data_34405 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34405 _Entry.Title ; NMR structure of pleurocidin VA 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. . . . 34405 2 A. Mason A. J. . . 34405 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34405 'ANTIMICROBIAL PROTEIN' . 34405 'SDS micelles' . 34405 'pleurocidin analogue' . 34405 'sequence optimization' . 34405 'winter flounder' . 34405 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34405 spectral_peak_list 1 34405 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 116 34405 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 . 34405 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RSG 'BMRB Entry Tracking System' 34405 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34405 _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. . . . 34405 1 2 Charlotte Hind C. K. . . 34405 1 3 Philip Ferguson P. M. . . 34405 1 4 Richard Amison R. T. . . 34405 1 5 Alice Hodgson-Casson A. C. . . 34405 1 6 Katarzyna Ciazynska K. A. . . 34405 1 7 Bethany Weller B. J. . . 34405 1 8 Maria Clarke M. . . . 34405 1 9 Carolyn Lam C. . . . 34405 1 10 Rico Man . . . . 34405 1 11 Blaze Shaughnessy . . . . 34405 1 12 Melanie Clifford M. . . . 34405 1 13 Tam Bui T. T. . . 34405 1 14 Alex Drake A. F. . . 34405 1 15 'R Andrew' Atkinson R. A. . . 34405 1 16 Jenny Lam . . . . 34405 1 17 Simon Pitchford S. C. . . 34405 1 18 Clive Page C. P. . . 34405 1 19 David Phoenix D. A. . . 34405 1 20 Christian Lorenz C. D. . . 34405 1 21 'J Mark' Sutton J. M. . . 34405 1 22 'A James' Mason A. J. . . 34405 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34405 _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 . . . . . . 34405 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34405 _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 ; GWGSFFKKAAHAGKHAGKAA 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 2662.077 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Analogue of the antimicrobial peptide pleurocidin, originally extracted from Winter Flounder fish, obtained through sequence optimisation. ; _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 . 34405 1 2 . TRP . 34405 1 3 . GLY . 34405 1 4 . SER . 34405 1 5 . PHE . 34405 1 6 . PHE . 34405 1 7 . LYS . 34405 1 8 . LYS . 34405 1 9 . ALA . 34405 1 10 . ALA . 34405 1 11 . HIS . 34405 1 12 . ALA . 34405 1 13 . GLY . 34405 1 14 . LYS . 34405 1 15 . HIS . 34405 1 16 . ALA . 34405 1 17 . GLY . 34405 1 18 . LYS . 34405 1 19 . ALA . 34405 1 20 . ALA . 34405 1 21 . LEU . 34405 1 22 . THR . 34405 1 23 . HIS . 34405 1 24 . TYR . 34405 1 25 . LEU . 34405 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 34405 1 . TRP 2 2 34405 1 . GLY 3 3 34405 1 . SER 4 4 34405 1 . PHE 5 5 34405 1 . PHE 6 6 34405 1 . LYS 7 7 34405 1 . LYS 8 8 34405 1 . ALA 9 9 34405 1 . ALA 10 10 34405 1 . HIS 11 11 34405 1 . ALA 12 12 34405 1 . GLY 13 13 34405 1 . LYS 14 14 34405 1 . HIS 15 15 34405 1 . ALA 16 16 34405 1 . GLY 17 17 34405 1 . LYS 18 18 34405 1 . ALA 19 19 34405 1 . ALA 20 20 34405 1 . LEU 21 21 34405 1 . THR 22 22 34405 1 . HIS 23 23 34405 1 . TYR 24 24 34405 1 . LEU 25 25 34405 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 34405 _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 . . . . . . . . . . . . . 34405 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 34405 _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' . . . . . . . . . . . . . . . . 34405 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34405 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 0.5 mM NA Pleurocidin VA, 50 mM U-98% 2D deuterated sodium dodecyl sulphate (SDS-d25), 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-d4 acid, sodium salt, 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 VA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34405 1 2 'deuterated sodium dodecyl sulphate (SDS-d25)' '[U-98% 2D]' . . . . . . 50 . . mM . . . . 34405 1 3 Tris(hydroxymethyl-d3)-amino-d2-methane '[U-98% 2D]' . . . . . . 5 . . mM . . . . 34405 1 4 '3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, sodium salt' '[U-99.9% 2D]' . . . . . . 0.05 . . '% w/w' . . . . 34405 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 34405 _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 34405 1 pressure 1 . atm 34405 1 temperature 310 . K 34405 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34405 _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' . . 34405 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34405 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34405 _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' . . 34405 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34405 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34405 _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' . . 34405 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34405 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34405 _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' . . 34405 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34405 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34405 _Software.ID 5 _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' . . 34405 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34405 5 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 34405 _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 34405 _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 . . . 34405 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 34405 _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 . . . . . . . . . . . . . . . . 34405 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34405 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 34405 _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 . . . . . 34405 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 34405 _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' . . . 34405 1 2 '2D 1H-1H NOESY' . . . 34405 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 . . 34405 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 8.021 0.020 . 1 . . . . A 2 TRP H . 34405 1 2 . 1 . 1 2 2 TRP HA H 1 4.306 0.020 . 1 . . . . A 2 TRP HA . 34405 1 3 . 1 . 1 2 2 TRP HB2 H 1 3.299 0.020 . 1 . . . . A 2 TRP HB2 . 34405 1 4 . 1 . 1 2 2 TRP HB3 H 1 3.299 0.020 . 1 . . . . A 2 TRP HB3 . 34405 1 5 . 1 . 1 3 3 GLY H H 1 8.630 0.020 . 1 . . . . A 3 GLY H . 34405 1 6 . 1 . 1 3 3 GLY HA2 H 1 3.749 0.020 . 1 . . . . A 3 GLY HA2 . 34405 1 7 . 1 . 1 3 3 GLY HA3 H 1 3.749 0.020 . 1 . . . . A 3 GLY HA3 . 34405 1 8 . 1 . 1 4 4 SER H H 1 8.491 0.020 . 1 . . . . A 4 SER H . 34405 1 9 . 1 . 1 4 4 SER HA H 1 3.971 0.020 . 1 . . . . A 4 SER HA . 34405 1 10 . 1 . 1 4 4 SER HB2 H 1 3.819 0.020 . 1 . . . . A 4 SER HB2 . 34405 1 11 . 1 . 1 4 4 SER HB3 H 1 3.819 0.020 . 1 . . . . A 4 SER HB3 . 34405 1 12 . 1 . 1 5 5 PHE H H 1 8.158 0.020 . 1 . . . . A 5 PHE H . 34405 1 13 . 1 . 1 5 5 PHE HA H 1 4.263 0.020 . 1 . . . . A 5 PHE HA . 34405 1 14 . 1 . 1 5 5 PHE HB2 H 1 3.110 0.020 . 2 . . . . A 5 PHE HB2 . 34405 1 15 . 1 . 1 5 5 PHE HB3 H 1 3.000 0.020 . 2 . . . . A 5 PHE HB3 . 34405 1 16 . 1 . 1 6 6 PHE H H 1 8.029 0.020 . 1 . . . . A 6 PHE H . 34405 1 17 . 1 . 1 6 6 PHE HA H 1 4.217 0.020 . 1 . . . . A 6 PHE HA . 34405 1 18 . 1 . 1 6 6 PHE HB2 H 1 3.244 0.020 . 2 . . . . A 6 PHE HB2 . 34405 1 19 . 1 . 1 6 6 PHE HB3 H 1 3.011 0.020 . 2 . . . . A 6 PHE HB3 . 34405 1 20 . 1 . 1 8 8 LYS H H 1 8.002 0.020 . 1 . . . . A 8 LYS H . 34405 1 21 . 1 . 1 8 8 LYS HA H 1 4.037 0.020 . 1 . . . . A 8 LYS HA . 34405 1 22 . 1 . 1 9 9 ALA H H 1 8.144 0.020 . 1 . . . . A 9 ALA H . 34405 1 23 . 1 . 1 9 9 ALA HA H 1 4.016 0.020 . 1 . . . . A 9 ALA HA . 34405 1 24 . 1 . 1 9 9 ALA HB1 H 1 1.587 0.020 . 1 . . . . A 9 ALA HB1 . 34405 1 25 . 1 . 1 9 9 ALA HB2 H 1 1.587 0.020 . 1 . . . . A 9 ALA HB2 . 34405 1 26 . 1 . 1 9 9 ALA HB3 H 1 1.587 0.020 . 1 . . . . A 9 ALA HB3 . 34405 1 27 . 1 . 1 10 10 ALA H H 1 8.266 0.020 . 1 . . . . A 10 ALA H . 34405 1 28 . 1 . 1 10 10 ALA HA H 1 4.167 0.020 . 1 . . . . A 10 ALA HA . 34405 1 29 . 1 . 1 10 10 ALA HB1 H 1 1.572 0.020 . 1 . . . . A 10 ALA HB1 . 34405 1 30 . 1 . 1 10 10 ALA HB2 H 1 1.572 0.020 . 1 . . . . A 10 ALA HB2 . 34405 1 31 . 1 . 1 10 10 ALA HB3 H 1 1.572 0.020 . 1 . . . . A 10 ALA HB3 . 34405 1 32 . 1 . 1 11 11 HIS H H 1 8.165 0.020 . 1 . . . . A 11 HIS H . 34405 1 33 . 1 . 1 11 11 HIS HA H 1 4.519 0.020 . 1 . . . . A 11 HIS HA . 34405 1 34 . 1 . 1 11 11 HIS HB2 H 1 3.374 0.020 . 1 . . . . A 11 HIS HB2 . 34405 1 35 . 1 . 1 12 12 ALA H H 1 8.463 0.020 . 1 . . . . A 12 ALA H . 34405 1 36 . 1 . 1 12 12 ALA HA H 1 4.194 0.020 . 1 . . . . A 12 ALA HA . 34405 1 37 . 1 . 1 12 12 ALA HB1 H 1 1.474 0.020 . 1 . . . . A 12 ALA HB1 . 34405 1 38 . 1 . 1 12 12 ALA HB2 H 1 1.474 0.020 . 1 . . . . A 12 ALA HB2 . 34405 1 39 . 1 . 1 12 12 ALA HB3 H 1 1.474 0.020 . 1 . . . . A 12 ALA HB3 . 34405 1 40 . 1 . 1 13 13 GLY H H 1 8.644 0.020 . 1 . . . . A 13 GLY H . 34405 1 41 . 1 . 1 13 13 GLY HA2 H 1 3.735 0.020 . 1 . . . . A 13 GLY HA2 . 34405 1 42 . 1 . 1 13 13 GLY HA3 H 1 3.735 0.020 . 1 . . . . A 13 GLY HA3 . 34405 1 43 . 1 . 1 14 14 LYS H H 1 8.213 0.020 . 1 . . . . A 14 LYS H . 34405 1 44 . 1 . 1 14 14 LYS HA H 1 3.972 0.020 . 1 . . . . A 14 LYS HA . 34405 1 45 . 1 . 1 14 14 LYS HB2 H 1 1.889 0.020 . 2 . . . . A 14 LYS HB2 . 34405 1 46 . 1 . 1 14 14 LYS HB3 H 1 1.683 0.020 . 2 . . . . A 14 LYS HB3 . 34405 1 47 . 1 . 1 14 14 LYS HD2 H 1 1.585 0.020 . 1 . . . . A 14 LYS HD2 . 34405 1 48 . 1 . 1 14 14 LYS HD3 H 1 1.585 0.020 . 1 . . . . A 14 LYS HD3 . 34405 1 49 . 1 . 1 14 14 LYS HE2 H 1 2.958 0.020 . 1 . . . . A 14 LYS HE2 . 34405 1 50 . 1 . 1 14 14 LYS HE3 H 1 2.958 0.020 . 1 . . . . A 14 LYS HE3 . 34405 1 51 . 1 . 1 15 15 HIS H H 1 8.513 0.020 . 1 . . . . A 15 HIS H . 34405 1 52 . 1 . 1 15 15 HIS HA H 1 4.555 0.020 . 1 . . . . A 15 HIS HA . 34405 1 53 . 1 . 1 15 15 HIS HB2 H 1 3.362 0.020 . 2 . . . . A 15 HIS HB2 . 34405 1 54 . 1 . 1 15 15 HIS HB3 H 1 3.236 0.020 . 2 . . . . A 15 HIS HB3 . 34405 1 55 . 1 . 1 16 16 ALA H H 1 8.422 0.020 . 1 . . . . A 16 ALA H . 34405 1 56 . 1 . 1 16 16 ALA HA H 1 4.213 0.020 . 1 . . . . A 16 ALA HA . 34405 1 57 . 1 . 1 16 16 ALA HB1 H 1 1.476 0.020 . 1 . . . . A 16 ALA HB1 . 34405 1 58 . 1 . 1 16 16 ALA HB2 H 1 1.476 0.020 . 1 . . . . A 16 ALA HB2 . 34405 1 59 . 1 . 1 16 16 ALA HB3 H 1 1.476 0.020 . 1 . . . . A 16 ALA HB3 . 34405 1 60 . 1 . 1 17 17 GLY H H 1 8.019 0.020 . 1 . . . . A 17 GLY H . 34405 1 61 . 1 . 1 17 17 GLY HA2 H 1 3.930 0.020 . 1 . . . . A 17 GLY HA2 . 34405 1 62 . 1 . 1 17 17 GLY HA3 H 1 3.930 0.020 . 1 . . . . A 17 GLY HA3 . 34405 1 63 . 1 . 1 18 18 LYS H H 1 7.694 0.020 . 1 . . . . A 18 LYS H . 34405 1 64 . 1 . 1 18 18 LYS HA H 1 4.047 0.020 . 1 . . . . A 18 LYS HA . 34405 1 65 . 1 . 1 18 18 LYS HB2 H 1 1.834 0.020 . 2 . . . . A 18 LYS HB2 . 34405 1 66 . 1 . 1 18 18 LYS HB3 H 1 1.682 0.020 . 2 . . . . A 18 LYS HB3 . 34405 1 67 . 1 . 1 18 18 LYS HG2 H 1 1.266 0.020 . 1 . . . . A 18 LYS HG2 . 34405 1 68 . 1 . 1 18 18 LYS HG3 H 1 1.266 0.020 . 1 . . . . A 18 LYS HG3 . 34405 1 69 . 1 . 1 18 18 LYS HD2 H 1 1.558 0.020 . 1 . . . . A 18 LYS HD2 . 34405 1 70 . 1 . 1 18 18 LYS HD3 H 1 1.558 0.020 . 1 . . . . A 18 LYS HD3 . 34405 1 71 . 1 . 1 18 18 LYS HE2 H 1 2.934 0.020 . 1 . . . . A 18 LYS HE2 . 34405 1 72 . 1 . 1 18 18 LYS HE3 H 1 2.934 0.020 . 1 . . . . A 18 LYS HE3 . 34405 1 73 . 1 . 1 19 19 ALA H H 1 8.061 0.020 . 1 . . . . A 19 ALA H . 34405 1 74 . 1 . 1 19 19 ALA HA H 1 4.311 0.020 . 1 . . . . A 19 ALA HA . 34405 1 75 . 1 . 1 19 19 ALA HB1 H 1 1.516 0.020 . 1 . . . . A 19 ALA HB1 . 34405 1 76 . 1 . 1 19 19 ALA HB2 H 1 1.516 0.020 . 1 . . . . A 19 ALA HB2 . 34405 1 77 . 1 . 1 19 19 ALA HB3 H 1 1.516 0.020 . 1 . . . . A 19 ALA HB3 . 34405 1 78 . 1 . 1 20 20 ALA H H 1 8.209 0.020 . 1 . . . . A 20 ALA H . 34405 1 79 . 1 . 1 20 20 ALA HA H 1 3.994 0.020 . 1 . . . . A 20 ALA HA . 34405 1 80 . 1 . 1 20 20 ALA HB1 H 1 1.382 0.020 . 1 . . . . A 20 ALA HB1 . 34405 1 81 . 1 . 1 20 20 ALA HB2 H 1 1.382 0.020 . 1 . . . . A 20 ALA HB2 . 34405 1 82 . 1 . 1 20 20 ALA HB3 H 1 1.382 0.020 . 1 . . . . A 20 ALA HB3 . 34405 1 83 . 1 . 1 21 21 LEU H H 1 8.296 0.020 . 1 . . . . A 21 LEU H . 34405 1 84 . 1 . 1 21 21 LEU HA H 1 4.152 0.020 . 1 . . . . A 21 LEU HA . 34405 1 85 . 1 . 1 21 21 LEU HB2 H 1 1.835 0.020 . 1 . . . . A 21 LEU HB2 . 34405 1 86 . 1 . 1 21 21 LEU HB3 H 1 1.835 0.020 . 1 . . . . A 21 LEU HB3 . 34405 1 87 . 1 . 1 21 21 LEU HD11 H 1 0.961 0.020 . 2 . . . . A 21 LEU HD11 . 34405 1 88 . 1 . 1 21 21 LEU HD12 H 1 0.961 0.020 . 2 . . . . A 21 LEU HD12 . 34405 1 89 . 1 . 1 21 21 LEU HD13 H 1 0.961 0.020 . 2 . . . . A 21 LEU HD13 . 34405 1 90 . 1 . 1 21 21 LEU HD21 H 1 0.933 0.020 . 2 . . . . A 21 LEU HD21 . 34405 1 91 . 1 . 1 21 21 LEU HD22 H 1 0.933 0.020 . 2 . . . . A 21 LEU HD22 . 34405 1 92 . 1 . 1 21 21 LEU HD23 H 1 0.933 0.020 . 2 . . . . A 21 LEU HD23 . 34405 1 93 . 1 . 1 22 22 THR H H 1 8.303 0.020 . 1 . . . . A 22 THR H . 34405 1 94 . 1 . 1 22 22 THR HA H 1 4.272 0.020 . 1 . . . . A 22 THR HA . 34405 1 95 . 1 . 1 22 22 THR HB H 1 3.938 0.020 . 1 . . . . A 22 THR HB . 34405 1 96 . 1 . 1 22 22 THR HG21 H 1 1.266 0.020 . 1 . . . . A 22 THR HG1 . 34405 1 97 . 1 . 1 22 22 THR HG22 H 1 1.266 0.020 . 1 . . . . A 22 THR HG1 . 34405 1 98 . 1 . 1 22 22 THR HG23 H 1 1.266 0.020 . 1 . . . . A 22 THR HG1 . 34405 1 99 . 1 . 1 23 23 HIS H H 1 7.903 0.020 . 1 . . . . A 23 HIS H . 34405 1 100 . 1 . 1 23 23 HIS HA H 1 4.462 0.020 . 1 . . . . A 23 HIS HA . 34405 1 101 . 1 . 1 23 23 HIS HB2 H 1 3.388 0.020 . 2 . . . . A 23 HIS HB2 . 34405 1 102 . 1 . 1 23 23 HIS HB3 H 1 3.312 0.020 . 2 . . . . A 23 HIS HB3 . 34405 1 103 . 1 . 1 24 24 TYR H H 1 8.166 0.020 . 1 . . . . A 24 TYR H . 34405 1 104 . 1 . 1 24 24 TYR HA H 1 4.117 0.020 . 1 . . . . A 24 TYR HA . 34405 1 105 . 1 . 1 24 24 TYR HB2 H 1 3.202 0.020 . 2 . . . . A 24 TYR HB2 . 34405 1 106 . 1 . 1 24 24 TYR HB3 H 1 3.202 0.020 . 2 . . . . A 24 TYR HB3 . 34405 1 107 . 1 . 1 25 25 LEU H H 1 8.144 0.020 . 1 . . . . A 25 LEU H . 34405 1 108 . 1 . 1 25 25 LEU HA H 1 4.178 0.020 . 1 . . . . A 25 LEU HA . 34405 1 109 . 1 . 1 25 25 LEU HB2 H 1 1.807 0.020 . 1 . . . . A 25 LEU HB2 . 34405 1 110 . 1 . 1 25 25 LEU HB3 H 1 1.807 0.020 . 1 . . . . A 25 LEU HB3 . 34405 1 111 . 1 . 1 25 25 LEU HD11 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD11 . 34405 1 112 . 1 . 1 25 25 LEU HD12 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD12 . 34405 1 113 . 1 . 1 25 25 LEU HD13 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD13 . 34405 1 114 . 1 . 1 25 25 LEU HD21 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD21 . 34405 1 115 . 1 . 1 25 25 LEU HD22 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD22 . 34405 1 116 . 1 . 1 25 25 LEU HD23 H 1 0.934 0.020 . 1 . . . . A 25 LEU HD23 . 34405 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 34405 _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 * 1 460.658 491.461 1.000 1.000 8.667 8.449 6935.981 6761.864 1.000 1.000 5.549 5.549 459 462 489 492 -1.714903e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 1 2 2 461.905 523.982 1.000 1.000 8.658 8.224 6929.064 6581.418 1.000 1.000 5.549 5.549 460 463 522 525 -1.619255e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 1 2 3 485.590 553.546 1.000 1.000 8.494 8.019 6797.642 6417.377 1.000 1.000 5.549 5.549 484 487 552 555 -2.835300e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 2 1 4 490.078 538.764 1.000 1.000 8.463 8.121 6772.740 6499.398 1.000 1.000 5.549 5.549 488 491 537 540 -1.371946e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 3 1 5 512.018 553.546 1.000 1.000 8.311 8.019 6651.001 6417.377 1.000 1.000 5.549 5.549 510 513 552 555 -3.923641e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 4 1 6 525.731 551.575 1.000 1.000 8.216 8.032 6574.916 6428.313 1.000 1.000 5.549 5.549 524 527 550 553 -4.511210e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 5 2 7 531.715 552.068 1.000 1.000 8.174 8.029 6541.714 6425.579 1.000 1.000 5.549 5.549 530 533 550 553 -8.607149e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 6 1 8 525.980 567.835 1.000 1.000 8.214 7.920 6573.532 6338.091 1.000 1.000 5.549 5.549 524 527 566 569 -2.362791e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 5 2 9 541.189 567.835 1.000 1.000 8.108 7.920 6489.145 6338.091 1.000 1.000 5.549 5.549 539 542 566 569 -2.351857e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 7 1 10 545.677 567.835 1.000 1.000 8.077 7.920 6464.244 6338.091 1.000 1.000 5.549 5.549 544 547 566 569 -2.704947e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 8 1 11 553.904 567.835 1.000 1.000 8.020 7.920 6418.592 6338.091 1.000 1.000 5.549 5.549 552 555 566 569 -5.829298e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 12 553.406 578.183 1.000 1.000 8.024 7.848 6421.358 6280.676 1.000 1.000 5.549 5.549 551 554 576 579 -2.904133e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 13 553.156 600.849 1.000 1.000 8.025 7.691 6422.742 6154.911 1.000 1.000 5.549 5.549 551 554 599 602 -1.415788e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 14 547.671 601.834 1.000 1.000 8.063 7.684 6453.177 6149.443 1.000 1.000 5.549 5.549 546 549 600 603 -2.180735e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 10 1 15 532.213 600.356 1.000 1.000 8.171 7.694 6538.947 6157.645 1.000 1.000 5.549 5.549 530 533 598 601 -2.776771e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 11 2 16 584.871 1024.144 1.000 1.000 7.805 4.756 6246.769 3806.193 1.000 1.000 5.549 5.549 583 586 1022 1025 -5.442395e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 12 1 17 570.973 1065.788 1.000 1.000 7.902 4.467 6323.884 3575.125 1.000 1.000 5.549 5.549 569 572 1064 1067 -1.930765e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 13 1 18 567.039 1070.593 1.000 1.000 7.929 4.434 6345.709 3548.463 1.000 1.000 5.549 5.549 565 568 1069 1072 -1.861683e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 14 1 19 546.323 1064.186 1.000 1.000 8.073 4.478 6460.655 3584.012 1.000 1.000 5.549 5.549 544 547 1062 1065 -1.133139e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 15 1 20 540.030 1060.983 1.000 1.000 8.116 4.501 6495.575 3601.787 1.000 1.000 5.549 5.549 538 541 1059 1062 -1.912764e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 16 1 21 532.950 1057.246 1.000 1.000 8.165 4.526 6534.861 3622.524 1.000 1.000 5.549 5.549 531 534 1055 1058 -1.855516e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 17 1 22 482.340 1051.373 1.000 1.000 8.516 4.567 6815.678 3655.110 1.000 1.000 5.549 5.549 480 483 1049 1052 -3.648449e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 18 1 23 488.371 1057.780 1.000 1.000 8.475 4.523 6782.213 3619.561 1.000 1.000 5.549 5.549 486 489 1056 1059 -1.675994e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 19 2 24 495.451 1057.780 1.000 1.000 8.425 4.523 6742.928 3619.561 1.000 1.000 5.549 5.549 493 496 1056 1059 -9.376660e+08 +1.411550e+08 +0.000000e+00 0.00000 1 None 20 1 25 489.420 1107.432 1.000 1.000 8.467 4.178 6776.393 3344.056 1.000 1.000 5.549 5.549 487 490 1105 1108 -1.952888e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 19 2 26 494.664 1103.161 1.000 1.000 8.431 4.208 6747.293 3367.756 1.000 1.000 5.549 5.549 493 496 1101 1104 -1.372124e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 21 1 27 483.126 1135.729 1.000 1.000 8.511 3.982 6811.313 3187.049 1.000 1.000 5.549 5.549 481 484 1134 1137 -8.242945e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 22 2 28 483.651 1153.881 1.000 1.000 8.507 3.856 6808.403 3086.326 1.000 1.000 5.549 5.549 482 485 1152 1155 -5.681716e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 22 2 29 475.260 1169.364 1.000 1.000 8.565 3.749 6854.964 3000.417 1.000 1.000 5.549 5.549 473 476 1167 1170 -2.285493e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 23 1 30 461.624 1170.432 1.000 1.000 8.660 3.742 6930.625 2994.491 1.000 1.000 5.549 5.549 460 463 1168 1171 -6.103258e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 24 1 31 524.296 1170.966 1.000 1.000 8.225 3.738 6582.876 2991.529 1.000 1.000 5.549 5.549 522 525 1169 1172 -3.541027e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 25 1 32 534.261 1160.288 1.000 1.000 8.156 3.812 6527.586 3050.778 1.000 1.000 5.549 5.549 532 535 1158 1161 -2.015136e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 26 1 33 540.030 1159.220 1.000 1.000 8.116 3.819 6495.575 3056.702 1.000 1.000 5.549 5.549 538 541 1157 1160 -1.886002e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 27 1 34 553.666 1158.153 1.000 1.000 8.022 3.827 6419.915 3062.627 1.000 1.000 5.549 5.549 552 555 1156 1159 -2.264484e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 35 553.928 1143.203 1.000 1.000 8.020 3.930 6418.460 3145.575 1.000 1.000 5.549 5.549 552 555 1141 1144 -1.099858e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 36 553.928 1110.636 1.000 1.000 8.020 4.156 6418.460 3326.282 1.000 1.000 5.549 5.549 552 555 1109 1112 -8.929800e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 37 553.928 1089.814 1.000 1.000 8.020 4.301 6418.460 3441.816 1.000 1.000 5.549 5.549 552 555 1088 1091 -6.329664e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 38 570.711 1135.729 1.000 1.000 7.904 3.982 6325.339 3187.049 1.000 1.000 5.549 5.549 569 572 1134 1137 -1.523130e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 29 1 39 566.253 1136.263 1.000 1.000 7.935 3.979 6350.074 3184.086 1.000 1.000 5.549 5.549 564 567 1134 1137 -1.483478e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 30 1 40 599.556 1126.653 1.000 1.000 7.704 4.045 6165.288 3237.409 1.000 1.000 5.549 5.549 598 601 1125 1128 -3.553165e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 41 599.818 1141.602 1.000 1.000 7.702 3.942 6163.833 3154.462 1.000 1.000 5.549 5.549 598 601 1140 1143 -1.859110e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 42 600.867 1103.695 1.000 1.000 7.695 4.204 6158.013 3364.793 1.000 1.000 5.549 5.549 599 602 1102 1105 -1.150016e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 43 547.897 1088.746 1.000 1.000 8.062 4.308 6451.925 3447.741 1.000 1.000 5.549 5.549 546 549 1087 1090 -2.063431e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 32 1 44 542.652 1088.746 1.000 1.000 8.098 4.308 6481.025 3447.741 1.000 1.000 5.549 5.549 541 544 1087 1090 -1.867516e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 33 1 45 533.999 1093.017 1.000 1.000 8.158 4.278 6529.041 3424.042 1.000 1.000 5.549 5.549 532 535 1091 1094 -3.149550e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 46 534.523 1105.297 1.000 1.000 8.155 4.193 6526.131 3355.906 1.000 1.000 5.549 5.549 533 536 1103 1106 -4.428314e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 47 532.950 1113.839 1.000 1.000 8.165 4.134 6534.861 3308.507 1.000 1.000 5.549 5.549 531 534 1112 1115 -5.048480e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 48 512.758 1111.703 1.000 1.000 8.305 4.149 6646.896 3320.357 1.000 1.000 5.549 5.549 511 514 1110 1113 -6.377350e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 35 2 49 512.758 1092.483 1.000 1.000 8.305 4.282 6646.896 3427.004 1.000 1.000 5.549 5.549 511 514 1090 1093 -2.875153e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 35 2 50 511.971 1143.737 1.000 1.000 8.311 3.927 6651.262 3142.612 1.000 1.000 5.549 5.549 510 513 1142 1145 -2.854873e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 36 1 51 525.345 1138.398 1.000 1.000 8.218 3.964 6577.056 3172.236 1.000 1.000 5.549 5.549 523 526 1136 1139 -7.672764e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 37 1 52 538.719 1129.856 1.000 1.000 8.125 4.023 6502.851 3219.635 1.000 1.000 5.549 5.549 537 540 1128 1131 -2.929234e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 38 1 53 547.372 1107.432 1.000 1.000 8.065 4.178 6454.835 3344.056 1.000 1.000 5.549 5.549 545 548 1105 1108 -2.412366e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 39 2 54 546.323 1114.373 1.000 1.000 8.073 4.130 6460.655 3305.545 1.000 1.000 5.549 5.549 544 547 1112 1115 -1.794611e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 39 2 55 568.875 1220.619 1.000 1.000 7.916 3.394 6335.524 2716.024 1.000 1.000 5.549 5.549 567 570 1219 1222 -2.187193e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 40 2 56 569.662 1230.229 1.000 1.000 7.911 3.327 6331.159 2662.701 1.000 1.000 5.549 5.549 568 571 1228 1231 -2.079528e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 40 2 57 553.928 1235.034 1.000 1.000 8.020 3.294 6418.460 2636.039 1.000 1.000 5.549 5.549 552 555 1233 1236 -1.066895e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 41 1 58 546.586 1249.983 1.000 1.000 8.071 3.190 6459.200 2553.092 1.000 1.000 5.549 5.549 545 548 1248 1251 -3.820926e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 42 1 59 532.688 1232.364 1.000 1.000 8.167 3.312 6536.316 2650.851 1.000 1.000 5.549 5.549 531 534 1230 1233 -4.341927e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 43 1 60 533.212 1250.517 1.000 1.000 8.164 3.186 6533.406 2550.129 1.000 1.000 5.549 5.549 531 534 1249 1252 -7.059694e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 44 2 61 532.950 1276.144 1.000 1.000 8.165 3.009 6534.861 2407.933 1.000 1.000 5.549 5.549 531 534 1274 1277 -6.439022e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 44 2 62 554.190 1277.212 1.000 1.000 8.018 3.001 6417.005 2402.008 1.000 1.000 5.549 5.549 552 555 1275 1278 -3.947633e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 45 1 63 483.126 1244.644 1.000 1.000 8.511 3.227 6811.313 2582.716 1.000 1.000 5.549 5.549 481 484 1243 1246 -4.560993e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 46 2 64 482.340 1223.288 1.000 1.000 8.516 3.375 6815.678 2701.213 1.000 1.000 5.549 5.549 480 483 1221 1224 -2.986499e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 46 2 65 497.287 1226.492 1.000 1.000 8.413 3.353 6732.743 2683.438 1.000 1.000 5.549 5.549 495 498 1224 1227 -9.302072e+08 +1.411550e+08 +0.000000e+00 0.00000 1 None 47 1 66 460.424 1497.726 1.000 1.000 8.668 1.473 6937.281 1178.450 1.000 1.000 5.549 5.549 458 461 1496 1499 -2.048424e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 48 1 67 465.376 1496.864 1.000 1.000 8.634 1.478 6909.802 1183.233 1.000 1.000 5.549 5.549 463 466 1495 1498 -2.159384e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 49 1 68 472.530 1492.985 1.000 1.000 8.584 1.505 6870.109 1204.756 1.000 1.000 5.549 5.549 471 474 1491 1494 -1.314107e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 50 1 69 479.683 1494.709 1.000 1.000 8.535 1.493 6830.417 1195.190 1.000 1.000 5.549 5.549 478 481 1493 1496 -1.236622e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 51 1 70 490.689 1496.433 1.000 1.000 8.458 1.481 6769.352 1185.624 1.000 1.000 5.549 5.549 489 492 1494 1497 -4.422720e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 52 1 71 498.118 1496.433 1.000 1.000 8.407 1.481 6728.133 1185.624 1.000 1.000 5.549 5.549 496 499 1494 1497 -1.872011e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 53 1 72 511.049 1446.869 1.000 1.000 8.317 1.825 6656.381 1460.639 1.000 1.000 5.549 5.549 509 512 1445 1448 -8.306898e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 54 1 73 525.356 1434.802 1.000 1.000 8.218 1.909 6576.996 1527.599 1.000 1.000 5.549 5.549 523 526 1433 1436 -6.264989e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 55 1 74 534.986 1443.852 1.000 1.000 8.151 1.846 6523.564 1477.379 1.000 1.000 5.549 5.549 533 536 1442 1445 -1.129162e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 56 1 75 546.266 1438.680 1.000 1.000 8.073 1.882 6460.972 1506.076 1.000 1.000 5.549 5.549 544 547 1437 1440 -8.986504e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 57 1 76 552.870 1433.508 1.000 1.000 8.027 1.918 6424.333 1534.773 1.000 1.000 5.549 5.549 551 554 1432 1435 -3.607814e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 58 1 77 600.743 1439.973 1.000 1.000 7.695 1.873 6158.698 1498.902 1.000 1.000 5.549 5.549 599 602 1438 1441 -7.708713e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 59 4 78 601.018 1471.867 1.000 1.000 7.694 1.652 6157.172 1321.936 1.000 1.000 5.549 5.549 599 602 1470 1473 -1.129880e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 59 4 79 601.018 1485.228 1.000 1.000 7.694 1.559 6157.172 1247.802 1.000 1.000 5.549 5.549 599 602 1483 1486 -2.135528e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 59 4 80 600.468 1509.363 1.000 1.000 7.697 1.392 6160.225 1113.882 1.000 1.000 5.549 5.549 598 601 1507 1510 -1.597291e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 59 4 81 568.277 1510.656 1.000 1.000 7.921 1.383 6338.841 1106.708 1.000 1.000 5.549 5.549 566 569 1509 1512 -2.576387e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 60 1 82 553.970 1527.465 1.000 1.000 8.020 1.266 6418.226 1013.442 1.000 1.000 5.549 5.549 552 555 1525 1528 -1.433433e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 61 1 83 529.758 1531.775 1.000 1.000 8.188 1.236 6552.570 989.528 1.000 1.000 5.549 5.549 528 531 1530 1533 -7.101680e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 62 2 84 511.324 1527.896 1.000 1.000 8.315 1.263 6654.854 1011.051 1.000 1.000 5.549 5.549 509 512 1526 1529 -1.972191e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 63 2 85 510.499 1573.581 1.000 1.000 8.321 0.947 6659.434 757.559 1.000 1.000 5.549 5.549 508 511 1572 1575 -1.279475e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 63 2 86 535.811 1575.305 1.000 1.000 8.146 0.935 6518.984 747.994 1.000 1.000 5.549 5.549 534 537 1573 1576 -2.533547e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 64 1 87 530.033 1510.656 1.000 1.000 8.186 1.383 6551.043 1106.708 1.000 1.000 5.549 5.549 528 531 1509 1512 -4.478238e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 62 2 88 526.457 1510.656 1.000 1.000 8.210 1.383 6570.889 1106.708 1.000 1.000 5.549 5.549 524 527 1509 1512 -5.725492e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 65 1 89 513.525 1498.157 1.000 1.000 8.300 1.470 6642.641 1176.059 1.000 1.000 5.549 5.549 512 515 1496 1499 -3.951789e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 66 2 90 514.626 1483.073 1.000 1.000 8.293 1.574 6636.535 1259.759 1.000 1.000 5.549 5.549 513 516 1481 1484 -6.238309e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 66 2 91 541.864 1493.417 1.000 1.000 8.104 1.502 6485.398 1202.365 1.000 1.000 5.549 5.549 540 543 1491 1494 -5.004095e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 67 1 92 552.319 1494.278 1.000 1.000 8.031 1.496 6427.386 1197.582 1.000 1.000 5.549 5.549 550 553 1492 1495 -1.079003e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 68 1 93 546.541 1506.777 1.000 1.000 8.071 1.410 6459.445 1128.231 1.000 1.000 5.549 5.549 545 548 1505 1508 -2.066831e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 69 1 94 536.912 1495.140 1.000 1.000 8.138 1.490 6512.877 1192.799 1.000 1.000 5.549 5.549 535 538 1493 1496 -2.714446e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 70 1 95 534.711 1480.918 1.000 1.000 8.153 1.589 6525.090 1271.716 1.000 1.000 5.549 5.549 533 536 1479 1482 -2.925226e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 71 1 96 547.092 1473.591 1.000 1.000 8.067 1.640 6456.392 1312.370 1.000 1.000 5.549 5.549 545 548 1472 1475 -3.134374e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 72 1 97 553.178 1054.139 1.000 1.000 8.025 4.548 6422.622 3639.760 1.000 1.000 5.549 5.549 551 555 1052 1056 -1.157391e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 73 1 98 460.059 1105.571 1.000 1.000 8.671 4.191 6939.305 3354.381 1.000 1.000 5.549 5.549 458 462 1103 1107 -8.608117e+08 +1.411550e+08 +0.000000e+00 0.00000 1 None 74 1 99 489.405 1225.930 1.000 1.000 8.467 3.357 6776.476 2686.555 1.000 1.000 5.549 5.549 487 491 1223 1227 -1.494633e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 75 1 100 531.057 600.252 1.000 1.000 8.179 7.695 6545.363 6158.223 1.000 1.000 5.549 5.549 529 533 598 602 -2.793481e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 11 2 ; 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 . . . 4.754 . . 34405 1 2 . . H 1 H-aliphatic . . 11363.636 Hz . . . 4.750 . . 34405 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 . . 34405 1 stop_ save_