data_34274 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34274 _Entry.Title ; NMR structure of temporin B in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-12 _Entry.Accession_date 2018-05-12 _Entry.Last_release_date 2018-06-06 _Entry.Original_release_date 2018-06-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34274 stop_ 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 G. Manzo G. . . . 34274 2 J. Mason J. A. . . 34274 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34274 'ANTIMICROBIAL PROTEIN' . 34274 'temporin B' . 34274 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34274 spectral_peak_list 1 34274 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 91 34274 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-06-18 . original BMRB . 34274 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34272 'NMR structure of temporin B KKG6A' 34274 BMRB 34273 'NMR structure of temporin B L1FK' 34274 PDB 6GIL . 34274 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34274 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1101/312215 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Minor sequence modifications in temporin B cause drastic changes in antibacterial potency and selectivity by fundamentally altering membrane activity ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev bioRxiv _Citation.Journal_name_full . _Citation.Journal_volume 312215 _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2018 _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 G. Manzo G. . . . 34274 1 2 P. Ferguson P. M. . . 34274 1 3 V. Gustilo V. B. . . 34274 1 4 H. Ali H. . . . 34274 1 5 T. Bui T. T. . . 34274 1 6 A. Drake A. F. . . 34274 1 7 R. Atkinson R. A. . . 34274 1 8 G. Batoni G. . . . 34274 1 9 C. Lorenz C. D. . . 34274 1 10 D. Phoenix D. A. . . 34274 1 11 J. Mason J. A. . . 34274 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34274 _Assembly.ID 1 _Assembly.Name Temporin-B _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34274 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34274 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Temporin-B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LLPIVGNLLKSLL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1393.778 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Temporin B is an antimicrobial peptide derived from Rana temporaria' _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 . LEU . 34274 1 2 . LEU . 34274 1 3 . PRO . 34274 1 4 . ILE . 34274 1 5 . VAL . 34274 1 6 . GLY . 34274 1 7 . ASN . 34274 1 8 . LEU . 34274 1 9 . LEU . 34274 1 10 . LYS . 34274 1 11 . SER . 34274 1 12 . LEU . 34274 1 13 . LEU . 34274 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 . LEU 1 1 34274 1 . LEU 2 2 34274 1 . PRO 3 3 34274 1 . ILE 4 4 34274 1 . VAL 5 5 34274 1 . GLY 6 6 34274 1 . ASN 7 7 34274 1 . LEU 8 8 34274 1 . LEU 9 9 34274 1 . LYS 10 10 34274 1 . SER 11 11 34274 1 . LEU 12 12 34274 1 . LEU 13 13 34274 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34274 _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 . 8407 organism . 'Rana temporaria' 'European common frog' . . Eukaryota Metazoa Rana temporaria . . . . . . . . . . . . . 34274 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34274 _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' . . . . . . . . . . . . . . . . 34274 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34274 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 100 mM U-98% 2H deuterated sodium dodecyl sulphate, 2 mM temporin B, 0.05 % w/w 2H 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'deuterated sodium dodecyl sulphate' 'U-98% 2H' . . . . . . 100 . . mM . . . . 34274 1 2 'temporin B' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 34274 1 3 '3-(trimethylsilyl)propionic-2,2,3,3-d4 acid' 2H . . . . . . 0.05 . . '% w/w' . . . . 34274 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 34274 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.00 . pH 34274 1 pressure 1 . atm 34274 1 temperature 298 . K 34274 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34274 _Software.ID 1 _Software.Type . _Software.Name DYNAMO _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio and Kuszewski' . . 34274 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34274 1 'structure calculation' 34274 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34274 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34274 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34274 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34274 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34274 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34274 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34274 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34274 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 34274 4 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 34274 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34274 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 500 . . . 34274 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34274 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34274 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34274 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 34274 _Chem_shift_reference.ID 1 _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 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34274 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 34274 _Assigned_chem_shift_list.ID 1 _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 TOCSY' . . . 34274 1 2 '2D 1H-1H NOESY' . . . 34274 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 2 2 LEU H H 1 7.852 0.020 . . . . . . A 2 LEU H . 34274 1 2 . 1 1 2 2 LEU HA H 1 4.252 0.020 . . . . . . A 2 LEU HA . 34274 1 3 . 1 1 2 2 LEU HB2 H 1 1.764 0.020 . . . . . . A 2 LEU HB2 . 34274 1 4 . 1 1 2 2 LEU HB3 H 1 1.764 0.020 . . . . . . A 2 LEU HB3 . 34274 1 5 . 1 1 2 2 LEU HG H 1 1.601 0.020 . . . . . . A 2 LEU HG . 34274 1 6 . 1 1 2 2 LEU HD11 H 1 0.877 0.020 . . . . . . A 2 LEU HD11 . 34274 1 7 . 1 1 2 2 LEU HD12 H 1 0.877 0.020 . . . . . . A 2 LEU HD12 . 34274 1 8 . 1 1 2 2 LEU HD13 H 1 0.877 0.020 . . . . . . A 2 LEU HD13 . 34274 1 9 . 1 1 2 2 LEU HD21 H 1 0.877 0.020 . . . . . . A 2 LEU HD21 . 34274 1 10 . 1 1 2 2 LEU HD22 H 1 0.877 0.020 . . . . . . A 2 LEU HD22 . 34274 1 11 . 1 1 2 2 LEU HD23 H 1 0.877 0.020 . . . . . . A 2 LEU HD23 . 34274 1 12 . 1 1 3 3 PRO HA H 1 4.307 0.020 . . . . . . A 3 PRO HA . 34274 1 13 . 1 1 3 3 PRO HB2 H 1 2.294 0.020 . . . . . . A 3 PRO HB2 . 34274 1 14 . 1 1 3 3 PRO HB3 H 1 2.136 0.020 . . . . . . A 3 PRO HB3 . 34274 1 15 . 1 1 3 3 PRO HG2 H 1 2.029 0.020 . . . . . . A 3 PRO HG2 . 34274 1 16 . 1 1 3 3 PRO HG3 H 1 2.029 0.020 . . . . . . A 3 PRO HG3 . 34274 1 17 . 1 1 3 3 PRO HD2 H 1 3.783 0.020 . . . . . . A 3 PRO HD2 . 34274 1 18 . 1 1 3 3 PRO HD3 H 1 3.947 0.020 . . . . . . A 3 PRO HD3 . 34274 1 19 . 1 1 4 4 ILE H H 1 8.042 0.020 . . . . . . A 4 ILE H . 34274 1 20 . 1 1 4 4 ILE HA H 1 4.013 0.020 . . . . . . A 4 ILE HA . 34274 1 21 . 1 1 4 4 ILE HB H 1 2.088 0.020 . . . . . . A 4 ILE HB . 34274 1 22 . 1 1 4 4 ILE HG12 H 1 1.576 0.020 . . . . . . A 4 ILE HG12 . 34274 1 23 . 1 1 4 4 ILE HG13 H 1 1.576 0.020 . . . . . . A 4 ILE HG13 . 34274 1 24 . 1 1 4 4 ILE HG21 H 1 1.242 0.020 . . . . . . A 4 ILE HG21 . 34274 1 25 . 1 1 4 4 ILE HG22 H 1 1.242 0.020 . . . . . . A 4 ILE HG22 . 34274 1 26 . 1 1 4 4 ILE HG23 H 1 1.242 0.020 . . . . . . A 4 ILE HG23 . 34274 1 27 . 1 1 5 5 VAL H H 1 7.554 0.020 . . . . . . A 5 VAL H . 34274 1 28 . 1 1 5 5 VAL HA H 1 3.677 0.020 . . . . . . A 5 VAL HA . 34274 1 29 . 1 1 5 5 VAL HB H 1 2.170 0.020 . . . . . . A 5 VAL HB . 34274 1 30 . 1 1 5 5 VAL HG11 H 1 0.995 0.020 . . . . . . A 5 VAL HG11 . 34274 1 31 . 1 1 5 5 VAL HG12 H 1 0.995 0.020 . . . . . . A 5 VAL HG12 . 34274 1 32 . 1 1 5 5 VAL HG13 H 1 0.995 0.020 . . . . . . A 5 VAL HG13 . 34274 1 33 . 1 1 5 5 VAL HG21 H 1 0.995 0.020 . . . . . . A 5 VAL HG21 . 34274 1 34 . 1 1 5 5 VAL HG22 H 1 0.995 0.020 . . . . . . A 5 VAL HG22 . 34274 1 35 . 1 1 5 5 VAL HG23 H 1 0.995 0.020 . . . . . . A 5 VAL HG23 . 34274 1 36 . 1 1 6 6 GLY H H 1 8.175 0.020 . . . . . . A 6 GLY H . 34274 1 37 . 1 1 6 6 GLY HA2 H 1 3.921 0.020 . . . . . . A 6 GLY HA2 . 34274 1 38 . 1 1 6 6 GLY HA3 H 1 3.921 0.020 . . . . . . A 6 GLY HA3 . 34274 1 39 . 1 1 7 7 ASN H H 1 8.142 0.020 . . . . . . A 7 ASN H . 34274 1 40 . 1 1 7 7 ASN HA H 1 4.440 0.020 . . . . . . A 7 ASN HA . 34274 1 41 . 1 1 7 7 ASN HB2 H 1 2.843 0.020 . . . . . . A 7 ASN HB2 . 34274 1 42 . 1 1 7 7 ASN HB3 H 1 2.843 0.020 . . . . . . A 7 ASN HB3 . 34274 1 43 . 1 1 7 7 ASN HD21 H 1 7.588 0.020 . . . . . . A 7 ASN HD21 . 34274 1 44 . 1 1 7 7 ASN HD22 H 1 7.588 0.020 . . . . . . A 7 ASN HD22 . 34274 1 45 . 1 1 8 8 LEU H H 1 7.958 0.020 . . . . . . A 8 LEU H . 34274 1 46 . 1 1 8 8 LEU HA H 1 4.147 0.020 . . . . . . A 8 LEU HA . 34274 1 47 . 1 1 8 8 LEU HB2 H 1 1.876 0.020 . . . . . . A 8 LEU HB2 . 34274 1 48 . 1 1 8 8 LEU HB3 H 1 1.876 0.020 . . . . . . A 8 LEU HB3 . 34274 1 49 . 1 1 8 8 LEU HG H 1 1.740 0.020 . . . . . . A 8 LEU HG . 34274 1 50 . 1 1 8 8 LEU HD11 H 1 0.939 0.020 . . . . . . A 8 LEU HD11 . 34274 1 51 . 1 1 8 8 LEU HD12 H 1 0.939 0.020 . . . . . . A 8 LEU HD12 . 34274 1 52 . 1 1 8 8 LEU HD13 H 1 0.939 0.020 . . . . . . A 8 LEU HD13 . 34274 1 53 . 1 1 8 8 LEU HD21 H 1 0.939 0.020 . . . . . . A 8 LEU HD21 . 34274 1 54 . 1 1 8 8 LEU HD22 H 1 0.939 0.020 . . . . . . A 8 LEU HD22 . 34274 1 55 . 1 1 8 8 LEU HD23 H 1 0.939 0.020 . . . . . . A 8 LEU HD23 . 34274 1 56 . 1 1 9 9 LEU H H 1 8.370 0.020 . . . . . . A 9 LEU H . 34274 1 57 . 1 1 9 9 LEU HA H 1 4.568 0.020 . . . . . . A 9 LEU HA . 34274 1 58 . 1 1 9 9 LEU HB2 H 1 1.708 0.020 . . . . . . A 9 LEU HB2 . 34274 1 59 . 1 1 9 9 LEU HB3 H 1 1.815 0.020 . . . . . . A 9 LEU HB3 . 34274 1 60 . 1 1 10 10 LYS H H 1 8.293 0.020 . . . . . . A 10 LYS H . 34274 1 61 . 1 1 10 10 LYS HA H 1 3.998 0.020 . . . . . . A 10 LYS HA . 34274 1 62 . 1 1 10 10 LYS HB2 H 1 1.865 0.020 . . . . . . A 10 LYS HB2 . 34274 1 63 . 1 1 10 10 LYS HB3 H 1 1.865 0.020 . . . . . . A 10 LYS HB3 . 34274 1 64 . 1 1 10 10 LYS HG2 H 1 1.463 0.020 . . . . . . A 10 LYS HG2 . 34274 1 65 . 1 1 10 10 LYS HG3 H 1 1.463 0.020 . . . . . . A 10 LYS HG3 . 34274 1 66 . 1 1 10 10 LYS HD2 H 1 1.663 0.020 . . . . . . A 10 LYS HD2 . 34274 1 67 . 1 1 10 10 LYS HD3 H 1 1.663 0.020 . . . . . . A 10 LYS HD3 . 34274 1 68 . 1 1 10 10 LYS HE2 H 1 2.927 0.020 . . . . . . A 10 LYS HE2 . 34274 1 69 . 1 1 10 10 LYS HE3 H 1 2.927 0.020 . . . . . . A 10 LYS HE3 . 34274 1 70 . 1 1 10 10 LYS HZ1 H 1 7.425 0.020 . . . . . . A 10 LYS HZ1 . 34274 1 71 . 1 1 10 10 LYS HZ2 H 1 7.425 0.020 . . . . . . A 10 LYS HZ2 . 34274 1 72 . 1 1 10 10 LYS HZ3 H 1 7.425 0.020 . . . . . . A 10 LYS HZ3 . 34274 1 73 . 1 1 11 11 SER H H 1 7.815 0.020 . . . . . . A 11 SER H . 34274 1 74 . 1 1 11 11 SER HA H 1 4.243 0.020 . . . . . . A 11 SER HA . 34274 1 75 . 1 1 11 11 SER HB2 H 1 4.021 0.020 . . . . . . A 11 SER HB2 . 34274 1 76 . 1 1 11 11 SER HB3 H 1 4.021 0.020 . . . . . . A 11 SER HB3 . 34274 1 77 . 1 1 12 12 LEU H H 1 7.906 0.020 . . . . . . A 12 LEU H . 34274 1 78 . 1 1 12 12 LEU HA H 1 4.227 0.020 . . . . . . A 12 LEU HA . 34274 1 79 . 1 1 12 12 LEU HB2 H 1 1.817 0.020 . . . . . . A 12 LEU HB2 . 34274 1 80 . 1 1 12 12 LEU HB3 H 1 1.817 0.020 . . . . . . A 12 LEU HB3 . 34274 1 81 . 1 1 12 12 LEU HG H 1 1.577 0.020 . . . . . . A 12 LEU HG . 34274 1 82 . 1 1 12 12 LEU HD11 H 1 0.886 0.020 . . . . . . A 12 LEU HD11 . 34274 1 83 . 1 1 12 12 LEU HD12 H 1 0.886 0.020 . . . . . . A 12 LEU HD12 . 34274 1 84 . 1 1 12 12 LEU HD13 H 1 0.886 0.020 . . . . . . A 12 LEU HD13 . 34274 1 85 . 1 1 12 12 LEU HD21 H 1 0.886 0.020 . . . . . . A 12 LEU HD21 . 34274 1 86 . 1 1 12 12 LEU HD22 H 1 0.886 0.020 . . . . . . A 12 LEU HD22 . 34274 1 87 . 1 1 12 12 LEU HD23 H 1 0.886 0.020 . . . . . . A 12 LEU HD23 . 34274 1 88 . 1 1 13 13 LEU H H 1 7.685 0.020 . . . . . . A 13 LEU H . 34274 1 89 . 1 1 13 13 LEU HA H 1 4.327 0.020 . . . . . . A 13 LEU HA . 34274 1 90 . 1 1 13 13 LEU HB2 H 1 1.810 0.020 . . . . . . A 13 LEU HB2 . 34274 1 91 . 1 1 13 13 LEU HB3 H 1 1.810 0.020 . . . . . . A 13 LEU HB3 . 34274 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 34274 _Spectral_peak_list.ID 1 _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.Experiment_ID 2 _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 ; VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d NULLVALUE -666 NULLSTRING * 1 562.552 1047.732 0.245 19.418 8.391 4.595 4196.463 2298.181 2.896 12.826 11.331 50.183 562 564 1041 1054 +1.577792e+05 +8.328093e+03 +4.179522e+06 0.00000 1 None 1 1 2 591.016 1062.711 0.060 15.269 8.168 4.478 4085.096 2239.575 1.960 14.312 7.667 55.996 590 592 1056 1070 +1.586782e+05 +7.913449e+03 +3.515612e+06 0.00000 1 None 2 1 3 603.644 1079.457 0.525 24.199 8.069 4.347 4035.690 2174.057 3.085 11.065 12.071 43.290 604 604 1078 1080 +7.145366e+04 +8.117500e+03 +2.054745e+05 0.00030 2 None 3 1 4 628.734 1086.474 0.201 26.052 7.873 4.292 3937.524 2146.601 2.251 12.406 8.805 48.539 628 629 1083 1089 +8.535274e+04 +8.170136e+03 +9.724472e+05 0.00011 2 None 4 1 6 632.782 1091.445 0.122 26.770 7.841 4.253 3921.685 2127.154 2.138 14.999 8.364 58.684 632 633 1085 1097 +1.164914e+05 +8.083308e+03 +2.194372e+06 0.00000 1 None 6 1 7 621.713 1091.501 0.146 18.167 7.928 4.253 3964.994 2126.933 2.633 14.382 10.302 56.270 621 623 1084 1100 +1.654354e+05 +8.084566e+03 +5.009262e+06 0.00000 1 None 7 1 10 615.320 1100.937 0.157 15.393 7.978 4.179 3990.005 2090.015 2.284 12.783 8.935 50.015 615 616 1096 1106 +1.233292e+05 +8.243261e+03 +2.050129e+06 0.00000 1 None 10 1 11 562.410 1104.763 0.094 6.129 8.392 4.149 4197.019 2075.047 2.777 13.108 10.867 51.285 560 563 1096 1114 +3.505425e+05 +8.248281e+03 +1.244522e+07 0.00000 1 None 11 2 14 591.408 1113.317 0.172 22.635 8.165 4.082 4083.562 2041.578 2.294 14.694 8.974 57.492 591 592 1107 1119 +1.312720e+05 +8.420711e+03 +2.640502e+06 0.00000 1 None 14 1 15 559.026 1114.497 0.047 8.648 8.418 4.073 4210.257 2036.964 2.457 14.091 9.612 55.131 558 560 1106 1124 +3.197722e+05 +7.910936e+03 +9.718920e+06 0.00000 1 None 11 2 16 632.887 1118.860 0.044 15.252 7.840 4.039 3921.276 2019.893 2.097 19.042 8.204 74.503 632 634 1107 1130 +2.620039e+05 +7.933058e+03 +9.170348e+06 0.00000 1 None 15 1 17 603.972 1120.339 0.046 13.440 8.067 4.027 4034.406 2014.106 2.226 17.154 8.708 67.114 603 605 1110 1132 +2.677326e+05 +7.898801e+03 +9.362452e+06 0.00000 1 None 16 1 18 621.359 1120.160 0.175 28.198 7.931 4.029 3966.378 2014.808 2.330 16.857 9.118 65.953 621 622 1113 1128 +1.218424e+05 +8.253589e+03 +2.918389e+06 0.00000 1 None 17 1 20 666.700 1119.723 0.239 35.916 7.576 4.032 3788.982 2016.517 2.296 14.977 8.983 58.599 667 667 1118 1123 +7.872952e+04 +8.196873e+03 +4.392476e+05 0.00031 2 None 19 1 21 572.145 1120.365 0.072 14.894 8.316 4.027 4158.929 2014.006 2.339 14.081 9.153 55.093 571 573 1113 1129 +2.105943e+05 +7.989595e+03 +5.865774e+06 0.00000 1 None 20 1 23 653.691 1121.875 0.140 79.578 7.678 4.015 3839.878 2008.096 1.908 18.925 7.467 74.044 653 654 1117 1126 +9.557928e+04 +8.400066e+03 +1.485362e+06 0.00004 1 None 22 1 25 587.176 1129.688 0.063 15.394 8.198 3.954 4100.121 1977.528 2.048 15.462 8.014 60.496 587 588 1122 1139 +1.919911e+05 +8.019273e+03 +4.143992e+06 0.00000 1 None 24 1 26 562.090 1149.560 0.134 33.532 8.394 3.799 4198.271 1899.779 2.012 14.053 7.871 54.983 562 562 1147 1153 +7.884354e+04 +7.974979e+03 +5.156798e+05 0.00094 2 None 25 1 29 558.964 1163.053 0.066 8.545 8.419 3.693 4210.502 1846.986 2.576 14.166 10.080 55.424 558 560 1154 1172 +2.500048e+05 +7.886135e+03 +7.966186e+06 0.00000 1 None 28 1 30 572.056 1163.850 0.115 21.451 8.316 3.687 4159.276 1843.868 2.222 14.514 8.694 56.786 572 573 1159 1170 +1.078013e+05 +7.908702e+03 +1.801456e+06 0.00000 1 None 29 1 31 666.828 1163.273 0.100 24.593 7.575 3.691 3788.479 1846.125 2.170 13.948 8.489 54.571 666 667 1157 1170 +1.362251e+05 +8.030326e+03 +2.606874e+06 0.00000 1 None 30 1 32 614.979 1164.395 0.163 38.472 7.981 3.683 3991.342 1841.736 2.296 14.313 8.984 56.000 615 615 1162 1168 +8.085423e+04 +7.924672e+03 +5.350262e+05 0.00017 2 None 31 1 33 624.000 1216.563 0.103 74.380 7.910 3.274 3956.044 1637.626 1.670 19.414 6.533 75.956 624 624 1216 1217 -6.712967e+04 +7.940056e+03 -1.339419e+05 0.01814 2 None 32 1 35 682.987 1257.312 0.112 13.363 7.449 2.956 3725.260 1478.198 2.790 13.849 10.915 54.184 682 684 1250 1265 +1.721297e+05 +7.902075e+03 +5.253210e+06 0.00000 1 None 34 1 36 591.068 1267.301 0.042 14.272 8.168 2.877 4084.895 1439.114 2.153 18.251 8.425 71.407 590 592 1256 1280 +2.786352e+05 +7.904595e+03 +1.016650e+07 0.00000 1 None 35 2 37 614.846 1268.350 0.134 19.704 7.982 2.869 3991.862 1435.010 2.589 14.894 10.128 58.274 614 616 1261 1276 +1.404040e+05 +7.935907e+03 +4.247666e+06 0.00000 1 None 36 1 38 662.389 1268.140 0.087 18.437 7.610 2.871 3805.849 1435.833 2.059 17.142 8.057 67.068 662 663 1259 1278 +2.029498e+05 +8.512418e+03 +5.318182e+06 0.00000 1 None 37 1 41 559.048 1354.347 0.065 14.659 8.418 2.197 4210.172 1098.547 2.264 15.305 8.858 59.882 558 560 1346 1362 +1.968885e+05 +7.909001e+03 +5.661151e+06 0.00000 1 None 39 1 42 666.555 1355.815 0.231 13.375 7.577 2.185 3789.550 1092.804 3.259 15.256 12.752 59.691 665 668 1346 1367 +2.077680e+05 +8.151500e+03 +9.312732e+06 0.00000 1 None 40 1 45 603.925 1364.830 0.042 7.550 8.067 2.115 4034.588 1057.531 2.604 16.795 10.190 65.710 603 606 1354 1377 +4.122741e+05 +7.880262e+03 +1.776120e+07 0.00000 1 None 43 2 47 614.944 1389.858 0.043 7.858 7.981 1.919 3991.478 959.608 2.128 13.878 8.325 54.296 614 616 1382 1400 +2.684357e+05 +7.915299e+03 +7.216936e+06 0.00000 1 None 45 8 48 632.924 1390.197 0.107 15.309 7.840 1.916 3921.132 958.283 2.568 14.664 10.047 57.374 632 634 1382 1397 +1.574429e+05 +7.900669e+03 +4.692742e+06 0.00000 1 None 46 1 50 587.155 1391.107 0.020 4.270 8.198 1.909 4100.201 954.723 2.100 15.372 8.216 60.143 586 588 1380 1402 +6.108618e+05 +7.992910e+03 +1.781741e+07 0.00000 1 None 48 2 52 602.367 1390.564 0.124 20.724 8.079 1.913 4040.686 956.846 2.358 15.958 9.225 62.437 602 603 1383 1398 +1.797356e+05 +8.329847e+03 +4.262086e+06 0.00000 1 None 43 2 57 569.135 1393.453 0.098 21.186 8.339 1.891 4170.707 945.542 2.267 14.985 8.868 58.629 567 570 1387 1400 -1.440944e+05 +7.985591e+03 -5.064574e+06 0.00000 1 None 53 4 58 572.120 1392.984 0.024 4.437 8.316 1.894 4159.027 947.379 2.248 15.416 8.794 60.316 571 574 1382 1404 +5.746029e+05 +7.933599e+03 +2.091839e+07 0.00000 1 None 53 4 60 651.703 1395.718 0.153 138.270 7.693 1.873 3847.658 936.683 1.980 19.043 7.747 74.504 651 652 1389 1399 +9.391618e+04 +8.410330e+03 +1.576096e+06 0.00005 1 None 55 2 62 651.013 1398.071 0.315 22.591 7.699 1.854 3850.356 927.477 3.412 13.907 13.350 54.410 650 652 1394 1403 +9.135695e+04 +7.883650e+03 +2.189656e+06 0.00000 1 None 55 2 64 621.758 1398.794 0.034 5.250 7.928 1.849 3964.817 924.646 2.285 14.835 8.941 58.043 620 623 1388 1410 +4.930053e+05 +8.078629e+03 +1.621247e+07 0.00000 1 None 45 8 66 669.866 1402.941 0.519 24.275 7.551 1.816 3776.596 908.424 4.097 14.132 16.029 55.290 669 671 1398 1407 +8.783736e+04 +7.887566e+03 +2.204354e+06 0.00000 1 None 56 1 69 628.853 1406.793 0.052 13.961 7.872 1.786 3937.059 893.352 2.288 14.736 8.950 57.655 627 630 1397 1417 +2.801085e+05 +7.992949e+03 +1.037169e+07 0.00000 1 None 45 8 70 615.038 1411.755 0.044 15.143 7.980 1.747 3991.111 873.936 2.028 14.459 7.935 56.572 614 616 1402 1420 +2.378376e+05 +7.940660e+03 +6.261100e+06 0.00000 3 None 45 8 71 572.181 1412.561 0.075 35.100 8.315 1.741 4158.790 870.785 2.036 19.332 7.964 75.638 572 573 1399 1419 +1.605981e+05 +8.028401e+03 +6.340292e+06 0.00000 3 None 53 4 73 562.368 1414.208 0.110 13.707 8.392 1.728 4197.181 864.339 2.685 17.229 10.506 67.408 561 563 1402 1424 +2.624255e+05 +8.174103e+03 +1.055770e+07 0.00000 1 None 59 1 75 587.216 1426.916 0.088 39.110 8.198 1.629 4099.964 814.619 2.012 22.226 7.873 86.959 587 588 1417 1443 +1.416150e+05 +8.065310e+03 +5.217764e+06 0.00000 1 None 61 2 76 603.211 1427.712 0.149 105.788 8.073 1.623 4037.383 811.504 2.279 20.886 8.916 81.717 603 604 1418 1436 +1.081605e+05 +8.067755e+03 +2.970059e+06 0.00000 1 None 62 1 77 628.941 1428.865 0.079 17.058 7.871 1.614 3936.716 806.994 2.142 15.148 8.380 59.268 628 630 1418 1436 +1.467588e+05 +7.902894e+03 +4.481634e+06 0.00000 3 None 45 8 79 621.772 1432.279 0.095 27.444 7.927 1.587 3964.763 793.639 2.045 17.586 8.003 68.805 621 622 1424 1441 +1.387519e+05 +8.081296e+03 +3.273785e+06 0.00000 1 None 64 1 80 572.333 1437.453 0.154 32.553 8.314 1.546 4158.195 773.396 2.112 15.516 8.264 60.708 572 573 1432 1443 +1.096230e+05 +8.317026e+03 +2.017099e+06 0.00000 1 None 65 1 81 587.126 1442.808 0.091 52.645 8.198 1.504 4100.314 752.441 1.996 23.379 7.811 91.470 587 588 1426 1451 +1.173788e+05 +7.938576e+03 +4.920507e+06 0.00000 1 None 61 2 84 666.378 1500.120 0.132 14.354 7.578 1.056 3790.242 528.207 2.585 15.820 10.113 61.898 665 668 1491 1511 +2.057559e+05 +8.220085e+03 +9.478983e+06 0.00000 1 None 68 1 85 562.692 1506.011 0.143 20.150 8.390 1.010 4195.916 505.160 2.123 14.060 8.307 55.011 562 563 1501 1511 +1.141941e+05 +8.277145e+03 +1.914656e+06 0.00000 1 None 69 1 88 603.677 1513.711 0.102 11.319 8.069 0.950 4035.560 475.034 2.471 14.062 9.666 55.016 603 605 1505 1522 +2.210841e+05 +8.167773e+03 +6.468926e+06 0.00000 1 None 72 1 90 571.886 1518.683 0.085 55.231 8.318 0.911 4159.943 455.579 1.829 18.780 7.154 73.476 572 572 1511 1525 +1.049134e+05 +7.960033e+03 +1.355185e+06 0.00001 1 None 74 1 95 562.788 1128.786 0.132 26.587 8.389 3.961 4195.539 1981.057 2.222 15.372 8.694 60.143 561 563 1121 1135 +6.149605e+04 +1.443570e+04 +0.000000e+00 0.00000 1 None 78 1 96 590.389 1163.988 0.132 26.587 8.173 3.686 4087.551 1843.329 2.222 15.372 8.694 60.143 589 591 1156 1170 +6.010280e+04 +1.443570e+04 +0.000000e+00 0.00000 1 None 79 1 97 633.016 1151.926 0.132 26.587 7.839 3.780 3920.770 1890.521 2.222 15.372 8.694 60.143 632 634 1144 1158 +7.918521e+04 +1.443570e+04 +0.000000e+00 0.00000 1 None 80 1 40 562.095 585.923 0.088 3.573 8.394 8.208 4198.249 4105.015 2.127 6.656 8.323 26.043 562 563 583 589 +1.359190e+05 +8.055751e+03 +1.153386e+06 0.00000 3 None 10 85 50 571.907 594.508 0.035 4.144 8.318 8.141 4159.859 4071.425 1.914 8.995 7.489 35.194 571 573 589 599 +2.795512e+05 +8.095510e+03 +3.859385e+06 0.00000 3 None 10 85 54 558.769 596.696 0.198 11.617 8.420 8.124 4211.265 4062.863 2.684 10.447 10.501 40.872 558 559 592 601 +1.153643e+05 +8.019920e+03 +1.803230e+06 0.00000 1 None 25 1 62 587.042 610.192 0.039 3.831 8.199 8.018 4100.645 4010.060 1.556 7.302 6.090 28.571 587 587 608 614 +1.606016e+05 +8.162779e+03 +8.962365e+05 0.00000 3 None 28 1 65 753.250 613.063 0.145 37.204 6.899 7.996 3450.356 3998.826 1.782 15.156 6.970 59.299 753 753 611 614 -7.199700e+04 +8.274101e+03 -2.722821e+05 0.00278 2 None 30 1 66 571.951 613.926 0.047 6.834 8.317 7.989 4159.690 3995.452 2.269 13.264 8.876 51.896 571 573 607 623 +2.766129e+05 +7.925106e+03 +7.513032e+06 0.00000 1 None 31 1 69 591.074 615.198 0.026 3.062 8.168 7.979 4084.869 3990.473 1.841 9.513 7.201 37.220 590 592 610 622 +3.361322e+05 +8.003375e+03 +4.676969e+06 0.00000 3 None 10 85 81 603.698 627.654 0.121 4.486 8.069 7.881 4035.476 3941.740 2.162 6.857 8.458 26.827 603 604 625 631 +1.419372e+05 +8.392525e+03 +1.378313e+06 0.00000 3 None 10 85 86 586.980 630.221 0.044 17.046 8.200 7.861 4100.886 3931.697 1.884 17.283 7.370 67.619 586 588 623 642 +1.990040e+05 +7.915695e+03 +5.656340e+06 0.00000 1 None 37 2 128 558.860 666.767 0.093 13.851 8.420 7.575 4210.906 3788.712 2.573 15.284 10.066 59.800 558 560 659 677 +1.940729e+05 +7.920257e+03 +6.472946e+06 0.00000 1 None 53 1 132 603.954 668.002 0.084 84.800 8.067 7.566 4034.478 3783.880 2.365 26.085 9.254 102.058 603 605 658 678 +1.669471e+05 +7.909040e+03 +6.667312e+06 0.00000 1 None 55 1 ; 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 HN . 'not observed' 8012.821 Hz . . . 4.773 . . 34274 1 2 . . H 1 HN . 'not observed' 8012.821 Hz . . . 4.773 . . 34274 1 stop_ save_