data_30260 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30260 _Entry.Title ; Solution structure of arenicin-3 synthetic analog. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-01 _Entry.Accession_date 2017-03-01 _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. . . 30260 2 M. Mobli M. . . . 30260 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30260 'antimicrobial peptide' . 30260 b-hairpin . 30260 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30260 spectral_peak_list 1 30260 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 61 30260 '15N chemical shifts' 23 30260 '1H chemical shifts' 137 30260 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 . 30260 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5V11 'BMRB Entry Tracking System' 30260 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30260 _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 synthetic analog. ; _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. . . 30260 1 2 M. Mobli M. . . . 30260 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30260 _Assembly.ID 1 _Assembly.Name AA139 _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 . . . . . . 30260 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30260 _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 ; GFCWYVCARRNGARVCYRRC 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 2559.013 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'arenicin-3 synthetic analog' _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 . 30260 1 2 . PHE . 30260 1 3 . CYS . 30260 1 4 . TRP . 30260 1 5 . TYR . 30260 1 6 . VAL . 30260 1 7 . CYS . 30260 1 8 . ALA . 30260 1 9 . ARG . 30260 1 10 . ARG . 30260 1 11 . ASN . 30260 1 12 . GLY . 30260 1 13 . ALA . 30260 1 14 . ARG . 30260 1 15 . VAL . 30260 1 16 . CYS . 30260 1 17 . TYR . 30260 1 18 . ARG . 30260 1 19 . ARG . 30260 1 20 . CYS . 30260 1 21 . ASN . 30260 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 30260 1 . PHE 2 2 30260 1 . CYS 3 3 30260 1 . TRP 4 4 30260 1 . TYR 5 5 30260 1 . VAL 6 6 30260 1 . CYS 7 7 30260 1 . ALA 8 8 30260 1 . ARG 9 9 30260 1 . ARG 10 10 30260 1 . ASN 11 11 30260 1 . GLY 12 12 30260 1 . ALA 13 13 30260 1 . ARG 14 14 30260 1 . VAL 15 15 30260 1 . CYS 16 16 30260 1 . TYR 17 17 30260 1 . ARG 18 18 30260 1 . ARG 19 19 30260 1 . CYS 20 20 30260 1 . ASN 21 21 30260 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 30260 _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 . . . . . . . . . . . . . 30260 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 30260 _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' . . . . . . . . . . . . . . . . 30260 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30260 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.5 mM AA139, 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 AA139 'natural abundance' 1 $assembly 1 $entity_1 . . 2.5 . . mM . . . . 30260 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 30260 _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 30260 1 pressure 1 0.01 atm 30260 1 temperature 298 0.2 K 30260 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30260 _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.' . . 30260 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30260 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30260 _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 . . 30260 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30260 2 'peak picking' 30260 2 'structure calculation' 30260 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 30260 _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 30260 _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 . . . 30260 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 30260 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30260 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30260 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30260 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30260 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 30260 _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 . . . . . 30260 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 30260 _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-15N HSQC' . . . 30260 1 2 '2D 1H-13C HSQC' . . . 30260 1 3 '2D 1H-1H TOCSY' . . . 30260 1 4 '2D 1H-1H NOESY' . . . 30260 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 3.954 0.008 . . . . . . A 1 GLY HA2 . 30260 1 2 . 1 1 1 1 GLY HA3 H 1 3.954 0.008 . . . . . . A 1 GLY HA3 . 30260 1 3 . 1 1 1 1 GLY CA C 13 43.536 0.000 . . . . . . A 1 GLY CA . 30260 1 4 . 1 1 2 2 PHE H H 1 8.791 0.004 . . . . . . A 2 PHE H . 30260 1 5 . 1 1 2 2 PHE HA H 1 4.944 0.010 . . . . . . A 2 PHE HA . 30260 1 6 . 1 1 2 2 PHE HB2 H 1 3.230 0.004 . . . . . . A 2 PHE HB2 . 30260 1 7 . 1 1 2 2 PHE HB3 H 1 3.230 0.004 . . . . . . A 2 PHE HB3 . 30260 1 8 . 1 1 2 2 PHE HD1 H 1 7.335 0.004 . . . . . . A 2 PHE HD1 . 30260 1 9 . 1 1 2 2 PHE HD2 H 1 7.335 0.004 . . . . . . A 2 PHE HD2 . 30260 1 10 . 1 1 2 2 PHE HE1 H 1 7.260 0.007 . . . . . . A 2 PHE HE1 . 30260 1 11 . 1 1 2 2 PHE HE2 H 1 7.260 0.007 . . . . . . A 2 PHE HE2 . 30260 1 12 . 1 1 2 2 PHE HZ H 1 7.222 0.004 . . . . . . A 2 PHE HZ . 30260 1 13 . 1 1 2 2 PHE CA C 13 55.967 0.000 . . . . . . A 2 PHE CA . 30260 1 14 . 1 1 2 2 PHE CB C 13 40.894 0.000 . . . . . . A 2 PHE CB . 30260 1 15 . 1 1 2 2 PHE CD1 C 13 132.247 0.000 . . . . . . A 2 PHE CD1 . 30260 1 16 . 1 1 2 2 PHE CE1 C 13 131.553 0.000 . . . . . . A 2 PHE CE1 . 30260 1 17 . 1 1 2 2 PHE CZ C 13 129.795 0.000 . . . . . . A 2 PHE CZ . 30260 1 18 . 1 1 2 2 PHE N N 15 121.251 0.000 . . . . . . A 2 PHE N . 30260 1 19 . 1 1 3 3 CYS H H 1 8.192 0.003 . . . . . . A 3 CYS H . 30260 1 20 . 1 1 3 3 CYS HA H 1 5.600 0.003 . . . . . . A 3 CYS HA . 30260 1 21 . 1 1 3 3 CYS HB2 H 1 2.863 0.001 . . . . . . A 3 CYS HB2 . 30260 1 22 . 1 1 3 3 CYS HB3 H 1 2.492 0.004 . . . . . . A 3 CYS HB3 . 30260 1 23 . 1 1 3 3 CYS CA C 13 55.824 0.000 . . . . . . A 3 CYS CA . 30260 1 24 . 1 1 3 3 CYS CB C 13 48.185 0.000 . . . . . . A 3 CYS CB . 30260 1 25 . 1 1 3 3 CYS N N 15 119.279 0.000 . . . . . . A 3 CYS N . 30260 1 26 . 1 1 4 4 TRP H H 1 9.251 0.001 . . . . . . A 4 TRP H . 30260 1 27 . 1 1 4 4 TRP HA H 1 4.850 0.009 . . . . . . A 4 TRP HA . 30260 1 28 . 1 1 4 4 TRP HB2 H 1 3.305 0.002 . . . . . . A 4 TRP HB2 . 30260 1 29 . 1 1 4 4 TRP HB3 H 1 3.305 0.002 . . . . . . A 4 TRP HB3 . 30260 1 30 . 1 1 4 4 TRP HD1 H 1 6.983 0.008 . . . . . . A 4 TRP HD1 . 30260 1 31 . 1 1 4 4 TRP HE1 H 1 9.984 0.004 . . . . . . A 4 TRP HE1 . 30260 1 32 . 1 1 4 4 TRP HE3 H 1 7.159 0.004 . . . . . . A 4 TRP HE3 . 30260 1 33 . 1 1 4 4 TRP HZ2 H 1 7.279 0.006 . . . . . . A 4 TRP HZ2 . 30260 1 34 . 1 1 4 4 TRP HZ3 H 1 6.893 0.010 . . . . . . A 4 TRP HZ3 . 30260 1 35 . 1 1 4 4 TRP HH2 H 1 6.999 0.007 . . . . . . A 4 TRP HH2 . 30260 1 36 . 1 1 4 4 TRP CB C 13 31.884 0.000 . . . . . . A 4 TRP CB . 30260 1 37 . 1 1 4 4 TRP CD1 C 13 127.338 0.000 . . . . . . A 4 TRP CD1 . 30260 1 38 . 1 1 4 4 TRP CE3 C 13 122.807 0.000 . . . . . . A 4 TRP CE3 . 30260 1 39 . 1 1 4 4 TRP CZ2 C 13 113.913 0.000 . . . . . . A 4 TRP CZ2 . 30260 1 40 . 1 1 4 4 TRP CZ3 C 13 121.827 0.000 . . . . . . A 4 TRP CZ3 . 30260 1 41 . 1 1 4 4 TRP CH2 C 13 123.857 0.000 . . . . . . A 4 TRP CH2 . 30260 1 42 . 1 1 4 4 TRP N N 15 122.880 0.000 . . . . . . A 4 TRP N . 30260 1 43 . 1 1 4 4 TRP NE1 N 15 128.711 0.000 . . . . . . A 4 TRP NE1 . 30260 1 44 . 1 1 5 5 TYR H H 1 8.699 0.010 . . . . . . A 5 TYR H . 30260 1 45 . 1 1 5 5 TYR HA H 1 5.087 0.009 . . . . . . A 5 TYR HA . 30260 1 46 . 1 1 5 5 TYR HB2 H 1 2.940 0.006 . . . . . . A 5 TYR HB2 . 30260 1 47 . 1 1 5 5 TYR HB3 H 1 2.940 0.006 . . . . . . A 5 TYR HB3 . 30260 1 48 . 1 1 5 5 TYR HD1 H 1 6.911 0.007 . . . . . . A 5 TYR HD1 . 30260 1 49 . 1 1 5 5 TYR HD2 H 1 6.911 0.007 . . . . . . A 5 TYR HD2 . 30260 1 50 . 1 1 5 5 TYR HE1 H 1 6.759 0.002 . . . . . . A 5 TYR HE1 . 30260 1 51 . 1 1 5 5 TYR HE2 H 1 6.759 0.002 . . . . . . A 5 TYR HE2 . 30260 1 52 . 1 1 5 5 TYR CA C 13 57.572 0.000 . . . . . . A 5 TYR CA . 30260 1 53 . 1 1 5 5 TYR CB C 13 43.563 0.000 . . . . . . A 5 TYR CB . 30260 1 54 . 1 1 5 5 TYR CD2 C 13 132.662 0.000 . . . . . . A 5 TYR CD2 . 30260 1 55 . 1 1 5 5 TYR CE1 C 13 118.009 0.000 . . . . . . A 5 TYR CE1 . 30260 1 56 . 1 1 5 5 TYR N N 15 123.119 0.000 . . . . . . A 5 TYR N . 30260 1 57 . 1 1 6 6 VAL H H 1 8.871 0.002 . . . . . . A 6 VAL H . 30260 1 58 . 1 1 6 6 VAL HA H 1 4.314 0.004 . . . . . . A 6 VAL HA . 30260 1 59 . 1 1 6 6 VAL HB H 1 1.550 0.006 . . . . . . A 6 VAL HB . 30260 1 60 . 1 1 6 6 VAL HG11 H 1 0.881 0.008 . . . . . . A 6 VAL HG11 . 30260 1 61 . 1 1 6 6 VAL HG12 H 1 0.881 0.008 . . . . . . A 6 VAL HG12 . 30260 1 62 . 1 1 6 6 VAL HG13 H 1 0.881 0.008 . . . . . . A 6 VAL HG13 . 30260 1 63 . 1 1 6 6 VAL HG21 H 1 0.881 0.008 . . . . . . A 6 VAL HG21 . 30260 1 64 . 1 1 6 6 VAL HG22 H 1 0.881 0.008 . . . . . . A 6 VAL HG22 . 30260 1 65 . 1 1 6 6 VAL HG23 H 1 0.881 0.008 . . . . . . A 6 VAL HG23 . 30260 1 66 . 1 1 6 6 VAL CA C 13 61.298 0.000 . . . . . . A 6 VAL CA . 30260 1 67 . 1 1 6 6 VAL CG2 C 13 21.002 0.000 . . . . . . A 6 VAL CG2 . 30260 1 68 . 1 1 6 6 VAL N N 15 123.971 0.000 . . . . . . A 6 VAL N . 30260 1 69 . 1 1 7 7 CYS H H 1 8.836 0.004 . . . . . . A 7 CYS H . 30260 1 70 . 1 1 7 7 CYS HA H 1 5.713 0.004 . . . . . . A 7 CYS HA . 30260 1 71 . 1 1 7 7 CYS HB2 H 1 3.049 0.004 . . . . . . A 7 CYS HB2 . 30260 1 72 . 1 1 7 7 CYS HB3 H 1 2.632 0.003 . . . . . . A 7 CYS HB3 . 30260 1 73 . 1 1 7 7 CYS CA C 13 55.228 0.000 . . . . . . A 7 CYS CA . 30260 1 74 . 1 1 7 7 CYS CB C 13 48.214 0.068 . . . . . . A 7 CYS CB . 30260 1 75 . 1 1 7 7 CYS N N 15 123.681 0.000 . . . . . . A 7 CYS N . 30260 1 76 . 1 1 8 8 ALA H H 1 9.107 0.001 . . . . . . A 8 ALA H . 30260 1 77 . 1 1 8 8 ALA HA H 1 4.655 0.003 . . . . . . A 8 ALA HA . 30260 1 78 . 1 1 8 8 ALA HB1 H 1 1.473 0.003 . . . . . . A 8 ALA HB1 . 30260 1 79 . 1 1 8 8 ALA HB2 H 1 1.473 0.003 . . . . . . A 8 ALA HB2 . 30260 1 80 . 1 1 8 8 ALA HB3 H 1 1.473 0.003 . . . . . . A 8 ALA HB3 . 30260 1 81 . 1 1 8 8 ALA CA C 13 50.973 0.000 . . . . . . A 8 ALA CA . 30260 1 82 . 1 1 8 8 ALA CB C 13 22.351 0.000 . . . . . . A 8 ALA CB . 30260 1 83 . 1 1 8 8 ALA N N 15 125.824 0.000 . . . . . . A 8 ALA N . 30260 1 84 . 1 1 9 9 ARG H H 1 8.616 0.003 . . . . . . A 9 ARG H . 30260 1 85 . 1 1 9 9 ARG HA H 1 5.020 0.006 . . . . . . A 9 ARG HA . 30260 1 86 . 1 1 9 9 ARG HB2 H 1 1.689 0.004 . . . . . . A 9 ARG HB2 . 30260 1 87 . 1 1 9 9 ARG HB3 H 1 1.393 0.001 . . . . . . A 9 ARG HB3 . 30260 1 88 . 1 1 9 9 ARG HG2 H 1 1.519 0.003 . . . . . . A 9 ARG HG2 . 30260 1 89 . 1 1 9 9 ARG HG3 H 1 1.519 0.003 . . . . . . A 9 ARG HG3 . 30260 1 90 . 1 1 9 9 ARG HD2 H 1 3.102 0.003 . . . . . . A 9 ARG HD2 . 30260 1 91 . 1 1 9 9 ARG HD3 H 1 3.130 0.000 . . . . . . A 9 ARG HD3 . 30260 1 92 . 1 1 9 9 ARG CA C 13 55.167 0.000 . . . . . . A 9 ARG CA . 30260 1 93 . 1 1 9 9 ARG CB C 13 27.442 0.013 . . . . . . A 9 ARG CB . 30260 1 94 . 1 1 9 9 ARG CG C 13 27.360 0.000 . . . . . . A 9 ARG CG . 30260 1 95 . 1 1 9 9 ARG N N 15 120.577 0.000 . . . . . . A 9 ARG N . 30260 1 96 . 1 1 10 10 ARG H H 1 8.994 0.005 . . . . . . A 10 ARG H . 30260 1 97 . 1 1 10 10 ARG HA H 1 4.585 0.008 . . . . . . A 10 ARG HA . 30260 1 98 . 1 1 10 10 ARG HB2 H 1 1.714 0.011 . . . . . . A 10 ARG HB2 . 30260 1 99 . 1 1 10 10 ARG HB3 H 1 1.787 0.006 . . . . . . A 10 ARG HB3 . 30260 1 100 . 1 1 10 10 ARG HG2 H 1 1.538 0.004 . . . . . . A 10 ARG HG2 . 30260 1 101 . 1 1 10 10 ARG HG3 H 1 1.538 0.004 . . . . . . A 10 ARG HG3 . 30260 1 102 . 1 1 10 10 ARG HD2 H 1 3.211 0.007 . . . . . . A 10 ARG HD2 . 30260 1 103 . 1 1 10 10 ARG HD3 H 1 3.211 0.007 . . . . . . A 10 ARG HD3 . 30260 1 104 . 1 1 10 10 ARG CA C 13 55.231 0.000 . . . . . . A 10 ARG CA . 30260 1 105 . 1 1 10 10 ARG CB C 13 32.475 0.010 . . . . . . A 10 ARG CB . 30260 1 106 . 1 1 10 10 ARG CG C 13 26.81 0.000 . . . . . . A 10 ARG CG . 30260 1 107 . 1 1 10 10 ARG CD C 13 43.404 0.000 . . . . . . A 10 ARG CD . 30260 1 108 . 1 1 10 10 ARG N N 15 125.299 0.000 . . . . . . A 10 ARG N . 30260 1 109 . 1 1 11 11 ASN H H 1 9.579 0.011 . . . . . . A 11 ASN H . 30260 1 110 . 1 1 11 11 ASN HA H 1 4.419 0.006 . . . . . . A 11 ASN HA . 30260 1 111 . 1 1 11 11 ASN HB2 H 1 3.081 0.006 . . . . . . A 11 ASN HB2 . 30260 1 112 . 1 1 11 11 ASN HB3 H 1 2.801 0.004 . . . . . . A 11 ASN HB3 . 30260 1 113 . 1 1 11 11 ASN HD21 H 1 7.655 0.005 . . . . . . A 11 ASN HD21 . 30260 1 114 . 1 1 11 11 ASN HD22 H 1 6.957 0.007 . . . . . . A 11 ASN HD22 . 30260 1 115 . 1 1 11 11 ASN CA C 13 54.235 0.000 . . . . . . A 11 ASN CA . 30260 1 116 . 1 1 11 11 ASN CB C 13 37.506 0.002 . . . . . . A 11 ASN CB . 30260 1 117 . 1 1 11 11 ASN N N 15 125.259 0.000 . . . . . . A 11 ASN N . 30260 1 118 . 1 1 11 11 ASN ND2 N 15 112.678 0.002 . . . . . . A 11 ASN ND2 . 30260 1 119 . 1 1 12 12 GLY H H 1 8.659 0.006 . . . . . . A 12 GLY H . 30260 1 120 . 1 1 12 12 GLY HA2 H 1 3.613 0.010 . . . . . . A 12 GLY HA2 . 30260 1 121 . 1 1 12 12 GLY HA3 H 1 4.205 0.007 . . . . . . A 12 GLY HA3 . 30260 1 122 . 1 1 12 12 GLY CA C 13 45.556 0.002 . . . . . . A 12 GLY CA . 30260 1 123 . 1 1 12 12 GLY N N 15 104.299 0.000 . . . . . . A 12 GLY N . 30260 1 124 . 1 1 13 13 ALA H H 1 7.781 0.002 . . . . . . A 13 ALA H . 30260 1 125 . 1 1 13 13 ALA HA H 1 4.680 0.006 . . . . . . A 13 ALA HA . 30260 1 126 . 1 1 13 13 ALA HB1 H 1 1.399 0.003 . . . . . . A 13 ALA HB1 . 30260 1 127 . 1 1 13 13 ALA HB2 H 1 1.399 0.003 . . . . . . A 13 ALA HB2 . 30260 1 128 . 1 1 13 13 ALA HB3 H 1 1.399 0.003 . . . . . . A 13 ALA HB3 . 30260 1 129 . 1 1 13 13 ALA CA C 13 50.657 0.000 . . . . . . A 13 ALA CA . 30260 1 130 . 1 1 13 13 ALA CB C 13 21.304 0.000 . . . . . . A 13 ALA CB . 30260 1 131 . 1 1 13 13 ALA N N 15 123.735 0.000 . . . . . . A 13 ALA N . 30260 1 132 . 1 1 14 14 ARG H H 1 8.662 0.003 . . . . . . A 14 ARG H . 30260 1 133 . 1 1 14 14 ARG HA H 1 4.639 0.007 . . . . . . A 14 ARG HA . 30260 1 134 . 1 1 14 14 ARG HB2 H 1 1.806 0.004 . . . . . . A 14 ARG HB2 . 30260 1 135 . 1 1 14 14 ARG HB3 H 1 1.806 0.004 . . . . . . A 14 ARG HB3 . 30260 1 136 . 1 1 14 14 ARG HG2 H 1 1.458 0.003 . . . . . . A 14 ARG HG2 . 30260 1 137 . 1 1 14 14 ARG HG3 H 1 1.627 0.009 . . . . . . A 14 ARG HG3 . 30260 1 138 . 1 1 14 14 ARG HD2 H 1 3.137 0.005 . . . . . . A 14 ARG HD2 . 30260 1 139 . 1 1 14 14 ARG HD3 H 1 3.137 0.005 . . . . . . A 14 ARG HD3 . 30260 1 140 . 1 1 14 14 ARG CA C 13 56.278 0.000 . . . . . . A 14 ARG CA . 30260 1 141 . 1 1 14 14 ARG CB C 13 30.897 0.000 . . . . . . A 14 ARG CB . 30260 1 142 . 1 1 14 14 ARG CG C 13 28.095 0.017 . . . . . . A 14 ARG CG . 30260 1 143 . 1 1 14 14 ARG CD C 13 43.416 0.000 . . . . . . A 14 ARG CD . 30260 1 144 . 1 1 14 14 ARG N N 15 122.343 0.000 . . . . . . A 14 ARG N . 30260 1 145 . 1 1 15 15 VAL H H 1 8.929 0.005 . . . . . . A 15 VAL H . 30260 1 146 . 1 1 15 15 VAL HA H 1 4.429 0.004 . . . . . . A 15 VAL HA . 30260 1 147 . 1 1 15 15 VAL HB H 1 2.010 0.001 . . . . . . A 15 VAL HB . 30260 1 148 . 1 1 15 15 VAL HG11 H 1 0.935 0.004 . . . . . . A 15 VAL HG11 . 30260 1 149 . 1 1 15 15 VAL HG12 H 1 0.935 0.004 . . . . . . A 15 VAL HG12 . 30260 1 150 . 1 1 15 15 VAL HG13 H 1 0.935 0.004 . . . . . . A 15 VAL HG13 . 30260 1 151 . 1 1 15 15 VAL HG21 H 1 0.935 0.004 . . . . . . A 15 VAL HG21 . 30260 1 152 . 1 1 15 15 VAL HG22 H 1 0.935 0.004 . . . . . . A 15 VAL HG22 . 30260 1 153 . 1 1 15 15 VAL HG23 H 1 0.935 0.004 . . . . . . A 15 VAL HG23 . 30260 1 154 . 1 1 15 15 VAL CA C 13 61.225 0.000 . . . . . . A 15 VAL CA . 30260 1 155 . 1 1 15 15 VAL CB C 13 34.455 0.000 . . . . . . A 15 VAL CB . 30260 1 156 . 1 1 15 15 VAL CG1 C 13 20.848 0.000 . . . . . . A 15 VAL CG1 . 30260 1 157 . 1 1 15 15 VAL CG2 C 13 20.848 0.000 . . . . . . A 15 VAL CG2 . 30260 1 158 . 1 1 15 15 VAL N N 15 127.769 0.000 . . . . . . A 15 VAL N . 30260 1 159 . 1 1 16 16 CYS H H 1 8.773 0.004 . . . . . . A 16 CYS H . 30260 1 160 . 1 1 16 16 CYS HA H 1 5.804 0.004 . . . . . . A 16 CYS HA . 30260 1 161 . 1 1 16 16 CYS HB2 H 1 3.036 0.005 . . . . . . A 16 CYS HB2 . 30260 1 162 . 1 1 16 16 CYS HB3 H 1 2.635 0.003 . . . . . . A 16 CYS HB3 . 30260 1 163 . 1 1 16 16 CYS CA C 13 55.141 0.000 . . . . . . A 16 CYS CA . 30260 1 164 . 1 1 16 16 CYS CB C 13 48.823 0.004 . . . . . . A 16 CYS CB . 30260 1 165 . 1 1 16 16 CYS N N 15 123.810 0.000 . . . . . . A 16 CYS N . 30260 1 166 . 1 1 17 17 TYR H H 1 9.030 0.002 . . . . . . A 17 TYR H . 30260 1 167 . 1 1 17 17 TYR HA H 1 4.927 0.008 . . . . . . A 17 TYR HA . 30260 1 168 . 1 1 17 17 TYR HB2 H 1 2.925 0.006 . . . . . . A 17 TYR HB2 . 30260 1 169 . 1 1 17 17 TYR HB3 H 1 3.012 0.004 . . . . . . A 17 TYR HB3 . 30260 1 170 . 1 1 17 17 TYR HD1 H 1 6.965 0.001 . . . . . . A 17 TYR HD1 . 30260 1 171 . 1 1 17 17 TYR HD2 H 1 6.965 0.001 . . . . . . A 17 TYR HD2 . 30260 1 172 . 1 1 17 17 TYR HE1 H 1 6.656 0.002 . . . . . . A 17 TYR HE1 . 30260 1 173 . 1 1 17 17 TYR HE2 H 1 6.656 0.002 . . . . . . A 17 TYR HE2 . 30260 1 174 . 1 1 17 17 TYR CA C 13 57.375 0.000 . . . . . . A 17 TYR CA . 30260 1 175 . 1 1 17 17 TYR CB C 13 40.449 0.010 . . . . . . A 17 TYR CB . 30260 1 176 . 1 1 17 17 TYR CD2 C 13 133.673 0.000 . . . . . . A 17 TYR CD2 . 30260 1 177 . 1 1 17 17 TYR CE1 C 13 117.708 0.000 . . . . . . A 17 TYR CE1 . 30260 1 178 . 1 1 17 17 TYR N N 15 120.802 0.000 . . . . . . A 17 TYR N . 30260 1 179 . 1 1 18 18 ARG H H 1 8.688 0.004 . . . . . . A 18 ARG H . 30260 1 180 . 1 1 18 18 ARG HA H 1 4.216 0.005 . . . . . . A 18 ARG HA . 30260 1 181 . 1 1 18 18 ARG HB2 H 1 1.628 0.004 . . . . . . A 18 ARG HB2 . 30260 1 182 . 1 1 18 18 ARG HB3 H 1 1.327 0.008 . . . . . . A 18 ARG HB3 . 30260 1 183 . 1 1 18 18 ARG HG2 H 1 0.867 0.005 . . . . . . A 18 ARG HG2 . 30260 1 184 . 1 1 18 18 ARG HG3 H 1 1.126 0.005 . . . . . . A 18 ARG HG3 . 30260 1 185 . 1 1 18 18 ARG HD2 H 1 2.699 0.003 . . . . . . A 18 ARG HD2 . 30260 1 186 . 1 1 18 18 ARG HD3 H 1 2.828 0.005 . . . . . . A 18 ARG HD3 . 30260 1 187 . 1 1 18 18 ARG CA C 13 55.244 0.000 . . . . . . A 18 ARG CA . 30260 1 188 . 1 1 18 18 ARG CB C 13 31.928 0.012 . . . . . . A 18 ARG CB . 30260 1 189 . 1 1 18 18 ARG CG C 13 27.769 0.000 . . . . . . A 18 ARG CG . 30260 1 190 . 1 1 18 18 ARG CD C 13 40.701 0.004 . . . . . . A 18 ARG CD . 30260 1 191 . 1 1 18 18 ARG N N 15 117.681 0.000 . . . . . . A 18 ARG N . 30260 1 192 . 1 1 19 19 ARG H H 1 8.692 0.004 . . . . . . A 19 ARG H . 30260 1 193 . 1 1 19 19 ARG HA H 1 4.302 0.005 . . . . . . A 19 ARG HA . 30260 1 194 . 1 1 19 19 ARG HB2 H 1 0.917 0.006 . . . . . . A 19 ARG HB2 . 30260 1 195 . 1 1 19 19 ARG HB3 H 1 0.620 0.003 . . . . . . A 19 ARG HB3 . 30260 1 196 . 1 1 19 19 ARG HG2 H 1 1.518 0.004 . . . . . . A 19 ARG HG2 . 30260 1 197 . 1 1 19 19 ARG HG3 H 1 1.192 0.003 . . . . . . A 19 ARG HG3 . 30260 1 198 . 1 1 19 19 ARG HD2 H 1 3.115 0.003 . . . . . . A 19 ARG HD2 . 30260 1 199 . 1 1 19 19 ARG HD3 H 1 3.115 0.003 . . . . . . A 19 ARG HD3 . 30260 1 200 . 1 1 19 19 ARG HE H 1 6.862 0.004 . . . . . . A 19 ARG HE . 30260 1 201 . 1 1 19 19 ARG CA C 13 54.230 0.000 . . . . . . A 19 ARG CA . 30260 1 202 . 1 1 19 19 ARG CB C 13 32.623 0.001 . . . . . . A 19 ARG CB . 30260 1 203 . 1 1 19 19 ARG CG C 13 26.852 0.000 . . . . . . A 19 ARG CG . 30260 1 204 . 1 1 19 19 ARG CD C 13 43.232 0.000 . . . . . . A 19 ARG CD . 30260 1 205 . 1 1 19 19 ARG N N 15 128.473 0.000 . . . . . . A 19 ARG N . 30260 1 206 . 1 1 20 20 CYS H H 1 8.122 0.003 . . . . . . A 20 CYS H . 30260 1 207 . 1 1 20 20 CYS HA H 1 5.237 0.004 . . . . . . A 20 CYS HA . 30260 1 208 . 1 1 20 20 CYS HB2 H 1 2.806 0.004 . . . . . . A 20 CYS HB2 . 30260 1 209 . 1 1 20 20 CYS HB3 H 1 3.057 0.007 . . . . . . A 20 CYS HB3 . 30260 1 210 . 1 1 20 20 CYS CA C 13 55.202 0.000 . . . . . . A 20 CYS CA . 30260 1 211 . 1 1 20 20 CYS CB C 13 48.455 0.026 . . . . . . A 20 CYS CB . 30260 1 212 . 1 1 20 20 CYS N N 15 117.742 0.000 . . . . . . A 20 CYS N . 30260 1 213 . 1 1 21 21 ASN H H 1 8.633 0.005 . . . . . . A 21 ASN H . 30260 1 214 . 1 1 21 21 ASN HA H 1 4.613 0.004 . . . . . . A 21 ASN HA . 30260 1 215 . 1 1 21 21 ASN HB2 H 1 3.033 0.003 . . . . . . A 21 ASN HB2 . 30260 1 216 . 1 1 21 21 ASN HB3 H 1 2.913 0.001 . . . . . . A 21 ASN HB3 . 30260 1 217 . 1 1 21 21 ASN HD21 H 1 6.585 0.009 . . . . . . A 21 ASN HD21 . 30260 1 218 . 1 1 21 21 ASN HD22 H 1 7.551 0.004 . . . . . . A 21 ASN HD22 . 30260 1 219 . 1 1 21 21 ASN CA C 13 54.084 0.000 . . . . . . A 21 ASN CA . 30260 1 220 . 1 1 21 21 ASN N N 15 126.338 0.000 . . . . . . A 21 ASN N . 30260 1 221 . 1 1 21 21 ASN ND2 N 15 110.307 0.007 . . . . . . A 21 ASN ND2 . 30260 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 30260 _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 4 _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 3 9.106 1.472 1 T 2.291e+06 0.00e+00 a 0 119 122 0 4 7.781 1.396 1 T 3.418e+06 0.00e+00 a 0 205 208 0 5 8.943 4.436 1 T 5.386e+05 0.00e+00 a 0 242 244 0 6 8.775 5.800 1 T 4.537e+05 0.00e+00 a 0 260 262 0 8 9.029 3.010 1 T 9.306e+05 0.00e+00 a 0 271 275 0 9 9.029 2.928 1 T 7.742e+05 0.00e+00 a 0 271 276 0 10 8.839 5.713 1 T 5.277e+05 0.00e+00 a 0 108 110 0 11 8.839 3.050 1 T 7.888e+05 0.00e+00 a 0 108 112 0 12 8.839 2.629 1 T 5.512e+05 0.00e+00 a 0 108 0 0 13 8.775 3.043 1 T 9.206e+05 0.00e+00 a 0 260 0 0 14 8.775 2.628 1 T 5.437e+05 0.00e+00 a 0 260 0 0 16 9.251 3.304 1 T 1.234e+06 0.00e+00 a 0 42 48 0 17 8.192 5.599 1 T 3.871e+05 0.00e+00 a 0 31 33 0 18 8.192 2.862 1 T 8.719e+05 0.00e+00 a 0 31 35 0 19 8.192 2.488 1 T 2.848e+05 0.00e+00 a 0 31 36 0 20 8.123 3.048 1 T 7.574e+05 0.00e+00 a 0 349 353 0 21 8.123 2.806 1 T 1.290e+06 0.00e+00 a 0 349 354 0 22 8.123 5.233 1 T 4.995e+05 0.00e+00 a 0 349 351 0 24 8.637 3.052 1 T 1.774e+06 0.00e+00 a 0 360 0 0 25 8.637 2.928 1 T 6.761e+05 0.00e+00 a 0 360 0 0 27 8.659 3.626 1 T 8.809e+05 0.00e+00 a 0 198 201 0 28 8.873 1.544 1 T 1.593e+06 0.00e+00 a 0 90 94 0 30 8.873 0.874 1 T 1.102e+06 0.00e+00 a 0 90 105 0 31 8.873 4.311 1 T 1.521e+06 0.00e+00 a 0 90 92 0 32 8.694 4.307 1 T 9.209e+05 0.00e+00 a 0 0 0 0 34 8.796 3.231 1 T 1.150e+05 0.00e+00 a 0 8 14 0 35 8.694 4.214 1 T 3.237e+06 0.00e+00 a 0 0 0 0 36 8.694 5.103 1 T 1.957e+05 0.00e+00 a 0 0 68 0 41 9.106 5.713 1 T 4.884e+06 0.00e+00 a 0 119 110 0 42 9.029 5.800 1 T 4.488e+06 0.00e+00 a 0 271 262 0 43 9.251 5.599 1 T 5.118e+06 0.00e+00 a 0 42 33 0 44 9.251 5.233 1 T 2.536e+05 0.00e+00 a 0 42 351 0 45 8.637 5.233 1 T 8.045e+05 0.00e+00 a 0 360 351 0 46 8.637 5.599 1 T 7.663e+05 0.00e+00 a 0 360 33 0 47 8.873 5.081 1 T 9.880e+05 0.00e+00 a 0 90 0 0 49 8.123 4.307 1 T 4.133e+06 0.00e+00 a 0 349 324 0 50 8.839 4.311 1 T 3.781e+06 0.00e+00 a 0 108 92 0 51 8.775 4.421 1 T 2.025e+06 0.00e+00 a 0 260 0 0 53 8.991 5.016 1 T 2.532e+05 0.00e+00 a 0 156 131 0 54 9.994 6.993 1 T 1.936e+06 0.00e+00 a 0 59 55 0 55 9.994 7.282 1 T 3.429e+06 0.00e+00 a 0 59 0 0 57 8.991 1.787 1 T 4.263e+05 0.00e+00 a 0 156 161 0 58 8.991 1.695 1 T 1.133e+06 0.00e+00 a 0 156 160 0 59 8.991 1.524 1 T 4.101e+05 0.00e+00 a 0 156 0 0 60 8.927 2.010 1 T 9.436e+05 0.00e+00 a 0 242 246 0 61 8.927 0.936 1 T 1.141e+06 0.00e+00 a 0 242 257 0 62 8.694 2.824 1 T 3.804e+06 0.00e+00 a 0 0 0 0 63 8.694 2.701 1 T 2.696e+06 0.00e+00 a 0 0 307 0 64 8.694 1.621 1 T 3.065e+06 0.00e+00 a 0 0 0 0 65 8.694 1.339 1 T 1.658e+06 0.00e+00 a 0 0 299 0 66 8.694 1.126 1 T 9.158e+05 0.00e+00 a 0 322 304 0 67 8.694 0.925 1 T 8.508e+05 0.00e+00 a 0 0 327 0 68 8.694 0.617 1 T 7.557e+05 0.00e+00 a 0 322 326 0 69 8.664 1.797 1 T 1.459e+06 0.00e+00 a 0 215 0 0 70 8.617 1.684 1 T 5.046e+05 0.00e+00 a 0 129 0 0 71 8.617 1.535 1 T 2.228e+05 0.00e+00 a 0 129 166 0 72 8.617 1.413 1 T 4.765e+05 0.00e+00 a 0 129 0 0 73 8.694 3.144 1 T 1.689e+05 0.00e+00 a 0 322 0 0 75 8.659 7.781 1 T 5.133e+05 0.00e+00 a 0 0 205 0 76 8.991 7.781 1 T 9.028e+05 0.00e+00 a 0 156 205 0 83 8.664 4.416 1 T 3.069e+05 0.00e+00 a 0 215 0 0 84 7.781 4.190 1 T 4.079e+05 0.00e+00 a 0 205 0 0 85 8.694 3.304 1 T 7.513e+06 0.00e+00 a 0 0 0 0 86 8.196 3.227 1 T 1.860e+06 0.00e+00 a 0 31 0 0 87 9.251 2.862 1 T 5.322e+05 0.00e+00 a 0 42 35 0 88 9.106 3.050 1 T 4.056e+05 0.00e+00 a 0 119 112 0 89 7.781 3.629 1 T 4.128e+05 0.00e+00 a 0 205 201 0 90 9.251 2.488 1 T 1.201e+06 0.00e+00 a 0 42 36 0 91 9.106 2.629 1 T 9.599e+05 0.00e+00 a 0 119 0 0 92 9.029 2.628 1 T 1.236e+06 0.00e+00 a 0 271 0 0 93 8.873 2.823 1 T 7.695e+05 0.00e+00 a 0 90 0 0 94 8.873 2.695 1 T 1.073e+06 0.00e+00 a 0 90 307 0 95 8.775 2.010 1 T 3.887e+05 0.00e+00 a 0 260 246 0 96 8.927 1.468 1 T 8.399e+05 0.00e+00 a 0 242 0 0 97 8.666 1.396 1 T 2.338e+06 0.00e+00 a 0 215 0 0 99 8.796 3.954 1 T 1.865e+05 0.00e+00 a 0 8 5 0 101 9.251 4.214 1 T 7.606e+04 0.00e+00 a 0 42 0 0 102 8.873 4.214 1 T 1.151e+05 0.00e+00 a 0 90 0 0 106 7.167 5.599 1 T 1.309e+06 0.00e+00 a 0 0 33 0 107 7.173 5.233 1 T 9.233e+04 0.00e+00 a 0 0 351 0 108 6.910 5.081 1 T 1.679e+05 0.00e+00 a 0 73 68 0 109 6.868 5.233 1 T 1.222e+05 0.00e+00 a 0 338 351 0 110 6.912 4.214 1 T 2.156e+05 0.00e+00 a 0 73 297 0 120 5.599 5.233 1 T 1.856e+06 0.00e+00 a 0 33 351 0 121 5.800 2.628 1 T 1.262e+06 0.00e+00 a 0 262 0 0 122 5.713 2.629 1 T 2.176e+06 0.00e+00 a 0 110 0 0 123 5.599 2.488 1 T 8.403e+05 0.00e+00 a 0 33 36 0 124 1.551 9.982 1 T 2.132e+05 0.00e+00 a 0 0 59 0 125 1.321 9.984 1 T 3.080e+05 0.00e+00 a 0 0 59 0 126 1.196 9.983 1 T 2.061e+05 0.00e+00 a 0 0 59 0 127 0.875 9.983 1 T 3.678e+06 0.00e+00 a 0 0 59 0 129 0.623 9.983 1 T 4.970e+05 0.00e+00 a 0 0 59 0 130 1.632 6.894 1 T 3.442e+05 0.00e+00 a 0 0 60 0 131 1.630 6.757 1 T 6.016e+05 0.00e+00 a 0 300 74 0 132 1.550 6.965 1 T 7.415e+05 0.00e+00 a 0 0 0 0 133 1.487 6.655 1 T 8.881e+05 0.00e+00 a 0 0 279 0 134 1.341 6.894 1 T 9.540e+05 0.00e+00 a 0 0 60 0 135 1.342 6.757 1 T 1.883e+06 0.00e+00 a 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8.775 1 T 7.066e+05 0.00e+00 a 0 246 260 0 334 1.807 8.659 1 T 4.069e+06 0.00e+00 a 0 0 0 0 335 1.690 8.617 1 T 3.336e+06 0.00e+00 a 0 133 129 0 336 1.472 8.617 1 T 2.726e+06 0.00e+00 a 0 122 129 0 337 1.703 8.991 1 T 2.327e+06 0.00e+00 a 0 160 156 0 338 1.472 9.106 1 T 2.878e+06 0.00e+00 a 0 122 119 0 339 1.544 8.873 1 T 2.677e+06 0.00e+00 a 0 94 90 0 340 1.632 8.689 1 T 5.356e+06 0.00e+00 a 0 300 0 0 341 1.339 8.689 1 T 4.278e+06 0.00e+00 a 0 299 0 0 342 1.134 8.689 1 T 1.756e+06 0.00e+00 a 0 304 0 0 343 1.396 8.659 1 T 3.335e+06 0.00e+00 a 0 208 198 0 344 1.620 8.661 1 T 3.412e+06 0.00e+00 a 0 0 0 0 345 1.463 8.927 1 T 1.093e+06 0.00e+00 a 0 0 242 0 346 1.402 8.991 1 T 7.976e+05 0.00e+00 a 0 208 156 0 347 1.192 8.637 1 T 2.067e+05 0.00e+00 a 0 0 360 0 348 0.920 8.768 1 T 1.512e+06 0.00e+00 a 0 0 260 0 349 0.886 8.689 1 T 2.648e+06 0.00e+00 a 0 105 0 0 350 0.617 8.694 1 T 1.896e+06 0.00e+00 a 0 326 322 0 351 0.932 8.927 1 T 1.255e+06 0.00e+00 a 0 257 242 0 352 0.876 8.873 1 T 2.108e+06 0.00e+00 a 0 105 90 0 353 0.937 8.991 1 T 7.251e+05 0.00e+00 a 0 257 156 0 354 6.663 9.029 1 T 1.353e+05 0.00e+00 a 0 279 271 0 356 2.838 8.689 1 T 4.938e+06 0.00e+00 a 0 0 295 0 357 6.964 8.690 1 T 1.379e+06 0.00e+00 a 0 278 0 0 358 8.123 8.694 1 T 3.508e+05 0.00e+00 a 0 349 322 0 360 8.694 8.873 1 T 1.012e+06 0.00e+00 a 0 66 90 0 361 8.927 9.106 1 T 1.973e+06 0.00e+00 a 0 242 119 0 362 8.664 8.927 1 T 3.133e+05 0.00e+00 a 0 215 242 0 363 8.715 9.029 1 T 4.724e+05 0.00e+00 a 0 66 271 0 364 8.617 9.106 1 T 2.076e+05 0.00e+00 a 0 129 119 0 365 8.123 8.637 1 T 6.979e+05 0.00e+00 a 0 349 360 0 366 2.695 6.896 1 T 5.041e+06 0.00e+00 a 0 0 60 0 367 2.837 6.896 1 T 4.619e+06 0.00e+00 a 0 0 60 0 368 2.690 6.761 1 T 9.454e+05 0.00e+00 a 0 0 74 0 369 3.231 7.333 1 T 4.278e+06 0.00e+00 a 0 14 15 0 370 3.123 7.279 1 T 1.620e+06 0.00e+00 a 0 0 62 0 371 3.307 7.259 1 T 1.076e+06 0.00e+00 a 0 48 16 0 372 3.311 7.156 1 T 4.030e+06 0.00e+00 a 0 48 56 0 373 3.129 7.162 1 T 2.788e+05 0.00e+00 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7.781 1 T 1.616e+06 0.00e+00 a 0 207 205 0 396 5.020 7.781 1 T 3.570e+05 0.00e+00 a 0 131 205 0 397 6.946 7.653 1 T 3.161e+07 0.00e+00 a 0 194 193 0 398 6.585 7.549 1 T 4.895e+07 0.00e+00 a 0 371 370 0 400 4.948 7.333 1 T 1.028e+06 0.00e+00 a 0 10 15 0 402 4.946 7.259 1 T 2.435e+05 0.00e+00 a 0 0 16 0 403 4.844 7.161 1 T 6.098e+05 0.00e+00 a 0 44 56 0 404 5.233 7.155 1 T 7.547e+05 0.00e+00 a 0 351 56 0 405 5.599 7.157 1 T 2.558e+06 0.00e+00 a 0 33 56 0 406 5.233 6.988 1 T 2.904e+05 0.00e+00 a 0 351 55 0 407 5.233 6.856 1 T 9.598e+05 0.00e+00 a 0 351 0 0 408 5.103 6.896 1 T 2.323e+06 0.00e+00 a 0 68 60 0 409 5.103 6.971 1 T 2.565e+05 0.00e+00 a 0 68 55 0 410 5.103 6.760 1 T 4.686e+05 0.00e+00 a 0 68 74 0 411 4.923 6.964 1 T 1.428e+06 0.00e+00 a 0 0 278 0 412 4.859 6.897 1 T 9.682e+05 0.00e+00 a 0 0 60 0 413 4.923 6.758 1 T 4.187e+05 0.00e+00 a 0 0 74 0 414 4.619 6.993 1 T 3.537e+05 0.00e+00 a 0 0 55 0 415 4.618 6.860 1 T 2.153e+05 0.00e+00 a 0 362 338 0 416 4.307 6.964 1 T 7.453e+05 0.00e+00 a 0 324 278 0 417 4.220 6.896 1 T 1.232e+06 0.00e+00 a 0 0 60 0 418 4.220 6.759 1 T 4.568e+05 0.00e+00 a 0 297 74 0 419 4.307 6.652 1 T 2.771e+05 0.00e+00 a 0 324 279 0 420 4.930 6.658 1 T 1.968e+05 0.00e+00 a 0 0 279 0 421 4.842 6.756 1 T 3.098e+05 0.00e+00 a 0 0 74 0 424 2.862 7.157 1 T 2.010e+05 0.00e+00 a 0 35 56 0 425 3.030 7.550 1 T 6.278e+05 0.00e+00 a 0 364 370 0 426 2.912 7.549 1 T 7.330e+05 0.00e+00 a 0 365 370 0 427 3.304 7.333 1 T 5.870e+05 0.00e+00 a 0 48 15 0 428 3.231 7.263 1 T 9.464e+05 0.00e+00 a 0 14 16 0 429 5.599 6.975 1 T 1.969e+05 0.00e+00 a 0 33 55 0 430 5.607 6.856 1 T 5.367e+05 0.00e+00 a 0 0 0 0 431 5.800 6.964 1 T 5.331e+05 0.00e+00 a 0 262 278 0 432 5.807 6.897 1 T 3.097e+05 0.00e+00 a 0 0 60 0 433 6.855 7.333 1 T 5.381e+05 0.00e+00 a 0 338 15 0 434 6.863 7.276 1 T 7.837e+05 0.00e+00 a 0 338 62 0 435 6.999 7.276 1 T 8.838e+06 0.00e+00 a 0 0 62 0 436 6.863 7.154 1 T 6.059e+06 0.00e+00 a 0 338 56 0 437 6.659 6.964 1 T 1.194e+07 0.00e+00 a 0 279 278 0 438 7.333 8.190 1 T 2.598e+05 0.00e+00 a 0 15 31 0 439 8.701 2.929 1 T 2.167e+06 0.00e+00 a 0 0 0 0 440 8.694 2.488 1 T 3.118e+05 0.00e+00 a 0 0 36 0 441 8.617 1.471 1 T 2.045e+06 0.00e+00 a 0 129 122 0 442 8.692 1.186 1 T 4.729e+05 0.00e+00 a 0 0 331 0 443 9.106 2.010 1 T 1.944e+05 0.00e+00 a 0 119 246 0 445 8.691 0.867 1 T 1.071e+06 0.00e+00 a 0 0 0 0 447 3.616 4.211 1 T 1.068e+07 0.00e+00 a 0 201 200 0 448 2.498 5.236 1 T 2.404e+05 0.00e+00 a 0 36 351 0 449 2.807 5.232 1 T 8.001e+05 0.00e+00 a 0 354 351 0 450 3.064 5.234 1 T 1.193e+06 0.00e+00 a 0 353 351 0 451 1.694 3.605 1 T 2.027e+05 0.00e+00 a 0 133 201 0 452 1.524 3.605 1 T 1.127e+05 0.00e+00 a 0 139 201 0 453 1.405 3.598 1 T 2.366e+05 0.00e+00 a 0 0 201 0 454 2.638 3.042 1 T 2.311e+07 0.00e+00 a 0 265 264 0 455 2.498 2.862 1 T 1.426e+07 0.00e+00 a 0 36 35 0 456 0.623 3.114 1 T 1.076e+06 0.00e+00 a 0 326 336 0 457 0.879 3.305 1 T 5.138e+05 0.00e+00 a 0 105 48 0 458 0.911 3.115 1 T 2.208e+06 0.00e+00 a 0 327 336 0 459 0.930 3.206 1 T 3.384e+05 0.00e+00 a 0 257 170 0 460 1.196 3.110 1 T 2.398e+06 0.00e+00 a 0 331 336 0 461 1.324 3.116 1 T 2.416e+06 0.00e+00 a 0 299 336 0 462 1.463 2.626 1 T 1.409e+06 0.00e+00 a 0 223 0 0 463 0.866 2.490 1 T 1.077e+06 0.00e+00 a 0 303 36 0 464 1.126 2.491 1 T 1.080e+06 0.00e+00 a 0 304 36 0 466 0.917 3.013 1 T 5.047e+05 0.00e+00 a 0 327 275 0 467 0.870 2.937 1 T 2.716e+06 0.00e+00 a 0 0 72 0 468 0.866 2.862 1 T 5.705e+05 0.00e+00 a 0 303 35 0 469 1.130 2.938 1 T 2.466e+06 0.00e+00 a 0 304 72 0 470 1.340 2.938 1 T 2.911e+06 0.00e+00 a 0 299 72 0 471 1.520 3.210 1 T 1.111e+06 0.00e+00 a 0 139 170 0 472 1.464 3.145 1 T 3.470e+06 0.00e+00 a 0 223 229 0 473 1.643 3.204 1 T 9.647e+05 0.00e+00 a 0 224 170 0 474 1.633 2.939 1 T 2.438e+06 0.00e+00 a 0 300 72 0 475 1.810 3.138 1 T 2.422e+06 0.00e+00 a 0 221 229 0 476 1.123 2.865 1 T 5.038e+05 0.00e+00 a 0 304 35 0 477 1.621 3.138 1 T 2.713e+06 0.00e+00 a 0 224 229 0 478 1.783 3.207 1 T 8.154e+05 0.00e+00 a 0 161 170 0 479 1.688 3.105 1 T 1.892e+06 0.00e+00 a 0 0 0 0 480 1.809 2.631 1 T 1.775e+05 0.00e+00 a 0 221 0 0 481 0.869 2.700 1 T 1.806e+05 0.00e+00 a 0 303 307 0 482 0.928 2.627 1 T 1.965e+05 0.00e+00 a 0 257 0 0 483 0.930 2.010 1 T 5.015e+06 0.00e+00 a 0 257 246 0 484 0.941 1.783 1 T 6.411e+05 0.00e+00 a 0 257 161 0 485 0.937 1.710 1 T 5.968e+05 0.00e+00 a 0 257 160 0 486 1.130 1.627 1 T 1.476e+06 0.00e+00 a 0 304 300 0 487 0.937 1.541 1 T 2.393e+06 0.00e+00 a 0 257 166 0 488 0.630 1.311 1 T 1.226e+06 0.00e+00 a 0 326 299 0 489 0.873 1.325 1 T 2.692e+06 0.00e+00 a 0 0 299 0 490 0.864 1.117 1 T 5.976e+06 0.00e+00 a 0 303 304 0 491 0.625 1.191 1 T 1.605e+06 0.00e+00 a 0 326 331 0 492 0.624 0.915 1 T 7.390e+06 0.00e+00 a 0 326 327 0 493 1.336 1.628 1 T 7.786e+06 0.00e+00 a 0 299 300 0 494 0.864 1.555 1 T 1.448e+06 0.00e+00 a 0 0 94 0 495 0.933 1.474 1 T 1.445e+06 0.00e+00 a 0 257 122 0 496 0.941 1.396 1 T 1.552e+06 0.00e+00 a 0 257 0 0 501 5.807 3.033 1 T 8.479e+05 0.00e+00 a 0 262 264 0 502 5.804 2.929 1 T 1.647e+05 0.00e+00 a 0 262 276 0 504 5.807 2.696 1 T 2.037e+05 0.00e+00 a 0 262 307 0 506 5.718 3.045 1 T 1.287e+06 0.00e+00 a 0 110 112 0 507 5.719 2.691 1 T 1.329e+05 0.00e+00 a 0 110 307 0 508 5.712 1.469 1 T 5.196e+05 0.00e+00 a 0 110 122 0 509 5.719 0.938 1 T 3.379e+05 0.00e+00 a 0 110 257 0 512 5.608 3.050 1 T 4.707e+05 0.00e+00 a 0 33 0 0 513 5.606 3.302 1 T 2.836e+05 0.00e+00 a 0 33 48 0 514 5.602 3.223 1 T 1.636e+05 0.00e+00 a 0 33 14 0 515 5.604 2.936 1 T 1.098e+05 0.00e+00 a 0 33 72 0 516 5.605 2.863 1 T 1.014e+06 0.00e+00 a 0 33 35 0 523 5.241 3.050 1 T 2.455e+06 0.00e+00 a 0 0 0 0 524 5.244 2.920 1 T 2.064e+05 0.00e+00 a 0 351 0 0 525 5.241 2.806 1 T 1.447e+06 0.00e+00 a 0 351 354 0 526 5.241 2.489 1 T 4.112e+05 0.00e+00 a 0 351 36 0 527 5.088 3.307 1 T 1.994e+05 0.00e+00 a 0 68 48 0 529 5.087 2.824 1 T 1.988e+06 0.00e+00 a 0 68 308 0 530 5.085 2.752 1 T 1.580e+05 0.00e+00 a 0 0 0 0 531 5.088 2.700 1 T 2.685e+06 0.00e+00 a 0 0 0 0 532 5.088 2.635 1 T 2.807e+05 0.00e+00 a 0 68 0 0 533 5.085 1.328 1 T 1.476e+05 0.00e+00 a 0 68 299 0 535 5.086 0.862 1 T 5.032e+05 0.00e+00 a 0 68 303 0 536 5.027 1.480 1 T 5.821e+05 0.00e+00 a 0 131 122 0 537 5.032 0.941 1 T 2.908e+05 0.00e+00 a 0 131 257 0 540 5.019 1.784 1 T 1.723e+05 0.00e+00 a 0 131 161 0 541 5.021 1.686 1 T 3.203e+06 0.00e+00 a 0 131 133 0 542 5.021 1.517 1 T 7.285e+05 0.00e+00 a 0 131 139 0 543 5.017 1.399 1 T 7.890e+05 0.00e+00 a 0 131 0 0 545 4.949 3.227 1 T 4.156e+06 0.00e+00 a 0 10 14 0 547 4.925 3.008 1 T 3.553e+06 0.00e+00 a 0 273 275 0 548 4.924 2.927 1 T 3.169e+06 0.00e+00 a 0 273 276 0 549 4.923 2.623 1 T 1.540e+05 0.00e+00 a 0 0 0 0 550 4.924 1.621 1 T 2.429e+05 0.00e+00 a 0 273 300 0 551 4.925 1.334 1 T 2.357e+05 0.00e+00 a 0 0 299 0 556 4.855 3.304 1 T 9.863e+06 0.00e+00 a 0 44 48 0 557 4.857 2.827 1 T 4.171e+05 0.00e+00 a 0 44 308 0 558 4.854 2.701 1 T 2.800e+05 0.00e+00 a 0 44 307 0 561 4.844 3.223 1 T 3.413e+05 0.00e+00 a 0 44 14 0 571 4.680 1.397 1 T 5.792e+06 0.00e+00 a 0 207 208 0 572 4.653 3.106 1 T 4.706e+05 0.00e+00 a 0 121 141 0 573 4.648 2.623 1 T 2.787e+05 0.00e+00 a 0 0 0 0 574 4.642 2.010 1 T 2.024e+05 0.00e+00 a 0 217 246 0 575 4.654 1.471 1 T 7.744e+06 0.00e+00 a 0 121 122 0 577 4.646 0.933 1 T 6.194e+05 0.00e+00 a 0 217 257 0 578 4.619 3.019 1 T 1.770e+06 0.00e+00 a 0 0 0 0 579 4.618 2.913 1 T 1.898e+06 0.00e+00 a 0 362 365 0 580 4.639 1.616 1 T 1.943e+06 0.00e+00 a 0 217 224 0 581 4.611 2.805 1 T 1.529e+05 0.00e+00 a 0 0 0 0 582 4.600 1.785 1 T 1.750e+06 0.00e+00 a 0 158 161 0 583 4.605 1.518 1 T 8.299e+05 0.00e+00 a 0 0 0 0 584 4.584 3.209 1 T 4.254e+05 0.00e+00 a 0 158 170 0 585 4.586 1.712 1 T 1.810e+06 0.00e+00 a 0 158 160 0 592 4.424 3.064 1 T 1.327e+06 0.00e+00 a 0 0 0 0 593 4.423 2.802 1 T 9.252e+05 0.00e+00 a 0 0 188 0 594 4.429 2.623 1 T 1.755e+05 0.00e+00 a 0 0 0 0 595 4.429 2.010 1 T 1.456e+06 0.00e+00 a 0 244 246 0 602 4.429 0.939 1 T 2.050e+06 0.00e+00 a 0 244 257 0 603 4.429 0.899 1 T 1.677e+06 0.00e+00 a 0 0 0 0 606 4.314 2.700 1 T 1.438e+05 0.00e+00 a 0 0 307 0 607 4.318 2.622 1 T 1.529e+05 0.00e+00 a 0 0 0 0 608 4.318 1.543 1 T 1.263e+06 0.00e+00 a 0 92 94 0 610 4.314 0.932 1 T 2.936e+06 0.00e+00 a 0 0 0 0 611 4.317 0.866 1 T 2.871e+06 0.00e+00 a 0 0 0 0 613 4.302 3.114 1 T 1.427e+06 0.00e+00 a 0 324 336 0 614 4.311 3.045 1 T 3.832e+05 0.00e+00 a 0 92 112 0 615 4.306 2.809 1 T 3.350e+05 0.00e+00 a 0 324 354 0 616 4.296 1.311 1 T 7.382e+05 0.00e+00 a 0 324 299 0 617 4.302 1.190 1 T 7.703e+05 0.00e+00 a 0 324 331 0 618 4.302 0.620 1 T 1.162e+06 0.00e+00 a 0 324 326 0 620 4.224 2.940 1 T 4.046e+05 0.00e+00 a 0 0 72 0 621 4.221 2.824 1 T 1.864e+05 0.00e+00 a 0 297 308 0 622 4.224 2.701 1 T 2.141e+05 0.00e+00 a 0 297 307 0 624 4.220 1.627 1 T 8.287e+05 0.00e+00 a 0 297 300 0 627 4.221 1.331 1 T 1.392e+06 0.00e+00 a 0 297 299 0 628 4.221 1.124 1 T 7.504e+05 0.00e+00 a 0 297 304 0 629 4.221 0.864 1 T 1.178e+06 0.00e+00 a 0 297 303 0 630 4.201 3.597 1 T 1.463e+07 0.00e+00 a 0 200 201 0 634 4.203 1.395 1 T 3.640e+05 0.00e+00 a 0 200 0 0 639 5.088 4.213 1 T 2.135e+06 0.00e+00 a 0 68 0 0 641 5.088 4.322 1 T 1.801e+05 0.00e+00 a 0 68 92 0 642 5.241 4.294 1 T 1.452e+05 0.00e+00 a 0 351 324 0 643 5.718 4.310 1 T 1.553e+05 0.00e+00 a 0 110 92 0 644 5.241 5.599 1 T 5.710e+06 0.00e+00 a 0 351 33 0 645 4.923 5.803 1 T 1.716e+05 0.00e+00 a 0 273 262 0 646 4.653 5.709 1 T 2.425e+05 0.00e+00 a 0 121 110 0 647 4.429 5.803 1 T 1.580e+05 0.00e+00 a 0 244 262 0 648 4.318 5.714 1 T 1.822e+05 0.00e+00 a 0 92 110 0 649 4.220 5.083 1 T 4.083e+05 0.00e+00 a 0 297 68 0 650 1.514 8.991 1 T 7.763e+05 0.00e+00 a 0 330 156 0 651 1.805 8.927 1 T 3.864e+05 0.00e+00 a 0 221 242 0 652 1.794 8.991 1 T 1.144e+06 0.00e+00 a 0 161 156 0 653 1.626 8.927 1 T 4.087e+05 0.00e+00 a 0 224 242 0 654 1.549 9.028 1 T 4.935e+05 0.00e+00 a 0 94 271 0 655 1.456 8.769 1 T 1.566e+05 0.00e+00 a 0 223 260 0 656 1.329 8.870 1 T 1.557e+05 0.00e+00 a 0 299 90 0 657 0.623 8.629 1 T 1.420e+05 0.00e+00 a 0 326 360 0 658 2.930 8.870 1 T 2.513e+05 0.00e+00 a 0 0 90 0 660 4.830 8.191 1 T 2.746e+05 0.00e+00 a 0 44 31 0 661 4.422 7.777 1 T 1.497e+05 0.00e+00 a 0 0 205 0 662 5.091 9.251 1 T 1.459e+05 0.00e+00 a 0 68 42 0 663 5.818 9.106 1 T 6.777e+06 0.00e+00 a 0 262 119 0 664 5.701 9.029 1 T 1.342e+06 0.00e+00 a 0 110 271 0 665 5.612 7.333 1 T 1.819e+05 0.00e+00 a 0 33 15 0 667 6.978 7.548 1 T 2.976e+05 0.00e+00 a 0 55 370 0 668 6.583 7.266 1 T 3.813e+05 0.00e+00 a 0 371 16 0 669 6.585 7.333 1 T 3.347e+05 0.00e+00 a 0 371 15 0 670 8.641 8.991 1 T 2.931e+05 0.00e+00 a 0 198 156 0 671 8.870 9.029 1 T 2.351e+06 0.00e+00 a 0 90 271 0 672 9.251 9.251 1 T 3.697e+07 0.00e+00 a 0 42 42 0 673 9.107 9.106 1 T 4.033e+07 0.00e+00 a 0 119 119 0 674 9.029 9.029 1 T 4.068e+07 0.00e+00 a 0 271 271 0 675 8.991 8.991 1 T 4.697e+07 0.00e+00 a 0 156 156 0 676 8.927 8.927 1 T 3.012e+07 0.00e+00 a 0 242 242 0 677 8.867 8.865 1 T 5.267e+07 0.00e+00 a 0 90 90 0 678 8.618 8.619 1 T 6.166e+07 0.00e+00 a 0 129 129 0 680 8.190 8.189 1 T 2.689e+07 0.00e+00 a 0 31 31 0 681 8.117 8.118 1 T 3.146e+07 0.00e+00 a 0 349 349 0 682 8.685 8.686 1 T 1.586e+08 0.00e+00 a 0 322 295 0 295 295 66 295 322 322 295 322 66 322 322 66 295 66 66 66 683 8.764 8.765 1 T 3.029e+07 0.00e+00 a 0 260 260 0 684 7.778 7.777 1 T 7.077e+07 0.00e+00 a 0 205 205 0 685 7.653 7.654 1 T 4.709e+07 0.00e+00 a 0 193 193 0 686 7.550 7.550 1 T 5.501e+07 0.00e+00 a 0 370 370 0 687 7.333 7.333 1 T 1.421e+08 0.00e+00 a 0 15 15 0 688 7.275 7.274 1 T 1.671e+08 0.00e+00 a 0 62 62 0 689 7.159 7.159 1 T 6.814e+07 0.00e+00 a 0 56 56 0 690 6.994 6.993 1 T 9.107e+07 0.00e+00 a 0 55 55 0 691 6.956 6.956 1 T 2.174e+08 0.00e+00 a 0 194 194 0 692 6.899 6.898 1 T 1.578e+08 0.00e+00 a 0 60 60 0 694 6.762 6.760 1 T 1.797e+08 0.00e+00 a 0 74 74 0 695 6.655 6.654 1 T 1.835e+08 0.00e+00 a 0 279 279 0 696 6.581 6.579 1 T 5.492e+07 0.00e+00 a 0 371 371 0 697 5.807 5.806 1 T 2.083e+07 0.00e+00 a 0 262 262 0 698 5.712 5.710 1 T 2.378e+07 0.00e+00 a 0 110 110 0 699 5.599 5.598 1 T 2.668e+07 0.00e+00 a 0 33 33 0 700 5.240 5.238 1 T 1.275e+07 0.00e+00 a 0 351 351 0 701 5.086 5.085 1 T 4.788e+06 0.00e+00 a 0 68 68 0 702 5.019 5.018 1 T 2.140e+06 0.00e+00 a 0 131 131 0 703 4.942 4.941 1 T 8.984e+05 0.00e+00 a 0 10 10 0 704 4.422 4.421 1 T 3.805e+07 0.00e+00 a 0 185 185 0 705 4.308 4.307 1 T 5.608e+07 0.00e+00 a 0 324 324 0 706 4.200 4.201 1 T 3.944e+07 0.00e+00 a 0 200 200 0 707 3.965 3.964 1 T 2.442e+07 0.00e+00 a 0 5 5 0 708 3.614 3.615 1 T 3.250e+07 0.00e+00 a 0 201 201 0 709 3.306 3.305 1 T 1.370e+08 0.00e+00 a 0 48 48 0 710 2.493 2.494 1 T 2.594e+07 0.00e+00 a 0 36 36 0 711 2.632 2.631 1 T 5.115e+07 0.00e+00 a 0 113 113 0 712 2.824 2.822 1 T 7.779e+07 0.00e+00 a 0 308 308 0 713 3.040 3.039 1 T 9.512e+07 0.00e+00 a 0 264 264 0 714 3.229 3.228 1 T 2.506e+08 0.00e+00 a 0 14 14 0 718 2.011 2.009 1 T 5.698e+07 0.00e+00 a 0 246 246 0 719 1.803 1.804 1 T 5.746e+07 0.00e+00 a 0 221 221 0 720 1.715 1.714 1 T 6.971e+07 0.00e+00 a 0 160 160 0 721 1.626 1.625 1 T 9.709e+07 0.00e+00 a 0 300 300 0 722 1.541 1.540 1 T 8.958e+07 0.00e+00 a 0 166 166 0 723 1.472 1.473 1 T 4.313e+08 0.00e+00 a 0 122 122 0 724 1.393 1.392 1 T 4.211e+08 0.00e+00 a 0 134 134 0 725 1.320 1.319 1 T 5.308e+07 0.00e+00 a 0 299 299 0 726 1.119 1.120 1 T 2.615e+07 0.00e+00 a 0 304 304 0 727 0.925 0.924 1 T 4.350e+08 0.00e+00 a 0 327 327 0 728 0.620 0.621 1 T 2.281e+07 0.00e+00 a 0 326 326 0 729 0.930 8.833 1 T 1.077e+06 0.00e+00 a 0 257 108 0 730 9.984 9.983 1 T 8.954e+07 0.00e+00 a 0 59 59 0 731 6.588 7.154 1 T 1.353e+05 0.00e+00 a 0 371 56 0 732 6.992 7.152 1 T 8.337e+05 0.00e+00 a 0 63 56 0 733 2.496 7.155 1 T 2.845e+05 0.00e+00 a 0 0 56 0 734 2.914 7.272 1 T 1.991e+05 0.00e+00 a 0 365 16 0 735 7.165 7.333 1 T 2.080e+06 0.00e+00 a 0 0 15 0 736 7.045 7.336 1 T 3.146e+05 0.00e+00 a 0 0 15 0 737 6.856 6.986 1 T 1.034e+07 0.00e+00 a 0 338 55 0 738 3.307 7.229 1 T 4.960e+05 0.00e+00 a 0 48 24 0 739 3.234 7.221 1 T 1.214e+05 0.00e+00 a 0 14 24 0 740 6.583 7.219 1 T 2.064e+05 0.00e+00 a 0 371 24 0 742 4.319 6.897 1 T 1.728e+05 0.00e+00 a 0 92 60 0 743 4.230 6.964 1 T 1.694e+05 0.00e+00 a 0 0 278 0 744 5.087 9.028 1 T 4.122e+05 0.00e+00 a 0 68 271 0 745 0.911 9.030 1 T 5.234e+05 0.00e+00 a 0 327 271 0 747 6.862 9.980 1 T 1.336e+05 0.00e+00 a 0 338 59 0 748 6.862 7.551 1 T 3.104e+05 0.00e+00 a 0 338 370 0 749 6.864 6.865 1 T 5.962e+07 0.00e+00 a 0 338 338 0 750 3.037 4.308 1 T 2.886e+05 0.00e+00 a 0 364 324 0 751 2.699 5.073 1 T 4.470e+05 0.00e+00 a 0 307 68 0 752 2.836 5.069 1 T 3.652e+05 0.00e+00 a 0 308 68 0 753 4.848 5.598 1 T 2.030e+05 0.00e+00 a 0 44 33 0 754 4.950 5.596 1 T 2.552e+05 0.00e+00 a 0 10 33 0 755 4.303 5.236 1 T 1.450e+05 0.00e+00 a 0 324 351 0 756 4.638 5.019 1 T 1.235e+05 0.00e+00 a 0 0 131 0 757 2.010 6.656 1 T 1.833e+05 0.00e+00 a 0 246 279 0 758 3.236 6.578 1 T 1.413e+05 0.00e+00 a 0 0 371 0 759 2.799 7.654 1 T 5.440e+05 0.00e+00 a 0 188 193 0 760 1.332 2.490 1 T 1.300e+05 0.00e+00 a 0 299 36 0 761 1.332 2.828 1 T 1.713e+05 0.00e+00 a 0 299 308 0 762 1.455 1.788 1 T 2.215e+06 0.00e+00 a 0 223 161 0 764 1.531 2.796 1 T 2.078e+05 0.00e+00 a 0 166 188 0 765 2.010 3.210 1 T 1.676e+05 0.00e+00 a 0 246 170 0 768 1.725 4.575 1 T 2.682e+05 0.00e+00 a 0 160 158 0 769 1.693 5.004 1 T 3.984e+05 0.00e+00 a 0 133 131 0 770 1.480 4.657 1 T 3.535e+05 0.00e+00 a 0 122 121 0 771 1.812 4.627 1 T 1.369e+05 0.00e+00 a 0 221 217 0 772 1.621 4.632 1 T 1.167e+05 0.00e+00 a 0 224 217 0 773 1.405 4.691 1 T 2.220e+05 0.00e+00 a 0 208 207 0 774 1.524 3.305 1 T 1.054e+05 0.00e+00 a 0 330 48 0 775 1.806 3.058 1 T 1.955e+05 0.00e+00 a 0 221 112 0 776 1.465 3.052 1 T 6.602e+05 0.00e+00 a 0 0 112 0 777 1.200 3.014 1 T 2.334e+05 0.00e+00 a 0 331 275 0 778 1.631 2.806 1 T 1.337e+05 0.00e+00 a 0 300 354 0 779 1.797 2.809 1 T 1.257e+05 0.00e+00 a 0 0 0 0 780 1.612 2.627 1 T 1.041e+05 0.00e+00 a 0 0 0 0 781 0.620 3.301 1 T 1.043e+05 0.00e+00 a 0 326 48 0 785 1.189 1.189 1 T 3.666e+07 0.00e+00 a 0 331 331 0 786 1.558 1.557 1 T 5.187e+07 0.00e+00 a 0 94 94 0 787 1.782 1.782 1 T 6.191e+07 0.00e+00 a 0 161 161 0 789 2.802 2.802 1 T 8.931e+07 0.00e+00 a 0 354 188 0 188 188 354 354 188 354 790 2.863 2.861 1 T 3.733e+07 0.00e+00 a 0 35 35 0 791 2.937 2.935 1 T 1.738e+08 0.00e+00 a 0 72 72 0 792 2.922 2.921 1 T 1.381e+08 0.00e+00 a 0 276 276 0 793 3.138 3.136 1 T 2.666e+08 0.00e+00 a 0 229 229 0 794 3.214 3.212 1 T 1.839e+08 0.00e+00 a 0 170 170 0 796 4.219 4.217 1 T 4.546e+07 0.00e+00 a 0 297 297 0 797 4.579 4.577 1 T 3.462e+06 0.00e+00 a 0 158 158 0 798 4.637 4.635 1 T 3.247e+06 0.00e+00 a 0 217 217 0 799 4.661 4.658 1 T 1.304e+06 0.00e+00 a 0 121 121 0 800 4.675 4.674 1 T 8.620e+05 0.00e+00 a 0 207 207 0 801 6.967 6.965 1 T 2.411e+08 0.00e+00 a 0 278 278 0 803 8.638 8.636 1 T 6.332e+07 0.00e+00 a 0 360 360 0 805 1.634 1.633 1 T 9.115e+07 0.00e+00 a 0 224 224 0 806 2.698 2.698 1 T 3.757e+07 0.00e+00 a 0 307 307 0 807 3.011 3.008 1 T 6.702e+07 0.00e+00 a 0 275 275 0 808 3.117 3.118 1 T 3.262e+08 0.00e+00 a 0 336 336 0 809 3.100 3.099 1 T 3.195e+08 0.00e+00 a 0 141 141 0 811 4.316 4.313 1 T 4.981e+07 0.00e+00 a 0 92 92 0 812 7.219 7.218 1 T 7.103e+07 0.00e+00 a 0 24 24 0 813 8.661 8.656 1 T 6.544e+07 0.00e+00 a 0 215 215 0 815 5.024 3.105 1 T 4.129e+05 0.00e+00 a 0 0 0 0 816 8.125 3.117 1 T 2.299e+05 0.00e+00 a 0 349 0 0 817 6.965 8.870 1 T 3.141e+05 0.00e+00 a 0 278 90 0 820 3.952 8.626 1 T 1.252e+05 0.00e+00 a 0 5 360 0 821 3.235 7.549 1 T 1.322e+05 0.00e+00 a 0 14 370 0 822 2.497 8.626 1 T 1.261e+05 0.00e+00 a 0 36 360 0 823 3.045 3.046 1 T 1.154e+08 0.00e+00 a 0 112 112 0 824 2.635 2.634 1 T 5.115e+07 0.00e+00 a 0 265 265 0 825 0.870 2.629 1 T 1.494e+05 0.00e+00 a 0 303 0 0 826 0.921 8.629 1 T 2.839e+05 0.00e+00 a 0 0 360 0 827 1.190 8.867 1 T 1.186e+05 0.00e+00 a 0 331 90 0 828 8.665 8.664 1 T 3.239e+07 0.00e+00 a 0 198 198 0 829 8.698 8.697 1 T 1.450e+08 0.00e+00 a 0 66 66 0 830 8.788 8.787 1 T 1.348e+07 0.00e+00 a 0 8 8 0 831 8.833 8.832 1 T 1.399e+07 0.00e+00 a 0 108 108 0 837 7.253 7.252 1 T 1.421e+08 0.00e+00 a 0 16 16 0 839 7.004 7.003 1 T 3.964e+07 0.00e+00 a 0 63 63 0 840 6.921 6.920 1 T 1.104e+08 0.00e+00 a 0 73 73 0 846 4.609 4.609 1 T 3.338e+06 0.00e+00 a 0 362 362 0 847 4.433 4.432 1 T 2.579e+07 0.00e+00 a 0 244 244 0 852 3.130 3.130 1 T 6.780e+07 0.00e+00 a 0 142 142 0 854 3.062 3.062 1 T 9.704e+07 0.00e+00 a 0 353 353 0 855 3.078 3.077 1 T 1.113e+08 0.00e+00 a 0 187 187 0 856 3.033 3.032 1 T 1.043e+08 0.00e+00 a 0 364 364 0 858 2.913 2.912 1 T 8.180e+07 0.00e+00 a 0 365 365 0 865 1.685 1.684 1 T 3.819e+07 0.00e+00 a 0 133 133 0 866 1.520 1.519 1 T 4.552e+07 0.00e+00 a 0 139 139 0 867 1.459 1.457 1 T 2.702e+08 0.00e+00 a 0 223 223 0 868 1.402 1.401 1 T 2.783e+08 0.00e+00 a 0 208 208 0 871 0.941 0.940 1 T 4.481e+08 0.00e+00 a 0 257 257 0 872 0.884 0.883 1 T 3.685e+08 0.00e+00 a 0 105 105 0 873 0.865 0.864 1 T 3.243e+08 0.00e+00 a 0 303 303 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 . 13.0 ppm . . . 4.70 . . 30260 1 2 . . H 1 H 1 . 13.0 ppm . . . 4.70 . . 30260 1 stop_ save_