data_34273 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34273 _Entry.Title ; NMR structure of temporin B L1FK in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-12 _Entry.Accession_date 2018-05-12 _Entry.Last_release_date 2018-06-06 _Entry.Original_release_date 2018-06-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34273 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Manzo G. . . . 34273 2 J. Mason J. A. . . 34273 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34273 'ANTIMICROBIAL PROTEIN' . 34273 'structural modification' . 34273 'temporin B analogue' . 34273 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34273 spectral_peak_list 1 34273 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 88 34273 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 . . 2018-06-18 . original BMRB . 34273 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34272 'NMR structure of temporin B KKG6A' 34273 BMRB 34274 'NMR structure of temporin B' 34273 PDB 6GIK . 34273 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34273 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1101/312215 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Minor sequence modifications in temporin B cause drastic changes in antibacterial potency and selectivity by fundamentally altering membrane activity ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev bioRxiv _Citation.Journal_name_full . _Citation.Journal_volume 312215 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2018 _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 G. Manzo G. . . . 34273 1 2 P. Ferguson P. M. . . 34273 1 3 V. Gustilo V. B. . . 34273 1 4 H. Ali H. . . . 34273 1 5 T. Bui T. T. . . 34273 1 6 A. Drake A. F. . . 34273 1 7 R. Atkinson R. A. . . 34273 1 8 G. Batoni G. . . . 34273 1 9 C. Lorenz C. D. . . 34273 1 10 D. Phoenix D. A. . . 34273 1 11 J. Mason J. A. . . 34273 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34273 _Assembly.ID 1 _Assembly.Name temporinB_L1FK _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34273 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34273 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name temporinB_L1FK _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 ; FLPIVGLLKSLLK ; _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 13 _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 1442.870 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Analogue of the antimicrobial peptide temporin B obtained from a computational statistical model designed to predict the toxicity of the peptide as well as the antimicrobial activity. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 34273 1 2 . LEU . 34273 1 3 . PRO . 34273 1 4 . ILE . 34273 1 5 . VAL . 34273 1 6 . GLY . 34273 1 7 . LEU . 34273 1 8 . LEU . 34273 1 9 . LYS . 34273 1 10 . SER . 34273 1 11 . LEU . 34273 1 12 . LEU . 34273 1 13 . LYS . 34273 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PHE 1 1 34273 1 . LEU 2 2 34273 1 . PRO 3 3 34273 1 . ILE 4 4 34273 1 . VAL 5 5 34273 1 . GLY 6 6 34273 1 . LEU 7 7 34273 1 . LEU 8 8 34273 1 . LYS 9 9 34273 1 . SER 10 10 34273 1 . LEU 11 11 34273 1 . LEU 12 12 34273 1 . LYS 13 13 34273 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 34273 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34273 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 34273 _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' . . . . . . . . . . . . . . . 'Analogue of temporin B peptide from Rana temporary' 34273 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34273 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 100 mM U-98% 2H deuterated sodium dodecyl sulphate (d-25), 2 mM temporinB_L1FK, 0.05 % w/w 2H 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, 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 'deuterated sodium dodecyl sulphate (d-25)' 'U-98% 2H' . . . . . . 100 . . mM . . . . 34273 1 2 temporinB_L1FK 'natural abundance' 1 $assembly 1 $entity_1 . . 2 . . mM . . . . 34273 1 3 '3-(trimethylsilyl)propionic-2,2,3,3-d4 acid' 2H . . . . . . 0.05 . . '% w/w' . . . . 34273 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 34273 _Sample_condition_list.ID 1 _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 7.0 . pH 34273 1 pressure 1 . atm 34273 1 temperature 298 . K 34273 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34273 _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' . . 34273 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34273 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34273 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34273 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34273 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34273 _Software.ID 3 _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' . . 34273 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34273 3 'structure calculation' 34273 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34273 _Software.ID 4 _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' . . 34273 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 34273 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 34273 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 34273 _NMR_spectrometer_list.ID 1 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 . 500 . . . 34273 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 34273 _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 . . . . . . . . . . . . . . . . 34273 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34273 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 34273 _Chem_shift_reference.ID 1 _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 . . . . . 34273 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 34273 _Assigned_chem_shift_list.ID 1 _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' . . . 34273 1 2 '2D 1H-1H NOESY' . . . 34273 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PHE HA H 1 4.476 0.020 . . . . . . A 1 PHE HA . 34273 1 2 . 1 1 1 1 PHE HB2 H 1 3.231 0.020 . . . . . . A 1 PHE HB2 . 34273 1 3 . 1 1 1 1 PHE HB3 H 1 3.231 0.020 . . . . . . A 1 PHE HB3 . 34273 1 4 . 1 1 2 2 LEU H H 1 7.671 0.020 . . . . . . A 2 LEU H . 34273 1 5 . 1 1 2 2 LEU HA H 1 4.566 0.020 . . . . . . A 2 LEU HA . 34273 1 6 . 1 1 2 2 LEU HB2 H 1 1.645 0.020 . . . . . . A 2 LEU HB2 . 34273 1 7 . 1 1 2 2 LEU HB3 H 1 1.645 0.020 . . . . . . A 2 LEU HB3 . 34273 1 8 . 1 1 2 2 LEU HG H 1 1.545 0.020 . . . . . . A 2 LEU HG . 34273 1 9 . 1 1 3 3 PRO HA H 1 4.572 0.020 . . . . . . A 3 PRO HA . 34273 1 10 . 1 1 3 3 PRO HB2 H 1 2.270 0.020 . . . . . . A 3 PRO HB2 . 34273 1 11 . 1 1 3 3 PRO HB3 H 1 2.202 0.020 . . . . . . A 3 PRO HB3 . 34273 1 12 . 1 1 3 3 PRO HG2 H 1 2.105 0.020 . . . . . . A 3 PRO HG2 . 34273 1 13 . 1 1 3 3 PRO HG3 H 1 2.105 0.020 . . . . . . A 3 PRO HG3 . 34273 1 14 . 1 1 3 3 PRO HD2 H 1 3.832 0.020 . . . . . . A 3 PRO HD2 . 34273 1 15 . 1 1 3 3 PRO HD3 H 1 3.832 0.020 . . . . . . A 3 PRO HD3 . 34273 1 16 . 1 1 4 4 ILE H H 1 8.287 0.020 . . . . . . A 4 ILE H . 34273 1 17 . 1 1 4 4 ILE HA H 1 3.996 0.020 . . . . . . A 4 ILE HA . 34273 1 18 . 1 1 4 4 ILE HB H 1 2.065 0.020 . . . . . . A 4 ILE HB . 34273 1 19 . 1 1 4 4 ILE HG12 H 1 1.549 0.020 . . . . . . A 4 ILE HG12 . 34273 1 20 . 1 1 4 4 ILE HG13 H 1 1.344 0.020 . . . . . . A 4 ILE HG13 . 34273 1 21 . 1 1 4 4 ILE HG21 H 1 0.942 0.020 . . . . . . A 4 ILE HG21 . 34273 1 22 . 1 1 4 4 ILE HG22 H 1 0.942 0.020 . . . . . . A 4 ILE HG22 . 34273 1 23 . 1 1 4 4 ILE HG23 H 1 0.942 0.020 . . . . . . A 4 ILE HG23 . 34273 1 24 . 1 1 5 5 VAL H H 1 7.803 0.020 . . . . . . A 5 VAL H . 34273 1 25 . 1 1 5 5 VAL HA H 1 3.564 0.020 . . . . . . A 5 VAL HA . 34273 1 26 . 1 1 5 5 VAL HB H 1 2.241 0.020 . . . . . . A 5 VAL HB . 34273 1 27 . 1 1 5 5 VAL HG11 H 1 1.086 0.020 . . . . . . A 5 VAL HG11 . 34273 1 28 . 1 1 5 5 VAL HG12 H 1 1.086 0.020 . . . . . . A 5 VAL HG12 . 34273 1 29 . 1 1 5 5 VAL HG13 H 1 1.086 0.020 . . . . . . A 5 VAL HG13 . 34273 1 30 . 1 1 5 5 VAL HG21 H 1 0.935 0.020 . . . . . . A 5 VAL HG21 . 34273 1 31 . 1 1 5 5 VAL HG22 H 1 0.935 0.020 . . . . . . A 5 VAL HG22 . 34273 1 32 . 1 1 5 5 VAL HG23 H 1 0.935 0.020 . . . . . . A 5 VAL HG23 . 34273 1 33 . 1 1 6 6 GLY H H 1 7.936 0.020 . . . . . . A 6 GLY H . 34273 1 34 . 1 1 6 6 GLY HA3 H 1 3.955 0.020 . . . . . . A 6 GLY HA3 . 34273 1 35 . 1 1 7 7 LEU H H 1 7.767 0.020 . . . . . . A 7 LEU H . 34273 1 36 . 1 1 7 7 LEU HA H 1 4.211 0.020 . . . . . . A 7 LEU HA . 34273 1 37 . 1 1 7 7 LEU HB2 H 1 1.811 0.020 . . . . . . A 7 LEU HB2 . 34273 1 38 . 1 1 7 7 LEU HB3 H 1 1.811 0.020 . . . . . . A 7 LEU HB3 . 34273 1 39 . 1 1 7 7 LEU HG H 1 1.614 0.020 . . . . . . A 7 LEU HG . 34273 1 40 . 1 1 7 7 LEU HD11 H 1 0.930 0.020 . . . . . . A 7 LEU HD11 . 34273 1 41 . 1 1 7 7 LEU HD12 H 1 0.930 0.020 . . . . . . A 7 LEU HD12 . 34273 1 42 . 1 1 7 7 LEU HD13 H 1 0.930 0.020 . . . . . . A 7 LEU HD13 . 34273 1 43 . 1 1 7 7 LEU HD21 H 1 0.930 0.020 . . . . . . A 7 LEU HD21 . 34273 1 44 . 1 1 7 7 LEU HD22 H 1 0.930 0.020 . . . . . . A 7 LEU HD22 . 34273 1 45 . 1 1 7 7 LEU HD23 H 1 0.930 0.020 . . . . . . A 7 LEU HD23 . 34273 1 46 . 1 1 8 8 LEU H H 1 8.264 0.020 . . . . . . A 8 LEU H . 34273 1 47 . 1 1 8 8 LEU HA H 1 4.013 0.020 . . . . . . A 8 LEU HA . 34273 1 48 . 1 1 8 8 LEU HB2 H 1 1.939 0.020 . . . . . . A 8 LEU HB2 . 34273 1 49 . 1 1 8 8 LEU HB3 H 1 1.939 0.020 . . . . . . A 8 LEU HB3 . 34273 1 50 . 1 1 8 8 LEU HG H 1 1.531 0.020 . . . . . . A 8 LEU HG . 34273 1 51 . 1 1 9 9 LYS H H 1 8.460 0.020 . . . . . . A 9 LYS H . 34273 1 52 . 1 1 9 9 LYS HA H 1 3.865 0.020 . . . . . . A 9 LYS HA . 34273 1 53 . 1 1 9 9 LYS HB2 H 1 1.896 0.020 . . . . . . A 9 LYS HB2 . 34273 1 54 . 1 1 9 9 LYS HB3 H 1 1.896 0.020 . . . . . . A 9 LYS HB3 . 34273 1 55 . 1 1 9 9 LYS HG2 H 1 1.407 0.020 . . . . . . A 9 LYS HG2 . 34273 1 56 . 1 1 9 9 LYS HG3 H 1 1.407 0.020 . . . . . . A 9 LYS HG3 . 34273 1 57 . 1 1 9 9 LYS HD2 H 1 1.661 0.020 . . . . . . A 9 LYS HD2 . 34273 1 58 . 1 1 9 9 LYS HD3 H 1 1.661 0.020 . . . . . . A 9 LYS HD3 . 34273 1 59 . 1 1 9 9 LYS HE2 H 1 2.914 0.020 . . . . . . A 9 LYS HE2 . 34273 1 60 . 1 1 9 9 LYS HE3 H 1 2.914 0.020 . . . . . . A 9 LYS HE3 . 34273 1 61 . 1 1 9 9 LYS HZ1 H 1 7.474 0.020 . . . . . . A 9 LYS HZ1 . 34273 1 62 . 1 1 9 9 LYS HZ2 H 1 7.474 0.020 . . . . . . A 9 LYS HZ2 . 34273 1 63 . 1 1 9 9 LYS HZ3 H 1 7.474 0.020 . . . . . . A 9 LYS HZ3 . 34273 1 64 . 1 1 10 10 SER H H 1 7.783 0.020 . . . . . . A 10 SER H . 34273 1 65 . 1 1 10 10 SER HA H 1 4.232 0.020 . . . . . . A 10 SER HA . 34273 1 66 . 1 1 10 10 SER HB2 H 1 4.053 0.020 . . . . . . A 10 SER HB2 . 34273 1 67 . 1 1 10 10 SER HB3 H 1 4.053 0.020 . . . . . . A 10 SER HB3 . 34273 1 68 . 1 1 11 11 LEU HA H 1 4.022 0.020 . . . . . . A 11 LEU HA . 34273 1 69 . 1 1 11 11 LEU HD11 H 1 0.868 0.020 . . . . . . A 11 LEU HD11 . 34273 1 70 . 1 1 11 11 LEU HD12 H 1 0.868 0.020 . . . . . . A 11 LEU HD12 . 34273 1 71 . 1 1 11 11 LEU HD13 H 1 0.868 0.020 . . . . . . A 11 LEU HD13 . 34273 1 72 . 1 1 11 11 LEU HD21 H 1 0.868 0.020 . . . . . . A 11 LEU HD21 . 34273 1 73 . 1 1 11 11 LEU HD22 H 1 0.868 0.020 . . . . . . A 11 LEU HD22 . 34273 1 74 . 1 1 11 11 LEU HD23 H 1 0.868 0.020 . . . . . . A 11 LEU HD23 . 34273 1 75 . 1 1 12 12 LEU HA H 1 4.244 0.020 . . . . . . A 12 LEU HA . 34273 1 76 . 1 1 12 12 LEU HB2 H 1 1.930 0.020 . . . . . . A 12 LEU HB2 . 34273 1 77 . 1 1 12 12 LEU HB3 H 1 1.930 0.020 . . . . . . A 12 LEU HB3 . 34273 1 78 . 1 1 13 13 LYS H H 1 7.874 0.020 . . . . . . A 13 LYS H . 34273 1 79 . 1 1 13 13 LYS HA H 1 4.233 0.020 . . . . . . A 13 LYS HA . 34273 1 80 . 1 1 13 13 LYS HB2 H 1 1.887 0.020 . . . . . . A 13 LYS HB2 . 34273 1 81 . 1 1 13 13 LYS HB3 H 1 1.887 0.020 . . . . . . A 13 LYS HB3 . 34273 1 82 . 1 1 13 13 LYS HG2 H 1 1.569 0.020 . . . . . . A 13 LYS HG2 . 34273 1 83 . 1 1 13 13 LYS HG3 H 1 1.487 0.020 . . . . . . A 13 LYS HG3 . 34273 1 84 . 1 1 13 13 LYS HD2 H 1 1.701 0.020 . . . . . . A 13 LYS HD2 . 34273 1 85 . 1 1 13 13 LYS HD3 H 1 1.701 0.020 . . . . . . A 13 LYS HD3 . 34273 1 86 . 1 1 13 13 LYS HE2 H 1 3.027 0.020 . . . . . . A 13 LYS HE2 . 34273 1 87 . 1 1 13 13 LYS HE3 H 1 3.027 0.020 . . . . . . A 13 LYS HE3 . 34273 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 34273 _Spectral_peak_list.ID 1 _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.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 * 36 637.581 1049.778 0.522 19.879 7.804 4.579 3902.908 2290.175 3.153 11.631 12.336 45.506 637 638 1045 1054 -1.240544e+05 +1.224700e+04 -2.089631e+06 0.00002 1 None 28 1 38 576.283 1051.256 0.084 5.164 8.283 4.568 4142.741 2284.394 3.115 13.183 12.187 51.578 574 578 1042 1060 -6.015179e+05 +1.200882e+04 -2.449153e+07 0.00000 1 None 30 1 45 653.337 1062.535 0.148 14.466 7.681 4.479 3841.264 2240.266 3.093 15.438 12.100 60.400 652 655 1052 1073 -3.694309e+05 +1.210639e+04 -2.331462e+07 0.00000 1 None 33 4 63 554.393 1073.866 0.247 43.993 8.455 4.391 4228.384 2195.932 1.986 11.599 7.771 45.381 554 555 1071 1076 -1.037707e+05 +1.318988e+04 -1.010654e+06 0.00547 2 None 42 1 86 554.046 1096.557 0.113 40.367 8.457 4.213 4229.742 2107.151 1.705 13.394 6.670 52.403 554 554 1094 1099 -9.872121e+04 +1.205309e+04 -5.548124e+05 0.02061 2 None 49 1 92 579.278 1099.153 0.080 6.429 8.260 4.193 4131.021 2096.995 2.311 11.270 9.044 44.094 578 580 1093 1106 -3.463557e+05 +1.225442e+04 -7.365291e+06 0.00000 1 None 50 1 107 553.916 1121.819 0.050 8.421 8.458 4.016 4230.250 2008.316 2.036 12.744 7.965 49.862 553 555 1115 1131 -3.251592e+05 +1.195649e+04 -7.934406e+06 0.00000 3 None 56 8 112 634.182 1122.734 0.170 8.539 7.830 4.008 3916.210 2004.733 4.079 14.452 15.960 56.545 633 637 1113 1133 +4.282652e+05 +1.184505e+04 +2.773215e+07 0.00000 1 None 27 38 138 640.853 1142.429 0.055 14.272 7.778 3.854 3890.108 1927.677 2.335 16.170 9.136 63.264 640 642 1131 1153 -4.113692e+05 +1.195978e+04 -1.739072e+07 0.00000 3 None 27 38 144 576.118 1146.812 0.151 19.735 8.285 3.820 4143.384 1910.528 2.497 13.899 9.768 54.379 575 577 1137 1154 -1.644300e+05 +1.186480e+04 -5.299444e+06 0.00000 3 None 58 6 145 629.958 1149.005 0.030 9.227 7.863 3.803 3932.736 1901.950 2.201 18.708 8.610 73.196 629 631 1136 1162 -6.029794e+05 +1.181760e+04 -2.531985e+07 0.00000 1 None 27 38 150 579.185 1151.000 0.383 4107.427 8.261 3.787 4131.385 1894.144 2.826 42.521 11.059 166.364 579 580 1143 1157 -1.141440e+05 +1.319472e+04 -2.836700e+06 0.00029 2 None 58 6 156 640.329 1155.000 0.108 489.332 7.782 3.756 3892.158 1878.494 2.271 33.746 8.886 132.033 639 641 1131 1167 -2.836501e+05 +1.263484e+04 -2.161301e+07 0.00000 1 None 27 38 167 621.145 1179.401 0.074 13.878 7.932 3.565 3967.216 1783.024 2.662 16.824 10.415 65.824 619 622 1167 1191 -3.946460e+05 +1.185819e+04 -1.785635e+07 0.00000 1 None 27 38 168 553.996 1179.904 0.042 15.682 8.458 3.561 4229.938 1781.057 1.788 16.637 6.996 65.091 553 555 1170 1189 -2.858948e+05 +1.189775e+04 -7.002440e+06 0.00000 1 None 56 8 169 579.617 1180.660 0.105 15.639 8.257 3.555 4129.697 1778.098 2.361 13.884 9.237 54.320 579 581 1172 1191 -3.281468e+05 +1.254179e+04 -9.480742e+06 0.00000 1 None 74 1 179 630.180 1181.548 0.070 456.919 7.862 3.548 3931.867 1774.623 1.795 31.363 7.023 122.710 630 631 1160 1200 -2.099763e+05 +1.231188e+04 -1.072989e+07 0.00000 1 None 27 38 206 652.868 1224.060 1.060 23.632 7.684 3.216 3843.098 1608.297 5.326 12.674 20.836 49.587 652 656 1220 1228 -1.088342e+05 +1.183894e+04 -5.616032e+06 0.00002 1 None 93 2 286 620.895 1351.551 0.054 8.213 7.934 2.218 3968.195 1109.488 2.720 14.829 10.644 58.020 619 622 1342 1363 -5.372779e+05 +1.187434e+04 -2.167278e+07 0.00000 1 None 141 3 288 576.547 1352.710 0.154 15.491 8.281 2.209 4141.707 1104.953 2.136 12.114 8.356 47.398 575 577 1347 1362 -2.046508e+05 +1.301817e+04 -6.169846e+06 0.00000 3 None 125 19 296 637.963 1374.375 0.069 11.427 7.801 2.040 3901.418 1020.187 2.866 16.479 11.215 64.473 636 639 1362 1386 -4.466855e+05 +1.182086e+04 -2.329667e+07 0.00000 1 None 119 32 340 579.610 1411.144 0.031 16.937 8.257 1.752 4129.723 876.327 2.294 31.148 8.977 121.865 578 581 1388 1434 -1.055784e+06 +1.250719e+04 -1.209027e+08 0.00000 3 None 125 19 349 629.807 1428.455 0.021 7.567 7.865 1.617 3933.326 808.600 2.548 21.481 9.971 84.043 628 631 1413 1443 -1.344106e+06 +1.193544e+04 -8.509458e+07 0.00000 1 None 119 32 472 554.371 577.661 0.104 52.928 8.455 8.273 4228.471 4137.338 1.937 16.767 7.579 65.601 553 555 571 583 -1.280503e+06 +2.164450e+04 +0.000000e+00 0.00000 1 None 229 2 473 553.961 639.644 0.104 52.928 8.458 7.788 4230.076 3894.829 1.937 16.767 7.579 65.601 552 554 633 645 -1.075318e+06 +2.164450e+04 +0.000000e+00 0.00000 1 None 229 2 474 580.016 631.847 0.104 52.928 8.254 7.849 4128.133 3925.333 1.937 16.767 7.579 65.601 579 581 625 637 -9.584397e+05 +2.164450e+04 +0.000000e+00 0.00000 1 None 230 1 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 8012.821 Hz . . . 4.773 . . 34273 1 2 . . H 1 HN . 'not observed' 8012.821 Hz . . . 4.773 . . 34273 1 stop_ save_