data_18948 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18948 _Entry.Title ; STRUCTURE OF LASSO PEPTIDE ASTEXIN-1(19) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-14 _Entry.Accession_date 2013-01-14 _Entry.Last_release_date 2014-02-14 _Entry.Original_release_date 2014-02-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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.Entry_ID 1 M. Zimmermann . . . 18948 2 J. Hegemann . D. . 18948 3 X. Xie . . . 18948 4 M. Marahiel . A. . 18948 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18948 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ASTEXIN-1(19) . 18948 'LARIAT PROTOKNOT' . 18948 'LASSO PEPTIDE' . 18948 NMR . 18948 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18948 spectral_peak_list 1 18948 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 124 18948 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 . . 2014-02-14 2013-01-14 original author . 18948 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18948 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23601645 _Citation.Full_citation . _Citation.Title 'The astexin-1 lasso peptides: biosynthesis, stability, and structural studies.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biol.' _Citation.Journal_name_full 'Chemistry & biology' _Citation.Journal_volume 20 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 558 _Citation.Page_last 569 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Marcel Zimmermann . . . 18948 1 2 Julian Hegemann . D. . 18948 1 3 Xiulan Xie . . . 18948 1 4 Mohamed Marahiel . A. . 18948 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18948 _Assembly.ID 1 _Assembly.Name 'LASSO PEPTIDE ASTEXIN-1(19)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 ASTEXIN-1(19) 1 $ASTEXIN-1(19) A . yes native no no . . . 18948 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ASTEXIN-1(19) _Entity.Sf_category entity _Entity.Sf_framecode ASTEXIN-1(19) _Entity.Entry_ID 18948 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ASTEXIN-1(19) _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 GLSQGVEPDIGQTYFEESR _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2113.240 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18481 . ASTEXIN1 . . . . . 100.00 23 100.00 100.00 1.56e-03 . . . . 18948 1 2 no BMRB 25754 . LASSO_PEPTIDE_ASTEXIN1 . . . . . 100.00 23 100.00 100.00 1.56e-03 . . . . 18948 1 3 no PDB 2LTI . "Structure Of Lasso Peptide Astexin1" . . . . . 100.00 23 100.00 100.00 1.56e-03 . . . . 18948 1 4 no PDB 2M37 . "Structure Of Lasso Peptide Astexin-1" . . . . . 100.00 19 100.00 100.00 1.86e-03 . . . . 18948 1 5 no PDB 2N68 . "Solution Study Of Astexin1" . . . . . 100.00 23 100.00 100.00 1.56e-03 . . . . 18948 1 6 no GB ADU13884 . "hypothetical protein Astex_2228 [Asticcacaulis excentricus CB 48]" . . . . . 100.00 51 100.00 100.00 7.89e-04 . . . . 18948 1 stop_ 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 1 GLY . 18948 1 2 2 LEU . 18948 1 3 3 SER . 18948 1 4 4 GLN . 18948 1 5 5 GLY . 18948 1 6 6 VAL . 18948 1 7 7 GLU . 18948 1 8 8 PRO . 18948 1 9 9 ASP . 18948 1 10 10 ILE . 18948 1 11 11 GLY . 18948 1 12 12 GLN . 18948 1 13 13 THR . 18948 1 14 14 TYR . 18948 1 15 15 PHE . 18948 1 16 16 GLU . 18948 1 17 17 GLU . 18948 1 18 18 SER . 18948 1 19 19 ARG . 18948 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 18948 1 . LEU 2 2 18948 1 . SER 3 3 18948 1 . GLN 4 4 18948 1 . GLY 5 5 18948 1 . VAL 6 6 18948 1 . GLU 7 7 18948 1 . PRO 8 8 18948 1 . ASP 9 9 18948 1 . ILE 10 10 18948 1 . GLY 11 11 18948 1 . GLN 12 12 18948 1 . THR 13 13 18948 1 . TYR 14 14 18948 1 . PHE 15 15 18948 1 . GLU 16 16 18948 1 . GLU 17 17 18948 1 . SER 18 18 18948 1 . ARG 19 19 18948 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 18948 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ASTEXIN-1(19) . 78587 organism . 'ASTICCACAULIS EXCENTRICUS' A-PROTEOBACTERIA . . BACTERIA . ASTICCACAULIS EXCENTRICUS . . . . . . . . . . . . . . . . ATXA . . . . 18948 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 18948 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ASTEXIN-1(19) . 'recombinant technology' 'ASTICCACAULIS EXCENTRICUS' BACTERIA . . ASTICCACAULIS EXCENTRICUS CB48 . . . . . . . . . . . . PLASMID . . PET41A . . . . . . 18948 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18948 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 ASTEXIN-1(19) 'natural abundance' . . 1 $ASTEXIN-1(19) . . 5.7 . . mM . . . . 18948 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18948 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18948 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 18948 _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 pressure 1 . atm 18948 1 temperature 283 0.1 K 18948 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18948 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18948 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18948 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18948 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18948 _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 spectrometer_1 Bruker Avance . 600 . . . 18948 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 18948 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 18948 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18948 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18948 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18948 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18948 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18948 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 18948 1 2 '2D DQF-COSY' . . . 18948 1 3 '2D 1H-1H NOESY' . . . 18948 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.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 3.307 0.003 . . . . . A 1 GLY HA2 . 18948 1 2 . 1 1 1 1 GLY HA3 H 1 3.790 0.004 . . . . . A 1 GLY HA3 . 18948 1 3 . 1 1 1 1 GLY H H 1 7.552 0.005 . . . . . A 1 GLY H1 . 18948 1 4 . 1 1 2 2 LEU H H 1 8.884 0.003 . . . . . A 2 LEU H . 18948 1 5 . 1 1 2 2 LEU HA H 1 5.165 0.002 . . . . . A 2 LEU HA . 18948 1 6 . 1 1 2 2 LEU HB2 H 1 1.687 0.006 . . . . . A 2 LEU HB2 . 18948 1 7 . 1 1 2 2 LEU HB3 H 1 2.060 0.003 . . . . . A 2 LEU HB3 . 18948 1 8 . 1 1 2 2 LEU HG H 1 1.641 0.003 . . . . . A 2 LEU HG . 18948 1 9 . 1 1 2 2 LEU HD11 H 1 1.083 0.001 . . . . . A 2 LEU HD11 . 18948 1 10 . 1 1 2 2 LEU HD12 H 1 1.083 0.001 . . . . . A 2 LEU HD12 . 18948 1 11 . 1 1 2 2 LEU HD13 H 1 1.083 0.001 . . . . . A 2 LEU HD13 . 18948 1 12 . 1 1 2 2 LEU HD21 H 1 0.972 0.001 . . . . . A 2 LEU HD21 . 18948 1 13 . 1 1 2 2 LEU HD22 H 1 0.972 0.001 . . . . . A 2 LEU HD22 . 18948 1 14 . 1 1 2 2 LEU HD23 H 1 0.972 0.001 . . . . . A 2 LEU HD23 . 18948 1 15 . 1 1 3 3 SER H H 1 9.058 0.002 . . . . . A 3 SER H . 18948 1 16 . 1 1 3 3 SER HA H 1 5.059 0.001 . . . . . A 3 SER HA . 18948 1 17 . 1 1 3 3 SER HB2 H 1 3.799 0.002 . . . . . A 3 SER HB2 . 18948 1 18 . 1 1 3 3 SER HB3 H 1 4.301 0.006 . . . . . A 3 SER HB3 . 18948 1 19 . 1 1 4 4 GLN H H 1 8.669 0.001 . . . . . A 4 GLN H . 18948 1 20 . 1 1 4 4 GLN HA H 1 4.803 0.002 . . . . . A 4 GLN HA . 18948 1 21 . 1 1 4 4 GLN HB2 H 1 2.272 0.004 . . . . . A 4 GLN HB2 . 18948 1 22 . 1 1 4 4 GLN HB3 H 1 2.169 0.004 . . . . . A 4 GLN HB3 . 18948 1 23 . 1 1 4 4 GLN HG2 H 1 2.639 0.003 . . . . . A 4 GLN HG2 . 18948 1 24 . 1 1 4 4 GLN HG3 H 1 2.639 0.003 . . . . . A 4 GLN HG3 . 18948 1 25 . 1 1 4 4 GLN HE21 H 1 7.370 0.002 . . . . . A 4 GLN HE21 . 18948 1 26 . 1 1 4 4 GLN HE22 H 1 7.963 0.001 . . . . . A 4 GLN HE22 . 18948 1 27 . 1 1 5 5 GLY H H 1 7.452 0.001 . . . . . A 5 GLY H . 18948 1 28 . 1 1 5 5 GLY HA2 H 1 4.308 0.002 . . . . . A 5 GLY HA2 . 18948 1 29 . 1 1 5 5 GLY HA3 H 1 4.077 0.005 . . . . . A 5 GLY HA3 . 18948 1 30 . 1 1 6 6 VAL H H 1 8.730 0.001 . . . . . A 6 VAL H . 18948 1 31 . 1 1 6 6 VAL HA H 1 4.286 0.004 . . . . . A 6 VAL HA . 18948 1 32 . 1 1 6 6 VAL HB H 1 2.252 0.002 . . . . . A 6 VAL HB . 18948 1 33 . 1 1 6 6 VAL HG11 H 1 1.031 0.003 . . . . . A 6 VAL HG11 . 18948 1 34 . 1 1 6 6 VAL HG12 H 1 1.031 0.003 . . . . . A 6 VAL HG12 . 18948 1 35 . 1 1 6 6 VAL HG13 H 1 1.031 0.003 . . . . . A 6 VAL HG13 . 18948 1 36 . 1 1 6 6 VAL HG21 H 1 1.008 0.008 . . . . . A 6 VAL HG21 . 18948 1 37 . 1 1 6 6 VAL HG22 H 1 1.008 0.008 . . . . . A 6 VAL HG22 . 18948 1 38 . 1 1 6 6 VAL HG23 H 1 1.008 0.008 . . . . . A 6 VAL HG23 . 18948 1 39 . 1 1 7 7 GLU H H 1 9.449 0.001 . . . . . A 7 GLU H . 18948 1 40 . 1 1 7 7 GLU HA H 1 5.352 0.001 . . . . . A 7 GLU HA . 18948 1 41 . 1 1 7 7 GLU HB2 H 1 2.698 0.000 . . . . . A 7 GLU HB2 . 18948 1 42 . 1 1 7 7 GLU HB3 H 1 2.505 0.005 . . . . . A 7 GLU HB3 . 18948 1 43 . 1 1 7 7 GLU HG2 H 1 2.810 0.007 . . . . . A 7 GLU HG2 . 18948 1 44 . 1 1 7 7 GLU HG3 H 1 2.894 0.005 . . . . . A 7 GLU HG3 . 18948 1 45 . 1 1 8 8 PRO HA H 1 3.967 0.002 . . . . . A 8 PRO HA . 18948 1 46 . 1 1 8 8 PRO HB2 H 1 2.077 0.004 . . . . . A 8 PRO HB2 . 18948 1 47 . 1 1 8 8 PRO HB3 H 1 2.479 0.004 . . . . . A 8 PRO HB3 . 18948 1 48 . 1 1 8 8 PRO HG2 H 1 2.388 0.003 . . . . . A 8 PRO HG2 . 18948 1 49 . 1 1 8 8 PRO HG3 H 1 2.177 0.003 . . . . . A 8 PRO HG3 . 18948 1 50 . 1 1 8 8 PRO HD2 H 1 4.111 0.004 . . . . . A 8 PRO HD2 . 18948 1 51 . 1 1 8 8 PRO HD3 H 1 4.711 0.009 . . . . . A 8 PRO HD3 . 18948 1 52 . 1 1 9 9 ASP H H 1 8.093 0.002 . . . . . A 9 ASP H . 18948 1 53 . 1 1 9 9 ASP HA H 1 4.806 0.003 . . . . . A 9 ASP HA . 18948 1 54 . 1 1 9 9 ASP HB2 H 1 2.469 0.002 . . . . . A 9 ASP HB2 . 18948 1 55 . 1 1 9 9 ASP HB3 H 1 1.131 0.005 . . . . . A 9 ASP HB3 . 18948 1 56 . 1 1 10 10 ILE H H 1 7.286 0.002 . . . . . A 10 ILE H . 18948 1 57 . 1 1 10 10 ILE HA H 1 4.280 0.003 . . . . . A 10 ILE HA . 18948 1 58 . 1 1 10 10 ILE HB H 1 1.727 0.002 . . . . . A 10 ILE HB . 18948 1 59 . 1 1 10 10 ILE HG12 H 1 1.390 0.006 . . . . . A 10 ILE HG12 . 18948 1 60 . 1 1 10 10 ILE HG13 H 1 1.045 0.000 . . . . . A 10 ILE HG13 . 18948 1 61 . 1 1 10 10 ILE HG21 H 1 0.915 0.002 . . . . . A 10 ILE HG21 . 18948 1 62 . 1 1 10 10 ILE HG22 H 1 0.915 0.002 . . . . . A 10 ILE HG22 . 18948 1 63 . 1 1 10 10 ILE HG23 H 1 0.915 0.002 . . . . . A 10 ILE HG23 . 18948 1 64 . 1 1 10 10 ILE HD11 H 1 0.878 0.005 . . . . . A 10 ILE HD11 . 18948 1 65 . 1 1 10 10 ILE HD12 H 1 0.878 0.005 . . . . . A 10 ILE HD12 . 18948 1 66 . 1 1 10 10 ILE HD13 H 1 0.878 0.005 . . . . . A 10 ILE HD13 . 18948 1 67 . 1 1 11 11 GLY H H 1 8.798 0.001 . . . . . A 11 GLY H . 18948 1 68 . 1 1 11 11 GLY HA2 H 1 3.805 0.003 . . . . . A 11 GLY HA2 . 18948 1 69 . 1 1 11 11 GLY HA3 H 1 3.907 0.003 . . . . . A 11 GLY HA3 . 18948 1 70 . 1 1 12 12 GLN H H 1 9.289 0.003 . . . . . A 12 GLN H . 18948 1 71 . 1 1 12 12 GLN HA H 1 4.619 0.002 . . . . . A 12 GLN HA . 18948 1 72 . 1 1 12 12 GLN HB2 H 1 2.052 0.002 . . . . . A 12 GLN HB2 . 18948 1 73 . 1 1 12 12 GLN HB3 H 1 2.052 0.002 . . . . . A 12 GLN HB3 . 18948 1 74 . 1 1 12 12 GLN HG2 H 1 2.527 0.003 . . . . . A 12 GLN HG2 . 18948 1 75 . 1 1 12 12 GLN HG3 H 1 2.593 0.003 . . . . . A 12 GLN HG3 . 18948 1 76 . 1 1 12 12 GLN HE21 H 1 7.117 0.000 . . . . . A 12 GLN HE21 . 18948 1 77 . 1 1 12 12 GLN HE22 H 1 7.849 0.000 . . . . . A 12 GLN HE22 . 18948 1 78 . 1 1 13 13 THR H H 1 8.752 0.001 . . . . . A 13 THR H . 18948 1 79 . 1 1 13 13 THR HA H 1 4.794 0.006 . . . . . A 13 THR HA . 18948 1 80 . 1 1 13 13 THR HB H 1 4.752 0.019 . . . . . A 13 THR HB . 18948 1 81 . 1 1 13 13 THR HG21 H 1 1.161 0.002 . . . . . A 13 THR HG21 . 18948 1 82 . 1 1 13 13 THR HG22 H 1 1.161 0.002 . . . . . A 13 THR HG22 . 18948 1 83 . 1 1 13 13 THR HG23 H 1 1.161 0.002 . . . . . A 13 THR HG23 . 18948 1 84 . 1 1 14 14 TYR H H 1 9.146 0.002 . . . . . A 14 TYR H . 18948 1 85 . 1 1 14 14 TYR HA H 1 4.961 0.001 . . . . . A 14 TYR HA . 18948 1 86 . 1 1 14 14 TYR HB2 H 1 2.346 0.002 . . . . . A 14 TYR HB2 . 18948 1 87 . 1 1 14 14 TYR HB3 H 1 3.000 0.002 . . . . . A 14 TYR HB3 . 18948 1 88 . 1 1 14 14 TYR HD1 H 1 6.947 0.020 . . . . . A 14 TYR HD1 . 18948 1 89 . 1 1 14 14 TYR HD2 H 1 6.947 0.020 . . . . . A 14 TYR HD2 . 18948 1 90 . 1 1 14 14 TYR HE1 H 1 6.880 0.002 . . . . . A 14 TYR HE1 . 18948 1 91 . 1 1 14 14 TYR HE2 H 1 6.880 0.002 . . . . . A 14 TYR HE2 . 18948 1 92 . 1 1 15 15 PHE H H 1 8.659 0.001 . . . . . A 15 PHE H . 18948 1 93 . 1 1 15 15 PHE HA H 1 4.846 0.007 . . . . . A 15 PHE HA . 18948 1 94 . 1 1 15 15 PHE HB2 H 1 2.928 0.004 . . . . . A 15 PHE HB2 . 18948 1 95 . 1 1 15 15 PHE HB3 H 1 3.498 0.002 . . . . . A 15 PHE HB3 . 18948 1 96 . 1 1 15 15 PHE HD1 H 1 7.431 0.002 . . . . . A 15 PHE HD1 . 18948 1 97 . 1 1 15 15 PHE HD2 H 1 7.431 0.002 . . . . . A 15 PHE HD2 . 18948 1 98 . 1 1 15 15 PHE HE1 H 1 7.529 0.003 . . . . . A 15 PHE HE1 . 18948 1 99 . 1 1 15 15 PHE HE2 H 1 7.529 0.003 . . . . . A 15 PHE HE2 . 18948 1 100 . 1 1 16 16 GLU H H 1 9.379 0.002 . . . . . A 16 GLU H . 18948 1 101 . 1 1 16 16 GLU HA H 1 4.560 0.001 . . . . . A 16 GLU HA . 18948 1 102 . 1 1 16 16 GLU HB2 H 1 2.327 0.006 . . . . . A 16 GLU HB2 . 18948 1 103 . 1 1 16 16 GLU HB3 H 1 2.407 0.003 . . . . . A 16 GLU HB3 . 18948 1 104 . 1 1 16 16 GLU HG2 H 1 2.826 0.003 . . . . . A 16 GLU HG2 . 18948 1 105 . 1 1 16 16 GLU HG3 H 1 2.826 0.003 . . . . . A 16 GLU HG3 . 18948 1 106 . 1 1 17 17 GLU H H 1 9.307 0.002 . . . . . A 17 GLU H . 18948 1 107 . 1 1 17 17 GLU HA H 1 4.638 0.004 . . . . . A 17 GLU HA . 18948 1 108 . 1 1 17 17 GLU HB2 H 1 2.360 0.002 . . . . . A 17 GLU HB2 . 18948 1 109 . 1 1 17 17 GLU HB3 H 1 2.242 0.007 . . . . . A 17 GLU HB3 . 18948 1 110 . 1 1 17 17 GLU HG2 H 1 2.795 0.003 . . . . . A 17 GLU HG2 . 18948 1 111 . 1 1 17 17 GLU HG3 H 1 2.746 0.007 . . . . . A 17 GLU HG3 . 18948 1 112 . 1 1 18 18 SER H H 1 8.804 0.001 . . . . . A 18 SER H . 18948 1 113 . 1 1 18 18 SER HA H 1 4.659 0.000 . . . . . A 18 SER HA . 18948 1 114 . 1 1 18 18 SER HB2 H 1 4.075 0.001 . . . . . A 18 SER HB2 . 18948 1 115 . 1 1 18 18 SER HB3 H 1 4.075 0.001 . . . . . A 18 SER HB3 . 18948 1 116 . 1 1 19 19 ARG H H 1 8.690 0.001 . . . . . A 19 ARG H . 18948 1 117 . 1 1 19 19 ARG HA H 1 4.556 0.001 . . . . . A 19 ARG HA . 18948 1 118 . 1 1 19 19 ARG HB2 H 1 1.961 0.002 . . . . . A 19 ARG HB2 . 18948 1 119 . 1 1 19 19 ARG HB3 H 1 1.961 0.002 . . . . . A 19 ARG HB3 . 18948 1 120 . 1 1 19 19 ARG HG2 H 1 1.819 0.004 . . . . . A 19 ARG HG2 . 18948 1 121 . 1 1 19 19 ARG HG3 H 1 2.116 0.001 . . . . . A 19 ARG HG3 . 18948 1 122 . 1 1 19 19 ARG HD2 H 1 3.379 0.001 . . . . . A 19 ARG HD2 . 18948 1 123 . 1 1 19 19 ARG HD3 H 1 3.379 0.001 . . . . . A 19 ARG HD3 . 18948 1 124 . 1 1 19 19 ARG HE H 1 7.400 0.000 . . . . . A 19 ARG HE . 18948 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 18948 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 1 5.353 9.449 1 U 2.85e+007 0 e 0 31 30 2 2.897 9.449 1 U 1.1e+007 0 e 0 35 30 3 2.803 9.449 1 U 8.7e+006 0 e 0 34 30 4 2.697 9.450 1 U 3.88e+007 0 e 0 32 30 5 2.501 9.450 1 U 5.61e+007 0 e 0 33 30 6 2.325 9.380 1 U 5.53e+007 0 e 0 82 80 7 2.405 9.378 1 U 5.3e+007 0 e 0 83 80 8 2.827 9.379 1 U 1.45e+007 0 e 0 84 80 9 4.560 9.380 1 U 3.44e+007 0 e 0 81 80 10 4.636 9.306 1 U 6.79e+007 0 e 0 86 85 11 2.795 9.309 1 U 8.34e+006 0 e 0 89 85 12 2.745 9.308 1 U 7.46e+006 0 e 0 90 85 13 2.359 9.307 1 U 3.42e+007 0 e 0 87 85 14 2.243 9.308 1 U 4.77e+007 0 e 0 88 85 15 2.051 9.291 1 U 5.14e+007 0 e 0 63 57 16 2.524 9.292 1 U 2.56e+007 0 e 0 61 57 17 2.590 9.292 1 U 1.04e+007 0 e 0 62 57 18 4.620 9.286 1 U 4.26e+007 0 e 0 58 57 19 4.959 9.148 1 U 2.34e+007 0 e 0 69 68 20 2.999 9.147 1 U 1.39e+007 0 e 0 71 68 21 2.342 9.147 1 U 7.98e+007 0 e 0 70 68 22 5.059 9.058 1 U 3.36e+007 0 e 0 12 11 23 4.304 9.059 1 U 2.17e+007 0 e 0 14 11 24 3.799 9.059 1 U 7.83e+007 0 e 0 13 11 25 5.166 8.879 1 U 1.05e+007 0 e 0 5 4 26 2.059 8.885 1 U 1.02e+007 0 e 0 7 4 27 1.683 8.886 1 U 7.5e+007 0 e 0 6 4 28 1.637 8.886 1 U 5.62e+007 0 e 0 8 4 29 1.083 8.887 1 U 6.25e+006 0 e 0 9 4 30 0.970 8.886 1 U 3.27e+006 0 e 0 10 4 31 4.659 8.804 1 U 1.41e+008 0 e 0 92 91 32 4.077 8.803 1 U 3.31e+007 0 e 0 93 91 33 3.907 8.799 1 U 5.45e+007 0 e 0 55 54 34 3.804 8.798 1 U 1.36e+008 0 e 0 56 54 35 4.800 8.753 1 U 2.48e+007 0 e 0 65 64 36 4.771 8.753 1 U 2.36e+007 0 e 0 66 64 37 1.161 4.733 1 U 4.61e+007 0 e 0 67 66 38 4.280 8.729 1 U 7.77e+007 0 e 0 26 25 39 2.252 8.732 1 U 1.02e+007 0 e 0 27 25 40 1.031 8.731 1 U 3.95e+007 0 e 0 28 25 41 0.999 8.731 1 U 2.78e+007 0 e 0 29 25 42 4.556 8.690 1 U 2.54e+007 0 e 0 95 94 43 3.379 8.690 1 U 5.82e+004 0 e 0 100 94 44 1.959 8.690 1 U 1.12e+007 0 e 0 99 94 45 1.818 8.689 1 U 4.28e+006 0 e 0 97 94 46 4.805 8.670 1 U 2.8e+007 0 e 0 16 15 47 2.640 8.670 1 U 2.95e+007 0 e 0 21 15 48 2.272 8.670 1 U 1.9e+007 0 e 0 17 15 49 2.169 8.670 1 U 6.16e+007 0 e 0 18 15 50 4.842 8.661 1 U 4.03e+007 0 e 0 75 74 51 3.500 8.660 1 U 1.74e+007 0 e 0 77 74 52 2.929 8.660 1 U 1.18e+008 0 e 0 76 74 53 4.805 8.093 1 U 3.35e+007 0 e 0 44 43 54 2.469 8.095 1 U 7.86e+007 0 e 0 45 43 55 1.132 8.094 1 U 2.36e+007 0 e 0 46 43 56 3.786 7.554 1 U 1.46e+008 0 e 0 2 1 57 3.308 7.556 1 U 4.72e+007 0 e 0 3 1 58 4.307 7.452 1 U 4.06e+007 0 e 0 24 22 59 4.074 7.453 1 U 5.91e+007 0 e 0 23 22 60 4.282 7.288 1 U 3.84e+007 0 e 0 48 47 61 1.726 7.287 1 U 5.69e+007 0 e 0 49 47 62 1.388 7.284 1 U 1.98e+007 0 e 0 50 47 63 1.045 7.286 1 U 1.86e+007 0 e 0 51 47 64 0.915 7.286 1 U 9.92e+006 0 e 0 53 47 65 0.877 7.286 1 U 3.48e+006 0 e 0 52 47 66 5.060 4.309 1 U 5.76e+007 0 e 0 12 14 67 5.060 3.803 1 U 3.59e+007 0 e 0 12 13 68 4.960 3.002 1 U 8.94e+007 0 e 0 69 71 69 4.958 2.347 1 U 3.06e+007 0 e 0 69 70 70 4.845 3.501 1 U 7.33e+007 0 e 0 75 77 71 4.841 2.918 1 U 2.25e+007 0 e 0 75 76 72 4.560 2.829 1 U 2.63e+007 0 e 0 81 84 73 5.352 2.887 1 U 1.33e+007 0 e 0 31 35 74 5.352 2.812 1 U 1.97e+007 0 e 0 31 34 75 5.351 2.698 1 U 4.4e+007 0 e 0 31 32 76 5.351 2.514 1 U 4.65e+007 0 e 0 31 33 77 4.804 2.642 1 U 3.47e+007 0 e 0 16 21 78 4.801 2.472 1 U 3.29e+007 0 e 0 44 45 79 4.803 2.269 1 U 5.84e+007 0 e 0 16 17 80 4.804 2.178 1 U 4.74e+007 0 e 0 16 18 81 4.705 2.473 1 U 1.5e+007 0 e 0 40 38 82 4.705 2.388 1 U 4.93e+007 0 e 0 40 41 83 4.705 2.182 1 U 4.33e+007 0 e 0 40 42 84 4.705 2.082 1 U 1.33e+007 0 e 0 40 37 85 4.640 2.799 1 U 1.5e+007 0 e 0 86 89 86 4.641 2.757 1 U 1.16e+007 0 e 0 86 90 87 4.617 2.597 1 U 6.13e+007 0 e 0 58 62 88 4.617 2.530 1 U 7.01e+007 0 e 0 58 61 89 4.641 2.361 1 U 3.19e+007 0 e 0 86 87 90 4.641 2.252 1 U 2.67e+007 0 e 0 86 88 91 4.562 2.410 1 U 3.98e+007 0 e 0 81 83 92 4.561 2.336 1 U 3.85e+007 0 e 0 81 82 93 4.555 2.117 1 U 2.78e+007 0 e 0 95 98 94 4.555 1.963 1 U -1.58e+007 0 e 0 95 99 95 4.618 2.055 1 U 1.03e+007 0 e 0 58 63 96 4.280 1.732 1 U 2.87e+007 0 e 0 48 49 97 4.284 2.256 1 U 8.68e+007 0 e 0 26 27 98 4.108 2.475 1 U 3.79e+006 0 e 0 39 38 99 4.109 2.385 1 U 7.02e+007 0 e 0 39 41 100 4.110 2.180 1 U 1.9e+007 0 e 0 39 42 101 4.110 2.083 1 U 2.14e+007 0 e 0 39 37 102 3.967 2.482 1 U 8.86e+007 0 e 0 36 38 103 3.967 2.394 1 U 1.71e+007 0 e 0 36 41 104 3.967 2.174 1 U 1.9e+007 0 e 0 36 42 105 3.967 2.079 1 U 1.91e+007 0 e 0 36 37 106 3.380 2.115 1 U 7.4e+005 0 e 0 100 98 107 3.378 1.961 1 U 3.43e+005 0 e 0 100 99 108 3.380 1.825 1 U 3.54e+007 0 e 0 100 97 109 4.291 9.448 1 U 1.62e+007 0 e 0 26 30 110 2.998 9.448 1 U 2.6e+007 0 e 0 71 30 111 2.252 9.448 1 U 6.01e+006 0 e 0 27 30 112 1.026 9.450 1 U 2.33e+007 0 e 0 28 30 113 4.843 9.379 1 U 1.83e+008 0 e 0 75 80 114 3.797 9.380 1 U 9.61e+006 0 e 0 2 80 115 3.497 9.379 1 U 3.03e+007 0 e 0 77 80 116 3.300 9.380 1 U 2.29e+006 0 e 0 3 80 117 2.934 9.380 1 U 4.49e+006 0 e 0 76 80 118 4.558 9.307 1 U 1.77e+008 0 e 0 95 85 119 4.298 9.307 1 U 3.89e+006 0 e 0 14 85 120 2.820 9.311 1 U 2.13e+007 0 e 0 34 85 121 3.911 9.288 1 U 1.67e+008 0 e 0 55 57 122 3.807 9.289 1 U 3.88e+007 0 e 0 56 57 123 1.161 9.284 1 U 1.55e+006 0 e 0 67 57 124 4.782 9.147 1 U 1.6e+008 0 e 0 65 68 125 4.727 9.144 1 U 2.07e+008 0 e 0 40 68 126 1.160 9.145 1 U 1.86e+007 0 e 0 67 68 127 5.167 9.057 1 U 1.34e+007 0 e 0 5 11 128 4.726 9.057 1 U 4.43e+007 0 e 0 40 11 129 3.787 8.881 1 U 1.64e+008 0 e 0 2 4 130 3.307 8.884 1 U 3.79e+007 0 e 0 3 4 131 4.278 8.797 1 U 1.55e+008 0 e 0 48 54 132 2.358 8.804 1 U 1.38e+007 0 e 0 87 91 133 2.247 8.806 1 U 3.82e+006 0 e 0 88 91 134 1.726 8.797 1 U 2.12e+007 0 e 0 49 54 135 1.032 8.799 1 U 1.89e+006 0 e 0 28 54 136 0.913 8.797 1 U 2.12e+007 0 e 0 53 54 137 4.621 8.750 1 U 2.78e+007 0 e 0 58 64 138 3.905 8.754 1 U 1.9e+007 0 e 0 55 64 139 1.164 8.753 1 U 2.02e+007 0 e 0 67 64 140 4.075 8.732 1 U 4.08e+007 0 e 0 23 25 141 2.997 8.728 1 U 1.08e+007 0 e 0 71 25 142 4.658 8.691 1 U 8.46e+007 0 e 0 92 94 143 4.074 8.690 1 U 9.55e+006 0 e 0 93 94 144 5.057 8.671 1 U 8.86e+007 0 e 0 12 15 145 4.301 8.668 1 U 1.07e+008 0 e 0 14 15 146 3.798 8.667 1 U 2.05e+007 0 e 0 13 15 147 4.962 8.660 1 U 1.31e+008 0 e 0 69 74 148 2.998 8.657 1 U 1.01e+008 0 e 0 71 74 149 2.484 8.658 1 U 1.51e+007 0 e 0 38 74 150 2.344 8.659 1 U 1.89e+007 0 e 0 70 74 151 1.132 8.660 1 U 2.17e+007 0 e 0 46 74 152 4.960 8.092 1 U 1.42e+008 0 e 0 69 43 153 3.965 8.090 1 U 2.2e+008 0 e 0 36 43 154 2.076 8.092 1 U 6.85e+006 0 e 0 37 43 155 1.384 7.555 1 U 5.71e+006 0 e 0 50 1 156 0.915 7.551 1 U 6.28e+006 0 e 0 53 1 157 0.875 7.554 1 U 1.05e+007 0 e 0 52 1 158 4.804 7.452 1 U 2.36e+008 0 e 0 16 22 159 2.348 7.453 1 U 2.91e+007 0 e 0 70 22 160 2.273 7.451 1 U 3.43e+007 0 e 0 17 22 161 2.168 7.451 1 U 3.89e+006 0 e 0 18 22 162 4.805 7.288 1 U 5.25e+006 0 e 0 44 47 163 2.464 7.285 1 U 1.69e+008 0 e 0 45 47 164 1.135 7.285 1 U 2.77e+007 0 e 0 46 47 165 4.842 7.431 1 U 1.01e+008 0 e 0 75 78 166 4.814 7.531 1 U 6.03e+007 0 e 0 44 79 167 4.633 8.803 1 U 1.16e+008 0 e 0 86 91 168 4.306 8.730 1 U 1.05e+008 0 e 0 24 25 169 1.125 7.540 1 U 2.33e+007 0 e 0 46 1 170 3.497 7.431 1 U 9.11e+007 0 e 0 77 78 171 2.929 7.433 1 U 1.5e+008 0 e 0 76 78 172 7.425 7.529 1 U 1.1e+009 0 e 0 78 79 173 2.999 6.954 1 U 1.05e+008 0 e 0 71 72 174 3.000 6.880 1 U 2.3e+007 0 e 0 71 73 175 2.347 6.953 1 U 1.1e+008 0 e 0 70 72 176 2.347 6.879 1 U 2.5e+007 0 e 0 70 72 177 7.117 7.849 1 U 1.58e+008 0 e 0 59 60 178 7.369 7.963 1 U 1.79e+008 0 e 0 19 20 179 6.954 9.449 1 U 1.85e+007 0 e 0 72 30 180 6.952 9.146 1 U 6.89e+007 0 e 0 72 68 181 7.427 9.383 1 U 1.25e+007 0 e 0 78 80 182 8.728 9.449 1 U 1.67e+008 0 e 0 25 30 183 8.751 9.291 1 U 7.86e+007 0 e 0 64 57 184 8.878 9.061 1 U 5.72e+007 0 e 0 4 11 185 9.059 9.147 1 U 5.7e+007 0 e 0 11 68 186 9.138 9.059 1 U 9.21e+007 0 e 0 68 11 187 9.053 8.885 1 U 1.03e+008 0 e 0 11 4 188 7.431 8.659 1 U 4.93e+007 0 e 0 78 74 189 2.640 7.964 1 U 1.26e+007 0 e 0 21 20 190 7.283 8.094 1 U 2.29e+007 0 e 0 47 43 191 7.963 7.372 1 U 2.16e+008 0 e 0 20 19 192 6.952 7.451 1 U 3.89e+007 0 e 0 72 22 193 3.788 7.431 1 U 1.14e+007 0 e 0 2 78 194 3.494 7.529 1 U 1.18e+007 0 e 0 77 79 195 3.307 7.433 1 U 1.87e+007 0 e 0 3 78 196 2.925 7.526 1 U 2.15e+007 0 e 0 76 79 197 2.807 7.430 1 U 3.04e+007 0 e 0 34 78 198 2.698 7.432 1 U 7.48e+007 0 e 0 32 78 199 2.500 7.433 1 U 4.09e+007 0 e 0 33 78 200 1.132 7.431 1 U 3.34e+007 0 e 0 46 78 201 2.176 6.880 1 U 3.5e+007 0 e 0 42 73 202 2.177 6.951 1 U 6.68e+006 0 e 0 42 72 203 2.471 6.881 1 U 8.04e+006 0 e 0 45 73 204 3.967 6.954 1 U 8.23e+007 0 e 0 36 72 205 3.966 6.882 1 U 2.68e+007 0 e 0 36 73 206 4.286 6.953 1 U 2.43e+007 0 e 0 26 72 207 4.286 6.881 1 U 2.02e+007 0 e 0 26 73 208 4.711 6.954 1 U 1.7e+007 0 e 0 40 72 209 4.708 6.879 1 U 1.95e+007 0 e 0 40 73 210 4.796 6.952 1 U 1.7e+008 0 e 0 65 72 211 4.796 6.880 1 U 5.57e+007 0 e 0 65 73 212 4.961 6.954 1 U 2.87e+007 0 e 0 69 72 213 4.111 4.707 1 U 2.51e+008 0 e 0 39 40 214 1.159 4.793 1 U 6.04e+007 0 e 0 67 65 215 0.915 4.281 1 U 6.33e+007 0 e 0 53 48 216 1.013 4.284 1 U 9.77e+007 0 e 0 29 26 217 1.392 4.284 1 U 1.54e+007 0 e 0 50 48 218 1.730 4.275 1 U 3.56e+007 0 e 0 49 48 219 2.118 4.555 1 U 4.36e+007 0 e 0 98 95 220 2.246 4.633 1 U 1.91e+007 0 e 0 88 86 221 2.320 4.559 1 U 5.27e+007 0 e 0 82 81 222 2.251 4.294 1 U 8.21e+007 0 e 0 27 26 223 2.077 4.111 1 U 1.76e+007 0 e 0 37 39 224 2.388 4.706 1 U 1.97e+007 0 e 0 41 40 225 2.344 4.309 1 U 4.16e+007 0 e 0 70 24 226 2.410 4.561 1 U 5.32e+007 0 e 0 83 81 227 2.387 4.111 1 U 6.65e+007 0 e 0 41 39 228 2.528 4.621 1 U 4.94e+007 0 e 0 61 58 229 2.592 4.620 1 U 5.09e+007 0 e 0 62 58 230 2.822 4.561 1 U 3.42e+007 0 e 0 84 81 231 3.000 4.309 1 U 2.04e+007 0 e 0 71 24 232 3.801 4.560 1 U 2.04e+007 0 e 0 13 81 233 4.075 4.306 1 U 6.73e+008 0 e 0 23 24 234 2.164 4.798 1 U 1.76e+007 0 e 0 18 16 235 2.177 4.705 1 U 2.81e+007 0 e 0 42 40 236 2.264 4.797 1 U 1.71e+007 0 e 0 17 65 237 1.130 3.804 1 U 5.69e+006 0 e 0 46 56 238 1.135 3.306 1 U 7.15e+007 0 e 0 46 3 239 1.136 2.468 1 U 4.13e+008 0 e 0 46 45 240 1.016 2.236 1 U 1.38e+008 0 e 0 29 88 241 0.973 2.063 1 U 4.49e+007 0 e 0 10 7 242 1.084 2.061 1 U 4.09e+007 0 e 0 9 7 243 1.084 1.645 1 U 1.18e+008 0 e 0 9 8 244 1.083 1.696 1 U 7.01e+007 0 e 0 9 6 245 0.973 1.640 1 U 7.98e+007 0 e 0 10 8 246 1.045 1.388 1 U 2.29e+008 0 e 0 51 50 247 9.289 8.752 1 U 1.02e+008 0 e 0 57 64 248 9.303 8.803 1 U 3.25e+007 0 e 0 85 91 249 9.447 8.730 1 U 2.05e+008 0 e 0 30 25 250 9.449 5.353 1 U 2.6e+006 0 e 0 30 31 251 9.449 2.897 1 U 4.9e+006 0 e 0 30 35 252 9.449 2.803 1 U 6.4e+006 0 e 0 30 34 253 9.450 2.697 1 U 3.06e+007 0 e 0 30 32 254 9.450 2.501 1 U 4.1e+007 0 e 0 30 33 255 9.380 2.325 1 U 4.63e+007 0 e 0 80 82 256 9.378 2.405 1 U 5.58e+007 0 e 0 80 83 257 9.379 2.827 1 U 7.83e+006 0 e 0 80 84 258 9.380 4.560 1 U 3.23e+007 0 e 0 80 81 259 9.306 4.636 1 U 3.94e+007 0 e 0 85 86 260 9.309 2.795 1 U 3.37e+006 0 e 0 85 89 261 9.308 2.745 1 U 1.15e+007 0 e 0 85 90 262 9.307 2.359 1 U 2.93e+007 0 e 0 85 87 263 9.308 2.243 1 U 4.25e+007 0 e 0 85 88 264 9.291 2.051 1 U 4.16e+007 0 e 0 57 63 265 9.292 2.524 1 U 2.95e+007 0 e 0 57 61 266 9.292 2.590 1 U 6.23e+006 0 e 0 57 62 267 9.286 4.620 1 U 3.94e+007 0 e 0 57 58 268 9.148 4.959 1 U 2.43e+006 0 e 0 68 69 269 9.147 2.999 1 U 9.72e+006 0 e 0 68 71 270 9.147 2.342 1 U 7.55e+007 0 e 0 68 70 271 9.058 5.059 1 U 6.59e+005 0 e 0 11 12 272 9.059 4.304 1 U 2.16e+007 0 e 0 11 14 273 9.059 3.799 1 U 7.74e+007 0 e 0 11 13 274 8.879 5.166 1 U -5.53e+006 0 e 0 4 5 275 8.885 2.059 1 U 3.65e+006 0 e 0 4 7 276 8.886 1.683 1 U 4.82e+007 0 e 0 4 6 277 8.886 1.637 1 U 3.31e+007 0 e 0 4 8 278 8.887 1.083 1 U 9.37e+006 0 e 0 4 9 279 8.886 0.970 1 U 5.66e+006 0 e 0 4 10 280 8.804 4.659 1 U 3.87e+007 0 e 0 91 92 281 8.803 4.077 1 U 3.17e+007 0 e 0 91 93 282 8.799 3.907 1 U 5.25e+007 0 e 0 54 55 283 8.798 3.804 1 U 1.09e+008 0 e 0 54 56 284 8.753 4.800 1 U 8.57e+006 0 e 0 64 65 285 8.753 4.771 1 U 3.43e+006 0 e 0 64 66 286 8.729 4.280 1 U 8.14e+007 0 e 0 25 26 287 8.732 2.252 1 U 9.27e+006 0 e 0 25 27 288 8.731 1.031 1 U 3.32e+007 0 e 0 25 28 289 8.731 0.999 1 U 2.18e+007 0 e 0 25 29 290 8.690 4.556 1 U 2.28e+007 0 e 0 94 95 291 8.689 2.115 1 U 4.89e+006 0 e 0 94 98 292 8.690 1.959 1 U 4.54e+006 0 e 0 94 99 293 8.670 4.805 1 U 3.12e+006 0 e 0 15 16 294 8.670 2.640 1 U 2.85e+007 0 e 0 15 21 295 8.670 2.272 1 U 2.94e+007 0 e 0 15 17 296 8.670 2.169 1 U 4.53e+007 0 e 0 15 18 297 8.661 4.842 1 U 1.17e+006 0 e 0 74 75 298 8.660 3.500 1 U 1.8e+007 0 e 0 74 77 299 8.660 2.929 1 U 9.27e+007 0 e 0 74 76 300 8.093 4.805 1 U 5.13e+006 0 e 0 43 44 301 8.095 2.469 1 U 6.19e+007 0 e 0 43 45 302 8.094 1.132 1 U 2.74e+007 0 e 0 43 46 303 7.554 3.786 1 U 9.25e+007 0 e 0 1 2 304 7.556 3.308 1 U 4.19e+007 0 e 0 1 3 305 7.452 4.307 1 U 3.05e+007 0 e 0 22 24 306 7.453 4.074 1 U 2.86e+007 0 e 0 22 23 307 7.288 4.282 1 U 4.15e+007 0 e 0 47 48 308 7.287 1.726 1 U 6.06e+007 0 e 0 47 49 309 7.284 1.388 1 U 1.61e+007 0 e 0 47 50 310 7.286 1.045 1 U 1.87e+007 0 e 0 47 51 311 7.286 0.915 1 U 9.39e+006 0 e 0 47 53 312 7.286 0.877 1 U 1.17e+007 0 e 0 47 52 313 7.400 4.557 1 U -3.66e+006 0 e 0 96 95 314 9.448 4.291 1 U 1.24e+007 0 e 0 30 26 315 9.448 2.998 1 U 1.58e+007 0 e 0 30 71 316 9.448 2.252 1 U 2.28e+006 0 e 0 30 27 317 9.450 1.026 1 U 3.08e+007 0 e 0 30 28 318 9.379 4.843 1 U 3.98e+007 0 e 0 80 75 319 9.380 3.797 1 U 6.73e+006 0 e 0 80 2 320 9.379 3.497 1 U 2.86e+007 0 e 0 80 77 321 9.380 3.300 1 U 2.13e+006 0 e 0 80 3 322 9.380 2.934 1 U 1.8e+006 0 e 0 80 76 323 9.307 4.558 1 U 1.75e+008 0 e 0 85 95 324 9.307 4.298 1 U 2.41e+006 0 e 0 85 14 325 9.309 2.821 1 U 1.74e+007 0 e 0 85 34 326 9.288 3.911 1 U 1.25e+008 0 e 0 57 55 327 9.289 3.807 1 U 7.21e+007 0 e 0 57 56 328 9.284 1.161 1 U 2.4e+006 0 e 0 57 67 329 9.147 4.782 1 U 3.74e+007 0 e 0 68 65 330 9.144 4.727 1 U 1.53e+008 0 e 0 68 40 331 9.145 1.160 1 U 9.78e+006 0 e 0 68 67 332 9.057 5.167 1 U -3.03e+006 0 e 0 11 5 333 9.057 4.726 1 U 1.82e+007 0 e 0 11 40 334 8.881 3.787 1 U 1.28e+008 0 e 0 4 2 335 8.884 3.307 1 U 2.61e+007 0 e 0 4 3 336 8.797 4.278 1 U 1.47e+008 0 e 0 54 48 337 8.804 2.358 1 U 5.85e+006 0 e 0 91 87 338 8.806 2.247 1 U 1.84e+006 0 e 0 91 88 339 8.797 1.726 1 U 8.7e+006 0 e 0 54 49 340 8.799 1.032 1 U 1.51e+007 0 e 0 54 28 341 8.797 0.913 1 U 1.95e+007 0 e 0 54 53 342 8.750 4.621 1 U 2.3e+007 0 e 0 64 58 343 8.754 3.905 1 U 1.13e+007 0 e 0 64 55 344 8.753 1.164 1 U 2.57e+007 0 e 0 64 67 345 8.732 4.075 1 U 5.34e+007 0 e 0 25 23 346 8.728 2.997 1 U 1.2e+007 0 e 0 25 71 347 8.691 4.658 1 U 6.35e+007 0 e 0 94 92 348 8.690 4.074 1 U 5.34e+007 0 e 0 94 93 349 8.671 5.057 1 U -2.87e+006 0 e 0 15 12 350 8.668 4.301 1 U 9.59e+007 0 e 0 15 14 351 8.667 3.798 1 U 1.71e+007 0 e 0 15 13 352 8.660 4.962 1 U 4.45e+006 0 e 0 74 69 353 8.657 2.998 1 U 7.35e+007 0 e 0 74 71 354 8.658 2.484 1 U 4.7e+006 0 e 0 74 38 355 8.659 2.344 1 U 1.64e+007 0 e 0 74 70 356 8.660 1.132 1 U 2.24e+007 0 e 0 74 46 357 8.092 4.960 1 U 1.31e+006 0 e 0 43 69 358 8.090 3.965 1 U 1.77e+008 0 e 0 43 36 359 8.092 2.076 1 U 4.44e+006 0 e 0 43 37 360 7.555 1.384 1 U 6.05e+006 0 e 0 1 50 361 7.551 0.915 1 U 2.93e+006 0 e 0 1 53 362 7.554 0.875 1 U 1.26e+007 0 e 0 1 52 363 7.452 4.804 1 U 4.6e+007 0 e 0 22 16 364 7.453 2.348 1 U 2.61e+007 0 e 0 22 70 365 7.451 2.273 1 U 1.91e+007 0 e 0 22 17 366 7.451 2.168 1 U 1.06e+007 0 e 0 22 18 367 7.288 4.805 1 U 2.12e+006 0 e 0 47 44 368 7.284 2.471 1 U 1.52e+008 0 e 0 47 45 369 7.285 1.135 1 U 2.44e+007 0 e 0 47 46 370 7.431 4.842 1 U 1.06e+007 0 e 0 78 75 371 7.535 4.807 1 U 3.86e+006 0 e 0 79 44 372 8.803 4.633 1 U 7.01e+007 0 e 0 91 86 373 8.730 4.306 1 U 9.59e+007 0 e 0 25 24 374 7.540 1.125 1 U 1.37e+007 0 e 0 1 46 375 7.431 3.497 1 U 7.45e+007 0 e 0 78 77 376 7.433 2.929 1 U 1.09e+008 0 e 0 78 76 377 6.954 2.999 1 U 8.94e+007 0 e 0 72 71 378 6.880 3.000 1 U 4.55e+006 0 e 0 73 71 379 6.953 2.347 1 U 9.75e+007 0 e 0 72 70 380 6.879 2.347 1 U 8.32e+006 0 e 0 72 70 381 7.964 2.640 1 U 1.28e+007 0 e 0 20 21 382 7.431 3.788 1 U 1.79e+006 0 e 0 78 2 383 7.529 3.494 1 U 9.3e+005 0 e 0 79 77 384 7.433 3.307 1 U 5.21e+006 0 e 0 78 3 385 7.526 2.925 1 U 2.33e+006 0 e 0 79 76 386 7.430 2.807 1 U 1.99e+007 0 e 0 78 34 387 7.432 2.698 1 U 5.46e+007 0 e 0 78 32 388 7.432 2.507 1 U 4.06e+007 0 e 0 78 33 389 7.431 1.132 1 U 4.46e+007 0 e 0 78 46 390 6.874 2.181 1 U 1.58e+007 0 e 0 73 42 391 6.951 2.177 1 U 6.87e+006 0 e 0 72 42 392 6.881 2.471 1 U 1.76e+006 0 e 0 73 45 393 6.954 3.967 1 U 7.22e+007 0 e 0 72 36 394 6.882 3.966 1 U 9.48e+006 0 e 0 73 36 395 6.953 4.286 1 U 1.03e+007 0 e 0 72 26 396 6.881 4.286 1 U 7.56e+006 0 e 0 73 26 397 6.954 4.711 1 U 8.03e+006 0 e 0 72 40 398 6.879 4.708 1 U 4.14e+006 0 e 0 73 40 399 6.952 4.796 1 U 5.82e+007 0 e 0 72 65 400 6.880 4.796 1 U 9.04e+006 0 e 0 73 65 401 6.954 4.961 1 U 1.32e+005 0 e 0 72 69 402 7.529 7.425 1 U 1.39e+009 0 e 0 79 78 403 7.849 7.117 1 U 1.83e+008 0 e 0 60 59 404 9.449 6.954 1 U 1.81e+007 0 e 0 30 72 405 9.146 6.952 1 U 5.46e+007 0 e 0 68 72 406 9.374 7.429 1 U 9.67e+006 0 e 0 80 78 407 8.659 7.431 1 U 6.44e+007 0 e 0 74 78 408 8.094 7.283 1 U 2.02e+007 0 e 0 43 47 409 7.451 6.952 1 U 6.42e+007 0 e 0 22 72 410 4.733 1.161 1 U 9.41e+007 0 e 0 66 67 411 4.793 1.159 1 U 1.37e+008 0 e 0 65 67 412 4.281 0.915 1 U 6.76e+007 0 e 0 48 53 413 4.283 1.003 1 U 5.46e+007 0 e 0 26 29 414 3.804 1.130 1 U 7.27e+006 0 e 0 56 46 415 3.306 1.135 1 U 7.63e+007 0 e 0 3 46 416 2.468 1.136 1 U 4.49e+008 0 e 0 45 46 417 2.236 1.016 1 U 1.5e+008 0 e 0 88 29 418 2.063 0.973 1 U 5.64e+007 0 e 0 7 10 419 2.061 1.084 1 U 5.05e+007 0 e 0 7 9 420 1.645 1.084 1 U 9.98e+007 0 e 0 8 9 421 1.696 1.083 1 U 6.96e+007 0 e 0 6 9 422 1.640 0.973 1 U 1.19e+008 0 e 0 8 10 423 1.388 1.045 1 U 2.59e+008 0 e 0 50 51 424 0.919 1.727 1 U 6.39e+007 0 e 0 53 49 425 0.878 1.408 1 U 1.08e+008 0 e 0 52 50 426 1.391 1.729 1 U 4.27e+007 0 e 0 50 49 427 1.686 2.053 1 U 5.22e+008 0 e 0 6 7 428 1.815 3.380 1 U 3.56e+007 0 e 0 97 100 429 2.347 3.001 1 U 4.9e+008 0 e 0 70 71 430 2.467 3.308 1 U 7.49e+007 0 e 0 45 3 431 2.929 3.501 1 U 4.94e+008 0 e 0 76 77 432 3.309 3.793 1 U 4.44e+008 0 e 0 3 2 433 4.305 3.796 1 U 4.21e+008 0 e 0 14 13 434 3.797 4.286 1 U 3.65e+008 0 e 0 13 14 435 2.592 2.051 1 U 5.09e+008 0 e 0 62 63 436 2.054 2.599 1 U 4.54e+008 0 e 0 63 62 437 2.476 2.071 1 U 2.78e+008 0 e 0 38 37 438 2.073 2.480 1 U 2.05e+008 0 e 0 37 38 439 1.725 1.393 1 U 6.79e+007 0 e 0 49 50 440 2.063 1.685 1 U 5.42e+008 0 e 0 7 6 441 2.635 2.165 1 U 1.21e+008 0 e 0 21 18 442 2.635 2.278 1 U 9.65e+007 0 e 0 21 17 443 3.002 2.344 1 U 5.07e+008 0 e 0 71 70 444 3.311 2.470 1 U 9.45e+007 0 e 0 3 45 445 3.499 2.925 1 U 4.88e+008 0 e 0 77 76 446 3.791 3.309 1 U 4.61e+008 0 e 0 2 3 447 4.707 4.111 1 U 3.5e+008 0 e 0 40 39 448 4.560 3.801 1 U 3.28e+007 0 e 0 81 13 449 4.306 4.075 1 U 7.13e+008 0 e 0 24 23 450 5.355 4.700 1 U 1.41e+008 0 e 0 31 40 451 5.352 4.108 1 U 1.02e+008 0 e 0 31 39 452 4.963 3.970 1 U 7.46e+007 0 e 0 69 36 453 4.843 3.794 1 U 3.38e+007 0 e 0 75 2 454 4.308 3.001 1 U 3.67e+007 0 e 0 24 71 455 4.311 2.344 1 U 5.12e+007 0 e 0 24 70 456 9.451 6.882 1 U 5.64e+006 0 e 0 30 73 457 9.146 6.881 1 U 1.49e+007 0 e 0 68 73 458 4.799 2.348 1 U 2.93e+007 0 e 0 16 70 459 4.806 1.116 1 U 6.04e+007 0 e 0 44 46 460 3.906 0.916 1 U 1.22e+007 0 e 0 55 53 461 1.389 0.876 1 U 1.72e+008 0 e 0 50 52 462 3.499 4.858 1 U 1.09e+007 0 e 0 77 75 463 3.305 4.845 1 U 1.35e+007 0 e 0 3 75 464 2.928 4.864 1 U 6.06e+006 0 e 0 76 75 465 2.790 4.641 1 U 9.11e+006 0 e 0 89 86 466 2.737 4.640 1 U 1.17e+007 0 e 0 90 86 467 2.473 4.802 1 U 9.86e+006 0 e 0 45 44 468 2.365 4.643 1 U 3.51e+007 0 e 0 87 86 469 2.178 4.122 1 U 1.18e+007 0 e 0 42 39 470 3.007 4.090 1 U 2.93e+006 0 e 0 71 23 471 2.475 3.966 1 U 9.72e+007 0 e 0 38 36 472 2.173 3.970 1 U 1.25e+007 0 e 0 42 36 473 2.074 3.971 1 U 2.52e+007 0 e 0 37 36 474 4.845 3.309 1 U 8.66e+007 0 e 0 75 3 475 1.035 2.809 1 U 4.95e+006 0 e 0 28 34 476 4.962 2.469 1 U 2.25e+007 0 e 0 69 45 477 1.725 0.891 1 U 4.42e+007 0 e 0 49 52 478 3.907 3.810 1 U 8.97e+008 0 e 0 55 56 479 3.801 3.903 1 U 8.26e+008 0 e 0 56 55 480 5.161 2.061 1 U 4.24e+006 0 e 0 5 7 481 5.163 1.683 1 U 8.27e+006 0 e 0 5 6 482 4.284 1.032 1 U 4.5e+007 0 e 0 26 28 483 5.163 0.974 1 U 4.69e+007 0 e 0 5 10 484 2.797 2.229 1 U 6.01e+007 0 e 0 89 88 485 7.551 8.885 1 U 6.77e+006 0 e 0 1 4 486 8.657 9.451 1 U 8.01e+006 0 e 0 74 30 487 9.450 8.660 1 U 1.59e+007 0 e 0 30 74 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 H 1 whole . 7200 . . . 18948 1 stop_ save_