data_35037 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35037 _Entry.Title ; Solution structure of Glucagon peptide in DMSO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-02-20 _Entry.Accession_date 2026-02-20 _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. . . . 35037 2 M. Buonocore M. . . . 35037 3 A.M. D'Ursi A.M. . . . 35037 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Glucagon . 35037 HORMONE . 35037 diabetes . 35037 'hormone peptide' . 35037 pancreas . 35037 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35037 spectral_peak_list 1 35037 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 157 35037 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 . 35037 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 28UX 'BMRB Entry Tracking System' 35037 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35037 _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. . . . 35037 1 2 M. Macis M. . . . 35037 1 3 M. Buonocore M. . . . 35037 1 4 A. Ricci A. . . . 35037 1 5 . "D'Ursi, A.M." . . . . 35037 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35037 _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 . . . . . . 35037 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35037 _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 . 35037 1 2 . SER . 35037 1 3 . GLN . 35037 1 4 . GLY . 35037 1 5 . THR . 35037 1 6 . PHE . 35037 1 7 . THR . 35037 1 8 . SER . 35037 1 9 . ASP . 35037 1 10 . TYR . 35037 1 11 . SER . 35037 1 12 . LYS . 35037 1 13 . TYR . 35037 1 14 . LEU . 35037 1 15 . ASP . 35037 1 16 . SER . 35037 1 17 . ARG . 35037 1 18 . ARG . 35037 1 19 . ALA . 35037 1 20 . GLN . 35037 1 21 . ASP . 35037 1 22 . PHE . 35037 1 23 . VAL . 35037 1 24 . GLN . 35037 1 25 . TRP . 35037 1 26 . LEU . 35037 1 27 . MET . 35037 1 28 . ASN . 35037 1 29 . THR . 35037 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 35037 1 . SER 2 2 35037 1 . GLN 3 3 35037 1 . GLY 4 4 35037 1 . THR 5 5 35037 1 . PHE 6 6 35037 1 . THR 7 7 35037 1 . SER 8 8 35037 1 . ASP 9 9 35037 1 . TYR 10 10 35037 1 . SER 11 11 35037 1 . LYS 12 12 35037 1 . TYR 13 13 35037 1 . LEU 14 14 35037 1 . ASP 15 15 35037 1 . SER 16 16 35037 1 . ARG 17 17 35037 1 . ARG 18 18 35037 1 . ALA 19 19 35037 1 . GLN 20 20 35037 1 . ASP 21 21 35037 1 . PHE 22 22 35037 1 . VAL 23 23 35037 1 . GLN 24 24 35037 1 . TRP 25 25 35037 1 . LEU 26 26 35037 1 . MET 27 27 35037 1 . ASN 28 28 35037 1 . THR 29 29 35037 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 35037 _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 . . . . . . . . . . . . . 35037 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 35037 _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' . . . . . . . . . . . . . . . . 35037 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35037 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 % [U-100% 2H] DMSO, 56 mg/mL Threalose dihydrate, 6 mg/mL Sulfuric acid, DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 . . . . 35037 1 2 DMSO '[U-100% 2H]' . . . . . . 100 . . % . . . . 35037 1 3 'Threalose dihydrate' 'natural abundance' . . . . . . 56 . . mg/mL . . . . 35037 1 4 'Sulfuric acid' 'natural abundance' . . . . . . 6 . . mg/mL . . . . 35037 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 35037 _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 pH 2.5 . pH 35037 1 pressure 1 . Pa 35037 1 temperature 300 0.5 K 35037 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35037 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . . 35037 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35037 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35037 _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' . . 35037 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35037 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35037 _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.' . . 35037 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 35037 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 35037 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 35037 _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 DRX . 600 . . . 35037 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 35037 _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 . . . . . . . . . . . . . . . . . 35037 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35037 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 35037 _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 0.00 internal indirect 1.0 . . . . . 35037 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 35037 _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' . . . 35037 1 2 '2D 1H-1H TOCSY' . . . 35037 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 1 1 HIS H H 1 8.279 0.003 . 1 . . . . A 1 HIS H . 35037 1 2 . 1 . 1 1 1 HIS HA H 1 4.181 0.002 . 1 . . . . A 1 HIS HA . 35037 1 3 . 1 . 1 1 1 HIS HB2 H 1 3.221 0.003 . 2 . . . . A 1 HIS HB2 . 35037 1 4 . 1 . 1 1 1 HIS HB3 H 1 3.221 0.003 . 2 . . . . A 1 HIS HB3 . 35037 1 5 . 1 . 1 2 2 SER H H 1 8.705 0.001 . 1 . . . . A 2 SER H . 35037 1 6 . 1 . 1 2 2 SER HA H 1 4.400 0.001 . 1 . . . . A 2 SER HA . 35037 1 7 . 1 . 1 2 2 SER HB2 H 1 3.686 0.007 . . . . . . A 2 SER HB2 . 35037 1 8 . 1 . 1 2 2 SER HB3 H 1 3.642 0.004 . . . . . . A 2 SER HB3 . 35037 1 9 . 1 . 1 3 3 GLN H H 1 8.510 0.001 . 1 . . . . A 3 GLN H . 35037 1 10 . 1 . 1 3 3 GLN HA H 1 4.314 0.004 . 1 . . . . A 3 GLN HA . 35037 1 11 . 1 . 1 3 3 GLN HB2 H 1 1.925 0.014 . . . . . . A 3 GLN HB2 . 35037 1 12 . 1 . 1 3 3 GLN HB3 H 1 1.805 0.010 . . . . . . A 3 GLN HB3 . 35037 1 13 . 1 . 1 3 3 GLN HG2 H 1 2.160 0.008 . 2 . . . . A 3 GLN HG2 . 35037 1 14 . 1 . 1 3 3 GLN HG3 H 1 2.160 0.008 . 2 . . . . A 3 GLN HG3 . 35037 1 15 . 1 . 1 4 4 GLY H H 1 8.157 0.006 . 1 . . . . A 4 GLY H . 35037 1 16 . 1 . 1 4 4 GLY HA2 H 1 3.812 0.003 . . . . . . A 4 GLY HA2 . 35037 1 17 . 1 . 1 4 4 GLY HA3 H 1 3.737 0.007 . . . . . . A 4 GLY HA3 . 35037 1 18 . 1 . 1 5 5 THR H H 1 7.770 0.005 . 1 . . . . A 5 THR H . 35037 1 19 . 1 . 1 5 5 THR HA H 1 4.225 0.002 . 1 . . . . A 5 THR HA . 35037 1 20 . 1 . 1 5 5 THR HB H 1 3.910 0.002 . 1 . . . . A 5 THR HB . 35037 1 21 . 1 . 1 5 5 THR HG21 H 1 0.973 0.008 . 1 . . . . A 5 THR HG21 . 35037 1 22 . 1 . 1 5 5 THR HG22 H 1 0.973 0.008 . 1 . . . . A 5 THR HG22 . 35037 1 23 . 1 . 1 5 5 THR HG23 H 1 0.973 0.008 . 1 . . . . A 5 THR HG23 . 35037 1 24 . 1 . 1 6 6 PHE H H 1 8.058 0.023 . 1 . . . . A 6 PHE H . 35037 1 25 . 1 . 1 6 6 PHE HA H 1 4.628 0.005 . 1 . . . . A 6 PHE HA . 35037 1 26 . 1 . 1 6 6 PHE HB2 H 1 3.075 0.006 . . . . . . A 6 PHE HB2 . 35037 1 27 . 1 . 1 6 6 PHE HB3 H 1 2.827 0.007 . . . . . . A 6 PHE HB3 . 35037 1 28 . 1 . 1 7 7 THR H H 1 7.998 0.013 . 1 . . . . A 7 THR H . 35037 1 29 . 1 . 1 7 7 THR HA H 1 4.293 0.004 . 1 . . . . A 7 THR HA . 35037 1 30 . 1 . 1 7 7 THR HB H 1 3.951 0.007 . 1 . . . . A 7 THR HB . 35037 1 31 . 1 . 1 7 7 THR HG21 H 1 1.036 0.004 . 1 . . . . A 7 THR HG21 . 35037 1 32 . 1 . 1 7 7 THR HG22 H 1 1.036 0.004 . 1 . . . . A 7 THR HG22 . 35037 1 33 . 1 . 1 7 7 THR HG23 H 1 1.036 0.004 . 1 . . . . A 7 THR HG23 . 35037 1 34 . 1 . 1 8 8 SER H H 1 7.903 0.005 . 1 . . . . A 8 SER H . 35037 1 35 . 1 . 1 8 8 SER HA H 1 4.376 0.004 . 1 . . . . A 8 SER HA . 35037 1 36 . 1 . 1 8 8 SER HB2 H 1 3.683 0.006 . . . . . . A 8 SER HB2 . 35037 1 37 . 1 . 1 8 8 SER HB3 H 1 3.590 0.001 . . . . . . A 8 SER HB3 . 35037 1 38 . 1 . 1 9 9 ASP H H 1 8.336 0.001 . 1 . . . . A 9 ASP H . 35037 1 39 . 1 . 1 9 9 ASP HA H 1 4.520 0.010 . 1 . . . . A 9 ASP HA . 35037 1 40 . 1 . 1 9 9 ASP HB2 H 1 2.627 0.011 . . . . . . A 9 ASP HB2 . 35037 1 41 . 1 . 1 9 9 ASP HB3 H 1 2.417 0.008 . . . . . . A 9 ASP HB3 . 35037 1 42 . 1 . 1 10 10 TYR H H 1 7.799 0.016 . 1 . . . . A 10 TYR H . 35037 1 43 . 1 . 1 10 10 TYR HA H 1 4.408 0.013 . 1 . . . . A 10 TYR HA . 35037 1 44 . 1 . 1 10 10 TYR HB2 H 1 2.891 0.013 . . . . . . A 10 TYR HB2 . 35037 1 45 . 1 . 1 10 10 TYR HB3 H 1 2.646 0.007 . . . . . . A 10 TYR HB3 . 35037 1 46 . 1 . 1 11 11 SER H H 1 7.989 0.010 . 1 . . . . A 11 SER H . 35037 1 47 . 1 . 1 11 11 SER HA H 1 4.243 0.006 . 1 . . . . A 11 SER HA . 35037 1 48 . 1 . 1 11 11 SER HB2 H 1 3.634 0.000 . . . . . . A 11 SER HB2 . 35037 1 49 . 1 . 1 11 11 SER HB3 H 1 3.571 0.000 . . . . . . A 11 SER HB3 . 35037 1 50 . 1 . 1 12 12 LYS H H 1 8.019 0.008 . 1 . . . . A 12 LYS H . 35037 1 51 . 1 . 1 12 12 LYS HA H 1 4.223 0.031 . 1 . . . . A 12 LYS HA . 35037 1 52 . 1 . 1 12 12 LYS HB2 H 1 1.487 0.002 . 2 . . . . A 12 LYS HB2 . 35037 1 53 . 1 . 1 12 12 LYS HB3 H 1 1.487 0.002 . 2 . . . . A 12 LYS HB3 . 35037 1 54 . 1 . 1 12 12 LYS HG2 H 1 1.484 0.002 . 2 . . . . A 12 LYS HG2 . 35037 1 55 . 1 . 1 12 12 LYS HG3 H 1 1.484 0.002 . 2 . . . . A 12 LYS HG3 . 35037 1 56 . 1 . 1 12 12 LYS HD2 H 1 1.211 0.000 . 2 . . . . A 12 LYS HD2 . 35037 1 57 . 1 . 1 12 12 LYS HD3 H 1 1.211 0.000 . 2 . . . . A 12 LYS HD3 . 35037 1 58 . 1 . 1 13 13 TYR H H 1 7.819 0.009 . 1 . . . . A 13 TYR H . 35037 1 59 . 1 . 1 13 13 TYR HA H 1 4.353 0.016 . 1 . . . . A 13 TYR HA . 35037 1 60 . 1 . 1 13 13 TYR HB2 H 1 2.925 0.006 . . . . . . A 13 TYR HB2 . 35037 1 61 . 1 . 1 13 13 TYR HB3 H 1 2.643 0.004 . . . . . . A 13 TYR HB3 . 35037 1 62 . 1 . 1 14 14 LEU H H 1 7.936 0.028 . 1 . . . . A 14 LEU H . 35037 1 63 . 1 . 1 14 14 LEU HA H 1 4.284 0.007 . 1 . . . . A 14 LEU HA . 35037 1 64 . 1 . 1 14 14 LEU HB2 H 1 1.451 0.008 . 2 . . . . A 14 LEU HB2 . 35037 1 65 . 1 . 1 14 14 LEU HB3 H 1 1.451 0.008 . 2 . . . . A 14 LEU HB3 . 35037 1 66 . 1 . 1 14 14 LEU HG H 1 1.550 0.002 . 1 . . . . A 14 LEU HG . 35037 1 67 . 1 . 1 14 14 LEU HD11 H 1 0.860 0.001 . . . . . . A 14 LEU HD11 . 35037 1 68 . 1 . 1 14 14 LEU HD12 H 1 0.860 0.001 . . . . . . A 14 LEU HD12 . 35037 1 69 . 1 . 1 14 14 LEU HD13 H 1 0.860 0.001 . . . . . . A 14 LEU HD13 . 35037 1 70 . 1 . 1 14 14 LEU HD21 H 1 0.812 0.003 . . . . . . A 14 LEU HD21 . 35037 1 71 . 1 . 1 14 14 LEU HD22 H 1 0.812 0.003 . . . . . . A 14 LEU HD22 . 35037 1 72 . 1 . 1 14 14 LEU HD23 H 1 0.812 0.003 . . . . . . A 14 LEU HD23 . 35037 1 73 . 1 . 1 15 15 ASP H H 1 8.158 0.008 . 1 . . . . A 15 ASP H . 35037 1 74 . 1 . 1 15 15 ASP HA H 1 4.568 0.002 . 1 . . . . A 15 ASP HA . 35037 1 75 . 1 . 1 15 15 ASP HB2 H 1 2.717 0.009 . . . . . . A 15 ASP HB2 . 35037 1 76 . 1 . 1 15 15 ASP HB3 H 1 2.535 0.012 . . . . . . A 15 ASP HB3 . 35037 1 77 . 1 . 1 16 16 SER H H 1 7.711 0.001 . 1 . . . . A 16 SER H . 35037 1 78 . 1 . 1 16 16 SER HA H 1 4.274 0.002 . 1 . . . . A 16 SER HA . 35037 1 79 . 1 . 1 16 16 SER HB2 H 1 3.608 0.000 . . . . . . A 16 SER HB2 . 35037 1 80 . 1 . 1 16 16 SER HB3 H 1 3.521 0.000 . . . . . . A 16 SER HB3 . 35037 1 81 . 1 . 1 17 17 ARG H H 1 8.058 0.014 . 1 . . . . A 17 ARG H . 35037 1 82 . 1 . 1 17 17 ARG HA H 1 4.247 0.009 . 1 . . . . A 17 ARG HA . 35037 1 83 . 1 . 1 17 17 ARG HB2 H 1 1.712 0.014 . 2 . . . . A 17 ARG HB2 . 35037 1 84 . 1 . 1 17 17 ARG HB3 H 1 1.712 0.014 . 2 . . . . A 17 ARG HB3 . 35037 1 85 . 1 . 1 17 17 ARG HG2 H 1 1.513 0.001 . 2 . . . . A 17 ARG HG2 . 35037 1 86 . 1 . 1 17 17 ARG HG3 H 1 1.513 0.001 . 2 . . . . A 17 ARG HG3 . 35037 1 87 . 1 . 1 18 18 ARG H H 1 8.010 0.015 . 1 . . . . A 18 ARG H . 35037 1 88 . 1 . 1 18 18 ARG HA H 1 4.242 0.005 . 1 . . . . A 18 ARG HA . 35037 1 89 . 1 . 1 18 18 ARG HB2 H 1 1.705 0.004 . 2 . . . . A 18 ARG HB2 . 35037 1 90 . 1 . 1 18 18 ARG HB3 H 1 1.705 0.004 . 2 . . . . A 18 ARG HB3 . 35037 1 91 . 1 . 1 18 18 ARG HG2 H 1 1.490 0.007 . 2 . . . . A 18 ARG HG2 . 35037 1 92 . 1 . 1 18 18 ARG HG3 H 1 1.490 0.007 . 2 . . . . A 18 ARG HG3 . 35037 1 93 . 1 . 1 19 19 ALA H H 1 8.010 0.012 . 1 . . . . A 19 ALA H . 35037 1 94 . 1 . 1 19 19 ALA HA H 1 4.235 0.018 . 1 . . . . A 19 ALA HA . 35037 1 95 . 1 . 1 19 19 ALA HB1 H 1 1.209 0.000 . 1 . . . . A 19 ALA HB1 . 35037 1 96 . 1 . 1 19 19 ALA HB2 H 1 1.209 0.000 . 1 . . . . A 19 ALA HB2 . 35037 1 97 . 1 . 1 19 19 ALA HB3 H 1 1.209 0.000 . 1 . . . . A 19 ALA HB3 . 35037 1 98 . 1 . 1 20 20 GLN H H 1 7.934 0.026 . 1 . . . . A 20 GLN H . 35037 1 99 . 1 . 1 20 20 GLN HA H 1 4.186 0.006 . 1 . . . . A 20 GLN HA . 35037 1 100 . 1 . 1 20 20 GLN HB2 H 1 1.836 0.002 . . . . . . A 20 GLN HB2 . 35037 1 101 . 1 . 1 20 20 GLN HB3 H 1 1.707 0.003 . . . . . . A 20 GLN HB3 . 35037 1 102 . 1 . 1 20 20 GLN HG2 H 1 2.077 0.001 . 2 . . . . A 20 GLN HG2 . 35037 1 103 . 1 . 1 20 20 GLN HG3 H 1 2.077 0.001 . 2 . . . . A 20 GLN HG3 . 35037 1 104 . 1 . 1 21 21 ASP H H 1 8.119 0.004 . 1 . . . . A 21 ASP H . 35037 1 105 . 1 . 1 21 21 ASP HA H 1 4.514 0.020 . 1 . . . . A 21 ASP HA . 35037 1 106 . 1 . 1 21 21 ASP HB2 H 1 2.634 0.008 . . . . . . A 21 ASP HB2 . 35037 1 107 . 1 . 1 21 21 ASP HB3 H 1 2.446 0.004 . . . . . . A 21 ASP HB3 . 35037 1 108 . 1 . 1 22 22 PHE H H 1 7.854 0.007 . 1 . . . . A 22 PHE H . 35037 1 109 . 1 . 1 22 22 PHE HA H 1 4.548 0.000 . 1 . . . . A 22 PHE HA . 35037 1 110 . 1 . 1 22 22 PHE HB2 H 1 2.999 0.008 . . . . . . A 22 PHE HB2 . 35037 1 111 . 1 . 1 22 22 PHE HB3 H 1 2.814 0.005 . . . . . . A 22 PHE HB3 . 35037 1 112 . 1 . 1 23 23 VAL H H 1 7.922 0.010 . 1 . . . . A 23 VAL H . 35037 1 113 . 1 . 1 23 23 VAL HA H 1 4.073 0.009 . 1 . . . . A 23 VAL HA . 35037 1 114 . 1 . 1 23 23 VAL HB H 1 1.911 0.003 . 1 . . . . A 23 VAL HB . 35037 1 115 . 1 . 1 23 23 VAL HG11 H 1 0.779 0.003 . 2 . . . . A 23 VAL HG11 . 35037 1 116 . 1 . 1 23 23 VAL HG12 H 1 0.779 0.003 . 2 . . . . A 23 VAL HG12 . 35037 1 117 . 1 . 1 23 23 VAL HG13 H 1 0.779 0.003 . 2 . . . . A 23 VAL HG13 . 35037 1 118 . 1 . 1 23 23 VAL HG21 H 1 0.779 0.003 . 2 . . . . A 23 VAL HG21 . 35037 1 119 . 1 . 1 23 23 VAL HG22 H 1 0.779 0.003 . 2 . . . . A 23 VAL HG22 . 35037 1 120 . 1 . 1 23 23 VAL HG23 H 1 0.779 0.003 . 2 . . . . A 23 VAL HG23 . 35037 1 121 . 1 . 1 24 24 GLN H H 1 8.031 0.006 . 1 . . . . A 24 GLN H . 35037 1 122 . 1 . 1 24 24 GLN HA H 1 4.219 0.007 . 1 . . . . A 24 GLN HA . 35037 1 123 . 1 . 1 24 24 GLN HB2 H 1 1.840 0.006 . . . . . . A 24 GLN HB2 . 35037 1 124 . 1 . 1 24 24 GLN HB3 H 1 1.730 0.007 . . . . . . A 24 GLN HB3 . 35037 1 125 . 1 . 1 24 24 GLN HG2 H 1 2.087 0.001 . 2 . . . . A 24 GLN HG2 . 35037 1 126 . 1 . 1 24 24 GLN HG3 H 1 2.087 0.001 . 2 . . . . A 24 GLN HG3 . 35037 1 127 . 1 . 1 25 25 TRP H H 1 8.021 0.009 . 1 . . . . A 25 TRP H . 35037 1 128 . 1 . 1 25 25 TRP HA H 1 4.534 0.006 . 1 . . . . A 25 TRP HA . 35037 1 129 . 1 . 1 25 25 TRP HB2 H 1 3.105 0.006 . . . . . . A 25 TRP HB2 . 35037 1 130 . 1 . 1 25 25 TRP HB3 H 1 2.940 0.004 . . . . . . A 25 TRP HB3 . 35037 1 131 . 1 . 1 26 26 LEU H H 1 8.025 0.011 . 1 . . . . A 26 LEU H . 35037 1 132 . 1 . 1 26 26 LEU HA H 1 4.237 0.006 . 1 . . . . A 26 LEU HA . 35037 1 133 . 1 . 1 26 26 LEU HB2 H 1 1.446 0.011 . 2 . . . . A 26 LEU HB2 . 35037 1 134 . 1 . 1 26 26 LEU HB3 H 1 1.446 0.011 . 2 . . . . A 26 LEU HB3 . 35037 1 135 . 1 . 1 26 26 LEU HG H 1 1.554 0.008 . 1 . . . . A 26 LEU HG . 35037 1 136 . 1 . 1 26 26 LEU HD11 H 1 0.847 0.017 . . . . . . A 26 LEU HD11 . 35037 1 137 . 1 . 1 26 26 LEU HD12 H 1 0.847 0.017 . . . . . . A 26 LEU HD12 . 35037 1 138 . 1 . 1 26 26 LEU HD13 H 1 0.847 0.017 . . . . . . A 26 LEU HD13 . 35037 1 139 . 1 . 1 26 26 LEU HD21 H 1 0.806 0.012 . . . . . . A 26 LEU HD21 . 35037 1 140 . 1 . 1 26 26 LEU HD22 H 1 0.806 0.012 . . . . . . A 26 LEU HD22 . 35037 1 141 . 1 . 1 26 26 LEU HD23 H 1 0.806 0.012 . . . . . . A 26 LEU HD23 . 35037 1 142 . 1 . 1 27 27 MET H H 1 7.999 0.013 . 1 . . . . A 27 MET H . 35037 1 143 . 1 . 1 27 27 MET HA H 1 4.328 0.005 . 1 . . . . A 27 MET HA . 35037 1 144 . 1 . 1 27 27 MET HB2 H 1 1.926 0.011 . . . . . . A 27 MET HB2 . 35037 1 145 . 1 . 1 27 27 MET HB3 H 1 1.799 0.007 . . . . . . A 27 MET HB3 . 35037 1 146 . 1 . 1 27 27 MET HG2 H 1 2.470 0.005 . . . . . . A 27 MET HG2 . 35037 1 147 . 1 . 1 27 27 MET HG3 H 1 2.417 0.007 . . . . . . A 27 MET HG3 . 35037 1 148 . 1 . 1 28 28 ASN H H 1 8.177 0.002 . 1 . . . . A 28 ASN H . 35037 1 149 . 1 . 1 28 28 ASN HA H 1 4.635 0.007 . 1 . . . . A 28 ASN HA . 35037 1 150 . 1 . 1 28 28 ASN HB2 H 1 2.577 0.006 . . . . . . A 28 ASN HB2 . 35037 1 151 . 1 . 1 28 28 ASN HB3 H 1 2.421 0.003 . . . . . . A 28 ASN HB3 . 35037 1 152 . 1 . 1 29 29 THR H H 1 7.549 0.006 . 1 . . . . A 29 THR H . 35037 1 153 . 1 . 1 29 29 THR HA H 1 4.164 0.005 . 1 . . . . A 29 THR HA . 35037 1 154 . 1 . 1 29 29 THR HB H 1 4.120 0.012 . 1 . . . . A 29 THR HB . 35037 1 155 . 1 . 1 29 29 THR HG21 H 1 1.027 0.003 . 1 . . . . A 29 THR HG21 . 35037 1 156 . 1 . 1 29 29 THR HG22 H 1 1.027 0.003 . 1 . . . . A 29 THR HG22 . 35037 1 157 . 1 . 1 29 29 THR HG23 H 1 1.027 0.003 . 1 . . . . A 29 THR HG23 . 35037 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 35037 _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 263 1 3.809 8.159 1 U 3.47e+04 0 e 0 13 15 0 2 3.731 8.158 1 U 9.88e+04 0 e 0 14 15 0 3 4.227 0.969 1 U 4.75e+04 0 e 0 16 19 0 4 3.912 0.966 1 U 2.05e+06 0 e 0 17 19 0 5 4.222 7.765 1 U 3.18e+04 0 e 0 16 18 0 6 3.908 7.775 1 U 2.48e+05 0 e 0 17 18 0 7 0.984 7.775 1 U 9.42e+04 0 e 0 19 18 0 8 3.678 7.906 1 U 3.36e+04 0 e 0 29 31 0 9 3.591 7.908 1 U 4.68e+04 0 e 0 30 31 0 10 4.380 7.906 1 U -2.23e+06 0 e 0 28 31 0 11 3.942 7.991 1 U 5.87e+04 0 e 0 25 26 0 12 4.290 7.994 1 U 7.62e+06 0 e 0 24 26 0 13 1.031 7.994 1 U 7.03e+04 0 e 0 27 26 0 14 1.023 7.548 1 U 2.7e+04 0 e 0 123 122 0 15 4.169 7.562 1 U 3.94e+03 0 e 0 120 122 0 16 4.132 7.551 1 U 8.01e+04 0 e 0 121 122 0 17 4.107 1.029 1 U 3.4e+05 0 e 0 121 123 0 18 4.159 1.028 1 U 4.2e+05 0 e 0 120 123 0 19 3.955 1.039 1 U 1.02e+03 0 e 0 25 27 0 20 4.290 1.038 1 U 5.38e+04 0 e 0 24 27 0 21 4.635 8.069 1 U 1.34e+05 0 e 0 20 23 0 22 3.069 8.070 1 U -1.21e+04 0 e 0 21 23 0 23 2.818 8.067 1 U 1.01e+05 0 e 0 22 23 0 24 4.622 2.834 1 U 4.11e+04 0 e 0 20 22 0 25 4.316 8.510 1 U 6.49e+04 0 e 0 8 11 0 26 2.154 8.509 1 U 3.09e+04 0 e 0 12 11 0 27 1.921 8.510 1 U 3.52e+04 0 e 0 9 11 0 28 1.791 8.510 1 U 4.99e+04 0 e 0 10 11 0 29 4.308 2.154 1 U 1.88e+04 0 e 0 8 12 0 30 4.314 1.922 1 U 2.06e+05 0 e 0 8 9 0 31 4.320 1.814 1 U -2.07e+03 0 e 0 8 10 0 32 2.171 1.947 1 U 2.27e+05 0 e 0 12 9 0 33 1.910 1.809 1 U 3.03e+07 0 e 0 9 10 0 34 4.399 8.705 1 U 4.69e+04 0 e 0 4 7 0 35 3.678 8.703 1 U 5.99e+04 0 e 0 5 7 0 36 3.646 8.707 1 U 2.53e+04 0 e 0 6 7 0 37 3.218 8.282 1 U 1.39e+04 0 e 0 3 2 0 38 4.183 8.276 1 U 2.08e+04 0 e 0 1 2 0 39 4.521 8.336 1 U 6.33e+04 0 e 0 32 35 0 40 2.628 8.337 1 U 6.39e+04 0 e 0 33 35 0 41 2.411 8.336 1 U 1.09e+05 0 e 0 34 35 0 42 4.508 2.608 1 U 1.21e+05 0 e 0 32 33 0 43 4.535 2.427 1 U 1.41e+05 0 e 0 32 34 0 44 2.633 2.424 1 U 3.46e+05 0 e 0 33 34 0 45 4.426 7.833 1 U 2.8e+06 0 e 0 36 39 0 46 2.888 7.798 1 U 5.31e+04 0 e 0 37 39 0 47 2.641 7.805 1 U -5.52e+04 0 e 0 38 39 0 48 4.406 2.905 1 U 1.45e+06 0 e 0 36 37 0 49 4.410 2.651 1 U 2.95e+05 0 e 0 36 38 0 50 2.900 2.655 1 U 7.42e+05 0 e 0 37 38 0 51 3.634 7.987 1 U 6.45e+04 0 e 0 41 43 0 52 3.571 7.986 1 U 3.95e+04 0 e 0 42 43 0 53 4.273 7.712 1 U 9.12e+04 0 e 0 63 66 0 54 3.608 7.711 1 U 1.64e+05 0 e 0 64 66 0 55 3.521 7.711 1 U 5.97e+04 0 e 0 65 66 0 56 4.567 8.160 1 U 6.72e+04 0 e 0 59 62 0 57 2.723 8.159 1 U 6.2e+04 0 e 0 60 62 0 58 2.526 8.159 1 U 8.54e+04 0 e 0 61 62 0 59 4.059 0.777 1 U 3.8e+06 0 e 0 91 94 0 60 1.913 0.778 1 U 2.68e+05 0 e 0 92 94 0 61 4.076 1.915 1 U 5.94e+04 0 e 0 91 92 0 62 4.083 7.942 1 U -4.86e+05 0 e 0 91 93 0 63 1.907 7.925 1 U 9.58e+04 0 e 0 92 93 0 64 0.783 7.923 1 U 1.2e+05 0 e 0 94 93 0 65 4.206 8.039 1 U -8.4e+05 0 e 0 95 98 0 66 2.085 8.029 1 U 6.87e+04 0 e 0 99 98 0 67 1.833 8.026 1 U 6.23e+05 0 e 0 96 98 0 68 1.743 8.028 1 U 6.46e+04 0 e 0 97 98 0 69 4.218 2.089 1 U 2.46e+04 0 e 0 95 99 0 70 4.221 1.833 1 U 8.86e+03 0 e 0 95 96 0 71 4.221 1.731 1 U -4.71e+04 0 e 0 95 97 0 72 2.088 1.847 1 U 2.74e+05 0 e 0 99 96 0 73 2.088 1.731 1 U 7.55e+04 0 e 0 99 97 0 74 1.844 1.725 1 U 4.73e+05 0 e 0 96 97 0 75 4.635 8.178 1 U 5.85e+04 0 e 0 116 119 0 76 2.579 8.175 1 U 3.09e+04 0 e 0 117 119 0 77 2.420 8.179 1 U 7e+04 0 e 0 118 119 0 78 4.643 2.568 1 U 3.81e+03 0 e 0 116 117 0 79 4.637 2.425 1 U 738 0 e 0 116 118 0 80 4.240 7.996 1 U 3.89e+07 0 e 0 75 76 0 81 1.209 8.015 1 U 3.02e+05 0 e 0 77 76 0 82 4.210 1.209 1 U 3.42e+05 0 e 0 75 77 0 83 4.189 7.939 1 U 1.09e+05 0 e 0 78 81 0 84 2.078 7.937 1 U 5.11e+04 0 e 0 82 81 0 85 1.837 7.922 1 U 1.39e+05 0 e 0 79 81 0 86 1.705 7.931 1 U 3.66e+05 0 e 0 80 81 0 87 4.185 2.075 1 U 8.62e+04 0 e 0 78 82 0 88 4.192 1.838 1 U 8.39e+04 0 e 0 78 79 0 89 4.187 1.712 1 U 9.32e+04 0 e 0 78 80 0 90 4.505 8.126 1 U 1.59e+06 0 e 0 83 86 0 91 2.625 8.119 1 U 4e+04 0 e 0 84 86 0 92 2.450 8.118 1 U 8.89e+04 0 e 0 85 86 0 93 4.548 2.644 1 U 1.24e+04 0 e 0 83 84 0 94 4.548 7.856 1 U 3.09e+04 0 e 0 87 90 0 95 3.010 7.844 1 U 7.49e+04 0 e 0 88 90 0 96 2.817 7.845 1 U 1.27e+06 0 e 0 89 90 0 97 1.792 7.993 1 U 2.24e+04 0 e 0 112 115 0 98 1.939 8.007 1 U 200 0 e 0 111 115 0 99 2.407 7.994 1 U 2.01e+04 0 e 0 114 115 0 100 2.464 7.993 1 U 1.85e+04 0 e 0 113 115 0 101 4.231 8.017 1 U 2.75e+06 0 e 0 44 45 0 102 1.485 8.025 1 U 5.31e+04 0 e 0 48 45 0 103 1.486 8.018 1 U 6.24e+05 0 e 0 46 45 0 104 1.211 8.017 1 U -5.65e+04 0 e 0 47 45 0 105 2.924 7.827 1 U 5.4e+04 0 e 0 50 52 0 106 2.645 7.815 1 U 2.65e+05 0 e 0 51 52 0 107 4.337 7.810 1 U -161 0 e 0 49 52 0 108 4.253 7.993 1 U -1.86e+07 0 e 0 40 43 0 109 3.101 8.027 1 U -2.79e+04 0 e 0 101 103 0 110 2.939 8.020 1 U 4.41e+04 0 e 0 102 103 0 111 4.542 8.024 1 U 192 0 e 0 100 103 0 112 2.477 1.918 1 U 3.86e+04 0 e 0 113 111 0 113 2.420 1.908 1 U 1.05e+05 0 e 0 114 111 0 114 2.470 1.807 1 U -2.5e+03 0 e 0 113 112 0 115 2.424 1.791 1 U 1.54e+05 0 e 0 114 112 0 116 4.325 7.997 1 U -1.75e+06 0 e 0 110 115 0 117 0.861 7.930 1 U 1.2e+04 0 e 0 57 55 0 118 0.816 7.934 1 U 2.69e+03 0 e 0 58 55 0 119 1.456 7.928 1 U 1.33e+05 0 e 0 56 55 0 120 1.548 7.921 1 U 5.06e+04 0 e 0 54 55 0 121 4.271 7.918 1 U -8.43e+06 0 e 0 53 55 0 122 4.230 8.009 1 U 2.13e+06 0 e 0 104 106 0 123 1.449 8.038 1 U 4.72e+04 0 e 0 107 106 0 124 1.562 8.039 1 U -1.03e+03 0 e 0 105 106 0 125 0.830 8.030 1 U -2.56e+04 0 e 0 108 106 0 126 0.795 8.030 1 U 1.31e+05 0 e 0 109 106 0 127 4.263 8.067 1 U -9.41e+07 0 e 0 67 68 0 128 4.241 7.996 1 U -9.57e+06 0 e 0 71 72 0 129 1.696 8.049 1 U 9.38e+05 0 e 0 69 68 0 130 1.702 7.999 1 U -9.5e+05 0 e 0 73 72 0 131 1.514 8.068 1 U 1.53e+05 0 e 0 70 68 0 132 1.497 7.997 1 U 1.98e+05 0 e 0 74 72 0 133 4.178 8.705 1 U 2.03e+05 0 e 0 1 7 0 134 3.224 8.704 1 U 7.67e+04 0 e 0 3 7 0 135 4.401 8.510 1 U 1.73e+05 0 e 0 4 11 0 136 3.693 8.511 1 U 3.79e+04 0 e 0 5 11 0 137 3.638 8.509 1 U 1.59e+04 0 e 0 6 11 0 138 4.311 8.165 1 U 2.98e+04 0 e 0 8 15 0 139 8.512 8.155 1 U 2.38e+04 0 e 0 11 15 0 140 4.312 8.067 1 U -3.16e+07 0 e 0 8 23 0 141 3.814 7.768 1 U 2.94e+05 0 e 0 13 18 0 142 3.744 7.775 1 U 2.06e+05 0 e 0 14 18 0 143 8.146 7.768 1 U 5.04e+04 0 e 0 15 18 0 144 7.763 8.068 1 U 2.71e+04 0 e 0 18 23 0 145 4.626 7.994 1 U 3.12e+05 0 e 0 20 26 0 146 2.829 7.988 1 U 1.22e+04 0 e 0 22 26 0 147 3.080 7.998 1 U -1.83e+03 0 e 0 21 26 0 148 8.006 8.030 1 U 8.56e+06 0 e 0 23 26 0 149 3.957 7.898 1 U -5.67e+04 0 e 0 25 31 0 150 4.298 7.896 1 U 3.95e+03 0 e 0 24 31 0 151 4.372 8.336 1 U 2.37e+05 0 e 0 28 35 0 152 3.689 8.336 1 U 4.78e+04 0 e 0 29 35 0 153 3.588 8.336 1 U 6.01e+03 0 e 0 30 35 0 154 8.339 7.907 1 U 4.89e+04 0 e 0 35 31 0 155 4.516 7.799 1 U 3.13e+04 0 e 0 32 39 0 156 2.638 7.796 1 U 4.76e+04 0 e 0 33 39 0 157 2.407 7.796 1 U 1.95e+04 0 e 0 34 39 0 158 8.336 7.798 1 U 8.28e+04 0 e 0 35 39 0 159 4.389 7.991 1 U 7.39e+06 0 e 0 36 43 0 160 2.870 7.979 1 U 3.73e+03 0 e 0 37 43 0 161 2.639 8.001 1 U 3.52e+05 0 e 0 38 43 0 162 4.237 8.031 1 U 2.56e+06 0 e 0 40 45 0 163 4.140 7.826 1 U 6.13e+04 0 e 0 44 52 0 164 1.490 7.826 1 U 1.31e+05 0 e 0 46 52 0 165 8.012 7.824 1 U 2.51e+04 0 e 0 45 52 0 166 7.770 7.974 1 U 3.48e+03 0 e 0 39 43 0 167 4.332 7.921 1 U 2.63e+06 0 e 0 49 55 0 168 2.935 7.925 1 U 1.35e+05 0 e 0 50 55 0 169 2.643 7.924 1 U 1.07e+05 0 e 0 51 55 0 170 4.276 8.161 1 U 3.74e+05 0 e 0 53 62 0 171 1.460 8.160 1 U 1.04e+05 0 e 0 56 62 0 172 4.566 7.711 1 U 2.1e+05 0 e 0 59 66 0 173 2.728 7.711 1 U 3.72e+04 0 e 0 60 66 0 174 2.521 7.710 1 U 2.49e+04 0 e 0 61 66 0 175 8.140 7.711 1 U 1.17e+05 0 e 0 62 66 0 176 8.169 7.931 1 U 3.32e+04 0 e 0 62 55 0 177 7.933 7.816 1 U -1.12e+07 0 e 0 55 52 0 178 4.276 8.067 1 U 1.25e+08 0 e 0 63 68 0 179 7.708 8.069 1 U 5.58e+04 0 e 0 66 68 0 180 4.244 8.039 1 U -2.96e+04 0 e 0 67 72 0 181 1.710 8.000 1 U 7.71e+05 0 e 0 69 72 0 182 4.238 7.998 1 U -2.49e+07 0 e 0 71 76 0 183 1.711 8.015 1 U 1.19e+06 0 e 0 73 76 0 184 1.208 7.938 1 U 8.08e+04 0 e 0 77 81 0 185 4.254 7.915 1 U 7.17e+06 0 e 0 75 81 0 186 8.006 8.030 1 U 8.56e+06 0 e 0 81 76 0 187 4.175 8.118 1 U 2.43e+05 0 e 0 78 86 0 188 1.834 8.118 1 U 4.23e+04 0 e 0 79 86 0 189 1.705 8.119 1 U 3.31e+04 0 e 0 80 86 0 190 7.915 8.112 1 U 2.61e+03 0 e 0 81 86 0 191 4.498 7.854 1 U 2.26e+05 0 e 0 83 90 0 192 2.632 7.869 1 U 6.52e+05 0 e 0 84 90 0 193 2.442 7.853 1 U 2.82e+04 0 e 0 85 90 0 194 7.855 8.118 1 U 1.07e+05 0 e 0 90 86 0 195 4.548 7.928 1 U 7.04e+05 0 e 0 87 93 0 196 2.996 7.915 1 U 1.56e+03 0 e 0 88 93 0 197 2.807 7.919 1 U 8.72e+03 0 e 0 89 93 0 198 7.917 7.858 1 U 4.55e+07 0 e 0 93 90 0 199 1.910 8.036 1 U -1.56e+06 0 e 0 92 98 0 200 4.073 8.021 1 U 6.13e+06 0 e 0 91 98 0 201 8.038 7.921 1 U 302 0 e 0 98 93 0 202 1.722 8.021 1 U -1.82e+06 0 e 0 97 103 0 203 1.841 8.035 1 U 7.31e+04 0 e 0 96 103 0 204 4.229 8.026 1 U -2.92e+06 0 e 0 95 103 0 205 3.101 8.015 1 U 8.28e+04 0 e 0 101 106 0 206 2.945 8.019 1 U 5.51e+05 0 e 0 102 106 0 207 4.537 8.032 1 U -3.97e+06 0 e 0 100 106 0 208 4.244 7.993 1 U 6.24e+06 0 e 0 104 115 0 209 1.431 7.987 1 U 8.66e+03 0 e 0 107 115 0 210 4.336 8.180 1 U 1.13e+05 0 e 0 110 119 0 211 1.933 8.175 1 U 1.21e+05 0 e 0 111 119 0 212 1.805 8.179 1 U 3.82e+04 0 e 0 112 119 0 213 4.623 7.547 1 U 1.11e+05 0 e 0 116 122 0 214 2.418 7.545 1 U 1.12e+04 0 e 0 118 122 0 215 2.583 7.545 1 U 1.26e+04 0 e 0 117 122 0 216 8.173 7.547 1 U 3.11e+04 0 e 0 119 122 0 217 2.923 2.636 1 U 5.44e+04 0 e 0 50 51 0 218 4.364 2.919 1 U 626 0 e 0 49 50 0 219 4.372 2.648 1 U 1.22e+03 0 e 0 49 51 0 220 4.569 2.704 1 U 1.58e+05 0 e 0 59 60 0 221 4.570 2.549 1 U 6.8e+05 0 e 0 59 61 0 222 4.290 1.446 1 U 6.78e+04 0 e 0 53 56 0 223 4.288 1.552 1 U -7.16e+05 0 e 0 53 54 0 224 4.288 0.859 1 U 1.38e+04 0 e 0 53 57 0 225 4.290 0.809 1 U 9.48e+04 0 e 0 53 58 0 226 4.233 1.211 1 U -6.11e+04 0 e 0 44 47 0 227 4.222 1.484 1 U -5.22e+05 0 e 0 44 46 0 228 4.242 1.482 1 U -1.68e+06 0 e 0 44 48 0 229 4.241 1.512 1 U 1.05e+06 0 e 0 67 70 0 230 4.242 1.729 1 U 7.84e+04 0 e 0 67 69 0 231 4.237 1.484 1 U 2.12e+06 0 e 0 71 74 0 232 4.241 1.701 1 U 5.27e+04 0 e 0 71 73 0 233 4.548 2.991 1 U 364 0 e 0 87 88 0 234 4.547 2.819 1 U 5.73e+04 0 e 0 87 89 0 235 4.530 3.113 1 U 5.36e+05 0 e 0 100 101 0 236 4.528 2.935 1 U 1.36e+06 0 e 0 100 102 0 237 4.323 1.931 1 U 1.68e+04 0 e 0 110 111 0 238 4.327 1.802 1 U 6.41e+04 0 e 0 110 112 0 239 4.233 1.545 1 U 95.8 0 e 0 104 105 0 240 4.247 1.458 1 U 1.13e+05 0 e 0 104 107 0 241 4.236 0.864 1 U 1.78e+04 0 e 0 104 108 0 242 4.234 0.818 1 U 8.44e+04 0 e 0 104 109 0 243 7.980 7.817 1 U 3.32e+03 0 e 0 43 52 0 244 4.243 7.825 1 U 9.66e+05 0 e 0 40 52 0 245 4.243 7.930 1 U 7.7e+05 0 e 0 40 55 0 246 4.239 1.441 1 U -1.94e+04 0 e 0 40 56 0 247 4.225 7.938 1 U 2.16e+05 0 e 0 44 55 0 248 8.006 8.030 1 U 8.56e+06 0 e 0 45 55 0 249 4.248 8.152 1 U 2.42e+04 0 e 0 44 62 0 250 4.246 2.712 1 U 1.29e+04 0 e 0 44 60 0 251 4.217 2.544 1 U 2.66e+04 0 e 0 44 61 0 252 4.360 8.149 1 U 621 0 e 0 49 62 0 253 7.799 8.167 1 U 7.8e+05 0 e 0 52 62 0 254 4.251 7.913 1 U 2.57e+05 0 e 0 71 81 0 255 8.011 7.923 1 U 1.43e+07 0 e 0 72 81 0 256 8.006 8.030 1 U 8.56e+06 0 e 0 72 68 0 257 8.006 8.030 1 U 8.56e+06 0 e 0 76 72 0 258 8.006 8.030 1 U 8.56e+06 0 e 0 43 45 0 259 4.506 7.931 1 U -8.32e+05 0 e 0 83 93 0 260 7.903 8.122 1 U 3.44e+04 0 e 0 93 86 0 261 8.006 8.030 1 U 8.56e+06 0 e 0 103 98 0 262 8.006 8.030 1 U 8.56e+06 0 e 0 103 106 0 263 8.006 8.030 1 U 8.56e+06 0 e 0 106 115 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 . . 35037 1 2 . . H 1 H . aliased 6132.234 Hz . . . 4.76 . . 35037 1 stop_ save_