data_35041 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35041 _Entry.Title ; SOLUTION STRUCTURE OF GLUCAGON PEPTIDE AT pH 2.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-05 _Entry.Accession_date 2026-03-05 _Entry.Last_release_date 2026-08-14 _Entry.Original_release_date 2026-08-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 A. Santoro A. . . . 35041 2 M. Buonocore M. . . . 35041 3 A.M. D'Ursi A.M. . . . 35041 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DIABETES . 35041 HORMONE . 35041 'HORMONE PEPTIDE' . 35041 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35041 spectral_peak_list 1 35041 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 159 35041 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 . . 2026-08-19 . original BMRB . 35041 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 29CK 'BMRB Entry Tracking System' 35041 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35041 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42557738 _Citation.DOI 10.1002/pro.70750 _Citation.Full_citation . _Citation.Title ; Conformational determinants of glucagon stability and aggregation kinetics in aqueous and commercial formulations. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 35 _Citation.Journal_issue . _Citation.Journal_ASTM PRCIEI _Citation.Journal_ISSN 1469-896X _Citation.Journal_CSD 0795 _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 e70750 _Citation.Page_last e70750 _Citation.Year 2026 _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 A. Santoro A. . . . 35041 1 2 M. Macis M. . . . 35041 1 3 M. Buonocore M. . . . 35041 1 4 A. Ricci A. . . . 35041 1 5 A.M. D'Ursi A.M. . . . 35041 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35041 _Assembly.ID 1 _Assembly.Name Pro-glucagon _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 unit_1 1 $entity_1 A A yes . . . . . . 35041 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35041 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_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 ; HSQGTFTSDYSKYLDSRRAQ DFVQWLMNT ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3486.781 _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 . HIS . 35041 1 2 . SER . 35041 1 3 . GLN . 35041 1 4 . GLY . 35041 1 5 . THR . 35041 1 6 . PHE . 35041 1 7 . THR . 35041 1 8 . SER . 35041 1 9 . ASP . 35041 1 10 . TYR . 35041 1 11 . SER . 35041 1 12 . LYS . 35041 1 13 . TYR . 35041 1 14 . LEU . 35041 1 15 . ASP . 35041 1 16 . SER . 35041 1 17 . ARG . 35041 1 18 . ARG . 35041 1 19 . ALA . 35041 1 20 . GLN . 35041 1 21 . ASP . 35041 1 22 . PHE . 35041 1 23 . VAL . 35041 1 24 . GLN . 35041 1 25 . TRP . 35041 1 26 . LEU . 35041 1 27 . MET . 35041 1 28 . ASN . 35041 1 29 . THR . 35041 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 . HIS 1 1 35041 1 . SER 2 2 35041 1 . GLN 3 3 35041 1 . GLY 4 4 35041 1 . THR 5 5 35041 1 . PHE 6 6 35041 1 . THR 7 7 35041 1 . SER 8 8 35041 1 . ASP 9 9 35041 1 . TYR 10 10 35041 1 . SER 11 11 35041 1 . LYS 12 12 35041 1 . TYR 13 13 35041 1 . LEU 14 14 35041 1 . ASP 15 15 35041 1 . SER 16 16 35041 1 . ARG 17 17 35041 1 . ARG 18 18 35041 1 . ALA 19 19 35041 1 . GLN 20 20 35041 1 . ASP 21 21 35041 1 . PHE 22 22 35041 1 . VAL 23 23 35041 1 . GLN 24 24 35041 1 . TRP 25 25 35041 1 . LEU 26 26 35041 1 . MET 27 27 35041 1 . ASN 28 28 35041 1 . THR 29 29 35041 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 35041 _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 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 35041 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 35041 _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' . . . . . . . . . . . . . . . . 35041 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35041 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '90 % H2O, 10 % [U-99% 2H] D2O, 0.04 M HCl, 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 entity_1 'natural abundance' . . 1 $entity_1 . . . . . mM . . . . 35041 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 35041 1 3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 35041 1 4 HCl 'natural abundance' . . . . . . 0.04 . . M . . . . 35041 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 35041 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.2 . 'Not defined' 35041 1 pH 2.5 . pH 35041 1 pressure 1 . atm 35041 1 temperature 300 . K 35041 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35041 _Software.ID 1 _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 . . 35041 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35041 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35041 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 35041 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35041 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35041 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 35041 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 35041 3 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 35041 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 35041 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 600 . . . 35041 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 35041 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35041 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35041 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 35041 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35041 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 35041 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' . . . 35041 1 2 '2D 1H-1H TOCSY' . . . 35041 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 SER H H 1 8.777 0.002 . 1 . . . . A 2 SER H . 35041 1 2 . 1 . 1 2 2 SER HA H 1 4.458 0.004 . 1 . . . . A 2 SER HA . 35041 1 3 . 1 . 1 2 2 SER HB2 H 1 3.796 0.002 . 2 . . . . A 2 SER HB2 . 35041 1 4 . 1 . 1 2 2 SER HB3 H 1 3.796 0.002 . 2 . . . . A 2 SER HB3 . 35041 1 5 . 1 . 1 3 3 GLN H H 1 8.674 0.003 . 1 . . . . A 3 GLN H . 35041 1 6 . 1 . 1 3 3 GLN HA H 1 4.316 0.009 . 1 . . . . A 3 GLN HA . 35041 1 7 . 1 . 1 3 3 GLN HB2 H 1 2.067 0.016 . . . . . . A 3 GLN HB2 . 35041 1 8 . 1 . 1 3 3 GLN HB3 H 1 1.957 0.011 . . . . . . A 3 GLN HB3 . 35041 1 9 . 1 . 1 3 3 GLN HG2 H 1 2.313 0.009 . 2 . . . . A 3 GLN HG2 . 35041 1 10 . 1 . 1 3 3 GLN HG3 H 1 2.313 0.009 . 2 . . . . A 3 GLN HG3 . 35041 1 11 . 1 . 1 4 4 GLY H H 1 8.383 0.003 . 1 . . . . A 4 GLY H . 35041 1 12 . 1 . 1 4 4 GLY HA2 H 1 3.901 0.006 . 2 . . . . A 4 GLY HA2 . 35041 1 13 . 1 . 1 4 4 GLY HA3 H 1 3.901 0.006 . 2 . . . . A 4 GLY HA3 . 35041 1 14 . 1 . 1 5 5 THR H H 1 7.950 0.004 . 1 . . . . A 5 THR H . 35041 1 15 . 1 . 1 5 5 THR HA H 1 4.232 0.005 . 1 . . . . A 5 THR HA . 35041 1 16 . 1 . 1 5 5 THR HB H 1 4.034 0.003 . 1 . . . . A 5 THR HB . 35041 1 17 . 1 . 1 5 5 THR HG21 H 1 1.026 0.003 . 1 . . . . A 5 THR HG21 . 35041 1 18 . 1 . 1 5 5 THR HG22 H 1 1.026 0.003 . 1 . . . . A 5 THR HG22 . 35041 1 19 . 1 . 1 5 5 THR HG23 H 1 1.026 0.003 . 1 . . . . A 5 THR HG23 . 35041 1 20 . 1 . 1 6 6 PHE H H 1 8.286 0.003 . 1 . . . . A 6 PHE H . 35041 1 21 . 1 . 1 6 6 PHE HA H 1 4.617 0.019 . 1 . . . . A 6 PHE HA . 35041 1 22 . 1 . 1 6 6 PHE HB2 H 1 3.040 0.010 . . . . . . A 6 PHE HB2 . 35041 1 23 . 1 . 1 6 6 PHE HB3 H 1 2.933 0.011 . . . . . . A 6 PHE HB3 . 35041 1 24 . 1 . 1 7 7 THR H H 1 7.998 0.005 . 1 . . . . A 7 THR H . 35041 1 25 . 1 . 1 7 7 THR HA H 1 4.215 0.025 . 1 . . . . A 7 THR HA . 35041 1 26 . 1 . 1 7 7 THR HB H 1 4.107 0.015 . 1 . . . . A 7 THR HB . 35041 1 27 . 1 . 1 7 7 THR HG21 H 1 1.086 0.002 . 1 . . . . A 7 THR HG21 . 35041 1 28 . 1 . 1 7 7 THR HG22 H 1 1.086 0.002 . 1 . . . . A 7 THR HG22 . 35041 1 29 . 1 . 1 7 7 THR HG23 H 1 1.086 0.002 . 1 . . . . A 7 THR HG23 . 35041 1 30 . 1 . 1 8 8 SER H H 1 8.216 0.007 . 1 . . . . A 8 SER H . 35041 1 31 . 1 . 1 8 8 SER HA H 1 4.275 0.003 . 1 . . . . A 8 SER HA . 35041 1 32 . 1 . 1 8 8 SER HB2 H 1 3.799 0.008 . . . . . . A 8 SER HB2 . 35041 1 33 . 1 . 1 8 8 SER HB3 H 1 3.748 0.011 . . . . . . A 8 SER HB3 . 35041 1 34 . 1 . 1 9 9 ASP H H 1 8.172 0.010 . 1 . . . . A 9 ASP H . 35041 1 35 . 1 . 1 9 9 ASP HA H 1 4.709 0.028 . 1 . . . . A 9 ASP HA . 35041 1 36 . 1 . 1 9 9 ASP HB2 H 1 2.662 0.003 . . . . . . A 9 ASP HB2 . 35041 1 37 . 1 . 1 9 9 ASP HB3 H 1 2.629 0.006 . . . . . . A 9 ASP HB3 . 35041 1 38 . 1 . 1 10 10 TYR H H 1 7.989 0.010 . 1 . . . . A 10 TYR H . 35041 1 39 . 1 . 1 10 10 TYR HA H 1 4.304 0.006 . 1 . . . . A 10 TYR HA . 35041 1 40 . 1 . 1 10 10 TYR HB2 H 1 2.986 0.005 . . . . . . A 10 TYR HB2 . 35041 1 41 . 1 . 1 10 10 TYR HB3 H 1 2.931 0.010 . . . . . . A 10 TYR HB3 . 35041 1 42 . 1 . 1 11 11 SER H H 1 8.007 0.012 . 1 . . . . A 11 SER H . 35041 1 43 . 1 . 1 11 11 SER HA H 1 4.143 0.007 . 1 . . . . A 11 SER HA . 35041 1 44 . 1 . 1 11 11 SER HB2 H 1 3.780 0.009 . . . . . . A 11 SER HB2 . 35041 1 45 . 1 . 1 11 11 SER HB3 H 1 3.724 0.007 . . . . . . A 11 SER HB3 . 35041 1 46 . 1 . 1 12 12 LYS H H 1 7.869 0.019 . 1 . . . . A 12 LYS H . 35041 1 47 . 1 . 1 12 12 LYS HA H 1 4.021 0.010 . 1 . . . . A 12 LYS HA . 35041 1 48 . 1 . 1 12 12 LYS HB2 H 1 1.606 0.011 . 2 . . . . A 12 LYS HB2 . 35041 1 49 . 1 . 1 12 12 LYS HB3 H 1 1.606 0.011 . 2 . . . . A 12 LYS HB3 . 35041 1 50 . 1 . 1 12 12 LYS HG2 H 1 1.150 0.004 . 2 . . . . A 12 LYS HG2 . 35041 1 51 . 1 . 1 12 12 LYS HG3 H 1 1.150 0.004 . 2 . . . . A 12 LYS HG3 . 35041 1 52 . 1 . 1 12 12 LYS HD2 H 1 1.530 0.016 . 2 . . . . A 12 LYS HD2 . 35041 1 53 . 1 . 1 12 12 LYS HD3 H 1 1.530 0.016 . 2 . . . . A 12 LYS HD3 . 35041 1 54 . 1 . 1 12 12 LYS HE2 H 1 2.830 0.020 . 2 . . . . A 12 LYS HE2 . 35041 1 55 . 1 . 1 12 12 LYS HE3 H 1 2.830 0.020 . 2 . . . . A 12 LYS HE3 . 35041 1 56 . 1 . 1 13 13 TYR H H 1 7.801 0.004 . 1 . . . . A 13 TYR H . 35041 1 57 . 1 . 1 13 13 TYR HA H 1 4.261 0.006 . 1 . . . . A 13 TYR HA . 35041 1 58 . 1 . 1 13 13 TYR HB2 H 1 2.952 0.010 . . . . . . A 13 TYR HB2 . 35041 1 59 . 1 . 1 13 13 TYR HB3 H 1 2.759 0.004 . . . . . . A 13 TYR HB3 . 35041 1 60 . 1 . 1 14 14 LEU H H 1 7.853 0.008 . 1 . . . . A 14 LEU H . 35041 1 61 . 1 . 1 14 14 LEU HA H 1 3.994 0.003 . 1 . . . . A 14 LEU HA . 35041 1 62 . 1 . 1 14 14 LEU HB2 H 1 1.441 0.019 . 2 . . . . A 14 LEU HB2 . 35041 1 63 . 1 . 1 14 14 LEU HB3 H 1 1.441 0.019 . 2 . . . . A 14 LEU HB3 . 35041 1 64 . 1 . 1 14 14 LEU HG H 1 1.395 0.012 . 1 . . . . A 14 LEU HG . 35041 1 65 . 1 . 1 14 14 LEU HD11 H 1 0.714 0.013 . . . . . . A 14 LEU HD11 . 35041 1 66 . 1 . 1 14 14 LEU HD12 H 1 0.714 0.013 . . . . . . A 14 LEU HD12 . 35041 1 67 . 1 . 1 14 14 LEU HD13 H 1 0.714 0.013 . . . . . . A 14 LEU HD13 . 35041 1 68 . 1 . 1 14 14 LEU HD21 H 1 0.748 0.007 . . . . . . A 14 LEU HD21 . 35041 1 69 . 1 . 1 14 14 LEU HD22 H 1 0.748 0.007 . . . . . . A 14 LEU HD22 . 35041 1 70 . 1 . 1 14 14 LEU HD23 H 1 0.748 0.007 . . . . . . A 14 LEU HD23 . 35041 1 71 . 1 . 1 15 15 ASP H H 1 8.116 0.010 . 1 . . . . A 15 ASP H . 35041 1 72 . 1 . 1 15 15 ASP HA H 1 4.547 0.005 . 1 . . . . A 15 ASP HA . 35041 1 73 . 1 . 1 15 15 ASP HB2 H 1 2.855 0.010 . . . . . . A 15 ASP HB2 . 35041 1 74 . 1 . 1 15 15 ASP HB3 H 1 2.754 0.009 . . . . . . A 15 ASP HB3 . 35041 1 75 . 1 . 1 16 16 SER H H 1 7.998 0.018 . 1 . . . . A 16 SER H . 35041 1 76 . 1 . 1 16 16 SER HA H 1 4.300 0.007 . 1 . . . . A 16 SER HA . 35041 1 77 . 1 . 1 16 16 SER HB2 H 1 3.781 0.010 . 2 . . . . A 16 SER HB2 . 35041 1 78 . 1 . 1 16 16 SER HB3 H 1 3.781 0.010 . 2 . . . . A 16 SER HB3 . 35041 1 79 . 1 . 1 17 17 ARG H H 1 8.037 0.034 . 1 . . . . A 17 ARG H . 35041 1 80 . 1 . 1 17 17 ARG HA H 1 4.163 0.012 . 1 . . . . A 17 ARG HA . 35041 1 81 . 1 . 1 17 17 ARG HB2 H 1 1.735 0.008 . . . . . . A 17 ARG HB2 . 35041 1 82 . 1 . 1 17 17 ARG HB3 H 1 1.653 0.014 . . . . . . A 17 ARG HB3 . 35041 1 83 . 1 . 1 17 17 ARG HG2 H 1 1.529 0.008 . . . . . . A 17 ARG HG2 . 35041 1 84 . 1 . 1 17 17 ARG HG3 H 1 1.483 0.006 . . . . . . A 17 ARG HG3 . 35041 1 85 . 1 . 1 17 17 ARG HD2 H 1 3.028 0.013 . 2 . . . . A 17 ARG HD2 . 35041 1 86 . 1 . 1 17 17 ARG HD3 H 1 3.028 0.013 . 2 . . . . A 17 ARG HD3 . 35041 1 87 . 1 . 1 18 18 ARG H H 1 8.018 0.018 . 1 . . . . A 18 ARG H . 35041 1 88 . 1 . 1 18 18 ARG HA H 1 4.163 0.017 . 1 . . . . A 18 ARG HA . 35041 1 89 . 1 . 1 18 18 ARG HB2 H 1 1.739 0.004 . . . . . . A 18 ARG HB2 . 35041 1 90 . 1 . 1 18 18 ARG HB3 H 1 1.650 0.012 . . . . . . A 18 ARG HB3 . 35041 1 91 . 1 . 1 18 18 ARG HG2 H 1 1.518 0.013 . . . . . . A 18 ARG HG2 . 35041 1 92 . 1 . 1 18 18 ARG HG3 H 1 1.483 0.011 . . . . . . A 18 ARG HG3 . 35041 1 93 . 1 . 1 18 18 ARG HD2 H 1 2.987 0.004 . 2 . . . . A 18 ARG HD2 . 35041 1 94 . 1 . 1 18 18 ARG HD3 H 1 2.987 0.004 . 2 . . . . A 18 ARG HD3 . 35041 1 95 . 1 . 1 19 19 ALA H H 1 8.131 0.005 . 1 . . . . A 19 ALA H . 35041 1 96 . 1 . 1 19 19 ALA HA H 1 4.147 0.002 . 1 . . . . A 19 ALA HA . 35041 1 97 . 1 . 1 19 19 ALA HB1 H 1 1.307 0.002 . 1 . . . . A 19 ALA HB1 . 35041 1 98 . 1 . 1 19 19 ALA HB2 H 1 1.307 0.002 . 1 . . . . A 19 ALA HB2 . 35041 1 99 . 1 . 1 19 19 ALA HB3 H 1 1.307 0.002 . 1 . . . . A 19 ALA HB3 . 35041 1 100 . 1 . 1 20 20 GLN H H 1 8.139 0.004 . 1 . . . . A 20 GLN H . 35041 1 101 . 1 . 1 20 20 GLN HA H 1 4.184 0.003 . 1 . . . . A 20 GLN HA . 35041 1 102 . 1 . 1 20 20 GLN HB2 H 1 1.896 0.028 . 2 . . . . A 20 GLN HB2 . 35041 1 103 . 1 . 1 20 20 GLN HB3 H 1 1.896 0.028 . 2 . . . . A 20 GLN HB3 . 35041 1 104 . 1 . 1 20 20 GLN HG2 H 1 2.231 0.006 . 2 . . . . A 20 GLN HG2 . 35041 1 105 . 1 . 1 20 20 GLN HG3 H 1 2.231 0.006 . 2 . . . . A 20 GLN HG3 . 35041 1 106 . 1 . 1 21 21 ASP H H 1 8.232 0.015 . 1 . . . . A 21 ASP H . 35041 1 107 . 1 . 1 21 21 ASP HA H 1 4.581 0.003 . 1 . . . . A 21 ASP HA . 35041 1 108 . 1 . 1 21 21 ASP HB2 H 1 2.757 0.004 . 2 . . . . A 21 ASP HB2 . 35041 1 109 . 1 . 1 21 21 ASP HB3 H 1 2.757 0.004 . 2 . . . . A 21 ASP HB3 . 35041 1 110 . 1 . 1 22 22 PHE H H 1 8.065 0.034 . 1 . . . . A 22 PHE H . 35041 1 111 . 1 . 1 22 22 PHE HA H 1 4.361 0.004 . 1 . . . . A 22 PHE HA . 35041 1 112 . 1 . 1 22 22 PHE HB2 H 1 2.906 0.005 . 2 . . . . A 22 PHE HB2 . 35041 1 113 . 1 . 1 22 22 PHE HB3 H 1 2.906 0.005 . 2 . . . . A 22 PHE HB3 . 35041 1 114 . 1 . 1 23 23 VAL H H 1 7.804 0.003 . 1 . . . . A 23 VAL H . 35041 1 115 . 1 . 1 23 23 VAL HA H 1 3.782 0.002 . 1 . . . . A 23 VAL HA . 35041 1 116 . 1 . 1 23 23 VAL HB H 1 1.809 0.004 . 1 . . . . A 23 VAL HB . 35041 1 117 . 1 . 1 23 23 VAL HG11 H 1 0.671 0.006 . 2 . . . . A 23 VAL HG11 . 35041 1 118 . 1 . 1 23 23 VAL HG12 H 1 0.671 0.006 . 2 . . . . A 23 VAL HG12 . 35041 1 119 . 1 . 1 23 23 VAL HG13 H 1 0.671 0.006 . 2 . . . . A 23 VAL HG13 . 35041 1 120 . 1 . 1 23 23 VAL HG21 H 1 0.671 0.006 . 2 . . . . A 23 VAL HG21 . 35041 1 121 . 1 . 1 23 23 VAL HG22 H 1 0.671 0.006 . 2 . . . . A 23 VAL HG22 . 35041 1 122 . 1 . 1 23 23 VAL HG23 H 1 0.671 0.006 . 2 . . . . A 23 VAL HG23 . 35041 1 123 . 1 . 1 24 24 GLN H H 1 8.054 0.006 . 1 . . . . A 24 GLN H . 35041 1 124 . 1 . 1 24 24 GLN HA H 1 4.064 0.006 . 1 . . . . A 24 GLN HA . 35041 1 125 . 1 . 1 24 24 GLN HB2 H 1 1.851 0.017 . 2 . . . . A 24 GLN HB2 . 35041 1 126 . 1 . 1 24 24 GLN HB3 H 1 1.851 0.017 . 2 . . . . A 24 GLN HB3 . 35041 1 127 . 1 . 1 24 24 GLN HG2 H 1 2.144 0.011 . 2 . . . . A 24 GLN HG2 . 35041 1 128 . 1 . 1 24 24 GLN HG3 H 1 2.144 0.011 . 2 . . . . A 24 GLN HG3 . 35041 1 129 . 1 . 1 25 25 TRP H H 1 7.995 0.006 . 1 . . . . A 25 TRP H . 35041 1 130 . 1 . 1 25 25 TRP HA H 1 4.385 0.010 . 1 . . . . A 25 TRP HA . 35041 1 131 . 1 . 1 25 25 TRP HB2 H 1 2.934 0.009 . 2 . . . . A 25 TRP HB2 . 35041 1 132 . 1 . 1 25 25 TRP HB3 H 1 2.934 0.009 . 2 . . . . A 25 TRP HB3 . 35041 1 133 . 1 . 1 26 26 LEU H H 1 7.909 0.011 . 1 . . . . A 26 LEU H . 35041 1 134 . 1 . 1 26 26 LEU HA H 1 4.260 0.004 . 1 . . . . A 26 LEU HA . 35041 1 135 . 1 . 1 26 26 LEU HB2 H 1 1.374 0.043 . 2 . . . . A 26 LEU HB2 . 35041 1 136 . 1 . 1 26 26 LEU HB3 H 1 1.374 0.043 . 2 . . . . A 26 LEU HB3 . 35041 1 137 . 1 . 1 26 26 LEU HG H 1 1.355 0.030 . 1 . . . . A 26 LEU HG . 35041 1 138 . 1 . 1 26 26 LEU HD11 H 1 0.717 0.005 . . . . . . A 26 LEU HD11 . 35041 1 139 . 1 . 1 26 26 LEU HD12 H 1 0.717 0.005 . . . . . . A 26 LEU HD12 . 35041 1 140 . 1 . 1 26 26 LEU HD13 H 1 0.717 0.005 . . . . . . A 26 LEU HD13 . 35041 1 141 . 1 . 1 26 26 LEU HD21 H 1 0.694 0.000 . . . . . . A 26 LEU HD21 . 35041 1 142 . 1 . 1 26 26 LEU HD22 H 1 0.694 0.000 . . . . . . A 26 LEU HD22 . 35041 1 143 . 1 . 1 26 26 LEU HD23 H 1 0.694 0.000 . . . . . . A 26 LEU HD23 . 35041 1 144 . 1 . 1 27 27 MET H H 1 7.913 0.007 . 1 . . . . A 27 MET H . 35041 1 145 . 1 . 1 27 27 MET HA H 1 4.209 0.003 . 1 . . . . A 27 MET HA . 35041 1 146 . 1 . 1 27 27 MET HB2 H 1 1.948 0.012 . . . . . . A 27 MET HB2 . 35041 1 147 . 1 . 1 27 27 MET HB3 H 1 1.875 0.007 . . . . . . A 27 MET HB3 . 35041 1 148 . 1 . 1 27 27 MET HG2 H 1 2.482 0.017 . 2 . . . . A 27 MET HG2 . 35041 1 149 . 1 . 1 27 27 MET HG3 H 1 2.482 0.017 . 2 . . . . A 27 MET HG3 . 35041 1 150 . 1 . 1 28 28 ASN H H 1 7.920 0.004 . 1 . . . . A 28 ASN H . 35041 1 151 . 1 . 1 28 28 ASN HA H 1 4.507 0.006 . 1 . . . . A 28 ASN HA . 35041 1 152 . 1 . 1 28 28 ASN HB2 H 1 3.228 0.005 . . . . . . A 28 ASN HB2 . 35041 1 153 . 1 . 1 28 28 ASN HB3 H 1 3.135 0.006 . . . . . . A 28 ASN HB3 . 35041 1 154 . 1 . 1 29 29 THR H H 1 7.569 0.002 . 1 . . . . A 29 THR H . 35041 1 155 . 1 . 1 29 29 THR HA H 1 4.114 0.006 . 1 . . . . A 29 THR HA . 35041 1 156 . 1 . 1 29 29 THR HB H 1 4.066 0.001 . 1 . . . . A 29 THR HB . 35041 1 157 . 1 . 1 29 29 THR HG21 H 1 1.023 0.016 . 1 . . . . A 29 THR HG21 . 35041 1 158 . 1 . 1 29 29 THR HG22 H 1 1.023 0.016 . 1 . . . . A 29 THR HG22 . 35041 1 159 . 1 . 1 29 29 THR HG23 H 1 1.023 0.016 . 1 . . . . A 29 THR HG23 . 35041 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 35041 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _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 ; # Number of dimensions 2 # Number of peaks 323 1 4.460 8.780 1 U 0 0 - 0 1 2 0 2 4.301 8.679 1 U 1.44e+07 0 e 0 4 7 0 3 3.895 8.380 1 U 3.27e+07 0 e 0 9 10 0 4 4.673 8.157 1 U 2.06e+06 0 e 0 27 30 0 5 4.596 8.284 1 U 1.02e+07 0 e 0 15 18 0 6 4.278 8.214 1 U -3.79e+05 0 e 0 23 26 0 7 4.180 8.142 1 U -5.24e+07 0 e 0 79 80 0 8 4.550 8.118 1 U 3e+07 0 e 0 55 58 0 9 4.220 7.997 1 U -2.58e+09 0 e 0 19 21 0 10 4.241 7.948 1 U -2.47e+05 0 e 0 11 13 0 11 4.313 7.992 1 U 3.1e+08 0 e 0 59 60 0 12 4.131 8.017 1 U -2.01e+09 0 e 0 35 38 0 13 4.109 7.567 1 U 0 0 - 0 115 117 0 14 2.507 7.914 1 U 6.3e+06 0 e 0 110 109 0 15 2.136 8.056 1 U 7.18e+06 0 e 0 96 94 0 16 4.260 7.797 1 U 6.41e+06 0 e 0 45 48 0 17 4.034 7.881 1 U 4.55e+08 0 e 0 39 40 0 18 1.745 8.000 1 U 3.07e+06 0 e 0 70 74 0 19 1.543 8.014 1 U 7.29e+07 0 e 0 65 67 0 20 0.751 7.850 1 U 8.34e+07 0 e 0 53 51 0 21 0.694 7.905 1 U 2.63e+05 0 e 0 105 102 0 22 3.782 7.802 1 U 6.52e+06 0 e 0 89 91 0 23 2.238 8.131 1 U 2.34e+05 0 e 0 82 80 0 24 4.516 7.924 1 U 2.4e+07 0 e 0 111 114 0 25 2.990 7.994 1 U 6.91e+07 0 e 0 32 34 0 26 2.944 7.996 1 U -5.89e+07 0 e 0 99 98 0 27 2.900 8.080 1 U 5.22e+07 0 e 0 88 87 0 28 4.578 8.225 1 U 2.21e+07 0 e 0 83 84 0 29 2.322 8.672 1 U 0 0 - 0 8 7 0 30 2.045 8.672 1 U 0 0 - 0 5 7 0 31 1.941 8.674 1 U 0 0 - 0 6 7 0 32 4.321 1.964 1 U 4.83e+06 0 e 0 4 6 0 33 4.327 2.322 1 U 0 0 - 0 4 8 0 34 4.319 2.073 1 U 0 0 - 0 4 5 0 35 2.308 2.084 1 U 6.34e+07 0 e 0 8 5 0 36 2.302 1.966 1 U 1.91e+06 0 e 0 8 6 0 37 4.314 8.386 1 U 5.4e+07 0 e 0 4 10 0 38 4.038 7.952 1 U 9.4e+05 0 e 0 12 13 0 39 1.022 7.955 1 U 3.55e+06 0 e 0 14 13 0 40 4.227 4.035 1 U 2.06e+07 0 e 0 11 12 0 41 4.231 1.028 1 U 1.92e+08 0 e 0 11 14 0 42 4.034 1.029 1 U 2.97e+07 0 e 0 12 14 0 43 3.038 8.286 1 U 3.78e+07 0 e 0 16 18 0 44 2.944 8.285 1 U 9.52e+06 0 e 0 17 18 0 45 4.093 7.993 1 U -1.73e+06 0 e 0 20 21 0 46 4.635 3.053 1 U 7.12e+06 0 e 0 15 16 0 47 4.637 2.938 1 U 1.16e+07 0 e 0 15 17 0 48 3.030 2.918 1 U 5.35e+07 0 e 0 16 17 0 49 4.162 1.086 1 U 1.34e+07 0 e 0 19 22 0 50 4.092 1.083 1 U 4.3e+07 0 e 0 20 22 0 51 4.214 4.127 1 U 7.3e+07 0 e 0 19 20 0 52 1.089 7.991 1 U 9.28e+06 0 e 0 22 21 0 53 3.808 8.215 1 U 9.19e+06 0 e 0 24 26 0 54 3.759 8.208 1 U 1.54e+07 0 e 0 25 26 0 55 4.279 3.788 1 U 2.5e+08 0 e 0 23 24 0 56 4.277 3.752 1 U -1.91e+07 0 e 0 23 25 0 57 3.802 3.732 1 U -7.14e+05 0 e 0 24 25 0 58 2.623 8.170 1 U 2.63e+06 0 e 0 29 30 0 59 2.665 8.168 1 U 3.71e+06 0 e 0 28 30 0 60 4.679 2.635 1 U 5.56e+06 0 e 0 27 29 0 61 4.680 2.658 1 U 7.62e+05 0 e 0 27 28 0 62 4.300 2.923 1 U -2.08e+07 0 e 0 31 33 0 63 4.304 2.981 1 U 6.44e+07 0 e 0 31 32 0 64 4.295 7.979 1 U 2.29e+07 0 e 0 31 34 0 65 2.928 7.994 1 U 9.54e+07 0 e 0 33 34 0 66 2.966 7.803 1 U 4.42e+07 0 e 0 46 48 0 67 2.765 7.800 1 U 2.37e+07 0 e 0 47 48 0 68 4.266 2.947 1 U 2.27e+07 0 e 0 45 46 0 69 4.263 2.759 1 U 1.05e+07 0 e 0 45 47 0 70 2.960 2.760 1 U 1.61e+08 0 e 0 46 47 0 71 1.460 7.845 1 U 2.92e+07 0 e 0 52 51 0 72 1.394 7.864 1 U 4.12e+07 0 e 0 50 51 0 73 0.723 7.922 1 U 5.95e+07 0 e 0 104 102 0 74 3.990 1.406 1 U 3.81e+07 0 e 0 49 52 0 75 3.995 1.374 1 U 5e+07 0 e 0 49 50 0 76 3.991 0.736 1 U 1.8e+08 0 e 0 49 53 0 77 3.993 0.694 1 U -1.74e+06 0 e 0 49 54 0 78 1.448 0.754 1 U 1.52e+08 0 e 0 52 53 0 79 1.450 0.723 1 U 4.04e+05 0 e 0 52 54 0 80 1.399 0.751 1 U 4.72e+07 0 e 0 50 53 0 81 1.397 0.726 1 U -7.25e+07 0 e 0 50 54 0 82 1.597 7.879 1 U 3.13e+07 0 e 0 41 40 0 83 1.523 7.860 1 U 7.73e+07 0 e 0 42 40 0 84 1.157 7.875 1 U 0 0 - 0 44 40 0 85 4.001 2.865 1 U 1.33e+06 0 e 0 39 43 0 86 4.018 1.606 1 U 2.52e+07 0 e 0 39 41 0 87 4.017 1.506 1 U 3.63e+08 0 e 0 39 42 0 88 4.023 1.152 1 U 1.65e+07 0 e 0 39 44 0 89 2.823 1.596 1 U 2.27e+07 0 e 0 43 41 0 90 2.814 1.545 1 U 2.35e+07 0 e 0 43 42 0 91 2.819 1.149 1 U 2.92e+07 0 e 0 43 44 0 92 1.600 1.145 1 U 7.16e+07 0 e 0 41 44 0 93 1.545 1.149 1 U -3.49e+05 0 e 0 42 44 0 94 4.139 3.787 1 U 3.02e+07 0 e 0 35 36 0 95 4.140 3.722 1 U 5.27e+06 0 e 0 35 37 0 96 3.766 3.724 1 U 1.66e+10 0 e 0 36 37 0 97 3.235 7.925 1 U 1.59e+07 0 e 0 112 114 0 98 3.138 7.925 1 U 2.12e+07 0 e 0 113 114 0 99 4.503 3.227 1 U 2.8e+07 0 e 0 111 112 0 100 4.502 3.127 1 U 3.52e+07 0 e 0 111 113 0 101 3.223 3.141 1 U 3.82e+08 0 e 0 112 113 0 102 2.764 8.121 1 U 2.27e+07 0 e 0 57 58 0 103 4.546 2.757 1 U 1.82e+05 0 e 0 55 57 0 104 1.811 0.668 1 U 2.89e+07 0 e 0 90 92 0 105 3.782 0.665 1 U 1.64e+07 0 e 0 89 92 0 106 3.785 1.811 1 U 2.26e+08 0 e 0 89 90 0 107 1.811 7.807 1 U 2.18e+07 0 e 0 90 91 0 108 0.679 7.807 1 U 2.06e+07 0 e 0 92 91 0 109 4.150 8.130 1 U 1.67e+08 0 e 0 76 77 0 110 1.309 8.129 1 U 4.24e+07 0 e 0 78 77 0 111 4.149 1.304 1 U 5.42e+07 0 e 0 76 78 0 112 1.886 8.139 1 U 2.93e+07 0 e 0 81 80 0 113 2.224 1.880 1 U 1.38e+07 0 e 0 82 81 0 114 4.187 2.230 1 U 1.44e+07 0 e 0 79 82 0 115 4.182 1.880 1 U -2.38e+07 0 e 0 79 81 0 116 1.003 7.572 1 U 6.94e+06 0 e 0 118 117 0 117 4.066 7.567 1 U 0 0 - 0 116 117 0 118 4.120 1.043 1 U -8.13e+07 0 e 0 115 118 0 119 4.065 1.023 1 U 1.1e+05 0 e 0 116 118 0 120 4.452 8.674 1 U 9.29e+06 0 e 0 1 7 0 121 4.461 3.793 1 U 0 0 - 0 1 3 0 122 3.798 8.775 1 U 0 0 - 0 3 2 0 123 4.204 7.917 1 U 9.57e+08 0 e 0 106 109 0 124 1.937 7.916 1 U 4.97e+07 0 e 0 107 109 0 125 1.867 7.919 1 U 1.59e+07 0 e 0 108 109 0 126 4.208 2.487 1 U 2.72e+06 0 e 0 106 110 0 127 4.214 1.955 1 U 1.16e+08 0 e 0 106 107 0 128 4.210 1.879 1 U 1.48e+07 0 e 0 106 108 0 129 2.465 1.969 1 U 2.32e+07 0 e 0 110 107 0 130 2.469 1.886 1 U 1.68e+06 0 e 0 110 108 0 131 1.942 1.877 1 U 5.47e+08 0 e 0 107 108 0 132 1.843 8.052 1 U 4.32e+07 0 e 0 95 94 0 133 4.055 8.055 1 U 1.31e+08 0 e 0 93 94 0 134 4.069 2.160 1 U 0 0 - 0 93 96 0 135 4.067 1.867 1 U 2.29e+07 0 e 0 93 95 0 136 2.137 1.867 1 U 2.54e+07 0 e 0 96 95 0 137 3.767 7.999 1 U 1.9e+07 0 e 0 61 60 0 138 4.300 3.793 1 U 2.71e+07 0 e 0 59 61 0 139 1.488 8.026 1 U -2.8e+07 0 e 0 66 67 0 140 1.734 8.023 1 U 7.37e+07 0 e 0 63 67 0 141 1.663 8.028 1 U -2.06e+07 0 e 0 64 67 0 142 1.660 8.007 1 U 7.34e+05 0 e 0 71 74 0 143 1.546 8.008 1 U -2.65e+05 0 e 0 72 74 0 144 1.498 8.000 1 U -1.48e+09 0 e 0 73 74 0 145 4.176 8.147 1 U 3.98e+07 0 e 0 62 67 0 146 4.154 8.007 1 U 1.05e+09 0 e 0 69 74 0 147 4.151 3.002 1 U 7.88e+06 0 e 0 62 68 0 148 4.179 2.990 1 U 1.84e+07 0 e 0 69 75 0 149 4.174 1.737 1 U 8.91e+05 0 e 0 62 63 0 150 4.142 1.738 1 U 3.73e+08 0 e 0 69 70 0 151 4.174 1.647 1 U 1.8e+08 0 e 0 62 64 0 152 4.148 1.642 1 U -9.91e+05 0 e 0 69 71 0 153 4.173 1.524 1 U -1.12e+06 0 e 0 62 65 0 154 4.174 1.490 1 U 1.6e+07 0 e 0 62 66 0 155 4.148 1.521 1 U 1.29e+05 0 e 0 69 72 0 156 4.148 1.488 1 U -1.2e+06 0 e 0 69 73 0 157 3.033 1.740 1 U 3.35e+06 0 e 0 68 63 0 158 3.038 1.636 1 U 6.76e+06 0 e 0 68 64 0 159 3.035 1.509 1 U 2.25e+06 0 e 0 68 72 0 160 3.032 1.473 1 U 3.19e+07 0 e 0 68 66 0 161 2.982 1.743 1 U 2.63e+07 0 e 0 75 70 0 162 2.990 1.627 1 U 1.99e+07 0 e 0 75 71 0 163 2.982 1.508 1 U 1.29e+07 0 e 0 75 72 0 164 2.990 1.467 1 U 1.13e+07 0 e 0 75 73 0 165 1.742 1.646 1 U 2.16e+08 0 e 0 70 71 0 166 1.727 1.638 1 U 2.62e+08 0 e 0 63 64 0 167 1.736 1.526 1 U 5.96e+07 0 e 0 63 65 0 168 1.732 1.479 1 U 4.83e+08 0 e 0 63 66 0 169 1.738 1.522 1 U -1.81e+08 0 e 0 70 72 0 170 1.737 1.493 1 U -1.11e+08 0 e 0 70 73 0 171 1.669 1.524 1 U -4.33e+08 0 e 0 64 65 0 172 1.672 1.484 1 U -9.34e+09 0 e 0 64 66 0 173 1.664 1.504 1 U 1.02e+10 0 e 0 71 72 0 174 1.662 1.476 1 U 3.31e+09 0 e 0 71 73 0 175 3.993 7.847 1 U -2.33e+05 0 e 0 49 51 0 176 1.380 7.906 1 U -4.86e+06 0 e 0 101 102 0 177 1.403 7.900 1 U 3.72e+04 0 e 0 103 102 0 178 1.372 0.716 1 U 5.7e+08 0 e 0 101 104 0 179 1.398 0.718 1 U -4.97e+08 0 e 0 103 104 0 180 4.265 0.710 1 U 4.53e+07 0 e 0 100 104 0 181 4.255 1.313 1 U -1.11e+07 0 e 0 100 101 0 182 4.256 1.299 1 U -2.45e+06 0 e 0 100 103 0 183 0.712 7.851 1 U -2.67e+07 0 e 0 54 51 0 184 2.762 8.228 1 U 2.74e+07 0 e 0 85 84 0 185 4.583 2.759 1 U 1e+08 0 e 0 83 85 0 186 4.399 8.002 1 U -1.48e+05 0 e 0 97 98 0 187 4.361 2.907 1 U 8.63e+07 0 e 0 86 88 0 188 4.357 8.080 1 U 1.83e+07 0 e 0 86 87 0 189 4.378 2.925 1 U -3.27e+06 0 e 0 97 99 0 190 4.259 7.926 1 U -8.65e+08 0 e 0 100 102 0 191 4.163 1.957 1 U 3.1e+05 0 e 0 62 81 0 192 3.715 8.017 1 U 1.43e+05 0 e 0 37 38 0 193 3.908 7.943 1 U 5.74e+08 0 e 0 9 13 0 194 4.229 8.289 1 U 3.18e+07 0 e 0 11 18 0 195 4.030 8.280 1 U 6.53e+06 0 e 0 12 18 0 196 4.599 8.000 1 U 8.45e+07 0 e 0 15 21 0 197 8.290 7.996 1 U 1.17e+07 0 e 0 18 21 0 198 4.223 8.209 1 U 3.1e+06 0 e 0 19 26 0 199 4.117 8.221 1 U 1.34e+06 0 e 0 20 26 0 200 8.232 8.006 1 U 1.84e+07 0 e 0 26 21 0 201 4.262 8.167 1 U 5.22e+07 0 e 0 19 30 0 202 8.196 8.001 1 U 1.21e+07 0 e 0 30 21 0 203 4.209 7.982 1 U -1.23e+07 0 e 0 19 34 0 204 4.217 2.982 1 U -5.23e+07 0 e 0 19 32 0 205 4.216 2.947 1 U 4.13e+05 0 e 0 19 33 0 206 4.275 8.165 1 U -1.72e+07 0 e 0 23 30 0 207 8.214 8.170 1 U 2.46e+09 0 e 0 26 30 0 208 4.271 7.996 1 U 2.41e+05 0 e 0 23 34 0 209 7.999 8.214 1 U 2.29e+07 0 e 0 34 26 0 210 4.278 8.005 1 U 8.53e+07 0 e 0 23 38 0 211 4.270 3.787 1 U 5.98e+07 0 e 0 23 36 0 212 4.276 3.735 1 U 8.04e+04 0 e 0 23 37 0 213 4.275 7.890 1 U -3.36e+08 0 e 0 23 40 0 214 4.730 8.002 1 U 6.19e+06 0 e 0 27 34 0 215 8.177 7.989 1 U 6.94e+05 0 e 0 30 34 0 216 4.726 8.009 1 U 9.86e+06 0 e 0 27 38 0 217 8.180 7.989 1 U 1.05e+05 0 e 0 30 38 0 218 4.732 7.889 1 U 4.34e+08 0 e 0 27 40 0 219 4.741 1.629 1 U 1.38e+08 0 e 0 27 41 0 220 4.309 7.999 1 U -2.9e+09 0 e 0 31 38 0 221 8.036 7.984 1 U 3.8e+09 0 e 0 38 34 0 222 4.315 7.867 1 U 1.91e+08 0 e 0 31 40 0 223 2.993 7.994 1 U -4.21e+07 0 e 0 32 38 0 224 2.925 8.005 1 U 1.6e+07 0 e 0 33 38 0 225 7.970 7.873 1 U 4.69e+09 0 e 0 34 40 0 226 4.299 7.800 1 U -1.04e+07 0 e 0 31 48 0 227 4.306 2.942 1 U 1.84e+07 0 e 0 31 46 0 228 4.302 2.757 1 U 3e+06 0 e 0 31 47 0 229 4.305 7.863 1 U -2.35e+08 0 e 0 31 51 0 230 4.141 7.865 1 U 7.98e+08 0 e 0 35 40 0 231 3.781 7.871 1 U 1.31e+06 0 e 0 36 40 0 232 7.815 8.005 1 U 5.99e+06 0 e 0 40 38 0 233 4.145 7.865 1 U -1.51e+07 0 e 0 35 51 0 234 4.151 1.411 1 U 2.6e+06 0 e 0 35 50 0 235 8.005 7.804 1 U 6.13e+06 0 e 0 38 48 0 236 4.027 7.804 1 U 2.07e+07 0 e 0 39 48 0 237 7.852 7.807 1 U 1.19e+09 0 e 0 40 48 0 238 1.610 7.804 1 U 4.37e+06 0 e 0 41 48 0 239 4.011 7.845 1 U -7.31e+05 0 e 0 39 51 0 240 7.885 7.853 1 U 4.69e+09 0 e 0 40 51 0 241 4.023 8.115 1 U 1.29e+07 0 e 0 39 58 0 242 4.541 2.866 1 U 1.86e+07 0 e 0 55 56 0 243 4.024 2.862 1 U 4.7e+07 0 e 0 39 56 0 244 2.842 8.131 1 U 2.05e+05 0 e 0 56 58 0 245 4.037 7.992 1 U -3.44e+03 0 e 0 39 60 0 246 4.155 8.116 1 U -2.71e+07 0 e 0 35 58 0 247 2.943 7.837 1 U 1.46e+07 0 e 0 46 51 0 248 2.752 7.850 1 U 2.04e+06 0 e 0 47 51 0 249 4.247 7.859 1 U 6.94e+07 0 e 0 45 51 0 250 7.801 7.853 1 U 4.69e+09 0 e 0 48 51 0 251 8.091 7.793 1 U 2.98e+06 0 e 0 58 48 0 252 4.267 7.999 1 U 5.39e+09 0 e 0 45 60 0 253 4.260 3.789 1 U -2.31e+08 0 e 0 45 61 0 254 4.264 8.016 1 U 8.28e+07 0 e 0 45 67 0 255 1.440 8.121 1 U 1.02e+08 0 e 0 52 58 0 256 3.993 8.121 1 U 2.33e+07 0 e 0 49 58 0 257 7.849 8.121 1 U 3.28e+07 0 e 0 51 58 0 258 7.958 7.859 1 U 4.69e+09 0 e 0 60 51 0 259 3.993 1.723 1 U 4.58e+07 0 e 0 49 63 0 260 4.000 1.638 1 U 1.41e+07 0 e 0 49 64 0 261 4.000 8.031 1 U 1.2e+07 0 e 0 49 67 0 262 3.997 8.050 1 U -2e+08 0 e 0 49 74 0 263 2.742 7.996 1 U 3.76e+06 0 e 0 57 60 0 264 2.849 7.988 1 U -1.34e+06 0 e 0 56 60 0 265 4.540 7.994 1 U 5.25e+06 0 e 0 55 60 0 266 8.106 8.005 1 U 3.8e+09 0 e 0 58 60 0 267 4.557 8.016 1 U 7.89e+05 0 e 0 55 74 0 268 8.113 8.024 1 U 3.8e+09 0 e 0 58 67 0 269 4.549 8.132 1 U 2.71e+06 0 e 0 55 77 0 270 4.546 1.514 1 U -3.91e+04 0 e 0 55 72 0 271 4.549 1.477 1 U 1.96e+08 0 e 0 55 73 0 272 4.294 8.016 1 U -1.39e+07 0 e 0 59 67 0 273 3.775 8.039 1 U 1.08e+08 0 e 0 61 67 0 274 8.024 8.028 1 U 3.8e+09 0 e 0 67 60 0 275 8.028 8.028 1 U 3.8e+09 0 e 0 74 60 0 276 4.294 8.138 1 U -4.4e+07 0 e 0 59 77 0 277 4.301 1.309 1 U 3.56e+07 0 e 0 59 78 0 278 4.296 8.138 1 U 5.93e+07 0 e 0 59 80 0 279 1.663 8.000 1 U -4.06e+06 0 e 0 64 74 0 280 1.750 7.999 1 U 535 0 e 0 63 74 0 281 4.146 8.024 1 U 2.46e+08 0 e 0 62 74 0 282 8.024 8.029 1 U 3.8e+09 0 e 0 74 67 0 283 8.060 8.120 1 U 2.46e+09 0 e 0 67 77 0 284 4.148 1.875 1 U 1.78e+07 0 e 0 62 81 0 285 4.148 8.232 1 U 2.63e+07 0 e 0 62 84 0 286 4.186 8.130 1 U 1.45e+07 0 e 0 69 77 0 287 1.732 8.131 1 U 1.92e+08 0 e 0 70 77 0 288 1.648 8.127 1 U -2.29e+06 0 e 0 71 77 0 289 8.041 8.128 1 U 2.46e+09 0 e 0 74 77 0 290 8.050 8.141 1 U 2.46e+09 0 e 0 74 80 0 291 4.185 8.229 1 U 1.43e+07 0 e 0 69 84 0 292 4.179 2.754 1 U 1.48e+06 0 e 0 69 85 0 293 1.307 8.144 1 U 1.08e+06 0 e 0 78 80 0 294 4.144 8.138 1 U -1.06e+07 0 e 0 76 80 0 295 8.135 8.140 1 U 2.46e+09 0 e 0 80 77 0 296 4.146 8.229 1 U -8.59e+06 0 e 0 76 84 0 297 8.134 8.227 1 U 1.15e+09 0 e 0 77 84 0 298 1.896 8.230 1 U 1.18e+07 0 e 0 81 84 0 299 4.187 8.211 1 U 5.1e+07 0 e 0 79 84 0 300 8.232 8.142 1 U 2.46e+09 0 e 0 84 80 0 301 2.752 8.077 1 U 1.27e+07 0 e 0 85 87 0 302 4.584 8.083 1 U 1.44e+07 0 e 0 83 87 0 303 2.911 7.809 1 U 1.12e+04 0 e 0 88 91 0 304 4.366 7.806 1 U 8.06e+07 0 e 0 86 91 0 305 7.802 7.989 1 U 3.9e+06 0 e 0 91 87 0 306 4.579 7.798 1 U 2.58e+06 0 e 0 83 91 0 307 1.802 8.055 1 U -1.29e+07 0 e 0 90 94 0 308 3.780 8.043 1 U 4.02e+07 0 e 0 89 94 0 309 8.063 7.802 1 U 1.73e+06 0 e 0 94 91 0 310 1.826 8.001 1 U -1.43e+06 0 e 0 95 98 0 311 8.273 8.080 1 U 2.46e+09 0 e 0 84 87 0 312 3.106 8.843 1 U 5.65e+06 0 e 0 0 0 0 313 4.067 7.986 1 U 1.55e+07 0 e 0 93 98 0 314 8.053 7.988 1 U 3.8e+09 0 e 0 94 98 0 315 4.379 7.887 1 U 4.53e+08 0 e 0 97 102 0 316 7.994 7.911 1 U 4.69e+09 0 e 0 98 102 0 317 1.395 7.896 1 U 7.87e+06 0 e 0 103 109 0 318 4.265 7.921 1 U 2.68e+08 0 e 0 100 109 0 319 7.911 7.916 1 U 4.69e+09 0 e 0 102 109 0 320 1.937 7.916 1 U -4.7e+07 0 e 0 107 114 0 321 1.867 7.915 1 U -2.07e+06 0 e 0 108 114 0 322 4.209 7.917 1 U -1.47e+06 0 e 0 106 114 0 323 7.909 7.917 1 U 4.69e+09 0 e 0 109 114 0 ; 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 . 'not observed' 6132.234 Hz . . . 4.76 . . 35041 1 2 . . H 1 H . aliased 6132.234 Hz . . . 4.76 . . 35041 1 stop_ save_