data_20111 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20111 _Entry.Title ; Conformational Flexibility of SecA IRA1 Loop Region ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-12-10 _Entry.Accession_date 2009-12-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Pasquale Palladino . . . 20111 2 Gabriella Saviano . . . 20111 3 Teodorico Tancredi . . . 20111 4 Raffaele Ragone . . . 20111 5 Ettore Benedetti . . . 20111 6 Filomena Rossi . . . 20111 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' . 20111 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ATPase . 20111 'circular dichroism' . 20111 IRA1 . 20111 'motor protein' . 20111 NMR . 20111 peptide . 20111 'Protein conducting channel' . 20111 SecA . 20111 SecY . 20111 TFE . 20111 Translocase . 20111 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20111 conformer_family_coord_set 1 20111 spectral_peak_list 2 20111 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 120 20111 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 2 . . 2012-06-28 2009-12-10 update BMRB 'coordinate file not annotated' 20111 1 . . 2011-06-02 2009-12-10 original author 'original release' 20111 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20108 'SecA fragment' 20111 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20111 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21337475 _Citation.Full_citation . _Citation.Title 'Structural determinants of protein translocation in bacteria: conformational flexibility of SecA IRA1 loop region.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full 'Journal of peptide science : an official publication of the European Peptide Society' _Citation.Journal_volume 17 _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 263 _Citation.Page_last 269 _Citation.Year 2011 _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 Pasquale Palladino . . . 20111 1 2 Gabriella Saviano . . . 20111 1 3 Teodorico Tancredi . . . 20111 1 4 Ettore Benedetti . . . 20111 1 5 Filomena Rossi . . . 20111 1 6 Raffaele Ragone . . . 20111 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20111 _Assembly.ID 1 _Assembly.Name 'SecA fragment' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'SecA fragment' 1 $SecA_788-804_Y794A A . yes native no no . . . 20111 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB . . . 'solution NMR' . . . 20111 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SecA_788-804_Y794A _Entity.Sf_category entity _Entity.Sf_framecode SecA_788-804_Y794A _Entity.Entry_ID 20111 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SecA[788-804]Y794A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GIHLRGAAQKDPKQEYK _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 20111 1 2 . ILE . 20111 1 3 . HIS . 20111 1 4 . LEU . 20111 1 5 . ARG . 20111 1 6 . GLY . 20111 1 7 . ALA . 20111 1 8 . ALA . 20111 1 9 . GLN . 20111 1 10 . LYS . 20111 1 11 . ASP . 20111 1 12 . PRO . 20111 1 13 . LYS . 20111 1 14 . GLN . 20111 1 15 . GLU . 20111 1 16 . TYR . 20111 1 17 . LYS . 20111 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 20111 1 . ILE 2 2 20111 1 . HIS 3 3 20111 1 . LEU 4 4 20111 1 . ARG 5 5 20111 1 . GLY 6 6 20111 1 . ALA 7 7 20111 1 . ALA 8 8 20111 1 . GLN 9 9 20111 1 . LYS 10 10 20111 1 . ASP 11 11 20111 1 . PRO 12 12 20111 1 . LYS 13 13 20111 1 . GLN 14 14 20111 1 . GLU 15 15 20111 1 . TYR 16 16 20111 1 . LYS 17 17 20111 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 20111 _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 $SecA_788-804_Y794A . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . 'syntethic peptide' . . 20111 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 20111 _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 $SecA_788-804_Y794A . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20111 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20111 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SecA[788-804]Y794A 'natural abundance' . . 1 $SecA_788-804_Y794A . . 1 . . mM . . . . 20111 1 2 TFEd2-OH '[U-100% 2H]' . . . . . . 50 . . '% v/v' . . . . 20111 1 3 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 20111 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 20111 _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 5.1 . pH 20111 1 temperature 300 . K 20111 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20111 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20111 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20111 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 20111 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 20111 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20111 2 'data analysis' 20111 2 'peak picking' 20111 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20111 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20111 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20111 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode DRX-600 _NMR_spectrometer.Entry_ID 20111 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a cryoprobe' _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 20111 _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 DRX-600 Bruker Avance . 600 'equipped with a cryoprobe' . . 20111 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 20111 _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 $DRX-600 . . . . . . . . . . . . . . . . 20111 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX-600 . . . . . . . . . . . . . . . . 20111 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX-600 . . . . . . . . . . . . . . . . 20111 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX-600 . . . . . . . . . . . . . . . . 20111 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 20111 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '4.7 ppm of H2O peak' 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 water protons . . . . ppm 4.7 internal direct 1 . . . . . . . . . 20111 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 20111 _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-15N HSQC' . . . 20111 1 2 '2D 1H-1H TOCSY' . . . 20111 1 4 '2D 1H-1H NOESY' . . . 20111 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 20111 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 H H 1 8.015 0.000 . 1 . . . . 1 G HN . 20111 1 2 . 1 1 1 1 GLY HA2 H 1 3.910 0.000 . 2 . . . . 1 G HA1 . 20111 1 3 . 1 1 1 1 GLY HA3 H 1 3.759 0.000 . 2 . . . . 1 G HA2 . 20111 1 4 . 1 1 2 2 ILE H H 1 7.758 0.000 . 1 . . . . 2 I HN . 20111 1 5 . 1 1 2 2 ILE HA H 1 4.010 0.000 . 1 . . . . 2 I HA . 20111 1 6 . 1 1 2 2 ILE HB H 1 1.744 0.000 . 1 . . . . 2 I HB . 20111 1 7 . 1 1 2 2 ILE HD11 H 1 0.768 0.000 . 1 . . . . 2 I QD1 . 20111 1 8 . 1 1 2 2 ILE HD12 H 1 0.768 0.000 . 1 . . . . 2 I QD1 . 20111 1 9 . 1 1 2 2 ILE HD13 H 1 0.768 0.000 . 1 . . . . 2 I QD1 . 20111 1 10 . 1 1 2 2 ILE HG12 H 1 1.276 0.000 . 2 . . . . 2 I HG12 . 20111 1 11 . 1 1 2 2 ILE HG13 H 1 1.094 0.000 . 2 . . . . 2 I HG13 . 20111 1 12 . 1 1 2 2 ILE HG21 H 1 0.777 0.000 . 1 . . . . 2 I QG2 . 20111 1 13 . 1 1 2 2 ILE HG22 H 1 0.777 0.000 . 1 . . . . 2 I QG2 . 20111 1 14 . 1 1 2 2 ILE HG23 H 1 0.777 0.000 . 1 . . . . 2 I QG2 . 20111 1 15 . 1 1 3 3 HIS H H 1 8.218 0.000 . 1 . . . . 3 H HN . 20111 1 16 . 1 1 3 3 HIS HA H 1 4.615 0.000 . 1 . . . . 3 H HA . 20111 1 17 . 1 1 3 3 HIS HB2 H 1 3.147 0.000 . 2 . . . . 3 H HB2 . 20111 1 18 . 1 1 3 3 HIS HB3 H 1 3.224 0.000 . 2 . . . . 3 H HB3 . 20111 1 19 . 1 1 3 3 HIS HD2 H 1 7.244 0.000 . 1 . . . . 3 H HD2 . 20111 1 20 . 1 1 3 3 HIS HE1 H 1 8.491 0.000 . 1 . . . . 3 H HE1 . 20111 1 21 . 1 1 4 4 LEU H H 1 7.833 0.000 . 1 . . . . 4 L HN . 20111 1 22 . 1 1 4 4 LEU HA H 1 4.296 0.000 . 1 . . . . 4 L HA . 20111 1 23 . 1 1 4 4 LEU HB2 H 1 1.596 0.000 . 2 . . . . 4 L HB2 . 20111 1 24 . 1 1 4 4 LEU HB3 H 1 1.559 0.000 . 2 . . . . 4 L HB3 . 20111 1 25 . 1 1 4 4 LEU HD11 H 1 0.889 0.000 . 2 . . . . 4 L QD1 . 20111 1 26 . 1 1 4 4 LEU HD12 H 1 0.889 0.000 . 2 . . . . 4 L QD1 . 20111 1 27 . 1 1 4 4 LEU HD13 H 1 0.889 0.000 . 2 . . . . 4 L QD1 . 20111 1 28 . 1 1 4 4 LEU HD21 H 1 0.829 0.000 . 2 . . . . 4 L QD2 . 20111 1 29 . 1 1 4 4 LEU HD22 H 1 0.829 0.000 . 2 . . . . 4 L QD2 . 20111 1 30 . 1 1 4 4 LEU HD23 H 1 0.829 0.000 . 2 . . . . 4 L QD2 . 20111 1 31 . 1 1 5 5 ARG H H 1 7.932 0.000 . 1 . . . . 5 R HN . 20111 1 32 . 1 1 5 5 ARG HA H 1 4.218 0.000 . 1 . . . . 5 R HA . 20111 1 33 . 1 1 5 5 ARG HB2 H 1 1.816 0.000 . 2 . . . . 5 R HB2 . 20111 1 34 . 1 1 5 5 ARG HB3 H 1 1.816 0.000 . 2 . . . . 5 R HB3 . 20111 1 35 . 1 1 5 5 ARG HD2 H 1 3.143 0.000 . 2 . . . . 5 R HD2 . 20111 1 36 . 1 1 5 5 ARG HD3 H 1 3.143 0.000 . 2 . . . . 5 R HD3 . 20111 1 37 . 1 1 5 5 ARG HE H 1 7.117 0.000 . 1 . . . . 5 R HE . 20111 1 38 . 1 1 5 5 ARG HG2 H 1 1.624 0.000 . 2 . . . . 5 R HG2 . 20111 1 39 . 1 1 5 5 ARG HG3 H 1 1.624 0.000 . 2 . . . . 5 R HG3 . 20111 1 40 . 1 1 6 6 GLY H H 1 8.152 0.000 . 1 . . . . 6 G HN . 20111 1 41 . 1 1 6 6 GLY HA2 H 1 3.889 0.000 . 2 . . . . 6 G HA1 . 20111 1 42 . 1 1 6 6 GLY HA3 H 1 3.889 0.000 . 2 . . . . 6 G HA2 . 20111 1 43 . 1 1 7 7 ALA H H 1 7.864 0.000 . 1 . . . . 7 A HN . 20111 1 44 . 1 1 7 7 ALA HA H 1 4.237 0.000 . 1 . . . . 7 A HA . 20111 1 45 . 1 1 7 7 ALA HB1 H 1 1.374 0.000 . 1 . . . . 7 A QB . 20111 1 46 . 1 1 7 7 ALA HB2 H 1 1.374 0.000 . 1 . . . . 7 A QB . 20111 1 47 . 1 1 7 7 ALA HB3 H 1 1.374 0.000 . 1 . . . . 7 A QB . 20111 1 48 . 1 1 8 8 ALA H H 1 7.977 0.000 . 1 . . . . 8 A HN . 20111 1 49 . 1 1 8 8 ALA HA H 1 4.237 0.000 . 1 . . . . 8 A HA . 20111 1 50 . 1 1 8 8 ALA HB1 H 1 1.372 0.000 . 1 . . . . 8 A QB . 20111 1 51 . 1 1 8 8 ALA HB2 H 1 1.372 0.000 . 1 . . . . 8 A QB . 20111 1 52 . 1 1 8 8 ALA HB3 H 1 1.372 0.000 . 1 . . . . 8 A QB . 20111 1 53 . 1 1 9 9 GLN H H 1 7.919 0.000 . 1 . . . . 9 Q HN . 20111 1 54 . 1 1 9 9 GLN HA H 1 4.260 0.000 . 1 . . . . 9 Q HA . 20111 1 55 . 1 1 9 9 GLN HB2 H 1 1.964 0.000 . 2 . . . . 9 Q HB2 . 20111 1 56 . 1 1 9 9 GLN HB3 H 1 2.084 0.000 . 2 . . . . 9 Q HB3 . 20111 1 57 . 1 1 9 9 GLN HE21 H 1 7.384 0.000 . 2 . . . . 9 Q HE21 . 20111 1 58 . 1 1 9 9 GLN HE22 H 1 6.612 0.000 . 2 . . . . 9 Q HE22 . 20111 1 59 . 1 1 9 9 GLN HG2 H 1 2.319 0.000 . 2 . . . . 9 Q HG2 . 20111 1 60 . 1 1 9 9 GLN HG3 H 1 2.319 0.000 . 2 . . . . 9 Q HG3 . 20111 1 61 . 1 1 10 10 LYS H H 1 7.973 0.000 . 1 . . . . 10 K HN . 20111 1 62 . 1 1 10 10 LYS HA H 1 4.274 0.000 . 1 . . . . 10 K HA . 20111 1 63 . 1 1 10 10 LYS HB2 H 1 1.745 0.000 . 2 . . . . 10 K HB2 . 20111 1 64 . 1 1 10 10 LYS HB3 H 1 1.678 0.000 . 2 . . . . 10 K HB3 . 20111 1 65 . 1 1 10 10 LYS HE2 H 1 2.944 0.000 . 2 . . . . 10 K HD2 . 20111 1 66 . 1 1 10 10 LYS HE3 H 1 2.944 0.000 . 2 . . . . 10 K HD3 . 20111 1 67 . 1 1 10 10 LYS HG2 H 1 1.369 0.000 . 2 . . . . 10 K HG2 . 20111 1 68 . 1 1 10 10 LYS HG3 H 1 1.369 0.000 . 2 . . . . 10 K HG3 . 20111 1 69 . 1 1 11 11 ASP H H 1 8.125 0.000 . 1 . . . . 11 D HN . 20111 1 70 . 1 1 11 11 ASP HA H 1 4.912 0.000 . 1 . . . . 11 D HA . 20111 1 71 . 1 1 11 11 ASP HB2 H 1 2.659 0.000 . 2 . . . . 11 D HB2 . 20111 1 72 . 1 1 11 11 ASP HB3 H 1 2.859 0.000 . 2 . . . . 11 D HB3 . 20111 1 73 . 1 1 12 12 PRO HA H 1 4.353 0.000 . 1 . . . . 12 P HA . 20111 1 74 . 1 1 12 12 PRO HB2 H 1 2.299 0.000 . 2 . . . . 12 P HB2 . 20111 1 75 . 1 1 12 12 PRO HB3 H 1 2.299 0.000 . 2 . . . . 12 P HB3 . 20111 1 76 . 1 1 12 12 PRO HD2 H 1 3.872 0.000 . 2 . . . . 12 P HD2 . 20111 1 77 . 1 1 12 12 PRO HD3 H 1 3.872 0.000 . 2 . . . . 12 P HD3 . 20111 1 78 . 1 1 12 12 PRO HG2 H 1 1.993 0.000 . 2 . . . . 12 P HG2 . 20111 1 79 . 1 1 12 12 PRO HG3 H 1 1.993 0.000 . 2 . . . . 12 P HG3 . 20111 1 80 . 1 1 13 13 LYS H H 1 8.097 0.000 . 1 . . . . 13 K HN . 20111 1 81 . 1 1 13 13 LYS HA H 1 4.156 0.000 . 1 . . . . 13 K HA . 20111 1 82 . 1 1 13 13 LYS HB2 H 1 1.686 0.000 . 2 . . . . 13 K HB2 . 20111 1 83 . 1 1 13 13 LYS HB3 H 1 1.814 0.000 . 2 . . . . 13 K HB3 . 20111 1 84 . 1 1 13 13 LYS HG2 H 1 1.423 0.000 . 2 . . . . 13 K HG2 . 20111 1 85 . 1 1 13 13 LYS HG3 H 1 1.423 0.000 . 2 . . . . 13 K HG3 . 20111 1 86 . 1 1 14 14 GLN H H 1 7.859 0.000 . 1 . . . . 14 Q HN . 20111 1 87 . 1 1 14 14 GLN HA H 1 4.200 0.000 . 1 . . . . 14 Q HA . 20111 1 88 . 1 1 14 14 GLN HB2 H 1 1.990 0.000 . 2 . . . . 14 Q HB2 . 20111 1 89 . 1 1 14 14 GLN HB3 H 1 2.089 0.000 . 2 . . . . 14 Q HB3 . 20111 1 90 . 1 1 14 14 GLN HE21 H 1 7.472 0.000 . 2 . . . . 14 Q HE21 . 20111 1 91 . 1 1 14 14 GLN HE22 H 1 6.642 0.000 . 2 . . . . 14 Q HE22 . 20111 1 92 . 1 1 14 14 GLN HG2 H 1 2.297 0.000 . 2 . . . . 14 Q HG2 . 20111 1 93 . 1 1 14 14 GLN HG3 H 1 2.297 0.000 . 2 . . . . 14 Q HG3 . 20111 1 94 . 1 1 15 15 GLU H H 1 7.943 0.000 . 1 . . . . 15 E HN . 20111 1 95 . 1 1 15 15 GLU HA H 1 4.219 0.000 . 1 . . . . 15 E HA . 20111 1 96 . 1 1 15 15 GLU HB2 H 1 1.917 0.000 . 2 . . . . 15 E HB2 . 20111 1 97 . 1 1 15 15 GLU HB3 H 1 1.917 0.000 . 2 . . . . 15 E HB3 . 20111 1 98 . 1 1 15 15 GLU HG2 H 1 2.269 0.000 . 2 . . . . 15 E HG2 . 20111 1 99 . 1 1 15 15 GLU HG3 H 1 2.269 0.000 . 2 . . . . 15 E HG3 . 20111 1 100 . 1 1 16 16 TYR H H 1 7.899 0.000 . 1 . . . . 16 Y HN . 20111 1 101 . 1 1 16 16 TYR HA H 1 4.488 0.000 . 1 . . . . 16 Y HA . 20111 1 102 . 1 1 16 16 TYR HB2 H 1 2.950 0.000 . 2 . . . . 16 Y HB2 . 20111 1 103 . 1 1 16 16 TYR HB3 H 1 3.005 0.000 . 2 . . . . 16 Y HB3 . 20111 1 104 . 1 1 16 16 TYR HD1 H 1 7.081 0.000 . 3 . . . . 16 Y HD1 . 20111 1 105 . 1 1 16 16 TYR HD2 H 1 7.081 0.000 . 3 . . . . 16 Y HD2 . 20111 1 106 . 1 1 16 16 TYR HE1 H 1 6.788 0.000 . 3 . . . . 16 Y HE1 . 20111 1 107 . 1 1 16 16 TYR HE2 H 1 6.788 0.000 . 3 . . . . 16 Y HE2 . 20111 1 108 . 1 1 17 17 LYS H H 1 7.801 0.000 . 1 . . . . 17 K HN . 20111 1 109 . 1 1 17 17 LYS HA H 1 4.200 0.000 . 1 . . . . 17 K HA . 20111 1 110 . 1 1 17 17 LYS HB2 H 1 1.789 0.000 . 2 . . . . 17 K HB2 . 20111 1 111 . 1 1 17 17 LYS HB3 H 1 1.789 0.000 . 2 . . . . 17 K HB3 . 20111 1 112 . 1 1 17 17 LYS HD2 H 1 1.635 0.000 . 2 . . . . 17 K HD2 . 20111 1 113 . 1 1 17 17 LYS HD3 H 1 1.635 0.000 . 2 . . . . 17 K HD3 . 20111 1 114 . 1 1 17 17 LYS HE2 H 1 2.933 0.000 . 2 . . . . 17 K HE2 . 20111 1 115 . 1 1 17 17 LYS HE3 H 1 2.933 0.000 . 2 . . . . 17 K HE3 . 20111 1 116 . 1 1 17 17 LYS HG2 H 1 1.325 0.000 . 2 . . . . 17 K HG2 . 20111 1 117 . 1 1 17 17 LYS HG3 H 1 1.325 0.000 . 2 . . . . 17 K HG3 . 20111 1 118 . 1 1 17 17 LYS HZ1 H 1 7.525 0.000 . 1 . . . . 17 K QZ . 20111 1 119 . 1 1 17 17 LYS HZ2 H 1 7.525 0.000 . 1 . . . . 17 K QZ . 20111 1 120 . 1 1 17 17 LYS HZ3 H 1 7.525 0.000 . 1 . . . . 17 K QZ . 20111 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 20111 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _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 8.219 1.282 0 N 5.889e+06 0.00e+00 a 0 11 8 2 8.216 4.014 0 N 7.212e+07 0.00e+00 a 0 11 5 3 8.216 3.146 0 N 6.596e+07 0.00e+00 a 0 11 14 4 8.216 1.742 0 N 1.361e+07 0.00e+00 a 0 11 6 5 8.216 0.768 0 N 2.221e+07 0.00e+00 a 0 11 9 6 8.209 1.104 0 N 8.833e+05 0.00e+00 a 0 11 7 7 8.153 3.889 0 N 1.514e+08 0.00e+00 a 0 32 34 8 8.151 1.818 0 N 6.005e+07 0.00e+00 a 0 32 25 9 8.149 1.621 0 N 3.242e+07 0.00e+00 a 0 32 27 10 8.123 4.273 0 N 1.732e+08 0.00e+00 a 0 57 50 11 8.121 2.859 0 N 9.192e+07 0.00e+00 a 0 57 59 12 8.122 2.661 0 N 7.840e+07 0.00e+00 a 0 57 60 13 8.119 4.912 0 N 4.528e+06 0.00e+00 a 0 57 58 14 8.105 2.302 0 N 2.872e+07 0.00e+00 a 0 68 62 15 8.102 3.856 0 N 9.513e+06 0.00e+00 a 0 68 66 16 8.101 1.982 0 N 6.575e+07 0.00e+00 a 0 68 64 17 8.099 1.808 0 N 9.370e+07 0.00e+00 a 0 68 70 18 8.099 1.431 0 N 1.007e+08 0.00e+00 a 0 68 73 19 8.020 1.590 0 N 1.361e+06 0.00e+00 a 0 1 20 20 8.016 3.757 0 N 1.940e+07 0.00e+00 a 0 1 2 21 8.016 2.009 0 N 2.079e+07 0.00e+00 a 0 -1 -1 22 8.009 3.905 0 N 6.090e+06 0.00e+00 a 0 1 3 23 7.976 1.366 0 N 2.307e+08 0.00e+00 a 0 38 40 24 7.972 4.246 0 N 2.738e+08 0.00e+00 a 0 38 39 25 7.973 1.753 0 N 8.605e+07 0.00e+00 a 0 49 52 26 7.932 1.775 0 N 1.285e+08 0.00e+00 a 0 -1 -1 27 7.930 1.603 0 N 1.187e+08 0.00e+00 a 0 23 28 28 7.930 3.145 0 N 6.168e+06 0.00e+00 a 0 23 30 29 7.927 2.311 0 N 5.530e+07 0.00e+00 a 0 41 46 30 7.926 1.955 0 N 2.065e+08 0.00e+00 a 0 41 44 31 7.927 0.848 0 N 6.494e+06 0.00e+00 a 0 23 22 32 7.924 4.228 0 N 1.572e+08 0.00e+00 a 0 82 83 33 7.923 2.079 0 N 7.438e+07 0.00e+00 a 0 41 43 34 7.917 1.363 0 N 4.683e+07 0.00e+00 a 0 41 40 35 7.901 2.930 0 N 3.896e+07 0.00e+00 a 0 88 91 36 7.897 4.484 0 N 4.784e+06 0.00e+00 a 0 88 89 37 7.863 3.889 0 N 8.409e+07 0.00e+00 a 0 35 34 38 7.863 1.373 0 N 1.417e+08 0.00e+00 a 0 35 37 39 7.859 4.182 0 N 1.323e+08 0.00e+00 a 0 74 75 40 7.861 2.857 0 N 8.216e+06 0.00e+00 a 0 74 59 41 7.861 2.669 0 N 1.506e+06 0.00e+00 a 0 74 60 42 7.859 2.090 0 N 5.062e+07 0.00e+00 a 0 74 76 43 7.859 1.812 0 N 3.974e+07 0.00e+00 a 0 74 70 44 7.859 2.298 0 N 4.794e+07 0.00e+00 a 0 74 79 45 7.859 1.989 0 N 9.588e+07 0.00e+00 a 0 74 77 46 7.836 4.296 0 N 3.894e+07 0.00e+00 a 0 17 18 47 7.832 3.231 0 N 1.111e+07 0.00e+00 a 0 17 13 48 7.832 3.153 0 N 1.432e+07 0.00e+00 a 0 17 14 49 7.832 1.595 0 N 1.785e+08 0.00e+00 a 0 17 20 50 7.833 0.838 0 N 9.992e+06 0.00e+00 a 0 17 22 51 7.802 2.963 0 N 1.242e+07 0.00e+00 a 0 96 105 52 7.801 4.478 0 N 1.626e+07 0.00e+00 a 0 96 89 53 7.800 4.198 0 N 1.362e+07 0.00e+00 a 0 96 97 54 7.800 1.789 0 N 1.464e+07 0.00e+00 a 0 96 99 55 17.000 0.000 0 N 0.000e+00 0.00e+00 - 0 96 -1 56 7.758 4.011 0 N 2.914e+07 0.00e+00 a 0 4 5 57 7.758 3.894 0 N 5.659e+07 0.00e+00 a 0 4 3 58 7.758 3.758 0 N 3.132e+07 0.00e+00 a 0 4 2 59 7.758 1.743 0 N 6.027e+07 0.00e+00 a 0 4 6 60 7.759 1.277 0 N 1.221e+07 0.00e+00 a 0 4 8 61 7.758 1.093 0 N 2.799e+07 0.00e+00 a 0 4 7 62 7.758 0.766 0 N 3.267e+07 0.00e+00 a 0 4 9 63 7.471 2.299 0 N 1.006e+07 0.00e+00 a 0 80 62 64 7.383 2.331 0 N 6.148e+06 0.00e+00 a 0 47 45 65 7.243 3.138 0 N 2.228e+07 0.00e+00 a 0 15 14 66 7.240 0.762 0 N 1.924e+06 0.00e+00 a 0 15 9 67 7.116 1.834 0 N 4.728e+06 0.00e+00 a 0 31 25 68 7.117 3.141 0 N 2.900e+07 0.00e+00 a 0 31 30 69 7.117 1.625 0 N 1.159e+07 0.00e+00 a 0 31 28 70 7.087 4.185 0 N 5.551e+06 0.00e+00 a 0 92 75 71 7.089 1.337 0 N 2.117e+06 0.00e+00 a 0 92 101 72 7.084 2.310 0 N 3.099e+06 0.00e+00 a 0 92 78 73 7.082 1.944 0 N 4.870e+06 0.00e+00 a 0 92 84 74 7.081 4.485 0 N 7.258e+06 0.00e+00 a 0 92 89 75 7.079 2.926 0 N 1.043e+08 0.00e+00 a 0 95 91 76 7.062 0.840 0 N 1.225e+06 0.00e+00 a 0 -1 -1 77 6.845 4.194 0 N 6.835e+06 0.00e+00 a 0 -1 -1 78 6.791 2.337 0 N 2.584e+06 0.00e+00 a 0 -1 -1 79 6.780 4.181 0 N 4.513e+06 0.00e+00 a 0 93 75 80 6.779 3.001 0 N 7.538e+06 0.00e+00 a 0 94 90 81 6.779 2.936 0 N 3.657e+06 0.00e+00 a 0 94 91 82 6.778 2.266 0 N 8.003e+05 0.00e+00 a 0 93 87 83 6.773 2.662 0 N 1.393e+06 0.00e+00 a 0 93 60 84 6.761 4.093 0 N 2.863e+06 0.00e+00 a 0 -1 -1 85 6.760 3.746 0 N 2.561e+06 0.00e+00 a 0 93 2 86 6.643 2.299 0 N 7.606e+06 0.00e+00 a 0 81 78 87 8.219 7.245 0 N 4.007e+06 0.00e+00 a 0 11 15 88 8.216 7.827 0 N 6.593e+07 0.00e+00 a 0 11 17 89 8.153 7.871 0 N 7.768e+07 0.00e+00 a 0 32 35 90 8.152 7.926 0 N 7.547e+07 0.00e+00 a 0 32 23 91 8.098 7.855 0 N 9.303e+07 0.00e+00 a 0 68 74 92 8.016 7.743 0 N 1.179e+06 0.00e+00 a 0 1 4 93 7.900 7.073 0 N 2.568e+07 0.00e+00 a 0 88 92 94 7.858 8.123 0 N 5.156e+07 0.00e+00 a 0 74 68 95 7.834 8.211 0 N 3.291e+07 0.00e+00 a 0 17 11 96 7.801 7.103 0 N 5.335e+06 0.00e+00 a 0 96 92 97 7.801 6.847 0 N 1.098e+07 0.00e+00 a 0 -1 -1 98 7.799 6.774 0 N 3.282e+06 0.00e+00 a 0 96 93 99 7.757 8.209 0 N 8.457e+06 0.00e+00 a 0 4 11 100 7.471 6.644 0 N 6.431e+08 0.00e+00 a 0 80 81 101 7.411 7.121 0 N 8.050e+06 0.00e+00 a 0 47 31 102 7.383 6.609 0 N 6.614e+08 0.00e+00 a 0 47 48 103 7.243 8.233 0 N 2.305e+06 0.00e+00 a 0 15 11 104 7.084 7.915 0 N 1.266e+07 0.00e+00 a 0 92 82 105 7.078 6.780 0 N 2.038e+08 0.00e+00 a 0 92 93 106 6.844 7.796 0 N 8.095e+06 0.00e+00 a 0 -1 -1 107 6.852 6.766 0 N 6.447e+08 0.00e+00 a 0 -1 -1 108 6.779 7.076 0 N 1.659e+08 0.00e+00 a 0 93 92 109 6.777 6.847 0 N 1.983e+09 0.00e+00 a 0 -1 -1 110 6.768 7.797 0 N 1.584e+06 0.00e+00 a 0 93 96 111 6.644 7.469 0 N 9.612e+08 0.00e+00 a 0 81 80 112 6.610 7.383 0 N 1.004e+09 0.00e+00 a 0 48 47 113 4.917 3.872 0 N 9.089e+07 0.00e+00 a 0 58 66 114 4.914 2.857 0 N 3.692e+07 0.00e+00 a 0 58 59 115 4.914 2.663 0 N 4.423e+07 0.00e+00 a 0 58 60 116 4.916 1.994 0 N 1.340e+07 0.00e+00 a 0 58 64 117 4.480 3.009 0 N 3.084e+07 0.00e+00 a 0 89 90 118 4.349 2.295 0 N 8.224e+07 0.00e+00 a 0 61 63 119 4.349 1.972 0 N 8.124e+07 0.00e+00 a 0 61 65 120 4.296 0.830 0 N 4.681e+07 0.00e+00 a 0 18 22 121 4.294 1.582 0 N 1.190e+08 0.00e+00 a 0 18 20 122 4.277 1.751 0 N 1.042e+08 0.00e+00 a 0 50 52 123 4.248 2.323 0 N 6.140e+07 0.00e+00 a 0 42 46 124 4.250 2.075 0 N 8.854e+07 0.00e+00 a 0 42 43 125 4.234 1.367 0 N 3.084e+08 0.00e+00 a 0 39 40 126 4.223 2.958 0 N 1.172e+07 0.00e+00 a 0 97 105 127 4.216 3.127 0 N 1.116e+07 0.00e+00 a 0 24 30 128 4.217 1.967 0 N 1.591e+08 0.00e+00 a 0 75 77 129 4.216 1.867 0 N 1.286e+08 0.00e+00 a 0 -1 -1 130 4.208 2.288 0 N 8.870e+07 0.00e+00 a 0 75 79 131 4.211 1.633 0 N 7.220e+07 0.00e+00 a 0 97 103 132 4.208 2.094 0 N 9.116e+07 0.00e+00 a 0 75 76 133 4.156 2.967 0 N 6.921e+06 0.00e+00 a 0 69 91 134 4.154 1.810 0 N 1.353e+08 0.00e+00 a 0 69 70 135 4.154 1.681 0 N 4.753e+06 0.00e+00 a 0 69 71 136 4.154 1.421 0 N 5.522e+07 0.00e+00 a 0 69 73 137 4.153 1.997 0 N 3.171e+06 0.00e+00 a 0 69 64 138 4.016 3.152 0 N 2.992e+06 0.00e+00 a 0 5 30 139 4.013 1.745 0 N 6.216e+07 0.00e+00 a 0 5 6 140 4.013 1.273 0 N 7.200e+06 0.00e+00 a 0 5 8 141 4.012 1.084 0 N 6.086e+06 0.00e+00 a 0 5 7 142 4.013 0.768 0 N 3.784e+07 0.00e+00 a 0 5 10 143 3.137 1.845 0 N 2.886e+07 0.00e+00 a 0 29 25 144 3.137 1.786 0 N 3.538e+07 0.00e+00 a 0 29 25 145 3.137 1.622 0 N 1.032e+08 0.00e+00 a 0 29 27 146 3.038 1.164 0 N 3.195e+06 0.00e+00 a 0 -1 -1 147 2.961 1.789 0 N 4.445e+07 0.00e+00 a 0 104 98 148 2.956 1.679 0 N 4.413e+07 0.00e+00 a 0 55 51 149 2.956 1.430 0 N 1.920e+07 0.00e+00 a 0 55 73 150 2.930 1.348 0 N 7.260e+06 0.00e+00 a 0 55 53 151 2.912 1.591 0 N 1.005e+07 0.00e+00 a 0 -1 -1 152 2.855 1.993 0 N 1.841e+07 0.00e+00 a 0 -1 -1 153 2.855 2.301 0 N 9.426e+06 0.00e+00 a 0 -1 -1 154 2.856 2.661 0 N 4.918e+08 0.00e+00 a 0 59 60 155 2.665 2.858 0 N 4.681e+08 0.00e+00 a 0 60 59 156 2.319 2.075 0 N 1.836e+08 0.00e+00 a 0 45 43 157 2.297 1.966 0 N 7.886e+08 0.00e+00 a 0 46 44 158 2.092 2.313 0 N 1.252e+08 0.00e+00 a 0 43 45 159 1.964 2.298 0 N 6.202e+08 0.00e+00 a 0 44 46 160 1.806 1.433 0 N 1.822e+08 0.00e+00 a 0 70 72 161 1.742 0.771 0 N 7.265e+07 0.00e+00 a 0 6 10 162 1.740 1.094 0 N 2.083e+07 0.00e+00 a 0 6 7 163 1.679 1.420 0 N 6.190e+07 0.00e+00 a 0 71 73 164 1.611 1.349 0 N 1.036e+07 0.00e+00 a 0 102 100 165 1.550 0.858 0 N 1.107e+08 0.00e+00 a 0 19 22 166 1.423 1.799 0 N 2.182e+08 0.00e+00 a 0 72 70 167 1.414 1.679 0 N 1.043e+08 0.00e+00 a 0 73 71 168 1.274 1.092 0 N 6.872e+07 0.00e+00 a 0 8 7 169 1.272 0.780 0 N 2.332e+07 0.00e+00 a 0 8 9 170 1.100 1.745 0 N 1.524e+07 0.00e+00 a 0 7 6 171 1.099 1.287 0 N 3.129e+07 0.00e+00 a 0 7 8 172 0.891 1.575 0 N 8.350e+07 0.00e+00 a 0 21 19 173 0.830 1.578 0 N 6.783e+07 0.00e+00 a 0 22 19 174 0.834 2.016 0 N 5.466e+06 0.00e+00 a 0 -1 -1 175 0.794 1.293 0 N 2.282e+07 0.00e+00 a 0 9 8 176 0.771 1.740 0 N 7.183e+07 0.00e+00 a 0 10 6 177 2.085 2.861 0 N 3.576e+06 0.00e+00 a 0 -1 -1 178 1.845 3.137 0 N 2.202e+07 0.00e+00 a 0 26 30 179 1.811 2.964 0 N 2.948e+07 0.00e+00 a 0 -1 -1 180 1.761 3.137 0 N 2.867e+07 0.00e+00 a 0 -1 -1 181 1.679 2.957 0 N 7.421e+07 0.00e+00 a 0 51 55 182 1.645 3.136 0 N 6.866e+07 0.00e+00 a 0 28 30 183 1.607 2.883 0 N 5.367e+06 0.00e+00 a 0 -1 -1 184 1.603 3.139 0 N 4.870e+07 0.00e+00 a 0 28 30 185 1.417 2.948 0 N 2.200e+07 0.00e+00 a 0 -1 -1 186 1.355 2.892 0 N 1.012e+07 0.00e+00 a 0 -1 -1 187 1.354 3.122 0 N 4.899e+06 0.00e+00 a 0 -1 -1 188 1.353 2.951 0 N 9.017e+06 0.00e+00 a 0 53 55 189 1.342 3.276 0 N 6.636e+06 0.00e+00 a 0 -1 -1 190 1.235 3.318 0 N 5.759e+06 0.00e+00 a 0 -1 -1 191 1.202 3.408 0 N 7.162e+06 0.00e+00 a 0 -1 -1 192 2.298 4.214 0 N 7.137e+07 0.00e+00 a 0 79 75 193 2.297 4.346 0 N 5.162e+07 0.00e+00 a 0 63 61 194 2.088 4.221 0 N 7.774e+07 0.00e+00 a 0 76 75 195 1.994 4.356 0 N 2.088e+07 0.00e+00 a 0 65 61 196 1.971 4.221 0 N 1.226e+08 0.00e+00 a 0 77 75 197 1.811 4.160 0 N 1.044e+08 0.00e+00 a 0 70 69 198 1.769 4.238 0 N 2.940e+07 0.00e+00 a 0 52 39 199 1.746 4.014 0 N 4.072e+07 0.00e+00 a 0 6 5 200 1.695 4.271 0 N 3.595e+07 0.00e+00 a 0 51 50 201 1.654 4.209 0 N 2.922e+07 0.00e+00 a 0 103 97 202 1.606 4.275 0 N 6.569e+07 0.00e+00 a 0 20 18 203 1.415 4.153 0 N 7.029e+07 0.00e+00 a 0 73 69 204 1.380 3.970 0 N 7.791e+06 0.00e+00 a 0 -1 -1 205 1.366 4.232 0 N 1.899e+08 0.00e+00 a 0 40 39 206 0.901 4.166 0 N 1.252e+06 0.00e+00 a 0 -1 -1 207 0.890 4.398 0 N 3.864e+06 0.00e+00 a 0 -1 -1 208 0.843 4.105 0 N 2.126e+06 0.00e+00 a 0 -1 -1 209 0.832 4.288 0 N 2.004e+07 0.00e+00 a 0 22 18 210 0.771 4.017 0 N 1.894e+07 0.00e+00 a 0 10 5 211 2.859 4.912 0 N 6.006e+06 0.00e+00 a 0 59 58 212 2.663 4.913 0 N 1.477e+07 0.00e+00 a 0 60 58 213 4.916 8.116 0 N 1.996e+07 0.00e+00 a 0 58 57 214 4.612 7.825 0 N 1.135e+07 0.00e+00 a 0 12 17 215 4.483 7.891 0 N 5.544e+07 0.00e+00 a 0 89 88 216 4.481 7.803 0 N 5.860e+07 0.00e+00 a 0 89 96 217 4.481 7.081 0 N 2.170e+07 0.00e+00 a 0 89 92 218 4.351 8.095 0 N 4.602e+07 0.00e+00 a 0 61 68 219 4.277 8.122 0 N 2.667e+08 0.00e+00 a 0 50 57 220 4.230 7.939 0 N 8.538e+08 0.00e+00 a 0 83 82 221 4.215 8.153 0 N 3.427e+07 0.00e+00 a 0 24 32 222 4.217 7.075 0 N 4.506e+06 0.00e+00 a 0 -1 -1 223 4.200 6.831 0 N 2.334e+07 0.00e+00 a 0 -1 -1 224 4.154 8.094 0 N 5.940e+07 0.00e+00 a 0 69 68 225 4.155 7.855 0 N 6.759e+07 0.00e+00 a 0 69 74 226 4.013 8.215 0 N 8.943e+07 0.00e+00 a 0 5 11 227 4.013 7.758 0 N 4.181e+07 0.00e+00 a 0 5 4 228 4.009 7.939 0 N 2.711e+06 0.00e+00 a 0 5 23 229 3.933 7.513 0 N 7.007e+06 0.00e+00 a 0 3 106 230 3.918 8.004 0 N 4.034e+06 0.00e+00 a 0 3 1 231 3.906 7.250 0 N 1.263e+07 0.00e+00 a 0 3 15 232 3.886 7.865 0 N 1.465e+08 0.00e+00 a 0 34 35 233 3.885 7.374 0 N 2.254e+07 0.00e+00 a 0 33 47 234 3.886 7.320 0 N 2.319e+07 0.00e+00 a 0 -1 -1 235 3.882 8.139 0 N 2.012e+08 0.00e+00 a 0 67 57 236 3.881 7.827 0 N 8.133e+07 0.00e+00 a 0 3 17 237 3.875 7.133 0 N 3.826e+07 0.00e+00 a 0 34 31 238 3.873 6.798 0 N 1.611e+07 0.00e+00 a 0 66 93 239 3.872 6.721 0 N 3.392e+07 0.00e+00 a 0 -1 -1 240 3.840 7.699 0 N 1.867e+07 0.00e+00 a 0 -1 -1 241 3.843 7.027 0 N 9.850e+07 0.00e+00 a 0 -1 -1 242 3.841 6.857 0 N 1.986e+07 0.00e+00 a 0 -1 -1 243 3.832 7.939 0 N 2.199e+06 0.00e+00 a 0 -1 -1 244 3.766 8.014 0 N 3.538e+07 0.00e+00 a 0 2 1 245 3.763 7.758 0 N 1.979e+07 0.00e+00 a 0 2 4 246 3.329 6.773 0 N 3.781e+06 0.00e+00 a 0 -1 -1 247 3.286 6.974 0 N 5.724e+06 0.00e+00 a 0 -1 -1 248 3.273 7.605 0 N 2.675e+06 0.00e+00 a 0 -1 -1 249 3.236 8.214 0 N 2.179e+07 0.00e+00 a 0 13 11 250 3.237 7.834 0 N 1.013e+07 0.00e+00 a 0 13 17 251 3.231 7.246 0 N 2.454e+06 0.00e+00 a 0 13 15 252 3.149 7.836 0 N 1.034e+07 0.00e+00 a 0 14 17 253 3.146 8.213 0 N 4.899e+07 0.00e+00 a 0 14 11 254 3.147 7.232 0 N 6.675e+06 0.00e+00 a 0 14 15 255 3.140 7.119 0 N 2.555e+07 0.00e+00 a 0 30 31 256 3.082 8.066 0 N 2.421e+06 0.00e+00 a 0 -1 -1 257 3.019 6.779 0 N 3.442e+06 0.00e+00 a 0 90 94 258 3.017 7.899 0 N 5.031e+07 0.00e+00 a 0 90 88 259 3.017 7.080 0 N 5.870e+07 0.00e+00 a 0 90 95 260 2.970 7.387 0 N 3.345e+05 0.00e+00 a 0 56 47 261 2.937 7.900 0 N 7.264e+07 0.00e+00 a 0 91 88 262 2.937 7.081 0 N 4.600e+07 0.00e+00 a 0 105 92 263 2.860 7.856 0 N 1.224e+07 0.00e+00 a 0 59 74 264 2.858 8.118 0 N 8.307e+07 0.00e+00 a 0 59 57 265 2.664 8.119 0 N 7.523e+07 0.00e+00 a 0 60 57 266 2.332 7.369 0 N 1.508e+07 0.00e+00 a 0 45 47 267 2.318 7.916 0 N 1.177e+08 0.00e+00 a 0 46 41 268 2.302 8.112 0 N 1.935e+07 0.00e+00 a 0 62 68 269 2.301 7.472 0 N 1.078e+07 0.00e+00 a 0 62 80 270 2.084 7.919 0 N 1.002e+08 0.00e+00 a 0 43 41 271 2.026 7.634 0 N 6.862e+06 0.00e+00 a 0 -1 -1 272 2.011 8.023 0 N 6.770e+07 0.00e+00 a 0 -1 -1 273 1.972 8.110 0 N 3.546e+07 0.00e+00 a 0 65 68 274 1.966 7.916 0 N 1.509e+08 0.00e+00 a 0 44 41 275 1.885 7.931 0 N 8.795e+07 0.00e+00 a 0 -1 -1 276 1.810 8.097 0 N 1.137e+08 0.00e+00 a 0 70 68 277 1.810 7.858 0 N 5.391e+07 0.00e+00 a 0 25 35 278 1.764 7.941 0 N 9.924e+07 0.00e+00 a 0 -1 -1 279 1.744 7.755 0 N 7.437e+07 0.00e+00 a 0 6 4 280 1.697 7.968 0 N 8.284e+07 0.00e+00 a 0 51 49 281 1.692 8.113 0 N 8.936e+06 0.00e+00 a 0 71 68 282 1.611 7.825 0 N 1.066e+08 0.00e+00 a 0 103 96 283 1.555 7.829 0 N 5.058e+07 0.00e+00 a 0 19 17 284 1.438 8.097 0 N 4.691e+07 0.00e+00 a 0 73 68 285 1.600 7.936 0 N 6.659e+07 0.00e+00 a 0 28 23 286 1.389 7.366 0 N 1.057e+06 0.00e+00 a 0 37 47 287 1.382 7.063 0 N 7.551e+06 0.00e+00 a 0 -1 -1 288 1.370 7.875 0 N 1.349e+08 0.00e+00 a 0 37 35 289 1.365 7.967 0 N 3.173e+08 0.00e+00 a 0 40 38 290 1.351 7.214 0 N 2.020e+06 0.00e+00 a 0 -1 -1 291 1.280 7.753 0 N 1.153e+07 0.00e+00 a 0 8 4 292 1.230 6.880 0 N 5.012e+06 0.00e+00 a 0 -1 -1 293 1.199 6.727 0 N 4.306e+06 0.00e+00 a 0 -1 -1 294 1.191 8.275 0 N 7.697e+06 0.00e+00 a 0 -1 -1 295 1.090 7.756 0 N 2.494e+07 0.00e+00 a 0 7 4 296 0.902 8.039 0 N 1.780e+06 0.00e+00 a 0 21 1 297 0.835 7.849 0 N 1.569e+06 0.00e+00 a 0 22 17 298 0.829 7.934 0 N 2.476e+06 0.00e+00 a 0 22 23 299 0.763 8.214 0 N 1.445e+07 0.00e+00 a 0 9 11 300 0.762 7.762 0 N 2.860e+07 0.00e+00 a 0 9 4 301 0.754 7.520 0 N 3.902e+06 0.00e+00 a 0 -1 -1 302 0.754 7.196 0 N 5.526e+06 0.00e+00 a 0 -1 -1 303 0.749 7.011 0 N 2.721e+06 0.00e+00 a 0 -1 -1 304 8.093 4.358 0 N 2.228e+07 0.00e+00 a 0 68 61 305 8.154 4.200 0 N 1.662e+07 0.00e+00 a 0 32 24 306 8.097 4.155 0 N 6.454e+07 0.00e+00 a 0 68 69 307 7.240 3.245 0 N 9.555e+06 0.00e+00 a 0 15 13 308 7.080 3.033 0 N 8.965e+07 0.00e+00 a 0 95 90 309 8.216 7.743 0 N 3.473e+07 0.00e+00 a 0 11 4 310 7.974 1.651 0 N 5.969e+07 0.00e+00 a 0 49 51 311 7.901 3.024 0 N 2.998e+07 0.00e+00 a 0 88 90 ; 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 H . 10000 . . . 20111 1 2 N 15 HN . 2700 . . . 20111 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRPipe . . 20111 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 20111 _Spectral_peak_list.ID 2 _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.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 8.219 1.282 0 N 5.889e+06 0.00e+00 a 0 11 8 2 8.216 4.014 0 N 7.212e+07 0.00e+00 a 0 11 5 3 8.216 3.146 0 N 6.596e+07 0.00e+00 a 0 11 14 4 8.216 1.742 0 N 1.361e+07 0.00e+00 a 0 11 6 5 8.216 0.768 0 N 2.221e+07 0.00e+00 a 0 11 9 6 8.209 1.104 0 N 8.833e+05 0.00e+00 a 0 11 7 7 8.153 3.889 0 N 1.514e+08 0.00e+00 a 0 32 34 8 8.151 1.818 0 N 6.005e+07 0.00e+00 a 0 32 25 9 8.149 1.621 0 N 3.242e+07 0.00e+00 a 0 32 27 10 8.123 4.273 0 N 1.732e+08 0.00e+00 a 0 57 50 11 8.121 2.859 0 N 9.192e+07 0.00e+00 a 0 57 59 12 8.122 2.661 0 N 7.840e+07 0.00e+00 a 0 57 60 13 8.119 4.912 0 N 4.528e+06 0.00e+00 a 0 57 58 14 8.105 2.302 0 N 2.872e+07 0.00e+00 a 0 68 62 15 8.102 3.856 0 N 9.513e+06 0.00e+00 a 0 68 66 16 8.101 1.982 0 N 6.575e+07 0.00e+00 a 0 68 64 17 8.099 1.808 0 N 9.370e+07 0.00e+00 a 0 68 70 18 8.099 1.431 0 N 1.007e+08 0.00e+00 a 0 68 73 19 8.020 1.590 0 N 1.361e+06 0.00e+00 a 0 1 20 20 8.016 3.757 0 N 1.940e+07 0.00e+00 a 0 1 2 21 8.016 2.009 0 N 2.079e+07 0.00e+00 a 0 -1 -1 22 8.009 3.905 0 N 6.090e+06 0.00e+00 a 0 1 3 23 7.976 1.366 0 N 2.307e+08 0.00e+00 a 0 38 40 24 7.972 4.246 0 N 2.738e+08 0.00e+00 a 0 38 39 25 7.973 1.753 0 N 8.605e+07 0.00e+00 a 0 49 52 26 7.932 1.775 0 N 1.285e+08 0.00e+00 a 0 -1 -1 27 7.930 1.603 0 N 1.187e+08 0.00e+00 a 0 23 28 28 7.930 3.145 0 N 6.168e+06 0.00e+00 a 0 23 30 29 7.927 2.311 0 N 5.530e+07 0.00e+00 a 0 41 46 30 7.926 1.955 0 N 2.065e+08 0.00e+00 a 0 41 44 31 7.927 0.848 0 N 6.494e+06 0.00e+00 a 0 23 22 32 7.924 4.228 0 N 1.572e+08 0.00e+00 a 0 82 83 33 7.923 2.079 0 N 7.438e+07 0.00e+00 a 0 41 43 34 7.917 1.363 0 N 4.683e+07 0.00e+00 a 0 41 40 35 7.901 2.930 0 N 3.896e+07 0.00e+00 a 0 88 91 36 7.897 4.484 0 N 4.784e+06 0.00e+00 a 0 88 89 37 7.863 3.889 0 N 8.409e+07 0.00e+00 a 0 35 34 38 7.863 1.373 0 N 1.417e+08 0.00e+00 a 0 35 37 39 7.859 4.182 0 N 1.323e+08 0.00e+00 a 0 74 75 40 7.861 2.857 0 N 8.216e+06 0.00e+00 a 0 74 59 41 7.861 2.669 0 N 1.506e+06 0.00e+00 a 0 74 60 42 7.859 2.090 0 N 5.062e+07 0.00e+00 a 0 74 76 43 7.859 1.812 0 N 3.974e+07 0.00e+00 a 0 74 70 44 7.859 2.298 0 N 4.794e+07 0.00e+00 a 0 74 79 45 7.859 1.989 0 N 9.588e+07 0.00e+00 a 0 74 77 46 7.836 4.296 0 N 3.894e+07 0.00e+00 a 0 17 18 47 7.832 3.231 0 N 1.111e+07 0.00e+00 a 0 17 13 48 7.832 3.153 0 N 1.432e+07 0.00e+00 a 0 17 14 49 7.832 1.595 0 N 1.785e+08 0.00e+00 a 0 17 20 50 7.833 0.838 0 N 9.992e+06 0.00e+00 a 0 17 22 51 7.802 2.963 0 N 1.242e+07 0.00e+00 a 0 96 105 52 7.801 4.478 0 N 1.626e+07 0.00e+00 a 0 96 89 53 7.800 4.198 0 N 1.362e+07 0.00e+00 a 0 96 97 54 7.800 1.789 0 N 1.464e+07 0.00e+00 a 0 96 99 55 17.000 0.000 0 N 0.000e+00 0.00e+00 - 0 96 -1 56 7.758 4.011 0 N 2.914e+07 0.00e+00 a 0 4 5 57 7.758 3.894 0 N 5.659e+07 0.00e+00 a 0 4 3 58 7.758 3.758 0 N 3.132e+07 0.00e+00 a 0 4 2 59 7.758 1.743 0 N 6.027e+07 0.00e+00 a 0 4 6 60 7.759 1.277 0 N 1.221e+07 0.00e+00 a 0 4 8 61 7.758 1.093 0 N 2.799e+07 0.00e+00 a 0 4 7 62 7.758 0.766 0 N 3.267e+07 0.00e+00 a 0 4 9 63 7.471 2.299 0 N 1.006e+07 0.00e+00 a 0 80 62 64 7.383 2.331 0 N 6.148e+06 0.00e+00 a 0 47 45 65 7.243 3.138 0 N 2.228e+07 0.00e+00 a 0 15 14 66 7.240 0.762 0 N 1.924e+06 0.00e+00 a 0 15 9 67 7.116 1.834 0 N 4.728e+06 0.00e+00 a 0 31 25 68 7.117 3.141 0 N 2.900e+07 0.00e+00 a 0 31 30 69 7.117 1.625 0 N 1.159e+07 0.00e+00 a 0 31 28 70 7.087 4.185 0 N 5.551e+06 0.00e+00 a 0 92 75 71 7.089 1.337 0 N 2.117e+06 0.00e+00 a 0 92 101 72 7.084 2.310 0 N 3.099e+06 0.00e+00 a 0 92 78 73 7.082 1.944 0 N 4.870e+06 0.00e+00 a 0 92 84 74 7.081 4.485 0 N 7.258e+06 0.00e+00 a 0 92 89 75 7.079 2.926 0 N 1.043e+08 0.00e+00 a 0 95 91 76 7.062 0.840 0 N 1.225e+06 0.00e+00 a 0 -1 -1 77 6.845 4.194 0 N 6.835e+06 0.00e+00 a 0 -1 -1 78 6.791 2.337 0 N 2.584e+06 0.00e+00 a 0 -1 -1 79 6.780 4.181 0 N 4.513e+06 0.00e+00 a 0 93 75 80 6.779 3.001 0 N 7.538e+06 0.00e+00 a 0 94 90 81 6.779 2.936 0 N 3.657e+06 0.00e+00 a 0 94 91 82 6.778 2.266 0 N 8.003e+05 0.00e+00 a 0 93 87 83 6.773 2.662 0 N 1.393e+06 0.00e+00 a 0 93 60 84 6.761 4.093 0 N 2.863e+06 0.00e+00 a 0 -1 -1 85 6.760 3.746 0 N 2.561e+06 0.00e+00 a 0 93 2 86 6.643 2.299 0 N 7.606e+06 0.00e+00 a 0 81 78 87 8.219 7.245 0 N 4.007e+06 0.00e+00 a 0 11 15 88 8.216 7.827 0 N 6.593e+07 0.00e+00 a 0 11 17 89 8.153 7.871 0 N 7.768e+07 0.00e+00 a 0 32 35 90 8.152 7.926 0 N 7.547e+07 0.00e+00 a 0 32 23 91 8.098 7.855 0 N 9.303e+07 0.00e+00 a 0 68 74 92 8.016 7.743 0 N 1.179e+06 0.00e+00 a 0 1 4 93 7.900 7.073 0 N 2.568e+07 0.00e+00 a 0 88 92 94 7.858 8.123 0 N 5.156e+07 0.00e+00 a 0 74 68 95 7.834 8.211 0 N 3.291e+07 0.00e+00 a 0 17 11 96 7.801 7.103 0 N 5.335e+06 0.00e+00 a 0 96 92 97 7.801 6.847 0 N 1.098e+07 0.00e+00 a 0 -1 -1 98 7.799 6.774 0 N 3.282e+06 0.00e+00 a 0 96 93 99 7.757 8.209 0 N 8.457e+06 0.00e+00 a 0 4 11 100 7.471 6.644 0 N 6.431e+08 0.00e+00 a 0 80 81 101 7.411 7.121 0 N 8.050e+06 0.00e+00 a 0 47 31 102 7.383 6.609 0 N 6.614e+08 0.00e+00 a 0 47 48 103 7.243 8.233 0 N 2.305e+06 0.00e+00 a 0 15 11 104 7.084 7.915 0 N 1.266e+07 0.00e+00 a 0 92 82 105 7.078 6.780 0 N 2.038e+08 0.00e+00 a 0 92 93 106 6.844 7.796 0 N 8.095e+06 0.00e+00 a 0 -1 -1 107 6.852 6.766 0 N 6.447e+08 0.00e+00 a 0 -1 -1 108 6.779 7.076 0 N 1.659e+08 0.00e+00 a 0 93 92 109 6.777 6.847 0 N 1.983e+09 0.00e+00 a 0 -1 -1 110 6.768 7.797 0 N 1.584e+06 0.00e+00 a 0 93 96 111 6.644 7.469 0 N 9.612e+08 0.00e+00 a 0 81 80 112 6.610 7.383 0 N 1.004e+09 0.00e+00 a 0 48 47 113 4.917 3.872 0 N 9.089e+07 0.00e+00 a 0 58 66 114 4.914 2.857 0 N 3.692e+07 0.00e+00 a 0 58 59 115 4.914 2.663 0 N 4.423e+07 0.00e+00 a 0 58 60 116 4.916 1.994 0 N 1.340e+07 0.00e+00 a 0 58 64 117 4.480 3.009 0 N 3.084e+07 0.00e+00 a 0 89 90 118 4.349 2.295 0 N 8.224e+07 0.00e+00 a 0 61 63 119 4.349 1.972 0 N 8.124e+07 0.00e+00 a 0 61 65 120 4.296 0.830 0 N 4.681e+07 0.00e+00 a 0 18 22 121 4.294 1.582 0 N 1.190e+08 0.00e+00 a 0 18 20 122 4.277 1.751 0 N 1.042e+08 0.00e+00 a 0 50 52 123 4.248 2.323 0 N 6.140e+07 0.00e+00 a 0 42 46 124 4.250 2.075 0 N 8.854e+07 0.00e+00 a 0 42 43 125 4.234 1.367 0 N 3.084e+08 0.00e+00 a 0 39 40 126 4.223 2.958 0 N 1.172e+07 0.00e+00 a 0 97 105 127 4.216 3.127 0 N 1.116e+07 0.00e+00 a 0 24 30 128 4.217 1.967 0 N 1.591e+08 0.00e+00 a 0 75 77 129 4.216 1.867 0 N 1.286e+08 0.00e+00 a 0 -1 -1 130 4.208 2.288 0 N 8.870e+07 0.00e+00 a 0 75 79 131 4.211 1.633 0 N 7.220e+07 0.00e+00 a 0 97 103 132 4.208 2.094 0 N 9.116e+07 0.00e+00 a 0 75 76 133 4.156 2.967 0 N 6.921e+06 0.00e+00 a 0 69 91 134 4.154 1.810 0 N 1.353e+08 0.00e+00 a 0 69 70 135 4.154 1.681 0 N 4.753e+06 0.00e+00 a 0 69 71 136 4.154 1.421 0 N 5.522e+07 0.00e+00 a 0 69 73 137 4.153 1.997 0 N 3.171e+06 0.00e+00 a 0 69 64 138 4.016 3.152 0 N 2.992e+06 0.00e+00 a 0 5 30 139 4.013 1.745 0 N 6.216e+07 0.00e+00 a 0 5 6 140 4.013 1.273 0 N 7.200e+06 0.00e+00 a 0 5 8 141 4.012 1.084 0 N 6.086e+06 0.00e+00 a 0 5 7 142 4.013 0.768 0 N 3.784e+07 0.00e+00 a 0 5 10 143 3.137 1.845 0 N 2.886e+07 0.00e+00 a 0 29 25 144 3.137 1.786 0 N 3.538e+07 0.00e+00 a 0 29 25 145 3.137 1.622 0 N 1.032e+08 0.00e+00 a 0 29 27 146 3.038 1.164 0 N 3.195e+06 0.00e+00 a 0 -1 -1 147 2.961 1.789 0 N 4.445e+07 0.00e+00 a 0 104 98 148 2.956 1.679 0 N 4.413e+07 0.00e+00 a 0 55 51 149 2.956 1.430 0 N 1.920e+07 0.00e+00 a 0 55 73 150 2.930 1.348 0 N 7.260e+06 0.00e+00 a 0 55 53 151 2.912 1.591 0 N 1.005e+07 0.00e+00 a 0 -1 -1 152 2.855 1.993 0 N 1.841e+07 0.00e+00 a 0 -1 -1 153 2.855 2.301 0 N 9.426e+06 0.00e+00 a 0 -1 -1 154 2.856 2.661 0 N 4.918e+08 0.00e+00 a 0 59 60 155 2.665 2.858 0 N 4.681e+08 0.00e+00 a 0 60 59 156 2.319 2.075 0 N 1.836e+08 0.00e+00 a 0 45 43 157 2.297 1.966 0 N 7.886e+08 0.00e+00 a 0 46 44 158 2.092 2.313 0 N 1.252e+08 0.00e+00 a 0 43 45 159 1.964 2.298 0 N 6.202e+08 0.00e+00 a 0 44 46 160 1.806 1.433 0 N 1.822e+08 0.00e+00 a 0 70 72 161 1.742 0.771 0 N 7.265e+07 0.00e+00 a 0 6 10 162 1.740 1.094 0 N 2.083e+07 0.00e+00 a 0 6 7 163 1.679 1.420 0 N 6.190e+07 0.00e+00 a 0 71 73 164 1.611 1.349 0 N 1.036e+07 0.00e+00 a 0 102 100 165 1.550 0.858 0 N 1.107e+08 0.00e+00 a 0 19 22 166 1.423 1.799 0 N 2.182e+08 0.00e+00 a 0 72 70 167 1.414 1.679 0 N 1.043e+08 0.00e+00 a 0 73 71 168 1.274 1.092 0 N 6.872e+07 0.00e+00 a 0 8 7 169 1.272 0.780 0 N 2.332e+07 0.00e+00 a 0 8 9 170 1.100 1.745 0 N 1.524e+07 0.00e+00 a 0 7 6 171 1.099 1.287 0 N 3.129e+07 0.00e+00 a 0 7 8 172 0.891 1.575 0 N 8.350e+07 0.00e+00 a 0 21 19 173 0.830 1.578 0 N 6.783e+07 0.00e+00 a 0 22 19 174 0.834 2.016 0 N 5.466e+06 0.00e+00 a 0 -1 -1 175 0.794 1.293 0 N 2.282e+07 0.00e+00 a 0 9 8 176 0.771 1.740 0 N 7.183e+07 0.00e+00 a 0 10 6 177 2.085 2.861 0 N 3.576e+06 0.00e+00 a 0 -1 -1 178 1.845 3.137 0 N 2.202e+07 0.00e+00 a 0 26 30 179 1.811 2.964 0 N 2.948e+07 0.00e+00 a 0 -1 -1 180 1.761 3.137 0 N 2.867e+07 0.00e+00 a 0 -1 -1 181 1.679 2.957 0 N 7.421e+07 0.00e+00 a 0 51 55 182 1.645 3.136 0 N 6.866e+07 0.00e+00 a 0 28 30 183 1.607 2.883 0 N 5.367e+06 0.00e+00 a 0 -1 -1 184 1.603 3.139 0 N 4.870e+07 0.00e+00 a 0 28 30 185 1.417 2.948 0 N 2.200e+07 0.00e+00 a 0 -1 -1 186 1.355 2.892 0 N 1.012e+07 0.00e+00 a 0 -1 -1 187 1.354 3.122 0 N 4.899e+06 0.00e+00 a 0 -1 -1 188 1.353 2.951 0 N 9.017e+06 0.00e+00 a 0 53 55 189 1.342 3.276 0 N 6.636e+06 0.00e+00 a 0 -1 -1 190 1.235 3.318 0 N 5.759e+06 0.00e+00 a 0 -1 -1 191 1.202 3.408 0 N 7.162e+06 0.00e+00 a 0 -1 -1 192 2.298 4.214 0 N 7.137e+07 0.00e+00 a 0 79 75 193 2.297 4.346 0 N 5.162e+07 0.00e+00 a 0 63 61 194 2.088 4.221 0 N 7.774e+07 0.00e+00 a 0 76 75 195 1.994 4.356 0 N 2.088e+07 0.00e+00 a 0 65 61 196 1.971 4.221 0 N 1.226e+08 0.00e+00 a 0 77 75 197 1.811 4.160 0 N 1.044e+08 0.00e+00 a 0 70 69 198 1.769 4.238 0 N 2.940e+07 0.00e+00 a 0 52 39 199 1.746 4.014 0 N 4.072e+07 0.00e+00 a 0 6 5 200 1.695 4.271 0 N 3.595e+07 0.00e+00 a 0 51 50 201 1.654 4.209 0 N 2.922e+07 0.00e+00 a 0 103 97 202 1.606 4.275 0 N 6.569e+07 0.00e+00 a 0 20 18 203 1.415 4.153 0 N 7.029e+07 0.00e+00 a 0 73 69 204 1.380 3.970 0 N 7.791e+06 0.00e+00 a 0 -1 -1 205 1.366 4.232 0 N 1.899e+08 0.00e+00 a 0 40 39 206 0.901 4.166 0 N 1.252e+06 0.00e+00 a 0 -1 -1 207 0.890 4.398 0 N 3.864e+06 0.00e+00 a 0 -1 -1 208 0.843 4.105 0 N 2.126e+06 0.00e+00 a 0 -1 -1 209 0.832 4.288 0 N 2.004e+07 0.00e+00 a 0 22 18 210 0.771 4.017 0 N 1.894e+07 0.00e+00 a 0 10 5 211 2.859 4.912 0 N 6.006e+06 0.00e+00 a 0 59 58 212 2.663 4.913 0 N 1.477e+07 0.00e+00 a 0 60 58 213 4.916 8.116 0 N 1.996e+07 0.00e+00 a 0 58 57 214 4.612 7.825 0 N 1.135e+07 0.00e+00 a 0 12 17 215 4.483 7.891 0 N 5.544e+07 0.00e+00 a 0 89 88 216 4.481 7.803 0 N 5.860e+07 0.00e+00 a 0 89 96 217 4.481 7.081 0 N 2.170e+07 0.00e+00 a 0 89 92 218 4.351 8.095 0 N 4.602e+07 0.00e+00 a 0 61 68 219 4.277 8.122 0 N 2.667e+08 0.00e+00 a 0 50 57 220 4.230 7.939 0 N 8.538e+08 0.00e+00 a 0 83 82 221 4.215 8.153 0 N 3.427e+07 0.00e+00 a 0 24 32 222 4.217 7.075 0 N 4.506e+06 0.00e+00 a 0 -1 -1 223 4.200 6.831 0 N 2.334e+07 0.00e+00 a 0 -1 -1 224 4.154 8.094 0 N 5.940e+07 0.00e+00 a 0 69 68 225 4.155 7.855 0 N 6.759e+07 0.00e+00 a 0 69 74 226 4.013 8.215 0 N 8.943e+07 0.00e+00 a 0 5 11 227 4.013 7.758 0 N 4.181e+07 0.00e+00 a 0 5 4 228 4.009 7.939 0 N 2.711e+06 0.00e+00 a 0 5 23 229 3.933 7.513 0 N 7.007e+06 0.00e+00 a 0 3 106 230 3.918 8.004 0 N 4.034e+06 0.00e+00 a 0 3 1 231 3.906 7.250 0 N 1.263e+07 0.00e+00 a 0 3 15 232 3.886 7.865 0 N 1.465e+08 0.00e+00 a 0 34 35 233 3.885 7.374 0 N 2.254e+07 0.00e+00 a 0 33 47 234 3.886 7.320 0 N 2.319e+07 0.00e+00 a 0 -1 -1 235 3.882 8.139 0 N 2.012e+08 0.00e+00 a 0 67 57 236 3.881 7.827 0 N 8.133e+07 0.00e+00 a 0 3 17 237 3.875 7.133 0 N 3.826e+07 0.00e+00 a 0 34 31 238 3.873 6.798 0 N 1.611e+07 0.00e+00 a 0 66 93 239 3.872 6.721 0 N 3.392e+07 0.00e+00 a 0 -1 -1 240 3.840 7.699 0 N 1.867e+07 0.00e+00 a 0 -1 -1 241 3.843 7.027 0 N 9.850e+07 0.00e+00 a 0 -1 -1 242 3.841 6.857 0 N 1.986e+07 0.00e+00 a 0 -1 -1 243 3.832 7.939 0 N 2.199e+06 0.00e+00 a 0 -1 -1 244 3.766 8.014 0 N 3.538e+07 0.00e+00 a 0 2 1 245 3.763 7.758 0 N 1.979e+07 0.00e+00 a 0 2 4 246 3.329 6.773 0 N 3.781e+06 0.00e+00 a 0 -1 -1 247 3.286 6.974 0 N 5.724e+06 0.00e+00 a 0 -1 -1 248 3.273 7.605 0 N 2.675e+06 0.00e+00 a 0 -1 -1 249 3.236 8.214 0 N 2.179e+07 0.00e+00 a 0 13 11 250 3.237 7.834 0 N 1.013e+07 0.00e+00 a 0 13 17 251 3.231 7.246 0 N 2.454e+06 0.00e+00 a 0 13 15 252 3.149 7.836 0 N 1.034e+07 0.00e+00 a 0 14 17 253 3.146 8.213 0 N 4.899e+07 0.00e+00 a 0 14 11 254 3.147 7.232 0 N 6.675e+06 0.00e+00 a 0 14 15 255 3.140 7.119 0 N 2.555e+07 0.00e+00 a 0 30 31 256 3.082 8.066 0 N 2.421e+06 0.00e+00 a 0 -1 -1 257 3.019 6.779 0 N 3.442e+06 0.00e+00 a 0 90 94 258 3.017 7.899 0 N 5.031e+07 0.00e+00 a 0 90 88 259 3.017 7.080 0 N 5.870e+07 0.00e+00 a 0 90 95 260 2.970 7.387 0 N 3.345e+05 0.00e+00 a 0 56 47 261 2.937 7.900 0 N 7.264e+07 0.00e+00 a 0 91 88 262 2.937 7.081 0 N 4.600e+07 0.00e+00 a 0 105 92 263 2.860 7.856 0 N 1.224e+07 0.00e+00 a 0 59 74 264 2.858 8.118 0 N 8.307e+07 0.00e+00 a 0 59 57 265 2.664 8.119 0 N 7.523e+07 0.00e+00 a 0 60 57 266 2.332 7.369 0 N 1.508e+07 0.00e+00 a 0 45 47 267 2.318 7.916 0 N 1.177e+08 0.00e+00 a 0 46 41 268 2.302 8.112 0 N 1.935e+07 0.00e+00 a 0 62 68 269 2.301 7.472 0 N 1.078e+07 0.00e+00 a 0 62 80 270 2.084 7.919 0 N 1.002e+08 0.00e+00 a 0 43 41 271 2.026 7.634 0 N 6.862e+06 0.00e+00 a 0 -1 -1 272 2.011 8.023 0 N 6.770e+07 0.00e+00 a 0 -1 -1 273 1.972 8.110 0 N 3.546e+07 0.00e+00 a 0 65 68 274 1.966 7.916 0 N 1.509e+08 0.00e+00 a 0 44 41 275 1.885 7.931 0 N 8.795e+07 0.00e+00 a 0 -1 -1 276 1.810 8.097 0 N 1.137e+08 0.00e+00 a 0 70 68 277 1.810 7.858 0 N 5.391e+07 0.00e+00 a 0 25 35 278 1.764 7.941 0 N 9.924e+07 0.00e+00 a 0 -1 -1 279 1.744 7.755 0 N 7.437e+07 0.00e+00 a 0 6 4 280 1.697 7.968 0 N 8.284e+07 0.00e+00 a 0 51 49 281 1.692 8.113 0 N 8.936e+06 0.00e+00 a 0 71 68 282 1.611 7.825 0 N 1.066e+08 0.00e+00 a 0 103 96 283 1.555 7.829 0 N 5.058e+07 0.00e+00 a 0 19 17 284 1.438 8.097 0 N 4.691e+07 0.00e+00 a 0 73 68 285 1.600 7.936 0 N 6.659e+07 0.00e+00 a 0 28 23 286 1.389 7.366 0 N 1.057e+06 0.00e+00 a 0 37 47 287 1.382 7.063 0 N 7.551e+06 0.00e+00 a 0 -1 -1 288 1.370 7.875 0 N 1.349e+08 0.00e+00 a 0 37 35 289 1.365 7.967 0 N 3.173e+08 0.00e+00 a 0 40 38 290 1.351 7.214 0 N 2.020e+06 0.00e+00 a 0 -1 -1 291 1.280 7.753 0 N 1.153e+07 0.00e+00 a 0 8 4 292 1.230 6.880 0 N 5.012e+06 0.00e+00 a 0 -1 -1 293 1.199 6.727 0 N 4.306e+06 0.00e+00 a 0 -1 -1 294 1.191 8.275 0 N 7.697e+06 0.00e+00 a 0 -1 -1 295 1.090 7.756 0 N 2.494e+07 0.00e+00 a 0 7 4 296 0.902 8.039 0 N 1.780e+06 0.00e+00 a 0 21 1 297 0.835 7.849 0 N 1.569e+06 0.00e+00 a 0 22 17 298 0.829 7.934 0 N 2.476e+06 0.00e+00 a 0 22 23 299 0.763 8.214 0 N 1.445e+07 0.00e+00 a 0 9 11 300 0.762 7.762 0 N 2.860e+07 0.00e+00 a 0 9 4 301 0.754 7.520 0 N 3.902e+06 0.00e+00 a 0 -1 -1 302 0.754 7.196 0 N 5.526e+06 0.00e+00 a 0 -1 -1 303 0.749 7.011 0 N 2.721e+06 0.00e+00 a 0 -1 -1 304 8.093 4.358 0 N 2.228e+07 0.00e+00 a 0 68 61 305 8.154 4.200 0 N 1.662e+07 0.00e+00 a 0 32 24 306 8.097 4.155 0 N 6.454e+07 0.00e+00 a 0 68 69 307 7.240 3.245 0 N 9.555e+06 0.00e+00 a 0 15 13 308 7.080 3.033 0 N 8.965e+07 0.00e+00 a 0 95 90 309 8.216 7.743 0 N 3.473e+07 0.00e+00 a 0 11 4 310 7.974 1.651 0 N 5.969e+07 0.00e+00 a 0 49 51 311 7.901 3.024 0 N 2.998e+07 0.00e+00 a 0 88 90 ; 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 2k . 10000 . . . 20111 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $NMRView . . 20111 2 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20111 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 80 _Conformer_stat_list.Conformer_submitted_total_num 31 _Conformer_stat_list.Conformer_selection_criteria 'target function' _Conformer_stat_list.Representative_conformer 31 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20111 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'DGSA-distance geometry simulated annealing' . . . 20111 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20111 1 stop_ save_