data_34416 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34416 _Entry.Title ; Winter flounder 1 in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-20 _Entry.Accession_date 2019-06-20 _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' 34416 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 M. Clarke M. . . . 34416 2 A. Mason A. J. . . 34416 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34416 'ANTIMICROBIAL PROTEIN' . 34416 'antimicrobial peptide' . 34416 'winter flounder' . 34416 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34416 spectral_peak_list 1 34416 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 129 34416 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 . 34416 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6S2D . 34416 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34416 _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 1 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. . . . 34416 1 2 A. Mason A. J. . . 34416 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34416 _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 . . . . . . 34416 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34416 _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 ; GKGRWLERIGKAGFIIIGGA LDHL ; _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 24 _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 2583.066 _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 . 34416 1 2 . LYS . 34416 1 3 . GLY . 34416 1 4 . ARG . 34416 1 5 . TRP . 34416 1 6 . LEU . 34416 1 7 . GLU . 34416 1 8 . ARG . 34416 1 9 . ILE . 34416 1 10 . GLY . 34416 1 11 . LYS . 34416 1 12 . ALA . 34416 1 13 . GLY . 34416 1 14 . PHE . 34416 1 15 . ILE . 34416 1 16 . ILE . 34416 1 17 . ILE . 34416 1 18 . GLY . 34416 1 19 . GLY . 34416 1 20 . ALA . 34416 1 21 . LEU . 34416 1 22 . ASP . 34416 1 23 . HIS . 34416 1 24 . LEU . 34416 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 34416 1 . LYS 2 2 34416 1 . GLY 3 3 34416 1 . ARG 4 4 34416 1 . TRP 5 5 34416 1 . LEU 6 6 34416 1 . GLU 7 7 34416 1 . ARG 8 8 34416 1 . ILE 9 9 34416 1 . GLY 10 10 34416 1 . LYS 11 11 34416 1 . ALA 12 12 34416 1 . GLY 13 13 34416 1 . PHE 14 14 34416 1 . ILE 15 15 34416 1 . ILE 16 16 34416 1 . ILE 17 17 34416 1 . GLY 18 18 34416 1 . GLY 19 19 34416 1 . ALA 20 20 34416 1 . LEU 21 21 34416 1 . ASP 22 22 34416 1 . HIS 23 23 34416 1 . LEU 24 24 34416 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 34416 _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 . . . . . . . . . . . . . 34416 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 34416 _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' . . . . . . . . . . . . . . . . 34416 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34416 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.5 mM NA Peptide, 50 mM U98%-D25 d25-SDS, 0.005 % w/v 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 . . . . 34416 1 2 d25-SDS U98%-D25 . . . . . . 50 . . mM . . . . 34416 1 3 TSP 'natural abundance' . . . . . . 0.005 . . '% w/v' . . . . 34416 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 34416 _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 34416 1 pressure 1 . atm 34416 1 temperature 298 . K 34416 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34416 _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' . . 34416 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34416 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34416 _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' . . 34416 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34416 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34416 _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' . . 34416 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34416 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34416 _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' . . 34416 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34416 4 . 'structure calculation' 34416 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 34416 _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 34416 _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 . . . 34416 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 34416 _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 . . . . . . . . . . . . . . . . 34416 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34416 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 34416 _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 . . . . . 34416 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 34416 _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' . . . 34416 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 . . 34416 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.931 . . . . . . . A 1 GLY HA2 . 34416 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.931 . . . . . . . A 1 GLY HA3 . 34416 1 3 . 1 . 1 2 2 LYS H H 1 8.443 . . . . . . . A 2 LYS H . 34416 1 4 . 1 . 1 2 2 LYS HA H 1 4.054 . . . . . . . A 2 LYS HA . 34416 1 5 . 1 . 1 2 2 LYS HB2 H 1 1.871 . . . . . . . A 2 LYS HB2 . 34416 1 6 . 1 . 1 2 2 LYS HB3 H 1 1.871 . . . . . . . A 2 LYS HB3 . 34416 1 7 . 1 . 1 2 2 LYS HD2 H 1 1.564 . . . . . . . A 2 LYS HD2 . 34416 1 8 . 1 . 1 2 2 LYS HD3 H 1 1.564 . . . . . . . A 2 LYS HD3 . 34416 1 9 . 1 . 1 2 2 LYS HE2 H 1 2.977 . . . . . . . A 2 LYS HE2 . 34416 1 10 . 1 . 1 2 2 LYS HE3 H 1 2.977 . . . . . . . A 2 LYS HE3 . 34416 1 11 . 1 . 1 3 3 GLY H H 1 8.466 . . . . . . . A 3 GLY H . 34416 1 12 . 1 . 1 3 3 GLY HA2 H 1 3.850 . . . . . . . A 3 GLY HA2 . 34416 1 13 . 1 . 1 3 3 GLY HA3 H 1 3.850 . . . . . . . A 3 GLY HA3 . 34416 1 14 . 1 . 1 4 4 ARG H H 1 7.974 . . . . . . . A 4 ARG H . 34416 1 15 . 1 . 1 4 4 ARG HA H 1 4.030 . . . . . . . A 4 ARG HA . 34416 1 16 . 1 . 1 4 4 ARG HB2 H 1 1.713 . . . . . . . A 4 ARG HB2 . 34416 1 17 . 1 . 1 4 4 ARG HB3 H 1 1.713 . . . . . . . A 4 ARG HB3 . 34416 1 18 . 1 . 1 4 4 ARG HG2 H 1 1.292 . . . . . . . A 4 ARG HG2 . 34416 1 19 . 1 . 1 4 4 ARG HG3 H 1 1.292 . . . . . . . A 4 ARG HG3 . 34416 1 20 . 1 . 1 4 4 ARG HD2 H 1 2.990 . . . . . . . A 4 ARG HD2 . 34416 1 21 . 1 . 1 4 4 ARG HD3 H 1 2.990 . . . . . . . A 4 ARG HD3 . 34416 1 22 . 1 . 1 5 5 TRP H H 1 8.125 . . . . . . . A 5 TRP H . 34416 1 23 . 1 . 1 5 5 TRP HA H 1 4.376 . . . . . . . A 5 TRP HA . 34416 1 24 . 1 . 1 5 5 TRP HB2 H 1 3.330 . . . . . . . A 5 TRP HB2 . 34416 1 25 . 1 . 1 5 5 TRP HB3 H 1 3.246 . . . . . . . A 5 TRP HB3 . 34416 1 26 . 1 . 1 6 6 LEU H H 1 8.356 . . . . . . . A 6 LEU H . 34416 1 27 . 1 . 1 6 6 LEU HA H 1 3.770 . . . . . . . A 6 LEU HA . 34416 1 28 . 1 . 1 6 6 LEU HB2 H 1 1.906 . . . . . . . A 6 LEU HB2 . 34416 1 29 . 1 . 1 6 6 LEU HB3 H 1 1.906 . . . . . . . A 6 LEU HB3 . 34416 1 30 . 1 . 1 6 6 LEU HD11 H 1 0.931 . . . . . . . A 6 LEU HD11 . 34416 1 31 . 1 . 1 6 6 LEU HD12 H 1 0.931 . . . . . . . A 6 LEU HD12 . 34416 1 32 . 1 . 1 6 6 LEU HD13 H 1 0.931 . . . . . . . A 6 LEU HD13 . 34416 1 33 . 1 . 1 6 6 LEU HD21 H 1 0.931 . . . . . . . A 6 LEU HD21 . 34416 1 34 . 1 . 1 6 6 LEU HD22 H 1 0.931 . . . . . . . A 6 LEU HD22 . 34416 1 35 . 1 . 1 6 6 LEU HD23 H 1 0.931 . . . . . . . A 6 LEU HD23 . 34416 1 36 . 1 . 1 7 7 GLU H H 1 7.896 . . . . . . . A 7 GLU H . 34416 1 37 . 1 . 1 7 7 GLU HA H 1 4.075 . . . . . . . A 7 GLU HA . 34416 1 38 . 1 . 1 7 7 GLU HB2 H 1 2.517 . . . . . . . A 7 GLU HB2 . 34416 1 39 . 1 . 1 7 7 GLU HB3 H 1 2.517 . . . . . . . A 7 GLU HB3 . 34416 1 40 . 1 . 1 7 7 GLU HG2 H 1 2.122 . . . . . . . A 7 GLU HG2 . 34416 1 41 . 1 . 1 7 7 GLU HG3 H 1 2.122 . . . . . . . A 7 GLU HG3 . 34416 1 42 . 1 . 1 8 8 ARG H H 1 7.776 . . . . . . . A 8 ARG H . 34416 1 43 . 1 . 1 8 8 ARG HB2 H 1 1.790 . . . . . . . A 8 ARG HB2 . 34416 1 44 . 1 . 1 8 8 ARG HB3 H 1 1.692 . . . . . . . A 8 ARG HB3 . 34416 1 45 . 1 . 1 8 8 ARG HD2 H 1 2.915 . . . . . . . A 8 ARG HD2 . 34416 1 46 . 1 . 1 8 8 ARG HD3 H 1 2.915 . . . . . . . A 8 ARG HD3 . 34416 1 47 . 1 . 1 9 9 ILE H H 1 7.898 . . . . . . . A 9 ILE H . 34416 1 48 . 1 . 1 9 9 ILE HA H 1 4.280 . . . . . . . A 9 ILE HA . 34416 1 49 . 1 . 1 9 9 ILE HB H 1 1.781 . . . . . . . A 9 ILE HB . 34416 1 50 . 1 . 1 9 9 ILE HG12 H 1 1.618 . . . . . . . A 9 ILE HG12 . 34416 1 51 . 1 . 1 9 9 ILE HG13 H 1 1.369 . . . . . . . A 9 ILE HG13 . 34416 1 52 . 1 . 1 9 9 ILE HD11 H 1 0.924 . . . . . . . A 9 ILE HD11 . 34416 1 53 . 1 . 1 9 9 ILE HD12 H 1 0.924 . . . . . . . A 9 ILE HD12 . 34416 1 54 . 1 . 1 9 9 ILE HD13 H 1 0.924 . . . . . . . A 9 ILE HD13 . 34416 1 55 . 1 . 1 10 10 GLY H H 1 8.471 . . . . . . . A 10 GLY H . 34416 1 56 . 1 . 1 10 10 GLY HA2 H 1 3.999 . . . . . . . A 10 GLY HA2 . 34416 1 57 . 1 . 1 10 10 GLY HA3 H 1 3.999 . . . . . . . A 10 GLY HA3 . 34416 1 58 . 1 . 1 11 11 LYS H H 1 8.607 . . . . . . . A 11 LYS H . 34416 1 59 . 1 . 1 11 11 LYS HA H 1 4.227 . . . . . . . A 11 LYS HA . 34416 1 60 . 1 . 1 11 11 LYS HB2 H 1 1.822 . . . . . . . A 11 LYS HB2 . 34416 1 61 . 1 . 1 11 11 LYS HB3 H 1 1.678 . . . . . . . A 11 LYS HB3 . 34416 1 62 . 1 . 1 11 11 LYS HG2 H 1 1.469 . . . . . . . A 11 LYS HG2 . 34416 1 63 . 1 . 1 11 11 LYS HG3 H 1 1.469 . . . . . . . A 11 LYS HG3 . 34416 1 64 . 1 . 1 11 11 LYS HE2 H 1 2.989 . . . . . . . A 11 LYS HE2 . 34416 1 65 . 1 . 1 11 11 LYS HE3 H 1 2.989 . . . . . . . A 11 LYS HE3 . 34416 1 66 . 1 . 1 12 12 ALA H H 1 8.375 . . . . . . . A 12 ALA H . 34416 1 67 . 1 . 1 12 12 ALA HA H 1 4.113 . . . . . . . A 12 ALA HA . 34416 1 68 . 1 . 1 12 12 ALA HB1 H 1 1.493 . . . . . . . A 12 ALA HB1 . 34416 1 69 . 1 . 1 12 12 ALA HB2 H 1 1.493 . . . . . . . A 12 ALA HB2 . 34416 1 70 . 1 . 1 12 12 ALA HB3 H 1 1.493 . . . . . . . A 12 ALA HB3 . 34416 1 71 . 1 . 1 13 13 GLY H H 1 8.287 . . . . . . . A 13 GLY H . 34416 1 72 . 1 . 1 13 13 GLY HA2 H 1 4.027 . . . . . . . A 13 GLY HA2 . 34416 1 73 . 1 . 1 13 13 GLY HA3 H 1 4.027 . . . . . . . A 13 GLY HA3 . 34416 1 74 . 1 . 1 14 14 PHE H H 1 8.024 . . . . . . . A 14 PHE H . 34416 1 75 . 1 . 1 14 14 PHE HA H 1 4.068 . . . . . . . A 14 PHE HA . 34416 1 76 . 1 . 1 14 14 PHE HB2 H 1 2.983 . . . . . . . A 14 PHE HB2 . 34416 1 77 . 1 . 1 14 14 PHE HB3 H 1 2.983 . . . . . . . A 14 PHE HB3 . 34416 1 78 . 1 . 1 15 15 ILE H H 1 7.958 . . . . . . . A 15 ILE H . 34416 1 79 . 1 . 1 15 15 ILE HA H 1 4.202 . . . . . . . A 15 ILE HA . 34416 1 80 . 1 . 1 15 15 ILE HB H 1 1.922 . . . . . . . A 15 ILE HB . 34416 1 81 . 1 . 1 16 16 ILE H H 1 8.036 . . . . . . . A 16 ILE H . 34416 1 82 . 1 . 1 16 16 ILE HA H 1 3.827 . . . . . . . A 16 ILE HA . 34416 1 83 . 1 . 1 16 16 ILE HB H 1 2.008 . . . . . . . A 16 ILE HB . 34416 1 84 . 1 . 1 16 16 ILE HD11 H 1 0.891 . . . . . . . A 16 ILE HD11 . 34416 1 85 . 1 . 1 16 16 ILE HD12 H 1 0.891 . . . . . . . A 16 ILE HD12 . 34416 1 86 . 1 . 1 16 16 ILE HD13 H 1 0.891 . . . . . . . A 16 ILE HD13 . 34416 1 87 . 1 . 1 17 17 ILE H H 1 7.664 . . . . . . . A 17 ILE H . 34416 1 88 . 1 . 1 17 17 ILE HA H 1 3.917 . . . . . . . A 17 ILE HA . 34416 1 89 . 1 . 1 17 17 ILE HB H 1 2.022 . . . . . . . A 17 ILE HB . 34416 1 90 . 1 . 1 17 17 ILE HD11 H 1 0.930 . . . . . . . A 17 ILE HD11 . 34416 1 91 . 1 . 1 17 17 ILE HD12 H 1 0.930 . . . . . . . A 17 ILE HD12 . 34416 1 92 . 1 . 1 17 17 ILE HD13 H 1 0.930 . . . . . . . A 17 ILE HD13 . 34416 1 93 . 1 . 1 18 18 GLY H H 1 8.539 . . . . . . . A 18 GLY H . 34416 1 94 . 1 . 1 18 18 GLY HA2 H 1 3.809 . . . . . . . A 18 GLY HA2 . 34416 1 95 . 1 . 1 18 18 GLY HA3 H 1 3.809 . . . . . . . A 18 GLY HA3 . 34416 1 96 . 1 . 1 19 19 GLY H H 1 8.288 . . . . . . . A 19 GLY H . 34416 1 97 . 1 . 1 19 19 GLY HA2 H 1 3.916 . . . . . . . A 19 GLY HA2 . 34416 1 98 . 1 . 1 19 19 GLY HA3 H 1 3.916 . . . . . . . A 19 GLY HA3 . 34416 1 99 . 1 . 1 20 20 ALA H H 1 8.081 . . . . . . . A 20 ALA H . 34416 1 100 . 1 . 1 20 20 ALA HA H 1 4.239 . . . . . . . A 20 ALA HA . 34416 1 101 . 1 . 1 20 20 ALA HB1 H 1 1.517 . . . . . . . A 20 ALA HB1 . 34416 1 102 . 1 . 1 20 20 ALA HB2 H 1 1.517 . . . . . . . A 20 ALA HB2 . 34416 1 103 . 1 . 1 20 20 ALA HB3 H 1 1.517 . . . . . . . A 20 ALA HB3 . 34416 1 104 . 1 . 1 21 21 LEU H H 1 8.055 . . . . . . . A 21 LEU H . 34416 1 105 . 1 . 1 21 21 LEU HA H 1 3.895 . . . . . . . A 21 LEU HA . 34416 1 106 . 1 . 1 21 21 LEU HD11 H 1 0.937 . . . . . . . A 21 LEU HD11 . 34416 1 107 . 1 . 1 21 21 LEU HD12 H 1 0.937 . . . . . . . A 21 LEU HD12 . 34416 1 108 . 1 . 1 21 21 LEU HD13 H 1 0.937 . . . . . . . A 21 LEU HD13 . 34416 1 109 . 1 . 1 21 21 LEU HD21 H 1 0.937 . . . . . . . A 21 LEU HD21 . 34416 1 110 . 1 . 1 21 21 LEU HD22 H 1 0.937 . . . . . . . A 21 LEU HD22 . 34416 1 111 . 1 . 1 21 21 LEU HD23 H 1 0.937 . . . . . . . A 21 LEU HD23 . 34416 1 112 . 1 . 1 22 22 ASP H H 1 8.011 . . . . . . . A 22 ASP H . 34416 1 113 . 1 . 1 22 22 ASP HA H 1 4.510 . . . . . . . A 22 ASP HA . 34416 1 114 . 1 . 1 22 22 ASP HB2 H 1 2.858 . . . . . . . A 22 ASP HB2 . 34416 1 115 . 1 . 1 22 22 ASP HB3 H 1 2.858 . . . . . . . A 22 ASP HB3 . 34416 1 116 . 1 . 1 23 23 HIS H H 1 7.981 . . . . . . . A 23 HIS H . 34416 1 117 . 1 . 1 23 23 HIS HA H 1 4.536 . . . . . . . A 23 HIS HA . 34416 1 118 . 1 . 1 23 23 HIS HB2 H 1 3.396 . . . . . . . A 23 HIS HB2 . 34416 1 119 . 1 . 1 23 23 HIS HB3 H 1 3.201 . . . . . . . A 23 HIS HB3 . 34416 1 120 . 1 . 1 24 24 LEU H H 1 7.773 . . . . . . . A 24 LEU H . 34416 1 121 . 1 . 1 24 24 LEU HA H 1 4.120 . . . . . . . A 24 LEU HA . 34416 1 122 . 1 . 1 24 24 LEU HB2 H 1 1.977 . . . . . . . A 24 LEU HB2 . 34416 1 123 . 1 . 1 24 24 LEU HB3 H 1 1.977 . . . . . . . A 24 LEU HB3 . 34416 1 124 . 1 . 1 24 24 LEU HD11 H 1 0.867 . . . . . . . A 24 LEU HD11 . 34416 1 125 . 1 . 1 24 24 LEU HD12 H 1 0.867 . . . . . . . A 24 LEU HD12 . 34416 1 126 . 1 . 1 24 24 LEU HD13 H 1 0.867 . . . . . . . A 24 LEU HD13 . 34416 1 127 . 1 . 1 24 24 LEU HD21 H 1 0.867 . . . . . . . A 24 LEU HD21 . 34416 1 128 . 1 . 1 24 24 LEU HD22 H 1 0.867 . . . . . . . A 24 LEU HD22 . 34416 1 129 . 1 . 1 24 24 LEU HD23 H 1 0.867 . . . . . . . A 24 LEU HD23 . 34416 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 34416 _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 * 1 644.950 1101.177 1.000 1.000 8.611 3.948 5168.188 2369.798 1.000 1.000 6.104 6.104 643 646 1099 1102 +1.184775e+10 +1.724243e+08 +0.000000e+00 0.00000 1 None 1 1 2 691.805 1095.596 1.000 1.000 8.134 4.005 4882.209 2403.861 1.000 1.000 6.104 6.104 690 693 1094 1097 +3.599715e+09 +1.724243e+08 +0.000000e+00 0.00000 1 None 2 2 3 696.452 1107.874 1.000 1.000 8.087 3.880 4853.848 2328.923 1.000 1.000 6.104 6.104 694 697 1106 1109 +1.055753e+10 +1.724243e+08 +0.000000e+00 0.00000 1 None 3 2 4 696.258 1117.361 1.000 1.000 8.089 3.784 4855.030 2271.017 1.000 1.000 6.104 6.104 694 697 1115 1118 +1.069424e+10 +1.724243e+08 +0.000000e+00 0.00000 1 None 3 2 5 707.681 1111.780 1.000 1.000 7.973 3.841 4785.308 2305.079 1.000 1.000 6.104 6.104 706 709 1110 1113 +4.421398e+09 +1.724243e+08 +0.000000e+00 0.00000 1 None 4 2 6 709.424 1117.361 1.000 1.000 7.955 3.784 4774.672 2271.017 1.000 1.000 6.104 6.104 707 710 1115 1118 +2.679814e+09 +1.724243e+08 +0.000000e+00 0.00000 1 None 4 2 7 727.236 1098.386 1.000 1.000 7.774 3.977 4665.954 2386.829 1.000 1.000 6.104 6.104 725 728 1096 1099 +9.471329e+08 +1.724240e+08 +0.000000e+00 0.00000 1 None 5 1 8 738.079 1096.154 1.000 1.000 7.664 3.999 4599.777 2400.454 1.000 1.000 6.104 6.104 736 739 1094 1097 +1.694748e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 6 2 9 717.168 1060.995 1.000 1.000 7.876 4.357 4727.403 2615.048 1.000 1.000 6.104 6.104 715 718 1059 1062 +1.806476e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 7 1 10 652.114 1076.063 1.000 1.000 8.538 4.204 5124.463 2523.080 1.000 1.000 6.104 6.104 650 653 1074 1077 +1.470767e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 8 1 11 676.510 1077.737 1.000 1.000 8.290 4.187 4975.566 2512.860 1.000 1.000 6.104 6.104 675 678 1076 1079 +1.041710e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 9 1 12 676.703 1122.384 1.000 1.000 8.288 3.733 4974.384 2240.361 1.000 1.000 6.104 6.104 675 678 1120 1123 +4.654811e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 10 1 14 675.929 1327.758 1.000 1.000 8.296 1.644 4979.111 986.859 1.000 1.000 6.104 6.104 674 677 1326 1329 +1.563446e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 12 4 15 669.346 1328.316 1.000 1.000 8.363 1.639 5019.290 983.452 1.000 1.000 6.104 6.104 667 670 1326 1329 +2.440972e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 13 1 16 692.386 1327.199 1.000 1.000 8.128 1.650 4878.665 990.265 1.000 1.000 6.104 6.104 690 693 1325 1328 +4.005401e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 14 3 17 695.096 1408.679 1.000 1.000 8.101 0.821 4862.120 492.951 1.000 1.000 6.104 6.104 693 696 1407 1410 +5.391644e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 14 3 18 675.348 1403.657 1.000 1.000 8.302 0.872 4982.656 523.608 1.000 1.000 6.104 6.104 673 676 1402 1405 +4.074783e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 15 1 19 675.154 1302.086 1.000 1.000 8.304 1.905 4983.838 1143.547 1.000 1.000 6.104 6.104 673 676 1300 1303 +2.063073e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 12 4 20 708.069 1344.500 1.000 1.000 7.969 1.474 4782.944 884.671 1.000 1.000 6.104 6.104 706 709 1343 1346 +4.139128e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 16 1 21 703.228 1346.174 1.000 1.000 8.018 1.457 4812.488 874.452 1.000 1.000 6.104 6.104 701 704 1344 1347 +4.200488e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 17 1 22 715.232 1331.106 1.000 1.000 7.896 1.610 4739.220 966.421 1.000 1.000 6.104 6.104 713 716 1329 1332 +8.692265e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 18 1 23 720.847 1346.174 1.000 1.000 7.839 1.457 4704.950 874.452 1.000 1.000 6.104 6.104 719 722 1344 1347 +7.877626e+08 +1.724240e+08 +0.000000e+00 0.00000 1 None 19 1 24 661.214 1404.773 1.000 1.000 8.445 0.861 5068.922 516.795 1.000 1.000 6.104 6.104 659 662 1403 1406 +7.153064e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 20 1 25 727.236 1285.343 1.000 1.000 7.774 2.076 4665.954 1245.734 1.000 1.000 6.104 6.104 725 728 1283 1286 +2.950391e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 21 1 26 727.624 1406.447 1.000 1.000 7.770 0.844 4663.590 506.576 1.000 1.000 6.104 6.104 726 729 1404 1407 +1.924256e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 22 1 27 727.236 1060.995 1.000 1.000 7.774 4.357 4665.954 2615.048 1.000 1.000 6.104 6.104 725 728 1059 1062 +1.508227e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 23 1 28 715.620 1160.891 1.000 1.000 7.892 3.341 4736.857 2005.329 1.000 1.000 6.104 6.104 714 717 1159 1162 +1.464309e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 24 2 29 716.588 1175.960 1.000 1.000 7.882 3.188 4730.948 1913.360 1.000 1.000 6.104 6.104 715 718 1174 1177 +1.607899e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 24 2 30 716.975 1098.944 1.000 1.000 7.878 3.971 4728.585 2383.423 1.000 1.000 6.104 6.104 715 718 1097 1100 +4.947214e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 25 1 31 721.762 730.131 1.000 1.000 7.830 7.722 4699.365 4634.480 1.000 1.000 6.104 6.104 720 723 728 731 +1.232149e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 26 1 32 652.057 697.000 1.000 1.000 8.539 8.058 5124.812 4836.697 1.000 1.000 6.104 6.104 650 653 695 698 +2.160405e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 27 3 33 652.531 673.394 1.000 1.000 8.534 8.299 5121.917 4980.777 1.000 1.000 6.104 6.104 651 654 671 674 +1.080451e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 27 3 34 649.449 658.899 1.000 1.000 8.565 8.446 5140.730 5069.248 1.000 1.000 6.104 6.104 647 650 657 660 +2.347450e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 28 1 35 657.747 705.697 1.000 1.000 8.481 7.970 5090.082 4783.615 1.000 1.000 6.104 6.104 656 659 704 707 +3.936156e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 29 1 36 674.818 697.828 1.000 1.000 8.307 8.050 4985.891 4831.642 1.000 1.000 6.104 6.104 673 676 696 699 +2.699571e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 30 1 37 667.705 700.313 1.000 1.000 8.379 8.025 5029.304 4816.476 1.000 1.000 6.104 6.104 666 669 698 701 +5.518037e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 31 1 38 673.632 707.768 1.000 1.000 8.319 7.949 4993.126 4770.977 1.000 1.000 6.104 6.104 672 675 706 709 +2.345564e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 32 1 39 678.374 735.929 1.000 1.000 8.271 7.663 4964.184 4599.091 1.000 1.000 6.104 6.104 676 679 734 737 +1.700350e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 33 1 40 690.466 707.354 1.000 1.000 8.148 7.953 4890.382 4773.504 1.000 1.000 6.104 6.104 688 691 705 708 +3.858852e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 34 2 41 688.095 714.808 1.000 1.000 8.172 7.877 4904.853 4728.005 1.000 1.000 6.104 6.104 686 689 713 716 +1.525910e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 34 2 42 692.837 717.293 1.000 1.000 8.124 7.852 4875.911 4712.839 1.000 1.000 6.104 6.104 691 694 715 718 +1.961388e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 35 1 43 649.923 675.050 1.000 1.000 8.560 8.282 5137.836 4970.667 1.000 1.000 6.104 6.104 648 651 673 676 +1.325840e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 27 3 44 676.207 1346.168 1.000 1.000 8.293 1.457 4977.415 874.490 1.000 1.000 6.104 6.104 674 677 1344 1347 +2.079252e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 12 4 45 653.967 1328.593 1.000 1.000 8.519 1.636 5113.152 981.757 1.000 1.000 6.104 6.104 652 655 1327 1330 +7.540852e+08 +1.724240e+08 +0.000000e+00 0.00000 1 None 36 1 46 1098.747 1297.475 1.000 1.000 3.996 1.952 2398.431 1171.690 1.000 1.000 6.104 6.104 1097 1100 1295 1298 +2.105128e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 37 2 47 1121.258 1328.283 1.000 1.000 3.767 1.639 2261.036 983.653 1.000 1.000 6.104 6.104 1119 1122 1326 1329 +3.518495e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 38 1 48 1110.299 1346.465 1.000 1.000 3.879 1.454 2327.925 872.680 1.000 1.000 6.104 6.104 1108 1111 1344 1347 +4.607814e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 39 1 49 1117.111 1345.455 1.000 1.000 3.809 1.464 2286.345 878.845 1.000 1.000 6.104 6.104 1115 1118 1343 1346 +4.421136e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 40 1 50 1115.630 1305.051 1.000 1.000 3.824 1.875 2295.384 1125.451 1.000 1.000 6.104 6.104 1114 1117 1303 1306 +2.711963e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 41 1 51 737.500 1074.500 1.000 1.000 7.670 4.220 4603.310 2532.620 1.000 1.000 6.104 6.104 736 739 1073 1076 +1.153696e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 42 1 52 737.750 1120.157 1.000 1.000 7.667 3.755 4601.784 2253.954 1.000 1.000 6.104 6.104 736 739 1118 1121 +1.176232e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 6 2 53 695.500 1402.657 1.000 1.000 8.097 0.883 4859.657 529.711 1.000 1.000 6.104 6.104 694 697 1401 1404 +8.064422e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 14 3 54 694.250 1089.909 1.000 1.000 8.109 4.063 4867.287 2438.571 1.000 1.000 6.104 6.104 692 695 1088 1091 +1.979053e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 2 2 55 674.250 1309.631 1.000 1.000 8.313 1.829 4989.357 1097.492 1.000 1.000 6.104 6.104 672 675 1308 1311 +1.087761e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 12 4 57 1096.998 1116.091 1.000 1.000 4.014 3.797 2409.108 2278.769 1.000 1.000 6.104 6.104 1094 1098 1114 1118 +6.241687e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 37 2 59 1299.372 1083.364 1.000 1.000 1.956 4.129 1173.918 2478.521 1.000 1.000 6.104 6.104 1297 1301 1081 1085 +1.516292e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 45 1 60 1069.191 1316.818 1.000 1.000 4.297 1.755 2578.829 1053.627 1.000 1.000 6.104 6.104 1067 1071 1314 1318 +1.672611e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 46 1 61 1098.285 1328.818 1.000 1.000 4.001 1.633 2401.251 980.385 1.000 1.000 6.104 6.104 1096 1100 1326 1330 +6.454411e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 47 1 62 1100.603 1345.727 1.000 1.000 3.977 1.461 2387.108 877.180 1.000 1.000 6.104 6.104 1098 1102 1343 1347 +4.160480e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 48 1 63 1108.327 1303.727 1.000 1.000 3.899 1.889 2339.962 1133.528 1.000 1.000 6.104 6.104 1106 1110 1301 1305 +3.058473e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 49 1 64 1207.454 1298.818 1.000 1.000 2.891 1.939 1734.939 1163.490 1.000 1.000 6.104 6.104 1205 1209 1296 1300 +4.728225e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 50 1 65 668.022 1118.313 1.000 1.000 8.376 3.774 5027.371 2265.206 1.000 1.000 6.104 6.104 666 670 1116 1120 +7.512447e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 51 1 66 677.499 1095.293 1.000 1.000 8.280 4.008 4969.529 2405.710 1.000 1.000 6.104 6.104 675 679 1093 1097 +6.450882e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 52 1 67 701.717 1324.960 1.000 1.000 8.034 1.673 4821.709 1003.936 1.000 1.000 6.104 6.104 699 703 1322 1326 +5.279097e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 53 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 . . . 4.746 . . 34416 1 2 . . H 1 HN . . 12500 Hz . . . 4.723 . . 34416 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 . . 34416 1 stop_ save_