data_30648 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30648 _Entry.Title ; Dg3b ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-25 _Entry.Accession_date 2019-07-25 _Entry.Last_release_date 2019-07-29 _Entry.Original_release_date 2019-07-29 _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 _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' 30648 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 A. Agwa A. J. . . 30648 2 C. Schroeder C. . . . 30648 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID assassin-fly . 30648 defensin . 30648 disulfide-rich . 30648 'ultra-stable peptide' . 30648 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30648 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 108 30648 '15N chemical shifts' 39 30648 '1H chemical shifts' 253 30648 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 2 . . 2022-07-06 2019-07-25 update BMRB 'update entry citation' 30648 1 . . 2020-01-17 2019-07-25 original author 'original release' 30648 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PX8 . 30648 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30648 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31870846 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Weaponisation 'on the fly': Convergent recruitment of knottin and defensin peptide scaffolds into the venom of predatory assassin flies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Insect Biochem. Mol. Biol.' _Citation.Journal_name_full 'Insect biochemistry and molecular biology' _Citation.Journal_volume 118 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0240 _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 103310 _Citation.Page_last 103310 _Citation.Year 2020 _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 Jiayi Jin J. . . . 30648 1 2 Akello Agwa A. J. . . 30648 1 3 Tibor Szanto T. G. . . 30648 1 4 Agota Csoti A. . . . 30648 1 5 Gyorgy Panyi G. . . . 30648 1 6 Christina Schroeder C. I. . . 30648 1 7 Andrew Walker A. A. . . 30648 1 8 Glenn King G. F. . . 30648 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30648 _Assembly.ID 1 _Assembly.Name 'Venom polypeptide' _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 . . . . . . 30648 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 30648 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 30648 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 30648 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30648 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GITCDLIGNERLCVVHCLAK GFRGGWCDSRKVCNCRR ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4147.926 _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 . 30648 1 2 . ILE . 30648 1 3 . THR . 30648 1 4 . CYS . 30648 1 5 . ASP . 30648 1 6 . LEU . 30648 1 7 . ILE . 30648 1 8 . GLY . 30648 1 9 . ASN . 30648 1 10 . GLU . 30648 1 11 . ARG . 30648 1 12 . LEU . 30648 1 13 . CYS . 30648 1 14 . VAL . 30648 1 15 . VAL . 30648 1 16 . HIS . 30648 1 17 . CYS . 30648 1 18 . LEU . 30648 1 19 . ALA . 30648 1 20 . LYS . 30648 1 21 . GLY . 30648 1 22 . PHE . 30648 1 23 . ARG . 30648 1 24 . GLY . 30648 1 25 . GLY . 30648 1 26 . TRP . 30648 1 27 . CYS . 30648 1 28 . ASP . 30648 1 29 . SER . 30648 1 30 . ARG . 30648 1 31 . LYS . 30648 1 32 . VAL . 30648 1 33 . CYS . 30648 1 34 . ASN . 30648 1 35 . CYS . 30648 1 36 . ARG . 30648 1 37 . ARG . 30648 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 30648 1 . ILE 2 2 30648 1 . THR 3 3 30648 1 . CYS 4 4 30648 1 . ASP 5 5 30648 1 . LEU 6 6 30648 1 . ILE 7 7 30648 1 . GLY 8 8 30648 1 . ASN 9 9 30648 1 . GLU 10 10 30648 1 . ARG 11 11 30648 1 . LEU 12 12 30648 1 . CYS 13 13 30648 1 . VAL 14 14 30648 1 . VAL 15 15 30648 1 . HIS 16 16 30648 1 . CYS 17 17 30648 1 . LEU 18 18 30648 1 . ALA 19 19 30648 1 . LYS 20 20 30648 1 . GLY 21 21 30648 1 . PHE 22 22 30648 1 . ARG 23 23 30648 1 . GLY 24 24 30648 1 . GLY 25 25 30648 1 . TRP 26 26 30648 1 . CYS 27 27 30648 1 . ASP 28 28 30648 1 . SER 29 29 30648 1 . ARG 30 30 30648 1 . LYS 31 31 30648 1 . VAL 32 32 30648 1 . CYS 33 33 30648 1 . ASN 34 34 30648 1 . CYS 35 35 30648 1 . ARG 36 36 30648 1 . ARG 37 37 30648 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 30648 _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 . 2488630 organism . 'Dolopus genitalis' 'Dolopus genitalis' . . Eukaryota Metazoa Dolopus genitalis . . . . . . . . . . . . . 30648 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 30648 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30648 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30648 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL 0 Dg3b, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Dg3b 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30648 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 30648 _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 . M 30648 1 pH 4 . pH 30648 1 pressure 1 . Pa 30648 1 temperature 298 . K 30648 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30648 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30648 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30648 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30648 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30648 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30648 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30648 _Software.ID 3 _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 'Guntert, Mumenthaler and Wuthrich' . . 30648 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30648 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30648 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30648 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30648 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 30648 _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 30648 _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 . . . 30648 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 30648 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30648 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30648 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30648 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30648 1 5 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30648 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 30648 _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 4.78 internal direct 0.1 . . . . . 30648 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 30648 _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 TOCSY' . . . 30648 1 2 '2D 1H-1H NOESY' . . . 30648 1 3 '2D 1H-13C HSQC' . . . 30648 1 4 '2D 1H-15N HSQC' . . . 30648 1 5 '2D DQF-COSY' . . . 30648 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 3.851 0.007 . . . . . . A 1 GLY HA2 . 30648 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.851 0.007 . . . . . . A 1 GLY HA3 . 30648 1 3 . 1 . 1 1 1 GLY CA C 13 43.020 0.000 . . . . . . A 1 GLY CA . 30648 1 4 . 1 . 1 2 2 ILE H H 1 8.479 0.001 . . . . . . A 2 ILE H . 30648 1 5 . 1 . 1 2 2 ILE HA H 1 4.287 0.003 . . . . . . A 2 ILE HA . 30648 1 6 . 1 . 1 2 2 ILE HB H 1 1.798 0.003 . . . . . . A 2 ILE HB . 30648 1 7 . 1 . 1 2 2 ILE HG12 H 1 1.263 0.002 . . . . . . A 2 ILE HG12 . 30648 1 8 . 1 . 1 2 2 ILE HG13 H 1 1.050 0.005 . . . . . . A 2 ILE HG13 . 30648 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.794 0.003 . . . . . . A 2 ILE HG21 . 30648 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.794 0.003 . . . . . . A 2 ILE HG22 . 30648 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.794 0.003 . . . . . . A 2 ILE HG23 . 30648 1 12 . 1 . 1 2 2 ILE HD11 H 1 0.718 0.005 . . . . . . A 2 ILE HD11 . 30648 1 13 . 1 . 1 2 2 ILE HD12 H 1 0.718 0.005 . . . . . . A 2 ILE HD12 . 30648 1 14 . 1 . 1 2 2 ILE HD13 H 1 0.718 0.005 . . . . . . A 2 ILE HD13 . 30648 1 15 . 1 . 1 2 2 ILE CA C 13 62.589 0.000 . . . . . . A 2 ILE CA . 30648 1 16 . 1 . 1 2 2 ILE CB C 13 38.988 0.000 . . . . . . A 2 ILE CB . 30648 1 17 . 1 . 1 2 2 ILE CG1 C 13 27.064 0.018 . . . . . . A 2 ILE CG1 . 30648 1 18 . 1 . 1 2 2 ILE CG2 C 13 17.394 0.000 . . . . . . A 2 ILE CG2 . 30648 1 19 . 1 . 1 2 2 ILE CD1 C 13 12.911 0.000 . . . . . . A 2 ILE CD1 . 30648 1 20 . 1 . 1 2 2 ILE N N 15 116.747 0.000 . . . . . . A 2 ILE N . 30648 1 21 . 1 . 1 3 3 THR H H 1 8.174 0.002 . . . . . . A 3 THR H . 30648 1 22 . 1 . 1 3 3 THR HA H 1 4.306 0.006 . . . . . . A 3 THR HA . 30648 1 23 . 1 . 1 3 3 THR HB H 1 4.073 0.004 . . . . . . A 3 THR HB . 30648 1 24 . 1 . 1 3 3 THR HG21 H 1 1.113 0.002 . . . . . . A 3 THR HG21 . 30648 1 25 . 1 . 1 3 3 THR HG22 H 1 1.113 0.002 . . . . . . A 3 THR HG22 . 30648 1 26 . 1 . 1 3 3 THR HG23 H 1 1.113 0.002 . . . . . . A 3 THR HG23 . 30648 1 27 . 1 . 1 3 3 THR CA C 13 58.417 0.000 . . . . . . A 3 THR CA . 30648 1 28 . 1 . 1 3 3 THR CB C 13 69.856 0.000 . . . . . . A 3 THR CB . 30648 1 29 . 1 . 1 3 3 THR CG2 C 13 21.830 0.000 . . . . . . A 3 THR CG2 . 30648 1 30 . 1 . 1 3 3 THR N N 15 117.859 0.000 . . . . . . A 3 THR N . 30648 1 31 . 1 . 1 4 4 CYS H H 1 8.483 0.001 . . . . . . A 4 CYS H . 30648 1 32 . 1 . 1 4 4 CYS HA H 1 4.805 0.001 . . . . . . A 4 CYS HA . 30648 1 33 . 1 . 1 4 4 CYS HB2 H 1 3.137 0.003 . . . . . . A 4 CYS HB2 . 30648 1 34 . 1 . 1 4 4 CYS HB3 H 1 2.937 0.002 . . . . . . A 4 CYS HB3 . 30648 1 35 . 1 . 1 4 4 CYS CA C 13 54.807 0.000 . . . . . . A 4 CYS CA . 30648 1 36 . 1 . 1 4 4 CYS CB C 13 41.992 0.012 . . . . . . A 4 CYS CB . 30648 1 37 . 1 . 1 4 4 CYS N N 15 119.163 0.000 . . . . . . A 4 CYS N . 30648 1 38 . 1 . 1 5 5 ASP H H 1 8.347 0.003 . . . . . . A 5 ASP H . 30648 1 39 . 1 . 1 5 5 ASP HA H 1 4.579 0.004 . . . . . . A 5 ASP HA . 30648 1 40 . 1 . 1 5 5 ASP HB2 H 1 2.793 0.006 . . . . . . A 5 ASP HB2 . 30648 1 41 . 1 . 1 5 5 ASP HB3 H 1 2.793 0.006 . . . . . . A 5 ASP HB3 . 30648 1 42 . 1 . 1 5 5 ASP CA C 13 54.447 0.000 . . . . . . A 5 ASP CA . 30648 1 43 . 1 . 1 5 5 ASP CB C 13 40.254 0.000 . . . . . . A 5 ASP CB . 30648 1 44 . 1 . 1 5 5 ASP N N 15 119.203 0.000 . . . . . . A 5 ASP N . 30648 1 45 . 1 . 1 6 6 LEU H H 1 8.001 0.002 . . . . . . A 6 LEU H . 30648 1 46 . 1 . 1 6 6 LEU HA H 1 4.452 0.004 . . . . . . A 6 LEU HA . 30648 1 47 . 1 . 1 6 6 LEU HB2 H 1 1.659 0.005 . . . . . . A 6 LEU HB2 . 30648 1 48 . 1 . 1 6 6 LEU HB3 H 1 1.659 0.005 . . . . . . A 6 LEU HB3 . 30648 1 49 . 1 . 1 6 6 LEU HG H 1 1.578 0.003 . . . . . . A 6 LEU HG . 30648 1 50 . 1 . 1 6 6 LEU HD11 H 1 0.905 0.003 . . . . . . A 6 LEU HD11 . 30648 1 51 . 1 . 1 6 6 LEU HD12 H 1 0.905 0.003 . . . . . . A 6 LEU HD12 . 30648 1 52 . 1 . 1 6 6 LEU HD13 H 1 0.905 0.003 . . . . . . A 6 LEU HD13 . 30648 1 53 . 1 . 1 6 6 LEU HD21 H 1 0.905 0.003 . . . . . . A 6 LEU HD21 . 30648 1 54 . 1 . 1 6 6 LEU HD22 H 1 0.905 0.003 . . . . . . A 6 LEU HD22 . 30648 1 55 . 1 . 1 6 6 LEU HD23 H 1 0.905 0.003 . . . . . . A 6 LEU HD23 . 30648 1 56 . 1 . 1 6 6 LEU CA C 13 54.727 0.000 . . . . . . A 6 LEU CA . 30648 1 57 . 1 . 1 6 6 LEU CB C 13 42.910 0.000 . . . . . . A 6 LEU CB . 30648 1 58 . 1 . 1 6 6 LEU CG C 13 26.699 0.000 . . . . . . A 6 LEU CG . 30648 1 59 . 1 . 1 6 6 LEU CD1 C 13 24.870 0.000 . . . . . . A 6 LEU CD1 . 30648 1 60 . 1 . 1 6 6 LEU CD2 C 13 24.870 0.000 . . . . . . A 6 LEU CD2 . 30648 1 61 . 1 . 1 6 6 LEU N N 15 119.968 0.000 . . . . . . A 6 LEU N . 30648 1 62 . 1 . 1 7 7 ILE H H 1 8.180 0.002 . . . . . . A 7 ILE H . 30648 1 63 . 1 . 1 7 7 ILE HA H 1 3.969 0.002 . . . . . . A 7 ILE HA . 30648 1 64 . 1 . 1 7 7 ILE HB H 1 1.826 0.001 . . . . . . A 7 ILE HB . 30648 1 65 . 1 . 1 7 7 ILE HG12 H 1 1.515 0.004 . . . . . . A 7 ILE HG12 . 30648 1 66 . 1 . 1 7 7 ILE HG13 H 1 1.201 0.003 . . . . . . A 7 ILE HG13 . 30648 1 67 . 1 . 1 7 7 ILE HG21 H 1 0.916 0.003 . . . . . . A 7 ILE HG21 . 30648 1 68 . 1 . 1 7 7 ILE HG22 H 1 0.916 0.003 . . . . . . A 7 ILE HG22 . 30648 1 69 . 1 . 1 7 7 ILE HG23 H 1 0.916 0.003 . . . . . . A 7 ILE HG23 . 30648 1 70 . 1 . 1 7 7 ILE HD11 H 1 0.872 0.001 . . . . . . A 7 ILE HD11 . 30648 1 71 . 1 . 1 7 7 ILE HD12 H 1 0.872 0.001 . . . . . . A 7 ILE HD12 . 30648 1 72 . 1 . 1 7 7 ILE HD13 H 1 0.872 0.001 . . . . . . A 7 ILE HD13 . 30648 1 73 . 1 . 1 7 7 ILE CA C 13 62.189 0.000 . . . . . . A 7 ILE CA . 30648 1 74 . 1 . 1 7 7 ILE CB C 13 38.111 0.000 . . . . . . A 7 ILE CB . 30648 1 75 . 1 . 1 7 7 ILE CG1 C 13 27.942 0.048 . . . . . . A 7 ILE CG1 . 30648 1 76 . 1 . 1 7 7 ILE CG2 C 13 17.298 0.000 . . . . . . A 7 ILE CG2 . 30648 1 77 . 1 . 1 7 7 ILE CD1 C 13 12.964 0.000 . . . . . . A 7 ILE CD1 . 30648 1 78 . 1 . 1 7 7 ILE N N 15 121.452 0.000 . . . . . . A 7 ILE N . 30648 1 79 . 1 . 1 8 8 GLY H H 1 8.589 0.003 . . . . . . A 8 GLY H . 30648 1 80 . 1 . 1 8 8 GLY HA2 H 1 3.686 0.002 . . . . . . A 8 GLY HA2 . 30648 1 81 . 1 . 1 8 8 GLY HA3 H 1 4.173 0.003 . . . . . . A 8 GLY HA3 . 30648 1 82 . 1 . 1 8 8 GLY CA C 13 45.245 0.032 . . . . . . A 8 GLY CA . 30648 1 83 . 1 . 1 8 8 GLY N N 15 112.447 0.000 . . . . . . A 8 GLY N . 30648 1 84 . 1 . 1 9 9 ASN H H 1 8.174 0.001 . . . . . . A 9 ASN H . 30648 1 85 . 1 . 1 9 9 ASN HA H 1 4.832 0.007 . . . . . . A 9 ASN HA . 30648 1 86 . 1 . 1 9 9 ASN HB2 H 1 3.043 0.003 . . . . . . A 9 ASN HB2 . 30648 1 87 . 1 . 1 9 9 ASN HB3 H 1 2.833 0.002 . . . . . . A 9 ASN HB3 . 30648 1 88 . 1 . 1 9 9 ASN HD21 H 1 7.714 0.008 . . . . . . A 9 ASN HD21 . 30648 1 89 . 1 . 1 9 9 ASN HD22 H 1 6.936 0.006 . . . . . . A 9 ASN HD22 . 30648 1 90 . 1 . 1 9 9 ASN CA C 13 53.184 0.000 . . . . . . A 9 ASN CA . 30648 1 91 . 1 . 1 9 9 ASN CB C 13 38.487 0.016 . . . . . . A 9 ASN CB . 30648 1 92 . 1 . 1 9 9 ASN N N 15 119.869 0.000 . . . . . . A 9 ASN N . 30648 1 93 . 1 . 1 9 9 ASN ND2 N 15 112.131 0.007 . . . . . . A 9 ASN ND2 . 30648 1 94 . 1 . 1 10 10 GLU H H 1 8.575 0.002 . . . . . . A 10 GLU H . 30648 1 95 . 1 . 1 10 10 GLU HA H 1 4.395 0.003 . . . . . . A 10 GLU HA . 30648 1 96 . 1 . 1 10 10 GLU HB2 H 1 2.266 0.003 . . . . . . A 10 GLU HB2 . 30648 1 97 . 1 . 1 10 10 GLU HB3 H 1 2.083 0.003 . . . . . . A 10 GLU HB3 . 30648 1 98 . 1 . 1 10 10 GLU HG2 H 1 2.533 0.004 . . . . . . A 10 GLU HG2 . 30648 1 99 . 1 . 1 10 10 GLU HG3 H 1 2.533 0.004 . . . . . . A 10 GLU HG3 . 30648 1 100 . 1 . 1 10 10 GLU CA C 13 56.981 0.000 . . . . . . A 10 GLU CA . 30648 1 101 . 1 . 1 10 10 GLU CB C 13 29.124 0.019 . . . . . . A 10 GLU CB . 30648 1 102 . 1 . 1 10 10 GLU CG C 13 33.729 0.000 . . . . . . A 10 GLU CG . 30648 1 103 . 1 . 1 10 10 GLU N N 15 122.610 0.000 . . . . . . A 10 GLU N . 30648 1 104 . 1 . 1 11 11 ARG H H 1 8.372 0.003 . . . . . . A 11 ARG H . 30648 1 105 . 1 . 1 11 11 ARG HA H 1 4.060 0.003 . . . . . . A 11 ARG HA . 30648 1 106 . 1 . 1 11 11 ARG HB2 H 1 1.984 0.005 . . . . . . A 11 ARG HB2 . 30648 1 107 . 1 . 1 11 11 ARG HB3 H 1 1.916 0.006 . . . . . . A 11 ARG HB3 . 30648 1 108 . 1 . 1 11 11 ARG HG2 H 1 1.729 0.002 . . . . . . A 11 ARG HG2 . 30648 1 109 . 1 . 1 11 11 ARG HG3 H 1 1.665 0.002 . . . . . . A 11 ARG HG3 . 30648 1 110 . 1 . 1 11 11 ARG HD2 H 1 3.253 0.002 . . . . . . A 11 ARG HD2 . 30648 1 111 . 1 . 1 11 11 ARG HD3 H 1 3.253 0.002 . . . . . . A 11 ARG HD3 . 30648 1 112 . 1 . 1 11 11 ARG HE H 1 7.293 0.003 . . . . . . A 11 ARG HE . 30648 1 113 . 1 . 1 11 11 ARG CA C 13 59.525 0.000 . . . . . . A 11 ARG CA . 30648 1 114 . 1 . 1 11 11 ARG CB C 13 29.930 0.000 . . . . . . A 11 ARG CB . 30648 1 115 . 1 . 1 11 11 ARG CG C 13 28.073 0.017 . . . . . . A 11 ARG CG . 30648 1 116 . 1 . 1 11 11 ARG CD C 13 42.914 0.000 . . . . . . A 11 ARG CD . 30648 1 117 . 1 . 1 11 11 ARG N N 15 125.151 0.000 . . . . . . A 11 ARG N . 30648 1 118 . 1 . 1 12 12 LEU H H 1 8.124 0.003 . . . . . . A 12 LEU H . 30648 1 119 . 1 . 1 12 12 LEU HA H 1 4.083 0.003 . . . . . . A 12 LEU HA . 30648 1 120 . 1 . 1 12 12 LEU HB2 H 1 1.854 0.002 . . . . . . A 12 LEU HB2 . 30648 1 121 . 1 . 1 12 12 LEU HB3 H 1 1.483 0.003 . . . . . . A 12 LEU HB3 . 30648 1 122 . 1 . 1 12 12 LEU HG H 1 1.667 0.003 . . . . . . A 12 LEU HG . 30648 1 123 . 1 . 1 12 12 LEU HD11 H 1 0.965 0.002 . . . . . . A 12 LEU HD11 . 30648 1 124 . 1 . 1 12 12 LEU HD12 H 1 0.965 0.002 . . . . . . A 12 LEU HD12 . 30648 1 125 . 1 . 1 12 12 LEU HD13 H 1 0.965 0.002 . . . . . . A 12 LEU HD13 . 30648 1 126 . 1 . 1 12 12 LEU HD21 H 1 0.898 0.002 . . . . . . A 12 LEU HD21 . 30648 1 127 . 1 . 1 12 12 LEU HD22 H 1 0.898 0.002 . . . . . . A 12 LEU HD22 . 30648 1 128 . 1 . 1 12 12 LEU HD23 H 1 0.898 0.002 . . . . . . A 12 LEU HD23 . 30648 1 129 . 1 . 1 12 12 LEU CA C 13 57.765 0.000 . . . . . . A 12 LEU CA . 30648 1 130 . 1 . 1 12 12 LEU CB C 13 41.291 0.018 . . . . . . A 12 LEU CB . 30648 1 131 . 1 . 1 12 12 LEU CG C 13 27.003 0.000 . . . . . . A 12 LEU CG . 30648 1 132 . 1 . 1 12 12 LEU CD1 C 13 24.801 0.000 . . . . . . A 12 LEU CD1 . 30648 1 133 . 1 . 1 12 12 LEU CD2 C 13 24.820 0.000 . . . . . . A 12 LEU CD2 . 30648 1 134 . 1 . 1 12 12 LEU N N 15 117.286 0.000 . . . . . . A 12 LEU N . 30648 1 135 . 1 . 1 13 13 CYS H H 1 7.799 0.003 . . . . . . A 13 CYS H . 30648 1 136 . 1 . 1 13 13 CYS HA H 1 4.509 0.004 . . . . . . A 13 CYS HA . 30648 1 137 . 1 . 1 13 13 CYS HB2 H 1 3.068 0.004 . . . . . . A 13 CYS HB2 . 30648 1 138 . 1 . 1 13 13 CYS HB3 H 1 2.859 0.003 . . . . . . A 13 CYS HB3 . 30648 1 139 . 1 . 1 13 13 CYS CA C 13 57.245 0.000 . . . . . . A 13 CYS CA . 30648 1 140 . 1 . 1 13 13 CYS CB C 13 36.024 0.034 . . . . . . A 13 CYS CB . 30648 1 141 . 1 . 1 13 13 CYS N N 15 118.311 0.000 . . . . . . A 13 CYS N . 30648 1 142 . 1 . 1 14 14 VAL H H 1 7.918 0.002 . . . . . . A 14 VAL H . 30648 1 143 . 1 . 1 14 14 VAL HA H 1 3.144 0.002 . . . . . . A 14 VAL HA . 30648 1 144 . 1 . 1 14 14 VAL HB H 1 2.279 0.004 . . . . . . A 14 VAL HB . 30648 1 145 . 1 . 1 14 14 VAL HG11 H 1 1.124 0.002 . . . . . . A 14 VAL HG11 . 30648 1 146 . 1 . 1 14 14 VAL HG12 H 1 1.124 0.002 . . . . . . A 14 VAL HG12 . 30648 1 147 . 1 . 1 14 14 VAL HG13 H 1 1.124 0.002 . . . . . . A 14 VAL HG13 . 30648 1 148 . 1 . 1 14 14 VAL HG21 H 1 1.013 0.001 . . . . . . A 14 VAL HG21 . 30648 1 149 . 1 . 1 14 14 VAL HG22 H 1 1.013 0.001 . . . . . . A 14 VAL HG22 . 30648 1 150 . 1 . 1 14 14 VAL HG23 H 1 1.013 0.001 . . . . . . A 14 VAL HG23 . 30648 1 151 . 1 . 1 14 14 VAL CA C 13 68.640 0.000 . . . . . . A 14 VAL CA . 30648 1 152 . 1 . 1 14 14 VAL CB C 13 31.645 0.000 . . . . . . A 14 VAL CB . 30648 1 153 . 1 . 1 14 14 VAL CG1 C 13 22.760 0.000 . . . . . . A 14 VAL CG1 . 30648 1 154 . 1 . 1 14 14 VAL CG2 C 13 21.435 0.000 . . . . . . A 14 VAL CG2 . 30648 1 155 . 1 . 1 14 14 VAL N N 15 119.794 0.000 . . . . . . A 14 VAL N . 30648 1 156 . 1 . 1 15 15 VAL H H 1 8.404 0.004 . . . . . . A 15 VAL H . 30648 1 157 . 1 . 1 15 15 VAL HA H 1 3.647 0.002 . . . . . . A 15 VAL HA . 30648 1 158 . 1 . 1 15 15 VAL HB H 1 2.138 0.003 . . . . . . A 15 VAL HB . 30648 1 159 . 1 . 1 15 15 VAL HG11 H 1 1.123 0.002 . . . . . . A 15 VAL HG11 . 30648 1 160 . 1 . 1 15 15 VAL HG12 H 1 1.123 0.002 . . . . . . A 15 VAL HG12 . 30648 1 161 . 1 . 1 15 15 VAL HG13 H 1 1.123 0.002 . . . . . . A 15 VAL HG13 . 30648 1 162 . 1 . 1 15 15 VAL HG21 H 1 1.018 0.002 . . . . . . A 15 VAL HG21 . 30648 1 163 . 1 . 1 15 15 VAL HG22 H 1 1.018 0.002 . . . . . . A 15 VAL HG22 . 30648 1 164 . 1 . 1 15 15 VAL HG23 H 1 1.018 0.002 . . . . . . A 15 VAL HG23 . 30648 1 165 . 1 . 1 15 15 VAL CA C 13 66.956 0.000 . . . . . . A 15 VAL CA . 30648 1 166 . 1 . 1 15 15 VAL CB C 13 31.909 0.000 . . . . . . A 15 VAL CB . 30648 1 167 . 1 . 1 15 15 VAL CG1 C 13 22.176 0.000 . . . . . . A 15 VAL CG1 . 30648 1 168 . 1 . 1 15 15 VAL CG2 C 13 20.835 0.000 . . . . . . A 15 VAL CG2 . 30648 1 169 . 1 . 1 15 15 VAL N N 15 122.103 0.000 . . . . . . A 15 VAL N . 30648 1 170 . 1 . 1 16 16 HIS H H 1 8.029 0.002 . . . . . . A 16 HIS H . 30648 1 171 . 1 . 1 16 16 HIS HA H 1 4.456 0.006 . . . . . . A 16 HIS HA . 30648 1 172 . 1 . 1 16 16 HIS HB2 H 1 3.557 0.006 . . . . . . A 16 HIS HB2 . 30648 1 173 . 1 . 1 16 16 HIS HB3 H 1 3.399 0.004 . . . . . . A 16 HIS HB3 . 30648 1 174 . 1 . 1 16 16 HIS HD2 H 1 7.139 0.001 . . . . . . A 16 HIS HD2 . 30648 1 175 . 1 . 1 16 16 HIS HE1 H 1 8.712 0.000 . . . . . . A 16 HIS HE1 . 30648 1 176 . 1 . 1 16 16 HIS CA C 13 56.870 0.000 . . . . . . A 16 HIS CA . 30648 1 177 . 1 . 1 16 16 HIS CB C 13 27.879 0.005 . . . . . . A 16 HIS CB . 30648 1 178 . 1 . 1 16 16 HIS N N 15 119.332 0.000 . . . . . . A 16 HIS N . 30648 1 179 . 1 . 1 17 17 CYS H H 1 8.458 0.002 . . . . . . A 17 CYS H . 30648 1 180 . 1 . 1 17 17 CYS HA H 1 4.320 0.005 . . . . . . A 17 CYS HA . 30648 1 181 . 1 . 1 17 17 CYS HB2 H 1 2.807 0.003 . . . . . . A 17 CYS HB2 . 30648 1 182 . 1 . 1 17 17 CYS HB3 H 1 2.699 0.004 . . . . . . A 17 CYS HB3 . 30648 1 183 . 1 . 1 17 17 CYS CA C 13 57.755 0.000 . . . . . . A 17 CYS CA . 30648 1 184 . 1 . 1 17 17 CYS CB C 13 36.433 0.019 . . . . . . A 17 CYS CB . 30648 1 185 . 1 . 1 17 17 CYS N N 15 118.209 0.000 . . . . . . A 17 CYS N . 30648 1 186 . 1 . 1 18 18 LEU H H 1 8.995 0.001 . . . . . . A 18 LEU H . 30648 1 187 . 1 . 1 18 18 LEU HA H 1 4.453 0.002 . . . . . . A 18 LEU HA . 30648 1 188 . 1 . 1 18 18 LEU HB2 H 1 1.908 0.003 . . . . . . A 18 LEU HB2 . 30648 1 189 . 1 . 1 18 18 LEU HB3 H 1 1.572 0.004 . . . . . . A 18 LEU HB3 . 30648 1 190 . 1 . 1 18 18 LEU HG H 1 1.826 0.003 . . . . . . A 18 LEU HG . 30648 1 191 . 1 . 1 18 18 LEU HD11 H 1 0.886 0.002 . . . . . . A 18 LEU HD11 . 30648 1 192 . 1 . 1 18 18 LEU HD12 H 1 0.886 0.002 . . . . . . A 18 LEU HD12 . 30648 1 193 . 1 . 1 18 18 LEU HD13 H 1 0.886 0.002 . . . . . . A 18 LEU HD13 . 30648 1 194 . 1 . 1 18 18 LEU HD21 H 1 0.886 0.002 . . . . . . A 18 LEU HD21 . 30648 1 195 . 1 . 1 18 18 LEU HD22 H 1 0.886 0.002 . . . . . . A 18 LEU HD22 . 30648 1 196 . 1 . 1 18 18 LEU HD23 H 1 0.886 0.002 . . . . . . A 18 LEU HD23 . 30648 1 197 . 1 . 1 18 18 LEU CA C 13 54.497 0.000 . . . . . . A 18 LEU CA . 30648 1 198 . 1 . 1 18 18 LEU CB C 13 41.587 0.000 . . . . . . A 18 LEU CB . 30648 1 199 . 1 . 1 18 18 LEU CG C 13 27.325 0.000 . . . . . . A 18 LEU CG . 30648 1 200 . 1 . 1 18 18 LEU CD1 C 13 23.342 0.000 . . . . . . A 18 LEU CD1 . 30648 1 201 . 1 . 1 18 18 LEU CD2 C 13 23.342 0.000 . . . . . . A 18 LEU CD2 . 30648 1 202 . 1 . 1 18 18 LEU N N 15 124.014 0.000 . . . . . . A 18 LEU N . 30648 1 203 . 1 . 1 19 19 ALA H H 1 7.947 0.003 . . . . . . A 19 ALA H . 30648 1 204 . 1 . 1 19 19 ALA HA H 1 4.233 0.002 . . . . . . A 19 ALA HA . 30648 1 205 . 1 . 1 19 19 ALA HB1 H 1 1.579 0.002 . . . . . . A 19 ALA HB1 . 30648 1 206 . 1 . 1 19 19 ALA HB2 H 1 1.579 0.002 . . . . . . A 19 ALA HB2 . 30648 1 207 . 1 . 1 19 19 ALA HB3 H 1 1.579 0.002 . . . . . . A 19 ALA HB3 . 30648 1 208 . 1 . 1 19 19 ALA CA C 13 54.487 0.000 . . . . . . A 19 ALA CA . 30648 1 209 . 1 . 1 19 19 ALA CB C 13 17.787 0.000 . . . . . . A 19 ALA CB . 30648 1 210 . 1 . 1 19 19 ALA N N 15 122.041 0.000 . . . . . . A 19 ALA N . 30648 1 211 . 1 . 1 20 20 LYS H H 1 7.327 0.001 . . . . . . A 20 LYS H . 30648 1 212 . 1 . 1 20 20 LYS HA H 1 4.468 0.004 . . . . . . A 20 LYS HA . 30648 1 213 . 1 . 1 20 20 LYS HB2 H 1 2.338 0.004 . . . . . . A 20 LYS HB2 . 30648 1 214 . 1 . 1 20 20 LYS HB3 H 1 2.025 0.007 . . . . . . A 20 LYS HB3 . 30648 1 215 . 1 . 1 20 20 LYS HG2 H 1 1.492 0.005 . . . . . . A 20 LYS HG2 . 30648 1 216 . 1 . 1 20 20 LYS HG3 H 1 1.492 0.005 . . . . . . A 20 LYS HG3 . 30648 1 217 . 1 . 1 20 20 LYS HD2 H 1 1.654 0.003 . . . . . . A 20 LYS HD2 . 30648 1 218 . 1 . 1 20 20 LYS HD3 H 1 1.654 0.003 . . . . . . A 20 LYS HD3 . 30648 1 219 . 1 . 1 20 20 LYS HE2 H 1 3.067 0.005 . . . . . . A 20 LYS HE2 . 30648 1 220 . 1 . 1 20 20 LYS HE3 H 1 2.950 0.005 . . . . . . A 20 LYS HE3 . 30648 1 221 . 1 . 1 20 20 LYS CA C 13 54.737 0.000 . . . . . . A 20 LYS CA . 30648 1 222 . 1 . 1 20 20 LYS CB C 13 32.538 0.007 . . . . . . A 20 LYS CB . 30648 1 223 . 1 . 1 20 20 LYS CG C 13 24.353 0.000 . . . . . . A 20 LYS CG . 30648 1 224 . 1 . 1 20 20 LYS CD C 13 28.439 0.000 . . . . . . A 20 LYS CD . 30648 1 225 . 1 . 1 20 20 LYS CE C 13 41.902 0.000 . . . . . . A 20 LYS CE . 30648 1 226 . 1 . 1 20 20 LYS N N 15 124.473 0.000 . . . . . . A 20 LYS N . 30648 1 227 . 1 . 1 21 21 GLY H H 1 7.882 0.004 . . . . . . A 21 GLY H . 30648 1 228 . 1 . 1 21 21 GLY HA2 H 1 3.773 0.001 . . . . . . A 21 GLY HA2 . 30648 1 229 . 1 . 1 21 21 GLY HA3 H 1 4.111 0.003 . . . . . . A 21 GLY HA3 . 30648 1 230 . 1 . 1 21 21 GLY CA C 13 45.405 0.015 . . . . . . A 21 GLY CA . 30648 1 231 . 1 . 1 21 21 GLY N N 15 106.488 0.000 . . . . . . A 21 GLY N . 30648 1 232 . 1 . 1 22 22 PHE H H 1 7.935 0.002 . . . . . . A 22 PHE H . 30648 1 233 . 1 . 1 22 22 PHE HA H 1 4.740 0.003 . . . . . . A 22 PHE HA . 30648 1 234 . 1 . 1 22 22 PHE HB2 H 1 3.695 0.001 . . . . . . A 22 PHE HB2 . 30648 1 235 . 1 . 1 22 22 PHE HB3 H 1 2.699 0.001 . . . . . . A 22 PHE HB3 . 30648 1 236 . 1 . 1 22 22 PHE HD1 H 1 7.223 0.001 . . . . . . A 22 PHE HD1 . 30648 1 237 . 1 . 1 22 22 PHE HD2 H 1 7.223 0.001 . . . . . . A 22 PHE HD2 . 30648 1 238 . 1 . 1 22 22 PHE HE1 H 1 7.302 0.000 . . . . . . A 22 PHE HE1 . 30648 1 239 . 1 . 1 22 22 PHE HE2 H 1 7.302 0.000 . . . . . . A 22 PHE HE2 . 30648 1 240 . 1 . 1 22 22 PHE CA C 13 57.605 0.000 . . . . . . A 22 PHE CA . 30648 1 241 . 1 . 1 22 22 PHE CB C 13 38.697 0.008 . . . . . . A 22 PHE CB . 30648 1 242 . 1 . 1 22 22 PHE N N 15 118.980 0.000 . . . . . . A 22 PHE N . 30648 1 243 . 1 . 1 23 23 ARG H H 1 8.475 0.001 . . . . . . A 23 ARG H . 30648 1 244 . 1 . 1 23 23 ARG HA H 1 4.498 0.006 . . . . . . A 23 ARG HA . 30648 1 245 . 1 . 1 23 23 ARG HB2 H 1 1.935 0.005 . . . . . . A 23 ARG HB2 . 30648 1 246 . 1 . 1 23 23 ARG HB3 H 1 1.788 0.004 . . . . . . A 23 ARG HB3 . 30648 1 247 . 1 . 1 23 23 ARG HG2 H 1 1.697 0.003 . . . . . . A 23 ARG HG2 . 30648 1 248 . 1 . 1 23 23 ARG HG3 H 1 1.697 0.003 . . . . . . A 23 ARG HG3 . 30648 1 249 . 1 . 1 23 23 ARG HD2 H 1 3.260 0.005 . . . . . . A 23 ARG HD2 . 30648 1 250 . 1 . 1 23 23 ARG HD3 H 1 3.260 0.005 . . . . . . A 23 ARG HD3 . 30648 1 251 . 1 . 1 23 23 ARG HE H 1 7.666 0.005 . . . . . . A 23 ARG HE . 30648 1 252 . 1 . 1 23 23 ARG CA C 13 56.928 0.000 . . . . . . A 23 ARG CA . 30648 1 253 . 1 . 1 23 23 ARG CB C 13 31.595 0.001 . . . . . . A 23 ARG CB . 30648 1 254 . 1 . 1 23 23 ARG CG C 13 26.961 0.000 . . . . . . A 23 ARG CG . 30648 1 255 . 1 . 1 23 23 ARG CD C 13 43.420 0.000 . . . . . . A 23 ARG CD . 30648 1 256 . 1 . 1 23 23 ARG N N 15 119.845 0.000 . . . . . . A 23 ARG N . 30648 1 257 . 1 . 1 24 24 GLY H H 1 7.793 0.003 . . . . . . A 24 GLY H . 30648 1 258 . 1 . 1 24 24 GLY HA2 H 1 3.992 0.005 . . . . . . A 24 GLY HA2 . 30648 1 259 . 1 . 1 24 24 GLY HA3 H 1 4.308 0.002 . . . . . . A 24 GLY HA3 . 30648 1 260 . 1 . 1 24 24 GLY CA C 13 44.813 0.008 . . . . . . A 24 GLY CA . 30648 1 261 . 1 . 1 24 24 GLY N N 15 104.177 0.000 . . . . . . A 24 GLY N . 30648 1 262 . 1 . 1 25 25 GLY H H 1 8.402 0.004 . . . . . . A 25 GLY H . 30648 1 263 . 1 . 1 25 25 GLY HA2 H 1 4.166 0.003 . . . . . . A 25 GLY HA2 . 30648 1 264 . 1 . 1 25 25 GLY HA3 H 1 5.046 0.002 . . . . . . A 25 GLY HA3 . 30648 1 265 . 1 . 1 25 25 GLY CA C 13 46.904 0.000 . . . . . . A 25 GLY CA . 30648 1 266 . 1 . 1 25 25 GLY N N 15 107.826 0.000 . . . . . . A 25 GLY N . 30648 1 267 . 1 . 1 26 26 TRP H H 1 9.074 0.001 . . . . . . A 26 TRP H . 30648 1 268 . 1 . 1 26 26 TRP HA H 1 4.894 0.005 . . . . . . A 26 TRP HA . 30648 1 269 . 1 . 1 26 26 TRP HB2 H 1 3.255 0.006 . . . . . . A 26 TRP HB2 . 30648 1 270 . 1 . 1 26 26 TRP HB3 H 1 3.255 0.006 . . . . . . A 26 TRP HB3 . 30648 1 271 . 1 . 1 26 26 TRP HD1 H 1 6.878 0.002 . . . . . . A 26 TRP HD1 . 30648 1 272 . 1 . 1 26 26 TRP HE1 H 1 10.296 0.004 . . . . . . A 26 TRP HE1 . 30648 1 273 . 1 . 1 26 26 TRP HE3 H 1 7.215 0.004 . . . . . . A 26 TRP HE3 . 30648 1 274 . 1 . 1 26 26 TRP HZ2 H 1 7.448 0.002 . . . . . . A 26 TRP HZ2 . 30648 1 275 . 1 . 1 26 26 TRP HZ3 H 1 6.872 0.007 . . . . . . A 26 TRP HZ3 . 30648 1 276 . 1 . 1 26 26 TRP HH2 H 1 7.319 0.004 . . . . . . A 26 TRP HH2 . 30648 1 277 . 1 . 1 26 26 TRP CA C 13 56.647 0.000 . . . . . . A 26 TRP CA . 30648 1 278 . 1 . 1 26 26 TRP CB C 13 32.008 0.000 . . . . . . A 26 TRP CB . 30648 1 279 . 1 . 1 26 26 TRP N N 15 119.792 0.000 . . . . . . A 26 TRP N . 30648 1 280 . 1 . 1 26 26 TRP NE1 N 15 129.365 0.000 . . . . . . A 26 TRP NE1 . 30648 1 281 . 1 . 1 27 27 CYS H H 1 8.755 0.003 . . . . . . A 27 CYS H . 30648 1 282 . 1 . 1 27 27 CYS HA H 1 5.200 0.002 . . . . . . A 27 CYS HA . 30648 1 283 . 1 . 1 27 27 CYS HB2 H 1 3.173 0.006 . . . . . . A 27 CYS HB2 . 30648 1 284 . 1 . 1 27 27 CYS HB3 H 1 2.868 0.004 . . . . . . A 27 CYS HB3 . 30648 1 285 . 1 . 1 27 27 CYS CA C 13 54.679 0.000 . . . . . . A 27 CYS CA . 30648 1 286 . 1 . 1 27 27 CYS CB C 13 43.201 0.007 . . . . . . A 27 CYS CB . 30648 1 287 . 1 . 1 27 27 CYS N N 15 121.832 0.000 . . . . . . A 27 CYS N . 30648 1 288 . 1 . 1 28 28 ASP H H 1 8.252 0.003 . . . . . . A 28 ASP H . 30648 1 289 . 1 . 1 28 28 ASP HA H 1 4.899 0.003 . . . . . . A 28 ASP HA . 30648 1 290 . 1 . 1 28 28 ASP HB2 H 1 3.526 0.001 . . . . . . A 28 ASP HB2 . 30648 1 291 . 1 . 1 28 28 ASP HB3 H 1 2.455 0.003 . . . . . . A 28 ASP HB3 . 30648 1 292 . 1 . 1 28 28 ASP CA C 13 52.283 0.000 . . . . . . A 28 ASP CA . 30648 1 293 . 1 . 1 28 28 ASP CB C 13 42.610 0.000 . . . . . . A 28 ASP CB . 30648 1 294 . 1 . 1 28 28 ASP N N 15 123.951 0.000 . . . . . . A 28 ASP N . 30648 1 295 . 1 . 1 29 29 SER H H 1 8.566 0.002 . . . . . . A 29 SER H . 30648 1 296 . 1 . 1 29 29 SER HA H 1 4.267 0.001 . . . . . . A 29 SER HA . 30648 1 297 . 1 . 1 29 29 SER HB2 H 1 4.106 0.004 . . . . . . A 29 SER HB2 . 30648 1 298 . 1 . 1 29 29 SER HB3 H 1 4.029 0.006 . . . . . . A 29 SER HB3 . 30648 1 299 . 1 . 1 29 29 SER CA C 13 60.945 0.000 . . . . . . A 29 SER CA . 30648 1 300 . 1 . 1 29 29 SER CB C 13 62.743 0.024 . . . . . . A 29 SER CB . 30648 1 301 . 1 . 1 29 29 SER N N 15 113.221 0.000 . . . . . . A 29 SER N . 30648 1 302 . 1 . 1 30 30 ARG H H 1 8.311 0.002 . . . . . . A 30 ARG H . 30648 1 303 . 1 . 1 30 30 ARG HA H 1 4.401 0.003 . . . . . . A 30 ARG HA . 30648 1 304 . 1 . 1 30 30 ARG HB2 H 1 2.032 0.006 . . . . . . A 30 ARG HB2 . 30648 1 305 . 1 . 1 30 30 ARG HB3 H 1 1.933 0.003 . . . . . . A 30 ARG HB3 . 30648 1 306 . 1 . 1 30 30 ARG HG2 H 1 1.617 0.004 . . . . . . A 30 ARG HG2 . 30648 1 307 . 1 . 1 30 30 ARG HG3 H 1 1.617 0.004 . . . . . . A 30 ARG HG3 . 30648 1 308 . 1 . 1 30 30 ARG HD2 H 1 3.204 0.004 . . . . . . A 30 ARG HD2 . 30648 1 309 . 1 . 1 30 30 ARG HD3 H 1 3.204 0.004 . . . . . . A 30 ARG HD3 . 30648 1 310 . 1 . 1 30 30 ARG HE H 1 7.132 0.002 . . . . . . A 30 ARG HE . 30648 1 311 . 1 . 1 30 30 ARG CA C 13 55.478 0.000 . . . . . . A 30 ARG CA . 30648 1 312 . 1 . 1 30 30 ARG CB C 13 29.376 0.011 . . . . . . A 30 ARG CB . 30648 1 313 . 1 . 1 30 30 ARG CG C 13 27.277 0.000 . . . . . . A 30 ARG CG . 30648 1 314 . 1 . 1 30 30 ARG CD C 13 43.426 0.000 . . . . . . A 30 ARG CD . 30648 1 315 . 1 . 1 30 30 ARG N N 15 122.461 0.000 . . . . . . A 30 ARG N . 30648 1 316 . 1 . 1 31 31 LYS H H 1 8.357 0.003 . . . . . . A 31 LYS H . 30648 1 317 . 1 . 1 31 31 LYS HA H 1 3.603 0.002 . . . . . . A 31 LYS HA . 30648 1 318 . 1 . 1 31 31 LYS HB2 H 1 1.671 0.006 . . . . . . A 31 LYS HB2 . 30648 1 319 . 1 . 1 31 31 LYS HB3 H 1 1.671 0.006 . . . . . . A 31 LYS HB3 . 30648 1 320 . 1 . 1 31 31 LYS HG2 H 1 1.286 0.004 . . . . . . A 31 LYS HG2 . 30648 1 321 . 1 . 1 31 31 LYS HG3 H 1 1.286 0.004 . . . . . . A 31 LYS HG3 . 30648 1 322 . 1 . 1 31 31 LYS HD2 H 1 2.197 0.002 . . . . . . A 31 LYS HD2 . 30648 1 323 . 1 . 1 31 31 LYS HD3 H 1 1.929 0.002 . . . . . . A 31 LYS HD3 . 30648 1 324 . 1 . 1 31 31 LYS HE2 H 1 2.980 0.002 . . . . . . A 31 LYS HE2 . 30648 1 325 . 1 . 1 31 31 LYS HE3 H 1 2.980 0.002 . . . . . . A 31 LYS HE3 . 30648 1 326 . 1 . 1 31 31 LYS HZ1 H 1 7.541 0.004 . . . . . . A 31 LYS HZ1 . 30648 1 327 . 1 . 1 31 31 LYS HZ2 H 1 7.541 0.004 . . . . . . A 31 LYS HZ2 . 30648 1 328 . 1 . 1 31 31 LYS HZ3 H 1 7.541 0.004 . . . . . . A 31 LYS HZ3 . 30648 1 329 . 1 . 1 31 31 LYS CA C 13 57.674 0.000 . . . . . . A 31 LYS CA . 30648 1 330 . 1 . 1 31 31 LYS CB C 13 33.124 0.000 . . . . . . A 31 LYS CB . 30648 1 331 . 1 . 1 31 31 LYS CG C 13 25.361 0.000 . . . . . . A 31 LYS CG . 30648 1 332 . 1 . 1 31 31 LYS CD C 13 28.461 0.013 . . . . . . A 31 LYS CD . 30648 1 333 . 1 . 1 31 31 LYS CE C 13 42.131 0.000 . . . . . . A 31 LYS CE . 30648 1 334 . 1 . 1 31 31 LYS N N 15 121.461 0.000 . . . . . . A 31 LYS N . 30648 1 335 . 1 . 1 32 32 VAL H H 1 8.028 0.002 . . . . . . A 32 VAL H . 30648 1 336 . 1 . 1 32 32 VAL HA H 1 3.916 0.003 . . . . . . A 32 VAL HA . 30648 1 337 . 1 . 1 32 32 VAL HB H 1 2.245 0.003 . . . . . . A 32 VAL HB . 30648 1 338 . 1 . 1 32 32 VAL HG11 H 1 0.783 0.003 . . . . . . A 32 VAL HG11 . 30648 1 339 . 1 . 1 32 32 VAL HG12 H 1 0.783 0.003 . . . . . . A 32 VAL HG12 . 30648 1 340 . 1 . 1 32 32 VAL HG13 H 1 0.783 0.003 . . . . . . A 32 VAL HG13 . 30648 1 341 . 1 . 1 32 32 VAL HG21 H 1 0.666 0.002 . . . . . . A 32 VAL HG21 . 30648 1 342 . 1 . 1 32 32 VAL HG22 H 1 0.666 0.002 . . . . . . A 32 VAL HG22 . 30648 1 343 . 1 . 1 32 32 VAL HG23 H 1 0.666 0.002 . . . . . . A 32 VAL HG23 . 30648 1 344 . 1 . 1 32 32 VAL CA C 13 62.053 0.000 . . . . . . A 32 VAL CA . 30648 1 345 . 1 . 1 32 32 VAL CB C 13 32.411 0.000 . . . . . . A 32 VAL CB . 30648 1 346 . 1 . 1 32 32 VAL CG1 C 13 22.009 0.000 . . . . . . A 32 VAL CG1 . 30648 1 347 . 1 . 1 32 32 VAL CG2 C 13 20.940 0.000 . . . . . . A 32 VAL CG2 . 30648 1 348 . 1 . 1 32 32 VAL N N 15 120.941 0.000 . . . . . . A 32 VAL N . 30648 1 349 . 1 . 1 33 33 CYS H H 1 8.367 0.001 . . . . . . A 33 CYS H . 30648 1 350 . 1 . 1 33 33 CYS HA H 1 4.616 0.003 . . . . . . A 33 CYS HA . 30648 1 351 . 1 . 1 33 33 CYS HB2 H 1 2.792 0.002 . . . . . . A 33 CYS HB2 . 30648 1 352 . 1 . 1 33 33 CYS HB3 H 1 2.520 0.003 . . . . . . A 33 CYS HB3 . 30648 1 353 . 1 . 1 33 33 CYS CA C 13 54.896 0.000 . . . . . . A 33 CYS CA . 30648 1 354 . 1 . 1 33 33 CYS CB C 13 36.180 0.000 . . . . . . A 33 CYS CB . 30648 1 355 . 1 . 1 33 33 CYS N N 15 119.269 0.000 . . . . . . A 33 CYS N . 30648 1 356 . 1 . 1 34 34 ASN H H 1 9.010 0.001 . . . . . . A 34 ASN H . 30648 1 357 . 1 . 1 34 34 ASN HA H 1 4.535 0.002 . . . . . . A 34 ASN HA . 30648 1 358 . 1 . 1 34 34 ASN HB2 H 1 1.687 0.004 . . . . . . A 34 ASN HB2 . 30648 1 359 . 1 . 1 34 34 ASN HB3 H 1 1.086 0.002 . . . . . . A 34 ASN HB3 . 30648 1 360 . 1 . 1 34 34 ASN HD21 H 1 6.747 0.006 . . . . . . A 34 ASN HD21 . 30648 1 361 . 1 . 1 34 34 ASN HD22 H 1 5.668 0.001 . . . . . . A 34 ASN HD22 . 30648 1 362 . 1 . 1 34 34 ASN CA C 13 51.576 0.000 . . . . . . A 34 ASN CA . 30648 1 363 . 1 . 1 34 34 ASN CB C 13 40.314 0.034 . . . . . . A 34 ASN CB . 30648 1 364 . 1 . 1 34 34 ASN N N 15 130.135 0.000 . . . . . . A 34 ASN N . 30648 1 365 . 1 . 1 34 34 ASN ND2 N 15 113.366 0.000 . . . . . . A 34 ASN ND2 . 30648 1 366 . 1 . 1 35 35 CYS H H 1 8.424 0.005 . . . . . . A 35 CYS H . 30648 1 367 . 1 . 1 35 35 CYS HA H 1 5.388 0.003 . . . . . . A 35 CYS HA . 30648 1 368 . 1 . 1 35 35 CYS HB2 H 1 2.203 0.003 . . . . . . A 35 CYS HB2 . 30648 1 369 . 1 . 1 35 35 CYS HB3 H 1 1.303 0.008 . . . . . . A 35 CYS HB3 . 30648 1 370 . 1 . 1 35 35 CYS CA C 13 51.461 0.000 . . . . . . A 35 CYS CA . 30648 1 371 . 1 . 1 35 35 CYS CB C 13 35.521 0.018 . . . . . . A 35 CYS CB . 30648 1 372 . 1 . 1 35 35 CYS N N 15 117.489 0.000 . . . . . . A 35 CYS N . 30648 1 373 . 1 . 1 36 36 ARG H H 1 8.767 0.004 . . . . . . A 36 ARG H . 30648 1 374 . 1 . 1 36 36 ARG HA H 1 4.339 0.002 . . . . . . A 36 ARG HA . 30648 1 375 . 1 . 1 36 36 ARG HB2 H 1 2.005 0.010 . . . . . . A 36 ARG HB2 . 30648 1 376 . 1 . 1 36 36 ARG HB3 H 1 1.878 0.002 . . . . . . A 36 ARG HB3 . 30648 1 377 . 1 . 1 36 36 ARG HG2 H 1 1.787 0.004 . . . . . . A 36 ARG HG2 . 30648 1 378 . 1 . 1 36 36 ARG HG3 H 1 1.787 0.004 . . . . . . A 36 ARG HG3 . 30648 1 379 . 1 . 1 36 36 ARG HD2 H 1 3.221 0.001 . . . . . . A 36 ARG HD2 . 30648 1 380 . 1 . 1 36 36 ARG HD3 H 1 3.221 0.001 . . . . . . A 36 ARG HD3 . 30648 1 381 . 1 . 1 36 36 ARG HE H 1 7.220 0.003 . . . . . . A 36 ARG HE . 30648 1 382 . 1 . 1 36 36 ARG CA C 13 57.759 0.000 . . . . . . A 36 ARG CA . 30648 1 383 . 1 . 1 36 36 ARG CB C 13 31.016 0.000 . . . . . . A 36 ARG CB . 30648 1 384 . 1 . 1 36 36 ARG CG C 13 27.612 0.000 . . . . . . A 36 ARG CG . 30648 1 385 . 1 . 1 36 36 ARG CD C 13 43.441 0.000 . . . . . . A 36 ARG CD . 30648 1 386 . 1 . 1 36 36 ARG N N 15 130.342 0.000 . . . . . . A 36 ARG N . 30648 1 387 . 1 . 1 37 37 ARG H H 1 8.429 0.006 . . . . . . A 37 ARG H . 30648 1 388 . 1 . 1 37 37 ARG HA H 1 4.832 0.002 . . . . . . A 37 ARG HA . 30648 1 389 . 1 . 1 37 37 ARG HB2 H 1 1.842 0.004 . . . . . . A 37 ARG HB2 . 30648 1 390 . 1 . 1 37 37 ARG HB3 H 1 1.842 0.004 . . . . . . A 37 ARG HB3 . 30648 1 391 . 1 . 1 37 37 ARG HG2 H 1 1.660 0.005 . . . . . . A 37 ARG HG2 . 30648 1 392 . 1 . 1 37 37 ARG HG3 H 1 1.660 0.005 . . . . . . A 37 ARG HG3 . 30648 1 393 . 1 . 1 37 37 ARG HD2 H 1 3.146 0.002 . . . . . . A 37 ARG HD2 . 30648 1 394 . 1 . 1 37 37 ARG HD3 H 1 3.146 0.002 . . . . . . A 37 ARG HD3 . 30648 1 395 . 1 . 1 37 37 ARG HE H 1 7.186 0.003 . . . . . . A 37 ARG HE . 30648 1 396 . 1 . 1 37 37 ARG CA C 13 54.878 0.000 . . . . . . A 37 ARG CA . 30648 1 397 . 1 . 1 37 37 ARG CB C 13 33.044 0.000 . . . . . . A 37 ARG CB . 30648 1 398 . 1 . 1 37 37 ARG CG C 13 27.059 0.000 . . . . . . A 37 ARG CG . 30648 1 399 . 1 . 1 37 37 ARG CD C 13 43.207 0.000 . . . . . . A 37 ARG CD . 30648 1 400 . 1 . 1 37 37 ARG N N 15 116.884 0.000 . . . . . . A 37 ARG N . 30648 1 stop_ save_