data_30428 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30428 _Entry.Title ; CSP1-R3A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-12 _Entry.Accession_date 2018-03-12 _Entry.Last_release_date 2018-05-29 _Entry.Original_release_date 2018-05-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30428 stop_ 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.ORCID _Entry_author.Entry_ID 1 Y. Yang Y. . . . 30428 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CSP . 30428 'SIGNALING PROTEIN' . 30428 pneumococcus . 30428 'quorum sensing' . 30428 'signaling molecule' . 30428 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30428 spectral_peak_list 1 30428 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 31 30428 '15N chemical shifts' 15 30428 '1H chemical shifts' 108 30428 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 . . 2019-01-10 2018-03-12 update BMRB 'update entry citation' 30428 1 . . 2018-08-22 2018-03-12 original author 'original release' 30428 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30427 CSP1-E1A 30428 BMRB 30429 CSP1-K6A 30428 BMRB 30430 CSP1-F11A 30428 PDB 6COP . 30428 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30428 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.8b00653 _Citation.PubMed_ID 30125091 _Citation.Full_citation . _Citation.Title ; Structural Characterization of Competence-Stimulating Peptide Analogues Reveals Key Features for ComD1 and ComD2 Receptor Binding in Streptococcus pneumoniae ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 57 _Citation.Journal_issue 36 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD 0353 _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 5359 _Citation.Page_last 5369 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Yang Y. . . . 30428 1 2 G. Cornilescu G. . . . 30428 1 3 Y. Tal-Gan Y. . . . 30428 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30428 _Assembly.ID 1 _Assembly.Name 'Competence-stimulating peptide type 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 1 $entity_1 A A yes . . . . . . 30428 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30428 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Competence-stimulating peptide type 1' _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 ; EMALSKFFRDFILQRKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 25-41' _Entity.Mutation R3A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2162.619 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CSP-1 na 30428 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 . GLU . 30428 1 2 . MET . 30428 1 3 . ALA . 30428 1 4 . LEU . 30428 1 5 . SER . 30428 1 6 . LYS . 30428 1 7 . PHE . 30428 1 8 . PHE . 30428 1 9 . ARG . 30428 1 10 . ASP . 30428 1 11 . PHE . 30428 1 12 . ILE . 30428 1 13 . LEU . 30428 1 14 . GLN . 30428 1 15 . ARG . 30428 1 16 . LYS . 30428 1 17 . LYS . 30428 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 . GLU 1 1 30428 1 . MET 2 2 30428 1 . ALA 3 3 30428 1 . LEU 4 4 30428 1 . SER 5 5 30428 1 . LYS 6 6 30428 1 . PHE 7 7 30428 1 . PHE 8 8 30428 1 . ARG 9 9 30428 1 . ASP 10 10 30428 1 . PHE 11 11 30428 1 . ILE 12 12 30428 1 . LEU 13 13 30428 1 . GLN 14 14 30428 1 . ARG 15 15 30428 1 . LYS 16 16 30428 1 . LYS 17 17 30428 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 30428 _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_1 . 1313 'cellular organisms' . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae . . . . . . . . . . . . . 30428 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 30428 _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_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30428 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30428 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '250 mM D DPC, 1.9 mM competence stimulating peptide type 1 mutant - CSP1R3A, 90% H2O/10% D2O' _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 DPC 'natural abundance' . . . . . . 250 . . mM . . . . 30428 1 2 'competence stimulating peptide type 1 mutant - CSP1R3A' 'natural abundance' . . 1 $entity_1 . . 1.9 . . mM . . . . 30428 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 30428 _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' 0.15 . M 30428 1 pH 7.4 . pH 30428 1 pressure 1 . atm 30428 1 temperature 298 . K 30428 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30428 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30428 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30428 1 'structure calculation' 30428 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30428 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30428 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30428 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30428 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30428 _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 NMR_spectrometer_1 Bruker Avance . 900 . . . 30428 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 30428 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30428 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30428 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30428 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30428 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30428 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30428 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 30428 1 H 1 water protons . . . . ppm 4.771 na direct 1.000000000 . . . . . 30428 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30428 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30428 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 30428 1 2 '2D 1H-1H TOCSY' . . . 30428 1 3 '2D 1H-1H NOESY' . . . 30428 1 4 '2D 1H-15N HSQC' . . . 30428 1 5 '2D 1H-13C HSQC' . . . 30428 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.Ambiguity_set_ID _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 MET HA H 1 4.449 0.00 . . . . . . A 2 MET HA . 30428 1 2 . 1 1 2 2 MET HB2 H 1 2.064 0.00 . . . . . . A 2 MET HB2 . 30428 1 3 . 1 1 2 2 MET HB3 H 1 2.033 0.00 . . . . . . A 2 MET HB3 . 30428 1 4 . 1 1 2 2 MET HG2 H 1 2.575 0.00 . . . . . . A 2 MET HG2 . 30428 1 5 . 1 1 2 2 MET CA C 13 53.257 0.00 . . . . . . A 2 MET CA . 30428 1 6 . 1 1 3 3 ALA H H 1 8.773 0.00 . . . . . . A 3 ALA H . 30428 1 7 . 1 1 3 3 ALA HA H 1 4.363 0.00 . . . . . . A 3 ALA HA . 30428 1 8 . 1 1 3 3 ALA HB1 H 1 1.413 0.00 . . . . . . A 3 ALA HB1 . 30428 1 9 . 1 1 3 3 ALA HB2 H 1 1.413 0.00 . . . . . . A 3 ALA HB2 . 30428 1 10 . 1 1 3 3 ALA HB3 H 1 1.413 0.00 . . . . . . A 3 ALA HB3 . 30428 1 11 . 1 1 3 3 ALA CA C 13 50.507 0.00 . . . . . . A 3 ALA CA . 30428 1 12 . 1 1 3 3 ALA CB C 13 16.124 0.00 . . . . . . A 3 ALA CB . 30428 1 13 . 1 1 3 3 ALA N N 15 127.415 0.00 . . . . . . A 3 ALA N . 30428 1 14 . 1 1 4 4 LEU H H 1 8.755 0.00 . . . . . . A 4 LEU H . 30428 1 15 . 1 1 4 4 LEU HA H 1 4.120 0.00 . . . . . . A 4 LEU HA . 30428 1 16 . 1 1 4 4 LEU HB2 H 1 1.767 0.00 . . . . . . A 4 LEU HB2 . 30428 1 17 . 1 1 4 4 LEU HB3 H 1 1.579 0.01 . . . . . . A 4 LEU HB3 . 30428 1 18 . 1 1 4 4 LEU HG H 1 1.720 0.00 . . . . . . A 4 LEU HG . 30428 1 19 . 1 1 4 4 LEU HD11 H 1 0.925 0.00 . . . . . . A 4 LEU HD11 . 30428 1 20 . 1 1 4 4 LEU HD12 H 1 0.925 0.00 . . . . . . A 4 LEU HD12 . 30428 1 21 . 1 1 4 4 LEU HD13 H 1 0.925 0.00 . . . . . . A 4 LEU HD13 . 30428 1 22 . 1 1 4 4 LEU HD21 H 1 0.838 0.00 . . . . . . A 4 LEU HD21 . 30428 1 23 . 1 1 4 4 LEU HD22 H 1 0.838 0.00 . . . . . . A 4 LEU HD22 . 30428 1 24 . 1 1 4 4 LEU HD23 H 1 0.838 0.00 . . . . . . A 4 LEU HD23 . 30428 1 25 . 1 1 4 4 LEU CA C 13 55.163 0.00 . . . . . . A 4 LEU CA . 30428 1 26 . 1 1 4 4 LEU CB C 13 39.581 0.00 . . . . . . A 4 LEU CB . 30428 1 27 . 1 1 4 4 LEU N N 15 120.818 0.00 . . . . . . A 4 LEU N . 30428 1 28 . 1 1 5 5 SER H H 1 8.396 0.00 . . . . . . A 5 SER H . 30428 1 29 . 1 1 5 5 SER HA H 1 4.078 0.00 . . . . . . A 5 SER HA . 30428 1 30 . 1 1 5 5 SER HB2 H 1 3.932 0.00 . . . . . . A 5 SER HB2 . 30428 1 31 . 1 1 5 5 SER CA C 13 59.339 0.00 . . . . . . A 5 SER CA . 30428 1 32 . 1 1 5 5 SER CB C 13 59.754 0.00 . . . . . . A 5 SER CB . 30428 1 33 . 1 1 5 5 SER N N 15 113.861 0.00 . . . . . . A 5 SER N . 30428 1 34 . 1 1 6 6 LYS H H 1 7.557 0.00 . . . . . . A 6 LYS H . 30428 1 35 . 1 1 6 6 LYS HA H 1 3.958 0.00 . . . . . . A 6 LYS HA . 30428 1 36 . 1 1 6 6 LYS HB2 H 1 1.852 0.00 . . . . . . A 6 LYS HB2 . 30428 1 37 . 1 1 6 6 LYS HB3 H 1 1.796 0.00 . . . . . . A 6 LYS HB3 . 30428 1 38 . 1 1 6 6 LYS HG2 H 1 1.369 0.00 . . . . . . A 6 LYS HG2 . 30428 1 39 . 1 1 6 6 LYS HG3 H 1 1.348 0.00 . . . . . . A 6 LYS HG3 . 30428 1 40 . 1 1 6 6 LYS HD2 H 1 1.409 0.00 . . . . . . A 6 LYS HD2 . 30428 1 41 . 1 1 6 6 LYS HE2 H 1 2.948 0.00 . . . . . . A 6 LYS HE2 . 30428 1 42 . 1 1 6 6 LYS CA C 13 56.745 0.00 . . . . . . A 6 LYS CA . 30428 1 43 . 1 1 6 6 LYS CB C 13 29.759 0.00 . . . . . . A 6 LYS CB . 30428 1 44 . 1 1 6 6 LYS N N 15 122.215 0.00 . . . . . . A 6 LYS N . 30428 1 45 . 1 1 7 7 PHE H H 1 7.947 0.00 . . . . . . A 7 PHE H . 30428 1 46 . 1 1 7 7 PHE HA H 1 4.313 0.00 . . . . . . A 7 PHE HA . 30428 1 47 . 1 1 7 7 PHE HB2 H 1 3.175 0.00 . . . . . . A 7 PHE HB2 . 30428 1 48 . 1 1 7 7 PHE HB3 H 1 3.060 0.00 . . . . . . A 7 PHE HB3 . 30428 1 49 . 1 1 7 7 PHE HE2 H 1 6.963 0.00 . . . . . . A 7 PHE HE2 . 30428 1 50 . 1 1 7 7 PHE CA C 13 58.405 0.00 . . . . . . A 7 PHE CA . 30428 1 51 . 1 1 7 7 PHE CB C 13 36.417 0.00 . . . . . . A 7 PHE CB . 30428 1 52 . 1 1 7 7 PHE N N 15 118.373 0.00 . . . . . . A 7 PHE N . 30428 1 53 . 1 1 8 8 PHE H H 1 8.264 0.00 . . . . . . A 8 PHE H . 30428 1 54 . 1 1 8 8 PHE HA H 1 4.124 0.00 . . . . . . A 8 PHE HA . 30428 1 55 . 1 1 8 8 PHE HB2 H 1 3.138 0.00 . . . . . . A 8 PHE HB2 . 30428 1 56 . 1 1 8 8 PHE HE2 H 1 7.204 0.00 . . . . . . A 8 PHE HE2 . 30428 1 57 . 1 1 8 8 PHE HZ H 1 7.162 0.00 . . . . . . A 8 PHE HZ . 30428 1 58 . 1 1 8 8 PHE CA C 13 58.750 0.00 . . . . . . A 8 PHE CA . 30428 1 59 . 1 1 8 8 PHE CB C 13 36.871 0.00 . . . . . . A 8 PHE CB . 30428 1 60 . 1 1 8 8 PHE N N 15 117.377 0.00 . . . . . . A 8 PHE N . 30428 1 61 . 1 1 9 9 ARG H H 1 8.273 0.00 . . . . . . A 9 ARG H . 30428 1 62 . 1 1 9 9 ARG HA H 1 3.802 0.00 . . . . . . A 9 ARG HA . 30428 1 63 . 1 1 9 9 ARG HB2 H 1 1.929 0.00 . . . . . . A 9 ARG HB2 . 30428 1 64 . 1 1 9 9 ARG HB3 H 1 1.766 0.00 . . . . . . A 9 ARG HB3 . 30428 1 65 . 1 1 9 9 ARG HG2 H 1 1.559 0.00 . . . . . . A 9 ARG HG2 . 30428 1 66 . 1 1 9 9 ARG HD2 H 1 3.200 0.00 . . . . . . A 9 ARG HD2 . 30428 1 67 . 1 1 9 9 ARG HD3 H 1 3.168 0.00 . . . . . . A 9 ARG HD3 . 30428 1 68 . 1 1 9 9 ARG HE H 1 7.467 0.00 . . . . . . A 9 ARG HE . 30428 1 69 . 1 1 9 9 ARG CA C 13 57.485 0.00 . . . . . . A 9 ARG CA . 30428 1 70 . 1 1 9 9 ARG CB C 13 27.523 0.00 . . . . . . A 9 ARG CB . 30428 1 71 . 1 1 9 9 ARG N N 15 119.159 0.00 . . . . . . A 9 ARG N . 30428 1 72 . 1 1 10 10 ASP H H 1 8.388 0.00 . . . . . . A 10 ASP H . 30428 1 73 . 1 1 10 10 ASP HA H 1 4.280 0.00 . . . . . . A 10 ASP HA . 30428 1 74 . 1 1 10 10 ASP HB2 H 1 2.608 0.00 . . . . . . A 10 ASP HB2 . 30428 1 75 . 1 1 10 10 ASP HB3 H 1 2.320 0.00 . . . . . . A 10 ASP HB3 . 30428 1 76 . 1 1 10 10 ASP CA C 13 54.288 0.00 . . . . . . A 10 ASP CA . 30428 1 77 . 1 1 10 10 ASP CB C 13 37.488 0.00 . . . . . . A 10 ASP CB . 30428 1 78 . 1 1 10 10 ASP N N 15 117.659 0.00 . . . . . . A 10 ASP N . 30428 1 79 . 1 1 11 11 PHE H H 1 7.937 0.00 . . . . . . A 11 PHE H . 30428 1 80 . 1 1 11 11 PHE HA H 1 4.183 0.00 . . . . . . A 11 PHE HA . 30428 1 81 . 1 1 11 11 PHE HB2 H 1 2.885 0.00 . . . . . . A 11 PHE HB2 . 30428 1 82 . 1 1 11 11 PHE HB3 H 1 2.707 0.00 . . . . . . A 11 PHE HB3 . 30428 1 83 . 1 1 11 11 PHE HE2 H 1 7.050 0.01 . . . . . . A 11 PHE HE2 . 30428 1 84 . 1 1 11 11 PHE CA C 13 57.729 0.00 . . . . . . A 11 PHE CA . 30428 1 85 . 1 1 11 11 PHE CB C 13 37.053 0.00 . . . . . . A 11 PHE CB . 30428 1 86 . 1 1 11 11 PHE N N 15 118.331 0.00 . . . . . . A 11 PHE N . 30428 1 87 . 1 1 12 12 ILE H H 1 7.675 0.00 . . . . . . A 12 ILE H . 30428 1 88 . 1 1 12 12 ILE HA H 1 3.715 0.00 . . . . . . A 12 ILE HA . 30428 1 89 . 1 1 12 12 ILE HB H 1 1.907 0.00 . . . . . . A 12 ILE HB . 30428 1 90 . 1 1 12 12 ILE HG12 H 1 1.463 0.00 . . . . . . A 12 ILE HG12 . 30428 1 91 . 1 1 12 12 ILE HG13 H 1 1.170 0.00 . . . . . . A 12 ILE HG13 . 30428 1 92 . 1 1 12 12 ILE HG21 H 1 0.776 0.00 . . . . . . A 12 ILE HG21 . 30428 1 93 . 1 1 12 12 ILE HG22 H 1 0.776 0.00 . . . . . . A 12 ILE HG22 . 30428 1 94 . 1 1 12 12 ILE HG23 H 1 0.776 0.00 . . . . . . A 12 ILE HG23 . 30428 1 95 . 1 1 12 12 ILE HD11 H 1 0.740 0.00 . . . . . . A 12 ILE HD11 . 30428 1 96 . 1 1 12 12 ILE HD12 H 1 0.740 0.00 . . . . . . A 12 ILE HD12 . 30428 1 97 . 1 1 12 12 ILE HD13 H 1 0.740 0.00 . . . . . . A 12 ILE HD13 . 30428 1 98 . 1 1 12 12 ILE CA C 13 60.262 0.00 . . . . . . A 12 ILE CA . 30428 1 99 . 1 1 12 12 ILE CB C 13 34.808 0.00 . . . . . . A 12 ILE CB . 30428 1 100 . 1 1 12 12 ILE N N 15 116.784 0.00 . . . . . . A 12 ILE N . 30428 1 101 . 1 1 13 13 LEU H H 1 7.932 0.00 . . . . . . A 13 LEU H . 30428 1 102 . 1 1 13 13 LEU HA H 1 4.049 0.00 . . . . . . A 13 LEU HA . 30428 1 103 . 1 1 13 13 LEU HB2 H 1 1.776 0.00 . . . . . . A 13 LEU HB2 . 30428 1 104 . 1 1 13 13 LEU HB3 H 1 1.517 0.00 . . . . . . A 13 LEU HB3 . 30428 1 105 . 1 1 13 13 LEU HG H 1 1.607 0.00 . . . . . . A 13 LEU HG . 30428 1 106 . 1 1 13 13 LEU HD11 H 1 0.872 0.00 . . . . . . A 13 LEU HD11 . 30428 1 107 . 1 1 13 13 LEU HD12 H 1 0.872 0.00 . . . . . . A 13 LEU HD12 . 30428 1 108 . 1 1 13 13 LEU HD13 H 1 0.872 0.00 . . . . . . A 13 LEU HD13 . 30428 1 109 . 1 1 13 13 LEU HD21 H 1 0.817 0.00 . . . . . . A 13 LEU HD21 . 30428 1 110 . 1 1 13 13 LEU HD22 H 1 0.817 0.00 . . . . . . A 13 LEU HD22 . 30428 1 111 . 1 1 13 13 LEU HD23 H 1 0.817 0.00 . . . . . . A 13 LEU HD23 . 30428 1 112 . 1 1 13 13 LEU CA C 13 52.804 0.00 . . . . . . A 13 LEU CA . 30428 1 113 . 1 1 13 13 LEU CB C 13 39.097 0.00 . . . . . . A 13 LEU CB . 30428 1 114 . 1 1 13 13 LEU N N 15 118.227 0.00 . . . . . . A 13 LEU N . 30428 1 115 . 1 1 14 14 GLN H H 1 7.658 0.00 . . . . . . A 14 GLN H . 30428 1 116 . 1 1 14 14 GLN HA H 1 4.099 0.00 . . . . . . A 14 GLN HA . 30428 1 117 . 1 1 14 14 GLN HB2 H 1 2.017 0.00 . . . . . . A 14 GLN HB2 . 30428 1 118 . 1 1 14 14 GLN HB3 H 1 1.934 0.00 . . . . . . A 14 GLN HB3 . 30428 1 119 . 1 1 14 14 GLN HG2 H 1 2.280 0.00 . . . . . . A 14 GLN HG2 . 30428 1 120 . 1 1 14 14 GLN HG3 H 1 2.244 0.00 . . . . . . A 14 GLN HG3 . 30428 1 121 . 1 1 14 14 GLN HE22 H 1 7.408 0.00 . . . . . . A 14 GLN HE22 . 30428 1 122 . 1 1 14 14 GLN CA C 13 53.643 0.00 . . . . . . A 14 GLN CA . 30428 1 123 . 1 1 14 14 GLN CB C 13 25.819 0.00 . . . . . . A 14 GLN CB . 30428 1 124 . 1 1 14 14 GLN N N 15 116.484 0.00 . . . . . . A 14 GLN N . 30428 1 125 . 1 1 15 15 ARG H H 1 7.638 0.00 . . . . . . A 15 ARG H . 30428 1 126 . 1 1 15 15 ARG HA H 1 4.135 0.00 . . . . . . A 15 ARG HA . 30428 1 127 . 1 1 15 15 ARG HB2 H 1 1.755 0.00 . . . . . . A 15 ARG HB2 . 30428 1 128 . 1 1 15 15 ARG HB3 H 1 1.611 0.00 . . . . . . A 15 ARG HB3 . 30428 1 129 . 1 1 15 15 ARG HG2 H 1 1.487 0.00 . . . . . . A 15 ARG HG2 . 30428 1 130 . 1 1 15 15 ARG HG3 H 1 1.452 0.00 . . . . . . A 15 ARG HG3 . 30428 1 131 . 1 1 15 15 ARG HD2 H 1 2.984 0.00 . . . . . . A 15 ARG HD2 . 30428 1 132 . 1 1 15 15 ARG HD3 H 1 2.958 0.00 . . . . . . A 15 ARG HD3 . 30428 1 133 . 1 1 15 15 ARG HE H 1 7.399 0.00 . . . . . . A 15 ARG HE . 30428 1 134 . 1 1 15 15 ARG CA C 13 53.540 0.00 . . . . . . A 15 ARG CA . 30428 1 135 . 1 1 15 15 ARG CB C 13 27.818 0.00 . . . . . . A 15 ARG CB . 30428 1 136 . 1 1 15 15 ARG N N 15 119.434 0.00 . . . . . . A 15 ARG N . 30428 1 137 . 1 1 16 16 LYS H H 1 8.035 0.00 . . . . . . A 16 LYS H . 30428 1 138 . 1 1 16 16 LYS HA H 1 4.215 0.00 . . . . . . A 16 LYS HA . 30428 1 139 . 1 1 16 16 LYS HB2 H 1 1.801 0.00 . . . . . . A 16 LYS HB2 . 30428 1 140 . 1 1 16 16 LYS HB3 H 1 1.669 0.00 . . . . . . A 16 LYS HB3 . 30428 1 141 . 1 1 16 16 LYS HG2 H 1 1.388 0.00 . . . . . . A 16 LYS HG2 . 30428 1 142 . 1 1 16 16 LYS HD2 H 1 1.608 0.00 . . . . . . A 16 LYS HD2 . 30428 1 143 . 1 1 16 16 LYS CA C 13 53.650 0.00 . . . . . . A 16 LYS CA . 30428 1 144 . 1 1 16 16 LYS CB C 13 30.275 0.00 . . . . . . A 16 LYS CB . 30428 1 145 . 1 1 16 16 LYS N N 15 121.996 0.00 . . . . . . A 16 LYS N . 30428 1 146 . 1 1 17 17 LYS H H 1 7.792 0.00 . . . . . . A 17 LYS H . 30428 1 147 . 1 1 17 17 LYS HA H 1 4.044 0.00 . . . . . . A 17 LYS HA . 30428 1 148 . 1 1 17 17 LYS HB2 H 1 1.737 0.00 . . . . . . A 17 LYS HB2 . 30428 1 149 . 1 1 17 17 LYS HB3 H 1 1.641 0.00 . . . . . . A 17 LYS HB3 . 30428 1 150 . 1 1 17 17 LYS HG2 H 1 1.331 0.00 . . . . . . A 17 LYS HG2 . 30428 1 151 . 1 1 17 17 LYS HD2 H 1 1.599 0.00 . . . . . . A 17 LYS HD2 . 30428 1 152 . 1 1 17 17 LYS CA C 13 55.130 0.00 . . . . . . A 17 LYS CA . 30428 1 153 . 1 1 17 17 LYS CB C 13 30.949 0.00 . . . . . . A 17 LYS CB . 30428 1 154 . 1 1 17 17 LYS N N 15 127.796 0.00 . . . . . . A 17 LYS N . 30428 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30428 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Ala3N-HN 127.415 8.775 Leu4N-HN 120.818 8.756 Ser5N-HN 113.861 8.400 Lys6N-HN 122.215 7.557 Phe7N-HN 118.373 7.946 Phe8N-HN 117.377 8.268 Arg9N-HN 119.159 8.271 Asp10N-HN 117.659 8.389 Phe11N-HN 118.331 7.937 Ile12N-HN 116.784 7.679 Leu13N-HN 118.227 7.931 Gln14N-HN 116.484 7.659 Arg15N-HN 119.434 7.639 Lys16N-HN 121.996 8.035 Lys17N-HN 127.796 7.793 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 9.0 ppm . . . 4.5 . . 30428 1 2 . . H 1 H . . 10.0 ppm . . . 5.0 . . 30428 1 stop_ save_