data_34404 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34404 _Entry.Title ; NMR structure of pleurocidin KR in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-21 _Entry.Accession_date 2019-05-21 _Entry.Last_release_date 2020-06-22 _Entry.Original_release_date 2020-06-22 _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 G. Manzo G. . . . 34404 2 A. Mason A. J. . . 34404 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34404 'ANTIMICROBIAL PROTEIN' . 34404 'SDS micelles' . 34404 'pleurocidin analogue' . 34404 'sequence optimization' . 34404 'winter flounder' . 34404 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34404 spectral_peak_list 1 34404 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 105 34404 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 . . 2020-12-04 . original BMRB . 34404 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RSF 'BMRB Entry Tracking System' 34404 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34404 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33247193 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A pleurocidin analogue with greater conformational flexibility, enhanced antimicrobial potency and in vivo therapeutic efficacy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 3 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 697 _Citation.Page_last 697 _Citation.Year 2020 _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 Giorgia Manzo G. . . . 34404 1 2 Charlotte Hind C. K. . . 34404 1 3 Philip Ferguson P. M. . . 34404 1 4 Richard Amison R. T. . . 34404 1 5 Alice Hodgson-Casson A. C. . . 34404 1 6 Katarzyna Ciazynska K. A. . . 34404 1 7 Bethany Weller B. J. . . 34404 1 8 Maria Clarke M. . . . 34404 1 9 Carolyn Lam C. . . . 34404 1 10 Rico Man . . . . 34404 1 11 Blaze Shaughnessy . . . . 34404 1 12 Melanie Clifford M. . . . 34404 1 13 Tam Bui T. T. . . 34404 1 14 Alex Drake A. F. . . 34404 1 15 'R Andrew' Atkinson R. A. . . 34404 1 16 Jenny Lam . . . . 34404 1 17 Simon Pitchford S. C. . . 34404 1 18 Clive Page C. P. . . 34404 1 19 David Phoenix D. A. . . 34404 1 20 Christian Lorenz C. D. . . 34404 1 21 'J Mark' Sutton J. M. . . 34404 1 22 'A James' Mason A. J. . . 34404 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34404 _Assembly.ID 1 _Assembly.Name Pleurocidin _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 . . . . . . 34404 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34404 _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 ; GWGSFFRRAAHVGRHVGRAA LTHYL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2830.240 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Sequence modification of the antimicrobial peptide extracted from Winter Flounder fish' _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 . 34404 1 2 . TRP . 34404 1 3 . GLY . 34404 1 4 . SER . 34404 1 5 . PHE . 34404 1 6 . PHE . 34404 1 7 . ARG . 34404 1 8 . ARG . 34404 1 9 . ALA . 34404 1 10 . ALA . 34404 1 11 . HIS . 34404 1 12 . VAL . 34404 1 13 . GLY . 34404 1 14 . ARG . 34404 1 15 . HIS . 34404 1 16 . VAL . 34404 1 17 . GLY . 34404 1 18 . ARG . 34404 1 19 . ALA . 34404 1 20 . ALA . 34404 1 21 . LEU . 34404 1 22 . THR . 34404 1 23 . HIS . 34404 1 24 . TYR . 34404 1 25 . LEU . 34404 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 34404 1 . TRP 2 2 34404 1 . GLY 3 3 34404 1 . SER 4 4 34404 1 . PHE 5 5 34404 1 . PHE 6 6 34404 1 . ARG 7 7 34404 1 . ARG 8 8 34404 1 . ALA 9 9 34404 1 . ALA 10 10 34404 1 . HIS 11 11 34404 1 . VAL 12 12 34404 1 . GLY 13 13 34404 1 . ARG 14 14 34404 1 . HIS 15 15 34404 1 . VAL 16 16 34404 1 . GLY 17 17 34404 1 . ARG 18 18 34404 1 . ALA 19 19 34404 1 . ALA 20 20 34404 1 . LEU 21 21 34404 1 . THR 22 22 34404 1 . HIS 23 23 34404 1 . TYR 24 24 34404 1 . LEU 25 25 34404 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 34404 _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 . . . . . . . . . . . . . 34404 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 34404 _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' . . . . . . . . . . . . . . . 'This sequence is a modification of the original isolated peptide pleurocidin' 34404 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34404 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 0.5 mM NA Pleurocidin KR, 50 mM U-98% 2D deuterated sodium dodecyl sulphate, 5 mM U-98% 2D Tris(hydroxymethyl-d3)-amino-d2-methane, 0.05 % w/w U-99.9% 2D 3-(Trimethylsilyl)propionic-2,2,3,3-d, 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 'Pleurocidin KR' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34404 1 2 'deuterated sodium dodecyl sulphate' '[U-98% 2D]' . . . . . . 50 . . mM . . . . 34404 1 3 Tris(hydroxymethyl-d3)-amino-d2-methane '[U-98% 2D]' . . . . . . 5 . . mM . . . . 34404 1 4 3-(Trimethylsilyl)propionic-2,2,3,3-d '[U-99.9% 2D]' . . . . . . 0.05 . . '% w/w' . . . . 34404 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 34404 _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 7.00 . pH 34404 1 pressure 1 . atm 34404 1 temperature 310 . K 34404 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34404 _Software.ID 1 _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' . . 34404 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34404 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34404 _Software.ID 2 _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' . . 34404 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34404 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34404 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _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' . . 34404 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34404 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34404 _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' . . 34404 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34404 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 34404 _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 800 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 34404 _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 . 800 . . . 34404 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 34404 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34404 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34404 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 34404 _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 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34404 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 34404 _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 1H-1H TOCSY' . . . 34404 1 2 '2D 1H-1H NOESY' . . . 34404 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 1 $software_1 . . 34404 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 TRP H H 1 8.020 0.020 . 1 . . . . A 2 TRP H . 34404 1 2 . 1 . 1 2 2 TRP HA H 1 4.286 0.020 . 1 . . . . A 2 TRP HA . 34404 1 3 . 1 . 1 2 2 TRP HB2 H 1 3.278 0.020 . 1 . . . . A 2 TRP HB2 . 34404 1 4 . 1 . 1 2 2 TRP HB3 H 1 3.278 0.020 . 1 . . . . A 2 TRP HB3 . 34404 1 5 . 1 . 1 3 3 GLY H H 1 8.561 0.020 . 1 . . . . A 3 GLY H . 34404 1 6 . 1 . 1 3 3 GLY HA2 H 1 3.751 0.020 . 1 . . . . A 3 GLY HA2 . 34404 1 7 . 1 . 1 3 3 GLY HA3 H 1 3.751 0.020 . 1 . . . . A 3 GLY HA3 . 34404 1 8 . 1 . 1 4 4 SER H H 1 8.487 0.020 . 1 . . . . A 4 SER H . 34404 1 9 . 1 . 1 4 4 SER HA H 1 3.958 0.020 . 1 . . . . A 4 SER HA . 34404 1 10 . 1 . 1 4 4 SER HB2 H 1 3.806 0.020 . 1 . . . . A 4 SER HB2 . 34404 1 11 . 1 . 1 4 4 SER HB3 H 1 3.806 0.020 . 1 . . . . A 4 SER HB3 . 34404 1 12 . 1 . 1 5 5 PHE H H 1 8.210 0.020 . 1 . . . . A 5 PHE H . 34404 1 13 . 1 . 1 5 5 PHE HA H 1 4.280 0.020 . 1 . . . . A 5 PHE HA . 34404 1 14 . 1 . 1 5 5 PHE HB2 H 1 3.097 0.020 . 1 . . . . A 5 PHE HB2 . 34404 1 15 . 1 . 1 5 5 PHE HB3 H 1 3.097 0.020 . 1 . . . . A 5 PHE HB3 . 34404 1 16 . 1 . 1 6 6 PHE H H 1 8.196 0.020 . 1 . . . . A 6 PHE H . 34404 1 17 . 1 . 1 6 6 PHE HA H 1 4.265 0.020 . 1 . . . . A 6 PHE HA . 34404 1 18 . 1 . 1 6 6 PHE HB2 H 1 3.003 0.020 . 1 . . . . A 6 PHE HB2 . 34404 1 19 . 1 . 1 6 6 PHE HB3 H 1 3.003 0.020 . 1 . . . . A 6 PHE HB3 . 34404 1 20 . 1 . 1 7 7 ARG H H 1 7.779 0.020 . 1 . . . . A 7 ARG H . 34404 1 21 . 1 . 1 7 7 ARG HA H 1 4.091 0.020 . 1 . . . . A 7 ARG HA . 34404 1 22 . 1 . 1 7 7 ARG HD2 H 1 3.145 0.020 . 1 . . . . A 7 ARG HD2 . 34404 1 23 . 1 . 1 7 7 ARG HD3 H 1 3.145 0.020 . 1 . . . . A 7 ARG HD3 . 34404 1 24 . 1 . 1 9 9 ALA H H 1 8.043 0.020 . 1 . . . . A 9 ALA H . 34404 1 25 . 1 . 1 9 9 ALA HA H 1 4.018 0.020 . 1 . . . . A 9 ALA HA . 34404 1 26 . 1 . 1 9 9 ALA HB1 H 1 1.387 0.020 . 1 . . . . A 9 ALA HB1 . 34404 1 27 . 1 . 1 9 9 ALA HB2 H 1 1.387 0.020 . 1 . . . . A 9 ALA HB2 . 34404 1 28 . 1 . 1 9 9 ALA HB3 H 1 1.387 0.020 . 1 . . . . A 9 ALA HB3 . 34404 1 29 . 1 . 1 10 10 ALA H H 1 8.417 0.020 . 1 . . . . A 10 ALA H . 34404 1 30 . 1 . 1 10 10 ALA HA H 1 4.117 0.020 . 1 . . . . A 10 ALA HA . 34404 1 31 . 1 . 1 10 10 ALA HB1 H 1 1.547 0.020 . 1 . . . . A 10 ALA HB1 . 34404 1 32 . 1 . 1 10 10 ALA HB2 H 1 1.547 0.020 . 1 . . . . A 10 ALA HB2 . 34404 1 33 . 1 . 1 10 10 ALA HB3 H 1 1.547 0.020 . 1 . . . . A 10 ALA HB3 . 34404 1 34 . 1 . 1 12 12 VAL H H 1 8.003 0.020 . 1 . . . . A 12 VAL H . 34404 1 35 . 1 . 1 12 12 VAL HA H 1 3.921 0.020 . 1 . . . . A 12 VAL HA . 34404 1 36 . 1 . 1 12 12 VAL HB H 1 2.189 0.020 . 1 . . . . A 12 VAL HB . 34404 1 37 . 1 . 1 12 12 VAL HG11 H 1 1.040 0.020 . 2 . . . . A 12 VAL HG11 . 34404 1 38 . 1 . 1 12 12 VAL HG12 H 1 1.040 0.020 . 2 . . . . A 12 VAL HG12 . 34404 1 39 . 1 . 1 12 12 VAL HG13 H 1 1.040 0.020 . 2 . . . . A 12 VAL HG13 . 34404 1 40 . 1 . 1 12 12 VAL HG21 H 1 0.970 0.020 . 2 . . . . A 12 VAL HG21 . 34404 1 41 . 1 . 1 12 12 VAL HG22 H 1 0.970 0.020 . 2 . . . . A 12 VAL HG22 . 34404 1 42 . 1 . 1 12 12 VAL HG23 H 1 0.970 0.020 . 2 . . . . A 12 VAL HG23 . 34404 1 43 . 1 . 1 13 13 GLY H H 1 8.599 0.020 . 1 . . . . A 13 GLY H . 34404 1 44 . 1 . 1 13 13 GLY HA2 H 1 3.741 0.020 . 1 . . . . A 13 GLY HA2 . 34404 1 45 . 1 . 1 13 13 GLY HA3 H 1 3.741 0.020 . 1 . . . . A 13 GLY HA3 . 34404 1 46 . 1 . 1 14 14 ARG H H 1 8.223 0.020 . 1 . . . . A 14 ARG H . 34404 1 47 . 1 . 1 14 14 ARG HA H 1 3.972 0.020 . 1 . . . . A 14 ARG HA . 34404 1 48 . 1 . 1 15 15 HIS H H 1 7.940 0.020 . 1 . . . . A 15 HIS H . 34404 1 49 . 1 . 1 15 15 HIS HA H 1 4.520 0.020 . 1 . . . . A 15 HIS HA . 34404 1 50 . 1 . 1 15 15 HIS HB2 H 1 3.379 0.020 . 2 . . . . A 15 HIS HB2 . 34404 1 51 . 1 . 1 15 15 HIS HB3 H 1 3.337 0.020 . 2 . . . . A 15 HIS HB3 . 34404 1 52 . 1 . 1 16 16 VAL H H 1 8.402 0.020 . 1 . . . . A 16 VAL H . 34404 1 53 . 1 . 1 16 16 VAL HA H 1 3.829 0.020 . 1 . . . . A 16 VAL HA . 34404 1 54 . 1 . 1 16 16 VAL HB H 1 2.168 0.020 . 1 . . . . A 16 VAL HB . 34404 1 55 . 1 . 1 16 16 VAL HG11 H 1 1.041 0.020 . 2 . . . . A 16 VAL HG11 . 34404 1 56 . 1 . 1 16 16 VAL HG12 H 1 1.041 0.020 . 2 . . . . A 16 VAL HG12 . 34404 1 57 . 1 . 1 16 16 VAL HG13 H 1 1.041 0.020 . 2 . . . . A 16 VAL HG13 . 34404 1 58 . 1 . 1 16 16 VAL HG21 H 1 0.962 0.020 . 2 . . . . A 16 VAL HG21 . 34404 1 59 . 1 . 1 16 16 VAL HG22 H 1 0.962 0.020 . 2 . . . . A 16 VAL HG22 . 34404 1 60 . 1 . 1 16 16 VAL HG23 H 1 0.962 0.020 . 2 . . . . A 16 VAL HG23 . 34404 1 61 . 1 . 1 17 17 GLY H H 1 8.003 0.020 . 1 . . . . A 17 GLY H . 34404 1 62 . 1 . 1 17 17 GLY HA2 H 1 3.921 0.020 . 1 . . . . A 17 GLY HA2 . 34404 1 63 . 1 . 1 17 17 GLY HA3 H 1 3.921 0.020 . 1 . . . . A 17 GLY HA3 . 34404 1 64 . 1 . 1 18 18 ARG H H 1 8.100 0.020 . 1 . . . . A 18 ARG H . 34404 1 65 . 1 . 1 18 18 ARG HA H 1 4.071 0.020 . 1 . . . . A 18 ARG HA . 34404 1 66 . 1 . 1 18 18 ARG HB2 H 1 1.797 0.020 . 1 . . . . A 18 ARG HB2 . 34404 1 67 . 1 . 1 18 18 ARG HB3 H 1 1.797 0.020 . 1 . . . . A 18 ARG HB3 . 34404 1 68 . 1 . 1 20 20 ALA H H 1 8.169 0.020 . 1 . . . . A 20 ALA H . 34404 1 69 . 1 . 1 20 20 ALA HA H 1 3.962 0.020 . 1 . . . . A 20 ALA HA . 34404 1 70 . 1 . 1 20 20 ALA HB1 H 1 1.214 0.020 . 1 . . . . A 20 ALA HB1 . 34404 1 71 . 1 . 1 20 20 ALA HB2 H 1 1.214 0.020 . 1 . . . . A 20 ALA HB2 . 34404 1 72 . 1 . 1 20 20 ALA HB3 H 1 1.214 0.020 . 1 . . . . A 20 ALA HB3 . 34404 1 73 . 1 . 1 21 21 LEU H H 1 8.293 0.020 . 1 . . . . A 21 LEU H . 34404 1 74 . 1 . 1 21 21 LEU HA H 1 4.141 0.020 . 1 . . . . A 21 LEU HA . 34404 1 75 . 1 . 1 21 21 LEU HB2 H 1 1.798 0.020 . 1 . . . . A 21 LEU HB2 . 34404 1 76 . 1 . 1 21 21 LEU HB3 H 1 1.798 0.020 . 1 . . . . A 21 LEU HB3 . 34404 1 77 . 1 . 1 21 21 LEU HD11 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD11 . 34404 1 78 . 1 . 1 21 21 LEU HD12 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD12 . 34404 1 79 . 1 . 1 21 21 LEU HD13 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD13 . 34404 1 80 . 1 . 1 21 21 LEU HD21 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD21 . 34404 1 81 . 1 . 1 21 21 LEU HD22 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD22 . 34404 1 82 . 1 . 1 21 21 LEU HD23 H 1 0.932 0.020 . 1 . . . . A 21 LEU HD23 . 34404 1 83 . 1 . 1 22 22 THR H H 1 8.314 0.020 . 1 . . . . A 22 THR H . 34404 1 84 . 1 . 1 22 22 THR HA H 1 4.274 0.020 . 1 . . . . A 22 THR HA . 34404 1 85 . 1 . 1 22 22 THR HB H 1 3.921 0.020 . 1 . . . . A 22 THR HB . 34404 1 86 . 1 . 1 22 22 THR HG21 H 1 1.260 0.020 . 1 . . . . A 22 THR HG1 . 34404 1 87 . 1 . 1 22 22 THR HG22 H 1 1.260 0.020 . 1 . . . . A 22 THR HG1 . 34404 1 88 . 1 . 1 22 22 THR HG23 H 1 1.260 0.020 . 1 . . . . A 22 THR HG1 . 34404 1 89 . 1 . 1 23 23 HIS H H 1 8.495 0.020 . 1 . . . . A 23 HIS H . 34404 1 90 . 1 . 1 23 23 HIS HA H 1 4.531 0.020 . 1 . . . . A 23 HIS HA . 34404 1 91 . 1 . 1 23 23 HIS HB2 H 1 3.359 0.020 . 2 . . . . A 23 HIS HB2 . 34404 1 92 . 1 . 1 23 23 HIS HB3 H 1 3.214 0.020 . 2 . . . . A 23 HIS HB3 . 34404 1 93 . 1 . 1 24 24 TYR H H 1 8.017 0.020 . 1 . . . . A 24 TYR H . 34404 1 94 . 1 . 1 24 24 TYR HA H 1 4.196 0.020 . 1 . . . . A 24 TYR HA . 34404 1 95 . 1 . 1 25 25 LEU H H 1 8.160 0.020 . 1 . . . . A 25 LEU H . 34404 1 96 . 1 . 1 25 25 LEU HA H 1 4.165 0.020 . 1 . . . . A 25 LEU HA . 34404 1 97 . 1 . 1 25 25 LEU HB2 H 1 1.800 0.020 . 1 . . . . A 25 LEU HB2 . 34404 1 98 . 1 . 1 25 25 LEU HB3 H 1 1.800 0.020 . 1 . . . . A 25 LEU HB3 . 34404 1 99 . 1 . 1 25 25 LEU HG H 1 1.589 0.020 . 1 . . . . A 25 LEU HG . 34404 1 100 . 1 . 1 25 25 LEU HD11 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD11 . 34404 1 101 . 1 . 1 25 25 LEU HD12 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD12 . 34404 1 102 . 1 . 1 25 25 LEU HD13 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD13 . 34404 1 103 . 1 . 1 25 25 LEU HD21 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD21 . 34404 1 104 . 1 . 1 25 25 LEU HD22 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD22 . 34404 1 105 . 1 . 1 25 25 LEU HD23 H 1 0.932 0.020 . 1 . . . . A 25 LEU HD23 . 34404 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 34404 _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 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d NULLVALUE -666 NULLSTRING * 1 472.740 1168.706 1.000 1.000 8.585 3.760 6870.544 3008.872 1.000 1.000 5.549 5.549 471 474 1167 1170 -5.869246e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 1 4 2 471.283 1396.030 1.000 1.000 8.595 2.184 6878.630 1747.528 1.000 1.000 5.549 5.549 469 472 1394 1397 -1.987281e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 1 4 3 469.713 1558.602 1.000 1.000 8.606 1.056 6887.337 845.477 1.000 1.000 5.549 5.549 468 471 1557 1560 -1.507804e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 1 4 4 469.489 1568.935 1.000 1.000 8.607 0.985 6888.581 788.143 1.000 1.000 5.549 5.549 467 470 1567 1570 -1.223650e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 1 4 5 484.285 1055.044 1.000 1.000 8.505 4.548 6806.482 3639.544 1.000 1.000 5.549 5.549 482 485 1053 1056 -3.880696e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 6 484.397 1135.640 1.000 1.000 8.504 3.989 6805.860 3192.341 1.000 1.000 5.549 5.549 482 485 1134 1137 -9.384200e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 3 1 7 484.397 1157.684 1.000 1.000 8.504 3.836 6805.860 3070.029 1.000 1.000 5.549 5.549 482 485 1156 1159 -8.542180e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 4 1 8 483.949 1225.881 1.000 1.000 8.507 3.363 6808.348 2691.625 1.000 1.000 5.549 5.549 482 485 1224 1227 -3.372712e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 5 2 9 484.285 1245.169 1.000 1.000 8.505 3.230 6806.482 2584.603 1.000 1.000 5.549 5.549 482 485 1243 1246 -4.598072e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 5 2 10 494.149 1113.597 1.000 1.000 8.436 4.142 6751.750 3314.653 1.000 1.000 5.549 5.549 492 495 1112 1115 -2.559165e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 6 1 11 493.589 1486.271 1.000 1.000 8.440 1.558 6754.859 1246.813 1.000 1.000 5.549 5.549 492 495 1484 1487 -5.744185e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 7 1 12 510.179 1090.864 1.000 1.000 8.325 4.299 6662.809 3440.787 1.000 1.000 5.549 5.549 508 511 1089 1092 -2.991072e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 8 1 13 511.075 1111.530 1.000 1.000 8.319 4.156 6657.833 3326.119 1.000 1.000 5.549 5.549 509 512 1110 1113 -4.320864e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 9 1 14 510.515 1142.529 1.000 1.000 8.323 3.941 6660.943 3154.118 1.000 1.000 5.549 5.549 509 512 1141 1144 -2.706772e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 10 1 15 511.412 1445.628 1.000 1.000 8.317 1.840 6655.968 1472.326 1.000 1.000 5.549 5.549 509 512 1444 1447 -6.866057e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 11 2 16 511.188 1454.583 1.000 1.000 8.318 1.778 6657.211 1422.637 1.000 1.000 5.549 5.549 509 512 1453 1456 -3.950662e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 11 2 17 511.188 1484.893 1.000 1.000 8.318 1.567 6657.211 1254.458 1.000 1.000 5.549 5.549 509 512 1483 1486 -3.955209e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 12 2 18 509.282 1527.603 1.000 1.000 8.332 1.271 6667.785 1017.478 1.000 1.000 5.549 5.549 507 510 1526 1529 -2.199856e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 12 2 19 510.179 1575.134 1.000 1.000 8.325 0.942 6662.809 753.742 1.000 1.000 5.549 5.549 508 511 1573 1576 -3.038082e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 13 1 20 520.379 1171.461 1.000 1.000 8.255 3.741 6606.210 2993.583 1.000 1.000 5.549 5.549 518 521 1169 1172 -2.458758e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 14 1 21 521.388 1135.640 1.000 1.000 8.248 3.989 6600.613 3192.341 1.000 1.000 5.549 5.549 519 522 1134 1137 -2.495769e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 15 1 22 526.768 1092.242 1.000 1.000 8.210 4.290 6570.759 3433.142 1.000 1.000 5.549 5.549 525 528 1090 1093 -3.880272e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 16 1 23 526.544 1110.153 1.000 1.000 8.212 4.166 6572.003 3333.764 1.000 1.000 5.549 5.549 525 528 1108 1111 -3.127772e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 17 1 24 525.647 1139.085 1.000 1.000 8.218 3.965 6576.979 3173.229 1.000 1.000 5.549 5.549 524 527 1137 1140 -2.469849e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 18 1 25 526.544 1236.903 1.000 1.000 8.212 3.287 6572.003 2630.469 1.000 1.000 5.549 5.549 525 528 1235 1238 -2.914734e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 19 3 26 526.993 1259.636 1.000 1.000 8.209 3.129 6569.515 2504.335 1.000 1.000 5.549 5.549 525 528 1258 1261 -3.911906e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 19 3 27 527.105 1276.857 1.000 1.000 8.208 3.010 6568.893 2408.778 1.000 1.000 5.549 5.549 525 528 1275 1278 -4.202964e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 19 3 28 521.052 1425.651 1.000 1.000 8.250 1.978 6602.479 1583.171 1.000 1.000 5.549 5.549 519 522 1424 1427 -4.336894e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 20 1 29 531.700 1108.775 1.000 1.000 8.176 4.175 6543.393 3341.409 1.000 1.000 5.549 5.549 530 533 1107 1110 -4.390905e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 21 1 30 530.804 1139.774 1.000 1.000 8.182 3.960 6548.368 3169.407 1.000 1.000 5.549 5.549 529 532 1138 1141 -2.487677e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 22 1 31 532.261 1253.436 1.000 1.000 8.172 3.172 6540.283 2538.735 1.000 1.000 5.549 5.549 530 533 1251 1254 -3.429560e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 23 1 32 532.149 1277.546 1.000 1.000 8.173 3.005 6540.904 2404.956 1.000 1.000 5.549 5.549 530 533 1276 1279 -2.606894e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 24 1 33 531.812 1444.939 1.000 1.000 8.175 1.844 6542.771 1476.148 1.000 1.000 5.549 5.549 530 533 1443 1446 -7.230810e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 25 1 34 531.364 1478.694 1.000 1.000 8.178 1.610 6545.258 1288.858 1.000 1.000 5.549 5.549 529 532 1477 1480 -3.180411e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 26 1 35 524.975 1533.114 1.000 1.000 8.223 1.233 6580.710 986.900 1.000 1.000 5.549 5.549 523 526 1531 1534 -2.011924e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 27 1 36 530.355 1532.425 1.000 1.000 8.185 1.238 6550.856 990.722 1.000 1.000 5.549 5.549 528 531 1530 1533 -3.090538e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 28 1 37 531.588 1575.134 1.000 1.000 8.177 0.942 6544.015 753.742 1.000 1.000 5.549 5.549 530 533 1573 1576 -4.092928e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 29 1 38 552.213 1091.553 1.000 1.000 8.034 4.295 6429.574 3436.965 1.000 1.000 5.549 5.549 550 553 1090 1093 -5.520730e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 30 3 39 553.110 1102.575 1.000 1.000 8.028 4.218 6424.598 3375.809 1.000 1.000 5.549 5.549 551 554 1101 1104 -7.547746e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 30 3 40 552.998 1141.840 1.000 1.000 8.028 3.946 6425.220 3157.940 1.000 1.000 5.549 5.549 551 554 1140 1143 -9.900517e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 31 4 41 552.550 1158.373 1.000 1.000 8.032 3.831 6427.708 3066.206 1.000 1.000 5.549 5.549 551 554 1156 1159 -3.162244e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 31 4 42 551.877 1238.281 1.000 1.000 8.036 3.277 6431.439 2622.824 1.000 1.000 5.549 5.549 550 553 1236 1239 -7.485238e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 32 2 43 552.550 1249.303 1.000 1.000 8.032 3.201 6427.708 2561.669 1.000 1.000 5.549 5.549 551 554 1247 1250 -5.622621e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 32 2 44 550.308 1107.397 1.000 1.000 8.047 4.185 6440.147 3349.053 1.000 1.000 5.549 5.549 548 551 1105 1108 -6.348886e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 30 3 45 550.196 1132.885 1.000 1.000 8.048 4.008 6440.769 3207.629 1.000 1.000 5.549 5.549 548 551 1131 1134 -5.477350e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 31 4 46 550.196 1156.995 1.000 1.000 8.048 3.841 6440.769 3073.851 1.000 1.000 5.549 5.549 548 551 1155 1158 -2.526887e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 31 4 47 554.343 1280.302 1.000 1.000 8.019 2.986 6417.756 2389.667 1.000 1.000 5.549 5.549 552 555 1278 1281 -3.477571e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 33 1 48 549.299 1438.051 1.000 1.000 8.054 1.892 6445.745 1514.371 1.000 1.000 5.549 5.549 547 550 1436 1439 -5.171627e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 34 1 49 549.747 1472.494 1.000 1.000 8.051 1.653 6443.257 1323.258 1.000 1.000 5.549 5.549 548 551 1470 1473 -2.194387e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 35 3 50 549.411 1491.093 1.000 1.000 8.053 1.524 6445.123 1220.057 1.000 1.000 5.549 5.549 547 550 1489 1492 -8.248173e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 35 3 51 549.523 1507.626 1.000 1.000 8.053 1.410 6444.501 1128.323 1.000 1.000 5.549 5.549 548 551 1506 1509 -3.919721e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 35 3 52 551.877 1529.669 1.000 1.000 8.036 1.257 6431.439 1006.011 1.000 1.000 5.549 5.549 550 553 1528 1531 -2.110758e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 36 1 53 558.378 1557.913 1.000 1.000 7.991 1.061 6395.366 849.299 1.000 1.000 5.549 5.549 556 559 1556 1559 -2.787434e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 37 1 54 564.207 1560.668 1.000 1.000 7.951 1.042 6363.023 834.009 1.000 1.000 5.549 5.549 562 565 1559 1562 -3.120266e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 38 1 55 563.983 1509.693 1.000 1.000 7.952 1.396 6364.268 1116.856 1.000 1.000 5.549 5.549 562 565 1508 1511 -4.067555e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 39 1 56 564.095 1393.275 1.000 1.000 7.952 2.203 6363.646 1762.818 1.000 1.000 5.549 5.549 562 565 1391 1394 -2.401192e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 40 1 57 564.656 1219.682 1.000 1.000 7.948 3.406 6360.536 2726.025 1.000 1.000 5.549 5.549 563 566 1218 1221 -3.357311e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 41 2 58 564.319 1230.015 1.000 1.000 7.950 3.335 6362.402 2668.692 1.000 1.000 5.549 5.549 562 565 1228 1231 -3.739748e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 41 2 59 564.319 1133.574 1.000 1.000 7.950 4.003 6362.402 3203.807 1.000 1.000 5.549 5.549 562 565 1132 1135 -3.217552e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 42 1 60 564.095 1057.110 1.000 1.000 7.952 4.533 6363.646 3628.077 1.000 1.000 5.549 5.549 562 565 1055 1058 -3.441052e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 43 1 61 585.056 1119.797 1.000 1.000 7.806 4.099 6247.339 3280.252 1.000 1.000 5.549 5.549 583 586 1118 1121 -2.304589e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 44 1 62 585.729 1440.117 1.000 1.000 7.802 1.878 6243.607 1502.904 1.000 1.000 5.549 5.549 584 587 1438 1441 -5.379320e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 45 3 63 538.874 1165.950 1.000 1.000 8.126 3.779 6503.587 3024.162 1.000 1.000 5.549 5.549 537 540 1164 1167 -1.322246e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 46 1 64 585.505 1253.436 1.000 1.000 7.803 3.172 6244.851 2538.735 1.000 1.000 5.549 5.549 584 587 1251 1254 -1.077274e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 47 1 65 585.841 1457.339 1.000 1.000 7.801 1.759 6242.985 1407.348 1.000 1.000 5.549 5.549 584 587 1455 1458 -1.401351e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 45 3 66 586.401 1475.938 1.000 1.000 7.797 1.630 6239.875 1304.147 1.000 1.000 5.549 5.549 584 587 1474 1477 -1.277932e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 45 3 67 495.719 1555.846 1.000 1.000 8.426 1.076 6743.042 860.766 1.000 1.000 5.549 5.549 494 497 1554 1557 -1.575084e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 48 2 68 495.495 1570.312 1.000 1.000 8.427 0.975 6744.286 780.498 1.000 1.000 5.549 5.549 493 496 1568 1571 -1.502476e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 48 2 69 506.816 1559.979 1.000 1.000 8.349 1.047 6681.468 837.832 1.000 1.000 5.549 5.549 505 508 1558 1561 -1.954279e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 49 1 70 484.226 506.305 1.000 1.000 8.505 8.352 6806.810 6684.302 1.000 1.000 5.549 5.549 482 485 504 507 -2.091242e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 71 484.497 513.749 1.000 1.000 8.503 8.301 6805.306 6642.997 1.000 1.000 5.549 5.549 482 485 512 515 -1.377196e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 72 485.582 554.979 1.000 1.000 8.496 8.015 6799.290 6414.226 1.000 1.000 5.549 5.549 484 487 553 556 -3.382664e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 73 483.684 644.884 1.000 1.000 8.509 7.391 6809.818 5915.377 1.000 1.000 5.549 5.549 482 485 643 646 -2.813520e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 74 494.255 510.886 1.000 1.000 8.436 8.320 6751.162 6658.883 1.000 1.000 5.549 5.549 492 495 509 512 -2.823975e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 50 1 75 494.798 550.971 1.000 1.000 8.432 8.043 6748.154 6436.467 1.000 1.000 5.549 5.549 493 496 549 552 -2.513332e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 51 1 76 510.519 550.971 1.000 1.000 8.323 8.043 6660.921 6436.467 1.000 1.000 5.549 5.549 509 512 549 552 -3.026457e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 52 1 77 531.933 589.910 1.000 1.000 8.175 7.773 6542.104 6220.406 1.000 1.000 5.549 5.549 530 533 588 591 -1.956306e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 53 1 78 527.867 677.524 1.000 1.000 8.203 7.165 6564.664 5734.267 1.000 1.000 5.549 5.549 526 529 676 679 -2.428421e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 54 2 79 531.391 694.703 1.000 1.000 8.178 7.046 6545.111 5638.946 1.000 1.000 5.549 5.549 529 532 693 696 -1.594912e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 54 2 80 532.746 648.892 1.000 1.000 8.169 7.364 6537.591 5893.136 1.000 1.000 5.549 5.549 531 534 647 650 -1.360643e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 55 1 81 553.346 648.320 1.000 1.000 8.026 7.368 6423.286 5896.313 1.000 1.000 5.549 5.549 551 554 646 649 -1.588486e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 56 1 82 554.160 717.609 1.000 1.000 8.020 6.887 6418.774 5511.851 1.000 1.000 5.549 5.549 552 555 716 719 -1.557641e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 57 1 83 551.178 584.757 1.000 1.000 8.041 7.808 6435.318 6249.002 1.000 1.000 5.549 5.549 549 552 583 586 -3.221830e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 58 1 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 11363.636 Hz . . . 4.756 . . 34404 1 2 . . H 1 H-aliphatic . . 11363.636 Hz . . . 4.756 . . 34404 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 . . 34404 1 stop_ save_