data_25916 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25916 _Entry.Title ; Novel antimicrobial peptide PaDBS1R1 designed from the ribosomal protein L39E from Pyrobaculum aerophilum using bioinformatics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-03 _Entry.Accession_date 2015-12-03 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Active against gram-positive and negative bacteria' _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 Luz Irazazabal . S.F. . . 25916 2 William Porto . F. . . 25916 3 Eliane Alves . S.F. . . 25916 4 Carolina Matos . O. . . 25916 5 Robert Hancock . E.W. . . 25916 6 Evan Haney . . . . 25916 7 Suzana Ribeiro . M. . . 25916 8 Luciano Liao . M. . . 25916 9 Ali Ladram . S.F. . . 25916 10 Octavio Franco . L. . . 25916 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' . 25916 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PaDBS1R1 . 25916 peptide . 25916 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25916 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 25916 '15N chemical shifts' 18 25916 '1H chemical shifts' 135 25916 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-12-01 . original BMRB . 25916 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25916 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Novel antimicrobial peptide PaDBS1R1 designed from the ribosomal protein L39E from Pyrobaculum aerophilum using bioinformatics ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eliane Alves . S.F. . . 25916 1 2 Carolina Matos . O. . . 25916 1 3 Luciano Liao . M. . . 25916 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25916 _Assembly.ID 1 _Assembly.Name PaDBS1R1 _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 . . . 25916 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25916 _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 ; PKILNKILGKILRLAAAFK ; _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 19 _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 2112.733 _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 PRO . 25916 1 2 2 LYS . 25916 1 3 3 ILE . 25916 1 4 4 LEU . 25916 1 5 5 ASN . 25916 1 6 6 LYS . 25916 1 7 7 ILE . 25916 1 8 8 LEU . 25916 1 9 9 GLY . 25916 1 10 10 LYS . 25916 1 11 11 ILE . 25916 1 12 12 LEU . 25916 1 13 13 ARG . 25916 1 14 14 LEU . 25916 1 15 15 ALA . 25916 1 16 16 ALA . 25916 1 17 17 ALA . 25916 1 18 18 PHE . 25916 1 19 19 LYS . 25916 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 . PRO 1 1 25916 1 . LYS 2 2 25916 1 . ILE 3 3 25916 1 . LEU 4 4 25916 1 . ASN 5 5 25916 1 . LYS 6 6 25916 1 . ILE 7 7 25916 1 . LEU 8 8 25916 1 . GLY 9 9 25916 1 . LYS 10 10 25916 1 . ILE 11 11 25916 1 . LEU 12 12 25916 1 . ARG 13 13 25916 1 . LEU 14 14 25916 1 . ALA 15 15 25916 1 . ALA 16 16 25916 1 . ALA 17 17 25916 1 . PHE 18 18 25916 1 . LYS 19 19 25916 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 25916 _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 . . 'not applicable' . Synthetic . . . . . . . . . . . . . . . . . . . . 25916 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 25916 _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 . 'obtained from a vendor' . . . . . . . . . . . . . . . . 25916 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25916 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TSP 'natural abundance' . . . . . . 5 . . % . . . . 25916 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25916 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25916 1 4 SDS 'natural abundance' . . . . . . 100 . . mM . . . . 25916 1 5 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 25916 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 25916 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'temperature controller setting: 298 K.' 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 25916 1 pressure 1 . atm 25916 1 temperature 298 . K 25916 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25916 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.28 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25916 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25916 1 'structure solution' 25916 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25916 _Software.ID 2 _Software.Name NMRDraw _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' . . 25916 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25916 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25916 _Software.ID 3 _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' . . 25916 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25916 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25916 _Software.ID 4 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25916 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25916 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25916 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25916 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25916 5 'geometry optimization' 25916 5 stop_ save_ save_QUEEN _Software.Sf_category software _Software.Sf_framecode QUEEN _Software.Entry_ID 25916 _Software.ID 6 _Software.Name QUEEN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . 25916 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25916 6 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 25916 _Software.ID 7 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 25916 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25916 7 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25916 _Software.ID 8 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25916 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25916 8 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 25916 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25916 _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 . 500 . . . 25916 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 25916 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25916 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25916 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25916 1 4 '2D 1H-15N sfHMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25916 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 25916 _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 DSS 'methyl protons' . . . . ppm 0 internal direct . . . . . . 25916 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 25916 1 N 15 formamide 'methyl protons' . . . . ppm 0 external indirect . . . . . . 25916 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 25916 _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 '2H isotope effect for all 1H.' _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' . . . 25916 1 2 '2D 1H-1H NOESY' . . . 25916 1 3 '2D 1H-13C HSQC' . . . 25916 1 4 '2D 1H-15N sfHMQC' . . . 25916 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 PRO HA H 1 4.5140 0.0000 . 1 . . . . 1 PRO HA . 25916 1 2 . 1 1 1 1 PRO HB2 H 1 2.0840 0.0000 . 2 . . . . 1 PRO HB2 . 25916 1 3 . 1 1 1 1 PRO HG2 H 1 2.1020 0.0000 . 2 . . . . 1 PRO HG2 . 25916 1 4 . 1 1 1 1 PRO HD2 H 1 2.5550 0.0000 . 1 . . . . 1 PRO HD2 . 25916 1 5 . 1 1 1 1 PRO CA C 13 58.9110 0.0000 . 1 . . . . 1 PRO CA . 25916 1 6 . 1 1 1 1 PRO CB C 13 31.4470 0.0000 . 1 . . . . 1 PRO CB . 25916 1 7 . 1 1 1 1 PRO CG C 13 26.5660 0.0000 . 1 . . . . 1 PRO CG . 25916 1 8 . 1 1 1 1 PRO CD C 13 49.4190 0.0000 . 1 . . . . 1 PRO CD . 25916 1 9 . 1 1 2 2 LYS H H 1 7.4410 0.0000 . 1 . . . . 2 LYS H . 25916 1 10 . 1 1 2 2 LYS HA H 1 4.3300 0.0000 . 1 . . . . 2 LYS HA . 25916 1 11 . 1 1 2 2 LYS HB2 H 1 1.9010 0.0000 . 2 . . . . 2 LYS HB2 . 25916 1 12 . 1 1 2 2 LYS HG2 H 1 1.4430 0.0000 . 2 . . . . 2 LYS HG2 . 25916 1 13 . 1 1 2 2 LYS HD2 H 1 1.7350 0.0000 . 2 . . . . 2 LYS HD2 . 25916 1 14 . 1 1 2 2 LYS HE2 H 1 3.0090 0.0000 . 2 . . . . 2 LYS HE2 . 25916 1 15 . 1 1 2 2 LYS CA C 13 57.0840 0.0000 . 1 . . . . 2 LYS CA . 25916 1 16 . 1 1 2 2 LYS CB C 13 32.2340 0.0000 . 1 . . . . 2 LYS CB . 25916 1 17 . 1 1 2 2 LYS CG C 13 24.9750 0.0000 . 1 . . . . 2 LYS CG . 25916 1 18 . 1 1 2 2 LYS CD C 13 30.1270 0.0000 . 1 . . . . 2 LYS CD . 25916 1 19 . 1 1 2 2 LYS CE C 13 42.2830 0.0000 . 1 . . . . 2 LYS CE . 25916 1 20 . 1 1 2 2 LYS N N 15 119.6820 0.0000 . 1 . . . . 2 LYS N . 25916 1 21 . 1 1 3 3 ILE H H 1 8.4240 0.0000 . 1 . . . . 3 ILE H . 25916 1 22 . 1 1 3 3 ILE HA H 1 3.8410 0.0000 . 1 . . . . 3 ILE HA . 25916 1 23 . 1 1 3 3 ILE HB H 1 2.1200 0.0000 . 1 . . . . 3 ILE HB . 25916 1 24 . 1 1 3 3 ILE HG12 H 1 1.2500 0.0000 . 2 . . . . 3 ILE HG12 . 25916 1 25 . 1 1 3 3 ILE HG21 H 1 0.8990 0.0000 . 1 . . . . 3 ILE HG21 . 25916 1 26 . 1 1 3 3 ILE HG22 H 1 0.8990 0.0000 . 1 . . . . 3 ILE HG21 . 25916 1 27 . 1 1 3 3 ILE HG23 H 1 0.8990 0.0000 . 1 . . . . 3 ILE HG21 . 25916 1 28 . 1 1 3 3 ILE HD11 H 1 0.9480 0.0000 . 1 . . . . 3 ILE HD11 . 25916 1 29 . 1 1 3 3 ILE HD12 H 1 0.9480 0.0000 . 1 . . . . 3 ILE HD11 . 25916 1 30 . 1 1 3 3 ILE HD13 H 1 0.9480 0.0000 . 1 . . . . 3 ILE HD11 . 25916 1 31 . 1 1 3 3 ILE CA C 13 57.9480 0.0000 . 1 . . . . 3 ILE CA . 25916 1 32 . 1 1 3 3 ILE CB C 13 37.4700 0.0000 . 1 . . . . 3 ILE CB . 25916 1 33 . 1 1 3 3 ILE CG1 C 13 26.7160 0.0000 . 1 . . . . 3 ILE CG1 . 25916 1 34 . 1 1 3 3 ILE CD1 C 13 13.2160 0.0000 . 1 . . . . 3 ILE CD1 . 25916 1 35 . 1 1 3 3 ILE N N 15 119.9420 0.0000 . 1 . . . . 3 ILE N . 25916 1 36 . 1 1 4 4 LEU H H 1 8.0110 0.0000 . 1 . . . . 4 LEU H . 25916 1 37 . 1 1 4 4 LEU HA H 1 4.0060 0.0000 . 1 . . . . 4 LEU HA . 25916 1 38 . 1 1 4 4 LEU HB2 H 1 1.7590 0.0000 . 2 . . . . 4 LEU HB2 . 25916 1 39 . 1 1 4 4 LEU HG H 1 1.5930 0.0000 . 1 . . . . 4 LEU HG . 25916 1 40 . 1 1 4 4 LEU HD11 H 1 0.9500 0.0000 . 2 . . . . 4 LEU HD11 . 25916 1 41 . 1 1 4 4 LEU HD12 H 1 0.9500 0.0000 . 2 . . . . 4 LEU HD11 . 25916 1 42 . 1 1 4 4 LEU HD13 H 1 0.9500 0.0000 . 2 . . . . 4 LEU HD11 . 25916 1 43 . 1 1 4 4 LEU HD21 H 1 0.8900 0.0000 . 2 . . . . 4 LEU HD21 . 25916 1 44 . 1 1 4 4 LEU HD22 H 1 0.8900 0.0000 . 2 . . . . 4 LEU HD21 . 25916 1 45 . 1 1 4 4 LEU HD23 H 1 0.8900 0.0000 . 2 . . . . 4 LEU HD21 . 25916 1 46 . 1 1 4 4 LEU CA C 13 58.3490 0.0000 . 1 . . . . 4 LEU CA . 25916 1 47 . 1 1 4 4 LEU CB C 13 41.4970 0.0000 . 1 . . . . 4 LEU CB . 25916 1 48 . 1 1 4 4 LEU CG C 13 26.6110 0.0000 . 1 . . . . 4 LEU CG . 25916 1 49 . 1 1 4 4 LEU CD1 C 13 24.7120 0.0000 . 2 . . . . 4 LEU CD1 . 25916 1 50 . 1 1 4 4 LEU CD2 C 13 24.8430 0.0000 . 2 . . . . 4 LEU CD2 . 25916 1 51 . 1 1 4 4 LEU N N 15 119.8070 0.0000 . 1 . . . . 4 LEU N . 25916 1 52 . 1 1 5 5 ASN H H 1 8.0550 0.0000 . 1 . . . . 5 ASN H . 25916 1 53 . 1 1 5 5 ASN HA H 1 4.3280 0.0000 . 1 . . . . 5 ASN HA . 25916 1 54 . 1 1 5 5 ASN HB2 H 1 2.7300 0.0000 . 2 . . . . 5 ASN HB2 . 25916 1 55 . 1 1 5 5 ASN HD21 H 1 7.5360 0.0000 . 2 . . . . 5 ASN HD21 . 25916 1 56 . 1 1 5 5 ASN HD22 H 1 6.8560 0.0000 . 2 . . . . 5 ASN HD22 . 25916 1 57 . 1 1 5 5 ASN CA C 13 58.5050 0.0000 . 1 . . . . 5 ASN CA . 25916 1 58 . 1 1 5 5 ASN CB C 13 39.0220 0.0000 . 1 . . . . 5 ASN CB . 25916 1 59 . 1 1 5 5 ASN N N 15 119.7460 0.0000 . 1 . . . . 5 ASN N . 25916 1 60 . 1 1 5 5 ASN ND2 N 15 111.6070 0.0000 . 1 . . . . 5 ASN ND2 . 25916 1 61 . 1 1 6 6 LYS H H 1 7.8130 0.0000 . 1 . . . . 6 LYS H . 25916 1 62 . 1 1 6 6 LYS HA H 1 4.1480 0.0000 . 1 . . . . 6 LYS HA . 25916 1 63 . 1 1 6 6 LYS HB2 H 1 2.0710 0.0000 . 2 . . . . 6 LYS HB2 . 25916 1 64 . 1 1 6 6 LYS HG2 H 1 1.6450 0.0000 . 2 . . . . 6 LYS HG2 . 25916 1 65 . 1 1 6 6 LYS HD2 H 1 1.5090 0.0000 . 2 . . . . 6 LYS HD2 . 25916 1 66 . 1 1 6 6 LYS HE2 H 1 3.0000 0.0000 . 2 . . . . 6 LYS HE2 . 25916 1 67 . 1 1 6 6 LYS CA C 13 59.3090 0.0000 . 1 . . . . 6 LYS CA . 25916 1 68 . 1 1 6 6 LYS CB C 13 32.0910 0.0000 . 1 . . . . 6 LYS CB . 25916 1 69 . 1 1 6 6 LYS CG C 13 25.1070 0.0000 . 1 . . . . 6 LYS CG . 25916 1 70 . 1 1 6 6 LYS CD C 13 31.5000 0.0000 . 1 . . . . 6 LYS CD . 25916 1 71 . 1 1 6 6 LYS CE C 13 42.2830 0.0000 . 1 . . . . 6 LYS CE . 25916 1 72 . 1 1 6 6 LYS N N 15 119.8580 0.0000 . 1 . . . . 6 LYS N . 25916 1 73 . 1 1 7 7 ILE H H 1 8.0940 0.0000 . 1 . . . . 7 ILE H . 25916 1 74 . 1 1 7 7 ILE HA H 1 3.7350 0.0000 . 1 . . . . 7 ILE HA . 25916 1 75 . 1 1 7 7 ILE HB H 1 2.0100 0.0000 . 1 . . . . 7 ILE HB . 25916 1 76 . 1 1 7 7 ILE HG12 H 1 1.8600 0.0000 . 1 . . . . 7 ILE HG12 . 25916 1 77 . 1 1 7 7 ILE HG21 H 1 0.8560 0.0000 . 1 . . . . 7 ILE HG21 . 25916 1 78 . 1 1 7 7 ILE HG22 H 1 0.8560 0.0000 . 1 . . . . 7 ILE HG21 . 25916 1 79 . 1 1 7 7 ILE HG23 H 1 0.8560 0.0000 . 1 . . . . 7 ILE HG21 . 25916 1 80 . 1 1 7 7 ILE HD11 H 1 0.8980 0.0000 . 1 . . . . 7 ILE HD11 . 25916 1 81 . 1 1 7 7 ILE HD12 H 1 0.8980 0.0000 . 1 . . . . 7 ILE HD11 . 25916 1 82 . 1 1 7 7 ILE HD13 H 1 0.8980 0.0000 . 1 . . . . 7 ILE HD11 . 25916 1 83 . 1 1 7 7 ILE CB C 13 38.2800 0.0000 . 1 . . . . 7 ILE CB . 25916 1 84 . 1 1 7 7 ILE CG1 C 13 26.7690 0.0000 . 1 . . . . 7 ILE CG1 . 25916 1 85 . 1 1 7 7 ILE CG2 C 13 17.7990 0.0000 . 1 . . . . 7 ILE CG2 . 25916 1 86 . 1 1 7 7 ILE CD1 C 13 14.0900 0.0000 . 1 . . . . 7 ILE CD1 . 25916 1 87 . 1 1 7 7 ILE N N 15 119.5950 0.0000 . 1 . . . . 7 ILE N . 25916 1 88 . 1 1 8 8 LEU H H 1 8.5600 0.0000 . 1 . . . . 8 LEU H . 25916 1 89 . 1 1 8 8 LEU HA H 1 4.0290 0.0000 . 1 . . . . 8 LEU HA . 25916 1 90 . 1 1 8 8 LEU HB2 H 1 1.7500 0.0000 . 2 . . . . 8 LEU HB2 . 25916 1 91 . 1 1 8 8 LEU HG H 1 1.7100 0.0000 . 1 . . . . 8 LEU HG . 25916 1 92 . 1 1 8 8 LEU HD11 H 1 0.9700 0.0000 . 2 . . . . 8 LEU HD11 . 25916 1 93 . 1 1 8 8 LEU HD12 H 1 0.9700 0.0000 . 2 . . . . 8 LEU HD11 . 25916 1 94 . 1 1 8 8 LEU HD13 H 1 0.9700 0.0000 . 2 . . . . 8 LEU HD11 . 25916 1 95 . 1 1 8 8 LEU HD21 H 1 0.9200 0.0000 . 2 . . . . 8 LEU HD21 . 25916 1 96 . 1 1 8 8 LEU HD22 H 1 0.9200 0.0000 . 2 . . . . 8 LEU HD21 . 25916 1 97 . 1 1 8 8 LEU HD23 H 1 0.9200 0.0000 . 2 . . . . 8 LEU HD21 . 25916 1 98 . 1 1 8 8 LEU CA C 13 58.2600 0.0000 . 1 . . . . 8 LEU CA . 25916 1 99 . 1 1 8 8 LEU CB C 13 41.5710 0.0000 . 1 . . . . 8 LEU CB . 25916 1 100 . 1 1 8 8 LEU CG C 13 27.0470 0.0000 . 1 . . . . 8 LEU CG . 25916 1 101 . 1 1 8 8 LEU CD1 C 13 24.9320 0.0000 . 2 . . . . 8 LEU CD1 . 25916 1 102 . 1 1 8 8 LEU CD2 C 13 24.2140 0.0000 . 2 . . . . 8 LEU CD2 . 25916 1 103 . 1 1 8 8 LEU N N 15 119.9700 0.0000 . 1 . . . . 8 LEU N . 25916 1 104 . 1 1 9 9 GLY H H 1 8.0960 0.0000 . 1 . . . . 9 GLY H . 25916 1 105 . 1 1 9 9 GLY HA2 H 1 3.9500 0.0000 . 2 . . . . 9 GLY HA2 . 25916 1 106 . 1 1 9 9 GLY CA C 13 49.0700 0.0000 . 1 . . . . 9 GLY CA . 25916 1 107 . 1 1 10 10 LYS H H 1 7.5700 0.0000 . 1 . . . . 10 LYS H . 25916 1 108 . 1 1 10 10 LYS HA H 1 4.1990 0.0000 . 1 . . . . 10 LYS HA . 25916 1 109 . 1 1 10 10 LYS HB2 H 1 2.0890 0.0000 . 2 . . . . 10 LYS HB2 . 25916 1 110 . 1 1 10 10 LYS HG2 H 1 1.5110 0.0000 . 2 . . . . 10 LYS HG2 . 25916 1 111 . 1 1 10 10 LYS HE2 H 1 3.0040 0.0000 . 2 . . . . 10 LYS HE2 . 25916 1 112 . 1 1 10 10 LYS CA C 13 58.5910 0.0000 . 1 . . . . 10 LYS CA . 25916 1 113 . 1 1 10 10 LYS CB C 13 32.0900 0.0000 . 1 . . . . 10 LYS CB . 25916 1 114 . 1 1 10 10 LYS CG C 13 25.0230 0.0000 . 1 . . . . 10 LYS CG . 25916 1 115 . 1 1 10 10 LYS CE C 13 42.2830 0.0000 . 1 . . . . 10 LYS CE . 25916 1 116 . 1 1 10 10 LYS N N 15 121.0520 0.0000 . 1 . . . . 10 LYS N . 25916 1 117 . 1 1 11 11 ILE H H 1 8.1290 0.0000 . 1 . . . . 11 ILE H . 25916 1 118 . 1 1 11 11 ILE HA H 1 3.7040 0.0000 . 1 . . . . 11 ILE HA . 25916 1 119 . 1 1 11 11 ILE HB H 1 2.1050 0.0000 . 1 . . . . 11 ILE HB . 25916 1 120 . 1 1 11 11 ILE HG12 H 1 1.1440 0.0000 . 1 . . . . 11 ILE HG12 . 25916 1 121 . 1 1 11 11 ILE HG21 H 1 0.8290 0.0000 . 1 . . . . 11 ILE HG21 . 25916 1 122 . 1 1 11 11 ILE HG22 H 1 0.8290 0.0000 . 1 . . . . 11 ILE HG21 . 25916 1 123 . 1 1 11 11 ILE HG23 H 1 0.8290 0.0000 . 1 . . . . 11 ILE HG21 . 25916 1 124 . 1 1 11 11 ILE HD11 H 1 0.9170 0.0000 . 1 . . . . 11 ILE HD11 . 25916 1 125 . 1 1 11 11 ILE HD12 H 1 0.9170 0.0000 . 1 . . . . 11 ILE HD11 . 25916 1 126 . 1 1 11 11 ILE HD13 H 1 0.9170 0.0000 . 1 . . . . 11 ILE HD11 . 25916 1 127 . 1 1 11 11 ILE CB C 13 37.4860 0.0000 . 1 . . . . 11 ILE CB . 25916 1 128 . 1 1 11 11 ILE CG1 C 13 31.6600 0.0000 . 1 . . . . 11 ILE CG1 . 25916 1 129 . 1 1 11 11 ILE CG2 C 13 17.7440 0.0000 . 1 . . . . 11 ILE CG2 . 25916 1 130 . 1 1 11 11 ILE CD1 C 13 13.6990 0.0000 . 1 . . . . 11 ILE CD1 . 25916 1 131 . 1 1 11 11 ILE N N 15 119.5760 0.0000 . 1 . . . . 11 ILE N . 25916 1 132 . 1 1 12 12 LEU H H 1 8.5100 0.0000 . 1 . . . . 12 LEU H . 25916 1 133 . 1 1 12 12 LEU HA H 1 4.0620 0.0000 . 1 . . . . 12 LEU HA . 25916 1 134 . 1 1 12 12 LEU HB2 H 1 1.8800 0.0000 . 2 . . . . 12 LEU HB2 . 25916 1 135 . 1 1 12 12 LEU HG H 1 1.5100 0.0000 . 1 . . . . 12 LEU HG . 25916 1 136 . 1 1 12 12 LEU HD11 H 1 0.9100 0.0000 . 2 . . . . 12 LEU HD11 . 25916 1 137 . 1 1 12 12 LEU HD12 H 1 0.9100 0.0000 . 2 . . . . 12 LEU HD11 . 25916 1 138 . 1 1 12 12 LEU HD13 H 1 0.9100 0.0000 . 2 . . . . 12 LEU HD11 . 25916 1 139 . 1 1 12 12 LEU HD21 H 1 0.8900 0.0000 . 2 . . . . 12 LEU HD21 . 25916 1 140 . 1 1 12 12 LEU HD22 H 1 0.8900 0.0000 . 2 . . . . 12 LEU HD21 . 25916 1 141 . 1 1 12 12 LEU HD23 H 1 0.8900 0.0000 . 2 . . . . 12 LEU HD21 . 25916 1 142 . 1 1 12 12 LEU CA C 13 58.5370 0.0000 . 1 . . . . 12 LEU CA . 25916 1 143 . 1 1 12 12 LEU CB C 13 41.5280 0.0000 . 1 . . . . 12 LEU CB . 25916 1 144 . 1 1 12 12 LEU CG C 13 27.3930 0.0000 . 1 . . . . 12 LEU CG . 25916 1 145 . 1 1 12 12 LEU CD1 C 13 24.3000 0.0000 . 2 . . . . 12 LEU CD1 . 25916 1 146 . 1 1 12 12 LEU CD2 C 13 24.2630 0.0000 . 2 . . . . 12 LEU CD2 . 25916 1 147 . 1 1 12 12 LEU N N 15 119.6810 0.0000 . 1 . . . . 12 LEU N . 25916 1 148 . 1 1 13 13 ARG H H 1 7.6810 0.0000 . 1 . . . . 13 ARG H . 25916 1 149 . 1 1 13 13 ARG HA H 1 4.1190 0.0000 . 1 . . . . 13 ARG HA . 25916 1 150 . 1 1 13 13 ARG HB2 H 1 1.9800 0.0000 . 2 . . . . 13 ARG HB2 . 25916 1 151 . 1 1 13 13 ARG HG2 H 1 1.6800 0.0000 . 2 . . . . 13 ARG HG2 . 25916 1 152 . 1 1 13 13 ARG HD2 H 1 3.2350 0.0000 . 2 . . . . 13 ARG HD2 . 25916 1 153 . 1 1 13 13 ARG HE H 1 7.1970 0.0000 . 1 . . . . 13 ARG HE . 25916 1 154 . 1 1 13 13 ARG HH21 H 1 7.2100 0.0000 . 1 . . . . 13 ARG HH21 . 25916 1 155 . 1 1 13 13 ARG HH22 H 1 7.1840 0.0000 . 1 . . . . 13 ARG HH22 . 25916 1 156 . 1 1 13 13 ARG CA C 13 58.0920 0.0000 . 1 . . . . 13 ARG CA . 25916 1 157 . 1 1 13 13 ARG CB C 13 30.5860 0.0000 . 1 . . . . 13 ARG CB . 25916 1 158 . 1 1 13 13 ARG CG C 13 28.8980 0.0000 . 1 . . . . 13 ARG CG . 25916 1 159 . 1 1 13 13 ARG CD C 13 43.6700 0.0000 . 1 . . . . 13 ARG CD . 25916 1 160 . 1 1 13 13 ARG N N 15 119.5110 0.0000 . 1 . . . . 13 ARG N . 25916 1 161 . 1 1 14 14 LEU H H 1 7.9910 0.0000 . 1 . . . . 14 LEU H . 25916 1 162 . 1 1 14 14 LEU HA H 1 4.1850 0.0000 . 1 . . . . 14 LEU HA . 25916 1 163 . 1 1 14 14 LEU HB2 H 1 1.9100 0.0000 . 2 . . . . 14 LEU HB2 . 25916 1 164 . 1 1 14 14 LEU HG H 1 1.7190 0.0000 . 1 . . . . 14 LEU HG . 25916 1 165 . 1 1 14 14 LEU HD11 H 1 0.9710 0.0000 . 2 . . . . 14 LEU HD11 . 25916 1 166 . 1 1 14 14 LEU HD12 H 1 0.9710 0.0000 . 2 . . . . 14 LEU HD11 . 25916 1 167 . 1 1 14 14 LEU HD13 H 1 0.9710 0.0000 . 2 . . . . 14 LEU HD11 . 25916 1 168 . 1 1 14 14 LEU HD21 H 1 0.9140 0.0000 . 2 . . . . 14 LEU HD21 . 25916 1 169 . 1 1 14 14 LEU HD22 H 1 0.9140 0.0000 . 2 . . . . 14 LEU HD21 . 25916 1 170 . 1 1 14 14 LEU HD23 H 1 0.9140 0.0000 . 2 . . . . 14 LEU HD21 . 25916 1 171 . 1 1 14 14 LEU CA C 13 57.9750 0.0000 . 1 . . . . 14 LEU CA . 25916 1 172 . 1 1 14 14 LEU CB C 13 42.2080 0.0000 . 1 . . . . 14 LEU CB . 25916 1 173 . 1 1 14 14 LEU CG C 13 26.2460 0.0000 . 1 . . . . 14 LEU CG . 25916 1 174 . 1 1 14 14 LEU CD1 C 13 25.1620 0.0000 . 2 . . . . 14 LEU CD1 . 25916 1 175 . 1 1 14 14 LEU CD2 C 13 24.8400 0.0000 . 2 . . . . 14 LEU CD2 . 25916 1 176 . 1 1 14 14 LEU N N 15 121.3880 0.0000 . 1 . . . . 14 LEU N . 25916 1 177 . 1 1 15 15 ALA H H 1 8.4650 0.0000 . 1 . . . . 15 ALA H . 25916 1 178 . 1 1 15 15 ALA HA H 1 4.0590 0.0000 . 1 . . . . 15 ALA HA . 25916 1 179 . 1 1 15 15 ALA HB1 H 1 1.4900 0.0000 . 1 . . . . 15 ALA HB1 . 25916 1 180 . 1 1 15 15 ALA HB2 H 1 1.4900 0.0000 . 1 . . . . 15 ALA HB1 . 25916 1 181 . 1 1 15 15 ALA HB3 H 1 1.4900 0.0000 . 1 . . . . 15 ALA HB1 . 25916 1 182 . 1 1 15 15 ALA CA C 13 54.9110 0.0000 . 1 . . . . 15 ALA CA . 25916 1 183 . 1 1 15 15 ALA CB C 13 18.5450 0.0000 . 1 . . . . 15 ALA CB . 25916 1 184 . 1 1 15 15 ALA N N 15 120.2890 0.0000 . 1 . . . . 15 ALA N . 25916 1 185 . 1 1 16 16 ALA H H 1 7.7340 0.0000 . 1 . . . . 16 ALA H . 25916 1 186 . 1 1 16 16 ALA HA H 1 4.1330 0.0000 . 1 . . . . 16 ALA HA . 25916 1 187 . 1 1 16 16 ALA HB1 H 1 1.5180 0.0000 . 1 . . . . 16 ALA HB1 . 25916 1 188 . 1 1 16 16 ALA HB2 H 1 1.5180 0.0000 . 1 . . . . 16 ALA HB1 . 25916 1 189 . 1 1 16 16 ALA HB3 H 1 1.5180 0.0000 . 1 . . . . 16 ALA HB1 . 25916 1 190 . 1 1 16 16 ALA CA C 13 54.2310 0.0000 . 1 . . . . 16 ALA CA . 25916 1 191 . 1 1 16 16 ALA CB C 13 18.6840 0.0000 . 1 . . . . 16 ALA CB . 25916 1 192 . 1 1 16 16 ALA N N 15 117.9630 0.0000 . 1 . . . . 16 ALA N . 25916 1 193 . 1 1 17 17 ALA H H 1 7.6160 0.0000 . 1 . . . . 17 ALA H . 25916 1 194 . 1 1 17 17 ALA HA H 1 4.1960 0.0000 . 1 . . . . 17 ALA HA . 25916 1 195 . 1 1 17 17 ALA HB1 H 1 1.3160 0.0000 . 1 . . . . 17 ALA HB1 . 25916 1 196 . 1 1 17 17 ALA HB2 H 1 1.3160 0.0000 . 1 . . . . 17 ALA HB1 . 25916 1 197 . 1 1 17 17 ALA HB3 H 1 1.3160 0.0000 . 1 . . . . 17 ALA HB1 . 25916 1 198 . 1 1 17 17 ALA CA C 13 53.7010 0.0000 . 1 . . . . 17 ALA CA . 25916 1 199 . 1 1 17 17 ALA CB C 13 18.8200 0.0000 . 1 . . . . 17 ALA CB . 25916 1 200 . 1 1 17 17 ALA N N 15 119.6180 0.0000 . 1 . . . . 17 ALA N . 25916 1 201 . 1 1 18 18 PHE H H 1 7.7100 0.0000 . 1 . . . . 18 PHE H . 25916 1 202 . 1 1 18 18 PHE HA H 1 4.5400 0.0000 . 1 . . . . 18 PHE HA . 25916 1 203 . 1 1 18 18 PHE HB2 H 1 2.9400 0.0000 . 2 . . . . 18 PHE HB2 . 25916 1 204 . 1 1 18 18 PHE HD1 H 1 7.3690 0.0000 . 3 . . . . 18 PHE HD1 . 25916 1 205 . 1 1 18 18 PHE HD2 H 1 7.3690 0.0000 . 3 . . . . 18 PHE HD2 . 25916 1 206 . 1 1 18 18 PHE HE1 H 1 7.2670 0.0000 . 3 . . . . 18 PHE HE1 . 25916 1 207 . 1 1 18 18 PHE HE2 H 1 7.2670 0.0000 . 3 . . . . 18 PHE HE2 . 25916 1 208 . 1 1 18 18 PHE HZ H 1 7.2000 0.0000 . 1 . . . . 18 PHE HZ . 25916 1 209 . 1 1 18 18 PHE CA C 13 58.5100 0.0000 . 1 . . . . 18 PHE CA . 25916 1 210 . 1 1 18 18 PHE CB C 13 37.9210 0.0000 . 1 . . . . 18 PHE CB . 25916 1 211 . 1 1 18 18 PHE CD1 C 13 132.2410 0.0000 . 3 . . . . 18 PHE CD1 . 25916 1 212 . 1 1 18 18 PHE CD2 C 13 132.0570 0.0000 . 3 . . . . 18 PHE CD2 . 25916 1 213 . 1 1 18 18 PHE CE1 C 13 131.1770 0.0000 . 3 . . . . 18 PHE CE1 . 25916 1 214 . 1 1 18 18 PHE CE2 C 13 131.3610 0.0000 . 3 . . . . 18 PHE CE2 . 25916 1 215 . 1 1 18 18 PHE CZ C 13 129.6220 0.0000 . 1 . . . . 18 PHE CZ . 25916 1 216 . 1 1 18 18 PHE N N 15 116.8410 0.0000 . 1 . . . . 18 PHE N . 25916 1 217 . 1 1 19 19 LYS H H 1 7.4470 0.0000 . 1 . . . . 19 LYS H . 25916 1 218 . 1 1 19 19 LYS HA H 1 4.1560 0.0000 . 1 . . . . 19 LYS HA . 25916 1 219 . 1 1 19 19 LYS HB2 H 1 1.8600 0.0000 . 2 . . . . 19 LYS HB2 . 25916 1 220 . 1 1 19 19 LYS HG2 H 1 1.4400 0.0000 . 2 . . . . 19 LYS HG2 . 25916 1 221 . 1 1 19 19 LYS HD2 H 1 1.6940 0.0000 . 2 . . . . 19 LYS HD2 . 25916 1 222 . 1 1 19 19 LYS HE2 H 1 3.0020 0.0000 . 2 . . . . 19 LYS HE2 . 25916 1 223 . 1 1 19 19 LYS CA C 13 59.1890 0.0000 . 1 . . . . 19 LYS CA . 25916 1 224 . 1 1 19 19 LYS CB C 13 33.5440 0.0000 . 1 . . . . 19 LYS CB . 25916 1 225 . 1 1 19 19 LYS CG C 13 24.9190 0.0000 . 1 . . . . 19 LYS CG . 25916 1 226 . 1 1 19 19 LYS CD C 13 28.9510 0.0000 . 1 . . . . 19 LYS CD . 25916 1 227 . 1 1 19 19 LYS CE C 13 42.2830 0.0000 . 1 . . . . 19 LYS CE . 25916 1 228 . 1 1 19 19 LYS N N 15 125.3880 0.0000 . 1 . . . . 19 LYS N . 25916 1 stop_ save_