data_52415 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52415 _Entry.Title ; Post-binding plantaricin Ev ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-17 _Entry.Accession_date 2024-04-17 _Entry.Last_release_date 2024-04-17 _Entry.Original_release_date 2024-04-17 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Deposition 52413 contains the data measured before it is bound to another protein. Deposition 52415 contains the data measured after it is bound to another protein. ; _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 Penghao Zhao . . . . 52415 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52415 spectral_peak_list 2 52415 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 89 52415 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-08-19 2024-04-17 update BMRB 'update entry citation' 52415 1 . . 2024-08-12 2024-04-17 original author 'original release' 52415 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52413 'Pre-binding plantaricin Ev' 52415 PDB 2RLW 'plantaricin F' 52415 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52415 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1016/j.ijbiomac.2024.134656 _Citation.Full_citation . _Citation.Title ; An insight into structure-activity relationships in subclass IIb bacteriocins: Plantaricin EvF ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International Journal of Biological Macromolecules' _Citation.Journal_volume 278 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 134656 _Citation.Page_last 134656 _Citation.Year 2024 _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 Peng-Hao Zhao . . . . 52415 1 2 Jun-Wu Cai . . . . 52415 1 3 Yan Li . . . . 52415 1 4 Qiao-Hui Li . . . . 52415 1 5 Meng-Meng Niu . . . . 52415 1 6 Xiang-Chen Meng . . . . 52415 1 7 Fei Liu . . . . 52415 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52415 _Assembly.ID 1 _Assembly.Name 'plantaricin EvF' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'plantaricin Ev' 1 $entity_1 . . yes native no no . . . 52415 1 2 'plantaricin F' 2 $entity_2 . . no native no no . . . 52415 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52415 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FNRGGYNFGKSVRH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1638.78 _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 . PHE . 52415 1 2 . ASN . 52415 1 3 . ARG . 52415 1 4 . GLY . 52415 1 5 . GLY . 52415 1 6 . TYR . 52415 1 7 . ASN . 52415 1 8 . PHE . 52415 1 9 . GLY . 52415 1 10 . LYS . 52415 1 11 . SER . 52415 1 12 . VAL . 52415 1 13 . ARG . 52415 1 14 . HIS . 52415 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 . PHE 1 1 52415 1 . ASN 2 2 52415 1 . ARG 3 3 52415 1 . GLY 4 4 52415 1 . GLY 5 5 52415 1 . TYR 6 6 52415 1 . ASN 7 7 52415 1 . PHE 8 8 52415 1 . GLY 9 9 52415 1 . LYS 10 10 52415 1 . SER 11 11 52415 1 . VAL 12 12 52415 1 . ARG 13 13 52415 1 . HIS 14 14 52415 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52415 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VFHAYSARGVRNNYKSAVGP ADWVISAVRGFIHG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . VAL . 52415 2 2 . PHE . 52415 2 3 . HIS . 52415 2 4 . ALA . 52415 2 5 . TYR . 52415 2 6 . SER . 52415 2 7 . ALA . 52415 2 8 . ARG . 52415 2 9 . GLY . 52415 2 10 . VAL . 52415 2 11 . ARG . 52415 2 12 . ASN . 52415 2 13 . ASN . 52415 2 14 . TYR . 52415 2 15 . LYS . 52415 2 16 . SER . 52415 2 17 . ALA . 52415 2 18 . VAL . 52415 2 19 . GLY . 52415 2 20 . PRO . 52415 2 21 . ALA . 52415 2 22 . ASP . 52415 2 23 . TRP . 52415 2 24 . VAL . 52415 2 25 . ILE . 52415 2 26 . SER . 52415 2 27 . ALA . 52415 2 28 . VAL . 52415 2 29 . ARG . 52415 2 30 . GLY . 52415 2 31 . PHE . 52415 2 32 . ILE . 52415 2 33 . HIS . 52415 2 34 . GLY . 52415 2 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 . VAL 1 1 52415 2 . PHE 2 2 52415 2 . HIS 3 3 52415 2 . ALA 4 4 52415 2 . TYR 5 5 52415 2 . SER 6 6 52415 2 . ALA 7 7 52415 2 . ARG 8 8 52415 2 . GLY 9 9 52415 2 . VAL 10 10 52415 2 . ARG 11 11 52415 2 . ASN 12 12 52415 2 . ASN 13 13 52415 2 . TYR 14 14 52415 2 . LYS 15 15 52415 2 . SER 16 16 52415 2 . ALA 17 17 52415 2 . VAL 18 18 52415 2 . GLY 19 19 52415 2 . PRO 20 20 52415 2 . ALA 21 21 52415 2 . ASP 22 22 52415 2 . TRP 23 23 52415 2 . VAL 24 24 52415 2 . ILE 25 25 52415 2 . SER 26 26 52415 2 . ALA 27 27 52415 2 . VAL 28 28 52415 2 . ARG 29 29 52415 2 . GLY 30 30 52415 2 . PHE 31 31 52415 2 . ILE 32 32 52415 2 . HIS 33 33 52415 2 . GLY 34 34 52415 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52415 _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 . 1590 organism . 'Lactiplantibacillus plantarum' 'Lactiplantibacillus plantarum' . . Bacteria . Lactiplantibacillus plantarum . . . . . . . . . . . . . 52415 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52415 _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' . . . . . . . . . . . . . . . . 52415 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52415 _Sample.ID 1 _Sample.Name 'post-Ev sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'plantaricin Ev' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 52415 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52415 1 3 TSP '[U-100% 2H]' . . . . . . 0.1 . . % . . . . 52415 1 4 DPC '[U-100% 2H]' . . . . . . 40 . . mM . . . . 52415 1 5 'plantaricin F' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 52415 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 52415 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample_condition_list _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 pressure 1 . atm 52415 1 temperature 298 . K 52415 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52415 _Software.ID 1 _Software.Type . _Software.Name ARIA2 _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 52415 1 'structure solution' . 52415 1 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 52415 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz Bruker Avance spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52415 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52415 1 2 '2D 1H-H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52415 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 52415 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Ev_Chem_shift_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP protons . . . . ppm 0 internal direct 1 . . . . . 52415 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 52415 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Ev_Assigned_chem_shift_list.Name _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 52415 1 2 '2D 1H-H TOCSY' . . . 52415 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52415 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 PHE HA H 1 4.257 0.006 . . . . . . . 1 F HA . 52415 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.173 0.000 . . . . . . . 1 F HB2 . 52415 1 3 . 1 . 1 1 1 PHE HE1 H 1 7.324 0.000 . . . . . . . 1 F HE1 . 52415 1 4 . 1 . 1 1 1 PHE HE2 H 1 7.324 0.000 . . . . . . . 1 F HE2 . 52415 1 5 . 1 . 1 2 2 ASN H H 1 8.715 0.001 . . . . . . . 2 N HN . 52415 1 6 . 1 . 1 2 2 ASN HA H 1 4.745 0.007 . . . . . . . 2 N HA . 52415 1 7 . 1 . 1 2 2 ASN HB2 H 1 2.763 0.007 . . . . . . . 2 N HB2 . 52415 1 8 . 1 . 1 2 2 ASN HB3 H 1 2.671 0.005 . . . . . . . 2 N HB3 . 52415 1 9 . 1 . 1 2 2 ASN HD21 H 1 7.577 0.001 . . . . . . . 2 N HD21 . 52415 1 10 . 1 . 1 2 2 ASN HD22 H 1 6.902 0.001 . . . . . . . 2 N HD22 . 52415 1 11 . 1 . 1 3 3 ARG H H 1 8.514 0.002 . . . . . . . 3 R HN . 52415 1 12 . 1 . 1 3 3 ARG HA H 1 4.251 0.005 . . . . . . . 3 R HA . 52415 1 13 . 1 . 1 3 3 ARG HB2 H 1 1.761 0.002 . . . . . . . 3 R HB2 . 52415 1 14 . 1 . 1 3 3 ARG HB3 H 1 1.879 0.005 . . . . . . . 3 R HB3 . 52415 1 15 . 1 . 1 3 3 ARG HG2 H 1 1.635 0.003 . . . . . . . 3 R HG2 . 52415 1 16 . 1 . 1 3 3 ARG HG3 H 1 1.635 0.003 . . . . . . . 3 R HG3 . 52415 1 17 . 1 . 1 3 3 ARG HD2 H 1 3.177 0.003 . . . . . . . 3 R HD2 . 52415 1 18 . 1 . 1 3 3 ARG HD3 H 1 3.177 0.003 . . . . . . . 3 R HD3 . 52415 1 19 . 1 . 1 3 3 ARG HE H 1 7.241 0.007 . . . . . . . 3 R HE . 52415 1 20 . 1 . 1 4 4 GLY H H 1 8.452 0.002 . . . . . . . 4 G HN . 52415 1 21 . 1 . 1 4 4 GLY HA2 H 1 3.912 0.002 . . . . . . . 4 G HA1 . 52415 1 22 . 1 . 1 4 4 GLY HA3 H 1 3.912 0.002 . . . . . . . 4 G HA2 . 52415 1 23 . 1 . 1 5 5 GLY H H 1 8.175 0.001 . . . . . . . 5 G HN . 52415 1 24 . 1 . 1 5 5 GLY HA2 H 1 3.854 0.003 . . . . . . . 5 G HA1 . 52415 1 25 . 1 . 1 5 5 GLY HA3 H 1 3.854 0.003 . . . . . . . 5 G HA2 . 52415 1 26 . 1 . 1 6 6 TYR H H 1 8.042 0.002 . . . . . . . 6 Y HN . 52415 1 27 . 1 . 1 6 6 TYR HA H 1 4.411 0.001 . . . . . . . 6 Y HA . 52415 1 28 . 1 . 1 6 6 TYR HB2 H 1 2.827 0.003 . . . . . . . 6 Y HB2 . 52415 1 29 . 1 . 1 6 6 TYR HB3 H 1 2.827 0.003 . . . . . . . 6 Y HB3 . 52415 1 30 . 1 . 1 6 6 TYR HD1 H 1 6.984 0.003 . . . . . . . 6 Y HD1 . 52415 1 31 . 1 . 1 6 6 TYR HD2 H 1 6.984 0.002 . . . . . . . 6 Y HD2 . 52415 1 32 . 1 . 1 6 6 TYR HE1 H 1 6.772 0.001 . . . . . . . 6 Y HE1 . 52415 1 33 . 1 . 1 6 6 TYR HE2 H 1 6.772 0.001 . . . . . . . 6 Y HE2 . 52415 1 34 . 1 . 1 7 7 ASN H H 1 8.277 0.001 . . . . . . . 7 N HN . 52415 1 35 . 1 . 1 7 7 ASN HA H 1 4.634 0.004 . . . . . . . 7 N HA . 52415 1 36 . 1 . 1 7 7 ASN HB2 H 1 2.700 0.001 . . . . . . . 7 N HB2 . 52415 1 37 . 1 . 1 7 7 ASN HB3 H 1 2.558 0.001 . . . . . . . 7 N HB3 . 52415 1 38 . 1 . 1 7 7 ASN HD21 H 1 7.498 0.001 . . . . . . . 7 N HD21 . 52415 1 39 . 1 . 1 7 7 ASN HD22 H 1 6.826 0.001 . . . . . . . 7 N HD22 . 52415 1 40 . 1 . 1 8 8 PHE H H 1 8.065 0.002 . . . . . . . 8 F HN . 52415 1 41 . 1 . 1 8 8 PHE HA H 1 4.495 0.005 . . . . . . . 8 F HA . 52415 1 42 . 1 . 1 8 8 PHE HB2 H 1 3.160 0.003 . . . . . . . 8 F HB2 . 52415 1 43 . 1 . 1 8 8 PHE HB3 H 1 2.973 0.004 . . . . . . . 8 F HB3 . 52415 1 44 . 1 . 1 8 8 PHE HD1 H 1 7.245 0.003 . . . . . . . 8 F HD1 . 52415 1 45 . 1 . 1 8 8 PHE HD2 H 1 7.245 0.003 . . . . . . . 8 F HD2 . 52415 1 46 . 1 . 1 8 8 PHE HE1 H 1 7.312 0.004 . . . . . . . 8 F HE1 . 52415 1 47 . 1 . 1 8 8 PHE HE2 H 1 7.312 0.004 . . . . . . . 8 F HE2 . 52415 1 48 . 1 . 1 9 9 GLY H H 1 8.349 0.002 . . . . . . . 9 G HN . 52415 1 49 . 1 . 1 9 9 GLY HA2 H 1 3.920 0.002 . . . . . . . 9 G HA1 . 52415 1 50 . 1 . 1 9 9 GLY HA3 H 1 3.849 0.005 . . . . . . . 9 G HA2 . 52415 1 51 . 1 . 1 10 10 LYS H H 1 8.069 0.002 . . . . . . . 10 K HN . 52415 1 52 . 1 . 1 10 10 LYS HA H 1 4.323 0.003 . . . . . . . 10 K HA . 52415 1 53 . 1 . 1 10 10 LYS HB2 H 1 1.834 0.006 . . . . . . . 10 K HB2 . 52415 1 54 . 1 . 1 10 10 LYS HG2 H 1 1.396 0.006 . . . . . . . 10 K HG2 . 52415 1 55 . 1 . 1 10 10 LYS HD2 H 1 1.732 0.005 . . . . . . . 10 K HD2 . 52415 1 56 . 1 . 1 10 10 LYS HD3 H 1 1.647 0.003 . . . . . . . 10 K HD3 . 52415 1 57 . 1 . 1 10 10 LYS HE2 H 1 2.971 0.002 . . . . . . . 10 K HE2 . 52415 1 58 . 1 . 1 10 10 LYS HE3 H 1 2.971 0.002 . . . . . . . 10 K HE3 . 52415 1 59 . 1 . 1 10 10 LYS HZ1 H 1 7.518 0.001 . . . . . . . 10 K HZ1 . 52415 1 60 . 1 . 1 10 10 LYS HZ2 H 1 7.518 0.001 . . . . . . . 10 K HZ2 . 52415 1 61 . 1 . 1 10 10 LYS HZ3 H 1 7.518 0.001 . . . . . . . 10 K HZ2 . 52415 1 62 . 1 . 1 11 11 SER H H 1 8.300 0.001 . . . . . . . 11 S HN . 52415 1 63 . 1 . 1 11 11 SER HA H 1 4.453 0.005 . . . . . . . 11 S HA . 52415 1 64 . 1 . 1 11 11 SER HB2 H 1 3.837 0.002 . . . . . . . 11 S HB2 . 52415 1 65 . 1 . 1 11 11 SER HB3 H 1 3.837 0.002 . . . . . . . 11 S HB3 . 52415 1 66 . 1 . 1 12 12 VAL H H 1 8.093 0.001 . . . . . . . 12 V HN . 52415 1 67 . 1 . 1 12 12 VAL HA H 1 4.106 0.001 . . . . . . . 12 V HA . 52415 1 68 . 1 . 1 12 12 VAL HB H 1 2.033 0.003 . . . . . . . 12 V HB . 52415 1 69 . 1 . 1 12 12 VAL HG11 H 1 0.872 0.008 . . . . . . . 12 V HG11 . 52415 1 70 . 1 . 1 12 12 VAL HG12 H 1 0.872 0.008 . . . . . . . 12 V HG12 . 52415 1 71 . 1 . 1 12 12 VAL HG13 H 1 0.872 0.008 . . . . . . . 12 V HG13 . 52415 1 72 . 1 . 1 12 12 VAL HG21 H 1 0.838 0.007 . . . . . . . 12 V HG21 . 52415 1 73 . 1 . 1 12 12 VAL HG22 H 1 0.838 0.007 . . . . . . . 12 V HG22 . 52415 1 74 . 1 . 1 12 12 VAL HG23 H 1 0.838 0.007 . . . . . . . 12 V HG23 . 52415 1 75 . 1 . 1 13 13 ARG H H 1 8.304 0.001 . . . . . . . 13 R HN . 52415 1 76 . 1 . 1 13 13 ARG HA H 1 4.294 0.002 . . . . . . . 13 R HA . 52415 1 77 . 1 . 1 13 13 ARG HB2 H 1 1.801 0.001 . . . . . . . 13 R HB2 . 52415 1 78 . 1 . 1 13 13 ARG HB3 H 1 1.700 0.002 . . . . . . . 13 R HB3 . 52415 1 79 . 1 . 1 13 13 ARG HG2 H 1 1.608 0.004 . . . . . . . 13 R HG2 . 52415 1 80 . 1 . 1 13 13 ARG HG3 H 1 1.608 0.004 . . . . . . . 13 R HG3 . 52415 1 81 . 1 . 1 13 13 ARG HD2 H 1 3.153 0.002 . . . . . . . 13 R HD2 . 52415 1 82 . 1 . 1 13 13 ARG HD3 H 1 3.153 0.002 . . . . . . . 13 R HD3 . 52415 1 83 . 1 . 1 13 13 ARG HH11 H 1 7.174 0.001 . . . . . . . 13 R HH1 . 52415 1 84 . 1 . 1 13 13 ARG HH12 H 1 7.174 0.001 . . . . . . . 13 R HH1 . 52415 1 85 . 1 . 1 14 14 HIS H H 1 8.265 0.001 . . . . . . . 14 H HN . 52415 1 86 . 1 . 1 14 14 HIS HA H 1 4.525 0.003 . . . . . . . 14 H HA . 52415 1 87 . 1 . 1 14 14 HIS HB2 H 1 3.243 0.003 . . . . . . . 14 H HB2 . 52415 1 88 . 1 . 1 14 14 HIS HB3 H 1 3.091 0.002 . . . . . . . 14 H HB3 . 52415 1 89 . 1 . 1 14 14 HIS HD2 H 1 7.240 0.002 . . . . . . . 14 H HD2 . 52415 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 52415 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name TOCSY_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 '2D 1H-H TOCSY' _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 1H #INAME 2 1H 1 8.715 8.716 1 U 2.924e+06 0.00e+00 m 0 25 25 0 2 4.743 8.715 1 U 7.067e+05 0.00e+00 m 0 27 25 0 3 2.765 8.715 1 U 1.513e+06 0.00e+00 m 0 29 25 0 4 2.667 8.715 1 U 1.669e+06 0.00e+00 m 0 30 25 0 5 7.577 7.577 1 U 9.344e+06 0.00e+00 m 0 34 34 0 6 6.901 7.577 1 U 2.596e+06 0.00e+00 m 0 35 34 0 7 6.902 6.902 1 U 1.038e+07 0.00e+00 m 0 35 35 0 8 8.515 8.514 1 U 4.743e+06 0.00e+00 m 0 39 39 0 9 4.247 8.515 1 U 3.546e+06 0.00e+00 m 0 41 39 0 10 1.879 8.514 1 U 3.829e+05 0.00e+00 m 0 43 39 0 11 1.762 8.514 1 U 5.285e+05 0.00e+00 m 0 44 39 0 12 1.635 8.514 1 U 7.895e+05 0.00e+00 m 0 47 39 0 13 3.179 8.513 1 U 1.503e+05 0.00e+00 m 0 51 39 0 14 3.179 8.513 1 U 1.503e+05 0.00e+00 m 0 52 39 0 15 1.876 4.246 1 U 1.071e+05 0.00e+00 m 0 43 41 0 16 1.765 4.246 1 U 1.494e+05 0.00e+00 m 0 44 41 0 17 1.640 4.246 1 U 1.454e+05 0.00e+00 m 0 47 41 0 18 3.169 4.262 1 U 1.313e+05 0.00e+00 m 0 51 41 0 19 3.169 4.262 1 U 1.313e+05 0.00e+00 m 0 52 41 0 20 1.759 1.878 1 U 3.864e+05 0.00e+00 m 0 44 43 0 21 1.634 1.759 1 U 1.154e+06 0.00e+00 m 0 47 44 0 22 1.881 3.179 1 U 1.005e+06 0.00e+00 m 0 43 51 0 23 1.761 3.179 1 U 1.037e+06 0.00e+00 m 0 44 51 0 24 1.635 3.180 1 U 1.672e+06 0.00e+00 m 0 47 51 0 25 1.881 3.179 1 U 1.005e+06 0.00e+00 m 0 43 52 0 26 1.761 3.179 1 U 1.037e+06 0.00e+00 m 0 44 52 0 27 1.635 3.180 1 U 1.672e+06 0.00e+00 m 0 47 52 0 28 4.252 7.240 1 U 1.246e+05 0.00e+00 m 0 41 55 0 29 1.881 7.244 1 U 5.110e+05 0.00e+00 m 0 43 55 0 30 1.760 7.245 1 U 5.226e+05 0.00e+00 m 0 44 55 0 31 1.636 7.245 1 U 7.043e+05 0.00e+00 m 0 47 55 0 32 3.180 7.240 1 U 2.360e+06 0.00e+00 m 0 51 55 0 33 3.180 7.240 1 U 2.360e+06 0.00e+00 m 0 52 55 0 34 8.451 8.452 1 U 3.714e+06 0.00e+00 m 0 65 65 0 35 3.912 8.452 1 U 5.606e+06 0.00e+00 m 0 67 65 0 36 8.175 8.175 1 U 5.364e+06 0.00e+00 m 0 72 72 0 37 3.853 8.175 1 U 5.536e+06 0.00e+00 m 0 74 72 0 38 8.042 8.042 1 U 4.031e+06 0.00e+00 m 0 79 79 0 39 4.410 8.041 1 U 2.435e+06 0.00e+00 m 0 81 79 0 40 2.827 8.042 1 U 3.749e+06 0.00e+00 m 0 83 79 0 41 2.829 4.416 1 U 7.903e+04 0.00e+00 m 0 83 81 0 42 6.984 6.985 1 U 2.222e+07 0.00e+00 m 0 91 91 0 43 6.764 6.984 1 U 3.484e+06 0.00e+00 m 0 93 91 0 44 6.984 6.985 1 U 2.222e+07 0.00e+00 m 0 98 91 0 45 6.764 6.764 1 U 2.675e+07 0.00e+00 m 0 96 93 0 46 6.984 6.985 1 U 2.222e+07 0.00e+00 m 0 91 98 0 47 6.764 6.984 1 U 3.484e+06 0.00e+00 m 0 93 98 0 48 6.984 6.985 1 U 2.222e+07 0.00e+00 m 0 98 98 0 49 4.632 8.278 1 U 1.469e+06 0.00e+00 m 0 104 102 0 50 2.700 8.277 1 U 1.765e+06 0.00e+00 m 0 106 102 0 51 2.557 8.277 1 U 1.959e+06 0.00e+00 m 0 107 102 0 52 7.498 7.498 1 U 9.558e+06 0.00e+00 m 0 111 111 0 53 6.824 7.500 1 U 2.904e+06 0.00e+00 m 0 112 111 0 54 6.826 6.826 1 U 1.081e+07 0.00e+00 m 0 112 112 0 55 4.494 8.065 1 U 1.846e+06 0.00e+00 m 0 118 116 0 56 3.158 8.065 1 U 1.319e+06 0.00e+00 m 0 120 116 0 57 2.973 8.065 1 U 1.635e+06 0.00e+00 m 0 121 116 0 58 3.156 4.497 1 U 7.248e+04 0.00e+00 m 0 120 118 0 59 2.973 4.500 1 U 5.724e+04 0.00e+00 m 0 121 118 0 60 4.496 7.245 1 U 2.560e+04 0.00e+00 m 0 118 128 0 61 4.496 7.245 1 U 2.560e+04 0.00e+00 m 0 118 136 0 62 3.851 8.349 1 U 1.996e+06 0.00e+00 m 0 141 139 0 63 3.915 8.349 1 U 2.033e+06 0.00e+00 m 0 142 139 0 64 3.849 3.921 1 U 1.203e+06 0.00e+00 m 0 141 142 0 65 8.068 8.069 1 U 6.617e+06 0.00e+00 m 0 146 146 0 66 4.322 8.068 1 U 3.194e+06 0.00e+00 m 0 148 146 0 67 1.834 8.068 1 U 5.997e+05 0.00e+00 m 0 150 146 0 68 1.395 8.068 1 U 5.520e+05 0.00e+00 m 0 154 146 0 69 1.733 8.068 1 U 8.376e+05 0.00e+00 m 0 158 146 0 70 1.649 8.068 1 U 7.463e+05 0.00e+00 m 0 159 146 0 71 2.970 8.068 1 U 1.517e+06 0.00e+00 m 0 162 146 0 72 1.833 4.323 1 U 9.960e+04 0.00e+00 m 0 150 148 0 73 1.396 4.323 1 U 5.988e+04 0.00e+00 m 0 154 148 0 74 1.733 4.323 1 U 1.222e+05 0.00e+00 m 0 158 148 0 75 1.645 4.323 1 U 8.140e+04 0.00e+00 m 0 159 148 0 76 2.971 4.323 1 U 3.348e+04 0.00e+00 m 0 162 148 0 77 1.397 1.835 1 U 4.974e+05 0.00e+00 m 0 154 150 0 78 1.648 1.834 1 U 1.062e+06 0.00e+00 m 0 159 150 0 79 1.395 1.731 1 U 5.170e+05 0.00e+00 m 0 154 158 0 80 1.647 1.735 1 U 1.341e+06 0.00e+00 m 0 159 158 0 81 1.397 1.650 1 U 1.182e+06 0.00e+00 m 0 154 159 0 82 1.833 2.971 1 U 6.735e+05 0.00e+00 m 0 150 162 0 83 1.399 2.971 1 U 6.361e+05 0.00e+00 m 0 154 162 0 84 1.732 2.971 1 U 7.165e+05 0.00e+00 m 0 158 162 0 85 1.646 2.971 1 U 1.874e+06 0.00e+00 m 0 159 162 0 86 4.316 7.518 1 U 1.051e+04 0.00e+00 m 0 148 166 0 87 1.837 7.518 1 U 2.300e+05 0.00e+00 m 0 150 166 0 88 1.398 7.518 1 U 3.261e+05 0.00e+00 m 0 154 166 0 89 1.730 7.518 1 U 2.339e+05 0.00e+00 m 0 158 166 0 90 1.646 7.518 1 U 9.766e+05 0.00e+00 m 0 159 166 0 91 2.970 7.518 1 U 1.603e+06 0.00e+00 m 0 162 166 0 92 7.519 7.519 1 U 2.459e+06 0.00e+00 m 0 167 166 0 93 4.450 8.301 1 U 2.120e+06 0.00e+00 m 0 173 171 0 94 3.836 8.299 1 U 7.086e+06 0.00e+00 m 0 175 171 0 95 3.837 4.454 1 U 5.709e+05 0.00e+00 m 0 175 173 0 96 4.108 8.093 1 U 5.285e+06 0.00e+00 m 0 183 181 0 97 2.033 8.093 1 U 1.077e+06 0.00e+00 m 0 185 181 0 98 0.872 8.093 1 U 1.331e+06 0.00e+00 m 0 189 181 0 99 0.838 8.093 1 U 1.302e+06 0.00e+00 m 0 193 181 0 100 2.034 4.106 1 U 4.062e+05 0.00e+00 m 0 185 183 0 101 0.872 4.106 1 U 4.716e+05 0.00e+00 m 0 189 183 0 102 0.838 4.106 1 U 4.478e+05 0.00e+00 m 0 193 183 0 103 2.033 2.033 1 U 2.418e+06 0.00e+00 m 0 185 185 0 104 0.872 2.033 1 U 1.322e+06 0.00e+00 m 0 189 185 0 105 0.838 2.033 1 U 1.343e+06 0.00e+00 m 0 193 185 0 106 4.293 8.304 1 U 3.442e+06 0.00e+00 m 0 201 199 0 107 1.799 8.304 1 U 5.733e+05 0.00e+00 m 0 203 199 0 108 1.699 8.304 1 U 7.510e+05 0.00e+00 m 0 204 199 0 109 1.608 8.304 1 U 7.774e+05 0.00e+00 m 0 207 199 0 110 3.153 8.304 1 U 2.916e+05 0.00e+00 m 0 211 199 0 111 3.153 8.304 1 U 2.916e+05 0.00e+00 m 0 212 199 0 112 7.176 8.305 1 U 1.383e+05 0.00e+00 m 0 218 199 0 113 1.608 4.294 1 U 1.148e+05 0.00e+00 m 0 207 201 0 114 1.700 1.801 1 U 5.151e+05 0.00e+00 m 0 204 203 0 115 1.607 1.801 1 U 9.947e+05 0.00e+00 m 0 207 203 0 116 1.607 1.699 1 U 7.026e+05 0.00e+00 m 0 207 204 0 117 1.801 3.153 1 U 1.172e+06 0.00e+00 m 0 203 211 0 118 1.702 3.153 1 U 1.109e+06 0.00e+00 m 0 204 211 0 119 1.608 3.153 1 U 1.481e+06 0.00e+00 m 0 207 211 0 120 1.801 3.153 1 U 1.172e+06 0.00e+00 m 0 203 212 0 121 1.702 3.153 1 U 1.109e+06 0.00e+00 m 0 204 212 0 122 1.608 3.153 1 U 1.481e+06 0.00e+00 m 0 207 212 0 123 4.294 7.173 1 U 1.853e+05 0.00e+00 m 0 201 218 0 124 1.801 7.173 1 U 6.787e+05 0.00e+00 m 0 203 218 0 125 1.698 7.173 1 U 7.142e+05 0.00e+00 m 0 204 218 0 126 1.607 7.173 1 U 6.541e+05 0.00e+00 m 0 207 218 0 127 3.152 7.173 1 U 3.373e+06 0.00e+00 m 0 211 218 0 128 3.152 7.173 1 U 3.373e+06 0.00e+00 m 0 212 218 0 129 7.174 7.173 1 U 5.940e+06 0.00e+00 m 0 218 218 0 130 4.526 8.265 1 U 2.060e+06 0.00e+00 m 0 227 225 0 131 3.243 8.265 1 U 2.261e+06 0.00e+00 m 0 229 225 0 132 3.091 8.265 1 U 2.573e+06 0.00e+00 m 0 230 225 0 133 7.239 8.265 1 U 1.072e+05 0.00e+00 m 0 238 225 0 134 3.240 4.527 1 U 1.230e+05 0.00e+00 m 0 229 227 0 135 3.093 4.528 1 U 1.884e+05 0.00e+00 m 0 230 227 0 136 3.243 7.241 1 U 3.494e+05 0.00e+00 m 0 229 238 0 137 3.091 7.241 1 U 4.038e+05 0.00e+00 m 0 230 238 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 6002.4 Hz . . . . . . 52415 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52415 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 52415 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name TOCSY_Spectral_peak_list.Name _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 1H #INAME 2 1H 1 3.173 4.257 2 U 4.926e+05 0.00e+00 m 0 6 4 0 2 3.172 7.324 2 U 1.915e+05 0.00e+00 m 0 6 16 0 3 2.827 7.324 2 U 6.922e+04 0.00e+00 m 0 83 16 0 4 4.257 8.715 2 U 7.577e+05 0.00e+00 m 0 4 25 0 5 3.173 8.715 2 U 1.552e+05 0.00e+00 m 0 6 25 0 6 4.746 8.718 2 U 3.410e+04 0.00e+00 m 0 27 25 0 7 2.764 8.715 2 U 1.519e+05 0.00e+00 m 0 29 25 0 8 2.668 8.715 2 U 1.620e+05 0.00e+00 m 0 30 25 0 9 8.517 8.714 2 U 8.064e+04 0.00e+00 m 0 39 25 0 10 2.764 7.578 2 U 7.617e+04 0.00e+00 m 0 29 34 0 11 2.670 7.577 2 U 8.536e+04 0.00e+00 m 0 30 34 0 12 6.901 7.577 2 U 4.484e+06 0.00e+00 m 0 35 34 0 13 2.764 6.903 2 U 7.630e+04 0.00e+00 m 0 29 35 0 14 2.673 6.903 2 U 4.786e+04 0.00e+00 m 0 30 35 0 15 4.745 8.512 2 U 2.416e+05 0.00e+00 m 0 27 39 0 16 2.763 8.515 2 U 4.636e+04 0.00e+00 m 0 29 39 0 17 2.674 8.515 2 U 5.494e+04 0.00e+00 m 0 30 39 0 18 4.250 8.514 2 U 3.048e+05 0.00e+00 m 0 41 39 0 19 1.879 8.514 2 U 1.704e+05 0.00e+00 m 0 43 39 0 20 1.760 8.515 2 U 2.109e+05 0.00e+00 m 0 44 39 0 21 1.635 8.515 2 U 1.417e+05 0.00e+00 m 0 47 39 0 22 3.177 8.513 2 U 3.120e+04 0.00e+00 m 0 51 39 0 23 3.177 8.513 2 U 3.120e+04 0.00e+00 m 0 52 39 0 24 7.239 8.515 2 U 4.331e+04 0.00e+00 m 0 55 39 0 25 8.451 8.514 2 U 4.526e+05 0.00e+00 m 0 65 39 0 26 8.173 8.513 2 U 3.870e+04 0.00e+00 m 0 72 39 0 27 8.043 8.512 2 U 5.366e+04 0.00e+00 m 0 79 39 0 28 2.761 4.255 2 U 1.706e+04 0.00e+00 m 0 29 41 0 29 2.675 4.255 2 U 1.200e+04 0.00e+00 m 0 30 41 0 30 1.881 4.248 2 U 1.998e+05 0.00e+00 m 0 43 41 0 31 1.763 4.248 2 U 1.471e+05 0.00e+00 m 0 44 41 0 32 1.634 4.247 2 U 1.125e+05 0.00e+00 m 0 47 41 0 33 3.177 4.254 2 U 5.000e+05 0.00e+00 m 0 51 41 0 34 3.177 4.254 2 U 5.000e+05 0.00e+00 m 0 52 41 0 35 1.878 3.176 2 U 2.358e+05 0.00e+00 m 0 43 51 0 36 1.761 3.176 2 U 1.449e+05 0.00e+00 m 0 44 51 0 37 1.634 3.177 2 U 7.068e+05 0.00e+00 m 0 47 51 0 38 1.878 3.176 2 U 2.358e+05 0.00e+00 m 0 43 52 0 39 1.761 3.176 2 U 1.449e+05 0.00e+00 m 0 44 52 0 40 1.634 3.177 2 U 7.068e+05 0.00e+00 m 0 47 52 0 41 4.251 7.241 2 U 1.985e+05 0.00e+00 m 0 41 55 0 42 1.878 7.242 2 U 1.377e+04 0.00e+00 m 0 43 55 0 43 1.756 7.242 2 U 1.272e+04 0.00e+00 m 0 44 55 0 44 1.634 7.240 2 U 8.736e+04 0.00e+00 m 0 47 55 0 45 3.178 7.239 2 U 8.617e+05 0.00e+00 m 0 51 55 0 46 3.178 7.239 2 U 8.617e+05 0.00e+00 m 0 52 55 0 47 4.745 8.449 2 U 4.008e+03 0.00e+00 m 0 27 65 0 48 2.760 8.455 2 U 1.386e+04 0.00e+00 m 0 29 65 0 49 4.250 8.452 2 U 5.110e+05 0.00e+00 m 0 41 65 0 50 1.879 8.450 2 U 1.082e+05 0.00e+00 m 0 43 65 0 51 1.763 8.451 2 U 4.219e+04 0.00e+00 m 0 44 65 0 52 1.631 8.452 2 U 6.112e+04 0.00e+00 m 0 47 65 0 53 3.177 8.453 2 U 2.737e+04 0.00e+00 m 0 51 65 0 54 3.177 8.453 2 U 2.737e+04 0.00e+00 m 0 52 65 0 55 3.912 8.452 2 U 1.127e+06 0.00e+00 m 0 67 65 0 56 8.174 8.453 2 U 2.760e+05 0.00e+00 m 0 72 65 0 57 8.044 8.452 2 U 5.878e+04 0.00e+00 m 0 79 65 0 58 4.251 8.175 2 U 7.902e+04 0.00e+00 m 0 41 72 0 59 3.911 8.174 2 U 6.715e+05 0.00e+00 m 0 67 72 0 60 3.854 8.175 2 U 1.156e+06 0.00e+00 m 0 74 72 0 61 8.044 8.177 2 U 4.702e+05 0.00e+00 m 0 79 72 0 62 4.411 8.174 2 U 3.355e+04 0.00e+00 m 0 81 72 0 63 2.828 8.176 2 U 3.557e+04 0.00e+00 m 0 83 72 0 64 6.983 8.177 2 U 2.864e+04 0.00e+00 m 0 91 72 0 65 6.983 8.177 2 U 2.864e+04 0.00e+00 m 0 98 72 0 66 4.250 8.042 2 U 3.387e+04 0.00e+00 m 0 41 79 0 67 3.912 8.040 2 U 5.198e+05 0.00e+00 m 0 67 79 0 68 3.854 8.041 2 U 9.153e+05 0.00e+00 m 0 74 79 0 69 4.410 8.042 2 U 3.480e+05 0.00e+00 m 0 81 79 0 70 2.828 8.042 2 U 9.522e+05 0.00e+00 m 0 83 79 0 71 6.984 8.041 2 U 2.175e+05 0.00e+00 m 0 91 79 0 72 6.787 8.039 2 U 2.814e+04 0.00e+00 m 0 93 79 0 73 6.984 8.041 2 U 2.175e+05 0.00e+00 m 0 98 79 0 74 4.635 8.043 2 U 3.172e+05 0.00e+00 m 0 104 79 0 75 2.828 4.411 2 U 2.783e+05 0.00e+00 m 0 83 81 0 76 4.253 6.986 2 U 3.213e+04 0.00e+00 m 0 41 91 0 77 3.855 6.986 2 U 3.468e+04 0.00e+00 m 0 74 91 0 78 4.412 6.986 2 U 2.767e+05 0.00e+00 m 0 81 91 0 79 2.828 6.986 2 U 8.436e+05 0.00e+00 m 0 83 91 0 80 6.766 6.984 2 U 4.482e+06 0.00e+00 m 0 93 91 0 81 3.161 6.981 2 U 6.777e+03 0.00e+00 m 0 120 91 0 82 2.971 6.987 2 U 5.261e+03 0.00e+00 m 0 121 91 0 83 4.410 6.771 2 U 9.395e+04 0.00e+00 m 0 81 93 0 84 2.829 6.769 2 U 2.716e+05 0.00e+00 m 0 83 93 0 85 4.494 6.770 2 U 7.493e+04 0.00e+00 m 0 118 93 0 86 4.253 6.986 2 U 3.213e+04 0.00e+00 m 0 41 98 0 87 3.855 6.986 2 U 3.468e+04 0.00e+00 m 0 74 98 0 88 4.412 6.986 2 U 2.767e+05 0.00e+00 m 0 81 98 0 89 2.828 6.986 2 U 8.436e+05 0.00e+00 m 0 83 98 0 90 6.766 6.984 2 U 4.482e+06 0.00e+00 m 0 93 98 0 91 3.161 6.981 2 U 6.777e+03 0.00e+00 m 0 120 98 0 92 2.971 6.987 2 U 5.261e+03 0.00e+00 m 0 121 98 0 93 8.174 8.278 2 U 1.531e+05 0.00e+00 m 0 72 102 0 94 3.854 8.277 2 U 5.768e+04 0.00e+00 m 0 74 102 0 95 8.042 8.277 2 U 3.159e+05 0.00e+00 m 0 79 102 0 96 4.410 8.277 2 U 1.010e+06 0.00e+00 m 0 81 102 0 97 2.829 8.277 2 U 3.058e+05 0.00e+00 m 0 83 102 0 98 6.983 8.278 2 U 6.648e+04 0.00e+00 m 0 91 102 0 99 6.983 8.278 2 U 6.648e+04 0.00e+00 m 0 98 102 0 100 4.635 8.277 2 U 3.673e+05 0.00e+00 m 0 104 102 0 101 2.700 8.277 2 U 2.166e+05 0.00e+00 m 0 106 102 0 102 2.558 8.277 2 U 2.433e+05 0.00e+00 m 0 107 102 0 103 7.496 8.278 2 U 2.421e+04 0.00e+00 m 0 111 102 0 104 6.826 8.277 2 U 2.828e+03 0.00e+00 m 0 112 102 0 105 8.065 8.278 2 U 3.515e+05 0.00e+00 m 0 116 102 0 106 3.165 8.276 2 U 5.058e+03 0.00e+00 m 0 120 102 0 107 2.978 8.277 2 U 1.319e+04 0.00e+00 m 0 121 102 0 108 4.630 7.497 2 U 1.821e+04 0.00e+00 m 0 104 111 0 109 2.699 7.500 2 U 7.363e+04 0.00e+00 m 0 106 111 0 110 2.557 7.500 2 U 1.114e+05 0.00e+00 m 0 107 111 0 111 6.826 7.500 2 U 5.082e+06 0.00e+00 m 0 112 111 0 112 2.702 6.827 2 U 5.532e+04 0.00e+00 m 0 106 112 0 113 2.556 6.825 2 U 6.035e+04 0.00e+00 m 0 107 112 0 114 8.042 8.065 2 U 8.362e+06 0.00e+00 m 0 79 116 0 115 4.410 8.065 2 U 1.333e+05 0.00e+00 m 0 81 116 0 116 2.828 8.065 2 U 1.203e+05 0.00e+00 m 0 83 116 0 117 6.983 8.065 2 U 4.072e+04 0.00e+00 m 0 91 116 0 118 6.792 8.065 2 U 2.640e+04 0.00e+00 m 0 93 116 0 119 6.983 8.065 2 U 4.072e+04 0.00e+00 m 0 98 116 0 120 4.634 8.065 2 U 1.009e+06 0.00e+00 m 0 104 116 0 121 2.698 8.065 2 U 1.170e+05 0.00e+00 m 0 106 116 0 122 2.559 8.065 2 U 8.374e+04 0.00e+00 m 0 107 116 0 123 4.496 8.065 2 U 4.537e+05 0.00e+00 m 0 118 116 0 124 3.160 8.065 2 U 3.009e+05 0.00e+00 m 0 120 116 0 125 2.975 8.065 2 U 4.678e+05 0.00e+00 m 0 121 116 0 126 3.162 4.495 2 U 8.017e+04 0.00e+00 m 0 120 118 0 127 2.969 4.495 2 U 6.048e+04 0.00e+00 m 0 121 118 0 128 4.251 7.245 2 U 1.017e+05 0.00e+00 m 0 41 128 0 129 1.875 7.245 2 U 1.501e+04 0.00e+00 m 0 43 128 0 130 1.756 7.245 2 U 6.678e+03 0.00e+00 m 0 44 128 0 131 1.634 7.245 2 U 7.233e+04 0.00e+00 m 0 47 128 0 132 2.817 7.244 2 U 7.946e+04 0.00e+00 m 0 83 128 0 133 4.494 7.245 2 U 4.911e+05 0.00e+00 m 0 118 128 0 134 3.160 7.245 2 U 6.355e+05 0.00e+00 m 0 120 128 0 135 2.974 7.245 2 U 2.332e+05 0.00e+00 m 0 121 128 0 136 2.823 7.312 2 U 4.655e+04 0.00e+00 m 0 83 130 0 137 4.629 7.311 2 U 6.256e+04 0.00e+00 m 0 104 130 0 138 4.494 7.313 2 U 1.813e+04 0.00e+00 m 0 118 130 0 139 3.160 7.311 2 U 1.839e+05 0.00e+00 m 0 120 130 0 140 2.975 7.312 2 U 3.768e+04 0.00e+00 m 0 121 130 0 141 2.823 7.312 2 U 4.655e+04 0.00e+00 m 0 83 134 0 142 4.629 7.311 2 U 6.256e+04 0.00e+00 m 0 104 134 0 143 4.494 7.313 2 U 1.813e+04 0.00e+00 m 0 118 134 0 144 3.160 7.311 2 U 1.839e+05 0.00e+00 m 0 120 134 0 145 2.975 7.312 2 U 3.768e+04 0.00e+00 m 0 121 134 0 146 4.251 7.245 2 U 1.017e+05 0.00e+00 m 0 41 136 0 147 1.875 7.245 2 U 1.501e+04 0.00e+00 m 0 43 136 0 148 1.756 7.245 2 U 6.678e+03 0.00e+00 m 0 44 136 0 149 1.634 7.245 2 U 7.233e+04 0.00e+00 m 0 47 136 0 150 2.817 7.244 2 U 7.946e+04 0.00e+00 m 0 83 136 0 151 4.494 7.245 2 U 4.911e+05 0.00e+00 m 0 118 136 0 152 3.160 7.245 2 U 6.355e+05 0.00e+00 m 0 120 136 0 153 2.974 7.245 2 U 2.332e+05 0.00e+00 m 0 121 136 0 154 8.277 8.349 2 U 3.804e+05 0.00e+00 m 0 102 139 0 155 4.639 8.343 2 U 3.567e+04 0.00e+00 m 0 104 139 0 156 8.064 8.350 2 U 5.429e+05 0.00e+00 m 0 116 139 0 157 4.496 8.349 2 U 5.304e+05 0.00e+00 m 0 118 139 0 158 3.160 8.347 2 U 1.345e+05 0.00e+00 m 0 120 139 0 159 2.970 8.348 2 U 9.328e+04 0.00e+00 m 0 121 139 0 160 3.849 8.351 2 U 5.097e+05 0.00e+00 m 0 141 139 0 161 3.922 8.349 2 U 6.233e+05 0.00e+00 m 0 142 139 0 162 8.069 8.350 2 U 5.319e+05 0.00e+00 m 0 146 139 0 163 4.325 8.349 2 U 2.973e+04 0.00e+00 m 0 148 139 0 164 8.300 8.349 2 U 7.890e+05 0.00e+00 m 0 171 139 0 165 3.851 3.918 2 U 3.736e+06 0.00e+00 m 0 141 142 0 166 3.854 8.068 2 U 5.016e+05 0.00e+00 m 0 74 146 0 167 4.635 8.069 2 U 9.508e+05 0.00e+00 m 0 104 146 0 168 2.698 8.069 2 U 1.145e+05 0.00e+00 m 0 106 146 0 169 2.559 8.069 2 U 8.232e+04 0.00e+00 m 0 107 146 0 170 8.065 8.069 2 U 1.800e+07 0.00e+00 m 0 116 146 0 171 4.496 8.069 2 U 4.366e+05 0.00e+00 m 0 118 146 0 172 3.849 8.069 2 U 5.023e+05 0.00e+00 m 0 141 146 0 173 3.922 8.069 2 U 5.787e+05 0.00e+00 m 0 142 146 0 174 4.325 8.069 2 U 1.780e+05 0.00e+00 m 0 148 146 0 175 1.833 8.068 2 U 2.025e+05 0.00e+00 m 0 150 146 0 176 1.399 8.067 2 U 7.806e+04 0.00e+00 m 0 154 146 0 177 1.733 8.069 2 U 3.272e+05 0.00e+00 m 0 158 146 0 178 1.649 8.069 2 U 5.130e+04 0.00e+00 m 0 159 146 0 179 2.975 8.069 2 U 4.446e+05 0.00e+00 m 0 162 146 0 180 1.702 8.069 2 U 1.477e+05 0.00e+00 m 0 204 146 0 181 1.836 4.324 2 U 1.571e+05 0.00e+00 m 0 150 148 0 182 1.389 4.322 2 U 3.994e+04 0.00e+00 m 0 154 148 0 183 1.732 4.320 2 U 9.537e+04 0.00e+00 m 0 158 148 0 184 1.642 2.964 2 U 6.802e+04 0.00e+00 m 0 159 162 0 185 3.849 8.300 2 U 3.784e+05 0.00e+00 m 0 141 171 0 186 3.921 8.300 2 U 1.455e+05 0.00e+00 m 0 142 171 0 187 8.070 8.300 2 U 5.480e+05 0.00e+00 m 0 146 171 0 188 4.323 8.300 2 U 6.486e+05 0.00e+00 m 0 148 171 0 189 1.832 8.300 2 U 2.399e+05 0.00e+00 m 0 150 171 0 190 1.399 8.300 2 U 2.532e+04 0.00e+00 m 0 154 171 0 191 1.733 8.300 2 U 1.363e+05 0.00e+00 m 0 158 171 0 192 1.647 8.300 2 U 8.380e+04 0.00e+00 m 0 159 171 0 193 2.974 8.300 2 U 1.515e+04 0.00e+00 m 0 162 171 0 194 4.454 8.299 2 U 2.125e+05 0.00e+00 m 0 173 171 0 195 3.838 8.300 2 U 4.508e+05 0.00e+00 m 0 175 171 0 196 8.093 8.300 2 U 5.860e+05 0.00e+00 m 0 181 171 0 197 4.295 8.300 2 U 4.175e+05 0.00e+00 m 0 201 171 0 198 3.839 4.452 2 U 9.990e+04 0.00e+00 m 0 175 173 0 199 8.069 8.093 2 U 4.429e+06 0.00e+00 m 0 146 181 0 200 4.325 8.093 2 U 7.938e+04 0.00e+00 m 0 148 181 0 201 1.733 8.093 2 U 2.309e+04 0.00e+00 m 0 158 181 0 202 4.454 8.093 2 U 4.338e+05 0.00e+00 m 0 173 181 0 203 3.838 8.093 2 U 1.785e+05 0.00e+00 m 0 175 181 0 204 4.105 8.093 2 U 2.154e+05 0.00e+00 m 0 183 181 0 205 2.033 8.093 2 U 1.437e+05 0.00e+00 m 0 185 181 0 206 0.872 8.093 2 U 1.650e+05 0.00e+00 m 0 189 181 0 207 0.838 8.093 2 U 8.339e+04 0.00e+00 m 0 193 181 0 208 1.702 8.093 2 U 5.421e+03 0.00e+00 m 0 204 181 0 209 2.034 4.107 2 U 2.060e+05 0.00e+00 m 0 185 183 0 210 0.872 4.107 2 U 2.081e+05 0.00e+00 m 0 189 183 0 211 0.838 4.107 2 U 2.162e+05 0.00e+00 m 0 193 183 0 212 0.872 2.033 2 U 1.508e+05 0.00e+00 m 0 189 185 0 213 0.838 2.033 2 U 2.062e+05 0.00e+00 m 0 193 185 0 214 4.323 8.304 2 U 6.201e+05 0.00e+00 m 0 148 199 0 215 4.454 8.304 2 U 1.880e+05 0.00e+00 m 0 173 199 0 216 8.093 8.304 2 U 5.695e+05 0.00e+00 m 0 181 199 0 217 4.106 8.304 2 U 6.795e+05 0.00e+00 m 0 183 199 0 218 2.031 8.301 2 U 7.134e+04 0.00e+00 m 0 185 199 0 219 0.872 8.304 2 U 6.139e+04 0.00e+00 m 0 189 199 0 220 0.838 8.304 2 U 4.860e+04 0.00e+00 m 0 193 199 0 221 4.295 8.304 2 U 3.546e+05 0.00e+00 m 0 201 199 0 222 1.803 8.304 2 U 2.290e+05 0.00e+00 m 0 203 199 0 223 1.701 8.304 2 U 1.982e+05 0.00e+00 m 0 204 199 0 224 1.622 8.304 2 U 8.398e+04 0.00e+00 m 0 207 199 0 225 8.265 8.304 2 U 2.867e+06 0.00e+00 m 0 225 199 0 226 1.586 4.293 2 U 2.263e+04 0.00e+00 m 0 207 201 0 227 1.802 3.152 2 U 9.564e+04 0.00e+00 m 0 203 211 0 228 1.701 3.153 2 U 9.160e+04 0.00e+00 m 0 204 211 0 229 1.603 3.153 2 U 3.578e+05 0.00e+00 m 0 207 211 0 230 1.802 3.152 2 U 9.564e+04 0.00e+00 m 0 203 212 0 231 1.701 3.153 2 U 9.160e+04 0.00e+00 m 0 204 212 0 232 1.603 3.153 2 U 3.578e+05 0.00e+00 m 0 207 212 0 233 8.093 8.265 2 U 9.808e+04 0.00e+00 m 0 181 225 0 234 4.106 8.265 2 U 6.302e+04 0.00e+00 m 0 183 225 0 235 4.295 8.265 2 U 4.604e+05 0.00e+00 m 0 201 225 0 236 1.803 8.265 2 U 3.956e+04 0.00e+00 m 0 203 225 0 237 1.701 8.265 2 U 1.672e+04 0.00e+00 m 0 204 225 0 238 1.622 8.265 2 U 9.496e+03 0.00e+00 m 0 207 225 0 239 4.526 8.265 2 U 8.738e+04 0.00e+00 m 0 227 225 0 240 3.241 8.265 2 U 1.838e+04 0.00e+00 m 0 229 225 0 241 3.091 8.265 2 U 4.931e+04 0.00e+00 m 0 230 225 0 242 3.247 4.524 2 U 2.734e+04 0.00e+00 m 0 229 227 0 243 3.089 4.522 2 U 1.322e+04 0.00e+00 m 0 230 227 0 244 3.243 7.241 2 U 1.504e+05 0.00e+00 m 0 229 238 0 245 3.089 7.241 2 U 9.808e+04 0.00e+00 m 0 230 238 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 6002.4 Hz . . . . . . 52415 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52415 2 stop_ save_