data_19979 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19979 _Entry.Title ; Solution structure of B24G insulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-19 _Entry.Accession_date 2014-05-19 _Entry.Last_release_date 2014-12-22 _Entry.Original_release_date 2014-12-22 _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 'Solution structure of B24G insulin' _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 Yanwu Yang . . . 19979 2 Nalinda Wickramasinghe . P. . 19979 3 Qingxin Hua . . . 19979 4 Michael Weiss . A. . 19979 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' . 19979 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 19979 'insulin structure' . 19979 'insulin mutant' . 19979 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19979 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 261 19979 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 . . 2014-12-22 2014-05-19 original author . 19979 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MPI 'BMRB Entry Tracking System' 19979 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19979 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25092300 _Citation.Full_citation . _Citation.Title 'Protective hinge in insulin opens to enable its receptor engagement' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 111 _Citation.Journal_issue 33 _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 E3395 _Citation.Page_last E3404 _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 John Menting . G. . 19979 1 2 Yanwu Yang . . . 19979 1 3 Shu Chan . Jin . 19979 1 4 Nelson Phillips . B. . 19979 1 5 Brian Smith . J. . 19979 1 6 Jonathan Whittaker . . . 19979 1 7 Nalinda Wickramasinghe . P. . 19979 1 8 Linda Whittaker . J. . 19979 1 9 Vijay Pandyarajan . . . 19979 1 10 Zhu-li Wan . . . 19979 1 11 Satya Yadav . P. . 19979 1 12 Julie Carroll . M. . 19979 1 13 Natalie Strokes . . . 19979 1 14 Charles Roberts . T. Jr. 19979 1 15 Faramarz Ismail-Beigi . . . 19979 1 16 Wieslawa Milewski . . . 19979 1 17 Donald Steiner . F. . 19979 1 18 Virander Chauhan . S. . 19979 1 19 Colin Ward . W. . 19979 1 20 Michael Weiss . A. . 19979 1 21 Michael Lawrence . C. . 19979 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19979 _Assembly.ID 1 _Assembly.Name 'B24G insulin' _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 'B24G insulin' 1 $entity A . yes native no no . . . 19979 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 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . 19979 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 19979 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 19979 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19979 _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 ; GIVEQCCTSICSLYQLENYC NFVNQHLCGSDLVEALYLVC GERGGFYTKPT ; _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 51 _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 5686.482 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 19979 1 2 . ILE . 19979 1 3 . VAL . 19979 1 4 . GLU . 19979 1 5 . GLN . 19979 1 6 . CYS . 19979 1 7 . CYS . 19979 1 8 . THR . 19979 1 9 . SER . 19979 1 10 . ILE . 19979 1 11 . CYS . 19979 1 12 . SER . 19979 1 13 . LEU . 19979 1 14 . TYR . 19979 1 15 . GLN . 19979 1 16 . LEU . 19979 1 17 . GLU . 19979 1 18 . ASN . 19979 1 19 . TYR . 19979 1 20 . CYS . 19979 1 21 . ASN . 19979 1 22 . PHE . 19979 1 23 . VAL . 19979 1 24 . ASN . 19979 1 25 . GLN . 19979 1 26 . HIS . 19979 1 27 . LEU . 19979 1 28 . CYS . 19979 1 29 . GLY . 19979 1 30 . SER . 19979 1 31 . ASP . 19979 1 32 . LEU . 19979 1 33 . VAL . 19979 1 34 . GLU . 19979 1 35 . ALA . 19979 1 36 . LEU . 19979 1 37 . TYR . 19979 1 38 . LEU . 19979 1 39 . VAL . 19979 1 40 . CYS . 19979 1 41 . GLY . 19979 1 42 . GLU . 19979 1 43 . ARG . 19979 1 44 . GLY . 19979 1 45 . GLY . 19979 1 46 . PHE . 19979 1 47 . TYR . 19979 1 48 . THR . 19979 1 49 . LYS . 19979 1 50 . PRO . 19979 1 51 . THR . 19979 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 19979 1 . ILE 2 2 19979 1 . VAL 3 3 19979 1 . GLU 4 4 19979 1 . GLN 5 5 19979 1 . CYS 6 6 19979 1 . CYS 7 7 19979 1 . THR 8 8 19979 1 . SER 9 9 19979 1 . ILE 10 10 19979 1 . CYS 11 11 19979 1 . SER 12 12 19979 1 . LEU 13 13 19979 1 . TYR 14 14 19979 1 . GLN 15 15 19979 1 . LEU 16 16 19979 1 . GLU 17 17 19979 1 . ASN 18 18 19979 1 . TYR 19 19 19979 1 . CYS 20 20 19979 1 . ASN 21 21 19979 1 . PHE 22 22 19979 1 . VAL 23 23 19979 1 . ASN 24 24 19979 1 . GLN 25 25 19979 1 . HIS 26 26 19979 1 . LEU 27 27 19979 1 . CYS 28 28 19979 1 . GLY 29 29 19979 1 . SER 30 30 19979 1 . ASP 31 31 19979 1 . LEU 32 32 19979 1 . VAL 33 33 19979 1 . GLU 34 34 19979 1 . ALA 35 35 19979 1 . LEU 36 36 19979 1 . TYR 37 37 19979 1 . LEU 38 38 19979 1 . VAL 39 39 19979 1 . CYS 40 40 19979 1 . GLY 41 41 19979 1 . GLU 42 42 19979 1 . ARG 43 43 19979 1 . GLY 44 44 19979 1 . GLY 45 45 19979 1 . PHE 46 46 19979 1 . TYR 47 47 19979 1 . THR 48 48 19979 1 . LYS 49 49 19979 1 . PRO 50 50 19979 1 . THR 51 51 19979 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 19979 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19979 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 19979 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19979 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19979 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '32 degree, PH 8.0' _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 entity 'natural abundance' . . 1 $entity . . 0.3 . . mM . . . . 19979 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19979 _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 entity 'natural abundance' . . 1 $entity . . 0.3 . . mM . . . . 19979 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 19979 _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 temperature 273 . K 19979 1 pH 8 . pH 19979 1 pressure 1 . atm 19979 1 'ionic strength' 0.5 . mM 19979 1 stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 19979 _Software.ID 1 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19979 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19979 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 19979 _Software.ID 2 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 19979 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19979 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 19979 _Software.ID 3 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19979 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19979 3 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 19979 _Software.ID 4 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19979 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19979 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 19979 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19979 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19979 _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 . 700 . . . 19979 1 2 spectrometer_2 Bruker Avance . 700 . . . 19979 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 19979 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19979 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19979 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19979 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19979 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19979 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19979 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 19979 _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 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19979 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 19979 _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 TOCSY' . . . 19979 1 5 '2D 1H-1H NOESY' . . . 19979 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 $X-PLOR . . 19979 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 2 2 ILE HA H 1 3.90 . . . . . . . 2 ILE HA . 19979 1 2 . 1 1 2 2 ILE HB H 1 1.34 . . . . . . . 2 ILE HB . 19979 1 3 . 1 1 2 2 ILE HG12 H 1 1.21 . . . . . . . 2 ILE HG12 . 19979 1 4 . 1 1 2 2 ILE HG13 H 1 0.99 . . . . . . . 2 ILE HG13 . 19979 1 5 . 1 1 2 2 ILE HG21 H 1 0.78 . . . . . . . 2 ILE HG2 . 19979 1 6 . 1 1 2 2 ILE HG22 H 1 0.78 . . . . . . . 2 ILE HG2 . 19979 1 7 . 1 1 2 2 ILE HG23 H 1 0.78 . . . . . . . 2 ILE HG2 . 19979 1 8 . 1 1 2 2 ILE HD11 H 1 0.69 . . . . . . . 2 ILE HD1 . 19979 1 9 . 1 1 2 2 ILE HD12 H 1 0.69 . . . . . . . 2 ILE HD1 . 19979 1 10 . 1 1 2 2 ILE HD13 H 1 0.69 . . . . . . . 2 ILE HD1 . 19979 1 11 . 1 1 3 3 VAL H H 1 8.12 . . . . . . . 3 VAL HN . 19979 1 12 . 1 1 3 3 VAL HA H 1 3.68 . . . . . . . 3 VAL HA . 19979 1 13 . 1 1 3 3 VAL HB H 1 1.98 . . . . . . . 3 VAL HB . 19979 1 14 . 1 1 3 3 VAL HG11 H 1 0.83 . . . . . . . 3 VAL HG1 . 19979 1 15 . 1 1 3 3 VAL HG12 H 1 0.83 . . . . . . . 3 VAL HG1 . 19979 1 16 . 1 1 3 3 VAL HG13 H 1 0.83 . . . . . . . 3 VAL HG1 . 19979 1 17 . 1 1 3 3 VAL HG21 H 1 0.93 . . . . . . . 3 VAL HG2 . 19979 1 18 . 1 1 3 3 VAL HG22 H 1 0.93 . . . . . . . 3 VAL HG2 . 19979 1 19 . 1 1 3 3 VAL HG23 H 1 0.93 . . . . . . . 3 VAL HG2 . 19979 1 20 . 1 1 4 4 GLU HA H 1 4.16 . . . . . . . 4 GLU HA . 19979 1 21 . 1 1 4 4 GLU HB2 H 1 2.13 . . . . . . . 4 GLU HB2 . 19979 1 22 . 1 1 4 4 GLU HG2 H 1 2.44 . . . . . . . 4 GLU HG2 . 19979 1 23 . 1 1 4 4 GLU HG3 H 1 2.26 . . . . . . . 4 GLU HG3 . 19979 1 24 . 1 1 5 5 GLN HA H 1 4.12 . . . . . . . 5 GLN HA . 19979 1 25 . 1 1 5 5 GLN HB2 H 1 2.13 . . . . . . . 5 GLN HB . 19979 1 26 . 1 1 5 5 GLN HB3 H 1 2.13 . . . . . . . 5 GLN HB . 19979 1 27 . 1 1 5 5 GLN HG2 H 1 2.48 . . . . . . . 5 GLN HG2 . 19979 1 28 . 1 1 6 6 CYS HA H 1 5.07 . . . . . . . 6 CYS HA . 19979 1 29 . 1 1 6 6 CYS HB2 H 1 3.41 . . . . . . . 6 CYS HB2 . 19979 1 30 . 1 1 6 6 CYS HB3 H 1 2.90 . . . . . . . 6 CYS HB3 . 19979 1 31 . 1 1 7 7 CYS HA H 1 4.89 . . . . . . . 7 CYS HA . 19979 1 32 . 1 1 7 7 CYS HB2 H 1 3.30 . . . . . . . 7 CYS HB2 . 19979 1 33 . 1 1 7 7 CYS HB3 H 1 3.78 . . . . . . . 7 CYS HB2 . 19979 1 34 . 1 1 8 8 THR HA H 1 4.15 . . . . . . . 8 THR HA . 19979 1 35 . 1 1 8 8 THR HB H 1 4.42 . . . . . . . 8 THR HB . 19979 1 36 . 1 1 8 8 THR HG21 H 1 1.26 . . . . . . . 8 THR HG2 . 19979 1 37 . 1 1 8 8 THR HG22 H 1 1.26 . . . . . . . 8 THR HG2 . 19979 1 38 . 1 1 8 8 THR HG23 H 1 1.26 . . . . . . . 8 THR HG2 . 19979 1 39 . 1 1 9 9 SER HA H 1 4.69 . . . . . . . 9 SER HA . 19979 1 40 . 1 1 9 9 SER HB2 H 1 3.85 . . . . . . . 9 SER HB2 . 19979 1 41 . 1 1 9 9 SER HB3 H 1 3.97 . . . . . . . 9 SER HB3 . 19979 1 42 . 1 1 10 10 ILE HA H 1 4.27 . . . . . . . 10 ILE HA . 19979 1 43 . 1 1 10 10 ILE HB H 1 1.61 . . . . . . . 10 ILE HB . 19979 1 44 . 1 1 10 10 ILE HG12 H 1 1.61 . . . . . . . 10 ILE HG12 . 19979 1 45 . 1 1 10 10 ILE HG13 H 1 1.13 . . . . . . . 10 ILE HG13 . 19979 1 46 . 1 1 10 10 ILE HG21 H 1 0.71 . . . . . . . 10 ILE HG2 . 19979 1 47 . 1 1 10 10 ILE HG22 H 1 0.71 . . . . . . . 10 ILE HG2 . 19979 1 48 . 1 1 10 10 ILE HG23 H 1 0.71 . . . . . . . 10 ILE HG2 . 19979 1 49 . 1 1 10 10 ILE HD11 H 1 0.55 . . . . . . . 10 ILE HD1 . 19979 1 50 . 1 1 10 10 ILE HD12 H 1 0.55 . . . . . . . 10 ILE HD1 . 19979 1 51 . 1 1 10 10 ILE HD13 H 1 0.55 . . . . . . . 10 ILE HD1 . 19979 1 52 . 1 1 11 11 CYS HA H 1 4.88 . . . . . . . 11 CYS HA . 19979 1 53 . 1 1 11 11 CYS HB2 H 1 3.32 . . . . . . . 11 CYS HB2 . 19979 1 54 . 1 1 11 11 CYS HB3 H 1 2.76 . . . . . . . 11 CYS HB2 . 19979 1 55 . 1 1 12 12 SER HA H 1 4.62 . . . . . . . 12 SER HA . 19979 1 56 . 1 1 12 12 SER HB2 H 1 4.00 . . . . . . . 12 SER HB2 . 19979 1 57 . 1 1 12 12 SER HB3 H 1 4.13 . . . . . . . 12 SER HB3 . 19979 1 58 . 1 1 13 13 LEU HA H 1 3.94 . . . . . . . 13 LEU HA . 19979 1 59 . 1 1 13 13 LEU HB2 H 1 1.50 . . . . . . . 13 LEU HB2 . 19979 1 60 . 1 1 13 13 LEU HG H 1 1.58 . . . . . . . 13 LEU HG . 19979 1 61 . 1 1 13 13 LEU HD11 H 1 0.89 . . . . . . . 13 LEU HD1 . 19979 1 62 . 1 1 13 13 LEU HD12 H 1 0.89 . . . . . . . 13 LEU HD1 . 19979 1 63 . 1 1 13 13 LEU HD13 H 1 0.89 . . . . . . . 13 LEU HD1 . 19979 1 64 . 1 1 13 13 LEU HD21 H 1 0.81 . . . . . . . 13 LEU HD2 . 19979 1 65 . 1 1 13 13 LEU HD22 H 1 0.81 . . . . . . . 13 LEU HD2 . 19979 1 66 . 1 1 13 13 LEU HD23 H 1 0.81 . . . . . . . 13 LEU HD2 . 19979 1 67 . 1 1 14 14 TYR H H 1 7.64 . . . . . . . 14 TYR HN . 19979 1 68 . 1 1 14 14 TYR HA H 1 4.38 . . . . . . . 14 TYR HA . 19979 1 69 . 1 1 14 14 TYR HB2 H 1 3.02 . . . . . . . 14 TYR HB2 . 19979 1 70 . 1 1 14 14 TYR HD1 H 1 7.14 . . . . . . . 14 TYR HD1 . 19979 1 71 . 1 1 14 14 TYR HE1 H 1 6.90 . . . . . . . 14 TYR HE1 . 19979 1 72 . 1 1 15 15 GLN H H 1 7.53 . . . . . . . 15 GLN HN . 19979 1 73 . 1 1 15 15 GLN HA H 1 4.01 . . . . . . . 15 GLN HA . 19979 1 74 . 1 1 15 15 GLN HB2 H 1 2.32 . . . . . . . 15 GLN HB2 . 19979 1 75 . 1 1 15 15 GLN HB3 H 1 2.21 . . . . . . . 15 GLN HB3 . 19979 1 76 . 1 1 15 15 GLN HG2 H 1 2.40 . . . . . . . 15 GLN HG2 . 19979 1 77 . 1 1 16 16 LEU H H 1 7.91 . . . . . . . 16 LEU HN . 19979 1 78 . 1 1 17 17 GLU H H 1 8.11 . . . . . . . 17 GLU HN . 19979 1 79 . 1 1 17 17 GLU HA H 1 4.11 . . . . . . . 17 GLU HA . 19979 1 80 . 1 1 17 17 GLU HB2 H 1 1.98 . . . . . . . 17 GLU HB2 . 19979 1 81 . 1 1 17 17 GLU HB3 H 1 2.07 . . . . . . . 17 GLU HB3 . 19979 1 82 . 1 1 17 17 GLU HG2 H 1 2.19 . . . . . . . 17 GLU HG2 . 19979 1 83 . 1 1 17 17 GLU HG3 H 1 2.39 . . . . . . . 17 GLU HG3 . 19979 1 84 . 1 1 18 18 ASN H H 1 7.44 . . . . . . . 18 ASN HN . 19979 1 85 . 1 1 18 18 ASN HA H 1 4.50 . . . . . . . 18 ASN HA . 19979 1 86 . 1 1 18 18 ASN HB2 H 1 2.57 . . . . . . . 18 ASN HB2 . 19979 1 87 . 1 1 19 19 TYR H H 1 7.97 . . . . . . . 19 TYR HN . 19979 1 88 . 1 1 19 19 TYR HA H 1 4.55 . . . . . . . 19 TYR HA . 19979 1 89 . 1 1 19 19 TYR HB2 H 1 3.36 . . . . . . . 19 TYR HB2 . 19979 1 90 . 1 1 19 19 TYR HB3 H 1 3.00 . . . . . . . 19 TYR HB3 . 19979 1 91 . 1 1 19 19 TYR HD1 H 1 7.29 . . . . . . . 19 TYR HD1 . 19979 1 92 . 1 1 19 19 TYR HE1 H 1 6.82 . . . . . . . 19 TYR HE1 . 19979 1 93 . 1 1 20 20 CYS H H 1 7.50 . . . . . . . 20 CYS HN . 19979 1 94 . 1 1 20 20 CYS HA H 1 4.85 . . . . . . . 20 CYS HA . 19979 1 95 . 1 1 20 20 CYS HB2 H 1 3.22 . . . . . . . 20 CYS HB2 . 19979 1 96 . 1 1 20 20 CYS HB3 H 1 2.90 . . . . . . . 20 CYS HB3 . 19979 1 97 . 1 1 21 21 ASN H H 1 8.04 . . . . . . . 21 ASN HN . 19979 1 98 . 1 1 21 21 ASN HA H 1 4.51 . . . . . . . 21 ASN HA . 19979 1 99 . 1 1 21 21 ASN HB2 H 1 2.79 . . . . . . . 21 ASN HB2 . 19979 1 100 . 1 1 21 21 ASN HB3 H 1 2.63 . . . . . . . 21 ASN HB3 . 19979 1 101 . 1 1 22 22 PHE HA H 1 3.89 . . . . . . B 22 PHE HA . 19979 1 102 . 1 1 22 22 PHE HB2 H 1 3.07 . . . . . . B 22 PHE HB2 . 19979 1 103 . 1 1 22 22 PHE HB3 H 1 3.07 . . . . . . B 22 PHE HB3 . 19979 1 104 . 1 1 23 23 VAL HA H 1 4.19 . . . . . . B 23 VAL HA . 19979 1 105 . 1 1 23 23 VAL HB H 1 2.00 . . . . . . B 23 VAL HB . 19979 1 106 . 1 1 23 23 VAL HG11 H 1 0.85 . . . . . . B 23 VAL HG11 . 19979 1 107 . 1 1 23 23 VAL HG12 H 1 0.85 . . . . . . B 23 VAL HG12 . 19979 1 108 . 1 1 23 23 VAL HG13 H 1 0.85 . . . . . . B 23 VAL HG13 . 19979 1 109 . 1 1 24 24 ASN HA H 1 4.59 . . . . . . B 24 ASN HA . 19979 1 110 . 1 1 24 24 ASN HB2 H 1 2.79 . . . . . . B 24 ASN HB2 . 19979 1 111 . 1 1 24 24 ASN HB3 H 1 2.88 . . . . . . B 24 ASN HB3 . 19979 1 112 . 1 1 25 25 GLN HA H 1 4.50 . . . . . . B 25 GLN HA . 19979 1 113 . 1 1 25 25 GLN HB2 H 1 2.00 . . . . . . B 25 GLN HB2 . 19979 1 114 . 1 1 25 25 GLN HB3 H 1 1.98 . . . . . . B 25 GLN HB3 . 19979 1 115 . 1 1 25 25 GLN HG2 H 1 2.21 . . . . . . B 25 GLN HG2 . 19979 1 116 . 1 1 25 25 GLN HG3 H 1 2.25 . . . . . . B 25 GLN HG3 . 19979 1 117 . 1 1 26 26 HIS HA H 1 4.42 . . . . . . B 26 HIS HA . 19979 1 118 . 1 1 26 26 HIS HB2 H 1 3.43 . . . . . . B 26 HIS HB2 . 19979 1 119 . 1 1 26 26 HIS HB3 H 1 3.11 . . . . . . B 26 HIS HB3 . 19979 1 120 . 1 1 26 26 HIS HD2 H 1 6.92 . . . . . . B 26 HIS HD2 . 19979 1 121 . 1 1 26 26 HIS HE1 H 1 7.78 . . . . . . B 26 HIS HE1 . 19979 1 122 . 1 1 27 27 LEU H H 1 8.83 . . . . . . B 27 LEU H . 19979 1 123 . 1 1 27 27 LEU HA H 1 4.59 . . . . . . B 27 LEU HA . 19979 1 124 . 1 1 27 27 LEU HB2 H 1 1.78 . . . . . . B 27 LEU HB2 . 19979 1 125 . 1 1 27 27 LEU HB3 H 1 1.66 . . . . . . B 27 LEU HB3 . 19979 1 126 . 1 1 27 27 LEU HG H 1 1.64 . . . . . . B 27 LEU HG . 19979 1 127 . 1 1 27 27 LEU HD11 H 1 0.91 . . . . . . B 27 LEU HD11 . 19979 1 128 . 1 1 27 27 LEU HD12 H 1 0.91 . . . . . . B 27 LEU HD12 . 19979 1 129 . 1 1 27 27 LEU HD13 H 1 0.91 . . . . . . B 27 LEU HD13 . 19979 1 130 . 1 1 27 27 LEU HD21 H 1 0.81 . . . . . . B 27 LEU HD21 . 19979 1 131 . 1 1 27 27 LEU HD22 H 1 0.81 . . . . . . B 27 LEU HD22 . 19979 1 132 . 1 1 27 27 LEU HD23 H 1 0.81 . . . . . . B 27 LEU HD23 . 19979 1 133 . 1 1 28 28 CYS H H 1 8.72 . . . . . . B 28 CYS H . 19979 1 134 . 1 1 28 28 CYS HA H 1 4.95 . . . . . . B 28 CYS HA . 19979 1 135 . 1 1 28 28 CYS HB2 H 1 3.24 . . . . . . B 28 CYS HB2 . 19979 1 136 . 1 1 28 28 CYS HB3 H 1 2.01 . . . . . . B 28 CYS HB3 . 19979 1 137 . 1 1 30 30 SER HA H 1 4.18 . . . . . . B 30 SER HA . 19979 1 138 . 1 1 30 30 SER HB2 H 1 3.98 . . . . . . B 30 SER HB2 . 19979 1 139 . 1 1 30 30 SER HB3 H 1 4.07 . . . . . . B 30 SER HB3 . 19979 1 140 . 1 1 31 31 ASP H H 1 8.07 . . . . . . B 31 ASP H . 19979 1 141 . 1 1 31 31 ASP HA H 1 4.46 . . . . . . B 31 ASP HA . 19979 1 142 . 1 1 31 31 ASP HB2 H 1 2.98 . . . . . . B 31 ASP HB2 . 19979 1 143 . 1 1 31 31 ASP HB3 H 1 2.69 . . . . . . B 31 ASP HB3 . 19979 1 144 . 1 1 32 32 LEU HA H 1 4.02 . . . . . . B 32 LEU HA . 19979 1 145 . 1 1 32 32 LEU HB2 H 1 1.86 . . . . . . B 32 LEU HB2 . 19979 1 146 . 1 1 32 32 LEU HB3 H 1 1.30 . . . . . . B 32 LEU HB3 . 19979 1 147 . 1 1 32 32 LEU HG H 1 1.45 . . . . . . B 32 LEU HG . 19979 1 148 . 1 1 32 32 LEU HD21 H 1 0.79 . . . . . . B 32 LEU HD21 . 19979 1 149 . 1 1 32 32 LEU HD22 H 1 0.79 . . . . . . B 32 LEU HD22 . 19979 1 150 . 1 1 32 32 LEU HD23 H 1 0.79 . . . . . . B 32 LEU HD23 . 19979 1 151 . 1 1 33 33 VAL H H 1 7.14 . . . . . . B 33 VAL H . 19979 1 152 . 1 1 33 33 VAL HA H 1 3.42 . . . . . . B 33 VAL HA . 19979 1 153 . 1 1 33 33 VAL HB H 1 2.15 . . . . . . B 33 VAL HB . 19979 1 154 . 1 1 33 33 VAL HG11 H 1 0.97 . . . . . . B 33 VAL HG11 . 19979 1 155 . 1 1 33 33 VAL HG12 H 1 0.97 . . . . . . B 33 VAL HG12 . 19979 1 156 . 1 1 33 33 VAL HG13 H 1 0.97 . . . . . . B 33 VAL HG13 . 19979 1 157 . 1 1 33 33 VAL HG21 H 1 0.92 . . . . . . B 33 VAL HG21 . 19979 1 158 . 1 1 33 33 VAL HG22 H 1 0.92 . . . . . . B 33 VAL HG22 . 19979 1 159 . 1 1 33 33 VAL HG23 H 1 0.92 . . . . . . B 33 VAL HG23 . 19979 1 160 . 1 1 34 34 GLU H H 1 7.99 . . . . . . B 34 GLU H . 19979 1 161 . 1 1 34 34 GLU HA H 1 4.09 . . . . . . B 34 GLU HA . 19979 1 162 . 1 1 34 34 GLU HB2 H 1 2.12 . . . . . . B 34 GLU HB2 . 19979 1 163 . 1 1 34 34 GLU HB3 H 1 2.12 . . . . . . B 34 GLU HB3 . 19979 1 164 . 1 1 34 34 GLU HG2 H 1 2.46 . . . . . . B 34 GLU HG2 . 19979 1 165 . 1 1 34 34 GLU HG3 H 1 2.33 . . . . . . B 34 GLU HG3 . 19979 1 166 . 1 1 35 35 ALA H H 1 7.75 . . . . . . B 35 ALA H . 19979 1 167 . 1 1 35 35 ALA HA H 1 4.13 . . . . . . B 35 ALA HA . 19979 1 168 . 1 1 35 35 ALA HB1 H 1 1.44 . . . . . . B 35 ALA HB1 . 19979 1 169 . 1 1 35 35 ALA HB2 H 1 1.44 . . . . . . B 35 ALA HB2 . 19979 1 170 . 1 1 35 35 ALA HB3 H 1 1.44 . . . . . . B 35 ALA HB3 . 19979 1 171 . 1 1 36 36 LEU H H 1 8.04 . . . . . . B 36 LEU H . 19979 1 172 . 1 1 36 36 LEU HA H 1 3.99 . . . . . . B 36 LEU HA . 19979 1 173 . 1 1 36 36 LEU HB2 H 1 1.68 . . . . . . B 36 LEU HB2 . 19979 1 174 . 1 1 36 36 LEU HB3 H 1 1.28 . . . . . . B 36 LEU HB3 . 19979 1 175 . 1 1 36 36 LEU HG H 1 1.65 . . . . . . B 36 LEU HG . 19979 1 176 . 1 1 36 36 LEU HD11 H 1 0.77 . . . . . . B 36 LEU HD11 . 19979 1 177 . 1 1 36 36 LEU HD12 H 1 0.77 . . . . . . B 36 LEU HD12 . 19979 1 178 . 1 1 36 36 LEU HD13 H 1 0.77 . . . . . . B 36 LEU HD13 . 19979 1 179 . 1 1 36 36 LEU HD21 H 1 0.68 . . . . . . B 36 LEU HD21 . 19979 1 180 . 1 1 36 36 LEU HD22 H 1 0.68 . . . . . . B 36 LEU HD22 . 19979 1 181 . 1 1 36 36 LEU HD23 H 1 0.68 . . . . . . B 36 LEU HD23 . 19979 1 182 . 1 1 37 37 TYR H H 1 8.04 . . . . . . B 37 TYR H . 19979 1 183 . 1 1 37 37 TYR HA H 1 4.31 . . . . . . B 37 TYR HA . 19979 1 184 . 1 1 37 37 TYR HB2 H 1 3.16 . . . . . . B 37 TYR HB2 . 19979 1 185 . 1 1 37 37 TYR HB3 H 1 3.16 . . . . . . B 37 TYR HB3 . 19979 1 186 . 1 1 37 37 TYR HD2 H 1 7.16 . . . . . . B 37 TYR HD2 . 19979 1 187 . 1 1 37 37 TYR HE2 H 1 6.82 . . . . . . B 37 TYR HE2 . 19979 1 188 . 1 1 38 38 LEU H H 1 7.72 . . . . . . B 38 LEU H . 19979 1 189 . 1 1 38 38 LEU HA H 1 4.11 . . . . . . B 38 LEU HA . 19979 1 190 . 1 1 38 38 LEU HB2 H 1 1.97 . . . . . . B 38 LEU HB2 . 19979 1 191 . 1 1 38 38 LEU HB3 H 1 1.78 . . . . . . B 38 LEU HB3 . 19979 1 192 . 1 1 38 38 LEU HG H 1 1.82 . . . . . . B 38 LEU HG . 19979 1 193 . 1 1 38 38 LEU HD11 H 1 0.95 . . . . . . B 38 LEU HD11 . 19979 1 194 . 1 1 38 38 LEU HD12 H 1 0.95 . . . . . . B 38 LEU HD12 . 19979 1 195 . 1 1 38 38 LEU HD13 H 1 0.95 . . . . . . B 38 LEU HD13 . 19979 1 196 . 1 1 39 39 VAL H H 1 8.27 . . . . . . B 39 VAL H . 19979 1 197 . 1 1 39 39 VAL HA H 1 3.87 . . . . . . B 39 VAL HA . 19979 1 198 . 1 1 39 39 VAL HB H 1 2.07 . . . . . . B 39 VAL HB . 19979 1 199 . 1 1 39 39 VAL HG11 H 1 0.92 . . . . . . B 39 VAL HG11 . 19979 1 200 . 1 1 39 39 VAL HG12 H 1 0.92 . . . . . . B 39 VAL HG12 . 19979 1 201 . 1 1 39 39 VAL HG13 H 1 0.92 . . . . . . B 39 VAL HG13 . 19979 1 202 . 1 1 39 39 VAL HG21 H 1 1.03 . . . . . . B 39 VAL HG21 . 19979 1 203 . 1 1 39 39 VAL HG22 H 1 1.03 . . . . . . B 39 VAL HG22 . 19979 1 204 . 1 1 39 39 VAL HG23 H 1 1.03 . . . . . . B 39 VAL HG23 . 19979 1 205 . 1 1 40 40 CYS H H 1 8.74 . . . . . . B 40 CYS H . 19979 1 206 . 1 1 40 40 CYS HA H 1 4.77 . . . . . . B 40 CYS HA . 19979 1 207 . 1 1 40 40 CYS HB2 H 1 3.20 . . . . . . B 40 CYS HB2 . 19979 1 208 . 1 1 40 40 CYS HB3 H 1 2.89 . . . . . . B 40 CYS HB3 . 19979 1 209 . 1 1 41 41 GLY H H 1 7.84 . . . . . . B 41 GLY H . 19979 1 210 . 1 1 41 41 GLY HA2 H 1 4.01 . . . . . . B 41 GLY HA2 . 19979 1 211 . 1 1 41 41 GLY HA3 H 1 3.86 . . . . . . B 41 GLY HA3 . 19979 1 212 . 1 1 42 42 GLU HA H 1 4.22 . . . . . . B 42 GLU HA . 19979 1 213 . 1 1 42 42 GLU HB2 H 1 2.05 . . . . . . B 42 GLU HB2 . 19979 1 214 . 1 1 42 42 GLU HB3 H 1 2.15 . . . . . . B 42 GLU HB3 . 19979 1 215 . 1 1 42 42 GLU HG2 H 1 2.34 . . . . . . B 42 GLU HG2 . 19979 1 216 . 1 1 42 42 GLU HG3 H 1 2.30 . . . . . . B 42 GLU HG3 . 19979 1 217 . 1 1 43 43 ARG H H 1 8.09 . . . . . . B 43 ARG H . 19979 1 218 . 1 1 43 43 ARG HA H 1 4.34 . . . . . . B 43 ARG HA . 19979 1 219 . 1 1 43 43 ARG HB2 H 1 2.02 . . . . . . B 43 ARG HB2 . 19979 1 220 . 1 1 43 43 ARG HB3 H 1 1.91 . . . . . . B 43 ARG HB3 . 19979 1 221 . 1 1 43 43 ARG HG2 H 1 1.77 . . . . . . B 43 ARG HG2 . 19979 1 222 . 1 1 43 43 ARG HG3 H 1 1.72 . . . . . . B 43 ARG HG3 . 19979 1 223 . 1 1 43 43 ARG HD2 H 1 3.25 . . . . . . B 43 ARG HD2 . 19979 1 224 . 1 1 46 46 PHE H H 1 8.52 . . . . . . B 46 PHE H . 19979 1 225 . 1 1 46 46 PHE HA H 1 4.63 . . . . . . B 46 PHE HA . 19979 1 226 . 1 1 46 46 PHE HB2 H 1 3.03 . . . . . . B 46 PHE HB2 . 19979 1 227 . 1 1 46 46 PHE HB3 H 1 3.03 . . . . . . B 46 PHE HB3 . 19979 1 228 . 1 1 46 46 PHE HD2 H 1 7.15 . . . . . . B 46 PHE HD2 . 19979 1 229 . 1 1 46 46 PHE HE2 H 1 7.31 . . . . . . B 46 PHE HE2 . 19979 1 230 . 1 1 47 47 TYR HA H 1 4.59 . . . . . . B 47 TYR HA . 19979 1 231 . 1 1 47 47 TYR HB2 H 1 2.95 . . . . . . B 47 TYR HB2 . 19979 1 232 . 1 1 47 47 TYR HB3 H 1 2.84 . . . . . . B 47 TYR HB3 . 19979 1 233 . 1 1 47 47 TYR HD1 H 1 7.00 . . . . . . B 47 TYR HD1 . 19979 1 234 . 1 1 47 47 TYR HE1 H 1 6.79 . . . . . . B 47 TYR HE1 . 19979 1 235 . 1 1 48 48 THR HA H 1 4.29 . . . . . . B 48 THR HA . 19979 1 236 . 1 1 48 48 THR HB H 1 4.10 . . . . . . B 48 THR HB . 19979 1 237 . 1 1 48 48 THR HG21 H 1 1.15 . . . . . . B 48 THR HG21 . 19979 1 238 . 1 1 48 48 THR HG22 H 1 1.15 . . . . . . B 48 THR HG22 . 19979 1 239 . 1 1 48 48 THR HG23 H 1 1.15 . . . . . . B 48 THR HG23 . 19979 1 240 . 1 1 49 49 LYS HA H 1 4.49 . . . . . . B 49 LYS HA . 19979 1 241 . 1 1 49 49 LYS HB2 H 1 1.82 . . . . . . B 49 LYS HB2 . 19979 1 242 . 1 1 49 49 LYS HB3 H 1 1.73 . . . . . . B 49 LYS HB3 . 19979 1 243 . 1 1 49 49 LYS HG2 H 1 1.46 . . . . . . B 49 LYS HG2 . 19979 1 244 . 1 1 49 49 LYS HG3 H 1 1.46 . . . . . . B 49 LYS HG3 . 19979 1 245 . 1 1 49 49 LYS HD2 H 1 1.70 . . . . . . B 49 LYS HD2 . 19979 1 246 . 1 1 49 49 LYS HD3 H 1 1.70 . . . . . . B 49 LYS HD3 . 19979 1 247 . 1 1 49 49 LYS HE2 H 1 2.99 . . . . . . B 49 LYS HE2 . 19979 1 248 . 1 1 49 49 LYS HE3 H 1 2.99 . . . . . . B 49 LYS HE3 . 19979 1 249 . 1 1 50 50 PRO HA H 1 4.49 . . . . . . B 50 PRO HA . 19979 1 250 . 1 1 50 50 PRO HB2 H 1 2.39 . . . . . . B 50 PRO HB2 . 19979 1 251 . 1 1 50 50 PRO HB3 H 1 2.07 . . . . . . B 50 PRO HB3 . 19979 1 252 . 1 1 50 50 PRO HG2 H 1 2.00 . . . . . . B 50 PRO HG2 . 19979 1 253 . 1 1 50 50 PRO HG3 H 1 2.00 . . . . . . B 50 PRO HG3 . 19979 1 254 . 1 1 50 50 PRO HD2 H 1 3.68 . . . . . . B 50 PRO HD2 . 19979 1 255 . 1 1 50 50 PRO HD3 H 1 3.84 . . . . . . B 50 PRO HD3 . 19979 1 256 . 1 1 51 51 THR H H 1 7.74 . . . . . . B 51 THR H . 19979 1 257 . 1 1 51 51 THR HA H 1 4.14 . . . . . . B 51 THR HA . 19979 1 258 . 1 1 51 51 THR HB H 1 4.23 . . . . . . B 51 THR HB . 19979 1 259 . 1 1 51 51 THR HG21 H 1 1.20 . . . . . . B 51 THR HG21 . 19979 1 260 . 1 1 51 51 THR HG22 H 1 1.20 . . . . . . B 51 THR HG22 . 19979 1 261 . 1 1 51 51 THR HG23 H 1 1.20 . . . . . . B 51 THR HG23 . 19979 1 stop_ save_