data_16963 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16963 _Entry.Title ; Structure of the scorpion toxin U1-Liotoxin-Lw1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-28 _Entry.Accession_date 2010-05-28 _Entry.Last_release_date 2012-03-29 _Entry.Original_release_date 2012-03-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR,20 STRUCTURES' _Entry.Details U1-LITX-Lw1a _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 Jennifer Smith . . . 16963 2 Justine Hill . . . 16963 3 Paul Alewood . F. . 16963 4 Glenn King . F. . 16963 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' . 16963 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'disulfide-directed hairpin' . 16963 'insect toxin' . 16963 'scorpion toxin' . 16963 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16963 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 253 16963 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 . . 2012-03-29 2010-05-28 original author . 16963 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KYJ 'BMRB Entry Tracking System' 16963 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16963 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21670253 _Citation.Full_citation . _Citation.Title 'Unique scorpion toxin with a putative ancestral fold provides insight into evolution of the inhibitor cystine knot motif' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 108 _Citation.Journal_issue 26 _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 10478 _Citation.Page_last 10483 _Citation.Year 2011 _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 Jennifer Smith . J. . 16963 1 2 Justine Hill . M. . 16963 1 3 Michelle Little . J. . 16963 1 4 Graham Nicholson . M. . 16963 1 5 Glenn King . F. . 16963 1 6 Paul Alewood . F. . 16963 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16963 _Assembly.ID 1 _Assembly.Name U1-Liotoxin-Lw1a _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 U1-Liotoxin-Lw1a 1 $LITX A . yes native no no . . . 16963 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 U1-Liotoxin-Lw1a 1 CYS 11 11 SG . 1 U1-Liotoxin-Lw1a 1 CYS 23 23 SG . . 11 CYS SG . . 23 CYS SG 16963 1 2 disulfide single . 1 U1-Liotoxin-Lw1a 1 CYS 17 17 SG . 1 U1-Liotoxin-Lw1a 1 CYS 29 29 SG . . 17 CYS SG . . 29 CYS SG 16963 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LITX _Entity.Sf_category entity _Entity.Sf_framecode LITX _Entity.Entry_ID 16963 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name U1-Liotoxin-Lw1a _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 ; DFPLSKEYESCVRPRKCKPP LKCNKAQICVDPNKGW ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4174.9 _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 2KYJ . "Structure Of The Scorpion Toxin U1-Liotoxin-Lw1a" . . . . . 100.00 36 100.00 100.00 1.76e-16 . . . . 16963 1 2 no SP P0DJ08 . "RecName: Full=Phi-liotoxin-Lw1a; Short=Phi-LITX-Lw1a; AltName: Full=U1-liotoxin-Lw1a; Short=U1-LITX-Lw1a; Flags: Precursor [Lio" . . . . . 100.00 75 100.00 100.00 2.09e-17 . . . . 16963 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Insecticidal toxin' 16963 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 . 16963 1 2 . PHE . 16963 1 3 . PRO . 16963 1 4 . LEU . 16963 1 5 . SER . 16963 1 6 . LYS . 16963 1 7 . GLU . 16963 1 8 . TYR . 16963 1 9 . GLU . 16963 1 10 . SER . 16963 1 11 . CYS . 16963 1 12 . VAL . 16963 1 13 . ARG . 16963 1 14 . PRO . 16963 1 15 . ARG . 16963 1 16 . LYS . 16963 1 17 . CYS . 16963 1 18 . LYS . 16963 1 19 . PRO . 16963 1 20 . PRO . 16963 1 21 . LEU . 16963 1 22 . LYS . 16963 1 23 . CYS . 16963 1 24 . ASN . 16963 1 25 . LYS . 16963 1 26 . ALA . 16963 1 27 . GLN . 16963 1 28 . ILE . 16963 1 29 . CYS . 16963 1 30 . VAL . 16963 1 31 . ASP . 16963 1 32 . PRO . 16963 1 33 . ASN . 16963 1 34 . LYS . 16963 1 35 . GLY . 16963 1 36 . TRP . 16963 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 16963 1 . PHE 2 2 16963 1 . PRO 3 3 16963 1 . LEU 4 4 16963 1 . SER 5 5 16963 1 . LYS 6 6 16963 1 . GLU 7 7 16963 1 . TYR 8 8 16963 1 . GLU 9 9 16963 1 . SER 10 10 16963 1 . CYS 11 11 16963 1 . VAL 12 12 16963 1 . ARG 13 13 16963 1 . PRO 14 14 16963 1 . ARG 15 15 16963 1 . LYS 16 16 16963 1 . CYS 17 17 16963 1 . LYS 18 18 16963 1 . PRO 19 19 16963 1 . PRO 20 20 16963 1 . LEU 21 21 16963 1 . LYS 22 22 16963 1 . CYS 23 23 16963 1 . ASN 24 24 16963 1 . LYS 25 25 16963 1 . ALA 26 26 16963 1 . GLN 27 27 16963 1 . ILE 28 28 16963 1 . CYS 29 29 16963 1 . VAL 30 30 16963 1 . ASP 31 31 16963 1 . PRO 32 32 16963 1 . ASN 33 33 16963 1 . LYS 34 34 16963 1 . GLY 35 35 16963 1 . TRP 36 36 16963 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 16963 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $LITX . 27399 organism . 'Liocheles waigiensis' 'Australian rainforest scorpion' . . Eukaryota Metazoa Liocheles waigiensis . . . . . . . . . . . . . . . . . . . . . 16963 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 16963 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $LITX . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Solid-phase Boc chemistry' . . 16963 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16963 _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 LITX 'natural abundance' . . 1 $LITX . . 0.3 . . mM . . . . 16963 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16963 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16963 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 16963 _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' 1 . mM 16963 1 pH 3.1 . pH 16963 1 pressure 1 . atm 16963 1 temperature 283 . K 16963 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16963 _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' . . 16963 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16963 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16963 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16963 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16963 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16963 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16963 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16963 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 16963 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 16963 _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 Bruker Avance . 900 . . . 16963 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 16963 _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 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16963 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16963 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16963 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 16963 _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 1.0 . . . . . . . . . 16963 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 16963 _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 1 '2D 1H-1H COSY' . . . 16963 1 2 '2D 1H-1H TOCSY' . . . 16963 1 3 '2D 1H-1H NOESY' . . . 16963 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $XEASY . . 16963 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 ASP HA H 1 4.119 0.025 . 1 . . . . 1 ASP HA . 16963 1 2 . 1 1 1 1 ASP HB2 H 1 2.808 0.025 . 2 . . . . 1 ASP HB2 . 16963 1 3 . 1 1 1 1 ASP HB3 H 1 2.658 0.025 . 2 . . . . 1 ASP HB3 . 16963 1 4 . 1 1 2 2 PHE H H 1 8.762 0.025 . 1 . . . . 2 PHE H . 16963 1 5 . 1 1 2 2 PHE HA H 1 4.869 0.025 . 1 . . . . 2 PHE HA . 16963 1 6 . 1 1 2 2 PHE HB2 H 1 3.155 0.025 . 2 . . . . 2 PHE HB2 . 16963 1 7 . 1 1 2 2 PHE HB3 H 1 2.795 0.025 . 2 . . . . 2 PHE HB3 . 16963 1 8 . 1 1 2 2 PHE HD1 H 1 7.286 0.025 . 1 . . . . 2 PHE HD1 . 16963 1 9 . 1 1 2 2 PHE HD2 H 1 7.286 0.025 . 1 . . . . 2 PHE HD2 . 16963 1 10 . 1 1 2 2 PHE HE1 H 1 7.334 0.025 . 1 . . . . 2 PHE HE1 . 16963 1 11 . 1 1 2 2 PHE HE2 H 1 7.334 0.025 . 1 . . . . 2 PHE HE2 . 16963 1 12 . 1 1 3 3 PRO HA H 1 4.554 0.025 . 1 . . . . 3 PRO HA . 16963 1 13 . 1 1 3 3 PRO HB2 H 1 2.346 0.025 . 1 . . . . 3 PRO HB2 . 16963 1 14 . 1 1 3 3 PRO HB3 H 1 2.346 0.025 . 1 . . . . 3 PRO HB3 . 16963 1 15 . 1 1 3 3 PRO HD2 H 1 3.919 0.025 . 2 . . . . 3 PRO HD2 . 16963 1 16 . 1 1 3 3 PRO HD3 H 1 3.653 0.025 . 2 . . . . 3 PRO HD3 . 16963 1 17 . 1 1 3 3 PRO HG2 H 1 2.053 0.025 . 2 . . . . 3 PRO HG2 . 16963 1 18 . 1 1 3 3 PRO HG3 H 1 1.921 0.025 . 2 . . . . 3 PRO HG3 . 16963 1 19 . 1 1 4 4 LEU H H 1 8.697 0.025 . 1 . . . . 4 LEU H . 16963 1 20 . 1 1 4 4 LEU HA H 1 4.583 0.025 . 1 . . . . 4 LEU HA . 16963 1 21 . 1 1 4 4 LEU HB2 H 1 1.675 0.025 . 2 . . . . 4 LEU HB2 . 16963 1 22 . 1 1 4 4 LEU HB3 H 1 1.159 0.025 . 2 . . . . 4 LEU HB3 . 16963 1 23 . 1 1 4 4 LEU HD11 H 1 0.990 0.025 . 2 . . . . 4 LEU HD1 . 16963 1 24 . 1 1 4 4 LEU HD12 H 1 0.990 0.025 . 2 . . . . 4 LEU HD1 . 16963 1 25 . 1 1 4 4 LEU HD13 H 1 0.990 0.025 . 2 . . . . 4 LEU HD1 . 16963 1 26 . 1 1 4 4 LEU HD21 H 1 0.853 0.025 . 2 . . . . 4 LEU HD2 . 16963 1 27 . 1 1 4 4 LEU HD22 H 1 0.853 0.025 . 2 . . . . 4 LEU HD2 . 16963 1 28 . 1 1 4 4 LEU HD23 H 1 0.853 0.025 . 2 . . . . 4 LEU HD2 . 16963 1 29 . 1 1 4 4 LEU HG H 1 1.806 0.025 . 1 . . . . 4 LEU HG . 16963 1 30 . 1 1 5 5 SER H H 1 9.348 0.025 . 1 . . . . 5 SER H . 16963 1 31 . 1 1 5 5 SER HA H 1 4.398 0.025 . 1 . . . . 5 SER HA . 16963 1 32 . 1 1 5 5 SER HB2 H 1 3.811 0.025 . 1 . . . . 5 SER HB2 . 16963 1 33 . 1 1 5 5 SER HB3 H 1 3.811 0.025 . 1 . . . . 5 SER HB3 . 16963 1 34 . 1 1 6 6 LYS H H 1 8.404 0.025 . 1 . . . . 6 LYS H . 16963 1 35 . 1 1 6 6 LYS HA H 1 4.259 0.025 . 1 . . . . 6 LYS HA . 16963 1 36 . 1 1 6 6 LYS HB2 H 1 1.509 0.025 . 1 . . . . 6 LYS HB2 . 16963 1 37 . 1 1 6 6 LYS HB3 H 1 1.509 0.025 . 1 . . . . 6 LYS HB3 . 16963 1 38 . 1 1 6 6 LYS HD2 H 1 1.357 0.025 . 1 . . . . 6 LYS HD2 . 16963 1 39 . 1 1 6 6 LYS HD3 H 1 1.357 0.025 . 1 . . . . 6 LYS HD3 . 16963 1 40 . 1 1 6 6 LYS HE2 H 1 3.013 0.025 . 1 . . . . 6 LYS HE2 . 16963 1 41 . 1 1 6 6 LYS HE3 H 1 3.013 0.025 . 1 . . . . 6 LYS HE3 . 16963 1 42 . 1 1 6 6 LYS HG2 H 1 1.956 0.025 . 2 . . . . 6 LYS HG2 . 16963 1 43 . 1 1 6 6 LYS HG3 H 1 1.670 0.025 . 2 . . . . 6 LYS HG3 . 16963 1 44 . 1 1 7 7 GLU H H 1 8.216 0.025 . 1 . . . . 7 GLU H . 16963 1 45 . 1 1 7 7 GLU HA H 1 3.320 0.025 . 1 . . . . 7 GLU HA . 16963 1 46 . 1 1 7 7 GLU HB2 H 1 1.675 0.025 . 1 . . . . 7 GLU HB2 . 16963 1 47 . 1 1 7 7 GLU HB3 H 1 1.675 0.025 . 1 . . . . 7 GLU HB3 . 16963 1 48 . 1 1 7 7 GLU HG2 H 1 1.721 0.025 . 1 . . . . 7 GLU HG2 . 16963 1 49 . 1 1 7 7 GLU HG3 H 1 1.139 0.025 . 1 . . . . 7 GLU HG3 . 16963 1 50 . 1 1 8 8 TYR H H 1 9.431 0.025 . 1 . . . . 8 TYR H . 16963 1 51 . 1 1 8 8 TYR HA H 1 4.026 0.025 . 1 . . . . 8 TYR HA . 16963 1 52 . 1 1 8 8 TYR HB2 H 1 3.414 0.025 . 2 . . . . 8 TYR HB2 . 16963 1 53 . 1 1 8 8 TYR HB3 H 1 3.319 0.025 . 2 . . . . 8 TYR HB3 . 16963 1 54 . 1 1 8 8 TYR HD1 H 1 7.030 0.025 . 1 . . . . 8 TYR HD1 . 16963 1 55 . 1 1 8 8 TYR HD2 H 1 7.030 0.025 . 1 . . . . 8 TYR HD2 . 16963 1 56 . 1 1 8 8 TYR HE1 H 1 6.803 0.025 . 1 . . . . 8 TYR HE1 . 16963 1 57 . 1 1 8 8 TYR HE2 H 1 6.803 0.025 . 1 . . . . 8 TYR HE2 . 16963 1 58 . 1 1 9 9 GLU H H 1 8.104 0.025 . 1 . . . . 9 GLU H . 16963 1 59 . 1 1 9 9 GLU HA H 1 4.481 0.025 . 1 . . . . 9 GLU HA . 16963 1 60 . 1 1 9 9 GLU HB2 H 1 2.342 0.025 . 1 . . . . 9 GLU HB2 . 16963 1 61 . 1 1 9 9 GLU HB3 H 1 2.342 0.025 . 1 . . . . 9 GLU HB3 . 16963 1 62 . 1 1 9 9 GLU HG2 H 1 2.262 0.025 . 2 . . . . 9 GLU HG2 . 16963 1 63 . 1 1 9 9 GLU HG3 H 1 2.122 0.025 . 2 . . . . 9 GLU HG3 . 16963 1 64 . 1 1 10 10 SER H H 1 8.351 0.025 . 1 . . . . 10 SER H . 16963 1 65 . 1 1 10 10 SER HA H 1 4.540 0.025 . 1 . . . . 10 SER HA . 16963 1 66 . 1 1 10 10 SER HB2 H 1 4.022 0.025 . 2 . . . . 10 SER HB2 . 16963 1 67 . 1 1 10 10 SER HB3 H 1 3.601 0.025 . 2 . . . . 10 SER HB3 . 16963 1 68 . 1 1 11 11 CYS H H 1 8.568 0.025 . 1 . . . . 11 CYS H . 16963 1 69 . 1 1 11 11 CYS HA H 1 4.566 0.025 . 1 . . . . 11 CYS HA . 16963 1 70 . 1 1 11 11 CYS HB2 H 1 3.320 0.025 . 2 . . . . 11 CYS HB2 . 16963 1 71 . 1 1 11 11 CYS HB3 H 1 2.919 0.025 . 2 . . . . 11 CYS HB3 . 16963 1 72 . 1 1 12 12 VAL H H 1 7.582 0.025 . 1 . . . . 12 VAL H . 16963 1 73 . 1 1 12 12 VAL HA H 1 3.786 0.025 . 1 . . . . 12 VAL HA . 16963 1 74 . 1 1 12 12 VAL HB H 1 1.706 0.025 . 1 . . . . 12 VAL HB . 16963 1 75 . 1 1 12 12 VAL HG11 H 1 1.030 0.025 . 2 . . . . 12 VAL HG1 . 16963 1 76 . 1 1 12 12 VAL HG12 H 1 1.030 0.025 . 2 . . . . 12 VAL HG1 . 16963 1 77 . 1 1 12 12 VAL HG13 H 1 1.030 0.025 . 2 . . . . 12 VAL HG1 . 16963 1 78 . 1 1 12 12 VAL HG21 H 1 1.018 0.025 . 2 . . . . 12 VAL HG2 . 16963 1 79 . 1 1 12 12 VAL HG22 H 1 1.018 0.025 . 2 . . . . 12 VAL HG2 . 16963 1 80 . 1 1 12 12 VAL HG23 H 1 1.018 0.025 . 2 . . . . 12 VAL HG2 . 16963 1 81 . 1 1 13 13 ARG H H 1 8.805 0.025 . 1 . . . . 13 ARG H . 16963 1 82 . 1 1 13 13 ARG HA H 1 4.329 0.025 . 1 . . . . 13 ARG HA . 16963 1 83 . 1 1 13 13 ARG HB2 H 1 1.785 0.025 . 1 . . . . 13 ARG HB2 . 16963 1 84 . 1 1 13 13 ARG HB3 H 1 1.785 0.025 . 1 . . . . 13 ARG HB3 . 16963 1 85 . 1 1 13 13 ARG HD2 H 1 3.205 0.025 . 1 . . . . 13 ARG HD2 . 16963 1 86 . 1 1 13 13 ARG HD3 H 1 3.205 0.025 . 1 . . . . 13 ARG HD3 . 16963 1 87 . 1 1 13 13 ARG HE H 1 7.259 0.025 . 1 . . . . 13 ARG HE . 16963 1 88 . 1 1 13 13 ARG HG2 H 1 1.839 0.025 . 2 . . . . 13 ARG HG2 . 16963 1 89 . 1 1 13 13 ARG HG3 H 1 1.627 0.025 . 2 . . . . 13 ARG HG3 . 16963 1 90 . 1 1 14 14 PRO HA H 1 4.586 0.025 . 1 . . . . 14 PRO HA . 16963 1 91 . 1 1 14 14 PRO HB2 H 1 2.436 0.025 . 2 . . . . 14 PRO HB2 . 16963 1 92 . 1 1 14 14 PRO HB3 H 1 2.074 0.025 . 2 . . . . 14 PRO HB3 . 16963 1 93 . 1 1 14 14 PRO HD2 H 1 3.577 0.025 . 2 . . . . 14 PRO HD2 . 16963 1 94 . 1 1 14 14 PRO HD3 H 1 3.342 0.025 . 2 . . . . 14 PRO HD3 . 16963 1 95 . 1 1 14 14 PRO HG2 H 1 2.055 0.025 . 2 . . . . 14 PRO HG2 . 16963 1 96 . 1 1 14 14 PRO HG3 H 1 1.580 0.025 . 2 . . . . 14 PRO HG3 . 16963 1 97 . 1 1 15 15 ARG H H 1 8.789 0.025 . 1 . . . . 15 ARG H . 16963 1 98 . 1 1 15 15 ARG HA H 1 4.281 0.025 . 1 . . . . 15 ARG HA . 16963 1 99 . 1 1 15 15 ARG HB2 H 1 1.654 0.025 . 2 . . . . 15 ARG HB2 . 16963 1 100 . 1 1 15 15 ARG HB3 H 1 1.431 0.025 . 2 . . . . 15 ARG HB3 . 16963 1 101 . 1 1 15 15 ARG HD2 H 1 2.888 0.025 . 2 . . . . 15 ARG HD2 . 16963 1 102 . 1 1 15 15 ARG HD3 H 1 2.766 0.025 . 2 . . . . 15 ARG HD3 . 16963 1 103 . 1 1 15 15 ARG HE H 1 6.924 0.025 . 1 . . . . 15 ARG HE . 16963 1 104 . 1 1 15 15 ARG HG2 H 1 1.347 0.025 . 2 . . . . 15 ARG HG2 . 16963 1 105 . 1 1 15 15 ARG HG3 H 1 1.273 0.025 . 2 . . . . 15 ARG HG3 . 16963 1 106 . 1 1 16 16 LYS H H 1 8.883 0.025 . 1 . . . . 16 LYS H . 16963 1 107 . 1 1 16 16 LYS HA H 1 4.517 0.025 . 1 . . . . 16 LYS HA . 16963 1 108 . 1 1 16 16 LYS HB2 H 1 1.796 0.025 . 2 . . . . 16 LYS HB2 . 16963 1 109 . 1 1 16 16 LYS HB3 H 1 1.596 0.025 . 2 . . . . 16 LYS HB3 . 16963 1 110 . 1 1 16 16 LYS HD2 H 1 1.660 0.025 . 1 . . . . 16 LYS HD2 . 16963 1 111 . 1 1 16 16 LYS HD3 H 1 1.660 0.025 . 1 . . . . 16 LYS HD3 . 16963 1 112 . 1 1 16 16 LYS HE2 H 1 2.919 0.025 . 1 . . . . 16 LYS HE2 . 16963 1 113 . 1 1 16 16 LYS HE3 H 1 2.919 0.025 . 1 . . . . 16 LYS HE3 . 16963 1 114 . 1 1 16 16 LYS HG2 H 1 1.422 0.025 . 2 . . . . 16 LYS HG2 . 16963 1 115 . 1 1 16 16 LYS HG3 H 1 1.370 0.025 . 2 . . . . 16 LYS HG3 . 16963 1 116 . 1 1 17 17 CYS H H 1 8.971 0.025 . 1 . . . . 17 CYS H . 16963 1 117 . 1 1 17 17 CYS HA H 1 4.589 0.025 . 1 . . . . 17 CYS HA . 16963 1 118 . 1 1 17 17 CYS HB2 H 1 2.661 0.025 . 2 . . . . 17 CYS HB2 . 16963 1 119 . 1 1 17 17 CYS HB3 H 1 2.285 0.025 . 2 . . . . 17 CYS HB3 . 16963 1 120 . 1 1 18 18 LYS H H 1 9.231 0.025 . 1 . . . . 18 LYS H . 16963 1 121 . 1 1 18 18 LYS HA H 1 4.308 0.025 . 1 . . . . 18 LYS HA . 16963 1 122 . 1 1 18 18 LYS HB2 H 1 1.769 0.025 . 2 . . . . 18 LYS HB2 . 16963 1 123 . 1 1 18 18 LYS HB3 H 1 1.466 0.025 . 2 . . . . 18 LYS HB3 . 16963 1 124 . 1 1 18 18 LYS HE2 H 1 2.980 0.025 . 1 . . . . 18 LYS HE2 . 16963 1 125 . 1 1 18 18 LYS HE3 H 1 2.980 0.025 . 1 . . . . 18 LYS HE3 . 16963 1 126 . 1 1 18 18 LYS HG2 H 1 1.347 0.025 . 1 . . . . 18 LYS HG2 . 16963 1 127 . 1 1 18 18 LYS HG3 H 1 1.347 0.025 . 1 . . . . 18 LYS HG3 . 16963 1 128 . 1 1 19 19 PRO HA H 1 4.638 0.025 . 1 . . . . 19 PRO HA . 16963 1 129 . 1 1 19 19 PRO HB2 H 1 2.352 0.025 . 2 . . . . 19 PRO HB2 . 16963 1 130 . 1 1 19 19 PRO HB3 H 1 1.781 0.025 . 2 . . . . 19 PRO HB3 . 16963 1 131 . 1 1 19 19 PRO HD2 H 1 4.186 0.025 . 2 . . . . 19 PRO HD2 . 16963 1 132 . 1 1 19 19 PRO HD3 H 1 3.648 0.025 . 2 . . . . 19 PRO HD3 . 16963 1 133 . 1 1 19 19 PRO HG2 H 1 2.116 0.025 . 2 . . . . 19 PRO HG2 . 16963 1 134 . 1 1 19 19 PRO HG3 H 1 2.011 0.025 . 2 . . . . 19 PRO HG3 . 16963 1 135 . 1 1 20 20 PRO HA H 1 4.628 0.025 . 1 . . . . 20 PRO HA . 16963 1 136 . 1 1 20 20 PRO HB2 H 1 2.432 0.025 . 2 . . . . 20 PRO HB2 . 16963 1 137 . 1 1 20 20 PRO HB3 H 1 2.007 0.025 . 2 . . . . 20 PRO HB3 . 16963 1 138 . 1 1 20 20 PRO HD2 H 1 3.505 0.025 . 2 . . . . 20 PRO HD2 . 16963 1 139 . 1 1 20 20 PRO HD3 H 1 3.357 0.025 . 2 . . . . 20 PRO HD3 . 16963 1 140 . 1 1 20 20 PRO HG2 H 1 1.959 0.025 . 2 . . . . 20 PRO HG2 . 16963 1 141 . 1 1 20 20 PRO HG3 H 1 1.531 0.025 . 2 . . . . 20 PRO HG3 . 16963 1 142 . 1 1 21 21 LEU H H 1 8.629 0.025 . 1 . . . . 21 LEU H . 16963 1 143 . 1 1 21 21 LEU HA H 1 4.142 0.025 . 1 . . . . 21 LEU HA . 16963 1 144 . 1 1 21 21 LEU HB2 H 1 1.865 0.025 . 2 . . . . 21 LEU HB2 . 16963 1 145 . 1 1 21 21 LEU HB3 H 1 1.018 0.025 . 2 . . . . 21 LEU HB3 . 16963 1 146 . 1 1 21 21 LEU HD11 H 1 0.774 0.025 . 2 . . . . 21 LEU HD1 . 16963 1 147 . 1 1 21 21 LEU HD12 H 1 0.774 0.025 . 2 . . . . 21 LEU HD1 . 16963 1 148 . 1 1 21 21 LEU HD13 H 1 0.774 0.025 . 2 . . . . 21 LEU HD1 . 16963 1 149 . 1 1 21 21 LEU HD21 H 1 0.548 0.025 . 2 . . . . 21 LEU HD2 . 16963 1 150 . 1 1 21 21 LEU HD22 H 1 0.548 0.025 . 2 . . . . 21 LEU HD2 . 16963 1 151 . 1 1 21 21 LEU HD23 H 1 0.548 0.025 . 2 . . . . 21 LEU HD2 . 16963 1 152 . 1 1 21 21 LEU HG H 1 1.676 0.025 . 1 . . . . 21 LEU HG . 16963 1 153 . 1 1 22 22 LYS H H 1 8.973 0.025 . 1 . . . . 22 LYS H . 16963 1 154 . 1 1 22 22 LYS HA H 1 4.517 0.025 . 1 . . . . 22 LYS HA . 16963 1 155 . 1 1 22 22 LYS HB2 H 1 1.605 0.025 . 2 . . . . 22 LYS HB2 . 16963 1 156 . 1 1 22 22 LYS HB3 H 1 1.511 0.025 . 2 . . . . 22 LYS HB3 . 16963 1 157 . 1 1 22 22 LYS HD2 H 1 1.418 0.025 . 2 . . . . 22 LYS HD2 . 16963 1 158 . 1 1 22 22 LYS HD3 H 1 1.370 0.025 . 2 . . . . 22 LYS HD3 . 16963 1 159 . 1 1 22 22 LYS HG2 H 1 1.276 0.025 . 2 . . . . 22 LYS HG2 . 16963 1 160 . 1 1 22 22 LYS HG3 H 1 1.230 0.025 . 2 . . . . 22 LYS HG3 . 16963 1 161 . 1 1 23 23 CYS H H 1 8.734 0.025 . 1 . . . . 23 CYS H . 16963 1 162 . 1 1 23 23 CYS HA H 1 4.752 0.025 . 1 . . . . 23 CYS HA . 16963 1 163 . 1 1 23 23 CYS HB2 H 1 3.102 0.025 . 2 . . . . 23 CYS HB2 . 16963 1 164 . 1 1 23 23 CYS HB3 H 1 3.037 0.025 . 2 . . . . 23 CYS HB3 . 16963 1 165 . 1 1 24 24 ASN H H 1 8.894 0.025 . 1 . . . . 24 ASN H . 16963 1 166 . 1 1 24 24 ASN HA H 1 4.712 0.025 . 1 . . . . 24 ASN HA . 16963 1 167 . 1 1 24 24 ASN HB2 H 1 3.640 0.025 . 2 . . . . 24 ASN HB2 . 16963 1 168 . 1 1 24 24 ASN HB3 H 1 2.799 0.025 . 2 . . . . 24 ASN HB3 . 16963 1 169 . 1 1 24 24 ASN HD21 H 1 7.428 0.025 . 2 . . . . 24 ASN HD21 . 16963 1 170 . 1 1 24 24 ASN HD22 H 1 6.799 0.025 . 2 . . . . 24 ASN HD22 . 16963 1 171 . 1 1 25 25 LYS H H 1 8.393 0.025 . 1 . . . . 25 LYS H . 16963 1 172 . 1 1 25 25 LYS HA H 1 4.002 0.025 . 1 . . . . 25 LYS HA . 16963 1 173 . 1 1 25 25 LYS HB2 H 1 1.791 0.025 . 1 . . . . 25 LYS HB2 . 16963 1 174 . 1 1 25 25 LYS HB3 H 1 1.791 0.025 . 1 . . . . 25 LYS HB3 . 16963 1 175 . 1 1 25 25 LYS HD2 H 1 1.660 0.025 . 1 . . . . 25 LYS HD2 . 16963 1 176 . 1 1 25 25 LYS HD3 H 1 1.660 0.025 . 1 . . . . 25 LYS HD3 . 16963 1 177 . 1 1 25 25 LYS HG2 H 1 1.465 0.025 . 1 . . . . 25 LYS HG2 . 16963 1 178 . 1 1 25 25 LYS HG3 H 1 1.465 0.025 . 1 . . . . 25 LYS HG3 . 16963 1 179 . 1 1 26 26 ALA H H 1 7.307 0.025 . 1 . . . . 26 ALA H . 16963 1 180 . 1 1 26 26 ALA HA H 1 4.371 0.025 . 1 . . . . 26 ALA HA . 16963 1 181 . 1 1 26 26 ALA HB1 H 1 1.371 0.025 . 1 . . . . 26 ALA HB . 16963 1 182 . 1 1 26 26 ALA HB2 H 1 1.371 0.025 . 1 . . . . 26 ALA HB . 16963 1 183 . 1 1 26 26 ALA HB3 H 1 1.371 0.025 . 1 . . . . 26 ALA HB . 16963 1 184 . 1 1 27 27 GLN H H 1 8.242 0.025 . 1 . . . . 27 GLN H . 16963 1 185 . 1 1 27 27 GLN HA H 1 3.845 0.025 . 1 . . . . 27 GLN HA . 16963 1 186 . 1 1 27 27 GLN HB2 H 1 2.054 0.025 . 2 . . . . 27 GLN HB2 . 16963 1 187 . 1 1 27 27 GLN HB3 H 1 1.836 0.025 . 2 . . . . 27 GLN HB3 . 16963 1 188 . 1 1 27 27 GLN HE21 H 1 6.892 0.025 . 2 . . . . 27 GLN HE21 . 16963 1 189 . 1 1 27 27 GLN HE22 H 1 7.620 0.025 . 2 . . . . 27 GLN HE22 . 16963 1 190 . 1 1 27 27 GLN HG2 H 1 2.391 0.025 . 2 . . . . 27 GLN HG2 . 16963 1 191 . 1 1 27 27 GLN HG3 H 1 2.189 0.025 . 2 . . . . 27 GLN HG3 . 16963 1 192 . 1 1 28 28 ILE H H 1 7.851 0.025 . 1 . . . . 28 ILE H . 16963 1 193 . 1 1 28 28 ILE HA H 1 4.726 0.025 . 1 . . . . 28 ILE HA . 16963 1 194 . 1 1 28 28 ILE HB H 1 1.490 0.025 . 1 . . . . 28 ILE HB . 16963 1 195 . 1 1 28 28 ILE HD11 H 1 0.783 0.025 . 1 . . . . 28 ILE HD1 . 16963 1 196 . 1 1 28 28 ILE HD12 H 1 0.783 0.025 . 1 . . . . 28 ILE HD1 . 16963 1 197 . 1 1 28 28 ILE HD13 H 1 0.783 0.025 . 1 . . . . 28 ILE HD1 . 16963 1 198 . 1 1 28 28 ILE HG12 H 1 1.278 0.025 . 2 . . . . 28 ILE HG12 . 16963 1 199 . 1 1 28 28 ILE HG13 H 1 0.994 0.025 . 2 . . . . 28 ILE HG13 . 16963 1 200 . 1 1 28 28 ILE HG21 H 1 0.760 0.025 . 1 . . . . 28 ILE HG2 . 16963 1 201 . 1 1 28 28 ILE HG22 H 1 0.760 0.025 . 1 . . . . 28 ILE HG2 . 16963 1 202 . 1 1 28 28 ILE HG23 H 1 0.760 0.025 . 1 . . . . 28 ILE HG2 . 16963 1 203 . 1 1 29 29 CYS H H 1 8.078 0.025 . 1 . . . . 29 CYS H . 16963 1 204 . 1 1 29 29 CYS HA H 1 5.010 0.025 . 1 . . . . 29 CYS HA . 16963 1 205 . 1 1 29 29 CYS HB2 H 1 2.980 0.025 . 2 . . . . 29 CYS HB2 . 16963 1 206 . 1 1 29 29 CYS HB3 H 1 2.428 0.025 . 2 . . . . 29 CYS HB3 . 16963 1 207 . 1 1 30 30 VAL H H 1 9.460 0.025 . 1 . . . . 30 VAL H . 16963 1 208 . 1 1 30 30 VAL HA H 1 4.727 0.025 . 1 . . . . 30 VAL HA . 16963 1 209 . 1 1 30 30 VAL HB H 1 2.167 0.025 . 1 . . . . 30 VAL HB . 16963 1 210 . 1 1 30 30 VAL HG11 H 1 0.831 0.025 . 1 . . . . 30 VAL HG1 . 16963 1 211 . 1 1 30 30 VAL HG12 H 1 0.831 0.025 . 1 . . . . 30 VAL HG1 . 16963 1 212 . 1 1 30 30 VAL HG13 H 1 0.831 0.025 . 1 . . . . 30 VAL HG1 . 16963 1 213 . 1 1 30 30 VAL HG21 H 1 0.831 0.025 . 1 . . . . 30 VAL HG2 . 16963 1 214 . 1 1 30 30 VAL HG22 H 1 0.831 0.025 . 1 . . . . 30 VAL HG2 . 16963 1 215 . 1 1 30 30 VAL HG23 H 1 0.831 0.025 . 1 . . . . 30 VAL HG2 . 16963 1 216 . 1 1 31 31 ASP H H 1 8.731 0.025 . 1 . . . . 31 ASP H . 16963 1 217 . 1 1 31 31 ASP HA H 1 4.704 0.025 . 1 . . . . 31 ASP HA . 16963 1 218 . 1 1 31 31 ASP HB2 H 1 2.827 0.025 . 2 . . . . 31 ASP HB2 . 16963 1 219 . 1 1 31 31 ASP HB3 H 1 2.458 0.025 . 2 . . . . 31 ASP HB3 . 16963 1 220 . 1 1 32 32 PRO HA H 1 4.306 0.025 . 1 . . . . 32 PRO HA . 16963 1 221 . 1 1 32 32 PRO HB2 H 1 2.146 0.025 . 2 . . . . 32 PRO HB2 . 16963 1 222 . 1 1 32 32 PRO HB3 H 1 2.026 0.025 . 2 . . . . 32 PRO HB3 . 16963 1 223 . 1 1 32 32 PRO HD2 H 1 3.915 0.025 . 2 . . . . 32 PRO HD2 . 16963 1 224 . 1 1 32 32 PRO HD3 H 1 3.857 0.025 . 2 . . . . 32 PRO HD3 . 16963 1 225 . 1 1 32 32 PRO HG2 H 1 1.969 0.025 . 2 . . . . 32 PRO HG2 . 16963 1 226 . 1 1 32 32 PRO HG3 H 1 1.933 0.025 . 2 . . . . 32 PRO HG3 . 16963 1 227 . 1 1 33 33 ASN H H 1 8.458 0.025 . 1 . . . . 33 ASN H . 16963 1 228 . 1 1 33 33 ASN HA H 1 4.652 0.025 . 1 . . . . 33 ASN HA . 16963 1 229 . 1 1 33 33 ASN HB2 H 1 2.752 0.025 . 1 . . . . 33 ASN HB2 . 16963 1 230 . 1 1 33 33 ASN HB3 H 1 2.752 0.025 . 1 . . . . 33 ASN HB3 . 16963 1 231 . 1 1 33 33 ASN HD21 H 1 7.838 0.025 . 2 . . . . 33 ASN HD21 . 16963 1 232 . 1 1 33 33 ASN HD22 H 1 7.008 0.025 . 2 . . . . 33 ASN HD22 . 16963 1 233 . 1 1 34 34 LYS H H 1 7.935 0.025 . 1 . . . . 34 LYS H . 16963 1 234 . 1 1 34 34 LYS HA H 1 4.283 0.025 . 1 . . . . 34 LYS HA . 16963 1 235 . 1 1 34 34 LYS HB2 H 1 1.811 0.025 . 2 . . . . 34 LYS HB2 . 16963 1 236 . 1 1 34 34 LYS HB3 H 1 1.748 0.025 . 2 . . . . 34 LYS HB3 . 16963 1 237 . 1 1 34 34 LYS HD2 H 1 1.631 0.025 . 1 . . . . 34 LYS HD2 . 16963 1 238 . 1 1 34 34 LYS HD3 H 1 1.631 0.025 . 1 . . . . 34 LYS HD3 . 16963 1 239 . 1 1 34 34 LYS HG2 H 1 1.323 0.025 . 2 . . . . 34 LYS HG2 . 16963 1 240 . 1 1 34 34 LYS HG3 H 1 1.277 0.025 . 2 . . . . 34 LYS HG3 . 16963 1 241 . 1 1 35 35 GLY H H 1 8.223 0.025 . 1 . . . . 35 GLY H . 16963 1 242 . 1 1 35 35 GLY HA2 H 1 3.955 0.025 . 2 . . . . 35 GLY HA2 . 16963 1 243 . 1 1 35 35 GLY HA3 H 1 3.821 0.025 . 2 . . . . 35 GLY HA3 . 16963 1 244 . 1 1 36 36 TRP H H 1 7.733 0.025 . 1 . . . . 36 TRP H . 16963 1 245 . 1 1 36 36 TRP HA H 1 4.557 0.025 . 1 . . . . 36 TRP HA . 16963 1 246 . 1 1 36 36 TRP HB2 H 1 3.317 0.025 . 2 . . . . 36 TRP HB2 . 16963 1 247 . 1 1 36 36 TRP HB3 H 1 3.224 0.025 . 2 . . . . 36 TRP HB3 . 16963 1 248 . 1 1 36 36 TRP HD1 H 1 7.208 0.025 . 1 . . . . 36 TRP HD1 . 16963 1 249 . 1 1 36 36 TRP HE1 H 1 10.153 0.025 . 1 . . . . 36 TRP HE1 . 16963 1 250 . 1 1 36 36 TRP HE3 H 1 7.658 0.025 . 1 . . . . 36 TRP HE3 . 16963 1 251 . 1 1 36 36 TRP HH2 H 1 7.198 0.025 . 1 . . . . 36 TRP HH2 . 16963 1 252 . 1 1 36 36 TRP HZ2 H 1 7.479 0.025 . 1 . . . . 36 TRP HZ2 . 16963 1 253 . 1 1 36 36 TRP HZ3 H 1 7.124 0.025 . 1 . . . . 36 TRP HZ3 . 16963 1 stop_ save_