN HE22 . 30422 1 252 . 1 1 39 39 GLN N N 15 114.244 . . . . . . . A 39 GLN N . 30422 1 253 . 1 1 39 39 GLN NE2 N 15 110.994 . . . . . . . A 39 GLN NE2 . 30422 1 254 . 1 1 40 40 HIS H H 1 8.515 . . . . . . . A 40 HIS H . 30422 1 255 . 1 1 40 40 HIS HA H 1 5.013 . . . . . . . A 40 HIS HA . 30422 1 256 . 1 1 40 40 HIS HB2 H 1 3.550 . . . . . . . A 40 HIS HB2 . 30422 1 257 . 1 1 40 40 HIS HB3 H 1 3.092 . . . . . . . A 40 HIS HB3 . 30422 1 258 . 1 1 40 40 HIS HD2 H 1 7.457 . . . . . . . A 40 HIS HD2 . 30422 1 259 . 1 1 40 40 HIS N N 15 115.666 . . . . . . . A 40 HIS N . 30422 1 260 . 1 1 41 41 CYS H H 1 8.812 . . . . . . . A 41 CYS H . 30422 1 261 . 1 1 41 41 CYS HA H 1 5.600 . . . . . . . A 41 CYS HA . 30422 1 262 . 1 1 41 41 CYS HB2 H 1 3.965 . . . . . . . A 41 CYS HB2 . 30422 1 263 . 1 1 41 41 CYS HB3 H 1 3.075 . . . . . . . A 41 CYS HB3 . 30422 1 264 . 1 1 41 41 CYS N N 15 117.291 . . . . . . . A 41 CYS N . 30422 1 265 . 1 1 42 42 CYS H H 1 9.422 . . . . . . . A 42 CYS H . 30422 1 266 . 1 1 42 42 CYS HA H 1 5.503 . . . . . . . A 42 CYS HA . 30422 1 267 . 1 1 42 42 CYS HB2 H 1 2.878 . . . . . . . A 42 CYS HB2 . 30422 1 268 . 1 1 42 42 CYS HB3 H 1 2.303 . . . . . . . A 42 CYS HB3 . 30422 1 269 . 1 1 42 42 CYS N N 15 119.322 . . . . . . . A 42 CYS N . 30422 1 270 . 1 1 43 43 PRO HA H 1 4.405 . . . . . . . A 43 PRO HA . 30422 1 271 . 1 1 43 43 PRO HB2 H 1 2.322 . . . . . . . A 43 PRO HB2 . 30422 1 272 . 1 1 43 43 PRO HB3 H 1 1.829 . . . . . . . A 43 PRO HB3 . 30422 1 273 . 1 1 43 43 PRO HG2 H 1 1.770 . . . . . . . A 43 PRO HG2 . 30422 1 274 . 1 1 43 43 PRO HG3 H 1 1.584 . . . . . . . A 43 PRO HG3 . 30422 1 275 . 1 1 43 43 PRO HD2 H 1 3.851 . . . . . . . A 43 PRO HD2 . 30422 1 276 . 1 1 43 43 PRO HD3 H 1 2.878 . . . . . . . A 43 PRO HD3 . 30422 1 277 . 1 1 44 44 ALA H H 1 8.502 . . . . . . . A 44 ALA H . 30422 1 278 . 1 1 44 44 ALA HA H 1 4.153 . . . . . . . A 44 ALA HA . 30422 1 279 . 1 1 44 44 ALA HB1 H 1 1.456 . . . . . . . A 44 ALA HB1 . 30422 1 280 . 1 1 44 44 ALA HB2 H 1 1.456 . . . . . . . A 44 ALA HB2 . 30422 1 281 . 1 1 44 44 ALA HB3 H 1 1.456 . . . . . . . A 44 ALA HB3 . 30422 1 282 . 1 1 44 44 ALA N N 15 120.134 . . . . . . . A 44 ALA N . 30422 1 283 . 1 1 45 45 GLY H H 1 8.700 . . . . . . . A 45 GLY H . 30422 1 284 . 1 1 45 45 GLY HA2 H 1 4.284 . . . . . . . A 45 GLY HA2 . 30422 1 285 . 1 1 45 45 GLY HA3 H 1 3.610 . . . . . . . A 45 GLY HA3 . 30422 1 286 . 1 1 45 45 GLY N N 15 109.369 . . . . . . . A 45 GLY N . 30422 1 287 . 1 1 46 46 TYR H H 1 8.211 . . . . . . . A 46 TYR H . 30422 1 288 . 1 1 46 46 TYR HA H 1 4.780 . . . . . . . A 46 TYR HA . 30422 1 289 . 1 1 46 46 TYR HB2 H 1 3.326 . . . . . . . A 46 TYR HB2 . 30422 1 290 . 1 1 46 46 TYR HB3 H 1 2.834 . . . . . . . A 46 TYR HB3 . 30422 1 291 . 1 1 46 46 TYR HD1 H 1 6.933 . . . . . . . A 46 TYR HD1 . 30422 1 292 . 1 1 46 46 TYR HE1 H 1 6.826 . . . . . . . A 46 TYR HE1 . 30422 1 293 . 1 1 46 46 TYR N N 15 120.338 . . . . . . . A 46 TYR N . 30422 1 294 . 1 1 47 47 LYS H H 1 9.250 . . . . . . . A 47 LYS H . 30422 1 295 . 1 1 47 47 LYS HA H 1 4.679 . . . . . . . A 47 LYS HA . 30422 1 296 . 1 1 47 47 LYS HB2 H 1 1.803 . . . . . . . A 47 LYS HB2 . 30422 1 297 . 1 1 47 47 LYS HB3 H 1 1.813 . . . . . . . A 47 LYS HB3 . 30422 1 298 . 1 1 47 47 LYS HG2 H 1 1.454 . . . . . . . A 47 LYS HG2 . 30422 1 299 . 1 1 47 47 LYS HG3 H 1 1.428 . . . . . . . A 47 LYS HG3 . 30422 1 300 . 1 1 47 47 LYS HD2 H 1 1.642 . . . . . . . A 47 LYS HD2 . 30422 1 301 . 1 1 47 47 LYS HD3 H 1 1.611 . . . . . . . A 47 LYS HD3 . 30422 1 302 . 1 1 47 47 LYS HE2 H 1 2.952 . . . . . . . A 47 LYS HE2 . 30422 1 303 . 1 1 47 47 LYS HE3 H 1 2.968 . . . . . . . A 47 LYS HE3 . 30422 1 304 . 1 1 47 47 LYS N N 15 117.291 . . . . . . . A 47 LYS N . 30422 1 305 . 1 1 48 48 CYS H H 1 8.718 . . . . . . . A 48 CYS H . 30422 1 306 . 1 1 48 48 CYS HA H 1 5.140 . . . . . . . A 48 CYS HA . 30422 1 307 . 1 1 48 48 CYS HB2 H 1 3.556 . . . . . . . A 48 CYS HB2 . 30422 1 308 . 1 1 48 48 CYS HB3 H 1 3.035 . . . . . . . A 48 CYS HB3 . 30422 1 309 . 1 1 48 48 CYS N N 15 119.728 . . . . . . . A 48 CYS N . 30422 1 310 . 1 1 49 49 GLY H H 1 8.839 . . . . . . . A 49 GLY H . 30422 1 311 . 1 1 49 49 GLY HA2 H 1 4.594 . . . . . . . A 49 GLY HA2 . 30422 1 312 . 1 1 49 49 GLY HA3 H 1 3.556 . . . . . . . A 49 GLY HA3 . 30422 1 313 . 1 1 49 49 GLY N N 15 113.837 . . . . . . . A 49 GLY N . 30422 1 314 . 1 1 50 50 PRO HA H 1 4.514 . . . . . . . A 50 PRO HA . 30422 1 315 . 1 1 50 50 PRO HB2 H 1 2.348 . . . . . . . A 50 PRO HB2 . 30422 1 316 . 1 1 50 50 PRO HB3 H 1 1.931 . . . . . . . A 50 PRO HB3 . 30422 1 317 . 1 1 50 50 PRO HG2 H 1 2.060 . . . . . . . A 50 PRO HG2 . 30422 1 318 . 1 1 50 50 PRO HG3 H 1 2.060 . . . . . . . A 50 PRO HG3 . 30422 1 319 . 1 1 50 50 PRO HD2 H 1 3.658 . . . . . . . A 50 PRO HD2 . 30422 1 320 . 1 1 50 50 PRO HD3 H 1 3.472 . . . . . . . A 50 PRO HD3 . 30422 1 321 . 1 1 51 51 GLY H H 1 9.104 . . . . . . . A 51 GLY H . 30422 1 322 . 1 1 51 51 GLY HA2 H 1 4.729 . . . . . . . A 51 GLY HA2 . 30422 1 323 . 1 1 51 51 GLY HA3 H 1 3.891 . . . . . . . A 51 GLY HA3 . 30422 1 324 . 1 1 51 51 GLY N N 15 112.009 . . . . . . . A 51 GLY N . 30422 1 325 . 1 1 52 52 GLY H H 1 8.283 . . . . . . . A 52 GLY H . 30422 1 326 . 1 1 52 52 GLY HA2 H 1 3.443 . . . . . . . A 52 GLY HA2 . 30422 1 327 . 1 1 52 52 GLY HA3 H 1 3.108 . . . . . . . A 52 GLY HA3 . 30422 1 328 . 1 1 52 52 GLY N N 15 106.322 . . . . . . . A 52 GLY N . 30422 1 329 . 1 1 53 53 THR H H 1 6.767 . . . . . . . A 53 THR H . 30422 1 330 . 1 1 53 53 THR HA H 1 4.367 . . . . . . . A 53 THR HA . 30422 1 331 . 1 1 53 53 THR HB H 1 4.152 . . . . . . . A 53 THR HB . 30422 1 332 . 1 1 53 53 THR HG21 H 1 1.241 . . . . . . . A 53 THR HG21 . 30422 1 333 . 1 1 53 53 THR HG22 H 1 1.241 . . . . . . . A 53 THR HG22 . 30422 1 334 . 1 1 53 53 THR HG23 H 1 1.241 . . . . . . . A 53 THR HG23 . 30422 1 335 . 1 1 53 53 THR N N 15 109.166 . . . . . . . A 53 THR N . 30422 1 336 . 1 1 54 54 CYS H H 1 8.645 . . . . . . . A 54 CYS H . 30422 1 337 . 1 1 54 54 CYS HA H 1 5.678 . . . . . . . A 54 CYS HA . 30422 1 338 . 1 1 54 54 CYS HB2 H 1 2.765 . . . . . . . A 54 CYS HB2 . 30422 1 339 . 1 1 54 54 CYS HB3 H 1 2.761 . . . . . . . A 54 CYS HB3 . 30422 1 340 . 1 1 54 54 CYS N N 15 120.744 . . . . . . . A 54 CYS N . 30422 1 341 . 1 1 55 55 ILE H H 1 9.664 . . . . . . . A 55 ILE H . 30422 1 342 . 1 1 55 55 ILE HA H 1 4.772 . . . . . . . A 55 ILE HA . 30422 1 343 . 1 1 55 55 ILE HB H 1 2.025 . . . . . . . A 55 ILE HB . 30422 1 344 . 1 1 55 55 ILE HG12 H 1 1.453 . . . . . . . A 55 ILE HG12 . 30422 1 345 . 1 1 55 55 ILE HG13 H 1 1.051 . . . . . . . A 55 ILE HG13 . 30422 1 346 . 1 1 55 55 ILE HG21 H 1 1.015 . . . . . . . A 55 ILE HG21 . 30422 1 347 . 1 1 55 55 ILE HG22 H 1 1.015 . . . . . . . A 55 ILE HG22 . 30422 1 348 . 1 1 55 55 ILE HG23 H 1 1.015 . . . . . . . A 55 ILE HG23 . 30422 1 349 . 1 1 55 55 ILE HD11 H 1 0.881 . . . . . . . A 55 ILE HD11 . 30422 1 350 . 1 1 55 55 ILE HD12 H 1 0.881 . . . . . . . A 55 ILE HD12 . 30422 1 351 . 1 1 55 55 ILE HD13 H 1 0.881 . . . . . . . A 55 ILE HD13 . 30422 1 352 . 1 1 55 55 ILE N N 15 122.978 . . . . . . . A 55 ILE N . 30422 1 353 . 1 1 56 56 SER H H 1 8.187 . . . . . . . A 56 SER H . 30422 1 354 . 1 1 56 56 SER HA H 1 4.107 . . . . . . . A 56 SER HA . 30422 1 355 . 1 1 56 56 SER HB2 H 1 3.635 . . . . . . . A 56 SER HB2 . 30422 1 356 . 1 1 56 56 SER HB3 H 1 3.436 . . . . . . . A 56 SER HB3 . 30422 1 357 . 1 1 56 56 SER N N 15 123.994 . . . . . . . A 56 SER N . 30422 1 stop_ save_