data_34322 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34322 _Entry.Title ; SOLUTION NMR STRUCTURE OF MAXIMIN 3 IN 50% TRIFLUOROETHANOL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-22 _Entry.Accession_date 2018-10-22 _Entry.Last_release_date 2019-03-13 _Entry.Original_release_date 2019-03-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34322 stop_ 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 Silvia Benetti S. . . . 34322 2 Patrick Timmons P. B. . . 34322 3 Chandralal Hewage C. M. . . 34322 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34322 'maximin 3 antimicrobial peptide alpha helix' . 34322 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34322 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 34322 '1H chemical shifts' 190 34322 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 . . 2019-03-14 . original BMRB . 34322 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HZ2 . 34322 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34322 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11835991 _Citation.Full_citation . _Citation.Title ; Antimicrobial peptides from skin secretions of Chinese red belly toad Bombina maxima. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0196-9781 _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 427 _Citation.Page_last 435 _Citation.Year 2002 _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 R. Lai R. . . . 34322 1 2 Y. Zheng Y. T. . . 34322 1 3 J. Shen J. H. . . 34322 1 4 G. Liu G. J. . . 34322 1 5 H. Liu H. . . . 34322 1 6 W. Lee W. H. . . 34322 1 7 S. Tang S. Z. . . 34322 1 8 Y. Zhang Y. . . . 34322 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34322 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/pr101285n _Citation.PubMed_ID 21338048 _Citation.Full_citation . _Citation.Title ; There are abundant antimicrobial peptides in brains of two kinds of Bombina toads. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Proteome Res.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1535-3907 _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 1806 _Citation.Page_last 1815 _Citation.Year 2011 _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 R. Liu R. . . . 34322 2 2 H. Liu H. . . . 34322 2 3 Y. Ma Y. . . . 34322 2 4 J. Wu J. . . . 34322 2 5 H. Yang H. . . . 34322 2 6 H. Ye H. . . . 34322 2 7 R. Lai R. . . . 34322 2 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 34322 _Citation.ID 3 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s00249-019-01346-7 _Citation.PubMed_ID 30734844 _Citation.Full_citation . _Citation.Title ; NMR model structure of the antimicrobial peptide maximin 3. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Eur.Biophys.J. _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 2 _Citation.Journal_ASTM EBJOE8 _Citation.Journal_ISSN 0175-7571 _Citation.Journal_CSD 0997 _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 203 _Citation.Page_last 212 _Citation.Year 2019 _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 S. Benetti S. . . . 34322 3 2 P. Timmons P. B. . . 34322 3 3 C. Hewage C. M. . . 34322 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34322 _Assembly.ID 1 _Assembly.Name 'Maximins 3/H11 type 2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34322 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34322 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Maximins 3/H11 type 2' _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 ; GIGGKILSGLKTALKGAAKE LASTYLH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2703.207 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 34322 1 2 2 ILE . 34322 1 3 3 GLY . 34322 1 4 4 GLY . 34322 1 5 5 LYS . 34322 1 6 6 ILE . 34322 1 7 7 LEU . 34322 1 8 8 SER . 34322 1 9 9 GLY . 34322 1 10 10 LEU . 34322 1 11 11 LYS . 34322 1 12 12 THR . 34322 1 13 13 ALA . 34322 1 14 14 LEU . 34322 1 15 15 LYS . 34322 1 16 16 GLY . 34322 1 17 17 ALA . 34322 1 18 18 ALA . 34322 1 19 19 LYS . 34322 1 20 20 GLU . 34322 1 21 21 LEU . 34322 1 22 22 ALA . 34322 1 23 23 SER . 34322 1 24 24 THR . 34322 1 25 25 TYR . 34322 1 26 26 LEU . 34322 1 27 27 HIS . 34322 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 34322 1 . ILE 2 2 34322 1 . GLY 3 3 34322 1 . GLY 4 4 34322 1 . LYS 5 5 34322 1 . ILE 6 6 34322 1 . LEU 7 7 34322 1 . SER 8 8 34322 1 . GLY 9 9 34322 1 . LEU 10 10 34322 1 . LYS 11 11 34322 1 . THR 12 12 34322 1 . ALA 13 13 34322 1 . LEU 14 14 34322 1 . LYS 15 15 34322 1 . GLY 16 16 34322 1 . ALA 17 17 34322 1 . ALA 18 18 34322 1 . LYS 19 19 34322 1 . GLU 20 20 34322 1 . LEU 21 21 34322 1 . ALA 22 22 34322 1 . SER 23 23 34322 1 . THR 24 24 34322 1 . TYR 25 25 34322 1 . LEU 26 26 34322 1 . HIS 27 27 34322 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 34322 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 161274 organism . 'Bombina maxima' 'Giant fire-bellied toad' . . Eukaryota Metazoa Bombina . . . . . . . . . . . . . . 34322 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 34322 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34322 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34322 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.19 mM Maximin 3, trifluoroethanol/water' _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 'Maximin 3' 'natural abundance' . . 1 $entity_1 . . 0.19 . . mM . . . . 34322 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 34322 _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 'ionic strength' 0 . mM 34322 1 pH 7.0 . pH 34322 1 pressure 1 . atm 34322 1 temperature 298 . K 34322 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34322 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34322 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34322 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34322 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'NATIONAL MAGNETIC RESONANCE FACILITY AT MADISON' . . 34322 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34322 2 'peak picking' 34322 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34322 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34322 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34322 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34322 _Software.ID 4 _Software.Type . _Software.Name NAMD _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN' . . 34322 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34322 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34322 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.13 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 34322 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'Avance 600' . 600.13 . . . 34322 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 34322 _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 1D no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34322 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34322 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34322 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34322 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34322 _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 H 1 water protons . . . . ppm 4.8 internal direct 1.0 . . . . . 34322 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34322 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1D . . . 34322 1 2 '2D 1H-1H TOCSY' . . . 34322 1 3 '2D 1H-1H NOESY' . . . 34322 1 4 '2D 1H-13C HSQC' . . . 34322 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.Ambiguity_set_ID _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 3.980 0.003 . . . . . . A 1 GLY HA2 . 34322 1 2 . 1 1 1 1 GLY HA3 H 1 4.008 0.004 . . . . . . A 1 GLY HA3 . 34322 1 3 . 1 1 1 1 GLY CA C 13 41.473 0.006 . . . . . . A 1 GLY CA . 34322 1 4 . 1 1 2 2 ILE H H 1 8.505 0.003 . . . . . . A 2 ILE H . 34322 1 5 . 1 1 2 2 ILE HA H 1 4.188 0.003 . . . . . . A 2 ILE HA . 34322 1 6 . 1 1 2 2 ILE HB H 1 1.921 0.003 . . . . . . A 2 ILE HB . 34322 1 7 . 1 1 2 2 ILE HG12 H 1 1.285 0.005 . . . . . . A 2 ILE HG12 . 34322 1 8 . 1 1 2 2 ILE HG13 H 1 1.517 0.003 . . . . . . A 2 ILE HG13 . 34322 1 9 . 1 1 2 2 ILE HG21 H 1 0.974 0.004 . . . . . . A 2 ILE HG21 . 34322 1 10 . 1 1 2 2 ILE HG22 H 1 0.974 0.004 . . . . . . A 2 ILE HG22 . 34322 1 11 . 1 1 2 2 ILE HG23 H 1 0.974 0.004 . . . . . . A 2 ILE HG23 . 34322 1 12 . 1 1 2 2 ILE HD11 H 1 0.915 0.003 . . . . . . A 2 ILE HD11 . 34322 1 13 . 1 1 2 2 ILE HD12 H 1 0.915 0.003 . . . . . . A 2 ILE HD12 . 34322 1 14 . 1 1 2 2 ILE HD13 H 1 0.915 0.003 . . . . . . A 2 ILE HD13 . 34322 1 15 . 1 1 2 2 ILE CA C 13 60.853 0.000 . . . . . . A 2 ILE CA . 34322 1 16 . 1 1 2 2 ILE CG1 C 13 25.867 0.002 . . . . . . A 2 ILE CG1 . 34322 1 17 . 1 1 2 2 ILE CG2 C 13 15.129 0.000 . . . . . . A 2 ILE CG2 . 34322 1 18 . 1 1 3 3 GLY H H 1 8.461 0.003 . . . . . . A 3 GLY H . 34322 1 19 . 1 1 3 3 GLY HA2 H 1 3.862 0.007 . . . . . . A 3 GLY HA2 . 34322 1 20 . 1 1 3 3 GLY HA3 H 1 3.917 0.004 . . . . . . A 3 GLY HA3 . 34322 1 21 . 1 1 3 3 GLY CA C 13 44.790 0.029 . . . . . . A 3 GLY CA . 34322 1 22 . 1 1 4 4 GLY H H 1 8.162 0.001 . . . . . . A 4 GLY H . 34322 1 23 . 1 1 4 4 GLY HA2 H 1 3.901 0.004 . . . . . . A 4 GLY HA2 . 34322 1 24 . 1 1 4 4 GLY HA3 H 1 3.901 0.004 . . . . . . A 4 GLY HA3 . 34322 1 25 . 1 1 5 5 LYS H H 1 7.969 0.003 . . . . . . A 5 LYS H . 34322 1 26 . 1 1 5 5 LYS HA H 1 4.161 0.003 . . . . . . A 5 LYS HA . 34322 1 27 . 1 1 5 5 LYS HB2 H 1 1.977 0.004 . . . . . . A 5 LYS HB2 . 34322 1 28 . 1 1 5 5 LYS HB3 H 1 1.977 0.004 . . . . . . A 5 LYS HB3 . 34322 1 29 . 1 1 5 5 LYS HG2 H 1 1.472 0.003 . . . . . . A 5 LYS HG2 . 34322 1 30 . 1 1 5 5 LYS HG3 H 1 1.557 0.006 . . . . . . A 5 LYS HG3 . 34322 1 31 . 1 1 5 5 LYS HD2 H 1 1.706 0.002 . . . . . . A 5 LYS HD2 . 34322 1 32 . 1 1 5 5 LYS HD3 H 1 1.706 0.002 . . . . . . A 5 LYS HD3 . 34322 1 33 . 1 1 5 5 LYS HE2 H 1 2.988 0.001 . . . . . . A 5 LYS HE2 . 34322 1 34 . 1 1 5 5 LYS HE3 H 1 2.988 0.001 . . . . . . A 5 LYS HE3 . 34322 1 35 . 1 1 5 5 LYS CB C 13 30.446 0.000 . . . . . . A 5 LYS CB . 34322 1 36 . 1 1 5 5 LYS CG C 13 24.475 1.905 . . . . . . A 5 LYS CG . 34322 1 37 . 1 1 5 5 LYS CD C 13 27.708 0.000 . . . . . . A 5 LYS CD . 34322 1 38 . 1 1 6 6 ILE H H 1 7.954 0.003 . . . . . . A 6 ILE H . 34322 1 39 . 1 1 6 6 ILE HA H 1 3.860 0.004 . . . . . . A 6 ILE HA . 34322 1 40 . 1 1 6 6 ILE HB H 1 2.000 0.006 . . . . . . A 6 ILE HB . 34322 1 41 . 1 1 6 6 ILE HG12 H 1 0.933 0.003 . . . . . . A 6 ILE HG12 . 34322 1 42 . 1 1 6 6 ILE HG13 H 1 0.933 0.003 . . . . . . A 6 ILE HG13 . 34322 1 43 . 1 1 6 6 ILE HG21 H 1 1.216 0.005 . . . . . . A 6 ILE HG21 . 34322 1 44 . 1 1 6 6 ILE HG22 H 1 1.216 0.005 . . . . . . A 6 ILE HG22 . 34322 1 45 . 1 1 6 6 ILE HG23 H 1 1.216 0.005 . . . . . . A 6 ILE HG23 . 34322 1 46 . 1 1 6 6 ILE HD11 H 1 0.873 0.001 . . . . . . A 6 ILE HD11 . 34322 1 47 . 1 1 6 6 ILE HD12 H 1 0.873 0.001 . . . . . . A 6 ILE HD12 . 34322 1 48 . 1 1 6 6 ILE HD13 H 1 0.873 0.001 . . . . . . A 6 ILE HD13 . 34322 1 49 . 1 1 6 6 ILE CA C 13 62.543 0.000 . . . . . . A 6 ILE CA . 34322 1 50 . 1 1 7 7 LEU H H 1 8.170 0.002 . . . . . . A 7 LEU H . 34322 1 51 . 1 1 7 7 LEU HA H 1 4.169 0.002 . . . . . . A 7 LEU HA . 34322 1 52 . 1 1 7 7 LEU HB2 H 1 1.738 0.002 . . . . . . A 7 LEU HB2 . 34322 1 53 . 1 1 7 7 LEU HB3 H 1 1.787 0.002 . . . . . . A 7 LEU HB3 . 34322 1 54 . 1 1 7 7 LEU HG H 1 1.645 0.003 . . . . . . A 7 LEU HG . 34322 1 55 . 1 1 7 7 LEU HD11 H 1 0.901 0.004 . . . . . . A 7 LEU HD11 . 34322 1 56 . 1 1 7 7 LEU HD12 H 1 0.901 0.004 . . . . . . A 7 LEU HD12 . 34322 1 57 . 1 1 7 7 LEU HD13 H 1 0.901 0.004 . . . . . . A 7 LEU HD13 . 34322 1 58 . 1 1 7 7 LEU HD21 H 1 0.901 0.004 . . . . . . A 7 LEU HD21 . 34322 1 59 . 1 1 7 7 LEU HD22 H 1 0.901 0.004 . . . . . . A 7 LEU HD22 . 34322 1 60 . 1 1 7 7 LEU HD23 H 1 0.901 0.004 . . . . . . A 7 LEU HD23 . 34322 1 61 . 1 1 8 8 SER H H 1 8.046 0.002 . . . . . . A 8 SER H . 34322 1 62 . 1 1 8 8 SER HA H 1 4.197 0.004 . . . . . . A 8 SER HA . 34322 1 63 . 1 1 8 8 SER HB2 H 1 3.998 0.002 . . . . . . A 8 SER HB2 . 34322 1 64 . 1 1 8 8 SER HB3 H 1 4.037 0.001 . . . . . . A 8 SER HB3 . 34322 1 65 . 1 1 8 8 SER CA C 13 60.180 0.000 . . . . . . A 8 SER CA . 34322 1 66 . 1 1 9 9 GLY H H 1 8.110 0.001 . . . . . . A 9 GLY H . 34322 1 67 . 1 1 9 9 GLY HA2 H 1 3.940 0.004 . . . . . . A 9 GLY HA2 . 34322 1 68 . 1 1 9 9 GLY HA3 H 1 3.940 0.004 . . . . . . A 9 GLY HA3 . 34322 1 69 . 1 1 9 9 GLY CA C 13 45.065 0.000 . . . . . . A 9 GLY CA . 34322 1 70 . 1 1 10 10 LEU H H 1 8.297 0.002 . . . . . . A 10 LEU H . 34322 1 71 . 1 1 10 10 LEU HA H 1 4.196 0.004 . . . . . . A 10 LEU HA . 34322 1 72 . 1 1 10 10 LEU HB2 H 1 1.747 0.003 . . . . . . A 10 LEU HB2 . 34322 1 73 . 1 1 10 10 LEU HB3 H 1 1.817 0.002 . . . . . . A 10 LEU HB3 . 34322 1 74 . 1 1 10 10 LEU HG H 1 1.554 0.000 . . . . . . A 10 LEU HG . 34322 1 75 . 1 1 10 10 LEU HD11 H 1 0.911 0.000 . . . . . . A 10 LEU HD11 . 34322 1 76 . 1 1 10 10 LEU HD12 H 1 0.911 0.000 . . . . . . A 10 LEU HD12 . 34322 1 77 . 1 1 10 10 LEU HD13 H 1 0.911 0.000 . . . . . . A 10 LEU HD13 . 34322 1 78 . 1 1 10 10 LEU HD21 H 1 0.876 0.004 . . . . . . A 10 LEU HD21 . 34322 1 79 . 1 1 10 10 LEU HD22 H 1 0.876 0.004 . . . . . . A 10 LEU HD22 . 34322 1 80 . 1 1 10 10 LEU HD23 H 1 0.876 0.004 . . . . . . A 10 LEU HD23 . 34322 1 81 . 1 1 10 10 LEU CB C 13 40.186 0.001 . . . . . . A 10 LEU CB . 34322 1 82 . 1 1 11 11 LYS H H 1 8.326 0.003 . . . . . . A 11 LYS H . 34322 1 83 . 1 1 11 11 LYS HA H 1 3.967 0.002 . . . . . . A 11 LYS HA . 34322 1 84 . 1 1 11 11 LYS HB2 H 1 1.913 0.005 . . . . . . A 11 LYS HB2 . 34322 1 85 . 1 1 11 11 LYS HB3 H 1 1.971 0.001 . . . . . . A 11 LYS HB3 . 34322 1 86 . 1 1 11 11 LYS HG2 H 1 1.450 0.004 . . . . . . A 11 LYS HG2 . 34322 1 87 . 1 1 11 11 LYS HG3 H 1 1.450 0.004 . . . . . . A 11 LYS HG3 . 34322 1 88 . 1 1 11 11 LYS HD2 H 1 1.705 0.003 . . . . . . A 11 LYS HD2 . 34322 1 89 . 1 1 11 11 LYS HD3 H 1 1.705 0.003 . . . . . . A 11 LYS HD3 . 34322 1 90 . 1 1 11 11 LYS HE2 H 1 2.941 0.005 . . . . . . A 11 LYS HE2 . 34322 1 91 . 1 1 11 11 LYS HE3 H 1 2.941 0.005 . . . . . . A 11 LYS HE3 . 34322 1 92 . 1 1 12 12 THR H H 1 7.856 0.002 . . . . . . A 12 THR H . 34322 1 93 . 1 1 12 12 THR HA H 1 4.395 0.007 . . . . . . A 12 THR HA . 34322 1 94 . 1 1 12 12 THR HB H 1 3.942 0.003 . . . . . . A 12 THR HB . 34322 1 95 . 1 1 12 12 THR HG21 H 1 1.288 0.004 . . . . . . A 12 THR HG21 . 34322 1 96 . 1 1 12 12 THR HG22 H 1 1.288 0.004 . . . . . . A 12 THR HG22 . 34322 1 97 . 1 1 12 12 THR HG23 H 1 1.288 0.004 . . . . . . A 12 THR HG23 . 34322 1 98 . 1 1 12 12 THR CA C 13 67.130 0.000 . . . . . . A 12 THR CA . 34322 1 99 . 1 1 12 12 THR CG2 C 13 19.361 0.000 . . . . . . A 12 THR CG2 . 34322 1 100 . 1 1 13 13 ALA H H 1 8.146 0.003 . . . . . . A 13 ALA H . 34322 1 101 . 1 1 13 13 ALA HA H 1 4.173 0.003 . . . . . . A 13 ALA HA . 34322 1 102 . 1 1 13 13 ALA HB1 H 1 1.554 0.005 . . . . . . A 13 ALA HB1 . 34322 1 103 . 1 1 13 13 ALA HB2 H 1 1.554 0.005 . . . . . . A 13 ALA HB2 . 34322 1 104 . 1 1 13 13 ALA HB3 H 1 1.554 0.005 . . . . . . A 13 ALA HB3 . 34322 1 105 . 1 1 13 13 ALA CA C 13 53.388 0.000 . . . . . . A 13 ALA CA . 34322 1 106 . 1 1 14 14 LEU H H 1 8.471 0.002 . . . . . . A 14 LEU H . 34322 1 107 . 1 1 14 14 LEU HA H 1 4.160 0.006 . . . . . . A 14 LEU HA . 34322 1 108 . 1 1 14 14 LEU HB2 H 1 1.891 0.003 . . . . . . A 14 LEU HB2 . 34322 1 109 . 1 1 14 14 LEU HB3 H 1 1.891 0.003 . . . . . . A 14 LEU HB3 . 34322 1 110 . 1 1 14 14 LEU HG H 1 1.573 0.002 . . . . . . A 14 LEU HG . 34322 1 111 . 1 1 14 14 LEU HD11 H 1 0.871 0.001 . . . . . . A 14 LEU HD11 . 34322 1 112 . 1 1 14 14 LEU HD12 H 1 0.871 0.001 . . . . . . A 14 LEU HD12 . 34322 1 113 . 1 1 14 14 LEU HD13 H 1 0.871 0.001 . . . . . . A 14 LEU HD13 . 34322 1 114 . 1 1 14 14 LEU HD21 H 1 0.871 0.001 . . . . . . A 14 LEU HD21 . 34322 1 115 . 1 1 14 14 LEU HD22 H 1 0.871 0.001 . . . . . . A 14 LEU HD22 . 34322 1 116 . 1 1 14 14 LEU HD23 H 1 0.871 0.001 . . . . . . A 14 LEU HD23 . 34322 1 117 . 1 1 15 15 LYS H H 1 7.993 0.002 . . . . . . A 15 LYS H . 34322 1 118 . 1 1 15 15 LYS HA H 1 4.090 0.005 . . . . . . A 15 LYS HA . 34322 1 119 . 1 1 15 15 LYS HB2 H 1 1.945 0.002 . . . . . . A 15 LYS HB2 . 34322 1 120 . 1 1 15 15 LYS HB3 H 1 1.998 0.004 . . . . . . A 15 LYS HB3 . 34322 1 121 . 1 1 15 15 LYS HG2 H 1 1.491 0.002 . . . . . . A 15 LYS HG2 . 34322 1 122 . 1 1 15 15 LYS HG3 H 1 1.491 0.002 . . . . . . A 15 LYS HG3 . 34322 1 123 . 1 1 15 15 LYS HD2 H 1 1.678 0.004 . . . . . . A 15 LYS HD2 . 34322 1 124 . 1 1 15 15 LYS HD3 H 1 1.731 0.001 . . . . . . A 15 LYS HD3 . 34322 1 125 . 1 1 15 15 LYS HE2 H 1 2.983 0.004 . . . . . . A 15 LYS HE2 . 34322 1 126 . 1 1 15 15 LYS HE3 H 1 2.983 0.004 . . . . . . A 15 LYS HE3 . 34322 1 127 . 1 1 15 15 LYS CA C 13 57.514 0.000 . . . . . . A 15 LYS CA . 34322 1 128 . 1 1 15 15 LYS CG C 13 23.380 0.000 . . . . . . A 15 LYS CG . 34322 1 129 . 1 1 15 15 LYS CD C 13 23.350 0.010 . . . . . . A 15 LYS CD . 34322 1 130 . 1 1 16 16 GLY H H 1 8.122 0.002 . . . . . . A 16 GLY H . 34322 1 131 . 1 1 16 16 GLY HA2 H 1 3.910 0.003 . . . . . . A 16 GLY HA2 . 34322 1 132 . 1 1 16 16 GLY HA3 H 1 3.910 0.003 . . . . . . A 16 GLY HA3 . 34322 1 133 . 1 1 17 17 ALA H H 1 8.138 0.003 . . . . . . A 17 ALA H . 34322 1 134 . 1 1 17 17 ALA HA H 1 4.212 0.004 . . . . . . A 17 ALA HA . 34322 1 135 . 1 1 17 17 ALA HB1 H 1 1.522 0.004 . . . . . . A 17 ALA HB1 . 34322 1 136 . 1 1 17 17 ALA HB2 H 1 1.522 0.004 . . . . . . A 17 ALA HB2 . 34322 1 137 . 1 1 17 17 ALA HB3 H 1 1.522 0.004 . . . . . . A 17 ALA HB3 . 34322 1 138 . 1 1 17 17 ALA CA C 13 52.980 0.000 . . . . . . A 17 ALA CA . 34322 1 139 . 1 1 18 18 ALA H H 1 8.198 0.002 . . . . . . A 18 ALA H . 34322 1 140 . 1 1 18 18 ALA HA H 1 4.083 0.004 . . . . . . A 18 ALA HA . 34322 1 141 . 1 1 18 18 ALA HB1 H 1 1.529 0.004 . . . . . . A 18 ALA HB1 . 34322 1 142 . 1 1 18 18 ALA HB2 H 1 1.529 0.004 . . . . . . A 18 ALA HB2 . 34322 1 143 . 1 1 18 18 ALA HB3 H 1 1.529 0.004 . . . . . . A 18 ALA HB3 . 34322 1 144 . 1 1 18 18 ALA CA C 13 53.470 0.000 . . . . . . A 18 ALA CA . 34322 1 145 . 1 1 19 19 LYS H H 1 7.894 0.003 . . . . . . A 19 LYS H . 34322 1 146 . 1 1 19 19 LYS HA H 1 4.069 0.005 . . . . . . A 19 LYS HA . 34322 1 147 . 1 1 19 19 LYS HB2 H 1 1.976 0.003 . . . . . . A 19 LYS HB2 . 34322 1 148 . 1 1 19 19 LYS HB3 H 1 1.976 0.003 . . . . . . A 19 LYS HB3 . 34322 1 149 . 1 1 19 19 LYS HG2 H 1 1.468 0.003 . . . . . . A 19 LYS HG2 . 34322 1 150 . 1 1 19 19 LYS HG3 H 1 1.579 0.005 . . . . . . A 19 LYS HG3 . 34322 1 151 . 1 1 19 19 LYS HD2 H 1 1.720 0.002 . . . . . . A 19 LYS HD2 . 34322 1 152 . 1 1 19 19 LYS HD3 H 1 1.720 0.002 . . . . . . A 19 LYS HD3 . 34322 1 153 . 1 1 19 19 LYS HE2 H 1 2.989 0.003 . . . . . . A 19 LYS HE2 . 34322 1 154 . 1 1 19 19 LYS HE3 H 1 2.989 0.003 . . . . . . A 19 LYS HE3 . 34322 1 155 . 1 1 19 19 LYS CA C 13 57.413 0.000 . . . . . . A 19 LYS CA . 34322 1 156 . 1 1 19 19 LYS CB C 13 30.539 0.000 . . . . . . A 19 LYS CB . 34322 1 157 . 1 1 19 19 LYS CG C 13 26.486 0.013 . . . . . . A 19 LYS CG . 34322 1 158 . 1 1 19 19 LYS CD C 13 27.453 0.000 . . . . . . A 19 LYS CD . 34322 1 159 . 1 1 20 20 GLU H H 1 8.062 0.003 . . . . . . A 20 GLU H . 34322 1 160 . 1 1 20 20 GLU HA H 1 4.125 0.004 . . . . . . A 20 GLU HA . 34322 1 161 . 1 1 20 20 GLU HB2 H 1 2.213 0.006 . . . . . . A 20 GLU HB2 . 34322 1 162 . 1 1 20 20 GLU HB3 H 1 2.249 0.005 . . . . . . A 20 GLU HB3 . 34322 1 163 . 1 1 20 20 GLU HG2 H 1 2.493 0.004 . . . . . . A 20 GLU HG2 . 34322 1 164 . 1 1 20 20 GLU HG3 H 1 2.493 0.004 . . . . . . A 20 GLU HG3 . 34322 1 165 . 1 1 20 20 GLU CA C 13 56.953 0.000 . . . . . . A 20 GLU CA . 34322 1 166 . 1 1 20 20 GLU CB C 13 25.964 0.005 . . . . . . A 20 GLU CB . 34322 1 167 . 1 1 20 20 GLU CG C 13 30.919 0.000 . . . . . . A 20 GLU CG . 34322 1 168 . 1 1 21 21 LEU H H 1 8.462 0.003 . . . . . . A 21 LEU H . 34322 1 169 . 1 1 21 21 LEU HA H 1 4.166 0.003 . . . . . . A 21 LEU HA . 34322 1 170 . 1 1 21 21 LEU HB2 H 1 1.864 0.005 . . . . . . A 21 LEU HB2 . 34322 1 171 . 1 1 21 21 LEU HB3 H 1 1.864 0.005 . . . . . . A 21 LEU HB3 . 34322 1 172 . 1 1 21 21 LEU HD11 H 1 0.913 0.004 . . . . . . A 21 LEU HD11 . 34322 1 173 . 1 1 21 21 LEU HD12 H 1 0.913 0.004 . . . . . . A 21 LEU HD12 . 34322 1 174 . 1 1 21 21 LEU HD13 H 1 0.913 0.004 . . . . . . A 21 LEU HD13 . 34322 1 175 . 1 1 21 21 LEU HD21 H 1 0.913 0.004 . . . . . . A 21 LEU HD21 . 34322 1 176 . 1 1 21 21 LEU HD22 H 1 0.913 0.004 . . . . . . A 21 LEU HD22 . 34322 1 177 . 1 1 21 21 LEU HD23 H 1 0.913 0.004 . . . . . . A 21 LEU HD23 . 34322 1 178 . 1 1 21 21 LEU CB C 13 40.048 0.000 . . . . . . A 21 LEU CB . 34322 1 179 . 1 1 21 21 LEU CG C 13 25.237 0.015 . . . . . . A 21 LEU CG . 34322 1 180 . 1 1 22 22 ALA H H 1 8.308 0.003 . . . . . . A 22 ALA H . 34322 1 181 . 1 1 22 22 ALA HA H 1 4.149 0.004 . . . . . . A 22 ALA HA . 34322 1 182 . 1 1 22 22 ALA HB1 H 1 1.523 0.005 . . . . . . A 22 ALA HB1 . 34322 1 183 . 1 1 22 22 ALA HB2 H 1 1.523 0.005 . . . . . . A 22 ALA HB2 . 34322 1 184 . 1 1 22 22 ALA HB3 H 1 1.523 0.005 . . . . . . A 22 ALA HB3 . 34322 1 185 . 1 1 22 22 ALA CA C 13 53.011 0.000 . . . . . . A 22 ALA CA . 34322 1 186 . 1 1 23 23 SER H H 1 7.945 0.003 . . . . . . A 23 SER H . 34322 1 187 . 1 1 23 23 SER HA H 1 4.315 0.004 . . . . . . A 23 SER HA . 34322 1 188 . 1 1 23 23 SER HB2 H 1 4.011 0.003 . . . . . . A 23 SER HB2 . 34322 1 189 . 1 1 23 23 SER HB3 H 1 4.051 0.005 . . . . . . A 23 SER HB3 . 34322 1 190 . 1 1 23 23 SER CA C 13 58.928 0.000 . . . . . . A 23 SER CA . 34322 1 191 . 1 1 23 23 SER CB C 13 61.022 0.000 . . . . . . A 23 SER CB . 34322 1 192 . 1 1 24 24 THR H H 1 7.740 0.005 . . . . . . A 24 THR H . 34322 1 193 . 1 1 24 24 THR HA H 1 4.170 0.004 . . . . . . A 24 THR HA . 34322 1 194 . 1 1 24 24 THR HB H 1 4.175 0.002 . . . . . . A 24 THR HB . 34322 1 195 . 1 1 24 24 THR HG21 H 1 1.108 0.002 . . . . . . A 24 THR HG21 . 34322 1 196 . 1 1 24 24 THR HG22 H 1 1.108 0.002 . . . . . . A 24 THR HG22 . 34322 1 197 . 1 1 24 24 THR HG23 H 1 1.108 0.002 . . . . . . A 24 THR HG23 . 34322 1 198 . 1 1 24 24 THR CA C 13 62.425 0.000 . . . . . . A 24 THR CA . 34322 1 199 . 1 1 24 24 THR CB C 13 67.925 0.000 . . . . . . A 24 THR CB . 34322 1 200 . 1 1 24 24 THR CG2 C 13 18.928 0.000 . . . . . . A 24 THR CG2 . 34322 1 201 . 1 1 25 25 TYR H H 1 7.789 0.003 . . . . . . A 25 TYR H . 34322 1 202 . 1 1 25 25 TYR HA H 1 4.564 0.003 . . . . . . A 25 TYR HA . 34322 1 203 . 1 1 25 25 TYR HB2 H 1 2.975 0.003 . . . . . . A 25 TYR HB2 . 34322 1 204 . 1 1 25 25 TYR HB3 H 1 3.131 0.006 . . . . . . A 25 TYR HB3 . 34322 1 205 . 1 1 25 25 TYR HD1 H 1 7.164 0.002 . . . . . . A 25 TYR HD1 . 34322 1 206 . 1 1 25 25 TYR HD2 H 1 6.790 0.002 . . . . . . A 25 TYR HD2 . 34322 1 207 . 1 1 25 25 TYR HE1 H 1 7.149 0.001 . . . . . . A 25 TYR HE1 . 34322 1 208 . 1 1 25 25 TYR HE2 H 1 6.780 0.005 . . . . . . A 25 TYR HE2 . 34322 1 209 . 1 1 25 25 TYR CA C 13 57.160 0.000 . . . . . . A 25 TYR CA . 34322 1 210 . 1 1 25 25 TYR CB C 13 37.135 0.000 . . . . . . A 25 TYR CB . 34322 1 211 . 1 1 26 26 LEU H H 1 7.817 0.004 . . . . . . A 26 LEU H . 34322 1 212 . 1 1 26 26 LEU HA H 1 4.324 0.003 . . . . . . A 26 LEU HA . 34322 1 213 . 1 1 26 26 LEU HB2 H 1 1.538 0.004 . . . . . . A 26 LEU HB2 . 34322 1 214 . 1 1 26 26 LEU HB3 H 1 1.694 0.003 . . . . . . A 26 LEU HB3 . 34322 1 215 . 1 1 26 26 LEU HG H 1 1.619 0.002 . . . . . . A 26 LEU HG . 34322 1 216 . 1 1 26 26 LEU HD11 H 1 0.904 0.004 . . . . . . A 26 LEU HD11 . 34322 1 217 . 1 1 26 26 LEU HD12 H 1 0.904 0.004 . . . . . . A 26 LEU HD12 . 34322 1 218 . 1 1 26 26 LEU HD13 H 1 0.904 0.004 . . . . . . A 26 LEU HD13 . 34322 1 219 . 1 1 26 26 LEU HD21 H 1 0.866 0.004 . . . . . . A 26 LEU HD21 . 34322 1 220 . 1 1 26 26 LEU HD22 H 1 0.866 0.004 . . . . . . A 26 LEU HD22 . 34322 1 221 . 1 1 26 26 LEU HD23 H 1 0.866 0.004 . . . . . . A 26 LEU HD23 . 34322 1 222 . 1 1 26 26 LEU CA C 13 53.518 0.000 . . . . . . A 26 LEU CA . 34322 1 223 . 1 1 26 26 LEU CB C 13 40.117 0.000 . . . . . . A 26 LEU CB . 34322 1 224 . 1 1 26 26 LEU CG C 13 24.972 0.000 . . . . . . A 26 LEU CG . 34322 1 225 . 1 1 27 27 HIS H H 1 7.704 0.005 . . . . . . A 27 HIS H . 34322 1 226 . 1 1 27 27 HIS HA H 1 4.547 0.003 . . . . . . A 27 HIS HA . 34322 1 227 . 1 1 27 27 HIS HB2 H 1 3.193 0.007 . . . . . . A 27 HIS HB2 . 34322 1 228 . 1 1 27 27 HIS HB3 H 1 3.325 0.005 . . . . . . A 27 HIS HB3 . 34322 1 229 . 1 1 27 27 HIS HD2 H 1 7.227 0.003 . . . . . . A 27 HIS HD2 . 34322 1 230 . 1 1 27 27 HIS HE1 H 1 8.496 0.003 . . . . . . A 27 HIS HE1 . 34322 1 231 . 1 1 27 27 HIS CA C 13 53.858 0.000 . . . . . . A 27 HIS CA . 34322 1 232 . 1 1 27 27 HIS CB C 13 27.346 0.000 . . . . . . A 27 HIS CB . 34322 1 233 . 1 1 27 27 HIS CD2 C 13 118.048 0.000 . . . . . . A 27 HIS CD2 . 34322 1 234 . 1 1 27 27 HIS CE1 C 13 133.878 0.000 . . . . . . A 27 HIS CE1 . 34322 1 stop_ save_