data_30522 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30522 _Entry.Title ; Solution NMR structure of spider toxin analogue [F5A,M6F,T26L,K28R]GpTx-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-25 _Entry.Accession_date 2018-09-25 _Entry.Last_release_date 2018-09-26 _Entry.Original_release_date 2018-09-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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' 30522 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 C. Schroeder C. I. . . 30522 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'GpTx-1 analogue' . 30522 TOXIN . 30522 'peptide-membrane interactions' . 30522 'spider toxin' . 30522 'voltage-sensitive sodium channels' . 30522 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30522 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 96 30522 '15N chemical shifts' 36 30522 '1H chemical shifts' 231 30522 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 . . 2019-07-09 2018-09-25 update BMRB 'update entry citation' 30522 1 . . 2018-12-13 2018-09-25 original author 'original release' 30522 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MK5 . 30522 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30522 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acschembio.8b00989 _Citation.PubMed_ID 30507158 _Citation.Full_citation . _Citation.Title ; Peptide-Membrane Interactions Affect the Inhibitory Potency and Selectivity of Spider Toxins ProTx-II and GpTx-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 118 _Citation.Page_last 130 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Lawrence N. . . . 30522 1 2 B. Wu B. . . . 30522 1 3 J. Ligutti J. . . . 30522 1 4 O. Cheneval O. . . . 30522 1 5 A. Agwa A. J. . . 30522 1 6 A. Benfield A. H. . . 30522 1 7 K. Biswas K. . . . 30522 1 8 D. Craik D. J. . . 30522 1 9 L. Miranda L. P. . . 30522 1 10 S. Henriques S. T. . . 30522 1 11 C. Schroeder C. I. . . 30522 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30522 _Assembly.ID 1 _Assembly.Name 'Toxin GTx1-15' _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 . . . . . . 30522 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 2 2 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 30522 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 30522 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 30522 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30522 _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 ; DCLGAFRKCIPDNDKCCRPN LVCSRLHRWCKYVF ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation F5A,M6F,T26L,K28R _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4068.863 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Beta/omega-TRTX-Gr2a na 30522 1 Beta/omega-theraphotoxin-Gr2a na 30522 1 'Toxin GpTx-1' na 30522 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 30522 1 2 . CYS . 30522 1 3 . LEU . 30522 1 4 . GLY . 30522 1 5 . ALA . 30522 1 6 . PHE . 30522 1 7 . ARG . 30522 1 8 . LYS . 30522 1 9 . CYS . 30522 1 10 . ILE . 30522 1 11 . PRO . 30522 1 12 . ASP . 30522 1 13 . ASN . 30522 1 14 . ASP . 30522 1 15 . LYS . 30522 1 16 . CYS . 30522 1 17 . CYS . 30522 1 18 . ARG . 30522 1 19 . PRO . 30522 1 20 . ASN . 30522 1 21 . LEU . 30522 1 22 . VAL . 30522 1 23 . CYS . 30522 1 24 . SER . 30522 1 25 . ARG . 30522 1 26 . LEU . 30522 1 27 . HIS . 30522 1 28 . ARG . 30522 1 29 . TRP . 30522 1 30 . CYS . 30522 1 31 . LYS . 30522 1 32 . TYR . 30522 1 33 . VAL . 30522 1 34 . PHE . 30522 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 . ASP 1 1 30522 1 . CYS 2 2 30522 1 . LEU 3 3 30522 1 . GLY 4 4 30522 1 . ALA 5 5 30522 1 . PHE 6 6 30522 1 . ARG 7 7 30522 1 . LYS 8 8 30522 1 . CYS 9 9 30522 1 . ILE 10 10 30522 1 . PRO 11 11 30522 1 . ASP 12 12 30522 1 . ASN 13 13 30522 1 . ASP 14 14 30522 1 . LYS 15 15 30522 1 . CYS 16 16 30522 1 . CYS 17 17 30522 1 . ARG 18 18 30522 1 . PRO 19 19 30522 1 . ASN 20 20 30522 1 . LEU 21 21 30522 1 . VAL 22 22 30522 1 . CYS 23 23 30522 1 . SER 24 24 30522 1 . ARG 25 25 30522 1 . LEU 26 26 30522 1 . HIS 27 27 30522 1 . ARG 28 28 30522 1 . TRP 29 29 30522 1 . CYS 30 30 30522 1 . LYS 31 31 30522 1 . TYR 32 32 30522 1 . VAL 33 33 30522 1 . PHE 34 34 30522 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 30522 _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 . 1749325 organism . 'Grammostola porteri' 'Tarantula spider' . . Eukaryota Metazoa Grammostola porteri . . . . . . . . . . . . . 30522 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 30522 _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' . . . . . . . . . . . . . . . . 30522 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30522 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL [AFLR]GpTx-1, 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 [AFLR]GpTx-1 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30522 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30522 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL [AFLR]GpTx-1, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 [AFLR]GpTx-1 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30522 2 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 30522 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30522 1 pH 3.5 0.5 pH 30522 1 pressure 1 . Pa 30522 1 temperature 298 . K 30522 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30522 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30522 2 pH 3.5 0.5 pH 30522 2 pressure 1 . Pa 30522 2 temperature 298 . K 30522 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30522 _Software.ID 1 _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' . . 30522 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30522 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30522 _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 'Guntert, Mumenthaler and Wuthrich' . . 30522 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30522 2 'structure calculation' 30522 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30522 _Software.ID 3 _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' . . 30522 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30522 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 30522 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30522 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 30522 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 30522 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30522 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30522 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30522 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30522 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30522 1 6 'E. COSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30522 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 30522 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30522 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 30522 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 30522 1 2 '2D 1H-1H TOCSY' . . . 30522 1 3 '2D 1H-1H NOESY' . . . 30522 1 4 '2D 1H-15N HSQC' . . . 30522 1 5 '2D 1H-13C HSQC' . . . 30522 1 6 'E. COSY' . . . 30522 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.396 0.004 . . . . . . A 1 ASP HA . 30522 1 2 . 1 1 1 1 ASP HB2 H 1 2.823 0.006 . . . . . . A 1 ASP HB2 . 30522 1 3 . 1 1 1 1 ASP HB3 H 1 2.932 0.001 . . . . . . A 1 ASP HB3 . 30522 1 4 . 1 1 1 1 ASP CA C 13 52.849 0.000 . . . . . . A 1 ASP CA . 30522 1 5 . 1 1 1 1 ASP CB C 13 39.224 0.012 . . . . . . A 1 ASP CB . 30522 1 6 . 1 1 2 2 CYS H H 1 8.687 0.002 . . . . . . A 2 CYS H . 30522 1 7 . 1 1 2 2 CYS HA H 1 4.975 0.004 . . . . . . A 2 CYS HA . 30522 1 8 . 1 1 2 2 CYS HB2 H 1 3.197 0.002 . . . . . . A 2 CYS HB2 . 30522 1 9 . 1 1 2 2 CYS HB3 H 1 3.329 0.002 . . . . . . A 2 CYS HB3 . 30522 1 10 . 1 1 2 2 CYS CA C 13 54.631 0.000 . . . . . . A 2 CYS CA . 30522 1 11 . 1 1 2 2 CYS CB C 13 44.070 0.023 . . . . . . A 2 CYS CB . 30522 1 12 . 1 1 2 2 CYS N N 15 116.923 0.000 . . . . . . A 2 CYS N . 30522 1 13 . 1 1 3 3 LEU H H 1 8.676 0.003 . . . . . . A 3 LEU H . 30522 1 14 . 1 1 3 3 LEU HA H 1 4.307 0.002 . . . . . . A 3 LEU HA . 30522 1 15 . 1 1 3 3 LEU HB2 H 1 1.358 0.003 . . . . . . A 3 LEU HB2 . 30522 1 16 . 1 1 3 3 LEU HB3 H 1 1.777 0.003 . . . . . . A 3 LEU HB3 . 30522 1 17 . 1 1 3 3 LEU HG H 1 1.566 0.003 . . . . . . A 3 LEU HG . 30522 1 18 . 1 1 3 3 LEU HD11 H 1 0.944 0.003 . . . . . . A 3 LEU HD11 . 30522 1 19 . 1 1 3 3 LEU HD12 H 1 0.944 0.003 . . . . . . A 3 LEU HD12 . 30522 1 20 . 1 1 3 3 LEU HD13 H 1 0.944 0.003 . . . . . . A 3 LEU HD13 . 30522 1 21 . 1 1 3 3 LEU HD21 H 1 0.843 0.003 . . . . . . A 3 LEU HD21 . 30522 1 22 . 1 1 3 3 LEU HD22 H 1 0.843 0.003 . . . . . . A 3 LEU HD22 . 30522 1 23 . 1 1 3 3 LEU HD23 H 1 0.843 0.003 . . . . . . A 3 LEU HD23 . 30522 1 24 . 1 1 3 3 LEU CA C 13 54.512 0.000 . . . . . . A 3 LEU CA . 30522 1 25 . 1 1 3 3 LEU CB C 13 44.804 0.000 . . . . . . A 3 LEU CB . 30522 1 26 . 1 1 3 3 LEU CG C 13 26.130 0.000 . . . . . . A 3 LEU CG . 30522 1 27 . 1 1 3 3 LEU CD1 C 13 26.247 0.000 . . . . . . A 3 LEU CD1 . 30522 1 28 . 1 1 3 3 LEU CD2 C 13 22.207 0.000 . . . . . . A 3 LEU CD2 . 30522 1 29 . 1 1 3 3 LEU N N 15 120.093 0.000 . . . . . . A 3 LEU N . 30522 1 30 . 1 1 4 4 GLY H H 1 7.990 0.003 . . . . . . A 4 GLY H . 30522 1 31 . 1 1 4 4 GLY HA2 H 1 4.044 0.002 . . . . . . A 4 GLY HA2 . 30522 1 32 . 1 1 4 4 GLY HA3 H 1 3.590 0.003 . . . . . . A 4 GLY HA3 . 30522 1 33 . 1 1 4 4 GLY CA C 13 42.863 0.025 . . . . . . A 4 GLY CA . 30522 1 34 . 1 1 4 4 GLY N N 15 107.119 0.000 . . . . . . A 4 GLY N . 30522 1 35 . 1 1 5 5 ALA H H 1 8.021 0.002 . . . . . . A 5 ALA H . 30522 1 36 . 1 1 5 5 ALA HA H 1 3.176 0.003 . . . . . . A 5 ALA HA . 30522 1 37 . 1 1 5 5 ALA HB1 H 1 0.884 0.003 . . . . . . A 5 ALA HB1 . 30522 1 38 . 1 1 5 5 ALA HB2 H 1 0.884 0.003 . . . . . . A 5 ALA HB2 . 30522 1 39 . 1 1 5 5 ALA HB3 H 1 0.884 0.003 . . . . . . A 5 ALA HB3 . 30522 1 40 . 1 1 5 5 ALA CA C 13 53.877 0.000 . . . . . . A 5 ALA CA . 30522 1 41 . 1 1 5 5 ALA CB C 13 17.727 0.000 . . . . . . A 5 ALA CB . 30522 1 42 . 1 1 5 5 ALA N N 15 119.137 0.000 . . . . . . A 5 ALA N . 30522 1 43 . 1 1 6 6 PHE H H 1 8.965 0.002 . . . . . . A 6 PHE H . 30522 1 44 . 1 1 6 6 PHE HA H 1 3.509 0.003 . . . . . . A 6 PHE HA . 30522 1 45 . 1 1 6 6 PHE HB2 H 1 2.845 0.002 . . . . . . A 6 PHE HB2 . 30522 1 46 . 1 1 6 6 PHE HB3 H 1 3.051 0.004 . . . . . . A 6 PHE HB3 . 30522 1 47 . 1 1 6 6 PHE HD1 H 1 6.296 0.002 . . . . . . A 6 PHE HD1 . 30522 1 48 . 1 1 6 6 PHE HD2 H 1 6.296 0.002 . . . . . . A 6 PHE HD2 . 30522 1 49 . 1 1 6 6 PHE HE1 H 1 7.233 0.003 . . . . . . A 6 PHE HE1 . 30522 1 50 . 1 1 6 6 PHE HE2 H 1 7.233 0.003 . . . . . . A 6 PHE HE2 . 30522 1 51 . 1 1 6 6 PHE CA C 13 59.975 0.000 . . . . . . A 6 PHE CA . 30522 1 52 . 1 1 6 6 PHE CB C 13 35.534 0.013 . . . . . . A 6 PHE CB . 30522 1 53 . 1 1 6 6 PHE N N 15 113.846 0.000 . . . . . . A 6 PHE N . 30522 1 54 . 1 1 7 7 ARG H H 1 7.580 0.002 . . . . . . A 7 ARG H . 30522 1 55 . 1 1 7 7 ARG HA H 1 4.438 0.001 . . . . . . A 7 ARG HA . 30522 1 56 . 1 1 7 7 ARG HB2 H 1 1.895 0.005 . . . . . . A 7 ARG HB2 . 30522 1 57 . 1 1 7 7 ARG HB3 H 1 1.971 0.007 . . . . . . A 7 ARG HB3 . 30522 1 58 . 1 1 7 7 ARG HG2 H 1 1.463 0.003 . . . . . . A 7 ARG HG2 . 30522 1 59 . 1 1 7 7 ARG HG3 H 1 1.756 0.002 . . . . . . A 7 ARG HG3 . 30522 1 60 . 1 1 7 7 ARG HD2 H 1 3.227 0.006 . . . . . . A 7 ARG HD2 . 30522 1 61 . 1 1 7 7 ARG HD3 H 1 3.227 0.006 . . . . . . A 7 ARG HD3 . 30522 1 62 . 1 1 7 7 ARG HE H 1 7.280 0.004 . . . . . . A 7 ARG HE . 30522 1 63 . 1 1 7 7 ARG CA C 13 54.385 0.000 . . . . . . A 7 ARG CA . 30522 1 64 . 1 1 7 7 ARG CB C 13 30.234 0.012 . . . . . . A 7 ARG CB . 30522 1 65 . 1 1 7 7 ARG CG C 13 26.786 0.012 . . . . . . A 7 ARG CG . 30522 1 66 . 1 1 7 7 ARG CD C 13 42.808 0.000 . . . . . . A 7 ARG CD . 30522 1 67 . 1 1 7 7 ARG N N 15 119.927 0.000 . . . . . . A 7 ARG N . 30522 1 68 . 1 1 8 8 LYS H H 1 8.544 0.002 . . . . . . A 8 LYS H . 30522 1 69 . 1 1 8 8 LYS HA H 1 4.821 0.004 . . . . . . A 8 LYS HA . 30522 1 70 . 1 1 8 8 LYS HB2 H 1 1.930 0.003 . . . . . . A 8 LYS HB2 . 30522 1 71 . 1 1 8 8 LYS HB3 H 1 1.930 0.003 . . . . . . A 8 LYS HB3 . 30522 1 72 . 1 1 8 8 LYS HG2 H 1 1.679 0.002 . . . . . . A 8 LYS HG2 . 30522 1 73 . 1 1 8 8 LYS HG3 H 1 1.819 0.003 . . . . . . A 8 LYS HG3 . 30522 1 74 . 1 1 8 8 LYS HE2 H 1 3.164 0.000 . . . . . . A 8 LYS HE2 . 30522 1 75 . 1 1 8 8 LYS HE3 H 1 3.164 0.000 . . . . . . A 8 LYS HE3 . 30522 1 76 . 1 1 8 8 LYS HZ1 H 1 7.652 0.004 . . . . . . A 8 LYS HZ1 . 30522 1 77 . 1 1 8 8 LYS HZ2 H 1 7.652 0.004 . . . . . . A 8 LYS HZ2 . 30522 1 78 . 1 1 8 8 LYS HZ3 H 1 7.652 0.004 . . . . . . A 8 LYS HZ3 . 30522 1 79 . 1 1 8 8 LYS CA C 13 57.169 0.000 . . . . . . A 8 LYS CA . 30522 1 80 . 1 1 8 8 LYS CB C 13 32.082 0.000 . . . . . . A 8 LYS CB . 30522 1 81 . 1 1 8 8 LYS CG C 13 24.876 0.015 . . . . . . A 8 LYS CG . 30522 1 82 . 1 1 8 8 LYS CD C 13 28.872 0.000 . . . . . . A 8 LYS CD . 30522 1 83 . 1 1 8 8 LYS N N 15 121.770 0.000 . . . . . . A 8 LYS N . 30522 1 84 . 1 1 8 8 LYS NZ N 15 124.166 0.000 . . . . . . A 8 LYS NZ . 30522 1 85 . 1 1 9 9 CYS H H 1 8.215 0.002 . . . . . . A 9 CYS H . 30522 1 86 . 1 1 9 9 CYS HA H 1 4.903 0.003 . . . . . . A 9 CYS HA . 30522 1 87 . 1 1 9 9 CYS HB2 H 1 2.928 0.003 . . . . . . A 9 CYS HB2 . 30522 1 88 . 1 1 9 9 CYS HB3 H 1 3.096 0.004 . . . . . . A 9 CYS HB3 . 30522 1 89 . 1 1 9 9 CYS CA C 13 53.491 0.000 . . . . . . A 9 CYS CA . 30522 1 90 . 1 1 9 9 CYS CB C 13 46.344 0.000 . . . . . . A 9 CYS CB . 30522 1 91 . 1 1 9 9 CYS N N 15 118.699 0.000 . . . . . . A 9 CYS N . 30522 1 92 . 1 1 10 10 ILE H H 1 9.003 0.003 . . . . . . A 10 ILE H . 30522 1 93 . 1 1 10 10 ILE HA H 1 4.506 0.003 . . . . . . A 10 ILE HA . 30522 1 94 . 1 1 10 10 ILE HB H 1 1.871 0.003 . . . . . . A 10 ILE HB . 30522 1 95 . 1 1 10 10 ILE HG12 H 1 1.129 0.004 . . . . . . A 10 ILE HG12 . 30522 1 96 . 1 1 10 10 ILE HG13 H 1 1.548 0.001 . . . . . . A 10 ILE HG13 . 30522 1 97 . 1 1 10 10 ILE HD11 H 1 0.891 0.001 . . . . . . A 10 ILE HD11 . 30522 1 98 . 1 1 10 10 ILE HD12 H 1 0.891 0.001 . . . . . . A 10 ILE HD12 . 30522 1 99 . 1 1 10 10 ILE HD13 H 1 0.891 0.001 . . . . . . A 10 ILE HD13 . 30522 1 100 . 1 1 10 10 ILE CA C 13 57.086 0.000 . . . . . . A 10 ILE CA . 30522 1 101 . 1 1 10 10 ILE CB C 13 39.104 0.000 . . . . . . A 10 ILE CB . 30522 1 102 . 1 1 10 10 ILE CG1 C 13 26.862 0.000 . . . . . . A 10 ILE CG1 . 30522 1 103 . 1 1 10 10 ILE CD1 C 13 20.928 0.000 . . . . . . A 10 ILE CD1 . 30522 1 104 . 1 1 10 10 ILE N N 15 122.753 0.000 . . . . . . A 10 ILE N . 30522 1 105 . 1 1 11 11 PRO HA H 1 3.697 0.003 . . . . . . A 11 PRO HA . 30522 1 106 . 1 1 11 11 PRO HB2 H 1 1.920 0.003 . . . . . . A 11 PRO HB2 . 30522 1 107 . 1 1 11 11 PRO HB3 H 1 2.113 0.001 . . . . . . A 11 PRO HB3 . 30522 1 108 . 1 1 11 11 PRO HG2 H 1 1.756 0.003 . . . . . . A 11 PRO HG2 . 30522 1 109 . 1 1 11 11 PRO HG3 H 1 2.107 0.005 . . . . . . A 11 PRO HG3 . 30522 1 110 . 1 1 11 11 PRO HD2 H 1 3.854 0.008 . . . . . . A 11 PRO HD2 . 30522 1 111 . 1 1 11 11 PRO HD3 H 1 3.905 0.007 . . . . . . A 11 PRO HD3 . 30522 1 112 . 1 1 11 11 PRO CA C 13 66.350 0.000 . . . . . . A 11 PRO CA . 30522 1 113 . 1 1 11 11 PRO CB C 13 31.700 0.017 . . . . . . A 11 PRO CB . 30522 1 114 . 1 1 11 11 PRO CG C 13 27.975 0.034 . . . . . . A 11 PRO CG . 30522 1 115 . 1 1 11 11 PRO CD C 13 50.596 0.019 . . . . . . A 11 PRO CD . 30522 1 116 . 1 1 12 12 ASP H H 1 8.075 0.001 . . . . . . A 12 ASP H . 30522 1 117 . 1 1 12 12 ASP HA H 1 4.686 0.004 . . . . . . A 12 ASP HA . 30522 1 118 . 1 1 12 12 ASP HB2 H 1 2.734 0.004 . . . . . . A 12 ASP HB2 . 30522 1 119 . 1 1 12 12 ASP HB3 H 1 2.858 0.002 . . . . . . A 12 ASP HB3 . 30522 1 120 . 1 1 12 12 ASP CA C 13 53.453 0.000 . . . . . . A 12 ASP CA . 30522 1 121 . 1 1 12 12 ASP CB C 13 38.526 0.000 . . . . . . A 12 ASP CB . 30522 1 122 . 1 1 12 12 ASP N N 15 111.205 0.000 . . . . . . A 12 ASP N . 30522 1 123 . 1 1 13 13 ASN H H 1 7.738 0.002 . . . . . . A 13 ASN H . 30522 1 124 . 1 1 13 13 ASN HA H 1 4.724 0.001 . . . . . . A 13 ASN HA . 30522 1 125 . 1 1 13 13 ASN HB2 H 1 2.654 0.006 . . . . . . A 13 ASN HB2 . 30522 1 126 . 1 1 13 13 ASN HB3 H 1 2.539 0.004 . . . . . . A 13 ASN HB3 . 30522 1 127 . 1 1 13 13 ASN HD21 H 1 7.353 0.001 . . . . . . A 13 ASN HD21 . 30522 1 128 . 1 1 13 13 ASN HD22 H 1 6.796 0.001 . . . . . . A 13 ASN HD22 . 30522 1 129 . 1 1 13 13 ASN CA C 13 52.526 0.000 . . . . . . A 13 ASN CA . 30522 1 130 . 1 1 13 13 ASN CB C 13 37.308 0.015 . . . . . . A 13 ASN CB . 30522 1 131 . 1 1 13 13 ASN N N 15 120.741 0.000 . . . . . . A 13 ASN N . 30522 1 132 . 1 1 13 13 ASN ND2 N 15 109.700 0.000 . . . . . . A 13 ASN ND2 . 30522 1 133 . 1 1 14 14 ASP H H 1 8.408 0.002 . . . . . . A 14 ASP H . 30522 1 134 . 1 1 14 14 ASP HA H 1 4.174 0.003 . . . . . . A 14 ASP HA . 30522 1 135 . 1 1 14 14 ASP HB2 H 1 2.751 0.004 . . . . . . A 14 ASP HB2 . 30522 1 136 . 1 1 14 14 ASP HB3 H 1 3.006 0.003 . . . . . . A 14 ASP HB3 . 30522 1 137 . 1 1 14 14 ASP CA C 13 55.245 0.000 . . . . . . A 14 ASP CA . 30522 1 138 . 1 1 14 14 ASP CB C 13 41.610 0.015 . . . . . . A 14 ASP CB . 30522 1 139 . 1 1 14 14 ASP N N 15 122.776 0.000 . . . . . . A 14 ASP N . 30522 1 140 . 1 1 15 15 LYS H H 1 8.095 0.004 . . . . . . A 15 LYS H . 30522 1 141 . 1 1 15 15 LYS HA H 1 4.669 0.004 . . . . . . A 15 LYS HA . 30522 1 142 . 1 1 15 15 LYS HB2 H 1 1.624 0.004 . . . . . . A 15 LYS HB2 . 30522 1 143 . 1 1 15 15 LYS HB3 H 1 2.393 0.004 . . . . . . A 15 LYS HB3 . 30522 1 144 . 1 1 15 15 LYS HG2 H 1 1.400 0.002 . . . . . . A 15 LYS HG2 . 30522 1 145 . 1 1 15 15 LYS HG3 H 1 1.502 0.003 . . . . . . A 15 LYS HG3 . 30522 1 146 . 1 1 15 15 LYS HE2 H 1 2.861 0.000 . . . . . . A 15 LYS HE2 . 30522 1 147 . 1 1 15 15 LYS HE3 H 1 2.944 0.000 . . . . . . A 15 LYS HE3 . 30522 1 148 . 1 1 15 15 LYS HZ1 H 1 7.481 0.000 . . . . . . A 15 LYS HZ1 . 30522 1 149 . 1 1 15 15 LYS HZ2 H 1 7.481 0.000 . . . . . . A 15 LYS HZ2 . 30522 1 150 . 1 1 15 15 LYS HZ3 H 1 7.481 0.000 . . . . . . A 15 LYS HZ3 . 30522 1 151 . 1 1 15 15 LYS CA C 13 54.194 0.000 . . . . . . A 15 LYS CA . 30522 1 152 . 1 1 15 15 LYS CB C 13 31.257 0.026 . . . . . . A 15 LYS CB . 30522 1 153 . 1 1 15 15 LYS CG C 13 24.448 0.026 . . . . . . A 15 LYS CG . 30522 1 154 . 1 1 15 15 LYS CE C 13 42.069 0.000 . . . . . . A 15 LYS CE . 30522 1 155 . 1 1 15 15 LYS N N 15 127.209 0.000 . . . . . . A 15 LYS N . 30522 1 156 . 1 1 15 15 LYS NZ N 15 108.545 0.000 . . . . . . A 15 LYS NZ . 30522 1 157 . 1 1 16 16 CYS H H 1 9.221 0.002 . . . . . . A 16 CYS H . 30522 1 158 . 1 1 16 16 CYS HA H 1 4.935 0.004 . . . . . . A 16 CYS HA . 30522 1 159 . 1 1 16 16 CYS HB2 H 1 2.618 0.002 . . . . . . A 16 CYS HB2 . 30522 1 160 . 1 1 16 16 CYS HB3 H 1 2.618 0.002 . . . . . . A 16 CYS HB3 . 30522 1 161 . 1 1 16 16 CYS CA C 13 56.409 0.000 . . . . . . A 16 CYS CA . 30522 1 162 . 1 1 16 16 CYS CB C 13 38.483 0.000 . . . . . . A 16 CYS CB . 30522 1 163 . 1 1 16 16 CYS N N 15 122.131 0.000 . . . . . . A 16 CYS N . 30522 1 164 . 1 1 17 17 CYS H H 1 9.303 0.002 . . . . . . A 17 CYS H . 30522 1 165 . 1 1 17 17 CYS HA H 1 4.429 0.001 . . . . . . A 17 CYS HA . 30522 1 166 . 1 1 17 17 CYS HB2 H 1 2.718 0.002 . . . . . . A 17 CYS HB2 . 30522 1 167 . 1 1 17 17 CYS HB3 H 1 3.172 0.006 . . . . . . A 17 CYS HB3 . 30522 1 168 . 1 1 17 17 CYS CA C 13 56.085 0.000 . . . . . . A 17 CYS CA . 30522 1 169 . 1 1 17 17 CYS CB C 13 41.794 0.012 . . . . . . A 17 CYS CB . 30522 1 170 . 1 1 17 17 CYS N N 15 122.222 0.000 . . . . . . A 17 CYS N . 30522 1 171 . 1 1 18 18 ARG H H 1 8.769 0.002 . . . . . . A 18 ARG H . 30522 1 172 . 1 1 18 18 ARG HA H 1 4.370 0.004 . . . . . . A 18 ARG HA . 30522 1 173 . 1 1 18 18 ARG HB2 H 1 1.834 0.000 . . . . . . A 18 ARG HB2 . 30522 1 174 . 1 1 18 18 ARG HB3 H 1 1.967 0.008 . . . . . . A 18 ARG HB3 . 30522 1 175 . 1 1 18 18 ARG HD2 H 1 3.169 0.001 . . . . . . A 18 ARG HD2 . 30522 1 176 . 1 1 18 18 ARG HD3 H 1 3.284 0.001 . . . . . . A 18 ARG HD3 . 30522 1 177 . 1 1 18 18 ARG HE H 1 7.159 0.004 . . . . . . A 18 ARG HE . 30522 1 178 . 1 1 18 18 ARG CA C 13 57.418 0.000 . . . . . . A 18 ARG CA . 30522 1 179 . 1 1 18 18 ARG CB C 13 27.514 0.012 . . . . . . A 18 ARG CB . 30522 1 180 . 1 1 18 18 ARG CD C 13 42.713 0.000 . . . . . . A 18 ARG CD . 30522 1 181 . 1 1 18 18 ARG N N 15 125.867 0.000 . . . . . . A 18 ARG N . 30522 1 182 . 1 1 19 19 PRO HA H 1 4.567 0.003 . . . . . . A 19 PRO HA . 30522 1 183 . 1 1 19 19 PRO HB2 H 1 2.271 0.003 . . . . . . A 19 PRO HB2 . 30522 1 184 . 1 1 19 19 PRO HB3 H 1 2.351 0.003 . . . . . . A 19 PRO HB3 . 30522 1 185 . 1 1 19 19 PRO HG2 H 1 1.763 0.002 . . . . . . A 19 PRO HG2 . 30522 1 186 . 1 1 19 19 PRO HG3 H 1 2.027 0.002 . . . . . . A 19 PRO HG3 . 30522 1 187 . 1 1 19 19 PRO HD2 H 1 3.571 0.002 . . . . . . A 19 PRO HD2 . 30522 1 188 . 1 1 19 19 PRO HD3 H 1 3.571 0.002 . . . . . . A 19 PRO HD3 . 30522 1 189 . 1 1 19 19 PRO CA C 13 63.636 0.000 . . . . . . A 19 PRO CA . 30522 1 190 . 1 1 19 19 PRO CB C 13 34.908 0.023 . . . . . . A 19 PRO CB . 30522 1 191 . 1 1 19 19 PRO CG C 13 23.836 0.012 . . . . . . A 19 PRO CG . 30522 1 192 . 1 1 19 19 PRO CD C 13 50.113 0.000 . . . . . . A 19 PRO CD . 30522 1 193 . 1 1 20 20 ASN H H 1 8.449 0.002 . . . . . . A 20 ASN H . 30522 1 194 . 1 1 20 20 ASN HA H 1 4.805 0.009 . . . . . . A 20 ASN HA . 30522 1 195 . 1 1 20 20 ASN HB2 H 1 2.917 0.002 . . . . . . A 20 ASN HB2 . 30522 1 196 . 1 1 20 20 ASN HB3 H 1 3.019 0.003 . . . . . . A 20 ASN HB3 . 30522 1 197 . 1 1 20 20 ASN HD21 H 1 7.610 0.001 . . . . . . A 20 ASN HD21 . 30522 1 198 . 1 1 20 20 ASN HD22 H 1 7.117 0.004 . . . . . . A 20 ASN HD22 . 30522 1 199 . 1 1 20 20 ASN CA C 13 55.731 0.000 . . . . . . A 20 ASN CA . 30522 1 200 . 1 1 20 20 ASN CB C 13 39.165 0.007 . . . . . . A 20 ASN CB . 30522 1 201 . 1 1 20 20 ASN N N 15 118.938 0.000 . . . . . . A 20 ASN N . 30522 1 202 . 1 1 20 20 ASN ND2 N 15 112.576 0.023 . . . . . . A 20 ASN ND2 . 30522 1 203 . 1 1 21 21 LEU H H 1 7.785 0.002 . . . . . . A 21 LEU H . 30522 1 204 . 1 1 21 21 LEU HA H 1 5.434 0.002 . . . . . . A 21 LEU HA . 30522 1 205 . 1 1 21 21 LEU HB2 H 1 0.779 0.002 . . . . . . A 21 LEU HB2 . 30522 1 206 . 1 1 21 21 LEU HB3 H 1 2.155 0.003 . . . . . . A 21 LEU HB3 . 30522 1 207 . 1 1 21 21 LEU HG H 1 1.294 0.002 . . . . . . A 21 LEU HG . 30522 1 208 . 1 1 21 21 LEU HD21 H 1 0.014 0.002 . . . . . . A 21 LEU HD21 . 30522 1 209 . 1 1 21 21 LEU HD22 H 1 0.014 0.002 . . . . . . A 21 LEU HD22 . 30522 1 210 . 1 1 21 21 LEU HD23 H 1 0.014 0.002 . . . . . . A 21 LEU HD23 . 30522 1 211 . 1 1 21 21 LEU CA C 13 53.258 0.000 . . . . . . A 21 LEU CA . 30522 1 212 . 1 1 21 21 LEU CB C 13 46.275 0.013 . . . . . . A 21 LEU CB . 30522 1 213 . 1 1 21 21 LEU CG C 13 26.564 0.000 . . . . . . A 21 LEU CG . 30522 1 214 . 1 1 21 21 LEU CD2 C 13 23.719 0.000 . . . . . . A 21 LEU CD2 . 30522 1 215 . 1 1 21 21 LEU N N 15 118.092 0.000 . . . . . . A 21 LEU N . 30522 1 216 . 1 1 22 22 VAL H H 1 8.619 0.002 . . . . . . A 22 VAL H . 30522 1 217 . 1 1 22 22 VAL HA H 1 4.259 0.002 . . . . . . A 22 VAL HA . 30522 1 218 . 1 1 22 22 VAL HB H 1 1.836 0.001 . . . . . . A 22 VAL HB . 30522 1 219 . 1 1 22 22 VAL HG11 H 1 0.891 0.002 . . . . . . A 22 VAL HG11 . 30522 1 220 . 1 1 22 22 VAL HG12 H 1 0.891 0.002 . . . . . . A 22 VAL HG12 . 30522 1 221 . 1 1 22 22 VAL HG13 H 1 0.891 0.002 . . . . . . A 22 VAL HG13 . 30522 1 222 . 1 1 22 22 VAL HG21 H 1 0.706 0.003 . . . . . . A 22 VAL HG21 . 30522 1 223 . 1 1 22 22 VAL HG22 H 1 0.706 0.003 . . . . . . A 22 VAL HG22 . 30522 1 224 . 1 1 22 22 VAL HG23 H 1 0.706 0.003 . . . . . . A 22 VAL HG23 . 30522 1 225 . 1 1 22 22 VAL CA C 13 59.615 0.000 . . . . . . A 22 VAL CA . 30522 1 226 . 1 1 22 22 VAL CB C 13 30.215 0.000 . . . . . . A 22 VAL CB . 30522 1 227 . 1 1 22 22 VAL CG2 C 13 20.140 0.000 . . . . . . A 22 VAL CG2 . 30522 1 228 . 1 1 22 22 VAL N N 15 115.266 0.000 . . . . . . A 22 VAL N . 30522 1 229 . 1 1 23 23 CYS H H 1 9.490 0.002 . . . . . . A 23 CYS H . 30522 1 230 . 1 1 23 23 CYS HA H 1 4.584 0.002 . . . . . . A 23 CYS HA . 30522 1 231 . 1 1 23 23 CYS HB2 H 1 2.593 0.003 . . . . . . A 23 CYS HB2 . 30522 1 232 . 1 1 23 23 CYS HB3 H 1 3.146 0.002 . . . . . . A 23 CYS HB3 . 30522 1 233 . 1 1 23 23 CYS CA C 13 56.021 0.000 . . . . . . A 23 CYS CA . 30522 1 234 . 1 1 23 23 CYS CB C 13 37.735 0.014 . . . . . . A 23 CYS CB . 30522 1 235 . 1 1 23 23 CYS N N 15 125.591 0.000 . . . . . . A 23 CYS N . 30522 1 236 . 1 1 24 24 SER H H 1 8.277 0.001 . . . . . . A 24 SER H . 30522 1 237 . 1 1 24 24 SER HA H 1 4.378 0.006 . . . . . . A 24 SER HA . 30522 1 238 . 1 1 24 24 SER HB2 H 1 3.825 0.003 . . . . . . A 24 SER HB2 . 30522 1 239 . 1 1 24 24 SER HB3 H 1 4.021 0.004 . . . . . . A 24 SER HB3 . 30522 1 240 . 1 1 24 24 SER CA C 13 53.477 0.000 . . . . . . A 24 SER CA . 30522 1 241 . 1 1 24 24 SER CB C 13 63.680 0.014 . . . . . . A 24 SER CB . 30522 1 242 . 1 1 24 24 SER N N 15 123.472 0.000 . . . . . . A 24 SER N . 30522 1 243 . 1 1 25 25 ARG H H 1 9.007 0.002 . . . . . . A 25 ARG H . 30522 1 244 . 1 1 25 25 ARG HA H 1 3.815 0.003 . . . . . . A 25 ARG HA . 30522 1 245 . 1 1 25 25 ARG HB2 H 1 1.814 0.002 . . . . . . A 25 ARG HB2 . 30522 1 246 . 1 1 25 25 ARG HB3 H 1 1.814 0.002 . . . . . . A 25 ARG HB3 . 30522 1 247 . 1 1 25 25 ARG HG2 H 1 1.570 0.005 . . . . . . A 25 ARG HG2 . 30522 1 248 . 1 1 25 25 ARG HG3 H 1 1.706 0.001 . . . . . . A 25 ARG HG3 . 30522 1 249 . 1 1 25 25 ARG HD2 H 1 3.204 0.004 . . . . . . A 25 ARG HD2 . 30522 1 250 . 1 1 25 25 ARG HD3 H 1 3.204 0.004 . . . . . . A 25 ARG HD3 . 30522 1 251 . 1 1 25 25 ARG HE H 1 7.306 0.003 . . . . . . A 25 ARG HE . 30522 1 252 . 1 1 25 25 ARG CA C 13 59.263 0.000 . . . . . . A 25 ARG CA . 30522 1 253 . 1 1 25 25 ARG CB C 13 29.621 0.000 . . . . . . A 25 ARG CB . 30522 1 254 . 1 1 25 25 ARG CG C 13 28.492 0.000 . . . . . . A 25 ARG CG . 30522 1 255 . 1 1 25 25 ARG CD C 13 43.642 0.000 . . . . . . A 25 ARG CD . 30522 1 256 . 1 1 25 25 ARG N N 15 131.161 0.000 . . . . . . A 25 ARG N . 30522 1 257 . 1 1 26 26 LEU H H 1 7.491 0.005 . . . . . . A 26 LEU H . 30522 1 258 . 1 1 26 26 LEU HA H 1 4.053 0.002 . . . . . . A 26 LEU HA . 30522 1 259 . 1 1 26 26 LEU HB2 H 1 0.948 0.000 . . . . . . A 26 LEU HB2 . 30522 1 260 . 1 1 26 26 LEU HB3 H 1 1.267 0.002 . . . . . . A 26 LEU HB3 . 30522 1 261 . 1 1 26 26 LEU HG H 1 0.794 0.008 . . . . . . A 26 LEU HG . 30522 1 262 . 1 1 26 26 LEU HD11 H 1 0.748 0.002 . . . . . . A 26 LEU HD11 . 30522 1 263 . 1 1 26 26 LEU HD12 H 1 0.748 0.002 . . . . . . A 26 LEU HD12 . 30522 1 264 . 1 1 26 26 LEU HD13 H 1 0.748 0.002 . . . . . . A 26 LEU HD13 . 30522 1 265 . 1 1 26 26 LEU HD21 H 1 0.629 0.002 . . . . . . A 26 LEU HD21 . 30522 1 266 . 1 1 26 26 LEU HD22 H 1 0.629 0.002 . . . . . . A 26 LEU HD22 . 30522 1 267 . 1 1 26 26 LEU HD23 H 1 0.629 0.002 . . . . . . A 26 LEU HD23 . 30522 1 268 . 1 1 26 26 LEU CA C 13 56.444 0.000 . . . . . . A 26 LEU CA . 30522 1 269 . 1 1 26 26 LEU CB C 13 42.816 0.000 . . . . . . A 26 LEU CB . 30522 1 270 . 1 1 26 26 LEU CG C 13 26.870 0.000 . . . . . . A 26 LEU CG . 30522 1 271 . 1 1 26 26 LEU CD1 C 13 23.230 0.000 . . . . . . A 26 LEU CD1 . 30522 1 272 . 1 1 26 26 LEU CD2 C 13 24.302 0.000 . . . . . . A 26 LEU CD2 . 30522 1 273 . 1 1 26 26 LEU N N 15 116.760 0.000 . . . . . . A 26 LEU N . 30522 1 274 . 1 1 27 27 HIS H H 1 7.419 0.002 . . . . . . A 27 HIS H . 30522 1 275 . 1 1 27 27 HIS HA H 1 4.195 0.001 . . . . . . A 27 HIS HA . 30522 1 276 . 1 1 27 27 HIS HB2 H 1 1.044 0.003 . . . . . . A 27 HIS HB2 . 30522 1 277 . 1 1 27 27 HIS HB3 H 1 1.227 0.004 . . . . . . A 27 HIS HB3 . 30522 1 278 . 1 1 27 27 HIS HD2 H 1 6.991 0.003 . . . . . . A 27 HIS HD2 . 30522 1 279 . 1 1 27 27 HIS HE1 H 1 8.658 0.001 . . . . . . A 27 HIS HE1 . 30522 1 280 . 1 1 27 27 HIS CA C 13 54.585 0.000 . . . . . . A 27 HIS CA . 30522 1 281 . 1 1 27 27 HIS CB C 13 27.167 0.014 . . . . . . A 27 HIS CB . 30522 1 282 . 1 1 27 27 HIS N N 15 111.299 0.000 . . . . . . A 27 HIS N . 30522 1 283 . 1 1 28 28 ARG H H 1 8.200 0.003 . . . . . . A 28 ARG H . 30522 1 284 . 1 1 28 28 ARG HA H 1 3.768 0.004 . . . . . . A 28 ARG HA . 30522 1 285 . 1 1 28 28 ARG HB2 H 1 1.284 0.002 . . . . . . A 28 ARG HB2 . 30522 1 286 . 1 1 28 28 ARG HB3 H 1 1.448 0.005 . . . . . . A 28 ARG HB3 . 30522 1 287 . 1 1 28 28 ARG HG2 H 1 2.032 0.001 . . . . . . A 28 ARG HG2 . 30522 1 288 . 1 1 28 28 ARG HG3 H 1 2.356 0.002 . . . . . . A 28 ARG HG3 . 30522 1 289 . 1 1 28 28 ARG HD2 H 1 3.215 0.002 . . . . . . A 28 ARG HD2 . 30522 1 290 . 1 1 28 28 ARG HD3 H 1 3.215 0.002 . . . . . . A 28 ARG HD3 . 30522 1 291 . 1 1 28 28 ARG HE H 1 7.300 0.004 . . . . . . A 28 ARG HE . 30522 1 292 . 1 1 28 28 ARG CA C 13 57.407 0.000 . . . . . . A 28 ARG CA . 30522 1 293 . 1 1 28 28 ARG CB C 13 28.282 0.000 . . . . . . A 28 ARG CB . 30522 1 294 . 1 1 28 28 ARG CG C 13 26.207 0.014 . . . . . . A 28 ARG CG . 30522 1 295 . 1 1 28 28 ARG N N 15 114.938 0.000 . . . . . . A 28 ARG N . 30522 1 296 . 1 1 29 29 TRP H H 1 6.784 0.004 . . . . . . A 29 TRP H . 30522 1 297 . 1 1 29 29 TRP HA H 1 5.733 0.003 . . . . . . A 29 TRP HA . 30522 1 298 . 1 1 29 29 TRP HB2 H 1 3.224 0.004 . . . . . . A 29 TRP HB2 . 30522 1 299 . 1 1 29 29 TRP HB3 H 1 2.713 0.005 . . . . . . A 29 TRP HB3 . 30522 1 300 . 1 1 29 29 TRP HD1 H 1 6.842 0.003 . . . . . . A 29 TRP HD1 . 30522 1 301 . 1 1 29 29 TRP HE1 H 1 10.551 0.003 . . . . . . A 29 TRP HE1 . 30522 1 302 . 1 1 29 29 TRP HE3 H 1 7.577 0.000 . . . . . . A 29 TRP HE3 . 30522 1 303 . 1 1 29 29 TRP HZ2 H 1 7.004 0.002 . . . . . . A 29 TRP HZ2 . 30522 1 304 . 1 1 29 29 TRP HZ3 H 1 7.576 0.002 . . . . . . A 29 TRP HZ3 . 30522 1 305 . 1 1 29 29 TRP HH2 H 1 7.188 0.005 . . . . . . A 29 TRP HH2 . 30522 1 306 . 1 1 29 29 TRP CA C 13 54.672 0.000 . . . . . . A 29 TRP CA . 30522 1 307 . 1 1 29 29 TRP CB C 13 31.002 0.030 . . . . . . A 29 TRP CB . 30522 1 308 . 1 1 29 29 TRP N N 15 110.709 0.000 . . . . . . A 29 TRP N . 30522 1 309 . 1 1 29 29 TRP NE1 N 15 129.424 0.000 . . . . . . A 29 TRP NE1 . 30522 1 310 . 1 1 30 30 CYS H H 1 8.665 0.017 . . . . . . A 30 CYS H . 30522 1 311 . 1 1 30 30 CYS HA H 1 4.930 0.004 . . . . . . A 30 CYS HA . 30522 1 312 . 1 1 30 30 CYS HB2 H 1 2.493 0.002 . . . . . . A 30 CYS HB2 . 30522 1 313 . 1 1 30 30 CYS HB3 H 1 3.168 0.002 . . . . . . A 30 CYS HB3 . 30522 1 314 . 1 1 30 30 CYS CA C 13 54.697 0.000 . . . . . . A 30 CYS CA . 30522 1 315 . 1 1 30 30 CYS CB C 13 39.085 0.012 . . . . . . A 30 CYS CB . 30522 1 316 . 1 1 30 30 CYS N N 15 121.565 0.000 . . . . . . A 30 CYS N . 30522 1 317 . 1 1 31 31 LYS H H 1 9.665 0.002 . . . . . . A 31 LYS H . 30522 1 318 . 1 1 31 31 LYS HA H 1 4.697 0.003 . . . . . . A 31 LYS HA . 30522 1 319 . 1 1 31 31 LYS HB2 H 1 1.831 0.004 . . . . . . A 31 LYS HB2 . 30522 1 320 . 1 1 31 31 LYS HB3 H 1 2.102 0.003 . . . . . . A 31 LYS HB3 . 30522 1 321 . 1 1 31 31 LYS HG2 H 1 1.399 0.002 . . . . . . A 31 LYS HG2 . 30522 1 322 . 1 1 31 31 LYS HG3 H 1 1.614 0.004 . . . . . . A 31 LYS HG3 . 30522 1 323 . 1 1 31 31 LYS HD2 H 1 1.756 0.002 . . . . . . A 31 LYS HD2 . 30522 1 324 . 1 1 31 31 LYS HD3 H 1 1.756 0.002 . . . . . . A 31 LYS HD3 . 30522 1 325 . 1 1 31 31 LYS CA C 13 53.376 0.000 . . . . . . A 31 LYS CA . 30522 1 326 . 1 1 31 31 LYS CB C 13 35.776 0.031 . . . . . . A 31 LYS CB . 30522 1 327 . 1 1 31 31 LYS CG C 13 23.651 0.008 . . . . . . A 31 LYS CG . 30522 1 328 . 1 1 31 31 LYS CD C 13 29.381 0.000 . . . . . . A 31 LYS CD . 30522 1 329 . 1 1 31 31 LYS N N 15 126.467 0.000 . . . . . . A 31 LYS N . 30522 1 330 . 1 1 32 32 TYR H H 1 7.987 0.003 . . . . . . A 32 TYR H . 30522 1 331 . 1 1 32 32 TYR HA H 1 4.855 0.005 . . . . . . A 32 TYR HA . 30522 1 332 . 1 1 32 32 TYR HB2 H 1 2.976 0.005 . . . . . . A 32 TYR HB2 . 30522 1 333 . 1 1 32 32 TYR HB3 H 1 2.725 0.003 . . . . . . A 32 TYR HB3 . 30522 1 334 . 1 1 32 32 TYR HD1 H 1 7.178 0.004 . . . . . . A 32 TYR HD1 . 30522 1 335 . 1 1 32 32 TYR HD2 H 1 7.178 0.004 . . . . . . A 32 TYR HD2 . 30522 1 336 . 1 1 32 32 TYR HE1 H 1 6.767 0.002 . . . . . . A 32 TYR HE1 . 30522 1 337 . 1 1 32 32 TYR HE2 H 1 6.767 0.002 . . . . . . A 32 TYR HE2 . 30522 1 338 . 1 1 32 32 TYR CA C 13 58.832 0.000 . . . . . . A 32 TYR CA . 30522 1 339 . 1 1 32 32 TYR CB C 13 38.459 0.010 . . . . . . A 32 TYR CB . 30522 1 340 . 1 1 32 32 TYR N N 15 120.184 0.000 . . . . . . A 32 TYR N . 30522 1 341 . 1 1 33 33 VAL H H 1 8.374 0.001 . . . . . . A 33 VAL H . 30522 1 342 . 1 1 33 33 VAL HA H 1 3.834 0.003 . . . . . . A 33 VAL HA . 30522 1 343 . 1 1 33 33 VAL HB H 1 1.874 0.002 . . . . . . A 33 VAL HB . 30522 1 344 . 1 1 33 33 VAL HG11 H 1 0.804 0.001 . . . . . . A 33 VAL HG11 . 30522 1 345 . 1 1 33 33 VAL HG12 H 1 0.804 0.001 . . . . . . A 33 VAL HG12 . 30522 1 346 . 1 1 33 33 VAL HG13 H 1 0.804 0.001 . . . . . . A 33 VAL HG13 . 30522 1 347 . 1 1 33 33 VAL HG21 H 1 0.675 0.001 . . . . . . A 33 VAL HG21 . 30522 1 348 . 1 1 33 33 VAL HG22 H 1 0.675 0.001 . . . . . . A 33 VAL HG22 . 30522 1 349 . 1 1 33 33 VAL HG23 H 1 0.675 0.001 . . . . . . A 33 VAL HG23 . 30522 1 350 . 1 1 33 33 VAL CA C 13 63.504 0.000 . . . . . . A 33 VAL CA . 30522 1 351 . 1 1 33 33 VAL CB C 13 32.933 0.000 . . . . . . A 33 VAL CB . 30522 1 352 . 1 1 33 33 VAL CG1 C 13 21.072 0.000 . . . . . . A 33 VAL CG1 . 30522 1 353 . 1 1 33 33 VAL CG2 C 13 21.092 0.000 . . . . . . A 33 VAL CG2 . 30522 1 354 . 1 1 33 33 VAL N N 15 122.844 0.000 . . . . . . A 33 VAL N . 30522 1 355 . 1 1 34 34 PHE H H 1 8.024 0.001 . . . . . . A 34 PHE H . 30522 1 356 . 1 1 34 34 PHE HA H 1 4.735 0.001 . . . . . . A 34 PHE HA . 30522 1 357 . 1 1 34 34 PHE HB2 H 1 3.003 0.006 . . . . . . A 34 PHE HB2 . 30522 1 358 . 1 1 34 34 PHE HB3 H 1 3.218 0.006 . . . . . . A 34 PHE HB3 . 30522 1 359 . 1 1 34 34 PHE HD1 H 1 7.326 0.003 . . . . . . A 34 PHE HD1 . 30522 1 360 . 1 1 34 34 PHE HD2 H 1 7.326 0.003 . . . . . . A 34 PHE HD2 . 30522 1 361 . 1 1 34 34 PHE CA C 13 56.554 0.000 . . . . . . A 34 PHE CA . 30522 1 362 . 1 1 34 34 PHE CB C 13 39.780 0.024 . . . . . . A 34 PHE CB . 30522 1 363 . 1 1 34 34 PHE N N 15 120.725 0.000 . . . . . . A 34 PHE N . 30522 1 stop_ save_