data_30913 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30913 _Entry.Title ; NMR structure of EpI[Y(SO)315Y]-OH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-26 _Entry.Accession_date 2021-05-26 _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. . . 30913 2 K. Rosengren K. J. . . 30913 3 H. Lee H. S. . . 30913 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Alpha4/7 pattern' . 30913 TOXIN . 30913 'cysteine framework CC-C-C' . 30913 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30913 spectral_peak_list 1 30913 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30913 '15N chemical shifts' 15 30913 '1H chemical shifts' 87 30913 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 . 30913 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7N0T 'BMRB Entry Tracking System' 30913 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30913 _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. . . . 30913 1 2 H. Lee H. S. . . 30913 1 3 S. Swaminathan S. . . . 30913 1 4 L. Goodwin L. . . . 30913 1 5 N. Rai N. . . . 30913 1 6 B. Ushay B. . . . 30913 1 7 R. Lewis R. J. . . 30913 1 8 K. Rosengren K. J. . . 30913 1 9 A. Conibear A. C. . . 30913 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30913 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin EpI' _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 . . . . . . 30913 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 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 30913 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30913 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30913 _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 ; GCCSDPRCNMNNPDYC ; _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 16 _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 1792.993 _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 . 30913 1 2 . CYS . 30913 1 3 . CYS . 30913 1 4 . SER . 30913 1 5 . ASP . 30913 1 6 . PRO . 30913 1 7 . ARG . 30913 1 8 . CYS . 30913 1 9 . ASN . 30913 1 10 . MET . 30913 1 11 . ASN . 30913 1 12 . ASN . 30913 1 13 . PRO . 30913 1 14 . ASP . 30913 1 15 . TYR . 30913 1 16 . CYS . 30913 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 30913 1 . CYS 2 2 30913 1 . CYS 3 3 30913 1 . SER 4 4 30913 1 . ASP 5 5 30913 1 . PRO 6 6 30913 1 . ARG 7 7 30913 1 . CYS 8 8 30913 1 . ASN 9 9 30913 1 . MET 10 10 30913 1 . ASN 11 11 30913 1 . ASN 12 12 30913 1 . PRO 13 13 30913 1 . ASP 14 14 30913 1 . TYR 15 15 30913 1 . CYS 16 16 30913 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 30913 _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 . 88764 organism . 'Conus episcopatus' "Bishop's cone" . . Eukaryota Metazoa Conus episcopatus . . . . . . . . . . . . . 30913 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 30913 _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' 30913 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30913 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL Alpha-conotoxin EpI[Y(SO3)15Y]-OH, 10 uM DSS, 0.5 uM NaOH, 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 EpI[Y(SO3)15Y]-OH' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30913 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 30913 1 3 NaOH 'natural abundance' . . . . . . 0.5 . . uM . . . . 30913 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 30913 _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' 15 . mM 30913 1 pH 6.0 . pH 30913 1 pressure 1 . atm 30913 1 temperature 298 . K 30913 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30913 _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.' . . 30913 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30913 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30913 _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' . . 30913 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30913 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30913 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30913 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30913 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 30913 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryoprobe' _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 30913 _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 . . . 30913 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 30913 _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 . . . . . . . . . . . . . . . . . 30913 1 2 '1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30913 1 3 '1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30913 1 4 '1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30913 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 30913 _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 . . . . . 30913 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30913 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30913 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 30913 _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' . . . 30913 1 2 '1H-1H NOESY' . . . 30913 1 3 '1H-15N HSQC' . . . 30913 1 4 '1H-13C HSQC' . . . 30913 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 3.877 0.000 . . . . . A A 1 GLY HA2 . 30913 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.877 0.000 . . . . . A A 1 GLY HA3 . 30913 1 3 . 1 . 1 1 1 GLY CA C 13 43.516 0.000 . . . . . A A 1 GLY CA . 30913 1 4 . 1 . 1 2 2 CYS HA H 1 4.682 0.001 . . . . . A A 2 CYS HA . 30913 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.261 0.000 . . . . . A A 2 CYS HB2 . 30913 1 6 . 1 . 1 2 2 CYS HB3 H 1 3.164 0.011 . . . . . A A 2 CYS HB3 . 30913 1 7 . 1 . 1 2 2 CYS CA C 13 57.100 0.000 . . . . . A A 2 CYS CA . 30913 1 8 . 1 . 1 2 2 CYS CB C 13 41.841 0.000 . . . . . A A 2 CYS CB . 30913 1 9 . 1 . 1 3 3 CYS H H 1 8.662 0.001 . . . . . A A 3 CYS H . 30913 1 10 . 1 . 1 3 3 CYS HA H 1 4.526 0.002 . . . . . A A 3 CYS HA . 30913 1 11 . 1 . 1 3 3 CYS HB2 H 1 3.259 0.011 . . . . . A A 3 CYS HB2 . 30913 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.005 0.012 . . . . . A A 3 CYS HB3 . 30913 1 13 . 1 . 1 3 3 CYS CA C 13 58.234 0.000 . . . . . A A 3 CYS CA . 30913 1 14 . 1 . 1 3 3 CYS CB C 13 39.101 0.000 . . . . . A A 3 CYS CB . 30913 1 15 . 1 . 1 3 3 CYS N N 15 115.786 0.000 . . . . . A A 3 CYS N . 30913 1 16 . 1 . 1 4 4 SER H H 1 8.203 0.001 . . . . . A A 4 SER H . 30913 1 17 . 1 . 1 4 4 SER HA H 1 4.391 0.002 . . . . . A A 4 SER HA . 30913 1 18 . 1 . 1 4 4 SER HB2 H 1 4.003 0.000 . . . . . A A 4 SER HB2 . 30913 1 19 . 1 . 1 4 4 SER HB3 H 1 3.912 0.000 . . . . . A A 4 SER HB3 . 30913 1 20 . 1 . 1 4 4 SER CA C 13 58.852 0.000 . . . . . A A 4 SER CA . 30913 1 21 . 1 . 1 4 4 SER CB C 13 63.252 0.000 . . . . . A A 4 SER CB . 30913 1 22 . 1 . 1 4 4 SER N N 15 113.875 0.000 . . . . . A A 4 SER N . 30913 1 23 . 1 . 1 5 5 ASP H H 1 7.836 0.002 . . . . . A A 5 ASP H . 30913 1 24 . 1 . 1 5 5 ASP HA H 1 5.064 0.003 . . . . . A A 5 ASP HA . 30913 1 25 . 1 . 1 5 5 ASP HB2 H 1 3.039 0.011 . . . . . A A 5 ASP HB2 . 30913 1 26 . 1 . 1 5 5 ASP HB3 H 1 2.616 0.011 . . . . . A A 5 ASP HB3 . 30913 1 27 . 1 . 1 5 5 ASP CA C 13 50.962 0.000 . . . . . A A 5 ASP CA . 30913 1 28 . 1 . 1 5 5 ASP CB C 13 43.198 0.000 . . . . . A A 5 ASP CB . 30913 1 29 . 1 . 1 5 5 ASP N N 15 123.608 0.000 . . . . . A A 5 ASP N . 30913 1 30 . 1 . 1 6 6 PRO HA H 1 4.390 0.002 . . . . . A A 6 PRO HA . 30913 1 31 . 1 . 1 6 6 PRO HB2 H 1 2.389 0.009 . . . . . A A 6 PRO HB2 . 30913 1 32 . 1 . 1 6 6 PRO HB3 H 1 1.974 0.010 . . . . . A A 6 PRO HB3 . 30913 1 33 . 1 . 1 6 6 PRO HG2 H 1 2.058 0.003 . . . . . A A 6 PRO HG2 . 30913 1 34 . 1 . 1 6 6 PRO HG3 H 1 2.058 0.003 . . . . . A A 6 PRO HG3 . 30913 1 35 . 1 . 1 6 6 PRO HD2 H 1 3.934 0.013 . . . . . A A 6 PRO HD2 . 30913 1 36 . 1 . 1 6 6 PRO HD3 H 1 3.934 0.013 . . . . . A A 6 PRO HD3 . 30913 1 37 . 1 . 1 6 6 PRO CA C 13 64.595 0.000 . . . . . A A 6 PRO CA . 30913 1 38 . 1 . 1 6 6 PRO CB C 13 32.284 0.000 . . . . . A A 6 PRO CB . 30913 1 39 . 1 . 1 6 6 PRO CG C 13 27.230 0.000 . . . . . A A 6 PRO CG . 30913 1 40 . 1 . 1 6 6 PRO CD C 13 51.174 0.000 . . . . . A A 6 PRO CD . 30913 1 41 . 1 . 1 7 7 ARG H H 1 8.346 0.002 . . . . . A A 7 ARG H . 30913 1 42 . 1 . 1 7 7 ARG HA H 1 4.169 0.004 . . . . . A A 7 ARG HA . 30913 1 43 . 1 . 1 7 7 ARG HB2 H 1 1.824 0.012 . . . . . A A 7 ARG HB2 . 30913 1 44 . 1 . 1 7 7 ARG HB3 H 1 1.725 0.010 . . . . . A A 7 ARG HB3 . 30913 1 45 . 1 . 1 7 7 ARG HG2 H 1 1.620 0.012 . . . . . A A 7 ARG HG2 . 30913 1 46 . 1 . 1 7 7 ARG HG3 H 1 1.620 0.012 . . . . . A A 7 ARG HG3 . 30913 1 47 . 1 . 1 7 7 ARG HD2 H 1 3.181 0.024 . . . . . A A 7 ARG HD2 . 30913 1 48 . 1 . 1 7 7 ARG HD3 H 1 3.120 0.007 . . . . . A A 7 ARG HD3 . 30913 1 49 . 1 . 1 7 7 ARG HE H 1 7.492 0.002 . . . . . A A 7 ARG HE . 30913 1 50 . 1 . 1 7 7 ARG CA C 13 57.028 0.000 . . . . . A A 7 ARG CA . 30913 1 51 . 1 . 1 7 7 ARG CB C 13 29.709 0.000 . . . . . A A 7 ARG CB . 30913 1 52 . 1 . 1 7 7 ARG CG C 13 27.124 0.000 . . . . . A A 7 ARG CG . 30913 1 53 . 1 . 1 7 7 ARG CD C 13 43.180 0.000 . . . . . A A 7 ARG CD . 30913 1 54 . 1 . 1 7 7 ARG N N 15 116.638 0.000 . . . . . A A 7 ARG N . 30913 1 55 . 1 . 1 7 7 ARG NE N 15 84.805 0.000 . . . . . A A 7 ARG NE . 30913 1 56 . 1 . 1 8 8 CYS H H 1 7.963 0.006 . . . . . A A 8 CYS H . 30913 1 57 . 1 . 1 8 8 CYS HA H 1 4.419 0.004 . . . . . A A 8 CYS HA . 30913 1 58 . 1 . 1 8 8 CYS HB2 H 1 3.603 0.013 . . . . . A A 8 CYS HB2 . 30913 1 59 . 1 . 1 8 8 CYS HB3 H 1 3.312 0.012 . . . . . A A 8 CYS HB3 . 30913 1 60 . 1 . 1 8 8 CYS CA C 13 57.607 0.000 . . . . . A A 8 CYS CA . 30913 1 61 . 1 . 1 8 8 CYS CB C 13 41.689 0.000 . . . . . A A 8 CYS CB . 30913 1 62 . 1 . 1 8 8 CYS N N 15 119.046 0.000 . . . . . A A 8 CYS N . 30913 1 63 . 1 . 1 9 9 ASN H H 1 8.549 0.001 . . . . . A A 9 ASN H . 30913 1 64 . 1 . 1 9 9 ASN HA H 1 4.541 0.002 . . . . . A A 9 ASN HA . 30913 1 65 . 1 . 1 9 9 ASN HB2 H 1 2.878 0.011 . . . . . A A 9 ASN HB2 . 30913 1 66 . 1 . 1 9 9 ASN HB3 H 1 2.878 0.011 . . . . . A A 9 ASN HB3 . 30913 1 67 . 1 . 1 9 9 ASN HD21 H 1 7.565 0.003 . . . . . A A 9 ASN HD21 . 30913 1 68 . 1 . 1 9 9 ASN HD22 H 1 6.886 0.005 . . . . . A A 9 ASN HD22 . 30913 1 69 . 1 . 1 9 9 ASN CA C 13 54.467 0.000 . . . . . A A 9 ASN CA . 30913 1 70 . 1 . 1 9 9 ASN CB C 13 38.773 0.000 . . . . . A A 9 ASN CB . 30913 1 71 . 1 . 1 9 9 ASN N N 15 121.656 0.000 . . . . . A A 9 ASN N . 30913 1 72 . 1 . 1 9 9 ASN ND2 N 15 112.320 0.000 . . . . . A A 9 ASN ND2 . 30913 1 73 . 1 . 1 10 10 MET H H 1 8.000 0.001 . . . . . A A 10 MET H . 30913 1 74 . 1 . 1 10 10 MET HA H 1 4.271 0.002 . . . . . A A 10 MET HA . 30913 1 75 . 1 . 1 10 10 MET HB2 H 1 2.044 0.019 . . . . . A A 10 MET HB2 . 30913 1 76 . 1 . 1 10 10 MET HB3 H 1 2.053 0.021 . . . . . A A 10 MET HB3 . 30913 1 77 . 1 . 1 10 10 MET HG2 H 1 2.528 0.014 . . . . . A A 10 MET HG2 . 30913 1 78 . 1 . 1 10 10 MET HG3 H 1 2.528 0.014 . . . . . A A 10 MET HG3 . 30913 1 79 . 1 . 1 10 10 MET HE1 H 1 2.032 0.000 . . . . . A A 10 MET HE1 . 30913 1 80 . 1 . 1 10 10 MET HE2 H 1 2.032 0.000 . . . . . A A 10 MET HE2 . 30913 1 81 . 1 . 1 10 10 MET HE3 H 1 2.032 0.000 . . . . . A A 10 MET HE3 . 30913 1 82 . 1 . 1 10 10 MET CA C 13 56.822 0.000 . . . . . A A 10 MET CA . 30913 1 83 . 1 . 1 10 10 MET CB C 13 32.341 0.000 . . . . . A A 10 MET CB . 30913 1 84 . 1 . 1 10 10 MET CG C 13 31.814 0.000 . . . . . A A 10 MET CG . 30913 1 85 . 1 . 1 10 10 MET CE C 13 16.859 0.000 . . . . . A A 10 MET CE . 30913 1 86 . 1 . 1 10 10 MET N N 15 118.471 0.000 . . . . . A A 10 MET N . 30913 1 87 . 1 . 1 11 11 ASN H H 1 8.088 0.002 . . . . . A A 11 ASN H . 30913 1 88 . 1 . 1 11 11 ASN HA H 1 4.652 0.004 . . . . . A A 11 ASN HA . 30913 1 89 . 1 . 1 11 11 ASN HB2 H 1 2.883 0.016 . . . . . A A 11 ASN HB2 . 30913 1 90 . 1 . 1 11 11 ASN HB3 H 1 2.755 0.013 . . . . . A A 11 ASN HB3 . 30913 1 91 . 1 . 1 11 11 ASN HD21 H 1 7.524 0.001 . . . . . A A 11 ASN HD21 . 30913 1 92 . 1 . 1 11 11 ASN HD22 H 1 6.846 0.002 . . . . . A A 11 ASN HD22 . 30913 1 93 . 1 . 1 11 11 ASN CA C 13 53.663 0.000 . . . . . A A 11 ASN CA . 30913 1 94 . 1 . 1 11 11 ASN CB C 13 38.787 0.000 . . . . . A A 11 ASN CB . 30913 1 95 . 1 . 1 11 11 ASN N N 15 116.952 0.000 . . . . . A A 11 ASN N . 30913 1 96 . 1 . 1 11 11 ASN ND2 N 15 112.414 0.000 . . . . . A A 11 ASN ND2 . 30913 1 97 . 1 . 1 12 12 ASN H H 1 7.874 0.016 . . . . . A A 12 ASN H . 30913 1 98 . 1 . 1 12 12 ASN HA H 1 5.011 0.005 . . . . . A A 12 ASN HA . 30913 1 99 . 1 . 1 12 12 ASN HB2 H 1 2.776 0.015 . . . . . A A 12 ASN HB2 . 30913 1 100 . 1 . 1 12 12 ASN HB3 H 1 2.690 0.010 . . . . . A A 12 ASN HB3 . 30913 1 101 . 1 . 1 12 12 ASN HD21 H 1 7.636 0.024 . . . . . A A 12 ASN HD21 . 30913 1 102 . 1 . 1 12 12 ASN HD22 H 1 6.966 0.011 . . . . . A A 12 ASN HD22 . 30913 1 103 . 1 . 1 12 12 ASN CA C 13 51.593 0.000 . . . . . A A 12 ASN CA . 30913 1 104 . 1 . 1 12 12 ASN CB C 13 39.469 0.000 . . . . . A A 12 ASN CB . 30913 1 105 . 1 . 1 12 12 ASN N N 15 118.432 0.000 . . . . . A A 12 ASN N . 30913 1 106 . 1 . 1 12 12 ASN ND2 N 15 113.872 0.000 . . . . . A A 12 ASN ND2 . 30913 1 107 . 1 . 1 13 13 PRO HA H 1 4.448 0.003 . . . . . A A 13 PRO HA . 30913 1 108 . 1 . 1 13 13 PRO HB2 H 1 2.236 0.019 . . . . . A A 13 PRO HB2 . 30913 1 109 . 1 . 1 13 13 PRO HB3 H 1 1.938 0.010 . . . . . A A 13 PRO HB3 . 30913 1 110 . 1 . 1 13 13 PRO HG2 H 1 1.985 0.010 . . . . . A A 13 PRO HG2 . 30913 1 111 . 1 . 1 13 13 PRO HG3 H 1 1.989 0.015 . . . . . A A 13 PRO HG3 . 30913 1 112 . 1 . 1 13 13 PRO HD2 H 1 3.677 0.017 . . . . . A A 13 PRO HD2 . 30913 1 113 . 1 . 1 13 13 PRO HD3 H 1 3.596 0.010 . . . . . A A 13 PRO HD3 . 30913 1 114 . 1 . 1 13 13 PRO CA C 13 64.269 0.000 . . . . . A A 13 PRO CA . 30913 1 115 . 1 . 1 13 13 PRO CB C 13 31.911 0.000 . . . . . A A 13 PRO CB . 30913 1 116 . 1 . 1 13 13 PRO CG C 13 27.103 0.000 . . . . . A A 13 PRO CG . 30913 1 117 . 1 . 1 13 13 PRO CD C 13 50.610 0.000 . . . . . A A 13 PRO CD . 30913 1 118 . 1 . 1 14 14 ASP H H 1 8.315 0.001 . . . . . A A 14 ASP H . 30913 1 119 . 1 . 1 14 14 ASP HA H 1 4.491 0.003 . . . . . A A 14 ASP HA . 30913 1 120 . 1 . 1 14 14 ASP HB2 H 1 2.536 0.013 . . . . . A A 14 ASP HB2 . 30913 1 121 . 1 . 1 14 14 ASP HB3 H 1 2.477 0.015 . . . . . A A 14 ASP HB3 . 30913 1 122 . 1 . 1 14 14 ASP CA C 13 54.828 0.000 . . . . . A A 14 ASP CA . 30913 1 123 . 1 . 1 14 14 ASP CB C 13 40.638 0.000 . . . . . A A 14 ASP CB . 30913 1 124 . 1 . 1 14 14 ASP N N 15 118.340 0.000 . . . . . A A 14 ASP N . 30913 1 125 . 1 . 1 15 15 TYR H H 1 7.773 0.003 . . . . . A A 15 TYR H . 30913 1 126 . 1 . 1 15 15 TYR HA H 1 4.538 0.001 . . . . . A A 15 TYR HA . 30913 1 127 . 1 . 1 15 15 TYR HB2 H 1 3.104 0.010 . . . . . A A 15 TYR HB2 . 30913 1 128 . 1 . 1 15 15 TYR HB3 H 1 2.939 0.015 . . . . . A A 15 TYR HB3 . 30913 1 129 . 1 . 1 15 15 TYR HD1 H 1 7.080 0.015 . . . . . A A 15 TYR HD1 . 30913 1 130 . 1 . 1 15 15 TYR HD2 H 1 7.080 0.015 . . . . . A A 15 TYR HD2 . 30913 1 131 . 1 . 1 15 15 TYR HE1 H 1 6.804 0.008 . . . . . A A 15 TYR HE1 . 30913 1 132 . 1 . 1 15 15 TYR HE2 H 1 6.804 0.008 . . . . . A A 15 TYR HE2 . 30913 1 133 . 1 . 1 15 15 TYR CA C 13 57.174 0.000 . . . . . A A 15 TYR CA . 30913 1 134 . 1 . 1 15 15 TYR CB C 13 39.342 0.000 . . . . . A A 15 TYR CB . 30913 1 135 . 1 . 1 15 15 TYR CD1 C 13 133.117 0.000 . . . . . A A 15 TYR CD1 . 30913 1 136 . 1 . 1 15 15 TYR CE1 C 13 118.261 0.000 . . . . . A A 15 TYR CE1 . 30913 1 137 . 1 . 1 15 15 TYR N N 15 118.528 0.000 . . . . . A A 15 TYR N . 30913 1 138 . 1 . 1 16 16 CYS H H 1 7.771 0.001 . . . . . A A 16 CYS H . 30913 1 139 . 1 . 1 16 16 CYS HA H 1 4.550 0.012 . . . . . A A 16 CYS HA . 30913 1 140 . 1 . 1 16 16 CYS HB2 H 1 3.287 0.009 . . . . . A A 16 CYS HB2 . 30913 1 141 . 1 . 1 16 16 CYS HB3 H 1 2.866 0.008 . . . . . A A 16 CYS HB3 . 30913 1 142 . 1 . 1 16 16 CYS CA C 13 56.213 0.000 . . . . . A A 16 CYS CA . 30913 1 143 . 1 . 1 16 16 CYS CB C 13 42.330 0.000 . . . . . A A 16 CYS CB . 30913 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 30913 _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 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 8.347 4.160 1 U 4.135944E+09 0.000000E+00 e 0 74 76 #QU 0.872 #SUP 0.87 3 8.347 1.603 1 U 2.615177E+09 0.000000E+00 e 0 74 82 #VC 0.48649 #QU 0.549 #SUP 0.81 74 83 #VC 0.51351 #QU 0.586 #SUP 0.81 4 8.347 1.711 1 U 1.502023E+09 0.000000E+00 e 0 74 79 #QU 0.708 #SUP 0.71 5 8.347 1.814 1 U 9.697313E+08 0.000000E+00 e 0 74 78 #QU 0.850 #SUP 0.85 8 1.838 4.161 1 U 2.214120E+09 0.000000E+00 e 0 78 76 #QU 0.545 #SUP 0.54 9 1.735 4.159 1 U 1.825047E+09 0.000000E+00 e 0 79 76 #QU 0.664 #SUP 0.66 10 1.631 4.159 1 U 3.920385E+09 0.000000E+00 e 0 82 76 #QU 0.497 #SUP 0.50 11 1.629 3.199 1 U 6.899458E+10 0.000000E+00 e 0 82 86 #VC 0.50000 #QU 0.486 #SUP 0.74 83 86 #VC 0.50000 #QU 0.486 #SUP 0.74 13 1.840 3.121 1 U 4.426094E+09 0.000000E+00 e 0 78 87 #QU 0.327 #SUP 0.33 14 1.631 1.814 1 U 6.137390E+09 0.000000E+00 e 0 82 78 #VC 0.50000 #QU 0.630 #SUP 0.86 83 78 #VC 0.50000 #QU 0.630 #SUP 0.86 15 1.729 1.816 1 U 1.579435E+09 0.000000E+00 e 0 79 78 #QU 0.867 #SUP 0.87 16 1.629 1.715 1 U 4.170330E+09 0.000000E+00 e 0 83 79 #QU 0.558 #SUP 0.56 17 7.965 4.418 1 U 3.861988E+09 0.000000E+00 e 0 103 105 #QU 0.988 #SUP 0.99 18 7.965 3.597 1 U 4.185510E+09 0.000000E+00 e 0 103 107 #QU 0.873 #SUP 0.87 19 7.965 3.296 1 U 3.512347E+09 0.000000E+00 e 0 103 108 #QU 0.493 #SUP 0.49 20 3.315 3.599 1 U 6.187648E+08 0.000000E+00 e 0 108 107 #QU 0.953 #SUP 0.95 21 3.317 4.419 1 U 4.293121E+09 0.000000E+00 e 0 108 105 #QU 0.803 #SUP 0.80 22 3.608 4.420 1 U 8.554691E+08 0.000000E+00 e 0 107 105 #QU 0.938 #SUP 0.94 23 8.550 4.541 1 U 1.770147E+09 0.000000E+00 e 0 114 116 #QU 0.998 #SUP 1.00 24 8.549 2.876 1 U 4.230614E+09 0.000000E+00 e 0 114 118 #VC 0.45161 #QU 0.437 #SUP 0.72 114 119 #VC 0.54839 #QU 0.503 #SUP 0.72 25 2.893 4.542 1 U 9.169130E+09 0.000000E+00 e 0 118 116 #QU 0.401 #SUP 0.40 26 8.000 4.270 1 U 2.496190E+09 0.000000E+00 e 0 130 132 #QU 0.998 #SUP 1.00 27 8.000 2.528 1 U 1.898966E+09 0.000000E+00 e 0 130 138 #VC 0.45000 #QU 0.351 #SUP 0.62 130 139 #VC 0.55000 #QU 0.412 #SUP 0.62 28 8.000 2.028 1 U 1.403267E+09 0.000000E+00 e 0 130 134 #QU 0.556 #SUP 0.56 29 2.542 4.266 1 U 3.606614E+09 0.000000E+00 e 0 138 132 #QU 0.490 #SUP 0.49 30 2.054 4.266 1 U 8.701750E+09 0.000000E+00 e 0 135 132 #QU 0.837 #SUP 0.84 31 2.055 2.530 1 U 2.355322E+10 0.000000E+00 e 0 134 138 #VC 0.16127 #QU 0.280 #SUP 0.91 134 139 #VC 0.35837 #QU 0.619 #SUP 0.91 135 138 #VC 0.26420 #QU 0.465 #SUP 0.91 135 139 #VC 0.21616 #QU 0.390 #SUP 0.91 32 8.087 4.649 1 U 2.424541E+09 0.000000E+00 e 0 150 152 #QU 0.983 #SUP 0.98 33 8.088 2.875 1 U 2.933057E+08 0.000000E+00 e 0 150 154 #QU 0.903 #SUP 0.90 34 8.088 2.750 1 U 3.897948E+09 0.000000E+00 e 0 150 155 #QU 0.514 #SUP 0.51 35 2.898 4.650 1 U 2.769413E+10 0.000000E+00 e 0 154 152 #QU 0.379 #SUP 0.38 36 2.767 4.648 1 U 2.437934E+09 0.000000E+00 e 0 155 152 #QU 0.680 #SUP 0.68 37 2.771 2.873 1 U 6.519578E+09 0.000000E+00 e 0 155 154 #QU 0.449 #SUP 0.45 38 7.880 5.011 1 U 4.578965E+09 0.000000E+00 e 0 166 168 #QU 0.914 #SUP 0.91 39 7.881 2.772 1 U 6.759402E+09 0.000000E+00 e 0 166 155 #QU 0.328 #SUP 0.33 40 7.881 2.680 1 U 7.243172E+09 0.000000E+00 e 0 166 171 #QU 0.413 #SUP 0.41 41 2.793 5.009 1 U 5.755640E+09 0.000000E+00 e 0 170 168 #QU 0.361 #SUP 0.36 42 2.702 5.011 1 U 4.484241E+09 0.000000E+00 e 0 171 168 #QU 0.698 #SUP 0.70 43 2.697 2.770 1 U 6.975281E+09 0.000000E+00 e 0 171 170 #QU 0.835 #SUP 0.84 44 8.316 4.499 1 U 1.011668E+10 0.000000E+00 e 0 199 201 #QU 0.881 #SUP 0.88 45 8.316 2.531 1 U 7.452704E+08 0.000000E+00 e 0 199 203 #QU 0.957 #SUP 0.96 46 8.316 2.468 1 U 7.278104E+09 0.000000E+00 e 0 199 204 #QU 0.685 #SUP 0.68 47 2.545 4.501 1 U 1.043847E+10 0.000000E+00 e 0 203 201 #QU 0.532 #SUP 0.53 48 2.486 4.501 1 U 6.297087E+08 0.000000E+00 e 0 204 201 #QU 0.696 #SUP 0.70 49 2.489 2.530 1 U 2.821532E+10 0.000000E+00 e 0 204 203 #QU 0.659 #SUP 0.66 50 8.203 4.389 1 U 1.862251E+09 0.000000E+00 e 0 32 34 #QU 0.994 #SUP 0.99 52 4.003 4.388 1 U 7.902562E+09 0.000000E+00 e 0 36 34 #QU 0.847 #SUP 0.85 53 7.832 5.058 1 U 3.440020E+08 0.000000E+00 e 0 44 46 #QU 0.907 #SUP 0.91 54 7.836 3.032 1 U 5.434960E+09 0.000000E+00 e 0 44 48 #QU 0.628 #SUP 0.63 55 7.836 2.606 1 U 4.409359E+09 0.000000E+00 e 0 44 49 #QU 0.827 #SUP 0.83 56 3.045 5.066 1 U 4.217340E+09 0.000000E+00 e 0 48 46 #QU 0.876 #SUP 0.88 57 2.615 5.067 1 U 1.120111E+09 0.000000E+00 e 0 49 46 #QU 0.983 #SUP 0.98 58 7.772 4.543 1 U 8.035685E+09 0.000000E+00 e 0 212 214 #VC 0.37561 #QU 0.958 #SUP 1.00 237 214 #VC 0.26293 #QU 0.595 #SUP 1.00 237 239 #VC 0.36146 #QU 0.922 #SUP 1.00 59 7.776 3.100 1 U 5.756117E+09 0.000000E+00 e 0 237 216 #QU 0.491 #SUP 0.49 60 7.776 2.939 1 U 1.888427E+10 0.000000E+00 e 0 212 217 #QU 0.404 #SUP 0.40 61 7.082 6.789 1 U 3.131401E+10 0.000000E+00 e 0 219 220 #QU 0.691 #SUP 0.69 62 7.772 4.543 1 U 7.933327E+09 0.000000E+00 e 0 212 214 #VC 0.37561 #QU 0.958 #SUP 1.00 237 214 #VC 0.26293 #QU 0.595 #SUP 1.00 237 239 #VC 0.36146 #QU 0.922 #SUP 1.00 63 7.770 3.286 1 U 6.298219E+09 0.000000E+00 e 0 237 241 #QU 0.651 #SUP 0.65 64 7.770 2.845 1 U 9.201441E+08 0.000000E+00 e 0 237 242 #QU 0.474 #SUP 0.47 65 3.306 4.544 1 U 3.272331E+08 0.000000E+00 e 0 241 239 #QU 0.383 #SUP 0.38 66 2.881 4.547 1 U 5.405390E+09 0.000000E+00 e 0 118 116 #QU 0.540 #SUP 0.54 67 2.863 3.286 1 U 1.288022E+09 0.000000E+00 e 0 242 241 #QU 0.976 #SUP 0.98 68 8.662 4.529 1 U 1.235112E+09 0.000000E+00 e 0 21 23 #QU 0.986 #SUP 0.99 69 8.662 3.252 1 U 9.228809E+08 0.000000E+00 e 0 21 14 #VC 0.41179 #QU 0.576 #SUP 0.94 21 25 #VC 0.58821 #QU 0.869 #SUP 0.94 70 8.662 2.988 1 U 1.701216E+09 0.000000E+00 e 0 21 26 #QU 0.390 #SUP 0.39 71 3.941 4.388 1 U 5.909724E+08 0.000000E+00 e 0 70 58 #QU 0.879 #SUP 0.88 72 2.405 4.389 1 U 7.262649E+09 0.000000E+00 e 0 60 58 #QU 0.526 #SUP 0.53 73 1.981 4.388 1 U 1.818931E+10 0.000000E+00 e 0 61 58 #QU 0.879 #SUP 0.88 74 2.405 3.937 1 U 6.822460E+09 0.000000E+00 e 0 60 70 #QU 0.520 #SUP 0.52 75 1.982 3.946 1 U 1.588009E+09 0.000000E+00 e 0 61 70 #QU 0.677 #SUP 0.68 76 1.980 2.379 1 U 6.768608E+08 0.000000E+00 e 0 61 60 #QU 0.779 #SUP 0.78 77 2.055 4.384 1 U 3.387916E+08 0.000000E+00 e 0 66 58 #QU 0.923 #SUP 0.92 78 2.054 3.942 1 U 1.198783E+10 0.000000E+00 e 0 66 70 #QU 0.867 #SUP 0.87 79 2.057 2.373 1 U 4.856134E+09 0.000000E+00 e 0 66 60 #QU 0.662 #SUP 0.66 80 3.687 4.450 1 U 2.396043E+07 0.000000E+00 e 0 193 183 #QU 0.774 #SUP 0.77 81 3.602 4.453 1 U 1.579785E+08 0.000000E+00 e 0 194 183 #QU 0.878 #SUP 0.88 82 2.236 4.450 1 U 1.668249E+09 0.000000E+00 e 0 185 183 #QU 0.994 #SUP 0.99 83 1.940 4.448 1 U 1.638755E+10 0.000000E+00 e 0 186 183 #QU 0.990 #SUP 0.99 84 1.990 4.446 1 U 1.017135E+09 0.000000E+00 e 0 189 183 #QU 0.933 #SUP 0.93 86 2.238 3.676 1 U 6.513498E+08 0.000000E+00 e 0 185 193 #QU 0.988 #SUP 0.99 87 1.938 3.683 1 U 6.349352E+08 0.000000E+00 e 0 186 193 #QU 0.944 #SUP 0.94 88 2.238 3.596 1 U 2.054880E+08 0.000000E+00 e 0 185 194 #QU 0.990 #SUP 0.99 89 1.991 3.682 1 U 6.675889E+10 0.000000E+00 e 0 189 193 #QU 0.878 #SUP 0.88 90 1.990 3.597 1 U 1.543446E+09 0.000000E+00 e 0 189 194 #VC 0.48500 #QU 0.938 #SUP 1.00 190 194 #VC 0.51500 #QU 0.996 #SUP 1.00 91 1.938 3.599 1 U 8.131087E+08 0.000000E+00 e 0 186 194 #QU 0.986 #SUP 0.99 92 1.939 2.232 1 U 1.536410E+10 0.000000E+00 e 0 186 185 #QU 0.972 #SUP 0.97 93 1.989 2.226 1 U 4.000445E+10 0.000000E+00 e 0 190 185 #QU 0.852 #SUP 0.85 96 7.625 6.956 1 U 5.754282E+09 0.000000E+00 e 0 176 177 #QU 0.665 #SUP 0.67 97 7.528 6.830 1 U 6.221930E+09 0.000000E+00 e 0 160 161 #QU 0.638 #SUP 0.64 98 7.566 6.871 1 U 8.509580E+09 0.000000E+00 e 0 124 125 #QU 0.696 #SUP 0.70 99 2.621 3.029 1 U 7.316138E+08 0.000000E+00 e 0 49 48 #QU 0.801 #SUP 0.80 100 2.948 3.097 1 U 2.478359E+09 0.000000E+00 e 0 217 216 #QU 0.755 #SUP 0.76 102 3.117 4.543 1 U 1.242962E+09 0.000000E+00 e 0 216 214 #QU 0.630 #SUP 0.63 103 2.955 4.548 1 U 1.300086E+09 0.000000E+00 e 0 217 214 #QU 0.449 #SUP 0.45 104 3.274 4.535 1 U 5.472476E+07 0.000000E+00 e 0 14 23 #VC 0.17722 #QU 0.335 #SUP 0.93 25 23 #VC 0.25678 #QU 0.501 #SUP 0.93 241 214 #VC 0.33143 #QU 0.627 #SUP 0.93 241 239 #VC 0.23458 #QU 0.457 #SUP 0.93 105 2.860 4.538 1 U 1.431935E+09 0.000000E+00 e 0 118 116 #VC 0.27357 #QU 0.438 #SUP 0.91 119 116 #VC 0.27357 #QU 0.438 #SUP 0.91 242 239 #VC 0.45285 #QU 0.726 #SUP 0.91 106 3.261 4.678 1 U 2.224416E+09 0.000000E+00 e 0 14 12 #QU 0.860 #SUP 0.86 107 3.170 4.675 1 U 2.945095E+09 0.000000E+00 e 0 15 12 #QU 0.845 #SUP 0.85 108 3.011 4.528 1 U 2.711448E+09 0.000000E+00 e 0 26 23 #QU 0.908 #SUP 0.91 109 3.259 4.527 1 U 6.036480E+08 0.000000E+00 e 0 25 23 #QU 0.998 #SUP 1.00 111 3.912 4.394 1 U 9.825884E+09 0.000000E+00 e 0 37 34 #QU 0.847 #SUP 0.85 113 1.831 3.197 1 U 5.830677E+07 0.000000E+00 e 0 78 86 #QU 0.587 #SUP 0.59 115 1.631 3.120 1 U 9.344880E+07 0.000000E+00 e 0 82 87 #VC 0.50000 #QU 0.739 #SUP 0.93 83 87 #VC 0.50000 #QU 0.739 #SUP 0.93 117 8.661 4.683 1 U 1.711412E+08 0.000000E+00 e 0 21 12 #QU 0.996 #SUP 1.00 118 8.661 3.143 1 U 9.775899E+07 0.000000E+00 e 0 21 15 #QU 0.493 #SUP 0.49 121 3.013 3.245 1 U 3.025977E+09 0.000000E+00 e 0 26 25 #QU 0.623 #SUP 0.62 122 8.550 7.942 1 U 2.681766E+08 0.000000E+00 e 0 114 103 #QU 0.458 #SUP 0.46 123 8.550 4.413 1 U 3.946489E+08 0.000000E+00 e 0 114 105 #QU 0.942 #SUP 0.94 124 8.550 3.593 1 U 1.319346E+08 0.000000E+00 e 0 114 107 #QU 0.848 #SUP 0.85 125 8.000 4.541 1 U 2.665606E+08 0.000000E+00 e 0 130 116 #QU 1.000 #SUP 1.00 126 8.000 2.872 1 U 2.649037E+08 0.000000E+00 e 0 130 118 #VC 0.50000 #QU 0.909 #SUP 0.99 130 119 #VC 0.50000 #QU 0.862 #SUP 0.99 127 7.569 2.869 1 U 5.596372E+08 0.000000E+00 e 0 124 118 #VC 0.50000 #QU 0.844 #SUP 0.98 124 119 #VC 0.50000 #QU 0.844 #SUP 0.98 128 6.891 4.532 1 U 8.362313E+07 0.000000E+00 e 0 125 116 #QU 0.825 #SUP 0.83 129 6.891 2.868 1 U 3.443346E+08 0.000000E+00 e 0 125 118 #VC 0.45946 #QU 0.680 #SUP 0.94 125 119 #VC 0.54054 #QU 0.801 #SUP 0.94 130 8.348 7.950 1 U 6.312498E+08 0.000000E+00 e 0 74 103 #QU 0.731 #SUP 0.73 132 8.347 4.388 1 U 1.848045E+08 0.000000E+00 e 0 74 58 #QU 0.991 #SUP 0.99 133 8.346 3.930 1 U 3.084706E+08 0.000000E+00 e 0 74 70 #QU 0.900 #SUP 0.90 134 8.550 3.291 1 U 6.964558E+07 0.000000E+00 e 0 114 108 #QU 0.493 #SUP 0.49 135 8.346 1.979 1 U 3.786433E+08 0.000000E+00 e 0 74 61 #QU 0.878 #SUP 0.88 136 7.965 4.156 1 U 2.257982E+08 0.000000E+00 e 0 103 76 #QU 0.755 #SUP 0.76 137 7.965 1.811 1 U 1.577368E+08 0.000000E+00 e 0 103 78 #QU 0.755 #SUP 0.76 138 7.965 1.703 1 U 2.318349E+08 0.000000E+00 e 0 103 79 #QU 0.455 #SUP 0.46 139 7.965 1.603 1 U 9.128222E+07 0.000000E+00 e 0 103 82 #VC 0.47368 #QU 0.561 #SUP 0.83 103 83 #VC 0.52632 #QU 0.624 #SUP 0.83 140 8.319 7.764 1 U 4.744400E+08 0.000000E+00 e 0 199 212 #QU 0.831 #SUP 0.83 141 8.316 5.000 1 U 9.365347E+07 0.000000E+00 e 0 199 168 #QU 0.817 #SUP 0.82 142 8.316 4.456 1 U 1.017376E+09 0.000000E+00 e 0 199 183 #QU 0.900 #SUP 0.90 143 8.316 3.677 1 U 2.246294E+08 0.000000E+00 e 0 199 193 #QU 0.899 #SUP 0.90 144 8.317 3.599 1 U 6.845491E+07 0.000000E+00 e 0 199 194 #QU 0.974 #SUP 0.97 145 8.316 2.228 1 U 9.023684E+07 0.000000E+00 e 0 199 185 #QU 0.900 #SUP 0.90 146 8.317 1.935 1 U 2.945757E+08 0.000000E+00 e 0 199 186 #QU 0.976 #SUP 0.98 147 7.771 4.497 1 U 8.006553E+08 0.000000E+00 e 0 212 201 #QU 0.935 #SUP 0.93 148 7.775 2.513 1 U 2.386923E+08 0.000000E+00 e 0 212 203 #QU 0.422 #SUP 0.42 149 7.776 2.463 1 U 7.572131E+08 0.000000E+00 e 0 212 204 #QU 0.651 #SUP 0.65 150 8.203 7.825 1 U 4.979499E+07 0.000000E+00 e 0 32 44 #QU 0.824 #SUP 0.82 151 7.835 4.386 1 U 2.659374E+08 0.000000E+00 e 0 44 34 #QU 0.958 #SUP 0.96 152 7.836 3.985 1 U 1.136889E+08 0.000000E+00 e 0 44 36 #QU 0.595 #SUP 0.60 153 7.834 3.916 1 U 4.098600E+07 0.000000E+00 e 0 44 37 #VC 0.62077 #QU 0.965 #SUP 0.99 44 70 #VC 0.37923 #QU 0.590 #SUP 0.99 154 6.891 4.391 1 U 5.453960E+07 0.000000E+00 e 0 125 58 #QU 0.873 #SUP 0.87 155 2.896 4.388 1 U 5.113267E+07 0.000000E+00 e 0 118 58 #VC 0.50000 #QU 0.397 #SUP 0.64 119 58 #VC 0.50000 #QU 0.397 #SUP 0.64 156 8.084 7.862 1 U 2.469142E+08 0.000000E+00 e 0 150 166 #QU 0.734 #SUP 0.73 157 8.087 4.263 1 U 2.620930E+08 0.000000E+00 e 0 150 132 #QU 0.900 #SUP 0.90 158 8.088 2.033 1 U 1.322240E+08 0.000000E+00 e 0 150 134 #VC 0.60978 #QU 0.824 #SUP 0.92 150 135 #VC 0.39022 #QU 0.527 #SUP 0.92 159 7.880 4.656 1 U 5.880836E+08 0.000000E+00 e 0 166 152 #QU 0.891 #SUP 0.89 160 7.881 2.865 1 U 1.663658E+08 0.000000E+00 e 0 166 154 #QU 0.527 #SUP 0.53 161 7.527 2.867 1 U 6.306960E+07 0.000000E+00 e 0 160 154 #QU 0.649 #SUP 0.65 162 7.527 2.744 1 U 2.030617E+08 0.000000E+00 e 0 160 155 #QU 0.806 #SUP 0.81 163 6.852 2.865 1 U 4.100704E+07 0.000000E+00 e 0 161 154 #QU 0.544 #SUP 0.54 164 6.851 2.743 1 U 1.277619E+08 0.000000E+00 e 0 161 155 #QU 0.746 #SUP 0.75 165 7.878 4.265 1 U 6.143498E+07 0.000000E+00 e 0 166 132 #QU 0.771 #SUP 0.77 166 7.965 3.025 1 U 2.487621E+08 0.000000E+00 e 0 103 48 #QU 0.661 #SUP 0.66 167 7.965 2.595 1 U 8.934894E+07 0.000000E+00 e 0 103 49 #QU 0.484 #SUP 0.48 168 7.880 3.596 1 U 2.021698E+08 0.000000E+00 e 0 166 194 #QU 0.842 #SUP 0.84 170 2.613 3.595 1 U 7.614129E+07 0.000000E+00 e 0 49 107 #QU 0.880 #SUP 0.88 171 2.612 3.289 1 U 7.080461E+07 0.000000E+00 e 0 49 108 #QU 0.410 #SUP 0.41 172 2.787 3.598 1 U 9.350457E+07 0.000000E+00 e 0 170 194 #QU 0.734 #SUP 0.73 173 7.879 3.675 1 U 9.415841E+07 0.000000E+00 e 0 166 193 #QU 0.933 #SUP 0.93 174 7.625 2.771 1 U 2.138299E+08 0.000000E+00 e 0 176 155 #VC 0.40864 #QU 0.448 #SUP 0.86 176 170 #VC 0.59136 #QU 0.750 #SUP 0.86 175 7.626 2.682 1 U 3.924393E+08 0.000000E+00 e 0 176 171 #QU 0.735 #SUP 0.74 176 6.978 2.768 1 U 1.059338E+08 0.000000E+00 e 0 177 155 #VC 0.45810 #QU 0.503 #SUP 0.82 177 170 #VC 0.54190 #QU 0.630 #SUP 0.82 177 6.977 2.683 1 U 1.626677E+08 0.000000E+00 e 0 177 171 #QU 0.683 #SUP 0.68 178 7.083 2.767 1 U 2.075323E+08 0.000000E+00 e 0 219 170 #QU 0.634 #SUP 0.63 179 3.686 5.000 1 U 3.837025E+08 0.000000E+00 e 0 193 168 #QU 0.673 #SUP 0.67 180 3.613 4.996 1 U 6.810521E+08 0.000000E+00 e 0 194 168 #QU 0.339 #SUP 0.34 182 7.834 4.694 1 U 9.474316E+07 0.000000E+00 e 0 44 12 #QU 0.688 #SUP 0.69 183 7.836 4.530 1 U 9.415113E+06 0.000000E+00 e 0 44 23 #QU 0.654 #SUP 0.65 184 2.620 3.946 1 U 8.388980E+06 0.000000E+00 e 0 49 70 #QU 0.763 #SUP 0.76 185 3.952 5.054 1 U 1.456696E+09 0.000000E+00 e 0 70 46 #QU 0.379 #SUP 0.38 187 7.774 7.058 1 U 2.521566E+08 0.000000E+00 e 0 212 219 #VC 0.50500 #QU 0.451 #SUP 0.70 237 219 #VC 0.49500 #QU 0.449 #SUP 0.70 188 7.770 1.915 1 U 1.064137E+08 0.000000E+00 e 0 212 186 #QU 0.362 #SUP 0.36 189 7.081 4.535 1 U 1.157734E+09 0.000000E+00 e 0 219 214 #QU 0.830 #SUP 0.83 190 7.083 3.094 1 U 1.086841E+09 0.000000E+00 e 0 219 216 #QU 0.833 #SUP 0.83 191 7.083 2.929 1 U 1.061218E+09 0.000000E+00 e 0 219 217 #QU 0.833 #SUP 0.83 192 7.081 3.280 1 U 1.624199E+08 0.000000E+00 e 0 219 241 #QU 0.774 #SUP 0.77 193 6.814 3.102 1 U 2.211009E+08 0.000000E+00 e 0 220 216 #QU 0.774 #SUP 0.77 194 6.814 2.924 1 U 5.620336E+07 0.000000E+00 e 0 220 217 #QU 0.543 #SUP 0.54 195 2.866 4.549 1 U 1.693097E+08 0.000000E+00 e 0 118 116 #VC 0.27891 #QU 0.630 #SUP 1.00 119 116 #VC 0.27891 #QU 0.630 #SUP 1.00 242 239 #VC 0.44217 #QU 0.998 #SUP 1.00 197 7.770 4.559 1 U 1.179143E+09 0.000000E+00 e 0 212 214 #VC 0.28337 #QU 0.483 #SUP 0.96 237 214 #VC 0.20236 #QU 0.317 #SUP 0.96 237 239 #VC 0.51427 #QU 0.876 #SUP 0.96 199 2.784 3.675 1 U 1.216663E+08 0.000000E+00 e 0 170 193 #QU 0.840 #SUP 0.84 200 2.700 3.679 1 U 4.367916E+07 0.000000E+00 e 0 171 193 #QU 0.774 #SUP 0.77 201 3.053 3.595 1 U 1.397704E+08 0.000000E+00 e 0 48 107 #QU 0.525 #SUP 0.52 202 7.568 4.533 1 U 1.104045E+08 0.000000E+00 e 0 124 116 #QU 0.883 #SUP 0.88 204 8.204 4.527 1 U 1.054332E+08 0.000000E+00 e 0 32 23 #QU 0.996 #SUP 1.00 205 8.204 3.252 1 U 3.908285E+07 0.000000E+00 e 0 32 14 #VC 0.39942 #QU 0.268 #SUP 0.94 32 25 #VC 0.60058 #QU 0.922 #SUP 0.94 206 8.206 2.986 1 U 5.477516E+07 0.000000E+00 e 0 32 26 #QU 0.549 #SUP 0.55 207 7.880 4.532 1 U 1.028164E+08 0.000000E+00 e 0 166 116 #QU 0.415 #SUP 0.41 208 7.963 4.525 1 U 5.099887E+07 0.000000E+00 e 0 103 116 #QU 0.563 #SUP 0.56 209 7.627 4.537 1 U 3.626019E+07 0.000000E+00 e 0 176 116 #QU 0.567 #SUP 0.57 211 6.813 4.532 1 U 1.125349E+08 0.000000E+00 e 0 220 214 #QU 0.766 #SUP 0.77 212 3.171 4.533 1 U 1.213981E+08 0.000000E+00 e 0 15 23 #QU 0.332 #SUP 0.33 213 2.786 4.532 1 U 3.233393E+07 0.000000E+00 e 0 170 116 #VC 0.42675 #QU 0.498 #SUP 0.86 170 214 #VC 0.57325 #QU 0.718 #SUP 0.86 214 7.965 2.869 1 U 6.508112E+07 0.000000E+00 e 0 103 118 #VC 0.52778 #QU 0.734 #SUP 0.90 103 119 #VC 0.47222 #QU 0.607 #SUP 0.90 215 7.837 2.869 1 U 3.445840E+06 0.000000E+00 e 0 44 118 #QU 0.368 #SUP 0.37 216 7.626 2.864 1 U 4.104835E+07 0.000000E+00 e 0 176 154 #QU 0.444 #SUP 0.44 218 6.976 2.863 1 U 3.686080E+07 0.000000E+00 e 0 177 154 #QU 0.399 #SUP 0.40 219 8.345 5.055 1 U 9.474541E+07 0.000000E+00 e 0 74 46 #QU 0.871 #SUP 0.87 221 8.350 3.291 1 U 2.772178E+07 0.000000E+00 e 0 74 108 #QU 0.441 #SUP 0.44 222 8.347 3.025 1 U 6.633655E+07 0.000000E+00 e 0 74 48 #QU 0.726 #SUP 0.73 223 8.348 2.630 1 U 9.983458E+07 0.000000E+00 e 0 74 49 #QU 0.705 #SUP 0.71 224 1.732 3.196 1 U 4.658095E+07 0.000000E+00 e 0 79 86 #QU 0.617 #SUP 0.62 225 1.732 3.121 1 U 8.323196E+04 0.000000E+00 e 0 79 87 #QU 0.883 #SUP 0.88 226 8.346 2.369 1 U 4.803450E+07 0.000000E+00 e 0 74 60 #QU 0.527 #SUP 0.53 227 8.316 2.771 1 U 3.843906E+07 0.000000E+00 e 0 199 170 #QU 0.957 #SUP 0.96 228 8.316 2.677 1 U 2.882710E+07 0.000000E+00 e 0 199 171 #QU 0.758 #SUP 0.76 229 8.317 2.928 1 U 1.954510E+07 0.000000E+00 e 0 199 217 #QU 0.707 #SUP 0.71 230 8.206 3.980 1 U 5.512669E+07 0.000000E+00 e 0 32 36 #QU 0.419 #SUP 0.42 231 8.205 3.900 1 U 3.638713E+07 0.000000E+00 e 0 32 37 #QU 0.786 #SUP 0.79 232 7.569 4.391 1 U 5.716533E+07 0.000000E+00 e 0 124 58 #QU 0.885 #SUP 0.88 235 2.896 4.271 1 U 6.073797E+07 0.000000E+00 e 0 119 132 #QU 0.241 #SUP 0.24 238 7.625 4.420 1 U 5.753473E+07 0.000000E+00 e 0 176 105 #QU 0.706 #SUP 0.71 240 7.966 5.053 1 U 2.884006E+07 0.000000E+00 e 0 103 46 #QU 0.798 #SUP 0.80 241 7.629 3.590 1 U 1.471591E+07 0.000000E+00 e 0 176 107 #QU 0.623 #SUP 0.62 242 7.837 3.587 1 U 7.551197E+07 0.000000E+00 e 0 44 107 #QU 0.647 #SUP 0.65 243 7.836 3.287 1 U 5.938672E+07 0.000000E+00 e 0 44 108 #QU 0.353 #SUP 0.35 245 3.176 3.588 1 U 8.151773E+07 0.000000E+00 e 0 15 107 #QU 0.297 #SUP 0.30 246 2.893 3.588 1 U 1.486754E+08 0.000000E+00 e 0 118 107 #QU 0.276 #SUP 0.28 247 2.698 3.597 1 U 7.376070E+07 0.000000E+00 e 0 171 194 #QU 0.851 #SUP 0.85 248 3.619 4.685 1 U 1.838301E+08 0.000000E+00 e 0 107 12 #QU 0.376 #SUP 0.38 249 3.320 4.688 1 U 2.316063E+07 0.000000E+00 e 0 108 12 #QU 0.800 #SUP 0.80 250 3.053 4.690 1 U 5.934547E+07 0.000000E+00 e 0 48 12 #QU 0.524 #SUP 0.52 251 2.613 4.690 1 U 4.124254E+07 0.000000E+00 e 0 49 12 #QU 0.866 #SUP 0.87 253 7.881 4.439 1 U 5.689057E+07 0.000000E+00 e 0 166 105 #VC 0.37510 #QU 0.238 #SUP 0.71 166 183 #VC 0.62490 #QU 0.623 #SUP 0.71 254 7.880 2.036 1 U 3.338983E+07 0.000000E+00 e 0 166 134 #VC 0.58904 #QU 0.741 #SUP 0.88 166 135 #VC 0.41096 #QU 0.517 #SUP 0.88 255 7.774 4.999 1 U 2.804173E+07 0.000000E+00 e 0 212 168 #QU 0.750 #SUP 0.75 256 7.773 2.773 1 U 2.651510E+08 0.000000E+00 e 0 212 170 #QU 0.786 #SUP 0.79 257 6.978 5.000 1 U 2.730903E+07 0.000000E+00 e 0 177 168 #QU 0.575 #SUP 0.57 259 2.701 2.951 1 U 1.118136E+08 0.000000E+00 e 0 171 217 #QU 0.413 #SUP 0.41 262 7.626 5.002 1 U 2.798554E+07 0.000000E+00 e 0 176 168 #QU 0.716 #SUP 0.72 266 6.978 4.421 1 U 3.730109E+07 0.000000E+00 e 0 177 105 #QU 0.650 #SUP 0.65 268 7.083 2.460 1 U 1.621412E+08 0.000000E+00 e 0 219 204 #QU 0.454 #SUP 0.45 269 6.813 2.476 1 U 4.567468E+07 0.000000E+00 e 0 220 204 #QU 0.672 #SUP 0.67 ; 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 . . 30913 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30913 1 stop_ save_