data_34412 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34412 _Entry.Title ; Winter flounder 3 in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-12 _Entry.Accession_date 2019-06-12 _Entry.Last_release_date 2020-07-06 _Entry.Original_release_date 2020-07-06 _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 NMR' _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_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. . . 34412 2 M. Clarke M. . . . 34412 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34412 'ANTIMICROBIAL PROTEIN' . 34412 'antimicrobial peptide' . 34412 pleurocidin-like . 34412 'winter flounder' . 34412 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34412 spectral_peak_list 1 34412 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 104 34412 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 . 34412 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RZ1 'BMRB Entry Tracking System' 34412 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34412 _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 ; Structure of winter flounder AMP 3 ; _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 A. Mason A. J. . . 34412 1 2 M. Clarke M. . . . 34412 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34412 _Assembly.ID 1 _Assembly.Name 'Pleurocidin-like peptide WF3' _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 unit_1 1 $entity_1 A A yes . . . . . . 34412 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34412 _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 ; FLGALIKGAIHGGRFIHGMI QNHH ; _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 2631.112 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 34412 1 2 . LEU . 34412 1 3 . GLY . 34412 1 4 . ALA . 34412 1 5 . LEU . 34412 1 6 . ILE . 34412 1 7 . LYS . 34412 1 8 . GLY . 34412 1 9 . ALA . 34412 1 10 . ILE . 34412 1 11 . HIS . 34412 1 12 . GLY . 34412 1 13 . GLY . 34412 1 14 . ARG . 34412 1 15 . PHE . 34412 1 16 . ILE . 34412 1 17 . HIS . 34412 1 18 . GLY . 34412 1 19 . MET . 34412 1 20 . ILE . 34412 1 21 . GLN . 34412 1 22 . ASN . 34412 1 23 . HIS . 34412 1 24 . HIS . 34412 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PHE 1 1 34412 1 . LEU 2 2 34412 1 . GLY 3 3 34412 1 . ALA 4 4 34412 1 . LEU 5 5 34412 1 . ILE 6 6 34412 1 . LYS 7 7 34412 1 . GLY 8 8 34412 1 . ALA 9 9 34412 1 . ILE 10 10 34412 1 . HIS 11 11 34412 1 . GLY 12 12 34412 1 . GLY 13 13 34412 1 . ARG 14 14 34412 1 . PHE 15 15 34412 1 . ILE 16 16 34412 1 . HIS 17 17 34412 1 . GLY 18 18 34412 1 . MET 19 19 34412 1 . ILE 20 20 34412 1 . GLN 21 21 34412 1 . ASN 22 22 34412 1 . HIS 23 23 34412 1 . HIS 24 24 34412 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 34412 _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 . . . . . . . . . . . . . 34412 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 34412 _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' . . . . . . . . . . . . . . . . 34412 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34412 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.5 mM NA Peptide, 50 mM U-98% Dodecyl-d25 sulfate sodium salt, SDS-d25 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 . . . . 34412 1 2 SDS '[U-98% Dodecyl-d25 sulfate sodium salt, SDS-d25]' . . . . . . 50 . . mM . . . . 34412 1 3 TSP 'natural abundance' . . . . . . 0.005 . . '% w/w' . . . . 34412 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 34412 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '0.5 mM WF3' 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 'ionic strength' 0.5 . mM 34412 1 pH 7.0 . pH 34412 1 pressure 1 . atm 34412 1 temperature 298 . K 34412 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34412 _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' . . 34412 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34412 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34412 _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' . . 34412 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34412 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34412 _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' . . 34412 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34412 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34412 _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' . . 34412 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34412 4 . 'structure calculation' 34412 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 34412 _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 34412 _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 . . . 34412 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 34412 _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 . . . . . . . . . . . . . . . . 34412 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34412 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 34412 _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 . . . . . 34412 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 34412 _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' . . . 34412 1 2 '2D NOESY' . . . 34412 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 2 2 LEU H H 1 8.266 . . . . . . . A 2 LEU H . 34412 1 2 . 1 . 1 2 2 LEU HA H 1 4.038 . . . . . . . A 2 LEU HA . 34412 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.675 . . . . . . . A 2 LEU HB2 . 34412 1 4 . 1 . 1 2 2 LEU HB3 H 1 1.571 . . . . . . . A 2 LEU HB3 . 34412 1 5 . 1 . 1 2 2 LEU HG H 1 1.463 . . . . . . . A 2 LEU HG . 34412 1 6 . 1 . 1 3 3 GLY H H 1 8.479 . . . . . . . A 3 GLY H . 34412 1 7 . 1 . 1 3 3 GLY HA2 H 1 3.947 . . . . . . . A 3 GLY HA2 . 34412 1 8 . 1 . 1 3 3 GLY HA3 H 1 3.947 . . . . . . . A 3 GLY HA3 . 34412 1 9 . 1 . 1 4 4 ALA H H 1 8.027 . . . . . . . A 4 ALA H . 34412 1 10 . 1 . 1 4 4 ALA HA H 1 4.244 . . . . . . . A 4 ALA HA . 34412 1 11 . 1 . 1 4 4 ALA HB1 H 1 1.486 . . . . . . . A 4 ALA HB1 . 34412 1 12 . 1 . 1 4 4 ALA HB2 H 1 1.486 . . . . . . . A 4 ALA HB2 . 34412 1 13 . 1 . 1 4 4 ALA HB3 H 1 1.486 . . . . . . . A 4 ALA HB3 . 34412 1 14 . 1 . 1 5 5 LEU H H 1 7.813 . . . . . . . A 5 LEU H . 34412 1 15 . 1 . 1 5 5 LEU HA H 1 4.108 . . . . . . . A 5 LEU HA . 34412 1 16 . 1 . 1 5 5 LEU HB2 H 1 1.784 . . . . . . . A 5 LEU HB2 . 34412 1 17 . 1 . 1 5 5 LEU HB3 H 1 1.641 . . . . . . . A 5 LEU HB3 . 34412 1 18 . 1 . 1 6 6 ILE H H 1 7.712 . . . . . . . A 6 ILE H . 34412 1 19 . 1 . 1 6 6 ILE HA H 1 3.947 . . . . . . . A 6 ILE HA . 34412 1 20 . 1 . 1 6 6 ILE HG12 H 1 0.909 . . . . . . . A 6 ILE HG12 . 34412 1 21 . 1 . 1 7 7 LYS H H 1 7.438 . . . . . . . A 7 LYS H . 34412 1 22 . 1 . 1 7 7 LYS HA H 1 3.910 . . . . . . . A 7 LYS HA . 34412 1 23 . 1 . 1 7 7 LYS HB2 H 1 1.827 . . . . . . . A 7 LYS HB2 . 34412 1 24 . 1 . 1 7 7 LYS HB3 H 1 1.677 . . . . . . . A 7 LYS HB3 . 34412 1 25 . 1 . 1 7 7 LYS HG2 H 1 1.398 . . . . . . . A 7 LYS HG2 . 34412 1 26 . 1 . 1 7 7 LYS HG3 H 1 1.398 . . . . . . . A 7 LYS HG3 . 34412 1 27 . 1 . 1 7 7 LYS HD2 H 1 1.546 . . . . . . . A 7 LYS HD2 . 34412 1 28 . 1 . 1 7 7 LYS HD3 H 1 1.546 . . . . . . . A 7 LYS HD3 . 34412 1 29 . 1 . 1 7 7 LYS HE2 H 1 2.947 . . . . . . . A 7 LYS HE2 . 34412 1 30 . 1 . 1 7 7 LYS HE3 H 1 2.947 . . . . . . . A 7 LYS HE3 . 34412 1 31 . 1 . 1 8 8 GLY H H 1 8.268 . . . . . . . A 8 GLY H . 34412 1 32 . 1 . 1 8 8 GLY HA2 H 1 3.680 . . . . . . . A 8 GLY HA2 . 34412 1 33 . 1 . 1 8 8 GLY HA3 H 1 3.680 . . . . . . . A 8 GLY HA3 . 34412 1 34 . 1 . 1 9 9 ALA H H 1 7.781 . . . . . . . A 9 ALA H . 34412 1 35 . 1 . 1 9 9 ALA HA H 1 4.084 . . . . . . . A 9 ALA HA . 34412 1 36 . 1 . 1 9 9 ALA HB1 H 1 1.408 . . . . . . . A 9 ALA HB1 . 34412 1 37 . 1 . 1 9 9 ALA HB2 H 1 1.408 . . . . . . . A 9 ALA HB2 . 34412 1 38 . 1 . 1 9 9 ALA HB3 H 1 1.408 . . . . . . . A 9 ALA HB3 . 34412 1 39 . 1 . 1 10 10 ILE H H 1 7.869 . . . . . . . A 10 ILE H . 34412 1 40 . 1 . 1 10 10 ILE HA H 1 3.706 . . . . . . . A 10 ILE HA . 34412 1 41 . 1 . 1 10 10 ILE HB H 1 1.934 . . . . . . . A 10 ILE HB . 34412 1 42 . 1 . 1 10 10 ILE HG13 H 1 1.186 . . . . . . . A 10 ILE HG13 . 34412 1 43 . 1 . 1 10 10 ILE HG21 H 1 0.900 . . . . . . . A 10 ILE HG21 . 34412 1 44 . 1 . 1 10 10 ILE HG22 H 1 0.900 . . . . . . . A 10 ILE HG22 . 34412 1 45 . 1 . 1 10 10 ILE HG23 H 1 0.900 . . . . . . . A 10 ILE HG23 . 34412 1 46 . 1 . 1 10 10 ILE HD11 H 1 0.844 . . . . . . . A 10 ILE HD11 . 34412 1 47 . 1 . 1 10 10 ILE HD12 H 1 0.844 . . . . . . . A 10 ILE HD12 . 34412 1 48 . 1 . 1 10 10 ILE HD13 H 1 0.844 . . . . . . . A 10 ILE HD13 . 34412 1 49 . 1 . 1 11 11 HIS H H 1 8.259 . . . . . . . A 11 HIS H . 34412 1 50 . 1 . 1 11 11 HIS HA H 1 4.659 . . . . . . . A 11 HIS HA . 34412 1 51 . 1 . 1 11 11 HIS HB2 H 1 3.403 . . . . . . . A 11 HIS HB2 . 34412 1 52 . 1 . 1 11 11 HIS HB3 H 1 3.316 . . . . . . . A 11 HIS HB3 . 34412 1 53 . 1 . 1 12 12 GLY H H 1 8.304 . . . . . . . A 12 GLY H . 34412 1 54 . 1 . 1 12 12 GLY HA2 H 1 4.007 . . . . . . . A 12 GLY HA2 . 34412 1 55 . 1 . 1 12 12 GLY HA3 H 1 4.007 . . . . . . . A 12 GLY HA3 . 34412 1 56 . 1 . 1 13 13 GLY H H 1 8.185 . . . . . . . A 13 GLY H . 34412 1 57 . 1 . 1 13 13 GLY HA2 H 1 4.159 . . . . . . . A 13 GLY HA2 . 34412 1 58 . 1 . 1 13 13 GLY HA3 H 1 4.159 . . . . . . . A 13 GLY HA3 . 34412 1 59 . 1 . 1 14 14 ARG H H 1 7.738 . . . . . . . A 14 ARG H . 34412 1 60 . 1 . 1 14 14 ARG HA H 1 4.077 . . . . . . . A 14 ARG HA . 34412 1 61 . 1 . 1 14 14 ARG HD2 H 1 3.259 . . . . . . . A 14 ARG HD2 . 34412 1 62 . 1 . 1 14 14 ARG HD3 H 1 3.259 . . . . . . . A 14 ARG HD3 . 34412 1 63 . 1 . 1 15 15 PHE H H 1 8.584 . . . . . . . A 15 PHE H . 34412 1 64 . 1 . 1 15 15 PHE HA H 1 4.285 . . . . . . . A 15 PHE HA . 34412 1 65 . 1 . 1 16 16 ILE H H 1 8.096 . . . . . . . A 16 ILE H . 34412 1 66 . 1 . 1 16 16 ILE HA H 1 3.918 . . . . . . . A 16 ILE HA . 34412 1 67 . 1 . 1 16 16 ILE HB H 1 1.825 . . . . . . . A 16 ILE HB . 34412 1 68 . 1 . 1 17 17 HIS H H 1 8.328 . . . . . . . A 17 HIS H . 34412 1 69 . 1 . 1 17 17 HIS HA H 1 4.441 . . . . . . . A 17 HIS HA . 34412 1 70 . 1 . 1 17 17 HIS HB2 H 1 3.223 . . . . . . . A 17 HIS HB2 . 34412 1 71 . 1 . 1 17 17 HIS HB3 H 1 3.223 . . . . . . . A 17 HIS HB3 . 34412 1 72 . 1 . 1 18 18 GLY H H 1 8.144 . . . . . . . A 18 GLY H . 34412 1 73 . 1 . 1 18 18 GLY HA2 H 1 3.916 . . . . . . . A 18 GLY HA2 . 34412 1 74 . 1 . 1 18 18 GLY HA3 H 1 3.916 . . . . . . . A 18 GLY HA3 . 34412 1 75 . 1 . 1 19 19 MET H H 1 7.908 . . . . . . . A 19 MET H . 34412 1 76 . 1 . 1 19 19 MET HA H 1 4.273 . . . . . . . A 19 MET HA . 34412 1 77 . 1 . 1 19 19 MET HB2 H 1 2.136 . . . . . . . A 19 MET HB2 . 34412 1 78 . 1 . 1 19 19 MET HB3 H 1 2.014 . . . . . . . A 19 MET HB3 . 34412 1 79 . 1 . 1 19 19 MET HG2 H 1 2.437 . . . . . . . A 19 MET HG2 . 34412 1 80 . 1 . 1 19 19 MET HG3 H 1 2.437 . . . . . . . A 19 MET HG3 . 34412 1 81 . 1 . 1 20 20 ILE H H 1 8.132 . . . . . . . A 20 ILE H . 34412 1 82 . 1 . 1 20 20 ILE HA H 1 3.709 . . . . . . . A 20 ILE HA . 34412 1 83 . 1 . 1 20 20 ILE HG12 H 1 1.493 . . . . . . . A 20 ILE HG12 . 34412 1 84 . 1 . 1 20 20 ILE HD11 H 1 0.896 . . . . . . . A 20 ILE HD11 . 34412 1 85 . 1 . 1 20 20 ILE HD12 H 1 0.896 . . . . . . . A 20 ILE HD12 . 34412 1 86 . 1 . 1 20 20 ILE HD13 H 1 0.896 . . . . . . . A 20 ILE HD13 . 34412 1 87 . 1 . 1 21 21 GLN H H 1 8.139 . . . . . . . A 21 GLN H . 34412 1 88 . 1 . 1 21 21 GLN HA H 1 4.009 . . . . . . . A 21 GLN HA . 34412 1 89 . 1 . 1 21 21 GLN HB2 H 1 2.018 . . . . . . . A 21 GLN HB2 . 34412 1 90 . 1 . 1 21 21 GLN HB3 H 1 2.018 . . . . . . . A 21 GLN HB3 . 34412 1 91 . 1 . 1 21 21 GLN HG2 H 1 2.298 . . . . . . . A 21 GLN HG2 . 34412 1 92 . 1 . 1 21 21 GLN HG3 H 1 2.298 . . . . . . . A 21 GLN HG3 . 34412 1 93 . 1 . 1 22 22 ASN H H 1 8.064 . . . . . . . A 22 ASN H . 34412 1 94 . 1 . 1 22 22 ASN HA H 1 4.536 . . . . . . . A 22 ASN HA . 34412 1 95 . 1 . 1 22 22 ASN HB2 H 1 2.798 . . . . . . . A 22 ASN HB2 . 34412 1 96 . 1 . 1 22 22 ASN HB3 H 1 2.714 . . . . . . . A 22 ASN HB3 . 34412 1 97 . 1 . 1 23 23 HIS H H 1 7.915 . . . . . . . A 23 HIS H . 34412 1 98 . 1 . 1 23 23 HIS HA H 1 4.589 . . . . . . . A 23 HIS HA . 34412 1 99 . 1 . 1 23 23 HIS HB2 H 1 3.385 . . . . . . . A 23 HIS HB2 . 34412 1 100 . 1 . 1 23 23 HIS HB3 H 1 3.126 . . . . . . . A 23 HIS HB3 . 34412 1 101 . 1 . 1 24 24 HIS H H 1 8.157 . . . . . . . A 24 HIS H . 34412 1 102 . 1 . 1 24 24 HIS HA H 1 4.630 . . . . . . . A 24 HIS HA . 34412 1 103 . 1 . 1 24 24 HIS HB2 H 1 3.313 . . . . . . . A 24 HIS HB2 . 34412 1 104 . 1 . 1 24 24 HIS HB3 H 1 3.192 . . . . . . . A 24 HIS HB3 . 34412 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 34412 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _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 * 1 677.813 1134.081 1.000 1.000 8.338 3.702 5004.236 2221.786 1.000 1.000 6.104 6.104 676 679 1132 1135 -1.929678e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 1 1 2 699.987 1132.977 1.000 1.000 8.112 3.713 4868.897 2228.521 1.000 1.000 6.104 6.104 698 701 1131 1134 -2.230223e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 2 1 3 731.689 1135.736 1.000 1.000 7.790 3.685 4675.405 2211.683 1.000 1.000 6.104 6.104 730 733 1134 1137 -2.554975e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 3 1 4 719.909 1105.389 1.000 1.000 7.909 3.994 4747.304 2396.907 1.000 1.000 6.104 6.104 718 721 1103 1106 -1.300003e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 4 1 5 731.516 1105.941 1.000 1.000 7.791 3.988 4676.462 2393.540 1.000 1.000 6.104 6.104 730 733 1104 1107 -2.957458e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 5 1 6 724.240 1095.457 1.000 1.000 7.865 4.095 4720.870 2457.527 1.000 1.000 6.104 6.104 722 725 1093 1096 -2.070174e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 6 1 7 696.869 1100.975 1.000 1.000 8.144 4.038 4887.929 2423.850 1.000 1.000 6.104 6.104 695 698 1099 1102 -4.083871e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 7 1 8 703.971 1096.561 1.000 1.000 8.072 4.083 4844.578 2450.792 1.000 1.000 6.104 6.104 702 705 1095 1098 -1.107540e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 8 1 9 684.743 1109.803 1.000 1.000 8.267 3.949 4961.942 2369.966 1.000 1.000 6.104 6.104 683 686 1108 1111 -6.860019e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 9 1 10 678.160 1089.388 1.000 1.000 8.334 4.156 5002.121 2494.572 1.000 1.000 6.104 6.104 676 679 1087 1090 -1.576661e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 10 1 11 653.907 1087.732 1.000 1.000 8.581 4.173 5150.148 2504.675 1.000 1.000 6.104 6.104 652 655 1086 1089 -7.913028e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 11 1 12 653.734 1172.153 1.000 1.000 8.582 3.315 5151.206 1989.413 1.000 1.000 6.104 6.104 652 655 1170 1173 -3.550379e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 12 1 13 696.349 1076.697 1.000 1.000 8.149 4.285 4891.101 2572.029 1.000 1.000 6.104 6.104 694 697 1075 1078 -3.834526e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 13 1 14 704.318 1077.801 1.000 1.000 8.068 4.274 4842.464 2565.294 1.000 1.000 6.104 6.104 702 705 1076 1079 -1.971663e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 14 1 15 719.562 1259.332 1.000 1.000 7.913 2.428 4749.418 1457.313 1.000 1.000 6.104 6.104 718 721 1257 1260 -1.252365e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 15 1 16 735.154 1305.681 1.000 1.000 7.754 1.957 4654.258 1174.424 1.000 1.000 6.104 6.104 733 736 1304 1307 -6.785942e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 16 4 17 735.154 1332.717 1.000 1.000 7.754 1.682 4654.258 1009.406 1.000 1.000 6.104 6.104 733 736 1331 1334 -7.156374e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 16 4 18 703.971 1271.471 1.000 1.000 8.072 2.305 4844.578 1383.223 1.000 1.000 6.104 6.104 702 705 1269 1272 -1.087505e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 17 2 19 704.145 1300.715 1.000 1.000 8.070 2.007 4843.521 1204.734 1.000 1.000 6.104 6.104 702 705 1299 1302 -4.223030e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 17 2 20 684.743 1306.232 1.000 1.000 8.267 1.951 4961.942 1171.057 1.000 1.000 6.104 6.104 683 686 1304 1307 -3.139127e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 18 1 21 723.374 1333.269 1.000 1.000 7.874 1.676 4726.157 1006.038 1.000 1.000 6.104 6.104 721 724 1331 1334 -3.541141e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 19 1 22 677.467 1306.784 1.000 1.000 8.341 1.946 5006.351 1167.689 1.000 1.000 6.104 6.104 675 678 1305 1308 -2.017984e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 20 1 23 700.507 1110.907 1.000 1.000 8.107 3.937 4865.725 2363.230 1.000 1.000 6.104 6.104 699 702 1109 1112 -3.892331e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 21 1 24 704.838 1108.148 1.000 1.000 8.063 3.965 4839.292 2380.069 1.000 1.000 6.104 6.104 703 706 1106 1109 -3.146335e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 22 1 25 720.255 1134.081 1.000 1.000 7.906 3.702 4745.189 2221.786 1.000 1.000 6.104 6.104 718 721 1132 1135 -2.653827e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 23 1 26 734.980 1352.581 1.000 1.000 7.756 1.480 4655.315 888.168 1.000 1.000 6.104 6.104 733 736 1351 1354 -7.826076e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 16 4 27 724.067 1359.202 1.000 1.000 7.867 1.412 4721.928 847.755 1.000 1.000 6.104 6.104 722 725 1357 1360 -2.073529e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 24 1 28 718.003 1411.068 1.000 1.000 7.929 0.885 4758.934 531.189 1.000 1.000 6.104 6.104 716 719 1409 1412 -2.741095e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 25 1 29 732.209 1411.068 1.000 1.000 7.784 0.885 4672.233 531.189 1.000 1.000 6.104 6.104 730 733 1409 1412 -1.828346e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 26 1 30 684.396 1410.516 1.000 1.000 8.271 0.891 4964.057 534.557 1.000 1.000 6.104 6.104 682 685 1409 1412 -5.288266e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 27 1 31 678.506 1410.516 1.000 1.000 8.331 0.891 5000.007 534.557 1.000 1.000 6.104 6.104 677 680 1409 1412 -3.530778e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 28 1 32 681.451 1037.521 1.000 1.000 8.301 4.684 4982.032 2811.137 1.000 1.000 6.104 6.104 679 682 1036 1039 -8.420429e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 29 1 33 654.065 696.242 1.000 1.000 8.579 8.154 5149.182 4894.140 1.000 1.000 6.104 6.104 652 655 694 697 -3.064782e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 30 3 34 684.391 731.303 1.000 1.000 8.271 7.798 4964.086 4680.146 1.000 1.000 6.104 6.104 682 685 729 732 -2.696174e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 31 2 35 654.065 682.455 1.000 1.000 8.579 8.294 5149.182 4978.294 1.000 1.000 6.104 6.104 652 655 680 683 -1.421475e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 30 3 36 677.543 695.455 1.000 1.000 8.340 8.162 5005.882 4898.948 1.000 1.000 6.104 6.104 676 679 693 696 -3.541442e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 32 1 37 696.130 719.091 1.000 1.000 8.151 7.922 4892.437 4754.684 1.000 1.000 6.104 6.104 694 697 717 720 -8.081743e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 33 1 38 650.739 685.212 1.000 1.000 8.613 8.266 5169.483 4961.463 1.000 1.000 6.104 6.104 649 652 683 686 -1.212189e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 30 3 39 723.326 736.818 1.000 1.000 7.875 7.742 4726.447 4646.485 1.000 1.000 6.104 6.104 721 724 735 738 -2.203771e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 34 1 40 707.478 733.273 1.000 1.000 8.036 7.778 4823.175 4668.125 1.000 1.000 6.104 6.104 705 708 731 734 -1.427575e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 35 1 41 704.348 719.485 1.000 1.000 8.068 7.918 4842.281 4752.279 1.000 1.000 6.104 6.104 702 705 717 720 -4.012128e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 36 1 42 684.783 704.121 1.000 1.000 8.267 8.074 4961.698 4846.051 1.000 1.000 6.104 6.104 683 686 702 705 -1.602337e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 37 1 43 679.109 732.091 1.000 1.000 8.324 7.790 4996.329 4675.338 1.000 1.000 6.104 6.104 677 680 730 733 -1.816379e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 38 1 44 683.217 725.394 1.000 1.000 8.283 7.858 4971.251 4716.213 1.000 1.000 6.104 6.104 681 684 723 726 -1.001231e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 31 2 45 678.326 725.394 1.000 1.000 8.332 7.858 5001.105 4716.213 1.000 1.000 6.104 6.104 676 679 723 726 -8.972878e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 39 1 46 662.674 689.545 1.000 1.000 8.492 8.222 5096.639 4935.015 1.000 1.000 6.104 6.104 661 664 688 691 -1.080264e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 40 1 47 732.529 1333.534 1.000 1.000 7.781 1.673 4670.280 1004.420 1.000 1.000 6.104 6.104 731 734 1332 1335 -1.607566e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 16 4 48 695.385 1320.308 1.000 1.000 8.159 1.808 4896.985 1085.145 1.000 1.000 6.104 6.104 693 696 1318 1321 -3.306620e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 41 1 49 683.664 1318.721 1.000 1.000 8.278 1.824 4968.523 1094.832 1.000 1.000 6.104 6.104 682 685 1317 1320 -1.797220e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 42 1 50 703.639 1332.476 1.000 1.000 8.075 1.684 4846.606 1010.878 1.000 1.000 6.104 6.104 702 705 1330 1333 -9.529660e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 43 1 51 674.420 1175.351 1.000 1.000 8.372 3.282 5024.947 1969.893 1.000 1.000 6.104 6.104 672 675 1173 1176 -9.071216e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 44 1 52 1076.734 1410.293 1.000 1.000 4.281 0.893 2569.414 535.921 1.000 1.000 6.104 6.104 1075 1078 1408 1411 -1.080046e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 45 1 53 1222.828 1077.970 1.000 1.000 2.795 4.272 1677.729 2564.261 1.000 1.000 6.104 6.104 1221 1224 1076 1079 -8.080489e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 46 1 54 1230.531 1077.970 1.000 1.000 2.717 4.272 1630.713 2564.261 1.000 1.000 6.104 6.104 1229 1232 1076 1079 -9.120890e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 47 1 55 1107.812 1135.040 1.000 1.000 3.965 3.692 2379.729 2215.929 1.000 1.000 6.104 6.104 1106 1109 1133 1136 -7.082542e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 48 1 56 1089.750 1109.283 1.000 1.000 4.149 3.954 2489.973 2373.141 1.000 1.000 6.104 6.104 1088 1091 1107 1110 -2.661249e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 49 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 . . . 4.807 . . 34412 1 2 . . H 1 HN . . 12500 Hz . . . 4.811 . . 34412 1 stop_ save_