data_34411 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34411 _Entry.Title ; Winter flounder 1a in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-11 _Entry.Accession_date 2019-06-11 _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' 34411 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. . . 34411 2 M. Clarke M. . . . 34411 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34411 'ANTIMICROBIAL PROTEIN' . 34411 'antimicrobial peptide' . 34411 cationic . 34411 'winter flounder' . 34411 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34411 spectral_peak_list 1 34411 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 87 34411 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 . 34411 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RYQ . 34411 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34411 _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 1a 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. . . . 34411 1 2 A. Mason A. J. . . 34411 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34411 _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 . . . . . . 34411 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34411 _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 ; WLRRIGKGVKIIGGAALDHL ; _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 20 _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 2178.647 _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 . TRP . 34411 1 2 . LEU . 34411 1 3 . ARG . 34411 1 4 . ARG . 34411 1 5 . ILE . 34411 1 6 . GLY . 34411 1 7 . LYS . 34411 1 8 . GLY . 34411 1 9 . VAL . 34411 1 10 . LYS . 34411 1 11 . ILE . 34411 1 12 . ILE . 34411 1 13 . GLY . 34411 1 14 . GLY . 34411 1 15 . ALA . 34411 1 16 . ALA . 34411 1 17 . LEU . 34411 1 18 . ASP . 34411 1 19 . HIS . 34411 1 20 . LEU . 34411 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 . TRP 1 1 34411 1 . LEU 2 2 34411 1 . ARG 3 3 34411 1 . ARG 4 4 34411 1 . ILE 5 5 34411 1 . GLY 6 6 34411 1 . LYS 7 7 34411 1 . GLY 8 8 34411 1 . VAL 9 9 34411 1 . LYS 10 10 34411 1 . ILE 11 11 34411 1 . ILE 12 12 34411 1 . GLY 13 13 34411 1 . GLY 14 14 34411 1 . ALA 15 15 34411 1 . ALA 16 16 34411 1 . LEU 17 17 34411 1 . ASP 18 18 34411 1 . HIS 19 19 34411 1 . LEU 20 20 34411 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 34411 _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 . . . . . . . . . . . . . 34411 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 34411 _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' . . . . . . . . . . . . . . . . 34411 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34411 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.5 mM NA Peptide, 50 mM U-98% 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 . . . . 34411 1 2 SDS 'U-98% SDS D-25' . . . . . . 50 . . mM . . . . 34411 1 3 TSP 'natural abundance' . . . . . . 0.005 . . '% w/w' . . . . 34411 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 34411 _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 34411 1 pressure 1 . atm 34411 1 temperature 298 . K 34411 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34411 _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' . . 34411 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34411 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34411 _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' . . 34411 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34411 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34411 _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' . . 34411 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34411 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34411 _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' . . 34411 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34411 4 . 'structure calculation' 34411 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 34411 _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 700 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 34411 _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 . 700 . . . 34411 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 34411 _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 . . . . . . . . . . . . . . . . 34411 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34411 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 34411 _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 . . . . . 34411 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 34411 _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' . . . 34411 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 . . 34411 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 TRP HA H 1 4.390 . . . . . . . A 1 TRP HA . 34411 1 2 . 1 . 1 1 1 TRP HB2 H 1 3.483 . . . . . . . A 1 TRP HB2 . 34411 1 3 . 1 . 1 1 1 TRP HB3 H 1 3.350 . . . . . . . A 1 TRP HB3 . 34411 1 4 . 1 . 1 2 2 LEU H H 1 8.269 . . . . . . . A 2 LEU H . 34411 1 5 . 1 . 1 2 2 LEU HA H 1 4.172 . . . . . . . A 2 LEU HA . 34411 1 6 . 1 . 1 2 2 LEU HB2 H 1 1.653 . . . . . . . A 2 LEU HB2 . 34411 1 7 . 1 . 1 2 2 LEU HB3 H 1 1.501 . . . . . . . A 2 LEU HB3 . 34411 1 8 . 1 . 1 2 2 LEU HG H 1 1.394 . . . . . . . A 2 LEU HG . 34411 1 9 . 1 . 1 2 2 LEU HD11 H 1 0.847 . . . . . . . A 2 LEU HD11 . 34411 1 10 . 1 . 1 2 2 LEU HD12 H 1 0.847 . . . . . . . A 2 LEU HD12 . 34411 1 11 . 1 . 1 2 2 LEU HD13 H 1 0.847 . . . . . . . A 2 LEU HD13 . 34411 1 12 . 1 . 1 2 2 LEU HD21 H 1 0.847 . . . . . . . A 2 LEU HD21 . 34411 1 13 . 1 . 1 2 2 LEU HD22 H 1 0.847 . . . . . . . A 2 LEU HD22 . 34411 1 14 . 1 . 1 2 2 LEU HD23 H 1 0.847 . . . . . . . A 2 LEU HD23 . 34411 1 15 . 1 . 1 3 3 ARG H H 1 7.966 . . . . . . . A 3 ARG H . 34411 1 16 . 1 . 1 3 3 ARG HA H 1 4.134 . . . . . . . A 3 ARG HA . 34411 1 17 . 1 . 1 3 3 ARG HB2 H 1 1.883 . . . . . . . A 3 ARG HB2 . 34411 1 18 . 1 . 1 3 3 ARG HB3 H 1 1.809 . . . . . . . A 3 ARG HB3 . 34411 1 19 . 1 . 1 4 4 ARG H H 1 8.074 . . . . . . . A 4 ARG H . 34411 1 20 . 1 . 1 4 4 ARG HA H 1 4.258 . . . . . . . A 4 ARG HA . 34411 1 21 . 1 . 1 4 4 ARG HB2 H 1 1.879 . . . . . . . A 4 ARG HB2 . 34411 1 22 . 1 . 1 4 4 ARG HB3 H 1 1.879 . . . . . . . A 4 ARG HB3 . 34411 1 23 . 1 . 1 5 5 ILE H H 1 8.307 . . . . . . . A 5 ILE H . 34411 1 24 . 1 . 1 5 5 ILE HA H 1 4.027 . . . . . . . A 5 ILE HA . 34411 1 25 . 1 . 1 5 5 ILE HB H 1 1.815 . . . . . . . A 5 ILE HB . 34411 1 26 . 1 . 1 6 6 GLY H H 1 8.304 . . . . . . . A 6 GLY H . 34411 1 27 . 1 . 1 6 6 GLY HA2 H 1 3.934 . . . . . . . A 6 GLY HA2 . 34411 1 28 . 1 . 1 6 6 GLY HA3 H 1 3.934 . . . . . . . A 6 GLY HA3 . 34411 1 29 . 1 . 1 7 7 LYS H H 1 7.957 . . . . . . . A 7 LYS H . 34411 1 30 . 1 . 1 7 7 LYS HA H 1 4.013 . . . . . . . A 7 LYS HA . 34411 1 31 . 1 . 1 8 8 GLY H H 1 8.210 . . . . . . . A 8 GLY H . 34411 1 32 . 1 . 1 8 8 GLY HA2 H 1 3.934 . . . . . . . A 8 GLY HA2 . 34411 1 33 . 1 . 1 8 8 GLY HA3 H 1 3.934 . . . . . . . A 8 GLY HA3 . 34411 1 34 . 1 . 1 9 9 VAL H H 1 8.287 . . . . . . . A 9 VAL H . 34411 1 35 . 1 . 1 9 9 VAL HA H 1 3.675 . . . . . . . A 9 VAL HA . 34411 1 36 . 1 . 1 10 10 LYS H H 1 7.904 . . . . . . . A 10 LYS H . 34411 1 37 . 1 . 1 10 10 LYS HA H 1 4.063 . . . . . . . A 10 LYS HA . 34411 1 38 . 1 . 1 10 10 LYS HB2 H 1 1.883 . . . . . . . A 10 LYS HB2 . 34411 1 39 . 1 . 1 10 10 LYS HB3 H 1 1.883 . . . . . . . A 10 LYS HB3 . 34411 1 40 . 1 . 1 10 10 LYS HG2 H 1 0.928 . . . . . . . A 10 LYS HG2 . 34411 1 41 . 1 . 1 10 10 LYS HG3 H 1 0.928 . . . . . . . A 10 LYS HG3 . 34411 1 42 . 1 . 1 10 10 LYS HD2 H 1 1.537 . . . . . . . A 10 LYS HD2 . 34411 1 43 . 1 . 1 10 10 LYS HD3 H 1 1.537 . . . . . . . A 10 LYS HD3 . 34411 1 44 . 1 . 1 11 11 ILE H H 1 7.768 . . . . . . . A 11 ILE H . 34411 1 45 . 1 . 1 11 11 ILE HA H 1 3.953 . . . . . . . A 11 ILE HA . 34411 1 46 . 1 . 1 11 11 ILE HB H 1 2.024 . . . . . . . A 11 ILE HB . 34411 1 47 . 1 . 1 11 11 ILE HG21 H 1 0.914 . . . . . . . A 11 ILE HG21 . 34411 1 48 . 1 . 1 11 11 ILE HG22 H 1 0.914 . . . . . . . A 11 ILE HG22 . 34411 1 49 . 1 . 1 11 11 ILE HG23 H 1 0.914 . . . . . . . A 11 ILE HG23 . 34411 1 50 . 1 . 1 12 12 ILE H H 1 8.157 . . . . . . . A 12 ILE H . 34411 1 51 . 1 . 1 12 12 ILE HA H 1 3.812 . . . . . . . A 12 ILE HA . 34411 1 52 . 1 . 1 12 12 ILE HB H 1 1.898 . . . . . . . A 12 ILE HB . 34411 1 53 . 1 . 1 12 12 ILE HG21 H 1 0.910 . . . . . . . A 12 ILE HG21 . 34411 1 54 . 1 . 1 12 12 ILE HG22 H 1 0.910 . . . . . . . A 12 ILE HG22 . 34411 1 55 . 1 . 1 12 12 ILE HG23 H 1 0.910 . . . . . . . A 12 ILE HG23 . 34411 1 56 . 1 . 1 13 13 GLY H H 1 7.936 . . . . . . . A 13 GLY H . 34411 1 57 . 1 . 1 13 13 GLY HA2 H 1 3.844 . . . . . . . A 13 GLY HA2 . 34411 1 58 . 1 . 1 13 13 GLY HA3 H 1 3.844 . . . . . . . A 13 GLY HA3 . 34411 1 59 . 1 . 1 14 14 GLY H H 1 8.238 . . . . . . . A 14 GLY H . 34411 1 60 . 1 . 1 14 14 GLY HA2 H 1 3.808 . . . . . . . A 14 GLY HA2 . 34411 1 61 . 1 . 1 14 14 GLY HA3 H 1 3.808 . . . . . . . A 14 GLY HA3 . 34411 1 62 . 1 . 1 15 15 ALA H H 1 7.844 . . . . . . . A 15 ALA H . 34411 1 63 . 1 . 1 15 15 ALA HA H 1 4.324 . . . . . . . A 15 ALA HA . 34411 1 64 . 1 . 1 15 15 ALA HB1 H 1 1.544 . . . . . . . A 15 ALA HB1 . 34411 1 65 . 1 . 1 15 15 ALA HB2 H 1 1.544 . . . . . . . A 15 ALA HB2 . 34411 1 66 . 1 . 1 15 15 ALA HB3 H 1 1.544 . . . . . . . A 15 ALA HB3 . 34411 1 67 . 1 . 1 16 16 ALA H H 1 8.467 . . . . . . . A 16 ALA H . 34411 1 68 . 1 . 1 16 16 ALA HA H 1 4.047 . . . . . . . A 16 ALA HA . 34411 1 69 . 1 . 1 16 16 ALA HB1 H 1 1.508 . . . . . . . A 16 ALA HB1 . 34411 1 70 . 1 . 1 16 16 ALA HB2 H 1 1.508 . . . . . . . A 16 ALA HB2 . 34411 1 71 . 1 . 1 16 16 ALA HB3 H 1 1.508 . . . . . . . A 16 ALA HB3 . 34411 1 72 . 1 . 1 17 17 LEU H H 1 7.900 . . . . . . . A 17 LEU H . 34411 1 73 . 1 . 1 17 17 LEU HA H 1 3.850 . . . . . . . A 17 LEU HA . 34411 1 74 . 1 . 1 17 17 LEU HB2 H 1 2.004 . . . . . . . A 17 LEU HB2 . 34411 1 75 . 1 . 1 17 17 LEU HB3 H 1 2.004 . . . . . . . A 17 LEU HB3 . 34411 1 76 . 1 . 1 18 18 ASP H H 1 8.052 . . . . . . . A 18 ASP H . 34411 1 77 . 1 . 1 18 18 ASP HA H 1 4.493 . . . . . . . A 18 ASP HA . 34411 1 78 . 1 . 1 18 18 ASP HB2 H 1 2.991 . . . . . . . A 18 ASP HB2 . 34411 1 79 . 1 . 1 18 18 ASP HB3 H 1 2.861 . . . . . . . A 18 ASP HB3 . 34411 1 80 . 1 . 1 19 19 HIS H H 1 7.996 . . . . . . . A 19 HIS H . 34411 1 81 . 1 . 1 19 19 HIS HA H 1 4.506 . . . . . . . A 19 HIS HA . 34411 1 82 . 1 . 1 19 19 HIS HB2 H 1 3.420 . . . . . . . A 19 HIS HB2 . 34411 1 83 . 1 . 1 19 19 HIS HB3 H 1 3.165 . . . . . . . A 19 HIS HB3 . 34411 1 84 . 1 . 1 20 20 LEU H H 1 7.961 . . . . . . . A 20 LEU H . 34411 1 85 . 1 . 1 20 20 LEU HA H 1 4.289 . . . . . . . A 20 LEU HA . 34411 1 86 . 1 . 1 20 20 LEU HB2 H 1 1.804 . . . . . . . A 20 LEU HB2 . 34411 1 87 . 1 . 1 20 20 LEU HB3 H 1 1.614 . . . . . . . A 20 LEU HB3 . 34411 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 34411 _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 1 _Spectral_peak_list.Experiment_name '2D TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; 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 * 1 552.897 1078.333 1.000 1.000 8.473 4.346 5933.104 3043.191 1.000 1.000 5.499 5.499 551 554 1076 1079 +8.674886e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 1 1 2 578.364 1070.609 1.000 1.000 8.273 4.407 5793.068 3085.667 1.000 1.000 5.499 5.499 576 579 1069 1072 +3.068796e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 2 1 3 572.962 1089.753 1.000 1.000 8.316 4.256 5822.773 2980.401 1.000 1.000 5.499 5.499 571 574 1088 1091 +3.775712e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 3 2 4 581.837 1114.942 1.000 1.000 8.246 4.059 5773.972 2841.893 1.000 1.000 5.499 5.499 580 583 1113 1116 +1.996103e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 4 1 5 572.190 1104.194 1.000 1.000 8.322 4.143 5827.016 2900.990 1.000 1.000 5.499 5.499 570 573 1102 1105 +5.717105e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 3 2 6 596.693 1127.705 1.000 1.000 8.129 3.958 5692.284 2771.715 1.000 1.000 5.499 5.499 595 598 1126 1129 +6.537869e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 5 1 7 591.098 1153.901 1.000 1.000 8.173 3.753 5723.050 2627.667 1.000 1.000 5.499 5.499 589 592 1152 1155 +8.341670e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 6 1 8 572.962 1172.710 1.000 1.000 8.316 3.605 5822.773 2524.248 1.000 1.000 5.499 5.499 571 574 1171 1174 -3.577687e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 7 1 9 603.832 1103.187 1.000 1.000 8.073 4.151 5653.031 2906.530 1.000 1.000 5.499 5.499 602 605 1101 1104 +1.357044e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3 10 606.147 1078.333 1.000 1.000 8.055 4.346 5640.301 3043.191 1.000 1.000 5.499 5.499 604 607 1076 1079 +1.059471e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3 11 606.147 1116.285 1.000 1.000 8.055 4.048 5640.301 2834.505 1.000 1.000 5.499 5.499 604 607 1114 1117 +1.358126e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3 12 624.283 1128.040 1.000 1.000 7.913 3.956 5540.578 2769.869 1.000 1.000 5.499 5.499 622 625 1126 1129 +2.026176e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 9 1 13 632.579 1128.376 1.000 1.000 7.848 3.953 5494.960 2768.022 1.000 1.000 5.499 5.499 631 634 1126 1129 +1.985119e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 10 2 14 632.386 1141.811 1.000 1.000 7.849 3.848 5496.021 2694.151 1.000 1.000 5.499 5.499 630 633 1140 1143 +2.584323e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 10 2 15 624.476 1156.588 1.000 1.000 7.911 3.732 5539.517 2612.893 1.000 1.000 5.499 5.499 622 625 1155 1158 +1.120276e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 11 1 16 612.707 1247.942 1.000 1.000 8.004 3.014 5604.231 2110.571 1.000 1.000 5.499 5.499 611 614 1246 1249 +1.191426e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 12 2 17 612.899 1264.735 1.000 1.000 8.002 2.882 5603.170 2018.232 1.000 1.000 5.499 5.499 611 614 1263 1266 +8.273754e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 12 2 18 617.723 1194.205 1.000 1.000 7.964 3.436 5576.648 2406.054 1.000 1.000 5.499 5.499 616 619 1192 1195 +7.429122e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 13 1 19 617.916 1227.119 1.000 1.000 7.963 3.178 5575.587 2225.071 1.000 1.000 5.499 5.499 616 619 1225 1228 +1.312534e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 14 1 20 617.530 1057.174 1.000 1.000 7.966 4.512 5577.708 3159.538 1.000 1.000 5.499 5.499 616 619 1055 1058 +1.495690e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 15 1 21 616.565 1071.280 1.000 1.000 7.973 4.402 5583.013 3081.973 1.000 1.000 5.499 5.499 615 618 1069 1072 +5.021546e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 16 1 22 616.951 1095.126 1.000 1.000 7.970 4.214 5580.891 2950.853 1.000 1.000 5.499 5.499 615 618 1093 1096 +1.751851e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 17 1 23 582.000 1387.020 1.000 1.000 8.245 1.922 5773.076 1345.826 1.000 1.000 5.499 5.499 580 583 1385 1388 +2.239994e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 18 1 24 588.531 1372.303 1.000 1.000 8.194 2.038 5737.163 1426.751 1.000 1.000 5.499 5.499 587 590 1370 1373 +1.301717e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 19 1 25 582.000 1371.364 1.000 1.000 8.245 2.045 5773.076 1431.916 1.000 1.000 5.499 5.499 580 583 1369 1372 +6.706106e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 20 1 26 573.062 1435.869 1.000 1.000 8.315 1.538 5822.220 1077.225 1.000 1.000 5.499 5.499 571 574 1434 1437 +2.472404e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 21 2 27 572.891 1416.141 1.000 1.000 8.316 1.693 5823.165 1185.699 1.000 1.000 5.499 5.499 571 574 1414 1417 +1.414232e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 21 2 28 605.547 1414.889 1.000 1.000 8.060 1.703 5643.599 1192.585 1.000 1.000 5.499 5.499 604 607 1413 1416 +1.908009e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3 29 605.375 1425.222 1.000 1.000 8.061 1.622 5644.544 1135.766 1.000 1.000 5.499 5.499 603 606 1423 1426 -4.223894e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3 30 616.891 1423.970 1.000 1.000 7.971 1.632 5581.224 1142.653 1.000 1.000 5.499 5.499 615 618 1422 1425 +2.146784e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 23 1 31 605.203 1397.040 1.000 1.000 8.063 1.843 5645.489 1290.728 1.000 1.000 5.499 5.499 603 606 1395 1398 +2.219030e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3 32 617.750 1374.495 1.000 1.000 7.964 2.020 5576.499 1414.698 1.000 1.000 5.499 5.499 616 619 1372 1375 +3.470704e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 24 1 33 642.156 1389.212 1.000 1.000 7.772 1.905 5442.297 1333.773 1.000 1.000 5.499 5.499 640 643 1387 1390 +2.206453e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 25 1 34 642.328 1425.222 1.000 1.000 7.771 1.622 5441.352 1135.766 1.000 1.000 5.499 5.499 640 643 1423 1426 +1.766523e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 26 1 35 632.188 1386.707 1.000 1.000 7.851 1.925 5497.111 1347.548 1.000 1.000 5.499 5.499 630 633 1385 1388 +1.649551e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 27 2 36 632.016 1375.434 1.000 1.000 7.852 2.013 5498.057 1409.533 1.000 1.000 5.499 5.499 630 633 1373 1376 +1.155657e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 27 2 37 552.927 633.005 1.000 1.000 8.473 7.843 5932.940 5491.901 1.000 1.000 5.499 5.499 551 554 631 634 +2.357471e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 28 1 38 581.853 623.946 1.000 1.000 8.246 7.914 5773.886 5541.716 1.000 1.000 5.499 5.499 580 583 622 625 +2.547958e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3 39 581.853 634.092 1.000 1.000 8.246 7.835 5773.886 5485.923 1.000 1.000 5.499 5.499 580 583 632 635 +2.123842e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3 40 617.545 589.520 1.000 1.000 7.966 8.185 5577.626 5731.010 1.000 1.000 5.499 5.499 616 619 588 591 -1.754606e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 30 1 41 614.221 1123.443 1.000 1.000 7.992 3.992 5595.900 2795.147 1.000 1.000 5.499 5.499 612 615 1121 1124 +7.640072e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 31 1 42 589.428 1386.654 1.000 1.000 8.187 1.925 5732.232 1347.839 1.000 1.000 5.499 5.499 587 590 1385 1388 +1.767604e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 32 1 43 1400.792 605.580 1.000 1.000 1.815 8.059 1270.814 5642.705 1.000 1.000 5.499 5.499 1399 1402 604 607 +1.060544e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 33 1 44 1392.245 642.364 1.000 1.000 1.882 7.770 1317.814 5440.441 1.000 1.000 5.499 5.499 1390 1393 640 643 +1.505241e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 34 1 46 1434.349 554.170 1.000 1.000 1.551 8.462 1086.294 5925.386 1.000 1.000 5.499 5.499 1432 1435 552 555 +2.238264e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 36 1 47 1144.365 583.864 1.000 1.000 3.829 8.229 2680.817 5762.113 1.000 1.000 5.499 5.499 1142 1145 582 585 +1.784276e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 37 1 48 1130.436 583.420 1.000 1.000 3.938 8.233 2757.410 5764.550 1.000 1.000 5.499 5.499 1128 1131 581 584 +1.122991e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 38 1 49 1250.102 614.000 1.000 1.000 2.998 7.993 2099.408 5596.404 1.000 1.000 5.499 5.499 1248 1251 612 615 +9.324775e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 39 1 50 1520.141 621.091 1.000 1.000 0.878 7.937 614.553 5557.413 1.000 1.000 5.499 5.499 1518 1521 619 622 +8.254006e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 40 1 51 1455.243 617.989 1.000 1.000 1.387 7.961 971.406 5574.471 1.000 1.000 5.499 5.499 1453 1456 616 619 +7.585334e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 41 1 52 617.349 1510.520 1.000 1.000 7.967 0.952 5578.706 666.742 1.000 1.000 5.499 5.499 615 619 1508 1512 +3.050852e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 42 1 53 572.257 642.151 1.000 1.000 8.321 7.772 5826.650 5441.608 1.000 1.000 5.499 5.499 570 574 640 644 +1.691284e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 43 1 54 572.995 625.151 1.000 1.000 8.316 7.905 5822.593 5535.085 1.000 1.000 5.499 5.499 570 574 623 627 +1.896882e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 44 1 55 578.159 619.485 1.000 1.000 8.275 7.950 5794.196 5566.244 1.000 1.000 5.499 5.499 576 580 617 621 +1.600939e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3 56 598.325 616.909 1.000 1.000 8.117 7.970 5683.312 5580.407 1.000 1.000 5.499 5.499 596 600 614 618 -1.893360e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 45 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 . . 11261.262 Hz . . . 4.766 . . 34411 1 2 . . H 1 HN . . 11261.262 Hz . . . 4.765 . . 34411 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 . . 34411 1 stop_ save_