data_15559 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15559 _Entry.Title ; NS4A(40-69) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-11-19 _Entry.Accession_date 2007-11-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Roland Montserret . . . 15559 2 Francois Penin . . . 15559 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15559 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . CNRS . 15559 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane associated segment' . 15559 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15559 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 106 15559 '1H chemical shifts' 226 15559 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 . . 2009-05-26 2007-11-19 update BMRB 'complete entry citation' 15559 1 . . 2009-05-14 2007-11-19 original author 'original release' 15559 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JXF 'BMRB Entry Tracking System' 15559 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15559 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19357161 _Citation.Full_citation . _Citation.Title 'Identification of a novel determinant for membrane association in hepatitis C virus nonstructural protein 4B' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 83 _Citation.Journal_issue 12 _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 6257 _Citation.Page_last 6268 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jerome Gouttenoire . . . 15559 1 2 Valerie Castet . . . 15559 1 3 Roland Montserret . . . 15559 1 4 Naveen Arora . . . 15559 1 5 Vincent Raussens . . . 15559 1 6 Jean-Marie Ruysschaert . . . 15559 1 7 Eric Diesis . . . 15559 1 8 Hubert Blum . E. . 15559 1 9 Francois Penin . . . 15559 1 10 Darius Moradpour . . . 15559 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HCV 15559 1 'Membrane association' 15559 1 NS4B 15559 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15559 _Assembly.ID 1 _Assembly.Name NS4B _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 $NS4B(40-69) A . yes native no no . . . 15559 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS4B(40-69) _Entity.Sf_category entity _Entity.Sf_framecode NS4B(40-69) _Entity.Entry_ID 15559 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NS4B(40-69) _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 ; QTNWQKLEVFWAKHMWNFIS GIQYLAGLST ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq NS4B(40-69) _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment NS4B(40-69) _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3601.153 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JXF . "The Solution Structure Of Hcv Ns4b(40-69)" . . . . . 100.00 30 100.00 100.00 3.95e-12 . . . . 15559 1 2 no GB AAA45534 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 100.00 3011 100.00 100.00 1.38e-12 . . . . 15559 1 3 no GB AAB00217 . "NS4 protein, partial [Hepatitis C virus]" . . . . . 70.00 198 100.00 100.00 9.71e-06 . . . . 15559 1 4 no GB AAB00219 . "NS4 protein, partial [Hepatitis C virus]" . . . . . 66.67 197 100.00 100.00 8.71e-05 . . . . 15559 1 5 no GB AAB00224 . "NS4 protein, partial [Hepatitis C virus]" . . . . . 56.67 191 100.00 100.00 1.74e-02 . . . . 15559 1 6 no GB AAB66324 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 100.00 3011 100.00 100.00 1.56e-12 . . . . 15559 1 7 no REF NP_671491 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3011 100.00 100.00 1.56e-12 . . . . 15559 1 8 no REF NP_751926 . "NS4B protein [Hepatitis C virus]" . . . . . 100.00 261 100.00 100.00 1.76e-12 . . . . 15559 1 9 no SP P27958 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3011 100.00 100.00 1.38e-12 . . . . 15559 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'membrane association segment' 15559 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 . GLN . 15559 1 2 . THR . 15559 1 3 . ASN . 15559 1 4 . TRP . 15559 1 5 . GLN . 15559 1 6 . LYS . 15559 1 7 . LEU . 15559 1 8 . GLU . 15559 1 9 . VAL . 15559 1 10 . PHE . 15559 1 11 . TRP . 15559 1 12 . ALA . 15559 1 13 . LYS . 15559 1 14 . HIS . 15559 1 15 . MET . 15559 1 16 . TRP . 15559 1 17 . ASN . 15559 1 18 . PHE . 15559 1 19 . ILE . 15559 1 20 . SER . 15559 1 21 . GLY . 15559 1 22 . ILE . 15559 1 23 . GLN . 15559 1 24 . TYR . 15559 1 25 . LEU . 15559 1 26 . ALA . 15559 1 27 . GLY . 15559 1 28 . LEU . 15559 1 29 . SER . 15559 1 30 . THR . 15559 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 . GLN 1 1 15559 1 . THR 2 2 15559 1 . ASN 3 3 15559 1 . TRP 4 4 15559 1 . GLN 5 5 15559 1 . LYS 6 6 15559 1 . LEU 7 7 15559 1 . GLU 8 8 15559 1 . VAL 9 9 15559 1 . PHE 10 10 15559 1 . TRP 11 11 15559 1 . ALA 12 12 15559 1 . LYS 13 13 15559 1 . HIS 14 14 15559 1 . MET 15 15 15559 1 . TRP 16 16 15559 1 . ASN 17 17 15559 1 . PHE 18 18 15559 1 . ILE 19 19 15559 1 . SER 20 20 15559 1 . GLY 21 21 15559 1 . ILE 22 22 15559 1 . GLN 23 23 15559 1 . TYR 24 24 15559 1 . LEU 25 25 15559 1 . ALA 26 26 15559 1 . GLY 27 27 15559 1 . LEU 28 28 15559 1 . SER 29 29 15559 1 . THR 30 30 15559 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 15559 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NS4B(40-69) . 11103 virus . 'Hepatitis C Virus' . . . . Viruses . Hepacivirus 'Hepatitis C virus' . . . . . . . . . . . . . . . . . 'genotype 1a' . . 15559 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 15559 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NS4B(40-69) . 'chemical synthesis' none . . . . . . . . . . . . . . . . . . . . . none . . . 'Free N and C termini' . . 15559 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15559 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 NS4B(40-69) 'natural abundance' . . 1 $NS4B(40-69) . . 1 . . mM . . . . 15559 1 2 'Trifluoro Ethanol D2OH' 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 15559 1 3 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 15559 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 15559 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 15559 1 pressure 1 . atm 15559 1 temperature 298 . K 15559 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15559 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15559 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15559 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15559 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15559 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15559 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15559 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15559 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15559 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15559 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15559 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UnityPlus . 500 . . . 15559 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 15559 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15559 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15559 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15559 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 15559 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'direct reference to internal DSS' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 internal direct 1.0 none none none . . none 0 . . 15559 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 none none none . . none 0 . . 15559 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 15559 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 15559 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 15559 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN H H 1 7.80 0.01 . 1 . . . . 1 GLN H . 15559 1 2 . 1 1 1 1 GLN HA H 1 4.41 0.01 . 1 . . . . 1 GLN HA . 15559 1 3 . 1 1 1 1 GLN HB2 H 1 2.12 0.01 . 2 . . . . 1 GLN HB2 . 15559 1 4 . 1 1 1 1 GLN HB3 H 1 2.46 0.01 . 2 . . . . 1 GLN HB3 . 15559 1 5 . 1 1 1 1 GLN HG2 H 1 2.38 0.01 . 1 . . . . 1 GLN HG2 . 15559 1 6 . 1 1 1 1 GLN HG3 H 1 2.38 0.01 . 1 . . . . 1 GLN HG3 . 15559 1 7 . 1 1 1 1 GLN CB C 13 27.68 0.03 . 1 . . . . 1 GLN CB . 15559 1 8 . 1 1 1 1 GLN CG C 13 31.68 0.03 . 1 . . . . 1 GLN CG . 15559 1 9 . 1 1 2 2 THR H H 1 8.35 0.01 . 1 . . . . 2 THR H . 15559 1 10 . 1 1 2 2 THR HA H 1 4.40 0.01 . 1 . . . . 2 THR HA . 15559 1 11 . 1 1 2 2 THR HB H 1 4.32 0.01 . 1 . . . . 2 THR HB . 15559 1 12 . 1 1 2 2 THR HG21 H 1 1.22 0.01 . 1 . . . . 2 THR HG2 . 15559 1 13 . 1 1 2 2 THR HG22 H 1 1.22 0.01 . 1 . . . . 2 THR HG2 . 15559 1 14 . 1 1 2 2 THR HG23 H 1 1.22 0.01 . 1 . . . . 2 THR HG2 . 15559 1 15 . 1 1 2 2 THR CG2 C 13 21.22 0.03 . 1 . . . . 2 THR CG2 . 15559 1 16 . 1 1 3 3 ASN H H 1 8.72 0.01 . 1 . . . . 3 ASN H . 15559 1 17 . 1 1 3 3 ASN HA H 1 4.59 0.01 . 1 . . . . 3 ASN HA . 15559 1 18 . 1 1 3 3 ASN HB2 H 1 2.85 0.01 . 1 . . . . 3 ASN HB2 . 15559 1 19 . 1 1 3 3 ASN HB3 H 1 2.85 0.01 . 1 . . . . 3 ASN HB3 . 15559 1 20 . 1 1 3 3 ASN CB C 13 37.44 0.03 . 1 . . . . 3 ASN CB . 15559 1 21 . 1 1 4 4 TRP H H 1 7.79 0.01 . 1 . . . . 4 TRP H . 15559 1 22 . 1 1 4 4 TRP HA H 1 4.54 0.01 . 1 . . . . 4 TRP HA . 15559 1 23 . 1 1 4 4 TRP HB2 H 1 3.33 0.01 . 2 . . . . 4 TRP HB2 . 15559 1 24 . 1 1 4 4 TRP HB3 H 1 3.39 0.01 . 2 . . . . 4 TRP HB3 . 15559 1 25 . 1 1 4 4 TRP HD1 H 1 7.32 0.01 . 1 . . . . 4 TRP HD1 . 15559 1 26 . 1 1 4 4 TRP HE3 H 1 7.57 0.01 . 1 . . . . 4 TRP HE3 . 15559 1 27 . 1 1 4 4 TRP HZ2 H 1 7.51 0.01 . 1 . . . . 4 TRP HZ2 . 15559 1 28 . 1 1 4 4 TRP HZ3 H 1 7.17 0.01 . 1 . . . . 4 TRP HZ3 . 15559 1 29 . 1 1 4 4 TRP HH2 H 1 7.26 0.01 . 1 . . . . 4 TRP HH2 . 15559 1 30 . 1 1 4 4 TRP CB C 13 28.71 0.03 . 1 . . . . 4 TRP CB . 15559 1 31 . 1 1 4 4 TRP CD1 C 13 126.97 0.03 . 1 . . . . 4 TRP CD1 . 15559 1 32 . 1 1 4 4 TRP CE3 C 13 120.72 0.03 . 1 . . . . 4 TRP CE3 . 15559 1 33 . 1 1 4 4 TRP CZ2 C 13 114.45 0.03 . 1 . . . . 4 TRP CZ2 . 15559 1 34 . 1 1 4 4 TRP CZ3 C 13 122.27 0.03 . 1 . . . . 4 TRP CZ3 . 15559 1 35 . 1 1 4 4 TRP CH2 C 13 124.77 0.03 . 1 . . . . 4 TRP CH2 . 15559 1 36 . 1 1 5 5 GLN H H 1 7.73 0.01 . 1 . . . . 5 GLN H . 15559 1 37 . 1 1 5 5 GLN HA H 1 3.98 0.01 . 1 . . . . 5 GLN HA . 15559 1 38 . 1 1 5 5 GLN HB2 H 1 1.97 0.01 . 2 . . . . 5 GLN HB2 . 15559 1 39 . 1 1 5 5 GLN HB3 H 1 2.15 0.01 . 2 . . . . 5 GLN HB3 . 15559 1 40 . 1 1 5 5 GLN HG2 H 1 1.97 0.01 . 2 . . . . 5 GLN HG2 . 15559 1 41 . 1 1 5 5 GLN HG3 H 1 2.24 0.01 . 2 . . . . 5 GLN HG3 . 15559 1 42 . 1 1 5 5 GLN CB C 13 28.39 0.03 . 1 . . . . 5 GLN CB . 15559 1 43 . 1 1 5 5 GLN CG C 13 34.51 0.03 . 1 . . . . 5 GLN CG . 15559 1 44 . 1 1 6 6 LYS H H 1 7.82 0.01 . 1 . . . . 6 LYS H . 15559 1 45 . 1 1 6 6 LYS HA H 1 3.98 0.01 . 1 . . . . 6 LYS HA . 15559 1 46 . 1 1 6 6 LYS HB2 H 1 1.95 0.01 . 2 . . . . 6 LYS HB2 . 15559 1 47 . 1 1 6 6 LYS HB3 H 1 1.88 0.01 . 2 . . . . 6 LYS HB3 . 15559 1 48 . 1 1 6 6 LYS HD2 H 1 1.73 0.01 . 1 . . . . 6 LYS HD2 . 15559 1 49 . 1 1 6 6 LYS HD3 H 1 1.73 0.01 . 1 . . . . 6 LYS HD3 . 15559 1 50 . 1 1 6 6 LYS HE2 H 1 2.95 0.01 . 1 . . . . 6 LYS HE2 . 15559 1 51 . 1 1 6 6 LYS HE3 H 1 2.95 0.01 . 1 . . . . 6 LYS HE3 . 15559 1 52 . 1 1 6 6 LYS HG2 H 1 1.39 0.01 . 2 . . . . 6 LYS HG2 . 15559 1 53 . 1 1 6 6 LYS HG3 H 1 1.64 0.01 . 2 . . . . 6 LYS HG3 . 15559 1 54 . 1 1 6 6 LYS HZ1 H 1 7.62 0.01 . 1 . . . . 6 LYS HZ . 15559 1 55 . 1 1 6 6 LYS HZ2 H 1 7.62 0.01 . 1 . . . . 6 LYS HZ . 15559 1 56 . 1 1 6 6 LYS HZ3 H 1 7.62 0.01 . 1 . . . . 6 LYS HZ . 15559 1 57 . 1 1 6 6 LYS CB C 13 32.44 0.03 . 1 . . . . 6 LYS CB . 15559 1 58 . 1 1 6 6 LYS CD C 13 29.71 0.03 . 1 . . . . 6 LYS CD . 15559 1 59 . 1 1 6 6 LYS CE C 13 42.14 0.03 . 1 . . . . 6 LYS CE . 15559 1 60 . 1 1 6 6 LYS CG C 13 25.79 0.03 . 1 . . . . 6 LYS CG . 15559 1 61 . 1 1 7 7 LEU H H 1 7.82 0.01 . 1 . . . . 7 LEU H . 15559 1 62 . 1 1 7 7 LEU HA H 1 4.19 0.01 . 1 . . . . 7 LEU HA . 15559 1 63 . 1 1 7 7 LEU HB2 H 1 1.72 0.01 . 2 . . . . 7 LEU HB2 . 15559 1 64 . 1 1 7 7 LEU HB3 H 1 1.80 0.01 . 2 . . . . 7 LEU HB3 . 15559 1 65 . 1 1 7 7 LEU HD11 H 1 0.93 0.01 . 1 . . . . 7 LEU HD1 . 15559 1 66 . 1 1 7 7 LEU HD12 H 1 0.93 0.01 . 1 . . . . 7 LEU HD1 . 15559 1 67 . 1 1 7 7 LEU HD13 H 1 0.93 0.01 . 1 . . . . 7 LEU HD1 . 15559 1 68 . 1 1 7 7 LEU HD21 H 1 0.88 0.01 . 1 . . . . 7 LEU HD2 . 15559 1 69 . 1 1 7 7 LEU HD22 H 1 0.88 0.01 . 1 . . . . 7 LEU HD2 . 15559 1 70 . 1 1 7 7 LEU HD23 H 1 0.88 0.01 . 1 . . . . 7 LEU HD2 . 15559 1 71 . 1 1 7 7 LEU HG H 1 1.72 0.01 . 1 . . . . 7 LEU HG . 15559 1 72 . 1 1 7 7 LEU CA C 13 57.96 0.03 . 1 . . . . 7 LEU CA . 15559 1 73 . 1 1 7 7 LEU CB C 13 41.81 0.03 . 1 . . . . 7 LEU CB . 15559 1 74 . 1 1 7 7 LEU CD1 C 13 24.37 0.03 . 2 . . . . 7 LEU CD1 . 15559 1 75 . 1 1 7 7 LEU CD2 C 13 23.44 0.03 . 2 . . . . 7 LEU CD2 . 15559 1 76 . 1 1 7 7 LEU CG C 13 26.98 0.03 . 1 . . . . 7 LEU CG . 15559 1 77 . 1 1 8 8 GLU H H 1 8.15 0.01 . 1 . . . . 8 GLU H . 15559 1 78 . 1 1 8 8 GLU HA H 1 4.19 0.01 . 1 . . . . 8 GLU HA . 15559 1 79 . 1 1 8 8 GLU HB2 H 1 2.24 0.01 . 2 . . . . 8 GLU HB2 . 15559 1 80 . 1 1 8 8 GLU HB3 H 1 2.32 0.01 . 2 . . . . 8 GLU HB3 . 15559 1 81 . 1 1 8 8 GLU HG2 H 1 2.44 0.01 . 2 . . . . 8 GLU HG2 . 15559 1 82 . 1 1 8 8 GLU HG3 H 1 2.63 0.01 . 2 . . . . 8 GLU HG3 . 15559 1 83 . 1 1 8 8 GLU CA C 13 59.70 0.03 . 1 . . . . 8 GLU CA . 15559 1 84 . 1 1 8 8 GLU CB C 13 27.96 0.03 . 1 . . . . 8 GLU CB . 15559 1 85 . 1 1 8 8 GLU CG C 13 33.01 0.03 . 1 . . . . 8 GLU CG . 15559 1 86 . 1 1 9 9 VAL H H 1 8.03 0.01 . 1 . . . . 9 VAL H . 15559 1 87 . 1 1 9 9 VAL HA H 1 3.80 0.01 . 1 . . . . 9 VAL HA . 15559 1 88 . 1 1 9 9 VAL HB H 1 2.25 0.01 . 1 . . . . 9 VAL HB . 15559 1 89 . 1 1 9 9 VAL HG11 H 1 1.16 0.01 . 1 . . . . 9 VAL HG1 . 15559 1 90 . 1 1 9 9 VAL HG12 H 1 1.16 0.01 . 1 . . . . 9 VAL HG1 . 15559 1 91 . 1 1 9 9 VAL HG13 H 1 1.16 0.01 . 1 . . . . 9 VAL HG1 . 15559 1 92 . 1 1 9 9 VAL HG21 H 1 1.02 0.01 . 1 . . . . 9 VAL HG2 . 15559 1 93 . 1 1 9 9 VAL HG22 H 1 1.02 0.01 . 1 . . . . 9 VAL HG2 . 15559 1 94 . 1 1 9 9 VAL HG23 H 1 1.02 0.01 . 1 . . . . 9 VAL HG2 . 15559 1 95 . 1 1 9 9 VAL CA C 13 66.86 0.03 . 1 . . . . 9 VAL CA . 15559 1 96 . 1 1 9 9 VAL CB C 13 34.48 0.03 . 1 . . . . 9 VAL CB . 15559 1 97 . 1 1 9 9 VAL CG1 C 13 22.22 0.03 . 2 . . . . 9 VAL CG1 . 15559 1 98 . 1 1 9 9 VAL CG2 C 13 20.82 0.03 . 2 . . . . 9 VAL CG2 . 15559 1 99 . 1 1 10 10 PHE H H 1 8.29 0.01 . 1 . . . . 10 PHE H . 15559 1 100 . 1 1 10 10 PHE HA H 1 4.25 0.01 . 1 . . . . 10 PHE HA . 15559 1 101 . 1 1 10 10 PHE HB2 H 1 3.33 0.01 . 2 . . . . 10 PHE HB2 . 15559 1 102 . 1 1 10 10 PHE HB3 H 1 3.44 0.01 . 2 . . . . 10 PHE HB3 . 15559 1 103 . 1 1 10 10 PHE HD1 H 1 7.12 0.01 . 1 . . . . 10 PHE HD1 . 15559 1 104 . 1 1 10 10 PHE HD2 H 1 7.12 0.01 . 1 . . . . 10 PHE HD2 . 15559 1 105 . 1 1 10 10 PHE HE1 H 1 7.12 0.01 . 1 . . . . 10 PHE HE1 . 15559 1 106 . 1 1 10 10 PHE HE2 H 1 7.12 0.01 . 1 . . . . 10 PHE HE2 . 15559 1 107 . 1 1 10 10 PHE HZ H 1 7.12 0.01 . 1 . . . . 10 PHE HZ . 15559 1 108 . 1 1 10 10 PHE CA C 13 61.99 0.01 . 1 . . . . 10 PHE CA . 15559 1 109 . 1 1 10 10 PHE CB C 13 39.04 0.03 . 1 . . . . 10 PHE CB . 15559 1 110 . 1 1 10 10 PHE CD1 C 13 131.67 0.03 . 1 . . . . 10 PHE CD1 . 15559 1 111 . 1 1 10 10 PHE CD2 C 13 131.67 0.03 . 1 . . . . 10 PHE CD2 . 15559 1 112 . 1 1 10 10 PHE CE1 C 13 131.06 0.03 . 1 . . . . 10 PHE CE1 . 15559 1 113 . 1 1 10 10 PHE CE2 C 13 131.06 0.03 . 1 . . . . 10 PHE CE2 . 15559 1 114 . 1 1 10 10 PHE CZ C 13 129.50 0.03 . 1 . . . . 10 PHE CZ . 15559 1 115 . 1 1 11 11 TRP H H 1 9.16 0.01 . 1 . . . . 11 TRP H . 15559 1 116 . 1 1 11 11 TRP HA H 1 4.42 0.01 . 1 . . . . 11 TRP HA . 15559 1 117 . 1 1 11 11 TRP HB2 H 1 3.50 0.01 . 2 . . . . 11 TRP HB2 . 15559 1 118 . 1 1 11 11 TRP HB3 H 1 3.58 0.01 . 2 . . . . 11 TRP HB3 . 15559 1 119 . 1 1 11 11 TRP HD1 H 1 7.26 0.01 . 1 . . . . 11 TRP HD1 . 15559 1 120 . 1 1 11 11 TRP HE3 H 1 7.64 0.01 . 1 . . . . 11 TRP HE3 . 15559 1 121 . 1 1 11 11 TRP HH2 H 1 7.21 0.01 . 1 . . . . 11 TRP HH2 . 15559 1 122 . 1 1 11 11 TRP HZ2 H 1 7.48 0.01 . 1 . . . . 11 TRP HZ2 . 15559 1 123 . 1 1 11 11 TRP HZ3 H 1 7.06 0.01 . 1 . . . . 11 TRP HZ3 . 15559 1 124 . 1 1 11 11 TRP CA C 13 61.31 0.03 . 1 . . . . 11 TRP CA . 15559 1 125 . 1 1 11 11 TRP CB C 13 28.94 0.01 . 1 . . . . 11 TRP CB . 15559 1 126 . 1 1 11 11 TRP CD1 C 13 126.35 0.01 . 1 . . . . 11 TRP CD1 . 15559 1 127 . 1 1 11 11 TRP CE3 C 13 120.45 0.01 . 1 . . . . 11 TRP CE3 . 15559 1 128 . 1 1 11 11 TRP CH2 C 13 124.41 0.01 . 1 . . . . 11 TRP CH2 . 15559 1 129 . 1 1 11 11 TRP CZ2 C 13 114.41 0.01 . 1 . . . . 11 TRP CZ2 . 15559 1 130 . 1 1 11 11 TRP CZ3 C 13 121.63 0.01 . 1 . . . . 11 TRP CZ3 . 15559 1 131 . 1 1 12 12 ALA H H 1 8.90 0.01 . 1 . . . . 12 ALA H . 15559 1 132 . 1 1 12 12 ALA HA H 1 3.99 0.01 . 1 . . . . 12 ALA HA . 15559 1 133 . 1 1 12 12 ALA HB1 H 1 1.66 0.01 . 1 . . . . 12 ALA HB . 15559 1 134 . 1 1 12 12 ALA HB2 H 1 1.66 0.01 . 1 . . . . 12 ALA HB . 15559 1 135 . 1 1 12 12 ALA HB3 H 1 1.66 0.01 . 1 . . . . 12 ALA HB . 15559 1 136 . 1 1 12 12 ALA CA C 13 55.87 0.03 . 1 . . . . 12 ALA CA . 15559 1 137 . 1 1 12 12 ALA CB C 13 17.62 0.03 . 1 . . . . 12 ALA CB . 15559 1 138 . 1 1 13 13 LYS H H 1 8.56 0.01 . 1 . . . . 13 LYS H . 15559 1 139 . 1 1 13 13 LYS HA H 1 4.13 0.01 . 1 . . . . 13 LYS HA . 15559 1 140 . 1 1 13 13 LYS HB2 H 1 1.95 0.01 . 2 . . . . 13 LYS HB2 . 15559 1 141 . 1 1 13 13 LYS HB3 H 1 1.81 0.01 . 2 . . . . 13 LYS HB3 . 15559 1 142 . 1 1 13 13 LYS HD2 H 1 1.67 0.01 . 1 . . . . 13 LYS HD2 . 15559 1 143 . 1 1 13 13 LYS HD3 H 1 1.67 0.01 . 1 . . . . 13 LYS HD3 . 15559 1 144 . 1 1 13 13 LYS HE2 H 1 2.94 0.01 . 1 . . . . 13 LYS HE2 . 15559 1 145 . 1 1 13 13 LYS HE3 H 1 2.94 0.01 . 1 . . . . 13 LYS HE3 . 15559 1 146 . 1 1 13 13 LYS HG2 H 1 1.50 0.01 . 2 . . . . 13 LYS HG2 . 15559 1 147 . 1 1 13 13 LYS HG3 H 1 1.66 0.01 . 2 . . . . 13 LYS HG3 . 15559 1 148 . 1 1 13 13 LYS HZ1 H 1 7.58 0.01 . 1 . . . . 13 LYS HZ . 15559 1 149 . 1 1 13 13 LYS HZ2 H 1 7.58 0.01 . 1 . . . . 13 LYS HZ . 15559 1 150 . 1 1 13 13 LYS HZ3 H 1 7.58 0.01 . 1 . . . . 13 LYS HZ . 15559 1 151 . 1 1 13 13 LYS CA C 13 58.94 0.03 . 1 . . . . 13 LYS CA . 15559 1 152 . 1 1 13 13 LYS CB C 13 32.06 0.03 . 1 . . . . 13 LYS CB . 15559 1 153 . 1 1 13 13 LYS CD C 13 28.96 0.03 . 1 . . . . 13 LYS CD . 15559 1 154 . 1 1 13 13 LYS CE C 13 42.07 0.03 . 1 . . . . 13 LYS CE . 15559 1 155 . 1 1 13 13 LYS CG C 13 25.29 0.03 . 1 . . . . 13 LYS CG . 15559 1 156 . 1 1 14 14 HIS H H 1 8.00 0.01 . 1 . . . . 14 HIS H . 15559 1 157 . 1 1 14 14 HIS HA H 1 4.28 0.01 . 1 . . . . 14 HIS HA . 15559 1 158 . 1 1 14 14 HIS HB2 H 1 3.01 0.01 . 2 . . . . 14 HIS HB2 . 15559 1 159 . 1 1 14 14 HIS HB3 H 1 3.21 0.01 . 2 . . . . 14 HIS HB3 . 15559 1 160 . 1 1 14 14 HIS HD2 H 1 6.96 0.01 . 1 . . . . 14 HIS HD2 . 15559 1 161 . 1 1 14 14 HIS HE1 H 1 7.76 0.01 . 1 . . . . 14 HIS HE1 . 15559 1 162 . 1 1 14 14 HIS CA C 13 59.35 0.03 . 1 . . . . 14 HIS CA . 15559 1 163 . 1 1 14 14 HIS CB C 13 27.52 0.03 . 1 . . . . 14 HIS CB . 15559 1 164 . 1 1 14 14 HIS CD2 C 13 119.80 0.03 . 1 . . . . 14 HIS CD2 . 15559 1 165 . 1 1 14 14 HIS CE1 C 13 135.33 0.03 . 1 . . . . 14 HIS CE1 . 15559 1 166 . 1 1 15 15 MET H H 1 8.45 0.01 . 1 . . . . 15 MET H . 15559 1 167 . 1 1 15 15 MET HA H 1 4.37 0.01 . 1 . . . . 15 MET HA . 15559 1 168 . 1 1 15 15 MET HB2 H 1 1.94 0.01 . 2 . . . . 15 MET HB2 . 15559 1 169 . 1 1 15 15 MET HB3 H 1 1.98 0.01 . 2 . . . . 15 MET HB3 . 15559 1 170 . 1 1 15 15 MET HG2 H 1 2.23 0.01 . 2 . . . . 15 MET HG2 . 15559 1 171 . 1 1 15 15 MET HG3 H 1 2.29 0.01 . 2 . . . . 15 MET HG3 . 15559 1 172 . 1 1 15 15 MET HE1 H 1 1.99 0.01 . 1 . . . . 15 MET HE11 . 15559 1 173 . 1 1 15 15 MET HE2 H 1 1.99 0.01 . 1 . . . . 15 MET HE12 . 15559 1 174 . 1 1 15 15 MET HE3 H 1 1.99 0.01 . 1 . . . . 15 MET HE13 . 15559 1 175 . 1 1 15 15 MET CB C 13 30.98 0.03 . 1 . . . . 15 MET CB . 15559 1 176 . 1 1 15 15 MET CE C 13 15.77 0.03 . 1 . . . . 15 MET CE . 15559 1 177 . 1 1 15 15 MET CG C 13 31.55 0.03 . 1 . . . . 15 MET CG . 15559 1 178 . 1 1 16 16 TRP H H 1 8.55 0.01 . 1 . . . . 16 TRP H . 15559 1 179 . 1 1 16 16 TRP HA H 1 4.44 0.01 . 1 . . . . 16 TRP HA . 15559 1 180 . 1 1 16 16 TRP HB2 H 1 3.38 0.01 . 2 . . . . 16 TRP HB2 . 15559 1 181 . 1 1 16 16 TRP HB3 H 1 3.42 0.01 . 2 . . . . 16 TRP HB3 . 15559 1 182 . 1 1 16 16 TRP HD1 H 1 7.19 0.01 . 1 . . . . 16 TRP HD1 . 15559 1 183 . 1 1 16 16 TRP HE3 H 1 7.60 0.01 . 1 . . . . 16 TRP HE3 . 15559 1 184 . 1 1 16 16 TRP HH2 H 1 7.22 0.01 . 1 . . . . 16 TRP HH2 . 15559 1 185 . 1 1 16 16 TRP HZ2 H 1 7.47 0.01 . 1 . . . . 16 TRP HZ2 . 15559 1 186 . 1 1 16 16 TRP HZ3 H 1 7.12 0.01 . 1 . . . . 16 TRP HZ3 . 15559 1 187 . 1 1 16 16 TRP CB C 13 28.88 0.03 . 1 . . . . 16 TRP CB . 15559 1 188 . 1 1 16 16 TRP CD1 C 13 126.49 0.03 . 1 . . . . 16 TRP CD1 . 15559 1 189 . 1 1 16 16 TRP CE3 C 13 120.35 0.03 . 1 . . . . 16 TRP CE3 . 15559 1 190 . 1 1 16 16 TRP CH2 C 13 124.41 0.03 . 1 . . . . 16 TRP CH2 . 15559 1 191 . 1 1 16 16 TRP CZ2 C 13 114.37 0.03 . 1 . . . . 16 TRP CZ2 . 15559 1 192 . 1 1 16 16 TRP CZ3 C 13 121.78 0.03 . 1 . . . . 16 TRP CZ3 . 15559 1 193 . 1 1 17 17 ASN H H 1 8.15 0.01 . 1 . . . . 17 ASN H . 15559 1 194 . 1 1 17 17 ASN HA H 1 4.29 0.01 . 1 . . . . 17 ASN HA . 15559 1 195 . 1 1 17 17 ASN HB2 H 1 2.77 0.01 . 2 . . . . 17 ASN HB2 . 15559 1 196 . 1 1 17 17 ASN HB3 H 1 2.87 0.01 . 2 . . . . 17 ASN HB3 . 15559 1 197 . 1 1 17 17 ASN CA C 13 56.39 0.03 . 1 . . . . 17 ASN CA . 15559 1 198 . 1 1 17 17 ASN CB C 13 38.48 0.03 . 1 . . . . 17 ASN CB . 15559 1 199 . 1 1 18 18 PHE H H 1 8.04 0.01 . 1 . . . . 18 PHE H . 15559 1 200 . 1 1 18 18 PHE HA H 1 4.36 0.01 . 1 . . . . 18 PHE HA . 15559 1 201 . 1 1 18 18 PHE HB2 H 1 3.16 0.01 . 2 . . . . 18 PHE HB2 . 15559 1 202 . 1 1 18 18 PHE HB3 H 1 3.31 0.01 . 2 . . . . 18 PHE HB3 . 15559 1 203 . 1 1 18 18 PHE HD1 H 1 7.22 0.01 . 1 . . . . 18 PHE HD1 . 15559 1 204 . 1 1 18 18 PHE HD2 H 1 7.22 0.01 . 1 . . . . 18 PHE HD2 . 15559 1 205 . 1 1 18 18 PHE HE1 H 1 7.29 0.01 . 1 . . . . 18 PHE HE1 . 15559 1 206 . 1 1 18 18 PHE HE2 H 1 7.29 0.01 . 1 . . . . 18 PHE HE2 . 15559 1 207 . 1 1 18 18 PHE HZ H 1 7.28 0.01 . 1 . . . . 18 PHE HZ . 15559 1 208 . 1 1 18 18 PHE CB C 13 39.34 0.03 . 1 . . . . 18 PHE CB . 15559 1 209 . 1 1 18 18 PHE CD1 C 13 131.59 0.03 . 1 . . . . 18 PHE CD1 . 15559 1 210 . 1 1 18 18 PHE CD2 C 13 131.59 0.03 . 1 . . . . 18 PHE CD2 . 15559 1 211 . 1 1 18 18 PHE CE1 C 13 131.09 0.03 . 1 . . . . 18 PHE CE1 . 15559 1 212 . 1 1 18 18 PHE CE2 C 13 131.09 0.03 . 1 . . . . 18 PHE CE2 . 15559 1 213 . 1 1 18 18 PHE CZ C 13 129.78 0.03 . 1 . . . . 18 PHE CZ . 15559 1 214 . 1 1 19 19 ILE H H 1 8.54 0.01 . 1 . . . . 19 ILE H . 15559 1 215 . 1 1 19 19 ILE HA H 1 3.65 0.01 . 1 . . . . 19 ILE HA . 15559 1 216 . 1 1 19 19 ILE HB H 1 1.86 0.01 . 1 . . . . 19 ILE HB . 15559 1 217 . 1 1 19 19 ILE HD11 H 1 0.88 0.01 . 1 . . . . 19 ILE HD11 . 15559 1 218 . 1 1 19 19 ILE HD12 H 1 0.88 0.01 . 1 . . . . 19 ILE HD12 . 15559 1 219 . 1 1 19 19 ILE HD13 H 1 0.88 0.01 . 1 . . . . 19 ILE HD13 . 15559 1 220 . 1 1 19 19 ILE HG12 H 1 1.33 0.01 . 2 . . . . 19 ILE HG12 . 15559 1 221 . 1 1 19 19 ILE HG13 H 1 1.76 0.01 . 2 . . . . 19 ILE HG13 . 15559 1 222 . 1 1 19 19 ILE HG21 H 1 0.90 0.01 . 1 . . . . 19 ILE HG2 . 15559 1 223 . 1 1 19 19 ILE HG22 H 1 0.90 0.01 . 1 . . . . 19 ILE HG2 . 15559 1 224 . 1 1 19 19 ILE HG23 H 1 0.90 0.01 . 1 . . . . 19 ILE HG2 . 15559 1 225 . 1 1 19 19 ILE CA C 13 64.28 0.03 . 1 . . . . 19 ILE CA . 15559 1 226 . 1 1 19 19 ILE CB C 13 38.02 0.03 . 1 . . . . 19 ILE CB . 15559 1 227 . 1 1 19 19 ILE CD1 C 13 12.09 0.03 . 1 . . . . 19 ILE CD . 15559 1 228 . 1 1 19 19 ILE CG1 C 13 28.52 0.03 . 1 . . . . 19 ILE CG1 . 15559 1 229 . 1 1 19 19 ILE CG2 C 13 16.85 0.03 . 1 . . . . 19 ILE CG2 . 15559 1 230 . 1 1 20 20 SER H H 1 8.13 0.01 . 1 . . . . 20 SER H . 15559 1 231 . 1 1 20 20 SER HA H 1 4.04 0.01 . 1 . . . . 20 SER HA . 15559 1 232 . 1 1 20 20 SER HB2 H 1 3.45 0.01 . 2 . . . . 20 SER HB2 . 15559 1 233 . 1 1 20 20 SER HB3 H 1 3.73 0.01 . 2 . . . . 20 SER HB3 . 15559 1 234 . 1 1 20 20 SER CA C 13 61.57 0.03 . 1 . . . . 20 SER CA . 15559 1 235 . 1 1 20 20 SER CB C 13 62.71 0.03 . 1 . . . . 20 SER CB . 15559 1 236 . 1 1 21 21 GLY H H 1 7.71 0.01 . 1 . . . . 21 GLY H . 15559 1 237 . 1 1 21 21 GLY HA2 H 1 3.93 0.01 . 1 . . . . 21 GLY HA2 . 15559 1 238 . 1 1 21 21 GLY HA3 H 1 3.93 0.01 . 1 . . . . 21 GLY HA3 . 15559 1 239 . 1 1 21 21 GLY CA C 13 46.77 0.03 . 1 . . . . 21 GLY CA . 15559 1 240 . 1 1 22 22 ILE H H 1 7.78 0.01 . 1 . . . . 22 ILE H . 15559 1 241 . 1 1 22 22 ILE HA H 1 3.84 0.01 . 1 . . . . 22 ILE HA . 15559 1 242 . 1 1 22 22 ILE HB H 1 1.91 0.01 . 1 . . . . 22 ILE HB . 15559 1 243 . 1 1 22 22 ILE HD11 H 1 0.70 0.01 . 1 . . . . 22 ILE HD11 . 15559 1 244 . 1 1 22 22 ILE HD12 H 1 0.70 0.01 . 1 . . . . 22 ILE HD12 . 15559 1 245 . 1 1 22 22 ILE HD13 H 1 0.70 0.01 . 1 . . . . 22 ILE HD13 . 15559 1 246 . 1 1 22 22 ILE HG12 H 1 1.10 0.01 . 2 . . . . 22 ILE HG12 . 15559 1 247 . 1 1 22 22 ILE HG13 H 1 1.37 0.01 . 2 . . . . 22 ILE HG13 . 15559 1 248 . 1 1 22 22 ILE HG21 H 1 0.85 0.01 . 1 . . . . 22 ILE HG2 . 15559 1 249 . 1 1 22 22 ILE HG22 H 1 0.85 0.01 . 1 . . . . 22 ILE HG2 . 15559 1 250 . 1 1 22 22 ILE HG23 H 1 0.85 0.01 . 1 . . . . 22 ILE HG2 . 15559 1 251 . 1 1 22 22 ILE CA C 13 64.03 0.03 . 1 . . . . 22 ILE CA . 15559 1 252 . 1 1 22 22 ILE CB C 13 37.14 0.03 . 1 . . . . 22 ILE CB . 15559 1 253 . 1 1 22 22 ILE CD1 C 13 11.43 0.03 . 1 . . . . 22 ILE CD . 15559 1 254 . 1 1 22 22 ILE CG1 C 13 27.84 0.03 . 1 . . . . 22 ILE CG1 . 15559 1 255 . 1 1 22 22 ILE CG2 C 13 16.71 0.03 . 1 . . . . 22 ILE CG2 . 15559 1 256 . 1 1 23 23 GLN H H 1 8.09 0.01 . 1 . . . . 23 GLN H . 15559 1 257 . 1 1 23 23 GLN HA H 1 3.97 0.01 . 1 . . . . 23 GLN HA . 15559 1 258 . 1 1 23 23 GLN HB2 H 1 2.05 0.01 . 2 . . . . 23 GLN HB2 . 15559 1 259 . 1 1 23 23 GLN HB3 H 1 2.16 0.01 . 2 . . . . 23 GLN HB3 . 15559 1 260 . 1 1 23 23 GLN HG2 H 1 2.26 0.01 . 2 . . . . 23 GLN HG2 . 15559 1 261 . 1 1 23 23 GLN HG3 H 1 2.45 0.01 . 2 . . . . 23 GLN HG3 . 15559 1 262 . 1 1 23 23 GLN CB C 13 28.22 0.03 . 1 . . . . 23 GLN CB . 15559 1 263 . 1 1 23 23 GLN CG C 13 33.99 0.03 . 1 . . . . 23 GLN CG . 15559 1 264 . 1 1 24 24 TYR H H 1 7.93 0.01 . 1 . . . . 24 TYR H . 15559 1 265 . 1 1 24 24 TYR HA H 1 4.35 0.01 . 1 . . . . 24 TYR HA . 15559 1 266 . 1 1 24 24 TYR HB2 H 1 3.19 0.01 . 2 . . . . 24 TYR HB2 . 15559 1 267 . 1 1 24 24 TYR HB3 H 1 3.25 0.01 . 2 . . . . 24 TYR HB3 . 15559 1 268 . 1 1 24 24 TYR HD1 H 1 7.14 0.01 . 1 . . . . 24 TYR HD1 . 15559 1 269 . 1 1 24 24 TYR HD2 H 1 7.14 0.01 . 1 . . . . 24 TYR HD2 . 15559 1 270 . 1 1 24 24 TYR HE1 H 1 6.83 0.01 . 1 . . . . 24 TYR HE1 . 15559 1 271 . 1 1 24 24 TYR HE2 H 1 6.83 0.01 . 1 . . . . 24 TYR HE2 . 15559 1 272 . 1 1 24 24 TYR CA C 13 60.77 0.03 . 1 . . . . 24 TYR CA . 15559 1 273 . 1 1 24 24 TYR CB C 13 38.18 0.03 . 1 . . . . 24 TYR CB . 15559 1 274 . 1 1 24 24 TYR CD1 C 13 132.96 0.03 . 1 . . . . 24 TYR CD1 . 15559 1 275 . 1 1 24 24 TYR CD2 C 13 132.96 0.03 . 1 . . . . 24 TYR CD2 . 15559 1 276 . 1 1 24 24 TYR CE1 C 13 118.09 0.03 . 1 . . . . 24 TYR CE1 . 15559 1 277 . 1 1 24 24 TYR CE2 C 13 118.09 0.03 . 1 . . . . 24 TYR CE2 . 15559 1 278 . 1 1 25 25 LEU H H 1 8.17 0.01 . 1 . . . . 25 LEU H . 15559 1 279 . 1 1 25 25 LEU HA H 1 4.03 0.01 . 1 . . . . 25 LEU HA . 15559 1 280 . 1 1 25 25 LEU HB2 H 1 1.58 0.01 . 2 . . . . 25 LEU HB2 . 15559 1 281 . 1 1 25 25 LEU HB3 H 1 1.92 0.01 . 2 . . . . 25 LEU HB3 . 15559 1 282 . 1 1 25 25 LEU HD11 H 1 0.94 0.01 . 1 . . . . 25 LEU HD1 . 15559 1 283 . 1 1 25 25 LEU HD12 H 1 0.94 0.01 . 1 . . . . 25 LEU HD1 . 15559 1 284 . 1 1 25 25 LEU HD13 H 1 0.94 0.01 . 1 . . . . 25 LEU HD1 . 15559 1 285 . 1 1 25 25 LEU HD21 H 1 0.94 0.01 . 1 . . . . 25 LEU HD2 . 15559 1 286 . 1 1 25 25 LEU HD22 H 1 0.94 0.01 . 1 . . . . 25 LEU HD2 . 15559 1 287 . 1 1 25 25 LEU HD23 H 1 0.94 0.01 . 1 . . . . 25 LEU HD2 . 15559 1 288 . 1 1 25 25 LEU HG H 1 1.91 0.01 . 1 . . . . 25 LEU HG . 15559 1 289 . 1 1 25 25 LEU CA C 13 57.53 0.03 . 1 . . . . 25 LEU CA . 15559 1 290 . 1 1 25 25 LEU CB C 13 41.90 0.03 . 1 . . . . 25 LEU CB . 15559 1 291 . 1 1 25 25 LEU CD1 C 13 23.85 0.03 . 2 . . . . 25 LEU CD1 . 15559 1 292 . 1 1 25 25 LEU CD2 C 13 22.49 0.03 . 2 . . . . 25 LEU CD2 . 15559 1 293 . 1 1 25 25 LEU CG C 13 26.80 0.03 . 1 . . . . 25 LEU CG . 15559 1 294 . 1 1 26 26 ALA H H 1 8.60 0.01 . 1 . . . . 26 ALA H . 15559 1 295 . 1 1 26 26 ALA HA H 1 4.13 0.01 . 1 . . . . 26 ALA HA . 15559 1 296 . 1 1 26 26 ALA HB1 H 1 1.48 0.01 . 1 . . . . 26 ALA HB . 15559 1 297 . 1 1 26 26 ALA HB2 H 1 1.48 0.01 . 1 . . . . 26 ALA HB . 15559 1 298 . 1 1 26 26 ALA HB3 H 1 1.48 0.01 . 1 . . . . 26 ALA HB . 15559 1 299 . 1 1 26 26 ALA CA C 13 54.45 0.03 . 1 . . . . 26 ALA CA . 15559 1 300 . 1 1 26 26 ALA CB C 13 17.77 0.03 . 1 . . . . 26 ALA CB . 15559 1 301 . 1 1 27 27 GLY H H 1 7.88 0.01 . 1 . . . . 27 GLY H . 15559 1 302 . 1 1 27 27 GLY HA2 H 1 3.96 0.01 . 1 . . . . 27 GLY HA2 . 15559 1 303 . 1 1 27 27 GLY HA3 H 1 3.96 0.01 . 1 . . . . 27 GLY HA3 . 15559 1 304 . 1 1 27 27 GLY CA C 13 45.97 0.03 . 1 . . . . 27 GLY CA . 15559 1 305 . 1 1 28 28 LEU H H 1 7.69 0.01 . 1 . . . . 28 LEU H . 15559 1 306 . 1 1 28 28 LEU HA H 1 4.34 0.01 . 1 . . . . 28 LEU HA . 15559 1 307 . 1 1 28 28 LEU HB2 H 1 1.61 0.01 . 2 . . . . 28 LEU HB2 . 15559 1 308 . 1 1 28 28 LEU HB3 H 1 1.79 0.01 . 2 . . . . 28 LEU HB3 . 15559 1 309 . 1 1 28 28 LEU HD11 H 1 0.87 0.01 . 1 . . . . 28 LEU HD1 . 15559 1 310 . 1 1 28 28 LEU HD12 H 1 0.87 0.01 . 1 . . . . 28 LEU HD1 . 15559 1 311 . 1 1 28 28 LEU HD13 H 1 0.87 0.01 . 1 . . . . 28 LEU HD1 . 15559 1 312 . 1 1 28 28 LEU HD21 H 1 0.82 0.01 . 1 . . . . 28 LEU HD2 . 15559 1 313 . 1 1 28 28 LEU HD22 H 1 0.82 0.01 . 1 . . . . 28 LEU HD2 . 15559 1 314 . 1 1 28 28 LEU HD23 H 1 0.82 0.01 . 1 . . . . 28 LEU HD2 . 15559 1 315 . 1 1 28 28 LEU HG H 1 1.68 0.01 . 1 . . . . 28 LEU HG . 15559 1 316 . 1 1 28 28 LEU CA C 13 55.93 0.03 . 1 . . . . 28 LEU CA . 15559 1 317 . 1 1 28 28 LEU CB C 13 42.36 0.03 . 1 . . . . 28 LEU CB . 15559 1 318 . 1 1 28 28 LEU CD1 C 13 24.77 0.03 . 2 . . . . 28 LEU CD1 . 15559 1 319 . 1 1 28 28 LEU CD2 C 13 22.45 0.03 . 2 . . . . 28 LEU CD2 . 15559 1 320 . 1 1 28 28 LEU CG C 13 26.49 0.03 . 1 . . . . 28 LEU CG . 15559 1 321 . 1 1 29 29 SER H H 1 7.82 0.01 . 1 . . . . 29 SER H . 15559 1 322 . 1 1 29 29 SER HA H 1 4.57 0.01 . 1 . . . . 29 SER HA . 15559 1 323 . 1 1 29 29 SER HB2 H 1 3.96 0.01 . 2 . . . . 29 SER HB2 . 15559 1 324 . 1 1 29 29 SER HB3 H 1 4.00 0.01 . 2 . . . . 29 SER HB3 . 15559 1 325 . 1 1 29 29 SER CB C 13 64.11 0.03 . 1 . . . . 29 SER CB . 15559 1 326 . 1 1 30 30 THR H H 1 7.74 0.01 . 1 . . . . 30 THR H . 15559 1 327 . 1 1 30 30 THR HA H 1 4.55 0.01 . 1 . . . . 30 THR HA . 15559 1 328 . 1 1 30 30 THR HB H 1 4.43 0.01 . 1 . . . . 30 THR HB . 15559 1 329 . 1 1 30 30 THR HG21 H 1 1.28 0.01 . 1 . . . . 30 THR HG2 . 15559 1 330 . 1 1 30 30 THR HG22 H 1 1.28 0.01 . 1 . . . . 30 THR HG2 . 15559 1 331 . 1 1 30 30 THR HG23 H 1 1.28 0.01 . 1 . . . . 30 THR HG2 . 15559 1 332 . 1 1 30 30 THR CG2 C 13 21.27 0.03 . 1 . . . . 30 THR CG2 . 15559 1 stop_ save_