data_25254 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25254 _Entry.Title ; Solution structure of the toxin, RhTx ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-30 _Entry.Accession_date 2014-09-30 _Entry.Last_release_date 2015-10-12 _Entry.Original_release_date 2015-10-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jing Hong . . . 25254 2 Shilong Yang . . . 25254 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' . 25254 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID peptide . 25254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 161 25254 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-10-12 . original BMRB . 25254 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MVA 'BMRB Entry Tracking System' 25254 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25254 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 1H assigned chemical shifts for RhTx ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Jing Hong . . . 25254 1 2 Shilong Yang . . . 25254 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25254 _Assembly.ID 1 _Assembly.Name 'toxin, RhTx' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25254 _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 ; LNNPCNGVTCPSGYRCSIVD KQCIKKE ; _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 27 _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 2974.468 _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 2MVA . "Solution Structure Of The Toxin, Rhtx" . . . . . 100.00 27 100.00 100.00 1.11e-09 . . . . 25254 1 2 no GB AKN58847 . "RhTx [Scolopendra mutilans]" . . . . . 100.00 69 100.00 100.00 4.08e-10 . . . . 25254 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 LEU . 25254 1 2 2 ASN . 25254 1 3 3 ASN . 25254 1 4 4 PRO . 25254 1 5 5 CYS . 25254 1 6 6 ASN . 25254 1 7 7 GLY . 25254 1 8 8 VAL . 25254 1 9 9 THR . 25254 1 10 10 CYS . 25254 1 11 11 PRO . 25254 1 12 12 SER . 25254 1 13 13 GLY . 25254 1 14 14 TYR . 25254 1 15 15 ARG . 25254 1 16 16 CYS . 25254 1 17 17 SER . 25254 1 18 18 ILE . 25254 1 19 19 VAL . 25254 1 20 20 ASP . 25254 1 21 21 LYS . 25254 1 22 22 GLN . 25254 1 23 23 CYS . 25254 1 24 24 ILE . 25254 1 25 25 LYS . 25254 1 26 26 LYS . 25254 1 27 27 GLU . 25254 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 . LEU 1 1 25254 1 . ASN 2 2 25254 1 . ASN 3 3 25254 1 . PRO 4 4 25254 1 . CYS 5 5 25254 1 . ASN 6 6 25254 1 . GLY 7 7 25254 1 . VAL 8 8 25254 1 . THR 9 9 25254 1 . CYS 10 10 25254 1 . PRO 11 11 25254 1 . SER 12 12 25254 1 . GLY 13 13 25254 1 . TYR 14 14 25254 1 . ARG 15 15 25254 1 . CYS 16 16 25254 1 . SER 17 17 25254 1 . ILE 18 18 25254 1 . VAL 19 19 25254 1 . ASP 20 20 25254 1 . LYS 21 21 25254 1 . GLN 22 22 25254 1 . CYS 23 23 25254 1 . ILE 24 24 25254 1 . LYS 25 25 25254 1 . LYS 26 26 25254 1 . GLU 27 27 25254 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 25254 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 55038 organism . 'Scolopendra subspinipes mutilans L.Koch' centipede . . Eukaryota Metazoa Scolopendra subspinipes . . . . . . . . . . . . . 25254 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 25254 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'purified from the natural source' . . . . . . . . . . . . . . . . 25254 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25254 _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 entity 'natural abundance' . . 1 $entity . . 3 . . mM . . . . 25254 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25254 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25254 1 4 'phospate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 25254 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25254 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25254 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.025 . M 25254 1 pH 6.5 . pH 25254 1 pressure 1 . atm 25254 1 temperature 298 . K 25254 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25254 _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" . . 25254 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25254 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25254 _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' . . 25254 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25254 2 'structure solution' 25254 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25254 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25254 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25254 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 25254 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 25254 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25254 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 25254 _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 25254 _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 . . . 25254 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 25254 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25254 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25254 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25254 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 25254 _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 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . . . . . 25254 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 25254 _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 DQF-COSY' . . . 25254 1 2 '2D 1H-1H NOESY' . . . 25254 1 3 '2D 1H-1H TOCSY' . . . 25254 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 LEU HA H 1 4.015 0.000 . 1 1 . . A 1 LEU HA . 25254 1 2 . 1 1 2 2 ASN H H 1 8.898 0.001 . 1 5 . . A 2 ASN H . 25254 1 3 . 1 1 2 2 ASN HA H 1 4.761 0.004 . 1 3 . . A 2 ASN HA . 25254 1 4 . 1 1 2 2 ASN HB2 H 1 2.739 0.000 . 2 1 . . A 2 ASN HB2 . 25254 1 5 . 1 1 2 2 ASN HB3 H 1 2.810 0.000 . 2 1 . . A 2 ASN HB3 . 25254 1 6 . 1 1 3 3 ASN H H 1 8.637 0.002 . 1 7 . . A 3 ASN H . 25254 1 7 . 1 1 3 3 ASN HA H 1 4.970 0.001 . 1 2 . . A 3 ASN HA . 25254 1 8 . 1 1 3 3 ASN HB2 H 1 2.693 0.001 . 2 2 . . A 3 ASN HB2 . 25254 1 9 . 1 1 3 3 ASN HB3 H 1 2.897 0.006 . 2 2 . . A 3 ASN HB3 . 25254 1 10 . 1 1 4 4 PRO HA H 1 4.504 0.003 . 1 7 . . A 4 PRO HA . 25254 1 11 . 1 1 4 4 PRO HB2 H 1 2.324 0.011 . 2 3 . . A 4 PRO HB2 . 25254 1 12 . 1 1 4 4 PRO HB3 H 1 2.324 0.011 . 2 3 . . A 4 PRO HB3 . 25254 1 13 . 1 1 4 4 PRO HG2 H 1 1.902 0.002 . 2 2 . . A 4 PRO HG2 . 25254 1 14 . 1 1 4 4 PRO HG3 H 1 2.066 0.004 . 2 3 . . A 4 PRO HG3 . 25254 1 15 . 1 1 4 4 PRO HD2 H 1 3.749 0.000 . 2 1 . . A 4 PRO HD2 . 25254 1 16 . 1 1 4 4 PRO HD3 H 1 3.843 0.000 . 2 2 . . A 4 PRO HD3 . 25254 1 17 . 1 1 5 5 CYS H H 1 8.323 0.003 . 1 9 . . A 5 CYS H . 25254 1 18 . 1 1 5 5 CYS HA H 1 4.546 0.007 . 1 2 . . A 5 CYS HA . 25254 1 19 . 1 1 5 5 CYS HB2 H 1 3.010 0.001 . 2 4 . . A 5 CYS HB2 . 25254 1 20 . 1 1 5 5 CYS HB3 H 1 3.109 0.004 . 2 4 . . A 5 CYS HB3 . 25254 1 21 . 1 1 6 6 ASN H H 1 8.195 0.008 . 1 6 . . A 6 ASN H . 25254 1 22 . 1 1 6 6 ASN HA H 1 4.499 0.003 . 1 3 . . A 6 ASN HA . 25254 1 23 . 1 1 6 6 ASN HB2 H 1 2.766 0.006 . 2 5 . . A 6 ASN HB2 . 25254 1 24 . 1 1 6 6 ASN HB3 H 1 2.937 0.006 . 2 3 . . A 6 ASN HB3 . 25254 1 25 . 1 1 6 6 ASN HD21 H 1 6.976 0.001 . 2 2 . . A 6 ASN HD21 . 25254 1 26 . 1 1 7 7 GLY H H 1 8.623 0.003 . 1 9 . . A 7 GLY H . 25254 1 27 . 1 1 7 7 GLY HA2 H 1 3.723 0.002 . 2 3 . . A 7 GLY HA2 . 25254 1 28 . 1 1 7 7 GLY HA3 H 1 4.111 0.002 . 2 3 . . A 7 GLY HA3 . 25254 1 29 . 1 1 8 8 VAL H H 1 7.642 0.004 . 1 10 . . A 8 VAL H . 25254 1 30 . 1 1 8 8 VAL HA H 1 4.259 0.002 . 1 4 . . A 8 VAL HA . 25254 1 31 . 1 1 8 8 VAL HB H 1 2.172 0.005 . 1 6 . . A 8 VAL HB . 25254 1 32 . 1 1 8 8 VAL HG11 H 1 0.836 0.008 . 2 4 . . A 8 VAL HG11 . 25254 1 33 . 1 1 8 8 VAL HG12 H 1 0.836 0.008 . 2 4 . . A 8 VAL HG12 . 25254 1 34 . 1 1 8 8 VAL HG13 H 1 0.836 0.008 . 2 4 . . A 8 VAL HG13 . 25254 1 35 . 1 1 8 8 VAL HG21 H 1 0.883 0.006 . 2 4 . . A 8 VAL HG21 . 25254 1 36 . 1 1 8 8 VAL HG22 H 1 0.883 0.006 . 2 4 . . A 8 VAL HG22 . 25254 1 37 . 1 1 8 8 VAL HG23 H 1 0.883 0.006 . 2 4 . . A 8 VAL HG23 . 25254 1 38 . 1 1 9 9 THR H H 1 8.503 0.002 . 1 12 . . A 9 THR H . 25254 1 39 . 1 1 9 9 THR HA H 1 4.427 0.001 . 1 4 . . A 9 THR HA . 25254 1 40 . 1 1 9 9 THR HB H 1 4.057 0.003 . 1 4 . . A 9 THR HB . 25254 1 41 . 1 1 9 9 THR HG21 H 1 1.167 0.002 . 1 5 . . A 9 THR HG21 . 25254 1 42 . 1 1 9 9 THR HG22 H 1 1.167 0.002 . 1 5 . . A 9 THR HG22 . 25254 1 43 . 1 1 9 9 THR HG23 H 1 1.167 0.002 . 1 5 . . A 9 THR HG23 . 25254 1 44 . 1 1 10 10 CYS H H 1 8.837 0.004 . 1 10 . . A 10 CYS H . 25254 1 45 . 1 1 10 10 CYS HA H 1 5.138 0.001 . 1 5 . . A 10 CYS HA . 25254 1 46 . 1 1 10 10 CYS HB2 H 1 2.495 0.002 . 2 2 . . A 10 CYS HB2 . 25254 1 47 . 1 1 10 10 CYS HB3 H 1 2.844 0.003 . 2 6 . . A 10 CYS HB3 . 25254 1 48 . 1 1 11 11 PRO HA H 1 4.504 0.003 . 1 2 . . A 11 PRO HA . 25254 1 49 . 1 1 11 11 PRO HB2 H 1 2.287 0.004 . 2 4 . . A 11 PRO HB2 . 25254 1 50 . 1 1 11 11 PRO HB3 H 1 2.287 0.004 . 2 4 . . A 11 PRO HB3 . 25254 1 51 . 1 1 11 11 PRO HG2 H 1 1.450 0.003 . 2 3 . . A 11 PRO HG2 . 25254 1 52 . 1 1 11 11 PRO HG3 H 1 1.744 0.008 . 2 9 . . A 11 PRO HG3 . 25254 1 53 . 1 1 11 11 PRO HD2 H 1 2.930 0.006 . 2 6 . . A 11 PRO HD2 . 25254 1 54 . 1 1 11 11 PRO HD3 H 1 3.771 0.003 . 2 9 . . A 11 PRO HD3 . 25254 1 55 . 1 1 12 12 SER H H 1 8.459 0.001 . 1 7 . . A 12 SER H . 25254 1 56 . 1 1 12 12 SER HA H 1 4.306 0.001 . 1 3 . . A 12 SER HA . 25254 1 57 . 1 1 12 12 SER HB2 H 1 3.899 0.003 . 2 3 . . A 12 SER HB2 . 25254 1 58 . 1 1 12 12 SER HB3 H 1 3.899 0.003 . 2 3 . . A 12 SER HB3 . 25254 1 59 . 1 1 13 13 GLY H H 1 9.086 0.004 . 1 10 . . A 13 GLY H . 25254 1 60 . 1 1 13 13 GLY HA2 H 1 3.702 0.002 . 2 3 . . A 13 GLY HA2 . 25254 1 61 . 1 1 13 13 GLY HA3 H 1 4.374 0.009 . 2 3 . . A 13 GLY HA3 . 25254 1 62 . 1 1 14 14 TYR H H 1 8.413 0.003 . 1 11 . . A 14 TYR H . 25254 1 63 . 1 1 14 14 TYR HA H 1 5.142 0.004 . 1 10 . . A 14 TYR HA . 25254 1 64 . 1 1 14 14 TYR HB2 H 1 2.476 0.006 . 2 8 . . A 14 TYR HB2 . 25254 1 65 . 1 1 14 14 TYR HB3 H 1 3.298 0.005 . 2 9 . . A 14 TYR HB3 . 25254 1 66 . 1 1 14 14 TYR HE1 H 1 6.737 0.004 . 3 20 . . A 14 TYR HE1 . 25254 1 67 . 1 1 14 14 TYR HE2 H 1 6.780 0.001 . 3 11 . . A 14 TYR HE2 . 25254 1 68 . 1 1 15 15 ARG H H 1 9.556 0.003 . 1 25 . . A 15 ARG H . 25254 1 69 . 1 1 15 15 ARG HA H 1 4.784 0.006 . 1 7 . . A 15 ARG HA . 25254 1 70 . 1 1 15 15 ARG HB2 H 1 1.713 0.004 . 2 5 . . A 15 ARG HB2 . 25254 1 71 . 1 1 15 15 ARG HB3 H 1 1.808 0.005 . 2 3 . . A 15 ARG HB3 . 25254 1 72 . 1 1 15 15 ARG HG2 H 1 1.488 0.010 . 2 4 . . A 15 ARG HG2 . 25254 1 73 . 1 1 15 15 ARG HG3 H 1 1.488 0.010 . 2 4 . . A 15 ARG HG3 . 25254 1 74 . 1 1 15 15 ARG HD2 H 1 3.159 0.010 . 2 3 . . A 15 ARG HD2 . 25254 1 75 . 1 1 15 15 ARG HD3 H 1 3.159 0.010 . 2 3 . . A 15 ARG HD3 . 25254 1 76 . 1 1 15 15 ARG HE H 1 7.404 0.005 . 1 8 . . A 15 ARG HE . 25254 1 77 . 1 1 16 16 CYS H H 1 9.083 0.001 . 1 14 . . A 16 CYS H . 25254 1 78 . 1 1 16 16 CYS HA H 1 4.570 0.001 . 1 3 . . A 16 CYS HA . 25254 1 79 . 1 1 16 16 CYS HB2 H 1 2.943 0.001 . 2 2 . . A 16 CYS HB2 . 25254 1 80 . 1 1 16 16 CYS HB3 H 1 3.038 0.001 . 2 2 . . A 16 CYS HB3 . 25254 1 81 . 1 1 17 17 SER H H 1 8.866 0.002 . 1 6 . . A 17 SER H . 25254 1 82 . 1 1 17 17 SER HA H 1 4.206 0.003 . 1 7 . . A 17 SER HA . 25254 1 83 . 1 1 17 17 SER HB2 H 1 3.905 0.001 . 2 5 . . A 17 SER HB2 . 25254 1 84 . 1 1 17 17 SER HB3 H 1 3.905 0.001 . 2 5 . . A 17 SER HB3 . 25254 1 85 . 1 1 18 18 ILE H H 1 8.617 0.004 . 1 13 . . A 18 ILE H . 25254 1 86 . 1 1 18 18 ILE HA H 1 3.905 0.003 . 1 5 . . A 18 ILE HA . 25254 1 87 . 1 1 18 18 ILE HB H 1 1.970 0.002 . 1 2 . . A 18 ILE HB . 25254 1 88 . 1 1 18 18 ILE HG12 H 1 1.516 0.001 . 2 2 . . A 18 ILE HG12 . 25254 1 89 . 1 1 18 18 ILE HG13 H 1 1.315 0.001 . 2 2 . . A 18 ILE HG13 . 25254 1 90 . 1 1 18 18 ILE HG21 H 1 1.315 0.001 . 1 2 . . A 18 ILE HG21 . 25254 1 91 . 1 1 18 18 ILE HG22 H 1 1.315 0.001 . 1 2 . . A 18 ILE HG22 . 25254 1 92 . 1 1 18 18 ILE HG23 H 1 1.315 0.001 . 1 2 . . A 18 ILE HG23 . 25254 1 93 . 1 1 18 18 ILE HD11 H 1 0.972 0.004 . 1 2 . . A 18 ILE HD11 . 25254 1 94 . 1 1 18 18 ILE HD12 H 1 0.972 0.004 . 1 2 . . A 18 ILE HD12 . 25254 1 95 . 1 1 18 18 ILE HD13 H 1 0.972 0.004 . 1 2 . . A 18 ILE HD13 . 25254 1 96 . 1 1 19 19 VAL H H 1 7.859 0.006 . 1 10 . . A 19 VAL H . 25254 1 97 . 1 1 19 19 VAL HA H 1 3.822 0.003 . 1 6 . . A 19 VAL HA . 25254 1 98 . 1 1 19 19 VAL HB H 1 1.947 0.010 . 1 6 . . A 19 VAL HB . 25254 1 99 . 1 1 19 19 VAL HG11 H 1 0.983 0.006 . 2 8 . . A 19 VAL HG11 . 25254 1 100 . 1 1 19 19 VAL HG12 H 1 0.983 0.006 . 2 8 . . A 19 VAL HG12 . 25254 1 101 . 1 1 19 19 VAL HG13 H 1 0.983 0.006 . 2 8 . . A 19 VAL HG13 . 25254 1 102 . 1 1 19 19 VAL HG21 H 1 0.906 0.006 . 2 9 . . A 19 VAL HG21 . 25254 1 103 . 1 1 19 19 VAL HG22 H 1 0.906 0.006 . 2 9 . . A 19 VAL HG22 . 25254 1 104 . 1 1 19 19 VAL HG23 H 1 0.906 0.006 . 2 9 . . A 19 VAL HG23 . 25254 1 105 . 1 1 20 20 ASP H H 1 7.450 0.003 . 1 11 . . A 20 ASP H . 25254 1 106 . 1 1 20 20 ASP HA H 1 4.685 0.004 . 1 3 . . A 20 ASP HA . 25254 1 107 . 1 1 20 20 ASP HB2 H 1 2.707 0.005 . 2 6 . . A 20 ASP HB2 . 25254 1 108 . 1 1 20 20 ASP HB3 H 1 2.707 0.005 . 2 6 . . A 20 ASP HB3 . 25254 1 109 . 1 1 21 21 LYS H H 1 8.237 0.004 . 1 9 . . A 21 LYS H . 25254 1 110 . 1 1 21 21 LYS HA H 1 3.878 0.002 . 1 3 . . A 21 LYS HA . 25254 1 111 . 1 1 21 21 LYS HB2 H 1 1.940 0.007 . 2 2 . . A 21 LYS HB2 . 25254 1 112 . 1 1 21 21 LYS HB3 H 1 2.027 0.000 . 2 2 . . A 21 LYS HB3 . 25254 1 113 . 1 1 21 21 LYS HG2 H 1 1.347 0.003 . 2 4 . . A 21 LYS HG2 . 25254 1 114 . 1 1 21 21 LYS HG3 H 1 1.347 0.003 . 2 4 . . A 21 LYS HG3 . 25254 1 115 . 1 1 21 21 LYS HD2 H 1 1.646 0.000 . 2 1 . . A 21 LYS HD2 . 25254 1 116 . 1 1 21 21 LYS HD3 H 1 1.716 0.000 . 2 1 . . A 21 LYS HD3 . 25254 1 117 . 1 1 21 21 LYS HE2 H 1 2.989 0.006 . 2 7 . . A 21 LYS HE2 . 25254 1 118 . 1 1 21 21 LYS HE3 H 1 2.989 0.006 . 2 7 . . A 21 LYS HE3 . 25254 1 119 . 1 1 22 22 GLN H H 1 7.484 0.001 . 1 12 . . A 22 GLN H . 25254 1 120 . 1 1 22 22 GLN HA H 1 4.575 0.005 . 1 5 . . A 22 GLN HA . 25254 1 121 . 1 1 22 22 GLN HB2 H 1 1.893 0.004 . 2 4 . . A 22 GLN HB2 . 25254 1 122 . 1 1 22 22 GLN HB3 H 1 1.893 0.004 . 2 4 . . A 22 GLN HB3 . 25254 1 123 . 1 1 22 22 GLN HG2 H 1 2.208 0.003 . 2 4 . . A 22 GLN HG2 . 25254 1 124 . 1 1 22 22 GLN HG3 H 1 2.086 0.005 . 2 4 . . A 22 GLN HG3 . 25254 1 125 . 1 1 23 23 CYS H H 1 8.862 0.002 . 1 16 . . A 23 CYS H . 25254 1 126 . 1 1 23 23 CYS HA H 1 5.076 0.003 . 1 5 . . A 23 CYS HA . 25254 1 127 . 1 1 23 23 CYS HB2 H 1 2.636 0.006 . 2 7 . . A 23 CYS HB2 . 25254 1 128 . 1 1 23 23 CYS HB3 H 1 2.937 0.006 . 2 8 . . A 23 CYS HB3 . 25254 1 129 . 1 1 24 24 ILE H H 1 9.498 0.004 . 1 23 . . A 24 ILE H . 25254 1 130 . 1 1 24 24 ILE HA H 1 4.785 0.007 . 1 4 . . A 24 ILE HA . 25254 1 131 . 1 1 24 24 ILE HB H 1 1.956 0.005 . 1 5 . . A 24 ILE HB . 25254 1 132 . 1 1 24 24 ILE HG12 H 1 1.445 0.008 . 2 7 . . A 24 ILE HG12 . 25254 1 133 . 1 1 24 24 ILE HG13 H 1 1.203 0.005 . 2 6 . . A 24 ILE HG13 . 25254 1 134 . 1 1 24 24 ILE HG21 H 1 0.875 0.007 . 1 5 . . A 24 ILE HG21 . 25254 1 135 . 1 1 24 24 ILE HG22 H 1 0.875 0.007 . 1 5 . . A 24 ILE HG22 . 25254 1 136 . 1 1 24 24 ILE HG23 H 1 0.875 0.007 . 1 5 . . A 24 ILE HG23 . 25254 1 137 . 1 1 24 24 ILE HD11 H 1 0.984 0.004 . 1 9 . . A 24 ILE HD11 . 25254 1 138 . 1 1 24 24 ILE HD12 H 1 0.984 0.004 . 1 9 . . A 24 ILE HD12 . 25254 1 139 . 1 1 24 24 ILE HD13 H 1 0.984 0.004 . 1 9 . . A 24 ILE HD13 . 25254 1 140 . 1 1 25 25 LYS H H 1 8.720 0.003 . 1 19 . . A 25 LYS H . 25254 1 141 . 1 1 25 25 LYS HA H 1 3.296 0.002 . 1 9 . . A 25 LYS HA . 25254 1 142 . 1 1 25 25 LYS HB2 H 1 1.438 0.004 . 2 3 . . A 25 LYS HB2 . 25254 1 143 . 1 1 25 25 LYS HB3 H 1 1.545 0.003 . 2 4 . . A 25 LYS HB3 . 25254 1 144 . 1 1 25 25 LYS HG2 H 1 0.978 0.009 . 2 2 . . A 25 LYS HG2 . 25254 1 145 . 1 1 25 25 LYS HG3 H 1 1.082 0.004 . 2 7 . . A 25 LYS HG3 . 25254 1 146 . 1 1 25 25 LYS HD2 H 1 1.319 0.005 . 2 7 . . A 25 LYS HD2 . 25254 1 147 . 1 1 25 25 LYS HD3 H 1 1.319 0.005 . 2 7 . . A 25 LYS HD3 . 25254 1 148 . 1 1 26 26 LYS H H 1 8.167 0.003 . 1 10 . . A 26 LYS H . 25254 1 149 . 1 1 26 26 LYS HA H 1 4.078 0.001 . 1 6 . . A 26 LYS HA . 25254 1 150 . 1 1 26 26 LYS HB2 H 1 1.718 0.003 . 2 3 . . A 26 LYS HB2 . 25254 1 151 . 1 1 26 26 LYS HB3 H 1 1.718 0.003 . 2 3 . . A 26 LYS HB3 . 25254 1 152 . 1 1 26 26 LYS HG2 H 1 1.211 0.000 . 2 1 . . A 26 LYS HG2 . 25254 1 153 . 1 1 26 26 LYS HG3 H 1 1.292 0.000 . 2 1 . . A 26 LYS HG3 . 25254 1 154 . 1 1 26 26 LYS HD2 H 1 1.483 0.004 . 2 3 . . A 26 LYS HD2 . 25254 1 155 . 1 1 26 26 LYS HD3 H 1 1.576 0.000 . 2 1 . . A 26 LYS HD3 . 25254 1 156 . 1 1 26 26 LYS HE2 H 1 2.898 0.001 . 2 2 . . A 26 LYS HE2 . 25254 1 157 . 1 1 26 26 LYS HE3 H 1 2.898 0.001 . 2 2 . . A 26 LYS HE3 . 25254 1 158 . 1 1 27 27 GLU HB2 H 1 1.902 0.000 . 2 1 . . A 27 GLU HB2 . 25254 1 159 . 1 1 27 27 GLU HB3 H 1 2.067 0.000 . 2 1 . . A 27 GLU HB3 . 25254 1 160 . 1 1 27 27 GLU HG2 H 1 2.349 0.005 . 2 2 . . A 27 GLU HG2 . 25254 1 161 . 1 1 27 27 GLU HG3 H 1 2.349 0.005 . 2 2 . . A 27 GLU HG3 . 25254 1 stop_ save_