data_34381 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34381 _Entry.Title ; NMR structure of Chromogranin A (F39-D63) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-19 _Entry.Accession_date 2019-03-19 _Entry.Last_release_date 2019-03-22 _Entry.Original_release_date 2019-03-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _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' 34381 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 F. Nardelli F. . . . 34381 2 G. Quilici G. . . . 34381 3 M. Ghitti M. . . . 34381 4 F. Curnis F. . . . 34381 5 A. Gori A. . . . 34381 6 A. Berardi A. . . . 34381 7 A. Corti A. . . . 34381 8 G. Musco G. . . . 34381 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 34381 'fragment of Chromogranin A' . 34381 interactors . 34381 'ligand of alpha V beta 6' . 34381 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34381 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 133 34381 '15N chemical shifts' 30 34381 '1H chemical shifts' 200 34381 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 . . 2020-08-16 2019-03-19 update BMRB 'update entry citation' 34381 1 . . 2019-12-02 2019-03-19 original author 'original release' 34381 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6R2X . 34381 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34381 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31755501 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A stapled chromogranin A-derived peptide is a potent dual ligand for integrins alphavbeta6 and alphavbeta8 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun. (Camb.)' _Citation.Journal_name_full 'Chemical communications (Cambridge, England)' _Citation.Journal_volume 55 _Citation.Journal_issue 98 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1364-548X _Citation.Journal_CSD 0353 _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 14777 _Citation.Page_last 14780 _Citation.Year 2019 _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 Francesca Nardelli F. . . . 34381 1 2 Michela Ghitti M. . . . 34381 1 3 Giacomo Quilici G. . . . 34381 1 4 Alessandro Gori A. . . . 34381 1 5 Qingqiong Luo Q. . . . 34381 1 6 Andrea Berardi A. . . . 34381 1 7 Angelina Sacchi A. . . . 34381 1 8 Matteo Monieri M. . . . 34381 1 9 Greta Bergamaschi G. . . . 34381 1 10 Wolfgang Bermel W. . . . 34381 1 11 Fuxiang Chen F. . . . 34381 1 12 Angelo Corti A. . . . 34381 1 13 Flavio Curnis F. . . . 34381 1 14 Giovanna Musco G. . . . 34381 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34381 _Assembly.ID 1 _Assembly.Name Chromogranin-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 . . . . . . 34381 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34381 _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 ; FETLRGDERILSILRHQNLL KELQD ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3042.471 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CgA common 34381 1 'Pituitary secretory protein I' common 34381 1 SP-I common 34381 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 . PHE . 34381 1 2 . GLU . 34381 1 3 . THR . 34381 1 4 . LEU . 34381 1 5 . ARG . 34381 1 6 . GLY . 34381 1 7 . ASP . 34381 1 8 . GLU . 34381 1 9 . ARG . 34381 1 10 . ILE . 34381 1 11 . LEU . 34381 1 12 . SER . 34381 1 13 . ILE . 34381 1 14 . LEU . 34381 1 15 . ARG . 34381 1 16 . HIS . 34381 1 17 . GLN . 34381 1 18 . ASN . 34381 1 19 . LEU . 34381 1 20 . LEU . 34381 1 21 . LYS . 34381 1 22 . GLU . 34381 1 23 . LEU . 34381 1 24 . GLN . 34381 1 25 . ASP . 34381 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 . PHE 1 1 34381 1 . GLU 2 2 34381 1 . THR 3 3 34381 1 . LEU 4 4 34381 1 . ARG 5 5 34381 1 . GLY 6 6 34381 1 . ASP 7 7 34381 1 . GLU 8 8 34381 1 . ARG 9 9 34381 1 . ILE 10 10 34381 1 . LEU 11 11 34381 1 . SER 12 12 34381 1 . ILE 13 13 34381 1 . LEU 14 14 34381 1 . ARG 15 15 34381 1 . HIS 16 16 34381 1 . GLN 17 17 34381 1 . ASN 18 18 34381 1 . LEU 19 19 34381 1 . LEU 20 20 34381 1 . LYS 21 21 34381 1 . GLU 22 22 34381 1 . LEU 23 23 34381 1 . GLN 24 24 34381 1 . ASP 25 25 34381 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 34381 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CHGA . 34381 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 34381 _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 . . . . . . . . . . 34381 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34381 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] Chromogranin A, 100 mM sodium chloride, 20 mM sodium phosphate, 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 'Chromogranin A' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34381 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34381 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34381 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34381 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Chromogranin A, 100 mM sodium chloride, 20 mM sodium phosphate, 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 'Chromogranin A' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34381 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34381 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34381 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34381 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] Chromogranin A, 100 mM sodium chloride, 20 mM sodium phosphate, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Chromogranin A' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34381 3 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34381 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34381 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34381 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Chromogranin A, 100 mM sodium chloride, 20 mM sodium phosphate, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Chromogranin A' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34381 4 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34381 4 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34381 4 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 34381 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 148 . mM 34381 1 pH 6.5 . pH 34381 1 pressure 1 . bar 34381 1 temperature 280 . K 34381 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34381 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34381 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34381 1 . 'structure calculation' 34381 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34381 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34381 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34381 2 . 'peak picking' 34381 2 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 34381 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'triple-resonance TCI cryo-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance-600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34381 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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-600 . 600 . . . 34381 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 34381 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 8 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34381 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 34381 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34381 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34381 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34381 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 34381 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34381 1 2 '2D 1H-1H NOESY' . . . 34381 1 4 '2D 1H-13C HSQC' . . . 34381 1 5 '2D 1H-15N HSQC' . . . 34381 1 6 '3D HNCA' . . . 34381 1 7 '3D HNCO' . . . 34381 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 PHE HA H 1 4.278 0.005 . . . . . . A 1 PHE HA . 34381 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.238 0.023 . . . . . . A 1 PHE HB2 . 34381 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.167 0.034 . . . . . . A 1 PHE HB3 . 34381 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.262 0.014 . . . . . . A 1 PHE HD1 . 34381 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.262 0.014 . . . . . . A 1 PHE HD2 . 34381 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.379 0.004 . . . . . . A 1 PHE HE1 . 34381 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.379 0.004 . . . . . . A 1 PHE HE2 . 34381 1 8 . 1 . 1 1 1 PHE HZ H 1 7.383 0.000 . . . . . . A 1 PHE HZ . 34381 1 9 . 1 . 1 1 1 PHE C C 13 172.201 0.000 . . . . . . A 1 PHE C . 34381 1 10 . 1 . 1 1 1 PHE CA C 13 57.191 0.051 . . . . . . A 1 PHE CA . 34381 1 11 . 1 . 1 1 1 PHE CB C 13 39.880 0.065 . . . . . . A 1 PHE CB . 34381 1 12 . 1 . 1 1 1 PHE CG C 13 136.367 0.100 . . . . . . A 1 PHE CG . 34381 1 13 . 1 . 1 1 1 PHE CD1 C 13 132.096 0.000 . . . . . . A 1 PHE CD1 . 34381 1 14 . 1 . 1 1 1 PHE CD2 C 13 132.096 0.000 . . . . . . A 1 PHE CD2 . 34381 1 15 . 1 . 1 1 1 PHE CE1 C 13 130.751 0.044 . . . . . . A 1 PHE CE1 . 34381 1 16 . 1 . 1 1 1 PHE CE2 C 13 130.751 0.044 . . . . . . A 1 PHE CE2 . 34381 1 17 . 1 . 1 1 1 PHE CZ C 13 132.104 0.061 . . . . . . A 1 PHE CZ . 34381 1 18 . 1 . 1 2 2 GLU H H 1 8.755 0.005 . . . . . . A 2 GLU H . 34381 1 19 . 1 . 1 2 2 GLU HA H 1 4.429 0.015 . . . . . . A 2 GLU HA . 34381 1 20 . 1 . 1 2 2 GLU HB2 H 1 1.893 0.003 . . . . . . A 2 GLU HB2 . 34381 1 21 . 1 . 1 2 2 GLU HB3 H 1 2.029 0.003 . . . . . . A 2 GLU HB3 . 34381 1 22 . 1 . 1 2 2 GLU HG2 H 1 2.244 0.015 . . . . . . A 2 GLU HG2 . 34381 1 23 . 1 . 1 2 2 GLU HG3 H 1 2.236 0.010 . . . . . . A 2 GLU HG3 . 34381 1 24 . 1 . 1 2 2 GLU C C 13 175.759 0.000 . . . . . . A 2 GLU C . 34381 1 25 . 1 . 1 2 2 GLU CA C 13 56.041 0.051 . . . . . . A 2 GLU CA . 34381 1 26 . 1 . 1 2 2 GLU CB C 13 30.953 0.082 . . . . . . A 2 GLU CB . 34381 1 27 . 1 . 1 2 2 GLU CG C 13 36.355 0.075 . . . . . . A 2 GLU CG . 34381 1 28 . 1 . 1 2 2 GLU CD C 13 184.150 0.000 . . . . . . A 2 GLU CD . 34381 1 29 . 1 . 1 2 2 GLU N N 15 124.349 0.008 . . . . . . A 2 GLU N . 34381 1 30 . 1 . 1 3 3 THR H H 1 8.511 0.003 . . . . . . A 3 THR H . 34381 1 31 . 1 . 1 3 3 THR HA H 1 4.284 0.003 . . . . . . A 3 THR HA . 34381 1 32 . 1 . 1 3 3 THR HB H 1 4.146 0.007 . . . . . . A 3 THR HB . 34381 1 33 . 1 . 1 3 3 THR HG21 H 1 1.230 0.004 . . . . . . A 3 THR HG21 . 34381 1 34 . 1 . 1 3 3 THR HG22 H 1 1.230 0.004 . . . . . . A 3 THR HG22 . 34381 1 35 . 1 . 1 3 3 THR HG23 H 1 1.230 0.004 . . . . . . A 3 THR HG23 . 34381 1 36 . 1 . 1 3 3 THR C C 13 174.431 0.000 . . . . . . A 3 THR C . 34381 1 37 . 1 . 1 3 3 THR CA C 13 62.217 0.051 . . . . . . A 3 THR CA . 34381 1 38 . 1 . 1 3 3 THR CB C 13 69.982 0.052 . . . . . . A 3 THR CB . 34381 1 39 . 1 . 1 3 3 THR CG2 C 13 21.835 0.087 . . . . . . A 3 THR CG2 . 34381 1 40 . 1 . 1 3 3 THR N N 15 118.365 0.031 . . . . . . A 3 THR N . 34381 1 41 . 1 . 1 4 4 LEU H H 1 8.579 0.002 . . . . . . A 4 LEU H . 34381 1 42 . 1 . 1 4 4 LEU HA H 1 4.382 0.029 . . . . . . A 4 LEU HA . 34381 1 43 . 1 . 1 4 4 LEU HB2 H 1 1.552 0.028 . . . . . . A 4 LEU HB2 . 34381 1 44 . 1 . 1 4 4 LEU HB3 H 1 1.657 0.005 . . . . . . A 4 LEU HB3 . 34381 1 45 . 1 . 1 4 4 LEU HG H 1 1.655 0.004 . . . . . . A 4 LEU HG . 34381 1 46 . 1 . 1 4 4 LEU HD11 H 1 0.881 0.011 . . . . . . A 4 LEU HD11 . 34381 1 47 . 1 . 1 4 4 LEU HD12 H 1 0.881 0.011 . . . . . . A 4 LEU HD12 . 34381 1 48 . 1 . 1 4 4 LEU HD13 H 1 0.881 0.011 . . . . . . A 4 LEU HD13 . 34381 1 49 . 1 . 1 4 4 LEU HD21 H 1 0.893 0.019 . . . . . . A 4 LEU HD21 . 34381 1 50 . 1 . 1 4 4 LEU HD22 H 1 0.893 0.019 . . . . . . A 4 LEU HD22 . 34381 1 51 . 1 . 1 4 4 LEU HD23 H 1 0.893 0.019 . . . . . . A 4 LEU HD23 . 34381 1 52 . 1 . 1 4 4 LEU C C 13 177.347 0.000 . . . . . . A 4 LEU C . 34381 1 53 . 1 . 1 4 4 LEU CA C 13 55.187 0.022 . . . . . . A 4 LEU CA . 34381 1 54 . 1 . 1 4 4 LEU CB C 13 42.219 0.004 . . . . . . A 4 LEU CB . 34381 1 55 . 1 . 1 4 4 LEU CG C 13 27.122 0.000 . . . . . . A 4 LEU CG . 34381 1 56 . 1 . 1 4 4 LEU CD1 C 13 23.441 0.000 . . . . . . A 4 LEU CD1 . 34381 1 57 . 1 . 1 4 4 LEU CD2 C 13 24.928 0.000 . . . . . . A 4 LEU CD2 . 34381 1 58 . 1 . 1 4 4 LEU N N 15 126.536 0.021 . . . . . . A 4 LEU N . 34381 1 59 . 1 . 1 5 5 ARG H H 1 8.798 0.002 . . . . . . A 5 ARG H . 34381 1 60 . 1 . 1 5 5 ARG HA H 1 4.358 0.007 . . . . . . A 5 ARG HA . 34381 1 61 . 1 . 1 5 5 ARG HB2 H 1 1.821 0.032 . . . . . . A 5 ARG HB2 . 34381 1 62 . 1 . 1 5 5 ARG HB3 H 1 1.877 0.016 . . . . . . A 5 ARG HB3 . 34381 1 63 . 1 . 1 5 5 ARG HG2 H 1 1.642 0.015 . . . . . . A 5 ARG HG2 . 34381 1 64 . 1 . 1 5 5 ARG HG3 H 1 1.657 0.006 . . . . . . A 5 ARG HG3 . 34381 1 65 . 1 . 1 5 5 ARG HD2 H 1 3.207 0.003 . . . . . . A 5 ARG HD2 . 34381 1 66 . 1 . 1 5 5 ARG HD3 H 1 3.207 0.003 . . . . . . A 5 ARG HD3 . 34381 1 67 . 1 . 1 5 5 ARG HE H 1 7.421 0.001 . . . . . . A 5 ARG HE . 34381 1 68 . 1 . 1 5 5 ARG C C 13 177.109 0.000 . . . . . . A 5 ARG C . 34381 1 69 . 1 . 1 5 5 ARG CA C 13 56.340 0.056 . . . . . . A 5 ARG CA . 34381 1 70 . 1 . 1 5 5 ARG CB C 13 31.177 0.106 . . . . . . A 5 ARG CB . 34381 1 71 . 1 . 1 5 5 ARG CG C 13 27.075 0.005 . . . . . . A 5 ARG CG . 34381 1 72 . 1 . 1 5 5 ARG CD C 13 43.328 0.000 . . . . . . A 5 ARG CD . 34381 1 73 . 1 . 1 5 5 ARG CZ C 13 159.567 0.000 . . . . . . A 5 ARG CZ . 34381 1 74 . 1 . 1 5 5 ARG N N 15 123.417 0.006 . . . . . . A 5 ARG N . 34381 1 75 . 1 . 1 5 5 ARG NE N 15 85.159 0.013 . . . . . . A 5 ARG NE . 34381 1 76 . 1 . 1 6 6 GLY H H 1 8.663 0.002 . . . . . . A 6 GLY H . 34381 1 77 . 1 . 1 6 6 GLY HA2 H 1 3.956 0.010 . . . . . . A 6 GLY HA2 . 34381 1 78 . 1 . 1 6 6 GLY HA3 H 1 3.958 0.008 . . . . . . A 6 GLY HA3 . 34381 1 79 . 1 . 1 6 6 GLY C C 13 174.136 0.000 . . . . . . A 6 GLY C . 34381 1 80 . 1 . 1 6 6 GLY CA C 13 45.784 0.128 . . . . . . A 6 GLY CA . 34381 1 81 . 1 . 1 6 6 GLY N N 15 110.747 0.013 . . . . . . A 6 GLY N . 34381 1 82 . 1 . 1 7 7 ASP H H 1 8.389 0.007 . . . . . . A 7 ASP H . 34381 1 83 . 1 . 1 7 7 ASP HA H 1 4.591 0.006 . . . . . . A 7 ASP HA . 34381 1 84 . 1 . 1 7 7 ASP HB2 H 1 2.713 0.013 . . . . . . A 7 ASP HB2 . 34381 1 85 . 1 . 1 7 7 ASP HB3 H 1 2.713 0.013 . . . . . . A 7 ASP HB3 . 34381 1 86 . 1 . 1 7 7 ASP C C 13 176.939 0.000 . . . . . . A 7 ASP C . 34381 1 87 . 1 . 1 7 7 ASP CA C 13 54.495 0.024 . . . . . . A 7 ASP CA . 34381 1 88 . 1 . 1 7 7 ASP CB C 13 41.108 0.045 . . . . . . A 7 ASP CB . 34381 1 89 . 1 . 1 7 7 ASP CG C 13 180.078 0.000 . . . . . . A 7 ASP CG . 34381 1 90 . 1 . 1 7 7 ASP N N 15 121.557 0.019 . . . . . . A 7 ASP N . 34381 1 91 . 1 . 1 8 8 GLU H H 1 8.663 0.002 . . . . . . A 8 GLU H . 34381 1 92 . 1 . 1 8 8 GLU HA H 1 4.162 0.022 . . . . . . A 8 GLU HA . 34381 1 93 . 1 . 1 8 8 GLU HB2 H 1 2.066 0.009 . . . . . . A 8 GLU HB2 . 34381 1 94 . 1 . 1 8 8 GLU HB3 H 1 2.063 0.006 . . . . . . A 8 GLU HB3 . 34381 1 95 . 1 . 1 8 8 GLU HG2 H 1 2.334 0.010 . . . . . . A 8 GLU HG2 . 34381 1 96 . 1 . 1 8 8 GLU HG3 H 1 2.335 0.009 . . . . . . A 8 GLU HG3 . 34381 1 97 . 1 . 1 8 8 GLU C C 13 177.628 0.000 . . . . . . A 8 GLU C . 34381 1 98 . 1 . 1 8 8 GLU CA C 13 58.239 0.057 . . . . . . A 8 GLU CA . 34381 1 99 . 1 . 1 8 8 GLU CB C 13 29.805 0.000 . . . . . . A 8 GLU CB . 34381 1 100 . 1 . 1 8 8 GLU CG C 13 36.635 0.065 . . . . . . A 8 GLU CG . 34381 1 101 . 1 . 1 8 8 GLU CD C 13 183.986 0.000 . . . . . . A 8 GLU CD . 34381 1 102 . 1 . 1 8 8 GLU N N 15 122.974 0.050 . . . . . . A 8 GLU N . 34381 1 103 . 1 . 1 9 9 ARG H H 1 8.349 0.003 . . . . . . A 9 ARG H . 34381 1 104 . 1 . 1 9 9 ARG HA H 1 4.206 0.020 . . . . . . A 9 ARG HA . 34381 1 105 . 1 . 1 9 9 ARG HB2 H 1 1.834 0.020 . . . . . . A 9 ARG HB2 . 34381 1 106 . 1 . 1 9 9 ARG HB3 H 1 1.868 0.008 . . . . . . A 9 ARG HB3 . 34381 1 107 . 1 . 1 9 9 ARG HG2 H 1 1.601 0.012 . . . . . . A 9 ARG HG2 . 34381 1 108 . 1 . 1 9 9 ARG HG3 H 1 1.670 0.010 . . . . . . A 9 ARG HG3 . 34381 1 109 . 1 . 1 9 9 ARG HD2 H 1 3.214 0.004 . . . . . . A 9 ARG HD2 . 34381 1 110 . 1 . 1 9 9 ARG HD3 H 1 3.214 0.004 . . . . . . A 9 ARG HD3 . 34381 1 111 . 1 . 1 9 9 ARG HE H 1 7.447 0.003 . . . . . . A 9 ARG HE . 34381 1 112 . 1 . 1 9 9 ARG C C 13 177.456 0.000 . . . . . . A 9 ARG C . 34381 1 113 . 1 . 1 9 9 ARG CA C 13 57.671 0.001 . . . . . . A 9 ARG CA . 34381 1 114 . 1 . 1 9 9 ARG CB C 13 30.487 0.002 . . . . . . A 9 ARG CB . 34381 1 115 . 1 . 1 9 9 ARG CG C 13 27.144 0.023 . . . . . . A 9 ARG CG . 34381 1 116 . 1 . 1 9 9 ARG CD C 13 43.328 0.000 . . . . . . A 9 ARG CD . 34381 1 117 . 1 . 1 9 9 ARG CZ C 13 159.558 0.000 . . . . . . A 9 ARG CZ . 34381 1 118 . 1 . 1 9 9 ARG N N 15 121.822 0.013 . . . . . . A 9 ARG N . 34381 1 119 . 1 . 1 9 9 ARG NE N 15 84.995 0.004 . . . . . . A 9 ARG NE . 34381 1 120 . 1 . 1 10 10 ILE H H 1 7.972 0.005 . . . . . . A 10 ILE H . 34381 1 121 . 1 . 1 10 10 ILE HA H 1 4.001 0.007 . . . . . . A 10 ILE HA . 34381 1 122 . 1 . 1 10 10 ILE HB H 1 1.934 0.008 . . . . . . A 10 ILE HB . 34381 1 123 . 1 . 1 10 10 ILE HG12 H 1 1.246 0.007 . . . . . . A 10 ILE HG12 . 34381 1 124 . 1 . 1 10 10 ILE HG13 H 1 1.528 0.004 . . . . . . A 10 ILE HG13 . 34381 1 125 . 1 . 1 10 10 ILE HG21 H 1 0.903 0.012 . . . . . . A 10 ILE HG21 . 34381 1 126 . 1 . 1 10 10 ILE HG22 H 1 0.903 0.012 . . . . . . A 10 ILE HG22 . 34381 1 127 . 1 . 1 10 10 ILE HG23 H 1 0.903 0.012 . . . . . . A 10 ILE HG23 . 34381 1 128 . 1 . 1 10 10 ILE HD11 H 1 0.890 0.011 . . . . . . A 10 ILE HD11 . 34381 1 129 . 1 . 1 10 10 ILE HD12 H 1 0.890 0.011 . . . . . . A 10 ILE HD12 . 34381 1 130 . 1 . 1 10 10 ILE HD13 H 1 0.890 0.011 . . . . . . A 10 ILE HD13 . 34381 1 131 . 1 . 1 10 10 ILE C C 13 177.303 0.000 . . . . . . A 10 ILE C . 34381 1 132 . 1 . 1 10 10 ILE CA C 13 62.357 0.039 . . . . . . A 10 ILE CA . 34381 1 133 . 1 . 1 10 10 ILE CB C 13 38.251 0.070 . . . . . . A 10 ILE CB . 34381 1 134 . 1 . 1 10 10 ILE CG1 C 13 27.872 0.055 . . . . . . A 10 ILE CG1 . 34381 1 135 . 1 . 1 10 10 ILE CG2 C 13 17.437 0.000 . . . . . . A 10 ILE CG2 . 34381 1 136 . 1 . 1 10 10 ILE CD1 C 13 13.316 0.000 . . . . . . A 10 ILE CD1 . 34381 1 137 . 1 . 1 10 10 ILE N N 15 121.462 0.007 . . . . . . A 10 ILE N . 34381 1 138 . 1 . 1 11 11 LEU H H 1 8.281 0.002 . . . . . . A 11 LEU H . 34381 1 139 . 1 . 1 11 11 LEU HA H 1 4.222 0.012 . . . . . . A 11 LEU HA . 34381 1 140 . 1 . 1 11 11 LEU HB2 H 1 1.550 0.007 . . . . . . A 11 LEU HB2 . 34381 1 141 . 1 . 1 11 11 LEU HB3 H 1 1.702 0.010 . . . . . . A 11 LEU HB3 . 34381 1 142 . 1 . 1 11 11 LEU HG H 1 1.700 0.010 . . . . . . A 11 LEU HG . 34381 1 143 . 1 . 1 11 11 LEU HD11 H 1 0.896 0.014 . . . . . . A 11 LEU HD11 . 34381 1 144 . 1 . 1 11 11 LEU HD12 H 1 0.896 0.014 . . . . . . A 11 LEU HD12 . 34381 1 145 . 1 . 1 11 11 LEU HD13 H 1 0.896 0.014 . . . . . . A 11 LEU HD13 . 34381 1 146 . 1 . 1 11 11 LEU HD21 H 1 0.900 0.007 . . . . . . A 11 LEU HD21 . 34381 1 147 . 1 . 1 11 11 LEU HD22 H 1 0.900 0.007 . . . . . . A 11 LEU HD22 . 34381 1 148 . 1 . 1 11 11 LEU HD23 H 1 0.900 0.007 . . . . . . A 11 LEU HD23 . 34381 1 149 . 1 . 1 11 11 LEU C C 13 178.519 0.000 . . . . . . A 11 LEU C . 34381 1 150 . 1 . 1 11 11 LEU CA C 13 56.527 0.008 . . . . . . A 11 LEU CA . 34381 1 151 . 1 . 1 11 11 LEU CB C 13 42.048 0.044 . . . . . . A 11 LEU CB . 34381 1 152 . 1 . 1 11 11 LEU CG C 13 27.919 0.000 . . . . . . A 11 LEU CG . 34381 1 153 . 1 . 1 11 11 LEU CD1 C 13 23.441 0.000 . . . . . . A 11 LEU CD1 . 34381 1 154 . 1 . 1 11 11 LEU CD2 C 13 24.928 0.000 . . . . . . A 11 LEU CD2 . 34381 1 155 . 1 . 1 11 11 LEU N N 15 124.216 0.018 . . . . . . A 11 LEU N . 34381 1 156 . 1 . 1 12 12 SER H H 1 8.229 0.002 . . . . . . A 12 SER H . 34381 1 157 . 1 . 1 12 12 SER HA H 1 4.302 0.018 . . . . . . A 12 SER HA . 34381 1 158 . 1 . 1 12 12 SER HB2 H 1 3.937 0.010 . . . . . . A 12 SER HB2 . 34381 1 159 . 1 . 1 12 12 SER HB3 H 1 3.939 0.012 . . . . . . A 12 SER HB3 . 34381 1 160 . 1 . 1 12 12 SER C C 13 176.037 0.000 . . . . . . A 12 SER C . 34381 1 161 . 1 . 1 12 12 SER CA C 13 60.029 0.057 . . . . . . A 12 SER CA . 34381 1 162 . 1 . 1 12 12 SER CB C 13 63.382 0.048 . . . . . . A 12 SER CB . 34381 1 163 . 1 . 1 12 12 SER N N 15 116.413 0.021 . . . . . . A 12 SER N . 34381 1 164 . 1 . 1 13 13 ILE H H 1 7.998 0.009 . . . . . . A 13 ILE H . 34381 1 165 . 1 . 1 13 13 ILE HA H 1 4.011 0.008 . . . . . . A 13 ILE HA . 34381 1 166 . 1 . 1 13 13 ILE HB H 1 1.944 0.005 . . . . . . A 13 ILE HB . 34381 1 167 . 1 . 1 13 13 ILE HG12 H 1 1.173 0.005 . . . . . . A 13 ILE HG12 . 34381 1 168 . 1 . 1 13 13 ILE HG13 H 1 1.597 0.010 . . . . . . A 13 ILE HG13 . 34381 1 169 . 1 . 1 13 13 ILE HG21 H 1 0.906 0.006 . . . . . . A 13 ILE HG21 . 34381 1 170 . 1 . 1 13 13 ILE HG22 H 1 0.906 0.006 . . . . . . A 13 ILE HG22 . 34381 1 171 . 1 . 1 13 13 ILE HG23 H 1 0.906 0.006 . . . . . . A 13 ILE HG23 . 34381 1 172 . 1 . 1 13 13 ILE HD11 H 1 0.898 0.016 . . . . . . A 13 ILE HD11 . 34381 1 173 . 1 . 1 13 13 ILE HD12 H 1 0.898 0.016 . . . . . . A 13 ILE HD12 . 34381 1 174 . 1 . 1 13 13 ILE HD13 H 1 0.898 0.016 . . . . . . A 13 ILE HD13 . 34381 1 175 . 1 . 1 13 13 ILE C C 13 177.541 0.000 . . . . . . A 13 ILE C . 34381 1 176 . 1 . 1 13 13 ILE CA C 13 63.272 0.091 . . . . . . A 13 ILE CA . 34381 1 177 . 1 . 1 13 13 ILE CB C 13 38.569 0.103 . . . . . . A 13 ILE CB . 34381 1 178 . 1 . 1 13 13 ILE CG1 C 13 28.169 0.019 . . . . . . A 13 ILE CG1 . 34381 1 179 . 1 . 1 13 13 ILE CG2 C 13 17.427 0.000 . . . . . . A 13 ILE CG2 . 34381 1 180 . 1 . 1 13 13 ILE CD1 C 13 12.626 0.000 . . . . . . A 13 ILE CD1 . 34381 1 181 . 1 . 1 13 13 ILE N N 15 123.779 0.017 . . . . . . A 13 ILE N . 34381 1 182 . 1 . 1 14 14 LEU H H 1 8.129 0.001 . . . . . . A 14 LEU H . 34381 1 183 . 1 . 1 14 14 LEU HA H 1 4.224 0.005 . . . . . . A 14 LEU HA . 34381 1 184 . 1 . 1 14 14 LEU HB2 H 1 1.574 0.003 . . . . . . A 14 LEU HB2 . 34381 1 185 . 1 . 1 14 14 LEU HB3 H 1 1.701 0.005 . . . . . . A 14 LEU HB3 . 34381 1 186 . 1 . 1 14 14 LEU HG H 1 1.697 0.005 . . . . . . A 14 LEU HG . 34381 1 187 . 1 . 1 14 14 LEU HD11 H 1 0.896 0.016 . . . . . . A 14 LEU HD11 . 34381 1 188 . 1 . 1 14 14 LEU HD12 H 1 0.896 0.016 . . . . . . A 14 LEU HD12 . 34381 1 189 . 1 . 1 14 14 LEU HD13 H 1 0.896 0.016 . . . . . . A 14 LEU HD13 . 34381 1 190 . 1 . 1 14 14 LEU HD21 H 1 0.908 0.003 . . . . . . A 14 LEU HD21 . 34381 1 191 . 1 . 1 14 14 LEU HD22 H 1 0.908 0.003 . . . . . . A 14 LEU HD22 . 34381 1 192 . 1 . 1 14 14 LEU HD23 H 1 0.908 0.003 . . . . . . A 14 LEU HD23 . 34381 1 193 . 1 . 1 14 14 LEU C C 13 178.377 0.000 . . . . . . A 14 LEU C . 34381 1 194 . 1 . 1 14 14 LEU CA C 13 56.497 0.000 . . . . . . A 14 LEU CA . 34381 1 195 . 1 . 1 14 14 LEU CB C 13 42.018 0.001 . . . . . . A 14 LEU CB . 34381 1 196 . 1 . 1 14 14 LEU CG C 13 27.196 0.000 . . . . . . A 14 LEU CG . 34381 1 197 . 1 . 1 14 14 LEU CD1 C 13 23.441 0.000 . . . . . . A 14 LEU CD1 . 34381 1 198 . 1 . 1 14 14 LEU CD2 C 13 25.059 0.000 . . . . . . A 14 LEU CD2 . 34381 1 199 . 1 . 1 14 14 LEU N N 15 123.882 0.021 . . . . . . A 14 LEU N . 34381 1 200 . 1 . 1 15 15 ARG H H 1 8.268 0.004 . . . . . . A 15 ARG H . 34381 1 201 . 1 . 1 15 15 ARG HA H 1 4.199 0.014 . . . . . . A 15 ARG HA . 34381 1 202 . 1 . 1 15 15 ARG HB2 H 1 1.833 0.012 . . . . . . A 15 ARG HB2 . 34381 1 203 . 1 . 1 15 15 ARG HB3 H 1 1.830 0.008 . . . . . . A 15 ARG HB3 . 34381 1 204 . 1 . 1 15 15 ARG HG2 H 1 1.591 0.030 . . . . . . A 15 ARG HG2 . 34381 1 205 . 1 . 1 15 15 ARG HG3 H 1 1.661 0.038 . . . . . . A 15 ARG HG3 . 34381 1 206 . 1 . 1 15 15 ARG HD2 H 1 3.195 0.010 . . . . . . A 15 ARG HD2 . 34381 1 207 . 1 . 1 15 15 ARG HD3 H 1 3.195 0.010 . . . . . . A 15 ARG HD3 . 34381 1 208 . 1 . 1 15 15 ARG HE H 1 7.308 0.003 . . . . . . A 15 ARG HE . 34381 1 209 . 1 . 1 15 15 ARG C C 13 177.484 0.000 . . . . . . A 15 ARG C . 34381 1 210 . 1 . 1 15 15 ARG CA C 13 57.637 0.059 . . . . . . A 15 ARG CA . 34381 1 211 . 1 . 1 15 15 ARG CB C 13 30.467 0.000 . . . . . . A 15 ARG CB . 34381 1 212 . 1 . 1 15 15 ARG CG C 13 27.071 0.002 . . . . . . A 15 ARG CG . 34381 1 213 . 1 . 1 15 15 ARG CD C 13 43.453 0.000 . . . . . . A 15 ARG CD . 34381 1 214 . 1 . 1 15 15 ARG CZ C 13 159.511 0.000 . . . . . . A 15 ARG CZ . 34381 1 215 . 1 . 1 15 15 ARG N N 15 120.847 0.023 . . . . . . A 15 ARG N . 34381 1 216 . 1 . 1 15 15 ARG NE N 15 85.040 0.007 . . . . . . A 15 ARG NE . 34381 1 217 . 1 . 1 16 16 HIS H H 1 8.296 0.008 . . . . . . A 16 HIS H . 34381 1 218 . 1 . 1 16 16 HIS HA H 1 4.548 0.024 . . . . . . A 16 HIS HA . 34381 1 219 . 1 . 1 16 16 HIS HB2 H 1 3.236 0.017 . . . . . . A 16 HIS HB2 . 34381 1 220 . 1 . 1 16 16 HIS HB3 H 1 3.286 0.025 . . . . . . A 16 HIS HB3 . 34381 1 221 . 1 . 1 16 16 HIS HD2 H 1 7.229 0.022 . . . . . . A 16 HIS HD2 . 34381 1 222 . 1 . 1 16 16 HIS HE1 H 1 8.437 0.010 . . . . . . A 16 HIS HE1 . 34381 1 223 . 1 . 1 16 16 HIS C C 13 175.818 0.000 . . . . . . A 16 HIS C . 34381 1 224 . 1 . 1 16 16 HIS CA C 13 57.525 0.105 . . . . . . A 16 HIS CA . 34381 1 225 . 1 . 1 16 16 HIS CB C 13 29.511 0.103 . . . . . . A 16 HIS CB . 34381 1 226 . 1 . 1 16 16 HIS CG C 13 132.760 0.000 . . . . . . A 16 HIS CG . 34381 1 227 . 1 . 1 16 16 HIS CD2 C 13 120.093 0.000 . . . . . . A 16 HIS CD2 . 34381 1 228 . 1 . 1 16 16 HIS CE1 C 13 137.274 0.075 . . . . . . A 16 HIS CE1 . 34381 1 229 . 1 . 1 16 16 HIS N N 15 119.717 0.054 . . . . . . A 16 HIS N . 34381 1 230 . 1 . 1 17 17 GLN H H 1 8.438 0.009 . . . . . . A 17 GLN H . 34381 1 231 . 1 . 1 17 17 GLN HA H 1 4.180 0.009 . . . . . . A 17 GLN HA . 34381 1 232 . 1 . 1 17 17 GLN HB2 H 1 2.093 0.005 . . . . . . A 17 GLN HB2 . 34381 1 233 . 1 . 1 17 17 GLN HB3 H 1 2.093 0.005 . . . . . . A 17 GLN HB3 . 34381 1 234 . 1 . 1 17 17 GLN HG2 H 1 2.403 0.029 . . . . . . A 17 GLN HG2 . 34381 1 235 . 1 . 1 17 17 GLN HG3 H 1 2.452 0.005 . . . . . . A 17 GLN HG3 . 34381 1 236 . 1 . 1 17 17 GLN HE21 H 1 6.941 0.005 . . . . . . A 17 GLN HE21 . 34381 1 237 . 1 . 1 17 17 GLN HE22 H 1 7.617 0.001 . . . . . . A 17 GLN HE22 . 34381 1 238 . 1 . 1 17 17 GLN C C 13 176.763 0.000 . . . . . . A 17 GLN C . 34381 1 239 . 1 . 1 17 17 GLN CA C 13 57.022 0.053 . . . . . . A 17 GLN CA . 34381 1 240 . 1 . 1 17 17 GLN CB C 13 29.387 0.035 . . . . . . A 17 GLN CB . 34381 1 241 . 1 . 1 17 17 GLN CG C 13 34.105 0.075 . . . . . . A 17 GLN CG . 34381 1 242 . 1 . 1 17 17 GLN CD C 13 180.214 0.008 . . . . . . A 17 GLN CD . 34381 1 243 . 1 . 1 17 17 GLN N N 15 120.922 0.038 . . . . . . A 17 GLN N . 34381 1 244 . 1 . 1 17 17 GLN NE2 N 15 113.052 0.022 . . . . . . A 17 GLN NE2 . 34381 1 245 . 1 . 1 18 18 ASN H H 1 8.577 0.003 . . . . . . A 18 ASN H . 34381 1 246 . 1 . 1 18 18 ASN HA H 1 4.636 0.007 . . . . . . A 18 ASN HA . 34381 1 247 . 1 . 1 18 18 ASN HB2 H 1 2.815 0.017 . . . . . . A 18 ASN HB2 . 34381 1 248 . 1 . 1 18 18 ASN HB3 H 1 2.853 0.023 . . . . . . A 18 ASN HB3 . 34381 1 249 . 1 . 1 18 18 ASN HD21 H 1 7.735 0.008 . . . . . . A 18 ASN HD21 . 34381 1 250 . 1 . 1 18 18 ASN HD22 H 1 7.015 0.001 . . . . . . A 18 ASN HD22 . 34381 1 251 . 1 . 1 18 18 ASN C C 13 175.993 0.000 . . . . . . A 18 ASN C . 34381 1 252 . 1 . 1 18 18 ASN CA C 13 54.213 0.049 . . . . . . A 18 ASN CA . 34381 1 253 . 1 . 1 18 18 ASN CB C 13 38.549 0.028 . . . . . . A 18 ASN CB . 34381 1 254 . 1 . 1 18 18 ASN CG C 13 176.757 0.011 . . . . . . A 18 ASN CG . 34381 1 255 . 1 . 1 18 18 ASN N N 15 120.150 0.021 . . . . . . A 18 ASN N . 34381 1 256 . 1 . 1 18 18 ASN ND2 N 15 113.491 0.256 . . . . . . A 18 ASN ND2 . 34381 1 257 . 1 . 1 19 19 LEU H H 1 8.201 0.004 . . . . . . A 19 LEU H . 34381 1 258 . 1 . 1 19 19 LEU HA H 1 4.262 0.001 . . . . . . A 19 LEU HA . 34381 1 259 . 1 . 1 19 19 LEU HB2 H 1 1.637 0.012 . . . . . . A 19 LEU HB2 . 34381 1 260 . 1 . 1 19 19 LEU HB3 H 1 1.688 0.011 . . . . . . A 19 LEU HB3 . 34381 1 261 . 1 . 1 19 19 LEU HG H 1 1.684 0.013 . . . . . . A 19 LEU HG . 34381 1 262 . 1 . 1 19 19 LEU HD11 H 1 0.893 0.014 . . . . . . A 19 LEU HD11 . 34381 1 263 . 1 . 1 19 19 LEU HD12 H 1 0.893 0.014 . . . . . . A 19 LEU HD12 . 34381 1 264 . 1 . 1 19 19 LEU HD13 H 1 0.893 0.014 . . . . . . A 19 LEU HD13 . 34381 1 265 . 1 . 1 19 19 LEU HD21 H 1 0.905 0.008 . . . . . . A 19 LEU HD21 . 34381 1 266 . 1 . 1 19 19 LEU HD22 H 1 0.905 0.008 . . . . . . A 19 LEU HD22 . 34381 1 267 . 1 . 1 19 19 LEU HD23 H 1 0.905 0.008 . . . . . . A 19 LEU HD23 . 34381 1 268 . 1 . 1 19 19 LEU C C 13 178.068 0.000 . . . . . . A 19 LEU C . 34381 1 269 . 1 . 1 19 19 LEU CA C 13 56.288 0.001 . . . . . . A 19 LEU CA . 34381 1 270 . 1 . 1 19 19 LEU CB C 13 42.300 0.141 . . . . . . A 19 LEU CB . 34381 1 271 . 1 . 1 19 19 LEU CG C 13 27.196 0.000 . . . . . . A 19 LEU CG . 34381 1 272 . 1 . 1 19 19 LEU CD1 C 13 23.441 0.000 . . . . . . A 19 LEU CD1 . 34381 1 273 . 1 . 1 19 19 LEU CD2 C 13 24.928 0.000 . . . . . . A 19 LEU CD2 . 34381 1 274 . 1 . 1 19 19 LEU N N 15 123.162 0.022 . . . . . . A 19 LEU N . 34381 1 275 . 1 . 1 20 20 LEU H H 1 8.071 0.010 . . . . . . A 20 LEU H . 34381 1 276 . 1 . 1 20 20 LEU HA H 1 4.220 0.004 . . . . . . A 20 LEU HA . 34381 1 277 . 1 . 1 20 20 LEU HB2 H 1 1.570 0.001 . . . . . . A 20 LEU HB2 . 34381 1 278 . 1 . 1 20 20 LEU HB3 H 1 1.697 0.001 . . . . . . A 20 LEU HB3 . 34381 1 279 . 1 . 1 20 20 LEU HG H 1 1.694 0.004 . . . . . . A 20 LEU HG . 34381 1 280 . 1 . 1 20 20 LEU HD11 H 1 0.909 0.005 . . . . . . A 20 LEU HD11 . 34381 1 281 . 1 . 1 20 20 LEU HD12 H 1 0.909 0.005 . . . . . . A 20 LEU HD12 . 34381 1 282 . 1 . 1 20 20 LEU HD13 H 1 0.909 0.005 . . . . . . A 20 LEU HD13 . 34381 1 283 . 1 . 1 20 20 LEU HD21 H 1 0.901 0.016 . . . . . . A 20 LEU HD21 . 34381 1 284 . 1 . 1 20 20 LEU HD22 H 1 0.901 0.016 . . . . . . A 20 LEU HD22 . 34381 1 285 . 1 . 1 20 20 LEU HD23 H 1 0.901 0.016 . . . . . . A 20 LEU HD23 . 34381 1 286 . 1 . 1 20 20 LEU C C 13 178.128 0.000 . . . . . . A 20 LEU C . 34381 1 287 . 1 . 1 20 20 LEU CA C 13 56.033 0.000 . . . . . . A 20 LEU CA . 34381 1 288 . 1 . 1 20 20 LEU CB C 13 42.018 0.000 . . . . . . A 20 LEU CB . 34381 1 289 . 1 . 1 20 20 LEU CG C 13 27.196 0.000 . . . . . . A 20 LEU CG . 34381 1 290 . 1 . 1 20 20 LEU CD1 C 13 24.928 0.000 . . . . . . A 20 LEU CD1 . 34381 1 291 . 1 . 1 20 20 LEU CD2 C 13 23.441 0.000 . . . . . . A 20 LEU CD2 . 34381 1 292 . 1 . 1 20 20 LEU N N 15 121.699 0.057 . . . . . . A 20 LEU N . 34381 1 293 . 1 . 1 21 21 LYS H H 1 8.065 0.003 . . . . . . A 21 LYS H . 34381 1 294 . 1 . 1 21 21 LYS HA H 1 4.201 0.008 . . . . . . A 21 LYS HA . 34381 1 295 . 1 . 1 21 21 LYS HB2 H 1 1.829 0.018 . . . . . . A 21 LYS HB2 . 34381 1 296 . 1 . 1 21 21 LYS HB3 H 1 1.851 0.007 . . . . . . A 21 LYS HB3 . 34381 1 297 . 1 . 1 21 21 LYS HG2 H 1 1.437 0.010 . . . . . . A 21 LYS HG2 . 34381 1 298 . 1 . 1 21 21 LYS HG3 H 1 1.447 0.016 . . . . . . A 21 LYS HG3 . 34381 1 299 . 1 . 1 21 21 LYS HD2 H 1 1.695 0.004 . . . . . . A 21 LYS HD2 . 34381 1 300 . 1 . 1 21 21 LYS HD3 H 1 1.695 0.004 . . . . . . A 21 LYS HD3 . 34381 1 301 . 1 . 1 21 21 LYS HE2 H 1 2.998 0.001 . . . . . . A 21 LYS HE2 . 34381 1 302 . 1 . 1 21 21 LYS HE3 H 1 2.998 0.001 . . . . . . A 21 LYS HE3 . 34381 1 303 . 1 . 1 21 21 LYS C C 13 177.218 0.000 . . . . . . A 21 LYS C . 34381 1 304 . 1 . 1 21 21 LYS CA C 13 57.329 0.017 . . . . . . A 21 LYS CA . 34381 1 305 . 1 . 1 21 21 LYS CB C 13 32.859 0.015 . . . . . . A 21 LYS CB . 34381 1 306 . 1 . 1 21 21 LYS CG C 13 24.813 0.000 . . . . . . A 21 LYS CG . 34381 1 307 . 1 . 1 21 21 LYS CD C 13 29.174 0.000 . . . . . . A 21 LYS CD . 34381 1 308 . 1 . 1 21 21 LYS CE C 13 42.151 0.010 . . . . . . A 21 LYS CE . 34381 1 309 . 1 . 1 21 21 LYS N N 15 121.911 0.010 . . . . . . A 21 LYS N . 34381 1 310 . 1 . 1 22 22 GLU H H 1 8.327 0.004 . . . . . . A 22 GLU H . 34381 1 311 . 1 . 1 22 22 GLU HA H 1 4.210 0.011 . . . . . . A 22 GLU HA . 34381 1 312 . 1 . 1 22 22 GLU HB2 H 1 2.023 0.021 . . . . . . A 22 GLU HB2 . 34381 1 313 . 1 . 1 22 22 GLU HB3 H 1 2.030 0.012 . . . . . . A 22 GLU HB3 . 34381 1 314 . 1 . 1 22 22 GLU HG2 H 1 2.254 0.005 . . . . . . A 22 GLU HG2 . 34381 1 315 . 1 . 1 22 22 GLU HG3 H 1 2.254 0.005 . . . . . . A 22 GLU HG3 . 34381 1 316 . 1 . 1 22 22 GLU C C 13 177.407 0.000 . . . . . . A 22 GLU C . 34381 1 317 . 1 . 1 22 22 GLU CA C 13 57.340 0.006 . . . . . . A 22 GLU CA . 34381 1 318 . 1 . 1 22 22 GLU CB C 13 29.983 0.032 . . . . . . A 22 GLU CB . 34381 1 319 . 1 . 1 22 22 GLU CG C 13 36.239 0.000 . . . . . . A 22 GLU CG . 34381 1 320 . 1 . 1 22 22 GLU CD C 13 184.005 0.000 . . . . . . A 22 GLU CD . 34381 1 321 . 1 . 1 22 22 GLU N N 15 121.468 0.017 . . . . . . A 22 GLU N . 34381 1 322 . 1 . 1 23 23 LEU H H 1 8.225 0.003 . . . . . . A 23 LEU H . 34381 1 323 . 1 . 1 23 23 LEU HA H 1 4.303 0.014 . . . . . . A 23 LEU HA . 34381 1 324 . 1 . 1 23 23 LEU HB2 H 1 1.599 0.006 . . . . . . A 23 LEU HB2 . 34381 1 325 . 1 . 1 23 23 LEU HB3 H 1 1.695 0.005 . . . . . . A 23 LEU HB3 . 34381 1 326 . 1 . 1 23 23 LEU HG H 1 1.694 0.005 . . . . . . A 23 LEU HG . 34381 1 327 . 1 . 1 23 23 LEU HD11 H 1 0.891 0.010 . . . . . . A 23 LEU HD11 . 34381 1 328 . 1 . 1 23 23 LEU HD12 H 1 0.891 0.010 . . . . . . A 23 LEU HD12 . 34381 1 329 . 1 . 1 23 23 LEU HD13 H 1 0.891 0.010 . . . . . . A 23 LEU HD13 . 34381 1 330 . 1 . 1 23 23 LEU HD21 H 1 0.895 0.000 . . . . . . A 23 LEU HD21 . 34381 1 331 . 1 . 1 23 23 LEU HD22 H 1 0.895 0.000 . . . . . . A 23 LEU HD22 . 34381 1 332 . 1 . 1 23 23 LEU HD23 H 1 0.895 0.000 . . . . . . A 23 LEU HD23 . 34381 1 333 . 1 . 1 23 23 LEU C C 13 178.049 0.000 . . . . . . A 23 LEU C . 34381 1 334 . 1 . 1 23 23 LEU CA C 13 55.872 0.070 . . . . . . A 23 LEU CA . 34381 1 335 . 1 . 1 23 23 LEU CB C 13 42.184 0.000 . . . . . . A 23 LEU CB . 34381 1 336 . 1 . 1 23 23 LEU CG C 13 27.196 0.000 . . . . . . A 23 LEU CG . 34381 1 337 . 1 . 1 23 23 LEU CD1 C 13 23.441 0.000 . . . . . . A 23 LEU CD1 . 34381 1 338 . 1 . 1 23 23 LEU CD2 C 13 24.928 0.000 . . . . . . A 23 LEU CD2 . 34381 1 339 . 1 . 1 23 23 LEU N N 15 122.618 0.043 . . . . . . A 23 LEU N . 34381 1 340 . 1 . 1 24 24 GLN H H 1 8.321 0.003 . . . . . . A 24 GLN H . 34381 1 341 . 1 . 1 24 24 GLN HA H 1 4.266 0.011 . . . . . . A 24 GLN HA . 34381 1 342 . 1 . 1 24 24 GLN HB2 H 1 2.055 0.006 . . . . . . A 24 GLN HB2 . 34381 1 343 . 1 . 1 24 24 GLN HB3 H 1 2.073 0.025 . . . . . . A 24 GLN HB3 . 34381 1 344 . 1 . 1 24 24 GLN HG2 H 1 2.382 0.005 . . . . . . A 24 GLN HG2 . 34381 1 345 . 1 . 1 24 24 GLN HG3 H 1 2.382 0.005 . . . . . . A 24 GLN HG3 . 34381 1 346 . 1 . 1 24 24 GLN HE21 H 1 7.605 0.000 . . . . . . A 24 GLN HE21 . 34381 1 347 . 1 . 1 24 24 GLN HE22 H 1 6.940 0.007 . . . . . . A 24 GLN HE22 . 34381 1 348 . 1 . 1 24 24 GLN C C 13 176.028 0.000 . . . . . . A 24 GLN C . 34381 1 349 . 1 . 1 24 24 GLN CA C 13 56.304 0.028 . . . . . . A 24 GLN CA . 34381 1 350 . 1 . 1 24 24 GLN CB C 13 29.470 0.000 . . . . . . A 24 GLN CB . 34381 1 351 . 1 . 1 24 24 GLN CG C 13 33.854 0.000 . . . . . . A 24 GLN CG . 34381 1 352 . 1 . 1 24 24 GLN CD C 13 180.612 0.024 . . . . . . A 24 GLN CD . 34381 1 353 . 1 . 1 24 24 GLN N N 15 121.334 0.004 . . . . . . A 24 GLN N . 34381 1 354 . 1 . 1 24 24 GLN NE2 N 15 113.522 0.001 . . . . . . A 24 GLN NE2 . 34381 1 355 . 1 . 1 25 25 ASP H H 1 8.442 0.003 . . . . . . A 25 ASP H . 34381 1 356 . 1 . 1 25 25 ASP HA H 1 4.600 0.001 . . . . . . A 25 ASP HA . 34381 1 357 . 1 . 1 25 25 ASP HB2 H 1 2.717 0.006 . . . . . . A 25 ASP HB2 . 34381 1 358 . 1 . 1 25 25 ASP HB3 H 1 2.641 0.007 . . . . . . A 25 ASP HB3 . 34381 1 359 . 1 . 1 25 25 ASP C C 13 176.073 0.000 . . . . . . A 25 ASP C . 34381 1 360 . 1 . 1 25 25 ASP CA C 13 54.515 0.030 . . . . . . A 25 ASP CA . 34381 1 361 . 1 . 1 25 25 ASP CB C 13 41.047 0.001 . . . . . . A 25 ASP CB . 34381 1 362 . 1 . 1 25 25 ASP CG C 13 180.080 0.000 . . . . . . A 25 ASP CG . 34381 1 363 . 1 . 1 25 25 ASP N N 15 121.418 0.084 . . . . . . A 25 ASP N . 34381 1 stop_ save_