data_34649 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34649 _Entry.Title ; SOLUTION NMR STRUCTURE OF PALUSTRIN-CA IN 50% TRIFLUOROETHANOL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-13 _Entry.Accession_date 2021-07-13 _Entry.Last_release_date 2021-08-04 _Entry.Original_release_date 2021-08-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 P. Timmons P. B. . . 34649 2 C. Hewage C. M. . . 34649 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34649 Palustrin-Ca . 34649 'alpha helix' . 34649 'anticancer peptide' . 34649 'antimicrobial peptide' . 34649 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34649 spectral_peak_list 1 34649 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 225 34649 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 . . 2021-11-28 . original BMRB . 34649 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7P4X 'BMRB Entry Tracking System' 34649 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34649 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34789753 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformation and membrane interaction studies of the potent antimicrobial and anticancer peptide palustrin-Ca ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 22468 _Citation.Page_last 22468 _Citation.Year 2021 _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 P. Timmons P. B. . . 34649 1 2 C. Hewage C. M. . . 34649 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34649 _Assembly.ID 1 _Assembly.Name 'Palustrin-Ca antimicrobial peptide' _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 . . . . . . 34649 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34649 _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 ; GFLDIIKDTGKEFAVKILNN LKCKLAGGCPP ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3308.974 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34649 1 2 . PHE . 34649 1 3 . LEU . 34649 1 4 . ASP . 34649 1 5 . ILE . 34649 1 6 . ILE . 34649 1 7 . LYS . 34649 1 8 . ASP . 34649 1 9 . THR . 34649 1 10 . GLY . 34649 1 11 . LYS . 34649 1 12 . GLU . 34649 1 13 . PHE . 34649 1 14 . ALA . 34649 1 15 . VAL . 34649 1 16 . LYS . 34649 1 17 . ILE . 34649 1 18 . LEU . 34649 1 19 . ASN . 34649 1 20 . ASN . 34649 1 21 . LEU . 34649 1 22 . LYS . 34649 1 23 . CYS . 34649 1 24 . LYS . 34649 1 25 . LEU . 34649 1 26 . ALA . 34649 1 27 . GLY . 34649 1 28 . GLY . 34649 1 29 . CYS . 34649 1 30 . PRO . 34649 1 31 . PRO . 34649 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 34649 1 . PHE 2 2 34649 1 . LEU 3 3 34649 1 . ASP 4 4 34649 1 . ILE 5 5 34649 1 . ILE 6 6 34649 1 . LYS 7 7 34649 1 . ASP 8 8 34649 1 . THR 9 9 34649 1 . GLY 10 10 34649 1 . LYS 11 11 34649 1 . GLU 12 12 34649 1 . PHE 13 13 34649 1 . ALA 14 14 34649 1 . VAL 15 15 34649 1 . LYS 16 16 34649 1 . ILE 17 17 34649 1 . LEU 18 18 34649 1 . ASN 19 19 34649 1 . ASN 20 20 34649 1 . LEU 21 21 34649 1 . LYS 22 22 34649 1 . CYS 23 23 34649 1 . LYS 24 24 34649 1 . LEU 25 25 34649 1 . ALA 26 26 34649 1 . GLY 27 27 34649 1 . GLY 28 28 34649 1 . CYS 29 29 34649 1 . PRO 30 30 34649 1 . PRO 31 31 34649 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 34649 _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 . 8400 organism . 'Lithobates catesbeianus' 'American bullfrog, Rana catesbeiana' . . Eukaryota Metazoa Lithobates catesbeianus . . . . . . . . . . . . . 34649 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 34649 _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' . . . . . . . . . . . . . . . . 34649 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34649 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.27 mM NA- Palustrin-Ca, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 Palustrin-Ca 'natural abundance' . . 1 $entity_1 . . 2.27 . . mM . . . . 34649 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 34649 _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 'ionic strength' 0 . mM 34649 1 pH 7.0 . pH 34649 1 pressure 1 . atm 34649 1 temperature 298 . K 34649 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34649 _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' . . 34649 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34649 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34649 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'National Magnetic Resonance Facility at Madison' . . 34649 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34649 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34649 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34649 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34649 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34649 _Software.ID 4 _Software.Type . _Software.Name NAMD _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'NIH CENTER FOR MACROMOLECULAR MODELING & BIOINFORMATICS UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN' . . 34649 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34649 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 34649 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34649 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 34649 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 34649 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34649 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34649 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34649 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34649 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 34649 _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 0.0 internal direct 1.0 . . . . . 34649 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 34649 _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' . . . 34649 1 2 '2D 1H-1H NOESY' . . . 34649 1 3 '2D 1H-13C HSQC' . . . 34649 1 4 '2D 1H-15N HSQC' . . . 34649 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 4.101 0.011 . . . . . . A 1 GLY HA2 . 34649 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.926 0.012 . . . . . . A 1 GLY HA3 . 34649 1 3 . 1 . 1 2 2 PHE H H 1 8.711 0.002 . 1 . . . . A 2 PHE H . 34649 1 4 . 1 . 1 2 2 PHE HA H 1 4.421 0.002 . 1 . . . . A 2 PHE HA . 34649 1 5 . 1 . 1 2 2 PHE HB2 H 1 3.240 0.002 . . . . . . A 2 PHE HB2 . 34649 1 6 . 1 . 1 2 2 PHE HB3 H 1 3.075 0.001 . . . . . . A 2 PHE HB3 . 34649 1 7 . 1 . 1 2 2 PHE HD1 H 1 7.235 0.002 . . . . . . A 2 PHE HD1 . 34649 1 8 . 1 . 1 2 2 PHE HD2 H 1 7.235 0.002 . . . . . . A 2 PHE HD2 . 34649 1 9 . 1 . 1 2 2 PHE HE1 H 1 7.321 0.000 . . . . . . A 2 PHE HE1 . 34649 1 10 . 1 . 1 2 2 PHE HE2 H 1 7.321 0.000 . . . . . . A 2 PHE HE2 . 34649 1 11 . 1 . 1 3 3 LEU H H 1 8.185 0.002 . 1 . . . . A 3 LEU H . 34649 1 12 . 1 . 1 3 3 LEU HA H 1 4.059 0.002 . 1 . . . . A 3 LEU HA . 34649 1 13 . 1 . 1 3 3 LEU HB2 H 1 1.683 0.005 . . . . . . A 3 LEU HB2 . 34649 1 14 . 1 . 1 3 3 LEU HB3 H 1 1.569 0.000 . . . . . . A 3 LEU HB3 . 34649 1 15 . 1 . 1 3 3 LEU HG H 1 1.634 0.001 . 1 . . . . A 3 LEU HG . 34649 1 16 . 1 . 1 3 3 LEU HD11 H 1 0.972 0.001 . . . . . . A 3 LEU HD11 . 34649 1 17 . 1 . 1 3 3 LEU HD12 H 1 0.972 0.001 . . . . . . A 3 LEU HD12 . 34649 1 18 . 1 . 1 3 3 LEU HD13 H 1 0.972 0.001 . . . . . . A 3 LEU HD13 . 34649 1 19 . 1 . 1 3 3 LEU HD21 H 1 0.920 0.000 . . . . . . A 3 LEU HD21 . 34649 1 20 . 1 . 1 3 3 LEU HD22 H 1 0.920 0.000 . . . . . . A 3 LEU HD22 . 34649 1 21 . 1 . 1 3 3 LEU HD23 H 1 0.920 0.000 . . . . . . A 3 LEU HD23 . 34649 1 22 . 1 . 1 4 4 ASP H H 1 7.573 0.004 . 1 . . . . A 4 ASP H . 34649 1 23 . 1 . 1 4 4 ASP HA H 1 4.356 0.002 . 1 . . . . A 4 ASP HA . 34649 1 24 . 1 . 1 4 4 ASP HB2 H 1 2.880 0.001 . . . . . . A 4 ASP HB2 . 34649 1 25 . 1 . 1 4 4 ASP HB3 H 1 2.777 0.002 . . . . . . A 4 ASP HB3 . 34649 1 26 . 1 . 1 5 5 ILE H H 1 7.482 0.001 . 1 . . . . A 5 ILE H . 34649 1 27 . 1 . 1 5 5 ILE HA H 1 3.836 0.002 . 1 . . . . A 5 ILE HA . 34649 1 28 . 1 . 1 5 5 ILE HB H 1 2.064 0.004 . 1 . . . . A 5 ILE HB . 34649 1 29 . 1 . 1 5 5 ILE HG12 H 1 1.251 0.006 . . . . . . A 5 ILE HG12 . 34649 1 30 . 1 . 1 5 5 ILE HG13 H 1 1.251 0.006 . . . . . . A 5 ILE HG13 . 34649 1 31 . 1 . 1 5 5 ILE HG21 H 1 0.917 0.001 . 1 . . . . A 5 ILE HG21 . 34649 1 32 . 1 . 1 5 5 ILE HG22 H 1 0.917 0.001 . 1 . . . . A 5 ILE HG22 . 34649 1 33 . 1 . 1 5 5 ILE HG23 H 1 0.917 0.001 . 1 . . . . A 5 ILE HG23 . 34649 1 34 . 1 . 1 5 5 ILE HD11 H 1 0.922 0.000 . 1 . . . . A 5 ILE HD11 . 34649 1 35 . 1 . 1 5 5 ILE HD12 H 1 0.922 0.000 . 1 . . . . A 5 ILE HD12 . 34649 1 36 . 1 . 1 5 5 ILE HD13 H 1 0.922 0.000 . 1 . . . . A 5 ILE HD13 . 34649 1 37 . 1 . 1 6 6 ILE H H 1 7.761 0.002 . 1 . . . . A 6 ILE H . 34649 1 38 . 1 . 1 6 6 ILE HA H 1 3.731 0.001 . 1 . . . . A 6 ILE HA . 34649 1 39 . 1 . 1 6 6 ILE HB H 1 1.970 0.002 . 1 . . . . A 6 ILE HB . 34649 1 40 . 1 . 1 6 6 ILE HG12 H 1 1.482 0.007 . . . . . . A 6 ILE HG12 . 34649 1 41 . 1 . 1 6 6 ILE HG13 H 1 1.106 0.011 . . . . . . A 6 ILE HG13 . 34649 1 42 . 1 . 1 6 6 ILE HG21 H 1 0.893 0.006 . 1 . . . . A 6 ILE HG21 . 34649 1 43 . 1 . 1 6 6 ILE HG22 H 1 0.893 0.006 . 1 . . . . A 6 ILE HG22 . 34649 1 44 . 1 . 1 6 6 ILE HG23 H 1 0.893 0.006 . 1 . . . . A 6 ILE HG23 . 34649 1 45 . 1 . 1 6 6 ILE HD11 H 1 0.808 0.001 . 1 . . . . A 6 ILE HD11 . 34649 1 46 . 1 . 1 6 6 ILE HD12 H 1 0.808 0.001 . 1 . . . . A 6 ILE HD12 . 34649 1 47 . 1 . 1 6 6 ILE HD13 H 1 0.808 0.001 . 1 . . . . A 6 ILE HD13 . 34649 1 48 . 1 . 1 7 7 LYS H H 1 8.246 0.002 . 1 . . . . A 7 LYS H . 34649 1 49 . 1 . 1 7 7 LYS HA H 1 4.085 0.001 . 1 . . . . A 7 LYS HA . 34649 1 50 . 1 . 1 7 7 LYS HB2 H 1 1.939 0.003 . . . . . . A 7 LYS HB2 . 34649 1 51 . 1 . 1 7 7 LYS HB3 H 1 1.939 0.003 . . . . . . A 7 LYS HB3 . 34649 1 52 . 1 . 1 7 7 LYS HG2 H 1 1.666 0.001 . . . . . . A 7 LYS HG2 . 34649 1 53 . 1 . 1 7 7 LYS HG3 H 1 1.486 0.000 . . . . . . A 7 LYS HG3 . 34649 1 54 . 1 . 1 7 7 LYS HD2 H 1 1.733 0.001 . . . . . . A 7 LYS HD2 . 34649 1 55 . 1 . 1 7 7 LYS HD3 H 1 1.733 0.001 . . . . . . A 7 LYS HD3 . 34649 1 56 . 1 . 1 7 7 LYS HE2 H 1 2.980 0.002 . . . . . . A 7 LYS HE2 . 34649 1 57 . 1 . 1 7 7 LYS HE3 H 1 2.980 0.002 . . . . . . A 7 LYS HE3 . 34649 1 58 . 1 . 1 8 8 ASP H H 1 8.452 0.001 . 1 . . . . A 8 ASP H . 34649 1 59 . 1 . 1 8 8 ASP HA H 1 4.603 0.002 . 1 . . . . A 8 ASP HA . 34649 1 60 . 1 . 1 8 8 ASP HB2 H 1 3.075 0.007 . . . . . . A 8 ASP HB2 . 34649 1 61 . 1 . 1 8 8 ASP HB3 H 1 2.941 0.010 . . . . . . A 8 ASP HB3 . 34649 1 62 . 1 . 1 9 9 THR H H 1 8.219 0.003 . 1 . . . . A 9 THR H . 34649 1 63 . 1 . 1 9 9 THR HA H 1 4.351 0.002 . 1 . . . . A 9 THR HA . 34649 1 64 . 1 . 1 9 9 THR HB H 1 4.136 0.002 . 1 . . . . A 9 THR HB . 34649 1 65 . 1 . 1 9 9 THR HG21 H 1 1.293 0.001 . 1 . . . . A 9 THR HG21 . 34649 1 66 . 1 . 1 9 9 THR HG22 H 1 1.293 0.001 . 1 . . . . A 9 THR HG22 . 34649 1 67 . 1 . 1 9 9 THR HG23 H 1 1.293 0.001 . 1 . . . . A 9 THR HG23 . 34649 1 68 . 1 . 1 10 10 GLY H H 1 8.254 0.002 . 1 . . . . A 10 GLY H . 34649 1 69 . 1 . 1 10 10 GLY HA2 H 1 3.998 0.001 . . . . . . A 10 GLY HA2 . 34649 1 70 . 1 . 1 10 10 GLY HA3 H 1 3.998 0.001 . . . . . . A 10 GLY HA3 . 34649 1 71 . 1 . 1 11 11 LYS H H 1 7.971 0.002 . 1 . . . . A 11 LYS H . 34649 1 72 . 1 . 1 11 11 LYS HA H 1 4.198 0.003 . 1 . . . . A 11 LYS HA . 34649 1 73 . 1 . 1 11 11 LYS HB2 H 1 2.005 0.002 . . . . . . A 11 LYS HB2 . 34649 1 74 . 1 . 1 11 11 LYS HB3 H 1 2.005 0.002 . . . . . . A 11 LYS HB3 . 34649 1 75 . 1 . 1 11 11 LYS HG2 H 1 1.655 0.005 . . . . . . A 11 LYS HG2 . 34649 1 76 . 1 . 1 11 11 LYS HG3 H 1 1.525 0.009 . . . . . . A 11 LYS HG3 . 34649 1 77 . 1 . 1 11 11 LYS HD2 H 1 1.764 0.002 . . . . . . A 11 LYS HD2 . 34649 1 78 . 1 . 1 11 11 LYS HD3 H 1 1.764 0.002 . . . . . . A 11 LYS HD3 . 34649 1 79 . 1 . 1 11 11 LYS HE2 H 1 3.021 0.001 . . . . . . A 11 LYS HE2 . 34649 1 80 . 1 . 1 11 11 LYS HE3 H 1 3.005 0.000 . . . . . . A 11 LYS HE3 . 34649 1 81 . 1 . 1 12 12 GLU H H 1 8.070 0.002 . 1 . . . . A 12 GLU H . 34649 1 82 . 1 . 1 12 12 GLU HA H 1 4.056 0.003 . 1 . . . . A 12 GLU HA . 34649 1 83 . 1 . 1 12 12 GLU HB2 H 1 2.288 0.001 . . . . . . A 12 GLU HB2 . 34649 1 84 . 1 . 1 12 12 GLU HB3 H 1 2.172 0.001 . . . . . . A 12 GLU HB3 . 34649 1 85 . 1 . 1 12 12 GLU HG2 H 1 2.606 0.000 . . . . . . A 12 GLU HG2 . 34649 1 86 . 1 . 1 12 12 GLU HG3 H 1 2.457 0.003 . . . . . . A 12 GLU HG3 . 34649 1 87 . 1 . 1 13 13 PHE H H 1 8.226 0.002 . 1 . . . . A 13 PHE H . 34649 1 88 . 1 . 1 13 13 PHE HA H 1 4.348 0.003 . 1 . . . . A 13 PHE HA . 34649 1 89 . 1 . 1 13 13 PHE HB2 H 1 3.272 0.002 . . . . . . A 13 PHE HB2 . 34649 1 90 . 1 . 1 13 13 PHE HB3 H 1 3.272 0.002 . . . . . . A 13 PHE HB3 . 34649 1 91 . 1 . 1 13 13 PHE HD1 H 1 7.277 0.000 . . . . . . A 13 PHE HD1 . 34649 1 92 . 1 . 1 13 13 PHE HD2 H 1 7.277 0.000 . . . . . . A 13 PHE HD2 . 34649 1 93 . 1 . 1 13 13 PHE HE1 H 1 7.291 0.000 . . . . . . A 13 PHE HE1 . 34649 1 94 . 1 . 1 13 13 PHE HE2 H 1 7.291 0.000 . . . . . . A 13 PHE HE2 . 34649 1 95 . 1 . 1 14 14 ALA H H 1 8.014 0.002 . 1 . . . . A 14 ALA H . 34649 1 96 . 1 . 1 14 14 ALA HA H 1 4.035 0.003 . 1 . . . . A 14 ALA HA . 34649 1 97 . 1 . 1 14 14 ALA HB1 H 1 1.587 0.002 . 1 . . . . A 14 ALA HB1 . 34649 1 98 . 1 . 1 14 14 ALA HB2 H 1 1.587 0.002 . 1 . . . . A 14 ALA HB2 . 34649 1 99 . 1 . 1 14 14 ALA HB3 H 1 1.587 0.002 . 1 . . . . A 14 ALA HB3 . 34649 1 100 . 1 . 1 15 15 VAL H H 1 8.039 0.002 . 1 . . . . A 15 VAL H . 34649 1 101 . 1 . 1 15 15 VAL HA H 1 3.656 0.002 . 1 . . . . A 15 VAL HA . 34649 1 102 . 1 . 1 15 15 VAL HB H 1 2.222 0.001 . 1 . . . . A 15 VAL HB . 34649 1 103 . 1 . 1 15 15 VAL HG11 H 1 1.125 0.001 . . . . . . A 15 VAL HG11 . 34649 1 104 . 1 . 1 15 15 VAL HG12 H 1 1.125 0.001 . . . . . . A 15 VAL HG12 . 34649 1 105 . 1 . 1 15 15 VAL HG13 H 1 1.125 0.001 . . . . . . A 15 VAL HG13 . 34649 1 106 . 1 . 1 15 15 VAL HG21 H 1 0.989 0.001 . . . . . . A 15 VAL HG21 . 34649 1 107 . 1 . 1 15 15 VAL HG22 H 1 0.989 0.001 . . . . . . A 15 VAL HG22 . 34649 1 108 . 1 . 1 15 15 VAL HG23 H 1 0.989 0.001 . . . . . . A 15 VAL HG23 . 34649 1 109 . 1 . 1 16 16 LYS H H 1 7.841 0.001 . 1 . . . . A 16 LYS H . 34649 1 110 . 1 . 1 16 16 LYS HA H 1 4.059 0.002 . 1 . . . . A 16 LYS HA . 34649 1 111 . 1 . 1 16 16 LYS HB2 H 1 2.058 0.004 . . . . . . A 16 LYS HB2 . 34649 1 112 . 1 . 1 16 16 LYS HB3 H 1 1.964 0.003 . . . . . . A 16 LYS HB3 . 34649 1 113 . 1 . 1 16 16 LYS HG2 H 1 1.462 0.003 . . . . . . A 16 LYS HG2 . 34649 1 114 . 1 . 1 16 16 LYS HG3 H 1 1.462 0.003 . . . . . . A 16 LYS HG3 . 34649 1 115 . 1 . 1 16 16 LYS HD2 H 1 1.716 0.002 . . . . . . A 16 LYS HD2 . 34649 1 116 . 1 . 1 16 16 LYS HD3 H 1 1.676 0.000 . . . . . . A 16 LYS HD3 . 34649 1 117 . 1 . 1 16 16 LYS HE2 H 1 3.007 0.000 . . . . . . A 16 LYS HE2 . 34649 1 118 . 1 . 1 16 16 LYS HE3 H 1 2.994 0.001 . . . . . . A 16 LYS HE3 . 34649 1 119 . 1 . 1 17 17 ILE H H 1 8.217 0.003 . 1 . . . . A 17 ILE H . 34649 1 120 . 1 . 1 17 17 ILE HA H 1 3.732 0.002 . 1 . . . . A 17 ILE HA . 34649 1 121 . 1 . 1 17 17 ILE HB H 1 1.979 0.002 . 1 . . . . A 17 ILE HB . 34649 1 122 . 1 . 1 17 17 ILE HG12 H 1 1.499 0.007 . . . . . . A 17 ILE HG12 . 34649 1 123 . 1 . 1 17 17 ILE HG13 H 1 1.071 0.006 . . . . . . A 17 ILE HG13 . 34649 1 124 . 1 . 1 17 17 ILE HG21 H 1 0.888 0.001 . 1 . . . . A 17 ILE HG21 . 34649 1 125 . 1 . 1 17 17 ILE HG22 H 1 0.888 0.001 . 1 . . . . A 17 ILE HG22 . 34649 1 126 . 1 . 1 17 17 ILE HG23 H 1 0.888 0.001 . 1 . . . . A 17 ILE HG23 . 34649 1 127 . 1 . 1 17 17 ILE HD11 H 1 0.725 0.000 . 1 . . . . A 17 ILE HD11 . 34649 1 128 . 1 . 1 17 17 ILE HD12 H 1 0.725 0.000 . 1 . . . . A 17 ILE HD12 . 34649 1 129 . 1 . 1 17 17 ILE HD13 H 1 0.725 0.000 . 1 . . . . A 17 ILE HD13 . 34649 1 130 . 1 . 1 18 18 LEU H H 1 8.561 0.002 . 1 . . . . A 18 LEU H . 34649 1 131 . 1 . 1 18 18 LEU HA H 1 4.132 0.002 . 1 . . . . A 18 LEU HA . 34649 1 132 . 1 . 1 18 18 LEU HB2 H 1 1.925 0.002 . . . . . . A 18 LEU HB2 . 34649 1 133 . 1 . 1 18 18 LEU HB3 H 1 1.925 0.002 . . . . . . A 18 LEU HB3 . 34649 1 134 . 1 . 1 18 18 LEU HG H 1 1.583 0.003 . 1 . . . . A 18 LEU HG . 34649 1 135 . 1 . 1 18 18 LEU HD11 H 1 0.922 0.004 . . . . . . A 18 LEU HD11 . 34649 1 136 . 1 . 1 18 18 LEU HD12 H 1 0.922 0.004 . . . . . . A 18 LEU HD12 . 34649 1 137 . 1 . 1 18 18 LEU HD13 H 1 0.922 0.004 . . . . . . A 18 LEU HD13 . 34649 1 138 . 1 . 1 18 18 LEU HD21 H 1 0.922 0.004 . . . . . . A 18 LEU HD21 . 34649 1 139 . 1 . 1 18 18 LEU HD22 H 1 0.922 0.004 . . . . . . A 18 LEU HD22 . 34649 1 140 . 1 . 1 18 18 LEU HD23 H 1 0.922 0.004 . . . . . . A 18 LEU HD23 . 34649 1 141 . 1 . 1 19 19 ASN H H 1 8.453 0.001 . 1 . . . . A 19 ASN H . 34649 1 142 . 1 . 1 19 19 ASN HA H 1 4.477 0.003 . 1 . . . . A 19 ASN HA . 34649 1 143 . 1 . 1 19 19 ASN HB2 H 1 2.972 0.004 . . . . . . A 19 ASN HB2 . 34649 1 144 . 1 . 1 19 19 ASN HB3 H 1 2.771 0.005 . . . . . . A 19 ASN HB3 . 34649 1 145 . 1 . 1 19 19 ASN HD21 H 1 6.588 0.001 . . . . . . A 19 ASN HD21 . 34649 1 146 . 1 . 1 19 19 ASN HD22 H 1 6.588 0.001 . . . . . . A 19 ASN HD22 . 34649 1 147 . 1 . 1 20 20 ASN H H 1 8.063 0.003 . 1 . . . . A 20 ASN H . 34649 1 148 . 1 . 1 20 20 ASN HA H 1 4.521 0.002 . 1 . . . . A 20 ASN HA . 34649 1 149 . 1 . 1 20 20 ASN HB2 H 1 3.051 0.003 . . . . . . A 20 ASN HB2 . 34649 1 150 . 1 . 1 20 20 ASN HB3 H 1 2.831 0.003 . . . . . . A 20 ASN HB3 . 34649 1 151 . 1 . 1 20 20 ASN HD21 H 1 6.789 0.001 . . . . . . A 20 ASN HD21 . 34649 1 152 . 1 . 1 20 20 ASN HD22 H 1 6.789 0.001 . . . . . . A 20 ASN HD22 . 34649 1 153 . 1 . 1 21 21 LEU H H 1 8.477 0.001 . 1 . . . . A 21 LEU H . 34649 1 154 . 1 . 1 21 21 LEU HA H 1 4.134 0.002 . 1 . . . . A 21 LEU HA . 34649 1 155 . 1 . 1 21 21 LEU HB2 H 1 1.919 0.001 . . . . . . A 21 LEU HB2 . 34649 1 156 . 1 . 1 21 21 LEU HB3 H 1 1.844 0.002 . . . . . . A 21 LEU HB3 . 34649 1 157 . 1 . 1 21 21 LEU HG H 1 1.781 0.002 . 1 . . . . A 21 LEU HG . 34649 1 158 . 1 . 1 21 21 LEU HD11 H 1 0.948 0.001 . . . . . . A 21 LEU HD11 . 34649 1 159 . 1 . 1 21 21 LEU HD12 H 1 0.948 0.001 . . . . . . A 21 LEU HD12 . 34649 1 160 . 1 . 1 21 21 LEU HD13 H 1 0.948 0.001 . . . . . . A 21 LEU HD13 . 34649 1 161 . 1 . 1 21 21 LEU HD21 H 1 0.914 0.002 . . . . . . A 21 LEU HD21 . 34649 1 162 . 1 . 1 21 21 LEU HD22 H 1 0.914 0.002 . . . . . . A 21 LEU HD22 . 34649 1 163 . 1 . 1 21 21 LEU HD23 H 1 0.914 0.002 . . . . . . A 21 LEU HD23 . 34649 1 164 . 1 . 1 22 22 LYS H H 1 8.395 0.002 . 1 . . . . A 22 LYS H . 34649 1 165 . 1 . 1 22 22 LYS HA H 1 3.944 0.002 . 1 . . . . A 22 LYS HA . 34649 1 166 . 1 . 1 22 22 LYS HB2 H 1 2.003 0.005 . . . . . . A 22 LYS HB2 . 34649 1 167 . 1 . 1 22 22 LYS HB3 H 1 2.003 0.005 . . . . . . A 22 LYS HB3 . 34649 1 168 . 1 . 1 22 22 LYS HG2 H 1 1.455 0.003 . . . . . . A 22 LYS HG2 . 34649 1 169 . 1 . 1 22 22 LYS HG3 H 1 1.455 0.003 . . . . . . A 22 LYS HG3 . 34649 1 170 . 1 . 1 22 22 LYS HD2 H 1 1.720 0.003 . . . . . . A 22 LYS HD2 . 34649 1 171 . 1 . 1 22 22 LYS HD3 H 1 1.673 0.000 . . . . . . A 22 LYS HD3 . 34649 1 172 . 1 . 1 22 22 LYS HE2 H 1 2.978 0.000 . . . . . . A 22 LYS HE2 . 34649 1 173 . 1 . 1 22 22 LYS HE3 H 1 2.978 0.000 . . . . . . A 22 LYS HE3 . 34649 1 174 . 1 . 1 23 23 CYS H H 1 7.987 0.001 . 1 . . . . A 23 CYS H . 34649 1 175 . 1 . 1 23 23 CYS HA H 1 4.328 0.002 . 1 . . . . A 23 CYS HA . 34649 1 176 . 1 . 1 23 23 CYS HB2 H 1 3.472 0.006 . . . . . . A 23 CYS HB2 . 34649 1 177 . 1 . 1 23 23 CYS HB3 H 1 3.186 0.002 . . . . . . A 23 CYS HB3 . 34649 1 178 . 1 . 1 24 24 LYS H H 1 8.200 0.002 . 1 . . . . A 24 LYS H . 34649 1 179 . 1 . 1 24 24 LYS HA H 1 4.185 0.002 . 1 . . . . A 24 LYS HA . 34649 1 180 . 1 . 1 24 24 LYS HB2 H 1 2.091 0.003 . . . . . . A 24 LYS HB2 . 34649 1 181 . 1 . 1 24 24 LYS HB3 H 1 1.988 0.002 . . . . . . A 24 LYS HB3 . 34649 1 182 . 1 . 1 24 24 LYS HG2 H 1 1.645 0.002 . . . . . . A 24 LYS HG2 . 34649 1 183 . 1 . 1 24 24 LYS HG3 H 1 1.517 0.001 . . . . . . A 24 LYS HG3 . 34649 1 184 . 1 . 1 24 24 LYS HD2 H 1 1.714 0.001 . . . . . . A 24 LYS HD2 . 34649 1 185 . 1 . 1 24 24 LYS HD3 H 1 1.714 0.001 . . . . . . A 24 LYS HD3 . 34649 1 186 . 1 . 1 25 25 LEU H H 1 8.476 0.003 . 1 . . . . A 25 LEU H . 34649 1 187 . 1 . 1 25 25 LEU HA H 1 4.222 0.004 . 1 . . . . A 25 LEU HA . 34649 1 188 . 1 . 1 25 25 LEU HB2 H 1 1.892 0.004 . . . . . . A 25 LEU HB2 . 34649 1 189 . 1 . 1 25 25 LEU HB3 H 1 1.892 0.004 . . . . . . A 25 LEU HB3 . 34649 1 190 . 1 . 1 25 25 LEU HG H 1 1.544 0.003 . 1 . . . . A 25 LEU HG . 34649 1 191 . 1 . 1 25 25 LEU HD11 H 1 0.906 0.003 . . . . . . A 25 LEU HD11 . 34649 1 192 . 1 . 1 25 25 LEU HD12 H 1 0.906 0.003 . . . . . . A 25 LEU HD12 . 34649 1 193 . 1 . 1 25 25 LEU HD13 H 1 0.906 0.003 . . . . . . A 25 LEU HD13 . 34649 1 194 . 1 . 1 25 25 LEU HD21 H 1 0.906 0.003 . . . . . . A 25 LEU HD21 . 34649 1 195 . 1 . 1 25 25 LEU HD22 H 1 0.906 0.003 . . . . . . A 25 LEU HD22 . 34649 1 196 . 1 . 1 25 25 LEU HD23 H 1 0.906 0.003 . . . . . . A 25 LEU HD23 . 34649 1 197 . 1 . 1 26 26 ALA H H 1 8.040 0.002 . 1 . . . . A 26 ALA H . 34649 1 198 . 1 . 1 26 26 ALA HA H 1 4.471 0.004 . 1 . . . . A 26 ALA HA . 34649 1 199 . 1 . 1 26 26 ALA HB1 H 1 1.546 0.001 . 1 . . . . A 26 ALA HB1 . 34649 1 200 . 1 . 1 26 26 ALA HB2 H 1 1.546 0.001 . 1 . . . . A 26 ALA HB2 . 34649 1 201 . 1 . 1 26 26 ALA HB3 H 1 1.546 0.001 . 1 . . . . A 26 ALA HB3 . 34649 1 202 . 1 . 1 27 27 GLY H H 1 7.791 0.002 . 1 . . . . A 27 GLY H . 34649 1 203 . 1 . 1 27 27 GLY HA2 H 1 4.304 0.001 . . . . . . A 27 GLY HA2 . 34649 1 204 . 1 . 1 27 27 GLY HA3 H 1 3.936 0.001 . . . . . . A 27 GLY HA3 . 34649 1 205 . 1 . 1 28 28 GLY H H 1 8.312 0.001 . 1 . . . . A 28 GLY H . 34649 1 206 . 1 . 1 28 28 GLY HA2 H 1 4.091 0.005 . . . . . . A 28 GLY HA2 . 34649 1 207 . 1 . 1 28 28 GLY HA3 H 1 3.936 0.004 . . . . . . A 28 GLY HA3 . 34649 1 208 . 1 . 1 29 29 CYS H H 1 8.012 0.002 . 1 . . . . A 29 CYS H . 34649 1 209 . 1 . 1 29 29 CYS HA H 1 4.970 0.002 . 1 . . . . A 29 CYS HA . 34649 1 210 . 1 . 1 29 29 CYS HB2 H 1 3.377 0.006 . . . . . . A 29 CYS HB2 . 34649 1 211 . 1 . 1 29 29 CYS HB3 H 1 2.951 0.003 . . . . . . A 29 CYS HB3 . 34649 1 212 . 1 . 1 30 30 PRO HA H 1 4.662 0.001 . 1 . . . . A 30 PRO HA . 34649 1 213 . 1 . 1 30 30 PRO HB2 H 1 2.324 0.002 . . . . . . A 30 PRO HB2 . 34649 1 214 . 1 . 1 30 30 PRO HB3 H 1 2.064 0.008 . . . . . . A 30 PRO HB3 . 34649 1 215 . 1 . 1 30 30 PRO HG2 H 1 2.006 0.000 . . . . . . A 30 PRO HG2 . 34649 1 216 . 1 . 1 30 30 PRO HG3 H 1 2.006 0.000 . . . . . . A 30 PRO HG3 . 34649 1 217 . 1 . 1 30 30 PRO HD2 H 1 3.768 0.001 . . . . . . A 30 PRO HD2 . 34649 1 218 . 1 . 1 30 30 PRO HD3 H 1 3.661 0.007 . . . . . . A 30 PRO HD3 . 34649 1 219 . 1 . 1 31 31 PRO HA H 1 4.391 0.003 . 1 . . . . A 31 PRO HA . 34649 1 220 . 1 . 1 31 31 PRO HB2 H 1 2.313 0.002 . . . . . . A 31 PRO HB2 . 34649 1 221 . 1 . 1 31 31 PRO HB3 H 1 2.058 0.004 . . . . . . A 31 PRO HB3 . 34649 1 222 . 1 . 1 31 31 PRO HG2 H 1 2.010 0.000 . . . . . . A 31 PRO HG2 . 34649 1 223 . 1 . 1 31 31 PRO HG3 H 1 2.010 0.000 . . . . . . A 31 PRO HG3 . 34649 1 224 . 1 . 1 31 31 PRO HD2 H 1 3.766 0.000 . . . . . . A 31 PRO HD2 . 34649 1 225 . 1 . 1 31 31 PRO HD3 H 1 3.622 0.005 . . . . . . A 31 PRO HD3 . 34649 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 34649 _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 ; # Number of dimensions 2 # Number of peaks 608 #FORMAT cyana3D #INAME 1 H #INAME 2 h #CYANAFORMAT Hh 1 8.214 8.563 1 U 3.72e+06 0 e 0 114 124 0 2 8.183 8.712 1 U 2.7e+06 0 e 0 20 14 0 3 8.244 8.453 1 U 3.87e+06 0 e 0 48 56 0 4 8.392 8.479 1 U 2.06e+06 0 e 0 153 145 0 5 8.450 8.563 1 U 2.78e+06 0 e 0 131 124 0 6 8.184 7.574 1 U 4.42e+06 0 e 0 20 28 0 7 7.481 7.763 1 U 4.48e+06 0 e 0 33 40 0 8 8.243 7.763 1 U 3.75e+06 0 e 0 48 40 0 9 7.840 8.218 1 U 4.42e+06 0 e 0 102 114 0 10 7.788 8.312 1 U 6.21e+06 0 e 0 184 187 0 11 7.788 8.043 1 U 6.7e+06 0 e 0 184 181 0 12 7.837 8.041 1 U 4.35e+06 0 e 0 102 96 0 13 8.007 8.313 1 U 3.75e+06 0 e 0 191 187 0 14 8.068 8.228 1 U 4.18e+06 0 e 0 77 86 0 15 8.068 7.973 1 U 4.69e+06 0 e 0 77 68 0 16 8.252 7.972 1 U 3.68e+06 0 e 0 66 68 0 17 7.986 8.396 1 U 2.78e+06 0 e 0 160 153 0 18 7.984 8.201 1 U 3.57e+06 0 e 0 160 165 0 19 8.199 8.479 1 U 2.53e+06 0 e 0 165 173 0 20 8.217 8.453 1 U 3.44e+06 0 e 0 61 56 0 21 2.065 7.762 1 U 3.27e+06 0 e 0 35 40 0 22 3.836 7.483 1 U 5.63e+06 0 e 0 34 33 0 23 3.731 8.216 1 U 8.43e+06 0 e 0 115 114 0 24 2.951 8.218 1 U 8.9e+05 0 e 0 59 61 0 25 3.372 3.768 1 U 5.07e+05 0 e 0 193 199 0 26 3.372 3.664 1 U 1.11e+06 0 e 0 193 200 0 27 2.324 3.769 1 U 4.39e+06 0 e 0 197 199 0 28 8.037 7.842 1 U 3.71e+06 0 e 0 96 102 0 29 4.059 7.842 1 U 5.98e+06 0 e 0 103 102 0 30 7.236 8.183 1 U 4.44e+05 0 e 0 18 20 0 31 7.570 8.186 1 U 4.12e+06 0 e 0 28 20 0 32 1.968 7.762 1 U 6.66e+06 0 e 0 42 40 0 33 0.906 7.760 1 U 4.56e+06 0 e 0 46 40 0 34 4.095 8.314 1 U 4.82e+06 0 e 0 188 187 0 35 4.084 8.454 1 U 1.81e+06 0 e 0 49 56 0 36 8.558 8.452 1 U 3.1e+06 0 e 0 124 131 0 37 8.061 8.454 1 U 3.68e+06 0 e 0 138 131 0 38 4.130 8.564 1 U 3.6e+06 0 e 0 125 124 0 39 3.732 8.563 1 U 1.76e+06 0 e 0 115 124 0 40 3.657 8.563 1 U 3.17e+06 0 e 0 97 124 0 41 3.657 8.451 1 U 1.27e+06 0 e 0 97 131 0 42 3.274 8.227 1 U 1.31e+07 0 e 0 88 86 0 43 7.967 8.224 1 U 1.37e+06 0 e 0 68 86 0 44 7.760 8.247 1 U 3.66e+06 0 e 0 40 48 0 45 7.984 8.477 1 U 6.84e+05 0 e 0 160 145 0 46 3.944 8.479 1 U 2.08e+06 0 e 0 154 173 0 47 8.475 8.395 1 U 2.35e+06 0 e 0 145 153 0 48 8.253 8.220 1 U 5.74e+06 0 e 0 48 61 0 49 8.199 7.987 1 U 2.87e+06 0 e 0 165 160 0 50 8.393 7.988 1 U 2.66e+06 0 e 0 153 160 0 51 8.474 7.986 1 U -1.1e+06 0 e 0 145 160 0 52 8.060 8.478 1 U 4.75e+06 0 e 0 138 145 0 53 8.061 8.563 1 U 5.48e+05 0 e 0 138 124 0 54 7.787 8.476 1 U 2.24e+05 0 e 0 184 173 0 55 6.586 8.454 1 U 3.56e+05 0 e 0 135 131 0 56 7.840 8.563 1 U 5.8e+05 0 e 0 102 124 0 57 2.950 8.011 1 U 1.03e+06 0 e 0 194 191 0 58 3.383 8.011 1 U 4.08e+06 0 e 0 193 191 0 59 2.974 8.455 1 U 2.04e+07 0 e 0 133 131 0 60 2.774 8.454 1 U 2.02e+07 0 e 0 134 131 0 61 2.984 4.062 1 U 3.25e+06 0 e 0 52 21 0 62 7.757 8.452 1 U 2.27e+05 0 e 0 40 56 0 63 7.589 8.452 1 U 6.3e+05 0 e 0 28 56 0 64 4.055 8.452 1 U 3.83e+06 0 e 0 103 131 0 65 3.839 8.453 1 U 1.94e+06 0 e 0 34 56 0 66 3.732 8.453 1 U 1.05e+06 0 e 0 41 56 0 67 3.077 8.452 1 U 6.24e+06 0 e 0 58 56 0 68 2.923 8.452 1 U 1.18e+06 0 e 0 59 56 0 69 1.929 8.452 1 U 1.37e+07 0 e 0 126 131 0 70 1.583 8.452 1 U 9.15e+05 0 e 0 128 131 0 71 2.091 8.479 1 U 2.25e+06 0 e 0 167 173 0 72 2.829 8.478 1 U 3.41e+06 0 e 0 141 145 0 73 3.051 8.478 1 U 3.41e+06 0 e 0 140 145 0 74 3.240 8.711 1 U 5.74e+06 0 e 0 16 14 0 75 3.074 8.217 1 U 2.78e+05 0 e 0 58 61 0 76 2.065 8.216 1 U 1.92e+07 0 e 0 35 61 0 77 1.979 8.216 1 U 1.24e+07 0 e 0 116 114 0 78 1.546 8.475 1 U 1.25e+06 0 e 0 178 173 0 79 1.547 8.313 1 U 1.5e+06 0 e 0 183 187 0 80 1.545 8.047 1 U 4.74e+06 0 e 0 183 181 0 81 1.547 7.792 1 U 2.17e+06 0 e 0 183 184 0 82 3.997 7.970 1 U 4.92e+06 0 e 0 67 68 0 83 4.201 7.973 1 U 3.42e+06 0 e 0 69 68 0 84 4.601 7.971 1 U 6.36e+04 0 e 0 57 68 0 85 8.475 7.791 1 U 4.01e+05 0 e 0 173 184 0 86 7.482 8.247 1 U 8.83e+05 0 e 0 33 48 0 87 7.968 8.256 1 U 3.66e+06 0 e 0 68 66 0 88 8.069 8.257 1 U 3.76e+05 0 e 0 77 66 0 89 4.201 8.014 1 U 2.44e+06 0 e 0 69 91 0 90 4.056 8.184 1 U 8.68e+06 0 e 0 21 20 0 91 4.056 8.071 1 U 5.67e+06 0 e 0 78 77 0 92 4.086 8.247 1 U 6.19e+06 0 e 0 49 48 0 93 4.137 8.255 1 U 1.74e+06 0 e 0 63 66 0 94 4.134 8.395 1 U 2.44e+05 0 e 0 125 153 0 95 4.135 8.479 1 U 6.09e+06 0 e 0 146 145 0 96 4.133 8.454 1 U 1.87e+06 0 e 0 125 131 0 97 4.082 8.710 1 U 2.39e+06 0 e 0 11 14 0 98 3.908 8.711 1 U 1.96e+06 0 e 0 12 14 0 99 3.937 8.312 1 U 1.2e+07 0 e 0 186 187 0 100 3.946 8.396 1 U 4.94e+06 0 e 0 154 153 0 101 4.000 8.255 1 U 1.39e+07 0 e 0 67 66 0 102 3.998 8.226 1 U 1.47e+06 0 e 0 67 86 0 103 4.224 8.477 1 U 2.67e+06 0 e 0 174 173 0 104 4.305 8.312 1 U 4.28e+04 0 e 0 185 187 0 105 4.350 8.224 1 U 1.15e+06 0 e 0 62 61 0 106 4.421 8.185 1 U 1.26e+05 0 e 0 15 20 0 107 4.354 8.452 1 U 5.21e+04 0 e 0 29 56 0 108 4.608 8.452 1 U 7.24e+03 0 e 0 57 56 0 109 4.601 8.224 1 U 4.4e+04 0 e 0 57 61 0 110 1.294 8.222 1 U 2.45e+06 0 e 0 64 61 0 111 1.294 8.255 1 U 1.99e+06 0 e 0 64 66 0 112 1.497 8.217 1 U 3.07e+06 0 e 0 44 61 0 113 3.837 8.217 1 U 8.03e+05 0 e 0 34 61 0 114 4.138 8.217 1 U 5.66e+06 0 e 0 63 61 0 115 4.185 8.199 1 U 4.93e+06 0 e 0 166 165 0 116 4.137 8.070 1 U 1.6e+06 0 e 0 125 138 0 117 4.352 8.247 1 U 1.89e+06 0 e 0 29 48 0 118 1.293 8.453 1 U 1.16e+05 0 e 0 64 56 0 119 1.124 8.455 1 U 2.97e+05 0 e 0 99 131 0 120 1.068 8.217 1 U 2.79e+06 0 e 0 119 114 0 121 0.919 8.561 1 U 2.91e+06 0 e 0 127 124 0 122 1.982 8.562 1 U 5.4e+06 0 e 0 116 124 0 123 1.924 8.561 1 U 1.03e+07 0 e 0 126 124 0 124 1.848 8.561 1 U 8.34e+06 0 e 0 148 124 0 125 1.586 8.562 1 U 2.84e+06 0 e 0 128 124 0 126 8.312 8.011 1 U 4.85e+06 0 e 0 187 191 0 127 8.225 8.072 1 U 4.41e+06 0 e 0 86 77 0 128 8.226 8.015 1 U 4.08e+06 0 e 0 86 91 0 129 8.215 7.842 1 U 4.12e+06 0 e 0 114 102 0 130 8.312 7.792 1 U 6.08e+06 0 e 0 187 184 0 131 8.042 7.792 1 U 6.29e+06 0 e 0 181 184 0 132 7.969 8.071 1 U 4.21e+06 0 e 0 68 77 0 133 1.547 4.326 1 U 7.88e+05 0 e 0 183 161 0 134 1.546 4.223 1 U 1.14e+06 0 e 0 178 174 0 135 8.221 7.971 1 U 1.44e+06 0 e 0 86 68 0 136 2.287 8.227 1 U 2.17e+06 0 e 0 79 86 0 137 2.173 8.227 1 U 1.81e+06 0 e 0 80 86 0 138 2.171 8.072 1 U 3.56e+06 0 e 0 80 77 0 139 2.287 8.072 1 U 5.11e+06 0 e 0 79 77 0 140 2.223 8.039 1 U 5.79e+06 0 e 0 98 96 0 141 3.657 8.039 1 U 6.69e+06 0 e 0 97 96 0 142 3.657 8.017 1 U 2.67e+06 0 e 0 200 191 0 143 3.658 7.841 1 U 1.75e+06 0 e 0 97 102 0 144 3.472 7.988 1 U 5.29e+06 0 e 0 162 160 0 145 3.467 8.200 1 U 2.87e+06 0 e 0 162 165 0 146 3.949 8.038 1 U 7.28e+07 0 e 0 154 181 0 147 3.733 8.065 1 U 2.45e+06 0 e 0 115 138 0 148 4.477 8.066 1 U 1.44e+04 0 e 0 132 138 0 149 8.475 8.043 1 U 3.44e+06 0 e 0 173 181 0 150 0.990 8.038 1 U 1.85e+06 0 e 0 100 96 0 151 1.126 8.038 1 U 6.53e+06 0 e 0 99 96 0 152 0.989 7.842 1 U 1.17e+06 0 e 0 100 102 0 153 1.125 7.842 1 U 1.34e+06 0 e 0 99 102 0 154 1.588 8.038 1 U 6.01e+06 0 e 0 93 96 0 155 1.546 8.038 1 U 3.75e+06 0 e 0 178 181 0 156 4.057 8.038 1 U 2.69e+06 0 e 0 78 96 0 157 4.329 8.037 1 U 1.25e+06 0 e 0 161 181 0 158 4.221 8.038 1 U 4.47e+06 0 e 0 174 181 0 159 1.967 7.842 1 U 5.19e+06 0 e 0 105 102 0 160 2.059 7.843 1 U 5.25e+06 0 e 0 104 102 0 161 1.478 7.841 1 U 3.54e+05 0 e 0 111 102 0 162 4.058 7.761 1 U 2.45e+06 0 e 0 21 40 0 163 4.056 8.223 1 U 1.87e+06 0 e 0 103 114 0 164 4.060 7.574 1 U 2.39e+06 0 e 0 21 28 0 165 4.059 7.484 1 U 6.68e+05 0 e 0 21 33 0 166 4.061 2.966 1 U 2.46e+06 0 e 0 103 133 0 167 3.731 8.247 1 U 3.56e+06 0 e 0 41 48 0 168 3.653 8.217 1 U 3.15e+05 0 e 0 97 114 0 169 4.135 7.976 1 U 5.14e+05 0 e 0 63 68 0 170 4.521 8.063 1 U 1.63e+05 0 e 0 139 138 0 171 4.473 8.043 1 U 1.98e+05 0 e 0 182 181 0 172 4.517 7.984 1 U 7.38e+03 0 e 0 139 160 0 173 8.561 8.064 1 U 5.6e+05 0 e 0 124 138 0 174 8.452 8.063 1 U 5.79e+06 0 e 0 131 138 0 175 7.373 8.067 1 U 2.01e+05 0 e 0 143 138 0 176 4.184 7.791 1 U 1.27e+05 0 e 0 166 184 0 177 1.587 8.015 1 U 8.63e+06 0 e 0 93 91 0 178 4.036 8.038 1 U 2.2e+06 0 e 0 92 96 0 179 4.096 8.011 1 U 4.28e+06 0 e 0 188 191 0 180 4.036 8.016 1 U 4.69e+06 0 e 0 92 91 0 181 8.219 8.040 1 U 1.16e+06 0 e 0 114 96 0 182 8.013 8.228 1 U 4.03e+06 0 e 0 91 86 0 183 3.999 8.015 1 U 3.34e+05 0 e 0 67 91 0 184 3.932 8.011 1 U 3.14e+07 0 e 0 189 191 0 185 3.770 8.015 1 U 6.51e+05 0 e 0 199 191 0 186 3.272 8.015 1 U 4.78e+06 0 e 0 88 91 0 187 3.185 7.988 1 U 4.11e+06 0 e 0 163 160 0 188 4.347 8.015 1 U 7.25e+04 0 e 0 87 91 0 189 4.185 8.479 1 U 4.53e+05 0 e 0 166 173 0 190 4.035 8.563 1 U 1.03e+06 0 e 0 92 124 0 191 3.997 8.070 1 U 5.49e+05 0 e 0 67 77 0 192 3.731 7.842 1 U 7.23e+05 0 e 0 115 102 0 193 4.185 8.313 1 U 9.72e+04 0 e 0 166 187 0 194 2.009 8.395 1 U 9.56e+06 0 e 0 155 153 0 195 1.842 8.394 1 U 5.52e+06 0 e 0 148 153 0 196 1.673 8.395 1 U 1.75e+06 0 e 0 157 153 0 197 1.990 8.476 1 U 9.29e+06 0 e 0 168 173 0 198 1.920 8.477 1 U 7.24e+05 0 e 0 147 145 0 199 1.945 8.247 1 U 6.58e+06 0 e 0 50 48 0 200 1.486 8.244 1 U 1.44e+07 0 e 0 54 48 0 201 8.061 8.396 1 U 6.35e+05 0 e 0 138 153 0 202 8.198 8.397 1 U 2.69e+05 0 e 0 165 153 0 203 8.709 8.185 1 U 2.46e+06 0 e 0 14 20 0 204 8.038 8.223 1 U 1.04e+06 0 e 0 96 114 0 205 8.040 8.314 1 U 9.36e+05 0 e 0 181 187 0 206 8.476 8.063 1 U 4.11e+06 0 e 0 145 138 0 207 8.313 8.041 1 U 8.49e+05 0 e 0 187 181 0 208 0.907 8.042 1 U 8.94e+05 0 e 0 177 181 0 209 7.842 8.015 1 U 2.71e+05 0 e 0 102 91 0 210 1.667 8.246 1 U 3.6e+06 0 e 0 53 48 0 211 1.687 4.061 1 U 3.83e+06 0 e 0 22 21 0 212 1.664 4.083 1 U 1.38e+06 0 e 0 53 49 0 213 2.831 8.065 1 U 5.27e+06 0 e 0 141 138 0 214 2.760 8.064 1 U 1.35e+06 0 e 0 134 138 0 215 2.972 8.065 1 U 1.88e+06 0 e 0 133 138 0 216 3.053 8.065 1 U 7.94e+06 0 e 0 140 138 0 217 3.074 8.185 1 U 1.59e+06 0 e 0 17 20 0 218 3.189 8.200 1 U 2.95e+06 0 e 0 163 165 0 219 1.588 8.224 1 U 1.29e+06 0 e 0 93 86 0 220 2.003 8.073 1 U 4.71e+06 0 e 0 70 77 0 221 2.453 8.071 1 U 1.95e+06 0 e 0 82 77 0 222 2.606 8.070 1 U 1.34e+07 0 e 0 81 77 0 223 3.732 7.762 1 U 5.31e+06 0 e 0 41 40 0 224 4.360 7.576 1 U 1.04e+06 0 e 0 29 28 0 225 4.189 8.040 1 U 2.22e+05 0 e 0 166 181 0 226 6.789 8.066 1 U 1.18e+05 0 e 0 142 138 0 227 7.482 8.187 1 U 7.23e+05 0 e 0 33 20 0 228 7.569 8.248 1 U 2.21e+05 0 e 0 28 48 0 229 1.847 8.480 1 U 1.14e+07 0 e 0 148 145 0 230 8.243 7.483 1 U 5.74e+05 0 e 0 48 33 0 231 8.244 7.571 1 U 2.81e+05 0 e 0 48 28 0 232 8.217 8.255 1 U 1.02e+07 0 e 0 61 66 0 233 1.764 7.970 1 U 1.29e+06 0 e 0 71 68 0 234 2.008 7.971 1 U 1.63e+07 0 e 0 70 68 0 235 3.936 7.792 1 U 1.44e+07 0 e 0 186 184 0 236 4.328 7.988 1 U 8.19e+05 0 e 0 161 160 0 237 8.559 7.843 1 U 5.55e+05 0 e 0 124 102 0 238 8.449 7.761 1 U 2.65e+05 0 e 0 56 40 0 239 8.456 7.841 1 U 3.54e+05 0 e 0 131 102 0 240 8.396 8.063 1 U 2.26e+05 0 e 0 153 138 0 241 2.840 7.376 1 U 5.05e+05 0 e 0 141 143 0 242 3.054 7.374 1 U 1.3e+06 0 e 0 140 143 0 243 2.881 7.482 1 U 5.95e+05 0 e 0 30 33 0 244 2.778 7.481 1 U 2.36e+06 0 e 0 31 33 0 245 2.879 7.573 1 U 1.51e+06 0 e 0 30 28 0 246 2.775 7.572 1 U 1.44e+07 0 e 0 31 28 0 247 3.733 7.482 1 U 5.79e+06 0 e 0 41 33 0 248 2.066 7.482 1 U 7.55e+06 0 e 0 35 33 0 249 1.681 7.483 1 U 3.68e+06 0 e 0 22 33 0 250 1.252 7.481 1 U 2.34e+05 0 e 0 37 33 0 251 1.846 8.208 1 U 1.11e+06 0 e 0 148 165 0 252 1.846 7.988 1 U 2.44e+05 0 e 0 148 160 0 253 1.846 4.136 1 U 1.9e+07 0 e 0 148 146 0 254 1.923 4.133 1 U 2.72e+06 0 e 0 126 125 0 255 2.007 4.199 1 U 1.11e+07 0 e 0 70 69 0 256 1.784 4.136 1 U 1.49e+06 0 e 0 151 146 0 257 1.586 4.198 1 U 2.83e+06 0 e 0 93 69 0 258 1.681 3.835 1 U 3.06e+06 0 e 0 22 34 0 259 1.258 3.833 1 U 7.34e+05 0 e 0 37 34 0 260 1.293 4.138 1 U 7.81e+06 0 e 0 64 63 0 261 3.733 8.478 1 U 6.32e+05 0 e 0 115 145 0 262 1.781 8.478 1 U 2.44e+06 0 e 0 151 145 0 263 0.948 8.477 1 U 7.95e+05 0 e 0 149 173 0 264 0.906 8.478 1 U 3.64e+06 0 e 0 177 173 0 265 2.606 8.230 1 U 1.08e+04 0 e 0 81 86 0 266 2.459 8.226 1 U 5.39e+05 0 e 0 82 86 0 267 3.241 8.187 1 U 1.56e+06 0 e 0 16 20 0 268 3.271 8.071 1 U 5.86e+05 0 e 0 88 77 0 269 2.097 8.199 1 U 2.24e+06 0 e 0 167 165 0 270 1.733 8.244 1 U 1.14e+06 0 e 0 51 48 0 271 1.686 8.188 1 U 5.53e+06 0 e 0 22 20 0 272 1.635 8.188 1 U 4.09e+06 0 e 0 26 20 0 273 0.913 8.398 1 U 7.08e+05 0 e 0 150 153 0 274 0.917 8.452 1 U 2.01e+06 0 e 0 38 56 0 275 8.473 7.987 1 U 1.83e+06 0 e 0 173 160 0 276 2.220 7.843 1 U 3.92e+06 0 e 0 98 102 0 277 3.838 7.761 1 U 1.4e+06 0 e 0 34 40 0 278 8.041 8.478 1 U 4.06e+06 0 e 0 181 173 0 279 4.199 8.072 1 U 7.49e+05 0 e 0 69 77 0 280 4.047 8.223 1 U 4.13e+06 0 e 0 78 86 0 281 4.131 8.397 1 U 1.63e+06 0 e 0 146 153 0 282 3.944 7.986 1 U 1.35e+06 0 e 0 154 160 0 283 4.332 8.200 1 U -1.44e+05 0 e 0 161 165 0 284 3.836 2.935 1 U 4.99e+07 0 e 0 34 59 0 285 3.837 3.063 1 U 6.09e+06 0 e 0 34 58 0 286 3.733 3.067 1 U 4.31e+07 0 e 0 41 58 0 287 3.733 3.041 1 U 6.81e+06 0 e 0 115 140 0 288 3.837 3.086 1 U 3.17e+05 0 e 0 34 58 0 289 3.185 3.470 1 U 3.32e+07 0 e 0 163 162 0 290 3.373 3.471 1 U 9.8e+04 0 e 0 193 162 0 291 3.052 3.732 1 U 1.12e+07 0 e 0 140 115 0 292 3.080 3.834 1 U 8.24e+06 0 e 0 58 34 0 293 2.935 3.834 1 U 2.04e+07 0 e 0 59 34 0 294 2.828 3.731 1 U 9.4e+06 0 e 0 141 115 0 295 2.957 3.660 1 U 1.46e+06 0 e 0 194 200 0 296 2.772 4.060 1 U 6e+06 0 e 0 134 103 0 297 2.605 4.055 1 U 1.25e+06 0 e 0 81 78 0 298 2.460 4.057 1 U 1.68e+05 0 e 0 82 78 0 299 2.289 4.058 1 U 5.8e+06 0 e 0 79 78 0 300 2.289 4.137 1 U 2.18e+06 0 e 0 79 63 0 301 2.170 4.136 1 U 1.87e+06 0 e 0 80 63 0 302 2.172 4.057 1 U 5.49e+06 0 e 0 80 78 0 303 2.221 4.056 1 U 4.95e+06 0 e 0 98 78 0 304 2.063 4.057 1 U 9.21e+06 0 e 0 104 78 0 305 1.966 4.061 1 U 1.25e+07 0 e 0 105 103 0 306 1.979 4.032 1 U 5.97e+06 0 e 0 116 92 0 307 1.938 4.086 1 U 5.49e+06 0 e 0 50 49 0 308 1.997 4.133 1 U 2.62e+06 0 e 0 155 125 0 309 2.090 4.134 1 U 1.4e+06 0 e 0 167 146 0 310 2.091 4.181 1 U 3.9e+06 0 e 0 167 166 0 311 1.896 4.225 1 U 4.79e+06 0 e 0 175 174 0 312 2.224 3.658 1 U 6.72e+06 0 e 0 98 97 0 313 2.323 3.624 1 U 2.79e+06 0 e 0 197 207 0 314 2.066 3.834 1 U 9.52e+06 0 e 0 35 34 0 315 1.977 3.730 1 U 1.29e+07 0 e 0 116 115 0 316 1.926 3.655 1 U 4.03e+06 0 e 0 126 97 0 317 2.061 3.665 1 U 7.63e+06 0 e 0 198 200 0 318 1.586 3.657 1 U 2.95e+06 0 e 0 128 97 0 319 1.482 3.729 1 U 5.19e+06 0 e 0 44 41 0 320 1.584 4.036 1 U 1.03e+07 0 e 0 93 92 0 321 1.587 4.133 1 U 6.03e+06 0 e 0 128 125 0 322 1.521 4.194 1 U 6.27e+06 0 e 0 75 69 0 323 1.475 4.061 1 U 3.58e+06 0 e 0 44 21 0 324 1.646 4.191 1 U 1.59e+06 0 e 0 74 69 0 325 1.715 4.187 1 U 6.16e+05 0 e 0 169 166 0 326 1.687 7.574 1 U 1.33e+06 0 e 0 22 28 0 327 1.569 7.574 1 U 8.84e+05 0 e 0 23 28 0 328 1.718 7.840 1 U 2.65e+06 0 e 0 106 102 0 329 1.589 7.841 1 U 3.78e+05 0 e 0 93 102 0 330 1.659 7.973 1 U 1.37e+06 0 e 0 74 68 0 331 1.718 8.211 1 U 1.4e+06 0 e 0 106 114 0 332 3.937 8.186 1 U 9.24e+04 0 e 0 12 20 0 333 4.106 8.184 1 U 7.24e+05 0 e 0 11 20 0 334 3.921 7.576 1 U 3.55e+04 0 e 0 12 28 0 335 4.421 7.485 1 U 9.81e+04 0 e 0 15 33 0 336 4.356 7.485 1 U 3.64e+04 0 e 0 29 33 0 337 8.709 7.575 1 U 3.01e+05 0 e 0 14 28 0 338 8.710 7.482 1 U 4.1e+05 0 e 0 14 33 0 339 8.063 7.377 1 U 3.09e+05 0 e 0 138 143 0 340 1.972 7.577 1 U 4.1e+05 0 e 0 42 28 0 341 2.065 7.575 1 U 9.54e+06 0 e 0 35 28 0 342 1.570 8.185 1 U 2.26e+06 0 e 0 23 20 0 343 1.633 7.575 1 U 2.45e+05 0 e 0 26 28 0 344 0.970 8.186 1 U 2e+06 0 e 0 24 20 0 345 0.920 8.186 1 U 9.73e+05 0 e 0 25 20 0 346 1.258 7.761 1 U 6.14e+04 0 e 0 37 40 0 347 1.117 7.762 1 U 2.54e+06 0 e 0 45 40 0 348 1.968 8.247 1 U 6.93e+06 0 e 0 42 48 0 349 1.842 8.064 1 U 7.05e+05 0 e 0 148 138 0 350 1.484 7.764 1 U 3.29e+06 0 e 0 44 40 0 351 1.124 8.246 1 U 4.09e+04 0 e 0 45 48 0 352 0.809 7.761 1 U 3.52e+05 0 e 0 43 40 0 353 0.810 8.245 1 U 2.82e+05 0 e 0 43 48 0 354 0.894 8.247 1 U 1.53e+06 0 e 0 46 48 0 355 0.889 8.218 1 U 1.54e+06 0 e 0 120 114 0 356 1.486 4.083 1 U 9.74e+05 0 e 0 54 49 0 357 1.732 4.086 1 U 8.53e+04 0 e 0 51 49 0 358 1.517 7.974 1 U 1.43e+06 0 e 0 75 68 0 359 1.676 7.841 1 U 1.24e+06 0 e 0 107 102 0 360 1.455 7.841 1 U 3.54e+05 0 e 0 112 102 0 361 0.888 3.730 1 U 2.26e+07 0 e 0 120 115 0 362 0.726 3.730 1 U 3.17e+06 0 e 0 117 115 0 363 1.510 3.730 1 U 1.02e+07 0 e 0 118 115 0 364 0.725 4.034 1 U 1.85e+06 0 e 0 117 92 0 365 0.948 4.135 1 U 3.12e+06 0 e 0 149 146 0 366 0.915 4.132 1 U 1.23e+07 0 e 0 150 146 0 367 1.454 8.394 1 U 2.61e+05 0 e 0 159 153 0 368 1.722 8.478 1 U 0 0 e 0 156 173 0 369 1.761 4.203 1 U 5.04e+05 0 e 0 71 69 0 370 8.312 4.326 1 U 4.07e+05 0 e 0 187 161 0 371 8.223 4.351 1 U 1.38e+06 0 e 0 61 62 0 372 8.395 4.134 1 U 1.65e+06 0 e 0 153 146 0 373 8.200 4.185 1 U 2.77e+06 0 e 0 165 166 0 374 8.258 8.073 1 U 2.72e+05 0 e 0 66 77 0 375 0.724 8.218 1 U 6.46e+05 0 e 0 117 114 0 376 3.838 7.571 1 U 3.36e+05 0 e 0 34 28 0 377 7.571 7.482 1 U 5.17e+06 0 e 0 28 33 0 378 7.570 7.765 1 U 4.48e+05 0 e 0 28 40 0 379 7.760 7.484 1 U 4.6e+06 0 e 0 40 33 0 380 7.763 7.573 1 U 5.52e+05 0 e 0 40 28 0 381 8.183 7.482 1 U 9.54e+05 0 e 0 20 33 0 382 1.294 3.997 1 U 7.83e+05 0 e 0 64 67 0 383 1.125 4.057 1 U 3.63e+06 0 e 0 99 78 0 384 1.125 4.199 1 U 1.86e+05 0 e 0 99 69 0 385 1.068 4.033 1 U 4.43e+05 0 e 0 119 92 0 386 0.808 4.056 1 U 6.81e+05 0 e 0 43 21 0 387 0.902 4.224 1 U 9.3e+06 0 e 0 177 174 0 388 0.888 4.128 1 U 1.4e+05 0 e 0 120 146 0 389 0.892 4.056 1 U 2.64e+06 0 e 0 46 21 0 390 0.920 4.058 1 U 2.89e+06 0 e 0 25 21 0 391 0.985 4.057 1 U 3.48e+06 0 e 0 100 78 0 392 0.919 3.833 1 U 1.03e+07 0 e 0 38 34 0 393 3.277 3.997 1 U 4.6e+06 0 e 0 88 67 0 394 3.925 4.108 1 U 4.74e+06 0 e 0 12 11 0 395 4.200 4.001 1 U 1.42e+05 0 e 0 69 67 0 396 0.809 3.732 1 U 1.9e+06 0 e 0 43 41 0 397 0.919 3.657 1 U 3.92e+06 0 e 0 127 97 0 398 0.989 3.656 1 U 7.48e+06 0 e 0 100 97 0 399 1.096 3.731 1 U 2.62e+07 0 e 0 45 41 0 400 1.123 3.658 1 U 1.36e+07 0 e 0 99 97 0 401 1.293 3.732 1 U 1.9e+06 0 e 0 64 41 0 402 1.842 3.735 1 U 4.05e+05 0 e 0 148 115 0 403 3.489 3.607 1 U 4.45e+06 0 e 0 162 207 0 404 3.644 3.767 1 U 7.98e+07 0 e 0 200 199 0 405 3.835 8.246 1 U 5.76e+05 0 e 0 34 48 0 406 8.476 4.224 1 U 3.29e+06 0 e 0 173 174 0 407 8.452 3.658 1 U 2.16e+06 0 e 0 131 97 0 408 8.312 4.083 1 U 5.85e+06 0 e 0 187 188 0 409 8.255 4.000 1 U 1.29e+07 0 e 0 66 67 0 410 8.223 3.998 1 U 1.47e+06 0 e 0 86 67 0 411 8.186 4.064 1 U 5.45e+06 0 e 0 20 21 0 412 8.245 4.087 1 U 4.8e+06 0 e 0 48 49 0 413 8.220 4.043 1 U 1.35e+07 0 e 0 114 92 0 414 8.216 4.133 1 U 5.34e+06 0 e 0 61 63 0 415 8.253 4.137 1 U 1.67e+06 0 e 0 66 63 0 416 8.245 3.732 1 U 2.93e+06 0 e 0 48 41 0 417 8.215 3.732 1 U 8.53e+06 0 e 0 114 115 0 418 8.198 3.467 1 U 1.75e+06 0 e 0 165 162 0 419 8.216 2.949 1 U 8.37e+05 0 e 0 61 59 0 420 4.602 8.068 1 U 8.61e+03 0 e 0 57 77 0 421 8.254 4.352 1 U 4.58e+05 0 e 0 66 62 0 422 7.971 4.084 1 U 1.46e+06 0 e 0 68 49 0 423 7.975 4.136 1 U 4.37e+05 0 e 0 68 63 0 424 4.134 3.998 1 U 1.9e+05 0 e 0 63 67 0 425 1.967 7.484 1 U 6.29e+05 0 e 0 42 33 0 426 1.495 8.563 1 U 7.13e+05 0 e 0 118 124 0 ; 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 2 . 14 ppm . . . 0 . . 34649 1 2 . . H 1 H 1 . 14 ppm . . . 0 . . 34649 1 stop_ save_