data_30073 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30073 _Entry.Title ; LP2006, a handcuff-topology lasso peptide antibiotic ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-05-03 _Entry.Accession_date 2016-05-03 _Entry.Last_release_date 2016-05-24 _Entry.Original_release_date 2016-05-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Jonathan Tietz J. I. . . 30073 2 Christopher Schwalen C. J. . . 30073 3 Patricia Blair P. M. . . 30073 4 Uzma Zakai U. I. . . 30073 5 Douglas Mitchell D. A. . . 30073 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RiPP . 30073 'antibiotic macrocyclic' . 30073 'lasso peptide' . 30073 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30073 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 30073 '1H chemical shifts' 108 30073 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-04-25 2016-05-03 update BMRB 'update entry citation' 30073 1 . . 2017-02-23 2016-05-03 original author 'original release' 30073 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5JPL 'BMRB Entry Tracking System' 30073 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30073 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28244986 _Citation.Full_citation . _Citation.Title ; A new genome mining tool redefines the lasso peptide biosynthetic landscape ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 13 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _Citation.Journal_CSD 0353 _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 470 _Citation.Page_last 478 _Citation.Year 2017 _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 Jonathan Tietz J. I. . . 30073 1 2 Christopher Schwalen C. J. . . 30073 1 3 Parth Patel P. S. . . 30073 1 4 Tucker Maxson T. . . . 30073 1 5 Patricia Blair P. M. . . 30073 1 6 C. Tai C. H. . . 30073 1 7 Uzma Zakai U. I. . . 30073 1 8 Douglas Mitchell D. A. . . 30073 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30073 _Assembly.ID 1 _Assembly.Name 'Uncharacterized protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30073 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30073 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Uncharacterized protein' _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 ; GRPNWGFENDWSCVRVC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 30-46' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2027.247 _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 1 GLY . 30073 1 2 2 ARG . 30073 1 3 3 PRO . 30073 1 4 4 ASN . 30073 1 5 5 TRP . 30073 1 6 6 GLY . 30073 1 7 7 PHE . 30073 1 8 8 GLU . 30073 1 9 9 ASN . 30073 1 10 10 ASP . 30073 1 11 11 TRP . 30073 1 12 12 SER . 30073 1 13 13 CYS . 30073 1 14 14 VAL . 30073 1 15 15 ARG . 30073 1 16 16 VAL . 30073 1 17 17 CYS . 30073 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30073 1 . ARG 2 2 30073 1 . PRO 3 3 30073 1 . ASN 4 4 30073 1 . TRP 5 5 30073 1 . GLY 6 6 30073 1 . PHE 7 7 30073 1 . GLU 8 8 30073 1 . ASN 9 9 30073 1 . ASP 10 10 30073 1 . TRP 11 11 30073 1 . SER 12 12 30073 1 . CYS 13 13 30073 1 . VAL 14 14 30073 1 . ARG 15 15 30073 1 . VAL 16 16 30073 1 . CYS 17 17 30073 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 30073 _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 $entity_1 . 1205910 organism . 'Nocardiopsis alba (strain ATCC BAA-2165 / BE74)' 'high GC Gram+' . . Bacteria . Nocardiopsis . 'ATCC BAA-2165 / BE74' . . . . . . . . . . . . 30073 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 30073 _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 $entity_1 . na . . . . . . . . . . . . . . . . 30073 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30073 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mM LP2006, methanol' _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 LP2006 'natural abundance' . . 1 $entity_1 . . 5 . . mM 1 . . . 30073 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 30073 _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 30073 1 pressure 1 . atm 30073 1 temperature 298 . K 30073 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30073 _Software.ID 1 _Software.Name MestReNova _Software.Version 8.1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' . . 30073 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30073 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30073 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30073 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30073 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30073 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30073 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30073 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30073 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30073 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30073 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30073 _Software.ID 5 _Software.Name XPLOR-NIH _Software.Version 2.36 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Charles Schwieters, Marius Clore (NIH)' . . 30073 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30073 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30073 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'inverse 5 mm TCI cryogenic probe with z-axis pulsed field gradient (pfg) capability' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30073 _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 NMR_spectrometer_1 Bruker AVANCE . 900 . . . 30073 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 30073 _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 1H no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30073 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30073 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30073 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30073 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30073 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30073 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 methanol protons . . . . ppm 49.0 internal direct 1.0 . . . . . 30073 1 H 1 methanol 'methyl protons' . . . . ppm 3.30 internal direct 1.0 . . . . . 30073 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30073 _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 $chem_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 1H . . . 30073 1 2 '2D 1H-1H NOESY' . . . 30073 1 3 '2D 1H-13C HSQC aliphatic' . . . 30073 1 4 '2D 1H-13C HSQC aromatic' . . . 30073 1 5 '2D 1H-1H TOCSY' . . . 30073 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30073 1 2 $software_2 . . 30073 1 3 $software_3 . . 30073 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 GLY H H 1 9.386 0.006 . 1 . . . A 1 GLY H . 30073 1 2 . 1 1 1 1 GLY HA2 H 1 3.647 0.003 . 2 . . . A 1 GLY HA2 . 30073 1 3 . 1 1 1 1 GLY HA3 H 1 4.505 0.001 . 2 . . . A 1 GLY HA3 . 30073 1 4 . 1 1 1 1 GLY CA C 13 42.6 . . 1 . . . A 1 GLY CA . 30073 1 5 . 1 1 2 2 ARG H H 1 9.236 0.003 . 1 . . . A 2 ARG H . 30073 1 6 . 1 1 2 2 ARG HA H 1 4.855 . . 1 . . . A 2 ARG HA . 30073 1 7 . 1 1 2 2 ARG HB2 H 1 1.87 . . 2 . . . A 2 ARG HB2 . 30073 1 8 . 1 1 2 2 ARG HB3 H 1 1.87 . . 2 . . . A 2 ARG HB3 . 30073 1 9 . 1 1 2 2 ARG HG2 H 1 1.692 . . 2 . . . A 2 ARG HG2 . 30073 1 10 . 1 1 2 2 ARG HG3 H 1 1.805 . . 2 . . . A 2 ARG HG3 . 30073 1 11 . 1 1 2 2 ARG HD2 H 1 3.167 . . 2 . . . A 2 ARG HD2 . 30073 1 12 . 1 1 2 2 ARG HD3 H 1 3.277 0.002 . 2 . . . A 2 ARG HD3 . 30073 1 13 . 1 1 2 2 ARG CA C 13 49.6 . . 1 . . . A 2 ARG CA . 30073 1 14 . 1 1 3 3 PRO HA H 1 4.369 0.002 . 1 . . . A 3 PRO HA . 30073 1 15 . 1 1 3 3 PRO HB2 H 1 1.97 . . 2 . . . A 3 PRO HB2 . 30073 1 16 . 1 1 3 3 PRO HB3 H 1 2.104 0.001 . 2 . . . A 3 PRO HB3 . 30073 1 17 . 1 1 3 3 PRO HG2 H 1 1.985 0.001 . 2 . . . A 3 PRO HG2 . 30073 1 18 . 1 1 3 3 PRO HG3 H 1 1.985 0.001 . 2 . . . A 3 PRO HG3 . 30073 1 19 . 1 1 3 3 PRO HD2 H 1 3.492 0.002 . 2 . . . A 3 PRO HD2 . 30073 1 20 . 1 1 3 3 PRO HD3 H 1 3.635 0.004 . 2 . . . A 3 PRO HD3 . 30073 1 21 . 1 1 3 3 PRO CA C 13 61.2 . . 1 . . . A 3 PRO CA . 30073 1 22 . 1 1 4 4 ASN H H 1 8.22 . . 1 . . . A 4 ASN H . 30073 1 23 . 1 1 4 4 ASN HA H 1 4.129 0.006 . 1 . . . A 4 ASN HA . 30073 1 24 . 1 1 4 4 ASN HB2 H 1 2.689 . . 2 . . . A 4 ASN HB2 . 30073 1 25 . 1 1 4 4 ASN HB3 H 1 2.689 . . 2 . . . A 4 ASN HB3 . 30073 1 26 . 1 1 4 4 ASN HD21 H 1 7.522 0.002 . 2 . . . A 4 ASN HD21 . 30073 1 27 . 1 1 4 4 ASN HD22 H 1 6.855 0.001 . 2 . . . A 4 ASN HD22 . 30073 1 28 . 1 1 4 4 ASN CA C 13 53.6 . . 1 . . . A 4 ASN CA . 30073 1 29 . 1 1 5 5 TRP H H 1 8.252 . . 1 . . . A 5 TRP H . 30073 1 30 . 1 1 5 5 TRP HA H 1 5.138 0.001 . 1 . . . A 5 TRP HA . 30073 1 31 . 1 1 5 5 TRP HB2 H 1 3.068 . . 2 . . . A 5 TRP HB2 . 30073 1 32 . 1 1 5 5 TRP HB3 H 1 3.295 0.009 . 2 . . . A 5 TRP HB3 . 30073 1 33 . 1 1 5 5 TRP HD1 H 1 7.306 . . 1 . . . A 5 TRP HD1 . 30073 1 34 . 1 1 5 5 TRP HE1 H 1 10.116 0.001 . 1 . . . A 5 TRP HE1 . 30073 1 35 . 1 1 5 5 TRP HE3 H 1 7.88 . . 1 . . . A 5 TRP HE3 . 30073 1 36 . 1 1 5 5 TRP HZ2 H 1 7.293 0.002 . 1 . . . A 5 TRP HZ2 . 30073 1 37 . 1 1 5 5 TRP HZ3 H 1 6.98 . . 1 . . . A 5 TRP HZ3 . 30073 1 38 . 1 1 5 5 TRP HH2 H 1 7.052 . . 1 . . . A 5 TRP HH2 . 30073 1 39 . 1 1 5 5 TRP CA C 13 54.5 . . 1 . . . A 5 TRP CA . 30073 1 40 . 1 1 6 6 GLY H H 1 8.146 0.008 . 1 . . . A 6 GLY H . 30073 1 41 . 1 1 6 6 GLY HA2 H 1 3.274 0.003 . 2 . . . A 6 GLY HA2 . 30073 1 42 . 1 1 6 6 GLY HA3 H 1 3.888 0.008 . 2 . . . A 6 GLY HA3 . 30073 1 43 . 1 1 6 6 GLY CA C 13 45 . . 1 . . . A 6 GLY CA . 30073 1 44 . 1 1 7 7 PHE H H 1 7.45 0.001 . 1 . . . A 7 PHE H . 30073 1 45 . 1 1 7 7 PHE HA H 1 4.897 0.002 . 1 . . . A 7 PHE HA . 30073 1 46 . 1 1 7 7 PHE HB2 H 1 2.592 0 . 2 . . . A 7 PHE HB2 . 30073 1 47 . 1 1 7 7 PHE HB3 H 1 3.632 0.002 . 2 . . . A 7 PHE HB3 . 30073 1 48 . 1 1 7 7 PHE HD1 H 1 7.312 0.003 . 2 . . . A 7 PHE HD1 . 30073 1 49 . 1 1 7 7 PHE HD2 H 1 7.312 0.003 . 2 . . . A 7 PHE HD2 . 30073 1 50 . 1 1 7 7 PHE HE1 H 1 7.393 . . 2 . . . A 7 PHE HE1 . 30073 1 51 . 1 1 7 7 PHE HE2 H 1 7.393 . . 2 . . . A 7 PHE HE2 . 30073 1 52 . 1 1 7 7 PHE HZ H 1 7.31 . . 1 . . . A 7 PHE HZ . 30073 1 53 . 1 1 7 7 PHE CA C 13 54.5 . . 1 . . . A 7 PHE CA . 30073 1 54 . 1 1 8 8 GLU H H 1 8.934 0.003 . 1 . . . A 8 GLU H . 30073 1 55 . 1 1 8 8 GLU HA H 1 4.341 0.001 . 1 . . . A 8 GLU HA . 30073 1 56 . 1 1 8 8 GLU HB2 H 1 2.068 0.004 . 2 . . . A 8 GLU HB2 . 30073 1 57 . 1 1 8 8 GLU HB3 H 1 2.462 0.001 . 2 . . . A 8 GLU HB3 . 30073 1 58 . 1 1 8 8 GLU HG2 H 1 1.963 0.001 . 2 . . . A 8 GLU HG2 . 30073 1 59 . 1 1 8 8 GLU HG3 H 1 2.183 0 . 2 . . . A 8 GLU HG3 . 30073 1 60 . 1 1 8 8 GLU CA C 13 56.3 . . 1 . . . A 8 GLU CA . 30073 1 61 . 1 1 9 9 ASN H H 1 8.204 0.001 . 1 . . . A 9 ASN H . 30073 1 62 . 1 1 9 9 ASN HA H 1 4.137 0.003 . 1 . . . A 9 ASN HA . 30073 1 63 . 1 1 9 9 ASN HB2 H 1 3.224 0.005 . 2 . . . A 9 ASN HB2 . 30073 1 64 . 1 1 9 9 ASN HB3 H 1 3.304 0.019 . 2 . . . A 9 ASN HB3 . 30073 1 65 . 1 1 9 9 ASN HD21 H 1 7.87 0.004 . 2 . . . A 9 ASN HD21 . 30073 1 66 . 1 1 9 9 ASN HD22 H 1 6.946 0.004 . 2 . . . A 9 ASN HD22 . 30073 1 67 . 1 1 9 9 ASN CA C 13 51.1 . . 1 . . . A 9 ASN CA . 30073 1 68 . 1 1 10 10 ASP H H 1 7.955 0.005 . 1 . . . A 10 ASP H . 30073 1 69 . 1 1 10 10 ASP HA H 1 4.466 0.002 . 1 . . . A 10 ASP HA . 30073 1 70 . 1 1 10 10 ASP HB2 H 1 2.327 0 . 2 . . . A 10 ASP HB2 . 30073 1 71 . 1 1 10 10 ASP HB3 H 1 3.102 0 . 2 . . . A 10 ASP HB3 . 30073 1 72 . 1 1 10 10 ASP CA C 13 49.7 . . 1 . . . A 10 ASP CA . 30073 1 73 . 1 1 11 11 TRP H H 1 7.97 0 . 1 . . . A 11 TRP H . 30073 1 74 . 1 1 11 11 TRP HA H 1 4.694 0 . 1 . . . A 11 TRP HA . 30073 1 75 . 1 1 11 11 TRP HB2 H 1 3.872 0.005 . 2 . . . A 11 TRP HB2 . 30073 1 76 . 1 1 11 11 TRP HB3 H 1 3.872 0.005 . 2 . . . A 11 TRP HB3 . 30073 1 77 . 1 1 11 11 TRP HD1 H 1 7.109 . . 1 . . . A 11 TRP HD1 . 30073 1 78 . 1 1 11 11 TRP HE1 H 1 10.058 0.001 . 1 . . . A 11 TRP HE1 . 30073 1 79 . 1 1 11 11 TRP HE3 H 1 7.808 0.001 . 1 . . . A 11 TRP HE3 . 30073 1 80 . 1 1 11 11 TRP HZ2 H 1 7.383 0.003 . 1 . . . A 11 TRP HZ2 . 30073 1 81 . 1 1 11 11 TRP HZ3 H 1 7.02 . . 1 . . . A 11 TRP HZ3 . 30073 1 82 . 1 1 11 11 TRP HH2 H 1 7.135 . . 1 . . . A 11 TRP HH2 . 30073 1 83 . 1 1 11 11 TRP CA C 13 56.3 . . 1 . . . A 11 TRP CA . 30073 1 84 . 1 1 12 12 SER H H 1 7.428 0 . 1 . . . A 12 SER H . 30073 1 85 . 1 1 12 12 SER HA H 1 5.407 0.001 . 1 . . . A 12 SER HA . 30073 1 86 . 1 1 12 12 SER HB2 H 1 3.644 . . 2 . . . A 12 SER HB2 . 30073 1 87 . 1 1 12 12 SER HB3 H 1 4.966 0.002 . 2 . . . A 12 SER HB3 . 30073 1 88 . 1 1 12 12 SER CA C 13 56 . . 1 . . . A 12 SER CA . 30073 1 89 . 1 1 13 13 CYS H H 1 8.134 0.002 . 1 . . . A 13 CYS H . 30073 1 90 . 1 1 13 13 CYS HA H 1 4.282 0.003 . 1 . . . A 13 CYS HA . 30073 1 91 . 1 1 13 13 CYS HB2 H 1 2.89 0.001 . 2 . . . A 13 CYS HB2 . 30073 1 92 . 1 1 13 13 CYS HB3 H 1 3.025 0.004 . 2 . . . A 13 CYS HB3 . 30073 1 93 . 1 1 13 13 CYS CA C 13 54.5 . . 1 . . . A 13 CYS CA . 30073 1 94 . 1 1 14 14 VAL H H 1 8.506 0.001 . 1 . . . A 14 VAL H . 30073 1 95 . 1 1 14 14 VAL HA H 1 3.932 0.002 . 1 . . . A 14 VAL HA . 30073 1 96 . 1 1 14 14 VAL HB H 1 2.245 0.002 . 1 . . . A 14 VAL HB . 30073 1 97 . 1 1 14 14 VAL HG11 H 1 1.069 0.001 . 2 . . . A 14 VAL HG11 . 30073 1 98 . 1 1 14 14 VAL HG12 H 1 1.069 0.001 . 2 . . . A 14 VAL HG12 . 30073 1 99 . 1 1 14 14 VAL HG13 H 1 1.069 0.001 . 2 . . . A 14 VAL HG13 . 30073 1 100 . 1 1 14 14 VAL HG21 H 1 1.004 0.003 . 2 . . . A 14 VAL HG21 . 30073 1 101 . 1 1 14 14 VAL HG22 H 1 1.004 0.003 . 2 . . . A 14 VAL HG22 . 30073 1 102 . 1 1 14 14 VAL HG23 H 1 1.004 0.003 . 2 . . . A 14 VAL HG23 . 30073 1 103 . 1 1 14 14 VAL CA C 13 60.5 . . 1 . . . A 14 VAL CA . 30073 1 104 . 1 1 15 15 ARG HA H 1 3.949 0 . 1 . . . A 15 ARG HA . 30073 1 105 . 1 1 15 15 ARG HB2 H 1 2.026 0.002 . 2 . . . A 15 ARG HB2 . 30073 1 106 . 1 1 15 15 ARG HB3 H 1 2.111 0.001 . 2 . . . A 15 ARG HB3 . 30073 1 107 . 1 1 15 15 ARG HG2 H 1 1.647 . . 2 . . . A 15 ARG HG2 . 30073 1 108 . 1 1 15 15 ARG HG3 H 1 1.689 . . 2 . . . A 15 ARG HG3 . 30073 1 109 . 1 1 15 15 ARG HD2 H 1 3.245 . . 2 . . . A 15 ARG HD2 . 30073 1 110 . 1 1 15 15 ARG HD3 H 1 3.245 . . 2 . . . A 15 ARG HD3 . 30073 1 111 . 1 1 15 15 ARG CA C 13 58.7 . . 1 . . . A 15 ARG CA . 30073 1 112 . 1 1 16 16 VAL HA H 1 4.165 0.001 . 1 . . . A 16 VAL HA . 30073 1 113 . 1 1 16 16 VAL HB H 1 2.41 0 . 1 . . . A 16 VAL HB . 30073 1 114 . 1 1 16 16 VAL HG11 H 1 1.038 0.004 . 2 . . . A 16 VAL HG11 . 30073 1 115 . 1 1 16 16 VAL HG12 H 1 1.038 0.004 . 2 . . . A 16 VAL HG12 . 30073 1 116 . 1 1 16 16 VAL HG13 H 1 1.038 0.004 . 2 . . . A 16 VAL HG13 . 30073 1 117 . 1 1 16 16 VAL HG21 H 1 1.013 0.002 . 2 . . . A 16 VAL HG21 . 30073 1 118 . 1 1 16 16 VAL HG22 H 1 1.013 0.002 . 2 . . . A 16 VAL HG22 . 30073 1 119 . 1 1 16 16 VAL HG23 H 1 1.013 0.002 . 2 . . . A 16 VAL HG23 . 30073 1 120 . 1 1 16 16 VAL CA C 13 60.3 . . 1 . . . A 16 VAL CA . 30073 1 121 . 1 1 17 17 CYS H H 1 7.244 0.002 . 1 . . . A 17 CYS H . 30073 1 122 . 1 1 17 17 CYS HA H 1 4.597 . . 1 . . . A 17 CYS HA . 30073 1 123 . 1 1 17 17 CYS HB2 H 1 2.837 0.001 . 2 . . . A 17 CYS HB2 . 30073 1 124 . 1 1 17 17 CYS HB3 H 1 3.468 0.001 . 2 . . . A 17 CYS HB3 . 30073 1 125 . 1 1 17 17 CYS CA C 13 55 . . 1 . . . A 17 CYS CA . 30073 1 stop_ save_