data_19697 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19697 _Entry.Title ; Tv1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-20 _Entry.Accession_date 2013-12-20 _Entry.Last_release_date 2014-05-15 _Entry.Original_release_date 2014-05-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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 Mohammed Bhuiyan . H. . 19697 2 Prachi Anand . . . 19697 3 Alexandre Grigoryan . . . 19697 4 Mand Holford . . . 19697 5 Sebastien Poget . F. . 19697 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' . 19697 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'peptide toxin' . 19697 teretoxin . 19697 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19697 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 107 19697 '13C chemical shifts' 46 19697 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 . . 2014-05-15 2013-12-20 original author . 19697 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MIX 'BMRB Entry Tracking System' 19697 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19697 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24713808 _Citation.Full_citation . _Citation.Title 'Sample Limited Characterization of a Novel Disulfide-Rich Venom Peptide Toxin from Terebrid Marine Snail Terebra variegata.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 9 _Citation.Journal_issue 4 _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 e94122 _Citation.Page_last e94122 _Citation.Year 2014 _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 Prachi Anand . . . 19697 1 2 Alexandre Grigoryan . . . 19697 1 3 Mohammed Bhuiyan . H. . 19697 1 4 Beatrix Ueberheide . . . 19697 1 5 Victoria Russell . . . 19697 1 6 Jose Quinonez . . . 19697 1 7 Patrick Moy . . . 19697 1 8 Brian Chait . T. . 19697 1 9 Sebastien Poget . F. . 19697 1 10 Mande Holford . . . 19697 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19697 _Assembly.ID 1 _Assembly.Name 'novel venom peptide toxin from sample limited terebrid marine snail' _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 Tv1 1 $Tv1 A . yes native no no . . . 19697 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tv1 _Entity.Sf_category entity _Entity.Sf_framecode Tv1 _Entity.Entry_ID 19697 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Tv1 _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 ; TRICCGCYWNGSKDVCSQSC C ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2318.668 _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 2MIX . "Structure Of A Novel Venom Peptide Toxin From Sample Limited Terebrid Marine Snail" . . . . . 100.00 21 100.00 100.00 1.07e-04 . . . . 19697 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 1 THR . 19697 1 2 2 ARG . 19697 1 3 3 ILE . 19697 1 4 4 CYS . 19697 1 5 5 CYS . 19697 1 6 6 GLY . 19697 1 7 7 CYS . 19697 1 8 8 TYR . 19697 1 9 9 TRP . 19697 1 10 10 ASN . 19697 1 11 11 GLY . 19697 1 12 12 SER . 19697 1 13 13 LYS . 19697 1 14 14 ASP . 19697 1 15 15 VAL . 19697 1 16 16 CYS . 19697 1 17 17 SER . 19697 1 18 18 GLN . 19697 1 19 19 SER . 19697 1 20 20 CYS . 19697 1 21 21 CYS . 19697 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 . THR 1 1 19697 1 . ARG 2 2 19697 1 . ILE 3 3 19697 1 . CYS 4 4 19697 1 . CYS 5 5 19697 1 . GLY 6 6 19697 1 . CYS 7 7 19697 1 . TYR 8 8 19697 1 . TRP 9 9 19697 1 . ASN 10 10 19697 1 . GLY 11 11 19697 1 . SER 12 12 19697 1 . LYS 13 13 19697 1 . ASP 14 14 19697 1 . VAL 15 15 19697 1 . CYS 16 16 19697 1 . SER 17 17 19697 1 . GLN 18 18 19697 1 . SER 19 19 19697 1 . CYS 20 20 19697 1 . CYS 21 21 19697 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 19697 _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 $Tv1 . 1167544 organism . 'Terebra variegata' gastropods . . Eukaryota Metazoa Terebra variegata . . . . . . . . . . . . . . . . . . . . . 19697 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 19697 _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 $Tv1 . 'chemical synthesis' na . . . . . . . . . . . . . . . . . . na . . na . . . . . . 19697 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_h2o _Sample.Sf_category sample _Sample.Sf_framecode h2o _Sample.Entry_ID 19697 _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 Tv1 'natural abundance' . . 1 $Tv1 . . 260 . . uM . . . . 19697 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19697 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19697 1 stop_ save_ save_d2o _Sample.Sf_category sample _Sample.Sf_framecode d2o _Sample.Entry_ID 19697 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Tv1 'natural abundance' . . 1 $Tv1 . . 260 . . uM . . . . 19697 2 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 19697 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19697 _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 19697 1 pH 6.0 . pH 19697 1 pressure 1 . atm 19697 1 temperature 278 . K 19697 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19697 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19697 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19697 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19697 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19697 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19697 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19697 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19697 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19697 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 19697 _Software.ID 4 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19697 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19697 4 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 19697 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19697 _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 Agilent 'Uniform NMR System' . 600 . . . 19697 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 19697 _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-13C HSQC aliphatic' no . . . . . . . . . . 2 $d2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19697 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $d2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19697 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $d2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19697 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $h2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19697 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $h2o isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19697 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 19697 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19697 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19697 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 19697 _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-13C HSQC aliphatic' . . . 19697 1 2 '2D 1H-1H NOESY' . . . 19697 1 3 '2D 1H-1H TOCSY' . . . 19697 1 4 '2D 1H-1H NOESY' . . . 19697 1 5 '2D 1H-1H TOCSY' . . . 19697 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 4 $Analysis . . 19697 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 THR HA H 1 4.073 0.006 . 1 . . . A 1 THR HA . 19697 1 2 . 1 1 1 1 THR HB H 1 3.626 0.006 . 1 . . . A 1 THR HB . 19697 1 3 . 1 1 1 1 THR HG21 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1 4 . 1 1 1 1 THR HG22 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1 5 . 1 1 1 1 THR HG23 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1 6 . 1 1 1 1 THR CA C 13 70.180 0.000 . 1 . . . A 1 THR CA . 19697 1 7 . 1 1 1 1 THR CB C 13 65.056 0.000 . 1 . . . A 1 THR CB . 19697 1 8 . 1 1 1 1 THR CG2 C 13 21.401 0.000 . 1 . . . A 1 THR CG2 . 19697 1 9 . 1 1 2 2 ARG H H 1 7.138 0.004 . 1 . . . A 2 ARG H . 19697 1 10 . 1 1 2 2 ARG HA H 1 4.442 0.006 . 1 . . . A 2 ARG HA . 19697 1 11 . 1 1 2 2 ARG HB2 H 1 1.671 0.000 . 2 . . . A 2 ARG HB2 . 19697 1 12 . 1 1 2 2 ARG HB3 H 1 1.855 0.013 . 2 . . . A 2 ARG HB3 . 19697 1 13 . 1 1 2 2 ARG HG2 H 1 1.594 0.010 . 2 . . . A 2 ARG HG2 . 19697 1 14 . 1 1 2 2 ARG HG3 H 1 1.672 0.010 . 2 . . . A 2 ARG HG3 . 19697 1 15 . 1 1 2 2 ARG HD3 H 1 3.195 0.006 . 1 . . . A 2 ARG HD3 . 19697 1 16 . 1 1 2 2 ARG CA C 13 55.494 0.000 . 1 . . . A 2 ARG CA . 19697 1 17 . 1 1 2 2 ARG CB C 13 31.602 0.008 . 1 . . . A 2 ARG CB . 19697 1 18 . 1 1 2 2 ARG CG C 13 26.811 0.036 . 1 . . . A 2 ARG CG . 19697 1 19 . 1 1 2 2 ARG CD C 13 43.421 0.000 . 1 . . . A 2 ARG CD . 19697 1 20 . 1 1 3 3 ILE H H 1 8.528 0.003 . 1 . . . A 3 ILE H . 19697 1 21 . 1 1 3 3 ILE HA H 1 3.940 0.019 . 1 . . . A 3 ILE HA . 19697 1 22 . 1 1 3 3 ILE HB H 1 1.884 0.008 . 1 . . . A 3 ILE HB . 19697 1 23 . 1 1 3 3 ILE HG12 H 1 1.318 0.009 . 2 . . . A 3 ILE HG12 . 19697 1 24 . 1 1 3 3 ILE HG13 H 1 1.086 0.008 . 2 . . . A 3 ILE HG13 . 19697 1 25 . 1 1 3 3 ILE HG21 H 1 0.715 0.014 . 1 . . . A 3 ILE HG21 . 19697 1 26 . 1 1 3 3 ILE HG22 H 1 0.715 0.014 . 1 . . . A 3 ILE HG22 . 19697 1 27 . 1 1 3 3 ILE HG23 H 1 0.715 0.014 . 1 . . . A 3 ILE HG23 . 19697 1 28 . 1 1 3 3 ILE HD11 H 1 0.773 0.011 . 1 . . . A 3 ILE HD11 . 19697 1 29 . 1 1 3 3 ILE HD12 H 1 0.773 0.011 . 1 . . . A 3 ILE HD12 . 19697 1 30 . 1 1 3 3 ILE HD13 H 1 0.773 0.011 . 1 . . . A 3 ILE HD13 . 19697 1 31 . 1 1 3 3 ILE CA C 13 62.620 0.000 . 1 . . . A 3 ILE CA . 19697 1 32 . 1 1 3 3 ILE CB C 13 37.664 0.000 . 1 . . . A 3 ILE CB . 19697 1 33 . 1 1 3 3 ILE CG1 C 13 27.114 0.006 . 1 . . . A 3 ILE CG1 . 19697 1 34 . 1 1 3 3 ILE CG2 C 13 13.108 0.000 . 1 . . . A 3 ILE CG2 . 19697 1 35 . 1 1 3 3 ILE CD1 C 13 17.402 0.000 . 1 . . . A 3 ILE CD1 . 19697 1 36 . 1 1 4 4 CYS H H 1 7.479 0.005 . 1 . . . A 4 CYS H . 19697 1 37 . 1 1 4 4 CYS HA H 1 4.873 0.008 . 1 . . . A 4 CYS HA . 19697 1 38 . 1 1 4 4 CYS HB2 H 1 3.752 0.010 . 2 . . . A 4 CYS HB2 . 19697 1 39 . 1 1 4 4 CYS HB3 H 1 2.747 0.007 . 2 . . . A 4 CYS HB3 . 19697 1 40 . 1 1 4 4 CYS CA C 13 53.889 0.000 . 1 . . . A 4 CYS CA . 19697 1 41 . 1 1 4 4 CYS CB C 13 39.656 0.007 . 1 . . . A 4 CYS CB . 19697 1 42 . 1 1 5 5 CYS H H 1 8.911 0.005 . 1 . . . A 5 CYS H . 19697 1 43 . 1 1 5 5 CYS HA H 1 5.448 0.007 . 1 . . . A 5 CYS HA . 19697 1 44 . 1 1 5 5 CYS HB2 H 1 2.579 0.014 . 2 . . . A 5 CYS HB2 . 19697 1 45 . 1 1 5 5 CYS HB3 H 1 4.297 0.009 . 2 . . . A 5 CYS HB3 . 19697 1 46 . 1 1 5 5 CYS CA C 13 55.112 0.000 . 1 . . . A 5 CYS CA . 19697 1 47 . 1 1 5 5 CYS CB C 13 48.601 0.005 . 1 . . . A 5 CYS CB . 19697 1 48 . 1 1 6 6 GLY H H 1 8.775 0.004 . 1 . . . A 6 GLY H . 19697 1 49 . 1 1 6 6 GLY HA2 H 1 4.501 0.013 . 2 . . . A 6 GLY HA2 . 19697 1 50 . 1 1 6 6 GLY HA3 H 1 4.097 0.014 . 2 . . . A 6 GLY HA3 . 19697 1 51 . 1 1 6 6 GLY CA C 13 44.988 0.057 . 1 . . . A 6 GLY CA . 19697 1 52 . 1 1 7 7 CYS H H 1 8.549 0.005 . 1 . . . A 7 CYS H . 19697 1 53 . 1 1 7 7 CYS HA H 1 5.886 0.008 . 1 . . . A 7 CYS HA . 19697 1 54 . 1 1 7 7 CYS HB2 H 1 2.692 0.010 . 2 . . . A 7 CYS HB2 . 19697 1 55 . 1 1 7 7 CYS HB3 H 1 3.040 0.008 . 2 . . . A 7 CYS HB3 . 19697 1 56 . 1 1 7 7 CYS CA C 13 55.230 0.000 . 1 . . . A 7 CYS CA . 19697 1 57 . 1 1 7 7 CYS CB C 13 49.511 0.028 . 1 . . . A 7 CYS CB . 19697 1 58 . 1 1 8 8 TYR H H 1 8.822 0.004 . 1 . . . A 8 TYR H . 19697 1 59 . 1 1 8 8 TYR HA H 1 4.969 0.001 . 1 . . . A 8 TYR HA . 19697 1 60 . 1 1 8 8 TYR HB3 H 1 3.039 0.008 . 1 . . . A 8 TYR HB3 . 19697 1 61 . 1 1 8 8 TYR HD1 H 1 7.014 0.009 . 3 . . . A 8 TYR HD1 . 19697 1 62 . 1 1 8 8 TYR HD2 H 1 7.014 0.009 . 3 . . . A 8 TYR HD2 . 19697 1 63 . 1 1 8 8 TYR HE1 H 1 6.738 0.009 . 3 . . . A 8 TYR HE1 . 19697 1 64 . 1 1 8 8 TYR HE2 H 1 6.738 0.009 . 3 . . . A 8 TYR HE2 . 19697 1 65 . 1 1 8 8 TYR CB C 13 41.282 0.000 . 1 . . . A 8 TYR CB . 19697 1 66 . 1 1 9 9 TRP H H 1 8.925 0.007 . 1 . . . A 9 TRP H . 19697 1 67 . 1 1 9 9 TRP HA H 1 5.200 0.008 . 1 . . . A 9 TRP HA . 19697 1 68 . 1 1 9 9 TRP HB2 H 1 3.248 0.004 . 2 . . . A 9 TRP HB2 . 19697 1 69 . 1 1 9 9 TRP HB3 H 1 3.330 0.016 . 2 . . . A 9 TRP HB3 . 19697 1 70 . 1 1 9 9 TRP HD1 H 1 7.220 0.005 . 1 . . . A 9 TRP HD1 . 19697 1 71 . 1 1 9 9 TRP HE1 H 1 10.264 0.007 . 1 . . . A 9 TRP HE1 . 19697 1 72 . 1 1 9 9 TRP HE3 H 1 7.687 0.025 . 1 . . . A 9 TRP HE3 . 19697 1 73 . 1 1 9 9 TRP HZ2 H 1 7.269 0.005 . 1 . . . A 9 TRP HZ2 . 19697 1 74 . 1 1 9 9 TRP HZ3 H 1 6.961 0.007 . 1 . . . A 9 TRP HZ3 . 19697 1 75 . 1 1 9 9 TRP HH2 H 1 7.045 0.007 . 1 . . . A 9 TRP HH2 . 19697 1 76 . 1 1 9 9 TRP CA C 13 54.381 0.000 . 1 . . . A 9 TRP CA . 19697 1 77 . 1 1 9 9 TRP CB C 13 30.503 0.068 . 1 . . . A 9 TRP CB . 19697 1 78 . 1 1 10 10 ASN H H 1 7.907 0.005 . 1 . . . A 10 ASN H . 19697 1 79 . 1 1 10 10 ASN HA H 1 5.213 0.005 . 1 . . . A 10 ASN HA . 19697 1 80 . 1 1 10 10 ASN HB2 H 1 2.894 0.013 . 2 . . . A 10 ASN HB2 . 19697 1 81 . 1 1 10 10 ASN HB3 H 1 2.463 0.012 . 2 . . . A 10 ASN HB3 . 19697 1 82 . 1 1 10 10 ASN CB C 13 39.186 0.088 . 1 . . . A 10 ASN CB . 19697 1 83 . 1 1 11 11 GLY H H 1 5.471 0.006 . 1 . . . A 11 GLY H . 19697 1 84 . 1 1 11 11 GLY HA2 H 1 3.509 0.007 . 2 . . . A 11 GLY HA2 . 19697 1 85 . 1 1 11 11 GLY HA3 H 1 4.514 0.010 . 2 . . . A 11 GLY HA3 . 19697 1 86 . 1 1 11 11 GLY CA C 13 45.105 0.002 . 1 . . . A 11 GLY CA . 19697 1 87 . 1 1 12 12 SER H H 1 7.867 0.004 . 1 . . . A 12 SER H . 19697 1 88 . 1 1 12 12 SER HA H 1 4.331 0.006 . 1 . . . A 12 SER HA . 19697 1 89 . 1 1 12 12 SER HB3 H 1 3.621 0.006 . 1 . . . A 12 SER HB3 . 19697 1 90 . 1 1 12 12 SER CA C 13 59.238 0.000 . 1 . . . A 12 SER CA . 19697 1 91 . 1 1 12 12 SER CB C 13 61.767 0.000 . 1 . . . A 12 SER CB . 19697 1 92 . 1 1 13 13 LYS H H 1 7.592 0.017 . 1 . . . A 13 LYS H . 19697 1 93 . 1 1 13 13 LYS HA H 1 4.342 0.006 . 1 . . . A 13 LYS HA . 19697 1 94 . 1 1 13 13 LYS HB2 H 1 1.707 0.007 . 2 . . . A 13 LYS HB2 . 19697 1 95 . 1 1 13 13 LYS HB3 H 1 1.566 0.012 . 2 . . . A 13 LYS HB3 . 19697 1 96 . 1 1 13 13 LYS HG2 H 1 1.175 0.000 . 2 . . . A 13 LYS HG2 . 19697 1 97 . 1 1 13 13 LYS HG3 H 1 0.896 0.008 . 2 . . . A 13 LYS HG3 . 19697 1 98 . 1 1 13 13 LYS HD3 H 1 1.181 0.008 . 1 . . . A 13 LYS HD3 . 19697 1 99 . 1 1 13 13 LYS HE3 H 1 2.863 0.005 . 1 . . . A 13 LYS HE3 . 19697 1 100 . 1 1 13 13 LYS CA C 13 55.276 0.000 . 1 . . . A 13 LYS CA . 19697 1 101 . 1 1 13 13 LYS CB C 13 34.883 0.071 . 1 . . . A 13 LYS CB . 19697 1 102 . 1 1 13 13 LYS CG C 13 22.887 0.004 . 1 . . . A 13 LYS CG . 19697 1 103 . 1 1 13 13 LYS CE C 13 41.565 0.000 . 1 . . . A 13 LYS CE . 19697 1 104 . 1 1 14 14 ASP H H 1 8.560 0.005 . 1 . . . A 14 ASP H . 19697 1 105 . 1 1 14 14 ASP HA H 1 5.198 0.013 . 1 . . . A 14 ASP HA . 19697 1 106 . 1 1 14 14 ASP HB2 H 1 2.401 0.008 . 2 . . . A 14 ASP HB2 . 19697 1 107 . 1 1 14 14 ASP HB3 H 1 2.545 0.006 . 2 . . . A 14 ASP HB3 . 19697 1 108 . 1 1 14 14 ASP CB C 13 41.668 0.041 . 1 . . . A 14 ASP CB . 19697 1 109 . 1 1 15 15 VAL H H 1 9.221 0.006 . 1 . . . A 15 VAL H . 19697 1 110 . 1 1 15 15 VAL HA H 1 4.056 0.009 . 1 . . . A 15 VAL HA . 19697 1 111 . 1 1 15 15 VAL HB H 1 1.443 0.014 . 1 . . . A 15 VAL HB . 19697 1 112 . 1 1 15 15 VAL HG11 H 1 0.856 0.009 . 2 . . . A 15 VAL HG11 . 19697 1 113 . 1 1 15 15 VAL HG12 H 1 0.856 0.009 . 2 . . . A 15 VAL HG12 . 19697 1 114 . 1 1 15 15 VAL HG13 H 1 0.856 0.009 . 2 . . . A 15 VAL HG13 . 19697 1 115 . 1 1 15 15 VAL HG21 H 1 0.682 0.012 . 2 . . . A 15 VAL HG21 . 19697 1 116 . 1 1 15 15 VAL HG22 H 1 0.682 0.012 . 2 . . . A 15 VAL HG22 . 19697 1 117 . 1 1 15 15 VAL HG23 H 1 0.682 0.012 . 2 . . . A 15 VAL HG23 . 19697 1 118 . 1 1 15 15 VAL CA C 13 61.862 0.000 . 1 . . . A 15 VAL CA . 19697 1 119 . 1 1 15 15 VAL CB C 13 32.589 0.000 . 1 . . . A 15 VAL CB . 19697 1 120 . 1 1 15 15 VAL CG1 C 13 21.065 0.000 . 2 . . . A 15 VAL CG1 . 19697 1 121 . 1 1 15 15 VAL CG2 C 13 21.079 0.000 . 2 . . . A 15 VAL CG2 . 19697 1 122 . 1 1 16 16 CYS H H 1 9.018 0.005 . 1 . . . A 16 CYS H . 19697 1 123 . 1 1 16 16 CYS HA H 1 5.731 0.008 . 1 . . . A 16 CYS HA . 19697 1 124 . 1 1 16 16 CYS HB3 H 1 2.968 0.007 . 1 . . . A 16 CYS HB3 . 19697 1 125 . 1 1 16 16 CYS CA C 13 55.222 0.000 . 1 . . . A 16 CYS CA . 19697 1 126 . 1 1 16 16 CYS CB C 13 47.318 0.000 . 1 . . . A 16 CYS CB . 19697 1 127 . 1 1 17 17 SER H H 1 8.890 0.005 . 1 . . . A 17 SER H . 19697 1 128 . 1 1 17 17 SER HA H 1 4.697 0.007 . 1 . . . A 17 SER HA . 19697 1 129 . 1 1 17 17 SER HB2 H 1 3.857 0.008 . 2 . . . A 17 SER HB2 . 19697 1 130 . 1 1 17 17 SER HB3 H 1 3.953 0.007 . 2 . . . A 17 SER HB3 . 19697 1 131 . 1 1 17 17 SER CA C 13 56.982 0.000 . 1 . . . A 17 SER CA . 19697 1 132 . 1 1 17 17 SER CB C 13 65.236 0.024 . 1 . . . A 17 SER CB . 19697 1 133 . 1 1 18 18 GLN H H 1 9.032 0.007 . 1 . . . A 18 GLN H . 19697 1 134 . 1 1 18 18 GLN HA H 1 5.615 0.010 . 1 . . . A 18 GLN HA . 19697 1 135 . 1 1 18 18 GLN HB2 H 1 2.401 0.000 . 2 . . . A 18 GLN HB2 . 19697 1 136 . 1 1 18 18 GLN HB3 H 1 1.960 0.006 . 2 . . . A 18 GLN HB3 . 19697 1 137 . 1 1 18 18 GLN HG2 H 1 2.395 0.008 . 2 . . . A 18 GLN HG2 . 19697 1 138 . 1 1 18 18 GLN HG3 H 1 2.314 0.007 . 2 . . . A 18 GLN HG3 . 19697 1 139 . 1 1 18 18 GLN CA C 13 55.183 0.000 . 1 . . . A 18 GLN CA . 19697 1 140 . 1 1 18 18 GLN CB C 13 29.848 0.033 . 1 . . . A 18 GLN CB . 19697 1 141 . 1 1 18 18 GLN CG C 13 33.793 0.004 . 1 . . . A 18 GLN CG . 19697 1 142 . 1 1 19 19 SER H H 1 8.519 0.006 . 1 . . . A 19 SER H . 19697 1 143 . 1 1 19 19 SER HA H 1 4.358 0.007 . 1 . . . A 19 SER HA . 19697 1 144 . 1 1 19 19 SER HB2 H 1 4.136 0.006 . 2 . . . A 19 SER HB2 . 19697 1 145 . 1 1 19 19 SER HB3 H 1 3.998 0.009 . 2 . . . A 19 SER HB3 . 19697 1 146 . 1 1 19 19 SER CA C 13 61.521 0.000 . 1 . . . A 19 SER CA . 19697 1 147 . 1 1 19 19 SER CB C 13 63.399 0.044 . 1 . . . A 19 SER CB . 19697 1 148 . 1 1 20 20 CYS H H 1 7.557 0.008 . 1 . . . A 20 CYS H . 19697 1 149 . 1 1 20 20 CYS HA H 1 4.521 0.010 . 1 . . . A 20 CYS HA . 19697 1 150 . 1 1 20 20 CYS HB2 H 1 2.859 0.011 . 2 . . . A 20 CYS HB2 . 19697 1 151 . 1 1 20 20 CYS HB3 H 1 3.339 0.007 . 2 . . . A 20 CYS HB3 . 19697 1 152 . 1 1 20 20 CYS CA C 13 55.452 0.000 . 1 . . . A 20 CYS CA . 19697 1 153 . 1 1 20 20 CYS CB C 13 39.659 0.031 . 1 . . . A 20 CYS CB . 19697 1 stop_ save_