data_16149 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16149 _Entry.Title ; Plantaricin K in TFE ; _Entry.Version_type new _Entry.Submission_date 2009-01-30 _Entry.Accession_date 2009-01-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.0.9.13 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'PlnK peptide of Plantaricin JK' _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 Per Rogne . . . 16149 2 'Mads Christofer' Haugen . . . 16149 3 Jon Nissen-Meyer . . . 16149 4 'Per Eugen' Kristiansen . . . 16149 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 16149 Peptide . 16149 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16149 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 215 16149 '13C chemical shifts' 114 16149 '15N chemical shifts' 31 16149 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 2009-08-10 2009-01-30 update BMRB 'completed entry citation' 16149 1 2009-06-25 2009-01-30 original author 'original release' 16149 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16148 'Plantaricin K in DPC-micelles' 16149 BMRB 16239 'Plantaricin J in DPC-micelles' 16149 BMRB 16241 'Plantaricin J in TFE' 16149 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16149 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19538999 _Citation.Full_citation . _Citation.Title 'Three-dimensional structure of the two-peptide bacteriocin plantaricin JK' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 9 _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 1613 _Citation.Page_last 1621 _Citation.Year 2009 _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 Per Rogne . . . 16149 1 2 Christofer Haugen . . . 16149 1 3 Gunnar Fimland . . . 16149 1 4 Jon Nissen-Meyer . . . 16149 1 5 'Per Eugen' Kristiansen . . . 16149 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16149 _Assembly.ID 1 _Assembly.Name PROTEIN _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $PlnK A . yes native no no . . . 16149 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PlnK _Entity.Sf_category entity _Entity.Sf_framecode PlnK _Entity.Entry_ID 16149 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PlnK _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 ; RRSRKNGIGYAIGYAFGAVE RAVLGGSRDYNK ; _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 32 _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 3509.989 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Part of two-peptide bacteriocin' 16149 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 . ARG . 16149 1 2 . ARG . 16149 1 3 . SER . 16149 1 4 . ARG . 16149 1 5 . LYS . 16149 1 6 . ASN . 16149 1 7 . GLY . 16149 1 8 . ILE . 16149 1 9 . GLY . 16149 1 10 . TYR . 16149 1 11 . ALA . 16149 1 12 . ILE . 16149 1 13 . GLY . 16149 1 14 . TYR . 16149 1 15 . ALA . 16149 1 16 . PHE . 16149 1 17 . GLY . 16149 1 18 . ALA . 16149 1 19 . VAL . 16149 1 20 . GLU . 16149 1 21 . ARG . 16149 1 22 . ALA . 16149 1 23 . VAL . 16149 1 24 . LEU . 16149 1 25 . GLY . 16149 1 26 . GLY . 16149 1 27 . SER . 16149 1 28 . ARG . 16149 1 29 . ASP . 16149 1 30 . TYR . 16149 1 31 . ASN . 16149 1 32 . LYS . 16149 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 . ARG 1 1 16149 1 . ARG 2 2 16149 1 . SER 3 3 16149 1 . ARG 4 4 16149 1 . LYS 5 5 16149 1 . ASN 6 6 16149 1 . GLY 7 7 16149 1 . ILE 8 8 16149 1 . GLY 9 9 16149 1 . TYR 10 10 16149 1 . ALA 11 11 16149 1 . ILE 12 12 16149 1 . GLY 13 13 16149 1 . TYR 14 14 16149 1 . ALA 15 15 16149 1 . PHE 16 16 16149 1 . GLY 17 17 16149 1 . ALA 18 18 16149 1 . VAL 19 19 16149 1 . GLU 20 20 16149 1 . ARG 21 21 16149 1 . ALA 22 22 16149 1 . VAL 23 23 16149 1 . LEU 24 24 16149 1 . GLY 25 25 16149 1 . GLY 26 26 16149 1 . SER 27 27 16149 1 . ARG 28 28 16149 1 . ASP 29 29 16149 1 . TYR 30 30 16149 1 . ASN 31 31 16149 1 . LYS 32 32 16149 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 16149 _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 $PlnK . 1590 organism . 'Lactobacillus plantarum' 'Lactobacillus plantarum' . . Bacteria . Lactobacillus plantarum C11 . . . . . . . . . . . . . . . plnK . . . . 16149 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 16149 _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 $PlnK . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16149 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16149 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'PlnK in TFE' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PlnK 'natural abundance' . . 1 $PlnK . . 1 . . mM . . . . 16149 1 2 TFE '[U-99% 2H]' . . . . . . 90 . . % . . . . 16149 1 3 H2O 'natural abundance' . . . . . . 10 . . % . . . . 16149 1 4 TFA 'natural abundance' . . . . . . 0.1 . . % . . . . 16149 1 5 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 16149 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 16149 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'room temperature ambient pressure' 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 2.5 . pH 16149 1 temperature 312 . K 16149 1 pressure 1 . atm 16149 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16149 _Software.ID 1 _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' . . 16149 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16149 1 processing 16149 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16149 _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' . . 16149 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16149 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16149 _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 . . 16149 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16149 3 'peak picking' 16149 3 'chemical shift assignment' 16149 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16149 _Software.ID 4 _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' . . 16149 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16149 4 refinement 16149 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16149 _Software.ID 5 _Software.Name Molmol _Software.Version 2k2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16149 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16149 5 stop_ save_ save_ACME _Software.Sf_category software _Software.Sf_framecode ACME _Software.Entry_ID 16149 _Software.ID 6 _Software.Name ACME _Software.Version 2001.006.11.26 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 16149 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16149 6 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 16149 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; Avance II UiO Bruker Avance II University of Oslo Cryoprobe ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16149 _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 ; Avance II UiO Bruker Avance II University of Oslo Cryoprobe ; . . 16149 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 16149 _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.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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16149 1 2 '2D 1H-1H COSY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16149 1 3 '2D 1H-1H NOESY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16149 1 4 '2D DQF-COSY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16149 1 5 '2D 1H-15N HSQC' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16149 1 6 '2D 1H-13C HSQC' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16149 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 16149 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16149 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.251449530 . . . . . . . . . 16149 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.101329118 . . . . . . . . . 16149 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 16149 _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 1H-1H TOCSY' . . . 16149 1 2 '2D 1H-1H COSY' . . . 16149 1 3 '2D 1H-1H NOESY' . . . 16149 1 4 '2D DQF-COSY' . . . 16149 1 5 '2D 1H-15N HSQC' . . . 16149 1 6 '2D 1H-13C HSQC' . . . 16149 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 3 $SPARKY . . 16149 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_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 ARG HA H 1 4.121 0.006 . 1 . . . 1 R HA . 16149 1 2 . 1 1 1 1 ARG HB2 H 1 1.978 0.019 . 2 . . . 1 R QB . 16149 1 3 . 1 1 1 1 ARG HB3 H 1 1.978 0.019 . 2 . . . 1 R QB . 16149 1 4 . 1 1 1 1 ARG HD2 H 1 3.267 0.009 . 2 . . . 1 R QD . 16149 1 5 . 1 1 1 1 ARG HD3 H 1 3.267 0.009 . 2 . . . 1 R QD . 16149 1 6 . 1 1 1 1 ARG HE H 1 7.273 0.000 . 1 . . . 1 R HE . 16149 1 7 . 1 1 1 1 ARG HG2 H 1 1.747 0.005 . 2 . . . 1 R QG . 16149 1 8 . 1 1 1 1 ARG HG3 H 1 1.747 0.005 . 2 . . . 1 R QG . 16149 1 9 . 1 1 1 1 ARG C C 13 172.199 0.035 . 1 . . . 1 R C . 16149 1 10 . 1 1 1 1 ARG CA C 13 55.630 0.000 . 1 . . . 1 R CA . 16149 1 11 . 1 1 1 1 ARG CB C 13 30.914 0.030 . 1 . . . 1 R CB . 16149 1 12 . 1 1 1 1 ARG CD C 13 43.202 0.000 . 1 . . . 1 R CD . 16149 1 13 . 1 1 1 1 ARG CG C 13 26.245 0.005 . 1 . . . 1 R CG . 16149 1 14 . 1 1 2 2 ARG H H 1 8.775 0.002 . 1 . . . 2 R H . 16149 1 15 . 1 1 2 2 ARG HA H 1 4.494 0.006 . 1 . . . 2 R HA . 16149 1 16 . 1 1 2 2 ARG HB2 H 1 1.837 0.002 . 2 . . . 2 R HB2 . 16149 1 17 . 1 1 2 2 ARG HB3 H 1 1.916 0.003 . 2 . . . 2 R HB3 . 16149 1 18 . 1 1 2 2 ARG HD2 H 1 3.248 0.000 . 2 . . . 2 R QD . 16149 1 19 . 1 1 2 2 ARG HD3 H 1 3.248 0.000 . 2 . . . 2 R QD . 16149 1 20 . 1 1 2 2 ARG HE H 1 7.198 0.000 . 1 . . . 2 R HE . 16149 1 21 . 1 1 2 2 ARG HG2 H 1 1.734 0.008 . 2 . . . 2 R QG . 16149 1 22 . 1 1 2 2 ARG HG3 H 1 1.734 0.008 . 2 . . . 2 R QG . 16149 1 23 . 1 1 2 2 ARG C C 13 175.506 0.006 . 1 . . . 2 R C . 16149 1 24 . 1 1 2 2 ARG CA C 13 56.406 0.000 . 1 . . . 2 R CA . 16149 1 25 . 1 1 2 2 ARG CD C 13 43.493 0.000 . 1 . . . 2 R CD . 16149 1 26 . 1 1 2 2 ARG CG C 13 27.161 0.000 . 1 . . . 2 R CG . 16149 1 27 . 1 1 2 2 ARG N N 15 123.489 0.000 . 1 . . . 2 R N . 16149 1 28 . 1 1 3 3 SER H H 1 8.406 0.003 . 1 . . . 3 S H . 16149 1 29 . 1 1 3 3 SER HA H 1 4.600 0.004 . 1 . . . 3 S HA . 16149 1 30 . 1 1 3 3 SER HB2 H 1 3.881 0.004 . 2 . . . 3 S HB2 . 16149 1 31 . 1 1 3 3 SER HB3 H 1 3.990 0.006 . 2 . . . 3 S HB3 . 16149 1 32 . 1 1 3 3 SER C C 13 174.478 0.023 . 1 . . . 3 S C . 16149 1 33 . 1 1 3 3 SER CA C 13 57.797 0.000 . 1 . . . 3 S CA . 16149 1 34 . 1 1 3 3 SER CB C 13 64.546 0.024 . 1 . . . 3 S CB . 16149 1 35 . 1 1 3 3 SER N N 15 117.028 0.000 . 1 . . . 3 S N . 16149 1 36 . 1 1 4 4 ARG H H 1 8.508 0.003 . 1 . . . 4 R H . 16149 1 37 . 1 1 4 4 ARG HA H 1 4.400 0.001 . 1 . . . 4 R HA . 16149 1 38 . 1 1 4 4 ARG HB2 H 1 1.837 0.003 . 2 . . . 4 R HB2 . 16149 1 39 . 1 1 4 4 ARG HB3 H 1 1.935 0.013 . 2 . . . 4 R HB3 . 16149 1 40 . 1 1 4 4 ARG HD2 H 1 3.240 0.003 . 2 . . . 4 R QD . 16149 1 41 . 1 1 4 4 ARG HD3 H 1 3.240 0.003 . 2 . . . 4 R QD . 16149 1 42 . 1 1 4 4 ARG HE H 1 7.249 0.000 . 1 . . . 4 R HE . 16149 1 43 . 1 1 4 4 ARG HG2 H 1 1.701 0.017 . 2 . . . 4 R QG . 16149 1 44 . 1 1 4 4 ARG HG3 H 1 1.701 0.017 . 2 . . . 4 R QG . 16149 1 45 . 1 1 4 4 ARG CA C 13 56.661 0.000 . 1 . . . 4 R CA . 16149 1 46 . 1 1 4 4 ARG CB C 13 30.943 0.039 . 1 . . . 4 R CB . 16149 1 47 . 1 1 4 4 ARG CD C 13 43.266 0.000 . 1 . . . 4 R CD . 16149 1 48 . 1 1 4 4 ARG CG C 13 27.130 0.040 . 1 . . . 4 R CG . 16149 1 49 . 1 1 4 4 ARG N N 15 122.829 0.000 . 1 . . . 4 R N . 16149 1 50 . 1 1 5 5 LYS H H 1 8.256 0.006 . 1 . . . 5 K H . 16149 1 51 . 1 1 5 5 LYS HA H 1 4.290 0.002 . 1 . . . 5 K HA . 16149 1 52 . 1 1 5 5 LYS HB2 H 1 1.840 0.004 . 2 . . . 5 K HB2 . 16149 1 53 . 1 1 5 5 LYS HB3 H 1 1.755 0.015 . 2 . . . 5 K HB3 . 16149 1 54 . 1 1 5 5 LYS HD2 H 1 1.715 0.000 . 2 . . . 5 K QD . 16149 1 55 . 1 1 5 5 LYS HD3 H 1 1.715 0.000 . 2 . . . 5 K QD . 16149 1 56 . 1 1 5 5 LYS HE2 H 1 3.009 0.000 . 2 . . . 5 K QE . 16149 1 57 . 1 1 5 5 LYS HE3 H 1 3.009 0.000 . 2 . . . 5 K QE . 16149 1 58 . 1 1 5 5 LYS HG2 H 1 1.438 0.000 . 2 . . . 5 K HG2 . 16149 1 59 . 1 1 5 5 LYS HG3 H 1 1.489 0.000 . 2 . . . 5 K HG3 . 16149 1 60 . 1 1 5 5 LYS CA C 13 56.843 0.000 . 1 . . . 5 K CA . 16149 1 61 . 1 1 5 5 LYS CB C 13 32.969 0.000 . 1 . . . 5 K CB . 16149 1 62 . 1 1 5 5 LYS CD C 13 29.157 0.000 . 1 . . . 5 K CD . 16149 1 63 . 1 1 5 5 LYS CE C 13 42.094 0.000 . 1 . . . 5 K CE . 16149 1 64 . 1 1 5 5 LYS CG C 13 24.754 0.000 . 1 . . . 5 K CG . 16149 1 65 . 1 1 5 5 LYS N N 15 120.908 0.000 . 1 . . . 5 K N . 16149 1 66 . 1 1 6 6 ASN H H 1 8.204 0.041 . 1 . . . 6 N H . 16149 1 67 . 1 1 6 6 ASN HA H 1 4.757 0.003 . 1 . . . 6 N HA . 16149 1 68 . 1 1 6 6 ASN HB2 H 1 2.855 0.005 . 2 . . . 6 N QB . 16149 1 69 . 1 1 6 6 ASN HB3 H 1 2.855 0.005 . 2 . . . 6 N QB . 16149 1 70 . 1 1 6 6 ASN HD21 H 1 7.483 0.002 . 2 . . . 6 N HD21 . 16149 1 71 . 1 1 6 6 ASN HD22 H 1 6.725 0.004 . 2 . . . 6 N HD22 . 16149 1 72 . 1 1 6 6 ASN C C 13 174.392 0.000 . 1 . . . 6 N C . 16149 1 73 . 1 1 6 6 ASN CA C 13 53.146 0.000 . 1 . . . 6 N CA . 16149 1 74 . 1 1 6 6 ASN CB C 13 38.927 0.000 . 1 . . . 6 N CB . 16149 1 75 . 1 1 6 6 ASN CG C 13 176.757 0.042 . 1 . . . 6 N CG . 16149 1 76 . 1 1 6 6 ASN N N 15 118.424 0.000 . 1 . . . 6 N N . 16149 1 77 . 1 1 6 6 ASN ND2 N 15 110.791 0.006 . 1 . . . 6 N ND2 . 16149 1 78 . 1 1 7 7 GLY H H 1 8.307 0.002 . 1 . . . 7 G H . 16149 1 79 . 1 1 7 7 GLY HA2 H 1 4.059 0.007 . 2 . . . 7 G HA2 . 16149 1 80 . 1 1 7 7 GLY HA3 H 1 4.094 0.011 . 2 . . . 7 G HA3 . 16149 1 81 . 1 1 7 7 GLY CA C 13 45.902 0.068 . 1 . . . 7 G CA . 16149 1 82 . 1 1 7 7 GLY N N 15 108.391 0.000 . 1 . . . 7 G N . 16149 1 83 . 1 1 8 8 ILE H H 1 7.989 0.001 . 1 . . . 8 I H . 16149 1 84 . 1 1 8 8 ILE HA H 1 4.126 0.020 . 1 . . . 8 I HA . 16149 1 85 . 1 1 8 8 ILE HB H 1 1.930 0.025 . 1 . . . 8 I HB . 16149 1 86 . 1 1 8 8 ILE HD11 H 1 0.943 0.008 . 1 . . . 8 I QD1 . 16149 1 87 . 1 1 8 8 ILE HD12 H 1 0.943 0.008 . 1 . . . 8 I QD1 . 16149 1 88 . 1 1 8 8 ILE HD13 H 1 0.943 0.008 . 1 . . . 8 I QD1 . 16149 1 89 . 1 1 8 8 ILE HG12 H 1 1.293 0.002 . 2 . . . 8 I HG12 . 16149 1 90 . 1 1 8 8 ILE HG13 H 1 1.589 0.008 . 2 . . . 8 I HG13 . 16149 1 91 . 1 1 8 8 ILE HG21 H 1 0.977 0.003 . 1 . . . 8 I QG2 . 16149 1 92 . 1 1 8 8 ILE HG22 H 1 0.977 0.003 . 1 . . . 8 I QG2 . 16149 1 93 . 1 1 8 8 ILE HG23 H 1 0.977 0.003 . 1 . . . 8 I QG2 . 16149 1 94 . 1 1 8 8 ILE C C 13 176.811 0.000 . 1 . . . 8 I C . 16149 1 95 . 1 1 8 8 ILE CA C 13 63.018 0.000 . 1 . . . 8 I CA . 16149 1 96 . 1 1 8 8 ILE CB C 13 38.402 0.000 . 1 . . . 8 I CB . 16149 1 97 . 1 1 8 8 ILE CD1 C 13 12.402 0.000 . 1 . . . 8 I CD1 . 16149 1 98 . 1 1 8 8 ILE CG1 C 13 28.027 0.026 . 1 . . . 8 I CG1 . 16149 1 99 . 1 1 8 8 ILE CG2 C 13 16.937 0.000 . 1 . . . 8 I CG2 . 16149 1 100 . 1 1 8 8 ILE N N 15 120.369 0.000 . 1 . . . 8 I N . 16149 1 101 . 1 1 9 9 GLY H H 1 8.243 0.003 . 1 . . . 9 G H . 16149 1 102 . 1 1 9 9 GLY HA2 H 1 3.844 0.008 . 2 . . . 9 G QA . 16149 1 103 . 1 1 9 9 GLY HA3 H 1 3.844 0.008 . 2 . . . 9 G QA . 16149 1 104 . 1 1 9 9 GLY CA C 13 46.491 0.000 . 1 . . . 9 G CA . 16149 1 105 . 1 1 9 9 GLY N N 15 108.169 0.000 . 1 . . . 9 G N . 16149 1 106 . 1 1 10 10 TYR H H 1 7.763 0.003 . 1 . . . 10 Y H . 16149 1 107 . 1 1 10 10 TYR HA H 1 4.408 0.003 . 1 . . . 10 Y HA . 16149 1 108 . 1 1 10 10 TYR HB2 H 1 3.077 0.006 . 2 . . . 10 Y HB2 . 16149 1 109 . 1 1 10 10 TYR HB3 H 1 3.155 0.010 . 2 . . . 10 Y HB3 . 16149 1 110 . 1 1 10 10 TYR HD1 H 1 7.159 0.004 . 3 . . . 10 Y QD . 16149 1 111 . 1 1 10 10 TYR HD2 H 1 7.159 0.004 . 3 . . . 10 Y QD . 16149 1 112 . 1 1 10 10 TYR HE1 H 1 6.867 0.010 . 3 . . . 10 Y QE . 16149 1 113 . 1 1 10 10 TYR HE2 H 1 6.867 0.010 . 3 . . . 10 Y QE . 16149 1 114 . 1 1 10 10 TYR CA C 13 59.789 0.000 . 1 . . . 10 Y CA . 16149 1 115 . 1 1 10 10 TYR CB C 13 38.316 0.000 . 1 . . . 10 Y CB . 16149 1 116 . 1 1 10 10 TYR CD1 C 13 133.017 0.000 . 3 . . . 10 Y CD1 . 16149 1 117 . 1 1 10 10 TYR CE1 C 13 118.211 0.000 . 3 . . . 10 Y CE1 . 16149 1 118 . 1 1 10 10 TYR CG C 13 130.508 0.000 . 1 . . . 10 Y CG . 16149 1 119 . 1 1 10 10 TYR CZ C 13 157.527 0.000 . 1 . . . 10 Y CZ . 16149 1 120 . 1 1 10 10 TYR N N 15 119.911 0.000 . 1 . . . 10 Y N . 16149 1 121 . 1 1 11 11 ALA H H 1 7.899 0.004 . 1 . . . 11 A H . 16149 1 122 . 1 1 11 11 ALA HA H 1 4.229 0.005 . 1 . . . 11 A HA . 16149 1 123 . 1 1 11 11 ALA HB1 H 1 1.571 0.005 . 1 . . . 11 A QB . 16149 1 124 . 1 1 11 11 ALA HB2 H 1 1.571 0.005 . 1 . . . 11 A QB . 16149 1 125 . 1 1 11 11 ALA HB3 H 1 1.571 0.005 . 1 . . . 11 A QB . 16149 1 126 . 1 1 11 11 ALA C C 13 179.361 0.000 . 1 . . . 11 A C . 16149 1 127 . 1 1 11 11 ALA CA C 13 54.791 0.011 . 1 . . . 11 A CA . 16149 1 128 . 1 1 11 11 ALA CB C 13 17.766 0.000 . 1 . . . 11 A CB . 16149 1 129 . 1 1 11 11 ALA N N 15 122.809 0.000 . 1 . . . 11 A N . 16149 1 130 . 1 1 12 12 ILE H H 1 8.091 0.002 . 1 . . . 12 I H . 16149 1 131 . 1 1 12 12 ILE HA H 1 3.927 0.002 . 1 . . . 12 I HA . 16149 1 132 . 1 1 12 12 ILE HB H 1 1.894 0.003 . 1 . . . 12 I HB . 16149 1 133 . 1 1 12 12 ILE HD11 H 1 0.903 0.009 . 1 . . . 12 I QD1 . 16149 1 134 . 1 1 12 12 ILE HD12 H 1 0.903 0.009 . 1 . . . 12 I QD1 . 16149 1 135 . 1 1 12 12 ILE HD13 H 1 0.903 0.009 . 1 . . . 12 I QD1 . 16149 1 136 . 1 1 12 12 ILE HG12 H 1 1.233 0.004 . 2 . . . 12 I HG12 . 16149 1 137 . 1 1 12 12 ILE HG13 H 1 1.687 0.003 . 2 . . . 12 I HG13 . 16149 1 138 . 1 1 12 12 ILE HG21 H 1 0.913 0.009 . 1 . . . 12 I QG2 . 16149 1 139 . 1 1 12 12 ILE HG22 H 1 0.913 0.009 . 1 . . . 12 I QG2 . 16149 1 140 . 1 1 12 12 ILE HG23 H 1 0.913 0.009 . 1 . . . 12 I QG2 . 16149 1 141 . 1 1 12 12 ILE CA C 13 64.005 0.000 . 1 . . . 12 I CA . 16149 1 142 . 1 1 12 12 ILE CB C 13 38.109 0.000 . 1 . . . 12 I CB . 16149 1 143 . 1 1 12 12 ILE CD1 C 13 12.240 0.000 . 1 . . . 12 I CD1 . 16149 1 144 . 1 1 12 12 ILE CG1 C 13 28.304 0.053 . 1 . . . 12 I CG1 . 16149 1 145 . 1 1 12 12 ILE CG2 C 13 16.658 0.000 . 1 . . . 12 I CG2 . 16149 1 146 . 1 1 12 12 ILE N N 15 117.663 0.000 . 1 . . . 12 I N . 16149 1 147 . 1 1 13 13 GLY H H 1 8.014 0.017 . 1 . . . 13 G H . 16149 1 148 . 1 1 13 13 GLY HA2 H 1 3.974 0.000 . 2 . . . 13 G HA2 . 16149 1 149 . 1 1 13 13 GLY HA3 H 1 4.136 0.004 . 2 . . . 13 G HA3 . 16149 1 150 . 1 1 13 13 GLY N N 15 108.042 0.000 . 1 . . . 13 G N . 16149 1 151 . 1 1 14 14 TYR H H 1 8.158 0.003 . 1 . . . 14 Y H . 16149 1 152 . 1 1 14 14 TYR HA H 1 4.310 0.001 . 1 . . . 14 Y HA . 16149 1 153 . 1 1 14 14 TYR HB2 H 1 3.043 0.007 . 2 . . . 14 Y HB2 . 16149 1 154 . 1 1 14 14 TYR HB3 H 1 3.171 0.008 . 2 . . . 14 Y HB3 . 16149 1 155 . 1 1 14 14 TYR HD1 H 1 7.148 0.006 . 3 . . . 14 Y QD . 16149 1 156 . 1 1 14 14 TYR HD2 H 1 7.148 0.006 . 3 . . . 14 Y QD . 16149 1 157 . 1 1 14 14 TYR HE1 H 1 6.858 0.004 . 3 . . . 14 Y QE . 16149 1 158 . 1 1 14 14 TYR HE2 H 1 6.858 0.004 . 3 . . . 14 Y QE . 16149 1 159 . 1 1 14 14 TYR CA C 13 60.839 0.000 . 1 . . . 14 Y CA . 16149 1 160 . 1 1 14 14 TYR CB C 13 38.340 0.033 . 1 . . . 14 Y CB . 16149 1 161 . 1 1 14 14 TYR CD1 C 13 133.063 0.000 . 3 . . . 14 Y CD1 . 16149 1 162 . 1 1 14 14 TYR CE1 C 13 118.101 0.000 . 3 . . . 14 Y CE1 . 16149 1 163 . 1 1 14 14 TYR CG C 13 130.497 0.000 . 1 . . . 14 Y CG . 16149 1 164 . 1 1 14 14 TYR CZ C 13 157.539 0.000 . 1 . . . 14 Y CZ . 16149 1 165 . 1 1 14 14 TYR N N 15 121.815 0.000 . 1 . . . 14 Y N . 16149 1 166 . 1 1 15 15 ALA H H 1 8.233 0.001 . 1 . . . 15 A H . 16149 1 167 . 1 1 15 15 ALA HA H 1 4.162 0.011 . 1 . . . 15 A HA . 16149 1 168 . 1 1 15 15 ALA HB1 H 1 1.553 0.006 . 1 . . . 15 A QB . 16149 1 169 . 1 1 15 15 ALA HB2 H 1 1.553 0.006 . 1 . . . 15 A QB . 16149 1 170 . 1 1 15 15 ALA HB3 H 1 1.553 0.006 . 1 . . . 15 A QB . 16149 1 171 . 1 1 15 15 ALA C C 13 179.200 0.054 . 1 . . . 15 A C . 16149 1 172 . 1 1 15 15 ALA CA C 13 55.091 0.054 . 1 . . . 15 A CA . 16149 1 173 . 1 1 15 15 ALA CB C 13 17.743 0.000 . 1 . . . 15 A CB . 16149 1 174 . 1 1 15 15 ALA N N 15 123.427 0.000 . 1 . . . 15 A N . 16149 1 175 . 1 1 16 16 PHE H H 1 8.531 0.001 . 1 . . . 16 F H . 16149 1 176 . 1 1 16 16 PHE HA H 1 4.363 0.009 . 1 . . . 16 F HA . 16149 1 177 . 1 1 16 16 PHE HB2 H 1 3.189 0.016 . 2 . . . 16 F HB2 . 16149 1 178 . 1 1 16 16 PHE HB3 H 1 3.210 0.032 . 2 . . . 16 F HB3 . 16149 1 179 . 1 1 16 16 PHE HD1 H 1 7.247 0.009 . 3 . . . 16 F QD . 16149 1 180 . 1 1 16 16 PHE HD2 H 1 7.247 0.009 . 3 . . . 16 F QD . 16149 1 181 . 1 1 16 16 PHE HE1 H 1 7.286 0.004 . 3 . . . 16 F QE . 16149 1 182 . 1 1 16 16 PHE HE2 H 1 7.286 0.004 . 3 . . . 16 F QE . 16149 1 183 . 1 1 16 16 PHE HZ H 1 7.232 0.000 . 1 . . . 16 F HZ . 16149 1 184 . 1 1 16 16 PHE CA C 13 60.569 0.000 . 1 . . . 16 F CA . 16149 1 185 . 1 1 16 16 PHE CB C 13 43.263 0.032 . 1 . . . 16 F CB . 16149 1 186 . 1 1 16 16 PHE CD1 C 13 131.196 0.000 . 3 . . . 16 F CD1 . 16149 1 187 . 1 1 16 16 PHE CE1 C 13 130.978 0.000 . 3 . . . 16 F CE1 . 16149 1 188 . 1 1 16 16 PHE CG C 13 139.105 0.011 . 1 . . . 16 F CG . 16149 1 189 . 1 1 16 16 PHE CZ C 13 129.360 0.000 . 1 . . . 16 F CZ . 16149 1 190 . 1 1 16 16 PHE N N 15 116.921 0.000 . 1 . . . 16 F N . 16149 1 191 . 1 1 17 17 GLY H H 1 8.095 0.003 . 1 . . . 17 G H . 16149 1 192 . 1 1 17 17 GLY HA2 H 1 3.893 0.003 . 2 . . . 17 G QA . 16149 1 193 . 1 1 17 17 GLY HA3 H 1 3.893 0.003 . 2 . . . 17 G QA . 16149 1 194 . 1 1 17 17 GLY CA C 13 46.840 0.000 . 1 . . . 17 G CA . 16149 1 195 . 1 1 17 17 GLY N N 15 105.887 0.000 . 1 . . . 17 G N . 16149 1 196 . 1 1 18 18 ALA H H 1 7.858 0.010 . 1 . . . 18 A H . 16149 1 197 . 1 1 18 18 ALA HA H 1 4.088 0.006 . 1 . . . 18 A HA . 16149 1 198 . 1 1 18 18 ALA HB1 H 1 1.501 0.003 . 1 . . . 18 A QB . 16149 1 199 . 1 1 18 18 ALA HB2 H 1 1.501 0.003 . 1 . . . 18 A QB . 16149 1 200 . 1 1 18 18 ALA HB3 H 1 1.501 0.003 . 1 . . . 18 A QB . 16149 1 201 . 1 1 18 18 ALA C C 13 180.375 0.047 . 1 . . . 18 A C . 16149 1 202 . 1 1 18 18 ALA CA C 13 55.324 0.000 . 1 . . . 18 A CA . 16149 1 203 . 1 1 18 18 ALA CB C 13 17.605 0.000 . 1 . . . 18 A CB . 16149 1 204 . 1 1 18 18 ALA N N 15 123.999 0.000 . 1 . . . 18 A N . 16149 1 205 . 1 1 19 19 VAL H H 1 7.970 0.018 . 1 . . . 19 V H . 16149 1 206 . 1 1 19 19 VAL HA H 1 3.669 0.002 . 1 . . . 19 V HA . 16149 1 207 . 1 1 19 19 VAL HB H 1 2.152 0.006 . 1 . . . 19 V HB . 16149 1 208 . 1 1 19 19 VAL HG11 H 1 0.936 0.013 . 1 . . . 19 V QG1 . 16149 1 209 . 1 1 19 19 VAL HG12 H 1 0.936 0.013 . 1 . . . 19 V QG1 . 16149 1 210 . 1 1 19 19 VAL HG13 H 1 0.936 0.013 . 1 . . . 19 V QG1 . 16149 1 211 . 1 1 19 19 VAL HG21 H 1 1.072 0.001 . 1 . . . 19 V QG2 . 16149 1 212 . 1 1 19 19 VAL HG22 H 1 1.072 0.001 . 1 . . . 19 V QG2 . 16149 1 213 . 1 1 19 19 VAL HG23 H 1 1.072 0.001 . 1 . . . 19 V QG2 . 16149 1 214 . 1 1 19 19 VAL CA C 13 66.502 0.000 . 1 . . . 19 V CA . 16149 1 215 . 1 1 19 19 VAL CB C 13 31.765 0.000 . 1 . . . 19 V CB . 16149 1 216 . 1 1 19 19 VAL CG1 C 13 20.389 0.000 . 2 . . . 19 V CG1 . 16149 1 217 . 1 1 19 19 VAL CG2 C 13 21.819 0.000 . 2 . . . 19 V CG2 . 16149 1 218 . 1 1 19 19 VAL N N 15 119.834 0.000 . 1 . . . 19 V N . 16149 1 219 . 1 1 20 20 GLU H H 1 8.263 0.006 . 1 . . . 20 E H . 16149 1 220 . 1 1 20 20 GLU HA H 1 3.866 0.007 . 1 . . . 20 E HA . 16149 1 221 . 1 1 20 20 GLU HB2 H 1 2.032 0.006 . 2 . . . 20 E HB2 . 16149 1 222 . 1 1 20 20 GLU HB3 H 1 2.124 0.009 . 2 . . . 20 E HB3 . 16149 1 223 . 1 1 20 20 GLU HG2 H 1 2.280 0.003 . 2 . . . 20 E HG2 . 16149 1 224 . 1 1 20 20 GLU HG3 H 1 2.406 0.003 . 2 . . . 20 E HG3 . 16149 1 225 . 1 1 20 20 GLU CA C 13 59.604 0.000 . 1 . . . 20 E CA . 16149 1 226 . 1 1 20 20 GLU CB C 13 27.822 0.050 . 1 . . . 20 E CB . 16149 1 227 . 1 1 20 20 GLU CD C 13 178.980 0.024 . 1 . . . 20 E CD . 16149 1 228 . 1 1 20 20 GLU CG C 13 32.875 0.003 . 1 . . . 20 E CG . 16149 1 229 . 1 1 20 20 GLU N N 15 118.154 0.000 . 1 . . . 20 E N . 16149 1 230 . 1 1 21 21 ARG H H 1 8.007 0.016 . 1 . . . 21 R H . 16149 1 231 . 1 1 21 21 ARG HA H 1 3.974 0.001 . 1 . . . 21 R HA . 16149 1 232 . 1 1 21 21 ARG HB2 H 1 1.908 0.002 . 2 . . . 21 R HB2 . 16149 1 233 . 1 1 21 21 ARG HB3 H 1 1.940 0.011 . 2 . . . 21 R HB3 . 16149 1 234 . 1 1 21 21 ARG HD2 H 1 3.222 0.000 . 2 . . . 21 R QD . 16149 1 235 . 1 1 21 21 ARG HD3 H 1 3.222 0.000 . 2 . . . 21 R QD . 16149 1 236 . 1 1 21 21 ARG HG2 H 1 1.609 0.014 . 2 . . . 21 R QG . 16149 1 237 . 1 1 21 21 ARG HG3 H 1 1.609 0.014 . 2 . . . 21 R QG . 16149 1 238 . 1 1 21 21 ARG CA C 13 59.705 0.000 . 1 . . . 21 R CA . 16149 1 239 . 1 1 21 21 ARG CB C 13 30.141 0.089 . 1 . . . 21 R CB . 16149 1 240 . 1 1 21 21 ARG CG C 13 28.086 0.000 . 1 . . . 21 R CG . 16149 1 241 . 1 1 22 22 ALA H H 1 7.930 0.003 . 1 . . . 22 A H . 16149 1 242 . 1 1 22 22 ALA HA H 1 4.201 0.006 . 1 . . . 22 A HA . 16149 1 243 . 1 1 22 22 ALA HB1 H 1 1.605 0.008 . 1 . . . 22 A QB . 16149 1 244 . 1 1 22 22 ALA HB2 H 1 1.605 0.008 . 1 . . . 22 A QB . 16149 1 245 . 1 1 22 22 ALA HB3 H 1 1.605 0.008 . 1 . . . 22 A QB . 16149 1 246 . 1 1 22 22 ALA C C 13 180.595 0.006 . 1 . . . 22 A C . 16149 1 247 . 1 1 22 22 ALA CA C 13 55.046 0.046 . 1 . . . 22 A CA . 16149 1 248 . 1 1 22 22 ALA CB C 13 17.756 0.000 . 1 . . . 22 A CB . 16149 1 249 . 1 1 22 22 ALA N N 15 122.985 0.000 . 1 . . . 22 A N . 16149 1 250 . 1 1 23 23 VAL H H 1 8.512 0.002 . 1 . . . 23 V H . 16149 1 251 . 1 1 23 23 VAL HA H 1 3.778 0.001 . 1 . . . 23 V HA . 16149 1 252 . 1 1 23 23 VAL HB H 1 2.184 0.001 . 1 . . . 23 V HB . 16149 1 253 . 1 1 23 23 VAL HG11 H 1 1.075 0.001 . 1 . . . 23 V QG1 . 16149 1 254 . 1 1 23 23 VAL HG12 H 1 1.075 0.001 . 1 . . . 23 V QG1 . 16149 1 255 . 1 1 23 23 VAL HG13 H 1 1.075 0.001 . 1 . . . 23 V QG1 . 16149 1 256 . 1 1 23 23 VAL HG21 H 1 0.970 0.002 . 1 . . . 23 V QG2 . 16149 1 257 . 1 1 23 23 VAL HG22 H 1 0.970 0.002 . 1 . . . 23 V QG2 . 16149 1 258 . 1 1 23 23 VAL HG23 H 1 0.970 0.002 . 1 . . . 23 V QG2 . 16149 1 259 . 1 1 23 23 VAL CA C 13 66.053 0.000 . 1 . . . 23 V CA . 16149 1 260 . 1 1 23 23 VAL CB C 13 32.037 0.000 . 1 . . . 23 V CB . 16149 1 261 . 1 1 23 23 VAL CG1 C 13 21.570 0.000 . 2 . . . 23 V CG1 . 16149 1 262 . 1 1 23 23 VAL CG2 C 13 20.498 0.000 . 2 . . . 23 V CG2 . 16149 1 263 . 1 1 23 23 VAL N N 15 119.108 0.000 . 1 . . . 23 V N . 16149 1 264 . 1 1 24 24 LEU H H 1 8.480 0.005 . 1 . . . 24 L H . 16149 1 265 . 1 1 24 24 LEU HA H 1 4.235 0.005 . 1 . . . 24 L HA . 16149 1 266 . 1 1 24 24 LEU HB2 H 1 1.574 0.004 . 2 . . . 24 L HB2 . 16149 1 267 . 1 1 24 24 LEU HB3 H 1 1.902 0.008 . 2 . . . 24 L HB3 . 16149 1 268 . 1 1 24 24 LEU HD11 H 1 0.917 0.005 . 1 . . . 24 L QQD . 16149 1 269 . 1 1 24 24 LEU HD12 H 1 0.917 0.005 . 1 . . . 24 L QQD . 16149 1 270 . 1 1 24 24 LEU HD13 H 1 0.917 0.005 . 1 . . . 24 L QQD . 16149 1 271 . 1 1 24 24 LEU HD21 H 1 0.917 0.005 . 1 . . . 24 L QQD . 16149 1 272 . 1 1 24 24 LEU HD22 H 1 0.917 0.005 . 1 . . . 24 L QQD . 16149 1 273 . 1 1 24 24 LEU HD23 H 1 0.917 0.005 . 1 . . . 24 L QQD . 16149 1 274 . 1 1 24 24 LEU HG H 1 1.834 0.000 . 1 . . . 24 L HG . 16149 1 275 . 1 1 24 24 LEU CA C 13 57.204 0.000 . 1 . . . 24 L CA . 16149 1 276 . 1 1 24 24 LEU CB C 13 41.761 0.007 . 1 . . . 24 L CB . 16149 1 277 . 1 1 24 24 LEU CD1 C 13 24.471 0.000 . 2 . . . 24 L CD1 . 16149 1 278 . 1 1 24 24 LEU CG C 13 26.992 0.000 . 1 . . . 24 L CG . 16149 1 279 . 1 1 24 24 LEU N N 15 120.029 0.000 . 1 . . . 24 L N . 16149 1 280 . 1 1 25 25 GLY H H 1 8.146 0.006 . 1 . . . 25 G H . 16149 1 281 . 1 1 25 25 GLY HA2 H 1 3.965 0.012 . 2 . . . 25 G HA2 . 16149 1 282 . 1 1 25 25 GLY HA3 H 1 4.027 0.006 . 2 . . . 25 G HA3 . 16149 1 283 . 1 1 25 25 GLY CA C 13 46.078 0.045 . 1 . . . 25 G CA . 16149 1 284 . 1 1 25 25 GLY N N 15 106.295 0.000 . 1 . . . 25 G N . 16149 1 285 . 1 1 26 26 GLY H H 1 7.995 0.003 . 1 . . . 26 G H . 16149 1 286 . 1 1 26 26 GLY HA2 H 1 3.891 0.000 . 2 . . . 26 G QA . 16149 1 287 . 1 1 26 26 GLY HA3 H 1 3.891 0.000 . 2 . . . 26 G QA . 16149 1 288 . 1 1 26 26 GLY N N 15 106.665 0.000 . 1 . . . 26 G N . 16149 1 289 . 1 1 27 27 SER H H 1 8.068 0.013 . 1 . . . 27 S H . 16149 1 290 . 1 1 27 27 SER HA H 1 4.415 0.003 . 1 . . . 27 S HA . 16149 1 291 . 1 1 27 27 SER HB2 H 1 3.997 0.006 . 2 . . . 27 S HB2 . 16149 1 292 . 1 1 27 27 SER HB3 H 1 4.031 0.001 . 2 . . . 27 S HB3 . 16149 1 293 . 1 1 27 27 SER CB C 13 63.608 0.003 . 1 . . . 27 S CB . 16149 1 294 . 1 1 27 27 SER N N 15 115.282 0.000 . 1 . . . 27 S N . 16149 1 295 . 1 1 28 28 ARG H H 1 7.987 0.005 . 1 . . . 28 R H . 16149 1 296 . 1 1 28 28 ARG HA H 1 4.353 0.006 . 1 . . . 28 R HA . 16149 1 297 . 1 1 28 28 ARG HB2 H 1 1.811 0.001 . 2 . . . 28 R HB2 . 16149 1 298 . 1 1 28 28 ARG HB3 H 1 1.925 0.014 . 2 . . . 28 R HB3 . 16149 1 299 . 1 1 28 28 ARG HD2 H 1 3.239 0.002 . 2 . . . 28 R QD . 16149 1 300 . 1 1 28 28 ARG HD3 H 1 3.239 0.002 . 2 . . . 28 R QD . 16149 1 301 . 1 1 28 28 ARG HE H 1 7.231 0.000 . 1 . . . 28 R HE . 16149 1 302 . 1 1 28 28 ARG HG2 H 1 1.708 0.011 . 2 . . . 28 R QG . 16149 1 303 . 1 1 28 28 ARG HG3 H 1 1.708 0.011 . 2 . . . 28 R QG . 16149 1 304 . 1 1 28 28 ARG CA C 13 56.445 0.000 . 1 . . . 28 R CA . 16149 1 305 . 1 1 28 28 ARG CD C 13 43.309 0.000 . 1 . . . 28 R CD . 16149 1 306 . 1 1 28 28 ARG CG C 13 27.080 0.000 . 1 . . . 28 R CG . 16149 1 307 . 1 1 28 28 ARG N N 15 120.986 0.000 . 1 . . . 28 R N . 16149 1 308 . 1 1 29 29 ASP H H 1 8.095 0.002 . 1 . . . 29 D H . 16149 1 309 . 1 1 29 29 ASP HA H 1 4.727 0.001 . 1 . . . 29 D HA . 16149 1 310 . 1 1 29 29 ASP HB2 H 1 2.942 0.012 . 2 . . . 29 D HB2 . 16149 1 311 . 1 1 29 29 ASP HB3 H 1 2.825 0.003 . 2 . . . 29 D HB3 . 16149 1 312 . 1 1 29 29 ASP C C 13 174.757 0.070 . 1 . . . 29 D C . 16149 1 313 . 1 1 29 29 ASP CB C 13 37.688 0.020 . 1 . . . 29 D CB . 16149 1 314 . 1 1 29 29 ASP CG C 13 176.525 0.048 . 1 . . . 29 D CG . 16149 1 315 . 1 1 30 30 TYR H H 1 7.885 0.005 . 1 . . . 30 Y H . 16149 1 316 . 1 1 30 30 TYR HA H 1 4.554 0.003 . 1 . . . 30 Y HA . 16149 1 317 . 1 1 30 30 TYR HB2 H 1 3.012 0.007 . 2 . . . 30 Y HB2 . 16149 1 318 . 1 1 30 30 TYR HB3 H 1 3.151 0.010 . 2 . . . 30 Y HB3 . 16149 1 319 . 1 1 30 30 TYR HD1 H 1 7.154 0.004 . 3 . . . 30 Y QD . 16149 1 320 . 1 1 30 30 TYR HD2 H 1 7.154 0.004 . 3 . . . 30 Y QD . 16149 1 321 . 1 1 30 30 TYR HE1 H 1 6.866 0.018 . 3 . . . 30 Y QE . 16149 1 322 . 1 1 30 30 TYR HE2 H 1 6.866 0.018 . 3 . . . 30 Y QE . 16149 1 323 . 1 1 30 30 TYR C C 13 175.274 0.000 . 1 . . . 30 Y C . 16149 1 324 . 1 1 30 30 TYR CA C 13 58.226 0.000 . 1 . . . 30 Y CA . 16149 1 325 . 1 1 30 30 TYR CB C 13 38.355 0.025 . 1 . . . 30 Y CB . 16149 1 326 . 1 1 30 30 TYR CD1 C 13 132.944 0.032 . 3 . . . 30 Y CD1 . 16149 1 327 . 1 1 30 30 TYR CE1 C 13 118.038 0.000 . 3 . . . 30 Y CE1 . 16149 1 328 . 1 1 30 30 TYR CG C 13 130.503 0.018 . 1 . . . 30 Y CG . 16149 1 329 . 1 1 30 30 TYR CZ C 13 157.515 0.000 . 1 . . . 30 Y CZ . 16149 1 330 . 1 1 30 30 TYR N N 15 119.689 0.000 . 1 . . . 30 Y N . 16149 1 331 . 1 1 31 31 ASN H H 1 8.081 0.004 . 1 . . . 31 N H . 16149 1 332 . 1 1 31 31 ASN HA H 1 4.739 0.003 . 1 . . . 31 N HA . 16149 1 333 . 1 1 31 31 ASN HB2 H 1 2.762 0.010 . 2 . . . 31 N QB . 16149 1 334 . 1 1 31 31 ASN HB3 H 1 2.762 0.010 . 2 . . . 31 N QB . 16149 1 335 . 1 1 31 31 ASN HD21 H 1 7.453 0.006 . 2 . . . 31 N HD21 . 16149 1 336 . 1 1 31 31 ASN HD22 H 1 6.742 0.000 . 2 . . . 31 N HD22 . 16149 1 337 . 1 1 31 31 ASN C C 13 174.469 0.042 . 1 . . . 31 N C . 16149 1 338 . 1 1 31 31 ASN CA C 13 53.266 0.000 . 1 . . . 31 N CA . 16149 1 339 . 1 1 31 31 ASN CB C 13 38.838 0.007 . 1 . . . 31 N CB . 16149 1 340 . 1 1 31 31 ASN CG C 13 177.204 0.000 . 1 . . . 31 N CG . 16149 1 341 . 1 1 31 31 ASN N N 15 118.821 0.000 . 1 . . . 31 N N . 16149 1 342 . 1 1 31 31 ASN ND2 N 15 111.193 0.013 . 1 . . . 31 N ND2 . 16149 1 343 . 1 1 32 32 LYS H H 1 7.920 0.004 . 1 . . . 32 K H . 16149 1 344 . 1 1 32 32 LYS HA H 1 4.420 0.006 . 1 . . . 32 K HA . 16149 1 345 . 1 1 32 32 LYS HB2 H 1 1.833 0.008 . 2 . . . 32 K HB2 . 16149 1 346 . 1 1 32 32 LYS HB3 H 1 1.982 0.005 . 2 . . . 32 K HB3 . 16149 1 347 . 1 1 32 32 LYS HD2 H 1 1.750 0.009 . 2 . . . 32 K QD . 16149 1 348 . 1 1 32 32 LYS HD3 H 1 1.750 0.009 . 2 . . . 32 K QD . 16149 1 349 . 1 1 32 32 LYS HE2 H 1 3.050 0.000 . 2 . . . 32 K QE . 16149 1 350 . 1 1 32 32 LYS HE3 H 1 3.050 0.000 . 2 . . . 32 K QE . 16149 1 351 . 1 1 32 32 LYS HG2 H 1 1.506 0.009 . 2 . . . 32 K QG . 16149 1 352 . 1 1 32 32 LYS HG3 H 1 1.506 0.009 . 2 . . . 32 K QG . 16149 1 353 . 1 1 32 32 LYS C C 13 174.690 0.000 . 1 . . . 32 K C . 16149 1 354 . 1 1 32 32 LYS CA C 13 55.216 0.028 . 1 . . . 32 K CA . 16149 1 355 . 1 1 32 32 LYS CB C 13 32.754 0.001 . 1 . . . 32 K CB . 16149 1 356 . 1 1 32 32 LYS CD C 13 28.945 0.000 . 1 . . . 32 K CD . 16149 1 357 . 1 1 32 32 LYS CE C 13 42.258 0.000 . 1 . . . 32 K CE . 16149 1 358 . 1 1 32 32 LYS CG C 13 24.609 0.000 . 1 . . . 32 K CG . 16149 1 359 . 1 1 32 32 LYS N N 15 120.474 0.000 . 1 . . . 32 K N . 16149 1 stop_ save_