data_30259 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30259 _Entry.Title ; Solution structure of arenicin-3. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-28 _Entry.Accession_date 2017-02-28 _Entry.Last_release_date 2017-12-13 _Entry.Original_release_date 2017-12-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 I. Edwards I. A. . . 30259 2 M. Mobli M. . . . 30259 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30259 'antimicrobial peptide' . 30259 b-hairpin . 30259 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30259 spectral_peak_list 1 30259 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 30259 '15N chemical shifts' 24 30259 '1H chemical shifts' 148 30259 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 . . 2018-07-31 . original BMRB . 30259 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5V0Y 'BMRB Entry Tracking System' 30259 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30259 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of arenicin-3. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 I. Edwards I. A. . . 30259 1 2 M. Mobli M. . . . 30259 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30259 _Assembly.ID 1 _Assembly.Name arenicin-3 _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 . . . . . . 30259 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30259 _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 ; GFCWYVCVYRNGVRVCYRRC N ; _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 21 _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 2621.099 _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 . 30259 1 2 . PHE . 30259 1 3 . CYS . 30259 1 4 . TRP . 30259 1 5 . TYR . 30259 1 6 . VAL . 30259 1 7 . CYS . 30259 1 8 . VAL . 30259 1 9 . TYR . 30259 1 10 . ARG . 30259 1 11 . ASN . 30259 1 12 . GLY . 30259 1 13 . VAL . 30259 1 14 . ARG . 30259 1 15 . VAL . 30259 1 16 . CYS . 30259 1 17 . TYR . 30259 1 18 . ARG . 30259 1 19 . ARG . 30259 1 20 . CYS . 30259 1 21 . ASN . 30259 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 30259 1 . PHE 2 2 30259 1 . CYS 3 3 30259 1 . TRP 4 4 30259 1 . TYR 5 5 30259 1 . VAL 6 6 30259 1 . CYS 7 7 30259 1 . VAL 8 8 30259 1 . TYR 9 9 30259 1 . ARG 10 10 30259 1 . ASN 11 11 30259 1 . GLY 12 12 30259 1 . VAL 13 13 30259 1 . ARG 14 14 30259 1 . VAL 15 15 30259 1 . CYS 16 16 30259 1 . TYR 17 17 30259 1 . ARG 18 18 30259 1 . ARG 19 19 30259 1 . CYS 20 20 30259 1 . ASN 21 21 30259 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 30259 _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 . 6344 organism . 'Arenicola marina' lugworm . . Eukaryota Metazoa Arenicola marina . . . . . . . . . . . . . 30259 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 30259 _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' . . . . . . . . . . . . . . . . 30259 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30259 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.5 mM arenicin-3, 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 arenicin-3 'natural abundance' 1 $assembly 1 $entity_1 . . 3.5 . . mM . . . . 30259 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 30259 _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 3.3 0.05 pH 30259 1 pressure 1 0.01 atm 30259 1 temperature 298 0.2 K 30259 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30259 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 30259 1 'Guntert, Mumenthaler and Wuthrich' . . 30259 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30259 1 'structure calculation' 30259 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30259 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30259 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30259 2 'peak picking' 30259 2 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 30259 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30259 _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 AvanceIII . 700 . . . 30259 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 30259 _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 . . . . . . . . . . . . . . . . 30259 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30259 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30259 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30259 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 30259 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30259 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 30259 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 30259 1 2 '2D 1H-1H NOESY' . . . 30259 1 3 '2D 1H-13C HSQC' . . . 30259 1 4 '2D 1H-15N HSQC' . . . 30259 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 GLY HA2 H 1 3.958 0.001 . . . . . . A 1 GLY HA2 . 30259 1 2 . 1 1 1 1 GLY HA3 H 1 3.958 0.001 . . . . . . A 1 GLY HA3 . 30259 1 3 . 1 1 1 1 GLY CA C 13 43.427 0.000 . . . . . . A 1 GLY CA . 30259 1 4 . 1 1 2 2 PHE H H 1 8.603 0.001 . . . . . . A 2 PHE H . 30259 1 5 . 1 1 2 2 PHE HA H 1 4.989 0.003 . . . . . . A 2 PHE HA . 30259 1 6 . 1 1 2 2 PHE HB2 H 1 3.254 0.008 . . . . . . A 2 PHE HB2 . 30259 1 7 . 1 1 2 2 PHE HB3 H 1 3.254 0.008 . . . . . . A 2 PHE HB3 . 30259 1 8 . 1 1 2 2 PHE HD1 H 1 7.356 0.003 . . . . . . A 2 PHE HD1 . 30259 1 9 . 1 1 2 2 PHE HD2 H 1 7.356 0.003 . . . . . . A 2 PHE HD2 . 30259 1 10 . 1 1 2 2 PHE HE1 H 1 7.237 0.000 . . . . . . A 2 PHE HE1 . 30259 1 11 . 1 1 2 2 PHE HE2 H 1 7.237 0.000 . . . . . . A 2 PHE HE2 . 30259 1 12 . 1 1 2 2 PHE HZ H 1 7.211 0.000 . . . . . . A 2 PHE HZ . 30259 1 13 . 1 1 2 2 PHE CA C 13 57.266 0.000 . . . . . . A 2 PHE CA . 30259 1 14 . 1 1 2 2 PHE CB C 13 40.978 0.000 . . . . . . A 2 PHE CB . 30259 1 15 . 1 1 2 2 PHE N N 15 120.594 0.000 . . . . . . A 2 PHE N . 30259 1 16 . 1 1 3 3 CYS H H 1 8.193 0.002 . . . . . . A 3 CYS H . 30259 1 17 . 1 1 3 3 CYS HA H 1 5.569 0.000 . . . . . . A 3 CYS HA . 30259 1 18 . 1 1 3 3 CYS HB2 H 1 2.854 0.003 . . . . . . A 3 CYS HB2 . 30259 1 19 . 1 1 3 3 CYS HB3 H 1 2.500 0.005 . . . . . . A 3 CYS HB3 . 30259 1 20 . 1 1 3 3 CYS CA C 13 55.813 0.000 . . . . . . A 3 CYS CA . 30259 1 21 . 1 1 3 3 CYS CB C 13 48.274 0.009 . . . . . . A 3 CYS CB . 30259 1 22 . 1 1 3 3 CYS N N 15 119.001 0.000 . . . . . . A 3 CYS N . 30259 1 23 . 1 1 4 4 TRP H H 1 9.244 0.001 . . . . . . A 4 TRP H . 30259 1 24 . 1 1 4 4 TRP HA H 1 4.862 0.000 . . . . . . A 4 TRP HA . 30259 1 25 . 1 1 4 4 TRP HB2 H 1 3.326 0.008 . . . . . . A 4 TRP HB2 . 30259 1 26 . 1 1 4 4 TRP HB3 H 1 3.326 0.008 . . . . . . A 4 TRP HB3 . 30259 1 27 . 1 1 4 4 TRP HD1 H 1 6.961 0.001 . . . . . . A 4 TRP HD1 . 30259 1 28 . 1 1 4 4 TRP HE1 H 1 9.978 0.001 . . . . . . A 4 TRP HE1 . 30259 1 29 . 1 1 4 4 TRP HE3 H 1 7.113 0.000 . . . . . . A 4 TRP HE3 . 30259 1 30 . 1 1 4 4 TRP HZ2 H 1 7.289 0.000 . . . . . . A 4 TRP HZ2 . 30259 1 31 . 1 1 4 4 TRP HZ3 H 1 6.818 0.003 . . . . . . A 4 TRP HZ3 . 30259 1 32 . 1 1 4 4 TRP HH2 H 1 6.968 0.005 . . . . . . A 4 TRP HH2 . 30259 1 33 . 1 1 4 4 TRP CB C 13 31.796 0.000 . . . . . . A 4 TRP CB . 30259 1 34 . 1 1 4 4 TRP N N 15 122.854 0.000 . . . . . . A 4 TRP N . 30259 1 35 . 1 1 4 4 TRP NE1 N 15 128.687 0.000 . . . . . . A 4 TRP NE1 . 30259 1 36 . 1 1 5 5 TYR H H 1 8.695 0.004 . . . . . . A 5 TYR H . 30259 1 37 . 1 1 5 5 TYR HA H 1 5.144 0.011 . . . . . . A 5 TYR HA . 30259 1 38 . 1 1 5 5 TYR HB2 H 1 2.710 0.007 . . . . . . A 5 TYR HB2 . 30259 1 39 . 1 1 5 5 TYR HB3 H 1 2.844 0.002 . . . . . . A 5 TYR HB3 . 30259 1 40 . 1 1 5 5 TYR HD1 H 1 6.881 0.002 . . . . . . A 5 TYR HD1 . 30259 1 41 . 1 1 5 5 TYR HD2 H 1 6.881 0.002 . . . . . . A 5 TYR HD2 . 30259 1 42 . 1 1 5 5 TYR HE1 H 1 6.757 0.007 . . . . . . A 5 TYR HE1 . 30259 1 43 . 1 1 5 5 TYR HE2 H 1 6.757 0.007 . . . . . . A 5 TYR HE2 . 30259 1 44 . 1 1 5 5 TYR CA C 13 57.688 0.000 . . . . . . A 5 TYR CA . 30259 1 45 . 1 1 6 6 VAL H H 1 8.921 0.001 . . . . . . A 6 VAL H . 30259 1 46 . 1 1 6 6 VAL HA H 1 4.359 0.004 . . . . . . A 6 VAL HA . 30259 1 47 . 1 1 6 6 VAL HB H 1 1.663 0.004 . . . . . . A 6 VAL HB . 30259 1 48 . 1 1 6 6 VAL HG11 H 1 0.938 0.003 . . . . . . A 6 VAL HG11 . 30259 1 49 . 1 1 6 6 VAL HG12 H 1 0.938 0.003 . . . . . . A 6 VAL HG12 . 30259 1 50 . 1 1 6 6 VAL HG13 H 1 0.938 0.003 . . . . . . A 6 VAL HG13 . 30259 1 51 . 1 1 6 6 VAL HG21 H 1 0.938 0.003 . . . . . . A 6 VAL HG21 . 30259 1 52 . 1 1 6 6 VAL HG22 H 1 0.938 0.003 . . . . . . A 6 VAL HG22 . 30259 1 53 . 1 1 6 6 VAL HG23 H 1 0.938 0.003 . . . . . . A 6 VAL HG23 . 30259 1 54 . 1 1 6 6 VAL CA C 13 60.896 0.000 . . . . . . A 6 VAL CA . 30259 1 55 . 1 1 6 6 VAL CB C 13 33.823 0.000 . . . . . . A 6 VAL CB . 30259 1 56 . 1 1 6 6 VAL CG1 C 13 20.989 0.000 . . . . . . A 6 VAL CG1 . 30259 1 57 . 1 1 6 6 VAL CG2 C 13 20.989 0.000 . . . . . . A 6 VAL CG2 . 30259 1 58 . 1 1 6 6 VAL N N 15 123.942 0.000 . . . . . . A 6 VAL N . 30259 1 59 . 1 1 7 7 CYS H H 1 8.770 0.002 . . . . . . A 7 CYS H . 30259 1 60 . 1 1 7 7 CYS HA H 1 5.766 0.003 . . . . . . A 7 CYS HA . 30259 1 61 . 1 1 7 7 CYS HB2 H 1 3.002 0.001 . . . . . . A 7 CYS HB2 . 30259 1 62 . 1 1 7 7 CYS HB3 H 1 2.439 0.004 . . . . . . A 7 CYS HB3 . 30259 1 63 . 1 1 7 7 CYS CA C 13 55.136 0.000 . . . . . . A 7 CYS CA . 30259 1 64 . 1 1 7 7 CYS CB C 13 47.526 0.004 . . . . . . A 7 CYS CB . 30259 1 65 . 1 1 7 7 CYS N N 15 119.001 0.000 . . . . . . A 7 CYS N . 30259 1 66 . 1 1 8 8 VAL H H 1 9.169 0.002 . . . . . . A 8 VAL H . 30259 1 67 . 1 1 8 8 VAL HA H 1 4.643 0.004 . . . . . . A 8 VAL HA . 30259 1 68 . 1 1 8 8 VAL HB H 1 2.274 0.002 . . . . . . A 8 VAL HB . 30259 1 69 . 1 1 8 8 VAL HG11 H 1 1.014 0.002 . . . . . . A 8 VAL HG11 . 30259 1 70 . 1 1 8 8 VAL HG12 H 1 1.014 0.002 . . . . . . A 8 VAL HG12 . 30259 1 71 . 1 1 8 8 VAL HG13 H 1 1.014 0.002 . . . . . . A 8 VAL HG13 . 30259 1 72 . 1 1 8 8 VAL HG21 H 1 0.929 0.000 . . . . . . A 8 VAL HG21 . 30259 1 73 . 1 1 8 8 VAL HG22 H 1 0.929 0.000 . . . . . . A 8 VAL HG22 . 30259 1 74 . 1 1 8 8 VAL HG23 H 1 0.929 0.000 . . . . . . A 8 VAL HG23 . 30259 1 75 . 1 1 8 8 VAL CA C 13 59.381 0.000 . . . . . . A 8 VAL CA . 30259 1 76 . 1 1 8 8 VAL CB C 13 35.795 0.000 . . . . . . A 8 VAL CB . 30259 1 77 . 1 1 8 8 VAL CG1 C 13 21.422 0.000 . . . . . . A 8 VAL CG1 . 30259 1 78 . 1 1 8 8 VAL N N 15 119.470 0.000 . . . . . . A 8 VAL N . 30259 1 79 . 1 1 9 9 TYR H H 1 8.692 0.003 . . . . . . A 9 TYR H . 30259 1 80 . 1 1 9 9 TYR HA H 1 5.105 0.014 . . . . . . A 9 TYR HA . 30259 1 81 . 1 1 9 9 TYR HB2 H 1 2.842 0.003 . . . . . . A 9 TYR HB2 . 30259 1 82 . 1 1 9 9 TYR HB3 H 1 2.721 0.006 . . . . . . A 9 TYR HB3 . 30259 1 83 . 1 1 9 9 TYR HD1 H 1 6.897 0.001 . . . . . . A 9 TYR HD1 . 30259 1 84 . 1 1 9 9 TYR HD2 H 1 6.897 0.001 . . . . . . A 9 TYR HD2 . 30259 1 85 . 1 1 9 9 TYR HE1 H 1 6.776 0.006 . . . . . . A 9 TYR HE1 . 30259 1 86 . 1 1 9 9 TYR HE2 H 1 6.776 0.006 . . . . . . A 9 TYR HE2 . 30259 1 87 . 1 1 9 9 TYR CA C 13 57.563 0.000 . . . . . . A 9 TYR CA . 30259 1 88 . 1 1 10 10 ARG H H 1 9.085 0.002 . . . . . . A 10 ARG H . 30259 1 89 . 1 1 10 10 ARG HA H 1 4.634 0.004 . . . . . . A 10 ARG HA . 30259 1 90 . 1 1 10 10 ARG HB2 H 1 1.778 0.002 . . . . . . A 10 ARG HB2 . 30259 1 91 . 1 1 10 10 ARG HB3 H 1 1.646 0.010 . . . . . . A 10 ARG HB3 . 30259 1 92 . 1 1 10 10 ARG HG2 H 1 1.536 0.004 . . . . . . A 10 ARG HG2 . 30259 1 93 . 1 1 10 10 ARG HG3 H 1 1.536 0.004 . . . . . . A 10 ARG HG3 . 30259 1 94 . 1 1 10 10 ARG HD2 H 1 3.234 0.003 . . . . . . A 10 ARG HD2 . 30259 1 95 . 1 1 10 10 ARG HD3 H 1 3.204 0.001 . . . . . . A 10 ARG HD3 . 30259 1 96 . 1 1 10 10 ARG HE H 1 7.222 0.001 . . . . . . A 10 ARG HE . 30259 1 97 . 1 1 10 10 ARG CA C 13 54.850 0.000 . . . . . . A 10 ARG CA . 30259 1 98 . 1 1 10 10 ARG CB C 13 32.286 0.007 . . . . . . A 10 ARG CB . 30259 1 99 . 1 1 10 10 ARG CG C 13 26.929 0.007 . . . . . . A 10 ARG CG . 30259 1 100 . 1 1 10 10 ARG CD C 13 43.492 0.001 . . . . . . A 10 ARG CD . 30259 1 101 . 1 1 10 10 ARG N N 15 124.480 0.000 . . . . . . A 10 ARG N . 30259 1 102 . 1 1 10 10 ARG NE N 15 124.810 0.000 . . . . . . A 10 ARG NE . 30259 1 103 . 1 1 11 11 ASN H H 1 9.640 0.002 . . . . . . A 11 ASN H . 30259 1 104 . 1 1 11 11 ASN HA H 1 4.402 0.004 . . . . . . A 11 ASN HA . 30259 1 105 . 1 1 11 11 ASN HB2 H 1 2.803 0.003 . . . . . . A 11 ASN HB2 . 30259 1 106 . 1 1 11 11 ASN HB3 H 1 3.101 0.002 . . . . . . A 11 ASN HB3 . 30259 1 107 . 1 1 11 11 ASN HD21 H 1 7.637 0.002 . . . . . . A 11 ASN HD21 . 30259 1 108 . 1 1 11 11 ASN HD22 H 1 6.948 0.005 . . . . . . A 11 ASN HD22 . 30259 1 109 . 1 1 11 11 ASN CA C 13 54.314 0.000 . . . . . . A 11 ASN CA . 30259 1 110 . 1 1 11 11 ASN CB C 13 37.550 0.003 . . . . . . A 11 ASN CB . 30259 1 111 . 1 1 11 11 ASN N N 15 125.632 0.000 . . . . . . A 11 ASN N . 30259 1 112 . 1 1 11 11 ASN ND2 N 15 112.770 0.011 . . . . . . A 11 ASN ND2 . 30259 1 113 . 1 1 12 12 GLY H H 1 8.584 0.002 . . . . . . A 12 GLY H . 30259 1 114 . 1 1 12 12 GLY HA2 H 1 3.678 0.002 . . . . . . A 12 GLY HA2 . 30259 1 115 . 1 1 12 12 GLY HA3 H 1 4.251 0.003 . . . . . . A 12 GLY HA3 . 30259 1 116 . 1 1 12 12 GLY CA C 13 45.333 0.004 . . . . . . A 12 GLY CA . 30259 1 117 . 1 1 12 12 GLY N N 15 102.628 0.000 . . . . . . A 12 GLY N . 30259 1 118 . 1 1 13 13 VAL H H 1 7.720 0.001 . . . . . . A 13 VAL H . 30259 1 119 . 1 1 13 13 VAL HA H 1 4.375 0.006 . . . . . . A 13 VAL HA . 30259 1 120 . 1 1 13 13 VAL HB H 1 2.109 0.001 . . . . . . A 13 VAL HB . 30259 1 121 . 1 1 13 13 VAL HG11 H 1 0.948 0.009 . . . . . . A 13 VAL HG11 . 30259 1 122 . 1 1 13 13 VAL HG12 H 1 0.948 0.009 . . . . . . A 13 VAL HG12 . 30259 1 123 . 1 1 13 13 VAL HG13 H 1 0.948 0.009 . . . . . . A 13 VAL HG13 . 30259 1 124 . 1 1 13 13 VAL HG21 H 1 0.948 0.009 . . . . . . A 13 VAL HG21 . 30259 1 125 . 1 1 13 13 VAL HG22 H 1 0.948 0.009 . . . . . . A 13 VAL HG22 . 30259 1 126 . 1 1 13 13 VAL HG23 H 1 0.948 0.009 . . . . . . A 13 VAL HG23 . 30259 1 127 . 1 1 13 13 VAL CA C 13 61.092 0.000 . . . . . . A 13 VAL CA . 30259 1 128 . 1 1 13 13 VAL CB C 13 34.551 0.000 . . . . . . A 13 VAL CB . 30259 1 129 . 1 1 13 13 VAL CG1 C 13 18.877 0.000 . . . . . . A 13 VAL CG1 . 30259 1 130 . 1 1 13 13 VAL CG2 C 13 18.877 0.000 . . . . . . A 13 VAL CG2 . 30259 1 131 . 1 1 13 13 VAL N N 15 120.364 0.000 . . . . . . A 13 VAL N . 30259 1 132 . 1 1 14 14 ARG H H 1 8.629 0.004 . . . . . . A 14 ARG H . 30259 1 133 . 1 1 14 14 ARG HA H 1 4.147 0.001 . . . . . . A 14 ARG HA . 30259 1 134 . 1 1 14 14 ARG HB2 H 1 1.691 0.000 . . . . . . A 14 ARG HB2 . 30259 1 135 . 1 1 14 14 ARG HB3 H 1 1.309 0.002 . . . . . . A 14 ARG HB3 . 30259 1 136 . 1 1 14 14 ARG HG2 H 1 1.222 0.001 . . . . . . A 14 ARG HG2 . 30259 1 137 . 1 1 14 14 ARG HG3 H 1 0.916 0.005 . . . . . . A 14 ARG HG3 . 30259 1 138 . 1 1 14 14 ARG HD2 H 1 3.031 0.003 . . . . . . A 14 ARG HD2 . 30259 1 139 . 1 1 14 14 ARG HD3 H 1 3.031 0.003 . . . . . . A 14 ARG HD3 . 30259 1 140 . 1 1 14 14 ARG HE H 1 7.092 0.002 . . . . . . A 14 ARG HE . 30259 1 141 . 1 1 14 14 ARG CA C 13 55.299 0.000 . . . . . . A 14 ARG CA . 30259 1 142 . 1 1 14 14 ARG CB C 13 30.678 0.009 . . . . . . A 14 ARG CB . 30259 1 143 . 1 1 14 14 ARG CG C 13 27.816 0.000 . . . . . . A 14 ARG CG . 30259 1 144 . 1 1 14 14 ARG CD C 13 43.570 0.000 . . . . . . A 14 ARG CD . 30259 1 145 . 1 1 14 14 ARG N N 15 127.525 0.000 . . . . . . A 14 ARG N . 30259 1 146 . 1 1 14 14 ARG NE N 15 124.662 0.000 . . . . . . A 14 ARG NE . 30259 1 147 . 1 1 15 15 VAL H H 1 9.163 0.000 . . . . . . A 15 VAL H . 30259 1 148 . 1 1 15 15 VAL HA H 1 4.243 0.002 . . . . . . A 15 VAL HA . 30259 1 149 . 1 1 15 15 VAL HB H 1 1.907 0.008 . . . . . . A 15 VAL HB . 30259 1 150 . 1 1 15 15 VAL HG11 H 1 0.811 0.002 . . . . . . A 15 VAL HG11 . 30259 1 151 . 1 1 15 15 VAL HG12 H 1 0.811 0.002 . . . . . . A 15 VAL HG12 . 30259 1 152 . 1 1 15 15 VAL HG13 H 1 0.811 0.002 . . . . . . A 15 VAL HG13 . 30259 1 153 . 1 1 15 15 VAL HG21 H 1 0.915 0.008 . . . . . . A 15 VAL HG21 . 30259 1 154 . 1 1 15 15 VAL HG22 H 1 0.915 0.008 . . . . . . A 15 VAL HG22 . 30259 1 155 . 1 1 15 15 VAL HG23 H 1 0.915 0.008 . . . . . . A 15 VAL HG23 . 30259 1 156 . 1 1 15 15 VAL CA C 13 61.491 0.000 . . . . . . A 15 VAL CA . 30259 1 157 . 1 1 15 15 VAL CB C 13 34.320 0.000 . . . . . . A 15 VAL CB . 30259 1 158 . 1 1 15 15 VAL CG1 C 13 20.770 0.000 . . . . . . A 15 VAL CG1 . 30259 1 159 . 1 1 15 15 VAL CG2 C 13 20.684 0.000 . . . . . . A 15 VAL CG2 . 30259 1 160 . 1 1 15 15 VAL N N 15 129.721 0.000 . . . . . . A 15 VAL N . 30259 1 161 . 1 1 16 16 CYS H H 1 8.591 0.001 . . . . . . A 16 CYS H . 30259 1 162 . 1 1 16 16 CYS HA H 1 5.791 0.004 . . . . . . A 16 CYS HA . 30259 1 163 . 1 1 16 16 CYS HB2 H 1 2.981 0.003 . . . . . . A 16 CYS HB2 . 30259 1 164 . 1 1 16 16 CYS HB3 H 1 2.602 0.004 . . . . . . A 16 CYS HB3 . 30259 1 165 . 1 1 16 16 CYS CA C 13 54.880 0.000 . . . . . . A 16 CYS CA . 30259 1 166 . 1 1 16 16 CYS CB C 13 48.492 0.010 . . . . . . A 16 CYS CB . 30259 1 167 . 1 1 16 16 CYS N N 15 122.934 0.000 . . . . . . A 16 CYS N . 30259 1 168 . 1 1 17 17 TYR H H 1 9.157 0.002 . . . . . . A 17 TYR H . 30259 1 169 . 1 1 17 17 TYR HA H 1 4.886 0.006 . . . . . . A 17 TYR HA . 30259 1 170 . 1 1 17 17 TYR HB2 H 1 2.906 0.004 . . . . . . A 17 TYR HB2 . 30259 1 171 . 1 1 17 17 TYR HB3 H 1 3.003 0.004 . . . . . . A 17 TYR HB3 . 30259 1 172 . 1 1 17 17 TYR HD1 H 1 6.972 0.001 . . . . . . A 17 TYR HD1 . 30259 1 173 . 1 1 17 17 TYR HD2 H 1 6.972 0.001 . . . . . . A 17 TYR HD2 . 30259 1 174 . 1 1 17 17 TYR HE1 H 1 6.650 0.002 . . . . . . A 17 TYR HE1 . 30259 1 175 . 1 1 17 17 TYR HE2 H 1 6.650 0.002 . . . . . . A 17 TYR HE2 . 30259 1 176 . 1 1 17 17 TYR N N 15 121.351 0.000 . . . . . . A 17 TYR N . 30259 1 177 . 1 1 18 18 ARG H H 1 8.707 0.002 . . . . . . A 18 ARG H . 30259 1 178 . 1 1 18 18 ARG HA H 1 4.200 0.000 . . . . . . A 18 ARG HA . 30259 1 179 . 1 1 18 18 ARG HB2 H 1 1.357 0.002 . . . . . . A 18 ARG HB2 . 30259 1 180 . 1 1 18 18 ARG HB3 H 1 1.633 0.003 . . . . . . A 18 ARG HB3 . 30259 1 181 . 1 1 18 18 ARG HG2 H 1 0.877 0.000 . . . . . . A 18 ARG HG2 . 30259 1 182 . 1 1 18 18 ARG HG3 H 1 1.126 0.004 . . . . . . A 18 ARG HG3 . 30259 1 183 . 1 1 18 18 ARG HD2 H 1 2.949 0.004 . . . . . . A 18 ARG HD2 . 30259 1 184 . 1 1 18 18 ARG HD3 H 1 2.949 0.004 . . . . . . A 18 ARG HD3 . 30259 1 185 . 1 1 18 18 ARG HE H 1 6.977 0.008 . . . . . . A 18 ARG HE . 30259 1 186 . 1 1 18 18 ARG CA C 13 55.299 0.000 . . . . . . A 18 ARG CA . 30259 1 187 . 1 1 18 18 ARG CB C 13 31.764 0.040 . . . . . . A 18 ARG CB . 30259 1 188 . 1 1 18 18 ARG CG C 13 27.788 0.028 . . . . . . A 18 ARG CG . 30259 1 189 . 1 1 18 18 ARG CD C 13 43.547 0.000 . . . . . . A 18 ARG CD . 30259 1 190 . 1 1 18 18 ARG N N 15 123.264 0.000 . . . . . . A 18 ARG N . 30259 1 191 . 1 1 19 19 ARG H H 1 8.669 0.004 . . . . . . A 19 ARG H . 30259 1 192 . 1 1 19 19 ARG HA H 1 4.287 0.003 . . . . . . A 19 ARG HA . 30259 1 193 . 1 1 19 19 ARG HB2 H 1 0.936 0.002 . . . . . . A 19 ARG HB2 . 30259 1 194 . 1 1 19 19 ARG HB3 H 1 0.552 0.001 . . . . . . A 19 ARG HB3 . 30259 1 195 . 1 1 19 19 ARG HG2 H 1 1.343 0.002 . . . . . . A 19 ARG HG2 . 30259 1 196 . 1 1 19 19 ARG HG3 H 1 1.209 0.002 . . . . . . A 19 ARG HG3 . 30259 1 197 . 1 1 19 19 ARG HD2 H 1 3.126 0.005 . . . . . . A 19 ARG HD2 . 30259 1 198 . 1 1 19 19 ARG HD3 H 1 3.126 0.005 . . . . . . A 19 ARG HD3 . 30259 1 199 . 1 1 19 19 ARG HE H 1 7.138 0.001 . . . . . . A 19 ARG HE . 30259 1 200 . 1 1 19 19 ARG CA C 13 54.084 0.000 . . . . . . A 19 ARG CA . 30259 1 201 . 1 1 19 19 ARG CB C 13 32.596 0.006 . . . . . . A 19 ARG CB . 30259 1 202 . 1 1 19 19 ARG CG C 13 26.707 0.003 . . . . . . A 19 ARG CG . 30259 1 203 . 1 1 19 19 ARG CD C 13 43.207 0.000 . . . . . . A 19 ARG CD . 30259 1 204 . 1 1 19 19 ARG N N 15 128.633 0.000 . . . . . . A 19 ARG N . 30259 1 205 . 1 1 19 19 ARG NE N 15 124.936 0.000 . . . . . . A 19 ARG NE . 30259 1 206 . 1 1 20 20 CYS H H 1 8.086 0.003 . . . . . . A 20 CYS H . 30259 1 207 . 1 1 20 20 CYS HA H 1 5.233 0.006 . . . . . . A 20 CYS HA . 30259 1 208 . 1 1 20 20 CYS HB2 H 1 2.819 0.002 . . . . . . A 20 CYS HB2 . 30259 1 209 . 1 1 20 20 CYS HB3 H 1 2.969 0.005 . . . . . . A 20 CYS HB3 . 30259 1 210 . 1 1 20 20 CYS CA C 13 55.070 0.000 . . . . . . A 20 CYS CA . 30259 1 211 . 1 1 20 20 CYS CB C 13 48.781 0.000 . . . . . . A 20 CYS CB . 30259 1 212 . 1 1 20 20 CYS N N 15 116.844 0.000 . . . . . . A 20 CYS N . 30259 1 213 . 1 1 21 21 ASN H H 1 8.753 0.002 . . . . . . A 21 ASN H . 30259 1 214 . 1 1 21 21 ASN HA H 1 4.905 0.012 . . . . . . A 21 ASN HA . 30259 1 215 . 1 1 21 21 ASN HB2 H 1 2.972 0.003 . . . . . . A 21 ASN HB2 . 30259 1 216 . 1 1 21 21 ASN HB3 H 1 3.282 0.005 . . . . . . A 21 ASN HB3 . 30259 1 217 . 1 1 21 21 ASN HD21 H 1 6.656 0.001 . . . . . . A 21 ASN HD21 . 30259 1 218 . 1 1 21 21 ASN HD22 H 1 7.715 0.001 . . . . . . A 21 ASN HD22 . 30259 1 219 . 1 1 21 21 ASN CA C 13 51.856 0.000 . . . . . . A 21 ASN CA . 30259 1 220 . 1 1 21 21 ASN CB C 13 39.300 0.001 . . . . . . A 21 ASN CB . 30259 1 221 . 1 1 21 21 ASN N N 15 121.545 0.000 . . . . . . A 21 ASN N . 30259 1 222 . 1 1 21 21 ASN ND2 N 15 110.791 0.003 . . . . . . A 21 ASN ND2 . 30259 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 30259 _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 ; # Number of dimensions 2 # INAME 1 H # INAME 2 h # CYANAFORMAT Hh 2 1.222 8.630 1 T 5.777e+05 0.00e+00 a 0 237 228 0 3 2.843 2.716 1 T 2.528e+07 0.00e+00 a 0 142 141 0 6 1.691 1.222 1 T 2.638e+06 0.00e+00 a 0 233 237 0 11 3.002 8.771 1 T 4.257e+06 0.00e+00 a 0 113 108 0 16 3.285 2.973 1 T 9.999e+06 0.00e+00 a 0 377 378 0 19 3.134 7.138 1 T 2.499e+06 0.00e+00 a 0 349 351 0 23 3.228 7.222 1 T 1.393e+06 0.00e+00 a 0 173 177 0 25 6.967 6.967 1 T 1.909e+08 0.00e+00 a 0 63 63 0 26 1.632 1.128 1 T 1.755e+06 0.00e+00 a 0 313 317 0 27 1.777 1.777 1 T 3.525e+07 0.00e+00 a 0 166 166 0 29 1.222 1.310 1 T 1.510e+07 0.00e+00 a 0 237 232 0 30 3.002 3.002 1 T 1.057e+08 0.00e+00 a 0 113 113 0 31 2.819 2.967 1 T 2.351e+07 0.00e+00 a 0 366 367 0 33 0.918 7.092 1 T 8.876e+05 0.00e+00 a 0 236 244 0 34 2.819 2.819 1 T 8.403e+07 0.00e+00 a 0 366 366 0 36 3.678 4.253 1 T 5.722e+06 0.00e+00 a 0 205 206 0 37 4.147 4.147 1 T 3.424e+07 0.00e+00 a 0 230 230 0 39 2.442 2.442 1 T 2.327e+07 0.00e+00 a 0 112 112 0 41 7.138 7.138 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1 T 1.696e+05 0.00e+00 a 0 0 0 0 696 4.879 8.922 1 T 2.064e+05 0.00e+00 a 0 0 90 0 697 4.873 8.700 1 T 1.256e+07 0.00e+00 a 0 286 308 0 698 4.887 8.602 1 T 2.432e+05 0.00e+00 a 0 0 8 0 699 5.115 9.167 1 T 1.622e+06 0.00e+00 a 0 0 119 0 700 5.103 9.084 1 T 8.943e+06 0.00e+00 a 0 139 161 0 701 5.148 8.922 1 T 9.438e+06 0.00e+00 a 0 68 90 0 702 5.237 8.753 1 T 7.122e+06 0.00e+00 a 0 364 373 0 703 5.118 8.586 1 T 1.823e+05 0.00e+00 a 0 0 203 0 704 5.235 8.604 1 T 2.208e+05 0.00e+00 a 0 0 8 0 705 5.237 9.244 1 T 1.411e+06 0.00e+00 a 0 364 42 0 707 5.569 8.753 1 T 1.310e+06 0.00e+00 a 0 33 373 0 708 5.569 9.244 1 T 8.535e+06 0.00e+00 a 0 33 42 0 709 5.569 8.670 1 T 3.555e+05 0.00e+00 a 0 33 335 0 710 5.569 8.603 1 T 1.449e+05 0.00e+00 a 0 33 8 0 712 5.794 8.922 1 T 5.137e+05 0.00e+00 a 0 275 90 0 713 5.784 9.167 1 T 1.755e+07 0.00e+00 a 0 275 119 0 714 5.780 8.697 1 T 1.477e+05 0.00e+00 a 0 0 66 0 715 7.113 9.244 1 T 1.721e+06 0.00e+00 a 0 56 42 0 716 6.967 9.244 1 T 2.474e+05 0.00e+00 a 0 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63 0 818 2.994 6.656 1 T 7.593e+05 0.00e+00 a 0 0 383 0 819 3.126 6.650 1 T 6.886e+05 0.00e+00 a 0 0 292 0 820 3.268 6.657 1 T 6.475e+05 0.00e+00 a 0 0 383 0 822 3.103 7.720 1 T 1.828e+05 0.00e+00 a 0 0 210 0 823 2.977 7.355 1 T 1.364e+05 0.00e+00 a 0 0 15 0 824 3.322 6.761 1 T 1.146e+05 0.00e+00 a 0 0 74 0 825 3.678 6.897 1 T 7.874e+05 0.00e+00 a 0 205 144 0 826 3.678 6.784 1 T 3.072e+05 0.00e+00 a 0 205 145 0 828 2.504 7.113 1 T 2.656e+05 0.00e+00 a 0 35 56 0 829 4.248 7.720 1 T 1.098e+06 0.00e+00 a 0 206 210 0 830 3.958 7.354 1 T 3.112e+05 0.00e+00 a 0 5 15 0 831 4.200 6.761 1 T 5.563e+05 0.00e+00 a 0 310 74 0 832 4.380 6.781 1 T 3.315e+05 0.00e+00 a 0 0 145 0 833 4.638 6.897 1 T 7.373e+05 0.00e+00 a 0 163 144 0 834 4.304 6.646 1 T 1.705e+05 0.00e+00 a 0 0 292 0 835 4.634 7.720 1 T 2.107e+05 0.00e+00 a 0 0 210 0 836 4.818 7.715 1 T 4.311e+05 0.00e+00 a 0 0 384 0 837 4.815 7.637 1 T 7.062e+05 0.00e+00 a 0 0 198 0 838 4.987 7.359 1 T 1.097e+06 0.00e+00 a 0 10 15 0 839 4.990 7.289 1 T 2.119e+05 0.00e+00 a 0 10 62 0 840 4.862 7.113 1 T 5.271e+05 0.00e+00 a 0 44 56 0 841 4.883 6.970 1 T 2.285e+06 0.00e+00 a 0 0 291 0 842 4.359 6.960 1 T 7.822e+05 0.00e+00 a 0 0 55 0 843 5.108 7.715 1 T 4.513e+05 0.00e+00 a 0 0 384 0 844 4.189 6.898 1 T 1.524e+06 0.00e+00 a 0 0 144 0 845 4.362 6.891 1 T 5.712e+05 0.00e+00 a 0 0 0 0 846 4.647 6.781 1 T 1.531e+05 0.00e+00 a 0 121 145 0 847 4.886 6.813 1 T 2.994e+05 0.00e+00 a 0 0 60 0 848 4.873 6.761 1 T 5.866e+05 0.00e+00 a 0 0 74 0 850 4.868 6.897 1 T 1.379e+06 0.00e+00 a 0 0 144 0 851 4.734 6.884 1 T 2.417e+05 0.00e+00 a 0 0 73 0 852 4.820 6.653 1 T 5.115e+05 0.00e+00 a 0 0 292 0 854 5.237 7.113 1 T 7.338e+05 0.00e+00 a 0 364 56 0 855 5.569 7.113 1 T 2.588e+06 0.00e+00 a 0 33 56 0 856 5.148 6.960 1 T 4.273e+05 0.00e+00 a 0 68 55 0 857 5.103 6.897 1 T 2.915e+06 0.00e+00 a 0 139 144 0 858 5.238 6.812 1 T 9.301e+05 0.00e+00 a 0 364 60 0 859 5.148 6.766 1 T 4.623e+05 0.00e+00 a 0 68 74 0 860 5.569 6.813 1 T 5.674e+05 0.00e+00 a 0 33 60 0 862 5.790 6.968 1 T 7.866e+05 0.00e+00 a 0 0 63 0 863 5.805 6.903 1 T 2.998e+05 0.00e+00 a 0 0 0 0 864 5.795 6.656 1 T 1.998e+05 0.00e+00 a 0 0 383 0 865 5.569 7.353 1 T 2.025e+05 0.00e+00 a 0 33 15 0 867 5.571 6.961 1 T 2.437e+05 0.00e+00 a 0 0 55 0 869 5.603 6.914 1 T 1.868e+05 0.00e+00 a 0 0 0 0 871 6.820 7.354 1 T 6.612e+05 0.00e+00 a 0 0 15 0 872 7.125 7.356 1 T 1.702e+06 0.00e+00 a 0 0 15 0 873 6.633 7.095 1 T 1.133e+06 0.00e+00 a 0 0 244 0 874 3.037 6.779 1 T 1.103e+06 0.00e+00 a 0 0 145 0 875 0.811 5.790 1 T 2.716e+05 0.00e+00 a 0 260 275 0 876 0.941 5.768 1 T 1.081e+06 0.00e+00 a 0 105 110 0 877 1.664 5.784 1 T 1.926e+05 0.00e+00 a 0 0 0 0 878 1.225 5.768 1 T 1.609e+05 0.00e+00 a 0 0 110 0 879 0.902 5.569 1 T 1.478e+05 0.00e+00 a 0 0 33 0 881 2.504 5.229 1 T 2.282e+05 0.00e+00 a 0 35 364 0 882 2.701 5.787 1 T 2.422e+05 0.00e+00 a 0 0 0 0 883 2.981 5.569 1 T 6.379e+05 0.00e+00 a 0 0 33 0 884 3.301 5.569 1 T 2.457e+05 0.00e+00 a 0 0 33 0 885 2.842 5.140 1 T 4.257e+05 0.00e+00 a 0 0 68 0 886 2.845 5.090 1 T 3.691e+05 0.00e+00 a 0 142 139 0 887 4.147 5.103 1 T 5.116e+05 0.00e+00 a 0 230 139 0 888 4.200 5.148 1 T 7.079e+05 0.00e+00 a 0 310 68 0 889 4.254 5.789 1 T 3.126e+05 0.00e+00 a 0 0 275 0 890 4.359 5.768 1 T 2.219e+05 0.00e+00 a 0 92 110 0 891 4.645 5.765 1 T 2.510e+05 0.00e+00 a 0 121 110 0 892 5.237 5.569 1 T 5.632e+06 0.00e+00 a 0 364 33 0 893 4.991 5.569 1 T 2.408e+05 0.00e+00 a 0 10 33 0 894 4.862 5.569 1 T 2.052e+05 0.00e+00 a 0 44 33 0 895 4.888 5.794 1 T 2.201e+05 0.00e+00 a 0 286 275 0 896 4.986 4.985 1 T 1.214e+06 0.00e+00 a 0 10 10 0 897 0.553 4.200 1 T 1.994e+05 0.00e+00 a 0 339 310 0 898 1.311 4.365 1 T 2.176e+05 0.00e+00 a 0 0 92 0 899 1.643 4.631 1 T 2.402e+05 0.00e+00 a 0 165 163 0 900 1.791 4.630 1 T 1.773e+05 0.00e+00 a 0 0 163 0 901 1.917 4.149 1 T 2.570e+05 0.00e+00 a 0 259 230 0 902 2.819 4.285 1 T 1.995e+05 0.00e+00 a 0 366 337 0 903 2.707 4.207 1 T 1.848e+05 0.00e+00 a 0 0 0 0 904 2.730 4.148 1 T 1.987e+05 0.00e+00 a 0 0 230 0 905 2.989 4.246 1 T 3.175e+05 0.00e+00 a 0 0 257 0 906 2.504 4.200 1 T 1.511e+05 0.00e+00 a 0 0 310 0 907 2.442 4.147 1 T 1.463e+05 0.00e+00 a 0 0 230 0 908 3.268 3.958 1 T 7.717e+05 0.00e+00 a 0 0 5 0 909 2.977 3.958 1 T 2.391e+05 0.00e+00 a 0 0 5 0 910 3.674 4.200 1 T 6.032e+06 0.00e+00 a 0 0 310 0 913 0.881 2.849 1 T 5.271e+05 0.00e+00 a 0 0 0 0 914 1.131 2.852 1 T 3.918e+05 0.00e+00 a 0 0 36 0 915 0.875 2.504 1 T 1.179e+06 0.00e+00 a 0 0 35 0 916 1.126 2.504 1 T 1.094e+06 0.00e+00 a 0 0 35 0 917 0.914 2.434 1 T 1.086e+06 0.00e+00 a 0 0 112 0 918 1.233 2.433 1 T 9.441e+05 0.00e+00 a 0 0 112 0 919 2.981 3.248 1 T 1.216e+07 0.00e+00 a 0 0 14 0 921 2.842 3.320 1 T 6.595e+05 0.00e+00 a 0 0 48 0 922 2.708 3.326 1 T 2.238e+05 0.00e+00 a 0 0 0 0 923 2.606 3.269 1 T 2.414e+05 0.00e+00 a 0 0 0 0 924 2.451 3.138 1 T 2.508e+05 0.00e+00 a 0 0 0 0 925 2.505 3.323 1 T 1.770e+05 0.00e+00 a 0 0 0 0 926 2.726 3.240 1 T 2.087e+05 0.00e+00 a 0 0 0 0 927 2.700 3.162 1 T 1.737e+05 0.00e+00 a 0 0 0 0 928 2.279 2.838 1 T 2.762e+05 0.00e+00 a 0 123 142 0 929 2.275 2.732 1 T 2.622e+05 0.00e+00 a 0 123 141 0 933 1.777 3.204 1 T 6.434e+05 0.00e+00 a 0 166 174 0 934 1.643 3.204 1 T 1.234e+06 0.00e+00 a 0 165 174 0 935 1.538 3.204 1 T 7.250e+05 0.00e+00 a 0 171 174 0 936 1.691 2.109 1 T 3.169e+05 0.00e+00 a 0 233 214 0 937 1.792 2.109 1 T 2.225e+05 0.00e+00 a 0 0 214 0 938 1.919 2.276 1 T 1.602e+05 0.00e+00 a 0 0 123 0 939 1.690 2.271 1 T 1.561e+05 0.00e+00 a 0 0 123 0 940 1.691 2.436 1 T 1.548e+05 0.00e+00 a 0 0 112 0 941 0.927 1.777 1 T 1.593e+06 0.00e+00 a 0 0 166 0 942 1.358 1.128 1 T 3.075e+06 0.00e+00 a 0 312 317 0 943 1.222 0.918 1 T 8.130e+06 0.00e+00 a 0 237 236 0 944 1.128 0.877 1 T 7.970e+06 0.00e+00 a 0 317 316 0 946 4.649 2.273 1 T 2.977e+06 0.00e+00 a 0 121 123 0 947 4.377 2.109 1 T 1.064e+06 0.00e+00 a 0 212 214 0 948 4.254 1.913 1 T 1.292e+06 0.00e+00 a 0 206 0 0 949 4.641 1.777 1 T 1.668e+06 0.00e+00 a 0 121 166 0 950 4.636 1.643 1 T 1.938e+06 0.00e+00 a 0 163 165 0 951 4.635 1.538 1 T 9.345e+05 0.00e+00 a 0 163 171 0 952 4.357 1.658 1 T 1.431e+06 0.00e+00 a 0 92 94 0 953 4.200 1.632 1 T 9.119e+05 0.00e+00 a 0 310 313 0 954 4.147 1.691 1 T 1.035e+06 0.00e+00 a 0 230 233 0 955 4.891 1.632 1 T 2.681e+05 0.00e+00 a 0 286 313 0 956 5.148 1.656 1 T 3.091e+05 0.00e+00 a 0 68 94 0 957 5.241 2.494 1 T 4.054e+05 0.00e+00 a 0 364 35 0 958 5.148 2.705 1 T 2.885e+06 0.00e+00 a 0 68 70 0 959 5.126 2.833 1 T 2.662e+06 0.00e+00 a 0 0 0 0 960 5.237 2.967 1 T 2.460e+06 0.00e+00 a 0 0 0 0 961 5.237 2.819 1 T 1.806e+06 0.00e+00 a 0 364 366 0 962 5.103 2.723 1 T 2.818e+06 0.00e+00 a 0 139 141 0 963 4.990 3.256 1 T 4.559e+06 0.00e+00 a 0 10 14 0 964 4.862 3.320 1 T 8.605e+06 0.00e+00 a 0 44 48 0 965 4.889 3.001 1 T 4.316e+06 0.00e+00 a 0 286 289 0 966 4.893 2.903 1 T 3.245e+06 0.00e+00 a 0 286 288 0 967 4.862 2.698 1 T 3.063e+05 0.00e+00 a 0 44 70 0 968 4.640 2.729 1 T 4.289e+05 0.00e+00 a 0 121 141 0 969 4.640 2.836 1 T 5.006e+05 0.00e+00 a 0 121 142 0 970 4.409 2.802 1 T 9.493e+05 0.00e+00 a 0 190 192 0 971 4.409 3.096 1 T 1.409e+06 0.00e+00 a 0 190 193 0 972 4.292 3.123 1 T 1.145e+06 0.00e+00 a 0 337 349 0 973 4.204 2.707 1 T 2.656e+05 0.00e+00 a 0 0 0 0 974 4.635 3.240 1 T 4.849e+05 0.00e+00 a 0 163 173 0 975 4.889 3.252 1 T 1.779e+06 0.00e+00 a 0 0 0 0 976 3.960 3.256 1 T 4.762e+05 0.00e+00 a 0 0 14 0 977 5.569 2.966 1 T 5.409e+05 0.00e+00 a 0 33 378 0 978 5.569 2.849 1 T 1.115e+06 0.00e+00 a 0 33 71 0 979 5.569 2.494 1 T 1.886e+06 0.00e+00 a 0 33 35 0 980 4.887 1.358 1 T 2.758e+05 0.00e+00 a 0 286 312 0 981 4.200 1.342 1 T 1.637e+06 0.00e+00 a 0 310 344 0 982 5.781 2.433 1 T 2.336e+06 0.00e+00 a 0 0 0 0 983 5.798 2.599 1 T 2.294e+06 0.00e+00 a 0 275 277 0 984 5.781 2.996 1 T 1.832e+06 0.00e+00 a 0 275 289 0 985 4.147 1.310 1 T 1.657e+06 0.00e+00 a 0 230 232 0 986 4.147 1.224 1 T 1.195e+06 0.00e+00 a 0 230 237 0 987 4.200 1.120 1 T 7.769e+05 0.00e+00 a 0 310 317 0 988 4.290 1.207 1 T 7.492e+05 0.00e+00 a 0 337 343 0 989 4.377 1.310 1 T 2.305e+05 0.00e+00 a 0 212 232 0 990 4.645 1.011 1 T 2.706e+06 0.00e+00 a 0 121 125 0 991 4.298 0.553 1 T 1.370e+06 0.00e+00 a 0 337 339 0 992 3.130 0.553 1 T 6.815e+05 0.00e+00 a 0 349 339 0 993 3.234 1.524 1 T 6.897e+05 0.00e+00 a 0 173 171 0 994 3.204 1.643 1 T 1.242e+06 0.00e+00 a 0 174 165 0 995 3.204 1.777 1 T 9.787e+05 0.00e+00 a 0 174 166 0 996 3.037 1.691 1 T 1.665e+06 0.00e+00 a 0 242 233 0 997 2.957 1.632 1 T 1.381e+06 0.00e+00 a 0 322 313 0 998 2.955 1.342 1 T 2.120e+06 0.00e+00 a 0 322 344 0 999 3.126 1.342 1 T 1.520e+06 0.00e+00 a 0 349 344 0 1000 3.134 1.214 1 T 1.465e+06 0.00e+00 a 0 349 343 0 1001 3.035 1.223 1 T 2.298e+06 0.00e+00 a 0 242 237 0 1002 3.037 1.310 1 T 2.766e+06 0.00e+00 a 0 242 232 0 1003 2.952 1.118 1 T 1.470e+06 0.00e+00 a 0 322 317 0 1004 3.013 2.433 1 T 1.549e+07 0.00e+00 a 0 0 0 0 1005 2.863 2.486 1 T 1.324e+07 0.00e+00 a 0 36 35 0 1006 2.986 2.592 1 T 1.353e+07 0.00e+00 a 0 278 277 0 1025 7.299 9.978 1 T 2.467e+06 0.00e+00 a 0 0 59 0 1026 8.699 9.166 1 T 8.862e+05 0.00e+00 a 0 0 119 0 1027 9.057 9.163 1 T 1.525e+06 0.00e+00 a 0 0 255 0 1028 9.041 8.922 1 T 3.525e+05 0.00e+00 a 0 0 90 0 1030 6.903 8.634 1 T 3.092e+05 0.00e+00 a 0 0 0 0 1031 1.691 8.585 1 T 2.498e+05 0.00e+00 a 0 233 203 0 1032 0.818 8.591 1 T 1.244e+06 0.00e+00 a 0 260 273 0 1033 0.915 8.591 1 T 1.082e+06 0.00e+00 a 0 261 273 0 1034 2.119 8.585 1 T 1.171e+05 0.00e+00 a 0 0 203 0 1037 7.609 7.715 1 T 9.367e+05 0.00e+00 a 0 0 384 0 1038 7.556 7.715 1 T 2.989e+05 0.00e+00 a 0 0 384 0 1039 6.950 7.720 1 T 4.706e+05 0.00e+00 a 0 0 210 0 1040 1.336 6.897 1 T 1.376e+06 0.00e+00 a 0 0 144 0 1041 1.208 6.972 1 T 8.244e+05 0.00e+00 a 0 0 291 0 1042 6.656 7.139 1 T 8.133e+05 0.00e+00 a 0 0 351 0 1044 1.920 6.967 1 T 1.822e+05 0.00e+00 a 0 0 63 0 1045 0.937 6.964 1 T 6.409e+06 0.00e+00 a 0 0 63 0 1046 1.129 6.898 1 T 2.467e+05 0.00e+00 a 0 0 144 0 1047 0.927 6.897 1 T 1.168e+06 0.00e+00 a 0 0 144 0 1048 0.827 6.971 1 T 1.198e+06 0.00e+00 a 0 0 291 0 1049 6.230 6.741 1 T 1.742e+05 0.00e+00 a 0 0 0 0 1050 6.234 6.671 1 T 2.186e+05 0.00e+00 a 0 0 0 0 1051 3.678 4.367 1 T 2.697e+05 0.00e+00 a 0 0 92 0 1052 3.012 4.356 1 T 1.943e+05 0.00e+00 a 0 0 92 0 1053 2.111 4.351 1 T 4.355e+05 0.00e+00 a 0 0 92 0 1055 2.732 3.677 1 T 2.956e+05 0.00e+00 a 0 0 205 0 1056 2.808 3.084 1 T 1.012e+07 0.00e+00 a 0 0 0 0 1057 0.551 1.346 1 T 1.601e+06 0.00e+00 a 0 0 344 0 1058 0.548 1.207 1 T 1.353e+06 0.00e+00 a 0 0 343 0 1059 0.881 1.112 1 T 8.368e+06 0.00e+00 a 0 0 0 0 1060 0.932 1.538 1 T 1.828e+06 0.00e+00 a 0 0 171 0 1061 1.631 2.497 1 T 1.428e+05 0.00e+00 a 0 0 35 0 1062 1.359 2.500 1 T 1.318e+05 0.00e+00 a 0 0 35 0 1064 2.280 6.899 1 T 1.808e+05 0.00e+00 a 0 0 144 0 1065 1.354 9.244 1 T 1.440e+05 0.00e+00 a 0 0 42 0 1066 3.680 9.645 1 T 1.391e+05 0.00e+00 a 0 0 188 0 1067 4.819 9.978 1 T 1.721e+05 0.00e+00 a 0 0 59 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 . . 13.0 ppm . . . 4.70 . . 30259 1 2 . . H 1 H . . 13.0 ppm . . . 4.70 . . 30259 1 stop_ save_