data_19823 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19823 _Entry.Title ; Structure of Lasso Peptide Caulonodin V ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-28 _Entry.Accession_date 2014-02-28 _Entry.Last_release_date 2015-01-12 _Entry.Original_release_date 2015-01-12 _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 'NMR, 15 STRUCTURES' _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 Marcel Zimmermann . . . 19823 2 Julian Hegemann . D. . 19823 3 Xiulan Xie . . . 19823 4 Mohamed Marahiel . A. . 19823 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' . 19823 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Caulonodin V' . 19823 'Lariat Protoknot' . 19823 'Lasso Peptide' . 19823 NMR . 19823 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19823 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 110 19823 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 . . 2015-01-12 2014-02-28 original author . 19823 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MLJ 'BMRB Entry Tracking System' 19823 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19823 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1039/C4SC01428F _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Characterization of caulonodin lasso peptides revealed unprecedented N-terminal residues and a precursor motif essential for peptide maturation' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _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 4032 _Citation.Page_last 4043 _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.Entry_ID _Citation_author.Citation_ID 1 Marcel Zimmermann . . . 19823 1 2 Julian Hegemann . D. . 19823 1 3 Xiulan Xie . . . 19823 1 4 Mohamed Marahiel . A. . 19823 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19823 _Assembly.ID 1 _Assembly.Name 'Lasso Peptide Caulonodin V' _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 'Lasso Peptide Caulonodin V' 1 $entity A . yes native no no . . . 19823 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19823 _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 SIGDSGLRESMSSQTYWP _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 18 _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 2002.157 _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 2MLJ . "Structure Of Lasso Peptide Caulonodin V" . . . . . 100.00 18 100.00 100.00 1.03e-02 . . . . 19823 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 1 SER . 19823 1 2 2 ILE . 19823 1 3 3 GLY . 19823 1 4 4 ASP . 19823 1 5 5 SER . 19823 1 6 6 GLY . 19823 1 7 7 LEU . 19823 1 8 8 ARG . 19823 1 9 9 GLU . 19823 1 10 10 SER . 19823 1 11 11 MET . 19823 1 12 12 SER . 19823 1 13 13 SER . 19823 1 14 14 GLN . 19823 1 15 15 THR . 19823 1 16 16 TYR . 19823 1 17 17 TRP . 19823 1 18 18 PRO . 19823 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 . SER 1 1 19823 1 . ILE 2 2 19823 1 . GLY 3 3 19823 1 . ASP 4 4 19823 1 . SER 5 5 19823 1 . GLY 6 6 19823 1 . LEU 7 7 19823 1 . ARG 8 8 19823 1 . GLU 9 9 19823 1 . SER 10 10 19823 1 . MET 11 11 19823 1 . SER 12 12 19823 1 . SER 13 13 19823 1 . GLN 14 14 19823 1 . THR 15 15 19823 1 . TYR 16 16 19823 1 . TRP 17 17 19823 1 . PRO 18 18 19823 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 19823 _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 . 366602 plasmid . 'Caulobacter Sp. K31' a-proteobacteria . . Bacteria . . . 'BL21 (DE3)' . . . . . . . . . . . . . . . . . . . . 19823 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 19823 _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' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PET41A . . . . . . 19823 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19823 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cnd5 'natural abundance' . . . . . . 10 . . mM . . . . 19823 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19823 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19823 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 19823 _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 7 . pH 19823 1 pressure 1 . atm 19823 1 temperature 298 . K 19823 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19823 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19823 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19823 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 19823 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 19823 _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 . . . 19823 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 19823 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19823 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19823 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19823 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 19823 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19823 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19823 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19823 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 19823 _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 1 '2D DQF-COSY' . . . 19823 1 2 '2D 1H-1H TOCSY' . . . 19823 1 3 '2D 1H-1H NOESY' . . . 19823 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 SER HA H 1 4.581 0.005 . 1 . . . A 1 SER HA . 19823 1 2 . 1 1 1 1 SER HB2 H 1 3.995 0.001 . 2 . . . A 1 SER HB2 . 19823 1 3 . 1 1 1 1 SER HB3 H 1 4.191 0.005 . 2 . . . A 1 SER HB3 . 19823 1 4 . 1 1 1 1 SER H H 1 7.074 0.003 . 1 . . . A 1 SER H1 . 19823 1 5 . 1 1 2 2 ILE H H 1 9.084 0.006 . 1 . . . A 2 ILE H . 19823 1 6 . 1 1 2 2 ILE HA H 1 4.891 0.001 . 1 . . . A 2 ILE HA . 19823 1 7 . 1 1 2 2 ILE HB H 1 2.508 0.001 . 1 . . . A 2 ILE HB . 19823 1 8 . 1 1 2 2 ILE HG12 H 1 1.339 0.007 . 2 . . . A 2 ILE HG12 . 19823 1 9 . 1 1 2 2 ILE HG13 H 1 1.478 0.009 . 2 . . . A 2 ILE HG13 . 19823 1 10 . 1 1 2 2 ILE HG21 H 1 1.163 0.003 . 2 . . . A 2 ILE HG21 . 19823 1 11 . 1 1 2 2 ILE HG22 H 1 1.163 0.003 . 2 . . . A 2 ILE HG22 . 19823 1 12 . 1 1 2 2 ILE HG23 H 1 1.163 0.003 . 2 . . . A 2 ILE HG23 . 19823 1 13 . 1 1 2 2 ILE HD11 H 1 1.156 0.004 . 2 . . . A 2 ILE HD11 . 19823 1 14 . 1 1 2 2 ILE HD12 H 1 1.156 0.004 . 2 . . . A 2 ILE HD12 . 19823 1 15 . 1 1 2 2 ILE HD13 H 1 1.156 0.004 . 2 . . . A 2 ILE HD13 . 19823 1 16 . 1 1 3 3 GLY H H 1 8.699 0.003 . 1 . . . A 3 GLY H . 19823 1 17 . 1 1 3 3 GLY HA2 H 1 4.524 0.002 . 2 . . . A 3 GLY HA2 . 19823 1 18 . 1 1 3 3 GLY HA3 H 1 3.660 0.005 . 2 . . . A 3 GLY HA3 . 19823 1 19 . 1 1 4 4 ASP H H 1 8.972 0.003 . 1 . . . A 4 ASP H . 19823 1 20 . 1 1 4 4 ASP HA H 1 5.150 0.004 . 1 . . . A 4 ASP HA . 19823 1 21 . 1 1 4 4 ASP HB2 H 1 3.077 0.004 . 2 . . . A 4 ASP HB2 . 19823 1 22 . 1 1 4 4 ASP HB3 H 1 3.077 0.004 . 2 . . . A 4 ASP HB3 . 19823 1 23 . 1 1 5 5 SER H H 1 7.597 0.003 . 1 . . . A 5 SER H . 19823 1 24 . 1 1 5 5 SER HA H 1 3.235 0.004 . 1 . . . A 5 SER HA . 19823 1 25 . 1 1 5 5 SER HB2 H 1 3.818 0.002 . 2 . . . A 5 SER HB2 . 19823 1 26 . 1 1 5 5 SER HB3 H 1 3.818 0.002 . 2 . . . A 5 SER HB3 . 19823 1 27 . 1 1 6 6 GLY H H 1 8.185 0.003 . 1 . . . A 6 GLY H . 19823 1 28 . 1 1 6 6 GLY HA2 H 1 4.651 0.000 . 2 . . . A 6 GLY HA2 . 19823 1 29 . 1 1 6 6 GLY HA3 H 1 3.699 0.004 . 2 . . . A 6 GLY HA3 . 19823 1 30 . 1 1 7 7 LEU H H 1 9.402 0.004 . 1 . . . A 7 LEU H . 19823 1 31 . 1 1 7 7 LEU HA H 1 4.838 0.001 . 1 . . . A 7 LEU HA . 19823 1 32 . 1 1 7 7 LEU HB2 H 1 2.086 0.003 . 2 . . . A 7 LEU HB2 . 19823 1 33 . 1 1 7 7 LEU HB3 H 1 2.086 0.003 . 2 . . . A 7 LEU HB3 . 19823 1 34 . 1 1 7 7 LEU HG H 1 2.043 0.000 . 1 . . . A 7 LEU HG . 19823 1 35 . 1 1 7 7 LEU HD11 H 1 1.245 0.000 . 1 . . . A 7 LEU HD11 . 19823 1 36 . 1 1 7 7 LEU HD12 H 1 1.245 0.000 . 1 . . . A 7 LEU HD12 . 19823 1 37 . 1 1 7 7 LEU HD13 H 1 1.245 0.000 . 1 . . . A 7 LEU HD13 . 19823 1 38 . 1 1 7 7 LEU HD21 H 1 1.176 0.000 . 1 . . . A 7 LEU HD21 . 19823 1 39 . 1 1 7 7 LEU HD22 H 1 1.176 0.000 . 1 . . . A 7 LEU HD22 . 19823 1 40 . 1 1 7 7 LEU HD23 H 1 1.176 0.000 . 1 . . . A 7 LEU HD23 . 19823 1 41 . 1 1 8 8 ARG H H 1 8.869 0.003 . 1 . . . A 8 ARG H . 19823 1 42 . 1 1 8 8 ARG HA H 1 4.003 0.001 . 1 . . . A 8 ARG HA . 19823 1 43 . 1 1 8 8 ARG HB2 H 1 1.731 0.005 . 2 . . . A 8 ARG HB2 . 19823 1 44 . 1 1 8 8 ARG HB3 H 1 1.866 0.005 . 2 . . . A 8 ARG HB3 . 19823 1 45 . 1 1 8 8 ARG HG2 H 1 1.522 0.003 . 2 . . . A 8 ARG HG2 . 19823 1 46 . 1 1 8 8 ARG HG3 H 1 1.702 0.007 . 2 . . . A 8 ARG HG3 . 19823 1 47 . 1 1 8 8 ARG HD2 H 1 3.142 0.008 . 2 . . . A 8 ARG HD2 . 19823 1 48 . 1 1 8 8 ARG HD3 H 1 3.174 0.000 . 2 . . . A 8 ARG HD3 . 19823 1 49 . 1 1 8 8 ARG HE H 1 7.136 0.005 . 1 . . . A 8 ARG HE . 19823 1 50 . 1 1 9 9 GLU H H 1 7.985 0.002 . 1 . . . A 9 GLU H . 19823 1 51 . 1 1 9 9 GLU HA H 1 3.382 0.003 . 1 . . . A 9 GLU HA . 19823 1 52 . 1 1 9 9 GLU HB2 H 1 1.324 0.004 . 2 . . . A 9 GLU HB2 . 19823 1 53 . 1 1 9 9 GLU HB3 H 1 1.499 0.005 . 2 . . . A 9 GLU HB3 . 19823 1 54 . 1 1 9 9 GLU HG2 H 1 1.228 0.004 . 2 . . . A 9 GLU HG2 . 19823 1 55 . 1 1 9 9 GLU HG3 H 1 1.228 0.004 . 2 . . . A 9 GLU HG3 . 19823 1 56 . 1 1 10 10 SER H H 1 7.851 0.004 . 1 . . . A 10 SER H . 19823 1 57 . 1 1 10 10 SER HA H 1 4.685 0.001 . 1 . . . A 10 SER HA . 19823 1 58 . 1 1 10 10 SER HB2 H 1 4.198 0.003 . 2 . . . A 10 SER HB2 . 19823 1 59 . 1 1 10 10 SER HB3 H 1 4.010 0.002 . 2 . . . A 10 SER HB3 . 19823 1 60 . 1 1 11 11 MET H H 1 8.899 0.003 . 1 . . . A 11 MET H . 19823 1 61 . 1 1 11 11 MET HA H 1 4.569 0.002 . 1 . . . A 11 MET HA . 19823 1 62 . 1 1 11 11 MET HB2 H 1 2.301 0.008 . 2 . . . A 11 MET HB2 . 19823 1 63 . 1 1 11 11 MET HB3 H 1 2.301 0.008 . 2 . . . A 11 MET HB3 . 19823 1 64 . 1 1 11 11 MET HG2 H 1 2.763 0.004 . 2 . . . A 11 MET HG2 . 19823 1 65 . 1 1 11 11 MET HG3 H 1 2.888 0.000 . 2 . . . A 11 MET HG3 . 19823 1 66 . 1 1 12 12 SER H H 1 8.304 0.002 . 1 . . . A 12 SER H . 19823 1 67 . 1 1 12 12 SER HA H 1 4.724 0.000 . 1 . . . A 12 SER HA . 19823 1 68 . 1 1 12 12 SER HB2 H 1 3.979 0.000 . 2 . . . A 12 SER HB2 . 19823 1 69 . 1 1 12 12 SER HB3 H 1 4.074 0.000 . 2 . . . A 12 SER HB3 . 19823 1 70 . 1 1 13 13 SER H H 1 7.669 0.002 . 1 . . . A 13 SER H . 19823 1 71 . 1 1 13 13 SER HA H 1 4.660 0.010 . 1 . . . A 13 SER HA . 19823 1 72 . 1 1 13 13 SER HB2 H 1 4.007 0.002 . 2 . . . A 13 SER HB2 . 19823 1 73 . 1 1 13 13 SER HB3 H 1 3.870 0.005 . 2 . . . A 13 SER HB3 . 19823 1 74 . 1 1 14 14 GLN H H 1 8.919 0.003 . 1 . . . A 14 GLN H . 19823 1 75 . 1 1 14 14 GLN HA H 1 4.486 0.000 . 1 . . . A 14 GLN HA . 19823 1 76 . 1 1 14 14 GLN HB2 H 1 2.037 0.007 . 2 . . . A 14 GLN HB2 . 19823 1 77 . 1 1 14 14 GLN HB3 H 1 2.037 0.007 . 2 . . . A 14 GLN HB3 . 19823 1 78 . 1 1 14 14 GLN HG2 H 1 2.496 0.005 . 2 . . . A 14 GLN HG2 . 19823 1 79 . 1 1 14 14 GLN HG3 H 1 2.496 0.005 . 2 . . . A 14 GLN HG3 . 19823 1 80 . 1 1 14 14 GLN HE21 H 1 6.994 0.002 . 2 . . . A 14 GLN HE21 . 19823 1 81 . 1 1 14 14 GLN HE22 H 1 7.652 0.001 . 2 . . . A 14 GLN HE22 . 19823 1 82 . 1 1 15 15 THR H H 1 7.464 0.004 . 1 . . . A 15 THR H . 19823 1 83 . 1 1 15 15 THR HA H 1 4.646 0.003 . 1 . . . A 15 THR HA . 19823 1 84 . 1 1 15 15 THR HB H 1 4.207 0.004 . 1 . . . A 15 THR HB . 19823 1 85 . 1 1 15 15 THR HG21 H 1 1.217 0.003 . 1 . . . A 15 THR HG21 . 19823 1 86 . 1 1 15 15 THR HG22 H 1 1.217 0.003 . 1 . . . A 15 THR HG22 . 19823 1 87 . 1 1 15 15 THR HG23 H 1 1.217 0.003 . 1 . . . A 15 THR HG23 . 19823 1 88 . 1 1 16 16 TYR H H 1 8.053 0.003 . 1 . . . A 16 TYR H . 19823 1 89 . 1 1 16 16 TYR HA H 1 5.135 0.002 . 1 . . . A 16 TYR HA . 19823 1 90 . 1 1 16 16 TYR HB2 H 1 2.163 0.005 . 2 . . . A 16 TYR HB2 . 19823 1 91 . 1 1 16 16 TYR HB3 H 1 3.031 0.005 . 2 . . . A 16 TYR HB3 . 19823 1 92 . 1 1 16 16 TYR HD1 H 1 6.785 0.003 . 2 . . . A 16 TYR HD1 . 19823 1 93 . 1 1 16 16 TYR HD2 H 1 6.785 0.003 . 2 . . . A 16 TYR HD2 . 19823 1 94 . 1 1 17 17 TRP H H 1 9.348 0.003 . 1 . . . A 17 TRP H . 19823 1 95 . 1 1 17 17 TRP HA H 1 5.487 0.003 . 1 . . . A 17 TRP HA . 19823 1 96 . 1 1 17 17 TRP HB2 H 1 3.289 0.003 . 2 . . . A 17 TRP HB2 . 19823 1 97 . 1 1 17 17 TRP HB3 H 1 3.730 0.002 . 2 . . . A 17 TRP HB3 . 19823 1 98 . 1 1 17 17 TRP HD1 H 1 7.171 0.003 . 1 . . . A 17 TRP HD1 . 19823 1 99 . 1 1 17 17 TRP HE1 H 1 10.40 0.003 . 1 . . . A 17 TRP HE1 . 19823 1 100 . 1 1 17 17 TRP HE3 H 1 7.938 0.004 . 1 . . . A 17 TRP HE3 . 19823 1 101 . 1 1 17 17 TRP HZ2 H 1 7.777 0.003 . 1 . . . A 17 TRP HZ2 . 19823 1 102 . 1 1 17 17 TRP HZ3 H 1 7.275 0.004 . 1 . . . A 17 TRP HZ3 . 19823 1 103 . 1 1 17 17 TRP HH2 H 1 7.434 0.000 . 1 . . . A 17 TRP HH2 . 19823 1 104 . 1 1 18 18 PRO HA H 1 4.774 0.001 . 1 . . . A 18 PRO HA . 19823 1 105 . 1 1 18 18 PRO HB2 H 1 2.358 0.004 . 2 . . . A 18 PRO HB2 . 19823 1 106 . 1 1 18 18 PRO HB3 H 1 2.516 0.000 . 2 . . . A 18 PRO HB3 . 19823 1 107 . 1 1 18 18 PRO HG2 H 1 2.270 0.000 . 2 . . . A 18 PRO HG2 . 19823 1 108 . 1 1 18 18 PRO HG3 H 1 2.458 0.002 . 2 . . . A 18 PRO HG3 . 19823 1 109 . 1 1 18 18 PRO HD2 H 1 4.348 0.004 . 2 . . . A 18 PRO HD2 . 19823 1 110 . 1 1 18 18 PRO HD3 H 1 4.474 0.003 . 2 . . . A 18 PRO HD3 . 19823 1 stop_ save_