data_25283 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25283 _Entry.Title ; Solution structure of scoloptoxin SSD609 from Scolopendra mutilans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-14 _Entry.Accession_date 2014-10-14 _Entry.Last_release_date 2015-09-04 _Entry.Original_release_date 2015-09-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Fangming Wu . . . 25283 2 Peibei Sun . . . 25283 3 Chenyang Wang . . . 25283 4 Yao He . . . 25283 5 Longhua Zhang . . . 25283 6 Changlin Tian . . . 25283 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25283 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Peptide . 25283 SSD609 . 25283 'Scolopendra mutilans' . 25283 Scoloptoxin . 25283 'Solution Structure' . 25283 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25283 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 243 25283 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 . . 2015-09-04 . original BMRB . 25283 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MVT 'BMRB Entry Tracking System' 25283 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25283 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26307551 _Citation.Full_citation . _Citation.Title ; A distinct three-helix centipede toxin SSD609 inhibits Iks channels by interacting with the KCNE1 auxiliary subunit ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 13399 _Citation.Page_last 13399 _Citation.Year 2015 _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.Entry_ID _Citation_author.Citation_ID 1 Peibei Sun . . . 25283 1 2 Fangming Wu . . . 25283 1 3 Ming Wen . . . 25283 1 4 Xingwang Yang . . . 25283 1 5 Chenyang Wang . . . 25283 1 6 Yiming Li . . . 25283 1 7 Shufang He . . . 25283 1 8 Longhua Zhang . . . 25283 1 9 Yun Zhang . . . 25283 1 10 Changlin Tian . . . 25283 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25283 _Assembly.ID 1 _Assembly.Name 'scoloptoxin SSD609 from Scolopendra mutilans' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 $entity A . yes native no no . . . 25283 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_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_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 5 5 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 25283 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 25283 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 25283 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25283 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SSD609 _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 ; ADDKCEDSLRREIACTKCRD RVRTDDYFYECCTSESTFKK CQTMLHQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5640.370 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MVT . "Solution Structure Of Scoloptoxin Ssd609 From Scolopendra Mutilans" . . . . . 100.00 47 100.00 100.00 8.77e-24 . . . . 25283 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 . ALA . 25283 1 2 . ASP . 25283 1 3 . ASP . 25283 1 4 . LYS . 25283 1 5 . CYS . 25283 1 6 . GLU . 25283 1 7 . ASP . 25283 1 8 . SER . 25283 1 9 . LEU . 25283 1 10 . ARG . 25283 1 11 . ARG . 25283 1 12 . GLU . 25283 1 13 . ILE . 25283 1 14 . ALA . 25283 1 15 . CYS . 25283 1 16 . THR . 25283 1 17 . LYS . 25283 1 18 . CYS . 25283 1 19 . ARG . 25283 1 20 . ASP . 25283 1 21 . ARG . 25283 1 22 . VAL . 25283 1 23 . ARG . 25283 1 24 . THR . 25283 1 25 . ASP . 25283 1 26 . ASP . 25283 1 27 . TYR . 25283 1 28 . PHE . 25283 1 29 . TYR . 25283 1 30 . GLU . 25283 1 31 . CYS . 25283 1 32 . CYS . 25283 1 33 . THR . 25283 1 34 . SER . 25283 1 35 . GLU . 25283 1 36 . SER . 25283 1 37 . THR . 25283 1 38 . PHE . 25283 1 39 . LYS . 25283 1 40 . LYS . 25283 1 41 . CYS . 25283 1 42 . GLN . 25283 1 43 . THR . 25283 1 44 . MET . 25283 1 45 . LEU . 25283 1 46 . HIS . 25283 1 47 . GLN . 25283 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 . ALA 1 1 25283 1 . ASP 2 2 25283 1 . ASP 3 3 25283 1 . LYS 4 4 25283 1 . CYS 5 5 25283 1 . GLU 6 6 25283 1 . ASP 7 7 25283 1 . SER 8 8 25283 1 . LEU 9 9 25283 1 . ARG 10 10 25283 1 . ARG 11 11 25283 1 . GLU 12 12 25283 1 . ILE 13 13 25283 1 . ALA 14 14 25283 1 . CYS 15 15 25283 1 . THR 16 16 25283 1 . LYS 17 17 25283 1 . CYS 18 18 25283 1 . ARG 19 19 25283 1 . ASP 20 20 25283 1 . ARG 21 21 25283 1 . VAL 22 22 25283 1 . ARG 23 23 25283 1 . THR 24 24 25283 1 . ASP 25 25 25283 1 . ASP 26 26 25283 1 . TYR 27 27 25283 1 . PHE 28 28 25283 1 . TYR 29 29 25283 1 . GLU 30 30 25283 1 . CYS 31 31 25283 1 . CYS 32 32 25283 1 . THR 33 33 25283 1 . SER 34 34 25283 1 . GLU 35 35 25283 1 . SER 36 36 25283 1 . THR 37 37 25283 1 . PHE 38 38 25283 1 . LYS 39 39 25283 1 . LYS 40 40 25283 1 . CYS 41 41 25283 1 . GLN 42 42 25283 1 . THR 43 43 25283 1 . MET 44 44 25283 1 . LEU 45 45 25283 1 . HIS 46 46 25283 1 . GLN 47 47 25283 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 25283 _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 . 251420 organism . 'Scolopendra mutilans' Centipedes . . Eukaryota Metazoa Scolopendra mutilans . . . . . . . . . . . . . 25283 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 25283 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28 . . . 25283 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25283 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 SSD609 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 25283 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 25283 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25283 1 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 25283 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25283 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25283 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 25283 _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' 0.115 . M 25283 1 pH 7.0 . pH 25283 1 pressure 1 . atm 25283 1 temperature 298 . K 25283 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25283 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25283 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25283 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25283 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25283 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25283 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25283 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25283 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25283 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25283 _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 25283 _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 spectrometer_1 Varian INOVA . 700 . . . 25283 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 25283 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 25283 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25283 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25283 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25283 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25283 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25283 _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 $chemical_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 2 '2D 1H-1H TOCSY' . . . 25283 1 3 '2D 1H-1H NOESY' . . . 25283 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.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 ALA HA H 1 4.073 0.004 . . . . . A 1 ALA HA . 25283 1 2 . 1 1 1 1 ALA HB1 H 1 1.505 0.005 . . . . . A 1 ALA HB1 . 25283 1 3 . 1 1 1 1 ALA HB2 H 1 1.505 0.005 . . . . . A 1 ALA HB2 . 25283 1 4 . 1 1 1 1 ALA HB3 H 1 1.505 0.005 . . . . . A 1 ALA HB3 . 25283 1 5 . 1 1 2 2 ASP H H 1 8.670 0.021 . . . . . A 2 ASP H . 25283 1 6 . 1 1 2 2 ASP HA H 1 4.546 0.018 . . . . . A 2 ASP HA . 25283 1 7 . 1 1 2 2 ASP HB2 H 1 2.562 0.019 . . . . . A 2 ASP HB2 . 25283 1 8 . 1 1 2 2 ASP HB3 H 1 2.665 0.001 . . . . . A 2 ASP HB3 . 25283 1 9 . 1 1 3 3 ASP H H 1 8.316 0.016 . . . . . A 3 ASP H . 25283 1 10 . 1 1 3 3 ASP HA H 1 4.203 0.020 . . . . . A 3 ASP HA . 25283 1 11 . 1 1 3 3 ASP HB2 H 1 2.894 0.012 . . . . . A 3 ASP HB2 . 25283 1 12 . 1 1 3 3 ASP HB3 H 1 2.430 0.014 . . . . . A 3 ASP HB3 . 25283 1 13 . 1 1 4 4 LYS H H 1 8.295 0.022 . . . . . A 4 LYS H . 25283 1 14 . 1 1 4 4 LYS HA H 1 4.171 0.003 . . . . . A 4 LYS HA . 25283 1 15 . 1 1 4 4 LYS HB2 H 1 1.831 0.007 . . . . . A 4 LYS HB2 . 25283 1 16 . 1 1 4 4 LYS HB3 H 1 1.543 0.015 . . . . . A 4 LYS HB3 . 25283 1 17 . 1 1 5 5 CYS H H 1 8.498 0.005 . . . . . A 5 CYS H . 25283 1 18 . 1 1 5 5 CYS HA H 1 3.810 0.011 . . . . . A 5 CYS HA . 25283 1 19 . 1 1 5 5 CYS HB2 H 1 3.598 0.018 . . . . . A 5 CYS HB2 . 25283 1 20 . 1 1 5 5 CYS HB3 H 1 3.298 0.016 . . . . . A 5 CYS HB3 . 25283 1 21 . 1 1 6 6 GLU H H 1 7.303 0.015 . . . . . A 6 GLU H . 25283 1 22 . 1 1 6 6 GLU HA H 1 3.949 0.010 . . . . . A 6 GLU HA . 25283 1 23 . 1 1 6 6 GLU HB2 H 1 1.960 0.004 . . . . . A 6 GLU HB2 . 25283 1 24 . 1 1 6 6 GLU HB3 H 1 1.960 0.004 . . . . . A 6 GLU HB3 . 25283 1 25 . 1 1 7 7 ASP H H 1 7.084 0.017 . . . . . A 7 ASP H . 25283 1 26 . 1 1 7 7 ASP HA H 1 4.683 0.004 . . . . . A 7 ASP HA . 25283 1 27 . 1 1 7 7 ASP HB2 H 1 2.722 0.003 . . . . . A 7 ASP HB2 . 25283 1 28 . 1 1 7 7 ASP HB3 H 1 2.523 0.015 . . . . . A 7 ASP HB3 . 25283 1 29 . 1 1 8 8 SER H H 1 7.116 0.006 . . . . . A 8 SER H . 25283 1 30 . 1 1 8 8 SER HA H 1 4.743 0.019 . . . . . A 8 SER HA . 25283 1 31 . 1 1 8 8 SER HB2 H 1 3.750 0.006 . . . . . A 8 SER HB2 . 25283 1 32 . 1 1 8 8 SER HB3 H 1 3.725 0.001 . . . . . A 8 SER HB3 . 25283 1 33 . 1 1 9 9 LEU H H 1 8.759 0.023 . . . . . A 9 LEU H . 25283 1 34 . 1 1 9 9 LEU HA H 1 4.294 0.016 . . . . . A 9 LEU HA . 25283 1 35 . 1 1 9 9 LEU HB2 H 1 1.649 0.011 . . . . . A 9 LEU HB2 . 25283 1 36 . 1 1 9 9 LEU HB3 H 1 1.681 0.000 . . . . . A 9 LEU HB3 . 25283 1 37 . 1 1 9 9 LEU HD11 H 1 0.958 0.000 . . . . . A 9 LEU HD11 . 25283 1 38 . 1 1 9 9 LEU HD12 H 1 0.958 0.000 . . . . . A 9 LEU HD12 . 25283 1 39 . 1 1 9 9 LEU HD13 H 1 0.958 0.000 . . . . . A 9 LEU HD13 . 25283 1 40 . 1 1 9 9 LEU HD21 H 1 0.909 0.000 . . . . . A 9 LEU HD21 . 25283 1 41 . 1 1 9 9 LEU HD22 H 1 0.909 0.000 . . . . . A 9 LEU HD22 . 25283 1 42 . 1 1 9 9 LEU HD23 H 1 0.909 0.000 . . . . . A 9 LEU HD23 . 25283 1 43 . 1 1 10 10 ARG H H 1 8.297 0.018 . . . . . A 10 ARG H . 25283 1 44 . 1 1 10 10 ARG HA H 1 3.957 0.006 . . . . . A 10 ARG HA . 25283 1 45 . 1 1 10 10 ARG HB2 H 1 1.778 0.017 . . . . . A 10 ARG HB2 . 25283 1 46 . 1 1 10 10 ARG HB3 H 1 1.811 0.000 . . . . . A 10 ARG HB3 . 25283 1 47 . 1 1 11 11 ARG H H 1 7.563 0.023 . . . . . A 11 ARG H . 25283 1 48 . 1 1 11 11 ARG HA H 1 3.837 0.005 . . . . . A 11 ARG HA . 25283 1 49 . 1 1 11 11 ARG HB2 H 1 1.824 0.007 . . . . . A 11 ARG HB2 . 25283 1 50 . 1 1 11 11 ARG HB3 H 1 1.343 0.009 . . . . . A 11 ARG HB3 . 25283 1 51 . 1 1 12 12 GLU H H 1 8.225 0.022 . . . . . A 12 GLU H . 25283 1 52 . 1 1 12 12 GLU HA H 1 4.263 0.018 . . . . . A 12 GLU HA . 25283 1 53 . 1 1 12 12 GLU HB2 H 1 2.513 0.005 . . . . . A 12 GLU HB2 . 25283 1 54 . 1 1 12 12 GLU HB3 H 1 2.552 0.006 . . . . . A 12 GLU HB3 . 25283 1 55 . 1 1 12 12 GLU HG2 H 1 1.701 0.002 . . . . . A 12 GLU HG2 . 25283 1 56 . 1 1 12 12 GLU HG3 H 1 1.827 0.001 . . . . . A 12 GLU HG3 . 25283 1 57 . 1 1 13 13 ILE H H 1 9.074 0.016 . . . . . A 13 ILE H . 25283 1 58 . 1 1 13 13 ILE HA H 1 3.745 0.008 . . . . . A 13 ILE HA . 25283 1 59 . 1 1 13 13 ILE HB H 1 1.865 0.004 . . . . . A 13 ILE HB . 25283 1 60 . 1 1 13 13 ILE HG12 H 1 1.185 0.020 . . . . . A 13 ILE HG12 . 25283 1 61 . 1 1 13 13 ILE HG13 H 1 1.185 0.020 . . . . . A 13 ILE HG13 . 25283 1 62 . 1 1 13 13 ILE HG21 H 1 0.959 0.001 . . . . . A 13 ILE HG21 . 25283 1 63 . 1 1 13 13 ILE HG22 H 1 0.959 0.001 . . . . . A 13 ILE HG22 . 25283 1 64 . 1 1 13 13 ILE HG23 H 1 0.959 0.001 . . . . . A 13 ILE HG23 . 25283 1 65 . 1 1 13 13 ILE HD11 H 1 0.915 0.008 . . . . . A 13 ILE HD11 . 25283 1 66 . 1 1 13 13 ILE HD12 H 1 0.915 0.008 . . . . . A 13 ILE HD12 . 25283 1 67 . 1 1 13 13 ILE HD13 H 1 0.915 0.008 . . . . . A 13 ILE HD13 . 25283 1 68 . 1 1 14 14 ALA H H 1 7.961 0.020 . . . . . A 14 ALA H . 25283 1 69 . 1 1 14 14 ALA HA H 1 4.124 0.010 . . . . . A 14 ALA HA . 25283 1 70 . 1 1 14 14 ALA HB1 H 1 1.707 0.011 . . . . . A 14 ALA HB1 . 25283 1 71 . 1 1 14 14 ALA HB2 H 1 1.707 0.011 . . . . . A 14 ALA HB2 . 25283 1 72 . 1 1 14 14 ALA HB3 H 1 1.707 0.011 . . . . . A 14 ALA HB3 . 25283 1 73 . 1 1 15 15 CYS H H 1 9.032 0.025 . . . . . A 15 CYS H . 25283 1 74 . 1 1 15 15 CYS HA H 1 5.043 0.013 . . . . . A 15 CYS HA . 25283 1 75 . 1 1 15 15 CYS HB2 H 1 3.002 0.020 . . . . . A 15 CYS HB2 . 25283 1 76 . 1 1 15 15 CYS HB3 H 1 2.904 0.014 . . . . . A 15 CYS HB3 . 25283 1 77 . 1 1 16 16 THR H H 1 8.529 0.019 . . . . . A 16 THR H . 25283 1 78 . 1 1 16 16 THR HA H 1 3.960 0.008 . . . . . A 16 THR HA . 25283 1 79 . 1 1 16 16 THR HB H 1 4.546 0.007 . . . . . A 16 THR HB . 25283 1 80 . 1 1 16 16 THR HG21 H 1 1.207 0.002 . . . . . A 16 THR HG21 . 25283 1 81 . 1 1 16 16 THR HG22 H 1 1.207 0.002 . . . . . A 16 THR HG22 . 25283 1 82 . 1 1 16 16 THR HG23 H 1 1.207 0.002 . . . . . A 16 THR HG23 . 25283 1 83 . 1 1 17 17 LYS H H 1 8.074 0.014 . . . . . A 17 LYS H . 25283 1 84 . 1 1 17 17 LYS HA H 1 4.166 0.007 . . . . . A 17 LYS HA . 25283 1 85 . 1 1 17 17 LYS HB2 H 1 2.207 0.013 . . . . . A 17 LYS HB2 . 25283 1 86 . 1 1 17 17 LYS HB3 H 1 1.836 0.009 . . . . . A 17 LYS HB3 . 25283 1 87 . 1 1 17 17 LYS HG2 H 1 0.978 0.005 . . . . . A 17 LYS HG2 . 25283 1 88 . 1 1 17 17 LYS HG3 H 1 0.716 0.005 . . . . . A 17 LYS HG3 . 25283 1 89 . 1 1 17 17 LYS HD2 H 1 1.756 0.009 . . . . . A 17 LYS HD2 . 25283 1 90 . 1 1 17 17 LYS HD3 H 1 1.487 0.014 . . . . . A 17 LYS HD3 . 25283 1 91 . 1 1 18 18 CYS H H 1 9.312 0.015 . . . . . A 18 CYS H . 25283 1 92 . 1 1 18 18 CYS HA H 1 3.785 0.006 . . . . . A 18 CYS HA . 25283 1 93 . 1 1 18 18 CYS HB2 H 1 4.080 0.017 . . . . . A 18 CYS HB2 . 25283 1 94 . 1 1 18 18 CYS HB3 H 1 3.232 0.011 . . . . . A 18 CYS HB3 . 25283 1 95 . 1 1 19 19 ARG H H 1 8.724 0.015 . . . . . A 19 ARG H . 25283 1 96 . 1 1 19 19 ARG HA H 1 3.832 0.009 . . . . . A 19 ARG HA . 25283 1 97 . 1 1 19 19 ARG HB2 H 1 2.421 0.006 . . . . . A 19 ARG HB2 . 25283 1 98 . 1 1 19 19 ARG HB3 H 1 2.349 0.004 . . . . . A 19 ARG HB3 . 25283 1 99 . 1 1 19 19 ARG HG2 H 1 1.884 0.012 . . . . . A 19 ARG HG2 . 25283 1 100 . 1 1 19 19 ARG HG3 H 1 1.884 0.012 . . . . . A 19 ARG HG3 . 25283 1 101 . 1 1 20 20 ASP H H 1 7.612 0.011 . . . . . A 20 ASP H . 25283 1 102 . 1 1 20 20 ASP HA H 1 4.485 0.002 . . . . . A 20 ASP HA . 25283 1 103 . 1 1 20 20 ASP HB2 H 1 2.805 0.018 . . . . . A 20 ASP HB2 . 25283 1 104 . 1 1 20 20 ASP HB3 H 1 2.853 0.000 . . . . . A 20 ASP HB3 . 25283 1 105 . 1 1 21 21 ARG H H 1 7.375 0.004 . . . . . A 21 ARG H . 25283 1 106 . 1 1 21 21 ARG HA H 1 4.304 0.004 . . . . . A 21 ARG HA . 25283 1 107 . 1 1 21 21 ARG HB2 H 1 1.864 0.003 . . . . . A 21 ARG HB2 . 25283 1 108 . 1 1 21 21 ARG HB3 H 1 1.699 0.003 . . . . . A 21 ARG HB3 . 25283 1 109 . 1 1 22 22 VAL H H 1 7.818 0.019 . . . . . A 22 VAL H . 25283 1 110 . 1 1 22 22 VAL HA H 1 3.789 0.012 . . . . . A 22 VAL HA . 25283 1 111 . 1 1 22 22 VAL HB H 1 1.246 0.013 . . . . . A 22 VAL HB . 25283 1 112 . 1 1 22 22 VAL HG11 H 1 0.806 0.015 . . . . . A 22 VAL HG11 . 25283 1 113 . 1 1 22 22 VAL HG12 H 1 0.806 0.015 . . . . . A 22 VAL HG12 . 25283 1 114 . 1 1 22 22 VAL HG13 H 1 0.806 0.015 . . . . . A 22 VAL HG13 . 25283 1 115 . 1 1 22 22 VAL HG21 H 1 0.467 0.005 . . . . . A 22 VAL HG21 . 25283 1 116 . 1 1 22 22 VAL HG22 H 1 0.467 0.005 . . . . . A 22 VAL HG22 . 25283 1 117 . 1 1 22 22 VAL HG23 H 1 0.467 0.005 . . . . . A 22 VAL HG23 . 25283 1 118 . 1 1 23 23 ARG H H 1 8.440 0.017 . . . . . A 23 ARG H . 25283 1 119 . 1 1 23 23 ARG HA H 1 4.068 0.017 . . . . . A 23 ARG HA . 25283 1 120 . 1 1 23 23 ARG HB2 H 1 1.508 0.006 . . . . . A 23 ARG HB2 . 25283 1 121 . 1 1 23 23 ARG HB3 H 1 1.361 0.016 . . . . . A 23 ARG HB3 . 25283 1 122 . 1 1 23 23 ARG HG2 H 1 1.952 0.000 . . . . . A 23 ARG HG2 . 25283 1 123 . 1 1 23 23 ARG HG3 H 1 1.868 0.000 . . . . . A 23 ARG HG3 . 25283 1 124 . 1 1 23 23 ARG HD2 H 1 3.157 0.003 . . . . . A 23 ARG HD2 . 25283 1 125 . 1 1 23 23 ARG HD3 H 1 3.157 0.003 . . . . . A 23 ARG HD3 . 25283 1 126 . 1 1 24 24 THR H H 1 7.101 0.009 . . . . . A 24 THR H . 25283 1 127 . 1 1 24 24 THR HA H 1 4.593 0.007 . . . . . A 24 THR HA . 25283 1 128 . 1 1 24 24 THR HB H 1 4.408 0.019 . . . . . A 24 THR HB . 25283 1 129 . 1 1 25 25 ASP H H 1 8.938 0.022 . . . . . A 25 ASP H . 25283 1 130 . 1 1 25 25 ASP HA H 1 4.448 0.008 . . . . . A 25 ASP HA . 25283 1 131 . 1 1 25 25 ASP HB2 H 1 2.683 0.004 . . . . . A 25 ASP HB2 . 25283 1 132 . 1 1 25 25 ASP HB3 H 1 2.683 0.004 . . . . . A 25 ASP HB3 . 25283 1 133 . 1 1 26 26 ASP H H 1 8.846 0.017 . . . . . A 26 ASP H . 25283 1 134 . 1 1 26 26 ASP HA H 1 4.795 0.015 . . . . . A 26 ASP HA . 25283 1 135 . 1 1 26 26 ASP HB2 H 1 2.972 0.007 . . . . . A 26 ASP HB2 . 25283 1 136 . 1 1 26 26 ASP HB3 H 1 2.764 0.005 . . . . . A 26 ASP HB3 . 25283 1 137 . 1 1 27 27 TYR H H 1 7.545 0.012 . . . . . A 27 TYR H . 25283 1 138 . 1 1 27 27 TYR HA H 1 3.757 0.011 . . . . . A 27 TYR HA . 25283 1 139 . 1 1 27 27 TYR HB2 H 1 3.376 0.010 . . . . . A 27 TYR HB2 . 25283 1 140 . 1 1 27 27 TYR HB3 H 1 2.720 0.008 . . . . . A 27 TYR HB3 . 25283 1 141 . 1 1 28 28 PHE H H 1 9.120 0.021 . . . . . A 28 PHE H . 25283 1 142 . 1 1 28 28 PHE HA H 1 3.884 0.010 . . . . . A 28 PHE HA . 25283 1 143 . 1 1 28 28 PHE HB2 H 1 3.123 0.009 . . . . . A 28 PHE HB2 . 25283 1 144 . 1 1 28 28 PHE HB3 H 1 3.087 0.006 . . . . . A 28 PHE HB3 . 25283 1 145 . 1 1 28 28 PHE HD1 H 1 6.827 0.001 . . . . . A 28 PHE HD1 . 25283 1 146 . 1 1 28 28 PHE HD2 H 1 6.827 0.001 . . . . . A 28 PHE HD2 . 25283 1 147 . 1 1 28 28 PHE HE1 H 1 6.773 0.001 . . . . . A 28 PHE HE1 . 25283 1 148 . 1 1 28 28 PHE HE2 H 1 6.773 0.001 . . . . . A 28 PHE HE2 . 25283 1 149 . 1 1 29 29 TYR H H 1 8.282 0.016 . . . . . A 29 TYR H . 25283 1 150 . 1 1 29 29 TYR HA H 1 3.820 0.014 . . . . . A 29 TYR HA . 25283 1 151 . 1 1 29 29 TYR HB2 H 1 3.131 0.007 . . . . . A 29 TYR HB2 . 25283 1 152 . 1 1 29 29 TYR HB3 H 1 2.851 0.011 . . . . . A 29 TYR HB3 . 25283 1 153 . 1 1 30 30 GLU H H 1 7.690 0.004 . . . . . A 30 GLU H . 25283 1 154 . 1 1 30 30 GLU HA H 1 3.571 0.016 . . . . . A 30 GLU HA . 25283 1 155 . 1 1 30 30 GLU HB2 H 1 1.979 0.013 . . . . . A 30 GLU HB2 . 25283 1 156 . 1 1 30 30 GLU HB3 H 1 2.003 0.000 . . . . . A 30 GLU HB3 . 25283 1 157 . 1 1 30 30 GLU HG2 H 1 2.500 0.012 . . . . . A 30 GLU HG2 . 25283 1 158 . 1 1 30 30 GLU HG3 H 1 2.292 0.000 . . . . . A 30 GLU HG3 . 25283 1 159 . 1 1 31 31 CYS H H 1 8.820 0.019 . . . . . A 31 CYS H . 25283 1 160 . 1 1 31 31 CYS HA H 1 3.594 0.010 . . . . . A 31 CYS HA . 25283 1 161 . 1 1 31 31 CYS HB2 H 1 2.957 0.014 . . . . . A 31 CYS HB2 . 25283 1 162 . 1 1 31 31 CYS HB3 H 1 2.339 0.011 . . . . . A 31 CYS HB3 . 25283 1 163 . 1 1 32 32 CYS H H 1 8.097 0.015 . . . . . A 32 CYS H . 25283 1 164 . 1 1 32 32 CYS HA H 1 3.855 0.011 . . . . . A 32 CYS HA . 25283 1 165 . 1 1 32 32 CYS HB2 H 1 3.086 0.009 . . . . . A 32 CYS HB2 . 25283 1 166 . 1 1 32 32 CYS HB3 H 1 2.511 0.007 . . . . . A 32 CYS HB3 . 25283 1 167 . 1 1 33 33 THR H H 1 7.165 0.006 . . . . . A 33 THR H . 25283 1 168 . 1 1 33 33 THR HA H 1 4.551 0.002 . . . . . A 33 THR HA . 25283 1 169 . 1 1 33 33 THR HB H 1 3.802 0.002 . . . . . A 33 THR HB . 25283 1 170 . 1 1 34 34 SER H H 1 8.339 0.008 . . . . . A 34 SER H . 25283 1 171 . 1 1 34 34 SER HA H 1 4.902 0.005 . . . . . A 34 SER HA . 25283 1 172 . 1 1 34 34 SER HB2 H 1 4.003 0.011 . . . . . A 34 SER HB2 . 25283 1 173 . 1 1 34 34 SER HB3 H 1 3.839 0.005 . . . . . A 34 SER HB3 . 25283 1 174 . 1 1 35 35 GLU H H 1 9.263 0.020 . . . . . A 35 GLU H . 25283 1 175 . 1 1 35 35 GLU HA H 1 4.172 0.008 . . . . . A 35 GLU HA . 25283 1 176 . 1 1 35 35 GLU HB2 H 1 2.140 0.002 . . . . . A 35 GLU HB2 . 25283 1 177 . 1 1 35 35 GLU HB3 H 1 2.484 0.007 . . . . . A 35 GLU HB3 . 25283 1 178 . 1 1 35 35 GLU HG2 H 1 2.491 0.001 . . . . . A 35 GLU HG2 . 25283 1 179 . 1 1 35 35 GLU HG3 H 1 2.140 0.001 . . . . . A 35 GLU HG3 . 25283 1 180 . 1 1 36 36 SER H H 1 8.468 0.015 . . . . . A 36 SER H . 25283 1 181 . 1 1 36 36 SER HA H 1 3.859 0.007 . . . . . A 36 SER HA . 25283 1 182 . 1 1 36 36 SER HB2 H 1 4.176 0.000 . . . . . A 36 SER HB2 . 25283 1 183 . 1 1 36 36 SER HB3 H 1 4.176 0.000 . . . . . A 36 SER HB3 . 25283 1 184 . 1 1 37 37 THR H H 1 7.770 0.018 . . . . . A 37 THR H . 25283 1 185 . 1 1 37 37 THR HA H 1 3.899 0.012 . . . . . A 37 THR HA . 25283 1 186 . 1 1 37 37 THR HB H 1 3.604 0.010 . . . . . A 37 THR HB . 25283 1 187 . 1 1 37 37 THR HG21 H 1 0.945 0.022 . . . . . A 37 THR HG21 . 25283 1 188 . 1 1 37 37 THR HG22 H 1 0.945 0.022 . . . . . A 37 THR HG22 . 25283 1 189 . 1 1 37 37 THR HG23 H 1 0.945 0.022 . . . . . A 37 THR HG23 . 25283 1 190 . 1 1 38 38 PHE H H 1 8.408 0.018 . . . . . A 38 PHE H . 25283 1 191 . 1 1 38 38 PHE HA H 1 4.614 0.008 . . . . . A 38 PHE HA . 25283 1 192 . 1 1 38 38 PHE HB2 H 1 3.803 0.010 . . . . . A 38 PHE HB2 . 25283 1 193 . 1 1 38 38 PHE HB3 H 1 2.941 0.011 . . . . . A 38 PHE HB3 . 25283 1 194 . 1 1 39 39 LYS H H 1 8.595 0.012 . . . . . A 39 LYS H . 25283 1 195 . 1 1 39 39 LYS HA H 1 3.789 0.010 . . . . . A 39 LYS HA . 25283 1 196 . 1 1 39 39 LYS HB2 H 1 1.869 0.006 . . . . . A 39 LYS HB2 . 25283 1 197 . 1 1 39 39 LYS HB3 H 1 1.610 0.013 . . . . . A 39 LYS HB3 . 25283 1 198 . 1 1 40 40 LYS H H 1 7.505 0.020 . . . . . A 40 LYS H . 25283 1 199 . 1 1 40 40 LYS HA H 1 4.050 0.009 . . . . . A 40 LYS HA . 25283 1 200 . 1 1 40 40 LYS HB2 H 1 1.972 0.012 . . . . . A 40 LYS HB2 . 25283 1 201 . 1 1 40 40 LYS HB3 H 1 1.655 0.010 . . . . . A 40 LYS HB3 . 25283 1 202 . 1 1 41 41 CYS H H 1 8.204 0.019 . . . . . A 41 CYS H . 25283 1 203 . 1 1 41 41 CYS HA H 1 4.676 0.005 . . . . . A 41 CYS HA . 25283 1 204 . 1 1 41 41 CYS HB2 H 1 3.858 0.014 . . . . . A 41 CYS HB2 . 25283 1 205 . 1 1 41 41 CYS HB3 H 1 3.238 0.017 . . . . . A 41 CYS HB3 . 25283 1 206 . 1 1 42 42 GLN H H 1 8.267 0.019 . . . . . A 42 GLN H . 25283 1 207 . 1 1 42 42 GLN HA H 1 3.727 0.015 . . . . . A 42 GLN HA . 25283 1 208 . 1 1 42 42 GLN HB2 H 1 1.931 0.012 . . . . . A 42 GLN HB2 . 25283 1 209 . 1 1 42 42 GLN HB3 H 1 1.811 0.012 . . . . . A 42 GLN HB3 . 25283 1 210 . 1 1 42 42 GLN HG2 H 1 1.608 0.005 . . . . . A 42 GLN HG2 . 25283 1 211 . 1 1 42 42 GLN HG3 H 1 1.608 0.005 . . . . . A 42 GLN HG3 . 25283 1 212 . 1 1 43 43 THR H H 1 7.858 0.015 . . . . . A 43 THR H . 25283 1 213 . 1 1 43 43 THR HA H 1 4.210 0.010 . . . . . A 43 THR HA . 25283 1 214 . 1 1 43 43 THR HB H 1 3.937 0.011 . . . . . A 43 THR HB . 25283 1 215 . 1 1 43 43 THR HG21 H 1 1.213 0.001 . . . . . A 43 THR HG21 . 25283 1 216 . 1 1 43 43 THR HG22 H 1 1.213 0.001 . . . . . A 43 THR HG22 . 25283 1 217 . 1 1 43 43 THR HG23 H 1 1.213 0.001 . . . . . A 43 THR HG23 . 25283 1 218 . 1 1 44 44 MET H H 1 8.002 0.020 . . . . . A 44 MET H . 25283 1 219 . 1 1 44 44 MET HA H 1 4.160 0.008 . . . . . A 44 MET HA . 25283 1 220 . 1 1 44 44 MET HB2 H 1 2.381 0.011 . . . . . A 44 MET HB2 . 25283 1 221 . 1 1 44 44 MET HB3 H 1 2.231 0.013 . . . . . A 44 MET HB3 . 25283 1 222 . 1 1 44 44 MET HG2 H 1 2.808 0.001 . . . . . A 44 MET HG2 . 25283 1 223 . 1 1 44 44 MET HG3 H 1 2.808 0.001 . . . . . A 44 MET HG3 . 25283 1 224 . 1 1 45 45 LEU H H 1 7.721 0.021 . . . . . A 45 LEU H . 25283 1 225 . 1 1 45 45 LEU HA H 1 4.179 0.008 . . . . . A 45 LEU HA . 25283 1 226 . 1 1 45 45 LEU HB2 H 1 1.687 0.007 . . . . . A 45 LEU HB2 . 25283 1 227 . 1 1 45 45 LEU HB3 H 1 1.503 0.006 . . . . . A 45 LEU HB3 . 25283 1 228 . 1 1 45 45 LEU HG H 1 1.924 0.006 . . . . . A 45 LEU HG . 25283 1 229 . 1 1 45 45 LEU HD11 H 1 0.983 0.002 . . . . . A 45 LEU HD11 . 25283 1 230 . 1 1 45 45 LEU HD12 H 1 0.983 0.002 . . . . . A 45 LEU HD12 . 25283 1 231 . 1 1 45 45 LEU HD13 H 1 0.983 0.002 . . . . . A 45 LEU HD13 . 25283 1 232 . 1 1 45 45 LEU HD21 H 1 0.714 0.003 . . . . . A 45 LEU HD21 . 25283 1 233 . 1 1 45 45 LEU HD22 H 1 0.714 0.003 . . . . . A 45 LEU HD22 . 25283 1 234 . 1 1 45 45 LEU HD23 H 1 0.714 0.003 . . . . . A 45 LEU HD23 . 25283 1 235 . 1 1 46 46 HIS H H 1 7.709 0.004 . . . . . A 46 HIS H . 25283 1 236 . 1 1 46 46 HIS HA H 1 4.526 0.014 . . . . . A 46 HIS HA . 25283 1 237 . 1 1 46 46 HIS HB2 H 1 3.362 0.017 . . . . . A 46 HIS HB2 . 25283 1 238 . 1 1 46 46 HIS HB3 H 1 3.278 0.011 . . . . . A 46 HIS HB3 . 25283 1 239 . 1 1 47 47 GLN H H 1 7.889 0.006 . . . . . A 47 GLN H . 25283 1 240 . 1 1 47 47 GLN HB2 H 1 2.108 0.003 . . . . . A 47 GLN HB2 . 25283 1 241 . 1 1 47 47 GLN HB3 H 1 1.893 0.012 . . . . . A 47 GLN HB3 . 25283 1 242 . 1 1 47 47 GLN HG2 H 1 2.325 0.010 . . . . . A 47 GLN HG2 . 25283 1 243 . 1 1 47 47 GLN HG3 H 1 2.325 0.010 . . . . . A 47 GLN HG3 . 25283 1 stop_ save_