data_5890 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5890 _Entry.Title ; The NMR-derived Solution Structure of a New Cationic Antimicrobial Peptide from the Skin Secretion of the Anuran Hyla punctata ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-04 _Entry.Accession_date 2003-08-04 _Entry.Last_release_date 2004-02-12 _Entry.Original_release_date 2004-02-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Maura Prates . V. . 5890 2 Wiliam Regis . C.B. . 5890 3 Mauricio Sforca . L. . 5890 4 Jose Leite . R.S.A. . 5890 5 Thelma Pertinhez . A. . 5890 6 Antonio Araujo . L.T. . 5890 7 Alberto Spisni . . . 5890 8 Carlos Bloch . . Jr. 5890 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5890 coupling_constants 1 5890 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 95 5890 'coupling constants' 12 5890 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 . . 2004-02-12 2003-07-30 original author . 5890 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5890 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14715660 _Citation.Full_citation . _Citation.Title ; The NMR-derived Solution Structure of a New Cationic Antimicrobial Peptide from the Skin Secretion of the Anuran Hyla punctata ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 279 _Citation.Journal_issue 13 _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 13018 _Citation.Page_last 13026 _Citation.Year 2004 _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 Maura Prates . V. . 5890 1 2 Wiliam Regis . C.B. . 5890 1 3 Mauricio Sforca . L. . 5890 1 4 Jose Leite . R.S.A. . 5890 1 5 Thelma Pertinhez . A. . 5890 1 6 Antonio Araujo . L.T. . 5890 1 7 Alberto Spisni . . . 5890 1 8 Carlos Bloch . . Jr. 5890 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HSP1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HSP1 _Assembly.Entry_ID 5890 _Assembly.ID 1 _Assembly.Name 'Hylaseptin P1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5890 1 stop_ 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 'HSP1, Hylaseptin' 1 $HSP1 . . yes native . . . . . 5890 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID HSP1 abbreviation 5890 1 'Hylaseptin P1' system 5890 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'antimicrobial peptide' 5890 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HSP1 _Entity.Sf_category entity _Entity.Sf_framecode HSP1 _Entity.Entry_ID 5890 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hylaseptin P1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GILDAIKAIAKAAG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2005-11-24 _Entity.DB_query_revised_last_date 2004-07-01 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HSP1 abbreviation 5890 1 'Hylaseptin P1' common 5890 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 . GLY . 5890 1 2 . ILE . 5890 1 3 . LEU . 5890 1 4 . ASP . 5890 1 5 . ALA . 5890 1 6 . ILE . 5890 1 7 . LYS . 5890 1 8 . ALA . 5890 1 9 . ILE . 5890 1 10 . ALA . 5890 1 11 . LYS . 5890 1 12 . ALA . 5890 1 13 . ALA . 5890 1 14 . GLY . 5890 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5890 1 . ILE 2 2 5890 1 . LEU 3 3 5890 1 . ASP 4 4 5890 1 . ALA 5 5 5890 1 . ILE 6 6 5890 1 . LYS 7 7 5890 1 . ALA 8 8 5890 1 . ILE 9 9 5890 1 . ALA 10 10 5890 1 . LYS 11 11 5890 1 . ALA 12 12 5890 1 . ALA 13 13 5890 1 . GLY 14 14 5890 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 5890 _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 $HSP1 . 280006 organism . 'Hypsiboas punctatus' 'Polka-dot treefrog' . . Eukaryota Metazoa Hypsiboas punctatus . . . . . . . . . . . . . . . . . . 'amphibian skin secretion' . . 5890 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 5890 _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 $HSP1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5890 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HSP1_sample _Sample.Sf_category sample _Sample.Sf_framecode HSP1_sample _Sample.Entry_ID 5890 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Hylaseptin P1' . . . 1 $HSP1 . . . . 3 mM . . . . 5890 1 2 2,2,2-Trifluorethanol . . . . . . . 30 . . % . . . . 5890 1 3 D2O . . . . . . . 5 . . % . . . . 5890 1 4 H2O . . . . . . . 95 . . % . . . . 5890 1 stop_ save_ ####################### # Sample conditions # ####################### save_HSP1_cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode HSP1_cond _Sample_condition_list.Entry_ID 5890 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 0.2 n/a 5890 1 temperature 293 1 K 5890 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 5890 _Software.ID 1 _Software.Name NMRpipe _Software.Version 5.0 _Software.Details ; Delaglio, F., Grzesiek S., Vuister G. W., Zhu G., Pfeifer J. and Bax A. (1995) NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR. 6, 277-293 ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'semi automated assignments' 5890 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5890 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details ; Guntert, P., Mumenthaler, C. and Wuthrich, K. (1997) Torsion Angle Dynamics for NMR Structure Calculation with the New Program Dyana. J. Mol. Biol., 273, 283-298 ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID annealing 5890 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5890 _Software.ID 3 _Software.Name DISCOVER _Software.Version 2000 _Software.Details 'INSIGHT II User Guide Version 95 (1995) Accelrys Inc., San Diego, CA' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'energy minimization' 5890 3 stop_ save_ save_PROCHECK-NMR _Software.Sf_category software _Software.Sf_framecode PROCHECK-NMR _Software.Entry_ID 5890 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version 3.5.4 _Software.Details ; Laskowsky, R.A., Rullmann, J.A., MacArthur, M.W., Kaptein, R., and Thorton, J.M. (1996) AQUA and PROCHECK-NMR: programs for checking the quality of protein structures solved by NMR. J. Biomol. NMR 8, 477-486 ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis of the NMR restraints violations' 5890 4 stop_ save_ save_CNS_solve _Software.Sf_category software _Software.Sf_framecode CNS_solve _Software.Entry_ID 5890 _Software.ID 5 _Software.Name CNSSOLVE _Software.Version 1.1 _Software.Details ; Brunger, A. T., Adams, P. D., Clore, G. M., Delano, W. L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J-S., Kuszewski, J., Nilges, N., Pannu, N. S., Read, R. J., Rice, L.M., Simonson, T. and Warren, G. L. (1998) Crystallography and nmr system (cns): a new software system for macromolecular structure determination. Acta Cryst. D. 54, 905-921 ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis of the NMR restraints violations' 5890 5 stop_ save_ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 5890 _Software.ID 6 _Software.Name NMRview _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'semi automated assignments' 5890 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5890 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5890 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 500 . . . 5890 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 5890 _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 NOESY' . . . . . . . . . . . 1 $HSP1_sample . . . 1 $HSP1_cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5890 1 2 '2D 1H TOCSY' . . . . . . . . . . . 1 $HSP1_sample . . . 1 $HSP1_cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5890 1 3 '2D 1H COSY' . . . . . . . . . . . 1 $HSP1_sample . . . 1 $HSP1_cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5890 1 4 '2D 1H DQF-COSY' . . . . . . . . . . . 1 $HSP1_sample . . . 1 $HSP1_cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5890 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5890 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5890 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5890 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5890 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5890 _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 0.0 internal direct 1.0 . . . . . . . . . 5890 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_HSP1_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode HSP1_CS _Assigned_chem_shift_list.Entry_ID 5890 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $HSP1_cond _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $HSP1_sample . 5890 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.972 0.002 . 2 . . . . . . . . 5890 1 2 . 1 1 2 2 ILE H H 1 8.800 0.002 . 1 . . . . . . . . 5890 1 3 . 1 1 2 2 ILE HA H 1 4.080 0.002 . 1 . . . . . . . . 5890 1 4 . 1 1 2 2 ILE HB H 1 1.888 0.002 . 1 . . . . . . . . 5890 1 5 . 1 1 2 2 ILE HG12 H 1 1.584 0.002 . 1 . . . . . . . . 5890 1 6 . 1 1 2 2 ILE HG13 H 1 1.341 0.002 . 1 . . . . . . . . 5890 1 7 . 1 1 2 2 ILE HG21 H 1 1.013 0.002 . 1 . . . . . . . . 5890 1 8 . 1 1 2 2 ILE HG22 H 1 1.013 0.002 . 1 . . . . . . . . 5890 1 9 . 1 1 2 2 ILE HG23 H 1 1.013 0.002 . 1 . . . . . . . . 5890 1 10 . 1 1 2 2 ILE HD11 H 1 0.962 0.002 . 1 . . . . . . . . 5890 1 11 . 1 1 2 2 ILE HD12 H 1 0.962 0.002 . 1 . . . . . . . . 5890 1 12 . 1 1 2 2 ILE HD13 H 1 0.962 0.002 . 1 . . . . . . . . 5890 1 13 . 1 1 3 3 LEU H H 1 8.391 0.002 . 1 . . . . . . . . 5890 1 14 . 1 1 3 3 LEU HA H 1 4.191 0.002 . 1 . . . . . . . . 5890 1 15 . 1 1 3 3 LEU HB2 H 1 1.735 0.002 . 2 . . . . . . . . 5890 1 16 . 1 1 3 3 LEU HB3 H 1 1.595 0.002 . 2 . . . . . . . . 5890 1 17 . 1 1 3 3 LEU HD11 H 1 0.977 0.002 . 2 . . . . . . . . 5890 1 18 . 1 1 3 3 LEU HD12 H 1 0.977 0.002 . 2 . . . . . . . . 5890 1 19 . 1 1 3 3 LEU HD13 H 1 0.977 0.002 . 2 . . . . . . . . 5890 1 20 . 1 1 3 3 LEU HD21 H 1 0.915 0.002 . 2 . . . . . . . . 5890 1 21 . 1 1 3 3 LEU HD22 H 1 0.915 0.002 . 2 . . . . . . . . 5890 1 22 . 1 1 3 3 LEU HD23 H 1 0.915 0.002 . 2 . . . . . . . . 5890 1 23 . 1 1 4 4 ASP H H 1 7.465 0.002 . 1 . . . . . . . . 5890 1 24 . 1 1 4 4 ASP HA H 1 4.338 0.002 . 1 . . . . . . . . 5890 1 25 . 1 1 4 4 ASP HB2 H 1 2.835 0.002 . 2 . . . . . . . . 5890 1 26 . 1 1 4 4 ASP HB3 H 1 2.749 0.002 . 2 . . . . . . . . 5890 1 27 . 1 1 5 5 ALA H H 1 7.662 0.002 . 1 . . . . . . . . 5890 1 28 . 1 1 5 5 ALA HA H 1 4.197 0.002 . 1 . . . . . . . . 5890 1 29 . 1 1 5 5 ALA HB1 H 1 1.550 0.002 . 1 . . . . . . . . 5890 1 30 . 1 1 5 5 ALA HB2 H 1 1.550 0.002 . 1 . . . . . . . . 5890 1 31 . 1 1 5 5 ALA HB3 H 1 1.550 0.002 . 1 . . . . . . . . 5890 1 32 . 1 1 6 6 ILE H H 1 8.148 0.002 . 1 . . . . . . . . 5890 1 33 . 1 1 6 6 ILE HA H 1 3.723 0.002 . 1 . . . . . . . . 5890 1 34 . 1 1 6 6 ILE HB H 1 1.984 0.002 . 1 . . . . . . . . 5890 1 35 . 1 1 6 6 ILE HG12 H 1 1.778 0.002 . 1 . . . . . . . . 5890 1 36 . 1 1 6 6 ILE HG13 H 1 1.228 0.002 . 1 . . . . . . . . 5890 1 37 . 1 1 6 6 ILE HG21 H 1 1.144 0.002 . 1 . . . . . . . . 5890 1 38 . 1 1 6 6 ILE HG22 H 1 1.144 0.002 . 1 . . . . . . . . 5890 1 39 . 1 1 6 6 ILE HG23 H 1 1.144 0.002 . 1 . . . . . . . . 5890 1 40 . 1 1 6 6 ILE HD11 H 1 0.930 0.002 . 1 . . . . . . . . 5890 1 41 . 1 1 6 6 ILE HD12 H 1 0.930 0.002 . 1 . . . . . . . . 5890 1 42 . 1 1 6 6 ILE HD13 H 1 0.930 0.002 . 1 . . . . . . . . 5890 1 43 . 1 1 7 7 LYS H H 1 8.068 0.002 . 1 . . . . . . . . 5890 1 44 . 1 1 7 7 LYS HA H 1 3.957 0.002 . 1 . . . . . . . . 5890 1 45 . 1 1 7 7 LYS HB2 H 1 1.953 0.002 . 2 . . . . . . . . 5890 1 46 . 1 1 7 7 LYS HB3 H 1 1.907 0.002 . 2 . . . . . . . . 5890 1 47 . 1 1 7 7 LYS HG2 H 1 1.449 0.002 . 2 . . . . . . . . 5890 1 48 . 1 1 7 7 LYS HD2 H 1 1.731 0.002 . 2 . . . . . . . . 5890 1 49 . 1 1 7 7 LYS HE2 H 1 2.941 0.002 . 2 . . . . . . . . 5890 1 50 . 1 1 7 7 LYS HZ1 H 1 7.678 0.002 . 1 . . . . . . . . 5890 1 51 . 1 1 7 7 LYS HZ2 H 1 7.678 0.002 . 1 . . . . . . . . 5890 1 52 . 1 1 7 7 LYS HZ3 H 1 7.678 0.002 . 1 . . . . . . . . 5890 1 53 . 1 1 8 8 ALA H H 1 7.721 0.002 . 1 . . . . . . . . 5890 1 54 . 1 1 8 8 ALA HA H 1 4.173 0.002 . 1 . . . . . . . . 5890 1 55 . 1 1 8 8 ALA HB1 H 1 1.586 0.002 . 1 . . . . . . . . 5890 1 56 . 1 1 8 8 ALA HB2 H 1 1.586 0.002 . 1 . . . . . . . . 5890 1 57 . 1 1 8 8 ALA HB3 H 1 1.586 0.002 . 1 . . . . . . . . 5890 1 58 . 1 1 9 9 ILE H H 1 8.342 0.002 . 1 . . . . . . . . 5890 1 59 . 1 1 9 9 ILE HA H 1 3.731 0.002 . 1 . . . . . . . . 5890 1 60 . 1 1 9 9 ILE HB H 1 1.982 0.002 . 1 . . . . . . . . 5890 1 61 . 1 1 9 9 ILE HG12 H 1 1.841 0.002 . 1 . . . . . . . . 5890 1 62 . 1 1 9 9 ILE HG13 H 1 1.100 0.002 . 1 . . . . . . . . 5890 1 63 . 1 1 9 9 ILE HG21 H 1 1.144 0.002 . 1 . . . . . . . . 5890 1 64 . 1 1 9 9 ILE HG22 H 1 1.144 0.002 . 1 . . . . . . . . 5890 1 65 . 1 1 9 9 ILE HG23 H 1 1.144 0.002 . 1 . . . . . . . . 5890 1 66 . 1 1 9 9 ILE HD11 H 1 0.850 0.002 . 1 . . . . . . . . 5890 1 67 . 1 1 9 9 ILE HD12 H 1 0.850 0.002 . 1 . . . . . . . . 5890 1 68 . 1 1 9 9 ILE HD13 H 1 0.850 0.002 . 1 . . . . . . . . 5890 1 69 . 1 1 10 10 ALA H H 1 7.966 0.002 . 1 . . . . . . . . 5890 1 70 . 1 1 10 10 ALA HA H 1 4.220 0.002 . 1 . . . . . . . . 5890 1 71 . 1 1 10 10 ALA HB1 H 1 1.552 0.002 . 1 . . . . . . . . 5890 1 72 . 1 1 10 10 ALA HB2 H 1 1.552 0.002 . 1 . . . . . . . . 5890 1 73 . 1 1 10 10 ALA HB3 H 1 1.552 0.002 . 1 . . . . . . . . 5890 1 74 . 1 1 11 11 LYS H H 1 8.013 0.002 . 1 . . . . . . . . 5890 1 75 . 1 1 11 11 LYS HA H 1 4.115 0.002 . 1 . . . . . . . . 5890 1 76 . 1 1 11 11 LYS HB2 H 1 1.995 0.002 . 2 . . . . . . . . 5890 1 77 . 1 1 11 11 LYS HB3 H 1 1.750 0.002 . 2 . . . . . . . . 5890 1 78 . 1 1 11 11 LYS HG2 H 1 1.504 0.002 . 2 . . . . . . . . 5890 1 79 . 1 1 11 11 LYS HD2 H 1 1.596 0.002 . 2 . . . . . . . . 5890 1 80 . 1 1 11 11 LYS HE2 H 1 3.019 0.002 . 2 . . . . . . . . 5890 1 81 . 1 1 11 11 LYS HZ1 H 1 7.648 0.002 . 1 . . . . . . . . 5890 1 82 . 1 1 11 11 LYS HZ2 H 1 7.648 0.002 . 1 . . . . . . . . 5890 1 83 . 1 1 11 11 LYS HZ3 H 1 7.648 0.002 . 1 . . . . . . . . 5890 1 84 . 1 1 12 12 ALA H H 1 8.578 0.002 . 1 . . . . . . . . 5890 1 85 . 1 1 12 12 ALA HA H 1 4.057 0.002 . 1 . . . . . . . . 5890 1 86 . 1 1 12 12 ALA HB1 H 1 1.491 0.002 . 1 . . . . . . . . 5890 1 87 . 1 1 12 12 ALA HB2 H 1 1.491 0.002 . 1 . . . . . . . . 5890 1 88 . 1 1 12 12 ALA HB3 H 1 1.491 0.002 . 1 . . . . . . . . 5890 1 89 . 1 1 13 13 ALA H H 1 8.373 0.002 . 1 . . . . . . . . 5890 1 90 . 1 1 13 13 ALA HA H 1 4.268 0.002 . 1 . . . . . . . . 5890 1 91 . 1 1 13 13 ALA HB1 H 1 1.493 0.002 . 1 . . . . . . . . 5890 1 92 . 1 1 13 13 ALA HB2 H 1 1.493 0.002 . 1 . . . . . . . . 5890 1 93 . 1 1 13 13 ALA HB3 H 1 1.493 0.002 . 1 . . . . . . . . 5890 1 94 . 1 1 14 14 GLY H H 1 7.911 0.002 . 1 . . . . . . . . 5890 1 95 . 1 1 14 14 GLY HA2 H 1 3.958 0.002 . 2 . . . . . . . . 5890 1 stop_ save_ ######################## # Coupling constants # ######################## save_empaf_Jcoupling _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode empaf_Jcoupling _Coupling_constant_list.Entry_ID 5890 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $HSP1_cond _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $HSP1_sample . 5890 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 ILE H H 1 . . 1 1 2 2 ILE HA H 1 . 8.5 . . 0.2 . . . . . . . . . . . 5890 1 2 3JHNHA . 1 1 3 3 LEU H H 1 . . 1 1 3 3 LEU HA H 1 . 7.8 . . 0.2 . . . . . . . . . . . 5890 1 3 3JHNHA . 1 1 4 4 ASP H H 1 . . 1 1 4 4 ASP HA H 1 . 6.0 . . 0.2 . . . . . . . . . . . 5890 1 4 3JHNHA . 1 1 5 5 ALA H H 1 . . 1 1 5 5 ALA HA H 1 . 6.8 . . 0.2 . . . . . . . . . . . 5890 1 5 3JHNHA . 1 1 6 6 ILE H H 1 . . 1 1 6 6 ILE HA H 1 . 5.8 . . 0.2 . . . . . . . . . . . 5890 1 6 3JHNHA . 1 1 7 7 LYS H H 1 . . 1 1 7 7 LYS HA H 1 . 6.4 . . 0.2 . . . . . . . . . . . 5890 1 7 3JHNHA . 1 1 8 8 ALA H H 1 . . 1 1 8 8 ALA HA H 1 . 5.8 . . 0.2 . . . . . . . . . . . 5890 1 8 3JHNHA . 1 1 9 9 ILE H H 1 . . 1 1 9 9 ILE HA H 1 . 6.5 . . 0.2 . . . . . . . . . . . 5890 1 9 3JHNHA . 1 1 10 10 ALA H H 1 . . 1 1 10 10 ALA HA H 1 . 6.1 . . 0.2 . . . . . . . . . . . 5890 1 10 3JHNHA . 1 1 11 11 LYS H H 1 . . 1 1 11 11 LYS HA H 1 . 5.9 . . 0.2 . . . . . . . . . . . 5890 1 11 3JHNHA . 1 1 12 12 ALA H H 1 . . 1 1 12 12 ALA HA H 1 . 6.5 . . 0.2 . . . . . . . . . . . 5890 1 12 3JHNHA . 1 1 13 13 ALA H H 1 . . 1 1 13 13 ALA HA H 1 . 6.1 . . 0.2 . . . . . . . . . . . 5890 1 stop_ save_