data_52413 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52413 _Entry.Title ; Pre-binding plantaricin Ev ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-16 _Entry.Accession_date 2024-04-16 _Entry.Last_release_date 2024-04-16 _Entry.Original_release_date 2024-04-16 _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 . _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 . . . . 52413 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52413 spectral_peak_list 2 52413 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 88 52413 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 2024-04-16 update BMRB 'update entry citation' 52413 1 . . 2024-08-12 2024-04-16 original author 'original release' 52413 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52415 'Post-binding plantaricin Ev' 52413 PDB 2RLW 'plantaricin F' 52413 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52413 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39134194 _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 . . . . 52413 1 2 Jun-Wu Cai . . . . 52413 1 3 Yan Li . . . . 52413 1 4 Qiao-Hui Li . . . . 52413 1 5 Meng-Meng Niu . . . . 52413 1 6 Xiang-Chen Meng . . . . 52413 1 7 Fei Liu . . . . 52413 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52413 _Assembly.ID 1 _Assembly.Name 'plantaricin EvF' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . . . 52413 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52413 _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 . 52413 1 2 . ASN . 52413 1 3 . ARG . 52413 1 4 . GLY . 52413 1 5 . GLY . 52413 1 6 . TYR . 52413 1 7 . ASN . 52413 1 8 . PHE . 52413 1 9 . GLY . 52413 1 10 . LYS . 52413 1 11 . SER . 52413 1 12 . VAL . 52413 1 13 . ARG . 52413 1 14 . HIS . 52413 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 52413 1 . ASN 2 2 52413 1 . ARG 3 3 52413 1 . GLY 4 4 52413 1 . GLY 5 5 52413 1 . TYR 6 6 52413 1 . ASN 7 7 52413 1 . PHE 8 8 52413 1 . GLY 9 9 52413 1 . LYS 10 10 52413 1 . SER 11 11 52413 1 . VAL 12 12 52413 1 . ARG 13 13 52413 1 . HIS 14 14 52413 1 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 52413 _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 . . . . . . . . . . . . . 52413 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 52413 _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' . . . . . . . . . . . . . . . . 52413 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52413 _Sample.ID 1 _Sample.Name 'pre-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 . . . . 52413 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52413 1 3 TSP '[U-100% 2H]' . . . . . . 0.1 . . % . . . . 52413 1 4 DPC '[U-100% 2H]' . . . . . . 40 . . mM . . . . 52413 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 52413 _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 52413 1 temperature 298 . K 52413 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52413 _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 . 52413 1 'structure solution' . 52413 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 52413 _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 52413 _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 . . . . . . . . . . . . . . . . . 52413 1 2 '2D 1H-H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52413 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 52413 _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 . . . . . 52413 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 52413 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chem_shift_list _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' . . . 52413 1 2 '2D 1H-H TOCSY' . . . 52413 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 . . 52413 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 4.244 0.006 . . . . . . . 1 F HA . 52413 1 2 . 1 . 1 1 1 PHE HE1 H 1 7.322 0.000 . . . . . . . 1 F HE1 . 52413 1 3 . 1 . 1 1 1 PHE HE2 H 1 7.322 0.000 . . . . . . . 1 F HE2 . 52413 1 4 . 1 . 1 2 2 ASN H H 1 8.713 0.001 . . . . . . . 2 N HN . 52413 1 5 . 1 . 1 2 2 ASN HA H 1 4.784 0.007 . . . . . . . 2 N HA . 52413 1 6 . 1 . 1 2 2 ASN HB2 H 1 2.767 0.007 . . . . . . . 2 N HB2 . 52413 1 7 . 1 . 1 2 2 ASN HB3 H 1 2.660 0.005 . . . . . . . 2 N HB3 . 52413 1 8 . 1 . 1 2 2 ASN HD21 H 1 7.580 0.001 . . . . . . . 2 N HD21 . 52413 1 9 . 1 . 1 2 2 ASN HD22 H 1 6.885 0.001 . . . . . . . 2 N HD22 . 52413 1 10 . 1 . 1 3 3 ARG H H 1 8.501 0.002 . . . . . . . 3 R HN . 52413 1 11 . 1 . 1 3 3 ARG HA H 1 4.245 0.005 . . . . . . . 3 R HA . 52413 1 12 . 1 . 1 3 3 ARG HB2 H 1 1.767 0.002 . . . . . . . 3 R HB2 . 52413 1 13 . 1 . 1 3 3 ARG HB3 H 1 1.878 0.005 . . . . . . . 3 R HB3 . 52413 1 14 . 1 . 1 3 3 ARG HG2 H 1 1.630 0.003 . . . . . . . 3 R HG2 . 52413 1 15 . 1 . 1 3 3 ARG HG3 H 1 1.630 0.003 . . . . . . . 3 R HG3 . 52413 1 16 . 1 . 1 3 3 ARG HD2 H 1 3.177 0.003 . . . . . . . 3 R HD2 . 52413 1 17 . 1 . 1 3 3 ARG HD3 H 1 3.177 0.003 . . . . . . . 3 R HD3 . 52413 1 18 . 1 . 1 3 3 ARG HE H 1 7.317 0.007 . . . . . . . 3 R HE . 52413 1 19 . 1 . 1 4 4 GLY H H 1 8.479 0.002 . . . . . . . 4 G HN . 52413 1 20 . 1 . 1 4 4 GLY HA2 H 1 3.899 0.002 . . . . . . . 4 G HA1 . 52413 1 21 . 1 . 1 4 4 GLY HA3 H 1 3.899 0.002 . . . . . . . 4 G HA2 . 52413 1 22 . 1 . 1 5 5 GLY H H 1 8.170 0.001 . . . . . . . 5 G HN . 52413 1 23 . 1 . 1 5 5 GLY HA2 H 1 3.833 0.003 . . . . . . . 5 G HA1 . 52413 1 24 . 1 . 1 5 5 GLY HA3 H 1 3.833 0.003 . . . . . . . 5 G HA2 . 52413 1 25 . 1 . 1 6 6 TYR H H 1 7.986 0.002 . . . . . . . 6 Y HN . 52413 1 26 . 1 . 1 6 6 TYR HA H 1 4.392 0.001 . . . . . . . 6 Y HA . 52413 1 27 . 1 . 1 6 6 TYR HB2 H 1 2.802 0.003 . . . . . . . 6 Y HB2 . 52413 1 28 . 1 . 1 6 6 TYR HB3 H 1 2.802 0.003 . . . . . . . 6 Y HB3 . 52413 1 29 . 1 . 1 6 6 TYR HD1 H 1 6.978 0.003 . . . . . . . 6 Y HD1 . 52413 1 30 . 1 . 1 6 6 TYR HD2 H 1 6.977 0.002 . . . . . . . 6 Y HD2 . 52413 1 31 . 1 . 1 6 6 TYR HE1 H 1 6.744 0.001 . . . . . . . 6 Y HE1 . 52413 1 32 . 1 . 1 6 6 TYR HE2 H 1 6.744 0.001 . . . . . . . 6 Y HE2 . 52413 1 33 . 1 . 1 7 7 ASN H H 1 8.288 0.001 . . . . . . . 7 N HN . 52413 1 34 . 1 . 1 7 7 ASN HA H 1 4.660 0.004 . . . . . . . 7 N HA . 52413 1 35 . 1 . 1 7 7 ASN HB2 H 1 2.706 0.001 . . . . . . . 7 N HB2 . 52413 1 36 . 1 . 1 7 7 ASN HB3 H 1 2.563 0.001 . . . . . . . 7 N HB3 . 52413 1 37 . 1 . 1 7 7 ASN HD21 H 1 7.513 0.001 . . . . . . . 7 N HD21 . 52413 1 38 . 1 . 1 7 7 ASN HD22 H 1 6.818 0.001 . . . . . . . 7 N HD22 . 52413 1 39 . 1 . 1 8 8 PHE H H 1 8.118 0.002 . . . . . . . 8 F HN . 52413 1 40 . 1 . 1 8 8 PHE HA H 1 4.497 0.005 . . . . . . . 8 F HA . 52413 1 41 . 1 . 1 8 8 PHE HB2 H 1 3.152 0.003 . . . . . . . 8 F HB2 . 52413 1 42 . 1 . 1 8 8 PHE HB3 H 1 2.961 0.004 . . . . . . . 8 F HB3 . 52413 1 43 . 1 . 1 8 8 PHE HD1 H 1 7.238 0.003 . . . . . . . 8 F HD1 . 52413 1 44 . 1 . 1 8 8 PHE HD2 H 1 7.238 0.003 . . . . . . . 8 F HD2 . 52413 1 45 . 1 . 1 8 8 PHE HE1 H 1 7.290 0.004 . . . . . . . 8 F HE1 . 52413 1 46 . 1 . 1 8 8 PHE HE2 H 1 7.290 0.004 . . . . . . . 8 F HE2 . 52413 1 47 . 1 . 1 9 9 GLY H H 1 8.400 0.002 . . . . . . . 9 G HN . 52413 1 48 . 1 . 1 9 9 GLY HA2 H 1 3.919 0.002 . . . . . . . 9 G HA1 . 52413 1 49 . 1 . 1 9 9 GLY HA3 H 1 3.844 0.005 . . . . . . . 9 G HA2 . 52413 1 50 . 1 . 1 10 10 LYS H H 1 8.062 0.002 . . . . . . . 10 K HN . 52413 1 51 . 1 . 1 10 10 LYS HA H 1 4.301 0.003 . . . . . . . 10 K HA . 52413 1 52 . 1 . 1 10 10 LYS HB2 H 1 1.823 0.006 . . . . . . . 10 K HB2 . 52413 1 53 . 1 . 1 10 10 LYS HG2 H 1 1.399 0.006 . . . . . . . 10 K HG2 . 52413 1 54 . 1 . 1 10 10 LYS HD2 H 1 1.728 0.005 . . . . . . . 10 K HD2 . 52413 1 55 . 1 . 1 10 10 LYS HD3 H 1 1.647 0.003 . . . . . . . 10 K HD3 . 52413 1 56 . 1 . 1 10 10 LYS HE2 H 1 2.957 0.002 . . . . . . . 10 K HE2 . 52413 1 57 . 1 . 1 10 10 LYS HE3 H 1 2.957 0.002 . . . . . . . 10 K HE3 . 52413 1 58 . 1 . 1 10 10 LYS HZ1 H 1 7.533 0.001 . . . . . . . 10 K HZ1 . 52413 1 59 . 1 . 1 10 10 LYS HZ2 H 1 7.533 0.001 . . . . . . . 10 K HZ2 . 52413 1 60 . 1 . 1 10 10 LYS HZ3 H 1 7.533 0.001 . . . . . . . 10 K HZ2 . 52413 1 61 . 1 . 1 11 11 SER H H 1 8.295 0.001 . . . . . . . 11 S HN . 52413 1 62 . 1 . 1 11 11 SER HA H 1 4.441 0.005 . . . . . . . 11 S HA . 52413 1 63 . 1 . 1 11 11 SER HB2 H 1 3.831 0.002 . . . . . . . 11 S HB2 . 52413 1 64 . 1 . 1 11 11 SER HB3 H 1 3.831 0.002 . . . . . . . 11 S HB3 . 52413 1 65 . 1 . 1 12 12 VAL H H 1 8.076 0.001 . . . . . . . 12 V HN . 52413 1 66 . 1 . 1 12 12 VAL HA H 1 4.107 0.001 . . . . . . . 12 V HA . 52413 1 67 . 1 . 1 12 12 VAL HB H 1 2.037 0.003 . . . . . . . 12 V HB . 52413 1 68 . 1 . 1 12 12 VAL HG11 H 1 0.864 0.008 . . . . . . . 12 V HG11 . 52413 1 69 . 1 . 1 12 12 VAL HG12 H 1 0.864 0.008 . . . . . . . 12 V HG12 . 52413 1 70 . 1 . 1 12 12 VAL HG13 H 1 0.864 0.008 . . . . . . . 12 V HG13 . 52413 1 71 . 1 . 1 12 12 VAL HG21 H 1 0.845 0.007 . . . . . . . 12 V HG21 . 52413 1 72 . 1 . 1 12 12 VAL HG22 H 1 0.845 0.007 . . . . . . . 12 V HG22 . 52413 1 73 . 1 . 1 12 12 VAL HG23 H 1 0.845 0.007 . . . . . . . 12 V HG23 . 52413 1 74 . 1 . 1 13 13 ARG H H 1 8.274 0.001 . . . . . . . 13 R HN . 52413 1 75 . 1 . 1 13 13 ARG HA H 1 4.290 0.002 . . . . . . . 13 R HA . 52413 1 76 . 1 . 1 13 13 ARG HB2 H 1 1.798 0.001 . . . . . . . 13 R HB2 . 52413 1 77 . 1 . 1 13 13 ARG HB3 H 1 1.696 0.002 . . . . . . . 13 R HB3 . 52413 1 78 . 1 . 1 13 13 ARG HG2 H 1 1.582 0.004 . . . . . . . 13 R HG2 . 52413 1 79 . 1 . 1 13 13 ARG HG3 H 1 1.582 0.004 . . . . . . . 13 R HG3 . 52413 1 80 . 1 . 1 13 13 ARG HD2 H 1 3.150 0.002 . . . . . . . 13 R HD2 . 52413 1 81 . 1 . 1 13 13 ARG HD3 H 1 3.150 0.002 . . . . . . . 13 R HD3 . 52413 1 82 . 1 . 1 13 13 ARG HH11 H 1 7.203 0.001 . . . . . . . 13 R HH1 . 52413 1 83 . 1 . 1 13 13 ARG HH12 H 1 7.203 0.001 . . . . . . . 13 R HH1 . 52413 1 84 . 1 . 1 14 14 HIS H H 1 8.190 0.001 . . . . . . . 14 H HN . 52413 1 85 . 1 . 1 14 14 HIS HA H 1 4.478 0.003 . . . . . . . 14 H HA . 52413 1 86 . 1 . 1 14 14 HIS HB2 H 1 3.220 0.003 . . . . . . . 14 H HB2 . 52413 1 87 . 1 . 1 14 14 HIS HB3 H 1 3.076 0.002 . . . . . . . 14 H HB3 . 52413 1 88 . 1 . 1 14 14 HIS HD2 H 1 7.228 0.002 . . . . . . . 14 H HD2 . 52413 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 52413 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name NOESY_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 3.167 4.238 2 U 3.062e+05 0.00e+00 m 0 6 4 0 2 3.167 7.322 2 U 2.669e+05 0.00e+00 m 0 6 16 0 3 8.500 8.711 2 U 6.443e+04 0.00e+00 m 0 39 25 0 4 4.777 8.715 2 U 1.132e+05 0.00e+00 m 0 27 25 0 5 4.251 8.712 2 U 5.217e+05 0.00e+00 m 0 4 25 0 6 3.174 8.712 2 U 1.363e+05 0.00e+00 m 0 6 25 0 7 2.764 8.711 2 U 1.548e+05 0.00e+00 m 0 29 25 0 8 2.656 8.712 2 U 1.623e+05 0.00e+00 m 0 30 25 0 9 6.885 7.580 2 U 3.073e+06 0.00e+00 m 0 35 34 0 10 2.761 7.580 2 U 1.125e+05 0.00e+00 m 0 29 34 0 11 2.664 7.581 2 U 1.051e+05 0.00e+00 m 0 30 34 0 12 2.769 6.883 2 U 6.907e+04 0.00e+00 m 0 29 35 0 13 2.664 6.885 2 U 4.879e+04 0.00e+00 m 0 30 35 0 14 8.480 8.500 2 U 3.659e+06 0.00e+00 m 0 65 39 0 15 8.170 8.500 2 U 6.255e+04 0.00e+00 m 0 72 39 0 16 7.982 8.500 2 U 4.182e+04 0.00e+00 m 0 79 39 0 17 7.295 8.502 2 U 4.844e+04 0.00e+00 m 0 55 39 0 18 6.984 8.498 2 U 1.583e+04 0.00e+00 m 0 91 39 0 19 4.777 8.501 2 U 5.113e+05 0.00e+00 m 0 27 39 0 20 4.245 8.499 2 U 3.604e+05 0.00e+00 m 0 41 39 0 21 3.172 8.499 2 U 6.295e+04 0.00e+00 m 0 51 39 0 22 3.172 8.499 2 U 6.295e+04 0.00e+00 m 0 52 39 0 23 2.768 8.500 2 U 9.045e+04 0.00e+00 m 0 29 39 0 24 2.652 8.501 2 U 9.654e+04 0.00e+00 m 0 30 39 0 25 1.876 8.500 2 U 1.757e+05 0.00e+00 m 0 44 39 0 26 1.766 8.501 2 U 2.341e+05 0.00e+00 m 0 43 39 0 27 1.629 8.500 2 U 2.111e+05 0.00e+00 m 0 47 39 0 28 3.177 4.249 2 U 4.074e+05 0.00e+00 m 0 51 41 0 29 3.177 4.249 2 U 4.074e+05 0.00e+00 m 0 52 41 0 30 2.667 4.251 2 U 2.184e+04 0.00e+00 m 0 30 41 0 31 2.762 4.250 2 U 3.938e+04 0.00e+00 m 0 29 41 0 32 1.876 4.238 2 U 2.218e+05 0.00e+00 m 0 44 41 0 33 1.766 4.238 2 U 1.707e+05 0.00e+00 m 0 43 41 0 34 1.632 4.239 2 U 1.642e+05 0.00e+00 m 0 47 41 0 35 1.873 3.177 2 U 1.284e+05 0.00e+00 m 0 44 51 0 36 1.769 3.175 2 U 1.351e+05 0.00e+00 m 0 43 51 0 37 1.626 3.175 2 U 3.542e+05 0.00e+00 m 0 47 51 0 38 1.873 3.177 2 U 1.284e+05 0.00e+00 m 0 44 52 0 39 1.769 3.175 2 U 1.351e+05 0.00e+00 m 0 43 52 0 40 1.626 3.175 2 U 3.542e+05 0.00e+00 m 0 47 52 0 41 3.180 7.322 2 U 2.815e+05 0.00e+00 m 0 51 55 0 42 3.180 7.322 2 U 2.815e+05 0.00e+00 m 0 52 55 0 43 4.247 7.322 2 U 1.886e+04 0.00e+00 m 0 41 55 0 44 1.894 7.323 2 U 5.792e+04 0.00e+00 m 0 44 55 0 45 1.770 7.321 2 U 4.325e+04 0.00e+00 m 0 43 55 0 46 1.627 7.323 2 U 1.658e+05 0.00e+00 m 0 47 55 0 47 8.171 8.480 2 U 2.126e+05 0.00e+00 m 0 72 65 0 48 7.990 8.479 2 U 2.230e+04 0.00e+00 m 0 79 65 0 49 6.985 8.483 2 U 1.320e+04 0.00e+00 m 0 91 65 0 50 4.788 8.481 2 U 7.816e+04 0.00e+00 m 0 27 65 0 51 4.246 8.479 2 U 4.746e+05 0.00e+00 m 0 41 65 0 52 3.896 8.481 2 U 9.147e+05 0.00e+00 m 0 67 65 0 53 3.169 8.480 2 U 4.028e+04 0.00e+00 m 0 51 65 0 54 3.169 8.480 2 U 4.028e+04 0.00e+00 m 0 52 65 0 55 2.658 8.479 2 U 2.164e+04 0.00e+00 m 0 30 65 0 56 2.784 8.479 2 U 3.096e+04 0.00e+00 m 0 29 65 0 57 1.880 8.481 2 U 9.557e+04 0.00e+00 m 0 44 65 0 58 1.770 8.481 2 U 7.860e+04 0.00e+00 m 0 43 65 0 59 1.631 8.480 2 U 9.363e+04 0.00e+00 m 0 47 65 0 60 7.983 8.171 2 U 3.053e+05 0.00e+00 m 0 79 72 0 61 6.972 8.170 2 U 2.923e+04 0.00e+00 m 0 91 72 0 62 6.972 8.170 2 U 2.923e+04 0.00e+00 m 0 98 72 0 63 4.394 8.170 2 U 3.083e+04 0.00e+00 m 0 81 72 0 64 4.248 8.169 2 U 7.842e+04 0.00e+00 m 0 41 72 0 65 3.833 8.171 2 U 9.749e+05 0.00e+00 m 0 74 72 0 66 3.901 8.170 2 U 5.218e+05 0.00e+00 m 0 67 72 0 67 2.794 8.171 2 U 6.428e+04 0.00e+00 m 0 83 72 0 68 1.879 8.170 2 U 1.083e+04 0.00e+00 m 0 44 72 0 69 1.770 8.170 2 U 2.223e+04 0.00e+00 m 0 43 72 0 70 6.977 7.985 2 U 2.017e+05 0.00e+00 m 0 91 79 0 71 6.977 7.985 2 U 2.017e+05 0.00e+00 m 0 98 79 0 72 6.741 7.985 2 U 2.389e+04 0.00e+00 m 0 93 79 0 73 4.663 7.986 2 U 1.717e+04 0.00e+00 m 0 104 79 0 74 4.393 7.986 2 U 2.488e+05 0.00e+00 m 0 81 79 0 75 4.253 7.986 2 U 2.513e+04 0.00e+00 m 0 41 79 0 76 3.901 7.985 2 U 1.127e+05 0.00e+00 m 0 67 79 0 77 3.833 7.986 2 U 4.689e+05 0.00e+00 m 0 74 79 0 78 2.803 7.986 2 U 6.472e+05 0.00e+00 m 0 83 79 0 79 2.804 4.391 2 U 2.220e+05 0.00e+00 m 0 83 81 0 80 6.744 6.975 2 U 2.400e+06 0.00e+00 m 0 93 91 0 81 4.394 6.976 2 U 2.615e+05 0.00e+00 m 0 81 91 0 82 4.248 6.977 2 U 3.104e+04 0.00e+00 m 0 41 91 0 83 3.838 6.976 2 U 6.011e+04 0.00e+00 m 0 74 91 0 84 2.805 6.977 2 U 6.324e+05 0.00e+00 m 0 83 91 0 85 2.956 6.977 2 U 1.803e+04 0.00e+00 m 0 121 91 0 86 3.153 6.976 2 U 1.299e+04 0.00e+00 m 0 120 91 0 87 4.504 6.744 2 U 4.655e+04 0.00e+00 m 0 118 93 0 88 4.390 6.744 2 U 7.000e+04 0.00e+00 m 0 81 93 0 89 2.803 6.744 2 U 1.713e+05 0.00e+00 m 0 83 93 0 90 6.744 6.975 2 U 2.400e+06 0.00e+00 m 0 93 98 0 91 4.394 6.976 2 U 2.615e+05 0.00e+00 m 0 81 98 0 92 4.248 6.977 2 U 3.104e+04 0.00e+00 m 0 41 98 0 93 3.838 6.976 2 U 6.011e+04 0.00e+00 m 0 74 98 0 94 2.805 6.977 2 U 6.324e+05 0.00e+00 m 0 83 98 0 95 2.956 6.977 2 U 1.803e+04 0.00e+00 m 0 121 98 0 96 3.153 6.976 2 U 1.299e+04 0.00e+00 m 0 120 98 0 97 8.165 8.289 2 U 1.693e+05 0.00e+00 m 0 72 102 0 98 8.121 8.289 2 U 2.856e+05 0.00e+00 m 0 116 102 0 99 7.987 8.289 2 U 1.137e+05 0.00e+00 m 0 79 102 0 100 7.514 8.288 2 U 3.009e+04 0.00e+00 m 0 111 102 0 101 6.980 8.289 2 U 8.178e+04 0.00e+00 m 0 91 102 0 102 6.980 8.289 2 U 8.178e+04 0.00e+00 m 0 98 102 0 103 6.816 8.289 2 U 1.573e+04 0.00e+00 m 0 112 102 0 104 6.744 8.289 2 U 8.375e+03 0.00e+00 m 0 93 102 0 105 4.664 8.289 2 U 2.611e+05 0.00e+00 m 0 104 102 0 106 4.393 8.289 2 U 8.428e+05 0.00e+00 m 0 81 102 0 107 3.832 8.291 2 U 4.040e+05 0.00e+00 m 0 74 102 0 108 3.151 8.289 2 U 1.676e+04 0.00e+00 m 0 120 102 0 109 2.955 8.289 2 U 2.184e+04 0.00e+00 m 0 121 102 0 110 2.801 8.289 2 U 2.544e+05 0.00e+00 m 0 83 102 0 111 2.704 8.289 2 U 2.223e+05 0.00e+00 m 0 106 102 0 112 2.563 8.289 2 U 2.218e+05 0.00e+00 m 0 107 102 0 113 6.819 7.514 2 U 3.151e+06 0.00e+00 m 0 112 111 0 114 4.658 7.511 2 U 3.539e+04 0.00e+00 m 0 104 111 0 115 2.708 7.515 2 U 1.231e+05 0.00e+00 m 0 106 111 0 116 2.564 7.514 2 U 1.490e+05 0.00e+00 m 0 107 111 0 117 2.705 6.820 2 U 7.166e+04 0.00e+00 m 0 106 112 0 118 2.563 6.818 2 U 8.180e+04 0.00e+00 m 0 107 112 0 119 8.063 8.118 2 U 9.395e+05 0.00e+00 m 0 146 116 0 120 7.990 8.117 2 U 5.221e+04 0.00e+00 m 0 79 116 0 121 6.976 8.119 2 U 1.665e+04 0.00e+00 m 0 91 116 0 122 6.976 8.119 2 U 1.665e+04 0.00e+00 m 0 98 116 0 123 6.742 8.119 2 U 4.360e+03 0.00e+00 m 0 93 116 0 124 4.664 8.118 2 U 7.269e+05 0.00e+00 m 0 104 116 0 125 4.498 8.118 2 U 2.852e+05 0.00e+00 m 0 118 116 0 126 4.393 8.118 2 U 2.852e+04 0.00e+00 m 0 81 116 0 127 3.154 8.118 2 U 2.298e+05 0.00e+00 m 0 120 116 0 128 2.962 8.119 2 U 3.298e+05 0.00e+00 m 0 121 116 0 129 2.802 8.118 2 U 5.156e+04 0.00e+00 m 0 83 116 0 130 2.708 8.119 2 U 8.192e+04 0.00e+00 m 0 106 116 0 131 2.562 8.118 2 U 9.129e+04 0.00e+00 m 0 107 116 0 132 3.147 4.498 2 U 2.531e+04 0.00e+00 m 0 120 118 0 133 2.967 4.498 2 U 2.649e+04 0.00e+00 m 0 121 118 0 134 4.664 7.239 2 U 2.490e+04 0.00e+00 m 0 104 128 0 135 4.497 7.239 2 U 1.660e+05 0.00e+00 m 0 118 128 0 136 4.249 7.238 2 U 2.026e+05 0.00e+00 m 0 41 128 0 137 3.154 7.240 2 U 6.283e+05 0.00e+00 m 0 120 128 0 138 2.961 7.239 2 U 1.573e+05 0.00e+00 m 0 121 128 0 139 2.802 7.239 2 U 6.079e+04 0.00e+00 m 0 83 128 0 140 1.880 7.238 2 U 2.883e+04 0.00e+00 m 0 44 128 0 141 1.765 7.239 2 U 1.630e+04 0.00e+00 m 0 43 128 0 142 1.630 7.239 2 U 8.167e+04 0.00e+00 m 0 47 128 0 143 4.650 7.285 2 U 2.968e+04 0.00e+00 m 0 104 130 0 144 4.493 7.287 2 U 7.249e+04 0.00e+00 m 0 118 130 0 145 3.154 7.293 2 U 1.776e+05 0.00e+00 m 0 120 130 0 146 2.964 7.293 2 U 3.922e+04 0.00e+00 m 0 121 130 0 147 2.804 7.293 2 U 8.159e+04 0.00e+00 m 0 83 130 0 148 4.650 7.285 2 U 2.968e+04 0.00e+00 m 0 104 134 0 149 4.493 7.287 2 U 7.249e+04 0.00e+00 m 0 118 134 0 150 3.154 7.293 2 U 1.776e+05 0.00e+00 m 0 120 134 0 151 2.964 7.293 2 U 3.922e+04 0.00e+00 m 0 121 134 0 152 2.804 7.293 2 U 8.159e+04 0.00e+00 m 0 83 134 0 153 4.664 7.239 2 U 2.490e+04 0.00e+00 m 0 104 136 0 154 4.497 7.239 2 U 1.660e+05 0.00e+00 m 0 118 136 0 155 4.249 7.238 2 U 2.026e+05 0.00e+00 m 0 41 136 0 156 3.154 7.240 2 U 6.283e+05 0.00e+00 m 0 120 136 0 157 2.961 7.239 2 U 1.573e+05 0.00e+00 m 0 121 136 0 158 2.802 7.239 2 U 6.079e+04 0.00e+00 m 0 83 136 0 159 1.880 7.238 2 U 2.883e+04 0.00e+00 m 0 44 136 0 160 1.765 7.239 2 U 1.630e+04 0.00e+00 m 0 43 136 0 161 1.630 7.239 2 U 8.167e+04 0.00e+00 m 0 47 136 0 162 8.295 8.400 2 U 3.247e+04 0.00e+00 m 0 171 139 0 163 8.285 8.400 2 U 6.034e+04 0.00e+00 m 0 102 139 0 164 8.124 8.400 2 U 2.360e+05 0.00e+00 m 0 116 139 0 165 8.064 8.401 2 U 2.622e+05 0.00e+00 m 0 146 139 0 166 4.658 8.400 2 U 5.437e+04 0.00e+00 m 0 104 139 0 167 4.499 8.401 2 U 4.641e+05 0.00e+00 m 0 118 139 0 168 4.298 8.399 2 U 2.381e+04 0.00e+00 m 0 148 139 0 169 4.390 8.399 2 U 3.321e+03 0.00e+00 m 0 81 139 0 170 3.921 8.401 2 U 4.622e+05 0.00e+00 m 0 141 139 0 171 3.849 8.401 2 U 4.949e+05 0.00e+00 m 0 142 139 0 172 3.154 8.401 2 U 1.107e+05 0.00e+00 m 0 120 139 0 173 2.963 8.401 2 U 1.014e+05 0.00e+00 m 0 121 139 0 174 2.565 8.399 2 U 2.125e+04 0.00e+00 m 0 107 139 0 175 2.706 8.400 2 U 2.018e+04 0.00e+00 m 0 106 139 0 176 1.725 8.398 2 U 1.517e+04 0.00e+00 m 0 158 139 0 177 3.836 3.918 2 U 1.803e+06 0.00e+00 m 0 142 141 0 178 4.659 8.065 2 U 3.201e+04 0.00e+00 m 0 104 146 0 179 4.499 8.064 2 U 1.407e+05 0.00e+00 m 0 118 146 0 180 4.305 8.063 2 U 2.271e+05 0.00e+00 m 0 148 146 0 181 3.921 8.061 2 U 3.086e+05 0.00e+00 m 0 141 146 0 182 3.848 8.061 2 U 3.438e+05 0.00e+00 m 0 142 146 0 183 3.833 8.060 2 U 3.246e+05 0.00e+00 m 0 74 146 0 184 2.962 8.061 2 U 2.347e+04 0.00e+00 m 0 162 146 0 185 2.704 8.060 2 U 2.314e+04 0.00e+00 m 0 106 146 0 186 2.563 8.059 2 U 1.949e+04 0.00e+00 m 0 107 146 0 187 1.820 8.063 2 U 1.600e+05 0.00e+00 m 0 150 146 0 188 1.730 8.062 2 U 2.952e+05 0.00e+00 m 0 158 146 0 189 1.697 8.061 2 U 2.167e+05 0.00e+00 m 0 204 146 0 190 1.644 8.060 2 U 3.274e+04 0.00e+00 m 0 159 146 0 191 1.394 8.060 2 U 1.092e+05 0.00e+00 m 0 154 146 0 192 1.816 4.298 2 U 2.184e+05 0.00e+00 m 0 150 148 0 193 1.733 4.298 2 U 1.584e+05 0.00e+00 m 0 158 148 0 194 1.391 4.299 2 U 6.382e+04 0.00e+00 m 0 154 148 0 195 1.644 2.954 2 U 1.279e+03 0.00e+00 m 0 159 162 0 196 8.079 8.295 2 U 4.619e+05 0.00e+00 m 0 181 171 0 197 8.064 8.295 2 U 4.318e+05 0.00e+00 m 0 146 171 0 198 4.446 8.295 2 U 4.385e+05 0.00e+00 m 0 173 171 0 199 4.304 8.295 2 U 4.761e+05 0.00e+00 m 0 148 171 0 200 4.290 8.295 2 U 4.398e+05 0.00e+00 m 0 201 171 0 201 3.921 8.295 2 U 2.984e+04 0.00e+00 m 0 141 171 0 202 3.848 8.295 2 U 3.560e+05 0.00e+00 m 0 142 171 0 203 3.833 8.295 2 U 3.951e+05 0.00e+00 m 0 175 171 0 204 2.956 8.297 2 U 2.787e+04 0.00e+00 m 0 162 171 0 205 1.820 8.296 2 U 1.074e+05 0.00e+00 m 0 150 171 0 206 1.730 8.296 2 U 8.044e+04 0.00e+00 m 0 158 171 0 207 1.644 8.295 2 U 3.129e+04 0.00e+00 m 0 159 171 0 208 1.394 8.295 2 U 2.536e+04 0.00e+00 m 0 154 171 0 209 3.830 4.436 2 U 6.351e+04 0.00e+00 m 0 175 173 0 210 8.061 8.076 2 U 6.295e+06 0.00e+00 m 0 146 181 0 211 4.444 8.076 2 U 3.606e+05 0.00e+00 m 0 173 181 0 212 4.306 8.076 2 U 1.705e+05 0.00e+00 m 0 148 181 0 213 4.108 8.076 2 U 1.259e+05 0.00e+00 m 0 183 181 0 214 3.833 8.076 2 U 2.927e+05 0.00e+00 m 0 175 181 0 215 2.039 8.076 2 U 1.469e+05 0.00e+00 m 0 185 181 0 216 1.730 8.076 2 U 1.988e+05 0.00e+00 m 0 158 181 0 217 1.698 8.076 2 U 1.549e+05 0.00e+00 m 0 204 181 0 218 0.870 8.076 2 U 1.746e+05 0.00e+00 m 0 189 181 0 219 0.840 8.076 2 U 1.495e+05 0.00e+00 m 0 193 181 0 220 2.039 4.106 2 U 2.073e+05 0.00e+00 m 0 185 183 0 221 0.870 4.106 2 U 2.492e+05 0.00e+00 m 0 189 183 0 222 0.840 4.105 2 U 2.737e+05 0.00e+00 m 0 193 183 0 223 0.870 2.031 2 U 1.864e+05 0.00e+00 m 0 189 185 0 224 0.839 2.031 2 U 2.067e+05 0.00e+00 m 0 193 185 0 225 4.444 8.274 2 U 1.671e+05 0.00e+00 m 0 173 199 0 226 8.076 8.274 2 U 2.387e+05 0.00e+00 m 0 181 199 0 227 8.192 8.274 2 U 7.215e+04 0.00e+00 m 0 225 199 0 228 4.306 8.274 2 U 1.940e+05 0.00e+00 m 0 148 199 0 229 4.292 8.274 2 U 1.978e+05 0.00e+00 m 0 201 199 0 230 4.108 8.273 2 U 4.485e+05 0.00e+00 m 0 183 199 0 231 2.038 8.274 2 U 7.656e+04 0.00e+00 m 0 185 199 0 232 1.800 8.274 2 U 8.136e+04 0.00e+00 m 0 203 199 0 233 1.697 8.274 2 U 1.533e+05 0.00e+00 m 0 204 199 0 234 1.584 8.274 2 U 7.245e+04 0.00e+00 m 0 207 199 0 235 0.870 8.273 2 U 7.709e+04 0.00e+00 m 0 189 199 0 236 0.841 8.273 2 U 7.597e+04 0.00e+00 m 0 193 199 0 237 1.575 4.291 2 U 5.833e+04 0.00e+00 m 0 207 201 0 238 0.869 4.290 2 U 8.981e+03 0.00e+00 m 0 189 201 0 239 0.840 4.290 2 U 1.239e+04 0.00e+00 m 0 193 201 0 240 1.796 3.152 2 U 6.121e+04 0.00e+00 m 0 203 211 0 241 1.698 3.152 2 U 5.700e+04 0.00e+00 m 0 204 211 0 242 1.577 3.151 2 U 1.947e+05 0.00e+00 m 0 207 211 0 243 1.796 3.152 2 U 6.121e+04 0.00e+00 m 0 203 212 0 244 1.698 3.152 2 U 5.700e+04 0.00e+00 m 0 204 212 0 245 1.577 3.151 2 U 1.947e+05 0.00e+00 m 0 207 212 0 246 8.076 8.191 2 U 1.712e+04 0.00e+00 m 0 181 225 0 247 4.483 8.191 2 U 6.582e+04 0.00e+00 m 0 227 225 0 248 4.291 8.190 2 U 3.928e+05 0.00e+00 m 0 201 225 0 249 4.109 8.189 2 U 1.005e+04 0.00e+00 m 0 183 225 0 250 3.218 8.191 2 U 4.048e+04 0.00e+00 m 0 229 225 0 251 3.076 8.190 2 U 7.683e+04 0.00e+00 m 0 230 225 0 252 1.799 8.191 2 U 4.981e+04 0.00e+00 m 0 203 225 0 253 1.697 8.190 2 U 4.312e+04 0.00e+00 m 0 204 225 0 254 1.584 8.189 2 U 2.190e+04 0.00e+00 m 0 207 225 0 255 3.224 4.475 2 U 3.124e+04 0.00e+00 m 0 229 227 0 256 3.075 4.475 2 U 3.122e+04 0.00e+00 m 0 230 227 0 257 3.080 7.226 2 U 1.047e+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 . . . . . . 52413 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 . . 52413 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 52413 _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 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 8.714 8.714 1 U 1.417e+06 0.00e+00 m 0 25 25 0 2 4.794 8.714 1 U 6.921e+05 0.00e+00 m 0 27 25 0 3 2.762 8.714 1 U 9.013e+05 0.00e+00 m 0 29 25 0 4 2.657 8.714 1 U 9.761e+05 0.00e+00 m 0 30 25 0 5 6.888 7.579 1 U 1.649e+06 0.00e+00 m 0 35 34 0 6 7.579 7.579 1 U 5.712e+06 0.00e+00 m 0 34 34 0 7 6.885 6.885 1 U 6.755e+06 0.00e+00 m 0 35 35 0 8 8.504 8.504 1 U 2.986e+06 0.00e+00 m 0 39 39 0 9 4.241 8.503 1 U 2.152e+06 0.00e+00 m 0 41 39 0 10 1.877 8.503 1 U 2.248e+05 0.00e+00 m 0 44 39 0 11 1.766 8.503 1 U 3.122e+05 0.00e+00 m 0 43 39 0 12 1.628 8.503 1 U 4.583e+05 0.00e+00 m 0 47 39 0 13 3.181 8.501 1 U 8.311e+04 0.00e+00 m 0 51 39 0 14 3.181 8.501 1 U 8.311e+04 0.00e+00 m 0 52 39 0 15 3.182 4.250 1 U 1.255e+05 0.00e+00 m 0 51 41 0 16 3.182 4.250 1 U 1.255e+05 0.00e+00 m 0 52 41 0 17 1.877 4.242 1 U 6.444e+04 0.00e+00 m 0 44 41 0 18 1.767 4.242 1 U 8.056e+04 0.00e+00 m 0 43 41 0 19 1.636 4.242 1 U 9.624e+04 0.00e+00 m 0 47 41 0 20 1.631 1.766 1 U 6.299e+05 0.00e+00 m 0 47 43 0 21 1.771 1.875 1 U 2.386e+05 0.00e+00 m 0 43 44 0 22 1.636 1.871 1 U 6.598e+05 0.00e+00 m 0 47 44 0 23 1.875 3.179 1 U 5.366e+05 0.00e+00 m 0 44 51 0 24 1.767 3.179 1 U 5.313e+05 0.00e+00 m 0 43 51 0 25 1.628 3.178 1 U 9.703e+05 0.00e+00 m 0 47 51 0 26 1.875 3.179 1 U 5.366e+05 0.00e+00 m 0 44 52 0 27 1.767 3.179 1 U 5.313e+05 0.00e+00 m 0 43 52 0 28 1.628 3.178 1 U 9.703e+05 0.00e+00 m 0 47 52 0 29 4.239 7.316 1 U 4.440e+04 0.00e+00 m 0 41 55 0 30 3.178 7.318 1 U 1.328e+06 0.00e+00 m 0 51 55 0 31 3.178 7.318 1 U 1.328e+06 0.00e+00 m 0 52 55 0 32 1.875 7.317 1 U 2.206e+05 0.00e+00 m 0 44 55 0 33 1.765 7.317 1 U 2.241e+05 0.00e+00 m 0 43 55 0 34 1.627 7.316 1 U 3.691e+05 0.00e+00 m 0 47 55 0 35 8.476 8.476 1 U 1.954e+06 0.00e+00 m 0 65 65 0 36 3.899 8.477 1 U 2.191e+06 0.00e+00 m 0 67 65 0 37 8.171 8.170 1 U 3.170e+06 0.00e+00 m 0 72 72 0 38 3.827 8.169 1 U 2.924e+06 0.00e+00 m 0 74 72 0 39 7.987 7.987 1 U 1.863e+06 0.00e+00 m 0 79 79 0 40 4.394 7.987 1 U 1.456e+06 0.00e+00 m 0 81 79 0 41 2.805 7.987 1 U 1.586e+06 0.00e+00 m 0 83 79 0 42 2.804 4.391 1 U 2.529e+04 0.00e+00 m 0 83 81 0 43 6.744 6.978 1 U 2.612e+06 0.00e+00 m 0 93 91 0 44 6.977 6.977 1 U 1.521e+07 0.00e+00 m 0 91 91 0 45 6.977 6.977 1 U 1.521e+07 0.00e+00 m 0 98 91 0 46 6.744 6.744 1 U 1.387e+07 0.00e+00 m 0 96 93 0 47 6.744 6.978 1 U 2.612e+06 0.00e+00 m 0 93 98 0 48 6.977 6.977 1 U 1.521e+07 0.00e+00 m 0 91 98 0 49 6.977 6.977 1 U 1.521e+07 0.00e+00 m 0 98 98 0 50 4.658 8.287 1 U 8.868e+05 0.00e+00 m 0 104 102 0 51 2.704 8.287 1 U 1.002e+06 0.00e+00 m 0 106 102 0 52 2.563 8.287 1 U 1.118e+06 0.00e+00 m 0 107 102 0 53 6.819 7.511 1 U 1.469e+06 0.00e+00 m 0 112 111 0 54 7.512 7.512 1 U 4.986e+06 0.00e+00 m 0 111 111 0 55 6.818 6.818 1 U 6.018e+06 0.00e+00 m 0 112 112 0 56 4.496 8.116 1 U 1.094e+06 0.00e+00 m 0 118 116 0 57 3.151 8.115 1 U 6.310e+05 0.00e+00 m 0 120 116 0 58 2.961 8.115 1 U 7.642e+05 0.00e+00 m 0 121 116 0 59 3.148 4.496 1 U 2.760e+02 0.00e+00 m 0 120 118 0 60 2.958 4.499 1 U 1.155e+04 0.00e+00 m 0 121 118 0 61 4.480 7.228 1 U 1.200e+05 0.00e+00 m 0 118 128 0 62 4.480 7.228 1 U 1.200e+05 0.00e+00 m 0 118 136 0 63 3.917 8.396 1 U 9.900e+05 0.00e+00 m 0 141 139 0 64 3.845 8.396 1 U 9.568e+05 0.00e+00 m 0 142 139 0 65 3.839 3.916 1 U 7.515e+05 0.00e+00 m 0 142 142 0 66 4.303 8.064 1 U 2.224e+06 0.00e+00 m 0 148 146 0 67 2.959 8.064 1 U 6.633e+04 0.00e+00 m 0 162 146 0 68 1.827 8.064 1 U 3.628e+05 0.00e+00 m 0 150 146 0 69 1.731 8.064 1 U 5.167e+05 0.00e+00 m 0 158 146 0 70 1.649 8.064 1 U 4.280e+05 0.00e+00 m 0 159 146 0 71 1.394 8.064 1 U 3.657e+05 0.00e+00 m 0 154 146 0 72 1.813 4.297 1 U 1.140e+05 0.00e+00 m 0 150 148 0 73 1.715 4.296 1 U 1.009e+05 0.00e+00 m 0 158 148 0 74 1.404 4.301 1 U 4.954e+04 0.00e+00 m 0 154 148 0 75 2.958 4.303 1 U 2.966e+04 0.00e+00 m 0 162 148 0 76 1.412 1.830 1 U 4.591e+05 0.00e+00 m 0 154 150 0 77 1.648 1.826 1 U 7.275e+05 0.00e+00 m 0 159 150 0 78 1.397 1.728 1 U 3.707e+05 0.00e+00 m 0 154 158 0 79 1.644 1.732 1 U 8.415e+05 0.00e+00 m 0 159 158 0 80 1.400 1.650 1 U 1.032e+06 0.00e+00 m 0 154 159 0 81 1.650 2.957 1 U 1.263e+06 0.00e+00 m 0 159 162 0 82 1.400 2.956 1 U 5.251e+05 0.00e+00 m 0 154 162 0 83 1.730 2.956 1 U 4.852e+05 0.00e+00 m 0 158 162 0 84 1.828 2.956 1 U 4.715e+05 0.00e+00 m 0 150 162 0 85 2.958 7.533 1 U 8.597e+05 0.00e+00 m 0 162 166 0 86 7.533 7.533 1 U 1.383e+06 0.00e+00 m 0 167 166 0 87 4.300 7.534 1 U 1.049e+04 0.00e+00 m 0 148 166 0 88 1.827 7.532 1 U 1.155e+05 0.00e+00 m 0 150 166 0 89 1.728 7.533 1 U 1.217e+05 0.00e+00 m 0 158 166 0 90 1.650 7.533 1 U 5.172e+05 0.00e+00 m 0 159 166 0 91 1.398 7.533 1 U 1.997e+05 0.00e+00 m 0 154 166 0 92 4.441 8.295 1 U 1.566e+06 0.00e+00 m 0 173 171 0 93 3.832 8.296 1 U 4.237e+06 0.00e+00 m 0 175 171 0 94 3.827 4.434 1 U 2.127e+04 0.00e+00 m 0 175 173 0 95 4.108 8.077 1 U 3.703e+06 0.00e+00 m 0 183 181 0 96 2.038 8.076 1 U 7.954e+05 0.00e+00 m 0 185 181 0 97 0.852 8.077 1 U 1.144e+06 0.00e+00 m 0 189 181 0 98 0.852 8.077 1 U 1.144e+06 0.00e+00 m 0 193 181 0 99 2.040 4.106 1 U 2.596e+05 0.00e+00 m 0 185 183 0 100 0.854 4.107 1 U 3.633e+05 0.00e+00 m 0 189 183 0 101 0.854 4.107 1 U 3.633e+05 0.00e+00 m 0 193 183 0 102 0.854 2.036 1 U 1.123e+06 0.00e+00 m 0 189 185 0 103 0.854 2.036 1 U 1.123e+06 0.00e+00 m 0 193 185 0 104 2.037 2.037 1 U 1.704e+06 0.00e+00 m 0 185 185 0 105 4.291 8.276 1 U 2.677e+06 0.00e+00 m 0 201 199 0 106 1.797 8.275 1 U 4.199e+05 0.00e+00 m 0 203 199 0 107 1.694 8.275 1 U 5.765e+05 0.00e+00 m 0 204 199 0 108 1.586 8.275 1 U 5.997e+05 0.00e+00 m 0 207 199 0 109 3.146 8.275 1 U 2.438e+05 0.00e+00 m 0 211 199 0 110 3.146 8.275 1 U 2.438e+05 0.00e+00 m 0 212 199 0 111 7.204 8.276 1 U 8.120e+04 0.00e+00 m 0 218 199 0 112 1.581 4.286 1 U 6.197e+04 0.00e+00 m 0 207 201 0 113 1.588 1.797 1 U 6.840e+05 0.00e+00 m 0 207 203 0 114 1.701 1.799 1 U 4.039e+05 0.00e+00 m 0 204 203 0 115 1.586 1.696 1 U 6.155e+05 0.00e+00 m 0 207 204 0 116 1.798 3.148 1 U 8.004e+05 0.00e+00 m 0 203 211 0 117 1.695 3.148 1 U 7.983e+05 0.00e+00 m 0 204 211 0 118 1.580 3.148 1 U 1.013e+06 0.00e+00 m 0 207 211 0 119 1.798 3.148 1 U 8.004e+05 0.00e+00 m 0 203 212 0 120 1.695 3.148 1 U 7.983e+05 0.00e+00 m 0 204 212 0 121 1.580 3.148 1 U 1.013e+06 0.00e+00 m 0 207 212 0 122 1.799 7.204 1 U 4.051e+05 0.00e+00 m 0 203 218 0 123 1.691 7.203 1 U 4.273e+05 0.00e+00 m 0 204 218 0 124 1.582 7.203 1 U 4.662e+05 0.00e+00 m 0 207 218 0 125 3.150 7.202 1 U 2.049e+06 0.00e+00 m 0 211 218 0 126 3.150 7.202 1 U 2.049e+06 0.00e+00 m 0 212 218 0 127 4.286 7.202 1 U 1.057e+05 0.00e+00 m 0 201 218 0 128 7.203 7.203 1 U 3.685e+06 0.00e+00 m 0 218 218 0 129 4.478 8.188 1 U 1.531e+06 0.00e+00 m 0 227 225 0 130 3.221 8.190 1 U 1.630e+06 0.00e+00 m 0 229 225 0 131 3.078 8.189 1 U 1.916e+06 0.00e+00 m 0 230 225 0 132 7.231 8.188 1 U 5.064e+04 0.00e+00 m 0 238 225 0 133 3.215 4.478 1 U 1.153e+05 0.00e+00 m 0 229 227 0 134 3.073 4.480 1 U 1.315e+05 0.00e+00 m 0 230 227 0 135 3.075 7.227 1 U 2.656e+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 . . . . . . 52413 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 . . 52413 2 stop_ save_