data_17715 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17715 _Entry.Title ; Itch WW domain 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-16 _Entry.Accession_date 2011-06-16 _Entry.Last_release_date 2011-06-16 _Entry.Original_release_date 2011-06-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 '1H, 13C, 15N complete assignment' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gaetano Barbato . . . . 17715 2 Alessia Bellomaria . . . . 17715 3 Sonia Melino . . . . 17715 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Dep. Science and Chemical Technologies, University of Rome TorVergata' . 17715 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17715 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 187 17715 '15N chemical shifts' 44 17715 '1H chemical shifts' 267 17715 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-08-29 . original BMRB . 17715 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17715 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Itch-E3 ligase second WW domain 1H-13C-15N assignments ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alessia Bellomaria . . . . 17715 1 2 Sonia Melino . . . . 17715 1 3 Gaetano Barbato . . . . 17715 1 4 Maurizio Paci . . . . 17715 1 5 Gerry Melino . . . . 17715 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17715 _Assembly.ID 1 _Assembly.Name 'Itch WW2' _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 WW2 1 $Itch_WW2 A . yes native no no . . . 17715 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Itch_WW2 _Entity.Sf_category entity _Entity.Sf_framecode Itch_WW2 _Entity.Entry_ID 17715 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Itch_WW2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSDRPEPLPPGWERRVD NMGRIYYVDHFTRTTTWQRP TLESVRNYE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Itch WW2' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'protein protein binding domain' 17715 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 . GLY . 17715 1 2 . PRO . 17715 1 3 . LEU . 17715 1 4 . GLY . 17715 1 5 . SER . 17715 1 6 . ASP . 17715 1 7 . ARG . 17715 1 8 . PRO . 17715 1 9 . GLU . 17715 1 10 . PRO . 17715 1 11 . LEU . 17715 1 12 . PRO . 17715 1 13 . PRO . 17715 1 14 . GLY . 17715 1 15 . TRP . 17715 1 16 . GLU . 17715 1 17 . ARG . 17715 1 18 . ARG . 17715 1 19 . VAL . 17715 1 20 . ASP . 17715 1 21 . ASN . 17715 1 22 . MET . 17715 1 23 . GLY . 17715 1 24 . ARG . 17715 1 25 . ILE . 17715 1 26 . TYR . 17715 1 27 . TYR . 17715 1 28 . VAL . 17715 1 29 . ASP . 17715 1 30 . HIS . 17715 1 31 . PHE . 17715 1 32 . THR . 17715 1 33 . ARG . 17715 1 34 . THR . 17715 1 35 . THR . 17715 1 36 . THR . 17715 1 37 . TRP . 17715 1 38 . GLN . 17715 1 39 . ARG . 17715 1 40 . PRO . 17715 1 41 . THR . 17715 1 42 . LEU . 17715 1 43 . GLU . 17715 1 44 . SER . 17715 1 45 . VAL . 17715 1 46 . ARG . 17715 1 47 . ASN . 17715 1 48 . TYR . 17715 1 49 . GLU . 17715 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17715 1 . PRO 2 2 17715 1 . LEU 3 3 17715 1 . GLY 4 4 17715 1 . SER 5 5 17715 1 . ASP 6 6 17715 1 . ARG 7 7 17715 1 . PRO 8 8 17715 1 . GLU 9 9 17715 1 . PRO 10 10 17715 1 . LEU 11 11 17715 1 . PRO 12 12 17715 1 . PRO 13 13 17715 1 . GLY 14 14 17715 1 . TRP 15 15 17715 1 . GLU 16 16 17715 1 . ARG 17 17 17715 1 . ARG 18 18 17715 1 . VAL 19 19 17715 1 . ASP 20 20 17715 1 . ASN 21 21 17715 1 . MET 22 22 17715 1 . GLY 23 23 17715 1 . ARG 24 24 17715 1 . ILE 25 25 17715 1 . TYR 26 26 17715 1 . TYR 27 27 17715 1 . VAL 28 28 17715 1 . ASP 29 29 17715 1 . HIS 30 30 17715 1 . PHE 31 31 17715 1 . THR 32 32 17715 1 . ARG 33 33 17715 1 . THR 34 34 17715 1 . THR 35 35 17715 1 . THR 36 36 17715 1 . TRP 37 37 17715 1 . GLN 38 38 17715 1 . ARG 39 39 17715 1 . PRO 40 40 17715 1 . THR 41 41 17715 1 . LEU 42 42 17715 1 . GLU 43 43 17715 1 . SER 44 44 17715 1 . VAL 45 45 17715 1 . ARG 46 46 17715 1 . ASN 47 47 17715 1 . TYR 48 48 17715 1 . GLU 49 49 17715 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 17715 _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 $Itch_WW2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 17715 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 17715 _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 $Itch_WW2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . none . . . 17715 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17715 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM KCl, 10mM NaPi pH 6.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Itch WW2' '[U-100% 13C; U-100% 15N]' . . 1 $Itch_WW2 . . 0.6 . . mM . . . . 17715 1 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17715 1 3 NaPi 'natural abundance' . . . . . . 10 . . mM . . . . 17715 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17715 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17715 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17715 _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' 50 . mM 17715 1 pH 6.0 . pH 17715 1 pressure 1 . atm 17715 1 temperature 298 . K 17715 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17715 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version NMRViewJ _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17715 1 'Johnson, One Moon Scientific' . . 17715 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 17715 1 . processing 17715 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17715 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17715 _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 spectrometer_1 Bruker Avance . 700 . . . 17715 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 17715 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 9 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 12 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17715 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17715 _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 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . 17715 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 17715 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 17715 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17715 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17715 1 2 '2D 1H-13C HSQC' . . . 17715 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 2 2 PRO HA H 1 4.480 0.004 . 1 . . . . . 2 P HA . 17715 1 2 . 1 1 2 2 PRO HB2 H 1 1.960 0.004 . 1 . . . . . 2 P HB1 . 17715 1 3 . 1 1 2 2 PRO HB3 H 1 2.330 0.004 . 1 . . . . . 2 P HB2 . 17715 1 4 . 1 1 2 2 PRO HG3 H 1 2.020 0.004 . 1 . . . . . 2 P HG2 . 17715 1 5 . 1 1 2 2 PRO HD2 H 1 3.580 0.004 . 1 . . . . . 2 P HD2 . 17715 1 6 . 1 1 2 2 PRO C C 13 177.210 0.180 . 1 . . . . . 2 P C . 17715 1 7 . 1 1 2 2 PRO CA C 13 63.300 0.180 . 1 . . . . . 2 P CA . 17715 1 8 . 1 1 2 2 PRO CB C 13 32.320 0.180 . 1 . . . . . 2 P CB . 17715 1 9 . 1 1 2 2 PRO CG C 13 26.800 0.180 . 1 . . . . . 2 P CG . 17715 1 10 . 1 1 2 2 PRO CD C 13 49.700 0.180 . 1 . . . . . 2 P CD . 17715 1 11 . 1 1 3 3 LEU H H 1 8.568 0.004 . 1 . . . . . 3 L HN . 17715 1 12 . 1 1 3 3 LEU HA H 1 4.380 0.004 . 1 . . . . . 3 L HA . 17715 1 13 . 1 1 3 3 LEU HB2 H 1 1.650 0.004 . 1 . . . . . 3 L HB1 . 17715 1 14 . 1 1 3 3 LEU HB3 H 1 1.620 0.004 . 1 . . . . . 3 L HB2 . 17715 1 15 . 1 1 3 3 LEU HG H 1 1.640 0.004 . 1 . . . . . 3 L HG . 17715 1 16 . 1 1 3 3 LEU HD11 H 1 0.890 0.004 . 1 . . . . . 3 L HD11 . 17715 1 17 . 1 1 3 3 LEU HD12 H 1 0.890 0.004 . 1 . . . . . 3 L HD12 . 17715 1 18 . 1 1 3 3 LEU HD13 H 1 0.890 0.004 . 1 . . . . . 3 L HD13 . 17715 1 19 . 1 1 3 3 LEU HD21 H 1 0.940 0.004 . 1 . . . . . 3 L HD21 . 17715 1 20 . 1 1 3 3 LEU HD22 H 1 0.940 0.004 . 1 . . . . . 3 L HD22 . 17715 1 21 . 1 1 3 3 LEU HD23 H 1 0.940 0.004 . 1 . . . . . 3 L HD23 . 17715 1 22 . 1 1 3 3 LEU C C 13 178.190 0.180 . 1 . . . . . 3 L C . 17715 1 23 . 1 1 3 3 LEU CA C 13 55.630 0.180 . 1 . . . . . 3 L CA . 17715 1 24 . 1 1 3 3 LEU CB C 13 42.370 0.180 . 1 . . . . . 3 L CB . 17715 1 25 . 1 1 3 3 LEU CG C 13 26.800 0.180 . 1 . . . . . 3 L CG . 17715 1 26 . 1 1 3 3 LEU CD1 C 13 24.840 0.180 . 1 . . . . . 3 L CD1 . 17715 1 27 . 1 1 3 3 LEU CD2 C 13 24.340 0.180 . 1 . . . . . 3 L CD2 . 17715 1 28 . 1 1 3 3 LEU N N 15 122.417 0.140 . 1 . . . . . 3 L N . 17715 1 29 . 1 1 4 4 GLY H H 1 8.469 0.004 . 1 . . . . . 4 G HN . 17715 1 30 . 1 1 4 4 GLY HA2 H 1 4.000 0.004 . 1 . . . . . 4 G HA1 . 17715 1 31 . 1 1 4 4 GLY HA3 H 1 3.550 0.004 . 1 . . . . . 4 G HA2 . 17715 1 32 . 1 1 4 4 GLY C C 13 174.470 0.180 . 1 . . . . . 4 G C . 17715 1 33 . 1 1 4 4 GLY CA C 13 45.590 0.180 . 1 . . . . . 4 G CA . 17715 1 34 . 1 1 4 4 GLY N N 15 110.086 0.140 . 1 . . . . . 4 G N . 17715 1 35 . 1 1 5 5 SER H H 1 8.223 0.004 . 1 . . . . . 5 S HN . 17715 1 36 . 1 1 5 5 SER HA H 1 4.460 0.004 . 1 . . . . . 5 S HA . 17715 1 37 . 1 1 5 5 SER HB2 H 1 3.870 0.004 . 1 . . . . . 5 S HB1 . 17715 1 38 . 1 1 5 5 SER HB3 H 1 3.900 0.004 . 1 . . . . . 5 S HB2 . 17715 1 39 . 1 1 5 5 SER C C 13 174.460 0.180 . 1 . . . . . 5 S C . 17715 1 40 . 1 1 5 5 SER CA C 13 58.590 0.180 . 1 . . . . . 5 S CA . 17715 1 41 . 1 1 5 5 SER CB C 13 63.950 0.180 . 1 . . . . . 5 S CB . 17715 1 42 . 1 1 5 5 SER N N 15 115.305 0.140 . 1 . . . . . 5 S N . 17715 1 43 . 1 1 6 6 ASP H H 1 8.457 0.004 . 1 . . . . . 6 D HN . 17715 1 44 . 1 1 6 6 ASP HA H 1 4.610 0.004 . 1 . . . . . 6 D HA . 17715 1 45 . 1 1 6 6 ASP HB2 H 1 2.650 0.004 . 1 . . . . . 6 D HB1 . 17715 1 46 . 1 1 6 6 ASP C C 13 175.930 0.180 . 1 . . . . . 6 D C . 17715 1 47 . 1 1 6 6 ASP CA C 13 54.490 0.180 . 1 . . . . . 6 D CA . 17715 1 48 . 1 1 6 6 ASP CB C 13 40.980 0.180 . 1 . . . . . 6 D CB . 17715 1 49 . 1 1 6 6 ASP N N 15 122.135 0.140 . 1 . . . . . 6 D N . 17715 1 50 . 1 1 7 7 ARG H H 1 8.140 0.004 . 1 . . . . . 7 R HN . 17715 1 51 . 1 1 7 7 ARG HA H 1 4.620 0.004 . 1 . . . . . 7 R HA . 17715 1 52 . 1 1 7 7 ARG HB2 H 1 1.710 0.004 . 1 . . . . . 7 R HB1 . 17715 1 53 . 1 1 7 7 ARG HB3 H 1 1.650 0.004 . 1 . . . . . 7 R HB2 . 17715 1 54 . 1 1 7 7 ARG HG2 H 1 1.850 0.004 . 1 . . . . . 7 R HG2 . 17715 1 55 . 1 1 7 7 ARG HD2 H 1 3.200 0.004 . 1 . . . . . 7 R HD2 . 17715 1 56 . 1 1 7 7 ARG C C 13 174.280 0.180 . 1 . . . . . 7 R C . 17715 1 57 . 1 1 7 7 ARG CA C 13 53.950 0.180 . 1 . . . . . 7 R CA . 17715 1 58 . 1 1 7 7 ARG CB C 13 30.470 0.180 . 1 . . . . . 7 R CB . 17715 1 59 . 1 1 7 7 ARG CG C 13 26.840 0.180 . 1 . . . . . 7 R CG . 17715 1 60 . 1 1 7 7 ARG CD C 13 43.500 0.180 . 1 . . . . . 7 R CD . 17715 1 61 . 1 1 7 7 ARG N N 15 121.806 0.140 . 1 . . . . . 7 R N . 17715 1 62 . 1 1 8 8 PRO HA H 1 4.430 0.004 . 1 . . . . . 8 P HA . 17715 1 63 . 1 1 8 8 PRO HB2 H 1 2.240 0.004 . 1 . . . . . 8 P HB1 . 17715 1 64 . 1 1 8 8 PRO HB3 H 1 1.890 0.004 . 1 . . . . . 8 P HB2 . 17715 1 65 . 1 1 8 8 PRO HG3 H 1 2.010 0.004 . 1 . . . . . 8 P HG2 . 17715 1 66 . 1 1 8 8 PRO HD2 H 1 3.770 0.004 . 1 . . . . . 8 P HD1 . 17715 1 67 . 1 1 8 8 PRO HD3 H 1 3.650 0.004 . 1 . . . . . 8 P HD2 . 17715 1 68 . 1 1 8 8 PRO C C 13 176.780 0.180 . 1 . . . . . 8 P C . 17715 1 69 . 1 1 8 8 PRO CA C 13 63.130 0.180 . 1 . . . . . 8 P CA . 17715 1 70 . 1 1 8 8 PRO CB C 13 31.950 0.180 . 1 . . . . . 8 P CB . 17715 1 71 . 1 1 8 8 PRO CG C 13 27.300 0.180 . 1 . . . . . 8 P CG . 17715 1 72 . 1 1 8 8 PRO CD C 13 50.300 0.180 . 1 . . . . . 8 P CD . 17715 1 73 . 1 1 9 9 GLU H H 1 8.512 0.004 . 1 . . . . . 9 E HN . 17715 1 74 . 1 1 9 9 GLU HA H 1 4.540 0.004 . 1 . . . . . 9 E HA . 17715 1 75 . 1 1 9 9 GLU HB2 H 1 1.870 0.004 . 1 . . . . . 9 E HB1 . 17715 1 76 . 1 1 9 9 GLU HB3 H 1 1.990 0.004 . 1 . . . . . 9 E HB2 . 17715 1 77 . 1 1 9 9 GLU HG2 H 1 2.280 0.004 . 1 . . . . . 9 E HG2 . 17715 1 78 . 1 1 9 9 GLU C C 13 174.620 0.180 . 1 . . . . . 9 E C . 17715 1 79 . 1 1 9 9 GLU CA C 13 54.420 0.180 . 1 . . . . . 9 E CA . 17715 1 80 . 1 1 9 9 GLU CB C 13 29.860 0.180 . 1 . . . . . 9 E CB . 17715 1 81 . 1 1 9 9 GLU CG C 13 35.940 0.180 . 1 . . . . . 9 E CG . 17715 1 82 . 1 1 9 9 GLU N N 15 123.077 0.140 . 1 . . . . . 9 E N . 17715 1 83 . 1 1 10 10 PRO HA H 1 4.420 0.004 . 1 . . . . . 10 P HA . 17715 1 84 . 1 1 10 10 PRO HB2 H 1 2.270 0.004 . 1 . . . . . 10 P HB1 . 17715 1 85 . 1 1 10 10 PRO HB3 H 1 1.890 0.004 . 1 . . . . . 10 P HB2 . 17715 1 86 . 1 1 10 10 PRO C C 13 176.570 0.180 . 1 . . . . . 10 P C . 17715 1 87 . 1 1 10 10 PRO CA C 13 63.150 0.180 . 1 . . . . . 10 P CA . 17715 1 88 . 1 1 10 10 PRO CB C 13 31.990 0.180 . 1 . . . . . 10 P CB . 17715 1 89 . 1 1 11 11 LEU H H 1 8.368 0.004 . 1 . . . . . 11 L HN . 17715 1 90 . 1 1 11 11 LEU HA H 1 4.540 0.004 . 1 . . . . . 11 L HA . 17715 1 91 . 1 1 11 11 LEU HB2 H 1 1.690 0.004 . 1 . . . . . 11 L HB1 . 17715 1 92 . 1 1 11 11 LEU HB3 H 1 1.420 0.004 . 1 . . . . . 11 L HB2 . 17715 1 93 . 1 1 11 11 LEU HG H 1 1.820 0.004 . 1 . . . . . 11 L HG . 17715 1 94 . 1 1 11 11 LEU HD11 H 1 1.010 0.004 . 1 . . . . . 11 L HD11 . 17715 1 95 . 1 1 11 11 LEU HD12 H 1 1.010 0.004 . 1 . . . . . 11 L HD12 . 17715 1 96 . 1 1 11 11 LEU HD13 H 1 1.010 0.004 . 1 . . . . . 11 L HD13 . 17715 1 97 . 1 1 11 11 LEU HD21 H 1 0.770 0.004 . 1 . . . . . 11 L HD21 . 17715 1 98 . 1 1 11 11 LEU HD22 H 1 0.770 0.004 . 1 . . . . . 11 L HD22 . 17715 1 99 . 1 1 11 11 LEU HD23 H 1 0.770 0.004 . 1 . . . . . 11 L HD23 . 17715 1 100 . 1 1 11 11 LEU C C 13 174.610 0.180 . 1 . . . . . 11 L C . 17715 1 101 . 1 1 11 11 LEU CA C 13 52.650 0.180 . 1 . . . . . 11 L CA . 17715 1 102 . 1 1 11 11 LEU CB C 13 42.740 0.180 . 1 . . . . . 11 L CB . 17715 1 103 . 1 1 11 11 LEU CG C 13 27.300 0.180 . 1 . . . . . 11 L CG . 17715 1 104 . 1 1 11 11 LEU CD1 C 13 26.300 0.180 . 1 . . . . . 11 L CD1 . 17715 1 105 . 1 1 11 11 LEU CD2 C 13 24.300 0.180 . 1 . . . . . 11 L CD2 . 17715 1 106 . 1 1 11 11 LEU N N 15 122.681 0.140 . 1 . . . . . 11 L N . 17715 1 107 . 1 1 13 13 PRO HA H 1 4.420 0.004 . 1 . . . . . 13 P HA . 17715 1 108 . 1 1 13 13 PRO HB2 H 1 2.430 0.004 . 1 . . . . . 13 P HB1 . 17715 1 109 . 1 1 13 13 PRO HB3 H 1 1.990 0.004 . 1 . . . . . 13 P HB2 . 17715 1 110 . 1 1 13 13 PRO HG2 H 1 2.180 0.004 . 1 . . . . . 13 P HG1 . 17715 1 111 . 1 1 13 13 PRO HG3 H 1 2.080 0.004 . 1 . . . . . 13 P HG2 . 17715 1 112 . 1 1 13 13 PRO HD2 H 1 3.630 0.004 . 1 . . . . . 13 P HD1 . 17715 1 113 . 1 1 13 13 PRO HD3 H 1 3.890 0.004 . 1 . . . . . 13 P HD2 . 17715 1 114 . 1 1 13 13 PRO C C 13 177.280 0.180 . 1 . . . . . 13 P C . 17715 1 115 . 1 1 13 13 PRO CA C 13 64.290 0.180 . 1 . . . . . 13 P CA . 17715 1 116 . 1 1 13 13 PRO CB C 13 31.780 0.180 . 1 . . . . . 13 P CB . 17715 1 117 . 1 1 13 13 PRO CG C 13 27.800 0.180 . 1 . . . . . 13 P CG . 17715 1 118 . 1 1 13 13 PRO CD C 13 50.600 0.180 . 1 . . . . . 13 P CD . 17715 1 119 . 1 1 14 14 GLY H H 1 8.728 0.004 . 1 . . . . . 14 G HN . 17715 1 120 . 1 1 14 14 GLY HA2 H 1 4.000 0.004 . 1 . . . . . 14 G HA1 . 17715 1 121 . 1 1 14 14 GLY HA3 H 1 3.350 0.004 . 1 . . . . . 14 G HA2 . 17715 1 122 . 1 1 14 14 GLY C C 13 173.700 0.180 . 1 . . . . . 14 G C . 17715 1 123 . 1 1 14 14 GLY CA C 13 45.310 0.180 . 1 . . . . . 14 G CA . 17715 1 124 . 1 1 14 14 GLY N N 15 111.475 0.140 . 1 . . . . . 14 G N . 17715 1 125 . 1 1 15 15 TRP H H 1 7.533 0.004 . 1 . . . . . 15 W HN . 17715 1 126 . 1 1 15 15 TRP HA H 1 5.470 0.004 . 1 . . . . . 15 W HA . 17715 1 127 . 1 1 15 15 TRP HB2 H 1 3.190 0.004 . 1 . . . . . 15 W HB1 . 17715 1 128 . 1 1 15 15 TRP HB3 H 1 2.930 0.004 . 1 . . . . . 15 W HB2 . 17715 1 129 . 1 1 15 15 TRP HE1 H 1 10.120 0.004 . 1 . . . . . 15 W HE1 . 17715 1 130 . 1 1 15 15 TRP C C 13 176.850 0.180 . 1 . . . . . 15 W C . 17715 1 131 . 1 1 15 15 TRP CA C 13 57.050 0.180 . 1 . . . . . 15 W CA . 17715 1 132 . 1 1 15 15 TRP CB C 13 32.020 0.180 . 1 . . . . . 15 W CB . 17715 1 133 . 1 1 15 15 TRP N N 15 118.848 0.140 . 1 . . . . . 15 W N . 17715 1 134 . 1 1 15 15 TRP NE1 N 15 128.770 0.140 . 1 . . . . . 15 W NE1 . 17715 1 135 . 1 1 16 16 GLU H H 1 9.304 0.004 . 1 . . . . . 16 E HN . 17715 1 136 . 1 1 16 16 GLU HA H 1 4.710 0.004 . 1 . . . . . 16 E HA . 17715 1 137 . 1 1 16 16 GLU HB2 H 1 1.990 0.004 . 1 . . . . . 16 E HB1 . 17715 1 138 . 1 1 16 16 GLU HB3 H 1 1.950 0.004 . 1 . . . . . 16 E HB2 . 17715 1 139 . 1 1 16 16 GLU HG2 H 1 2.320 0.004 . 1 . . . . . 16 E HG1 . 17715 1 140 . 1 1 16 16 GLU HG3 H 1 2.190 0.004 . 1 . . . . . 16 E HG2 . 17715 1 141 . 1 1 16 16 GLU C C 13 174.370 0.180 . 1 . . . . . 16 E C . 17715 1 142 . 1 1 16 16 GLU CA C 13 55.000 0.180 . 1 . . . . . 16 E CA . 17715 1 143 . 1 1 16 16 GLU CB C 13 34.490 0.180 . 1 . . . . . 16 E CB . 17715 1 144 . 1 1 16 16 GLU CG C 13 36.340 0.180 . 1 . . . . . 16 E CG . 17715 1 145 . 1 1 16 16 GLU N N 15 121.239 0.140 . 1 . . . . . 16 E N . 17715 1 146 . 1 1 17 17 ARG H H 1 8.788 0.004 . 1 . . . . . 17 R HN . 17715 1 147 . 1 1 17 17 ARG HA H 1 4.470 0.004 . 1 . . . . . 17 R HA . 17715 1 148 . 1 1 17 17 ARG HB2 H 1 1.780 0.004 . 1 . . . . . 17 R HB1 . 17715 1 149 . 1 1 17 17 ARG HB3 H 1 1.640 0.004 . 1 . . . . . 17 R HB2 . 17715 1 150 . 1 1 17 17 ARG HG2 H 1 1.240 0.004 . 1 . . . . . 17 R HG1 . 17715 1 151 . 1 1 17 17 ARG HD2 H 1 3.130 0.004 . 1 . . . . . 17 R HD1 . 17715 1 152 . 1 1 17 17 ARG C C 13 175.180 0.180 . 1 . . . . . 17 R C . 17715 1 153 . 1 1 17 17 ARG CA C 13 55.380 0.180 . 1 . . . . . 17 R CA . 17715 1 154 . 1 1 17 17 ARG CB C 13 32.470 0.180 . 1 . . . . . 17 R CB . 17715 1 155 . 1 1 17 17 ARG CG C 13 27.340 0.180 . 1 . . . . . 17 R CG . 17715 1 156 . 1 1 17 17 ARG CD C 13 42.840 0.180 . 1 . . . . . 17 R CD . 17715 1 157 . 1 1 17 17 ARG N N 15 125.776 0.140 . 1 . . . . . 17 R N . 17715 1 158 . 1 1 18 18 ARG H H 1 8.818 0.004 . 1 . . . . . 18 R HN . 17715 1 159 . 1 1 18 18 ARG HA H 1 4.430 0.004 . 1 . . . . . 18 R HA . 17715 1 160 . 1 1 18 18 ARG HB2 H 1 1.290 0.004 . 1 . . . . . 18 R HB1 . 17715 1 161 . 1 1 18 18 ARG HB3 H 1 -0.020 0.004 . 1 . . . . . 18 R HB2 . 17715 1 162 . 1 1 18 18 ARG HG2 H 1 1.100 0.004 . 1 . . . . . 18 R HG1 . 17715 1 163 . 1 1 18 18 ARG HG3 H 1 1.280 0.004 . 1 . . . . . 18 R HG2 . 17715 1 164 . 1 1 18 18 ARG HD2 H 1 3.040 0.004 . 1 . . . . . 18 R HD1 . 17715 1 165 . 1 1 18 18 ARG HD3 H 1 2.940 0.004 . 1 . . . . . 18 R HD2 . 17715 1 166 . 1 1 18 18 ARG C C 13 172.760 0.180 . 1 . . . . . 18 R C . 17715 1 167 . 1 1 18 18 ARG CA C 13 54.130 0.180 . 1 . . . . . 18 R CA . 17715 1 168 . 1 1 18 18 ARG CB C 13 33.990 0.180 . 1 . . . . . 18 R CB . 17715 1 169 . 1 1 18 18 ARG CG C 13 27.300 0.180 . 1 . . . . . 18 R CG . 17715 1 170 . 1 1 18 18 ARG CD C 13 42.840 0.180 . 1 . . . . . 18 R CD . 17715 1 171 . 1 1 18 18 ARG N N 15 128.154 0.140 . 1 . . . . . 18 R N . 17715 1 172 . 1 1 19 19 VAL H H 1 7.805 0.004 . 1 . . . . . 19 V HN . 17715 1 173 . 1 1 19 19 VAL HA H 1 4.960 0.004 . 1 . . . . . 19 V HA . 17715 1 174 . 1 1 19 19 VAL HB H 1 1.830 0.004 . 1 . . . . . 19 V HB . 17715 1 175 . 1 1 19 19 VAL HG11 H 1 0.950 0.004 . 1 . . . . . 19 V HG11 . 17715 1 176 . 1 1 19 19 VAL HG12 H 1 0.950 0.004 . 1 . . . . . 19 V HG12 . 17715 1 177 . 1 1 19 19 VAL HG13 H 1 0.950 0.004 . 1 . . . . . 19 V HG13 . 17715 1 178 . 1 1 19 19 VAL HG21 H 1 0.830 0.004 . 1 . . . . . 19 V HG21 . 17715 1 179 . 1 1 19 19 VAL HG22 H 1 0.830 0.004 . 1 . . . . . 19 V HG22 . 17715 1 180 . 1 1 19 19 VAL HG23 H 1 0.830 0.004 . 1 . . . . . 19 V HG23 . 17715 1 181 . 1 1 19 19 VAL C C 13 177.470 0.180 . 1 . . . . . 19 V C . 17715 1 182 . 1 1 19 19 VAL CA C 13 60.390 0.180 . 1 . . . . . 19 V CA . 17715 1 183 . 1 1 19 19 VAL CB C 13 34.300 0.180 . 1 . . . . . 19 V CB . 17715 1 184 . 1 1 19 19 VAL CG1 C 13 21.060 0.180 . 1 . . . . . 19 V CG1 . 17715 1 185 . 1 1 19 19 VAL CG2 C 13 20.740 0.180 . 1 . . . . . 19 V CG2 . 17715 1 186 . 1 1 19 19 VAL N N 15 116.536 0.140 . 1 . . . . . 19 V N . 17715 1 187 . 1 1 20 20 ASP H H 1 9.271 0.004 . 1 . . . . . 20 D HN . 17715 1 188 . 1 1 20 20 ASP HA H 1 4.970 0.004 . 1 . . . . . 20 D HA . 17715 1 189 . 1 1 20 20 ASP HB2 H 1 2.810 0.004 . 1 . . . . . 20 D HB1 . 17715 1 190 . 1 1 20 20 ASP HB3 H 1 3.470 0.004 . 1 . . . . . 20 D HB2 . 17715 1 191 . 1 1 20 20 ASP C C 13 178.020 0.180 . 1 . . . . . 20 D C . 17715 1 192 . 1 1 20 20 ASP CA C 13 52.930 0.180 . 1 . . . . . 20 D CA . 17715 1 193 . 1 1 20 20 ASP CB C 13 41.190 0.180 . 1 . . . . . 20 D CB . 17715 1 194 . 1 1 20 20 ASP N N 15 127.572 0.140 . 1 . . . . . 20 D N . 17715 1 195 . 1 1 21 21 ASN H H 1 8.541 0.004 . 1 . . . . . 21 N HN . 17715 1 196 . 1 1 21 21 ASN HA H 1 4.490 0.004 . 1 . . . . . 21 N HA . 17715 1 197 . 1 1 21 21 ASN HB2 H 1 2.930 0.004 . 1 . . . . . 21 N HB1 . 17715 1 198 . 1 1 21 21 ASN HB3 H 1 2.980 0.004 . 1 . . . . . 21 N HB2 . 17715 1 199 . 1 1 21 21 ASN C C 13 176.260 0.180 . 1 . . . . . 21 N C . 17715 1 200 . 1 1 21 21 ASN CA C 13 55.470 0.180 . 1 . . . . . 21 N CA . 17715 1 201 . 1 1 21 21 ASN CB C 13 37.240 0.180 . 1 . . . . . 21 N CB . 17715 1 202 . 1 1 21 21 ASN N N 15 115.193 0.140 . 1 . . . . . 21 N N . 17715 1 203 . 1 1 22 22 MET H H 1 8.462 0.004 . 1 . . . . . 22 M HN . 17715 1 204 . 1 1 22 22 MET HA H 1 4.700 0.004 . 1 . . . . . 22 M HA . 17715 1 205 . 1 1 22 22 MET HB2 H 1 2.090 0.004 . 1 . . . . . 22 M HB1 . 17715 1 206 . 1 1 22 22 MET HG2 H 1 2.490 0.004 . 1 . . . . . 22 M HG1 . 17715 1 207 . 1 1 22 22 MET HG3 H 1 2.600 0.004 . 1 . . . . . 22 M HG2 . 17715 1 208 . 1 1 22 22 MET HE1 H 1 2.060 0.004 . 1 . . . . . 22 M HE1 . 17715 1 209 . 1 1 22 22 MET HE2 H 1 2.060 0.004 . 1 . . . . . 22 M HE2 . 17715 1 210 . 1 1 22 22 MET HE3 H 1 2.060 0.004 . 1 . . . . . 22 M HE3 . 17715 1 211 . 1 1 22 22 MET C C 13 176.840 0.180 . 1 . . . . . 22 M C . 17715 1 212 . 1 1 22 22 MET CA C 13 54.610 0.180 . 1 . . . . . 22 M CA . 17715 1 213 . 1 1 22 22 MET CB C 13 33.070 0.180 . 1 . . . . . 22 M CB . 17715 1 214 . 1 1 22 22 MET CG C 13 32.340 0.180 . 1 . . . . . 22 M CG . 17715 1 215 . 1 1 22 22 MET CE C 13 16.840 0.180 . 1 . . . . . 22 M CE . 17715 1 216 . 1 1 22 22 MET N N 15 118.991 0.140 . 1 . . . . . 22 M N . 17715 1 217 . 1 1 23 23 GLY H H 1 8.153 0.004 . 1 . . . . . 23 G HN . 17715 1 218 . 1 1 23 23 GLY HA2 H 1 4.200 0.004 . 2 . . . . . 23 G HA1 . 17715 1 219 . 1 1 23 23 GLY HA3 H 1 3.560 0.004 . 1 . . . . . 23 G HA2 . 17715 1 220 . 1 1 23 23 GLY C C 13 174.430 0.180 . 1 . . . . . 23 G C . 17715 1 221 . 1 1 23 23 GLY CA C 13 45.810 0.180 . 1 . . . . . 23 G CA . 17715 1 222 . 1 1 23 23 GLY N N 15 108.973 0.140 . 1 . . . . . 23 G N . 17715 1 223 . 1 1 24 24 ARG H H 1 8.755 0.004 . 1 . . . . . 24 R HN . 17715 1 224 . 1 1 24 24 ARG HA H 1 4.430 0.004 . 1 . . . . . 24 R HA . 17715 1 225 . 1 1 24 24 ARG HB2 H 1 2.230 0.004 . 1 . . . . . 24 R HB1 . 17715 1 226 . 1 1 24 24 ARG HB3 H 1 1.950 0.004 . 1 . . . . . 24 R HB2 . 17715 1 227 . 1 1 24 24 ARG HG2 H 1 1.640 0.004 . 1 . . . . . 24 R HG1 . 17715 1 228 . 1 1 24 24 ARG HD2 H 1 2.920 0.004 . 1 . . . . . 24 R HD1 . 17715 1 229 . 1 1 24 24 ARG HD3 H 1 3.130 0.004 . 1 . . . . . 24 R HD2 . 17715 1 230 . 1 1 24 24 ARG C C 13 175.750 0.180 . 1 . . . . . 24 R C . 17715 1 231 . 1 1 24 24 ARG CA C 13 56.410 0.180 . 1 . . . . . 24 R CA . 17715 1 232 . 1 1 24 24 ARG CB C 13 30.920 0.180 . 1 . . . . . 24 R CB . 17715 1 233 . 1 1 24 24 ARG CG C 13 27.340 0.180 . 1 . . . . . 24 R CG . 17715 1 234 . 1 1 24 24 ARG CD C 13 43.340 0.180 . 1 . . . . . 24 R CD . 17715 1 235 . 1 1 24 24 ARG N N 15 122.953 0.140 . 1 . . . . . 24 R N . 17715 1 236 . 1 1 25 25 ILE H H 1 8.409 0.004 . 1 . . . . . 25 I HN . 17715 1 237 . 1 1 25 25 ILE HA H 1 4.670 0.004 . 1 . . . . . 25 I HA . 17715 1 238 . 1 1 25 25 ILE HB H 1 1.750 0.004 . 1 . . . . . 25 I HB . 17715 1 239 . 1 1 25 25 ILE HG12 H 1 1.640 0.004 . 1 . . . . . 25 I HG11 . 17715 1 240 . 1 1 25 25 ILE HG13 H 1 1.170 0.004 . 1 . . . . . 25 I HG12 . 17715 1 241 . 1 1 25 25 ILE HG21 H 1 0.820 0.004 . 1 . . . . . 25 I HG21 . 17715 1 242 . 1 1 25 25 ILE HG22 H 1 0.820 0.004 . 1 . . . . . 25 I HG22 . 17715 1 243 . 1 1 25 25 ILE HG23 H 1 0.820 0.004 . 1 . . . . . 25 I HG23 . 17715 1 244 . 1 1 25 25 ILE HD11 H 1 0.880 0.004 . 1 . . . . . 25 I HD11 . 17715 1 245 . 1 1 25 25 ILE HD12 H 1 0.880 0.004 . 1 . . . . . 25 I HD12 . 17715 1 246 . 1 1 25 25 ILE HD13 H 1 0.880 0.004 . 1 . . . . . 25 I HD13 . 17715 1 247 . 1 1 25 25 ILE C C 13 175.780 0.180 . 1 . . . . . 25 I C . 17715 1 248 . 1 1 25 25 ILE CA C 13 60.790 0.180 . 1 . . . . . 25 I CA . 17715 1 249 . 1 1 25 25 ILE CB C 13 38.340 0.180 . 1 . . . . . 25 I CB . 17715 1 250 . 1 1 25 25 ILE CG1 C 13 28.840 0.180 . 1 . . . . . 25 I CG1 . 17715 1 251 . 1 1 25 25 ILE CG2 C 13 13.300 0.180 . 1 . . . . . 25 I CG2 . 17715 1 252 . 1 1 25 25 ILE CD1 C 13 17.340 0.180 . 1 . . . . . 25 I CD1 . 17715 1 253 . 1 1 25 25 ILE N N 15 124.913 0.140 . 1 . . . . . 25 I N . 17715 1 254 . 1 1 26 26 TYR H H 1 8.734 0.004 . 1 . . . . . 26 Y HN . 17715 1 255 . 1 1 26 26 TYR HA H 1 4.690 0.004 . 1 . . . . . 26 Y HA . 17715 1 256 . 1 1 26 26 TYR HB2 H 1 2.350 0.004 . 1 . . . . . 26 Y HB1 . 17715 1 257 . 1 1 26 26 TYR HB3 H 1 2.280 0.004 . 1 . . . . . 26 Y HB2 . 17715 1 258 . 1 1 26 26 TYR C C 13 170.890 0.180 . 1 . . . . . 26 Y C . 17715 1 259 . 1 1 26 26 TYR CA C 13 55.460 0.180 . 1 . . . . . 26 Y CA . 17715 1 260 . 1 1 26 26 TYR CB C 13 39.320 0.180 . 1 . . . . . 26 Y CB . 17715 1 261 . 1 1 26 26 TYR N N 15 124.258 0.140 . 1 . . . . . 26 Y N . 17715 1 262 . 1 1 27 27 TYR H H 1 8.844 0.004 . 1 . . . . . 27 Y HN . 17715 1 263 . 1 1 27 27 TYR HA H 1 5.410 0.004 . 1 . . . . . 27 Y HA . 17715 1 264 . 1 1 27 27 TYR HB2 H 1 2.900 0.004 . 1 . . . . . 27 Y HB1 . 17715 1 265 . 1 1 27 27 TYR HB3 H 1 2.970 0.004 . 1 . . . . . 27 Y HB2 . 17715 1 266 . 1 1 27 27 TYR C C 13 175.040 0.180 . 1 . . . . . 27 Y C . 17715 1 267 . 1 1 27 27 TYR CA C 13 56.460 0.180 . 1 . . . . . 27 Y CA . 17715 1 268 . 1 1 27 27 TYR CB C 13 41.390 0.180 . 1 . . . . . 27 Y CB . 17715 1 269 . 1 1 27 27 TYR N N 15 116.214 0.140 . 1 . . . . . 27 Y N . 17715 1 270 . 1 1 28 28 VAL H H 1 9.032 0.004 . 1 . . . . . 28 V HN . 17715 1 271 . 1 1 28 28 VAL HA H 1 4.890 0.004 . 1 . . . . . 28 V HA . 17715 1 272 . 1 1 28 28 VAL HB H 1 1.720 0.004 . 1 . . . . . 28 V HB . 17715 1 273 . 1 1 28 28 VAL HG11 H 1 0.550 0.004 . 1 . . . . . 28 V HG11 . 17715 1 274 . 1 1 28 28 VAL HG12 H 1 0.550 0.004 . 1 . . . . . 28 V HG12 . 17715 1 275 . 1 1 28 28 VAL HG13 H 1 0.550 0.004 . 1 . . . . . 28 V HG13 . 17715 1 276 . 1 1 28 28 VAL HG21 H 1 0.730 0.004 . 1 . . . . . 28 V HG21 . 17715 1 277 . 1 1 28 28 VAL HG22 H 1 0.730 0.004 . 1 . . . . . 28 V HG22 . 17715 1 278 . 1 1 28 28 VAL HG23 H 1 0.730 0.004 . 1 . . . . . 28 V HG23 . 17715 1 279 . 1 1 28 28 VAL C C 13 173.840 0.180 . 1 . . . . . 28 V C . 17715 1 280 . 1 1 28 28 VAL CA C 13 59.830 0.180 . 1 . . . . . 28 V CA . 17715 1 281 . 1 1 28 28 VAL CB C 13 35.280 0.180 . 1 . . . . . 28 V CB . 17715 1 282 . 1 1 28 28 VAL CG1 C 13 20.400 0.180 . 1 . . . . . 28 V CG1 . 17715 1 283 . 1 1 28 28 VAL CG2 C 13 21.200 0.180 . 1 . . . . . 28 V CG2 . 17715 1 284 . 1 1 28 28 VAL N N 15 120.091 0.140 . 1 . . . . . 28 V N . 17715 1 285 . 1 1 29 29 ASP H H 1 8.076 0.004 . 1 . . . . . 29 D HN . 17715 1 286 . 1 1 29 29 ASP HA H 1 3.830 0.004 . 1 . . . . . 29 D HA . 17715 1 287 . 1 1 29 29 ASP HB2 H 1 1.890 0.004 . 1 . . . . . 29 D HB1 . 17715 1 288 . 1 1 29 29 ASP HB3 H 1 0.350 0.004 . 1 . . . . . 29 D HB2 . 17715 1 289 . 1 1 29 29 ASP C C 13 177.920 0.180 . 1 . . . . . 29 D C . 17715 1 290 . 1 1 29 29 ASP CA C 13 51.700 0.180 . 1 . . . . . 29 D CA . 17715 1 291 . 1 1 29 29 ASP CB C 13 40.130 0.180 . 1 . . . . . 29 D CB . 17715 1 292 . 1 1 29 29 ASP N N 15 126.327 0.140 . 1 . . . . . 29 D N . 17715 1 293 . 1 1 30 30 HIS H H 1 8.829 0.004 . 1 . . . . . 30 H HN . 17715 1 294 . 1 1 30 30 HIS HA H 1 4.150 0.004 . 1 . . . . . 30 H HA . 17715 1 295 . 1 1 30 30 HIS HB2 H 1 3.050 0.004 . 1 . . . . . 30 H HB1 . 17715 1 296 . 1 1 30 30 HIS HB3 H 1 2.990 0.004 . 1 . . . . . 30 H HB2 . 17715 1 297 . 1 1 30 30 HIS C C 13 176.490 0.180 . 1 . . . . . 30 H C . 17715 1 298 . 1 1 30 30 HIS CA C 13 58.450 0.180 . 1 . . . . . 30 H CA . 17715 1 299 . 1 1 30 30 HIS CB C 13 29.530 0.180 . 1 . . . . . 30 H CB . 17715 1 300 . 1 1 30 30 HIS N N 15 123.690 0.140 . 1 . . . . . 30 H N . 17715 1 301 . 1 1 31 31 PHE H H 1 8.288 0.004 . 1 . . . . . 31 F HN . 17715 1 302 . 1 1 31 31 PHE HA H 1 4.540 0.004 . 1 . . . . . 31 F HA . 17715 1 303 . 1 1 31 31 PHE HB2 H 1 3.290 0.004 . 1 . . . . . 31 F HB1 . 17715 1 304 . 1 1 31 31 PHE HB3 H 1 3.200 0.004 . 1 . . . . . 31 F HB2 . 17715 1 305 . 1 1 31 31 PHE C C 13 177.540 0.180 . 1 . . . . . 31 F C . 17715 1 306 . 1 1 31 31 PHE CA C 13 59.650 0.180 . 1 . . . . . 31 F CA . 17715 1 307 . 1 1 31 31 PHE CB C 13 38.280 0.180 . 1 . . . . . 31 F CB . 17715 1 308 . 1 1 31 31 PHE N N 15 117.595 0.140 . 1 . . . . . 31 F N . 17715 1 309 . 1 1 32 32 THR H H 1 7.323 0.004 . 1 . . . . . 32 T HN . 17715 1 310 . 1 1 32 32 THR HA H 1 4.270 0.004 . 1 . . . . . 32 T HA . 17715 1 311 . 1 1 32 32 THR HB H 1 4.150 0.004 . 1 . . . . . 32 T HB . 17715 1 312 . 1 1 32 32 THR HG21 H 1 1.150 0.004 . 1 . . . . . 32 T HG21 . 17715 1 313 . 1 1 32 32 THR HG22 H 1 1.150 0.004 . 1 . . . . . 32 T HG22 . 17715 1 314 . 1 1 32 32 THR HG23 H 1 1.150 0.004 . 1 . . . . . 32 T HG23 . 17715 1 315 . 1 1 32 32 THR C C 13 175.090 0.180 . 1 . . . . . 32 T C . 17715 1 316 . 1 1 32 32 THR CA C 13 62.180 0.180 . 1 . . . . . 32 T CA . 17715 1 317 . 1 1 32 32 THR CB C 13 69.810 0.180 . 1 . . . . . 32 T CB . 17715 1 318 . 1 1 32 32 THR CG2 C 13 21.560 0.180 . 1 . . . . . 32 T CG2 . 17715 1 319 . 1 1 32 32 THR N N 15 107.116 0.140 . 1 . . . . . 32 T N . 17715 1 320 . 1 1 33 33 ARG H H 1 8.010 0.004 . 1 . . . . . 33 R HN . 17715 1 321 . 1 1 33 33 ARG HA H 1 3.830 0.004 . 1 . . . . . 33 R HA . 17715 1 322 . 1 1 33 33 ARG HB2 H 1 2.120 0.004 . 1 . . . . . 33 R HB1 . 17715 1 323 . 1 1 33 33 ARG HB3 H 1 1.450 0.004 . 1 . . . . . 33 R HB2 . 17715 1 324 . 1 1 33 33 ARG HG2 H 1 2.080 0.004 . 1 . . . . . 33 R HG1 . 17715 1 325 . 1 1 33 33 ARG HG3 H 1 1.900 0.004 . 1 . . . . . 33 R HG2 . 17715 1 326 . 1 1 33 33 ARG HD2 H 1 3.140 0.004 . 1 . . . . . 33 R HD1 . 17715 1 327 . 1 1 33 33 ARG HD3 H 1 3.090 0.004 . 1 . . . . . 33 R HD2 . 17715 1 328 . 1 1 33 33 ARG C C 13 175.840 0.180 . 1 . . . . . 33 R C . 17715 1 329 . 1 1 33 33 ARG CA C 13 57.480 0.180 . 1 . . . . . 33 R CA . 17715 1 330 . 1 1 33 33 ARG CB C 13 26.710 0.180 . 1 . . . . . 33 R CB . 17715 1 331 . 1 1 33 33 ARG CG C 13 26.500 0.180 . 1 . . . . . 33 R CG . 17715 1 332 . 1 1 33 33 ARG CD C 13 43.350 0.180 . 1 . . . . . 33 R CD . 17715 1 333 . 1 1 33 33 ARG N N 15 117.595 0.140 . 1 . . . . . 33 R N . 17715 1 334 . 1 1 34 34 THR H H 1 7.497 0.004 . 1 . . . . . 34 T HN . 17715 1 335 . 1 1 34 34 THR HA H 1 4.420 0.004 . 1 . . . . . 34 T HA . 17715 1 336 . 1 1 34 34 THR HB H 1 3.970 0.004 . 1 . . . . . 34 T HB . 17715 1 337 . 1 1 34 34 THR HG21 H 1 1.240 0.004 . 1 . . . . . 34 T HG21 . 17715 1 338 . 1 1 34 34 THR HG22 H 1 1.240 0.004 . 1 . . . . . 34 T HG22 . 17715 1 339 . 1 1 34 34 THR HG23 H 1 1.240 0.004 . 1 . . . . . 34 T HG23 . 17715 1 340 . 1 1 34 34 THR C C 13 173.330 0.180 . 1 . . . . . 34 T C . 17715 1 341 . 1 1 34 34 THR CA C 13 62.540 0.180 . 1 . . . . . 34 T CA . 17715 1 342 . 1 1 34 34 THR CB C 13 70.310 0.180 . 1 . . . . . 34 T CB . 17715 1 343 . 1 1 34 34 THR CG2 C 13 21.300 0.180 . 1 . . . . . 34 T CG2 . 17715 1 344 . 1 1 34 34 THR N N 15 113.911 0.140 . 1 . . . . . 34 T N . 17715 1 345 . 1 1 35 35 THR H H 1 8.345 0.004 . 1 . . . . . 35 T HN . 17715 1 346 . 1 1 35 35 THR HA H 1 5.460 0.004 . 1 . . . . . 35 T HA . 17715 1 347 . 1 1 35 35 THR HB H 1 3.980 0.004 . 1 . . . . . 35 T HB . 17715 1 348 . 1 1 35 35 THR HG21 H 1 1.350 0.004 . 1 . . . . . 35 T HG21 . 17715 1 349 . 1 1 35 35 THR HG22 H 1 1.350 0.004 . 1 . . . . . 35 T HG22 . 17715 1 350 . 1 1 35 35 THR HG23 H 1 1.350 0.004 . 1 . . . . . 35 T HG23 . 17715 1 351 . 1 1 35 35 THR C C 13 174.170 0.180 . 1 . . . . . 35 T C . 17715 1 352 . 1 1 35 35 THR CA C 13 60.820 0.180 . 1 . . . . . 35 T CA . 17715 1 353 . 1 1 35 35 THR CB C 13 70.700 0.180 . 1 . . . . . 35 T CB . 17715 1 354 . 1 1 35 35 THR CG2 C 13 20.000 0.180 . 1 . . . . . 35 T CG2 . 17715 1 355 . 1 1 35 35 THR N N 15 116.690 0.140 . 1 . . . . . 35 T N . 17715 1 356 . 1 1 36 36 THR H H 1 9.226 0.004 . 1 . . . . . 36 T HN . 17715 1 357 . 1 1 36 36 THR HA H 1 4.800 0.004 . 1 . . . . . 36 T HA . 17715 1 358 . 1 1 36 36 THR HB H 1 4.350 0.004 . 1 . . . . . 36 T HB . 17715 1 359 . 1 1 36 36 THR HG1 H 1 4.230 0.004 . 1 . . . . . 36 T HG1 . 17715 1 360 . 1 1 36 36 THR HG21 H 1 1.350 0.004 . 1 . . . . . 36 T HG21 . 17715 1 361 . 1 1 36 36 THR HG22 H 1 1.350 0.004 . 1 . . . . . 36 T HG22 . 17715 1 362 . 1 1 36 36 THR HG23 H 1 1.350 0.004 . 1 . . . . . 36 T HG23 . 17715 1 363 . 1 1 36 36 THR C C 13 172.370 0.180 . 1 . . . . . 36 T C . 17715 1 364 . 1 1 36 36 THR CA C 13 60.070 0.180 . 1 . . . . . 36 T CA . 17715 1 365 . 1 1 36 36 THR CB C 13 70.090 0.180 . 1 . . . . . 36 T CB . 17715 1 366 . 1 1 36 36 THR CG2 C 13 19.840 0.180 . 1 . . . . . 36 T CG2 . 17715 1 367 . 1 1 36 36 THR N N 15 117.840 0.140 . 1 . . . . . 36 T N . 17715 1 368 . 1 1 37 37 TRP H H 1 8.470 0.004 . 1 . . . . . 37 W HN . 17715 1 369 . 1 1 37 37 TRP HA H 1 5.010 0.004 . 1 . . . . . 37 W HA . 17715 1 370 . 1 1 37 37 TRP HB2 H 1 3.680 0.004 . 1 . . . . . 37 W HB1 . 17715 1 371 . 1 1 37 37 TRP HB3 H 1 3.190 0.004 . 1 . . . . . 37 W HB2 . 17715 1 372 . 1 1 37 37 TRP HE1 H 1 10.080 0.004 . 1 . . . . . 37 W HE1 . 17715 1 373 . 1 1 37 37 TRP C C 13 176.420 0.180 . 1 . . . . . 37 W C . 17715 1 374 . 1 1 37 37 TRP CA C 13 58.150 0.180 . 1 . . . . . 37 W CA . 17715 1 375 . 1 1 37 37 TRP CB C 13 30.340 0.180 . 1 . . . . . 37 W CB . 17715 1 376 . 1 1 37 37 TRP N N 15 124.388 0.140 . 1 . . . . . 37 W N . 17715 1 377 . 1 1 37 37 TRP NE1 N 15 129.440 0.140 . 1 . . . . . 37 W NE1 . 17715 1 378 . 1 1 38 38 GLN H H 1 8.217 0.004 . 1 . . . . . 38 Q HN . 17715 1 379 . 1 1 38 38 GLN HA H 1 4.480 0.004 . 1 . . . . . 38 Q HA . 17715 1 380 . 1 1 38 38 GLN HB2 H 1 1.920 0.004 . 1 . . . . . 38 Q HB1 . 17715 1 381 . 1 1 38 38 GLN HB3 H 1 1.870 0.004 . 1 . . . . . 38 Q HB2 . 17715 1 382 . 1 1 38 38 GLN HG2 H 1 2.210 0.004 . 1 . . . . . 38 Q HG1 . 17715 1 383 . 1 1 38 38 GLN C C 13 174.330 0.180 . 1 . . . . . 38 Q C . 17715 1 384 . 1 1 38 38 GLN CA C 13 54.840 0.180 . 1 . . . . . 38 Q CA . 17715 1 385 . 1 1 38 38 GLN CB C 13 30.200 0.180 . 1 . . . . . 38 Q CB . 17715 1 386 . 1 1 38 38 GLN CG C 13 33.430 0.180 . 1 . . . . . 38 Q CG . 17715 1 387 . 1 1 38 38 GLN N N 15 120.776 0.140 . 1 . . . . . 38 Q N . 17715 1 388 . 1 1 39 39 ARG H H 1 8.400 0.004 . 1 . . . . . 39 R HN . 17715 1 389 . 1 1 39 39 ARG C C 13 174.360 0.180 . 1 . . . . . 39 R C . 17715 1 390 . 1 1 39 39 ARG CA C 13 54.410 0.180 . 1 . . . . . 39 R CA . 17715 1 391 . 1 1 39 39 ARG CB C 13 30.340 0.180 . 1 . . . . . 39 R CB . 17715 1 392 . 1 1 39 39 ARG N N 15 126.671 0.140 . 1 . . . . . 39 R N . 17715 1 393 . 1 1 40 40 PRO HA H 1 4.040 0.004 . 1 . . . . . 40 P HA . 17715 1 394 . 1 1 40 40 PRO HB2 H 1 0.820 0.004 . 1 . . . . . 40 P HB1 . 17715 1 395 . 1 1 40 40 PRO HG2 H 1 0.280 0.004 . 1 . . . . . 40 P HG1 . 17715 1 396 . 1 1 40 40 PRO HG3 H 1 0.740 0.004 . 1 . . . . . 40 P HG2 . 17715 1 397 . 1 1 40 40 PRO HD2 H 1 2.350 0.004 . 1 . . . . . 40 P HD1 . 17715 1 398 . 1 1 40 40 PRO HD3 H 1 2.570 0.004 . 1 . . . . . 40 P HD2 . 17715 1 399 . 1 1 40 40 PRO C C 13 175.760 0.180 . 1 . . . . . 40 P C . 17715 1 400 . 1 1 40 40 PRO CA C 13 62.300 0.180 . 1 . . . . . 40 P CA . 17715 1 401 . 1 1 40 40 PRO CB C 13 31.420 0.180 . 1 . . . . . 40 P CB . 17715 1 402 . 1 1 40 40 PRO CG C 13 26.200 0.180 . 1 . . . . . 40 P CG . 17715 1 403 . 1 1 40 40 PRO CD C 13 50.200 0.180 . 1 . . . . . 40 P CD . 17715 1 404 . 1 1 41 41 THR H H 1 7.927 0.004 . 1 . . . . . 41 T HN . 17715 1 405 . 1 1 41 41 THR HA H 1 4.270 0.004 . 1 . . . . . 41 T HA . 17715 1 406 . 1 1 41 41 THR HB H 1 5.230 0.004 . 1 . . . . . 41 T HB . 17715 1 407 . 1 1 41 41 THR C C 13 174.610 0.180 . 1 . . . . . 41 T C . 17715 1 408 . 1 1 41 41 THR CA C 13 60.450 0.180 . 1 . . . . . 41 T CA . 17715 1 409 . 1 1 41 41 THR CB C 13 70.580 0.180 . 1 . . . . . 41 T CB . 17715 1 410 . 1 1 41 41 THR N N 15 111.875 0.140 . 1 . . . . . 41 T N . 17715 1 411 . 1 1 42 42 LEU H H 1 8.407 0.004 . 1 . . . . . 42 L HN . 17715 1 412 . 1 1 42 42 LEU HA H 1 4.240 0.004 . 1 . . . . . 42 L HA . 17715 1 413 . 1 1 42 42 LEU HB2 H 1 1.590 0.004 . 1 . . . . . 42 L HB1 . 17715 1 414 . 1 1 42 42 LEU HG H 1 1.590 0.004 . 1 . . . . . 42 L HG . 17715 1 415 . 1 1 42 42 LEU HD11 H 1 0.880 0.004 . 1 . . . . . 42 L HD11 . 17715 1 416 . 1 1 42 42 LEU HD12 H 1 0.880 0.004 . 1 . . . . . 42 L HD12 . 17715 1 417 . 1 1 42 42 LEU HD13 H 1 0.880 0.004 . 1 . . . . . 42 L HD13 . 17715 1 418 . 1 1 42 42 LEU HD21 H 1 0.840 0.004 . 1 . . . . . 42 L HD21 . 17715 1 419 . 1 1 42 42 LEU HD22 H 1 0.840 0.004 . 1 . . . . . 42 L HD22 . 17715 1 420 . 1 1 42 42 LEU HD23 H 1 0.840 0.004 . 1 . . . . . 42 L HD23 . 17715 1 421 . 1 1 42 42 LEU C C 13 177.720 0.180 . 1 . . . . . 42 L C . 17715 1 422 . 1 1 42 42 LEU CA C 13 55.990 0.180 . 1 . . . . . 42 L CA . 17715 1 423 . 1 1 42 42 LEU CB C 13 42.270 0.180 . 1 . . . . . 42 L CB . 17715 1 424 . 1 1 42 42 LEU CG C 13 26.800 0.180 . 1 . . . . . 42 L CG . 17715 1 425 . 1 1 42 42 LEU CD1 C 13 24.900 0.180 . 1 . . . . . 42 L CD1 . 17715 1 426 . 1 1 42 42 LEU CD2 C 13 23.670 0.180 . 1 . . . . . 42 L CD2 . 17715 1 427 . 1 1 42 42 LEU N N 15 123.199 0.140 . 1 . . . . . 42 L N . 17715 1 428 . 1 1 43 43 GLU H H 1 8.439 0.004 . 1 . . . . . 43 E HN . 17715 1 429 . 1 1 43 43 GLU HA H 1 4.240 0.004 . 1 . . . . . 43 E HA . 17715 1 430 . 1 1 43 43 GLU HB2 H 1 1.980 0.004 . 1 . . . . . 43 E HB1 . 17715 1 431 . 1 1 43 43 GLU HB3 H 1 2.030 0.004 . 1 . . . . . 43 E HB2 . 17715 1 432 . 1 1 43 43 GLU HG2 H 1 2.260 0.004 . 1 . . . . . 43 E HG1 . 17715 1 433 . 1 1 43 43 GLU C C 13 176.960 0.180 . 1 . . . . . 43 E C . 17715 1 434 . 1 1 43 43 GLU CA C 13 57.370 0.180 . 1 . . . . . 43 E CA . 17715 1 435 . 1 1 43 43 GLU CB C 13 31.000 0.180 . 1 . . . . . 43 E CB . 17715 1 436 . 1 1 43 43 GLU CG C 13 35.840 0.180 . 1 . . . . . 43 E CG . 17715 1 437 . 1 1 43 43 GLU N N 15 120.185 0.140 . 1 . . . . . 43 E N . 17715 1 438 . 1 1 44 44 SER H H 1 8.240 0.004 . 1 . . . . . 44 S HN . 17715 1 439 . 1 1 44 44 SER HA H 1 4.380 0.004 . 1 . . . . . 44 S HA . 17715 1 440 . 1 1 44 44 SER HB2 H 1 3.850 0.004 . 1 . . . . . 44 S HB1 . 17715 1 441 . 1 1 44 44 SER HB3 H 1 3.900 0.004 . 1 . . . . . 44 S HB2 . 17715 1 442 . 1 1 44 44 SER C C 13 174.900 0.180 . 1 . . . . . 44 S C . 17715 1 443 . 1 1 44 44 SER CA C 13 59.090 0.180 . 1 . . . . . 44 S CA . 17715 1 444 . 1 1 44 44 SER CB C 13 63.550 0.180 . 1 . . . . . 44 S CB . 17715 1 445 . 1 1 44 44 SER N N 15 116.938 0.140 . 1 . . . . . 44 S N . 17715 1 446 . 1 1 45 45 VAL H H 1 7.970 0.004 . 1 . . . . . 45 V HN . 17715 1 447 . 1 1 45 45 VAL HA H 1 4.140 0.004 . 1 . . . . . 45 V HA . 17715 1 448 . 1 1 45 45 VAL HB H 1 2.120 0.004 . 1 . . . . . 45 V HB . 17715 1 449 . 1 1 45 45 VAL HG11 H 1 0.910 0.004 . 1 . . . . . 45 V HG11 . 17715 1 450 . 1 1 45 45 VAL HG12 H 1 0.910 0.004 . 1 . . . . . 45 V HG12 . 17715 1 451 . 1 1 45 45 VAL HG13 H 1 0.910 0.004 . 1 . . . . . 45 V HG13 . 17715 1 452 . 1 1 45 45 VAL HG21 H 1 0.930 0.004 . 1 . . . . . 45 V HG21 . 17715 1 453 . 1 1 45 45 VAL HG22 H 1 0.930 0.004 . 1 . . . . . 45 V HG22 . 17715 1 454 . 1 1 45 45 VAL HG23 H 1 0.930 0.004 . 1 . . . . . 45 V HG23 . 17715 1 455 . 1 1 45 45 VAL C C 13 176.140 0.180 . 1 . . . . . 45 V C . 17715 1 456 . 1 1 45 45 VAL CA C 13 62.560 0.180 . 1 . . . . . 45 V CA . 17715 1 457 . 1 1 45 45 VAL CB C 13 32.470 0.180 . 1 . . . . . 45 V CB . 17715 1 458 . 1 1 45 45 VAL CG1 C 13 21.230 0.180 . 1 . . . . . 45 V CG1 . 17715 1 459 . 1 1 45 45 VAL CG2 C 13 20.760 0.180 . 1 . . . . . 45 V CG2 . 17715 1 460 . 1 1 45 45 VAL N N 15 120.902 0.140 . 1 . . . . . 45 V N . 17715 1 461 . 1 1 46 46 ARG H H 1 8.189 0.004 . 1 . . . . . 46 R HN . 17715 1 462 . 1 1 46 46 ARG HA H 1 4.270 0.004 . 1 . . . . . 46 R HA . 17715 1 463 . 1 1 46 46 ARG HB2 H 1 1.660 0.004 . 1 . . . . . 46 R HB1 . 17715 1 464 . 1 1 46 46 ARG HG2 H 1 1.490 0.004 . 1 . . . . . 46 R HG1 . 17715 1 465 . 1 1 46 46 ARG HD2 H 1 3.100 0.004 . 1 . . . . . 46 R HD1 . 17715 1 466 . 1 1 46 46 ARG C C 13 175.620 0.180 . 1 . . . . . 46 R C . 17715 1 467 . 1 1 46 46 ARG CA C 13 56.090 0.180 . 1 . . . . . 46 R CA . 17715 1 468 . 1 1 46 46 ARG CB C 13 30.910 0.180 . 1 . . . . . 46 R CB . 17715 1 469 . 1 1 46 46 ARG CG C 13 27.500 0.180 . 1 . . . . . 46 R CG . 17715 1 470 . 1 1 46 46 ARG CD C 13 43.100 0.180 . 1 . . . . . 46 R CD . 17715 1 471 . 1 1 46 46 ARG N N 15 124.064 0.140 . 1 . . . . . 46 R N . 17715 1 472 . 1 1 47 47 ASN H H 1 8.307 0.004 . 1 . . . . . 47 N HN . 17715 1 473 . 1 1 47 47 ASN HA H 1 4.690 0.004 . 1 . . . . . 47 N HA . 17715 1 474 . 1 1 47 47 ASN HB2 H 1 2.710 0.004 . 1 . . . . . 47 N HB1 . 17715 1 475 . 1 1 47 47 ASN HB3 H 1 2.660 0.004 . 1 . . . . . 47 N HB2 . 17715 1 476 . 1 1 47 47 ASN C C 13 174.710 0.180 . 1 . . . . . 47 N C . 17715 1 477 . 1 1 47 47 ASN CA C 13 53.280 0.180 . 1 . . . . . 47 N CA . 17715 1 478 . 1 1 47 47 ASN CB C 13 38.950 0.180 . 1 . . . . . 47 N CB . 17715 1 479 . 1 1 47 47 ASN N N 15 120.015 0.140 . 1 . . . . . 47 N N . 17715 1 480 . 1 1 48 48 TYR H H 1 8.093 0.004 . 1 . . . . . 48 Y HN . 17715 1 481 . 1 1 48 48 TYR HA H 1 4.570 0.004 . 1 . . . . . 48 Y HA . 17715 1 482 . 1 1 48 48 TYR HB2 H 1 3.110 0.004 . 1 . . . . . 48 Y HB1 . 17715 1 483 . 1 1 48 48 TYR HB3 H 1 2.910 0.004 . 1 . . . . . 48 Y HB2 . 17715 1 484 . 1 1 48 48 TYR C C 13 174.830 0.180 . 1 . . . . . 48 Y C . 17715 1 485 . 1 1 48 48 TYR CA C 13 57.960 0.180 . 1 . . . . . 48 Y CA . 17715 1 486 . 1 1 48 48 TYR CB C 13 38.640 0.180 . 1 . . . . . 48 Y CB . 17715 1 487 . 1 1 48 48 TYR N N 15 120.380 0.140 . 1 . . . . . 48 Y N . 17715 1 488 . 1 1 49 49 GLU H H 1 7.881 0.004 . 1 . . . . . 49 E HN . 17715 1 489 . 1 1 49 49 GLU HA H 1 4.100 0.004 . 1 . . . . . 49 E HA . 17715 1 490 . 1 1 49 49 GLU HB2 H 1 2.140 0.004 . 1 . . . . . 49 E HB1 . 17715 1 491 . 1 1 49 49 GLU HB3 H 1 1.900 0.004 . 1 . . . . . 49 E HB2 . 17715 1 492 . 1 1 49 49 GLU HG2 H 1 1.860 0.004 . 1 . . . . . 49 E HG1 . 17715 1 493 . 1 1 49 49 GLU HG3 H 1 2.030 0.004 . 1 . . . . . 49 E HG2 . 17715 1 494 . 1 1 49 49 GLU C C 13 178.440 0.180 . 1 . . . . . 49 E C . 17715 1 495 . 1 1 49 49 GLU CA C 13 58.100 0.180 . 1 . . . . . 49 E CA . 17715 1 496 . 1 1 49 49 GLU CB C 13 31.270 0.180 . 1 . . . . . 49 E CB . 17715 1 497 . 1 1 49 49 GLU CG C 13 36.540 0.180 . 1 . . . . . 49 E CG . 17715 1 498 . 1 1 49 49 GLU N N 15 126.630 0.140 . 1 . . . . . 49 E N . 17715 1 stop_ save_