data_25297 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25297 _Entry.Title ; Solution-state NMR structure of the lasso peptide streptomonomicin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-24 _Entry.Accession_date 2014-10-24 _Entry.Last_release_date 2015-08-25 _Entry.Original_release_date 2015-08-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Jonathan Tietz . I. . 25297 2 Lingyang Zhu . . . 25297 3 Douglas Mitchell . A. . 25297 4 Mikhail Metelev . . . 25297 5 Joel Melby . O. . 25297 6 Patricia Blair . M. . 25297 7 Itamar Livnat . . . 25297 8 Konstantin Severinov . . . 25297 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' . 25297 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RiPP . 25297 antibiotic . 25297 'lasso peptide' . 25297 macrocycle . 25297 peptide . 25297 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25297 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 25297 '1H chemical shifts' 152 25297 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 . . 2015-08-25 2014-10-24 update BMRB 'update entry citation' 25297 1 . . 2015-01-16 2014-10-24 original author 'original release' 25297 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MW3 'BMRB Entry Tracking System' 25297 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25297 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25601074 _Citation.Full_citation . _Citation.Title ; Structure, bioactivity, and resistance mechanism of streptomonomicin, an unusual lasso Peptide from an understudied halophilic actinomycete ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 2 _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 241 _Citation.Page_last 250 _Citation.Year 2015 _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 Mikhail Metelev . . . 25297 1 2 Jonathan Tietz . I. . 25297 1 3 Joel Melby . O. . 25297 1 4 Lingyang Zhu . . . 25297 1 5 Patricia Blair . M. . 25297 1 6 Itamar Livnat . . . 25297 1 7 Konstantin Severinov . . . 25297 1 8 Douglas Mitchell . A. . 25297 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25297 _Assembly.ID 1 _Assembly.Name 'lasso peptide streptomonomicin' _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 entity 1 $entity A . yes native no no . . . 25297 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25297 _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 ; SLGSSPYNDILGYPALIVIY P ; _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 21 _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 2252.586 _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 2MW3 . "Solution Nmr Structure Of The Lasso Peptide Streptomonomicin" . . . . . 100.00 21 100.00 100.00 6.21e-04 . . . . 25297 1 2 no GB KIH99826 . "Streptomonomicin precursor peptide protein [Streptomonospora alba]" . . . . . 100.00 41 100.00 100.00 2.42e-04 . . . . 25297 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 . SER . 25297 1 2 . LEU . 25297 1 3 . GLY . 25297 1 4 . SER . 25297 1 5 . SER . 25297 1 6 . PRO . 25297 1 7 . TYR . 25297 1 8 . ASN . 25297 1 9 . ASP . 25297 1 10 . ILE . 25297 1 11 . LEU . 25297 1 12 . GLY . 25297 1 13 . TYR . 25297 1 14 . PRO . 25297 1 15 . ALA . 25297 1 16 . LEU . 25297 1 17 . ILE . 25297 1 18 . VAL . 25297 1 19 . ILE . 25297 1 20 . TYR . 25297 1 21 . PRO . 25297 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 25297 1 . LEU 2 2 25297 1 . GLY 3 3 25297 1 . SER 4 4 25297 1 . SER 5 5 25297 1 . PRO 6 6 25297 1 . TYR 7 7 25297 1 . ASN 8 8 25297 1 . ASP 9 9 25297 1 . ILE 10 10 25297 1 . LEU 11 11 25297 1 . GLY 12 12 25297 1 . TYR 13 13 25297 1 . PRO 14 14 25297 1 . ALA 15 15 25297 1 . LEU 16 16 25297 1 . ILE 17 17 25297 1 . VAL 18 18 25297 1 . ILE 19 19 25297 1 . TYR 20 20 25297 1 . PRO 21 21 25297 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 25297 _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 . 183763 organism . 'Streptomonospora alba' 'high GC Gram+' . . Bacteria . Streptomonospora alba 'YIM 90003' . . . . . . . . . . . . 25297 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 25297 _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 . 'purified from the natural source' 'Streptomonospora alba' . . . Streptomonospora alba 'YIM 90003' . . . . . . . . . 25297 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25297 _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 streptomonomicin 'natural abundance' . . 1 $entity . . 4 . . mM . . . . 25297 1 2 methanol 'natural abundance' . . . . . . 100 . . % . . . . 25297 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 25297 _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 temperature 273 . K 25297 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25297 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.36 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 25297 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25297 1 'structure solution' 25297 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25297 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25297 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25297 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25297 _Software.ID 3 _Software.Name NMRPipe _Software.Version 8.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25297 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25297 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25297 _Software.ID 4 _Software.Name VNMRJ _Software.Version 3.2A _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25297 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25297 4 stop_ save_ save_MestReNova _Software.Sf_category software _Software.Sf_framecode MestReNova _Software.Entry_ID 25297 _Software.ID 5 _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 . . 25297 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25297 5 processing 25297 5 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 25297 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5mm triple resonance (1H-13C-15N) triaxial gradient probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 25297 _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 Agilent VNMRS . 750 '5mm triple resonance (1H-13C-15N) triaxial gradient probe' . . 25297 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 25297 _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 . . . . . . . . . . . . . . . . 25297 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25297 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25297 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25297 1 5 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25297 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 25297 _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 47.8 internal indirect 0.251449530 . . . . . . . . . 25297 1 H 1 methanol 'methyl protons' . . . . ppm 3.30 internal direct 1 . . . . . . . . . 25297 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 25297 _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' . . . 25297 1 2 '2D 1H-1H NOESY' . . . 25297 1 3 '2D 1H-1H TOCSY' . . . 25297 1 4 '2D 1H-13C HSQC' . . . 25297 1 5 '2D 1H-13C HMBC' . . . 25297 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 4.138 0.001 . 1 . . . A 1 SER HA . 25297 1 2 . 1 1 1 1 SER HB2 H 1 3.839 0.002 . 2 . . . A 1 SER HB2 . 25297 1 3 . 1 1 1 1 SER HB3 H 1 4.262 0.002 . 2 . . . A 1 SER HB3 . 25297 1 4 . 1 1 1 1 SER CA C 13 56.2 . . 1 . . . A 1 SER CA . 25297 1 5 . 1 1 2 2 LEU H H 1 8.056 0.001 . 1 . . . A 2 LEU H . 25297 1 6 . 1 1 2 2 LEU HA H 1 3.737 0.002 . 1 . . . A 2 LEU HA . 25297 1 7 . 1 1 2 2 LEU HB2 H 1 1.75 . . 2 . . . A 2 LEU HB2 . 25297 1 8 . 1 1 2 2 LEU HB3 H 1 2.25 0.001 . 2 . . . A 2 LEU HB3 . 25297 1 9 . 1 1 2 2 LEU HG H 1 1.733 0.002 . 1 . . . A 2 LEU HG . 25297 1 10 . 1 1 2 2 LEU HD11 H 1 1.056 0.031 . 2 . . . A 2 LEU HD11 . 25297 1 11 . 1 1 2 2 LEU HD12 H 1 1.056 0.031 . 2 . . . A 2 LEU HD12 . 25297 1 12 . 1 1 2 2 LEU HD13 H 1 1.056 0.031 . 2 . . . A 2 LEU HD13 . 25297 1 13 . 1 1 2 2 LEU HD21 H 1 0.877 0.002 . 2 . . . A 2 LEU HD21 . 25297 1 14 . 1 1 2 2 LEU HD22 H 1 0.877 0.002 . 2 . . . A 2 LEU HD22 . 25297 1 15 . 1 1 2 2 LEU HD23 H 1 0.877 0.002 . 2 . . . A 2 LEU HD23 . 25297 1 16 . 1 1 2 2 LEU CA C 13 54.6 . . 1 . . . A 2 LEU CA . 25297 1 17 . 1 1 3 3 GLY H H 1 8.323 0.003 . 1 . . . A 3 GLY H . 25297 1 18 . 1 1 3 3 GLY HA2 H 1 3.357 0.006 . 2 . . . A 3 GLY HA2 . 25297 1 19 . 1 1 3 3 GLY HA3 H 1 4.709 0.007 . 2 . . . A 3 GLY HA3 . 25297 1 20 . 1 1 3 3 GLY CA C 13 41.6 . . 1 . . . A 3 GLY CA . 25297 1 21 . 1 1 4 4 SER H H 1 7.675 0.005 . 1 . . . A 4 SER H . 25297 1 22 . 1 1 4 4 SER HA H 1 4.558 0.002 . 1 . . . A 4 SER HA . 25297 1 23 . 1 1 4 4 SER HB2 H 1 3.694 0.006 . 2 . . . A 4 SER HB2 . 25297 1 24 . 1 1 4 4 SER HB3 H 1 3.974 0.001 . 2 . . . A 4 SER HB3 . 25297 1 25 . 1 1 4 4 SER CA C 13 54.5 . . 1 . . . A 4 SER CA . 25297 1 26 . 1 1 5 5 SER H H 1 8.171 0.004 . 1 . . . A 5 SER H . 25297 1 27 . 1 1 5 5 SER HA H 1 4.558 0.002 . 1 . . . A 5 SER HA . 25297 1 28 . 1 1 5 5 SER HB2 H 1 3.967 0.004 . 2 . . . A 5 SER HB2 . 25297 1 29 . 1 1 5 5 SER HB3 H 1 4.04 0.005 . 2 . . . A 5 SER HB3 . 25297 1 30 . 1 1 5 5 SER CA C 13 55.2 . . 1 . . . A 5 SER CA . 25297 1 31 . 1 1 6 6 PRO HA H 1 4.369 0.001 . 1 . . . A 6 PRO HA . 25297 1 32 . 1 1 6 6 PRO HB2 H 1 1.757 0.007 . 2 . . . A 6 PRO HB2 . 25297 1 33 . 1 1 6 6 PRO HB3 H 1 1.987 0 . 2 . . . A 6 PRO HB3 . 25297 1 34 . 1 1 6 6 PRO HG2 H 1 1.65 0.009 . 2 . . . A 6 PRO HG2 . 25297 1 35 . 1 1 6 6 PRO HG3 H 1 1.858 0.004 . 2 . . . A 6 PRO HG3 . 25297 1 36 . 1 1 6 6 PRO HD2 H 1 3.669 0.003 . 2 . . . A 6 PRO HD2 . 25297 1 37 . 1 1 6 6 PRO HD3 H 1 3.737 0.005 . 2 . . . A 6 PRO HD3 . 25297 1 38 . 1 1 6 6 PRO CA C 13 60.6 . . 1 . . . A 6 PRO CA . 25297 1 39 . 1 1 7 7 TYR H H 1 7.656 0.002 . 1 . . . A 7 TYR H . 25297 1 40 . 1 1 7 7 TYR HA H 1 4.533 0.004 . 1 . . . A 7 TYR HA . 25297 1 41 . 1 1 7 7 TYR HB2 H 1 2.666 0.003 . 2 . . . A 7 TYR HB2 . 25297 1 42 . 1 1 7 7 TYR HB3 H 1 2.955 0.003 . 2 . . . A 7 TYR HB3 . 25297 1 43 . 1 1 7 7 TYR HD1 H 1 6.928 0.002 . . . . . A 7 TYR HD1 . 25297 1 44 . 1 1 7 7 TYR HD2 H 1 6.928 0.002 . . . . . A 7 TYR HD2 . 25297 1 45 . 1 1 7 7 TYR HE1 H 1 6.928 0.002 . . . . . A 7 TYR HE1 . 25297 1 46 . 1 1 7 7 TYR HE2 H 1 6.634 0.004 . . . . . A 7 TYR HE2 . 25297 1 47 . 1 1 7 7 TYR CA C 13 53.4 . . 1 . . . A 7 TYR CA . 25297 1 48 . 1 1 8 8 ASN H H 1 8.524 0.006 . 1 . . . A 8 ASN H . 25297 1 49 . 1 1 8 8 ASN HA H 1 5.049 0.002 . 1 . . . A 8 ASN HA . 25297 1 50 . 1 1 8 8 ASN HB2 H 1 2.502 0.001 . 2 . . . A 8 ASN HB2 . 25297 1 51 . 1 1 8 8 ASN HB3 H 1 2.728 0.004 . 2 . . . A 8 ASN HB3 . 25297 1 52 . 1 1 8 8 ASN HD21 H 1 6.309 0.001 . 2 . . . A 8 ASN HD21 . 25297 1 53 . 1 1 8 8 ASN HD22 H 1 7.136 0.001 . 2 . . . A 8 ASN HD22 . 25297 1 54 . 1 1 8 8 ASN CA C 13 50 . . 1 . . . A 8 ASN CA . 25297 1 55 . 1 1 9 9 ASP H H 1 8.888 0.001 . 1 . . . A 9 ASP H . 25297 1 56 . 1 1 9 9 ASP HA H 1 4.844 . . 1 . . . A 9 ASP HA . 25297 1 57 . 1 1 9 9 ASP HB2 H 1 2.992 0.001 . 2 . . . A 9 ASP HB2 . 25297 1 58 . 1 1 9 9 ASP HB3 H 1 3.667 0.004 . 2 . . . A 9 ASP HB3 . 25297 1 59 . 1 1 9 9 ASP CA C 13 48.5 . . 1 . . . A 9 ASP CA . 25297 1 60 . 1 1 10 10 ILE H H 1 8.23 0.004 . 1 . . . A 10 ILE H . 25297 1 61 . 1 1 10 10 ILE HA H 1 4.051 0.002 . 1 . . . A 10 ILE HA . 25297 1 62 . 1 1 10 10 ILE HB H 1 1.994 0.002 . 1 . . . A 10 ILE HB . 25297 1 63 . 1 1 10 10 ILE HG12 H 1 1.436 0.002 . 2 . . . A 10 ILE HG12 . 25297 1 64 . 1 1 10 10 ILE HG13 H 1 1.587 0.002 . 2 . . . A 10 ILE HG13 . 25297 1 65 . 1 1 10 10 ILE HG21 H 1 1.05 0 . 1 . . . A 10 ILE HG21 . 25297 1 66 . 1 1 10 10 ILE HG22 H 1 1.05 0 . 1 . . . A 10 ILE HG22 . 25297 1 67 . 1 1 10 10 ILE HG23 H 1 1.05 0 . 1 . . . A 10 ILE HG23 . 25297 1 68 . 1 1 10 10 ILE HD11 H 1 0.98 0 . 1 . . . A 10 ILE HD11 . 25297 1 69 . 1 1 10 10 ILE HD12 H 1 0.98 0 . 1 . . . A 10 ILE HD12 . 25297 1 70 . 1 1 10 10 ILE HD13 H 1 0.98 0 . 1 . . . A 10 ILE HD13 . 25297 1 71 . 1 1 10 10 ILE CA C 13 60.3 . . 1 . . . A 10 ILE CA . 25297 1 72 . 1 1 11 11 LEU H H 1 7.283 0.002 . 1 . . . A 11 LEU H . 25297 1 73 . 1 1 11 11 LEU HA H 1 4.522 0.001 . 1 . . . A 11 LEU HA . 25297 1 74 . 1 1 11 11 LEU HB2 H 1 1.801 0.002 . 2 . . . A 11 LEU HB2 . 25297 1 75 . 1 1 11 11 LEU HB3 H 1 1.935 0.003 . 2 . . . A 11 LEU HB3 . 25297 1 76 . 1 1 11 11 LEU HG H 1 1.735 0.004 . 1 . . . A 11 LEU HG . 25297 1 77 . 1 1 11 11 LEU HD11 H 1 1.041 0.004 . 2 . . . A 11 LEU HD11 . 25297 1 78 . 1 1 11 11 LEU HD12 H 1 1.041 0.004 . 2 . . . A 11 LEU HD12 . 25297 1 79 . 1 1 11 11 LEU HD13 H 1 1.041 0.004 . 2 . . . A 11 LEU HD13 . 25297 1 80 . 1 1 11 11 LEU HD21 H 1 0.94 0.002 . 2 . . . A 11 LEU HD21 . 25297 1 81 . 1 1 11 11 LEU HD22 H 1 0.94 0.002 . 2 . . . A 11 LEU HD22 . 25297 1 82 . 1 1 11 11 LEU HD23 H 1 0.94 0.002 . 2 . . . A 11 LEU HD23 . 25297 1 83 . 1 1 11 11 LEU CA C 13 51.8 . . 1 . . . A 11 LEU CA . 25297 1 84 . 1 1 12 12 GLY H H 1 8.394 0.003 . 1 . . . A 12 GLY H . 25297 1 85 . 1 1 12 12 GLY HA2 H 1 3.473 0.006 . 2 . . . A 12 GLY HA2 . 25297 1 86 . 1 1 12 12 GLY HA3 H 1 4.075 0.001 . 2 . . . A 12 GLY HA3 . 25297 1 87 . 1 1 12 12 GLY CA C 13 42.3 . . 1 . . . A 12 GLY CA . 25297 1 88 . 1 1 13 13 TYR H H 1 6.984 0.008 . 1 . . . A 13 TYR H . 25297 1 89 . 1 1 13 13 TYR HA H 1 4.833 . . 1 . . . A 13 TYR HA . 25297 1 90 . 1 1 13 13 TYR HB2 H 1 2.449 0.001 . 2 . . . A 13 TYR HB2 . 25297 1 91 . 1 1 13 13 TYR HB3 H 1 3.222 0.001 . 2 . . . A 13 TYR HB3 . 25297 1 92 . 1 1 13 13 TYR HD1 H 1 6.999 0.002 . . . . . A 13 TYR HD1 . 25297 1 93 . 1 1 13 13 TYR HD2 H 1 6.999 0.002 . . . . . A 13 TYR HD2 . 25297 1 94 . 1 1 13 13 TYR HE1 H 1 6.703 0.001 . . . . . A 13 TYR HE1 . 25297 1 95 . 1 1 13 13 TYR HE2 H 1 6.703 0.001 . . . . . A 13 TYR HE2 . 25297 1 96 . 1 1 13 13 TYR CA C 13 52.9 . . 1 . . . A 13 TYR CA . 25297 1 97 . 1 1 14 14 PRO HA H 1 4.312 0.001 . 1 . . . A 14 PRO HA . 25297 1 98 . 1 1 14 14 PRO HB2 H 1 1.868 0.003 . 2 . . . A 14 PRO HB2 . 25297 1 99 . 1 1 14 14 PRO HB3 H 1 2.646 0.001 . 2 . . . A 14 PRO HB3 . 25297 1 100 . 1 1 14 14 PRO HG2 H 1 1.969 0 . 2 . . . A 14 PRO HG2 . 25297 1 101 . 1 1 14 14 PRO HG3 H 1 1.969 0 . 2 . . . A 14 PRO HG3 . 25297 1 102 . 1 1 14 14 PRO HD2 H 1 3.577 0.001 . 2 . . . A 14 PRO HD2 . 25297 1 103 . 1 1 14 14 PRO HD3 H 1 3.779 0.001 . 2 . . . A 14 PRO HD3 . 25297 1 104 . 1 1 14 14 PRO CA C 13 62 . . 1 . . . A 14 PRO CA . 25297 1 105 . 1 1 15 15 ALA H H 1 8.566 0.001 . 1 . . . A 15 ALA H . 25297 1 106 . 1 1 15 15 ALA HA H 1 4.197 0.004 . 1 . . . A 15 ALA HA . 25297 1 107 . 1 1 15 15 ALA HB1 H 1 1.357 0.005 . 1 . . . A 15 ALA HB1 . 25297 1 108 . 1 1 15 15 ALA HB2 H 1 1.357 0.005 . 1 . . . A 15 ALA HB2 . 25297 1 109 . 1 1 15 15 ALA HB3 H 1 1.357 0.005 . 1 . . . A 15 ALA HB3 . 25297 1 110 . 1 1 15 15 ALA CA C 13 49.8 . . 1 . . . A 15 ALA CA . 25297 1 111 . 1 1 16 16 LEU H H 1 8.202 0.007 . 1 . . . A 16 LEU H . 25297 1 112 . 1 1 16 16 LEU HA H 1 4.559 0.005 . 1 . . . A 16 LEU HA . 25297 1 113 . 1 1 16 16 LEU HB2 H 1 1.596 0.008 . 2 . . . A 16 LEU HB2 . 25297 1 114 . 1 1 16 16 LEU HB3 H 1 1.826 0.008 . 2 . . . A 16 LEU HB3 . 25297 1 115 . 1 1 16 16 LEU HG H 1 1.726 0.003 . 1 . . . A 16 LEU HG . 25297 1 116 . 1 1 16 16 LEU HD11 H 1 1.015 0.008 . 2 . . . A 16 LEU HD11 . 25297 1 117 . 1 1 16 16 LEU HD12 H 1 1.015 0.008 . 2 . . . A 16 LEU HD12 . 25297 1 118 . 1 1 16 16 LEU HD13 H 1 1.015 0.008 . 2 . . . A 16 LEU HD13 . 25297 1 119 . 1 1 16 16 LEU HD21 H 1 0.926 0.007 . 2 . . . A 16 LEU HD21 . 25297 1 120 . 1 1 16 16 LEU HD22 H 1 0.926 0.007 . 2 . . . A 16 LEU HD22 . 25297 1 121 . 1 1 16 16 LEU HD23 H 1 0.926 0.007 . 2 . . . A 16 LEU HD23 . 25297 1 122 . 1 1 16 16 LEU CA C 13 52.4 . . 1 . . . A 16 LEU CA . 25297 1 123 . 1 1 17 17 ILE H H 1 7.656 0.005 . 1 . . . A 17 ILE H . 25297 1 124 . 1 1 17 17 ILE HA H 1 4.236 0.013 . 1 . . . A 17 ILE HA . 25297 1 125 . 1 1 17 17 ILE HB H 1 1.898 0 . 1 . . . A 17 ILE HB . 25297 1 126 . 1 1 17 17 ILE HG12 H 1 1.171 0.005 . 2 . . . A 17 ILE HG12 . 25297 1 127 . 1 1 17 17 ILE HG13 H 1 1.592 0.005 . 2 . . . A 17 ILE HG13 . 25297 1 128 . 1 1 17 17 ILE HG21 H 1 0.915 0.006 . 1 . . . A 17 ILE HG21 . 25297 1 129 . 1 1 17 17 ILE HG22 H 1 0.915 0.006 . 1 . . . A 17 ILE HG22 . 25297 1 130 . 1 1 17 17 ILE HG23 H 1 0.915 0.006 . 1 . . . A 17 ILE HG23 . 25297 1 131 . 1 1 17 17 ILE HD11 H 1 0.91 . . 1 . . . A 17 ILE HD11 . 25297 1 132 . 1 1 17 17 ILE HD12 H 1 0.91 . . 1 . . . A 17 ILE HD12 . 25297 1 133 . 1 1 17 17 ILE HD13 H 1 0.91 . . 1 . . . A 17 ILE HD13 . 25297 1 134 . 1 1 17 17 ILE CA C 13 57.9 . . 1 . . . A 17 ILE CA . 25297 1 135 . 1 1 18 18 VAL H H 1 8.329 0.006 . 1 . . . A 18 VAL H . 25297 1 136 . 1 1 18 18 VAL HA H 1 4.191 0.001 . 1 . . . A 18 VAL HA . 25297 1 137 . 1 1 18 18 VAL HB H 1 2.012 0.002 . 1 . . . A 18 VAL HB . 25297 1 138 . 1 1 18 18 VAL HG11 H 1 0.912 0.001 . 2 . . . A 18 VAL HG11 . 25297 1 139 . 1 1 18 18 VAL HG12 H 1 0.912 0.001 . 2 . . . A 18 VAL HG12 . 25297 1 140 . 1 1 18 18 VAL HG13 H 1 0.912 0.001 . 2 . . . A 18 VAL HG13 . 25297 1 141 . 1 1 18 18 VAL HG21 H 1 0.809 0.002 . 2 . . . A 18 VAL HG21 . 25297 1 142 . 1 1 18 18 VAL HG22 H 1 0.809 0.002 . 2 . . . A 18 VAL HG22 . 25297 1 143 . 1 1 18 18 VAL HG23 H 1 0.809 0.002 . 2 . . . A 18 VAL HG23 . 25297 1 144 . 1 1 18 18 VAL CA C 13 58.7 . . 1 . . . A 18 VAL CA . 25297 1 145 . 1 1 19 19 ILE H H 1 8.058 . . 1 . . . A 19 ILE H . 25297 1 146 . 1 1 19 19 ILE HA H 1 4.25 . . 1 . . . A 19 ILE HA . 25297 1 147 . 1 1 19 19 ILE HB H 1 1.447 . . 1 . . . A 19 ILE HB . 25297 1 148 . 1 1 19 19 ILE HG12 H 1 1.109 . . 2 . . . A 19 ILE HG12 . 25297 1 149 . 1 1 19 19 ILE HG13 H 1 1.445 0.002 . 2 . . . A 19 ILE HG13 . 25297 1 150 . 1 1 19 19 ILE HG21 H 1 0.91 . . 1 . . . A 19 ILE HG21 . 25297 1 151 . 1 1 19 19 ILE HG22 H 1 0.91 . . 1 . . . A 19 ILE HG22 . 25297 1 152 . 1 1 19 19 ILE HG23 H 1 0.91 . . 1 . . . A 19 ILE HG23 . 25297 1 153 . 1 1 19 19 ILE HD11 H 1 0.829 . . 1 . . . A 19 ILE HD11 . 25297 1 154 . 1 1 19 19 ILE HD12 H 1 0.829 . . 1 . . . A 19 ILE HD12 . 25297 1 155 . 1 1 19 19 ILE HD13 H 1 0.829 . . 1 . . . A 19 ILE HD13 . 25297 1 156 . 1 1 19 19 ILE CA C 13 57.8 . . 1 . . . A 19 ILE CA . 25297 1 157 . 1 1 20 20 TYR H H 1 8.154 0.023 . 1 . . . A 20 TYR H . 25297 1 158 . 1 1 20 20 TYR HA H 1 4.77 . . 1 . . . A 20 TYR HA . 25297 1 159 . 1 1 20 20 TYR HB2 H 1 2.82 0.003 . 2 . . . A 20 TYR HB2 . 25297 1 160 . 1 1 20 20 TYR HB3 H 1 3.053 0 . 2 . . . A 20 TYR HB3 . 25297 1 161 . 1 1 20 20 TYR HD1 H 1 7.086 0.002 . . . . . A 20 TYR HD1 . 25297 1 162 . 1 1 20 20 TYR HD2 H 1 7.086 0.002 . . . . . A 20 TYR HD2 . 25297 1 163 . 1 1 20 20 TYR HE1 H 1 6.672 0.002 . . . . . A 20 TYR HE1 . 25297 1 164 . 1 1 20 20 TYR HE2 H 1 6.672 0.002 . . . . . A 20 TYR HE2 . 25297 1 165 . 1 1 20 20 TYR CA C 13 52.8 . . 1 . . . A 20 TYR CA . 25297 1 166 . 1 1 21 21 PRO HA H 1 4.385 0.001 . 1 . . . A 21 PRO HA . 25297 1 167 . 1 1 21 21 PRO HB2 H 1 2.002 0.008 . 2 . . . A 21 PRO HB2 . 25297 1 168 . 1 1 21 21 PRO HB3 H 1 2.19 0.003 . 2 . . . A 21 PRO HB3 . 25297 1 169 . 1 1 21 21 PRO HG2 H 1 1.96 . . 2 . . . A 21 PRO HG2 . 25297 1 170 . 1 1 21 21 PRO HG3 H 1 1.96 . . 2 . . . A 21 PRO HG3 . 25297 1 171 . 1 1 21 21 PRO HD2 H 1 3.418 . . 2 . . . A 21 PRO HD2 . 25297 1 172 . 1 1 21 21 PRO HD3 H 1 3.745 . . 2 . . . A 21 PRO HD3 . 25297 1 173 . 1 1 21 21 PRO CA C 13 59.1 . . 1 . . . A 21 PRO CA . 25297 1 stop_ save_