data_36047 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36047 _Entry.Title ; Solution NMR structure of peptide toxin SsTx from Scolopendra subspinipes mutilans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-23 _Entry.Accession_date 2017-02-16 _Entry.Last_release_date 2017-02-16 _Entry.Original_release_date 2017-02-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _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 . 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 F. Wu F. . . . 36047 2 L. Luo L. . . . 36047 3 D. Qu D. . . . 36047 4 L. Zhang L. . . . 36047 5 C. Tian C. . . . 36047 6 R. Lai R. . . . 36047 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Chinese red-headed centipede' . 36047 'peptide toxin' . 36047 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36047 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 296 36047 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-01-22 . original BMRB . 36047 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5X0S 'BMRB Entry Tracking System' 36047 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36047 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of peptide toxin SsTx from Scolopendra subspinipes mutilans ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 F. Wu F. . . . 36047 1 2 L. Luo L. . . . 36047 1 3 D. Qu D. . . . 36047 1 4 L. Zhang L. . . . 36047 1 5 C. Tian C. . . . 36047 1 6 R. Lai R. . . . 36047 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36047 _Assembly.ID 1 _Assembly.Name SsTx _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 . . . . . . 36047 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 entity_1 1 CYS 20 20 SG . 1 entity_1 1 CYS 46 46 SG . . . 20 CYS . . . . 46 CYS . 36047 1 2 disulfide single . 1 entity_1 1 CYS 24 24 SG . 1 entity_1 1 CYS 48 48 SG . . . 24 CYS . . . . 48 CYS . 36047 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 20 20 HG . 20 . . 36047 1 2 . 1 1 CYS 24 24 HG . 24 . . 36047 1 3 . 1 1 CYS 46 46 HG . 46 . . 36047 1 4 . 1 1 CYS 48 48 HG . 48 . . 36047 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36047 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SsTx _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 ; EVIKKDTPYKKRKFPYKSEC LKACATSFTGGDESRIQEGK PGFFKCTCYFTTG ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6032.960 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLU . 36047 1 2 2 VAL . 36047 1 3 3 ILE . 36047 1 4 4 LYS . 36047 1 5 5 LYS . 36047 1 6 6 ASP . 36047 1 7 7 THR . 36047 1 8 8 PRO . 36047 1 9 9 TYR . 36047 1 10 10 LYS . 36047 1 11 11 LYS . 36047 1 12 12 ARG . 36047 1 13 13 LYS . 36047 1 14 14 PHE . 36047 1 15 15 PRO . 36047 1 16 16 TYR . 36047 1 17 17 LYS . 36047 1 18 18 SER . 36047 1 19 19 GLU . 36047 1 20 20 CYS . 36047 1 21 21 LEU . 36047 1 22 22 LYS . 36047 1 23 23 ALA . 36047 1 24 24 CYS . 36047 1 25 25 ALA . 36047 1 26 26 THR . 36047 1 27 27 SER . 36047 1 28 28 PHE . 36047 1 29 29 THR . 36047 1 30 30 GLY . 36047 1 31 31 GLY . 36047 1 32 32 ASP . 36047 1 33 33 GLU . 36047 1 34 34 SER . 36047 1 35 35 ARG . 36047 1 36 36 ILE . 36047 1 37 37 GLN . 36047 1 38 38 GLU . 36047 1 39 39 GLY . 36047 1 40 40 LYS . 36047 1 41 41 PRO . 36047 1 42 42 GLY . 36047 1 43 43 PHE . 36047 1 44 44 PHE . 36047 1 45 45 LYS . 36047 1 46 46 CYS . 36047 1 47 47 THR . 36047 1 48 48 CYS . 36047 1 49 49 TYR . 36047 1 50 50 PHE . 36047 1 51 51 THR . 36047 1 52 52 THR . 36047 1 53 53 GLY . 36047 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 . GLU 1 1 36047 1 . VAL 2 2 36047 1 . ILE 3 3 36047 1 . LYS 4 4 36047 1 . LYS 5 5 36047 1 . ASP 6 6 36047 1 . THR 7 7 36047 1 . PRO 8 8 36047 1 . TYR 9 9 36047 1 . LYS 10 10 36047 1 . LYS 11 11 36047 1 . ARG 12 12 36047 1 . LYS 13 13 36047 1 . PHE 14 14 36047 1 . PRO 15 15 36047 1 . TYR 16 16 36047 1 . LYS 17 17 36047 1 . SER 18 18 36047 1 . GLU 19 19 36047 1 . CYS 20 20 36047 1 . LEU 21 21 36047 1 . LYS 22 22 36047 1 . ALA 23 23 36047 1 . CYS 24 24 36047 1 . ALA 25 25 36047 1 . THR 26 26 36047 1 . SER 27 27 36047 1 . PHE 28 28 36047 1 . THR 29 29 36047 1 . GLY 30 30 36047 1 . GLY 31 31 36047 1 . ASP 32 32 36047 1 . GLU 33 33 36047 1 . SER 34 34 36047 1 . ARG 35 35 36047 1 . ILE 36 36 36047 1 . GLN 37 37 36047 1 . GLU 38 38 36047 1 . GLY 39 39 36047 1 . LYS 40 40 36047 1 . PRO 41 41 36047 1 . GLY 42 42 36047 1 . PHE 43 43 36047 1 . PHE 44 44 36047 1 . LYS 45 45 36047 1 . CYS 46 46 36047 1 . THR 47 47 36047 1 . CYS 48 48 36047 1 . TYR 49 49 36047 1 . PHE 50 50 36047 1 . THR 51 51 36047 1 . THR 52 52 36047 1 . GLY 53 53 36047 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 36047 _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 . 251420 organism . 'Scolopendra mutilans' 'Scolopendra mutilans' . . Eukaryota Metazoa Scolopendra mutilans . . . . . . . . . . . . . 36047 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 36047 _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' . . . . . . . . . . . . . . . . 36047 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36047 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM sodium chloride, 50mM sodium phosphate, 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 SsTx 'natural abundance' . . 1 $entity_1 . protein 5 . . mM . . . . 36047 1 2 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM 2 . . . 36047 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM 2 . . . 36047 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36047 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36047 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 36047 _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' 0.35 0.01 M 36047 1 pH 7.4 0.05 pH 36047 1 pressure 1 0.01 atm 36047 1 temperature 298 0.2 K 36047 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36047 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36047 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36047 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36047 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 36047 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 36047 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36047 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36047 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36047 4 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36047 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36047 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36047 1 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 36047 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 36047 _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 Varian INOVA . 700 . . . 36047 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 36047 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36047 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36047 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36047 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 36047 _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 0.000 internal direct 1.0 . . . . . 36047 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 36047 _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 0.01 _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 DQF-COSY' 1 $sample_1 isotropic 36047 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36047 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36047 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 GLU HA H 1 4.032 0.01 . . . . . . A 1 GLU HA . 36047 1 2 . 1 1 1 1 GLU HB2 H 1 2.016 0.01 . . . . . . A 1 GLU HB2 . 36047 1 3 . 1 1 1 1 GLU HB3 H 1 2.016 0.01 . . . . . . A 1 GLU HB3 . 36047 1 4 . 1 1 1 1 GLU HG2 H 1 2.220 0.01 . . . . . . A 1 GLU HG2 . 36047 1 5 . 1 1 1 1 GLU HG3 H 1 2.220 0.01 . . . . . . A 1 GLU HG3 . 36047 1 6 . 1 1 2 2 VAL H H 1 8.619 0.01 . . . . . . A 2 VAL H . 36047 1 7 . 1 1 2 2 VAL HA H 1 4.336 0.01 . . . . . . A 2 VAL HA . 36047 1 8 . 1 1 2 2 VAL HB H 1 1.868 0.01 . . . . . . A 2 VAL HB . 36047 1 9 . 1 1 2 2 VAL HG11 H 1 0.853 0.01 . . . . . . A 2 VAL HG11 . 36047 1 10 . 1 1 2 2 VAL HG12 H 1 0.853 0.01 . . . . . . A 2 VAL HG12 . 36047 1 11 . 1 1 2 2 VAL HG13 H 1 0.853 0.01 . . . . . . A 2 VAL HG13 . 36047 1 12 . 1 1 2 2 VAL HG21 H 1 0.802 0.01 . . . . . . A 2 VAL HG21 . 36047 1 13 . 1 1 2 2 VAL HG22 H 1 0.802 0.01 . . . . . . A 2 VAL HG22 . 36047 1 14 . 1 1 2 2 VAL HG23 H 1 0.802 0.01 . . . . . . A 2 VAL HG23 . 36047 1 15 . 1 1 3 3 ILE H H 1 8.829 0.01 . . . . . . A 3 ILE H . 36047 1 16 . 1 1 3 3 ILE HA H 1 3.928 0.01 . . . . . . A 3 ILE HA . 36047 1 17 . 1 1 3 3 ILE HB H 1 1.422 0.01 . . . . . . A 3 ILE HB . 36047 1 18 . 1 1 3 3 ILE HG12 H 1 0.839 0.01 . . . . . . A 3 ILE HG12 . 36047 1 19 . 1 1 3 3 ILE HG13 H 1 0.720 0.01 . . . . . . A 3 ILE HG13 . 36047 1 20 . 1 1 3 3 ILE HG21 H 1 0.528 0.01 . . . . . . A 3 ILE HG21 . 36047 1 21 . 1 1 3 3 ILE HG22 H 1 0.528 0.01 . . . . . . A 3 ILE HG22 . 36047 1 22 . 1 1 3 3 ILE HG23 H 1 0.528 0.01 . . . . . . A 3 ILE HG23 . 36047 1 23 . 1 1 3 3 ILE HD11 H 1 0.432 0.01 . . . . . . A 3 ILE HD11 . 36047 1 24 . 1 1 3 3 ILE HD12 H 1 0.432 0.01 . . . . . . A 3 ILE HD12 . 36047 1 25 . 1 1 3 3 ILE HD13 H 1 0.432 0.01 . . . . . . A 3 ILE HD13 . 36047 1 26 . 1 1 4 4 LYS H H 1 7.601 0.01 . . . . . . A 4 LYS H . 36047 1 27 . 1 1 4 4 LYS HA H 1 5.145 0.01 . . . . . . A 4 LYS HA . 36047 1 28 . 1 1 4 4 LYS HB2 H 1 1.278 0.01 . . . . . . A 4 LYS HB2 . 36047 1 29 . 1 1 4 4 LYS HB3 H 1 1.278 0.01 . . . . . . A 4 LYS HB3 . 36047 1 30 . 1 1 4 4 LYS HG2 H 1 0.535 0.01 . . . . . . A 4 LYS HG2 . 36047 1 31 . 1 1 4 4 LYS HD2 H 1 1.398 0.01 . . . . . . A 4 LYS HD2 . 36047 1 32 . 1 1 4 4 LYS HD3 H 1 1.069 0.01 . . . . . . A 4 LYS HD3 . 36047 1 33 . 1 1 4 4 LYS HE2 H 1 2.751 0.01 . . . . . . A 4 LYS HE2 . 36047 1 34 . 1 1 4 4 LYS HE3 H 1 2.751 0.01 . . . . . . A 4 LYS HE3 . 36047 1 35 . 1 1 5 5 LYS H H 1 8.828 0.01 . . . . . . A 5 LYS H . 36047 1 36 . 1 1 5 5 LYS HA H 1 4.397 0.01 . . . . . . A 5 LYS HA . 36047 1 37 . 1 1 5 5 LYS HB2 H 1 1.511 0.01 . . . . . . A 5 LYS HB2 . 36047 1 38 . 1 1 5 5 LYS HB3 H 1 1.511 0.01 . . . . . . A 5 LYS HB3 . 36047 1 39 . 1 1 5 5 LYS HG2 H 1 0.927 0.01 . . . . . . A 5 LYS HG2 . 36047 1 40 . 1 1 5 5 LYS HG3 H 1 0.927 0.01 . . . . . . A 5 LYS HG3 . 36047 1 41 . 1 1 5 5 LYS HD2 H 1 1.362 0.01 . . . . . . A 5 LYS HD2 . 36047 1 42 . 1 1 5 5 LYS HD3 H 1 1.219 0.01 . . . . . . A 5 LYS HD3 . 36047 1 43 . 1 1 5 5 LYS HE2 H 1 2.936 0.01 . . . . . . A 5 LYS HE2 . 36047 1 44 . 1 1 5 5 LYS HE3 H 1 2.952 0.01 . . . . . . A 5 LYS HE3 . 36047 1 45 . 1 1 6 6 ASP H H 1 8.559 0.01 . . . . . . A 6 ASP H . 36047 1 46 . 1 1 6 6 ASP HA H 1 4.864 0.01 . . . . . . A 6 ASP HA . 36047 1 47 . 1 1 6 6 ASP HB2 H 1 2.620 0.01 . . . . . . A 6 ASP HB2 . 36047 1 48 . 1 1 6 6 ASP HB3 H 1 2.481 0.01 . . . . . . A 6 ASP HB3 . 36047 1 49 . 1 1 7 7 THR H H 1 9.078 0.01 . . . . . . A 7 THR H . 36047 1 50 . 1 1 7 7 THR HA H 1 5.252 0.01 . . . . . . A 7 THR HA . 36047 1 51 . 1 1 7 7 THR HB H 1 4.174 0.01 . . . . . . A 7 THR HB . 36047 1 52 . 1 1 7 7 THR HG21 H 1 1.058 0.01 . . . . . . A 7 THR HG21 . 36047 1 53 . 1 1 7 7 THR HG22 H 1 1.058 0.01 . . . . . . A 7 THR HG22 . 36047 1 54 . 1 1 7 7 THR HG23 H 1 1.058 0.01 . . . . . . A 7 THR HG23 . 36047 1 55 . 1 1 8 8 PRO HA H 1 4.528 0.01 . . . . . . A 8 PRO HA . 36047 1 56 . 1 1 8 8 PRO HB2 H 1 1.973 0.01 . . . . . . A 8 PRO HB2 . 36047 1 57 . 1 1 8 8 PRO HB3 H 1 1.825 0.01 . . . . . . A 8 PRO HB3 . 36047 1 58 . 1 1 8 8 PRO HG2 H 1 1.615 0.01 . . . . . . A 8 PRO HG2 . 36047 1 59 . 1 1 8 8 PRO HG3 H 1 1.615 0.01 . . . . . . A 8 PRO HG3 . 36047 1 60 . 1 1 9 9 TYR H H 1 8.235 0.01 . . . . . . A 9 TYR H . 36047 1 61 . 1 1 9 9 TYR HA H 1 4.323 0.01 . . . . . . A 9 TYR HA . 36047 1 62 . 1 1 9 9 TYR HB2 H 1 2.966 0.01 . . . . . . A 9 TYR HB2 . 36047 1 63 . 1 1 9 9 TYR HB3 H 1 2.389 0.01 . . . . . . A 9 TYR HB3 . 36047 1 64 . 1 1 9 9 TYR HD1 H 1 7.034 0.01 . . . . . . A 9 TYR HD1 . 36047 1 65 . 1 1 9 9 TYR HD2 H 1 7.034 0.01 . . . . . . A 9 TYR HD2 . 36047 1 66 . 1 1 9 9 TYR HE1 H 1 6.640 0.01 . . . . . . A 9 TYR HE1 . 36047 1 67 . 1 1 9 9 TYR HE2 H 1 6.640 0.01 . . . . . . A 9 TYR HE2 . 36047 1 68 . 1 1 10 10 LYS H H 1 8.016 0.01 . . . . . . A 10 LYS H . 36047 1 69 . 1 1 10 10 LYS HA H 1 4.082 0.01 . . . . . . A 10 LYS HA . 36047 1 70 . 1 1 10 10 LYS HB2 H 1 1.685 0.01 . . . . . . A 10 LYS HB2 . 36047 1 71 . 1 1 10 10 LYS HB3 H 1 1.464 0.01 . . . . . . A 10 LYS HB3 . 36047 1 72 . 1 1 10 10 LYS HG2 H 1 1.235 0.01 . . . . . . A 10 LYS HG2 . 36047 1 73 . 1 1 10 10 LYS HG3 H 1 1.235 0.01 . . . . . . A 10 LYS HG3 . 36047 1 74 . 1 1 10 10 LYS HD2 H 1 1.305 0.01 . . . . . . A 10 LYS HD2 . 36047 1 75 . 1 1 10 10 LYS HD3 H 1 1.305 0.01 . . . . . . A 10 LYS HD3 . 36047 1 76 . 1 1 10 10 LYS HE2 H 1 2.794 0.01 . . . . . . A 10 LYS HE2 . 36047 1 77 . 1 1 10 10 LYS HE3 H 1 2.794 0.01 . . . . . . A 10 LYS HE3 . 36047 1 78 . 1 1 11 11 LYS H H 1 6.573 0.01 . . . . . . A 11 LYS H . 36047 1 79 . 1 1 11 11 LYS HA H 1 3.907 0.01 . . . . . . A 11 LYS HA . 36047 1 80 . 1 1 11 11 LYS HB2 H 1 1.702 0.01 . . . . . . A 11 LYS HB2 . 36047 1 81 . 1 1 11 11 LYS HB3 H 1 1.702 0.01 . . . . . . A 11 LYS HB3 . 36047 1 82 . 1 1 11 11 LYS HG2 H 1 1.202 0.01 . . . . . . A 11 LYS HG2 . 36047 1 83 . 1 1 11 11 LYS HG3 H 1 1.202 0.01 . . . . . . A 11 LYS HG3 . 36047 1 84 . 1 1 11 11 LYS HD2 H 1 1.328 0.01 . . . . . . A 11 LYS HD2 . 36047 1 85 . 1 1 11 11 LYS HD3 H 1 1.328 0.01 . . . . . . A 11 LYS HD3 . 36047 1 86 . 1 1 11 11 LYS HE2 H 1 2.865 0.01 . . . . . . A 11 LYS HE2 . 36047 1 87 . 1 1 11 11 LYS HE3 H 1 2.865 0.01 . . . . . . A 11 LYS HE3 . 36047 1 88 . 1 1 12 12 ARG H H 1 7.119 0.01 . . . . . . A 12 ARG H . 36047 1 89 . 1 1 12 12 ARG HA H 1 4.213 0.01 . . . . . . A 12 ARG HA . 36047 1 90 . 1 1 12 12 ARG HB2 H 1 1.712 0.01 . . . . . . A 12 ARG HB2 . 36047 1 91 . 1 1 12 12 ARG HB3 H 1 1.653 0.01 . . . . . . A 12 ARG HB3 . 36047 1 92 . 1 1 12 12 ARG HG2 H 1 1.318 0.01 . . . . . . A 12 ARG HG2 . 36047 1 93 . 1 1 12 12 ARG HG3 H 1 1.318 0.01 . . . . . . A 12 ARG HG3 . 36047 1 94 . 1 1 12 12 ARG HD2 H 1 3.060 0.01 . . . . . . A 12 ARG HD2 . 36047 1 95 . 1 1 12 12 ARG HD3 H 1 2.986 0.01 . . . . . . A 12 ARG HD3 . 36047 1 96 . 1 1 15 15 PRO HA H 1 4.164 0.01 . . . . . . A 15 PRO HA . 36047 1 97 . 1 1 15 15 PRO HD2 H 1 3.596 0.01 . . . . . . A 15 PRO HD2 . 36047 1 98 . 1 1 15 15 PRO HD3 H 1 3.596 0.01 . . . . . . A 15 PRO HD3 . 36047 1 99 . 1 1 16 16 TYR H H 1 7.835 0.01 . . . . . . A 16 TYR H . 36047 1 100 . 1 1 16 16 TYR HA H 1 3.935 0.01 . . . . . . A 16 TYR HA . 36047 1 101 . 1 1 16 16 TYR HB2 H 1 3.089 0.01 . . . . . . A 16 TYR HB2 . 36047 1 102 . 1 1 16 16 TYR HB3 H 1 2.410 0.01 . . . . . . A 16 TYR HB3 . 36047 1 103 . 1 1 16 16 TYR HD1 H 1 7.056 0.01 . . . . . . A 16 TYR HD1 . 36047 1 104 . 1 1 16 16 TYR HD2 H 1 7.056 0.01 . . . . . . A 16 TYR HD2 . 36047 1 105 . 1 1 17 17 LYS H H 1 7.686 0.01 . . . . . . A 17 LYS H . 36047 1 106 . 1 1 17 17 LYS HA H 1 4.935 0.01 . . . . . . A 17 LYS HA . 36047 1 107 . 1 1 17 17 LYS HB2 H 1 1.947 0.01 . . . . . . A 17 LYS HB2 . 36047 1 108 . 1 1 17 17 LYS HB3 H 1 1.792 0.01 . . . . . . A 17 LYS HB3 . 36047 1 109 . 1 1 18 18 SER H H 1 8.054 0.01 . . . . . . A 18 SER H . 36047 1 110 . 1 1 18 18 SER HA H 1 4.796 0.01 . . . . . . A 18 SER HA . 36047 1 111 . 1 1 18 18 SER HB2 H 1 4.654 0.01 . . . . . . A 18 SER HB2 . 36047 1 112 . 1 1 18 18 SER HB3 H 1 4.654 0.01 . . . . . . A 18 SER HB3 . 36047 1 113 . 1 1 19 19 GLU H H 1 6.720 0.01 . . . . . . A 19 GLU H . 36047 1 114 . 1 1 19 19 GLU HA H 1 4.044 0.01 . . . . . . A 19 GLU HA . 36047 1 115 . 1 1 19 19 GLU HB2 H 1 2.337 0.01 . . . . . . A 19 GLU HB2 . 36047 1 116 . 1 1 19 19 GLU HB3 H 1 2.293 0.01 . . . . . . A 19 GLU HB3 . 36047 1 117 . 1 1 19 19 GLU HG2 H 1 1.620 0.01 . . . . . . A 19 GLU HG2 . 36047 1 118 . 1 1 19 19 GLU HG3 H 1 1.620 0.01 . . . . . . A 19 GLU HG3 . 36047 1 119 . 1 1 20 20 CYS H H 1 7.928 0.01 . . . . . . A 20 CYS H . 36047 1 120 . 1 1 20 20 CYS HA H 1 4.801 0.01 . . . . . . A 20 CYS HA . 36047 1 121 . 1 1 20 20 CYS HB2 H 1 2.730 0.01 . . . . . . A 20 CYS HB2 . 36047 1 122 . 1 1 20 20 CYS HB3 H 1 2.477 0.01 . . . . . . A 20 CYS HB3 . 36047 1 123 . 1 1 21 21 LEU H H 1 8.465 0.01 . . . . . . A 21 LEU H . 36047 1 124 . 1 1 21 21 LEU HA H 1 3.858 0.01 . . . . . . A 21 LEU HA . 36047 1 125 . 1 1 21 21 LEU HB2 H 1 1.775 0.01 . . . . . . A 21 LEU HB2 . 36047 1 126 . 1 1 21 21 LEU HB3 H 1 1.730 0.01 . . . . . . A 21 LEU HB3 . 36047 1 127 . 1 1 21 21 LEU HG H 1 1.634 0.01 . . . . . . A 21 LEU HG . 36047 1 128 . 1 1 21 21 LEU HD11 H 1 0.941 0.01 . . . . . . A 21 LEU HD11 . 36047 1 129 . 1 1 21 21 LEU HD12 H 1 0.941 0.01 . . . . . . A 21 LEU HD12 . 36047 1 130 . 1 1 21 21 LEU HD13 H 1 0.941 0.01 . . . . . . A 21 LEU HD13 . 36047 1 131 . 1 1 21 21 LEU HD21 H 1 0.878 0.01 . . . . . . A 21 LEU HD21 . 36047 1 132 . 1 1 21 21 LEU HD22 H 1 0.878 0.01 . . . . . . A 21 LEU HD22 . 36047 1 133 . 1 1 21 21 LEU HD23 H 1 0.878 0.01 . . . . . . A 21 LEU HD23 . 36047 1 134 . 1 1 22 22 LYS H H 1 6.940 0.01 . . . . . . A 22 LYS H . 36047 1 135 . 1 1 22 22 LYS HA H 1 4.033 0.01 . . . . . . A 22 LYS HA . 36047 1 136 . 1 1 22 22 LYS HB2 H 1 1.925 0.01 . . . . . . A 22 LYS HB2 . 36047 1 137 . 1 1 22 22 LYS HB3 H 1 1.925 0.01 . . . . . . A 22 LYS HB3 . 36047 1 138 . 1 1 22 22 LYS HG2 H 1 1.525 0.01 . . . . . . A 22 LYS HG2 . 36047 1 139 . 1 1 22 22 LYS HG3 H 1 1.525 0.01 . . . . . . A 22 LYS HG3 . 36047 1 140 . 1 1 22 22 LYS HD2 H 1 1.711 0.01 . . . . . . A 22 LYS HD2 . 36047 1 141 . 1 1 22 22 LYS HD3 H 1 1.711 0.01 . . . . . . A 22 LYS HD3 . 36047 1 142 . 1 1 22 22 LYS HE2 H 1 2.989 0.01 . . . . . . A 22 LYS HE2 . 36047 1 143 . 1 1 22 22 LYS HE3 H 1 2.989 0.01 . . . . . . A 22 LYS HE3 . 36047 1 144 . 1 1 23 23 ALA H H 1 8.588 0.01 . . . . . . A 23 ALA H . 36047 1 145 . 1 1 23 23 ALA HA H 1 4.166 0.01 . . . . . . A 23 ALA HA . 36047 1 146 . 1 1 23 23 ALA HB1 H 1 1.621 0.01 . . . . . . A 23 ALA HB1 . 36047 1 147 . 1 1 23 23 ALA HB2 H 1 1.621 0.01 . . . . . . A 23 ALA HB2 . 36047 1 148 . 1 1 23 23 ALA HB3 H 1 1.621 0.01 . . . . . . A 23 ALA HB3 . 36047 1 149 . 1 1 24 24 CYS H H 1 9.035 0.01 . . . . . . A 24 CYS H . 36047 1 150 . 1 1 24 24 CYS HA H 1 4.379 0.01 . . . . . . A 24 CYS HA . 36047 1 151 . 1 1 24 24 CYS HB2 H 1 3.278 0.01 . . . . . . A 24 CYS HB2 . 36047 1 152 . 1 1 24 24 CYS HB3 H 1 2.837 0.01 . . . . . . A 24 CYS HB3 . 36047 1 153 . 1 1 25 25 ALA H H 1 7.930 0.01 . . . . . . A 25 ALA H . 36047 1 154 . 1 1 25 25 ALA HA H 1 4.575 0.01 . . . . . . A 25 ALA HA . 36047 1 155 . 1 1 25 25 ALA HB1 H 1 1.132 0.01 . . . . . . A 25 ALA HB1 . 36047 1 156 . 1 1 25 25 ALA HB2 H 1 1.132 0.01 . . . . . . A 25 ALA HB2 . 36047 1 157 . 1 1 25 25 ALA HB3 H 1 1.132 0.01 . . . . . . A 25 ALA HB3 . 36047 1 158 . 1 1 26 26 THR H H 1 8.728 0.01 . . . . . . A 26 THR H . 36047 1 159 . 1 1 26 26 THR HA H 1 4.165 0.01 . . . . . . A 26 THR HA . 36047 1 160 . 1 1 26 26 THR HB H 1 3.597 0.01 . . . . . . A 26 THR HB . 36047 1 161 . 1 1 26 26 THR HG21 H 1 1.170 0.01 . . . . . . A 26 THR HG21 . 36047 1 162 . 1 1 26 26 THR HG22 H 1 1.170 0.01 . . . . . . A 26 THR HG22 . 36047 1 163 . 1 1 26 26 THR HG23 H 1 1.170 0.01 . . . . . . A 26 THR HG23 . 36047 1 164 . 1 1 27 27 SER H H 1 8.049 0.01 . . . . . . A 27 SER H . 36047 1 165 . 1 1 27 27 SER HA H 1 4.294 0.01 . . . . . . A 27 SER HA . 36047 1 166 . 1 1 27 27 SER HB2 H 1 3.044 0.01 . . . . . . A 27 SER HB2 . 36047 1 167 . 1 1 27 27 SER HB3 H 1 3.044 0.01 . . . . . . A 27 SER HB3 . 36047 1 168 . 1 1 28 28 PHE H H 1 7.418 0.01 . . . . . . A 28 PHE H . 36047 1 169 . 1 1 28 28 PHE HA H 1 4.709 0.01 . . . . . . A 28 PHE HA . 36047 1 170 . 1 1 28 28 PHE HB2 H 1 3.171 0.01 . . . . . . A 28 PHE HB2 . 36047 1 171 . 1 1 28 28 PHE HB3 H 1 2.661 0.01 . . . . . . A 28 PHE HB3 . 36047 1 172 . 1 1 29 29 THR H H 1 9.079 0.01 . . . . . . A 29 THR H . 36047 1 173 . 1 1 29 29 THR HA H 1 5.253 0.01 . . . . . . A 29 THR HA . 36047 1 174 . 1 1 30 30 GLY H H 1 7.270 0.01 . . . . . . A 30 GLY H . 36047 1 175 . 1 1 30 30 GLY HA2 H 1 4.175 0.01 . . . . . . A 30 GLY HA2 . 36047 1 176 . 1 1 30 30 GLY HA3 H 1 4.175 0.01 . . . . . . A 30 GLY HA3 . 36047 1 177 . 1 1 31 31 GLY H H 1 7.187 0.01 . . . . . . A 31 GLY H . 36047 1 178 . 1 1 31 31 GLY HA2 H 1 4.384 0.01 . . . . . . A 31 GLY HA2 . 36047 1 179 . 1 1 31 31 GLY HA3 H 1 4.384 0.01 . . . . . . A 31 GLY HA3 . 36047 1 180 . 1 1 32 32 ASP H H 1 8.557 0.01 . . . . . . A 32 ASP H . 36047 1 181 . 1 1 33 33 GLU H H 1 9.077 0.01 . . . . . . A 33 GLU H . 36047 1 182 . 1 1 33 33 GLU HA H 1 3.789 0.01 . . . . . . A 33 GLU HA . 36047 1 183 . 1 1 34 34 SER H H 1 8.534 0.01 . . . . . . A 34 SER H . 36047 1 184 . 1 1 34 34 SER HA H 1 4.274 0.01 . . . . . . A 34 SER HA . 36047 1 185 . 1 1 34 34 SER HB2 H 1 3.995 0.01 . . . . . . A 34 SER HB2 . 36047 1 186 . 1 1 34 34 SER HB3 H 1 3.995 0.01 . . . . . . A 34 SER HB3 . 36047 1 187 . 1 1 35 35 ARG H H 1 6.653 0.01 . . . . . . A 35 ARG H . 36047 1 188 . 1 1 35 35 ARG HA H 1 4.361 0.01 . . . . . . A 35 ARG HA . 36047 1 189 . 1 1 35 35 ARG HB2 H 1 2.693 0.01 . . . . . . A 35 ARG HB2 . 36047 1 190 . 1 1 35 35 ARG HB3 H 1 1.769 0.01 . . . . . . A 35 ARG HB3 . 36047 1 191 . 1 1 35 35 ARG HG2 H 1 1.566 0.01 . . . . . . A 35 ARG HG2 . 36047 1 192 . 1 1 35 35 ARG HG3 H 1 1.486 0.01 . . . . . . A 35 ARG HG3 . 36047 1 193 . 1 1 35 35 ARG HD2 H 1 3.276 0.01 . . . . . . A 35 ARG HD2 . 36047 1 194 . 1 1 35 35 ARG HD3 H 1 3.181 0.01 . . . . . . A 35 ARG HD3 . 36047 1 195 . 1 1 35 35 ARG HE H 1 6.810 0.01 . . . . . . A 35 ARG HE . 36047 1 196 . 1 1 36 36 ILE H H 1 7.411 0.01 . . . . . . A 36 ILE H . 36047 1 197 . 1 1 36 36 ILE HA H 1 4.426 0.01 . . . . . . A 36 ILE HA . 36047 1 198 . 1 1 36 36 ILE HB H 1 2.469 0.01 . . . . . . A 36 ILE HB . 36047 1 199 . 1 1 36 36 ILE HG12 H 1 1.361 0.01 . . . . . . A 36 ILE HG12 . 36047 1 200 . 1 1 36 36 ILE HG13 H 1 1.361 0.01 . . . . . . A 36 ILE HG13 . 36047 1 201 . 1 1 36 36 ILE HG21 H 1 0.835 0.01 . . . . . . A 36 ILE HG21 . 36047 1 202 . 1 1 36 36 ILE HG22 H 1 0.835 0.01 . . . . . . A 36 ILE HG22 . 36047 1 203 . 1 1 36 36 ILE HG23 H 1 0.835 0.01 . . . . . . A 36 ILE HG23 . 36047 1 204 . 1 1 36 36 ILE HD11 H 1 0.626 0.01 . . . . . . A 36 ILE HD11 . 36047 1 205 . 1 1 36 36 ILE HD12 H 1 0.626 0.01 . . . . . . A 36 ILE HD12 . 36047 1 206 . 1 1 36 36 ILE HD13 H 1 0.626 0.01 . . . . . . A 36 ILE HD13 . 36047 1 207 . 1 1 37 37 GLN H H 1 9.085 0.01 . . . . . . A 37 GLN H . 36047 1 208 . 1 1 37 37 GLN HA H 1 4.209 0.01 . . . . . . A 37 GLN HA . 36047 1 209 . 1 1 37 37 GLN HB2 H 1 1.993 0.01 . . . . . . A 37 GLN HB2 . 36047 1 210 . 1 1 37 37 GLN HB3 H 1 1.886 0.01 . . . . . . A 37 GLN HB3 . 36047 1 211 . 1 1 37 37 GLN HG2 H 1 2.285 0.01 . . . . . . A 37 GLN HG2 . 36047 1 212 . 1 1 37 37 GLN HG3 H 1 2.215 0.01 . . . . . . A 37 GLN HG3 . 36047 1 213 . 1 1 38 38 GLU H H 1 7.815 0.01 . . . . . . A 38 GLU H . 36047 1 214 . 1 1 38 38 GLU HA H 1 4.466 0.01 . . . . . . A 38 GLU HA . 36047 1 215 . 1 1 38 38 GLU HB2 H 1 2.005 0.01 . . . . . . A 38 GLU HB2 . 36047 1 216 . 1 1 38 38 GLU HB3 H 1 1.684 0.01 . . . . . . A 38 GLU HB3 . 36047 1 217 . 1 1 38 38 GLU HG2 H 1 2.140 0.01 . . . . . . A 38 GLU HG2 . 36047 1 218 . 1 1 38 38 GLU HG3 H 1 2.140 0.01 . . . . . . A 38 GLU HG3 . 36047 1 219 . 1 1 39 39 GLY H H 1 8.689 0.01 . . . . . . A 39 GLY H . 36047 1 220 . 1 1 39 39 GLY HA2 H 1 5.149 0.01 . . . . . . A 39 GLY HA2 . 36047 1 221 . 1 1 39 39 GLY HA3 H 1 2.949 0.01 . . . . . . A 39 GLY HA3 . 36047 1 222 . 1 1 40 40 LYS H H 1 9.522 0.01 . . . . . . A 40 LYS H . 36047 1 223 . 1 1 40 40 LYS HA H 1 4.923 0.01 . . . . . . A 40 LYS HA . 36047 1 224 . 1 1 40 40 LYS HB2 H 1 2.019 0.01 . . . . . . A 40 LYS HB2 . 36047 1 225 . 1 1 40 40 LYS HB3 H 1 1.870 0.01 . . . . . . A 40 LYS HB3 . 36047 1 226 . 1 1 40 40 LYS HG2 H 1 1.491 0.01 . . . . . . A 40 LYS HG2 . 36047 1 227 . 1 1 40 40 LYS HG3 H 1 1.455 0.01 . . . . . . A 40 LYS HG3 . 36047 1 228 . 1 1 40 40 LYS HD2 H 1 1.761 0.01 . . . . . . A 40 LYS HD2 . 36047 1 229 . 1 1 40 40 LYS HD3 H 1 1.761 0.01 . . . . . . A 40 LYS HD3 . 36047 1 230 . 1 1 41 41 PRO HA H 1 4.678 0.01 . . . . . . A 41 PRO HA . 36047 1 231 . 1 1 41 41 PRO HB2 H 1 2.055 0.01 . . . . . . A 41 PRO HB2 . 36047 1 232 . 1 1 41 41 PRO HB3 H 1 2.055 0.01 . . . . . . A 41 PRO HB3 . 36047 1 233 . 1 1 41 41 PRO HG2 H 1 1.471 0.01 . . . . . . A 41 PRO HG2 . 36047 1 234 . 1 1 41 41 PRO HG3 H 1 1.237 0.01 . . . . . . A 41 PRO HG3 . 36047 1 235 . 1 1 41 41 PRO HD2 H 1 3.742 0.01 . . . . . . A 41 PRO HD2 . 36047 1 236 . 1 1 41 41 PRO HD3 H 1 3.742 0.01 . . . . . . A 41 PRO HD3 . 36047 1 237 . 1 1 42 42 GLY H H 1 8.475 0.01 . . . . . . A 42 GLY H . 36047 1 238 . 1 1 42 42 GLY HA2 H 1 3.559 0.01 . . . . . . A 42 GLY HA2 . 36047 1 239 . 1 1 42 42 GLY HA3 H 1 4.444 0.01 . . . . . . A 42 GLY HA3 . 36047 1 240 . 1 1 43 43 PHE H H 1 8.354 0.01 . . . . . . A 43 PHE H . 36047 1 241 . 1 1 43 43 PHE HA H 1 4.599 0.01 . . . . . . A 43 PHE HA . 36047 1 242 . 1 1 43 43 PHE HB2 H 1 3.063 0.01 . . . . . . A 43 PHE HB2 . 36047 1 243 . 1 1 43 43 PHE HB3 H 1 3.015 0.01 . . . . . . A 43 PHE HB3 . 36047 1 244 . 1 1 44 44 PHE H H 1 9.806 0.01 . . . . . . A 44 PHE H . 36047 1 245 . 1 1 44 44 PHE HA H 1 4.513 0.01 . . . . . . A 44 PHE HA . 36047 1 246 . 1 1 44 44 PHE HB2 H 1 3.230 0.01 . . . . . . A 44 PHE HB2 . 36047 1 247 . 1 1 44 44 PHE HB3 H 1 2.509 0.01 . . . . . . A 44 PHE HB3 . 36047 1 248 . 1 1 45 45 LYS H H 1 7.613 0.01 . . . . . . A 45 LYS H . 36047 1 249 . 1 1 45 45 LYS HA H 1 5.045 0.01 . . . . . . A 45 LYS HA . 36047 1 250 . 1 1 45 45 LYS HB2 H 1 1.978 0.01 . . . . . . A 45 LYS HB2 . 36047 1 251 . 1 1 45 45 LYS HB3 H 1 1.978 0.01 . . . . . . A 45 LYS HB3 . 36047 1 252 . 1 1 45 45 LYS HG2 H 1 1.616 0.01 . . . . . . A 45 LYS HG2 . 36047 1 253 . 1 1 45 45 LYS HG3 H 1 1.616 0.01 . . . . . . A 45 LYS HG3 . 36047 1 254 . 1 1 45 45 LYS HD2 H 1 0.908 0.01 . . . . . . A 45 LYS HD2 . 36047 1 255 . 1 1 45 45 LYS HD3 H 1 0.908 0.01 . . . . . . A 45 LYS HD3 . 36047 1 256 . 1 1 46 46 CYS H H 1 8.797 0.01 . . . . . . A 46 CYS H . 36047 1 257 . 1 1 46 46 CYS HA H 1 5.093 0.01 . . . . . . A 46 CYS HA . 36047 1 258 . 1 1 46 46 CYS HB2 H 1 2.495 0.01 . . . . . . A 46 CYS HB2 . 36047 1 259 . 1 1 46 46 CYS HB3 H 1 2.433 0.01 . . . . . . A 46 CYS HB3 . 36047 1 260 . 1 1 47 47 THR H H 1 9.288 0.01 . . . . . . A 47 THR H . 36047 1 261 . 1 1 47 47 THR HA H 1 4.866 0.01 . . . . . . A 47 THR HA . 36047 1 262 . 1 1 47 47 THR HB H 1 3.935 0.01 . . . . . . A 47 THR HB . 36047 1 263 . 1 1 47 47 THR HG21 H 1 1.019 0.01 . . . . . . A 47 THR HG21 . 36047 1 264 . 1 1 47 47 THR HG22 H 1 1.019 0.01 . . . . . . A 47 THR HG22 . 36047 1 265 . 1 1 47 47 THR HG23 H 1 1.019 0.01 . . . . . . A 47 THR HG23 . 36047 1 266 . 1 1 48 48 CYS H H 1 9.148 0.01 . . . . . . A 48 CYS H . 36047 1 267 . 1 1 48 48 CYS HA H 1 5.288 0.01 . . . . . . A 48 CYS HA . 36047 1 268 . 1 1 48 48 CYS HB2 H 1 3.370 0.01 . . . . . . A 48 CYS HB2 . 36047 1 269 . 1 1 48 48 CYS HB3 H 1 2.866 0.01 . . . . . . A 48 CYS HB3 . 36047 1 270 . 1 1 49 49 TYR H H 1 9.085 0.01 . . . . . . A 49 TYR H . 36047 1 271 . 1 1 49 49 TYR HA H 1 5.594 0.01 . . . . . . A 49 TYR HA . 36047 1 272 . 1 1 49 49 TYR HB2 H 1 3.072 0.01 . . . . . . A 49 TYR HB2 . 36047 1 273 . 1 1 49 49 TYR HB3 H 1 2.641 0.01 . . . . . . A 49 TYR HB3 . 36047 1 274 . 1 1 49 49 TYR HD1 H 1 6.655 0.01 . . . . . . A 49 TYR HD1 . 36047 1 275 . 1 1 49 49 TYR HD2 H 1 6.655 0.01 . . . . . . A 49 TYR HD2 . 36047 1 276 . 1 1 49 49 TYR HE1 H 1 6.572 0.01 . . . . . . A 49 TYR HE1 . 36047 1 277 . 1 1 49 49 TYR HE2 H 1 6.572 0.01 . . . . . . A 49 TYR HE2 . 36047 1 278 . 1 1 50 50 PHE H H 1 9.199 0.01 . . . . . . A 50 PHE H . 36047 1 279 . 1 1 50 50 PHE HA H 1 5.759 0.01 . . . . . . A 50 PHE HA . 36047 1 280 . 1 1 50 50 PHE HB2 H 1 3.060 0.01 . . . . . . A 50 PHE HB2 . 36047 1 281 . 1 1 50 50 PHE HB3 H 1 2.880 0.01 . . . . . . A 50 PHE HB3 . 36047 1 282 . 1 1 51 51 THR H H 1 8.653 0.01 . . . . . . A 51 THR H . 36047 1 283 . 1 1 51 51 THR HA H 1 5.161 0.01 . . . . . . A 51 THR HA . 36047 1 284 . 1 1 51 51 THR HB H 1 4.350 0.01 . . . . . . A 51 THR HB . 36047 1 285 . 1 1 51 51 THR HG21 H 1 1.223 0.01 . . . . . . A 51 THR HG21 . 36047 1 286 . 1 1 51 51 THR HG22 H 1 1.223 0.01 . . . . . . A 51 THR HG22 . 36047 1 287 . 1 1 51 51 THR HG23 H 1 1.223 0.01 . . . . . . A 51 THR HG23 . 36047 1 288 . 1 1 52 52 THR H H 1 8.356 0.01 . . . . . . A 52 THR H . 36047 1 289 . 1 1 52 52 THR HA H 1 4.450 0.01 . . . . . . A 52 THR HA . 36047 1 290 . 1 1 52 52 THR HB H 1 4.390 0.01 . . . . . . A 52 THR HB . 36047 1 291 . 1 1 52 52 THR HG21 H 1 1.223 0.01 . . . . . . A 52 THR HG21 . 36047 1 292 . 1 1 52 52 THR HG22 H 1 1.223 0.01 . . . . . . A 52 THR HG22 . 36047 1 293 . 1 1 52 52 THR HG23 H 1 1.223 0.01 . . . . . . A 52 THR HG23 . 36047 1 294 . 1 1 53 53 GLY H H 1 8.012 0.01 . . . . . . A 53 GLY H . 36047 1 295 . 1 1 53 53 GLY HA2 H 1 3.805 0.01 . . . . . . A 53 GLY HA2 . 36047 1 296 . 1 1 53 53 GLY HA3 H 1 3.741 0.01 . . . . . . A 53 GLY HA3 . 36047 1 stop_ save_