data_19501 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19501 _Entry.Title ; A novel 4/7-conotoxin LvIA from Conus lividus that selectively blocks 32 vs. 6/323 nicotinic acetylcholine receptors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-16 _Entry.Accession_date 2013-09-16 _Entry.Last_release_date . _Entry.Original_release_date . _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 Christina Schroeder . I. . 19501 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' . 19501 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID conotoxin . 19501 'disulfide rich' . 19501 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19501 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 19501 '1H chemical shifts' 83 19501 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-04-24 2013-09-16 update BMRB 'update entry citation' 19501 1 . . 2014-02-10 2013-09-16 original author 'original release' 19501 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19501 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24398291 _Citation.Full_citation . _Citation.Title 'A novel 4/7-conotoxin LvIA from Conus lividus that selectively blocks 32 vs. 6/323 nicotinic acetylcholine receptors.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FASEB J.' _Citation.Journal_name_full 'FASEB journal : official publication of the Federation of American Societies for Experimental Biology' _Citation.Journal_volume 28 _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 1842 _Citation.Page_last 1853 _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 Sulan Luo . . . 19501 1 2 Dongting Zhangsun . . . 19501 1 3 Christina Schroeder . I. . 19501 1 4 Xiaopeng Zhu . . . 19501 1 5 Yuanyan Hu . . . 19501 1 6 Yong Wu . . . 19501 1 7 Maegan Weltzin . M. . 19501 1 8 Spencer Eberhard . . . 19501 1 9 Quentin Kaas . . . 19501 1 10 David Craik . J. . 19501 1 11 'J. Michael' McIntosh . . . 19501 1 12 Paul Whiteaker . . . 19501 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19501 _Assembly.ID 1 _Assembly.Name 'Novel 4/7-Conotoxin LvIA' _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 'Novel 4/7-Conotoxin LvIA' 1 $entity A . yes native no no . . . 19501 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 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . 19501 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 19501 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19501 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 GCCSHPACNVDHPEIC _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 16 _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 1686.907 _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 2MDQ . "A Novel 4/7-conotoxin Lvia From Conus Lividus That Selectively Blocks 3 2 Vs. 6/3 2 3 Nicotinic Acetylcholine Receptors" . . . . . 100.00 17 100.00 100.00 1.38e-01 . . . . 19501 1 2 no EMBL CCP46959 . "alpha-conotoxin LvIA precursor, partial [Conus lividus]" . . . . . 100.00 37 100.00 100.00 2.51e-02 . . . . 19501 1 3 no GB AAD31913 . "alpha A conotoxin Tx2 precursor [Conus textile]" . . . . . 93.75 66 100.00 100.00 1.11e-01 . . . . 19501 1 4 no SP L8BU87 . "RecName: Full=Alpha-conotoxin LvIA; Short=Alpha-CTxLvIA; Flags: Precursor" . . . . . 100.00 37 100.00 100.00 2.51e-02 . . . . 19501 1 5 no SP Q9XZK7 . "RecName: Full=Alpha-conotoxin-like Tx2; Flags: Precursor" . . . . . 93.75 66 100.00 100.00 1.11e-01 . . . . 19501 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 . GLY . 19501 1 2 . CYS . 19501 1 3 . CYS . 19501 1 4 . SER . 19501 1 5 . HIS . 19501 1 6 . PRO . 19501 1 7 . ALA . 19501 1 8 . CYS . 19501 1 9 . ASN . 19501 1 10 . VAL . 19501 1 11 . ASP . 19501 1 12 . HIS . 19501 1 13 . PRO . 19501 1 14 . GLU . 19501 1 15 . ILE . 19501 1 16 . CYS . 19501 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 . GLY 1 1 19501 1 . CYS 2 2 19501 1 . CYS 3 3 19501 1 . SER 4 4 19501 1 . HIS 5 5 19501 1 . PRO 6 6 19501 1 . ALA 7 7 19501 1 . CYS 8 8 19501 1 . ASN 9 9 19501 1 . VAL 10 10 19501 1 . ASP 11 11 19501 1 . HIS 12 12 19501 1 . PRO 13 13 19501 1 . GLU 14 14 19501 1 . ILE 15 15 19501 1 . CYS 16 16 19501 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 19501 _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 $entity . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19501 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 19501 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19501 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19501 _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 'Novel 4/7-Conotoxin LvIA' 'natural abundance' . . 1 $entity . . 1.5 . . mM . . . . 19501 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19501 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19501 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19501 _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 'Novel 4/7-Conotoxin LvIA' 'natural abundance' . . 1 $entity . . 1.5 . . mM . . . . 19501 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19501 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 19501 _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 pH 4 . pH 19501 1 pressure 1 . atm 19501 1 temperature 297.5 17.5 K 19501 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19501 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . pH 19501 2 temperature 298 . K 19501 2 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19501 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19501 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19501 1 'chemical shift calculation' 19501 1 'peak picking' 19501 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19501 _Software.ID 2 _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' . . 19501 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19501 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19501 _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' . . 19501 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19501 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19501 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19501 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19501 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 19501 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19501 _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 . 600 . . . 19501 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 19501 _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' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19501 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19501 1 3 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19501 1 4 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19501 1 5 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19501 1 6 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19501 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19501 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19501 _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 internal direct . . . . . . . . . . 19501 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19501 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 19501 _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' 1 $sample_1 . 19501 1 5 '2D 1H-1H NOESY' 1 $sample_1 . 19501 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 GLY HA2 H 1 3.879 0.000 . 1 . . . A 1 GLY HA2 . 19501 1 2 . 1 1 1 1 GLY HA3 H 1 3.958 0.000 . 1 . . . A 1 GLY HA3 . 19501 1 3 . 1 1 1 1 GLY CA C 13 43.110 0.069 . 1 . . . A 1 GLY CA . 19501 1 4 . 1 1 2 2 CYS H H 1 8.909 0.000 . 1 . . . A 2 CYS H . 19501 1 5 . 1 1 2 2 CYS HA H 1 4.656 0.000 . 1 . . . A 2 CYS HA . 19501 1 6 . 1 1 2 2 CYS HB2 H 1 3.293 0.000 . 1 . . . A 2 CYS HB2 . 19501 1 7 . 1 1 2 2 CYS HB3 H 1 2.763 0.000 . 1 . . . A 2 CYS HB3 . 19501 1 8 . 1 1 2 2 CYS CA C 13 57.748 0.000 . 1 . . . A 2 CYS CA . 19501 1 9 . 1 1 2 2 CYS CB C 13 41.793 0.009 . 1 . . . A 2 CYS CB . 19501 1 10 . 1 1 3 3 CYS H H 1 8.704 0.000 . 1 . . . A 3 CYS H . 19501 1 11 . 1 1 3 3 CYS HA H 1 4.482 0.000 . 1 . . . A 3 CYS HA . 19501 1 12 . 1 1 3 3 CYS HB2 H 1 3.345 0.000 . 1 . . . A 3 CYS HB2 . 19501 1 13 . 1 1 3 3 CYS HB3 H 1 2.821 0.000 . 1 . . . A 3 CYS HB3 . 19501 1 14 . 1 1 3 3 CYS CA C 13 55.749 0.000 . 1 . . . A 3 CYS CA . 19501 1 15 . 1 1 3 3 CYS CB C 13 36.486 0.000 . 1 . . . A 3 CYS CB . 19501 1 16 . 1 1 4 4 SER H H 1 7.916 0.000 . 1 . . . A 4 SER H . 19501 1 17 . 1 1 4 4 SER HA H 1 4.375 0.000 . 1 . . . A 4 SER HA . 19501 1 18 . 1 1 4 4 SER HB2 H 1 3.830 0.000 . 1 . . . A 4 SER HB2 . 19501 1 19 . 1 1 4 4 SER HB3 H 1 3.830 0.000 . 1 . . . A 4 SER HB3 . 19501 1 20 . 1 1 4 4 SER CA C 13 58.952 0.000 . 1 . . . A 4 SER CA . 19501 1 21 . 1 1 4 4 SER CB C 13 62.726 0.000 . 1 . . . A 4 SER CB . 19501 1 22 . 1 1 5 5 HIS H H 1 8.131 0.000 . 1 . . . A 5 HIS H . 19501 1 23 . 1 1 5 5 HIS HA H 1 5.222 0.000 . 1 . . . A 5 HIS HA . 19501 1 24 . 1 1 5 5 HIS HB2 H 1 3.376 0.000 . 1 . . . A 5 HIS HB2 . 19501 1 25 . 1 1 5 5 HIS HB3 H 1 3.376 0.000 . 1 . . . A 5 HIS HB3 . 19501 1 26 . 1 1 5 5 HIS CA C 13 52.322 0.000 . 1 . . . A 5 HIS CA . 19501 1 27 . 1 1 5 5 HIS CB C 13 29.081 0.000 . 1 . . . A 5 HIS CB . 19501 1 28 . 1 1 6 6 PRO HA H 1 4.295 0.000 . 1 . . . A 6 PRO HA . 19501 1 29 . 1 1 6 6 PRO HB2 H 1 2.422 0.000 . 1 . . . A 6 PRO HB2 . 19501 1 30 . 1 1 6 6 PRO HB3 H 1 2.422 0.000 . 1 . . . A 6 PRO HB3 . 19501 1 31 . 1 1 6 6 PRO HG2 H 1 2.199 0.000 . 1 . . . A 6 PRO HG2 . 19501 1 32 . 1 1 6 6 PRO HG3 H 1 2.026 0.000 . 1 . . . A 6 PRO HG3 . 19501 1 33 . 1 1 6 6 PRO HD2 H 1 4.047 0.000 . 1 . . . A 6 PRO HD2 . 19501 1 34 . 1 1 6 6 PRO HD3 H 1 3.945 0.000 . 1 . . . A 6 PRO HD3 . 19501 1 35 . 1 1 6 6 PRO CA C 13 66.072 0.000 . 1 . . . A 6 PRO CA . 19501 1 36 . 1 1 6 6 PRO CB C 13 32.134 0.000 . 1 . . . A 6 PRO CB . 19501 1 37 . 1 1 6 6 PRO CG C 13 27.289 0.023 . 1 . . . A 6 PRO CG . 19501 1 38 . 1 1 6 6 PRO CD C 13 51.016 0.000 . 1 . . . A 6 PRO CD . 19501 1 39 . 1 1 7 7 ALA H H 1 8.460 0.000 . 1 . . . A 7 ALA H . 19501 1 40 . 1 1 7 7 ALA HA H 1 4.183 0.000 . 1 . . . A 7 ALA HA . 19501 1 41 . 1 1 7 7 ALA HB1 H 1 1.389 0.000 . 1 . . . A 7 ALA HB1 . 19501 1 42 . 1 1 7 7 ALA HB2 H 1 1.389 0.000 . 1 . . . A 7 ALA HB2 . 19501 1 43 . 1 1 7 7 ALA HB3 H 1 1.389 0.000 . 1 . . . A 7 ALA HB3 . 19501 1 44 . 1 1 7 7 ALA CA C 13 54.158 0.000 . 1 . . . A 7 ALA CA . 19501 1 45 . 1 1 7 7 ALA CB C 13 18.250 0.000 . 1 . . . A 7 ALA CB . 19501 1 46 . 1 1 8 8 CYS H H 1 7.571 0.000 . 1 . . . A 8 CYS H . 19501 1 47 . 1 1 8 8 CYS HA H 1 4.600 0.000 . 1 . . . A 8 CYS HA . 19501 1 48 . 1 1 8 8 CYS HB2 H 1 3.293 0.000 . 1 . . . A 8 CYS HB2 . 19501 1 49 . 1 1 8 8 CYS HB3 H 1 3.293 0.000 . 1 . . . A 8 CYS HB3 . 19501 1 50 . 1 1 8 8 CYS CA C 13 55.872 0.000 . 1 . . . A 8 CYS CA . 19501 1 51 . 1 1 8 8 CYS CB C 13 41.086 0.000 . 1 . . . A 8 CYS CB . 19501 1 52 . 1 1 9 9 ASN H H 1 8.578 0.000 . 1 . . . A 9 ASN H . 19501 1 53 . 1 1 9 9 ASN HA H 1 4.605 0.000 . 1 . . . A 9 ASN HA . 19501 1 54 . 1 1 9 9 ASN HB2 H 1 2.991 0.000 . 1 . . . A 9 ASN HB2 . 19501 1 55 . 1 1 9 9 ASN HB3 H 1 2.803 0.000 . 1 . . . A 9 ASN HB3 . 19501 1 56 . 1 1 9 9 ASN CA C 13 53.627 0.000 . 1 . . . A 9 ASN CA . 19501 1 57 . 1 1 9 9 ASN CB C 13 39.242 0.002 . 1 . . . A 9 ASN CB . 19501 1 58 . 1 1 10 10 VAL H H 1 7.945 0.000 . 1 . . . A 10 VAL H . 19501 1 59 . 1 1 10 10 VAL HA H 1 3.905 0.000 . 1 . . . A 10 VAL HA . 19501 1 60 . 1 1 10 10 VAL HB H 1 2.163 0.000 . 1 . . . A 10 VAL HB . 19501 1 61 . 1 1 10 10 VAL HG11 H 1 1.016 0.000 . 1 . . . A 10 VAL HG11 . 19501 1 62 . 1 1 10 10 VAL HG12 H 1 1.016 0.000 . 1 . . . A 10 VAL HG12 . 19501 1 63 . 1 1 10 10 VAL HG13 H 1 1.016 0.000 . 1 . . . A 10 VAL HG13 . 19501 1 64 . 1 1 10 10 VAL HG21 H 1 1.016 0.000 . 1 . . . A 10 VAL HG21 . 19501 1 65 . 1 1 10 10 VAL HG22 H 1 1.016 0.000 . 1 . . . A 10 VAL HG22 . 19501 1 66 . 1 1 10 10 VAL HG23 H 1 1.016 0.000 . 1 . . . A 10 VAL HG23 . 19501 1 67 . 1 1 10 10 VAL CA C 13 64.195 0.000 . 1 . . . A 10 VAL CA . 19501 1 68 . 1 1 10 10 VAL CB C 13 31.926 0.000 . 1 . . . A 10 VAL CB . 19501 1 69 . 1 1 10 10 VAL CG2 C 13 20.910 0.000 . 1 . . . A 10 VAL CG2 . 19501 1 70 . 1 1 11 11 ASP H H 1 7.565 0.000 . 1 . . . A 11 ASP H . 19501 1 71 . 1 1 11 11 ASP HA H 1 4.707 0.000 . 1 . . . A 11 ASP HA . 19501 1 72 . 1 1 11 11 ASP HB2 H 1 2.830 0.000 . 1 . . . A 11 ASP HB2 . 19501 1 73 . 1 1 11 11 ASP HB3 H 1 2.738 0.000 . 1 . . . A 11 ASP HB3 . 19501 1 74 . 1 1 11 11 ASP CA C 13 52.954 0.000 . 1 . . . A 11 ASP CA . 19501 1 75 . 1 1 11 11 ASP CB C 13 38.561 0.012 . 1 . . . A 11 ASP CB . 19501 1 76 . 1 1 12 12 HIS H H 1 7.908 0.000 . 1 . . . A 12 HIS H . 19501 1 77 . 1 1 12 12 HIS HA H 1 5.195 0.000 . 1 . . . A 12 HIS HA . 19501 1 78 . 1 1 12 12 HIS HB2 H 1 3.264 0.000 . 1 . . . A 12 HIS HB2 . 19501 1 79 . 1 1 12 12 HIS HB3 H 1 3.073 0.000 . 1 . . . A 12 HIS HB3 . 19501 1 80 . 1 1 12 12 HIS CA C 13 54.239 0.000 . 1 . . . A 12 HIS CA . 19501 1 81 . 1 1 12 12 HIS CB C 13 28.650 0.000 . 1 . . . A 12 HIS CB . 19501 1 82 . 1 1 13 13 PRO HA H 1 4.513 0.000 . 1 . . . A 13 PRO HA . 19501 1 83 . 1 1 13 13 PRO HB2 H 1 2.004 0.000 . 1 . . . A 13 PRO HB2 . 19501 1 84 . 1 1 13 13 PRO HB3 H 1 2.348 0.000 . 1 . . . A 13 PRO HB3 . 19501 1 85 . 1 1 13 13 PRO HG2 H 1 2.080 0.000 . 1 . . . A 13 PRO HG2 . 19501 1 86 . 1 1 13 13 PRO HG3 H 1 2.080 0.000 . 1 . . . A 13 PRO HG3 . 19501 1 87 . 1 1 13 13 PRO HD2 H 1 3.615 0.000 . 1 . . . A 13 PRO HD2 . 19501 1 88 . 1 1 13 13 PRO HD3 H 1 3.500 0.000 . 1 . . . A 13 PRO HD3 . 19501 1 89 . 1 1 13 13 PRO CA C 13 64.665 0.000 . 1 . . . A 13 PRO CA . 19501 1 90 . 1 1 13 13 PRO CB C 13 31.442 0.092 . 1 . . . A 13 PRO CB . 19501 1 91 . 1 1 13 13 PRO CG C 13 27.294 0.000 . 1 . . . A 13 PRO CG . 19501 1 92 . 1 1 13 13 PRO CD C 13 50.280 0.034 . 1 . . . A 13 PRO CD . 19501 1 93 . 1 1 14 14 GLU H H 1 9.151 0.000 . 1 . . . A 14 GLU H . 19501 1 94 . 1 1 14 14 GLU HA H 1 4.343 0.000 . 1 . . . A 14 GLU HA . 19501 1 95 . 1 1 14 14 GLU HB2 H 1 2.152 0.000 . 1 . . . A 14 GLU HB2 . 19501 1 96 . 1 1 14 14 GLU HB3 H 1 2.080 0.000 . 1 . . . A 14 GLU HB3 . 19501 1 97 . 1 1 14 14 GLU HG2 H 1 2.573 0.000 . 1 . . . A 14 GLU HG2 . 19501 1 98 . 1 1 14 14 GLU HG3 H 1 2.432 0.000 . 1 . . . A 14 GLU HG3 . 19501 1 99 . 1 1 14 14 GLU CA C 13 57.340 0.000 . 1 . . . A 14 GLU CA . 19501 1 100 . 1 1 14 14 GLU CB C 13 27.903 0.011 . 1 . . . A 14 GLU CB . 19501 1 101 . 1 1 14 14 GLU CG C 13 33.816 0.003 . 1 . . . A 14 GLU CG . 19501 1 102 . 1 1 15 15 ILE H H 1 7.596 0.000 . 1 . . . A 15 ILE H . 19501 1 103 . 1 1 15 15 ILE HA H 1 4.301 0.000 . 1 . . . A 15 ILE HA . 19501 1 104 . 1 1 15 15 ILE HB H 1 1.955 0.000 . 1 . . . A 15 ILE HB . 19501 1 105 . 1 1 15 15 ILE HG12 H 1 1.661 0.000 . 1 . . . A 15 ILE HG12 . 19501 1 106 . 1 1 15 15 ILE HG13 H 1 1.192 0.000 . 1 . . . A 15 ILE HG13 . 19501 1 107 . 1 1 15 15 ILE HG21 H 1 0.927 0.000 . 1 . . . A 15 ILE HG21 . 19501 1 108 . 1 1 15 15 ILE HG22 H 1 0.927 0.000 . 1 . . . A 15 ILE HG22 . 19501 1 109 . 1 1 15 15 ILE HG23 H 1 0.927 0.000 . 1 . . . A 15 ILE HG23 . 19501 1 110 . 1 1 15 15 ILE HD11 H 1 0.811 0.000 . 1 . . . A 15 ILE HD11 . 19501 1 111 . 1 1 15 15 ILE HD12 H 1 0.811 0.000 . 1 . . . A 15 ILE HD12 . 19501 1 112 . 1 1 15 15 ILE HD13 H 1 0.811 0.000 . 1 . . . A 15 ILE HD13 . 19501 1 113 . 1 1 15 15 ILE CA C 13 61.870 0.000 . 1 . . . A 15 ILE CA . 19501 1 114 . 1 1 15 15 ILE CB C 13 39.198 0.000 . 1 . . . A 15 ILE CB . 19501 1 115 . 1 1 15 15 ILE CG1 C 13 27.394 0.000 . 1 . . . A 15 ILE CG1 . 19501 1 116 . 1 1 15 15 ILE CG2 C 13 17.667 0.000 . 1 . . . A 15 ILE CG2 . 19501 1 117 . 1 1 15 15 ILE CD1 C 13 12.534 0.000 . 1 . . . A 15 ILE CD1 . 19501 1 118 . 1 1 16 16 CYS H H 1 8.207 0.000 . 1 . . . A 16 CYS H . 19501 1 119 . 1 1 16 16 CYS HA H 1 4.872 0.000 . 1 . . . A 16 CYS HA . 19501 1 120 . 1 1 16 16 CYS HB2 H 1 2.757 0.000 . 1 . . . A 16 CYS HB2 . 19501 1 121 . 1 1 16 16 CYS HB3 H 1 3.300 0.000 . 1 . . . A 16 CYS HB3 . 19501 1 122 . 1 1 16 16 CYS CA C 13 53.566 0.000 . 1 . . . A 16 CYS CA . 19501 1 123 . 1 1 16 16 CYS CB C 13 38.612 0.040 . 1 . . . A 16 CYS CB . 19501 1 stop_ save_