data_34413 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34413 _Entry.Title ; Winter flounder 4 in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-13 _Entry.Accession_date 2019-06-13 _Entry.Last_release_date 2019-10-24 _Entry.Original_release_date 2019-10-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . _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' 34413 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 A. Mason A. J. . . 34413 2 M. Clarke M. . . . 34413 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34413 'ANTIMICROBIAL PROTEIN' . 34413 'antimicrobial peptide' . 34413 cationic . 34413 'winter flounder' . 34413 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34413 spectral_peak_list 1 34413 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 107 34413 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 . . 2020-07-10 . original BMRB . 34413 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RZC . 34413 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34413 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Winter flounder 4 in SDS micelles ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 M. Clarke M. . . . 34413 1 2 A. Mason A. J. . . 34413 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34413 _Assembly.ID 1 _Assembly.Name 'Pleurocidin-like prepropolypeptide' _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 . . . . . . 34413 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34413 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GWGSIFKHGRHAAKHIGHAA VNHYL ; _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 25 _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 2773.163 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34413 1 2 . TRP . 34413 1 3 . GLY . 34413 1 4 . SER . 34413 1 5 . ILE . 34413 1 6 . PHE . 34413 1 7 . LYS . 34413 1 8 . HIS . 34413 1 9 . GLY . 34413 1 10 . ARG . 34413 1 11 . HIS . 34413 1 12 . ALA . 34413 1 13 . ALA . 34413 1 14 . LYS . 34413 1 15 . HIS . 34413 1 16 . ILE . 34413 1 17 . GLY . 34413 1 18 . HIS . 34413 1 19 . ALA . 34413 1 20 . ALA . 34413 1 21 . VAL . 34413 1 22 . ASN . 34413 1 23 . HIS . 34413 1 24 . TYR . 34413 1 25 . LEU . 34413 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34413 1 . TRP 2 2 34413 1 . GLY 3 3 34413 1 . SER 4 4 34413 1 . ILE 5 5 34413 1 . PHE 6 6 34413 1 . LYS 7 7 34413 1 . HIS 8 8 34413 1 . GLY 9 9 34413 1 . ARG 10 10 34413 1 . HIS 11 11 34413 1 . ALA 12 12 34413 1 . ALA 13 13 34413 1 . LYS 14 14 34413 1 . HIS 15 15 34413 1 . ILE 16 16 34413 1 . GLY 17 17 34413 1 . HIS 18 18 34413 1 . ALA 19 19 34413 1 . ALA 20 20 34413 1 . VAL 21 21 34413 1 . ASN 22 22 34413 1 . HIS 23 23 34413 1 . TYR 24 24 34413 1 . LEU 25 25 34413 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 34413 _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 . 8265 organism . 'Pseudopleuronectes americanus' 'Winter flounder' . . Eukaryota Metazoa Pseudopleuronectes americanus . . . . . . . . . . . . . 34413 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 34413 _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' . . . . . . . . . . . . . . . . 34413 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34413 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.5 mM NA Peptide, 50 mM U-98%, D25-SDS SDS, 0.005 % w/w NA TSP, 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 Peptide 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34413 1 2 SDS 'U-98%, D25-SDS' . . . . . . 50 . . mM . . . . 34413 1 3 TSP 'natural abundance' . . . . . . 0.005 . . '% w/w' . . . . 34413 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 34413 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 34413 1 pressure 1 . atm 34413 1 temperature 298 . K 34413 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34413 _Software.ID 1 _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' . . 34413 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34413 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34413 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34413 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34413 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34413 _Software.ID 3 _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' . . 34413 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34413 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34413 _Software.ID 4 _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' . . 34413 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34413 4 . 'structure calculation' 34413 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 34413 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34413 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 34413 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 34413 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34413 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34413 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 34413 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34413 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 34413 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D TOCSY' . . . 34413 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 2 $software_2 . . 34413 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 4.098 . . . . . . . A 1 GLY HA2 . 34413 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.098 . . . . . . . A 1 GLY HA3 . 34413 1 3 . 1 . 1 2 2 TRP H H 1 7.535 . . . . . . . A 2 TRP H . 34413 1 4 . 1 . 1 2 2 TRP HA H 1 4.509 . . . . . . . A 2 TRP HA . 34413 1 5 . 1 . 1 2 2 TRP HB2 H 1 3.325 . . . . . . . A 2 TRP HB2 . 34413 1 6 . 1 . 1 2 2 TRP HB3 H 1 3.231 . . . . . . . A 2 TRP HB3 . 34413 1 7 . 1 . 1 3 3 GLY H H 1 8.410 . . . . . . . A 3 GLY H . 34413 1 8 . 1 . 1 3 3 GLY HA2 H 1 3.956 . . . . . . . A 3 GLY HA2 . 34413 1 9 . 1 . 1 3 3 GLY HA3 H 1 3.956 . . . . . . . A 3 GLY HA3 . 34413 1 10 . 1 . 1 4 4 SER H H 1 7.991 . . . . . . . A 4 SER H . 34413 1 11 . 1 . 1 4 4 SER HA H 1 4.334 . . . . . . . A 4 SER HA . 34413 1 12 . 1 . 1 4 4 SER HB2 H 1 3.929 . . . . . . . A 4 SER HB2 . 34413 1 13 . 1 . 1 4 4 SER HB3 H 1 3.929 . . . . . . . A 4 SER HB3 . 34413 1 14 . 1 . 1 5 5 ILE H H 1 7.810 . . . . . . . A 5 ILE H . 34413 1 15 . 1 . 1 5 5 ILE HA H 1 3.861 . . . . . . . A 5 ILE HA . 34413 1 16 . 1 . 1 5 5 ILE HG12 H 1 1.763 . . . . . . . A 5 ILE HG12 . 34413 1 17 . 1 . 1 5 5 ILE HD11 H 1 0.532 . . . . . . . A 5 ILE HD11 . 34413 1 18 . 1 . 1 5 5 ILE HD12 H 1 0.532 . . . . . . . A 5 ILE HD12 . 34413 1 19 . 1 . 1 5 5 ILE HD13 H 1 0.532 . . . . . . . A 5 ILE HD13 . 34413 1 20 . 1 . 1 6 6 PHE H H 1 8.215 . . . . . . . A 6 PHE H . 34413 1 21 . 1 . 1 6 6 PHE HB2 H 1 3.245 . . . . . . . A 6 PHE HB2 . 34413 1 22 . 1 . 1 6 6 PHE HB3 H 1 2.965 . . . . . . . A 6 PHE HB3 . 34413 1 23 . 1 . 1 7 7 LYS H H 1 8.265 . . . . . . . A 7 LYS H . 34413 1 24 . 1 . 1 7 7 LYS HA H 1 4.215 . . . . . . . A 7 LYS HA . 34413 1 25 . 1 . 1 7 7 LYS HB2 H 1 1.848 . . . . . . . A 7 LYS HB2 . 34413 1 26 . 1 . 1 7 7 LYS HB3 H 1 1.848 . . . . . . . A 7 LYS HB3 . 34413 1 27 . 1 . 1 8 8 HIS H H 1 8.472 . . . . . . . A 8 HIS H . 34413 1 28 . 1 . 1 8 8 HIS HA H 1 4.514 . . . . . . . A 8 HIS HA . 34413 1 29 . 1 . 1 8 8 HIS HB2 H 1 3.338 . . . . . . . A 8 HIS HB2 . 34413 1 30 . 1 . 1 8 8 HIS HB3 H 1 3.225 . . . . . . . A 8 HIS HB3 . 34413 1 31 . 1 . 1 9 9 GLY H H 1 8.404 . . . . . . . A 9 GLY H . 34413 1 32 . 1 . 1 9 9 GLY HA2 H 1 3.844 . . . . . . . A 9 GLY HA2 . 34413 1 33 . 1 . 1 9 9 GLY HA3 H 1 3.844 . . . . . . . A 9 GLY HA3 . 34413 1 34 . 1 . 1 10 10 ARG H H 1 8.220 . . . . . . . A 10 ARG H . 34413 1 35 . 1 . 1 10 10 ARG HA H 1 4.295 . . . . . . . A 10 ARG HA . 34413 1 36 . 1 . 1 10 10 ARG HD2 H 1 3.121 . . . . . . . A 10 ARG HD2 . 34413 1 37 . 1 . 1 10 10 ARG HD3 H 1 3.121 . . . . . . . A 10 ARG HD3 . 34413 1 38 . 1 . 1 11 11 HIS H H 1 8.406 . . . . . . . A 11 HIS H . 34413 1 39 . 1 . 1 11 11 HIS HA H 1 4.632 . . . . . . . A 11 HIS HA . 34413 1 40 . 1 . 1 11 11 HIS HB2 H 1 3.297 . . . . . . . A 11 HIS HB2 . 34413 1 41 . 1 . 1 11 11 HIS HB3 H 1 3.297 . . . . . . . A 11 HIS HB3 . 34413 1 42 . 1 . 1 12 12 ALA H H 1 8.317 . . . . . . . A 12 ALA H . 34413 1 43 . 1 . 1 12 12 ALA HA H 1 4.223 . . . . . . . A 12 ALA HA . 34413 1 44 . 1 . 1 12 12 ALA HB1 H 1 1.445 . . . . . . . A 12 ALA HB1 . 34413 1 45 . 1 . 1 12 12 ALA HB2 H 1 1.445 . . . . . . . A 12 ALA HB2 . 34413 1 46 . 1 . 1 12 12 ALA HB3 H 1 1.445 . . . . . . . A 12 ALA HB3 . 34413 1 47 . 1 . 1 13 13 ALA H H 1 8.515 . . . . . . . A 13 ALA H . 34413 1 48 . 1 . 1 13 13 ALA HA H 1 4.315 . . . . . . . A 13 ALA HA . 34413 1 49 . 1 . 1 13 13 ALA HB1 H 1 1.578 . . . . . . . A 13 ALA HB1 . 34413 1 50 . 1 . 1 13 13 ALA HB2 H 1 1.578 . . . . . . . A 13 ALA HB2 . 34413 1 51 . 1 . 1 13 13 ALA HB3 H 1 1.578 . . . . . . . A 13 ALA HB3 . 34413 1 52 . 1 . 1 14 14 LYS H H 1 8.054 . . . . . . . A 14 LYS H . 34413 1 53 . 1 . 1 14 14 LYS HA H 1 3.974 . . . . . . . A 14 LYS HA . 34413 1 54 . 1 . 1 14 14 LYS HB2 H 1 1.834 . . . . . . . A 14 LYS HB2 . 34413 1 55 . 1 . 1 14 14 LYS HB3 H 1 1.834 . . . . . . . A 14 LYS HB3 . 34413 1 56 . 1 . 1 15 15 HIS H H 1 8.182 . . . . . . . A 15 HIS H . 34413 1 57 . 1 . 1 15 15 HIS HA H 1 4.281 . . . . . . . A 15 HIS HA . 34413 1 58 . 1 . 1 15 15 HIS HB2 H 1 3.246 . . . . . . . A 15 HIS HB2 . 34413 1 59 . 1 . 1 15 15 HIS HB3 H 1 3.246 . . . . . . . A 15 HIS HB3 . 34413 1 60 . 1 . 1 16 16 ILE H H 1 8.507 . . . . . . . A 16 ILE H . 34413 1 61 . 1 . 1 16 16 ILE HA H 1 3.815 . . . . . . . A 16 ILE HA . 34413 1 62 . 1 . 1 16 16 ILE HB H 1 1.916 . . . . . . . A 16 ILE HB . 34413 1 63 . 1 . 1 16 16 ILE HG21 H 1 0.928 . . . . . . . A 16 ILE HG21 . 34413 1 64 . 1 . 1 16 16 ILE HG22 H 1 0.928 . . . . . . . A 16 ILE HG22 . 34413 1 65 . 1 . 1 16 16 ILE HG23 H 1 0.928 . . . . . . . A 16 ILE HG23 . 34413 1 66 . 1 . 1 17 17 GLY H H 1 8.341 . . . . . . . A 17 GLY H . 34413 1 67 . 1 . 1 17 17 GLY HA2 H 1 3.932 . . . . . . . A 17 GLY HA2 . 34413 1 68 . 1 . 1 17 17 GLY HA3 H 1 3.932 . . . . . . . A 17 GLY HA3 . 34413 1 69 . 1 . 1 18 18 HIS H H 1 7.996 . . . . . . . A 18 HIS H . 34413 1 70 . 1 . 1 18 18 HIS HA H 1 4.588 . . . . . . . A 18 HIS HA . 34413 1 71 . 1 . 1 18 18 HIS HB2 H 1 3.373 . . . . . . . A 18 HIS HB2 . 34413 1 72 . 1 . 1 18 18 HIS HB3 H 1 3.373 . . . . . . . A 18 HIS HB3 . 34413 1 73 . 1 . 1 19 19 ALA H H 1 8.110 . . . . . . . A 19 ALA H . 34413 1 74 . 1 . 1 19 19 ALA HA H 1 4.204 . . . . . . . A 19 ALA HA . 34413 1 75 . 1 . 1 19 19 ALA HB1 H 1 1.565 . . . . . . . A 19 ALA HB1 . 34413 1 76 . 1 . 1 19 19 ALA HB2 H 1 1.565 . . . . . . . A 19 ALA HB2 . 34413 1 77 . 1 . 1 19 19 ALA HB3 H 1 1.565 . . . . . . . A 19 ALA HB3 . 34413 1 78 . 1 . 1 20 20 ALA H H 1 8.444 . . . . . . . A 20 ALA H . 34413 1 79 . 1 . 1 20 20 ALA HA H 1 4.315 . . . . . . . A 20 ALA HA . 34413 1 80 . 1 . 1 20 20 ALA HB1 H 1 1.459 . . . . . . . A 20 ALA HB1 . 34413 1 81 . 1 . 1 20 20 ALA HB2 H 1 1.459 . . . . . . . A 20 ALA HB2 . 34413 1 82 . 1 . 1 20 20 ALA HB3 H 1 1.459 . . . . . . . A 20 ALA HB3 . 34413 1 83 . 1 . 1 21 21 VAL H H 1 8.208 . . . . . . . A 21 VAL H . 34413 1 84 . 1 . 1 21 21 VAL HA H 1 3.675 . . . . . . . A 21 VAL HA . 34413 1 85 . 1 . 1 21 21 VAL HB H 1 2.201 . . . . . . . A 21 VAL HB . 34413 1 86 . 1 . 1 21 21 VAL HG11 H 1 1.105 . . . . . . . A 21 VAL HG11 . 34413 1 87 . 1 . 1 21 21 VAL HG12 H 1 1.105 . . . . . . . A 21 VAL HG12 . 34413 1 88 . 1 . 1 21 21 VAL HG13 H 1 1.105 . . . . . . . A 21 VAL HG13 . 34413 1 89 . 1 . 1 21 21 VAL HG21 H 1 1.018 . . . . . . . A 21 VAL HG21 . 34413 1 90 . 1 . 1 21 21 VAL HG22 H 1 1.018 . . . . . . . A 21 VAL HG22 . 34413 1 91 . 1 . 1 21 21 VAL HG23 H 1 1.018 . . . . . . . A 21 VAL HG23 . 34413 1 92 . 1 . 1 22 22 ASN H H 1 8.256 . . . . . . . A 22 ASN H . 34413 1 93 . 1 . 1 22 22 ASN HA H 1 4.375 . . . . . . . A 22 ASN HA . 34413 1 94 . 1 . 1 22 22 ASN HB2 H 1 2.733 . . . . . . . A 22 ASN HB2 . 34413 1 95 . 1 . 1 22 22 ASN HB3 H 1 2.733 . . . . . . . A 22 ASN HB3 . 34413 1 96 . 1 . 1 23 23 HIS H H 1 8.289 . . . . . . . A 23 HIS H . 34413 1 97 . 1 . 1 23 23 HIS HA H 1 4.706 . . . . . . . A 23 HIS HA . 34413 1 98 . 1 . 1 23 23 HIS HB2 H 1 3.413 . . . . . . . A 23 HIS HB2 . 34413 1 99 . 1 . 1 23 23 HIS HB3 H 1 3.267 . . . . . . . A 23 HIS HB3 . 34413 1 100 . 1 . 1 24 24 TYR H H 1 7.667 . . . . . . . A 24 TYR H . 34413 1 101 . 1 . 1 24 24 TYR HB2 H 1 3.315 . . . . . . . A 24 TYR HB2 . 34413 1 102 . 1 . 1 24 24 TYR HB3 H 1 2.928 . . . . . . . A 24 TYR HB3 . 34413 1 103 . 1 . 1 25 25 LEU H H 1 7.942 . . . . . . . A 25 LEU H . 34413 1 104 . 1 . 1 25 25 LEU HA H 1 4.288 . . . . . . . A 25 LEU HA . 34413 1 105 . 1 . 1 25 25 LEU HB2 H 1 1.823 . . . . . . . A 25 LEU HB2 . 34413 1 106 . 1 . 1 25 25 LEU HB3 H 1 1.701 . . . . . . . A 25 LEU HB3 . 34413 1 107 . 1 . 1 25 25 LEU HG H 1 1.400 . . . . . . . A 25 LEU HG . 34413 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 34413 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 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 * 2 672.144 1313.264 1.000 1.000 8.399 1.884 5041.238 1130.540 1.000 1.000 6.104 6.104 670 673 1311 1314 -4.816482e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 2 1 3 687.735 1282.010 1.000 1.000 8.241 2.201 4946.078 1321.301 1.000 1.000 6.104 6.104 686 689 1280 1283 -7.318683e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 3 3 4 687.215 1228.989 1.000 1.000 8.246 2.741 4949.250 1644.912 1.000 1.000 6.104 6.104 685 688 1227 1230 -1.355567e+10 +2.381865e+08 +0.000000e+00 0.00000 1 None 3 3 5 690.334 1202.758 1.000 1.000 8.214 3.007 4930.218 1805.015 1.000 1.000 6.104 6.104 688 691 1201 1204 -5.293395e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 3 3 8 712.854 1165.922 1.000 1.000 7.985 3.382 4792.765 2029.840 1.000 1.000 6.104 6.104 711 714 1164 1167 -1.044572e+10 +2.381865e+08 +0.000000e+00 0.00000 1 None 6 1 9 717.704 1170.387 1.000 1.000 7.936 3.337 4763.159 2002.588 1.000 1.000 6.104 6.104 716 719 1168 1171 -4.394368e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 7 1 11 665.734 1124.622 1.000 1.000 8.464 3.802 5080.359 2281.917 1.000 1.000 6.104 6.104 664 667 1123 1126 -1.451161e+10 +2.381865e+08 +0.000000e+00 0.00000 1 None 9 2 13 662.789 1044.812 1.000 1.000 8.494 4.614 5098.334 2769.038 1.000 1.000 6.104 6.104 661 664 1043 1046 -3.449730e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 11 1 14 678.727 1037.557 1.000 1.000 8.332 4.687 5001.059 2813.322 1.000 1.000 6.104 6.104 677 680 1036 1039 -7.237484e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 12 2 17 685.310 1206.107 1.000 1.000 8.265 2.973 4960.881 1784.576 1.000 1.000 6.104 6.104 683 686 1204 1207 -3.966871e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 15 1 18 717.704 1208.897 1.000 1.000 7.936 2.945 4763.159 1767.544 1.000 1.000 6.104 6.104 716 719 1207 1210 -3.452872e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 16 1 19 700.554 1165.364 1.000 1.000 8.110 3.388 4867.835 2033.247 1.000 1.000 6.104 6.104 699 702 1163 1166 -8.571589e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 17 1 20 686.176 1138.575 1.000 1.000 8.257 3.660 4955.594 2196.756 1.000 1.000 6.104 6.104 684 687 1137 1140 -4.620546e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 18 1 21 678.900 1121.832 1.000 1.000 8.331 3.830 5000.002 2298.949 1.000 1.000 6.104 6.104 677 680 1120 1123 -8.636337e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 19 1 22 665.215 1109.553 1.000 1.000 8.470 3.955 5083.532 2373.891 1.000 1.000 6.104 6.104 663 666 1108 1111 -1.802914e+10 +2.381865e+08 +0.000000e+00 0.00000 1 None 9 2 23 700.901 1122.948 1.000 1.000 8.107 3.819 4865.721 2292.136 1.000 1.000 6.104 6.104 699 702 1121 1124 -5.504514e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 10 2 24 712.334 1121.274 1.000 1.000 7.991 3.836 4795.937 2302.356 1.000 1.000 6.104 6.104 710 713 1119 1122 -7.933518e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 20 1 25 730.524 1108.995 1.000 1.000 7.806 3.961 4684.916 2377.297 1.000 1.000 6.104 6.104 729 732 1107 1110 -3.606453e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 21 1 26 730.697 1071.044 1.000 1.000 7.804 4.347 4683.859 2608.935 1.000 1.000 6.104 6.104 729 732 1069 1072 -3.626095e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 22 1 28 717.878 1038.673 1.000 1.000 7.934 4.676 4762.102 2806.509 1.000 1.000 6.104 6.104 716 719 1037 1040 -7.854568e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 24 1 30 712.854 1054.858 1.000 1.000 7.985 4.511 4792.765 2707.722 1.000 1.000 6.104 6.104 711 714 1053 1056 -3.095187e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 26 1 31 679.247 1044.812 1.000 1.000 8.327 4.614 4997.888 2769.038 1.000 1.000 6.104 6.104 677 680 1043 1046 -4.232174e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 12 2 32 672.490 1054.300 1.000 1.000 8.396 4.517 5039.124 2711.128 1.000 1.000 6.104 6.104 670 673 1052 1055 -8.474296e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 27 1 33 661.230 1083.322 1.000 1.000 8.510 4.222 5107.850 2533.993 1.000 1.000 6.104 6.104 659 662 1081 1084 -5.545858e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 28 1 34 660.188 711.367 1.000 1.000 8.521 8.004 5114.215 4804.228 1.000 1.000 6.104 6.104 658 661 709 712 -1.601559e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 29 3 35 662.016 700.300 1.000 1.000 8.502 8.117 5103.057 4871.773 1.000 1.000 6.104 6.104 660 663 698 701 -7.251727e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 29 3 36 661.203 689.904 1.000 1.000 8.510 8.223 5108.016 4935.225 1.000 1.000 6.104 6.104 659 662 688 691 -6.515122e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 29 3 37 665.672 685.880 1.000 1.000 8.465 8.264 5080.741 4959.786 1.000 1.000 6.104 6.104 664 667 684 687 -4.670241e+08 +2.381870e+08 +0.000000e+00 0.02140 1 None 30 1 38 672.781 713.379 1.000 1.000 8.393 7.984 5037.349 4791.947 1.000 1.000 6.104 6.104 671 674 711 714 -5.365206e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 31 1 39 672.375 701.642 1.000 1.000 8.397 8.103 5039.828 4863.585 1.000 1.000 6.104 6.104 670 673 700 703 -5.360108e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 32 1 40 678.875 700.300 1.000 1.000 8.331 8.117 5000.155 4871.773 1.000 1.000 6.104 6.104 677 680 698 701 -5.055655e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 33 1 41 682.531 718.074 1.000 1.000 8.294 7.936 4977.839 4763.292 1.000 1.000 6.104 6.104 681 684 716 719 -3.627864e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 34 1 42 687.203 699.965 1.000 1.000 8.246 8.120 4949.325 4873.820 1.000 1.000 6.104 6.104 685 688 698 701 -2.357994e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 35 1 46 712.188 671.125 1.000 1.000 7.992 8.414 4796.832 5049.846 1.000 1.000 6.104 6.104 710 713 669 672 -9.263798e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 39 1 48 711.781 729.476 1.000 1.000 7.996 7.820 4799.312 4693.700 1.000 1.000 6.104 6.104 710 713 727 730 -6.022118e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 41 1 49 717.266 745.908 1.000 1.000 7.940 7.653 4765.838 4593.405 1.000 1.000 6.104 6.104 715 718 744 747 -2.041798e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 42 1 52 757.891 635.242 1.000 1.000 7.527 8.779 4517.882 5268.856 1.000 1.000 6.104 6.104 756 759 633 636 -8.672984e+08 +2.381870e+08 +0.000000e+00 0.00000 1 None 45 1 55 700.835 1407.289 1.000 1.000 8.107 0.927 4866.123 556.654 1.000 1.000 6.104 6.104 698 702 1405 1409 -2.676861e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 48 1 56 684.101 1392.307 1.000 1.000 8.278 1.080 4968.261 648.096 1.000 1.000 6.104 6.104 682 686 1390 1394 -2.959143e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 47 2 57 707.383 1353.954 1.000 1.000 8.041 1.470 4826.155 882.187 1.000 1.000 6.104 6.104 705 709 1351 1355 -1.350988e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 49 1 58 660.333 1354.553 1.000 1.000 8.519 1.464 5113.328 878.530 1.000 1.000 6.104 6.104 658 662 1352 1356 -4.443944e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 50 1 59 685.798 1341.369 1.000 1.000 8.260 1.598 4957.899 958.998 1.000 1.000 6.104 6.104 683 687 1339 1343 -1.042247e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 51 1 60 691.861 1342.568 1.000 1.000 8.199 1.586 4920.893 951.683 1.000 1.000 6.104 6.104 689 693 1340 1344 -9.845195e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 52 1 61 701.077 1309.008 1.000 1.000 8.105 1.927 4864.643 1156.513 1.000 1.000 6.104 6.104 699 703 1307 1311 -6.204182e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 53 1 62 711.749 1315.001 1.000 1.000 7.996 1.866 4799.511 1119.936 1.000 1.000 6.104 6.104 709 713 1313 1317 -6.347173e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 54 1 63 680.220 1317.398 1.000 1.000 8.317 1.842 4991.946 1105.305 1.000 1.000 6.104 6.104 678 682 1315 1319 -4.977271e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 55 1 64 685.798 1316.799 1.000 1.000 8.260 1.848 4957.899 1108.963 1.000 1.000 6.104 6.104 683 687 1314 1318 -1.321600e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 56 1 65 660.575 1319.196 1.000 1.000 8.517 1.823 5111.848 1094.332 1.000 1.000 6.104 6.104 658 662 1317 1321 -2.661883e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 57 1 66 662.758 1174.172 1.000 1.000 8.495 3.298 5098.525 1979.490 1.000 1.000 6.104 6.104 660 664 1172 1176 -3.483089e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 58 1 67 683.373 1118.439 1.000 1.000 8.285 3.865 4972.702 2319.654 1.000 1.000 6.104 6.104 681 685 1116 1120 -3.919871e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 59 1 68 712.234 1104.656 1.000 1.000 7.992 4.005 4796.550 2403.781 1.000 1.000 6.104 6.104 710 714 1102 1106 -9.863892e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 60 1 69 671.974 1083.082 1.000 1.000 8.401 4.224 5042.275 2535.457 1.000 1.000 6.104 6.104 669 673 1081 1085 -8.031300e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 61 2 70 671.732 1076.490 1.000 1.000 8.403 4.291 5043.755 2575.691 1.000 1.000 6.104 6.104 669 673 1074 1078 -2.309577e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 61 2 73 1076.181 1318.700 1.000 1.000 4.291 1.828 2575.190 1097.362 1.000 1.000 6.104 6.104 1074 1078 1316 1320 -5.227533e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 63 1 74 1084.381 1315.891 1.000 1.000 4.207 1.857 2525.143 1114.505 1.000 1.000 6.104 6.104 1082 1086 1313 1317 -1.104889e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 64 1 75 1124.415 1167.029 1.000 1.000 3.800 3.371 2280.795 2023.086 1.000 1.000 6.104 6.104 1122 1126 1165 1169 -3.194117e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 65 1 76 1209.548 1170.400 1.000 1.000 2.934 3.336 1761.187 2002.515 1.000 1.000 6.104 6.104 1207 1211 1168 1172 -1.164884e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 66 1 77 1178.678 1094.002 1.000 1.000 3.248 4.113 1949.600 2468.805 1.000 1.000 6.104 6.104 1176 1180 1092 1096 -4.741210e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 67 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 H-aliphatic . . 12500 Hz . . . 4.811 . . 34413 1 2 . . H 1 HN . . 12500 Hz . . . 4.815 . . 34413 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 3 $software_3 . . 34413 1 stop_ save_