data_18768 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18768 _Entry.Title ; Structural study of NS2(2-32) GBVB protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-08 _Entry.Accession_date 2012-10-08 _Entry.Last_release_date 2012-10-10 _Entry.Original_release_date 2012-10-10 _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 . _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 Roland Montserret . . . . 18768 2 Francois Penin . . . . 18768 3 Annette Martin . . . . 18768 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 1 'not applicable' 'not applicable' . 18768 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GBVB . 18768 NS2 . 18768 virus . 18768 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18768 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 102 18768 '1H chemical shifts' 230 18768 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2019-09-05 2012-10-08 update BMRB 'update entry citation' 18768 2 . . 2014-05-05 2012-10-08 update BMRB 'update entry citation' 18768 1 . . 2014-04-07 2012-10-08 original author 'original release' 18768 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18769 'NS2(32-57) GBVB protein' 18768 stop_ save_ ############### # Citations # ############### save_ns22 _Citation.Sf_category citations _Citation.Sf_framecode ns22 _Citation.Entry_ID 18768 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24741107 _Citation.Full_citation . _Citation.Title ; NS2 proteins of GB virus B and hepatitis C virus share common protease activities and membrane topologies. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 88 _Citation.Journal_issue 13 _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 7426 _Citation.Page_last 7444 _Citation.Year 2014 _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 Celia Boukadida . . . . 18768 1 2 Caroline Marnata . . . . 18768 1 3 Roland Montserret . . . . 18768 1 4 Lisette Cohen . . . . 18768 1 5 Brigitte Blumen . . . . 18768 1 6 Jerome Gouttenoire . . . . 18768 1 7 Darius Moradpour . . . . 18768 1 8 Francois Penin . . . . 18768 1 9 Annette Martin . . . . 18768 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18768 _Assembly.ID 1 _Assembly.Name 'NS2(2-32) GBVB protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NS2_2-32_GBVB 1 $NS2_2-32_GBVB A . yes native no no . . . 18768 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS2_2-32_GBVB _Entity.Sf_category entity _Entity.Sf_framecode NS2_2-32_GBVB _Entity.Entry_ID 18768 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NS2_2-32_GBVB _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 ; DTEIIGGLTIPPVVALVVMS RFGFFAHLLPR ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3370.069 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 18768 1 2 . THR . 18768 1 3 . GLU . 18768 1 4 . ILE . 18768 1 5 . ILE . 18768 1 6 . GLY . 18768 1 7 . GLY . 18768 1 8 . LEU . 18768 1 9 . THR . 18768 1 10 . ILE . 18768 1 11 . PRO . 18768 1 12 . PRO . 18768 1 13 . VAL . 18768 1 14 . VAL . 18768 1 15 . ALA . 18768 1 16 . LEU . 18768 1 17 . VAL . 18768 1 18 . VAL . 18768 1 19 . MET . 18768 1 20 . SER . 18768 1 21 . ARG . 18768 1 22 . PHE . 18768 1 23 . GLY . 18768 1 24 . PHE . 18768 1 25 . PHE . 18768 1 26 . ALA . 18768 1 27 . HIS . 18768 1 28 . LEU . 18768 1 29 . LEU . 18768 1 30 . PRO . 18768 1 31 . ARG . 18768 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 18768 1 . THR 2 2 18768 1 . GLU 3 3 18768 1 . ILE 4 4 18768 1 . ILE 5 5 18768 1 . GLY 6 6 18768 1 . GLY 7 7 18768 1 . LEU 8 8 18768 1 . THR 9 9 18768 1 . ILE 10 10 18768 1 . PRO 11 11 18768 1 . PRO 12 12 18768 1 . VAL 13 13 18768 1 . VAL 14 14 18768 1 . ALA 15 15 18768 1 . LEU 16 16 18768 1 . VAL 17 17 18768 1 . VAL 18 18 18768 1 . MET 19 19 18768 1 . SER 20 20 18768 1 . ARG 21 21 18768 1 . PHE 22 22 18768 1 . GLY 23 23 18768 1 . PHE 24 24 18768 1 . PHE 25 25 18768 1 . ALA 26 26 18768 1 . HIS 27 27 18768 1 . LEU 28 28 18768 1 . LEU 29 29 18768 1 . PRO 30 30 18768 1 . ARG 31 31 18768 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 18768 _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 $NS2_2-32_GBVB . 39113 virus . 'GB virus B' 'Hepatitis GB virus B' . . Viruses . . . . . . . . . . . . . . . 'GBVB is phylogenetically closely related to HCV' 18768 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 18768 _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 $NS2_2-32_GBVB . 'chemical synthesis' none . . . . . . . . . . . none . . . 18768 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18768 _Sample.ID 1 _Sample.Name . _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 NS2_2-32_GBVB '[U-99% 2H]' . . 1 $NS2_2-32_GBVB . . 2 . . mM 0.1 . . . 18768 1 2 TFE 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 18768 1 3 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 18768 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 18768 _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 pH 6 1 pH 18768 1 pressure 1 . atm 18768 1 temperature 273 0.1 K 18768 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18768 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18768 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 18768 1 . processing 18768 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18768 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18768 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 18768 2 . 'data analysis' 18768 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18768 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18768 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 18768 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18768 _Software.ID 4 _Software.Type . _Software.Name Molmol _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18768 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 18768 4 . 'structure solution' 18768 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18768 _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 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 18768 _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 . 500 . . . 18768 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 18768 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18768 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18768 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18768 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 18768 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 18768 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18768 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 18768 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _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-13C HSQC' . . . 18768 1 3 '2D 1H-1H NOESY' . . . 18768 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.450 0.01 . 1 . . . . A 1 ASP HA . 18768 1 2 . 1 1 1 1 ASP HB2 H 1 3.126 0.01 . 2 . . . . A 1 ASP HB2 . 18768 1 3 . 1 1 1 1 ASP HB3 H 1 3.037 0.01 . 2 . . . . A 1 ASP HB3 . 18768 1 4 . 1 1 1 1 ASP CA C 13 52.932 0.01 . 1 . . . . A 1 ASP CA . 18768 1 5 . 1 1 1 1 ASP CB C 13 38.066 0.01 . 1 . . . . A 1 ASP CB . 18768 1 6 . 1 1 2 2 THR H H 1 8.563 0.01 . 1 . . . . A 2 THR H . 18768 1 7 . 1 1 2 2 THR HA H 1 4.415 0.01 . 1 . . . . A 2 THR HA . 18768 1 8 . 1 1 2 2 THR HB H 1 4.236 0.01 . 1 . . . . A 2 THR HB . 18768 1 9 . 1 1 2 2 THR HG21 H 1 1.269 0.01 . 1 . . . . A 2 THR HG21 . 18768 1 10 . 1 1 2 2 THR HG22 H 1 1.269 0.01 . 1 . . . . A 2 THR HG22 . 18768 1 11 . 1 1 2 2 THR HG23 H 1 1.269 0.01 . 1 . . . . A 2 THR HG23 . 18768 1 12 . 1 1 2 2 THR CA C 13 62.574 0.01 . 1 . . . . A 2 THR CA . 18768 1 13 . 1 1 2 2 THR CB C 13 70.078 0.01 . 1 . . . . A 2 THR CB . 18768 1 14 . 1 1 2 2 THR CG2 C 13 21.498 0.01 . 1 . . . . A 2 THR CG2 . 18768 1 15 . 1 1 3 3 GLU H H 1 8.275 0.01 . 1 . . . . A 3 GLU H . 18768 1 16 . 1 1 3 3 GLU HA H 1 4.482 0.01 . 1 . . . . A 3 GLU HA . 18768 1 17 . 1 1 3 3 GLU HB2 H 1 2.148 0.01 . 2 . . . . A 3 GLU HB2 . 18768 1 18 . 1 1 3 3 GLU HB3 H 1 2.036 0.01 . 2 . . . . A 3 GLU HB3 . 18768 1 19 . 1 1 3 3 GLU HG2 H 1 2.487 0.01 . 1 . . . . A 3 GLU HG2 . 18768 1 20 . 1 1 3 3 GLU HG3 H 1 2.487 0.01 . 1 . . . . A 3 GLU HG3 . 18768 1 21 . 1 1 3 3 GLU CA C 13 56.132 0.01 . 1 . . . . A 3 GLU CA . 18768 1 22 . 1 1 3 3 GLU CB C 13 29.284 0.01 . 1 . . . . A 3 GLU CB . 18768 1 23 . 1 1 3 3 GLU CG C 13 32.808 0.01 . 1 . . . . A 3 GLU CG . 18768 1 24 . 1 1 4 4 ILE H H 1 8.003 0.01 . 1 . . . . A 4 ILE H . 18768 1 25 . 1 1 4 4 ILE HA H 1 4.211 0.01 . 1 . . . . A 4 ILE HA . 18768 1 26 . 1 1 4 4 ILE HB H 1 1.907 0.01 . 1 . . . . A 4 ILE HB . 18768 1 27 . 1 1 4 4 ILE HG12 H 1 1.542 0.01 . 2 . . . . A 4 ILE HG12 . 18768 1 28 . 1 1 4 4 ILE HG13 H 1 1.223 0.01 . 2 . . . . A 4 ILE HG13 . 18768 1 29 . 1 1 4 4 ILE HG21 H 1 0.963 0.01 . 1 . . . . A 4 ILE HG21 . 18768 1 30 . 1 1 4 4 ILE HG22 H 1 0.963 0.01 . 1 . . . . A 4 ILE HG22 . 18768 1 31 . 1 1 4 4 ILE HG23 H 1 0.963 0.01 . 1 . . . . A 4 ILE HG23 . 18768 1 32 . 1 1 4 4 ILE HD11 H 1 0.910 0.01 . 1 . . . . A 4 ILE HD11 . 18768 1 33 . 1 1 4 4 ILE HD12 H 1 0.910 0.01 . 1 . . . . A 4 ILE HD12 . 18768 1 34 . 1 1 4 4 ILE HD13 H 1 0.910 0.01 . 1 . . . . A 4 ILE HD13 . 18768 1 35 . 1 1 4 4 ILE CA C 13 61.753 0.01 . 1 . . . . A 4 ILE CA . 18768 1 36 . 1 1 4 4 ILE CB C 13 39.574 0.01 . 1 . . . . A 4 ILE CB . 18768 1 37 . 1 1 4 4 ILE CG1 C 13 27.606 0.01 . 1 . . . . A 4 ILE CG1 . 18768 1 38 . 1 1 4 4 ILE CG2 C 13 17.294 0.01 . 1 . . . . A 4 ILE CG2 . 18768 1 39 . 1 1 4 4 ILE CD1 C 13 12.565 0.01 . 1 . . . . A 4 ILE CD1 . 18768 1 40 . 1 1 5 5 ILE H H 1 7.810 0.01 . 1 . . . . A 5 ILE H . 18768 1 41 . 1 1 5 5 ILE HA H 1 4.214 0.01 . 1 . . . . A 5 ILE HA . 18768 1 42 . 1 1 5 5 ILE HB H 1 1.929 0.01 . 1 . . . . A 5 ILE HB . 18768 1 43 . 1 1 5 5 ILE HG12 H 1 1.556 0.01 . 2 . . . . A 5 ILE HG12 . 18768 1 44 . 1 1 5 5 ILE HG13 H 1 1.216 0.01 . 2 . . . . A 5 ILE HG13 . 18768 1 45 . 1 1 5 5 ILE HG21 H 1 0.930 0.01 . 1 . . . . A 5 ILE HG21 . 18768 1 46 . 1 1 5 5 ILE HG22 H 1 0.930 0.01 . 1 . . . . A 5 ILE HG22 . 18768 1 47 . 1 1 5 5 ILE HG23 H 1 0.930 0.01 . 1 . . . . A 5 ILE HG23 . 18768 1 48 . 1 1 5 5 ILE HD11 H 1 0.909 0.01 . 1 . . . . A 5 ILE HD11 . 18768 1 49 . 1 1 5 5 ILE HD12 H 1 0.909 0.01 . 1 . . . . A 5 ILE HD12 . 18768 1 50 . 1 1 5 5 ILE HD13 H 1 0.909 0.01 . 1 . . . . A 5 ILE HD13 . 18768 1 51 . 1 1 5 5 ILE CA C 13 61.756 0.01 . 1 . . . . A 5 ILE CA . 18768 1 52 . 1 1 5 5 ILE CB C 13 39.106 0.01 . 1 . . . . A 5 ILE CB . 18768 1 53 . 1 1 5 5 ILE CG1 C 13 27.606 0.01 . 1 . . . . A 5 ILE CG1 . 18768 1 54 . 1 1 5 5 ILE CG2 C 13 17.303 0.01 . 1 . . . . A 5 ILE CG2 . 18768 1 55 . 1 1 5 5 ILE CD1 C 13 12.557 0.01 . 1 . . . . A 5 ILE CD1 . 18768 1 56 . 1 1 6 6 GLY H H 1 8.225 0.01 . 1 . . . . A 6 GLY H . 18768 1 57 . 1 1 6 6 GLY HA2 H 1 4.003 0.01 . 2 . . . . A 6 GLY HA2 . 18768 1 58 . 1 1 6 6 GLY HA3 H 1 3.933 0.01 . 2 . . . . A 6 GLY HA3 . 18768 1 59 . 1 1 6 6 GLY CA C 13 45.693 0.01 . 1 . . . . A 6 GLY CA . 18768 1 60 . 1 1 7 7 GLY H H 1 8.072 0.01 . 1 . . . . A 7 GLY H . 18768 1 61 . 1 1 7 7 GLY HA2 H 1 3.981 0.01 . 1 . . . . A 7 GLY HA2 . 18768 1 62 . 1 1 7 7 GLY HA3 H 1 3.981 0.01 . 1 . . . . A 7 GLY HA3 . 18768 1 63 . 1 1 7 7 GLY CA C 13 45.509 0.01 . 1 . . . . A 7 GLY CA . 18768 1 64 . 1 1 8 8 LEU H H 1 7.830 0.01 . 1 . . . . A 8 LEU H . 18768 1 65 . 1 1 8 8 LEU HA H 1 4.495 0.01 . 1 . . . . A 8 LEU HA . 18768 1 66 . 1 1 8 8 LEU HB2 H 1 1.694 0.01 . 1 . . . . A 8 LEU HB2 . 18768 1 67 . 1 1 8 8 LEU HB3 H 1 1.694 0.01 . 1 . . . . A 8 LEU HB3 . 18768 1 68 . 1 1 8 8 LEU HD11 H 1 0.973 0.01 . 2 . . . . A 8 LEU HD11 . 18768 1 69 . 1 1 8 8 LEU HD12 H 1 0.973 0.01 . 2 . . . . A 8 LEU HD12 . 18768 1 70 . 1 1 8 8 LEU HD13 H 1 0.973 0.01 . 2 . . . . A 8 LEU HD13 . 18768 1 71 . 1 1 8 8 LEU HD21 H 1 0.934 0.01 . 2 . . . . A 8 LEU HD21 . 18768 1 72 . 1 1 8 8 LEU HD22 H 1 0.934 0.01 . 2 . . . . A 8 LEU HD22 . 18768 1 73 . 1 1 8 8 LEU HD23 H 1 0.934 0.01 . 2 . . . . A 8 LEU HD23 . 18768 1 74 . 1 1 8 8 LEU CA C 13 55.551 0.01 . 1 . . . . A 8 LEU CA . 18768 1 75 . 1 1 8 8 LEU CB C 13 43.092 0.01 . 1 . . . . A 8 LEU CB . 18768 1 76 . 1 1 8 8 LEU CD1 C 13 24.607 0.01 . 2 . . . . A 8 LEU CD1 . 18768 1 77 . 1 1 8 8 LEU CD2 C 13 23.401 0.01 . 2 . . . . A 8 LEU CD2 . 18768 1 78 . 1 1 9 9 THR H H 1 7.950 0.01 . 1 . . . . A 9 THR H . 18768 1 79 . 1 1 9 9 THR HA H 1 4.407 0.01 . 1 . . . . A 9 THR HA . 18768 1 80 . 1 1 9 9 THR HB H 1 4.234 0.01 . 1 . . . . A 9 THR HB . 18768 1 81 . 1 1 9 9 THR HG21 H 1 1.211 0.01 . 1 . . . . A 9 THR HG21 . 18768 1 82 . 1 1 9 9 THR HG22 H 1 1.211 0.01 . 1 . . . . A 9 THR HG22 . 18768 1 83 . 1 1 9 9 THR HG23 H 1 1.211 0.01 . 1 . . . . A 9 THR HG23 . 18768 1 84 . 1 1 9 9 THR CA C 13 61.813 0.01 . 1 . . . . A 9 THR CA . 18768 1 85 . 1 1 9 9 THR CB C 13 70.065 0.01 . 1 . . . . A 9 THR CB . 18768 1 86 . 1 1 9 9 THR CG2 C 13 21.260 0.01 . 1 . . . . A 9 THR CG2 . 18768 1 87 . 1 1 10 10 ILE H H 1 7.704 0.01 . 1 . . . . A 10 ILE H . 18768 1 88 . 1 1 10 10 ILE HA H 1 4.604 0.01 . 1 . . . . A 10 ILE HA . 18768 1 89 . 1 1 10 10 ILE HB H 1 1.907 0.01 . 1 . . . . A 10 ILE HB . 18768 1 90 . 1 1 10 10 ILE HG12 H 1 1.568 0.01 . 2 . . . . A 10 ILE HG12 . 18768 1 91 . 1 1 10 10 ILE HG13 H 1 1.203 0.01 . 2 . . . . A 10 ILE HG13 . 18768 1 92 . 1 1 10 10 ILE HG21 H 1 1.007 0.01 . 1 . . . . A 10 ILE HG21 . 18768 1 93 . 1 1 10 10 ILE HG22 H 1 1.007 0.01 . 1 . . . . A 10 ILE HG22 . 18768 1 94 . 1 1 10 10 ILE HG23 H 1 1.007 0.01 . 1 . . . . A 10 ILE HG23 . 18768 1 95 . 1 1 10 10 ILE HD11 H 1 0.893 0.01 . 1 . . . . A 10 ILE HD11 . 18768 1 96 . 1 1 10 10 ILE HD12 H 1 0.893 0.01 . 1 . . . . A 10 ILE HD12 . 18768 1 97 . 1 1 10 10 ILE HD13 H 1 0.893 0.01 . 1 . . . . A 10 ILE HD13 . 18768 1 98 . 1 1 10 10 ILE CA C 13 58.727 0.01 . 1 . . . . A 10 ILE CA . 18768 1 99 . 1 1 10 10 ILE CB C 13 39.166 0.01 . 1 . . . . A 10 ILE CB . 18768 1 100 . 1 1 10 10 ILE CG1 C 13 27.020 0.01 . 1 . . . . A 10 ILE CG1 . 18768 1 101 . 1 1 10 10 ILE CG2 C 13 17.165 0.01 . 1 . . . . A 10 ILE CG2 . 18768 1 102 . 1 1 10 10 ILE CD1 C 13 12.448 0.01 . 1 . . . . A 10 ILE CD1 . 18768 1 103 . 1 1 11 11 PRO HA H 1 4.699 0.01 . 1 . . . . A 11 PRO HA . 18768 1 104 . 1 1 11 11 PRO HB2 H 1 2.494 0.01 . 2 . . . . A 11 PRO HB2 . 18768 1 105 . 1 1 11 11 PRO HB3 H 1 1.933 0.01 . 2 . . . . A 11 PRO HB3 . 18768 1 106 . 1 1 11 11 PRO HG2 H 1 2.157 0.01 . 1 . . . . A 11 PRO HG2 . 18768 1 107 . 1 1 11 11 PRO HG3 H 1 2.157 0.01 . 1 . . . . A 11 PRO HG3 . 18768 1 108 . 1 1 11 11 PRO HD2 H 1 4.089 0.01 . 2 . . . . A 11 PRO HD2 . 18768 1 109 . 1 1 11 11 PRO HD3 H 1 3.611 0.01 . 2 . . . . A 11 PRO HD3 . 18768 1 110 . 1 1 11 11 PRO CA C 13 62.539 0.01 . 1 . . . . A 11 PRO CA . 18768 1 111 . 1 1 11 11 PRO CB C 13 31.419 0.01 . 1 . . . . A 11 PRO CB . 18768 1 112 . 1 1 11 11 PRO CG C 13 27.742 0.01 . 1 . . . . A 11 PRO CG . 18768 1 113 . 1 1 11 11 PRO CD C 13 50.965 0.01 . 1 . . . . A 11 PRO CD . 18768 1 114 . 1 1 12 12 PRO HA H 1 4.397 0.01 . 1 . . . . A 12 PRO HA . 18768 1 115 . 1 1 12 12 PRO HB2 H 1 2.391 0.01 . 2 . . . . A 12 PRO HB2 . 18768 1 116 . 1 1 12 12 PRO HB3 H 1 2.018 0.01 . 2 . . . . A 12 PRO HB3 . 18768 1 117 . 1 1 12 12 PRO HG2 H 1 2.141 0.01 . 1 . . . . A 12 PRO HG2 . 18768 1 118 . 1 1 12 12 PRO HG3 H 1 2.141 0.01 . 1 . . . . A 12 PRO HG3 . 18768 1 119 . 1 1 12 12 PRO HD2 H 1 3.922 0.01 . 2 . . . . A 12 PRO HD2 . 18768 1 120 . 1 1 12 12 PRO HD3 H 1 3.768 0.01 . 2 . . . . A 12 PRO HD3 . 18768 1 121 . 1 1 12 12 PRO CA C 13 65.575 0.01 . 1 . . . . A 12 PRO CA . 18768 1 122 . 1 1 12 12 PRO CB C 13 31.651 0.01 . 1 . . . . A 12 PRO CB . 18768 1 123 . 1 1 12 12 PRO CG C 13 27.734 0.01 . 1 . . . . A 12 PRO CG . 18768 1 124 . 1 1 12 12 PRO CD C 13 50.630 0.01 . 1 . . . . A 12 PRO CD . 18768 1 125 . 1 1 13 13 VAL H H 1 7.170 0.01 . 1 . . . . A 13 VAL H . 18768 1 126 . 1 1 13 13 VAL HA H 1 3.906 0.01 . 1 . . . . A 13 VAL HA . 18768 1 127 . 1 1 13 13 VAL HB H 1 2.142 0.01 . 1 . . . . A 13 VAL HB . 18768 1 128 . 1 1 13 13 VAL HG11 H 1 1.056 0.01 . 2 . . . . A 13 VAL HG11 . 18768 1 129 . 1 1 13 13 VAL HG12 H 1 1.056 0.01 . 2 . . . . A 13 VAL HG12 . 18768 1 130 . 1 1 13 13 VAL HG13 H 1 1.056 0.01 . 2 . . . . A 13 VAL HG13 . 18768 1 131 . 1 1 13 13 VAL HG21 H 1 1.007 0.01 . 2 . . . . A 13 VAL HG21 . 18768 1 132 . 1 1 13 13 VAL HG22 H 1 1.007 0.01 . 2 . . . . A 13 VAL HG22 . 18768 1 133 . 1 1 13 13 VAL HG23 H 1 1.007 0.01 . 2 . . . . A 13 VAL HG23 . 18768 1 134 . 1 1 13 13 VAL CA C 13 65.526 0.01 . 1 . . . . A 13 VAL CA . 18768 1 135 . 1 1 13 13 VAL CB C 13 32.068 0.01 . 1 . . . . A 13 VAL CB . 18768 1 136 . 1 1 13 13 VAL CG1 C 13 22.370 0.01 . 2 . . . . A 13 VAL CG1 . 18768 1 137 . 1 1 13 13 VAL CG2 C 13 20.465 0.01 . 2 . . . . A 13 VAL CG2 . 18768 1 138 . 1 1 14 14 VAL H H 1 7.270 0.01 . 1 . . . . A 14 VAL H . 18768 1 139 . 1 1 14 14 VAL HA H 1 3.666 0.01 . 1 . . . . A 14 VAL HA . 18768 1 140 . 1 1 14 14 VAL HB H 1 2.147 0.01 . 1 . . . . A 14 VAL HB . 18768 1 141 . 1 1 14 14 VAL HG11 H 1 1.063 0.01 . 2 . . . . A 14 VAL HG11 . 18768 1 142 . 1 1 14 14 VAL HG12 H 1 1.063 0.01 . 2 . . . . A 14 VAL HG12 . 18768 1 143 . 1 1 14 14 VAL HG13 H 1 1.063 0.01 . 2 . . . . A 14 VAL HG13 . 18768 1 144 . 1 1 14 14 VAL HG21 H 1 0.982 0.01 . 2 . . . . A 14 VAL HG21 . 18768 1 145 . 1 1 14 14 VAL HG22 H 1 0.982 0.01 . 2 . . . . A 14 VAL HG22 . 18768 1 146 . 1 1 14 14 VAL HG23 H 1 0.982 0.01 . 2 . . . . A 14 VAL HG23 . 18768 1 147 . 1 1 14 14 VAL CA C 13 66.608 0.01 . 1 . . . . A 14 VAL CA . 18768 1 148 . 1 1 14 14 VAL CB C 13 32.094 0.01 . 1 . . . . A 14 VAL CB . 18768 1 149 . 1 1 14 14 VAL CG1 C 13 21.317 0.01 . 2 . . . . A 14 VAL CG1 . 18768 1 150 . 1 1 14 14 VAL CG2 C 13 21.029 0.01 . 2 . . . . A 14 VAL CG2 . 18768 1 151 . 1 1 15 15 ALA H H 1 7.538 0.01 . 1 . . . . A 15 ALA H . 18768 1 152 . 1 1 15 15 ALA HA H 1 4.014 0.01 . 1 . . . . A 15 ALA HA . 18768 1 153 . 1 1 15 15 ALA HB1 H 1 1.499 0.01 . 1 . . . . A 15 ALA HB1 . 18768 1 154 . 1 1 15 15 ALA HB2 H 1 1.499 0.01 . 1 . . . . A 15 ALA HB2 . 18768 1 155 . 1 1 15 15 ALA HB3 H 1 1.499 0.01 . 1 . . . . A 15 ALA HB3 . 18768 1 156 . 1 1 15 15 ALA CA C 13 54.676 0.01 . 1 . . . . A 15 ALA CA . 18768 1 157 . 1 1 15 15 ALA CB C 13 17.857 0.01 . 1 . . . . A 15 ALA CB . 18768 1 158 . 1 1 16 16 LEU H H 1 7.857 0.01 . 1 . . . . A 16 LEU H . 18768 1 159 . 1 1 16 16 LEU HA H 1 4.159 0.01 . 1 . . . . A 16 LEU HA . 18768 1 160 . 1 1 16 16 LEU HB2 H 1 1.937 0.01 . 2 . . . . A 16 LEU HB2 . 18768 1 161 . 1 1 16 16 LEU HB3 H 1 1.747 0.01 . 2 . . . . A 16 LEU HB3 . 18768 1 162 . 1 1 16 16 LEU HG H 1 1.743 0.01 . 1 . . . . A 16 LEU HG . 18768 1 163 . 1 1 16 16 LEU HD11 H 1 0.950 0.01 . 2 . . . . A 16 LEU HD11 . 18768 1 164 . 1 1 16 16 LEU HD12 H 1 0.950 0.01 . 2 . . . . A 16 LEU HD12 . 18768 1 165 . 1 1 16 16 LEU HD13 H 1 0.950 0.01 . 2 . . . . A 16 LEU HD13 . 18768 1 166 . 1 1 16 16 LEU HD21 H 1 0.920 0.01 . 2 . . . . A 16 LEU HD21 . 18768 1 167 . 1 1 16 16 LEU HD22 H 1 0.920 0.01 . 2 . . . . A 16 LEU HD22 . 18768 1 168 . 1 1 16 16 LEU HD23 H 1 0.920 0.01 . 2 . . . . A 16 LEU HD23 . 18768 1 169 . 1 1 16 16 LEU CA C 13 58.556 0.01 . 1 . . . . A 16 LEU CA . 18768 1 170 . 1 1 16 16 LEU CB C 13 42.076 0.01 . 1 . . . . A 16 LEU CB . 18768 1 171 . 1 1 16 16 LEU CG C 13 27.305 0.01 . 1 . . . . A 16 LEU CG . 18768 1 172 . 1 1 16 16 LEU CD1 C 13 24.256 0.01 . 2 . . . . A 16 LEU CD1 . 18768 1 173 . 1 1 16 16 LEU CD2 C 13 23.326 0.01 . 2 . . . . A 16 LEU CD2 . 18768 1 174 . 1 1 17 17 VAL H H 1 8.136 0.01 . 1 . . . . A 17 VAL H . 18768 1 175 . 1 1 17 17 VAL HA H 1 3.629 0.01 . 1 . . . . A 17 VAL HA . 18768 1 176 . 1 1 17 17 VAL HB H 1 2.383 0.01 . 1 . . . . A 17 VAL HB . 18768 1 177 . 1 1 17 17 VAL HG11 H 1 1.130 0.01 . 2 . . . . A 17 VAL HG11 . 18768 1 178 . 1 1 17 17 VAL HG12 H 1 1.130 0.01 . 2 . . . . A 17 VAL HG12 . 18768 1 179 . 1 1 17 17 VAL HG13 H 1 1.130 0.01 . 2 . . . . A 17 VAL HG13 . 18768 1 180 . 1 1 17 17 VAL HG21 H 1 0.969 0.01 . 2 . . . . A 17 VAL HG21 . 18768 1 181 . 1 1 17 17 VAL HG22 H 1 0.969 0.01 . 2 . . . . A 17 VAL HG22 . 18768 1 182 . 1 1 17 17 VAL HG23 H 1 0.969 0.01 . 2 . . . . A 17 VAL HG23 . 18768 1 183 . 1 1 17 17 VAL CA C 13 67.732 0.01 . 1 . . . . A 17 VAL CA . 18768 1 184 . 1 1 17 17 VAL CB C 13 32.060 0.01 . 1 . . . . A 17 VAL CB . 18768 1 185 . 1 1 17 17 VAL CG1 C 13 22.322 0.01 . 2 . . . . A 17 VAL CG1 . 18768 1 186 . 1 1 17 17 VAL CG2 C 13 20.806 0.01 . 2 . . . . A 17 VAL CG2 . 18768 1 187 . 1 1 18 18 VAL H H 1 8.535 0.01 . 1 . . . . A 18 VAL H . 18768 1 188 . 1 1 18 18 VAL HA H 1 3.645 0.01 . 1 . . . . A 18 VAL HA . 18768 1 189 . 1 1 18 18 VAL HB H 1 2.234 0.01 . 1 . . . . A 18 VAL HB . 18768 1 190 . 1 1 18 18 VAL HG11 H 1 1.103 0.01 . 2 . . . . A 18 VAL HG11 . 18768 1 191 . 1 1 18 18 VAL HG12 H 1 1.103 0.01 . 2 . . . . A 18 VAL HG12 . 18768 1 192 . 1 1 18 18 VAL HG13 H 1 1.103 0.01 . 2 . . . . A 18 VAL HG13 . 18768 1 193 . 1 1 18 18 VAL HG21 H 1 0.978 0.01 . 2 . . . . A 18 VAL HG21 . 18768 1 194 . 1 1 18 18 VAL HG22 H 1 0.978 0.01 . 2 . . . . A 18 VAL HG22 . 18768 1 195 . 1 1 18 18 VAL HG23 H 1 0.978 0.01 . 2 . . . . A 18 VAL HG23 . 18768 1 196 . 1 1 18 18 VAL CA C 13 67.868 0.01 . 1 . . . . A 18 VAL CA . 18768 1 197 . 1 1 18 18 VAL CB C 13 32.143 0.01 . 1 . . . . A 18 VAL CB . 18768 1 198 . 1 1 18 18 VAL CG1 C 13 22.475 0.01 . 2 . . . . A 18 VAL CG1 . 18768 1 199 . 1 1 18 18 VAL CG2 C 13 20.768 0.01 . 2 . . . . A 18 VAL CG2 . 18768 1 200 . 1 1 19 19 MET H H 1 8.788 0.01 . 1 . . . . A 19 MET H . 18768 1 201 . 1 1 19 19 MET HA H 1 4.359 0.01 . 1 . . . . A 19 MET HA . 18768 1 202 . 1 1 19 19 MET HB2 H 1 2.347 0.01 . 2 . . . . A 19 MET HB2 . 18768 1 203 . 1 1 19 19 MET HB3 H 1 2.154 0.01 . 2 . . . . A 19 MET HB3 . 18768 1 204 . 1 1 19 19 MET HG2 H 1 2.828 0.01 . 2 . . . . A 19 MET HG2 . 18768 1 205 . 1 1 19 19 MET HG3 H 1 2.635 0.01 . 2 . . . . A 19 MET HG3 . 18768 1 206 . 1 1 19 19 MET HE1 H 1 2.032 0.01 . 1 . . . . A 19 MET HE1 . 18768 1 207 . 1 1 19 19 MET HE2 H 1 2.032 0.01 . 1 . . . . A 19 MET HE2 . 18768 1 208 . 1 1 19 19 MET HE3 H 1 2.032 0.01 . 1 . . . . A 19 MET HE3 . 18768 1 209 . 1 1 19 19 MET CA C 13 59.102 0.01 . 1 . . . . A 19 MET CA . 18768 1 210 . 1 1 19 19 MET CB C 13 32.616 0.01 . 1 . . . . A 19 MET CB . 18768 1 211 . 1 1 19 19 MET CG C 13 32.723 0.01 . 1 . . . . A 19 MET CG . 18768 1 212 . 1 1 19 19 MET CE C 13 16.244 0.01 . 1 . . . . A 19 MET CE . 18768 1 213 . 1 1 20 20 SER H H 1 8.348 0.01 . 1 . . . . A 20 SER H . 18768 1 214 . 1 1 20 20 SER HA H 1 4.359 0.01 . 1 . . . . A 20 SER HA . 18768 1 215 . 1 1 20 20 SER HB2 H 1 4.165 0.01 . 2 . . . . A 20 SER HB2 . 18768 1 216 . 1 1 20 20 SER HB3 H 1 4.079 0.01 . 2 . . . . A 20 SER HB3 . 18768 1 217 . 1 1 20 20 SER CA C 13 62.184 0.01 . 1 . . . . A 20 SER CA . 18768 1 218 . 1 1 20 20 SER CB C 13 63.202 0.01 . 1 . . . . A 20 SER CB . 18768 1 219 . 1 1 21 21 ARG H H 1 8.134 0.01 . 1 . . . . A 21 ARG H . 18768 1 220 . 1 1 21 21 ARG HA H 1 4.277 0.01 . 1 . . . . A 21 ARG HA . 18768 1 221 . 1 1 21 21 ARG HB2 H 1 2.021 0.01 . 2 . . . . A 21 ARG HB2 . 18768 1 222 . 1 1 21 21 ARG HB3 H 1 1.957 0.01 . 2 . . . . A 21 ARG HB3 . 18768 1 223 . 1 1 21 21 ARG HG2 H 1 1.802 0.01 . 2 . . . . A 21 ARG HG2 . 18768 1 224 . 1 1 21 21 ARG HG3 H 1 1.688 0.01 . 2 . . . . A 21 ARG HG3 . 18768 1 225 . 1 1 21 21 ARG HD2 H 1 3.137 0.01 . 1 . . . . A 21 ARG HD2 . 18768 1 226 . 1 1 21 21 ARG HD3 H 1 3.137 0.01 . 1 . . . . A 21 ARG HD3 . 18768 1 227 . 1 1 21 21 ARG HE H 1 7.041 0.01 . 1 . . . . A 21 ARG HE . 18768 1 228 . 1 1 21 21 ARG CA C 13 58.972 0.01 . 1 . . . . A 21 ARG CA . 18768 1 229 . 1 1 21 21 ARG CB C 13 30.267 0.01 . 1 . . . . A 21 ARG CB . 18768 1 230 . 1 1 21 21 ARG CG C 13 27.612 0.01 . 1 . . . . A 21 ARG CG . 18768 1 231 . 1 1 21 21 ARG CD C 13 43.492 0.01 . 1 . . . . A 21 ARG CD . 18768 1 232 . 1 1 22 22 PHE H H 1 8.414 0.01 . 1 . . . . A 22 PHE H . 18768 1 233 . 1 1 22 22 PHE HA H 1 4.560 0.01 . 1 . . . . A 22 PHE HA . 18768 1 234 . 1 1 22 22 PHE HB2 H 1 3.296 0.01 . 1 . . . . A 22 PHE HB2 . 18768 1 235 . 1 1 22 22 PHE HB3 H 1 3.296 0.01 . 1 . . . . A 22 PHE HB3 . 18768 1 236 . 1 1 22 22 PHE HD1 H 1 7.346 0.01 . 1 . . . . A 22 PHE HD1 . 18768 1 237 . 1 1 22 22 PHE HD2 H 1 7.346 0.01 . 1 . . . . A 22 PHE HD2 . 18768 1 238 . 1 1 22 22 PHE CA C 13 61.080 0.01 . 1 . . . . A 22 PHE CA . 18768 1 239 . 1 1 22 22 PHE CB C 13 39.364 0.01 . 1 . . . . A 22 PHE CB . 18768 1 240 . 1 1 23 23 GLY H H 1 8.452 0.01 . 1 . . . . A 23 GLY H . 18768 1 241 . 1 1 23 23 GLY HA2 H 1 4.035 0.01 . 2 . . . . A 23 GLY HA2 . 18768 1 242 . 1 1 23 23 GLY HA3 H 1 3.901 0.01 . 2 . . . . A 23 GLY HA3 . 18768 1 243 . 1 1 23 23 GLY CA C 13 47.190 0.01 . 1 . . . . A 23 GLY CA . 18768 1 244 . 1 1 24 24 PHE H H 1 8.065 0.01 . 1 . . . . A 24 PHE H . 18768 1 245 . 1 1 24 24 PHE HA H 1 4.341 0.01 . 1 . . . . A 24 PHE HA . 18768 1 246 . 1 1 24 24 PHE HB2 H 1 3.199 0.01 . 2 . . . . A 24 PHE HB2 . 18768 1 247 . 1 1 24 24 PHE HB3 H 1 3.110 0.01 . 2 . . . . A 24 PHE HB3 . 18768 1 248 . 1 1 24 24 PHE HD1 H 1 6.912 0.01 . 1 . . . . A 24 PHE HD1 . 18768 1 249 . 1 1 24 24 PHE HD2 H 1 6.912 0.01 . 1 . . . . A 24 PHE HD2 . 18768 1 250 . 1 1 24 24 PHE HE1 H 1 7.216 0.01 . 1 . . . . A 24 PHE HE1 . 18768 1 251 . 1 1 24 24 PHE HE2 H 1 7.216 0.01 . 1 . . . . A 24 PHE HE2 . 18768 1 252 . 1 1 24 24 PHE CA C 13 61.428 0.01 . 1 . . . . A 24 PHE CA . 18768 1 253 . 1 1 24 24 PHE CB C 13 39.448 0.01 . 1 . . . . A 24 PHE CB . 18768 1 254 . 1 1 25 25 PHE H H 1 8.097 0.01 . 1 . . . . A 25 PHE H . 18768 1 255 . 1 1 25 25 PHE HA H 1 4.234 0.01 . 1 . . . . A 25 PHE HA . 18768 1 256 . 1 1 25 25 PHE HB2 H 1 3.241 0.01 . 2 . . . . A 25 PHE HB2 . 18768 1 257 . 1 1 25 25 PHE HB3 H 1 3.139 0.01 . 2 . . . . A 25 PHE HB3 . 18768 1 258 . 1 1 25 25 PHE HD1 H 1 7.341 0.01 . 1 . . . . A 25 PHE HD1 . 18768 1 259 . 1 1 25 25 PHE HD2 H 1 7.341 0.01 . 1 . . . . A 25 PHE HD2 . 18768 1 260 . 1 1 25 25 PHE CA C 13 61.230 0.01 . 1 . . . . A 25 PHE CA . 18768 1 261 . 1 1 25 25 PHE CB C 13 38.920 0.01 . 1 . . . . A 25 PHE CB . 18768 1 262 . 1 1 26 26 ALA H H 1 8.340 0.01 . 1 . . . . A 26 ALA H . 18768 1 263 . 1 1 26 26 ALA HA H 1 4.018 0.01 . 1 . . . . A 26 ALA HA . 18768 1 264 . 1 1 26 26 ALA HB1 H 1 1.303 0.01 . 1 . . . . A 26 ALA HB1 . 18768 1 265 . 1 1 26 26 ALA HB2 H 1 1.303 0.01 . 1 . . . . A 26 ALA HB2 . 18768 1 266 . 1 1 26 26 ALA HB3 H 1 1.303 0.01 . 1 . . . . A 26 ALA HB3 . 18768 1 267 . 1 1 26 26 ALA CA C 13 55.800 0.01 . 1 . . . . A 26 ALA CA . 18768 1 268 . 1 1 26 26 ALA CB C 13 17.992 0.01 . 1 . . . . A 26 ALA CB . 18768 1 269 . 1 1 27 27 HIS H H 1 7.743 0.01 . 1 . . . . A 27 HIS H . 18768 1 270 . 1 1 27 27 HIS HA H 1 4.472 0.01 . 1 . . . . A 27 HIS HA . 18768 1 271 . 1 1 27 27 HIS HB2 H 1 3.346 0.01 . 2 . . . . A 27 HIS HB2 . 18768 1 272 . 1 1 27 27 HIS HB3 H 1 3.242 0.01 . 2 . . . . A 27 HIS HB3 . 18768 1 273 . 1 1 27 27 HIS HD2 H 1 7.346 0.01 . 1 . . . . A 27 HIS HD2 . 18768 1 274 . 1 1 27 27 HIS HE1 H 1 8.416 0.01 . 1 . . . . A 27 HIS HE1 . 18768 1 275 . 1 1 27 27 HIS CA C 13 57.355 0.01 . 1 . . . . A 27 HIS CA . 18768 1 276 . 1 1 27 27 HIS CB C 13 28.320 0.01 . 1 . . . . A 27 HIS CB . 18768 1 277 . 1 1 28 28 LEU H H 1 7.749 0.01 . 1 . . . . A 28 LEU H . 18768 1 278 . 1 1 28 28 LEU HA H 1 4.285 0.01 . 1 . . . . A 28 LEU HA . 18768 1 279 . 1 1 28 28 LEU HB2 H 1 1.683 0.01 . 2 . . . . A 28 LEU HB2 . 18768 1 280 . 1 1 28 28 LEU HB3 H 1 1.577 0.01 . 2 . . . . A 28 LEU HB3 . 18768 1 281 . 1 1 28 28 LEU HG H 1 1.534 0.01 . 1 . . . . A 28 LEU HG . 18768 1 282 . 1 1 28 28 LEU HD11 H 1 0.839 0.01 . 2 . . . . A 28 LEU HD11 . 18768 1 283 . 1 1 28 28 LEU HD12 H 1 0.839 0.01 . 2 . . . . A 28 LEU HD12 . 18768 1 284 . 1 1 28 28 LEU HD13 H 1 0.839 0.01 . 2 . . . . A 28 LEU HD13 . 18768 1 285 . 1 1 28 28 LEU HD21 H 1 0.790 0.01 . 2 . . . . A 28 LEU HD21 . 18768 1 286 . 1 1 28 28 LEU HD22 H 1 0.790 0.01 . 2 . . . . A 28 LEU HD22 . 18768 1 287 . 1 1 28 28 LEU HD23 H 1 0.790 0.01 . 2 . . . . A 28 LEU HD23 . 18768 1 288 . 1 1 28 28 LEU CA C 13 55.890 0.01 . 1 . . . . A 28 LEU CA . 18768 1 289 . 1 1 28 28 LEU CB C 13 43.092 0.01 . 1 . . . . A 28 LEU CB . 18768 1 290 . 1 1 28 28 LEU CG C 13 27.016 0.01 . 1 . . . . A 28 LEU CG . 18768 1 291 . 1 1 28 28 LEU CD1 C 13 24.821 0.01 . 2 . . . . A 28 LEU CD1 . 18768 1 292 . 1 1 28 28 LEU CD2 C 13 22.885 0.01 . 2 . . . . A 28 LEU CD2 . 18768 1 293 . 1 1 29 29 LEU H H 1 7.406 0.01 . 1 . . . . A 29 LEU H . 18768 1 294 . 1 1 29 29 LEU HA H 1 4.513 0.01 . 1 . . . . A 29 LEU HA . 18768 1 295 . 1 1 29 29 LEU HB2 H 1 1.697 0.01 . 2 . . . . A 29 LEU HB2 . 18768 1 296 . 1 1 29 29 LEU HB3 H 1 1.520 0.01 . 2 . . . . A 29 LEU HB3 . 18768 1 297 . 1 1 29 29 LEU HG H 1 1.759 0.01 . 1 . . . . A 29 LEU HG . 18768 1 298 . 1 1 29 29 LEU HD11 H 1 0.939 0.01 . 2 . . . . A 29 LEU HD11 . 18768 1 299 . 1 1 29 29 LEU HD12 H 1 0.939 0.01 . 2 . . . . A 29 LEU HD12 . 18768 1 300 . 1 1 29 29 LEU HD13 H 1 0.939 0.01 . 2 . . . . A 29 LEU HD13 . 18768 1 301 . 1 1 29 29 LEU HD21 H 1 0.907 0.01 . 2 . . . . A 29 LEU HD21 . 18768 1 302 . 1 1 29 29 LEU HD22 H 1 0.907 0.01 . 2 . . . . A 29 LEU HD22 . 18768 1 303 . 1 1 29 29 LEU HD23 H 1 0.907 0.01 . 2 . . . . A 29 LEU HD23 . 18768 1 304 . 1 1 29 29 LEU CA C 13 54.236 0.01 . 1 . . . . A 29 LEU CA . 18768 1 305 . 1 1 29 29 LEU CB C 13 41.844 0.01 . 1 . . . . A 29 LEU CB . 18768 1 306 . 1 1 29 29 LEU CG C 13 27.349 0.01 . 1 . . . . A 29 LEU CG . 18768 1 307 . 1 1 29 29 LEU CD1 C 13 24.970 0.01 . 2 . . . . A 29 LEU CD1 . 18768 1 308 . 1 1 29 29 LEU CD2 C 13 22.819 0.01 . 2 . . . . A 29 LEU CD2 . 18768 1 309 . 1 1 30 30 PRO HA H 1 4.447 0.01 . 1 . . . . A 30 PRO HA . 18768 1 310 . 1 1 30 30 PRO HB2 H 1 2.296 0.01 . 2 . . . . A 30 PRO HB2 . 18768 1 311 . 1 1 30 30 PRO HB3 H 1 1.942 0.01 . 2 . . . . A 30 PRO HB3 . 18768 1 312 . 1 1 30 30 PRO HG2 H 1 2.082 0.01 . 2 . . . . A 30 PRO HG2 . 18768 1 313 . 1 1 30 30 PRO HG3 H 1 2.040 0.01 . 2 . . . . A 30 PRO HG3 . 18768 1 314 . 1 1 30 30 PRO HD2 H 1 3.842 0.01 . 2 . . . . A 30 PRO HD2 . 18768 1 315 . 1 1 30 30 PRO HD3 H 1 3.584 0.01 . 2 . . . . A 30 PRO HD3 . 18768 1 316 . 1 1 30 30 PRO CA C 13 63.810 0.01 . 1 . . . . A 30 PRO CA . 18768 1 317 . 1 1 30 30 PRO CB C 13 31.840 0.01 . 1 . . . . A 30 PRO CB . 18768 1 318 . 1 1 30 30 PRO CG C 13 27.571 0.01 . 1 . . . . A 30 PRO CG . 18768 1 319 . 1 1 30 30 PRO CD C 13 50.692 0.01 . 1 . . . . A 30 PRO CD . 18768 1 320 . 1 1 31 31 ARG H H 1 7.969 0.01 . 1 . . . . A 31 ARG H . 18768 1 321 . 1 1 31 31 ARG HA H 1 4.348 0.01 . 1 . . . . A 31 ARG HA . 18768 1 322 . 1 1 31 31 ARG HB2 H 1 1.927 0.01 . 2 . . . . A 31 ARG HB2 . 18768 1 323 . 1 1 31 31 ARG HB3 H 1 1.813 0.01 . 2 . . . . A 31 ARG HB3 . 18768 1 324 . 1 1 31 31 ARG HG2 H 1 1.688 0.01 . 1 . . . . A 31 ARG HG2 . 18768 1 325 . 1 1 31 31 ARG HG3 H 1 1.688 0.01 . 1 . . . . A 31 ARG HG3 . 18768 1 326 . 1 1 31 31 ARG HD2 H 1 3.232 0.01 . 1 . . . . A 31 ARG HD2 . 18768 1 327 . 1 1 31 31 ARG HD3 H 1 3.232 0.01 . 1 . . . . A 31 ARG HD3 . 18768 1 328 . 1 1 31 31 ARG HE H 1 7.203 0.01 . 1 . . . . A 31 ARG HE . 18768 1 329 . 1 1 31 31 ARG CA C 13 55.787 0.01 . 1 . . . . A 31 ARG CA . 18768 1 330 . 1 1 31 31 ARG CB C 13 31.380 0.01 . 1 . . . . A 31 ARG CB . 18768 1 331 . 1 1 31 31 ARG CG C 13 27.357 0.01 . 1 . . . . A 31 ARG CG . 18768 1 332 . 1 1 31 31 ARG CD C 13 43.492 0.01 . 1 . . . . A 31 ARG CD . 18768 1 stop_ save_