data_18405 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18405 _Entry.Title ; Structure of Sviceucin, an type I lasso peptide from Streptomyces sviceus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-18 _Entry.Accession_date 2012-04-18 _Entry.Last_release_date 2012-08-30 _Entry.Original_release_date 2012-08-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Yanyan Li . . . 18405 2 Remi Ducasse . . . 18405 3 Alain Blond . . . 18405 4 Severine Zirah . . . 18405 5 Christophe Goulard . . . 18405 6 Ewen Lescop . . . 18405 7 Eric Guittet . . . 18405 8 Jean-Luc Pernodet . . . 18405 9 Sylvie Rebuffat . . . 18405 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' . 18405 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 18405 'lasso peptide' . 18405 'macrolactam ring' . 18405 Sviceucin . 18405 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18405 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 59 18405 '1H chemical shifts' 119 18405 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-08-30 2012-04-18 original author . 18405 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LS1 'BMRB Entry Tracking System' 18405 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18405 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure and biosynthesis of Sviceucin, an type I lasso peptide from Streptomyces sviceus' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yanyan Li . . . 18405 1 2 Remi Ducasse . . . 18405 1 3 Alain Blond . . . 18405 1 4 Severine Zirah . . . 18405 1 5 Christophe Goulard . . . 18405 1 6 Ewen Lescop . . . 18405 1 7 Eric Guittet . . . 18405 1 8 Jean-Luc Pernodet . . . 18405 1 9 Sylvie Rebuffat . . . 18405 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18405 _Assembly.ID 1 _Assembly.Name Sviceucin _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 Sviceucin 1 $entity A . yes native no no . . . 18405 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide SING . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 13 13 SG . Sviceucin 1 CYS SG . Sviceucin 13 CYS SG 18405 1 2 disulfide SING . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 19 19 SG . Sviceucin 7 CYS SG . Sviceucin 19 CYS SG 18405 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18405 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; CVWGGDCTDFLGCGTAWICV ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2106.426 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2LS1 . "Structure Of Sviceucin, An Antibacterial Type I Lasso Peptide From Streptomyces Sviceus" . . . . . 100.00 20 100.00 100.00 7.41e-04 . . . . 18405 1 2 no GB EDY58505 . "conserved hypothetical protein [Streptomyces sviceus ATCC 29083]" . . . . . 100.00 56 100.00 100.00 8.46e-05 . . . . 18405 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 . CYS . 18405 1 2 . VAL . 18405 1 3 . TRP . 18405 1 4 . GLY . 18405 1 5 . GLY . 18405 1 6 . ASP . 18405 1 7 . CYS . 18405 1 8 . THR . 18405 1 9 . ASP . 18405 1 10 . PHE . 18405 1 11 . LEU . 18405 1 12 . GLY . 18405 1 13 . CYS . 18405 1 14 . GLY . 18405 1 15 . THR . 18405 1 16 . ALA . 18405 1 17 . TRP . 18405 1 18 . ILE . 18405 1 19 . CYS . 18405 1 20 . VAL . 18405 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 . CYS 1 1 18405 1 . VAL 2 2 18405 1 . TRP 3 3 18405 1 . GLY 4 4 18405 1 . GLY 5 5 18405 1 . ASP 6 6 18405 1 . CYS 7 7 18405 1 . THR 8 8 18405 1 . ASP 9 9 18405 1 . PHE 10 10 18405 1 . LEU 11 11 18405 1 . GLY 12 12 18405 1 . CYS 13 13 18405 1 . GLY 14 14 18405 1 . THR 15 15 18405 1 . ALA 16 16 18405 1 . TRP 17 17 18405 1 . ILE 18 18 18405 1 . CYS 19 19 18405 1 . VAL 20 20 18405 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 18405 _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 $entity . 285530 organism . 'Streptomyces sviceus' 'high GC Gram+' . . Bacteria . Streptomyces sviceus . . . . . . . . . . . . . . . . . . . . . 18405 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 18405 _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 $entity . 'recombinant technology' 'Streptomyces coelicolor' . . . Streptomyces coelicolor M1154 . . . . . . . . . . . . cosmid . . pWED4 . . . . . . 18405 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18405 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 Sviceucin 'natural abundance' . . 1 $entity . . 2.4 . . mM . . . . 18405 1 2 Methanol 'natural abundance' . . . . . . 2.4 . . mM . . . . 18405 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 18405 _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 pressure 1 . atm 18405 1 temperature 298 . K 18405 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18405 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18405 1 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . 18405 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18405 1 processing 18405 1 'structure solution' 18405 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18405 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18405 _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 Bruker Avance . 600 cryoprobe . . 18405 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 18405 _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 . . . . . . . . . . . . . . . . 18405 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18405 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18405 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18405 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 18405 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 methanol 'methyl carbon' . . . . ppm 49 internal direct 1.0 . . . . . . . . . 18405 1 H 1 methanol 'methyl protons' . . . . ppm 3.313 internal direct 1.0 . . . . . . . . . 18405 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 18405 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 18405 1 3 '2D 1H-13C HSQC' . . . 18405 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 CYS HA H 1 4.862 0.0025 . 1 . . . . 1 CYS HA . 18405 1 2 . 1 1 1 1 CYS HB2 H 1 2.498 0.0025 . 2 . . . . 1 CYS HB2 . 18405 1 3 . 1 1 1 1 CYS HB3 H 1 3.669 0.0025 . 2 . . . . 1 CYS HB3 . 18405 1 4 . 1 1 1 1 CYS H H 1 8.688 0.0025 . 1 . . . . 1 CYS H . 18405 1 5 . 1 1 1 1 CYS CB C 13 44.52 0.025 . 1 . . . . 1 CYS CB . 18405 1 6 . 1 1 2 2 VAL H H 1 9.194 0.0025 . 1 . . . . 2 VAL H . 18405 1 7 . 1 1 2 2 VAL HA H 1 4.859 0.0025 . 1 . . . . 2 VAL HA . 18405 1 8 . 1 1 2 2 VAL HB H 1 2.29 0.0025 . 1 . . . . 2 VAL HB . 18405 1 9 . 1 1 2 2 VAL HG11 H 1 0.723 0.0025 . 2 . . . . 2 VAL HG11 . 18405 1 10 . 1 1 2 2 VAL HG12 H 1 0.723 0.0025 . 2 . . . . 2 VAL HG12 . 18405 1 11 . 1 1 2 2 VAL HG13 H 1 0.723 0.0025 . 2 . . . . 2 VAL HG13 . 18405 1 12 . 1 1 2 2 VAL HG21 H 1 0.318 0.0025 . 2 . . . . 2 VAL HG21 . 18405 1 13 . 1 1 2 2 VAL HG22 H 1 0.318 0.0025 . 2 . . . . 2 VAL HG22 . 18405 1 14 . 1 1 2 2 VAL HG23 H 1 0.318 0.0025 . 2 . . . . 2 VAL HG23 . 18405 1 15 . 1 1 2 2 VAL CA C 13 58.427 0.025 . 1 . . . . 2 VAL CA . 18405 1 16 . 1 1 2 2 VAL CB C 13 32.195 0.025 . 1 . . . . 2 VAL CB . 18405 1 17 . 1 1 2 2 VAL CG1 C 13 19.558 0.025 . 2 . . . . 2 VAL CG1 . 18405 1 18 . 1 1 2 2 VAL CG2 C 13 16.66 0.025 . 2 . . . . 2 VAL CG2 . 18405 1 19 . 1 1 3 3 TRP H H 1 8.721 0.0025 . 1 . . . . 3 TRP H . 18405 1 20 . 1 1 3 3 TRP HA H 1 4.87 0.0025 . 1 . . . . 3 TRP HA . 18405 1 21 . 1 1 3 3 TRP HB2 H 1 3.262 0.0025 . 2 . . . . 3 TRP HB2 . 18405 1 22 . 1 1 3 3 TRP HB3 H 1 3.328 0.0025 . 2 . . . . 3 TRP HB3 . 18405 1 23 . 1 1 3 3 TRP HD1 H 1 7.197 0.0025 . 1 . . . . 3 TRP HD1 . 18405 1 24 . 1 1 3 3 TRP HE1 H 1 10.464 0.0025 . 1 . . . . 3 TRP HE1 . 18405 1 25 . 1 1 3 3 TRP HE3 H 1 7.625 0.0025 . 1 . . . . 3 TRP HE3 . 18405 1 26 . 1 1 3 3 TRP HZ2 H 1 7.384 0.0025 . 1 . . . . 3 TRP HZ2 . 18405 1 27 . 1 1 3 3 TRP HZ3 H 1 7.078 0.0025 . 1 . . . . 3 TRP HZ3 . 18405 1 28 . 1 1 3 3 TRP HH2 H 1 7.131 0.0025 . 1 . . . . 3 TRP HH2 . 18405 1 29 . 1 1 3 3 TRP CA C 13 55.776 0.025 . 1 . . . . 3 TRP CA . 18405 1 30 . 1 1 3 3 TRP CB C 13 29.573 0.025 . 1 . . . . 3 TRP CB . 18405 1 31 . 1 1 3 3 TRP CD1 C 13 124.37 0.025 . 1 . . . . 3 TRP CD1 . 18405 1 32 . 1 1 3 3 TRP CE3 C 13 118.825 0.025 . 1 . . . . 3 TRP CE3 . 18405 1 33 . 1 1 3 3 TRP CZ2 C 13 112.162 0.025 . 1 . . . . 3 TRP CZ2 . 18405 1 34 . 1 1 3 3 TRP CZ3 C 13 119.584 0.025 . 1 . . . . 3 TRP CZ3 . 18405 1 35 . 1 1 3 3 TRP CH2 C 13 122.267 0.025 . 1 . . . . 3 TRP CH2 . 18405 1 36 . 1 1 4 4 GLY H H 1 8.193 0.0025 . 1 . . . . 4 GLY H . 18405 1 37 . 1 1 4 4 GLY HA2 H 1 3.127 0.0025 . 2 . . . . 4 GLY HA2 . 18405 1 38 . 1 1 4 4 GLY HA3 H 1 4.018 0.0025 . 2 . . . . 4 GLY HA3 . 18405 1 39 . 1 1 4 4 GLY CA C 13 44.651 0.025 . 1 . . . . 4 GLY CA . 18405 1 40 . 1 1 5 5 GLY H H 1 8.646 0.0025 . 1 . . . . 5 GLY H . 18405 1 41 . 1 1 5 5 GLY HA2 H 1 3.784 0.0025 . 2 . . . . 5 GLY HA2 . 18405 1 42 . 1 1 5 5 GLY HA3 H 1 4.158 0.0025 . 2 . . . . 5 GLY HA3 . 18405 1 43 . 1 1 5 5 GLY CA C 13 42.116 0.025 . 1 . . . . 5 GLY CA . 18405 1 44 . 1 1 6 6 ASP H H 1 8.237 0.0025 . 1 . . . . 6 ASP H . 18405 1 45 . 1 1 6 6 ASP HA H 1 4.908 0.0025 . 1 . . . . 6 ASP HA . 18405 1 46 . 1 1 6 6 ASP HB2 H 1 2.685 0.0025 . 2 . . . . 6 ASP HB2 . 18405 1 47 . 1 1 6 6 ASP HB3 H 1 2.879 0.0025 . 2 . . . . 6 ASP HB3 . 18405 1 48 . 1 1 6 6 ASP CA C 13 51.55 0.025 . 1 . . . . 6 ASP CA . 18405 1 49 . 1 1 6 6 ASP CB C 13 37.574 0.025 . 1 . . . . 6 ASP CB . 18405 1 50 . 1 1 7 7 CYS H H 1 7.835 0.0025 . 1 . . . . 7 CYS H . 18405 1 51 . 1 1 7 7 CYS HA H 1 4.901 0.0025 . 1 . . . . 7 CYS HA . 18405 1 52 . 1 1 7 7 CYS HB2 H 1 3.317 0.0025 . 2 . . . . 7 CYS HB2 . 18405 1 53 . 1 1 7 7 CYS HB3 H 1 3.373 0.0025 . 2 . . . . 7 CYS HB3 . 18405 1 54 . 1 1 7 7 CYS CA C 13 53.21 0.025 . 1 . . . . 7 CYS CA . 18405 1 55 . 1 1 7 7 CYS CB C 13 43.9 0.025 . 1 . . . . 7 CYS CB . 18405 1 56 . 1 1 8 8 THR H H 1 8.501 0.0025 . 1 . . . . 8 THR H . 18405 1 57 . 1 1 8 8 THR HA H 1 4.629 0.0025 . 1 . . . . 8 THR HA . 18405 1 58 . 1 1 8 8 THR HB H 1 3.864 0.0025 . 1 . . . . 8 THR HB . 18405 1 59 . 1 1 8 8 THR HG21 H 1 1.19 0.0025 . 1 . . . . 8 THR HG21 . 18405 1 60 . 1 1 8 8 THR HG22 H 1 1.19 0.0025 . 1 . . . . 8 THR HG22 . 18405 1 61 . 1 1 8 8 THR HG23 H 1 1.19 0.0025 . 1 . . . . 8 THR HG23 . 18405 1 62 . 1 1 8 8 THR CA C 13 61.705 0.0025 . 1 . . . . 8 THR CA . 18405 1 63 . 1 1 8 8 THR CB C 13 68.438 0.0025 . 1 . . . . 8 THR CB . 18405 1 64 . 1 1 8 8 THR CG2 C 13 20.24 0.0025 . 1 . . . . 8 THR CG2 . 18405 1 65 . 1 1 9 9 ASP H H 1 7.887 0.0025 . 1 . . . . 9 ASP H . 18405 1 66 . 1 1 9 9 ASP HA H 1 4.612 0.0025 . 1 . . . . 9 ASP HA . 18405 1 67 . 1 1 9 9 ASP HB2 H 1 2.832 0.0025 . 2 . . . . 9 ASP HB2 . 18405 1 68 . 1 1 9 9 ASP HB3 H 1 2.889 0.0025 . 2 . . . . 9 ASP HB3 . 18405 1 69 . 1 1 9 9 ASP CA C 13 52.97 0.025 . 1 . . . . 9 ASP CA . 18405 1 70 . 1 1 9 9 ASP CB C 13 35.754 0.025 . 1 . . . . 9 ASP CB . 18405 1 71 . 1 1 10 10 PHE H H 1 8.541 0.0025 . 1 . . . . 10 PHE H . 18405 1 72 . 1 1 10 10 PHE HA H 1 4.409 0.0025 . 1 . . . . 10 PHE HA . 18405 1 73 . 1 1 10 10 PHE HB2 H 1 2.815 0.0025 . 2 . . . . 10 PHE HB2 . 18405 1 74 . 1 1 10 10 PHE HB3 H 1 2.914 0.0025 . 2 . . . . 10 PHE HB3 . 18405 1 75 . 1 1 10 10 PHE HD2 H 1 7.268 0.0025 . 3 . . . . 10 PHE HD2 . 18405 1 76 . 1 1 10 10 PHE HE2 H 1 7.23 0.0025 . 3 . . . . 10 PHE HE2 . 18405 1 77 . 1 1 10 10 PHE HZ H 1 7.18 0.0025 . 1 . . . . 10 PHE HZ . 18405 1 78 . 1 1 10 10 PHE CA C 13 55.779 0.025 . 1 . . . . 10 PHE CA . 18405 1 79 . 1 1 10 10 PHE CB C 13 40.198 0.025 . 1 . . . . 10 PHE CB . 18405 1 80 . 1 1 10 10 PHE CD2 C 13 130.473 0.025 . 3 . . . . 10 PHE CD2 . 18405 1 81 . 1 1 10 10 PHE CE2 C 13 128.928 0.025 . 3 . . . . 10 PHE CE2 . 18405 1 82 . 1 1 10 10 PHE CZ C 13 127.436 0.025 . 1 . . . . 10 PHE CZ . 18405 1 83 . 1 1 11 11 LEU H H 1 8.53 0.0025 . 1 . . . . 11 LEU H . 18405 1 84 . 1 1 11 11 LEU HA H 1 3.964 0.0025 . 1 . . . . 11 LEU HA . 18405 1 85 . 1 1 11 11 LEU HB2 H 1 1.547 0.0025 . 2 . . . . 11 LEU HB2 . 18405 1 86 . 1 1 11 11 LEU HB3 H 1 1.547 0.0025 . 2 . . . . 11 LEU HB3 . 18405 1 87 . 1 1 11 11 LEU HG H 1 1.576 0.0025 . 1 . . . . 11 LEU HG . 18405 1 88 . 1 1 11 11 LEU HD11 H 1 0.962 0.0025 . 2 . . . . 11 LEU HD11 . 18405 1 89 . 1 1 11 11 LEU HD12 H 1 0.962 0.0025 . 2 . . . . 11 LEU HD12 . 18405 1 90 . 1 1 11 11 LEU HD13 H 1 0.962 0.0025 . 2 . . . . 11 LEU HD13 . 18405 1 91 . 1 1 11 11 LEU HD21 H 1 0.916 0.0025 . 2 . . . . 11 LEU HD21 . 18405 1 92 . 1 1 11 11 LEU HD22 H 1 0.916 0.0025 . 2 . . . . 11 LEU HD22 . 18405 1 93 . 1 1 11 11 LEU HD23 H 1 0.916 0.0025 . 2 . . . . 11 LEU HD23 . 18405 1 94 . 1 1 11 11 LEU CA C 13 55.49 0.025 . 1 . . . . 11 LEU CA . 18405 1 95 . 1 1 11 11 LEU CB C 13 40.425 0.025 . 1 . . . . 11 LEU CB . 18405 1 96 . 1 1 11 11 LEU CG C 13 25.309 0.025 . 1 . . . . 11 LEU CG . 18405 1 97 . 1 1 11 11 LEU CD1 C 13 22.42 0.025 . 2 . . . . 11 LEU CD1 . 18405 1 98 . 1 1 11 11 LEU CD2 C 13 22.51 0.025 . 2 . . . . 11 LEU CD2 . 18405 1 99 . 1 1 12 12 GLY H H 1 9.002 0.0025 . 1 . . . . 12 GLY H . 18405 1 100 . 1 1 12 12 GLY HA2 H 1 3.598 0.0025 . 2 . . . . 12 GLY HA2 . 18405 1 101 . 1 1 12 12 GLY HA3 H 1 4.181 0.0025 . 2 . . . . 12 GLY HA3 . 18405 1 102 . 1 1 12 12 GLY CA C 13 43.744 0.025 . 1 . . . . 12 GLY CA . 18405 1 103 . 1 1 13 13 CYS H H 1 8.628 0.0025 . 1 . . . . 13 CYS H . 18405 1 104 . 1 1 13 13 CYS HA H 1 4.597 0.0025 . 1 . . . . 13 CYS HA . 18405 1 105 . 1 1 13 13 CYS HB2 H 1 3.175 0.0025 . 2 . . . . 13 CYS HB2 . 18405 1 106 . 1 1 13 13 CYS HB3 H 1 3.587 0.0025 . 2 . . . . 13 CYS HB3 . 18405 1 107 . 1 1 14 14 GLY H H 1 7.619 0.0025 . 1 . . . . 14 GLY H . 18405 1 108 . 1 1 14 14 GLY HA3 H 1 3.972 0.0025 . 2 . . . . 14 GLY HA3 . 18405 1 109 . 1 1 14 14 GLY CA C 13 44.874 0.025 . 1 . . . . 14 GLY CA . 18405 1 110 . 1 1 15 15 THR H H 1 9.207 0.0025 . 1 . . . . 15 THR H . 18405 1 111 . 1 1 15 15 THR HA H 1 5.549 0.0025 . 1 . . . . 15 THR HA . 18405 1 112 . 1 1 15 15 THR HB H 1 4.197 0.0025 . 1 . . . . 15 THR HB . 18405 1 113 . 1 1 15 15 THR HG21 H 1 1.051 0.0025 . 1 . . . . 15 THR HG21 . 18405 1 114 . 1 1 15 15 THR HG22 H 1 1.051 0.0025 . 1 . . . . 15 THR HG22 . 18405 1 115 . 1 1 15 15 THR HG23 H 1 1.051 0.0025 . 1 . . . . 15 THR HG23 . 18405 1 116 . 1 1 15 15 THR CA C 13 58.66 0.025 . 1 . . . . 15 THR CA . 18405 1 117 . 1 1 15 15 THR CB C 13 71.883 0.025 . 1 . . . . 15 THR CB . 18405 1 118 . 1 1 15 15 THR CG2 C 13 19.84 0.025 . 1 . . . . 15 THR CG2 . 18405 1 119 . 1 1 16 16 ALA H H 1 8.234 0.0025 . 1 . . . . 16 ALA H . 18405 1 120 . 1 1 16 16 ALA HA H 1 4.533 0.0025 . 1 . . . . 16 ALA HA . 18405 1 121 . 1 1 16 16 ALA HB1 H 1 1.333 0.0025 . 1 . . . . 16 ALA HB1 . 18405 1 122 . 1 1 16 16 ALA HB2 H 1 1.333 0.0025 . 1 . . . . 16 ALA HB2 . 18405 1 123 . 1 1 16 16 ALA HB3 H 1 1.333 0.0025 . 1 . . . . 16 ALA HB3 . 18405 1 124 . 1 1 16 16 ALA CA C 13 48.5 0.025 . 1 . . . . 16 ALA CA . 18405 1 125 . 1 1 16 16 ALA CB C 13 20.986 0.025 . 1 . . . . 16 ALA CB . 18405 1 126 . 1 1 17 17 TRP H H 1 8.374 0.0025 . 1 . . . . 17 TRP H . 18405 1 127 . 1 1 17 17 TRP HA H 1 4.890 0.0025 . 1 . . . . 17 TRP HA . 18405 1 128 . 1 1 17 17 TRP HB2 H 1 3.034 0.0025 . 2 . . . . 17 TRP HB2 . 18405 1 129 . 1 1 17 17 TRP HB3 H 1 3.373 0.0025 . 2 . . . . 17 TRP HB3 . 18405 1 130 . 1 1 17 17 TRP HD1 H 1 6.626 0.0025 . 1 . . . . 17 TRP HD1 . 18405 1 131 . 1 1 17 17 TRP HE1 H 1 10.238 0.0025 . 1 . . . . 17 TRP HE1 . 18405 1 132 . 1 1 17 17 TRP HE3 H 1 7.501 0.0025 . 1 . . . . 17 TRP HE3 . 18405 1 133 . 1 1 17 17 TRP HZ2 H 1 7.413 0.0025 . 1 . . . . 17 TRP HZ2 . 18405 1 134 . 1 1 17 17 TRP HZ3 H 1 7.016 0.0025 . 1 . . . . 17 TRP HZ3 . 18405 1 135 . 1 1 17 17 TRP HH2 H 1 7.104 0.0025 . 1 . . . . 17 TRP HH2 . 18405 1 136 . 1 1 17 17 TRP CA C 13 55.197 0.025 . 1 . . . . 17 TRP CA . 18405 1 137 . 1 1 17 17 TRP CB C 13 28.122 0.025 . 1 . . . . 17 TRP CB . 18405 1 138 . 1 1 17 17 TRP CD1 C 13 121.533 0.025 . 1 . . . . 17 TRP CD1 . 18405 1 139 . 1 1 17 17 TRP CE3 C 13 118.37 0.025 . 1 . . . . 17 TRP CE3 . 18405 1 140 . 1 1 17 17 TRP CZ2 C 13 112.268 0.025 . 1 . . . . 17 TRP CZ2 . 18405 1 141 . 1 1 17 17 TRP CZ3 C 13 119.413 0.025 . 1 . . . . 17 TRP CZ3 . 18405 1 142 . 1 1 17 17 TRP CH2 C 13 122.267 0.025 . 1 . . . . 17 TRP CH2 . 18405 1 143 . 1 1 18 18 ILE H H 1 7.112 0.0025 . 1 . . . . 18 ILE H . 18405 1 144 . 1 1 18 18 ILE HA H 1 4.343 0.0025 . 1 . . . . 18 ILE HA . 18405 1 145 . 1 1 18 18 ILE HB H 1 1.812 0.0025 . 1 . . . . 18 ILE HB . 18405 1 146 . 1 1 18 18 ILE HG12 H 1 1.200 0.0025 . 2 . . . . 18 ILE HG12 . 18405 1 147 . 1 1 18 18 ILE HG13 H 1 1.590 0.0025 . 2 . . . . 18 ILE HG13 . 18405 1 148 . 1 1 18 18 ILE HG21 H 1 0.945 0.0025 . 1 . . . . 18 ILE HG21 . 18405 1 149 . 1 1 18 18 ILE HG22 H 1 0.945 0.0025 . 1 . . . . 18 ILE HG22 . 18405 1 150 . 1 1 18 18 ILE HG23 H 1 0.945 0.0025 . 1 . . . . 18 ILE HG23 . 18405 1 151 . 1 1 18 18 ILE HD11 H 1 0.945 0.0025 . 1 . . . . 18 ILE HD11 . 18405 1 152 . 1 1 18 18 ILE HD12 H 1 0.945 0.0025 . 1 . . . . 18 ILE HD12 . 18405 1 153 . 1 1 18 18 ILE HD13 H 1 0.945 0.0025 . 1 . . . . 18 ILE HD13 . 18405 1 154 . 1 1 18 18 ILE CA C 13 58.55 0.025 . 1 . . . . 18 ILE CA . 18405 1 155 . 1 1 18 18 ILE CB C 13 38.017 0.025 . 1 . . . . 18 ILE CB . 18405 1 156 . 1 1 18 18 ILE CG1 C 13 25.65 0.025 . 1 . . . . 18 ILE CG1 . 18405 1 157 . 1 1 18 18 ILE CG2 C 13 15.4 0.025 . 1 . . . . 18 ILE CG2 . 18405 1 158 . 1 1 18 18 ILE CD1 C 13 10.8 0.025 . 1 . . . . 18 ILE CD1 . 18405 1 159 . 1 1 19 19 CYS H H 1 8.517 0.0025 . 1 . . . . 19 CYS H . 18405 1 160 . 1 1 19 19 CYS HA H 1 4.845 0.0025 . 1 . . . . 19 CYS HA . 18405 1 161 . 1 1 19 19 CYS HB2 H 1 2.730 0.0025 . 2 . . . . 19 CYS HB2 . 18405 1 162 . 1 1 19 19 CYS HB3 H 1 3.141 0.0025 . 2 . . . . 19 CYS HB3 . 18405 1 163 . 1 1 19 19 CYS CA C 13 52.59 0.025 . 1 . . . . 19 CYS CA . 18405 1 164 . 1 1 19 19 CYS CB C 13 42.427 0.025 . 1 . . . . 19 CYS CB . 18405 1 165 . 1 1 20 20 VAL H H 1 7.863 0.0025 . 1 . . . . 20 VAL H . 18405 1 166 . 1 1 20 20 VAL HA H 1 4.255 0.0025 . 1 . . . . 20 VAL HA . 18405 1 167 . 1 1 20 20 VAL HB H 1 2.167 0.0025 . 1 . . . . 20 VAL HB . 18405 1 168 . 1 1 20 20 VAL HG11 H 1 0.930 0.0025 . 2 . . . . 20 VAL HG11 . 18405 1 169 . 1 1 20 20 VAL HG12 H 1 0.930 0.0025 . 2 . . . . 20 VAL HG12 . 18405 1 170 . 1 1 20 20 VAL HG13 H 1 0.930 0.0025 . 2 . . . . 20 VAL HG13 . 18405 1 171 . 1 1 20 20 VAL HG21 H 1 0.920 0.0025 . 2 . . . . 20 VAL HG21 . 18405 1 172 . 1 1 20 20 VAL HG22 H 1 0.920 0.0025 . 2 . . . . 20 VAL HG22 . 18405 1 173 . 1 1 20 20 VAL HG23 H 1 0.920 0.0025 . 2 . . . . 20 VAL HG23 . 18405 1 174 . 1 1 20 20 VAL CA C 13 59.807 0.025 . 1 . . . . 20 VAL CA . 18405 1 175 . 1 1 20 20 VAL CB C 13 31.885 0.025 . 1 . . . . 20 VAL CB . 18405 1 176 . 1 1 20 20 VAL CG1 C 13 19.43 0.025 . 2 . . . . 20 VAL CG1 . 18405 1 177 . 1 1 20 20 VAL CG2 C 13 17.88 0.025 . 2 . . . . 20 VAL CG2 . 18405 1 stop_ save_