data_34866 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34866 _Entry.Title ; Folded alpha helical de novo proteins from Apilactobacillus kunkeei ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-27 _Entry.Accession_date 2023-09-27 _Entry.Last_release_date 2023-12-15 _Entry.Original_release_date 2023-12-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Celestine C. . . . 34866 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 34866 'proteins from Apilactobacillus kunkeei' . 34866 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34866 spectral_peak_list 1 34866 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 119 34866 '15N chemical shifts' 46 34866 '1H chemical shifts' 277 34866 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 . . 2024-03-14 2023-09-27 update BMRB 'update entry citation' 34866 1 . . 2024-02-14 2023-09-27 original author 'original release' 34866 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8QNV 'BMRB Entry Tracking System' 34866 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34866 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38355092 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Folded Alpha Helical Putative New Proteins from Apilactobacillus kunkeei ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 436 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 168490 _Citation.Page_last 168490 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Weihua Ye W. . . . 34866 1 2 'Phani Rama' 'Krishna Behra' P. R. . . 34866 1 3 Karl Dyrhage K. . . . 34866 1 4 Christian Seeger C. . . . 34866 1 5 Joe Joiner J. D. . . 34866 1 6 Elin Karlsson E. . . . 34866 1 7 Eva Andersson E. . . . 34866 1 8 Celestine Chi C. N. . . 34866 1 9 Siv Andersson . . . . 34866 1 10 Per Jemth P. . . . 34866 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34866 _Assembly.ID 1 _Assembly.Name Transposase _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34866 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34866 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMKNNKDMSLEEKNKQLEQ QVTYLQAKVAYLEKLDALIQ SKKSPTKKKRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5951.972 _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 -1 GLY . 34866 1 2 0 SER . 34866 1 3 1 MET . 34866 1 4 2 LYS . 34866 1 5 3 ASN . 34866 1 6 4 ASN . 34866 1 7 5 LYS . 34866 1 8 6 ASP . 34866 1 9 7 MET . 34866 1 10 8 SER . 34866 1 11 9 LEU . 34866 1 12 10 GLU . 34866 1 13 11 GLU . 34866 1 14 12 LYS . 34866 1 15 13 ASN . 34866 1 16 14 LYS . 34866 1 17 15 GLN . 34866 1 18 16 LEU . 34866 1 19 17 GLU . 34866 1 20 18 GLN . 34866 1 21 19 GLN . 34866 1 22 20 VAL . 34866 1 23 21 THR . 34866 1 24 22 TYR . 34866 1 25 23 LEU . 34866 1 26 24 GLN . 34866 1 27 25 ALA . 34866 1 28 26 LYS . 34866 1 29 27 VAL . 34866 1 30 28 ALA . 34866 1 31 29 TYR . 34866 1 32 30 LEU . 34866 1 33 31 GLU . 34866 1 34 32 LYS . 34866 1 35 33 LEU . 34866 1 36 34 ASP . 34866 1 37 35 ALA . 34866 1 38 36 LEU . 34866 1 39 37 ILE . 34866 1 40 38 GLN . 34866 1 41 39 SER . 34866 1 42 40 LYS . 34866 1 43 41 LYS . 34866 1 44 42 SER . 34866 1 45 43 PRO . 34866 1 46 44 THR . 34866 1 47 45 LYS . 34866 1 48 46 LYS . 34866 1 49 47 LYS . 34866 1 50 48 ARG . 34866 1 51 49 LYS . 34866 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 34866 1 . SER 2 2 34866 1 . MET 3 3 34866 1 . LYS 4 4 34866 1 . ASN 5 5 34866 1 . ASN 6 6 34866 1 . LYS 7 7 34866 1 . ASP 8 8 34866 1 . MET 9 9 34866 1 . SER 10 10 34866 1 . LEU 11 11 34866 1 . GLU 12 12 34866 1 . GLU 13 13 34866 1 . LYS 14 14 34866 1 . ASN 15 15 34866 1 . LYS 16 16 34866 1 . GLN 17 17 34866 1 . LEU 18 18 34866 1 . GLU 19 19 34866 1 . GLN 20 20 34866 1 . GLN 21 21 34866 1 . VAL 22 22 34866 1 . THR 23 23 34866 1 . TYR 24 24 34866 1 . LEU 25 25 34866 1 . GLN 26 26 34866 1 . ALA 27 27 34866 1 . LYS 28 28 34866 1 . VAL 29 29 34866 1 . ALA 30 30 34866 1 . TYR 31 31 34866 1 . LEU 32 32 34866 1 . GLU 33 33 34866 1 . LYS 34 34 34866 1 . LEU 35 35 34866 1 . ASP 36 36 34866 1 . ALA 37 37 34866 1 . LEU 38 38 34866 1 . ILE 39 39 34866 1 . GLN 40 40 34866 1 . SER 41 41 34866 1 . LYS 42 42 34866 1 . LYS 43 43 34866 1 . SER 44 44 34866 1 . PRO 45 45 34866 1 . THR 46 46 34866 1 . LYS 47 47 34866 1 . LYS 48 48 34866 1 . LYS 49 49 34866 1 . ARG 50 50 34866 1 . LYS 51 51 34866 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 34866 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . FG111_06340 . 34866 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 34866 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34866 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34866 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM [U-100% 13C; U-100% 15N] Ophan17, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Ophan17 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 34866 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 34866 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 34866 1 pH 6.5 . pH 34866 1 pressure 1 . atm 34866 1 temperature 298 . K 34866 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34866 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34866 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34866 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34866 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34866 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34866 2 'structure calculation' . 34866 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34866 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34866 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34866 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34866 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34866 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 600 . . . 34866 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 34866 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34866 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34866 1 3 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34866 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34866 1 5 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34866 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34866 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34866 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34866 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34866 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID N 15 DSS 'methyl protons' . . . . ppm 4.7 na indirect 0.25144953 . . . . . 34866 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34866 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 34866 1 2 '2D 1H-15N HSQC' . . . 34866 1 3 '3D HN(COCA)CB' . . . 34866 1 4 '3D HNCACB' . . . 34866 1 5 '3D HNHA' . . . 34866 1 6 '3D 1H-15N TOCSY' . . . 34866 1 7 '3D 1H-13C NOESY' . . . 34866 1 8 '3D 1H-15N NOESY' . . . 34866 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET HA H 1 4.441 0.002 . . . . . . A 1 MET HA . 34866 1 2 . 1 . 1 3 3 MET HB2 H 1 2.023 0.001 . . . . . . A 1 MET HB2 . 34866 1 3 . 1 . 1 3 3 MET HB3 H 1 1.953 0.011 . . . . . . A 1 MET HB3 . 34866 1 4 . 1 . 1 3 3 MET CA C 13 52.866 0.032 . . . . . . A 1 MET CA . 34866 1 5 . 1 . 1 3 3 MET CB C 13 30.184 0.038 . . . . . . A 1 MET CB . 34866 1 6 . 1 . 1 3 3 MET N N 15 122.526 0.009 . . . . . . A 1 MET N . 34866 1 7 . 1 . 1 4 4 LYS H H 1 8.321 0.006 . . . . . . A 2 LYS H . 34866 1 8 . 1 . 1 4 4 LYS HA H 1 4.233 0.000 . . . . . . A 2 LYS HA . 34866 1 9 . 1 . 1 4 4 LYS HB2 H 1 1.653 0.000 . . . . . . A 2 LYS HB2 . 34866 1 10 . 1 . 1 4 4 LYS HB3 H 1 1.738 0.000 . . . . . . A 2 LYS HB3 . 34866 1 11 . 1 . 1 4 4 LYS CA C 13 53.734 0.003 . . . . . . A 2 LYS CA . 34866 1 12 . 1 . 1 4 4 LYS CB C 13 30.349 0.017 . . . . . . A 2 LYS CB . 34866 1 13 . 1 . 1 4 4 LYS N N 15 122.726 0.011 . . . . . . A 2 LYS N . 34866 1 14 . 1 . 1 5 5 ASN H H 1 8.434 0.008 . . . . . . A 3 ASN H . 34866 1 15 . 1 . 1 5 5 ASN HA H 1 4.623 0.004 . . . . . . A 3 ASN HA . 34866 1 16 . 1 . 1 5 5 ASN HB2 H 1 2.752 0.018 . . . . . . A 3 ASN HB2 . 34866 1 17 . 1 . 1 5 5 ASN HB3 H 1 2.529 0.000 . . . . . . A 3 ASN HB3 . 34866 1 18 . 1 . 1 5 5 ASN HD21 H 1 7.608 0.005 . . . . . . A 3 ASN HD21 . 34866 1 19 . 1 . 1 5 5 ASN HD22 H 1 6.510 0.009 . . . . . . A 3 ASN HD22 . 34866 1 20 . 1 . 1 5 5 ASN CA C 13 50.412 0.052 . . . . . . A 3 ASN CA . 34866 1 21 . 1 . 1 5 5 ASN CB C 13 36.270 0.037 . . . . . . A 3 ASN CB . 34866 1 22 . 1 . 1 5 5 ASN N N 15 119.880 0.026 . . . . . . A 3 ASN N . 34866 1 23 . 1 . 1 5 5 ASN ND2 N 15 105.667 0.045 . . . . . . A 3 ASN ND2 . 34866 1 24 . 1 . 1 6 6 ASN H H 1 8.357 0.006 . . . . . . A 4 ASN H . 34866 1 25 . 1 . 1 6 6 ASN HA H 1 4.578 0.003 . . . . . . A 4 ASN HA . 34866 1 26 . 1 . 1 6 6 ASN HB2 H 1 2.725 0.019 . . . . . . A 4 ASN HB2 . 34866 1 27 . 1 . 1 6 6 ASN CA C 13 51.071 0.044 . . . . . . A 4 ASN CA . 34866 1 28 . 1 . 1 6 6 ASN CB C 13 36.109 0.061 . . . . . . A 4 ASN CB . 34866 1 29 . 1 . 1 6 6 ASN N N 15 119.672 0.031 . . . . . . A 4 ASN N . 34866 1 30 . 1 . 1 7 7 LYS H H 1 8.231 0.006 . . . . . . A 5 LYS H . 34866 1 31 . 1 . 1 7 7 LYS HA H 1 4.202 0.005 . . . . . . A 5 LYS HA . 34866 1 32 . 1 . 1 7 7 LYS HB2 H 1 1.754 0.000 . . . . . . A 5 LYS HB2 . 34866 1 33 . 1 . 1 7 7 LYS HB3 H 1 1.688 0.000 . . . . . . A 5 LYS HB3 . 34866 1 34 . 1 . 1 7 7 LYS CA C 13 54.220 0.000 . . . . . . A 5 LYS CA . 34866 1 35 . 1 . 1 7 7 LYS CB C 13 30.001 0.033 . . . . . . A 5 LYS CB . 34866 1 36 . 1 . 1 7 7 LYS N N 15 121.147 0.032 . . . . . . A 5 LYS N . 34866 1 37 . 1 . 1 8 8 ASP H H 1 8.187 0.004 . . . . . . A 6 ASP H . 34866 1 38 . 1 . 1 8 8 ASP HA H 1 4.533 0.005 . . . . . . A 6 ASP HA . 34866 1 39 . 1 . 1 8 8 ASP HB2 H 1 2.530 0.005 . . . . . . A 6 ASP HB2 . 34866 1 40 . 1 . 1 8 8 ASP HB3 H 1 2.655 0.004 . . . . . . A 6 ASP HB3 . 34866 1 41 . 1 . 1 8 8 ASP CA C 13 51.870 0.060 . . . . . . A 6 ASP CA . 34866 1 42 . 1 . 1 8 8 ASP CB C 13 38.396 0.067 . . . . . . A 6 ASP CB . 34866 1 43 . 1 . 1 8 8 ASP N N 15 121.106 0.026 . . . . . . A 6 ASP N . 34866 1 44 . 1 . 1 9 9 MET H H 1 8.097 0.002 . . . . . . A 7 MET H . 34866 1 45 . 1 . 1 9 9 MET HA H 1 4.390 0.003 . . . . . . A 7 MET HA . 34866 1 46 . 1 . 1 9 9 MET HB2 H 1 1.934 0.005 . . . . . . A 7 MET HB2 . 34866 1 47 . 1 . 1 9 9 MET HB3 H 1 2.022 0.010 . . . . . . A 7 MET HB3 . 34866 1 48 . 1 . 1 9 9 MET CA C 13 53.343 0.029 . . . . . . A 7 MET CA . 34866 1 49 . 1 . 1 9 9 MET CB C 13 31.434 0.058 . . . . . . A 7 MET CB . 34866 1 50 . 1 . 1 9 9 MET CG C 13 29.337 0.034 . . . . . . A 7 MET CG . 34866 1 51 . 1 . 1 9 9 MET N N 15 121.033 0.029 . . . . . . A 7 MET N . 34866 1 52 . 1 . 1 10 10 SER H H 1 8.632 0.010 . . . . . . A 8 SER H . 34866 1 53 . 1 . 1 10 10 SER HA H 1 4.373 0.005 . . . . . . A 8 SER HA . 34866 1 54 . 1 . 1 10 10 SER HB2 H 1 3.966 0.008 . . . . . . A 8 SER HB2 . 34866 1 55 . 1 . 1 10 10 SER HB3 H 1 4.248 0.011 . . . . . . A 8 SER HB3 . 34866 1 56 . 1 . 1 10 10 SER CA C 13 55.681 0.103 . . . . . . A 8 SER CA . 34866 1 57 . 1 . 1 10 10 SER CB C 13 61.788 0.049 . . . . . . A 8 SER CB . 34866 1 58 . 1 . 1 10 10 SER N N 15 118.892 0.031 . . . . . . A 8 SER N . 34866 1 59 . 1 . 1 11 11 LEU H H 1 8.664 0.005 . . . . . . A 9 LEU H . 34866 1 60 . 1 . 1 11 11 LEU HA H 1 3.923 0.012 . . . . . . A 9 LEU HA . 34866 1 61 . 1 . 1 11 11 LEU HB2 H 1 1.773 0.001 . . . . . . A 9 LEU HB2 . 34866 1 62 . 1 . 1 11 11 LEU HB3 H 1 1.668 0.000 . . . . . . A 9 LEU HB3 . 34866 1 63 . 1 . 1 11 11 LEU HG H 1 1.333 0.004 . . . . . . A 9 LEU HG . 34866 1 64 . 1 . 1 11 11 LEU HD11 H 1 0.881 0.004 . . . . . . A 9 LEU HD11 . 34866 1 65 . 1 . 1 11 11 LEU HD12 H 1 0.881 0.004 . . . . . . A 9 LEU HD12 . 34866 1 66 . 1 . 1 11 11 LEU HD13 H 1 0.881 0.004 . . . . . . A 9 LEU HD13 . 34866 1 67 . 1 . 1 11 11 LEU HD21 H 1 0.807 0.000 . . . . . . A 9 LEU HD21 . 34866 1 68 . 1 . 1 11 11 LEU HD22 H 1 0.807 0.000 . . . . . . A 9 LEU HD22 . 34866 1 69 . 1 . 1 11 11 LEU HD23 H 1 0.807 0.000 . . . . . . A 9 LEU HD23 . 34866 1 70 . 1 . 1 11 11 LEU CA C 13 55.601 0.074 . . . . . . A 9 LEU CA . 34866 1 71 . 1 . 1 11 11 LEU CB C 13 39.735 0.051 . . . . . . A 9 LEU CB . 34866 1 72 . 1 . 1 11 11 LEU CD1 C 13 22.689 0.055 . . . . . . A 9 LEU CD1 . 34866 1 73 . 1 . 1 11 11 LEU CD2 C 13 21.635 0.020 . . . . . . A 9 LEU CD2 . 34866 1 74 . 1 . 1 11 11 LEU N N 15 122.937 0.021 . . . . . . A 9 LEU N . 34866 1 75 . 1 . 1 12 12 GLU H H 1 8.815 0.007 . . . . . . A 10 GLU H . 34866 1 76 . 1 . 1 12 12 GLU HA H 1 3.885 0.006 . . . . . . A 10 GLU HA . 34866 1 77 . 1 . 1 12 12 GLU HB2 H 1 1.920 0.003 . . . . . . A 10 GLU HB2 . 34866 1 78 . 1 . 1 12 12 GLU HB3 H 1 2.025 0.012 . . . . . . A 10 GLU HB3 . 34866 1 79 . 1 . 1 12 12 GLU HG2 H 1 2.265 0.000 . . . . . . A 10 GLU HG2 . 34866 1 80 . 1 . 1 12 12 GLU CA C 13 57.762 0.035 . . . . . . A 10 GLU CA . 34866 1 81 . 1 . 1 12 12 GLU CB C 13 26.662 0.065 . . . . . . A 10 GLU CB . 34866 1 82 . 1 . 1 12 12 GLU CG C 13 34.172 0.052 . . . . . . A 10 GLU CG . 34866 1 83 . 1 . 1 12 12 GLU N N 15 119.108 0.033 . . . . . . A 10 GLU N . 34866 1 84 . 1 . 1 13 13 GLU H H 1 7.816 0.003 . . . . . . A 11 GLU H . 34866 1 85 . 1 . 1 13 13 GLU HA H 1 3.963 0.007 . . . . . . A 11 GLU HA . 34866 1 86 . 1 . 1 13 13 GLU HB2 H 1 1.855 0.007 . . . . . . A 11 GLU HB2 . 34866 1 87 . 1 . 1 13 13 GLU HB3 H 1 2.096 0.009 . . . . . . A 11 GLU HB3 . 34866 1 88 . 1 . 1 13 13 GLU HG2 H 1 2.519 0.007 . . . . . . A 11 GLU HG2 . 34866 1 89 . 1 . 1 13 13 GLU HG3 H 1 2.267 0.000 . . . . . . A 11 GLU HG3 . 34866 1 90 . 1 . 1 13 13 GLU CA C 13 56.535 0.034 . . . . . . A 11 GLU CA . 34866 1 91 . 1 . 1 13 13 GLU CB C 13 26.863 0.080 . . . . . . A 11 GLU CB . 34866 1 92 . 1 . 1 13 13 GLU CG C 13 35.168 0.029 . . . . . . A 11 GLU CG . 34866 1 93 . 1 . 1 13 13 GLU N N 15 120.485 0.014 . . . . . . A 11 GLU N . 34866 1 94 . 1 . 1 14 14 LYS H H 1 7.538 0.004 . . . . . . A 12 LYS H . 34866 1 95 . 1 . 1 14 14 LYS HA H 1 4.088 0.002 . . . . . . A 12 LYS HA . 34866 1 96 . 1 . 1 14 14 LYS HB2 H 1 1.843 0.000 . . . . . . A 12 LYS HB2 . 34866 1 97 . 1 . 1 14 14 LYS HB3 H 1 1.614 0.000 . . . . . . A 12 LYS HB3 . 34866 1 98 . 1 . 1 14 14 LYS HG2 H 1 1.363 0.000 . . . . . . A 12 LYS HG2 . 34866 1 99 . 1 . 1 14 14 LYS HG3 H 1 1.489 0.000 . . . . . . A 12 LYS HG3 . 34866 1 100 . 1 . 1 14 14 LYS CA C 13 55.511 0.031 . . . . . . A 12 LYS CA . 34866 1 101 . 1 . 1 14 14 LYS CB C 13 29.277 0.021 . . . . . . A 12 LYS CB . 34866 1 102 . 1 . 1 14 14 LYS N N 15 119.693 0.023 . . . . . . A 12 LYS N . 34866 1 103 . 1 . 1 15 15 ASN H H 1 7.692 0.006 . . . . . . A 13 ASN H . 34866 1 104 . 1 . 1 15 15 ASN HA H 1 3.987 0.005 . . . . . . A 13 ASN HA . 34866 1 105 . 1 . 1 15 15 ASN HB2 H 1 2.616 0.000 . . . . . . A 13 ASN HB2 . 34866 1 106 . 1 . 1 15 15 ASN CA C 13 54.332 0.000 . . . . . . A 13 ASN CA . 34866 1 107 . 1 . 1 15 15 ASN CB C 13 39.006 0.000 . . . . . . A 13 ASN CB . 34866 1 108 . 1 . 1 15 15 ASN N N 15 120.848 0.013 . . . . . . A 13 ASN N . 34866 1 109 . 1 . 1 16 16 LYS HA H 1 4.026 0.000 . . . . . . A 14 LYS HA . 34866 1 110 . 1 . 1 16 16 LYS HB2 H 1 1.894 0.000 . . . . . . A 14 LYS HB2 . 34866 1 111 . 1 . 1 17 17 GLN H H 1 7.824 0.006 . . . . . . A 15 GLN H . 34866 1 112 . 1 . 1 17 17 GLN HA H 1 3.998 0.000 . . . . . . A 15 GLN HA . 34866 1 113 . 1 . 1 17 17 GLN HB2 H 1 2.149 0.003 . . . . . . A 15 GLN HB2 . 34866 1 114 . 1 . 1 17 17 GLN HB3 H 1 2.097 0.000 . . . . . . A 15 GLN HB3 . 34866 1 115 . 1 . 1 17 17 GLN HG2 H 1 2.284 0.000 . . . . . . A 15 GLN HG2 . 34866 1 116 . 1 . 1 17 17 GLN HG3 H 1 2.490 0.000 . . . . . . A 15 GLN HG3 . 34866 1 117 . 1 . 1 17 17 GLN CA C 13 56.450 0.075 . . . . . . A 15 GLN CA . 34866 1 118 . 1 . 1 17 17 GLN CB C 13 25.472 0.042 . . . . . . A 15 GLN CB . 34866 1 119 . 1 . 1 17 17 GLN N N 15 119.261 0.034 . . . . . . A 15 GLN N . 34866 1 120 . 1 . 1 18 18 LEU H H 1 8.504 0.004 . . . . . . A 16 LEU H . 34866 1 121 . 1 . 1 18 18 LEU HA H 1 4.042 0.009 . . . . . . A 16 LEU HA . 34866 1 122 . 1 . 1 18 18 LEU HB2 H 1 1.271 0.007 . . . . . . A 16 LEU HB2 . 34866 1 123 . 1 . 1 18 18 LEU HB3 H 1 1.410 0.002 . . . . . . A 16 LEU HB3 . 34866 1 124 . 1 . 1 18 18 LEU HG H 1 0.990 0.000 . . . . . . A 16 LEU HG . 34866 1 125 . 1 . 1 18 18 LEU HD11 H 1 0.897 0.001 . . . . . . A 16 LEU HD11 . 34866 1 126 . 1 . 1 18 18 LEU HD12 H 1 0.897 0.001 . . . . . . A 16 LEU HD12 . 34866 1 127 . 1 . 1 18 18 LEU HD13 H 1 0.897 0.001 . . . . . . A 16 LEU HD13 . 34866 1 128 . 1 . 1 18 18 LEU HD21 H 1 0.841 0.007 . . . . . . A 16 LEU HD21 . 34866 1 129 . 1 . 1 18 18 LEU HD22 H 1 0.841 0.007 . . . . . . A 16 LEU HD22 . 34866 1 130 . 1 . 1 18 18 LEU HD23 H 1 0.841 0.007 . . . . . . A 16 LEU HD23 . 34866 1 131 . 1 . 1 18 18 LEU CA C 13 55.297 0.058 . . . . . . A 16 LEU CA . 34866 1 132 . 1 . 1 18 18 LEU CB C 13 40.970 0.000 . . . . . . A 16 LEU CB . 34866 1 133 . 1 . 1 18 18 LEU N N 15 121.558 0.026 . . . . . . A 16 LEU N . 34866 1 134 . 1 . 1 19 19 GLU H H 1 8.611 0.007 . . . . . . A 17 GLU H . 34866 1 135 . 1 . 1 19 19 GLU HA H 1 3.879 0.002 . . . . . . A 17 GLU HA . 34866 1 136 . 1 . 1 19 19 GLU HB2 H 1 2.009 0.007 . . . . . . A 17 GLU HB2 . 34866 1 137 . 1 . 1 19 19 GLU HB3 H 1 2.118 0.011 . . . . . . A 17 GLU HB3 . 34866 1 138 . 1 . 1 19 19 GLU HG2 H 1 2.426 0.001 . . . . . . A 17 GLU HG2 . 34866 1 139 . 1 . 1 19 19 GLU HG3 H 1 2.157 0.013 . . . . . . A 17 GLU HG3 . 34866 1 140 . 1 . 1 19 19 GLU CA C 13 57.512 0.068 . . . . . . A 17 GLU CA . 34866 1 141 . 1 . 1 19 19 GLU CB C 13 26.775 0.042 . . . . . . A 17 GLU CB . 34866 1 142 . 1 . 1 19 19 GLU CG C 13 34.191 0.074 . . . . . . A 17 GLU CG . 34866 1 143 . 1 . 1 19 19 GLU N N 15 119.207 0.086 . . . . . . A 17 GLU N . 34866 1 144 . 1 . 1 20 20 GLN H H 1 7.721 0.007 . . . . . . A 18 GLN H . 34866 1 145 . 1 . 1 20 20 GLN HA H 1 4.054 0.004 . . . . . . A 18 GLN HA . 34866 1 146 . 1 . 1 20 20 GLN HB2 H 1 2.171 0.025 . . . . . . A 18 GLN HB2 . 34866 1 147 . 1 . 1 20 20 GLN HB3 H 1 2.200 0.000 . . . . . . A 18 GLN HB3 . 34866 1 148 . 1 . 1 20 20 GLN HG2 H 1 2.344 0.004 . . . . . . A 18 GLN HG2 . 34866 1 149 . 1 . 1 20 20 GLN HG3 H 1 2.513 0.005 . . . . . . A 18 GLN HG3 . 34866 1 150 . 1 . 1 20 20 GLN CA C 13 56.193 0.026 . . . . . . A 18 GLN CA . 34866 1 151 . 1 . 1 20 20 GLN CB C 13 25.577 0.074 . . . . . . A 18 GLN CB . 34866 1 152 . 1 . 1 20 20 GLN N N 15 118.374 0.042 . . . . . . A 18 GLN N . 34866 1 153 . 1 . 1 21 21 GLN H H 1 8.037 0.005 . . . . . . A 19 GLN H . 34866 1 154 . 1 . 1 21 21 GLN HA H 1 4.164 0.002 . . . . . . A 19 GLN HA . 34866 1 155 . 1 . 1 21 21 GLN HB2 H 1 2.232 0.000 . . . . . . A 19 GLN HB2 . 34866 1 156 . 1 . 1 21 21 GLN HB3 H 1 2.180 0.000 . . . . . . A 19 GLN HB3 . 34866 1 157 . 1 . 1 21 21 GLN HG2 H 1 2.518 0.000 . . . . . . A 19 GLN HG2 . 34866 1 158 . 1 . 1 21 21 GLN HE21 H 1 7.133 0.005 . . . . . . A 19 GLN HE21 . 34866 1 159 . 1 . 1 21 21 GLN HE22 H 1 6.588 0.005 . . . . . . A 19 GLN HE22 . 34866 1 160 . 1 . 1 21 21 GLN CA C 13 56.644 0.017 . . . . . . A 19 GLN CA . 34866 1 161 . 1 . 1 21 21 GLN CB C 13 25.894 0.011 . . . . . . A 19 GLN CB . 34866 1 162 . 1 . 1 21 21 GLN N N 15 109.082 0.020 . . . . . . A 19 GLN N . 34866 1 163 . 1 . 1 22 22 VAL H H 1 8.661 0.005 . . . . . . A 20 VAL H . 34866 1 164 . 1 . 1 22 22 VAL HA H 1 3.437 0.003 . . . . . . A 20 VAL HA . 34866 1 165 . 1 . 1 22 22 VAL HB H 1 2.169 0.005 . . . . . . A 20 VAL HB . 34866 1 166 . 1 . 1 22 22 VAL HG11 H 1 0.809 0.002 . . . . . . A 20 VAL HG11 . 34866 1 167 . 1 . 1 22 22 VAL HG12 H 1 0.809 0.002 . . . . . . A 20 VAL HG12 . 34866 1 168 . 1 . 1 22 22 VAL HG13 H 1 0.809 0.002 . . . . . . A 20 VAL HG13 . 34866 1 169 . 1 . 1 22 22 VAL HG21 H 1 0.997 0.007 . . . . . . A 20 VAL HG21 . 34866 1 170 . 1 . 1 22 22 VAL HG22 H 1 0.997 0.007 . . . . . . A 20 VAL HG22 . 34866 1 171 . 1 . 1 22 22 VAL HG23 H 1 0.997 0.007 . . . . . . A 20 VAL HG23 . 34866 1 172 . 1 . 1 22 22 VAL CA C 13 65.328 0.090 . . . . . . A 20 VAL CA . 34866 1 173 . 1 . 1 22 22 VAL CB C 13 28.841 0.045 . . . . . . A 20 VAL CB . 34866 1 174 . 1 . 1 22 22 VAL CG1 C 13 18.809 0.098 . . . . . . A 20 VAL CG1 . 34866 1 175 . 1 . 1 22 22 VAL CG2 C 13 22.307 0.019 . . . . . . A 20 VAL CG2 . 34866 1 176 . 1 . 1 22 22 VAL N N 15 120.088 0.006 . . . . . . A 20 VAL N . 34866 1 177 . 1 . 1 23 23 THR H H 1 8.002 0.004 . . . . . . A 21 THR H . 34866 1 178 . 1 . 1 23 23 THR HA H 1 3.893 0.005 . . . . . . A 21 THR HA . 34866 1 179 . 1 . 1 23 23 THR HB H 1 4.221 0.004 . . . . . . A 21 THR HB . 34866 1 180 . 1 . 1 23 23 THR HG21 H 1 1.238 0.002 . . . . . . A 21 THR HG21 . 34866 1 181 . 1 . 1 23 23 THR HG22 H 1 1.238 0.002 . . . . . . A 21 THR HG22 . 34866 1 182 . 1 . 1 23 23 THR HG23 H 1 1.238 0.002 . . . . . . A 21 THR HG23 . 34866 1 183 . 1 . 1 23 23 THR CA C 13 64.330 0.033 . . . . . . A 21 THR CA . 34866 1 184 . 1 . 1 23 23 THR CB C 13 66.052 0.064 . . . . . . A 21 THR CB . 34866 1 185 . 1 . 1 23 23 THR CG2 C 13 19.150 0.024 . . . . . . A 21 THR CG2 . 34866 1 186 . 1 . 1 23 23 THR N N 15 115.893 0.029 . . . . . . A 21 THR N . 34866 1 187 . 1 . 1 24 24 TYR H H 1 8.026 0.005 . . . . . . A 22 TYR H . 34866 1 188 . 1 . 1 24 24 TYR HA H 1 4.299 0.009 . . . . . . A 22 TYR HA . 34866 1 189 . 1 . 1 24 24 TYR HB2 H 1 3.129 0.010 . . . . . . A 22 TYR HB2 . 34866 1 190 . 1 . 1 24 24 TYR HB3 H 1 3.221 0.005 . . . . . . A 22 TYR HB3 . 34866 1 191 . 1 . 1 24 24 TYR HD1 H 1 7.081 0.018 . . . . . . A 22 TYR HD1 . 34866 1 192 . 1 . 1 24 24 TYR HD2 H 1 7.081 0.018 . . . . . . A 22 TYR HD2 . 34866 1 193 . 1 . 1 24 24 TYR HE1 H 1 6.759 0.006 . . . . . . A 22 TYR HE1 . 34866 1 194 . 1 . 1 24 24 TYR HE2 H 1 6.759 0.006 . . . . . . A 22 TYR HE2 . 34866 1 195 . 1 . 1 24 24 TYR CA C 13 58.297 0.030 . . . . . . A 22 TYR CA . 34866 1 196 . 1 . 1 24 24 TYR CB C 13 35.595 0.017 . . . . . . A 22 TYR CB . 34866 1 197 . 1 . 1 24 24 TYR N N 15 122.835 0.025 . . . . . . A 22 TYR N . 34866 1 198 . 1 . 1 25 25 LEU H H 1 8.805 0.005 . . . . . . A 23 LEU H . 34866 1 199 . 1 . 1 25 25 LEU HA H 1 3.849 0.006 . . . . . . A 23 LEU HA . 34866 1 200 . 1 . 1 25 25 LEU HB2 H 1 1.273 0.006 . . . . . . A 23 LEU HB2 . 34866 1 201 . 1 . 1 25 25 LEU HB3 H 1 1.457 0.004 . . . . . . A 23 LEU HB3 . 34866 1 202 . 1 . 1 25 25 LEU HD11 H 1 0.917 0.003 . . . . . . A 23 LEU HD11 . 34866 1 203 . 1 . 1 25 25 LEU HD12 H 1 0.917 0.003 . . . . . . A 23 LEU HD12 . 34866 1 204 . 1 . 1 25 25 LEU HD13 H 1 0.917 0.003 . . . . . . A 23 LEU HD13 . 34866 1 205 . 1 . 1 25 25 LEU HD21 H 1 1.022 0.001 . . . . . . A 23 LEU HD21 . 34866 1 206 . 1 . 1 25 25 LEU HD22 H 1 1.022 0.001 . . . . . . A 23 LEU HD22 . 34866 1 207 . 1 . 1 25 25 LEU HD23 H 1 1.022 0.001 . . . . . . A 23 LEU HD23 . 34866 1 208 . 1 . 1 25 25 LEU CA C 13 55.122 0.000 . . . . . . A 23 LEU CA . 34866 1 209 . 1 . 1 25 25 LEU CB C 13 40.584 0.000 . . . . . . A 23 LEU CB . 34866 1 210 . 1 . 1 25 25 LEU N N 15 121.094 0.026 . . . . . . A 23 LEU N . 34866 1 211 . 1 . 1 26 26 GLN H H 1 9.102 0.004 . . . . . . A 24 GLN H . 34866 1 212 . 1 . 1 26 26 GLN HA H 1 3.920 0.007 . . . . . . A 24 GLN HA . 34866 1 213 . 1 . 1 26 26 GLN HB2 H 1 2.267 0.007 . . . . . . A 24 GLN HB2 . 34866 1 214 . 1 . 1 26 26 GLN HB3 H 1 1.955 0.001 . . . . . . A 24 GLN HB3 . 34866 1 215 . 1 . 1 26 26 GLN HG2 H 1 2.619 0.002 . . . . . . A 24 GLN HG2 . 34866 1 216 . 1 . 1 26 26 GLN HE21 H 1 6.705 0.005 . . . . . . A 24 GLN HE21 . 34866 1 217 . 1 . 1 26 26 GLN HE22 H 1 7.145 0.005 . . . . . . A 24 GLN HE22 . 34866 1 218 . 1 . 1 26 26 GLN CA C 13 56.741 0.046 . . . . . . A 24 GLN CA . 34866 1 219 . 1 . 1 26 26 GLN CB C 13 25.466 0.039 . . . . . . A 24 GLN CB . 34866 1 220 . 1 . 1 26 26 GLN CG C 13 32.221 0.031 . . . . . . A 24 GLN CG . 34866 1 221 . 1 . 1 26 26 GLN N N 15 117.934 2.506 . . . . . . A 24 GLN N . 34866 1 222 . 1 . 1 26 26 GLN NE2 N 15 110.409 0.034 . . . . . . A 24 GLN NE2 . 34866 1 223 . 1 . 1 27 27 ALA H H 1 7.579 0.004 . . . . . . A 25 ALA H . 34866 1 224 . 1 . 1 27 27 ALA HA H 1 4.186 0.005 . . . . . . A 25 ALA HA . 34866 1 225 . 1 . 1 27 27 ALA HB1 H 1 1.450 0.006 . . . . . . A 25 ALA HB1 . 34866 1 226 . 1 . 1 27 27 ALA HB2 H 1 1.450 0.006 . . . . . . A 25 ALA HB2 . 34866 1 227 . 1 . 1 27 27 ALA HB3 H 1 1.450 0.006 . . . . . . A 25 ALA HB3 . 34866 1 228 . 1 . 1 27 27 ALA CA C 13 52.171 0.036 . . . . . . A 25 ALA CA . 34866 1 229 . 1 . 1 27 27 ALA CB C 13 14.788 0.061 . . . . . . A 25 ALA CB . 34866 1 230 . 1 . 1 27 27 ALA N N 15 122.156 0.020 . . . . . . A 25 ALA N . 34866 1 231 . 1 . 1 28 28 LYS HA H 1 4.038 0.000 . . . . . . A 26 LYS HA . 34866 1 232 . 1 . 1 28 28 LYS HB2 H 1 1.655 0.000 . . . . . . A 26 LYS HB2 . 34866 1 233 . 1 . 1 28 28 LYS HB3 H 1 1.783 0.000 . . . . . . A 26 LYS HB3 . 34866 1 234 . 1 . 1 28 28 LYS HG2 H 1 1.294 0.000 . . . . . . A 26 LYS HG2 . 34866 1 235 . 1 . 1 28 28 LYS HG3 H 1 1.443 0.000 . . . . . . A 26 LYS HG3 . 34866 1 236 . 1 . 1 28 28 LYS HD2 H 1 2.086 0.000 . . . . . . A 26 LYS HD2 . 34866 1 237 . 1 . 1 29 29 VAL H H 1 8.513 0.003 . . . . . . A 27 VAL H . 34866 1 238 . 1 . 1 29 29 VAL HA H 1 3.344 0.004 . . . . . . A 27 VAL HA . 34866 1 239 . 1 . 1 29 29 VAL HB H 1 2.087 0.004 . . . . . . A 27 VAL HB . 34866 1 240 . 1 . 1 29 29 VAL HG11 H 1 0.812 0.001 . . . . . . A 27 VAL HG11 . 34866 1 241 . 1 . 1 29 29 VAL HG12 H 1 0.812 0.001 . . . . . . A 27 VAL HG12 . 34866 1 242 . 1 . 1 29 29 VAL HG13 H 1 0.812 0.001 . . . . . . A 27 VAL HG13 . 34866 1 243 . 1 . 1 29 29 VAL HG21 H 1 0.967 0.003 . . . . . . A 27 VAL HG21 . 34866 1 244 . 1 . 1 29 29 VAL HG22 H 1 0.967 0.003 . . . . . . A 27 VAL HG22 . 34866 1 245 . 1 . 1 29 29 VAL HG23 H 1 0.967 0.003 . . . . . . A 27 VAL HG23 . 34866 1 246 . 1 . 1 29 29 VAL CA C 13 64.806 0.056 . . . . . . A 27 VAL CA . 34866 1 247 . 1 . 1 29 29 VAL CB C 13 29.060 0.090 . . . . . . A 27 VAL CB . 34866 1 248 . 1 . 1 29 29 VAL CG1 C 13 22.403 0.005 . . . . . . A 27 VAL CG1 . 34866 1 249 . 1 . 1 29 29 VAL CG2 C 13 19.077 0.025 . . . . . . A 27 VAL CG2 . 34866 1 250 . 1 . 1 29 29 VAL N N 15 119.074 0.022 . . . . . . A 27 VAL N . 34866 1 251 . 1 . 1 30 30 ALA H H 1 7.816 0.009 . . . . . . A 28 ALA H . 34866 1 252 . 1 . 1 30 30 ALA HA H 1 4.124 0.003 . . . . . . A 28 ALA HA . 34866 1 253 . 1 . 1 30 30 ALA HB1 H 1 1.445 0.005 . . . . . . A 28 ALA HB1 . 34866 1 254 . 1 . 1 30 30 ALA HB2 H 1 1.445 0.005 . . . . . . A 28 ALA HB2 . 34866 1 255 . 1 . 1 30 30 ALA HB3 H 1 1.445 0.005 . . . . . . A 28 ALA HB3 . 34866 1 256 . 1 . 1 30 30 ALA CA C 13 52.307 0.043 . . . . . . A 28 ALA CA . 34866 1 257 . 1 . 1 30 30 ALA CB C 13 15.142 0.074 . . . . . . A 28 ALA CB . 34866 1 258 . 1 . 1 30 30 ALA N N 15 119.624 0.076 . . . . . . A 28 ALA N . 34866 1 259 . 1 . 1 31 31 TYR H H 1 7.764 0.007 . . . . . . A 29 TYR H . 34866 1 260 . 1 . 1 31 31 TYR HA H 1 4.212 0.001 . . . . . . A 29 TYR HA . 34866 1 261 . 1 . 1 31 31 TYR HB2 H 1 3.160 0.003 . . . . . . A 29 TYR HB2 . 34866 1 262 . 1 . 1 31 31 TYR HB3 H 1 3.094 0.002 . . . . . . A 29 TYR HB3 . 34866 1 263 . 1 . 1 31 31 TYR HD1 H 1 7.043 0.007 . . . . . . A 29 TYR HD1 . 34866 1 264 . 1 . 1 31 31 TYR HD2 H 1 7.043 0.007 . . . . . . A 29 TYR HD2 . 34866 1 265 . 1 . 1 31 31 TYR HE1 H 1 6.760 0.000 . . . . . . A 29 TYR HE1 . 34866 1 266 . 1 . 1 31 31 TYR HE2 H 1 6.760 0.000 . . . . . . A 29 TYR HE2 . 34866 1 267 . 1 . 1 31 31 TYR CA C 13 58.143 0.028 . . . . . . A 29 TYR CA . 34866 1 268 . 1 . 1 31 31 TYR CB C 13 35.626 0.041 . . . . . . A 29 TYR CB . 34866 1 269 . 1 . 1 31 31 TYR N N 15 118.348 0.052 . . . . . . A 29 TYR N . 34866 1 270 . 1 . 1 32 32 LEU HA H 1 3.837 0.007 . . . . . . A 30 LEU HA . 34866 1 271 . 1 . 1 32 32 LEU HB2 H 1 1.374 0.000 . . . . . . A 30 LEU HB2 . 34866 1 272 . 1 . 1 32 32 LEU HB3 H 1 1.438 0.000 . . . . . . A 30 LEU HB3 . 34866 1 273 . 1 . 1 32 32 LEU HD11 H 1 0.812 0.000 . . . . . . A 30 LEU HD11 . 34866 1 274 . 1 . 1 32 32 LEU HD12 H 1 0.812 0.000 . . . . . . A 30 LEU HD12 . 34866 1 275 . 1 . 1 32 32 LEU HD13 H 1 0.812 0.000 . . . . . . A 30 LEU HD13 . 34866 1 276 . 1 . 1 32 32 LEU HD21 H 1 0.913 0.000 . . . . . . A 30 LEU HD21 . 34866 1 277 . 1 . 1 32 32 LEU HD22 H 1 0.913 0.000 . . . . . . A 30 LEU HD22 . 34866 1 278 . 1 . 1 32 32 LEU HD23 H 1 0.913 0.000 . . . . . . A 30 LEU HD23 . 34866 1 279 . 1 . 1 32 32 LEU CA C 13 54.815 0.000 . . . . . . A 30 LEU CA . 34866 1 280 . 1 . 1 32 32 LEU CB C 13 40.605 0.000 . . . . . . A 30 LEU CB . 34866 1 281 . 1 . 1 33 33 GLU H H 1 8.767 0.005 . . . . . . A 31 GLU H . 34866 1 282 . 1 . 1 33 33 GLU HA H 1 3.966 0.006 . . . . . . A 31 GLU HA . 34866 1 283 . 1 . 1 33 33 GLU HB2 H 1 2.112 0.003 . . . . . . A 31 GLU HB2 . 34866 1 284 . 1 . 1 33 33 GLU HB3 H 1 1.999 0.000 . . . . . . A 31 GLU HB3 . 34866 1 285 . 1 . 1 33 33 GLU HG2 H 1 2.529 0.000 . . . . . . A 31 GLU HG2 . 34866 1 286 . 1 . 1 33 33 GLU CA C 13 56.567 0.000 . . . . . . A 31 GLU CA . 34866 1 287 . 1 . 1 33 33 GLU CB C 13 26.930 0.008 . . . . . . A 31 GLU CB . 34866 1 288 . 1 . 1 33 33 GLU N N 15 118.350 0.025 . . . . . . A 31 GLU N . 34866 1 289 . 1 . 1 34 34 LYS H H 1 8.424 0.009 . . . . . . A 32 LYS H . 34866 1 290 . 1 . 1 34 34 LYS HA H 1 4.304 0.000 . . . . . . A 32 LYS HA . 34866 1 291 . 1 . 1 34 34 LYS HB2 H 1 2.008 0.000 . . . . . . A 32 LYS HB2 . 34866 1 292 . 1 . 1 34 34 LYS HB3 H 1 2.120 0.000 . . . . . . A 32 LYS HB3 . 34866 1 293 . 1 . 1 34 34 LYS CA C 13 56.458 0.000 . . . . . . A 32 LYS CA . 34866 1 294 . 1 . 1 34 34 LYS CB C 13 29.280 0.000 . . . . . . A 32 LYS CB . 34866 1 295 . 1 . 1 34 34 LYS N N 15 121.177 0.028 . . . . . . A 32 LYS N . 34866 1 296 . 1 . 1 35 35 LEU H H 1 7.691 0.004 . . . . . . A 33 LEU H . 34866 1 297 . 1 . 1 35 35 LEU HA H 1 3.997 0.017 . . . . . . A 33 LEU HA . 34866 1 298 . 1 . 1 35 35 LEU HB2 H 1 1.594 0.000 . . . . . . A 33 LEU HB2 . 34866 1 299 . 1 . 1 35 35 LEU HB3 H 1 1.892 0.000 . . . . . . A 33 LEU HB3 . 34866 1 300 . 1 . 1 35 35 LEU HG H 1 1.398 0.019 . . . . . . A 33 LEU HG . 34866 1 301 . 1 . 1 35 35 LEU HD11 H 1 0.817 0.000 . . . . . . A 33 LEU HD11 . 34866 1 302 . 1 . 1 35 35 LEU HD12 H 1 0.817 0.000 . . . . . . A 33 LEU HD12 . 34866 1 303 . 1 . 1 35 35 LEU HD13 H 1 0.817 0.000 . . . . . . A 33 LEU HD13 . 34866 1 304 . 1 . 1 35 35 LEU HD21 H 1 0.907 0.000 . . . . . . A 33 LEU HD21 . 34866 1 305 . 1 . 1 35 35 LEU HD22 H 1 0.907 0.000 . . . . . . A 33 LEU HD22 . 34866 1 306 . 1 . 1 35 35 LEU HD23 H 1 0.907 0.000 . . . . . . A 33 LEU HD23 . 34866 1 307 . 1 . 1 35 35 LEU CA C 13 54.302 0.023 . . . . . . A 33 LEU CA . 34866 1 308 . 1 . 1 35 35 LEU CB C 13 39.129 0.027 . . . . . . A 33 LEU CB . 34866 1 309 . 1 . 1 35 35 LEU CG C 13 23.873 0.072 . . . . . . A 33 LEU CG . 34866 1 310 . 1 . 1 35 35 LEU CD1 C 13 20.828 0.029 . . . . . . A 33 LEU CD1 . 34866 1 311 . 1 . 1 35 35 LEU CD2 C 13 22.028 0.024 . . . . . . A 33 LEU CD2 . 34866 1 312 . 1 . 1 35 35 LEU N N 15 119.152 0.039 . . . . . . A 33 LEU N . 34866 1 313 . 1 . 1 36 36 ASP H H 1 8.013 0.004 . . . . . . A 34 ASP H . 34866 1 314 . 1 . 1 36 36 ASP HA H 1 4.358 0.015 . . . . . . A 34 ASP HA . 34866 1 315 . 1 . 1 36 36 ASP HB2 H 1 2.612 0.002 . . . . . . A 34 ASP HB2 . 34866 1 316 . 1 . 1 36 36 ASP CA C 13 53.730 0.048 . . . . . . A 34 ASP CA . 34866 1 317 . 1 . 1 36 36 ASP CB C 13 38.782 0.073 . . . . . . A 34 ASP CB . 34866 1 318 . 1 . 1 36 36 ASP N N 15 119.253 0.046 . . . . . . A 34 ASP N . 34866 1 319 . 1 . 1 37 37 ALA H H 1 7.911 0.009 . . . . . . A 35 ALA H . 34866 1 320 . 1 . 1 37 37 ALA HA H 1 4.056 0.001 . . . . . . A 35 ALA HA . 34866 1 321 . 1 . 1 37 37 ALA HB1 H 1 1.395 0.001 . . . . . . A 35 ALA HB1 . 34866 1 322 . 1 . 1 37 37 ALA HB2 H 1 1.395 0.001 . . . . . . A 35 ALA HB2 . 34866 1 323 . 1 . 1 37 37 ALA HB3 H 1 1.395 0.001 . . . . . . A 35 ALA HB3 . 34866 1 324 . 1 . 1 37 37 ALA CA C 13 51.559 0.042 . . . . . . A 35 ALA CA . 34866 1 325 . 1 . 1 37 37 ALA CB C 13 15.708 0.042 . . . . . . A 35 ALA CB . 34866 1 326 . 1 . 1 37 37 ALA N N 15 120.990 0.039 . . . . . . A 35 ALA N . 34866 1 327 . 1 . 1 38 38 LEU HB2 H 1 1.736 0.005 . . . . . . A 36 LEU HB2 . 34866 1 328 . 1 . 1 38 38 LEU HB3 H 1 1.838 0.000 . . . . . . A 36 LEU HB3 . 34866 1 329 . 1 . 1 39 39 ILE H H 1 7.914 0.006 . . . . . . A 37 ILE H . 34866 1 330 . 1 . 1 39 39 ILE HA H 1 3.829 0.002 . . . . . . A 37 ILE HA . 34866 1 331 . 1 . 1 39 39 ILE HB H 1 1.931 0.003 . . . . . . A 37 ILE HB . 34866 1 332 . 1 . 1 39 39 ILE HG12 H 1 1.527 0.001 . . . . . . A 37 ILE HG12 . 34866 1 333 . 1 . 1 39 39 ILE HG13 H 1 1.159 0.002 . . . . . . A 37 ILE HG13 . 34866 1 334 . 1 . 1 39 39 ILE HG21 H 1 0.836 0.001 . . . . . . A 37 ILE HG21 . 34866 1 335 . 1 . 1 39 39 ILE HG22 H 1 0.836 0.001 . . . . . . A 37 ILE HG22 . 34866 1 336 . 1 . 1 39 39 ILE HG23 H 1 0.836 0.001 . . . . . . A 37 ILE HG23 . 34866 1 337 . 1 . 1 39 39 ILE HD11 H 1 0.789 0.002 . . . . . . A 37 ILE HD11 . 34866 1 338 . 1 . 1 39 39 ILE HD12 H 1 0.789 0.002 . . . . . . A 37 ILE HD12 . 34866 1 339 . 1 . 1 39 39 ILE HD13 H 1 0.789 0.002 . . . . . . A 37 ILE HD13 . 34866 1 340 . 1 . 1 39 39 ILE CA C 13 60.494 0.029 . . . . . . A 37 ILE CA . 34866 1 341 . 1 . 1 39 39 ILE CB C 13 35.302 0.019 . . . . . . A 37 ILE CB . 34866 1 342 . 1 . 1 39 39 ILE CG1 C 13 25.565 0.036 . . . . . . A 37 ILE CG1 . 34866 1 343 . 1 . 1 39 39 ILE CG2 C 13 14.827 0.018 . . . . . . A 37 ILE CG2 . 34866 1 344 . 1 . 1 39 39 ILE CD1 C 13 10.316 0.028 . . . . . . A 37 ILE CD1 . 34866 1 345 . 1 . 1 39 39 ILE N N 15 120.905 0.078 . . . . . . A 37 ILE N . 34866 1 346 . 1 . 1 40 40 GLN H H 1 8.276 0.007 . . . . . . A 38 GLN H . 34866 1 347 . 1 . 1 40 40 GLN HA H 1 4.132 0.007 . . . . . . A 38 GLN HA . 34866 1 348 . 1 . 1 40 40 GLN HB2 H 1 1.940 0.002 . . . . . . A 38 GLN HB2 . 34866 1 349 . 1 . 1 40 40 GLN HB3 H 1 2.100 0.007 . . . . . . A 38 GLN HB3 . 34866 1 350 . 1 . 1 40 40 GLN HG2 H 1 2.386 0.004 . . . . . . A 38 GLN HG2 . 34866 1 351 . 1 . 1 40 40 GLN HE21 H 1 6.744 0.004 . . . . . . A 38 GLN HE21 . 34866 1 352 . 1 . 1 40 40 GLN HE22 H 1 7.613 0.004 . . . . . . A 38 GLN HE22 . 34866 1 353 . 1 . 1 40 40 GLN CA C 13 54.385 0.028 . . . . . . A 38 GLN CA . 34866 1 354 . 1 . 1 40 40 GLN CB C 13 25.868 0.061 . . . . . . A 38 GLN CB . 34866 1 355 . 1 . 1 40 40 GLN CG C 13 30.899 0.052 . . . . . . A 38 GLN CG . 34866 1 356 . 1 . 1 40 40 GLN N N 15 118.933 2.716 . . . . . . A 38 GLN N . 34866 1 357 . 1 . 1 40 40 GLN NE2 N 15 113.168 0.012 . . . . . . A 38 GLN NE2 . 34866 1 358 . 1 . 1 41 41 SER H H 1 7.993 0.004 . . . . . . A 39 SER H . 34866 1 359 . 1 . 1 41 41 SER HA H 1 4.281 0.005 . . . . . . A 39 SER HA . 34866 1 360 . 1 . 1 41 41 SER HB2 H 1 3.893 0.004 . . . . . . A 39 SER HB2 . 34866 1 361 . 1 . 1 41 41 SER CA C 13 56.857 0.025 . . . . . . A 39 SER CA . 34866 1 362 . 1 . 1 41 41 SER CB C 13 60.794 0.046 . . . . . . A 39 SER CB . 34866 1 363 . 1 . 1 41 41 SER N N 15 115.279 0.040 . . . . . . A 39 SER N . 34866 1 364 . 1 . 1 42 42 LYS H H 1 7.820 0.009 . . . . . . A 40 LYS H . 34866 1 365 . 1 . 1 42 42 LYS HA H 1 4.248 0.000 . . . . . . A 40 LYS HA . 34866 1 366 . 1 . 1 42 42 LYS HB2 H 1 1.647 0.000 . . . . . . A 40 LYS HB2 . 34866 1 367 . 1 . 1 42 42 LYS HB3 H 1 1.745 0.000 . . . . . . A 40 LYS HB3 . 34866 1 368 . 1 . 1 42 42 LYS CA C 13 54.031 0.042 . . . . . . A 40 LYS CA . 34866 1 369 . 1 . 1 42 42 LYS CB C 13 29.986 0.000 . . . . . . A 40 LYS CB . 34866 1 370 . 1 . 1 42 42 LYS CG C 13 21.173 0.000 . . . . . . A 40 LYS CG . 34866 1 371 . 1 . 1 42 42 LYS CD C 13 24.348 0.023 . . . . . . A 40 LYS CD . 34866 1 372 . 1 . 1 42 42 LYS CE C 13 39.201 0.000 . . . . . . A 40 LYS CE . 34866 1 373 . 1 . 1 42 42 LYS N N 15 121.688 0.025 . . . . . . A 40 LYS N . 34866 1 374 . 1 . 1 43 43 LYS H H 1 7.925 0.005 . . . . . . A 41 LYS H . 34866 1 375 . 1 . 1 43 43 LYS HA H 1 4.274 0.000 . . . . . . A 41 LYS HA . 34866 1 376 . 1 . 1 43 43 LYS HB2 H 1 1.788 0.000 . . . . . . A 41 LYS HB2 . 34866 1 377 . 1 . 1 43 43 LYS HB3 H 1 1.706 0.000 . . . . . . A 41 LYS HB3 . 34866 1 378 . 1 . 1 43 43 LYS CA C 13 53.553 0.000 . . . . . . A 41 LYS CA . 34866 1 379 . 1 . 1 43 43 LYS CB C 13 30.414 0.000 . . . . . . A 41 LYS CB . 34866 1 380 . 1 . 1 43 43 LYS N N 15 120.643 0.025 . . . . . . A 41 LYS N . 34866 1 381 . 1 . 1 44 44 SER H H 1 8.167 0.008 . . . . . . A 42 SER H . 34866 1 382 . 1 . 1 44 44 SER HA H 1 4.686 0.008 . . . . . . A 42 SER HA . 34866 1 383 . 1 . 1 44 44 SER HB2 H 1 3.781 0.000 . . . . . . A 42 SER HB2 . 34866 1 384 . 1 . 1 44 44 SER HB3 H 1 4.273 0.000 . . . . . . A 42 SER HB3 . 34866 1 385 . 1 . 1 44 44 SER CA C 13 53.804 0.000 . . . . . . A 42 SER CA . 34866 1 386 . 1 . 1 44 44 SER CB C 13 60.512 0.000 . . . . . . A 42 SER CB . 34866 1 387 . 1 . 1 44 44 SER N N 15 117.869 0.052 . . . . . . A 42 SER N . 34866 1 388 . 1 . 1 45 45 PRO HA H 1 4.456 0.003 . . . . . . A 43 PRO HA . 34866 1 389 . 1 . 1 45 45 PRO HB2 H 1 2.255 0.004 . . . . . . A 43 PRO HB2 . 34866 1 390 . 1 . 1 45 45 PRO HB3 H 1 1.879 0.004 . . . . . . A 43 PRO HB3 . 34866 1 391 . 1 . 1 45 45 PRO HG2 H 1 1.964 0.006 . . . . . . A 43 PRO HG2 . 34866 1 392 . 1 . 1 45 45 PRO HD2 H 1 3.669 0.001 . . . . . . A 43 PRO HD2 . 34866 1 393 . 1 . 1 45 45 PRO HD3 H 1 3.758 0.010 . . . . . . A 43 PRO HD3 . 34866 1 394 . 1 . 1 45 45 PRO CA C 13 60.574 0.016 . . . . . . A 43 PRO CA . 34866 1 395 . 1 . 1 45 45 PRO CB C 13 29.460 0.029 . . . . . . A 43 PRO CB . 34866 1 396 . 1 . 1 45 45 PRO CG C 13 24.622 0.017 . . . . . . A 43 PRO CG . 34866 1 397 . 1 . 1 45 45 PRO CD C 13 48.098 0.033 . . . . . . A 43 PRO CD . 34866 1 398 . 1 . 1 46 46 THR H H 1 8.170 0.009 . . . . . . A 44 THR H . 34866 1 399 . 1 . 1 46 46 THR HA H 1 4.201 0.003 . . . . . . A 44 THR HA . 34866 1 400 . 1 . 1 46 46 THR HB H 1 4.088 0.001 . . . . . . A 44 THR HB . 34866 1 401 . 1 . 1 46 46 THR HG21 H 1 1.152 0.002 . . . . . . A 44 THR HG21 . 34866 1 402 . 1 . 1 46 46 THR HG22 H 1 1.152 0.002 . . . . . . A 44 THR HG22 . 34866 1 403 . 1 . 1 46 46 THR HG23 H 1 1.152 0.002 . . . . . . A 44 THR HG23 . 34866 1 404 . 1 . 1 46 46 THR CA C 13 59.422 0.044 . . . . . . A 44 THR CA . 34866 1 405 . 1 . 1 46 46 THR CB C 13 67.090 0.031 . . . . . . A 44 THR CB . 34866 1 406 . 1 . 1 46 46 THR CG2 C 13 19.032 0.022 . . . . . . A 44 THR CG2 . 34866 1 407 . 1 . 1 46 46 THR N N 15 115.001 0.014 . . . . . . A 44 THR N . 34866 1 408 . 1 . 1 47 47 LYS H H 1 8.263 0.010 . . . . . . A 45 LYS H . 34866 1 409 . 1 . 1 47 47 LYS HA H 1 4.261 0.000 . . . . . . A 45 LYS HA . 34866 1 410 . 1 . 1 47 47 LYS HB2 H 1 1.670 0.000 . . . . . . A 45 LYS HB2 . 34866 1 411 . 1 . 1 47 47 LYS HB3 H 1 1.761 0.000 . . . . . . A 45 LYS HB3 . 34866 1 412 . 1 . 1 47 47 LYS CA C 13 53.496 0.000 . . . . . . A 45 LYS CA . 34866 1 413 . 1 . 1 47 47 LYS CB C 13 30.330 0.000 . . . . . . A 45 LYS CB . 34866 1 414 . 1 . 1 47 47 LYS N N 15 124.388 0.101 . . . . . . A 45 LYS N . 34866 1 415 . 1 . 1 48 48 LYS HA H 1 4.255 0.001 . . . . . . A 46 LYS HA . 34866 1 416 . 1 . 1 48 48 LYS HB2 H 1 1.657 0.003 . . . . . . A 46 LYS HB2 . 34866 1 417 . 1 . 1 48 48 LYS HB3 H 1 1.743 0.000 . . . . . . A 46 LYS HB3 . 34866 1 418 . 1 . 1 48 48 LYS CA C 13 53.467 0.000 . . . . . . A 46 LYS CA . 34866 1 419 . 1 . 1 48 48 LYS CB C 13 30.303 0.000 . . . . . . A 46 LYS CB . 34866 1 420 . 1 . 1 49 49 LYS H H 1 8.236 0.012 . . . . . . A 47 LYS H . 34866 1 421 . 1 . 1 49 49 LYS HA H 1 4.217 0.010 . . . . . . A 47 LYS HA . 34866 1 422 . 1 . 1 49 49 LYS HB2 H 1 1.702 0.001 . . . . . . A 47 LYS HB2 . 34866 1 423 . 1 . 1 49 49 LYS CA C 13 53.527 0.000 . . . . . . A 47 LYS CA . 34866 1 424 . 1 . 1 49 49 LYS CB C 13 30.524 0.001 . . . . . . A 47 LYS CB . 34866 1 425 . 1 . 1 49 49 LYS N N 15 123.201 0.029 . . . . . . A 47 LYS N . 34866 1 426 . 1 . 1 50 50 ARG H H 1 8.326 0.010 . . . . . . A 48 ARG H . 34866 1 427 . 1 . 1 50 50 ARG HA H 1 4.249 0.004 . . . . . . A 48 ARG HA . 34866 1 428 . 1 . 1 50 50 ARG HB2 H 1 1.795 0.006 . . . . . . A 48 ARG HB2 . 34866 1 429 . 1 . 1 50 50 ARG HB3 H 1 1.687 0.013 . . . . . . A 48 ARG HB3 . 34866 1 430 . 1 . 1 50 50 ARG HG2 H 1 1.580 0.000 . . . . . . A 48 ARG HG2 . 34866 1 431 . 1 . 1 50 50 ARG HD2 H 1 3.136 0.001 . . . . . . A 48 ARG HD2 . 34866 1 432 . 1 . 1 50 50 ARG CA C 13 53.507 0.026 . . . . . . A 48 ARG CA . 34866 1 433 . 1 . 1 50 50 ARG CB C 13 28.370 0.044 . . . . . . A 48 ARG CB . 34866 1 434 . 1 . 1 50 50 ARG CG C 13 24.362 0.069 . . . . . . A 48 ARG CG . 34866 1 435 . 1 . 1 50 50 ARG CD C 13 40.682 0.028 . . . . . . A 48 ARG CD . 34866 1 436 . 1 . 1 50 50 ARG N N 15 123.515 0.020 . . . . . . A 48 ARG N . 34866 1 437 . 1 . 1 51 51 LYS H H 1 7.892 0.009 . . . . . . A 49 LYS H . 34866 1 438 . 1 . 1 51 51 LYS HA H 1 4.031 0.000 . . . . . . A 49 LYS HA . 34866 1 439 . 1 . 1 51 51 LYS HB2 H 1 1.670 0.000 . . . . . . A 49 LYS HB2 . 34866 1 440 . 1 . 1 51 51 LYS CA C 13 55.314 0.000 . . . . . . A 49 LYS CA . 34866 1 441 . 1 . 1 51 51 LYS CB C 13 30.927 0.000 . . . . . . A 49 LYS CB . 34866 1 442 . 1 . 1 51 51 LYS N N 15 127.596 0.018 . . . . . . A 49 LYS N . 34866 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 34866 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #SPECTRUM N15NOESY N H HN 1 122.861 9.098 8.027 1 U 1.019000E+07 0.000000E+00 a 0 391 438 392 2 122.165 9.100 7.578 1 U 5.781000E+07 0.000000E+00 a 0 456 438 457 3 121.100 9.100 8.804 1 U 2.829000E+07 0.000000E+00 a 0 415 438 416 4 118.782 9.100 9.100 1 U 2.074000E+08 0.000000E+00 a 0 437 438 438 5 110.374 9.103 7.144 1 U 9.516000E+06 0.000000E+00 a 0 451 438 453 6 122.950 8.810 8.663 1 U 3.286000E+07 0.000000E+00 a 0 142 165 143 7 122.179 8.807 7.579 1 U 1.147000E+07 0.000000E+00 a 0 456 416 457 8 120.495 8.811 7.816 1 U 5.501000E+07 0.000000E+00 a 0 181 165 182 9 119.135 8.811 8.811 1 U 3.510000E+08 0.000000E+00 a 0 164 165 165 10 122.829 8.801 8.027 1 U 4.004000E+07 0.000000E+00 a 0 391 416 392 11 121.097 8.802 8.803 1 U 1.011000E+08 0.000000E+00 a 0 415 416 416 12 118.791 8.805 9.100 1 U 3.889000E+07 0.000000E+00 a 0 0 0 0 13 118.895 8.801 8.625 1 U 1.630000E+07 0.000000E+00 a 0 0 0 0 14 115.913 8.796 7.999 1 U 1.209000E+07 0.000000E+00 a 0 377 416 378 15 120.261 8.763 8.275 1 U 2.187000E+07 0.000000E+00 a 0 0 0 696 16 119.714 8.763 7.536 1 U 1.595000E+07 0.000000E+00 a 0 198 0 199 17 118.364 8.763 8.763 1 U 1.959000E+08 0.000000E+00 a 0 565 566 566 18 122.780 8.675 8.027 1 U 1.085000E+07 0.000000E+00 a 0 0 360 392 19 122.947 8.657 8.663 1 U 1.548000E+08 0.000000E+00 a 0 142 143 143 20 121.525 8.655 8.038 1 U 5.630000E+07 0.000000E+00 a 0 340 360 341 21 120.090 8.659 8.663 1 U 1.378000E+08 0.000000E+00 a 0 359 360 360 22 119.127 8.657 8.810 1 U 6.132000E+07 0.000000E+00 a 0 0 0 165 23 115.904 8.660 7.999 1 U 5.587000E+07 0.000000E+00 a 0 377 360 378 24 121.027 8.624 8.096 1 U 3.827000E+07 0.000000E+00 a 0 112 132 113 25 120.474 8.630 7.818 1 U 2.146000E+07 0.000000E+00 a 0 0 132 182 26 118.935 8.623 8.622 1 U 5.077000E+08 0.000000E+00 a 0 131 132 132 27 118.884 8.614 8.456 1 U 1.552000E+07 0.000000E+00 a 0 0 0 0 28 118.408 8.614 7.722 1 U 6.202000E+07 0.000000E+00 a 0 321 305 322 29 121.573 8.595 8.502 1 U 4.059000E+07 0.000000E+00 a 0 282 305 283 30 119.240 8.601 7.829 1 U 2.004000E+07 0.000000E+00 a 0 0 0 0 31 122.168 8.511 7.578 1 U 1.406000E+07 0.000000E+00 a 0 0 492 457 32 121.573 8.503 8.502 1 U 1.246000E+08 0.000000E+00 a 0 282 283 283 33 121.493 8.503 8.037 1 U 1.074000E+07 0.000000E+00 a 0 0 0 0 34 119.648 8.511 7.813 1 U 6.719000E+07 0.000000E+00 a 0 0 0 0 35 119.397 8.503 7.824 1 U 8.005000E+07 0.000000E+00 a 0 0 0 0 36 119.086 8.511 8.513 1 U 1.278000E+08 0.000000E+00 a 0 491 492 492 37 118.395 8.510 7.724 1 U 1.747000E+07 0.000000E+00 a 0 0 283 322 39 119.178 8.446 7.688 1 U 2.064000E+07 0.000000E+00 a 0 607 583 608 40 118.746 8.444 8.449 1 U 2.373000E+08 0.000000E+00 a 0 0 0 0 42 105.606 8.445 7.605 1 U 1.986000E+07 0.000000E+00 a 0 54 45 55 43 105.609 8.446 6.512 1 U 1.435000E+07 0.000000E+00 a 0 54 45 56 44 122.949 8.426 8.662 1 U 9.634000E+06 0.000000E+00 a 0 0 0 0 45 121.197 8.423 8.418 1 U 8.369000E+07 0.000000E+00 a 0 582 583 583 46 120.491 8.423 7.818 1 U 7.041000E+07 0.000000E+00 a 0 0 0 0 47 119.906 8.427 8.428 1 U 1.106000E+08 0.000000E+00 a 0 44 45 45 48 119.140 8.427 8.811 1 U 2.712000E+07 0.000000E+00 a 0 0 0 0 49 121.075 8.362 8.360 1 U 2.360000E+07 0.000000E+00 a 0 0 0 0 56 119.131 8.323 8.811 1 U 1.235000E+07 0.000000E+00 a 0 0 0 0 58 121.276 8.280 8.279 1 U 2.184000E+08 0.000000E+00 a 0 0 0 0 62 120.628 8.270 7.926 1 U 4.410000E+07 0.000000E+00 a 0 750 696 751 63 120.273 8.272 8.273 1 U 6.479000E+08 0.000000E+00 a 0 695 696 696 64 119.472 8.269 7.815 1 U 1.862000E+07 0.000000E+00 a 0 0 0 0 65 118.355 8.271 8.763 1 U 3.726000E+07 0.000000E+00 a 0 565 0 566 66 118.298 8.269 7.762 1 U 3.180000E+07 0.000000E+00 a 0 519 696 520 67 115.289 8.271 7.991 1 U 3.921000E+07 0.000000E+00 a 0 714 696 715 68 113.170 8.273 7.611 1 U 1.050000E+07 0.000000E+00 a 0 709 696 711 75 121.103 8.181 8.649 1 U 9.123000E+06 0.000000E+00 a 0 0 0 0 76 121.092 8.184 8.185 1 U 2.033000E+09 0.000000E+00 a 0 99 100 100 77 121.085 8.188 7.725 1 U 1.072000E+07 0.000000E+00 a 0 0 0 0 79 115.015 8.169 8.166 1 U 1.999000E+08 0.000000E+00 a 0 802 803 803 86 121.036 8.094 8.095 1 U 7.215000E+08 0.000000E+00 a 0 112 113 113 88 118.872 8.096 8.624 1 U 4.232000E+07 0.000000E+00 a 0 0 0 0 91 126.025 8.023 8.023 1 U 3.572000E+08 0.000000E+00 a 0 0 0 0 92 122.859 8.025 8.028 1 U 2.654000E+08 0.000000E+00 a 0 391 392 392 93 121.552 8.033 8.502 1 U 1.170000E+07 0.000000E+00 a 0 0 341 283 94 121.521 8.036 8.037 1 U 2.938000E+08 0.000000E+00 a 0 340 341 341 95 121.089 8.022 8.803 1 U 3.585000E+07 0.000000E+00 a 0 415 392 416 96 119.245 8.046 8.611 1 U 2.666000E+07 0.000000E+00 a 0 0 341 305 97 118.417 8.035 7.724 1 U 8.357000E+07 0.000000E+00 a 0 321 341 322 98 122.153 8.012 7.578 1 U 1.385000E+07 0.000000E+00 a 0 456 392 457 99 121.880 8.002 8.002 1 U 9.886000E+07 0.000000E+00 a 0 0 0 0 100 120.852 8.011 7.694 1 U 2.538000E+07 0.000000E+00 a 0 223 0 224 101 120.096 8.020 8.660 1 U 6.102000E+07 0.000000E+00 a 0 359 341 360 102 119.280 8.011 8.013 1 U 4.827000E+08 0.000000E+00 a 0 629 630 630 103 118.781 8.015 9.101 1 U 1.645000E+07 0.000000E+00 a 0 0 0 0 105 115.862 8.005 8.000 1 U 4.141000E+08 0.000000E+00 a 0 377 378 378 108 120.275 7.932 8.273 1 U 9.360000E+07 0.000000E+00 a 0 0 0 0 111 127.580 7.888 7.887 1 U 2.192000E+09 0.000000E+00 a 0 917 918 918 115 120.909 7.905 7.906 1 U 7.197000E+08 0.000000E+00 a 0 0 0 0 116 120.857 7.895 7.693 1 U 1.450000E+07 0.000000E+00 a 0 0 0 0 117 119.252 7.904 8.013 1 U 8.907000E+07 0.000000E+00 a 0 0 0 0 122 121.562 7.831 8.502 1 U 3.652000E+07 0.000000E+00 a 0 0 0 0 124 119.196 7.827 7.690 1 U 3.444000E+07 0.000000E+00 a 0 0 0 0 125 115.308 7.838 7.991 1 U 2.522000E+07 0.000000E+00 a 0 714 726 715 126 122.171 7.808 7.578 1 U 7.573000E+07 0.000000E+00 a 0 0 0 0 127 121.700 7.815 7.819 1 U 9.296000E+07 0.000000E+00 a 0 725 726 726 128 121.167 7.818 8.417 1 U 2.134000E+07 0.000000E+00 a 0 0 0 0 129 120.209 7.803 8.272 1 U 4.048000E+07 0.000000E+00 a 0 0 0 0 130 119.137 7.816 8.811 1 U 6.308000E+07 0.000000E+00 a 0 0 0 0 131 119.084 7.809 8.512 1 U 5.921000E+07 0.000000E+00 a 0 0 0 492 132 119.322 7.820 7.820 1 U 6.813000E+08 0.000000E+00 a 0 263 264 264 133 118.791 7.807 9.100 1 U 1.588000E+07 0.000000E+00 a 0 0 0 0 134 118.970 7.815 8.621 1 U 2.490000E+07 0.000000E+00 a 0 0 182 132 135 118.832 7.815 8.452 1 U 2.554000E+07 0.000000E+00 a 0 0 0 0 138 118.376 7.779 8.764 1 U 1.657000E+07 0.000000E+00 a 0 0 0 0 142 121.566 7.714 8.502 1 U 1.545000E+07 0.000000E+00 a 0 282 322 283 143 121.529 7.724 8.039 1 U 6.784000E+07 0.000000E+00 a 0 340 322 341 144 119.280 7.722 8.609 1 U 6.153000E+07 0.000000E+00 a 0 0 322 305 145 118.403 7.725 7.723 1 U 3.207000E+08 0.000000E+00 a 0 321 322 322 146 115.898 7.721 8.000 1 U 9.891000E+06 0.000000E+00 a 0 377 0 378 147 120.975 7.708 7.898 1 U 1.427000E+07 0.000000E+00 a 0 0 0 0 148 120.855 7.695 7.694 1 U 1.187000E+08 0.000000E+00 a 0 223 224 224 149 119.693 7.696 7.536 1 U 1.967000E+07 0.000000E+00 a 0 198 224 199 150 119.262 7.696 8.012 1 U 5.614000E+07 0.000000E+00 a 0 0 608 630 151 119.244 7.701 7.829 1 U 9.157000E+07 0.000000E+00 a 0 0 0 0 152 119.157 7.691 7.688 1 U 1.052000E+08 0.000000E+00 a 0 607 608 608 153 118.755 7.693 8.449 1 U 4.593000E+07 0.000000E+00 a 0 0 0 0 160 113.161 7.612 7.612 1 U 1.751000E+09 0.000000E+00 a 0 709 711 711 161 113.174 7.612 6.743 1 U 1.015000E+09 0.000000E+00 a 0 709 711 710 164 108.438 7.615 6.730 1 U 1.351000E+07 0.000000E+00 a 0 0 0 0 167 105.724 7.604 6.514 1 U 4.713000E+07 0.000000E+00 a 0 54 55 56 168 105.357 7.607 7.603 1 U 8.719000E+07 0.000000E+00 a 0 0 0 0 169 122.166 7.580 7.578 1 U 3.116000E+08 0.000000E+00 a 0 456 457 457 170 121.672 7.582 7.806 1 U 1.184000E+07 0.000000E+00 a 0 725 0 726 171 119.077 7.581 8.511 1 U 9.929000E+06 0.000000E+00 a 0 0 457 492 172 118.799 7.581 9.101 1 U 5.051000E+07 0.000000E+00 a 0 0 0 0 173 127.090 7.545 7.536 1 U 1.760000E+07 0.000000E+00 a 0 0 0 0 174 127.166 7.547 6.856 1 U 7.932000E+06 0.000000E+00 a 0 0 0 0 177 119.705 7.546 7.536 1 U 7.856000E+07 0.000000E+00 a 0 198 199 199 178 119.260 7.546 8.012 1 U 1.519000E+07 0.000000E+00 a 0 0 0 0 185 120.845 7.541 7.693 1 U 3.075000E+07 0.000000E+00 a 0 223 199 224 186 118.369 7.538 8.764 1 U 4.441000E+07 0.000000E+00 a 0 565 0 566 196 112.598 7.534 7.535 1 U 4.808000E+09 0.000000E+00 a 0 0 0 0 199 112.601 7.534 6.857 1 U 2.206000E+09 0.000000E+00 a 0 0 0 0 204 108.416 7.538 6.822 1 U 5.903000E+06 0.000000E+00 a 0 0 0 0 211 111.269 7.502 7.503 1 U 2.148000E+09 0.000000E+00 a 0 0 0 0 213 111.289 7.502 6.679 1 U 1.026000E+09 0.000000E+00 a 0 0 0 0 220 112.277 7.458 6.779 1 U 6.936000E+07 0.000000E+00 a 0 0 0 0 221 109.051 7.385 7.129 1 U 2.957000E+07 0.000000E+00 a 0 0 0 0 222 109.092 7.377 6.588 1 U 1.761000E+07 0.000000E+00 a 0 0 0 0 228 111.274 7.301 7.299 1 U 1.478000E+09 0.000000E+00 a 0 0 0 0 229 111.314 7.300 6.780 1 U 1.105000E+09 0.000000E+00 a 0 0 0 0 245 110.370 7.143 7.144 1 U 1.062000E+09 0.000000E+00 a 0 451 453 453 246 110.412 7.142 6.704 1 U 7.510000E+08 0.000000E+00 a 0 451 453 452 247 109.045 7.131 7.129 1 U 1.041000E+09 0.000000E+00 a 0 340 355 355 248 109.094 7.130 6.588 1 U 5.854000E+08 0.000000E+00 a 0 340 355 356 255 122.831 7.082 8.026 1 U 3.531000E+07 0.000000E+00 a 0 391 399 392 256 121.095 7.081 8.804 1 U 2.435000E+07 0.000000E+00 a 0 0 0 0 257 120.096 7.042 8.271 1 U 1.611000E+07 0.000000E+00 a 0 0 0 696 258 118.293 7.044 7.760 1 U 2.420000E+07 0.000000E+00 a 0 519 527 520 267 127.166 6.860 7.536 1 U 8.472000E+06 0.000000E+00 a 0 0 0 0 268 125.736 6.860 6.853 1 U 1.458000E+07 0.000000E+00 a 0 0 0 0 269 124.016 6.863 6.858 1 U 1.351000E+07 0.000000E+00 a 0 0 0 0 279 112.603 6.857 7.536 1 U 2.749000E+09 0.000000E+00 a 0 0 0 0 281 112.596 6.857 6.856 1 U 5.504000E+09 0.000000E+00 a 0 0 0 0 294 112.287 6.792 6.793 1 U 2.024000E+08 0.000000E+00 a 0 0 0 0 300 111.294 6.777 7.298 1 U 1.083000E+09 0.000000E+00 a 0 0 0 0 301 111.302 6.777 6.779 1 U 1.996000E+09 0.000000E+00 a 0 0 0 0 305 108.463 6.786 6.779 1 U 9.647000E+06 0.000000E+00 a 0 0 0 0 307 120.185 6.751 8.273 1 U 9.300000E+06 0.000000E+00 a 0 0 0 0 315 113.176 6.744 7.612 1 U 1.140000E+09 0.000000E+00 a 0 0 0 711 316 113.157 6.744 6.743 1 U 2.130000E+09 0.000000E+00 a 0 695 710 710 327 108.409 6.720 6.715 1 U 1.759000E+07 0.000000E+00 a 0 0 0 0 335 111.285 6.681 7.502 1 U 1.403000E+09 0.000000E+00 a 0 0 0 0 337 111.264 6.680 6.679 1 U 1.627000E+09 0.000000E+00 a 0 0 0 0 338 110.411 6.702 7.144 1 U 8.338000E+08 0.000000E+00 a 0 0 0 0 339 110.406 6.702 6.701 1 U 1.170000E+09 0.000000E+00 a 0 437 452 452 356 109.086 6.586 7.129 1 U 7.771000E+08 0.000000E+00 a 0 0 0 0 357 109.067 6.584 6.587 1 U 7.876000E+08 0.000000E+00 a 0 340 356 356 362 118.760 6.514 8.448 1 U 2.557000E+07 0.000000E+00 a 0 0 0 0 363 105.700 6.514 7.604 1 U 6.061000E+07 0.000000E+00 a 0 0 0 0 364 105.386 6.514 6.514 1 U 8.569000E+07 0.000000E+00 a 0 0 0 0 365 124.327 4.702 8.258 1 U 1.494000E+07 0.000000E+00 a 0 816 0 817 366 123.518 4.701 8.322 1 U 6.838000E+07 0.000000E+00 a 0 891 0 892 367 123.205 4.701 8.233 1 U 2.306000E+07 0.000000E+00 a 0 0 0 0 368 122.798 4.704 8.316 1 U 3.223000E+07 0.000000E+00 a 0 0 0 0 369 122.506 4.701 8.489 1 U 1.965000E+07 0.000000E+00 a 0 0 0 0 370 121.707 4.701 7.830 1 U 1.095000E+07 0.000000E+00 a 0 0 0 0 371 121.095 4.703 8.186 1 U 5.055000E+07 0.000000E+00 a 0 0 0 0 372 121.025 4.696 8.096 1 U 1.848000E+07 0.000000E+00 a 0 0 0 0 373 120.926 4.698 7.912 1 U 1.963000E+07 0.000000E+00 a 0 0 0 0 374 120.279 4.704 8.272 1 U 2.106000E+07 0.000000E+00 a 0 0 0 0 375 119.896 4.704 8.427 1 U 4.794000E+07 0.000000E+00 a 0 0 0 0 376 119.695 4.698 8.353 1 U 3.514000E+07 0.000000E+00 a 0 59 0 60 377 118.862 4.705 8.625 1 U 1.449000E+07 0.000000E+00 a 0 0 0 0 378 117.868 4.694 8.166 1 U 4.897000E+07 0.000000E+00 a 0 775 778 776 380 115.018 4.698 8.167 1 U 6.076000E+07 0.000000E+00 a 0 0 0 0 381 113.181 4.701 7.612 1 U 1.337000E+07 0.000000E+00 a 0 0 0 0 382 113.191 4.700 6.743 1 U 1.045000E+07 0.000000E+00 a 0 0 0 0 383 112.600 4.702 7.537 1 U 9.507000E+07 0.000000E+00 a 0 0 0 0 384 112.603 4.702 6.857 1 U 5.541000E+07 0.000000E+00 a 0 0 0 0 385 119.690 4.624 8.354 1 U 3.702000E+07 0.000000E+00 a 0 0 0 0 386 115.023 4.597 8.167 1 U 1.652000E+07 0.000000E+00 a 0 0 0 0 387 121.098 4.542 8.185 1 U 1.078000E+08 0.000000E+00 a 0 99 102 100 388 121.027 4.538 8.097 1 U 1.252000E+08 0.000000E+00 a 0 112 102 113 389 118.873 4.527 8.625 1 U 1.798000E+07 0.000000E+00 a 0 0 0 0 390 122.703 4.448 8.314 1 U 1.971000E+07 0.000000E+00 a 0 0 0 0 391 115.020 4.462 8.166 1 U 6.466000E+07 0.000000E+00 a 0 802 789 803 392 112.602 4.459 7.536 1 U 1.126000E+07 0.000000E+00 a 0 0 0 0 393 122.947 4.381 8.661 1 U 7.380000E+07 0.000000E+00 a 0 142 134 143 394 121.098 4.394 8.187 1 U 1.752000E+07 0.000000E+00 a 0 0 0 0 395 121.028 4.395 8.097 1 U 7.360000E+07 0.000000E+00 a 0 112 115 113 396 120.497 4.384 7.817 1 U 2.165000E+07 0.000000E+00 a 0 0 0 0 397 119.138 4.384 8.810 1 U 3.310000E+07 0.000000E+00 a 0 0 0 0 398 118.860 4.393 8.625 1 U 2.625000E+08 0.000000E+00 a 0 0 0 0 399 120.934 4.359 7.903 1 U 4.974000E+07 0.000000E+00 a 0 642 632 643 400 119.258 4.359 8.013 1 U 9.387000E+07 0.000000E+00 a 0 629 632 630 401 120.268 4.345 8.272 1 U 1.995000E+07 0.000000E+00 a 0 0 0 0 402 119.261 4.338 7.821 1 U 1.654000E+07 0.000000E+00 a 0 263 0 264 403 121.570 4.301 8.503 1 U 1.705000E+07 0.000000E+00 a 0 0 0 0 404 121.088 4.295 8.804 1 U 1.683000E+07 0.000000E+00 a 0 415 394 416 405 118.746 4.299 8.448 1 U 4.675000E+07 0.000000E+00 a 0 0 0 0 406 105.717 4.298 6.512 1 U 1.143000E+07 0.000000E+00 a 0 0 0 0 407 105.497 4.301 7.606 1 U 2.203000E+07 0.000000E+00 a 0 0 0 0 408 126.019 4.289 8.023 1 U 1.564000E+07 0.000000E+00 a 0 0 0 0 409 122.830 4.290 8.026 1 U 8.453000E+07 0.000000E+00 a 0 391 394 392 410 121.725 4.269 7.830 1 U 2.719000E+07 0.000000E+00 a 0 725 717 726 411 117.870 4.273 8.163 1 U 6.164000E+07 0.000000E+00 a 0 775 781 776 412 115.338 4.283 7.991 1 U 8.828000E+07 0.000000E+00 a 0 714 717 715 413 127.582 4.249 7.887 1 U 3.629000E+07 0.000000E+00 a 0 917 894 918 414 123.207 4.256 8.231 1 U 2.257000E+07 0.000000E+00 a 0 866 844 867 415 122.938 4.255 8.661 1 U 3.603000E+07 0.000000E+00 a 0 142 137 143 416 120.925 4.263 7.911 1 U 4.851000E+07 0.000000E+00 a 0 0 0 0 417 120.486 4.255 7.817 1 U 1.829000E+07 0.000000E+00 a 0 0 0 0 418 120.210 4.242 8.270 1 U 2.099000E+07 0.000000E+00 a 0 0 0 0 419 119.134 4.258 8.810 1 U 3.152000E+07 0.000000E+00 a 0 0 0 0 420 118.876 4.255 8.624 1 U 6.247000E+07 0.000000E+00 a 0 0 0 0 421 116.375 4.240 7.902 1 U 1.714000E+07 0.000000E+00 a 0 0 0 0 422 123.528 4.226 8.319 1 U 4.855000E+07 0.000000E+00 a 0 891 869 892 423 122.825 4.222 8.027 1 U 8.162000E+07 0.000000E+00 a 0 391 382 392 424 121.306 4.235 8.279 1 U 2.254000E+07 0.000000E+00 a 0 0 0 0 425 119.885 4.232 8.428 1 U 4.295000E+07 0.000000E+00 a 0 44 0 45 426 118.286 4.215 7.760 1 U 5.857000E+07 0.000000E+00 a 0 519 522 520 427 115.902 4.225 8.000 1 U 1.060000E+08 0.000000E+00 a 0 377 382 378 428 124.331 4.205 8.257 1 U 1.489000E+07 0.000000E+00 a 0 816 805 817 429 122.173 4.193 7.578 1 U 7.969000E+07 0.000000E+00 a 0 456 459 457 430 121.096 4.202 8.185 1 U 2.407000E+08 0.000000E+00 a 0 99 77 100 431 121.103 4.207 8.092 1 U 1.154000E+07 0.000000E+00 a 0 0 0 0 432 118.796 4.197 9.101 1 U 1.609000E+07 0.000000E+00 a 0 0 0 0 433 115.024 4.203 8.161 1 U 1.605000E+07 0.000000E+00 a 0 802 805 803 434 121.523 4.165 8.039 1 U 6.987000E+07 0.000000E+00 a 0 340 343 341 435 121.086 4.177 8.803 1 U 1.516000E+07 0.000000E+00 a 0 0 0 0 436 120.122 4.179 8.662 1 U 1.783000E+07 0.000000E+00 a 0 0 0 0 437 120.669 4.128 7.922 1 U 4.970000E+07 0.000000E+00 a 0 750 0 751 438 120.273 4.136 8.273 1 U 1.234000E+08 0.000000E+00 a 0 0 0 0 439 119.463 4.129 7.813 1 U 1.445000E+08 0.000000E+00 a 0 509 512 510 440 115.308 4.139 7.991 1 U 6.986000E+07 0.000000E+00 a 0 714 698 715 441 113.155 4.129 7.613 1 U 1.230000E+07 0.000000E+00 a 0 709 698 711 442 118.359 4.112 8.763 1 U 3.348000E+07 0.000000E+00 a 0 0 0 0 443 120.867 4.086 7.693 1 U 2.753000E+07 0.000000E+00 a 0 223 201 224 444 119.693 4.090 7.536 1 U 2.821000E+07 0.000000E+00 a 0 198 201 199 445 115.019 4.091 8.166 1 U 1.497000E+07 0.000000E+00 a 0 802 807 803 446 127.592 4.046 7.877 1 U 6.683000E+06 0.000000E+00 a 0 917 0 918 447 122.829 4.050 8.028 1 U 2.295000E+07 0.000000E+00 a 0 0 0 0 448 121.569 4.056 8.502 1 U 5.919000E+07 0.000000E+00 a 0 282 285 283 449 121.532 4.059 8.038 1 U 7.291000E+07 0.000000E+00 a 0 340 324 341 450 121.654 4.044 7.811 1 U 1.400000E+07 0.000000E+00 a 0 725 0 726 451 120.945 4.065 7.900 1 U 1.109000E+08 0.000000E+00 a 0 0 0 0 452 120.108 4.061 8.662 1 U 1.966000E+07 0.000000E+00 a 0 0 0 0 453 118.405 4.047 7.723 1 U 1.309000E+08 0.000000E+00 a 0 519 324 322 454 115.901 4.053 8.000 1 U 4.674000E+07 0.000000E+00 a 0 0 0 0 455 109.081 4.059 7.129 1 U 1.029000E+07 0.000000E+00 a 0 0 0 0 456 122.165 4.041 7.579 1 U 1.906000E+07 0.000000E+00 a 0 456 0 457 457 119.216 4.037 8.611 1 U 9.562000E+07 0.000000E+00 a 0 304 285 305 458 119.083 4.038 8.512 1 U 2.084000E+07 0.000000E+00 a 0 491 469 492 459 119.234 4.026 7.828 1 U 1.840000E+08 0.000000E+00 a 0 263 241 264 460 119.153 4.021 7.691 1 U 4.232000E+07 0.000000E+00 a 0 607 610 608 461 111.273 4.034 7.298 1 U 1.428000E+07 0.000000E+00 a 0 0 0 0 462 111.297 4.034 6.778 1 U 1.218000E+07 0.000000E+00 a 0 0 0 0 463 120.844 3.991 7.693 1 U 4.185000E+07 0.000000E+00 a 0 223 226 224 464 119.254 3.987 8.013 1 U 1.134000E+08 0.000000E+00 a 0 629 610 630 465 111.276 4.003 7.503 1 U 1.932000E+07 0.000000E+00 a 0 0 0 0 466 121.171 3.972 8.417 1 U 3.330000E+07 0.000000E+00 a 0 582 568 583 467 120.479 3.971 7.817 1 U 9.850000E+07 0.000000E+00 a 0 181 184 182 468 119.721 3.971 7.534 1 U 1.070000E+07 0.000000E+00 a 0 198 184 199 469 118.880 3.977 8.624 1 U 1.038000E+08 0.000000E+00 a 0 0 0 0 470 118.752 3.976 8.448 1 U 5.666000E+07 0.000000E+00 a 0 0 0 0 471 118.373 3.961 8.763 1 U 5.271000E+07 0.000000E+00 a 0 0 0 0 472 122.939 3.942 8.662 1 U 6.459000E+07 0.000000E+00 a 0 142 136 143 473 120.225 3.935 8.272 1 U 1.744000E+07 0.000000E+00 a 0 0 0 0 474 122.171 3.911 7.579 1 U 4.081000E+07 0.000000E+00 a 0 456 440 457 475 119.142 3.908 8.811 1 U 9.578000E+07 0.000000E+00 a 0 164 145 165 476 119.045 3.926 8.513 1 U 2.560000E+07 0.000000E+00 a 0 491 0 492 477 118.768 3.915 9.100 1 U 7.490000E+07 0.000000E+00 a 0 437 440 438 478 110.399 3.914 7.144 1 U 2.060000E+07 0.000000E+00 a 0 451 440 453 479 110.408 3.910 6.703 1 U 1.246000E+07 0.000000E+00 a 0 451 440 452 480 105.565 3.917 7.606 1 U 1.883000E+07 0.000000E+00 a 0 0 0 0 481 105.574 3.923 6.513 1 U 1.464000E+07 0.000000E+00 a 0 0 0 0 482 122.841 3.897 8.027 1 U 3.031000E+07 0.000000E+00 a 0 391 380 392 483 121.550 3.882 8.038 1 U 1.427000E+07 0.000000E+00 a 0 0 0 0 484 121.735 3.886 7.826 1 U 1.282000E+07 0.000000E+00 a 0 725 719 726 485 120.088 3.882 8.661 1 U 2.807000E+07 0.000000E+00 a 0 0 0 0 486 119.235 3.880 8.616 1 U 6.686000E+07 0.000000E+00 a 0 304 307 305 487 118.403 3.883 7.724 1 U 2.875000E+07 0.000000E+00 a 0 321 307 322 488 115.792 3.900 7.999 1 U 1.113000E+08 0.000000E+00 a 0 377 380 378 489 115.394 3.898 7.992 1 U 1.234000E+08 0.000000E+00 a 0 714 719 715 490 121.097 3.858 8.805 1 U 3.727000E+07 0.000000E+00 a 0 415 418 416 491 120.852 3.849 7.695 1 U 1.081000E+07 0.000000E+00 a 0 0 0 0 492 119.253 3.857 8.013 1 U 1.646000E+07 0.000000E+00 a 0 0 0 0 493 120.609 3.838 7.926 1 U 6.315000E+07 0.000000E+00 a 0 750 0 751 494 120.257 3.839 8.273 1 U 1.079000E+08 0.000000E+00 a 0 0 0 0 495 118.360 3.845 8.765 1 U 2.222000E+07 0.000000E+00 a 0 565 546 566 496 117.866 3.781 8.163 1 U 2.389000E+07 0.000000E+00 a 0 775 780 776 497 122.826 3.437 8.023 1 U 1.064000E+07 0.000000E+00 a 0 0 0 0 498 121.567 3.439 8.039 1 U 8.759000E+06 0.000000E+00 a 0 340 362 341 499 121.087 3.439 8.804 1 U 1.725000E+07 0.000000E+00 a 0 0 0 0 500 120.109 3.440 8.662 1 U 3.149000E+07 0.000000E+00 a 0 0 0 0 501 118.766 3.440 9.099 1 U 1.760000E+07 0.000000E+00 a 0 0 0 0 502 115.913 3.441 8.001 1 U 2.341000E+07 0.000000E+00 a 0 377 362 378 503 120.074 3.348 8.268 1 U 1.322000E+07 0.000000E+00 a 0 0 0 0 504 119.736 3.350 7.810 1 U 2.271000E+07 0.000000E+00 a 0 509 494 510 505 119.091 3.349 8.513 1 U 3.068000E+07 0.000000E+00 a 0 491 494 492 506 118.372 3.347 8.763 1 U 1.497000E+07 0.000000E+00 a 0 0 0 0 507 122.825 3.214 8.026 1 U 8.709000E+07 0.000000E+00 a 0 0 0 0 508 121.089 3.213 8.805 1 U 2.638000E+07 0.000000E+00 a 0 415 397 416 509 115.895 3.216 8.001 1 U 1.268000E+07 0.000000E+00 a 0 0 0 0 510 122.817 3.156 8.027 1 U 8.526000E+07 0.000000E+00 a 0 0 0 0 511 120.085 3.152 8.268 1 U 2.791000E+07 0.000000E+00 a 0 0 0 0 512 119.720 3.151 7.813 1 U 1.828000E+07 0.000000E+00 a 0 0 0 0 513 118.736 3.170 8.448 1 U 4.863000E+07 0.000000E+00 a 0 0 0 0 514 118.298 3.154 7.762 1 U 8.966000E+07 0.000000E+00 a 0 519 524 520 515 105.519 3.167 7.606 1 U 2.308000E+07 0.000000E+00 a 0 0 0 0 516 105.623 3.169 6.513 1 U 1.337000E+07 0.000000E+00 a 0 0 0 0 517 121.093 3.144 8.803 1 U 2.633000E+07 0.000000E+00 a 0 415 396 416 518 115.917 3.142 8.001 1 U 1.140000E+07 0.000000E+00 a 0 0 0 0 519 111.261 2.899 7.298 1 U 9.179000E+06 0.000000E+00 a 0 0 0 0 520 111.294 2.900 6.778 1 U 9.658000E+06 0.000000E+00 a 0 0 0 0 521 121.125 2.738 8.220 1 U 1.614000E+07 0.000000E+00 a 0 0 0 0 522 119.884 2.730 8.428 1 U 1.454000E+07 0.000000E+00 a 0 44 49 45 523 119.681 2.741 8.353 1 U 3.089000E+07 0.000000E+00 a 0 59 64 60 524 112.588 2.743 7.533 1 U 9.590000E+07 0.000000E+00 a 0 0 0 0 525 112.586 2.744 6.858 1 U 3.510000E+07 0.000000E+00 a 0 0 0 0 526 124.357 2.714 8.306 1 U 1.333000E+07 0.000000E+00 a 0 0 0 0 527 121.299 2.655 8.279 1 U 1.031000E+07 0.000000E+00 a 0 0 0 0 528 121.096 2.655 8.185 1 U 1.176000E+08 0.000000E+00 a 0 99 105 100 529 121.037 2.654 8.096 1 U 3.197000E+07 0.000000E+00 a 0 112 105 113 530 122.166 2.624 7.577 1 U 1.556000E+07 0.000000E+00 a 0 456 0 457 531 120.980 2.613 7.900 1 U 7.139000E+07 0.000000E+00 a 0 642 634 643 532 119.252 2.613 8.012 1 U 1.972000E+08 0.000000E+00 a 0 629 634 630 533 119.252 2.623 7.823 1 U 1.595000E+07 0.000000E+00 a 0 0 0 0 534 119.203 2.633 7.690 1 U 1.165000E+07 0.000000E+00 a 0 0 0 0 535 118.791 2.622 9.100 1 U 4.947000E+07 0.000000E+00 a 0 437 446 438 536 118.744 2.635 8.449 1 U 5.085000E+07 0.000000E+00 a 0 0 0 0 537 110.396 2.623 7.144 1 U 4.990000E+07 0.000000E+00 a 0 0 0 0 538 110.420 2.622 6.703 1 U 2.651000E+07 0.000000E+00 a 0 0 0 0 539 105.726 2.639 6.514 1 U 1.255000E+07 0.000000E+00 a 0 0 0 0 540 105.495 2.635 7.604 1 U 2.213000E+07 0.000000E+00 a 0 0 0 0 541 121.096 2.533 8.185 1 U 1.733000E+08 0.000000E+00 a 0 99 104 100 542 118.365 2.529 8.763 1 U 4.283000E+07 0.000000E+00 a 0 565 574 566 543 121.281 2.521 8.279 1 U 1.431000E+07 0.000000E+00 a 0 0 0 0 544 121.502 2.518 8.038 1 U 5.950000E+07 0.000000E+00 a 0 340 331 341 545 121.031 2.526 8.096 1 U 9.890000E+07 0.000000E+00 a 0 112 104 113 546 120.473 2.510 7.815 1 U 1.162000E+07 0.000000E+00 a 0 181 190 182 547 120.084 2.518 8.659 1 U 1.210000E+07 0.000000E+00 a 0 359 349 360 548 118.890 2.513 8.624 1 U 5.368000E+07 0.000000E+00 a 0 0 0 0 549 118.753 2.527 8.451 1 U 1.219000E+07 0.000000E+00 a 0 0 0 0 550 118.415 2.508 7.722 1 U 6.628000E+07 0.000000E+00 a 0 321 331 322 551 111.287 2.509 7.298 1 U 3.313000E+07 0.000000E+00 a 0 0 0 0 552 111.314 2.508 6.778 1 U 2.596000E+07 0.000000E+00 a 0 0 0 0 553 109.048 2.524 7.129 1 U 6.402000E+07 0.000000E+00 a 0 0 0 0 554 109.084 2.521 6.587 1 U 2.974000E+07 0.000000E+00 a 0 0 0 0 555 121.547 2.490 8.502 1 U 1.398000E+07 0.000000E+00 a 0 282 273 283 556 119.231 2.491 7.831 1 U 6.001000E+07 0.000000E+00 a 0 0 0 0 557 111.276 2.494 7.503 1 U 8.311000E+07 0.000000E+00 a 0 0 0 0 558 111.279 2.495 6.679 1 U 3.495000E+07 0.000000E+00 a 0 0 0 0 559 119.270 2.432 8.609 1 U 6.248000E+07 0.000000E+00 a 0 0 0 0 560 120.789 2.389 7.917 1 U 1.094000E+07 0.000000E+00 a 0 0 0 0 561 113.166 2.390 7.612 1 U 9.734000E+07 0.000000E+00 a 0 709 704 711 562 113.176 2.390 6.743 1 U 4.550000E+07 0.000000E+00 a 0 709 704 710 563 120.283 2.387 8.273 1 U 1.244000E+08 0.000000E+00 a 0 0 0 0 564 115.347 2.383 7.993 1 U 1.967000E+07 0.000000E+00 a 0 714 704 715 565 122.795 2.335 8.028 1 U 1.282000E+07 0.000000E+00 a 0 0 0 0 566 121.538 2.340 8.038 1 U 6.613000E+07 0.000000E+00 a 0 340 330 341 567 118.417 2.348 7.721 1 U 6.115000E+07 0.000000E+00 a 0 321 330 322 568 111.281 2.350 7.299 1 U 2.589000E+07 0.000000E+00 a 0 0 0 0 569 111.299 2.347 6.779 1 U 2.336000E+07 0.000000E+00 a 0 0 0 0 570 109.048 2.354 7.128 1 U 4.051000E+07 0.000000E+00 a 0 0 0 0 571 109.088 2.351 6.588 1 U 2.047000E+07 0.000000E+00 a 0 0 0 0 573 119.245 2.305 7.830 1 U 5.883000E+07 0.000000E+00 a 0 0 0 0 574 110.388 2.317 7.144 1 U 9.302000E+07 0.000000E+00 a 0 0 0 0 575 110.421 2.317 6.704 1 U 5.173000E+07 0.000000E+00 a 0 0 0 0 576 121.563 2.284 8.502 1 U 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8.233000E+07 0.000000E+00 a 0 0 0 0 607 119.671 2.092 7.814 1 U 1.077000E+08 0.000000E+00 a 0 509 496 510 608 119.710 2.102 7.536 1 U 1.090000E+07 0.000000E+00 a 0 198 187 199 609 119.086 2.086 8.513 1 U 5.702000E+07 0.000000E+00 a 0 491 479 492 610 118.867 2.089 8.455 1 U 2.461000E+07 0.000000E+00 a 0 0 0 0 611 113.173 2.097 7.611 1 U 1.071000E+07 0.000000E+00 a 0 709 701 711 612 110.382 2.087 7.143 1 U 1.419000E+07 0.000000E+00 a 0 0 0 0 613 122.164 2.073 7.577 1 U 1.995000E+07 0.000000E+00 a 0 0 0 0 614 121.089 2.079 8.804 1 U 6.559000E+07 0.000000E+00 a 0 0 0 0 615 118.784 2.073 9.100 1 U 5.139000E+07 0.000000E+00 a 0 437 0 438 616 119.136 2.037 8.811 1 U 1.011000E+08 0.000000E+00 a 0 164 0 165 617 118.818 2.048 8.451 1 U 2.303000E+07 0.000000E+00 a 0 0 0 0 618 122.975 2.017 8.661 1 U 1.083000E+07 0.000000E+00 a 0 0 0 0 619 121.181 1.999 8.416 1 U 1.866000E+07 0.000000E+00 a 0 582 571 583 620 121.030 2.003 8.096 1 U 8.401000E+07 0.000000E+00 a 0 112 118 113 621 120.487 2.013 7.817 1 U 1.119000E+08 0.000000E+00 a 0 181 170 182 622 119.021 2.010 8.623 1 U 1.322000E+08 0.000000E+00 a 0 0 0 0 623 119.296 1.998 7.831 1 U 4.031000E+07 0.000000E+00 a 0 0 0 0 624 118.409 2.009 7.723 1 U 5.679000E+07 0.000000E+00 a 0 321 309 322 625 121.106 1.977 8.185 1 U 1.486000E+07 0.000000E+00 a 0 0 0 0 626 111.274 1.994 7.503 1 U 3.417000E+07 0.000000E+00 a 0 0 0 0 627 111.280 1.993 6.680 1 U 2.650000E+07 0.000000E+00 a 0 0 0 0 628 122.164 1.954 7.578 1 U 4.065000E+07 0.000000E+00 a 0 456 443 457 629 120.259 1.940 8.273 1 U 2.198000E+08 0.000000E+00 a 0 0 0 0 630 118.785 1.957 9.100 1 U 5.986000E+07 0.000000E+00 a 0 437 443 438 631 115.295 1.942 7.991 1 U 3.382000E+07 0.000000E+00 a 0 714 700 715 632 113.178 1.941 7.612 1 U 1.754000E+07 0.000000E+00 a 0 709 700 711 633 113.181 1.940 6.746 1 U 9.972000E+06 0.000000E+00 a 0 709 700 710 634 110.375 1.953 7.144 1 U 1.941000E+07 0.000000E+00 a 0 0 0 0 635 110.410 1.959 6.705 1 U 1.142000E+07 0.000000E+00 a 0 0 0 0 636 121.095 1.939 8.187 1 U 1.375000E+07 0.000000E+00 a 0 0 0 0 637 121.021 1.936 8.096 1 U 9.594000E+07 0.000000E+00 a 0 112 117 113 638 120.615 1.936 7.925 1 U 9.526000E+07 0.000000E+00 a 0 0 0 0 639 119.124 1.918 8.810 1 U 8.694000E+07 0.000000E+00 a 0 0 0 0 640 119.241 1.922 8.013 1 U 2.388000E+07 0.000000E+00 a 0 0 0 0 641 121.566 1.885 8.501 1 U 1.541000E+07 0.000000E+00 a 0 282 0 283 642 119.238 1.894 7.829 1 U 1.052000E+08 0.000000E+00 a 0 263 243 264 643 119.177 1.892 7.689 1 U 5.226000E+07 0.000000E+00 a 0 607 613 608 644 118.370 1.911 8.763 1 U 7.170000E+07 0.000000E+00 a 0 565 0 566 645 111.271 1.890 7.298 1 U 8.997000E+06 0.000000E+00 a 0 0 0 0 646 121.700 1.836 7.828 1 U 1.455000E+07 0.000000E+00 a 0 0 0 0 647 120.855 1.853 7.692 1 U 3.134000E+07 0.000000E+00 a 0 0 0 0 648 119.702 1.848 7.536 1 U 4.110000E+07 0.000000E+00 a 0 198 186 199 649 122.948 1.774 8.662 1 U 5.564000E+07 0.000000E+00 a 0 142 147 143 650 122.179 1.783 7.577 1 U 1.550000E+07 0.000000E+00 a 0 0 0 0 651 121.566 1.788 8.502 1 U 5.540000E+07 0.000000E+00 a 0 282 0 283 652 121.196 1.796 8.417 1 U 3.619000E+07 0.000000E+00 a 0 0 0 0 653 120.467 1.789 7.819 1 U 3.465000E+07 0.000000E+00 a 0 0 0 0 654 119.139 1.778 8.811 1 U 5.566000E+07 0.000000E+00 a 0 0 0 0 655 119.215 1.788 8.611 1 U 3.391000E+07 0.000000E+00 a 0 0 0 0 656 119.045 1.783 8.510 1 U 2.972000E+07 0.000000E+00 a 0 491 472 492 657 118.771 1.795 8.448 1 U 7.507000E+07 0.000000E+00 a 0 0 0 0 658 118.379 1.830 7.735 1 U 1.154000E+07 0.000000E+00 a 0 0 0 0 659 117.849 1.782 8.165 1 U 1.067000E+07 0.000000E+00 a 0 0 0 0 660 105.615 1.788 7.605 1 U 2.629000E+07 0.000000E+00 a 0 0 0 0 661 105.636 1.789 6.512 1 U 2.301000E+07 0.000000E+00 a 0 0 0 0 662 121.713 1.745 7.825 1 U 2.374000E+07 0.000000E+00 a 0 725 731 726 663 121.098 1.755 8.186 1 U 8.035000E+07 0.000000E+00 a 0 99 79 100 664 120.239 1.748 8.272 1 U 1.736000E+07 0.000000E+00 a 0 0 0 0 665 119.223 1.754 7.819 1 U 9.946000E+07 0.000000E+00 a 0 0 0 0 666 120.817 1.740 7.914 1 U 5.428000E+07 0.000000E+00 a 0 674 657 675 667 123.511 1.703 8.319 1 U 1.115000E+07 0.000000E+00 a 0 891 871 892 668 122.943 1.668 8.661 1 U 5.625000E+07 0.000000E+00 a 0 142 148 143 669 122.725 1.682 8.315 1 U 9.692000E+06 0.000000E+00 a 0 0 0 0 670 119.125 1.667 8.811 1 U 3.099000E+07 0.000000E+00 a 0 0 0 0 671 122.147 1.651 7.577 1 U 1.857000E+07 0.000000E+00 a 0 0 0 0 672 121.566 1.646 8.504 1 U 1.186000E+07 0.000000E+00 a 0 0 0 0 673 121.643 1.647 7.810 1 U 1.649000E+07 0.000000E+00 a 0 725 730 726 674 119.120 1.647 8.616 1 U 1.564000E+07 0.000000E+00 a 0 0 0 0 675 119.087 1.655 8.513 1 U 2.368000E+07 0.000000E+00 a 0 491 471 492 676 118.784 1.640 8.449 1 U 2.314000E+07 0.000000E+00 a 0 0 0 0 677 118.366 1.640 7.747 1 U 1.106000E+07 0.000000E+00 a 0 0 0 0 678 111.254 1.633 7.299 1 U 1.082000E+07 0.000000E+00 a 0 0 0 0 679 111.297 1.638 6.779 1 U 1.100000E+07 0.000000E+00 a 0 0 0 0 680 105.672 1.645 6.512 1 U 1.201000E+07 0.000000E+00 a 0 0 0 0 681 105.583 1.646 7.607 1 U 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2.626000E+07 0.000000E+00 a 0 725 0 726 697 119.718 1.445 7.811 1 U 2.134000E+08 0.000000E+00 a 0 509 460 510 698 119.085 1.443 8.512 1 U 2.710000E+07 0.000000E+00 a 0 491 476 492 699 118.773 1.453 9.100 1 U 2.906000E+07 0.000000E+00 a 0 437 421 438 700 118.371 1.438 8.762 1 U 2.777000E+07 0.000000E+00 a 0 565 549 566 701 118.301 1.446 7.761 1 U 6.738000E+07 0.000000E+00 a 0 519 513 520 702 110.389 1.445 7.144 1 U 1.016000E+07 0.000000E+00 a 0 0 0 0 703 121.544 1.412 8.500 1 U 1.206000E+07 0.000000E+00 a 0 282 288 283 704 121.181 1.414 8.418 1 U 1.750000E+07 0.000000E+00 a 0 0 0 0 705 119.213 1.408 8.611 1 U 1.415000E+07 0.000000E+00 a 0 0 288 305 706 119.191 1.417 7.692 1 U 1.411000E+07 0.000000E+00 a 0 607 616 608 707 118.762 1.417 8.449 1 U 2.837000E+07 0.000000E+00 a 0 0 0 0 708 111.269 1.417 7.299 1 U 9.256000E+06 0.000000E+00 a 0 0 0 0 709 105.596 1.413 7.605 1 U 1.410000E+07 0.000000E+00 a 0 0 0 0 710 120.986 1.396 7.901 1 U 2.033000E+08 0.000000E+00 a 0 0 0 0 711 120.201 1.394 8.272 1 U 4.188000E+07 0.000000E+00 a 0 0 0 0 712 115.299 1.398 7.990 1 U 1.053000E+07 0.000000E+00 a 0 714 0 715 713 113.177 1.403 7.613 1 U 9.365000E+06 0.000000E+00 a 0 0 0 0 714 121.092 1.352 8.186 1 U 3.117000E+07 0.000000E+00 a 0 0 0 0 715 119.700 1.363 7.538 1 U 1.199000E+07 0.000000E+00 a 0 198 207 199 716 118.370 1.374 8.765 1 U 2.880000E+07 0.000000E+00 a 0 565 548 566 717 122.930 1.337 8.662 1 U 3.770000E+07 0.000000E+00 a 0 142 151 143 718 119.137 1.338 8.811 1 U 3.782000E+07 0.000000E+00 a 0 164 151 165 719 121.096 1.278 8.805 1 U 2.798000E+07 0.000000E+00 a 0 415 420 416 720 119.511 1.287 7.821 1 U 1.418000E+07 0.000000E+00 a 0 0 0 0 721 119.067 1.294 8.513 1 U 1.482000E+07 0.000000E+00 a 0 491 475 492 722 122.829 1.243 8.026 1 U 3.997000E+07 0.000000E+00 a 0 0 0 0 723 122.176 1.254 7.580 1 U 1.914000E+07 0.000000E+00 a 0 0 0 0 724 121.566 1.267 8.501 1 U 2.525000E+07 0.000000E+00 a 0 282 287 283 725 121.566 1.256 8.036 1 U 1.110000E+07 0.000000E+00 a 0 0 0 0 726 119.272 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7.651000E+06 0.000000E+00 a 0 0 0 0 820 118.743 3.845 9.098 1 U 4.506000E+07 0.000000E+00 a 0 437 418 438 821 119.178 3.175 8.810 1 U 5.425000E+06 0.000000E+00 a 0 0 0 0 822 119.178 2.896 8.808 1 U 3.085000E+06 0.000000E+00 a 0 0 0 0 823 119.178 2.648 8.810 1 U 7.737000E+06 0.000000E+00 a 0 0 0 0 824 119.178 2.513 8.808 1 U 6.155000E+06 0.000000E+00 a 0 0 0 0 825 118.391 3.159 8.766 1 U 8.439000E+06 0.000000E+00 a 0 0 0 0 826 118.391 2.833 8.760 1 U 3.231000E+06 0.000000E+00 a 0 0 0 0 827 120.123 3.197 8.659 1 U 3.776000E+06 0.000000E+00 a 0 0 0 0 828 120.123 1.255 8.661 1 U 1.090000E+07 0.000000E+00 a 0 0 0 0 829 119.021 1.942 8.623 1 U 9.636000E+07 0.000000E+00 a 0 0 0 0 830 118.706 2.873 8.446 1 U 9.083000E+06 0.000000E+00 a 0 0 0 0 831 118.706 1.909 8.446 1 U 3.094000E+07 0.000000E+00 a 0 0 0 0 832 119.887 1.734 8.428 1 U 8.161000E+06 0.000000E+00 a 0 0 0 0 833 119.887 1.354 8.428 1 U 3.710000E+06 0.000000E+00 a 0 0 0 0 834 119.887 1.650 8.428 1 U 3.783000E+06 0.000000E+00 a 0 0 0 0 835 120.281 4.045 8.269 1 U 4.720000E+07 0.000000E+00 a 0 0 0 0 836 120.500 4.701 7.816 1 U 5.941000E+06 0.000000E+00 a 0 0 0 0 838 120.500 7.818 7.812 1 U 2.612000E+08 0.000000E+00 a 0 181 182 182 839 120.500 3.880 7.816 1 U 3.906000E+07 0.000000E+00 a 0 181 167 182 840 120.500 3.183 7.810 1 U 4.308000E+06 0.000000E+00 a 0 0 0 0 841 120.500 2.890 7.814 1 U 3.976000E+06 0.000000E+00 a 0 0 0 0 842 120.500 1.646 7.818 1 U 1.940000E+07 0.000000E+00 a 0 0 0 0 843 120.500 1.426 7.812 1 U 3.533000E+07 0.000000E+00 a 0 0 0 0 844 120.500 1.344 7.814 1 U 1.153000E+07 0.000000E+00 a 0 0 0 0 845 120.500 0.813 7.816 1 U 1.772000E+07 0.000000E+00 a 0 0 0 0 846 120.500 0.895 7.818 1 U 1.583000E+07 0.000000E+00 a 0 0 0 0 847 120.500 1.926 7.814 1 U 7.751000E+07 0.000000E+00 a 0 181 169 182 848 115.900 1.972 8.001 1 U 1.716000E+07 0.000000E+00 a 0 0 0 0 849 115.270 2.111 7.991 1 U 3.670000E+07 0.000000E+00 a 0 714 701 715 850 115.270 4.033 7.991 1 U 2.163000E+07 0.000000E+00 a 0 714 0 715 852 115.270 7.989 7.995 1 U 3.371000E+08 0.000000E+00 a 0 714 715 715 853 115.270 1.746 7.993 1 U 8.202000E+06 0.000000E+00 a 0 714 0 715 854 115.270 1.618 7.993 1 U 7.526000E+06 0.000000E+00 a 0 0 0 0 855 115.270 1.501 7.991 1 U 5.356000E+06 0.000000E+00 a 0 0 0 0 856 115.270 0.833 7.993 1 U 3.422000E+07 0.000000E+00 a 0 0 0 0 857 119.332 1.379 8.016 1 U 6.573000E+06 0.000000E+00 a 0 0 616 630 858 119.236 1.173 8.009 1 U 4.592000E+06 0.000000E+00 a 0 0 0 0 859 119.332 2.404 8.016 1 U 7.047000E+06 0.000000E+00 a 0 0 0 0 860 119.236 4.101 8.013 1 U 2.661000E+07 0.000000E+00 a 0 0 0 0 861 119.236 1.777 8.015 1 U 1.335000E+07 0.000000E+00 a 0 0 0 0 864 119.720 2.525 7.533 1 U 3.797000E+06 0.000000E+00 a 0 0 0 0 865 119.720 4.212 7.533 1 U 6.185000E+06 0.000000E+00 a 0 0 0 0 866 119.720 0.793 7.535 1 U 5.695000E+06 0.000000E+00 a 0 0 0 0 867 119.720 0.907 7.533 1 U 5.728000E+06 0.000000E+00 a 0 0 0 0 868 120.870 2.616 7.691 1 U 7.353000E+06 0.000000E+00 a 0 223 228 224 869 120.870 4.216 7.691 1 U 5.334000E+06 0.000000E+00 a 0 0 0 0 870 120.870 4.351 7.691 1 U 4.296000E+06 0.000000E+00 a 0 0 0 0 871 119.280 1.408 7.828 1 U 1.324000E+08 0.000000E+00 a 0 0 0 0 872 119.301 3.352 7.810 1 U 7.932000E+06 0.000000E+00 a 0 0 0 0 873 114.990 1.881 8.166 1 U 6.664000E+06 0.000000E+00 a 0 802 792 803 874 114.990 1.952 8.166 1 U 5.114000E+06 0.000000E+00 a 0 802 795 803 875 114.990 2.260 8.164 1 U 4.525000E+06 0.000000E+00 a 0 802 791 803 876 121.526 1.003 8.508 1 U 1.511000E+07 0.000000E+00 a 0 0 0 0 877 121.526 3.170 8.505 1 U 3.503000E+06 0.000000E+00 a 0 0 0 0 878 121.526 2.880 8.501 1 U 3.276000E+06 0.000000E+00 a 0 0 0 0 879 121.526 2.645 8.501 1 U 4.104000E+06 0.000000E+00 a 0 0 0 0 880 121.133 8.637 8.418 1 U 5.810000E+06 0.000000E+00 a 0 582 0 583 881 121.133 8.816 8.418 1 U 4.463000E+06 0.000000E+00 a 0 0 0 583 882 121.211 7.701 8.424 1 U 4.365000E+06 0.000000E+00 a 0 0 0 0 883 121.211 6.526 8.420 1 U 2.822000E+06 0.000000E+00 a 0 0 0 0 886 121.211 2.509 8.420 1 U 5.187000E+06 0.000000E+00 a 0 0 0 0 887 121.211 2.272 8.420 1 U 1.053000E+07 0.000000E+00 a 0 0 0 0 888 119.210 8.614 8.618 1 U 1.835000E+08 0.000000E+00 a 0 304 305 305 889 118.806 8.806 8.444 1 U 8.137000E+06 0.000000E+00 a 0 0 0 0 890 118.806 7.613 8.444 1 U 3.051000E+07 0.000000E+00 a 0 0 0 0 891 119.163 4.304 7.691 1 U 7.580000E+06 0.000000E+00 a 0 607 585 608 892 119.084 3.173 7.685 1 U 9.575000E+06 0.000000E+00 a 0 607 0 608 893 119.084 2.894 7.687 1 U 3.201000E+06 0.000000E+00 a 0 0 0 0 894 119.084 0.817 7.687 1 U 6.051000E+06 0.000000E+00 a 0 607 617 608 895 119.084 0.907 7.687 1 U 8.041000E+06 0.000000E+00 a 0 607 618 608 896 119.084 3.928 7.685 1 U 1.337000E+07 0.000000E+00 a 0 0 0 0 897 116.333 4.520 7.899 1 U 5.376000E+06 0.000000E+00 a 0 0 0 0 898 116.333 4.709 7.901 1 U 5.594000E+06 0.000000E+00 a 0 0 0 0 899 116.333 3.690 7.901 1 U 5.345000E+06 0.000000E+00 a 0 0 0 0 900 115.939 9.099 8.002 1 U 7.709000E+06 0.000000E+00 a 0 377 438 378 901 115.939 7.096 7.998 1 U 6.713000E+06 0.000000E+00 a 0 377 399 378 902 113.183 8.276 6.737 1 U 5.805000E+06 0.000000E+00 a 0 709 696 710 903 120.113 7.562 8.267 1 U 8.003000E+06 0.000000E+00 a 0 0 0 0 905 127.223 6.861 6.857 1 U 1.634000E+07 0.000000E+00 a 0 0 0 0 906 122.660 4.230 8.313 1 U 9.006000E+06 0.000000E+00 a 0 0 0 0 907 124.320 2.572 8.307 1 U 6.799000E+06 0.000000E+00 a 0 0 0 0 908 124.320 1.670 8.261 1 U 4.166000E+06 0.000000E+00 a 0 816 821 817 909 117.812 1.405 8.163 1 U 3.936000E+06 0.000000E+00 a 0 0 0 0 910 117.812 1.712 8.166 1 U 7.124000E+06 0.000000E+00 a 0 0 0 0 911 119.830 2.529 8.426 1 U 3.744000E+06 0.000000E+00 a 0 44 50 45 912 121.180 8.226 8.229 1 U 3.075000E+08 0.000000E+00 a 0 74 75 75 913 121.180 1.720 8.231 1 U 3.577000E+07 0.000000E+00 a 0 0 0 0 914 119.196 8.267 8.009 1 U 6.976000E+06 0.000000E+00 a 0 0 0 0 915 119.196 8.770 8.013 1 U 6.396000E+06 0.000000E+00 a 0 0 566 630 916 118.279 8.017 8.770 1 U 6.078000E+06 0.000000E+00 a 0 0 0 0 917 119.549 8.770 7.812 1 U 9.187000E+06 0.000000E+00 a 0 0 0 0 918 119.549 9.106 7.814 1 U 3.352000E+06 0.000000E+00 a 0 0 0 0 919 121.101 7.815 8.799 1 U 6.533000E+06 0.000000E+00 a 0 415 0 416 920 121.101 7.589 8.799 1 U 7.038000E+06 0.000000E+00 a 0 0 0 0 921 121.101 6.766 8.807 1 U 6.864000E+06 0.000000E+00 a 0 0 0 0 922 121.101 2.536 8.799 1 U 5.155000E+06 0.000000E+00 a 0 0 0 0 923 121.101 2.631 8.803 1 U 6.196000E+06 0.000000E+00 a 0 0 0 0 924 121.101 1.796 8.795 1 U 7.930000E+06 0.000000E+00 a 0 0 0 0 926 115.000 3.670 8.168 1 U 2.232000E+06 0.000000E+00 a 0 802 798 803 927 115.000 3.779 8.164 1 U 2.094000E+06 0.000000E+00 a 0 802 799 803 928 122.413 4.457 8.500 1 U 6.703000E+06 0.000000E+00 a 0 0 0 0 930 121.700 8.514 7.814 1 U 9.481000E+06 0.000000E+00 a 0 0 0 0 932 121.700 9.116 7.818 1 U 2.681000E+06 0.000000E+00 a 0 0 0 0 933 119.001 8.792 8.513 1 U 5.777000E+06 0.000000E+00 a 0 0 0 492 934 119.001 9.108 8.515 1 U 4.885000E+06 0.000000E+00 a 0 0 438 492 935 118.454 7.689 8.766 1 U 1.321000E+07 0.000000E+00 a 0 0 0 0 936 120.279 7.629 8.273 1 U 8.263000E+06 0.000000E+00 a 0 0 0 0 937 122.830 6.765 8.030 1 U 8.682000E+06 0.000000E+00 a 0 391 400 392 938 122.830 7.590 8.026 1 U 6.705000E+06 0.000000E+00 a 0 391 457 392 939 121.590 3.998 8.503 1 U 3.851000E+07 0.000000E+00 a 0 282 266 283 942 119.110 6.520 8.815 1 U 3.529000E+06 0.000000E+00 a 0 0 0 0 943 119.110 4.526 8.812 1 U 5.425000E+06 0.000000E+00 a 0 0 0 0 944 119.110 4.707 8.810 1 U 4.267000E+06 0.000000E+00 a 0 0 0 0 945 118.310 8.506 8.769 1 U 5.401000E+06 0.000000E+00 a 0 0 0 0 946 118.310 7.042 8.764 1 U 5.277000E+06 0.000000E+00 a 0 0 0 0 947 121.070 4.036 8.803 1 U 6.352000E+06 0.000000E+00 a 0 0 0 0 948 120.090 9.099 8.661 1 U 2.519000E+06 0.000000E+00 a 0 0 0 0 949 120.090 7.724 8.664 1 U 9.235000E+06 0.000000E+00 a 0 0 0 0 950 120.090 7.113 8.664 1 U 3.606000E+06 0.000000E+00 a 0 0 0 0 951 119.210 8.806 8.622 1 U 1.278000E+07 0.000000E+00 a 0 0 0 0 952 119.210 6.515 8.611 1 U 4.059000E+06 0.000000E+00 a 0 0 0 0 953 119.210 2.883 8.616 1 U 5.428000E+06 0.000000E+00 a 0 0 0 0 954 119.210 3.157 8.611 1 U 3.981000E+06 0.000000E+00 a 0 0 0 0 955 119.210 0.834 8.611 1 U 5.940000E+07 0.000000E+00 a 0 304 293 305 956 122.950 8.108 8.664 1 U 3.180000E+06 0.000000E+00 a 0 0 0 0 957 122.950 7.811 8.666 1 U 7.159000E+06 0.000000E+00 a 0 142 182 143 958 122.950 6.508 8.666 1 U 2.813000E+06 0.000000E+00 a 0 0 0 0 959 122.950 7.689 8.666 1 U 2.220000E+06 0.000000E+00 a 0 0 0 0 960 122.950 7.598 8.661 1 U 2.394000E+06 0.000000E+00 a 0 0 0 0 961 122.950 4.695 8.659 1 U 5.874000E+06 0.000000E+00 a 0 0 0 0 962 122.950 4.535 8.659 1 U 7.119000E+06 0.000000E+00 a 0 0 0 0 963 122.950 2.883 8.664 1 U 2.719000E+06 0.000000E+00 a 0 0 0 0 964 122.950 2.647 8.661 1 U 2.468000E+06 0.000000E+00 a 0 0 0 0 965 122.950 2.523 8.664 1 U 3.393000E+06 0.000000E+00 a 0 0 0 0 966 122.950 2.260 8.664 1 U 8.272000E+06 0.000000E+00 a 0 0 0 0 967 121.160 4.270 8.419 1 U 3.460000E+06 0.000000E+00 a 0 0 0 0 968 121.160 4.382 8.419 1 U 3.873000E+06 0.000000E+00 a 0 0 0 0 969 122.540 8.502 8.494 1 U 1.797000E+07 0.000000E+00 a 0 0 0 0 970 122.540 2.161 8.499 1 U 4.919000E+06 0.000000E+00 a 0 0 0 0 971 122.540 1.955 8.499 1 U 3.484000E+06 0.000000E+00 a 0 0 0 0 972 119.640 8.358 8.357 1 U 4.278000E+07 0.000000E+00 a 0 59 60 60 973 119.640 7.534 8.357 1 U 3.210000E+06 0.000000E+00 a 0 0 0 0 974 121.090 8.637 8.183 1 U 6.475000E+06 0.000000E+00 a 0 99 132 100 975 121.090 7.538 8.187 1 U 3.349000E+06 0.000000E+00 a 0 99 0 100 976 121.090 6.861 8.187 1 U 3.869000E+06 0.000000E+00 a 0 0 0 0 977 121.540 7.110 8.043 1 U 7.822000E+06 0.000000E+00 a 0 340 399 341 978 121.540 6.762 8.039 1 U 3.298000E+06 0.000000E+00 a 0 340 400 341 979 121.540 6.591 8.039 1 U 2.563000E+06 0.000000E+00 a 0 0 0 0 980 122.720 8.312 8.318 1 U 1.761000E+08 0.000000E+00 a 0 19 20 20 981 122.720 2.029 8.320 1 U 2.506000E+06 0.000000E+00 a 0 0 0 0 982 122.720 1.351 8.320 1 U 3.227000E+06 0.000000E+00 a 0 0 0 0 983 123.530 8.321 8.318 1 U 1.696000E+08 0.000000E+00 a 0 891 892 892 984 123.530 7.884 8.323 1 U 2.424000E+06 0.000000E+00 a 0 891 918 892 985 123.530 1.379 8.318 1 U 2.213000E+06 0.000000E+00 a 0 891 0 892 986 123.180 8.227 8.231 1 U 1.115000E+08 0.000000E+00 a 0 866 867 867 987 124.500 8.257 8.256 1 U 2.883000E+07 0.000000E+00 a 0 816 817 817 988 124.500 1.761 8.261 1 U 2.789000E+06 0.000000E+00 a 0 816 822 817 989 119.240 7.053 8.007 1 U 3.056000E+06 0.000000E+00 a 0 0 0 0 990 119.240 6.753 8.014 1 U 3.466000E+06 0.000000E+00 a 0 0 0 0 991 121.030 7.552 7.901 1 U 6.237000E+06 0.000000E+00 a 0 0 0 0 995 120.850 8.772 7.691 1 U 6.148000E+06 0.000000E+00 a 0 0 0 224 996 119.280 0.948 7.824 1 U 2.658000E+07 0.000000E+00 a 0 0 0 0 997 119.280 3.171 7.828 1 U 9.227000E+06 0.000000E+00 a 0 0 0 0 998 119.280 2.899 7.828 1 U 6.353000E+06 0.000000E+00 a 0 0 0 0 999 118.330 7.767 7.762 1 U 1.993000E+08 0.000000E+00 a 0 519 520 520 1000 118.330 6.760 7.753 1 U 6.877000E+06 0.000000E+00 a 0 519 528 520 1001 122.150 7.090 7.585 1 U 6.507000E+06 0.000000E+00 a 0 456 399 457 1002 122.150 4.304 7.581 1 U 2.471000E+07 0.000000E+00 a 0 0 0 0 1003 122.150 3.423 7.576 1 U 4.069000E+06 0.000000E+00 a 0 0 0 0 1004 122.150 3.141 7.581 1 U 6.916000E+06 0.000000E+00 a 0 0 0 0 1005 122.150 3.212 7.581 1 U 5.547000E+06 0.000000E+00 a 0 0 0 0 1006 119.640 8.275 7.537 1 U 2.346000E+06 0.000000E+00 a 0 0 0 0 1007 115.900 7.591 8.007 1 U 3.568000E+06 0.000000E+00 a 0 377 0 378 1008 115.900 6.749 8.002 1 U 2.903000E+06 0.000000E+00 a 0 377 400 378 1010 115.900 2.635 8.005 1 U 4.965000E+06 0.000000E+00 a 0 0 0 0 1011 115.900 2.507 8.005 1 U 7.208000E+06 0.000000E+00 a 0 0 0 0 1012 115.900 2.344 8.005 1 U 1.613000E+07 0.000000E+00 a 0 0 0 0 1013 120.470 6.508 7.821 1 U 2.037000E+06 0.000000E+00 a 0 0 0 0 1015 124.254 8.306 8.310 1 U 1.347000E+08 0.000000E+00 a 0 0 0 0 1016 121.689 0.937 7.809 1 U 8.732000E+06 0.000000E+00 a 0 0 0 0 1017 121.689 0.820 7.819 1 U 6.138000E+06 0.000000E+00 a 0 0 0 0 1018 118.379 4.126 7.765 1 U 3.197000E+07 0.000000E+00 a 0 519 512 520 1019 118.379 2.190 7.717 1 U 1.440000E+08 0.000000E+00 a 0 321 326 322 1020 119.580 7.832 7.832 1 U 5.918000E+08 0.000000E+00 a 0 509 510 510 1022 120.822 1.838 7.918 1 U 2.397000E+07 0.000000E+00 a 0 674 658 675 1023 119.498 8.013 7.553 1 U 5.161000E+06 0.000000E+00 a 0 0 0 0 1024 119.332 1.462 8.012 1 U 6.025000E+07 0.000000E+00 a 0 0 0 0 1025 120.987 2.874 8.101 1 U 8.196000E+06 0.000000E+00 a 0 0 0 0 1026 120.987 1.634 8.099 1 U 6.662000E+06 0.000000E+00 a 0 0 0 0 1027 120.987 1.773 8.099 1 U 9.388000E+06 0.000000E+00 a 0 0 0 0 1028 120.987 1.383 8.099 1 U 6.935000E+06 0.000000E+00 a 0 0 0 0 1029 112.572 2.001 6.861 1 U 3.745000E+06 0.000000E+00 a 0 0 0 0 1030 112.572 1.999 7.536 1 U 3.943000E+06 0.000000E+00 a 0 0 0 0 1031 112.572 1.741 7.542 1 U 4.766000E+06 0.000000E+00 a 0 0 0 0 1032 112.572 1.620 7.540 1 U 3.463000E+06 0.000000E+00 a 0 0 0 0 1033 112.572 1.747 6.865 1 U 5.938000E+06 0.000000E+00 a 0 0 0 0 1034 112.572 1.620 6.861 1 U 4.394000E+06 0.000000E+00 a 0 0 0 0 1035 112.572 1.343 7.542 1 U 4.074000E+06 0.000000E+00 a 0 0 0 0 1036 112.572 1.343 6.861 1 U 3.627000E+06 0.000000E+00 a 0 0 0 0 1037 113.151 4.113 6.744 1 U 8.606000E+06 0.000000E+00 a 0 709 698 710 1038 113.151 4.355 7.616 1 U 7.731000E+06 0.000000E+00 a 0 709 0 711 1039 113.151 4.365 6.745 1 U 3.634000E+06 0.000000E+00 a 0 0 0 0 1040 113.234 3.846 7.616 1 U 2.860000E+06 0.000000E+00 a 0 0 0 0 1041 113.151 2.918 7.614 1 U 3.573000E+06 0.000000E+00 a 0 0 0 0 1042 113.151 2.612 7.616 1 U 6.604000E+06 0.000000E+00 a 0 0 0 0 1043 113.151 2.908 6.743 1 U 5.151000E+06 0.000000E+00 a 0 0 0 0 1044 113.151 2.604 6.741 1 U 3.740000E+06 0.000000E+00 a 0 0 0 0 1045 113.151 1.520 7.612 1 U 6.327000E+06 0.000000E+00 a 0 0 0 0 1046 113.151 1.610 7.614 1 U 5.836000E+06 0.000000E+00 a 0 0 0 0 1047 113.151 1.604 6.745 1 U 6.534000E+06 0.000000E+00 a 0 0 0 0 1048 113.151 1.512 6.743 1 U 5.296000E+06 0.000000E+00 a 0 0 0 0 1049 113.151 1.395 6.741 1 U 6.093000E+06 0.000000E+00 a 0 0 0 0 1050 113.151 0.735 7.614 1 U 1.223000E+07 0.000000E+00 a 0 0 0 0 1051 113.151 0.735 6.745 1 U 1.068000E+07 0.000000E+00 a 0 0 0 0 1052 113.151 2.103 6.745 1 U 6.046000E+06 0.000000E+00 a 0 709 701 710 1053 119.020 7.054 8.514 1 U 2.914000E+06 0.000000E+00 a 0 491 527 492 1054 119.020 2.266 8.512 1 U 7.831000E+06 0.000000E+00 a 0 0 0 0 1055 121.171 0.809 8.421 1 U 5.956000E+06 0.000000E+00 a 0 0 0 0 1056 121.171 0.898 8.421 1 U 7.083000E+06 0.000000E+00 a 0 0 0 0 1057 121.502 8.173 8.506 1 U 5.135000E+06 0.000000E+00 a 0 0 0 0 1058 121.502 2.097 8.503 1 U 5.269000E+07 0.000000E+00 a 0 282 269 283 1059 121.502 0.896 8.503 1 U 5.898000E+07 0.000000E+00 a 0 282 292 283 1060 121.171 1.461 8.805 1 U 9.840000E+06 0.000000E+00 a 0 415 421 416 1061 110.482 9.100 6.709 1 U 5.479000E+06 0.000000E+00 a 0 451 438 452 1062 110.482 3.442 7.149 1 U 4.241000E+06 0.000000E+00 a 0 0 0 0 1063 110.482 4.192 7.145 1 U 4.266000E+06 0.000000E+00 a 0 0 0 0 1064 110.482 1.242 7.143 1 U 8.639000E+06 0.000000E+00 a 0 0 0 0 1065 110.482 1.236 6.702 1 U 5.634000E+06 0.000000E+00 a 0 0 0 0 1066 110.482 1.441 6.706 1 U 6.549000E+06 0.000000E+00 a 0 0 0 0 1067 111.392 4.694 6.788 1 U 6.866000E+06 0.000000E+00 a 0 0 0 0 1068 111.392 4.698 7.508 1 U 5.395000E+06 0.000000E+00 a 0 0 0 0 1069 111.392 1.633 7.508 1 U 8.171000E+06 0.000000E+00 a 0 0 0 0 1070 111.392 1.414 7.504 1 U 6.284000E+06 0.000000E+00 a 0 0 0 0 1071 111.392 1.418 6.780 1 U 8.465000E+06 0.000000E+00 a 0 0 0 0 1072 111.392 0.853 7.508 1 U 7.509000E+06 0.000000E+00 a 0 0 0 0 1073 111.392 1.247 6.780 1 U 6.016000E+06 0.000000E+00 a 0 0 0 0 1074 111.392 2.885 7.508 1 U 4.474000E+06 0.000000E+00 a 0 0 0 0 1075 111.392 4.014 6.677 1 U 8.609000E+06 0.000000E+00 a 0 0 0 0 1076 111.392 4.699 6.682 1 U 3.351000E+06 0.000000E+00 a 0 0 0 0 1077 111.392 4.688 7.305 1 U 6.731000E+06 0.000000E+00 a 0 0 0 0 1078 109.100 8.035 7.130 1 U 9.240000E+06 0.000000E+00 a 0 0 341 0 1079 109.100 8.039 6.585 1 U 4.952000E+06 0.000000E+00 a 0 340 341 356 1080 109.018 8.656 7.129 1 U 4.886000E+06 0.000000E+00 a 0 0 0 0 1081 109.018 8.485 7.131 1 U 3.741000E+06 0.000000E+00 a 0 0 0 0 1082 109.018 8.664 6.588 1 U 2.747000E+06 0.000000E+00 a 0 0 0 0 1083 105.708 7.612 7.603 1 U 7.222000E+07 0.000000E+00 a 0 54 55 55 1084 105.708 6.495 6.506 1 U 6.273000E+07 0.000000E+00 a 0 54 56 56 1085 105.708 1.337 6.517 1 U 9.008000E+06 0.000000E+00 a 0 0 0 0 1086 105.708 1.411 6.513 1 U 1.094000E+07 0.000000E+00 a 0 0 0 0 1087 105.708 1.337 7.604 1 U 9.577000E+06 0.000000E+00 a 0 0 0 0 1088 105.708 2.055 7.608 1 U 7.505000E+06 0.000000E+00 a 0 0 0 0 1089 105.708 2.128 7.606 1 U 6.905000E+06 0.000000E+00 a 0 0 0 0 1090 105.708 2.041 6.513 1 U 4.994000E+06 0.000000E+00 a 0 0 0 0 1091 105.708 2.130 6.515 1 U 5.412000E+06 0.000000E+00 a 0 0 0 0 1092 111.335 1.242 7.305 1 U 4.844000E+06 0.000000E+00 a 0 0 0 0 1093 111.252 1.635 6.677 1 U 5.443000E+06 0.000000E+00 a 0 0 0 0 1094 111.252 1.417 6.685 1 U 4.462000E+06 0.000000E+00 a 0 0 0 0 1095 111.252 0.844 6.693 1 U 7.038000E+06 0.000000E+00 a 0 0 0 0 1096 111.252 0.844 7.301 1 U 3.348000E+06 0.000000E+00 a 0 0 0 0 1097 111.252 1.894 6.784 1 U 8.127000E+06 0.000000E+00 a 0 0 0 0 1098 111.252 0.836 6.784 1 U 2.746000E+06 0.000000E+00 a 0 0 0 0 1099 117.943 8.163 8.160 1 U 8.044000E+07 0.000000E+00 a 0 775 776 776 1100 117.943 7.919 8.159 1 U 7.705000E+06 0.000000E+00 a 0 775 751 776 1101 120.637 7.923 7.922 1 U 5.134000E+08 0.000000E+00 a 0 0 0 0 1102 119.090 6.760 8.515 1 U 2.120000E+06 0.000000E+00 a 0 491 528 492 1103 118.904 3.879 8.623 1 U 4.724000E+07 0.000000E+00 a 0 304 307 305 1104 119.906 4.616 8.432 1 U 2.571000E+07 0.000000E+00 a 0 44 47 45 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 15 ppm . . . 4.7 . . 34866 1 2 . . N 15 N . 'not observed' 30 ppm . . . 117 . . 34866 1 3 . . H 1 H . 'not observed' 15 ppm . . . 4.7 . . 34866 1 stop_ save_