data_30919 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30919 _Entry.Title ; NMR structure of AnIB[Y(SO3)16Y]-OH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-28 _Entry.Accession_date 2021-05-28 _Entry.Last_release_date 2021-06-04 _Entry.Original_release_date 2021-06-04 _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. Conibear A. C. . . 30919 2 K. Rosengren K. J. . . 30919 3 H. Lee H. S. . . 30919 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CC-C-C framework' . 30919 TOXIN . 30919 alpha-conotoxin . 30919 'alpha4/7 pattern' . 30919 unsulfated . 30919 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30919 spectral_peak_list 1 30919 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 30919 '15N chemical shifts' 14 30919 '1H chemical shifts' 85 30919 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 . . 2021-11-05 . original BMRB . 30919 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7N23 'BMRB Entry Tracking System' 30919 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30919 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34671739 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Posttranslational modifications of alpha-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Med. Chem.' _Citation.Journal_name_full 'RSC medicinal chemistry' _Citation.Journal_volume 12 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2632-8682 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1574 _Citation.Page_last 1584 _Citation.Year 2021 _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 T. Ho T. . . . 30919 1 2 H. Lee H. S. . . 30919 1 3 S. Swaminathan S. . . . 30919 1 4 L. Goodwin L. . . . 30919 1 5 N. Rai N. . . . 30919 1 6 B. Ushay B. . . . 30919 1 7 R. Lewis R. J. . . 30919 1 8 K. Rosengren K. J. . . 30919 1 9 A. Conibear A. C. . . 30919 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30919 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin AnIB' _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 . . . . . . 30919 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 9 9 SG . . . . . . . . . . . . 30919 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 30919 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30919 _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 ; GGCCSHPACAANNQDYC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1714.859 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30919 1 2 . GLY . 30919 1 3 . CYS . 30919 1 4 . CYS . 30919 1 5 . SER . 30919 1 6 . HIS . 30919 1 7 . PRO . 30919 1 8 . ALA . 30919 1 9 . CYS . 30919 1 10 . ALA . 30919 1 11 . ALA . 30919 1 12 . ASN . 30919 1 13 . ASN . 30919 1 14 . GLN . 30919 1 15 . ASP . 30919 1 16 . TYR . 30919 1 17 . CYS . 30919 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30919 1 . GLY 2 2 30919 1 . CYS 3 3 30919 1 . CYS 4 4 30919 1 . SER 5 5 30919 1 . HIS 6 6 30919 1 . PRO 7 7 30919 1 . ALA 8 8 30919 1 . CYS 9 9 30919 1 . ALA 10 10 30919 1 . ALA 11 11 30919 1 . ASN 12 12 30919 1 . ASN 13 13 30919 1 . GLN 14 14 30919 1 . ASP 15 15 30919 1 . TYR 16 16 30919 1 . CYS 17 17 30919 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 30919 _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 . 101285 organism . 'Conus anemone' 'Anemone cone' . . Eukaryota Metazoa Conus anemone . . . . . . . . . . . . . 30919 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 30919 _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' . . . . . . . . . . . . . . . 'solid phase peptide synthesis' 30919 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30919 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL Alpha-conotoxin AnIB[Y(SO3)16Y]-OH, 10 uM DSS, 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 'Alpha-conotoxin AnIB[Y(SO3)16Y]-OH' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30919 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 30919 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 30919 _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' 5 . mM 30919 1 pH 3.0 . pH 30919 1 pressure 1 . atm 30919 1 temperature 298 . K 30919 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30919 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30919 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30919 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30919 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30919 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30919 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30919 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version v3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30919 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30919 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 30919 _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 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30919 _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 . 700 . . . 30919 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 30919 _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 '1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30919 1 2 '1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30919 1 3 '1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30919 1 4 '1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30919 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 30919 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; 1H calibrated on the DSS signal (1H at 0 ppm). 15N and 13C spectra were calibrated using a ratio of 0.251449530 for 13C and 0.101329118 for 15N. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 30919 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30919 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30919 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 30919 _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 '1H-1H TOCSY' . . . 30919 1 2 '1H-1H NOESY' . . . 30919 1 3 '1H-15N HSQC' . . . 30919 1 4 '1H-13C HSQC' . . . 30919 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 GLY HA2 H 1 3.887 0.000 . . . . . A A 1 GLY HA2 . 30919 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.887 0.000 . . . . . A A 1 GLY HA3 . 30919 1 3 . 1 . 1 1 1 GLY CA C 13 43.337 0.000 . . . . . A A 1 GLY CA . 30919 1 4 . 1 . 1 2 2 GLY H H 1 8.598 0.000 . . . . . A A 2 GLY H . 30919 1 5 . 1 . 1 2 2 GLY HA2 H 1 4.075 0.000 . . . . . A A 2 GLY HA2 . 30919 1 6 . 1 . 1 2 2 GLY HA3 H 1 4.097 0.000 . . . . . A A 2 GLY HA3 . 30919 1 7 . 1 . 1 2 2 GLY CA C 13 45.176 0.000 . . . . . A A 2 GLY CA . 30919 1 8 . 1 . 1 2 2 GLY N N 15 108.274 0.000 . . . . . A A 2 GLY N . 30919 1 9 . 1 . 1 3 3 CYS H H 1 8.710 0.000 . . . . . A A 3 CYS H . 30919 1 10 . 1 . 1 3 3 CYS HA H 1 4.654 0.001 . . . . . A A 3 CYS HA . 30919 1 11 . 1 . 1 3 3 CYS HB2 H 1 3.310 0.000 . . . . . A A 3 CYS HB2 . 30919 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.025 0.000 . . . . . A A 3 CYS HB3 . 30919 1 13 . 1 . 1 3 3 CYS CA C 13 57.638 0.000 . . . . . A A 3 CYS CA . 30919 1 14 . 1 . 1 3 3 CYS CB C 13 41.616 0.000 . . . . . A A 3 CYS CB . 30919 1 15 . 1 . 1 3 3 CYS N N 15 120.087 0.000 . . . . . A A 3 CYS N . 30919 1 16 . 1 . 1 4 4 CYS H H 1 8.712 0.000 . . . . . A A 4 CYS H . 30919 1 17 . 1 . 1 4 4 CYS HA H 1 4.455 0.000 . . . . . A A 4 CYS HA . 30919 1 18 . 1 . 1 4 4 CYS HB2 H 1 3.288 0.000 . . . . . A A 4 CYS HB2 . 30919 1 19 . 1 . 1 4 4 CYS HB3 H 1 2.929 0.000 . . . . . A A 4 CYS HB3 . 30919 1 20 . 1 . 1 4 4 CYS CA C 13 56.600 0.000 . . . . . A A 4 CYS CA . 30919 1 21 . 1 . 1 4 4 CYS CB C 13 37.946 0.000 . . . . . A A 4 CYS CB . 30919 1 22 . 1 . 1 4 4 CYS N N 15 114.900 0.000 . . . . . A A 4 CYS N . 30919 1 23 . 1 . 1 5 5 SER H H 1 8.123 0.000 . . . . . A A 5 SER H . 30919 1 24 . 1 . 1 5 5 SER HA H 1 4.347 0.000 . . . . . A A 5 SER HA . 30919 1 25 . 1 . 1 5 5 SER HB2 H 1 3.851 0.002 . . . . . A A 5 SER HB2 . 30919 1 26 . 1 . 1 5 5 SER HB3 H 1 3.851 0.002 . . . . . A A 5 SER HB3 . 30919 1 27 . 1 . 1 5 5 SER CA C 13 59.153 0.000 . . . . . A A 5 SER CA . 30919 1 28 . 1 . 1 5 5 SER CB C 13 63.307 0.000 . . . . . A A 5 SER CB . 30919 1 29 . 1 . 1 5 5 SER N N 15 114.215 0.000 . . . . . A A 5 SER N . 30919 1 30 . 1 . 1 6 6 HIS H H 1 8.111 0.000 . . . . . A A 6 HIS H . 30919 1 31 . 1 . 1 6 6 HIS HA H 1 5.175 0.000 . . . . . A A 6 HIS HA . 30919 1 32 . 1 . 1 6 6 HIS HB2 H 1 3.323 0.008 . . . . . A A 6 HIS HB2 . 30919 1 33 . 1 . 1 6 6 HIS HB3 H 1 3.323 0.008 . . . . . A A 6 HIS HB3 . 30919 1 34 . 1 . 1 6 6 HIS HD2 H 1 7.318 0.001 . . . . . A A 6 HIS HD2 . 30919 1 35 . 1 . 1 6 6 HIS HE1 H 1 8.605 0.000 . . . . . A A 6 HIS HE1 . 30919 1 36 . 1 . 1 6 6 HIS CA C 13 52.792 0.000 . . . . . A A 6 HIS CA . 30919 1 37 . 1 . 1 6 6 HIS CB C 13 29.228 0.000 . . . . . A A 6 HIS CB . 30919 1 38 . 1 . 1 6 6 HIS N N 15 120.919 0.000 . . . . . A A 6 HIS N . 30919 1 39 . 1 . 1 7 7 PRO HA H 1 4.288 0.007 . . . . . A A 7 PRO HA . 30919 1 40 . 1 . 1 7 7 PRO HB2 H 1 2.384 0.000 . . . . . A A 7 PRO HB2 . 30919 1 41 . 1 . 1 7 7 PRO HB3 H 1 1.977 0.000 . . . . . A A 7 PRO HB3 . 30919 1 42 . 1 . 1 7 7 PRO HG2 H 1 2.143 0.000 . . . . . A A 7 PRO HG2 . 30919 1 43 . 1 . 1 7 7 PRO HG3 H 1 2.040 0.000 . . . . . A A 7 PRO HG3 . 30919 1 44 . 1 . 1 7 7 PRO HD2 H 1 3.961 0.000 . . . . . A A 7 PRO HD2 . 30919 1 45 . 1 . 1 7 7 PRO HD3 H 1 3.879 0.000 . . . . . A A 7 PRO HD3 . 30919 1 46 . 1 . 1 7 7 PRO CA C 13 65.644 0.000 . . . . . A A 7 PRO CA . 30919 1 47 . 1 . 1 7 7 PRO CB C 13 32.140 0.000 . . . . . A A 7 PRO CB . 30919 1 48 . 1 . 1 7 7 PRO CG C 13 27.310 0.000 . . . . . A A 7 PRO CG . 30919 1 49 . 1 . 1 7 7 PRO CD C 13 50.996 0.000 . . . . . A A 7 PRO CD . 30919 1 50 . 1 . 1 8 8 ALA H H 1 8.462 0.000 . . . . . A A 8 ALA H . 30919 1 51 . 1 . 1 8 8 ALA HA H 1 4.245 0.000 . . . . . A A 8 ALA HA . 30919 1 52 . 1 . 1 8 8 ALA HB1 H 1 1.384 0.005 . . . . . A A 8 ALA HB1 . 30919 1 53 . 1 . 1 8 8 ALA HB2 H 1 1.384 0.005 . . . . . A A 8 ALA HB2 . 30919 1 54 . 1 . 1 8 8 ALA HB3 H 1 1.384 0.005 . . . . . A A 8 ALA HB3 . 30919 1 55 . 1 . 1 8 8 ALA CA C 13 53.787 0.000 . . . . . A A 8 ALA CA . 30919 1 56 . 1 . 1 8 8 ALA CB C 13 18.445 0.000 . . . . . A A 8 ALA CB . 30919 1 57 . 1 . 1 8 8 ALA N N 15 118.603 0.000 . . . . . A A 8 ALA N . 30919 1 58 . 1 . 1 9 9 CYS H H 1 7.835 0.003 . . . . . A A 9 CYS H . 30919 1 59 . 1 . 1 9 9 CYS HA H 1 4.489 0.001 . . . . . A A 9 CYS HA . 30919 1 60 . 1 . 1 9 9 CYS HB2 H 1 3.791 0.000 . . . . . A A 9 CYS HB2 . 30919 1 61 . 1 . 1 9 9 CYS HB3 H 1 3.218 0.000 . . . . . A A 9 CYS HB3 . 30919 1 62 . 1 . 1 9 9 CYS CA C 13 57.617 0.000 . . . . . A A 9 CYS CA . 30919 1 63 . 1 . 1 9 9 CYS CB C 13 41.267 0.000 . . . . . A A 9 CYS CB . 30919 1 64 . 1 . 1 9 9 CYS N N 15 117.771 0.000 . . . . . A A 9 CYS N . 30919 1 65 . 1 . 1 10 10 ALA H H 1 8.517 0.000 . . . . . A A 10 ALA H . 30919 1 66 . 1 . 1 10 10 ALA HA H 1 4.148 0.006 . . . . . A A 10 ALA HA . 30919 1 67 . 1 . 1 10 10 ALA HB1 H 1 1.450 0.002 . . . . . A A 10 ALA HB1 . 30919 1 68 . 1 . 1 10 10 ALA HB2 H 1 1.450 0.002 . . . . . A A 10 ALA HB2 . 30919 1 69 . 1 . 1 10 10 ALA HB3 H 1 1.450 0.002 . . . . . A A 10 ALA HB3 . 30919 1 70 . 1 . 1 10 10 ALA CA C 13 54.220 0.000 . . . . . A A 10 ALA CA . 30919 1 71 . 1 . 1 10 10 ALA CB C 13 18.872 0.000 . . . . . A A 10 ALA CB . 30919 1 72 . 1 . 1 10 10 ALA N N 15 125.862 0.000 . . . . . A A 10 ALA N . 30919 1 73 . 1 . 1 11 11 ALA H H 1 8.028 0.000 . . . . . A A 11 ALA H . 30919 1 74 . 1 . 1 11 11 ALA HA H 1 4.180 0.000 . . . . . A A 11 ALA HA . 30919 1 75 . 1 . 1 11 11 ALA HB1 H 1 1.412 0.000 . . . . . A A 11 ALA HB1 . 30919 1 76 . 1 . 1 11 11 ALA HB2 H 1 1.412 0.000 . . . . . A A 11 ALA HB2 . 30919 1 77 . 1 . 1 11 11 ALA HB3 H 1 1.412 0.000 . . . . . A A 11 ALA HB3 . 30919 1 78 . 1 . 1 11 11 ALA CA C 13 53.787 0.000 . . . . . A A 11 ALA CA . 30919 1 79 . 1 . 1 11 11 ALA CB C 13 18.639 0.000 . . . . . A A 11 ALA CB . 30919 1 80 . 1 . 1 11 11 ALA N N 15 119.647 0.000 . . . . . A A 11 ALA N . 30919 1 81 . 1 . 1 12 12 ASN H H 1 7.727 0.000 . . . . . A A 12 ASN H . 30919 1 82 . 1 . 1 12 12 ASN HA H 1 4.767 0.000 . . . . . A A 12 ASN HA . 30919 1 83 . 1 . 1 12 12 ASN HB2 H 1 2.938 0.004 . . . . . A A 12 ASN HB2 . 30919 1 84 . 1 . 1 12 12 ASN HB3 H 1 2.782 0.002 . . . . . A A 12 ASN HB3 . 30919 1 85 . 1 . 1 12 12 ASN HD21 H 1 7.571 0.000 . . . . . A A 12 ASN HD21 . 30919 1 86 . 1 . 1 12 12 ASN HD22 H 1 6.900 0.000 . . . . . A A 12 ASN HD22 . 30919 1 87 . 1 . 1 12 12 ASN CB C 13 39.208 0.000 . . . . . A A 12 ASN CB . 30919 1 88 . 1 . 1 12 12 ASN N N 15 114.819 0.000 . . . . . A A 12 ASN N . 30919 1 89 . 1 . 1 13 13 ASN H H 1 7.995 0.000 . . . . . A A 13 ASN H . 30919 1 90 . 1 . 1 13 13 ASN HA H 1 4.875 0.003 . . . . . A A 13 ASN HA . 30919 1 91 . 1 . 1 13 13 ASN HB2 H 1 2.834 0.005 . . . . . A A 13 ASN HB2 . 30919 1 92 . 1 . 1 13 13 ASN HB3 H 1 2.649 0.001 . . . . . A A 13 ASN HB3 . 30919 1 93 . 1 . 1 13 13 ASN HD21 H 1 7.540 0.001 . . . . . A A 13 ASN HD21 . 30919 1 94 . 1 . 1 13 13 ASN HD22 H 1 7.038 0.000 . . . . . A A 13 ASN HD22 . 30919 1 95 . 1 . 1 13 13 ASN CA C 13 53.268 0.000 . . . . . A A 13 ASN CA . 30919 1 96 . 1 . 1 13 13 ASN CB C 13 39.636 0.000 . . . . . A A 13 ASN CB . 30919 1 97 . 1 . 1 13 13 ASN N N 15 119.207 0.000 . . . . . A A 13 ASN N . 30919 1 98 . 1 . 1 14 14 GLN H H 1 8.384 0.005 . . . . . A A 14 GLN H . 30919 1 99 . 1 . 1 14 14 GLN HA H 1 4.152 0.002 . . . . . A A 14 GLN HA . 30919 1 100 . 1 . 1 14 14 GLN HB2 H 1 2.093 0.000 . . . . . A A 14 GLN HB2 . 30919 1 101 . 1 . 1 14 14 GLN HB3 H 1 1.974 0.000 . . . . . A A 14 GLN HB3 . 30919 1 102 . 1 . 1 14 14 GLN HG2 H 1 2.360 0.000 . . . . . A A 14 GLN HG2 . 30919 1 103 . 1 . 1 14 14 GLN HG3 H 1 2.360 0.000 . . . . . A A 14 GLN HG3 . 30919 1 104 . 1 . 1 14 14 GLN HE21 H 1 7.435 0.000 . . . . . A A 14 GLN HE21 . 30919 1 105 . 1 . 1 14 14 GLN HE22 H 1 6.837 0.000 . . . . . A A 14 GLN HE22 . 30919 1 106 . 1 . 1 14 14 GLN CA C 13 57.379 0.000 . . . . . A A 14 GLN CA . 30919 1 107 . 1 . 1 14 14 GLN CB C 13 28.753 0.000 . . . . . A A 14 GLN CB . 30919 1 108 . 1 . 1 14 14 GLN CG C 13 34.082 0.000 . . . . . A A 14 GLN CG . 30919 1 109 . 1 . 1 14 14 GLN N N 15 119.647 0.000 . . . . . A A 14 GLN N . 30919 1 110 . 1 . 1 15 15 ASP H H 1 8.399 0.000 . . . . . A A 15 ASP H . 30919 1 111 . 1 . 1 15 15 ASP HA H 1 4.584 0.000 . . . . . A A 15 ASP HA . 30919 1 112 . 1 . 1 15 15 ASP HB2 H 1 2.761 0.000 . . . . . A A 15 ASP HB2 . 30919 1 113 . 1 . 1 15 15 ASP HB3 H 1 2.667 0.000 . . . . . A A 15 ASP HB3 . 30919 1 114 . 1 . 1 15 15 ASP CA C 13 53.852 0.000 . . . . . A A 15 ASP CA . 30919 1 115 . 1 . 1 15 15 ASP CB C 13 38.082 0.000 . . . . . A A 15 ASP CB . 30919 1 116 . 1 . 1 15 15 ASP N N 15 117.331 0.000 . . . . . A A 15 ASP N . 30919 1 117 . 1 . 1 16 16 TYR H H 1 7.828 0.000 . . . . . A A 16 TYR H . 30919 1 118 . 1 . 1 16 16 TYR HA H 1 4.673 0.002 . . . . . A A 16 TYR HA . 30919 1 119 . 1 . 1 16 16 TYR HB2 H 1 3.125 0.000 . . . . . A A 16 TYR HB2 . 30919 1 120 . 1 . 1 16 16 TYR HB3 H 1 2.935 0.000 . . . . . A A 16 TYR HB3 . 30919 1 121 . 1 . 1 16 16 TYR HD1 H 1 7.086 0.002 . . . . . A A 16 TYR HD1 . 30919 1 122 . 1 . 1 16 16 TYR HD2 H 1 7.086 0.002 . . . . . A A 16 TYR HD2 . 30919 1 123 . 1 . 1 16 16 TYR HE1 H 1 6.819 0.000 . . . . . A A 16 TYR HE1 . 30919 1 124 . 1 . 1 16 16 TYR HE2 H 1 6.819 0.000 . . . . . A A 16 TYR HE2 . 30919 1 125 . 1 . 1 16 16 TYR CA C 13 57.898 0.000 . . . . . A A 16 TYR CA . 30919 1 126 . 1 . 1 16 16 TYR CB C 13 39.286 0.000 . . . . . A A 16 TYR CB . 30919 1 127 . 1 . 1 16 16 TYR N N 15 118.636 0.000 . . . . . A A 16 TYR N . 30919 1 128 . 1 . 1 17 17 CYS H H 1 7.937 0.000 . . . . . A A 17 CYS H . 30919 1 129 . 1 . 1 17 17 CYS HA H 1 4.735 0.000 . . . . . A A 17 CYS HA . 30919 1 130 . 1 . 1 17 17 CYS HB2 H 1 2.839 0.000 . . . . . A A 17 CYS HB2 . 30919 1 131 . 1 . 1 17 17 CYS HB3 H 1 3.312 0.001 . . . . . A A 17 CYS HB3 . 30919 1 132 . 1 . 1 17 17 CYS CB C 13 40.471 0.000 . . . . . A A 17 CYS CB . 30919 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 30919 _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 2 _Spectral_peak_list.Experiment_name '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 #INAME 1 H1 #INAME 2 H1 12 3.887 8.598 1 U 3.097e+05 0.00e+00 e 0 6 9 0 16 4.097 8.598 1 U 2.562e+05 0.00e+00 e 0 11 9 0 17 4.075 8.598 1 U 1.327e+05 0.00e+00 e 0 12 9 0 26 4.097 8.710 1 U 2.815e+05 0.00e+00 e 0 11 16 0 27 4.075 8.710 1 U 5.026e+05 0.00e+00 e 0 12 16 0 31 4.653 8.710 1 U 2.885e+05 0.00e+00 e 0 18 16 0 32 3.310 8.710 1 U 3.870e+05 0.00e+00 e 0 20 16 0 33 3.025 8.710 1 U 2.758e+05 0.00e+00 e 0 21 16 0 36 3.310 3.025 1 U 5.251e+06 0.00e+00 e 0 20 21 0 40 4.653 3.310 1 U 6.680e+05 0.00e+00 e 0 18 20 0 41 4.653 3.025 1 U 2.707e+05 0.00e+00 e 0 18 21 0 48 4.653 8.712 1 U 2.760e+05 0.00e+00 e 0 18 25 0 49 3.310 8.712 1 U 2.696e+05 0.00e+00 e 0 20 25 0 50 3.025 8.712 1 U 3.389e+05 0.00e+00 e 0 21 25 0 55 4.455 8.712 1 U 3.693e+05 0.00e+00 e 0 27 25 0 56 3.288 8.712 1 U 2.724e+05 0.00e+00 e 0 29 25 0 57 2.929 8.712 1 U 4.800e+05 0.00e+00 e 0 30 25 0 60 3.288 2.929 1 U 5.338e+06 0.00e+00 e 0 29 30 0 64 4.455 3.288 1 U 9.021e+05 0.00e+00 e 0 27 29 0 65 4.455 2.929 1 U 3.797e+05 0.00e+00 e 0 27 30 0 72 4.455 8.123 1 U 2.848e+05 0.00e+00 e 0 27 34 0 73 3.288 8.123 1 U 1.594e+05 0.00e+00 e 0 29 34 0 74 2.929 8.123 1 U 1.468e+05 0.00e+00 e 0 30 34 0 75 8.123 8.712 1 U 3.290e+05 0.00e+00 e 0 34 25 0 79 4.347 8.123 1 U 3.873e+05 0.00e+00 e 0 36 34 0 81 3.850 8.123 1 U 2.142e+05 0.00e+00 e 0 40 34 0 88 4.347 3.850 1 U 1.375e+06 0.00e+00 e 0 36 40 0 96 4.347 8.111 1 U 1.163e+05 0.00e+00 e 0 36 44 0 98 3.850 8.111 1 U 2.004e+05 0.00e+00 e 0 40 44 0 103 5.175 8.111 1 U 3.135e+05 0.00e+00 e 0 46 44 0 104 3.330 8.111 1 U 3.674e+05 0.00e+00 e 0 50 44 0 106 3.330 7.316 1 U 2.614e+05 0.00e+00 e 0 50 57 0 108 3.330 8.605 1 U 2.575e+04 0.00e+00 e 0 50 58 0 110 7.316 8.605 1 U 4.351e+04 0.00e+00 e 0 57 58 0 122 5.175 3.330 1 U 9.090e+05 0.00e+00 e 0 46 50 0 138 3.961 2.384 1 U 1.144e+05 0.00e+00 e 0 72 65 0 139 3.879 2.384 1 U 6.316e+04 0.00e+00 e 0 73 65 0 140 2.143 1.977 1 U 1.119e+06 0.00e+00 e 0 69 66 0 141 2.040 1.977 1 U 1.078e+06 0.00e+00 e 0 70 66 0 142 3.961 1.977 1 U 2.134e+05 0.00e+00 e 0 72 66 0 143 3.879 1.977 1 U 3.246e+05 0.00e+00 e 0 73 66 0 145 3.961 2.143 1 U 3.802e+05 0.00e+00 e 0 72 69 0 146 3.879 2.143 1 U 5.139e+05 0.00e+00 e 0 73 69 0 147 3.961 2.040 1 U 3.336e+05 0.00e+00 e 0 72 70 0 148 3.879 2.040 1 U 4.091e+05 0.00e+00 e 0 73 70 0 150 4.290 2.384 1 U 9.274e+05 0.00e+00 e 0 63 65 0 151 4.290 1.977 1 U 1.798e+05 0.00e+00 e 0 63 66 0 152 4.290 2.143 1 U 1.091e+05 0.00e+00 e 0 63 69 0 153 4.290 2.040 1 U 3.335e+05 0.00e+00 e 0 63 70 0 154 4.290 3.961 1 U 7.662e+04 0.00e+00 e 0 63 72 0 155 4.290 3.879 1 U 2.205e+04 0.00e+00 e 0 63 73 0 156 2.384 1.977 1 U 1.300e+06 0.00e+00 e 0 65 66 0 157 2.384 2.143 1 U 4.215e+05 0.00e+00 e 0 65 69 0 158 2.384 2.040 1 U 4.611e+05 0.00e+00 e 0 65 70 0 165 2.143 2.040 1 U 2.550e+06 0.00e+00 e 0 69 70 0 170 3.961 3.879 1 U 1.759e+06 0.00e+00 e 0 72 73 0 178 4.290 8.462 1 U 4.771e+04 0.00e+00 e 0 63 77 0 179 2.384 8.462 1 U 3.293e+03 0.00e+00 e 0 65 77 0 180 1.977 8.462 1 U 1.162e+05 0.00e+00 e 0 66 77 0 184 4.245 8.462 1 U 1.013e+05 0.00e+00 e 0 79 77 0 185 1.381 8.462 1 U 2.774e+05 0.00e+00 e 0 80 77 0 189 4.245 1.381 1 U 3.203e+06 0.00e+00 e 0 79 80 0 194 4.245 7.836 1 U 1.597e+05 0.00e+00 e 0 79 87 0 195 1.381 7.836 1 U 1.366e+05 0.00e+00 e 0 80 87 0 196 7.836 8.462 1 U 1.059e+05 0.00e+00 e 0 87 77 0 199 4.488 7.836 1 U 7.720e+04 0.00e+00 e 0 89 87 0 200 3.791 7.836 1 U 5.331e+04 0.00e+00 e 0 91 87 0 201 3.218 7.836 1 U 2.280e+05 0.00e+00 e 0 92 87 0 204 3.791 3.218 1 U 3.692e+06 0.00e+00 e 0 91 92 0 208 4.488 3.791 1 U 4.311e+05 0.00e+00 e 0 89 91 0 209 4.488 3.218 1 U 5.432e+05 0.00e+00 e 0 89 92 0 215 7.836 8.517 1 U 6.635e+05 0.00e+00 e 0 87 96 0 216 4.488 8.517 1 U 4.606e+05 0.00e+00 e 0 89 96 0 217 3.791 8.517 1 U 2.930e+05 0.00e+00 e 0 91 96 0 218 3.218 8.517 1 U 1.692e+05 0.00e+00 e 0 92 96 0 223 4.143 8.517 1 U 2.952e+05 0.00e+00 e 0 98 96 0 224 1.451 8.517 1 U 7.656e+05 0.00e+00 e 0 99 96 0 228 4.143 1.451 1 U 1.283e+06 0.00e+00 e 0 98 99 0 233 4.143 8.028 1 U 2.045e+05 0.00e+00 e 0 98 106 0 234 1.451 8.028 1 U 3.357e+05 0.00e+00 e 0 99 106 0 235 8.028 8.517 1 U 3.631e+05 0.00e+00 e 0 106 96 0 238 4.180 8.028 1 U 3.339e+05 0.00e+00 e 0 108 106 0 239 1.412 8.028 1 U 5.834e+05 0.00e+00 e 0 109 106 0 243 4.180 1.412 1 U 1.629e+06 0.00e+00 e 0 108 109 0 248 4.180 7.727 1 U 9.297e+04 0.00e+00 e 0 108 116 0 249 1.412 7.727 1 U 7.822e+04 0.00e+00 e 0 109 116 0 250 7.727 8.028 1 U 1.980e+05 0.00e+00 e 0 116 106 0 253 4.767 7.727 1 U 3.248e+03 0.00e+00 e 0 118 116 0 254 2.937 7.727 1 U 6.284e+04 0.00e+00 e 0 120 116 0 255 2.783 7.727 1 U 1.480e+05 0.00e+00 e 0 121 116 0 256 2.937 7.571 1 U 4.973e+04 0.00e+00 e 0 120 125 0 257 2.783 7.571 1 U 1.312e+05 0.00e+00 e 0 121 125 0 258 2.937 6.900 1 U 5.196e+04 0.00e+00 e 0 120 126 0 259 2.783 6.900 1 U 1.089e+05 0.00e+00 e 0 121 126 0 263 2.937 2.783 1 U 6.836e+06 0.00e+00 e 0 120 121 0 271 6.900 7.571 1 U 2.286e+07 0.00e+00 e 0 126 125 0 272 4.767 2.937 1 U 1.731e+05 0.00e+00 e 0 118 120 0 273 4.767 2.783 1 U 6.248e+03 0.00e+00 e 0 118 121 0 281 7.727 7.995 1 U 4.139e+05 0.00e+00 e 0 116 130 0 282 4.767 7.995 1 U 1.803e+04 0.00e+00 e 0 118 130 0 283 2.937 7.995 1 U 6.619e+04 0.00e+00 e 0 120 130 0 284 2.783 7.995 1 U 5.670e+04 0.00e+00 e 0 121 130 0 289 4.877 7.995 1 U 2.495e+05 0.00e+00 e 0 132 130 0 290 2.831 7.995 1 U 1.448e+05 0.00e+00 e 0 134 130 0 291 2.649 7.995 1 U 3.780e+05 0.00e+00 e 0 135 130 0 292 2.831 7.540 1 U 1.378e+05 0.00e+00 e 0 134 139 0 293 2.649 7.540 1 U 3.645e+05 0.00e+00 e 0 135 139 0 294 2.831 7.038 1 U 3.591e+04 0.00e+00 e 0 134 140 0 295 2.649 7.038 1 U 1.279e+05 0.00e+00 e 0 135 140 0 299 2.831 2.649 1 U 4.133e+06 0.00e+00 e 0 134 135 0 307 7.038 7.540 1 U 9.702e+06 0.00e+00 e 0 140 139 0 308 4.877 2.831 1 U 4.485e+05 0.00e+00 e 0 132 134 0 309 4.877 2.649 1 U 2.911e+05 0.00e+00 e 0 132 135 0 317 7.995 8.382 1 U 3.369e+05 0.00e+00 e 0 130 144 0 318 4.877 8.382 1 U 2.770e+05 0.00e+00 e 0 132 144 0 319 2.831 8.382 1 U 5.469e+04 0.00e+00 e 0 134 144 0 320 2.649 8.382 1 U 3.649e+04 0.00e+00 e 0 135 144 0 325 4.153 8.382 1 U 4.054e+05 0.00e+00 e 0 146 144 0 326 2.093 8.382 1 U 2.036e+05 0.00e+00 e 0 148 144 0 327 1.974 8.382 1 U 4.500e+05 0.00e+00 e 0 149 144 0 328 2.360 8.382 1 U 2.160e+05 0.00e+00 e 0 154 144 0 338 2.360 2.093 1 U 2.844e+05 0.00e+00 e 0 154 148 0 339 2.360 1.974 1 U 1.451e+06 0.00e+00 e 0 154 149 0 348 6.837 7.435 1 U 5.170e+06 0.00e+00 e 0 158 157 0 349 4.153 2.093 1 U 4.101e+05 0.00e+00 e 0 146 148 0 350 4.153 1.974 1 U 1.704e+05 0.00e+00 e 0 146 149 0 351 4.153 2.360 1 U 2.404e+05 0.00e+00 e 0 146 154 0 352 2.093 1.974 1 U 2.429e+06 0.00e+00 e 0 148 149 0 363 4.153 8.399 1 U 3.070e+05 0.00e+00 e 0 146 162 0 364 2.093 8.399 1 U 9.147e+04 0.00e+00 e 0 148 162 0 365 1.974 8.399 1 U 1.507e+05 0.00e+00 e 0 149 162 0 366 2.360 8.399 1 U 2.301e+04 0.00e+00 e 0 154 162 0 372 4.584 8.399 1 U 6.704e+05 0.00e+00 e 0 164 162 0 373 2.761 8.399 1 U 2.272e+05 0.00e+00 e 0 166 162 0 374 2.667 8.399 1 U 3.431e+05 0.00e+00 e 0 167 162 0 377 2.761 2.667 1 U 1.036e+07 0.00e+00 e 0 166 167 0 381 4.584 2.761 1 U 5.252e+05 0.00e+00 e 0 164 166 0 382 4.584 2.667 1 U 4.981e+05 0.00e+00 e 0 164 167 0 388 7.828 8.399 1 U 4.094e+05 0.00e+00 e 0 173 162 0 393 4.584 7.828 1 U 4.104e+05 0.00e+00 e 0 164 173 0 394 2.761 7.828 1 U 9.376e+04 0.00e+00 e 0 166 173 0 395 2.667 7.828 1 U 1.099e+05 0.00e+00 e 0 167 173 0 396 4.672 7.828 1 U 3.203e+05 0.00e+00 e 0 175 173 0 397 3.125 7.828 1 U 2.809e+05 0.00e+00 e 0 177 173 0 398 2.935 7.828 1 U 5.491e+05 0.00e+00 e 0 178 173 0 399 3.125 7.087 1 U 7.828e+05 0.00e+00 e 0 177 180 0 400 2.935 7.087 1 U 8.196e+05 0.00e+00 e 0 178 180 0 401 3.125 6.819 1 U 5.711e+04 0.00e+00 e 0 177 181 0 402 2.935 6.819 1 U 7.052e+04 0.00e+00 e 0 178 181 0 406 3.125 2.935 1 U 9.879e+06 0.00e+00 e 0 177 178 0 414 6.819 7.087 1 U 2.360e+06 0.00e+00 e 0 181 180 0 415 4.672 3.125 1 U 7.175e+05 0.00e+00 e 0 175 177 0 416 4.672 2.935 1 U 4.104e+05 0.00e+00 e 0 175 178 0 422 7.828 7.937 1 U 4.023e+05 0.00e+00 e 0 173 196 0 423 4.672 7.937 1 U 1.683e+05 0.00e+00 e 0 175 196 0 424 3.125 7.937 1 U 7.191e+04 0.00e+00 e 0 177 196 0 425 2.935 7.937 1 U 1.682e+05 0.00e+00 e 0 178 196 0 430 4.735 7.937 1 U 1.391e+05 0.00e+00 e 0 198 196 0 431 3.311 7.937 1 U 8.478e+04 0.00e+00 e 0 200 196 0 432 2.839 7.937 1 U 5.696e+05 0.00e+00 e 0 201 196 0 435 3.311 2.839 1 U 4.940e+06 0.00e+00 e 0 200 201 0 439 4.735 3.311 1 U 4.249e+05 0.00e+00 e 0 198 200 0 440 4.735 2.839 1 U 1.057e+05 0.00e+00 e 0 198 201 0 446 5.175 3.961 1 U 1.297e+06 0.00e+00 e 0 46 72 0 447 5.175 3.879 1 U 9.705e+05 0.00e+00 e 0 46 73 0 451 4.280 8.517 3 U 5.783e+04 0.00e+00 e 0 63 96 0 452 3.311 8.516 3 U 8.817e+04 0.00e+00 e 0 50 96 0 453 2.844 7.828 3 U 6.987e+04 0.00e+00 e 0 134 173 0 454 4.157 7.827 3 U 4.871e+04 0.00e+00 e 0 98 87 0 455 3.320 7.836 3 U 1.199e+05 0.00e+00 e 0 50 87 0 456 4.870 8.399 3 U 6.148e+04 0.00e+00 e 0 132 144 0 457 4.491 7.542 4 U 3.208e+04 0.00e+00 e 0 89 139 0 458 1.382 7.319 4 U 2.695e+04 0.00e+00 e 0 80 57 0 459 1.386 8.516 3 U 4.177e+04 0.00e+00 e 0 80 96 0 460 4.271 8.028 3 U 9.364e+04 0.00e+00 e 0 63 106 0 461 2.948 8.029 3 U 4.722e+04 0.00e+00 e 0 120 106 0 462 2.782 8.028 4 U 1.836e+04 0.00e+00 e 0 0 0 0 463 4.156 7.995 3 U 7.384e+04 0.00e+00 e 0 98 130 0 464 4.156 7.937 3 U 6.477e+04 0.00e+00 e 0 146 196 0 465 7.082 7.828 3 U 1.235e+05 0.00e+00 e 0 180 173 0 466 2.845 7.573 4 U 1.749e+05 0.00e+00 e 0 0 0 0 467 1.383 7.572 3 U 4.101e+04 0.00e+00 e 0 80 125 0 468 2.776 7.539 3 U 6.506e+04 0.00e+00 e 0 121 139 0 469 2.933 7.541 3 U 2.813e+04 0.00e+00 e 0 120 139 0 470 4.875 7.540 3 U 1.302e+04 0.00e+00 e 0 132 139 0 471 2.785 7.037 3 U 3.589e+04 0.00e+00 e 0 121 140 0 472 2.936 7.037 3 U 2.264e+04 0.00e+00 e 0 120 140 0 473 2.664 7.084 3 U 6.947e+04 0.00e+00 e 0 0 0 0 474 2.830 7.084 3 U 7.733e+04 0.00e+00 e 0 134 180 0 475 2.785 7.085 4 U 4.738e+04 0.00e+00 e 0 0 0 0 477 4.678 7.087 3 U 3.182e+05 0.00e+00 e 0 175 180 0 479 1.395 6.899 3 U 2.515e+04 0.00e+00 e 0 80 126 0 480 2.794 6.819 4 U 3.411e+04 0.00e+00 e 0 0 0 0 481 2.842 6.819 3 U 2.343e+04 0.00e+00 e 0 134 181 0 482 3.316 6.817 4 U 1.800e+04 0.00e+00 e 0 0 0 0 483 4.672 6.819 3 U 5.905e+04 0.00e+00 e 0 175 181 0 484 4.456 4.146 3 U 5.850e+04 0.00e+00 e 0 27 98 0 486 4.151 2.839 3 U 2.743e+05 0.00e+00 e 0 146 201 0 487 4.154 2.651 4 U 1.254e+05 0.00e+00 e 0 98 135 0 488 4.291 1.451 3 U 2.955e+05 0.00e+00 e 0 63 99 0 489 4.456 1.447 3 U 4.774e+05 0.00e+00 e 0 27 99 0 491 3.855 7.318 4 U 4.242e+04 0.00e+00 e 0 40 57 0 492 4.656 7.319 4 U 1.109e+05 0.00e+00 e 0 18 57 0 493 5.174 7.318 3 U 2.530e+04 0.00e+00 e 0 46 57 0 494 2.647 6.818 1 U 2.240e+04 0.00e+00 e 0 0 0 0 495 4.148 3.314 1 U 9.401e+04 0.00e+00 e 0 146 200 0 496 3.316 7.085 1 U 3.046e+04 0.00e+00 e 0 0 0 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 . . 9.9972 ppm . . . 4.695 . . 30919 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30919 1 stop_ save_