data_34639 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34639 _Entry.Title ; SOLUTION NMR STRUCTURE OF MAXIMIN 1 IN 50% TRIFLUOROETHANOL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-15 _Entry.Accession_date 2021-06-15 _Entry.Last_release_date 2021-07-08 _Entry.Original_release_date 2021-07-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 P. Timmons P. B. . . 34639 2 C. Hewage C. M. . . 34639 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34639 'antimicrobial peptide' . 34639 'maximin 1' . 34639 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34639 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 187 34639 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 . . 2021-10-08 . original BMRB . 34639 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7OVZ 'BMRB Entry Tracking System' 34639 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34639 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 11835991 _Citation.DOI 10.1016/s0196-9781(01)00641-6 _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 3 _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. . . . 34639 1 2 Y. Zheng Y. T. . . 34639 1 3 J. Shen J. H. . . 34639 1 4 G. Liu G. J. . . 34639 1 5 H. Liu H. . . . 34639 1 6 W. Lee W. H. . . 34639 1 7 S. Tang S. Z. . . 34639 1 8 Y. Zhang Y. . . . 34639 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34639 _Citation.ID 2 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34569121 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Biophysical study of the structure and dynamics of the antimicrobial peptide maximin 1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 2021 _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 P. Timmons P. B. . . 34639 2 2 C. Hewage C. M. . . 34639 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34639 _Assembly.ID 1 _Assembly.Name Maximin-1 _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 unit_1 1 $entity_1 A M yes . . . . . . 34639 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34639 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID M _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIGTKILGGVKTALKGALKE LASTYAN ; _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 2679.161 _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 . GLY . 34639 1 2 . ILE . 34639 1 3 . GLY . 34639 1 4 . THR . 34639 1 5 . LYS . 34639 1 6 . ILE . 34639 1 7 . LEU . 34639 1 8 . GLY . 34639 1 9 . GLY . 34639 1 10 . VAL . 34639 1 11 . LYS . 34639 1 12 . THR . 34639 1 13 . ALA . 34639 1 14 . LEU . 34639 1 15 . LYS . 34639 1 16 . GLY . 34639 1 17 . ALA . 34639 1 18 . LEU . 34639 1 19 . LYS . 34639 1 20 . GLU . 34639 1 21 . LEU . 34639 1 22 . ALA . 34639 1 23 . SER . 34639 1 24 . THR . 34639 1 25 . TYR . 34639 1 26 . ALA . 34639 1 27 . ASN . 34639 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 34639 1 . ILE 2 2 34639 1 . GLY 3 3 34639 1 . THR 4 4 34639 1 . LYS 5 5 34639 1 . ILE 6 6 34639 1 . LEU 7 7 34639 1 . GLY 8 8 34639 1 . GLY 9 9 34639 1 . VAL 10 10 34639 1 . LYS 11 11 34639 1 . THR 12 12 34639 1 . ALA 13 13 34639 1 . LEU 14 14 34639 1 . LYS 15 15 34639 1 . GLY 16 16 34639 1 . ALA 17 17 34639 1 . LEU 18 18 34639 1 . LYS 19 19 34639 1 . GLU 20 20 34639 1 . LEU 21 21 34639 1 . ALA 22 22 34639 1 . SER 23 23 34639 1 . THR 24 24 34639 1 . TYR 25 25 34639 1 . ALA 26 26 34639 1 . ASN 27 27 34639 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 34639 _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, Chinese red belly toad' . . Eukaryota Metazoa Bombina maxima . . . . . . . . . . . . . 34639 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 34639 _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' . . . . . . . . . . . . . . . . 34639 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34639 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.8 mM NA- maximin 1, 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 1' 'natural abundance' . . 1 $entity_1 . . 2.8 . . mM . . . . 34639 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 34639 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . 'Not defined' 34639 1 pH 7 . pH 34639 1 pressure 1 . atm 34639 1 temperature 298 . K 34639 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34639 _Software.ID 1 _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' . . 34639 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34639 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34639 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Peter Guntert' . . 34639 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34639 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34639 _Software.ID 3 _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 'NIH CENTER FOR MACROMOLECULAR MODELING & BIOINFORMATICS UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN' . . 34639 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34639 3 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 34639 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34639 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . . . 34639 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 34639 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34639 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34639 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34639 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34639 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 34639 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal direct 1.0 . . . . . 34639 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 34639 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '2D 1H-1H NOESY' . . . 34639 1 2 '2D 1H-1H TOCSY' . . . 34639 1 3 '2D 1H-13C HSQC' . . . 34639 1 4 '2D 1H-15N HSQC' . . . 34639 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4.049 0.001 . . . . . . M 1 GLY HA2 . 34639 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.021 0.001 . . . . . . M 1 GLY HA3 . 34639 1 3 . 1 . 1 2 2 ILE H H 1 8.591 0.002 . 1 . . . . M 2 ILE H . 34639 1 4 . 1 . 1 2 2 ILE HA H 1 4.167 0.001 . 1 . . . . M 2 ILE HA . 34639 1 5 . 1 . 1 2 2 ILE HB H 1 1.936 0.002 . 1 . . . . M 2 ILE HB . 34639 1 6 . 1 . 1 2 2 ILE HG12 H 1 1.554 0.001 . . . . . . M 2 ILE HG12 . 34639 1 7 . 1 . 1 2 2 ILE HG13 H 1 1.340 0.000 . . . . . . M 2 ILE HG13 . 34639 1 8 . 1 . 1 2 2 ILE HG21 H 1 1.017 0.002 . 1 . . . . M 2 ILE HG21 . 34639 1 9 . 1 . 1 2 2 ILE HG22 H 1 1.017 0.002 . 1 . . . . M 2 ILE HG22 . 34639 1 10 . 1 . 1 2 2 ILE HG23 H 1 1.017 0.002 . 1 . . . . M 2 ILE HG23 . 34639 1 11 . 1 . 1 2 2 ILE HD11 H 1 0.951 0.000 . 1 . . . . M 2 ILE HD11 . 34639 1 12 . 1 . 1 2 2 ILE HD12 H 1 0.951 0.000 . 1 . . . . M 2 ILE HD12 . 34639 1 13 . 1 . 1 2 2 ILE HD13 H 1 0.951 0.000 . 1 . . . . M 2 ILE HD13 . 34639 1 14 . 1 . 1 3 3 GLY H H 1 8.531 0.001 . 1 . . . . M 3 GLY H . 34639 1 15 . 1 . 1 3 3 GLY HA2 H 1 3.958 0.007 . . . . . . M 3 GLY HA2 . 34639 1 16 . 1 . 1 3 3 GLY HA3 H 1 3.918 0.002 . . . . . . M 3 GLY HA3 . 34639 1 17 . 1 . 1 4 4 THR H H 1 7.785 0.002 . 1 . . . . M 4 THR H . 34639 1 18 . 1 . 1 4 4 THR HA H 1 4.295 0.002 . 1 . . . . M 4 THR HA . 34639 1 19 . 1 . 1 4 4 THR HB H 1 4.085 0.003 . 1 . . . . M 4 THR HB . 34639 1 20 . 1 . 1 4 4 THR HG21 H 1 1.325 0.001 . 2 . . . . M 4 THR HG21 . 34639 1 21 . 1 . 1 4 4 THR HG22 H 1 1.325 0.001 . 2 . . . . M 4 THR HG22 . 34639 1 22 . 1 . 1 4 4 THR HG23 H 1 1.325 0.001 . 2 . . . . M 4 THR HG23 . 34639 1 23 . 1 . 1 5 5 LYS H H 1 7.832 0.001 . 1 . . . . M 5 LYS H . 34639 1 24 . 1 . 1 5 5 LYS HA H 1 4.224 0.005 . 1 . . . . M 5 LYS HA . 34639 1 25 . 1 . 1 5 5 LYS HB2 H 1 2.008 0.002 . 2 . . . . M 5 LYS HB2 . 34639 1 26 . 1 . 1 5 5 LYS HB3 H 1 2.008 0.002 . 2 . . . . M 5 LYS HB3 . 34639 1 27 . 1 . 1 5 5 LYS HG2 H 1 1.589 0.003 . . . . . . M 5 LYS HG2 . 34639 1 28 . 1 . 1 5 5 LYS HG3 H 1 1.495 0.004 . . . . . . M 5 LYS HG3 . 34639 1 29 . 1 . 1 5 5 LYS HD2 H 1 1.744 0.010 . 2 . . . . M 5 LYS HD2 . 34639 1 30 . 1 . 1 5 5 LYS HD3 H 1 1.744 0.010 . 2 . . . . M 5 LYS HD3 . 34639 1 31 . 1 . 1 5 5 LYS HE2 H 1 3.021 0.000 . 2 . . . . M 5 LYS HE2 . 34639 1 32 . 1 . 1 5 5 LYS HE3 H 1 3.021 0.000 . 2 . . . . M 5 LYS HE3 . 34639 1 33 . 1 . 1 6 6 ILE H H 1 8.172 0.001 . 1 . . . . M 6 ILE H . 34639 1 34 . 1 . 1 6 6 ILE HA H 1 4.204 0.006 . 1 . . . . M 6 ILE HA . 34639 1 35 . 1 . 1 6 6 ILE HB H 1 1.818 0.001 . 1 . . . . M 6 ILE HB . 34639 1 36 . 1 . 1 6 6 ILE HG12 H 1 0.918 0.009 . 2 . . . . M 6 ILE HG12 . 34639 1 37 . 1 . 1 6 6 ILE HG13 H 1 0.918 0.009 . 2 . . . . M 6 ILE HG13 . 34639 1 38 . 1 . 1 6 6 ILE HG21 H 1 1.658 0.006 . 1 . . . . M 6 ILE HG21 . 34639 1 39 . 1 . 1 6 6 ILE HG22 H 1 1.658 0.006 . 1 . . . . M 6 ILE HG22 . 34639 1 40 . 1 . 1 6 6 ILE HG23 H 1 1.658 0.006 . 1 . . . . M 6 ILE HG23 . 34639 1 41 . 1 . 1 6 6 ILE HD11 H 1 0.898 0.000 . 1 . . . . M 6 ILE HD11 . 34639 1 42 . 1 . 1 6 6 ILE HD12 H 1 0.898 0.000 . 1 . . . . M 6 ILE HD12 . 34639 1 43 . 1 . 1 6 6 ILE HD13 H 1 0.898 0.000 . 1 . . . . M 6 ILE HD13 . 34639 1 44 . 1 . 1 7 7 LEU H H 1 7.945 0.003 . 1 . . . . M 7 LEU H . 34639 1 45 . 1 . 1 7 7 LEU HA H 1 3.950 0.007 . 1 . . . . M 7 LEU HA . 34639 1 46 . 1 . 1 7 7 LEU HB2 H 1 2.002 0.010 . 2 . . . . M 7 LEU HB2 . 34639 1 47 . 1 . 1 7 7 LEU HB3 H 1 2.002 0.010 . 2 . . . . M 7 LEU HB3 . 34639 1 48 . 1 . 1 7 7 LEU HG H 1 1.691 0.006 . 1 . . . . M 7 LEU HG . 34639 1 49 . 1 . 1 7 7 LEU HD11 H 1 1.240 0.002 . . . . . . M 7 LEU HD11 . 34639 1 50 . 1 . 1 7 7 LEU HD12 H 1 1.240 0.002 . . . . . . M 7 LEU HD12 . 34639 1 51 . 1 . 1 7 7 LEU HD13 H 1 1.240 0.002 . . . . . . M 7 LEU HD13 . 34639 1 52 . 1 . 1 7 7 LEU HD21 H 1 0.959 0.003 . . . . . . M 7 LEU HD21 . 34639 1 53 . 1 . 1 7 7 LEU HD22 H 1 0.959 0.003 . . . . . . M 7 LEU HD22 . 34639 1 54 . 1 . 1 7 7 LEU HD23 H 1 0.959 0.003 . . . . . . M 7 LEU HD23 . 34639 1 55 . 1 . 1 8 8 GLY H H 1 8.171 0.001 . 1 . . . . M 8 GLY H . 34639 1 56 . 1 . 1 8 8 GLY HA2 H 1 3.981 0.006 . . . . . . M 8 GLY HA2 . 34639 1 57 . 1 . 1 8 8 GLY HA3 H 1 3.903 0.014 . . . . . . M 8 GLY HA3 . 34639 1 58 . 1 . 1 9 9 GLY H H 1 8.115 0.002 . 1 . . . . M 9 GLY H . 34639 1 59 . 1 . 1 9 9 GLY HA2 H 1 3.992 0.002 . 2 . . . . M 9 GLY HA2 . 34639 1 60 . 1 . 1 9 9 GLY HA3 H 1 3.992 0.002 . 2 . . . . M 9 GLY HA3 . 34639 1 61 . 1 . 1 10 10 VAL H H 1 8.236 0.004 . 1 . . . . M 10 VAL H . 34639 1 62 . 1 . 1 10 10 VAL HA H 1 3.779 0.002 . 1 . . . . M 10 VAL HA . 34639 1 63 . 1 . 1 10 10 VAL HB H 1 2.270 0.002 . 1 . . . . M 10 VAL HB . 34639 1 64 . 1 . 1 10 10 VAL HG11 H 1 1.112 0.001 . . . . . . M 10 VAL HG11 . 34639 1 65 . 1 . 1 10 10 VAL HG12 H 1 1.112 0.001 . . . . . . M 10 VAL HG12 . 34639 1 66 . 1 . 1 10 10 VAL HG13 H 1 1.112 0.001 . . . . . . M 10 VAL HG13 . 34639 1 67 . 1 . 1 10 10 VAL HG21 H 1 1.002 0.002 . . . . . . M 10 VAL HG21 . 34639 1 68 . 1 . 1 10 10 VAL HG22 H 1 1.002 0.002 . . . . . . M 10 VAL HG22 . 34639 1 69 . 1 . 1 10 10 VAL HG23 H 1 1.002 0.002 . . . . . . M 10 VAL HG23 . 34639 1 70 . 1 . 1 11 11 LYS H H 1 8.386 0.002 . 1 . . . . M 11 LYS H . 34639 1 71 . 1 . 1 11 11 LYS HA H 1 4.024 0.002 . 1 . . . . M 11 LYS HA . 34639 1 72 . 1 . 1 11 11 LYS HB2 H 1 2.003 0.004 . . . . . . M 11 LYS HB2 . 34639 1 73 . 1 . 1 11 11 LYS HB3 H 1 1.942 0.002 . . . . . . M 11 LYS HB3 . 34639 1 74 . 1 . 1 11 11 LYS HG2 H 1 1.485 0.002 . 2 . . . . M 11 LYS HG2 . 34639 1 75 . 1 . 1 11 11 LYS HG3 H 1 1.485 0.002 . 2 . . . . M 11 LYS HG3 . 34639 1 76 . 1 . 1 11 11 LYS HD2 H 1 1.736 0.006 . . . . . . M 11 LYS HD2 . 34639 1 77 . 1 . 1 11 11 LYS HD3 H 1 1.736 0.006 . . . . . . M 11 LYS HD3 . 34639 1 78 . 1 . 1 11 11 LYS HE2 H 1 2.990 0.000 . 2 . . . . M 11 LYS HE2 . 34639 1 79 . 1 . 1 11 11 LYS HE3 H 1 2.990 0.000 . 2 . . . . M 11 LYS HE3 . 34639 1 80 . 1 . 1 12 12 THR H H 1 7.887 0.001 . 1 . . . . M 12 THR H . 34639 1 81 . 1 . 1 12 12 THR HA H 1 4.414 0.008 . 1 . . . . M 12 THR HA . 34639 1 82 . 1 . 1 12 12 THR HB H 1 3.968 0.001 . 1 . . . . M 12 THR HB . 34639 1 83 . 1 . 1 12 12 THR HG21 H 1 1.318 0.002 . 2 . . . . M 12 THR HG21 . 34639 1 84 . 1 . 1 12 12 THR HG22 H 1 1.318 0.002 . 2 . . . . M 12 THR HG22 . 34639 1 85 . 1 . 1 12 12 THR HG23 H 1 1.318 0.002 . 2 . . . . M 12 THR HG23 . 34639 1 86 . 1 . 1 13 13 ALA H H 1 8.112 0.002 . 1 . . . . M 13 ALA H . 34639 1 87 . 1 . 1 13 13 ALA HA H 1 4.205 0.002 . 1 . . . . M 13 ALA HA . 34639 1 88 . 1 . 1 13 13 ALA HB1 H 1 1.584 0.001 . 1 . . . . M 13 ALA HB1 . 34639 1 89 . 1 . 1 13 13 ALA HB2 H 1 1.584 0.001 . 1 . . . . M 13 ALA HB2 . 34639 1 90 . 1 . 1 13 13 ALA HB3 H 1 1.584 0.001 . 1 . . . . M 13 ALA HB3 . 34639 1 91 . 1 . 1 14 14 LEU H H 1 8.524 0.007 . 1 . . . . M 14 LEU H . 34639 1 92 . 1 . 1 14 14 LEU HA H 1 4.192 0.008 . 1 . . . . M 14 LEU HA . 34639 1 93 . 1 . 1 14 14 LEU HB2 H 1 1.857 0.002 . 2 . . . . M 14 LEU HB2 . 34639 1 94 . 1 . 1 14 14 LEU HB3 H 1 1.857 0.002 . 2 . . . . M 14 LEU HB3 . 34639 1 95 . 1 . 1 14 14 LEU HG H 1 1.670 0.001 . 1 . . . . M 14 LEU HG . 34639 1 96 . 1 . 1 14 14 LEU HD11 H 1 1.018 0.002 . 2 . . . . M 14 LEU HD11 . 34639 1 97 . 1 . 1 14 14 LEU HD12 H 1 1.018 0.002 . 2 . . . . M 14 LEU HD12 . 34639 1 98 . 1 . 1 14 14 LEU HD13 H 1 1.018 0.002 . 2 . . . . M 14 LEU HD13 . 34639 1 99 . 1 . 1 14 14 LEU HD21 H 1 1.018 0.002 . 2 . . . . M 14 LEU HD21 . 34639 1 100 . 1 . 1 14 14 LEU HD22 H 1 1.018 0.002 . 2 . . . . M 14 LEU HD22 . 34639 1 101 . 1 . 1 14 14 LEU HD23 H 1 1.018 0.002 . 2 . . . . M 14 LEU HD23 . 34639 1 102 . 1 . 1 15 15 LYS H H 1 8.091 0.001 . 1 . . . . M 15 LYS H . 34639 1 103 . 1 . 1 15 15 LYS HA H 1 4.039 0.003 . 1 . . . . M 15 LYS HA . 34639 1 104 . 1 . 1 15 15 LYS HB2 H 1 2.024 0.006 . . . . . . M 15 LYS HB2 . 34639 1 105 . 1 . 1 15 15 LYS HB3 H 1 1.979 0.003 . . . . . . M 15 LYS HB3 . 34639 1 106 . 1 . 1 15 15 LYS HG2 H 1 1.507 0.005 . 2 . . . . M 15 LYS HG2 . 34639 1 107 . 1 . 1 15 15 LYS HG3 H 1 1.507 0.005 . 2 . . . . M 15 LYS HG3 . 34639 1 108 . 1 . 1 15 15 LYS HD2 H 1 1.738 0.000 . 2 . . . . M 15 LYS HD2 . 34639 1 109 . 1 . 1 15 15 LYS HD3 H 1 1.738 0.000 . 2 . . . . M 15 LYS HD3 . 34639 1 110 . 1 . 1 15 15 LYS HE2 H 1 3.010 0.002 . 2 . . . . M 15 LYS HE2 . 34639 1 111 . 1 . 1 15 15 LYS HE3 H 1 3.010 0.002 . 2 . . . . M 15 LYS HE3 . 34639 1 112 . 1 . 1 16 16 GLY H H 1 8.078 0.003 . 1 . . . . M 16 GLY H . 34639 1 113 . 1 . 1 16 16 GLY HA2 H 1 3.924 0.004 . 2 . . . . M 16 GLY HA2 . 34639 1 114 . 1 . 1 16 16 GLY HA3 H 1 3.924 0.004 . 2 . . . . M 16 GLY HA3 . 34639 1 115 . 1 . 1 17 17 ALA H H 1 8.116 0.002 . 1 . . . . M 17 ALA H . 34639 1 116 . 1 . 1 17 17 ALA HA H 1 4.248 0.003 . 1 . . . . M 17 ALA HA . 34639 1 117 . 1 . 1 17 17 ALA HB1 H 1 1.580 0.003 . 1 . . . . M 17 ALA HB1 . 34639 1 118 . 1 . 1 17 17 ALA HB2 H 1 1.580 0.003 . 1 . . . . M 17 ALA HB2 . 34639 1 119 . 1 . 1 17 17 ALA HB3 H 1 1.580 0.003 . 1 . . . . M 17 ALA HB3 . 34639 1 120 . 1 . 1 18 18 LEU H H 1 7.991 0.001 . 1 . . . . M 18 LEU H . 34639 1 121 . 1 . 1 18 18 LEU HA H 1 4.080 0.004 . 1 . . . . M 18 LEU HA . 34639 1 122 . 1 . 1 18 18 LEU HB2 H 1 2.030 0.003 . . . . . . M 18 LEU HB2 . 34639 1 123 . 1 . 1 18 18 LEU HB3 H 1 1.610 0.002 . . . . . . M 18 LEU HB3 . 34639 1 124 . 1 . 1 18 18 LEU HG H 1 1.502 0.002 . 1 . . . . M 18 LEU HG . 34639 1 125 . 1 . 1 18 18 LEU HD11 H 1 0.919 0.006 . 2 . . . . M 18 LEU HD11 . 34639 1 126 . 1 . 1 18 18 LEU HD12 H 1 0.919 0.006 . 2 . . . . M 18 LEU HD12 . 34639 1 127 . 1 . 1 18 18 LEU HD13 H 1 0.919 0.006 . 2 . . . . M 18 LEU HD13 . 34639 1 128 . 1 . 1 18 18 LEU HD21 H 1 0.919 0.006 . 2 . . . . M 18 LEU HD21 . 34639 1 129 . 1 . 1 18 18 LEU HD22 H 1 0.919 0.006 . 2 . . . . M 18 LEU HD22 . 34639 1 130 . 1 . 1 18 18 LEU HD23 H 1 0.919 0.006 . 2 . . . . M 18 LEU HD23 . 34639 1 131 . 1 . 1 19 19 LYS H H 1 8.378 0.001 . 1 . . . . M 19 LYS H . 34639 1 132 . 1 . 1 19 19 LYS HA H 1 4.175 0.003 . 1 . . . . M 19 LYS HA . 34639 1 133 . 1 . 1 19 19 LYS HB2 H 1 1.916 0.001 . 2 . . . . M 19 LYS HB2 . 34639 1 134 . 1 . 1 19 19 LYS HB3 H 1 1.916 0.001 . 2 . . . . M 19 LYS HB3 . 34639 1 135 . 1 . 1 19 19 LYS HG2 H 1 1.617 0.002 . 2 . . . . M 19 LYS HG2 . 34639 1 136 . 1 . 1 19 19 LYS HG3 H 1 1.617 0.002 . 2 . . . . M 19 LYS HG3 . 34639 1 137 . 1 . 1 19 19 LYS HD2 H 1 1.729 0.000 . 2 . . . . M 19 LYS HD2 . 34639 1 138 . 1 . 1 19 19 LYS HD3 H 1 1.729 0.000 . 2 . . . . M 19 LYS HD3 . 34639 1 139 . 1 . 1 20 20 GLU H H 1 8.041 0.001 . 1 . . . . M 20 GLU H . 34639 1 140 . 1 . 1 20 20 GLU HA H 1 4.158 0.006 . 1 . . . . M 20 GLU HA . 34639 1 141 . 1 . 1 20 20 GLU HB2 H 1 2.308 0.004 . . . . . . M 20 GLU HB2 . 34639 1 142 . 1 . 1 20 20 GLU HB3 H 1 2.266 0.003 . . . . . . M 20 GLU HB3 . 34639 1 143 . 1 . 1 20 20 GLU HG2 H 1 2.557 0.002 . . . . . . M 20 GLU HG2 . 34639 1 144 . 1 . 1 20 20 GLU HG3 H 1 2.528 0.002 . . . . . . M 20 GLU HG3 . 34639 1 145 . 1 . 1 21 21 LEU H H 1 8.467 0.003 . 1 . . . . M 21 LEU H . 34639 1 146 . 1 . 1 21 21 LEU HA H 1 4.182 0.004 . 1 . . . . M 21 LEU HA . 34639 1 147 . 1 . 1 21 21 LEU HB2 H 1 1.915 0.008 . . . . . . M 21 LEU HB2 . 34639 1 148 . 1 . 1 21 21 LEU HB3 H 1 1.758 0.002 . . . . . . M 21 LEU HB3 . 34639 1 149 . 1 . 1 21 21 LEU HG H 1 1.819 0.003 . 1 . . . . M 21 LEU HG . 34639 1 150 . 1 . 1 21 21 LEU HD11 H 1 0.963 0.012 . 2 . . . . M 21 LEU HD11 . 34639 1 151 . 1 . 1 21 21 LEU HD12 H 1 0.963 0.012 . 2 . . . . M 21 LEU HD12 . 34639 1 152 . 1 . 1 21 21 LEU HD13 H 1 0.963 0.012 . 2 . . . . M 21 LEU HD13 . 34639 1 153 . 1 . 1 21 21 LEU HD21 H 1 0.963 0.012 . 2 . . . . M 21 LEU HD21 . 34639 1 154 . 1 . 1 21 21 LEU HD22 H 1 0.963 0.012 . 2 . . . . M 21 LEU HD22 . 34639 1 155 . 1 . 1 21 21 LEU HD23 H 1 0.963 0.012 . 2 . . . . M 21 LEU HD23 . 34639 1 156 . 1 . 1 22 22 ALA H H 1 8.503 0.002 . 1 . . . . M 22 ALA H . 34639 1 157 . 1 . 1 22 22 ALA HA H 1 4.203 0.002 . 1 . . . . M 22 ALA HA . 34639 1 158 . 1 . 1 22 22 ALA HB1 H 1 1.547 0.002 . 1 . . . . M 22 ALA HB1 . 34639 1 159 . 1 . 1 22 22 ALA HB2 H 1 1.547 0.002 . 1 . . . . M 22 ALA HB2 . 34639 1 160 . 1 . 1 22 22 ALA HB3 H 1 1.547 0.002 . 1 . . . . M 22 ALA HB3 . 34639 1 161 . 1 . 1 23 23 SER H H 1 7.925 0.002 . 1 . . . . M 23 SER H . 34639 1 162 . 1 . 1 23 23 SER HA H 1 4.397 0.001 . 1 . . . . M 23 SER HA . 34639 1 163 . 1 . 1 23 23 SER HB2 H 1 4.088 0.002 . . . . . . M 23 SER HB2 . 34639 1 164 . 1 . 1 23 23 SER HB3 H 1 4.049 0.003 . . . . . . M 23 SER HB3 . 34639 1 165 . 1 . 1 24 24 THR H H 1 7.781 0.003 . 1 . . . . M 24 THR H . 34639 1 166 . 1 . 1 24 24 THR HA H 1 4.231 0.003 . 1 . . . . M 24 THR HA . 34639 1 167 . 1 . 1 24 24 THR HB H 1 4.198 0.001 . 1 . . . . M 24 THR HB . 34639 1 168 . 1 . 1 24 24 THR HG21 H 1 1.142 0.001 . 2 . . . . M 24 THR HG21 . 34639 1 169 . 1 . 1 24 24 THR HG22 H 1 1.142 0.001 . 2 . . . . M 24 THR HG22 . 34639 1 170 . 1 . 1 24 24 THR HG23 H 1 1.142 0.001 . 2 . . . . M 24 THR HG23 . 34639 1 171 . 1 . 1 25 25 TYR H H 1 7.827 0.004 . 1 . . . . M 25 TYR H . 34639 1 172 . 1 . 1 25 25 TYR HA H 1 4.586 0.001 . 1 . . . . M 25 TYR HA . 34639 1 173 . 1 . 1 25 25 TYR HB2 H 1 3.188 0.005 . . . . . . M 25 TYR HB2 . 34639 1 174 . 1 . 1 25 25 TYR HB3 H 1 3.002 0.006 . . . . . . M 25 TYR HB3 . 34639 1 175 . 1 . 1 25 25 TYR HD1 H 1 7.198 0.002 . 3 . . . . M 25 TYR HD1 . 34639 1 176 . 1 . 1 25 25 TYR HD2 H 1 7.198 0.002 . 3 . . . . M 25 TYR HD2 . 34639 1 177 . 1 . 1 25 25 TYR HE1 H 1 6.837 0.002 . 3 . . . . M 25 TYR HE1 . 34639 1 178 . 1 . 1 25 25 TYR HE2 H 1 6.837 0.002 . 3 . . . . M 25 TYR HE2 . 34639 1 179 . 1 . 1 26 26 ALA H H 1 7.812 0.004 . 1 . . . . M 26 ALA H . 34639 1 180 . 1 . 1 26 26 ALA HA H 1 4.390 0.000 . 1 . . . . M 26 ALA HA . 34639 1 181 . 1 . 1 26 26 ALA HB1 H 1 1.438 0.002 . 1 . . . . M 26 ALA HB1 . 34639 1 182 . 1 . 1 26 26 ALA HB2 H 1 1.438 0.002 . 1 . . . . M 26 ALA HB2 . 34639 1 183 . 1 . 1 26 26 ALA HB3 H 1 1.438 0.002 . 1 . . . . M 26 ALA HB3 . 34639 1 184 . 1 . 1 27 27 ASN H H 1 7.806 0.003 . 1 . . . . M 27 ASN H . 34639 1 185 . 1 . 1 27 27 ASN HA H 1 4.692 0.000 . 1 . . . . M 27 ASN HA . 34639 1 186 . 1 . 1 27 27 ASN HB2 H 1 2.877 0.005 . . . . . . M 27 ASN HB2 . 34639 1 187 . 1 . 1 27 27 ASN HB3 H 1 2.813 0.006 . . . . . . M 27 ASN HB3 . 34639 1 stop_ save_