data_31113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31113 _Entry.Title ; Carboxy terminus of Oleate Hydratase in phosphate buffer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-17 _Entry.Accession_date 2023-10-17 _Entry.Last_release_date 2023-10-25 _Entry.Original_release_date 2023-10-25 _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. Grace C. R. . . 31113 2 C. Radka C. . . . 31113 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Lipid transport' . 31113 'Membrane binding' . 31113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31113 spectral_peak_list 1 31113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 156 31113 '15N chemical shifts' 39 31113 '1H chemical shifts' 336 31113 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 . . 2024-08-12 2023-10-17 update BMRB 'update entry citation' 31113 1 . . 2024-01-26 2023-10-17 original author 'original release' 31113 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UM2 'BMRB Entry Tracking System' 31113 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31113 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38211817 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The carboxy terminus causes interfacial assembly of oleate hydratase on a membrane bilayer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 300 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 105627 _Citation.Page_last 105627 _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 Christopher Radka C. D. . . 31113 1 2 Christy Grace C. R. . . 31113 1 3 Hale Hasdemir H. S. . . 31113 1 4 Yupeng Li Y. . . . 31113 1 5 Carlos Rodriguez C. C. . . 31113 1 6 Patrick Rodrigues P. . . . 31113 1 7 Michael Oldham M. L. . . 31113 1 8 'M Zuhaib' Qayyum M. Z. . . 31113 1 9 Aaron Pitre A. . . . 31113 1 10 William MacCain W. J. . . 31113 1 11 Ravi Kalathur R. C. . . 31113 1 12 Emad Tajkhorshid E. . . . 31113 1 13 Charles Rock C. O. . . 31113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31113 _Assembly.ID 1 _Assembly.Name 'Myosin-cross-reactive antigen' _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 . . . . . . 31113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31113 _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 ; NDHQDLREITKDSKMQKLAL AGFLKKIKGTYIESLLKEHK LL ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'resdidues 500-591' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4906.807 _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 1 550 ASN . 31113 1 2 551 ASP . 31113 1 3 552 HIS . 31113 1 4 553 GLN . 31113 1 5 554 ASP . 31113 1 6 555 LEU . 31113 1 7 556 ARG . 31113 1 8 557 GLU . 31113 1 9 558 ILE . 31113 1 10 559 THR . 31113 1 11 560 LYS . 31113 1 12 561 ASP . 31113 1 13 562 SER . 31113 1 14 563 LYS . 31113 1 15 564 MET . 31113 1 16 565 GLN . 31113 1 17 566 LYS . 31113 1 18 567 LEU . 31113 1 19 568 ALA . 31113 1 20 569 LEU . 31113 1 21 570 ALA . 31113 1 22 571 GLY . 31113 1 23 572 PHE . 31113 1 24 573 LEU . 31113 1 25 574 LYS . 31113 1 26 575 LYS . 31113 1 27 576 ILE . 31113 1 28 577 LYS . 31113 1 29 578 GLY . 31113 1 30 579 THR . 31113 1 31 580 TYR . 31113 1 32 581 ILE . 31113 1 33 582 GLU . 31113 1 34 583 SER . 31113 1 35 584 LEU . 31113 1 36 585 LEU . 31113 1 37 586 LYS . 31113 1 38 587 GLU . 31113 1 39 588 HIS . 31113 1 40 589 LYS . 31113 1 41 590 LEU . 31113 1 42 591 LEU . 31113 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 . ASN 1 1 31113 1 . ASP 2 2 31113 1 . HIS 3 3 31113 1 . GLN 4 4 31113 1 . ASP 5 5 31113 1 . LEU 6 6 31113 1 . ARG 7 7 31113 1 . GLU 8 8 31113 1 . ILE 9 9 31113 1 . THR 10 10 31113 1 . LYS 11 11 31113 1 . ASP 12 12 31113 1 . SER 13 13 31113 1 . LYS 14 14 31113 1 . MET 15 15 31113 1 . GLN 16 16 31113 1 . LYS 17 17 31113 1 . LEU 18 18 31113 1 . ALA 19 19 31113 1 . LEU 20 20 31113 1 . ALA 21 21 31113 1 . GLY 22 22 31113 1 . PHE 23 23 31113 1 . LEU 24 24 31113 1 . LYS 25 25 31113 1 . LYS 26 26 31113 1 . ILE 27 27 31113 1 . LYS 28 28 31113 1 . GLY 29 29 31113 1 . THR 30 30 31113 1 . TYR 31 31 31113 1 . ILE 32 32 31113 1 . GLU 33 33 31113 1 . SER 34 34 31113 1 . LEU 35 35 31113 1 . LEU 36 36 31113 1 . LYS 37 37 31113 1 . GLU 38 38 31113 1 . HIS 39 39 31113 1 . LYS 40 40 31113 1 . LEU 41 41 31113 1 . LEU 42 42 31113 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 31113 _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 . 1545806 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . SA950122_02259 . 31113 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 31113 _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 . . . . . . 'shuttle vector pBUS1-Pcap' . . . 31113 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31113 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM Carboxy terminus of Oleate Hydratase, 50 mM potassium phosphate, 20 mM TRIS, 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 'Carboxy terminus of Oleate Hydratase' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 31113 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 31113 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 31113 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 31113 _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' 50 . mM 31113 1 pH 6 . pH 31113 1 pressure 1 . atm 31113 1 temperature 303 . K 31113 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31113 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee' . . 31113 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31113 1 'peak picking' . 31113 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31113 _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' . . 31113 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31113 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31113 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 31113 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31113 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 31113 _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 31113 _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 . . . 31113 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 31113 _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-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31113 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31113 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31113 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31113 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31113 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 31113 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 31113 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 31113 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 31113 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 31113 _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-1H COSY' . . . 31113 1 2 '2D 1H-1H NOESY' . . . 31113 1 3 '2D 1H-1H TOCSY' . . . 31113 1 4 '2D 1H-13C HSQC' . . . 31113 1 5 '2D 1H-15N HSQC' . . . 31113 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 1 1 ASN H H 1 8.400 0.00 . . . . . . A 550 ASN H1 . 31113 1 2 . 1 . 1 1 1 ASN HA H 1 4.704 0.01 . . . . . . A 550 ASN HA . 31113 1 3 . 1 . 1 1 1 ASN HB2 H 1 2.831 0.00 . . . . . . A 550 ASN HB2 . 31113 1 4 . 1 . 1 1 1 ASN HB3 H 1 2.734 0.00 . . . . . . A 550 ASN HB3 . 31113 1 5 . 1 . 1 1 1 ASN HD21 H 1 7.606 0.00 . . . . . . A 550 ASN HD21 . 31113 1 6 . 1 . 1 1 1 ASN HD22 H 1 6.920 0.00 . . . . . . A 550 ASN HD22 . 31113 1 7 . 1 . 1 1 1 ASN CA C 13 53.511 0.00 . . . . . . A 550 ASN CA . 31113 1 8 . 1 . 1 1 1 ASN CB C 13 39.213 0.01 . . . . . . A 550 ASN CB . 31113 1 9 . 1 . 1 1 1 ASN N N 15 124.545 0.00 . . . . . . A 550 ASN N . 31113 1 10 . 1 . 1 1 1 ASN ND2 N 15 112.857 0.00 . . . . . . A 550 ASN ND2 . 31113 1 11 . 1 . 1 2 2 ASP H H 1 8.443 0.00 . . . . . . A 551 ASP H . 31113 1 12 . 1 . 1 2 2 ASP HA H 1 4.569 0.01 . . . . . . A 551 ASP HA . 31113 1 13 . 1 . 1 2 2 ASP HB2 H 1 2.647 0.00 . . . . . . A 551 ASP HB2 . 31113 1 14 . 1 . 1 2 2 ASP HB3 H 1 2.647 0.00 . . . . . . A 551 ASP HB3 . 31113 1 15 . 1 . 1 2 2 ASP CA C 13 54.471 0.00 . . . . . . A 551 ASP CA . 31113 1 16 . 1 . 1 2 2 ASP CB C 13 41.068 0.00 . . . . . . A 551 ASP CB . 31113 1 17 . 1 . 1 2 2 ASP N N 15 119.993 0.00 . . . . . . A 551 ASP N . 31113 1 18 . 1 . 1 3 3 HIS H H 1 8.381 0.00 . . . . . . A 552 HIS H . 31113 1 19 . 1 . 1 3 3 HIS HA H 1 4.674 0.00 . . . . . . A 552 HIS HA . 31113 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.295 0.01 . . . . . . A 552 HIS HB2 . 31113 1 21 . 1 . 1 3 3 HIS HB3 H 1 3.210 0.00 . . . . . . A 552 HIS HB3 . 31113 1 22 . 1 . 1 3 3 HIS HD2 H 1 7.253 0.01 . . . . . . A 552 HIS HD2 . 31113 1 23 . 1 . 1 3 3 HIS HE1 H 1 8.499 0.01 . . . . . . A 552 HIS HE1 . 31113 1 24 . 1 . 1 3 3 HIS CA C 13 55.824 0.00 . . . . . . A 552 HIS CA . 31113 1 25 . 1 . 1 3 3 HIS CB C 13 29.079 0.00 . . . . . . A 552 HIS CB . 31113 1 26 . 1 . 1 3 3 HIS CD2 C 13 120.165 0.00 . . . . . . A 552 HIS CD2 . 31113 1 27 . 1 . 1 3 3 HIS CE1 C 13 136.816 0.00 . . . . . . A 552 HIS CE1 . 31113 1 28 . 1 . 1 3 3 HIS N N 15 118.194 0.00 . . . . . . A 552 HIS N . 31113 1 29 . 1 . 1 4 4 GLN H H 1 8.357 0.00 . . . . . . A 553 GLN H . 31113 1 30 . 1 . 1 4 4 GLN HA H 1 4.313 0.00 . . . . . . A 553 GLN HA . 31113 1 31 . 1 . 1 4 4 GLN HB2 H 1 2.075 0.00 . . . . . . A 553 GLN HB2 . 31113 1 32 . 1 . 1 4 4 GLN HB3 H 1 1.988 0.00 . . . . . . A 553 GLN HB3 . 31113 1 33 . 1 . 1 4 4 GLN HG2 H 1 2.333 0.00 . . . . . . A 553 GLN HG2 . 31113 1 34 . 1 . 1 4 4 GLN HG3 H 1 2.333 0.00 . . . . . . A 553 GLN HG3 . 31113 1 35 . 1 . 1 4 4 GLN HE21 H 1 7.579 0.00 . . . . . . A 553 GLN HE21 . 31113 1 36 . 1 . 1 4 4 GLN HE22 H 1 6.841 0.00 . . . . . . A 553 GLN HE22 . 31113 1 37 . 1 . 1 4 4 GLN CA C 13 56.307 0.00 . . . . . . A 553 GLN CA . 31113 1 38 . 1 . 1 4 4 GLN CB C 13 29.809 0.00 . . . . . . A 553 GLN CB . 31113 1 39 . 1 . 1 4 4 GLN CG C 13 34.014 0.00 . . . . . . A 553 GLN CG . 31113 1 40 . 1 . 1 4 4 GLN N N 15 121.250 0.00 . . . . . . A 553 GLN N . 31113 1 41 . 1 . 1 4 4 GLN NE2 N 15 112.450 0.00 . . . . . . A 553 GLN NE2 . 31113 1 42 . 1 . 1 5 5 ASP H H 1 8.502 0.00 . . . . . . A 554 ASP H . 31113 1 43 . 1 . 1 5 5 ASP HA H 1 4.622 0.01 . . . . . . A 554 ASP HA . 31113 1 44 . 1 . 1 5 5 ASP HB2 H 1 2.782 0.00 . . . . . . A 554 ASP HB2 . 31113 1 45 . 1 . 1 5 5 ASP HB3 H 1 2.651 0.01 . . . . . . A 554 ASP HB3 . 31113 1 46 . 1 . 1 5 5 ASP CA C 13 54.392 0.00 . . . . . . A 554 ASP CA . 31113 1 47 . 1 . 1 5 5 ASP CB C 13 41.373 0.00 . . . . . . A 554 ASP CB . 31113 1 48 . 1 . 1 5 5 ASP N N 15 121.759 0.00 . . . . . . A 554 ASP N . 31113 1 49 . 1 . 1 6 6 LEU H H 1 8.327 0.00 . . . . . . A 555 LEU H . 31113 1 50 . 1 . 1 6 6 LEU HA H 1 4.308 0.00 . . . . . . A 555 LEU HA . 31113 1 51 . 1 . 1 6 6 LEU HB2 H 1 1.685 0.01 . . . . . . A 555 LEU HB2 . 31113 1 52 . 1 . 1 6 6 LEU HB3 H 1 1.657 0.00 . . . . . . A 555 LEU HB3 . 31113 1 53 . 1 . 1 6 6 LEU HG H 1 1.699 0.00 . . . . . . A 555 LEU HG . 31113 1 54 . 1 . 1 6 6 LEU HD11 H 1 0.925 0.01 . . . . . . A 555 LEU HD11 . 31113 1 55 . 1 . 1 6 6 LEU HD12 H 1 0.925 0.01 . . . . . . A 555 LEU HD12 . 31113 1 56 . 1 . 1 6 6 LEU HD13 H 1 0.925 0.01 . . . . . . A 555 LEU HD13 . 31113 1 57 . 1 . 1 6 6 LEU HD21 H 1 0.872 0.00 . . . . . . A 555 LEU HD21 . 31113 1 58 . 1 . 1 6 6 LEU HD22 H 1 0.872 0.00 . . . . . . A 555 LEU HD22 . 31113 1 59 . 1 . 1 6 6 LEU HD23 H 1 0.872 0.00 . . . . . . A 555 LEU HD23 . 31113 1 60 . 1 . 1 6 6 LEU CA C 13 55.898 0.00 . . . . . . A 555 LEU CA . 31113 1 61 . 1 . 1 6 6 LEU CB C 13 42.131 0.01 . . . . . . A 555 LEU CB . 31113 1 62 . 1 . 1 6 6 LEU CG C 13 27.240 0.00 . . . . . . A 555 LEU CG . 31113 1 63 . 1 . 1 6 6 LEU CD1 C 13 25.160 0.00 . . . . . . A 555 LEU CD1 . 31113 1 64 . 1 . 1 6 6 LEU CD2 C 13 23.615 0.00 . . . . . . A 555 LEU CD2 . 31113 1 65 . 1 . 1 6 6 LEU N N 15 123.278 0.00 . . . . . . A 555 LEU N . 31113 1 66 . 1 . 1 7 7 ARG H H 1 8.295 0.00 . . . . . . A 556 ARG H . 31113 1 67 . 1 . 1 7 7 ARG HA H 1 4.244 0.00 . . . . . . A 556 ARG HA . 31113 1 68 . 1 . 1 7 7 ARG HB2 H 1 1.872 0.00 . . . . . . A 556 ARG HB2 . 31113 1 69 . 1 . 1 7 7 ARG HB3 H 1 1.872 0.00 . . . . . . A 556 ARG HB3 . 31113 1 70 . 1 . 1 7 7 ARG HG2 H 1 1.669 0.01 . . . . . . A 556 ARG HG2 . 31113 1 71 . 1 . 1 7 7 ARG HG3 H 1 1.669 0.01 . . . . . . A 556 ARG HG3 . 31113 1 72 . 1 . 1 7 7 ARG HD2 H 1 3.234 0.00 . . . . . . A 556 ARG HD2 . 31113 1 73 . 1 . 1 7 7 ARG HD3 H 1 3.234 0.00 . . . . . . A 556 ARG HD3 . 31113 1 74 . 1 . 1 7 7 ARG HE H 1 7.468 0.00 . . . . . . A 556 ARG HE . 31113 1 75 . 1 . 1 7 7 ARG CA C 13 57.128 0.00 . . . . . . A 556 ARG CA . 31113 1 76 . 1 . 1 7 7 ARG CB C 13 30.686 0.00 . . . . . . A 556 ARG CB . 31113 1 77 . 1 . 1 7 7 ARG CG C 13 27.260 0.00 . . . . . . A 556 ARG CG . 31113 1 78 . 1 . 1 7 7 ARG CD C 13 43.540 0.00 . . . . . . A 556 ARG CD . 31113 1 79 . 1 . 1 7 7 ARG N N 15 120.664 0.00 . . . . . . A 556 ARG N . 31113 1 80 . 1 . 1 8 8 GLU H H 1 8.247 0.00 . . . . . . A 557 GLU H . 31113 1 81 . 1 . 1 8 8 GLU HA H 1 4.293 0.00 . . . . . . A 557 GLU HA . 31113 1 82 . 1 . 1 8 8 GLU HB2 H 1 2.083 0.01 . . . . . . A 557 GLU HB2 . 31113 1 83 . 1 . 1 8 8 GLU HB3 H 1 1.997 0.00 . . . . . . A 557 GLU HB3 . 31113 1 84 . 1 . 1 8 8 GLU HG2 H 1 2.307 0.00 . . . . . . A 557 GLU HG2 . 31113 1 85 . 1 . 1 8 8 GLU HG3 H 1 2.253 0.01 . . . . . . A 557 GLU HG3 . 31113 1 86 . 1 . 1 8 8 GLU CA C 13 57.014 0.00 . . . . . . A 557 GLU CA . 31113 1 87 . 1 . 1 8 8 GLU CB C 13 30.265 0.00 . . . . . . A 557 GLU CB . 31113 1 88 . 1 . 1 8 8 GLU CG C 13 36.353 0.00 . . . . . . A 557 GLU CG . 31113 1 89 . 1 . 1 8 8 GLU N N 15 120.669 0.00 . . . . . . A 557 GLU N . 31113 1 90 . 1 . 1 9 9 ILE H H 1 8.088 0.00 . . . . . . A 558 ILE H . 31113 1 91 . 1 . 1 9 9 ILE HA H 1 4.208 0.00 . . . . . . A 558 ILE HA . 31113 1 92 . 1 . 1 9 9 ILE HB H 1 1.941 0.00 . . . . . . A 558 ILE HB . 31113 1 93 . 1 . 1 9 9 ILE HG12 H 1 1.522 0.00 . . . . . . A 558 ILE HG12 . 31113 1 94 . 1 . 1 9 9 ILE HG13 H 1 1.247 0.00 . . . . . . A 558 ILE HG13 . 31113 1 95 . 1 . 1 9 9 ILE HG21 H 1 0.938 0.00 . . . . . . A 558 ILE HG21 . 31113 1 96 . 1 . 1 9 9 ILE HG22 H 1 0.938 0.00 . . . . . . A 558 ILE HG22 . 31113 1 97 . 1 . 1 9 9 ILE HG23 H 1 0.938 0.00 . . . . . . A 558 ILE HG23 . 31113 1 98 . 1 . 1 9 9 ILE HD11 H 1 0.875 0.00 . . . . . . A 558 ILE HD11 . 31113 1 99 . 1 . 1 9 9 ILE HD12 H 1 0.875 0.00 . . . . . . A 558 ILE HD12 . 31113 1 100 . 1 . 1 9 9 ILE HD13 H 1 0.875 0.00 . . . . . . A 558 ILE HD13 . 31113 1 101 . 1 . 1 9 9 ILE CA C 13 62.003 0.00 . . . . . . A 558 ILE CA . 31113 1 102 . 1 . 1 9 9 ILE CB C 13 38.680 0.00 . . . . . . A 558 ILE CB . 31113 1 103 . 1 . 1 9 9 ILE CG1 C 13 27.699 0.00 . . . . . . A 558 ILE CG1 . 31113 1 104 . 1 . 1 9 9 ILE CG2 C 13 17.791 0.00 . . . . . . A 558 ILE CG2 . 31113 1 105 . 1 . 1 9 9 ILE CD1 C 13 13.281 0.00 . . . . . . A 558 ILE CD1 . 31113 1 106 . 1 . 1 9 9 ILE N N 15 120.991 0.00 . . . . . . A 558 ILE N . 31113 1 107 . 1 . 1 10 10 THR H H 1 8.069 0.00 . . . . . . A 559 THR H . 31113 1 108 . 1 . 1 10 10 THR HA H 1 4.348 0.01 . . . . . . A 559 THR HA . 31113 1 109 . 1 . 1 10 10 THR HB H 1 4.316 0.00 . . . . . . A 559 THR HB . 31113 1 110 . 1 . 1 10 10 THR HG21 H 1 1.251 0.00 . . . . . . A 559 THR HG21 . 31113 1 111 . 1 . 1 10 10 THR HG22 H 1 1.251 0.00 . . . . . . A 559 THR HG22 . 31113 1 112 . 1 . 1 10 10 THR HG23 H 1 1.251 0.00 . . . . . . A 559 THR HG23 . 31113 1 113 . 1 . 1 10 10 THR CA C 13 62.340 0.00 . . . . . . A 559 THR CA . 31113 1 114 . 1 . 1 10 10 THR CB C 13 70.001 0.00 . . . . . . A 559 THR CB . 31113 1 115 . 1 . 1 10 10 THR CG2 C 13 21.962 0.00 . . . . . . A 559 THR CG2 . 31113 1 116 . 1 . 1 10 10 THR N N 15 116.320 0.00 . . . . . . A 559 THR N . 31113 1 117 . 1 . 1 11 11 LYS H H 1 8.212 0.00 . . . . . . A 560 LYS H . 31113 1 118 . 1 . 1 11 11 LYS HA H 1 4.283 0.01 . . . . . . A 560 LYS HA . 31113 1 119 . 1 . 1 11 11 LYS HB2 H 1 1.877 0.00 . . . . . . A 560 LYS HB2 . 31113 1 120 . 1 . 1 11 11 LYS HB3 H 1 1.877 0.00 . . . . . . A 560 LYS HB3 . 31113 1 121 . 1 . 1 11 11 LYS HG2 H 1 1.562 0.00 . . . . . . A 560 LYS HG2 . 31113 1 122 . 1 . 1 11 11 LYS HG3 H 1 1.436 0.00 . . . . . . A 560 LYS HG3 . 31113 1 123 . 1 . 1 11 11 LYS HD2 H 1 1.699 0.00 . . . . . . A 560 LYS HD2 . 31113 1 124 . 1 . 1 11 11 LYS HD3 H 1 1.699 0.00 . . . . . . A 560 LYS HD3 . 31113 1 125 . 1 . 1 11 11 LYS HE2 H 1 3.012 0.00 . . . . . . A 560 LYS HE2 . 31113 1 126 . 1 . 1 11 11 LYS HE3 H 1 3.012 0.00 . . . . . . A 560 LYS HE3 . 31113 1 127 . 1 . 1 11 11 LYS CA C 13 57.411 0.00 . . . . . . A 560 LYS CA . 31113 1 128 . 1 . 1 11 11 LYS CB C 13 32.382 0.00 . . . . . . A 560 LYS CB . 31113 1 129 . 1 . 1 11 11 LYS CG C 13 24.598 0.01 . . . . . . A 560 LYS CG . 31113 1 130 . 1 . 1 11 11 LYS CD C 13 29.264 0.00 . . . . . . A 560 LYS CD . 31113 1 131 . 1 . 1 11 11 LYS CE C 13 42.280 0.00 . . . . . . A 560 LYS CE . 31113 1 132 . 1 . 1 11 11 LYS N N 15 123.024 0.00 . . . . . . A 560 LYS N . 31113 1 133 . 1 . 1 12 12 ASP H H 1 8.246 0.00 . . . . . . A 561 ASP H . 31113 1 134 . 1 . 1 12 12 ASP HA H 1 4.643 0.01 . . . . . . A 561 ASP HA . 31113 1 135 . 1 . 1 12 12 ASP HB2 H 1 2.765 0.00 . . . . . . A 561 ASP HB2 . 31113 1 136 . 1 . 1 12 12 ASP HB3 H 1 2.687 0.01 . . . . . . A 561 ASP HB3 . 31113 1 137 . 1 . 1 12 12 ASP CA C 13 55.003 0.00 . . . . . . A 561 ASP CA . 31113 1 138 . 1 . 1 12 12 ASP CB C 13 41.512 0.01 . . . . . . A 561 ASP CB . 31113 1 139 . 1 . 1 12 12 ASP N N 15 120.571 0.00 . . . . . . A 561 ASP N . 31113 1 140 . 1 . 1 13 13 SER H H 1 8.317 0.00 . . . . . . A 562 SER H . 31113 1 141 . 1 . 1 13 13 SER HA H 1 4.361 0.00 . . . . . . A 562 SER HA . 31113 1 142 . 1 . 1 13 13 SER HB2 H 1 4.013 0.00 . . . . . . A 562 SER HB2 . 31113 1 143 . 1 . 1 13 13 SER HB3 H 1 3.947 0.00 . . . . . . A 562 SER HB3 . 31113 1 144 . 1 . 1 13 13 SER CA C 13 59.952 0.00 . . . . . . A 562 SER CA . 31113 1 145 . 1 . 1 13 13 SER CB C 13 63.608 0.00 . . . . . . A 562 SER CB . 31113 1 146 . 1 . 1 13 13 SER N N 15 117.370 0.00 . . . . . . A 562 SER N . 31113 1 147 . 1 . 1 14 14 LYS H H 1 8.351 0.00 . . . . . . A 563 LYS H . 31113 1 148 . 1 . 1 14 14 LYS HA H 1 4.177 0.00 . . . . . . A 563 LYS HA . 31113 1 149 . 1 . 1 14 14 LYS HB2 H 1 1.918 0.01 . . . . . . A 563 LYS HB2 . 31113 1 150 . 1 . 1 14 14 LYS HB3 H 1 1.918 0.01 . . . . . . A 563 LYS HB3 . 31113 1 151 . 1 . 1 14 14 LYS HG2 H 1 1.450 0.00 . . . . . . A 563 LYS HG2 . 31113 1 152 . 1 . 1 14 14 LYS HG3 H 1 1.450 0.00 . . . . . . A 563 LYS HG3 . 31113 1 153 . 1 . 1 14 14 LYS HD2 H 1 1.710 0.00 . . . . . . A 563 LYS HD2 . 31113 1 154 . 1 . 1 14 14 LYS HD3 H 1 1.710 0.00 . . . . . . A 563 LYS HD3 . 31113 1 155 . 1 . 1 14 14 LYS HE2 H 1 3.011 0.01 . . . . . . A 563 LYS HE2 . 31113 1 156 . 1 . 1 14 14 LYS HE3 H 1 3.011 0.01 . . . . . . A 563 LYS HE3 . 31113 1 157 . 1 . 1 14 14 LYS CA C 13 58.744 0.00 . . . . . . A 563 LYS CA . 31113 1 158 . 1 . 1 14 14 LYS CB C 13 32.417 0.00 . . . . . . A 563 LYS CB . 31113 1 159 . 1 . 1 14 14 LYS CG C 13 24.857 0.00 . . . . . . A 563 LYS CG . 31113 1 160 . 1 . 1 14 14 LYS CD C 13 29.049 0.00 . . . . . . A 563 LYS CD . 31113 1 161 . 1 . 1 14 14 LYS CE C 13 42.281 0.00 . . . . . . A 563 LYS CE . 31113 1 162 . 1 . 1 14 14 LYS N N 15 123.035 0.00 . . . . . . A 563 LYS N . 31113 1 163 . 1 . 1 15 15 MET H H 1 8.208 0.00 . . . . . . A 564 MET H . 31113 1 164 . 1 . 1 15 15 MET HA H 1 4.365 0.00 . . . . . . A 564 MET HA . 31113 1 165 . 1 . 1 15 15 MET HB2 H 1 2.163 0.00 . . . . . . A 564 MET HB2 . 31113 1 166 . 1 . 1 15 15 MET HB3 H 1 2.119 0.01 . . . . . . A 564 MET HB3 . 31113 1 167 . 1 . 1 15 15 MET HG2 H 1 2.715 0.00 . . . . . . A 564 MET HG2 . 31113 1 168 . 1 . 1 15 15 MET HG3 H 1 2.612 0.01 . . . . . . A 564 MET HG3 . 31113 1 169 . 1 . 1 15 15 MET HE1 H 1 2.112 0.00 . . . . . . A 564 MET HE1 . 31113 1 170 . 1 . 1 15 15 MET HE2 H 1 2.112 0.00 . . . . . . A 564 MET HE2 . 31113 1 171 . 1 . 1 15 15 MET HE3 H 1 2.112 0.00 . . . . . . A 564 MET HE3 . 31113 1 172 . 1 . 1 15 15 MET CA C 13 57.247 0.00 . . . . . . A 564 MET CA . 31113 1 173 . 1 . 1 15 15 MET CB C 13 32.400 0.00 . . . . . . A 564 MET CB . 31113 1 174 . 1 . 1 15 15 MET CG C 13 32.456 0.00 . . . . . . A 564 MET CG . 31113 1 175 . 1 . 1 15 15 MET CE C 13 17.339 0.00 . . . . . . A 564 MET CE . 31113 1 176 . 1 . 1 15 15 MET N N 15 118.644 0.00 . . . . . . A 564 MET N . 31113 1 177 . 1 . 1 16 16 GLN H H 1 8.215 0.00 . . . . . . A 565 GLN H . 31113 1 178 . 1 . 1 16 16 GLN HA H 1 4.160 0.00 . . . . . . A 565 GLN HA . 31113 1 179 . 1 . 1 16 16 GLN HB2 H 1 2.150 0.00 . . . . . . A 565 GLN HB2 . 31113 1 180 . 1 . 1 16 16 GLN HB3 H 1 2.150 0.00 . . . . . . A 565 GLN HB3 . 31113 1 181 . 1 . 1 16 16 GLN HG2 H 1 2.471 0.01 . . . . . . A 565 GLN HG2 . 31113 1 182 . 1 . 1 16 16 GLN HG3 H 1 2.386 0.01 . . . . . . A 565 GLN HG3 . 31113 1 183 . 1 . 1 16 16 GLN HE21 H 1 7.480 0.00 . . . . . . A 565 GLN HE21 . 31113 1 184 . 1 . 1 16 16 GLN HE22 H 1 6.852 0.00 . . . . . . A 565 GLN HE22 . 31113 1 185 . 1 . 1 16 16 GLN CA C 13 58.182 0.00 . . . . . . A 565 GLN CA . 31113 1 186 . 1 . 1 16 16 GLN CB C 13 28.970 0.00 . . . . . . A 565 GLN CB . 31113 1 187 . 1 . 1 16 16 GLN CG C 13 34.260 0.01 . . . . . . A 565 GLN CG . 31113 1 188 . 1 . 1 16 16 GLN N N 15 120.476 0.00 . . . . . . A 565 GLN N . 31113 1 189 . 1 . 1 16 16 GLN NE2 N 15 111.654 0.00 . . . . . . A 565 GLN NE2 . 31113 1 190 . 1 . 1 17 17 LYS H H 1 8.119 0.01 . . . . . . A 566 LYS H . 31113 1 191 . 1 . 1 17 17 LYS HA H 1 4.129 0.01 . . . . . . A 566 LYS HA . 31113 1 192 . 1 . 1 17 17 LYS HB2 H 1 1.917 0.00 . . . . . . A 566 LYS HB2 . 31113 1 193 . 1 . 1 17 17 LYS HB3 H 1 1.917 0.00 . . . . . . A 566 LYS HB3 . 31113 1 194 . 1 . 1 17 17 LYS HG2 H 1 1.491 0.00 . . . . . . A 566 LYS HG2 . 31113 1 195 . 1 . 1 17 17 LYS HG3 H 1 1.491 0.00 . . . . . . A 566 LYS HG3 . 31113 1 196 . 1 . 1 17 17 LYS HD2 H 1 1.703 0.00 . . . . . . A 566 LYS HD2 . 31113 1 197 . 1 . 1 17 17 LYS HD3 H 1 1.703 0.00 . . . . . . A 566 LYS HD3 . 31113 1 198 . 1 . 1 17 17 LYS HE2 H 1 3.014 0.01 . . . . . . A 566 LYS HE2 . 31113 1 199 . 1 . 1 17 17 LYS HE3 H 1 3.014 0.01 . . . . . . A 566 LYS HE3 . 31113 1 200 . 1 . 1 17 17 LYS CA C 13 58.888 0.00 . . . . . . A 566 LYS CA . 31113 1 201 . 1 . 1 17 17 LYS CB C 13 32.448 0.00 . . . . . . A 566 LYS CB . 31113 1 202 . 1 . 1 17 17 LYS CG C 13 24.872 0.00 . . . . . . A 566 LYS CG . 31113 1 203 . 1 . 1 17 17 LYS CD C 13 29.449 0.00 . . . . . . A 566 LYS CD . 31113 1 204 . 1 . 1 17 17 LYS CE C 13 42.304 0.00 . . . . . . A 566 LYS CE . 31113 1 205 . 1 . 1 17 17 LYS N N 15 120.355 0.00 . . . . . . A 566 LYS N . 31113 1 206 . 1 . 1 18 18 LEU H H 1 8.032 0.00 . . . . . . A 567 LEU H . 31113 1 207 . 1 . 1 18 18 LEU HA H 1 4.241 0.00 . . . . . . A 567 LEU HA . 31113 1 208 . 1 . 1 18 18 LEU HB2 H 1 1.821 0.00 . . . . . . A 567 LEU HB2 . 31113 1 209 . 1 . 1 18 18 LEU HB3 H 1 1.634 0.00 . . . . . . A 567 LEU HB3 . 31113 1 210 . 1 . 1 18 18 LEU HG H 1 1.757 0.00 . . . . . . A 567 LEU HG . 31113 1 211 . 1 . 1 18 18 LEU HD11 H 1 0.944 0.00 . . . . . . A 567 LEU HD11 . 31113 1 212 . 1 . 1 18 18 LEU HD12 H 1 0.944 0.00 . . . . . . A 567 LEU HD12 . 31113 1 213 . 1 . 1 18 18 LEU HD13 H 1 0.944 0.00 . . . . . . A 567 LEU HD13 . 31113 1 214 . 1 . 1 18 18 LEU HD21 H 1 0.899 0.00 . . . . . . A 567 LEU HD21 . 31113 1 215 . 1 . 1 18 18 LEU HD22 H 1 0.899 0.00 . . . . . . A 567 LEU HD22 . 31113 1 216 . 1 . 1 18 18 LEU HD23 H 1 0.899 0.00 . . . . . . A 567 LEU HD23 . 31113 1 217 . 1 . 1 18 18 LEU CA C 13 57.191 0.00 . . . . . . A 567 LEU CA . 31113 1 218 . 1 . 1 18 18 LEU CB C 13 42.230 0.00 . . . . . . A 567 LEU CB . 31113 1 219 . 1 . 1 18 18 LEU CG C 13 27.186 0.00 . . . . . . A 567 LEU CG . 31113 1 220 . 1 . 1 18 18 LEU CD1 C 13 25.182 0.00 . . . . . . A 567 LEU CD1 . 31113 1 221 . 1 . 1 18 18 LEU CD2 C 13 24.502 0.00 . . . . . . A 567 LEU CD2 . 31113 1 222 . 1 . 1 18 18 LEU N N 15 121.079 0.00 . . . . . . A 567 LEU N . 31113 1 223 . 1 . 1 19 19 ALA H H 1 8.196 0.00 . . . . . . A 568 ALA H . 31113 1 224 . 1 . 1 19 19 ALA HA H 1 4.286 0.00 . . . . . . A 568 ALA HA . 31113 1 225 . 1 . 1 19 19 ALA HB1 H 1 1.527 0.00 . . . . . . A 568 ALA HB1 . 31113 1 226 . 1 . 1 19 19 ALA HB2 H 1 1.527 0.00 . . . . . . A 568 ALA HB2 . 31113 1 227 . 1 . 1 19 19 ALA HB3 H 1 1.527 0.00 . . . . . . A 568 ALA HB3 . 31113 1 228 . 1 . 1 19 19 ALA CA C 13 54.180 0.00 . . . . . . A 568 ALA CA . 31113 1 229 . 1 . 1 19 19 ALA CB C 13 18.488 0.00 . . . . . . A 568 ALA CB . 31113 1 230 . 1 . 1 19 19 ALA N N 15 123.734 0.00 . . . . . . A 568 ALA N . 31113 1 231 . 1 . 1 20 20 LEU H H 1 8.072 0.00 . . . . . . A 569 LEU H . 31113 1 232 . 1 . 1 20 20 LEU HA H 1 4.206 0.00 . . . . . . A 569 LEU HA . 31113 1 233 . 1 . 1 20 20 LEU HB2 H 1 1.826 0.00 . . . . . . A 569 LEU HB2 . 31113 1 234 . 1 . 1 20 20 LEU HB3 H 1 1.712 0.00 . . . . . . A 569 LEU HB3 . 31113 1 235 . 1 . 1 20 20 LEU HG H 1 1.866 0.00 . . . . . . A 569 LEU HG . 31113 1 236 . 1 . 1 20 20 LEU HD11 H 1 0.892 0.00 . . . . . . A 569 LEU HD11 . 31113 1 237 . 1 . 1 20 20 LEU HD12 H 1 0.892 0.00 . . . . . . A 569 LEU HD12 . 31113 1 238 . 1 . 1 20 20 LEU HD13 H 1 0.892 0.00 . . . . . . A 569 LEU HD13 . 31113 1 239 . 1 . 1 20 20 LEU HD21 H 1 0.910 0.00 . . . . . . A 569 LEU HD21 . 31113 1 240 . 1 . 1 20 20 LEU HD22 H 1 0.910 0.00 . . . . . . A 569 LEU HD22 . 31113 1 241 . 1 . 1 20 20 LEU HD23 H 1 0.910 0.00 . . . . . . A 569 LEU HD23 . 31113 1 242 . 1 . 1 20 20 LEU CA C 13 57.254 0.00 . . . . . . A 569 LEU CA . 31113 1 243 . 1 . 1 20 20 LEU CB C 13 42.018 0.01 . . . . . . A 569 LEU CB . 31113 1 244 . 1 . 1 20 20 LEU CG C 13 27.081 0.00 . . . . . . A 569 LEU CG . 31113 1 245 . 1 . 1 20 20 LEU CD1 C 13 25.582 0.00 . . . . . . A 569 LEU CD1 . 31113 1 246 . 1 . 1 20 20 LEU CD2 C 13 24.562 0.00 . . . . . . A 569 LEU CD2 . 31113 1 247 . 1 . 1 20 20 LEU N N 15 116.862 0.00 . . . . . . A 569 LEU N . 31113 1 248 . 1 . 1 21 21 ALA H H 1 8.135 0.00 . . . . . . A 570 ALA H . 31113 1 249 . 1 . 1 21 21 ALA HA H 1 4.118 0.00 . . . . . . A 570 ALA HA . 31113 1 250 . 1 . 1 21 21 ALA HB1 H 1 1.526 0.00 . . . . . . A 570 ALA HB1 . 31113 1 251 . 1 . 1 21 21 ALA HB2 H 1 1.526 0.00 . . . . . . A 570 ALA HB2 . 31113 1 252 . 1 . 1 21 21 ALA HB3 H 1 1.526 0.00 . . . . . . A 570 ALA HB3 . 31113 1 253 . 1 . 1 21 21 ALA CA C 13 55.247 0.00 . . . . . . A 570 ALA CA . 31113 1 254 . 1 . 1 21 21 ALA CB C 13 18.760 0.00 . . . . . . A 570 ALA CB . 31113 1 255 . 1 . 1 21 21 ALA N N 15 121.234 0.00 . . . . . . A 570 ALA N . 31113 1 256 . 1 . 1 22 22 GLY H H 1 8.191 0.01 . . . . . . A 571 GLY H . 31113 1 257 . 1 . 1 22 22 GLY HA2 H 1 3.985 0.00 . . . . . . A 571 GLY HA2 . 31113 1 258 . 1 . 1 22 22 GLY HA3 H 1 3.899 0.01 . . . . . . A 571 GLY HA3 . 31113 1 259 . 1 . 1 22 22 GLY CA C 13 46.944 0.00 . . . . . . A 571 GLY CA . 31113 1 260 . 1 . 1 22 22 GLY N N 15 105.681 0.00 . . . . . . A 571 GLY N . 31113 1 261 . 1 . 1 23 23 PHE H H 1 8.009 0.00 . . . . . . A 572 PHE H . 31113 1 262 . 1 . 1 23 23 PHE HA H 1 4.310 0.00 . . . . . . A 572 PHE HA . 31113 1 263 . 1 . 1 23 23 PHE HB2 H 1 3.165 0.00 . . . . . . A 572 PHE HB2 . 31113 1 264 . 1 . 1 23 23 PHE HB3 H 1 3.165 0.00 . . . . . . A 572 PHE HB3 . 31113 1 265 . 1 . 1 23 23 PHE HD1 H 1 7.090 0.00 . . . . . . A 572 PHE HD1 . 31113 1 266 . 1 . 1 23 23 PHE HD2 H 1 7.090 0.00 . . . . . . A 572 PHE HD2 . 31113 1 267 . 1 . 1 23 23 PHE HE1 H 1 7.088 0.00 . . . . . . A 572 PHE HE1 . 31113 1 268 . 1 . 1 23 23 PHE HE2 H 1 7.088 0.00 . . . . . . A 572 PHE HE2 . 31113 1 269 . 1 . 1 23 23 PHE HZ H 1 7.001 0.00 . . . . . . A 572 PHE HZ . 31113 1 270 . 1 . 1 23 23 PHE CA C 13 60.615 0.00 . . . . . . A 572 PHE CA . 31113 1 271 . 1 . 1 23 23 PHE CB C 13 39.700 0.00 . . . . . . A 572 PHE CB . 31113 1 272 . 1 . 1 23 23 PHE CD2 C 13 131.807 0.00 . . . . . . A 572 PHE CD2 . 31113 1 273 . 1 . 1 23 23 PHE CE1 C 13 130.881 0.02 . . . . . . A 572 PHE CE1 . 31113 1 274 . 1 . 1 23 23 PHE CZ C 13 129.007 0.02 . . . . . . A 572 PHE CZ . 31113 1 275 . 1 . 1 23 23 PHE N N 15 123.171 0.00 . . . . . . A 572 PHE N . 31113 1 276 . 1 . 1 24 24 LEU H H 1 8.342 0.00 . . . . . . A 573 LEU H . 31113 1 277 . 1 . 1 24 24 LEU HA H 1 3.823 0.00 . . . . . . A 573 LEU HA . 31113 1 278 . 1 . 1 24 24 LEU HB2 H 1 1.806 0.00 . . . . . . A 573 LEU HB2 . 31113 1 279 . 1 . 1 24 24 LEU HB3 H 1 1.457 0.01 . . . . . . A 573 LEU HB3 . 31113 1 280 . 1 . 1 24 24 LEU HG H 1 1.836 0.00 . . . . . . A 573 LEU HG . 31113 1 281 . 1 . 1 24 24 LEU HD11 H 1 0.885 0.00 . . . . . . A 573 LEU HD11 . 31113 1 282 . 1 . 1 24 24 LEU HD12 H 1 0.885 0.00 . . . . . . A 573 LEU HD12 . 31113 1 283 . 1 . 1 24 24 LEU HD13 H 1 0.885 0.00 . . . . . . A 573 LEU HD13 . 31113 1 284 . 1 . 1 24 24 LEU HD21 H 1 0.832 0.00 . . . . . . A 573 LEU HD21 . 31113 1 285 . 1 . 1 24 24 LEU HD22 H 1 0.832 0.00 . . . . . . A 573 LEU HD22 . 31113 1 286 . 1 . 1 24 24 LEU HD23 H 1 0.832 0.00 . . . . . . A 573 LEU HD23 . 31113 1 287 . 1 . 1 24 24 LEU CA C 13 57.214 0.00 . . . . . . A 573 LEU CA . 31113 1 288 . 1 . 1 24 24 LEU CB C 13 41.257 0.01 . . . . . . A 573 LEU CB . 31113 1 289 . 1 . 1 24 24 LEU CG C 13 27.084 0.00 . . . . . . A 573 LEU CG . 31113 1 290 . 1 . 1 24 24 LEU CD1 C 13 24.917 0.00 . . . . . . A 573 LEU CD1 . 31113 1 291 . 1 . 1 24 24 LEU CD2 C 13 22.967 0.00 . . . . . . A 573 LEU CD2 . 31113 1 292 . 1 . 1 24 24 LEU N N 15 118.031 0.00 . . . . . . A 573 LEU N . 31113 1 293 . 1 . 1 25 25 LYS H H 1 7.677 0.00 . . . . . . A 574 LYS H . 31113 1 294 . 1 . 1 25 25 LYS HA H 1 4.040 0.00 . . . . . . A 574 LYS HA . 31113 1 295 . 1 . 1 25 25 LYS HB2 H 1 1.913 0.00 . . . . . . A 574 LYS HB2 . 31113 1 296 . 1 . 1 25 25 LYS HB3 H 1 1.840 0.00 . . . . . . A 574 LYS HB3 . 31113 1 297 . 1 . 1 25 25 LYS HG2 H 1 1.564 0.00 . . . . . . A 574 LYS HG2 . 31113 1 298 . 1 . 1 25 25 LYS HG3 H 1 1.456 0.00 . . . . . . A 574 LYS HG3 . 31113 1 299 . 1 . 1 25 25 LYS HD2 H 1 1.722 0.00 . . . . . . A 574 LYS HD2 . 31113 1 300 . 1 . 1 25 25 LYS HD3 H 1 1.722 0.00 . . . . . . A 574 LYS HD3 . 31113 1 301 . 1 . 1 25 25 LYS HE2 H 1 3.014 0.00 . . . . . . A 574 LYS HE2 . 31113 1 302 . 1 . 1 25 25 LYS HE3 H 1 3.014 0.00 . . . . . . A 574 LYS HE3 . 31113 1 303 . 1 . 1 25 25 LYS CA C 13 59.008 0.00 . . . . . . A 574 LYS CA . 31113 1 304 . 1 . 1 25 25 LYS CB C 13 32.877 0.00 . . . . . . A 574 LYS CB . 31113 1 305 . 1 . 1 25 25 LYS CG C 13 25.318 0.00 . . . . . . A 574 LYS CG . 31113 1 306 . 1 . 1 25 25 LYS CD C 13 29.418 0.00 . . . . . . A 574 LYS CD . 31113 1 307 . 1 . 1 25 25 LYS CE C 13 42.265 0.00 . . . . . . A 574 LYS CE . 31113 1 308 . 1 . 1 25 25 LYS N N 15 117.832 0.00 . . . . . . A 574 LYS N . 31113 1 309 . 1 . 1 26 26 LYS H H 1 7.626 0.00 . . . . . . A 575 LYS H . 31113 1 310 . 1 . 1 26 26 LYS HA H 1 4.164 0.01 . . . . . . A 575 LYS HA . 31113 1 311 . 1 . 1 26 26 LYS HB2 H 1 1.905 0.01 . . . . . . A 575 LYS HB2 . 31113 1 312 . 1 . 1 26 26 LYS HB3 H 1 1.863 0.00 . . . . . . A 575 LYS HB3 . 31113 1 313 . 1 . 1 26 26 LYS HG2 H 1 1.546 0.00 . . . . . . A 575 LYS HG2 . 31113 1 314 . 1 . 1 26 26 LYS HG3 H 1 1.458 0.00 . . . . . . A 575 LYS HG3 . 31113 1 315 . 1 . 1 26 26 LYS HD2 H 1 1.691 0.00 . . . . . . A 575 LYS HD2 . 31113 1 316 . 1 . 1 26 26 LYS HD3 H 1 1.691 0.00 . . . . . . A 575 LYS HD3 . 31113 1 317 . 1 . 1 26 26 LYS HE2 H 1 3.009 0.00 . . . . . . A 575 LYS HE2 . 31113 1 318 . 1 . 1 26 26 LYS HE3 H 1 3.009 0.00 . . . . . . A 575 LYS HE3 . 31113 1 319 . 1 . 1 26 26 LYS CA C 13 58.199 0.00 . . . . . . A 575 LYS CA . 31113 1 320 . 1 . 1 26 26 LYS CB C 13 32.892 0.01 . . . . . . A 575 LYS CB . 31113 1 321 . 1 . 1 26 26 LYS CG C 13 25.279 0.01 . . . . . . A 575 LYS CG . 31113 1 322 . 1 . 1 26 26 LYS CD C 13 29.281 0.00 . . . . . . A 575 LYS CD . 31113 1 323 . 1 . 1 26 26 LYS CE C 13 42.327 0.00 . . . . . . A 575 LYS CE . 31113 1 324 . 1 . 1 26 26 LYS N N 15 118.283 0.00 . . . . . . A 575 LYS N . 31113 1 325 . 1 . 1 27 27 ILE H H 1 7.369 0.00 . . . . . . A 576 ILE H . 31113 1 326 . 1 . 1 27 27 ILE HA H 1 4.235 0.01 . . . . . . A 576 ILE HA . 31113 1 327 . 1 . 1 27 27 ILE HB H 1 1.746 0.00 . . . . . . A 576 ILE HB . 31113 1 328 . 1 . 1 27 27 ILE HG12 H 1 1.084 0.00 . . . . . . A 576 ILE HG12 . 31113 1 329 . 1 . 1 27 27 ILE HG13 H 1 0.995 0.00 . . . . . . A 576 ILE HG13 . 31113 1 330 . 1 . 1 27 27 ILE HG21 H 1 0.492 0.00 . . . . . . A 576 ILE HG21 . 31113 1 331 . 1 . 1 27 27 ILE HG22 H 1 0.492 0.00 . . . . . . A 576 ILE HG22 . 31113 1 332 . 1 . 1 27 27 ILE HG23 H 1 0.492 0.00 . . . . . . A 576 ILE HG23 . 31113 1 333 . 1 . 1 27 27 ILE HD11 H 1 0.514 0.00 . . . . . . A 576 ILE HD11 . 31113 1 334 . 1 . 1 27 27 ILE HD12 H 1 0.514 0.00 . . . . . . A 576 ILE HD12 . 31113 1 335 . 1 . 1 27 27 ILE HD13 H 1 0.514 0.00 . . . . . . A 576 ILE HD13 . 31113 1 336 . 1 . 1 27 27 ILE CA C 13 60.832 0.00 . . . . . . A 576 ILE CA . 31113 1 337 . 1 . 1 27 27 ILE CB C 13 38.897 0.00 . . . . . . A 576 ILE CB . 31113 1 338 . 1 . 1 27 27 ILE CG1 C 13 26.300 0.00 . . . . . . A 576 ILE CG1 . 31113 1 339 . 1 . 1 27 27 ILE CG2 C 13 18.078 0.00 . . . . . . A 576 ILE CG2 . 31113 1 340 . 1 . 1 27 27 ILE CD1 C 13 14.641 0.00 . . . . . . A 576 ILE CD1 . 31113 1 341 . 1 . 1 28 28 LYS H H 1 7.676 0.00 . . . . . . A 577 LYS H . 31113 1 342 . 1 . 1 28 28 LYS HA H 1 4.042 0.00 . . . . . . A 577 LYS HA . 31113 1 343 . 1 . 1 28 28 LYS HB2 H 1 1.849 0.01 . . . . . . A 577 LYS HB2 . 31113 1 344 . 1 . 1 28 28 LYS HB3 H 1 1.849 0.01 . . . . . . A 577 LYS HB3 . 31113 1 345 . 1 . 1 28 28 LYS HG2 H 1 1.599 0.00 . . . . . . A 577 LYS HG2 . 31113 1 346 . 1 . 1 28 28 LYS HG3 H 1 1.465 0.00 . . . . . . A 577 LYS HG3 . 31113 1 347 . 1 . 1 28 28 LYS HD2 H 1 1.611 0.00 . . . . . . A 577 LYS HD2 . 31113 1 348 . 1 . 1 28 28 LYS HD3 H 1 1.456 0.01 . . . . . . A 577 LYS HD3 . 31113 1 349 . 1 . 1 28 28 LYS HE2 H 1 3.005 0.00 . . . . . . A 577 LYS HE2 . 31113 1 350 . 1 . 1 28 28 LYS HE3 H 1 3.005 0.00 . . . . . . A 577 LYS HE3 . 31113 1 351 . 1 . 1 28 28 LYS CA C 13 58.106 0.00 . . . . . . A 577 LYS CA . 31113 1 352 . 1 . 1 28 28 LYS CB C 13 32.368 0.00 . . . . . . A 577 LYS CB . 31113 1 353 . 1 . 1 28 28 LYS CG C 13 25.422 0.01 . . . . . . A 577 LYS CG . 31113 1 354 . 1 . 1 28 28 LYS CD C 13 29.372 0.00 . . . . . . A 577 LYS CD . 31113 1 355 . 1 . 1 28 28 LYS CE C 13 42.259 0.00 . . . . . . A 577 LYS CE . 31113 1 356 . 1 . 1 28 28 LYS N N 15 117.947 0.00 . . . . . . A 577 LYS N . 31113 1 357 . 1 . 1 29 29 GLY H H 1 9.163 0.00 . . . . . . A 578 GLY H . 31113 1 358 . 1 . 1 29 29 GLY HA2 H 1 4.141 0.00 . . . . . . A 578 GLY HA2 . 31113 1 359 . 1 . 1 29 29 GLY HA3 H 1 3.877 0.01 . . . . . . A 578 GLY HA3 . 31113 1 360 . 1 . 1 29 29 GLY CA C 13 45.987 0.00 . . . . . . A 578 GLY CA . 31113 1 361 . 1 . 1 30 30 THR H H 1 7.795 0.00 . . . . . . A 579 THR H . 31113 1 362 . 1 . 1 30 30 THR HA H 1 4.774 0.00 . . . . . . A 579 THR HA . 31113 1 363 . 1 . 1 30 30 THR HB H 1 4.467 0.00 . . . . . . A 579 THR HB . 31113 1 364 . 1 . 1 30 30 THR HG21 H 1 1.178 0.00 . . . . . . A 579 THR HG21 . 31113 1 365 . 1 . 1 30 30 THR HG22 H 1 1.178 0.00 . . . . . . A 579 THR HG22 . 31113 1 366 . 1 . 1 30 30 THR HG23 H 1 1.178 0.00 . . . . . . A 579 THR HG23 . 31113 1 367 . 1 . 1 30 30 THR CG2 C 13 21.261 0.00 . . . . . . A 579 THR CG2 . 31113 1 368 . 1 . 1 30 30 THR N N 15 110.081 0.00 . . . . . . A 579 THR N . 31113 1 369 . 1 . 1 31 31 TYR H H 1 8.912 0.00 . . . . . . A 580 TYR H . 31113 1 370 . 1 . 1 31 31 TYR HA H 1 4.496 0.01 . . . . . . A 580 TYR HA . 31113 1 371 . 1 . 1 31 31 TYR HB2 H 1 3.258 0.01 . . . . . . A 580 TYR HB2 . 31113 1 372 . 1 . 1 31 31 TYR HB3 H 1 3.012 0.01 . . . . . . A 580 TYR HB3 . 31113 1 373 . 1 . 1 31 31 TYR HD1 H 1 7.108 0.01 . . . . . . A 580 TYR HD1 . 31113 1 374 . 1 . 1 31 31 TYR HD2 H 1 7.108 0.01 . . . . . . A 580 TYR HD2 . 31113 1 375 . 1 . 1 31 31 TYR HE1 H 1 6.811 0.00 . . . . . . A 580 TYR HE1 . 31113 1 376 . 1 . 1 31 31 TYR HE2 H 1 6.811 0.00 . . . . . . A 580 TYR HE2 . 31113 1 377 . 1 . 1 31 31 TYR CA C 13 60.171 0.00 . . . . . . A 580 TYR CA . 31113 1 378 . 1 . 1 31 31 TYR CB C 13 38.215 0.00 . . . . . . A 580 TYR CB . 31113 1 379 . 1 . 1 31 31 TYR CD1 C 13 133.037 0.01 . . . . . . A 580 TYR CD1 . 31113 1 380 . 1 . 1 31 31 TYR CE1 C 13 118.335 0.01 . . . . . . A 580 TYR CE1 . 31113 1 381 . 1 . 1 32 32 ILE H H 1 7.520 0.00 . . . . . . A 581 ILE H . 31113 1 382 . 1 . 1 32 32 ILE HA H 1 3.526 0.00 . . . . . . A 581 ILE HA . 31113 1 383 . 1 . 1 32 32 ILE HB H 1 1.664 0.01 . . . . . . A 581 ILE HB . 31113 1 384 . 1 . 1 32 32 ILE HG12 H 1 1.274 0.00 . . . . . . A 581 ILE HG12 . 31113 1 385 . 1 . 1 32 32 ILE HG13 H 1 0.966 0.00 . . . . . . A 581 ILE HG13 . 31113 1 386 . 1 . 1 32 32 ILE HG21 H 1 0.754 0.00 . . . . . . A 581 ILE HG21 . 31113 1 387 . 1 . 1 32 32 ILE HG22 H 1 0.754 0.00 . . . . . . A 581 ILE HG22 . 31113 1 388 . 1 . 1 32 32 ILE HG23 H 1 0.754 0.00 . . . . . . A 581 ILE HG23 . 31113 1 389 . 1 . 1 32 32 ILE HD11 H 1 0.723 0.01 . . . . . . A 581 ILE HD11 . 31113 1 390 . 1 . 1 32 32 ILE HD12 H 1 0.723 0.01 . . . . . . A 581 ILE HD12 . 31113 1 391 . 1 . 1 32 32 ILE HD13 H 1 0.723 0.01 . . . . . . A 581 ILE HD13 . 31113 1 392 . 1 . 1 32 32 ILE CA C 13 63.582 0.00 . . . . . . A 581 ILE CA . 31113 1 393 . 1 . 1 32 32 ILE CB C 13 37.514 0.00 . . . . . . A 581 ILE CB . 31113 1 394 . 1 . 1 32 32 ILE CG1 C 13 28.818 0.00 . . . . . . A 581 ILE CG1 . 31113 1 395 . 1 . 1 32 32 ILE CG2 C 13 17.856 0.00 . . . . . . A 581 ILE CG2 . 31113 1 396 . 1 . 1 32 32 ILE CD1 C 13 12.717 0.00 . . . . . . A 581 ILE CD1 . 31113 1 397 . 1 . 1 33 33 GLU H H 1 8.034 0.00 . . . . . . A 582 GLU H . 31113 1 398 . 1 . 1 33 33 GLU HA H 1 3.716 0.00 . . . . . . A 582 GLU HA . 31113 1 399 . 1 . 1 33 33 GLU HB2 H 1 2.265 0.00 . . . . . . A 582 GLU HB2 . 31113 1 400 . 1 . 1 33 33 GLU HB3 H 1 2.051 0.00 . . . . . . A 582 GLU HB3 . 31113 1 401 . 1 . 1 33 33 GLU HG2 H 1 2.145 0.00 . . . . . . A 582 GLU HG2 . 31113 1 402 . 1 . 1 33 33 GLU HG3 H 1 2.145 0.00 . . . . . . A 582 GLU HG3 . 31113 1 403 . 1 . 1 33 33 GLU CA C 13 60.079 0.00 . . . . . . A 582 GLU CA . 31113 1 404 . 1 . 1 33 33 GLU CB C 13 29.649 0.00 . . . . . . A 582 GLU CB . 31113 1 405 . 1 . 1 33 33 GLU CG C 13 36.780 0.00 . . . . . . A 582 GLU CG . 31113 1 406 . 1 . 1 33 33 GLU N N 15 118.627 0.00 . . . . . . A 582 GLU N . 31113 1 407 . 1 . 1 34 34 SER H H 1 7.608 0.00 . . . . . . A 583 SER H . 31113 1 408 . 1 . 1 34 34 SER HA H 1 4.178 0.01 . . . . . . A 583 SER HA . 31113 1 409 . 1 . 1 34 34 SER HB2 H 1 3.981 0.00 . . . . . . A 583 SER HB2 . 31113 1 410 . 1 . 1 34 34 SER HB3 H 1 3.981 0.00 . . . . . . A 583 SER HB3 . 31113 1 411 . 1 . 1 34 34 SER CA C 13 61.652 0.00 . . . . . . A 583 SER CA . 31113 1 412 . 1 . 1 34 34 SER CB C 13 62.808 0.00 . . . . . . A 583 SER CB . 31113 1 413 . 1 . 1 35 35 LEU H H 1 7.929 0.00 . . . . . . A 584 LEU H . 31113 1 414 . 1 . 1 35 35 LEU HA H 1 4.184 0.00 . . . . . . A 584 LEU HA . 31113 1 415 . 1 . 1 35 35 LEU HB2 H 1 1.657 0.00 . . . . . . A 584 LEU HB2 . 31113 1 416 . 1 . 1 35 35 LEU HB3 H 1 1.535 0.01 . . . . . . A 584 LEU HB3 . 31113 1 417 . 1 . 1 35 35 LEU HG H 1 1.528 0.00 . . . . . . A 584 LEU HG . 31113 1 418 . 1 . 1 35 35 LEU HD11 H 1 0.862 0.00 . . . . . . A 584 LEU HD11 . 31113 1 419 . 1 . 1 35 35 LEU HD12 H 1 0.862 0.00 . . . . . . A 584 LEU HD12 . 31113 1 420 . 1 . 1 35 35 LEU HD13 H 1 0.862 0.00 . . . . . . A 584 LEU HD13 . 31113 1 421 . 1 . 1 35 35 LEU HD21 H 1 0.817 0.00 . . . . . . A 584 LEU HD21 . 31113 1 422 . 1 . 1 35 35 LEU HD22 H 1 0.817 0.00 . . . . . . A 584 LEU HD22 . 31113 1 423 . 1 . 1 35 35 LEU HD23 H 1 0.817 0.00 . . . . . . A 584 LEU HD23 . 31113 1 424 . 1 . 1 35 35 LEU CA C 13 57.705 0.00 . . . . . . A 584 LEU CA . 31113 1 425 . 1 . 1 35 35 LEU CB C 13 42.498 0.01 . . . . . . A 584 LEU CB . 31113 1 426 . 1 . 1 35 35 LEU CG C 13 26.925 0.00 . . . . . . A 584 LEU CG . 31113 1 427 . 1 . 1 35 35 LEU CD1 C 13 25.279 0.00 . . . . . . A 584 LEU CD1 . 31113 1 428 . 1 . 1 35 35 LEU CD2 C 13 24.383 0.00 . . . . . . A 584 LEU CD2 . 31113 1 429 . 1 . 1 35 35 LEU N N 15 122.952 0.00 . . . . . . A 584 LEU N . 31113 1 430 . 1 . 1 36 36 LEU H H 1 8.032 0.00 . . . . . . A 585 LEU H . 31113 1 431 . 1 . 1 36 36 LEU HA H 1 4.047 0.00 . . . . . . A 585 LEU HA . 31113 1 432 . 1 . 1 36 36 LEU HB2 H 1 1.928 0.00 . . . . . . A 585 LEU HB2 . 31113 1 433 . 1 . 1 36 36 LEU HB3 H 1 1.411 0.00 . . . . . . A 585 LEU HB3 . 31113 1 434 . 1 . 1 36 36 LEU HG H 1 1.930 0.00 . . . . . . A 585 LEU HG . 31113 1 435 . 1 . 1 36 36 LEU HD11 H 1 0.837 0.00 . . . . . . A 585 LEU HD11 . 31113 1 436 . 1 . 1 36 36 LEU HD12 H 1 0.837 0.00 . . . . . . A 585 LEU HD12 . 31113 1 437 . 1 . 1 36 36 LEU HD13 H 1 0.837 0.00 . . . . . . A 585 LEU HD13 . 31113 1 438 . 1 . 1 36 36 LEU HD21 H 1 0.796 0.02 . . . . . . A 585 LEU HD21 . 31113 1 439 . 1 . 1 36 36 LEU HD22 H 1 0.796 0.02 . . . . . . A 585 LEU HD22 . 31113 1 440 . 1 . 1 36 36 LEU HD23 H 1 0.796 0.02 . . . . . . A 585 LEU HD23 . 31113 1 441 . 1 . 1 36 36 LEU CA C 13 58.000 0.00 . . . . . . A 585 LEU CA . 31113 1 442 . 1 . 1 36 36 LEU CB C 13 41.514 0.00 . . . . . . A 585 LEU CB . 31113 1 443 . 1 . 1 36 36 LEU CG C 13 27.123 0.00 . . . . . . A 585 LEU CG . 31113 1 444 . 1 . 1 36 36 LEU CD1 C 13 26.092 0.00 . . . . . . A 585 LEU CD1 . 31113 1 445 . 1 . 1 36 36 LEU CD2 C 13 23.585 0.00 . . . . . . A 585 LEU CD2 . 31113 1 446 . 1 . 1 36 36 LEU N N 15 118.800 0.00 . . . . . . A 585 LEU N . 31113 1 447 . 1 . 1 37 37 LYS H H 1 8.203 0.00 . . . . . . A 586 LYS H . 31113 1 448 . 1 . 1 37 37 LYS HA H 1 4.240 0.00 . . . . . . A 586 LYS HA . 31113 1 449 . 1 . 1 37 37 LYS HB2 H 1 1.915 0.00 . . . . . . A 586 LYS HB2 . 31113 1 450 . 1 . 1 37 37 LYS HB3 H 1 1.915 0.00 . . . . . . A 586 LYS HB3 . 31113 1 451 . 1 . 1 37 37 LYS HG2 H 1 1.612 0.01 . . . . . . A 586 LYS HG2 . 31113 1 452 . 1 . 1 37 37 LYS HG3 H 1 1.426 0.00 . . . . . . A 586 LYS HG3 . 31113 1 453 . 1 . 1 37 37 LYS HD2 H 1 1.724 0.00 . . . . . . A 586 LYS HD2 . 31113 1 454 . 1 . 1 37 37 LYS HD3 H 1 1.724 0.00 . . . . . . A 586 LYS HD3 . 31113 1 455 . 1 . 1 37 37 LYS HE2 H 1 2.934 0.00 . . . . . . A 586 LYS HE2 . 31113 1 456 . 1 . 1 37 37 LYS HE3 H 1 2.934 0.00 . . . . . . A 586 LYS HE3 . 31113 1 457 . 1 . 1 37 37 LYS CA C 13 59.136 0.00 . . . . . . A 586 LYS CA . 31113 1 458 . 1 . 1 37 37 LYS CB C 13 32.680 0.00 . . . . . . A 586 LYS CB . 31113 1 459 . 1 . 1 37 37 LYS CG C 13 25.834 0.01 . . . . . . A 586 LYS CG . 31113 1 460 . 1 . 1 37 37 LYS CD C 13 29.278 0.00 . . . . . . A 586 LYS CD . 31113 1 461 . 1 . 1 37 37 LYS CE C 13 42.153 0.00 . . . . . . A 586 LYS CE . 31113 1 462 . 1 . 1 37 37 LYS N N 15 120.067 0.00 . . . . . . A 586 LYS N . 31113 1 463 . 1 . 1 38 38 GLU H H 1 8.336 0.00 . . . . . . A 587 GLU H . 31113 1 464 . 1 . 1 38 38 GLU HA H 1 4.109 0.00 . . . . . . A 587 GLU HA . 31113 1 465 . 1 . 1 38 38 GLU HB2 H 1 2.143 0.00 . . . . . . A 587 GLU HB2 . 31113 1 466 . 1 . 1 38 38 GLU HB3 H 1 2.078 0.00 . . . . . . A 587 GLU HB3 . 31113 1 467 . 1 . 1 38 38 GLU HG2 H 1 2.283 0.00 . . . . . . A 587 GLU HG2 . 31113 1 468 . 1 . 1 38 38 GLU HG3 H 1 2.118 0.01 . . . . . . A 587 GLU HG3 . 31113 1 469 . 1 . 1 38 38 GLU CA C 13 58.584 0.00 . . . . . . A 587 GLU CA . 31113 1 470 . 1 . 1 38 38 GLU CB C 13 29.694 0.00 . . . . . . A 587 GLU CB . 31113 1 471 . 1 . 1 38 38 GLU CG C 13 36.058 0.00 . . . . . . A 587 GLU CG . 31113 1 472 . 1 . 1 38 38 GLU N N 15 121.559 0.00 . . . . . . A 587 GLU N . 31113 1 473 . 1 . 1 39 39 HIS H H 1 7.729 0.00 . . . . . . A 588 HIS H . 31113 1 474 . 1 . 1 39 39 HIS HA H 1 4.570 0.00 . . . . . . A 588 HIS HA . 31113 1 475 . 1 . 1 39 39 HIS HB2 H 1 3.444 0.00 . . . . . . A 588 HIS HB2 . 31113 1 476 . 1 . 1 39 39 HIS HB3 H 1 2.913 0.00 . . . . . . A 588 HIS HB3 . 31113 1 477 . 1 . 1 39 39 HIS HD2 H 1 7.319 0.01 . . . . . . A 588 HIS HD2 . 31113 1 478 . 1 . 1 39 39 HIS HE1 H 1 8.322 0.06 . . . . . . A 588 HIS HE1 . 31113 1 479 . 1 . 1 39 39 HIS CB C 13 29.402 0.00 . . . . . . A 588 HIS CB . 31113 1 480 . 1 . 1 39 39 HIS CD2 C 13 120.794 0.10 . . . . . . A 588 HIS CD2 . 31113 1 481 . 1 . 1 39 39 HIS CE1 C 13 137.300 0.14 . . . . . . A 588 HIS CE1 . 31113 1 482 . 1 . 1 40 40 LYS H H 1 8.076 0.00 . . . . . . A 589 LYS H . 31113 1 483 . 1 . 1 40 40 LYS HA H 1 4.278 0.00 . . . . . . A 589 LYS HA . 31113 1 484 . 1 . 1 40 40 LYS HB2 H 1 1.942 0.00 . . . . . . A 589 LYS HB2 . 31113 1 485 . 1 . 1 40 40 LYS HB3 H 1 1.942 0.00 . . . . . . A 589 LYS HB3 . 31113 1 486 . 1 . 1 40 40 LYS HG2 H 1 1.404 0.00 . . . . . . A 589 LYS HG2 . 31113 1 487 . 1 . 1 40 40 LYS HG3 H 1 1.404 0.00 . . . . . . A 589 LYS HG3 . 31113 1 488 . 1 . 1 40 40 LYS HD2 H 1 1.699 0.00 . . . . . . A 589 LYS HD2 . 31113 1 489 . 1 . 1 40 40 LYS HD3 H 1 1.699 0.00 . . . . . . A 589 LYS HD3 . 31113 1 490 . 1 . 1 40 40 LYS HE2 H 1 3.029 0.01 . . . . . . A 589 LYS HE2 . 31113 1 491 . 1 . 1 40 40 LYS HE3 H 1 3.029 0.01 . . . . . . A 589 LYS HE3 . 31113 1 492 . 1 . 1 40 40 LYS CA C 13 57.451 0.00 . . . . . . A 589 LYS CA . 31113 1 493 . 1 . 1 40 40 LYS CB C 13 32.638 0.00 . . . . . . A 589 LYS CB . 31113 1 494 . 1 . 1 40 40 LYS CG C 13 25.158 0.00 . . . . . . A 589 LYS CG . 31113 1 495 . 1 . 1 40 40 LYS CD C 13 29.329 0.00 . . . . . . A 589 LYS CD . 31113 1 496 . 1 . 1 40 40 LYS CE C 13 42.385 0.00 . . . . . . A 589 LYS CE . 31113 1 497 . 1 . 1 40 40 LYS N N 15 116.646 0.00 . . . . . . A 589 LYS N . 31113 1 498 . 1 . 1 41 41 LEU H H 1 8.237 0.00 . . . . . . A 590 LEU H . 31113 1 499 . 1 . 1 41 41 LEU HA H 1 4.389 0.00 . . . . . . A 590 LEU HA . 31113 1 500 . 1 . 1 41 41 LEU HB2 H 1 1.615 0.00 . . . . . . A 590 LEU HB2 . 31113 1 501 . 1 . 1 41 41 LEU HB3 H 1 1.615 0.00 . . . . . . A 590 LEU HB3 . 31113 1 502 . 1 . 1 41 41 LEU HG H 1 1.640 0.00 . . . . . . A 590 LEU HG . 31113 1 503 . 1 . 1 41 41 LEU HD11 H 1 0.857 0.00 . . . . . . A 590 LEU HD11 . 31113 1 504 . 1 . 1 41 41 LEU HD12 H 1 0.857 0.00 . . . . . . A 590 LEU HD12 . 31113 1 505 . 1 . 1 41 41 LEU HD13 H 1 0.857 0.00 . . . . . . A 590 LEU HD13 . 31113 1 506 . 1 . 1 41 41 LEU HD21 H 1 0.845 0.00 . . . . . . A 590 LEU HD21 . 31113 1 507 . 1 . 1 41 41 LEU HD22 H 1 0.845 0.00 . . . . . . A 590 LEU HD22 . 31113 1 508 . 1 . 1 41 41 LEU HD23 H 1 0.845 0.00 . . . . . . A 590 LEU HD23 . 31113 1 509 . 1 . 1 41 41 LEU CA C 13 55.526 0.00 . . . . . . A 590 LEU CA . 31113 1 510 . 1 . 1 41 41 LEU CB C 13 43.319 0.00 . . . . . . A 590 LEU CB . 31113 1 511 . 1 . 1 41 41 LEU CG C 13 27.277 0.00 . . . . . . A 590 LEU CG . 31113 1 512 . 1 . 1 41 41 LEU CD1 C 13 25.279 0.00 . . . . . . A 590 LEU CD1 . 31113 1 513 . 1 . 1 41 41 LEU CD2 C 13 23.577 0.00 . . . . . . A 590 LEU CD2 . 31113 1 514 . 1 . 1 41 41 LEU N N 15 119.437 0.00 . . . . . . A 590 LEU N . 31113 1 515 . 1 . 1 42 42 LEU H H 1 7.333 0.00 . . . . . . A 591 LEU H . 31113 1 516 . 1 . 1 42 42 LEU HA H 1 4.204 0.00 . . . . . . A 591 LEU HA . 31113 1 517 . 1 . 1 42 42 LEU HB2 H 1 1.579 0.00 . . . . . . A 591 LEU HB2 . 31113 1 518 . 1 . 1 42 42 LEU HB3 H 1 1.408 0.00 . . . . . . A 591 LEU HB3 . 31113 1 519 . 1 . 1 42 42 LEU HG H 1 1.554 0.00 . . . . . . A 591 LEU HG . 31113 1 520 . 1 . 1 42 42 LEU HD11 H 1 0.913 0.00 . . . . . . A 591 LEU HD11 . 31113 1 521 . 1 . 1 42 42 LEU HD12 H 1 0.913 0.00 . . . . . . A 591 LEU HD12 . 31113 1 522 . 1 . 1 42 42 LEU HD13 H 1 0.913 0.00 . . . . . . A 591 LEU HD13 . 31113 1 523 . 1 . 1 42 42 LEU HD21 H 1 0.901 0.00 . . . . . . A 591 LEU HD21 . 31113 1 524 . 1 . 1 42 42 LEU HD22 H 1 0.901 0.00 . . . . . . A 591 LEU HD22 . 31113 1 525 . 1 . 1 42 42 LEU HD23 H 1 0.901 0.00 . . . . . . A 591 LEU HD23 . 31113 1 526 . 1 . 1 42 42 LEU CA C 13 55.974 0.00 . . . . . . A 591 LEU CA . 31113 1 527 . 1 . 1 42 42 LEU CB C 13 45.227 0.01 . . . . . . A 591 LEU CB . 31113 1 528 . 1 . 1 42 42 LEU CG C 13 27.578 0.00 . . . . . . A 591 LEU CG . 31113 1 529 . 1 . 1 42 42 LEU CD1 C 13 25.866 0.00 . . . . . . A 591 LEU CD1 . 31113 1 530 . 1 . 1 42 42 LEU CD2 C 13 23.769 0.00 . . . . . . A 591 LEU CD2 . 31113 1 531 . 1 . 1 42 42 LEU N N 15 124.316 0.00 . . . . . . A 591 LEU N . 31113 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 31113 _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 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #Number of peaks 948 1 4.706 8.398 1 U 1.235334E+09 0.00E+00 e 0 0 0 2 4.567 8.447 1 U -2.323158E+08 0.00E+00 e 0 0 0 3 4.678 8.380 1 U 1.033279E+09 0.00E+00 e 0 0 0 4 4.625 8.506 1 U 7.281194E+08 0.00E+00 e 0 0 0 5 4.644 8.249 1 U 2.507870E+09 0.00E+00 e 0 0 0 6 4.705 8.446 4 U 9.399036E+08 0.00E+00 e 0 0 0 7 4.568 8.381 4 U 5.362071E+08 0.00E+00 e 0 0 0 8 4.571 8.076 4 U 1.324442E+09 0.00E+00 e 0 0 0 9 4.311 8.358 1 U 1.373501E+09 0.00E+00 e 0 0 0 10 4.308 8.327 1 U 2.672520E+09 0.00E+00 e 0 0 0 11 4.250 8.297 1 U 2.027175E+09 0.00E+00 e 0 0 0 12 4.178 8.351 1 U 2.357156E+09 0.00E+00 e 0 0 0 13 4.016 8.320 1 U 1.064967E+09 0.00E+00 e 0 0 0 14 3.948 8.319 1 U 1.110334E+09 0.00E+00 e 0 0 0 15 4.357 8.318 1 U 1.967976E+09 0.00E+00 e 0 0 0 16 4.313 8.506 4 U 2.832730E+09 0.00E+00 e 0 0 0 17 4.677 8.360 4 U 1.446100E+09 0.00E+00 e 0 0 0 18 4.623 8.329 4 U 4.735365E+09 0.00E+00 e 0 0 0 19 4.308 8.296 4 U 3.345448E+09 0.00E+00 e 0 0 0 20 4.296 8.250 1 U 3.887441E+09 0.00E+00 e 0 0 0 21 4.158 8.216 1 U 3.733213E+09 0.00E+00 e 0 0 0 22 4.014 8.349 4 U 8.196515E+08 0.00E+00 e 0 0 0 23 3.949 8.349 4 U 6.266915E+08 0.00E+00 e 0 0 0 24 4.250 8.249 4 U 5.228797E+09 0.00E+00 e 0 0 0 25 4.345 8.070 1 U 1.855519E+09 0.00E+00 e 0 0 0 26 4.314 8.070 1 U 1.621832E+09 0.00E+00 e 0 0 0 27 4.207 8.087 1 U 8.179682E+09 0.00E+00 e 0 0 0 28 1.248 8.069 1 U 1.947858E+09 0.00E+00 e 0 0 0 29 0.938 8.088 1 U 2.138486E+09 0.00E+00 e 0 0 0 30 1.247 8.091 1 U 2.132892E+09 0.00E+00 e 0 0 0 31 4.296 8.087 4 U 4.549363E+09 0.00E+00 e 0 0 0 32 4.206 8.071 4 U 8.245056E+09 0.00E+00 e 0 0 0 33 4.363 8.208 1 U 5.463098E+09 0.00E+00 e 0 0 0 34 4.357 8.350 4 U 2.102261E+09 0.00E+00 e 0 0 0 35 4.180 8.208 4 U 4.326735E+09 0.00E+00 e 0 0 0 36 3.820 7.676 4 U 4.714109E+08 0.00E+00 e 0 0 0 37 3.821 8.344 1 U 7.852496E+08 0.00E+00 e 0 0 0 38 4.039 7.678 1 U 2.117179E+09 0.00E+00 e 0 0 0 39 4.037 7.631 4 U 8.519192E+08 0.00E+00 e 0 0 0 40 4.156 7.628 1 U 1.550577E+09 0.00E+00 e 0 0 0 41 4.045 8.033 1 U 1.497191E+09 0.00E+00 e 0 0 0 42 3.716 8.034 1 U 3.979676E+08 0.00E+00 e 0 0 0 43 3.525 7.520 1 U 1.888828E+08 0.00E+00 e 0 0 0 44 3.523 8.032 4 U 1.825106E+08 0.00E+00 e 0 0 0 45 3.984 8.190 1 U 2.528390E+09 0.00E+00 e 0 0 0 46 3.899 8.189 1 U 2.130529E+09 0.00E+00 e 0 0 0 47 4.143 7.794 1 U 6.094479E+08 0.00E+00 e 0 0 0 48 3.875 7.798 1 U 5.655832E+08 0.00E+00 e 0 0 0 49 1.175 7.796 1 U 1.872083E+09 0.00E+00 e 0 0 0 50 1.177 4.236 1 U 8.741725E+08 0.00E+00 e 0 0 0 51 4.467 7.794 1 U 3.601187E+08 0.00E+00 e 0 0 0 52 4.489 8.913 1 U 8.487973E+07 0.00E+00 e 0 0 0 53 4.485 7.930 1 U 2.327379E+08 0.00E+00 e 0 0 0 54 4.184 7.929 1 U 2.818718E+09 0.00E+00 e 0 0 0 55 3.714 7.929 1 U 1.890431E+08 0.00E+00 e 0 0 0 56 3.714 8.206 4 U 2.191623E+08 0.00E+00 e 0 0 0 57 3.526 7.930 4 U 5.880812E+08 0.00E+00 e 0 0 0 58 2.832 8.405 1 U 4.400706E+07 0.00E+00 e 0 0 0 59 2.738 8.405 1 U 6.039382E+07 0.00E+00 e 0 0 0 60 2.645 8.446 1 U 6.609675E+08 0.00E+00 e 0 0 0 61 3.218 8.384 1 U 2.284407E+08 0.00E+00 e 0 0 0 62 3.293 8.384 1 U 1.481187E+08 0.00E+00 e 0 0 0 63 2.329 8.359 1 U 3.615241E+08 0.00E+00 e 0 0 0 64 2.075 8.356 1 U 1.022430E+09 0.00E+00 e 0 0 0 65 1.992 8.359 1 U 7.139844E+08 0.00E+00 e 0 0 0 66 2.784 8.504 1 U 7.867627E+08 0.00E+00 e 0 0 0 67 2.646 8.504 1 U 9.823999E+08 0.00E+00 e 0 0 0 68 1.875 8.295 1 U 3.725668E+09 0.00E+00 e 0 0 0 69 1.938 8.091 1 U 4.055409E+09 0.00E+00 e 0 0 0 70 2.300 8.249 1 U 6.592603E+08 0.00E+00 e 0 0 0 71 2.253 8.248 1 U 6.807174E+08 0.00E+00 e 0 0 0 72 2.080 8.247 1 U 1.584282E+09 0.00E+00 e 0 0 0 73 1.995 8.246 1 U 2.771190E+09 0.00E+00 e 0 0 0 74 2.766 8.246 1 U 1.759537E+09 0.00E+00 e 0 0 0 75 2.689 8.249 1 U 1.901193E+09 0.00E+00 e 0 0 0 76 2.472 8.212 1 U 1.240161E+09 0.00E+00 e 0 0 0 77 2.386 8.214 1 U 9.643288E+08 0.00E+00 e 0 0 0 78 2.148 8.217 1 U 6.579862E+09 0.00E+00 e 0 0 0 79 2.610 8.210 1 U 1.329355E+09 0.00E+00 e 0 0 0 80 2.710 8.209 1 U 1.053308E+09 0.00E+00 e 0 0 0 81 2.114 8.211 1 U 3.998673E+09 0.00E+00 e 0 0 0 82 2.164 8.209 1 U 5.807733E+09 0.00E+00 e 0 0 0 83 1.925 8.350 1 U 4.107662E+09 0.00E+00 e 0 0 0 84 1.882 8.214 1 U 2.701083E+09 0.00E+00 e 0 0 0 85 3.163 8.010 1 U 4.444786E+09 0.00E+00 e 0 0 0 86 3.163 8.343 4 U 1.240968E+09 0.00E+00 e 0 0 0 87 3.162 8.194 4 U 5.653976E+08 0.00E+00 e 0 0 0 88 3.162 8.199 4 U 5.724604E+08 0.00E+00 e 0 0 0 89 3.440 7.731 1 U 2.982335E+08 0.00E+00 e 0 0 0 90 2.909 7.731 1 U 3.360954E+08 0.00E+00 e 0 0 0 91 3.436 8.076 1 U 2.821876E+08 0.00E+00 e 0 0 0 92 2.911 8.075 1 U 2.766821E+08 0.00E+00 e 0 0 0 93 4.388 8.235 1 U 2.247372E+09 0.00E+00 e 0 0 0 94 4.278 8.077 1 U 1.510783E+09 0.00E+00 e 0 0 0 95 4.569 7.732 1 U 4.108787E+08 0.00E+00 e 0 0 0 96 4.572 8.236 4 U 3.198227E+08 0.00E+00 e 0 0 0 97 4.286 8.238 4 U 3.709535E+09 0.00E+00 e 0 0 0 98 4.273 8.212 1 U 4.193021E+09 0.00E+00 e 0 0 0 99 4.391 7.332 4 U 7.680182E+08 0.00E+00 e 0 0 0 100 4.203 7.332 1 U 1.967356E+09 0.00E+00 e 0 0 0 101 4.779 7.791 1 U 4.538058E+08 0.00E+00 e 0 0 0 102 4.500 3.981 1 U 1.793407E+09 0.00E+00 e 0 0 0 103 4.771 1.178 1 U 2.354932E+09 0.00E+00 e 0 0 0 104 4.468 1.179 1 U 4.878991E+09 0.00E+00 e 0 0 0 105 4.495 1.179 4 U 2.171594E+09 0.00E+00 e 0 0 0 106 4.340 1.253 1 U 7.179269E+09 0.00E+00 e 0 0 0 107 4.314 1.252 1 U 6.547874E+09 0.00E+00 e 0 0 0 108 4.274 8.248 4 U 5.546848E+09 0.00E+00 e 0 0 0 109 4.643 8.319 1 U 3.318834E+09 0.00E+00 e 0 0 0 110 4.642 8.211 4 U 7.880991E+08 0.00E+00 e 0 0 0 111 4.014 4.364 1 U 1.114652E+09 0.00E+00 e 0 0 0 112 3.948 4.362 1 U 9.644872E+08 0.00E+00 e 0 0 0 113 4.356 3.953 4 U 2.857862E+09 0.00E+00 e 0 0 0 114 4.356 4.011 4 U 2.711332E+09 0.00E+00 e 0 0 0 115 3.164 4.208 1 U 7.731599E+08 0.00E+00 e 0 0 0 116 3.165 4.308 1 U 5.503592E+08 0.00E+00 e 0 0 0 117 7.329 8.239 1 U 2.817610E+09 0.00E+00 e 0 0 0 118 8.236 7.333 1 U 2.140307E+09 0.00E+00 e 0 0 0 119 8.073 7.730 1 U 3.451317E+08 0.00E+00 e 0 0 0 120 8.073 8.238 1 U 3.145763E+09 0.00E+00 e 0 0 0 121 3.437 8.238 4 U 1.876302E+08 0.00E+00 e 0 0 0 122 2.909 8.237 4 U 2.591036E+08 0.00E+00 e 0 0 0 123 7.726 8.075 1 U 6.525999E+08 0.00E+00 e 0 0 0 124 7.727 8.336 1 U 5.588953E+08 0.00E+00 e 0 0 0 125 4.106 8.338 1 U 2.526562E+09 0.00E+00 e 0 0 0 126 4.108 7.733 4 U 3.191452E+08 0.00E+00 e 0 0 0 127 8.336 7.729 1 U 3.762100E+08 0.00E+00 e 0 0 0 128 7.675 8.344 1 U 1.036396E+09 0.00E+00 e 0 0 0 129 8.343 7.677 1 U 1.045609E+09 0.00E+00 e 0 0 0 130 2.304 8.090 4 U 2.244121E+08 0.00E+00 e 0 0 0 131 2.255 8.088 4 U 1.974225E+08 0.00E+00 e 0 0 0 132 2.081 8.087 4 U 8.527766E+08 0.00E+00 e 0 0 0 133 1.994 8.090 4 U 1.542348E+09 0.00E+00 e 0 0 0 134 2.470 8.118 4 U 2.124216E+08 0.00E+00 e 0 0 0 135 2.388 8.118 4 U 2.164877E+08 0.00E+00 e 0 0 0 136 2.148 8.119 4 U 1.808497E+09 0.00E+00 e 0 0 0 137 8.113 8.217 1 U 4.284242E+09 0.00E+00 e 0 0 0 138 8.339 8.010 1 U 1.602989E+09 0.00E+00 e 0 0 0 139 8.008 8.344 1 U 1.376228E+09 0.00E+00 e 0 0 0 140 8.008 8.190 1 U 3.016064E+09 0.00E+00 e 0 0 0 141 8.190 8.010 1 U 2.520672E+09 0.00E+00 e 0 0 0 142 4.307 8.010 1 U 2.041113E+09 0.00E+00 e 0 0 0 143 3.984 8.010 4 U 1.195144E+09 0.00E+00 e 0 0 0 144 3.902 8.010 4 U 9.095395E+08 0.00E+00 e 0 0 0 145 4.307 8.346 4 U 1.798603E+09 0.00E+00 e 0 0 0 146 4.306 7.677 4 U 2.146969E+08 0.00E+00 e 0 0 0 147 4.305 7.631 4 U 3.450374E+08 0.00E+00 e 0 0 0 148 3.717 7.605 4 U 1.862808E+08 0.00E+00 e 0 0 0 149 2.911 7.317 1 U 1.044834E+09 0.00E+00 e 0 0 0 150 3.451 7.317 1 U 9.842228E+08 0.00E+00 e 0 0 0 151 3.007 7.113 1 U 3.221714E+09 0.00E+00 e 0 0 0 152 3.258 7.113 1 U 2.840240E+09 0.00E+00 e 0 0 0 153 3.163 7.092 1 U 5.370669E+09 0.00E+00 e 0 0 0 154 3.163 7.005 1 U 3.516147E+08 0.00E+00 e 0 0 0 155 3.006 6.813 1 U 8.396654E+08 0.00E+00 e 0 0 0 156 3.259 6.813 1 U 6.216381E+08 0.00E+00 e 0 0 0 157 3.238 7.466 1 U 2.830371E+08 0.00E+00 e 0 0 0 158 2.471 7.483 1 U 1.036182E+09 0.00E+00 e 0 0 0 159 2.472 6.853 1 U 6.647206E+08 0.00E+00 e 0 0 0 160 2.384 7.482 1 U 8.903169E+08 0.00E+00 e 0 0 0 161 2.383 6.854 1 U 6.058067E+08 0.00E+00 e 0 0 0 162 2.152 7.483 1 U 4.410388E+08 0.00E+00 e 0 0 0 163 2.149 6.854 1 U 3.046947E+08 0.00E+00 e 0 0 0 164 3.295 7.259 1 U 2.100773E+08 0.00E+00 e 0 0 0 165 3.207 7.258 1 U 4.655479E+08 0.00E+00 e 0 0 0 166 3.527 7.112 1 U 5.383902E+08 0.00E+00 e 0 0 0 167 3.824 7.090 1 U 5.475487E+08 0.00E+00 e 0 0 0 168 3.524 6.811 4 U 1.797029E+08 0.00E+00 e 0 0 0 169 2.331 8.505 4 U 2.281174E+08 0.00E+00 e 0 0 0 170 2.075 8.505 4 U 3.899288E+08 0.00E+00 e 0 0 0 171 1.991 8.503 4 U 3.507244E+08 0.00E+00 e 0 0 0 172 2.334 7.583 1 U 2.477104E+08 0.00E+00 e 0 0 0 173 2.334 6.846 1 U 1.686969E+08 0.00E+00 e 0 0 0 174 6.923 7.607 1 U 3.136944E+10 0.00E+00 e 0 0 0 175 7.607 6.923 1 U 2.912927E+10 0.00E+00 e 0 0 0 176 6.841 7.581 1 U 4.121399E+10 0.00E+00 e 0 0 0 177 6.852 7.484 1 U 2.817034E+10 0.00E+00 e 0 0 0 178 6.809 7.105 1 U 2.462647E+10 0.00E+00 e 0 0 0 179 7.083 7.003 1 U 1.153081E+10 0.00E+00 e 0 0 0 180 6.994 7.077 1 U 1.039989E+10 0.00E+00 e 0 0 0 181 7.105 6.815 1 U 2.338372E+10 0.00E+00 e 0 0 0 182 2.646 8.331 1 U 6.714222E+08 0.00E+00 e 0 0 0 183 2.783 8.330 1 U 5.319826E+08 0.00E+00 e 0 0 0 184 7.246 8.502 1 U 8.595915E+07 0.00E+00 e 0 0 0 185 7.314 8.281 1 U 3.070013E+08 0.00E+00 e 0 0 0 186 7.089 8.343 1 U 6.321248E+08 0.00E+00 e 0 0 0 187 7.089 8.200 1 U 3.145437E+08 0.00E+00 e 0 0 0 188 7.089 8.009 1 U 1.164934E+09 0.00E+00 e 0 0 0 189 3.983 7.677 4 U 4.350784E+08 0.00E+00 e 0 0 0 190 3.898 7.678 4 U 3.239720E+08 0.00E+00 e 0 0 0 191 3.823 7.628 4 U 1.729891E+08 0.00E+00 e 0 0 0 192 3.901 7.628 4 U 1.280978E+08 0.00E+00 e 0 0 0 193 3.981 7.629 4 U 1.033657E+09 0.00E+00 e 0 0 0 194 4.161 8.200 4 U 3.677349E+09 0.00E+00 e 0 0 0 195 8.010 7.678 1 U 2.914887E+08 0.00E+00 e 0 0 0 196 7.678 8.012 1 U 3.564988E+08 0.00E+00 e 0 0 0 197 4.573 7.316 1 U 8.256364E+08 0.00E+00 e 0 0 0 198 4.174 7.608 1 U 1.136059E+09 0.00E+00 e 0 0 0 199 3.978 7.608 1 U 1.377149E+09 0.00E+00 e 0 0 0 200 3.979 7.930 1 U 2.070498E+09 0.00E+00 e 0 0 0 201 4.175 7.929 4 U 2.668326E+09 0.00E+00 e 0 0 0 202 7.608 8.034 1 U 1.551294E+08 0.00E+00 e 0 0 0 203 7.610 7.929 1 U 1.000306E+09 0.00E+00 e 0 0 0 204 7.922 7.606 1 U 6.792545E+08 0.00E+00 e 0 0 0 205 4.496 7.608 4 U 3.365982E+08 0.00E+00 e 0 0 0 206 7.927 8.035 1 U 2.469625E+09 0.00E+00 e 0 0 0 207 8.031 7.931 4 U 2.311235E+09 0.00E+00 e 0 0 0 208 7.579 6.845 1 U 4.212342E+10 0.00E+00 e 0 0 0 209 7.481 6.855 1 U 3.031237E+10 0.00E+00 e 0 0 0 210 8.008 7.091 1 U 1.210189E+09 0.00E+00 e 0 0 0 211 8.201 7.094 1 U 3.903459E+08 0.00E+00 e 0 0 0 212 8.342 7.090 1 U 8.192521E+08 0.00E+00 e 0 0 0 213 7.927 7.106 1 U 2.984772E+08 0.00E+00 e 0 0 0 214 7.321 8.075 1 U 3.331541E+08 0.00E+00 e 0 0 0 215 8.072 7.330 1 U 3.062739E+08 0.00E+00 e 0 0 0 216 4.160 7.370 4 U 2.753158E+08 0.00E+00 e 0 0 0 217 4.232 7.369 1 U 6.953825E+08 0.00E+00 e 0 0 0 218 3.820 7.369 1 U 1.340286E+08 0.00E+00 e 0 0 0 219 7.627 7.368 1 U 5.036796E+08 0.00E+00 e 0 0 0 220 7.368 7.626 1 U 8.536375E+08 0.00E+00 e 0 0 0 221 7.369 7.677 1 U 3.328832E+08 0.00E+00 e 0 0 0 222 7.928 7.677 4 U 1.848073E+08 0.00E+00 e 0 0 0 223 7.312 7.724 1 U 2.582542E+08 0.00E+00 e 0 0 0 224 7.725 7.318 1 U 6.276294E+08 0.00E+00 e 0 0 0 225 4.231 7.629 4 U 1.771252E+08 0.00E+00 e 0 0 0 226 4.230 7.796 4 U 1.992893E+08 0.00E+00 e 0 0 0 227 4.235 1.179 1 U 2.808405E+09 0.00E+00 e 0 0 0 228 4.499 4.180 1 U 2.879913E+08 0.00E+00 e 0 0 0 229 4.573 3.450 1 U 1.412932E+09 0.00E+00 e 0 0 0 230 4.574 2.919 1 U 7.384724E+08 0.00E+00 e 0 0 0 231 4.041 3.446 1 U 2.083214E+08 0.00E+00 e 0 0 0 232 4.043 2.921 1 U 2.094730E+08 0.00E+00 e 0 0 0 233 4.499 3.255 1 U 1.910709E+09 0.00E+00 e 0 0 0 234 4.500 3.017 1 U 1.800492E+09 0.00E+00 e 0 0 0 235 3.980 3.255 4 U 1.912828E+08 0.00E+00 e 0 0 0 236 4.309 3.166 1 U 2.412304E+09 0.00E+00 e 0 0 0 237 4.206 3.167 1 U 1.547390E+09 0.00E+00 e 0 0 0 238 4.112 8.189 4 U 1.725984E+09 0.00E+00 e 0 0 0 239 4.114 8.133 1 U 3.529629E+09 0.00E+00 e 0 0 0 240 4.117 1.529 1 U 8.863006E+09 0.00E+00 e 0 0 0 241 4.285 1.528 1 U 8.623398E+09 0.00E+00 e 0 0 0 242 4.289 8.195 1 U 5.061306E+09 0.00E+00 e 0 0 0 243 4.165 1.529 1 U 5.498317E+09 0.00E+00 e 0 0 0 244 4.205 1.252 1 U 1.098435E+09 0.00E+00 e 0 0 0 245 4.118 8.010 4 U 7.786438E+08 0.00E+00 e 0 0 0 246 4.117 7.678 4 U 3.451196E+08 0.00E+00 e 0 0 0 247 4.119 8.349 4 U 1.437326E+09 0.00E+00 e 0 0 0 248 4.041 8.203 4 U 9.808432E+08 0.00E+00 e 0 0 0 249 4.240 8.203 1 U 5.411976E+09 0.00E+00 e 0 0 0 250 4.779 8.090 4 U 3.694791E+08 0.00E+00 e 0 0 0 251 4.361 8.215 4 U 6.170469E+09 0.00E+00 e 0 0 0 252 4.159 8.119 4 U 2.398540E+09 0.00E+00 e 0 0 0 253 4.124 8.118 1 U 2.950440E+09 0.00E+00 e 0 0 0 254 4.242 8.032 1 U 2.984642E+09 0.00E+00 e 0 0 0 255 4.122 8.034 4 U 2.258459E+09 0.00E+00 e 0 0 0 256 4.244 8.194 4 U 4.462770E+09 0.00E+00 e 0 0 0 257 4.354 8.208 4 U 6.174249E+09 0.00E+00 e 0 0 0 258 4.356 8.118 4 U 8.047478E+08 0.00E+00 e 0 0 0 259 4.353 8.216 4 U 6.395572E+09 0.00E+00 e 0 0 0 260 4.362 8.032 1 U 1.036622E+09 0.00E+00 e 0 0 0 261 4.363 8.196 4 U 3.055018E+09 0.00E+00 e 0 0 0 262 4.360 2.717 4 U 8.407027E+08 0.00E+00 e 0 0 0 263 4.359 2.618 4 U 8.746518E+08 0.00E+00 e 0 0 0 264 4.160 8.194 4 U 2.897913E+09 0.00E+00 e 0 0 0 265 4.204 8.074 1 U 8.896267E+09 0.00E+00 e 0 0 0 266 4.291 8.075 4 U 2.060003E+09 0.00E+00 e 0 0 0 267 4.125 8.075 4 U 6.886504E+08 0.00E+00 e 0 0 0 268 4.122 8.132 4 U 3.672600E+09 0.00E+00 e 0 0 0 269 4.203 8.134 4 U 2.091062E+09 0.00E+00 e 0 0 0 270 4.204 8.010 4 U 1.413985E+09 0.00E+00 e 0 0 0 271 4.206 8.344 4 U 1.117113E+09 0.00E+00 e 0 0 0 272 4.143 9.165 1 U 1.273470E+08 0.00E+00 e 0 0 0 273 3.873 9.164 1 U 1.519921E+08 0.00E+00 e 0 0 0 274 4.240 8.338 4 U 1.517276E+09 0.00E+00 e 0 0 0 275 3.439 2.907 1 U 2.739218E+09 0.00E+00 e 0 0 0 276 2.909 3.445 1 U 2.840150E+09 0.00E+00 e 0 0 0 277 4.106 8.078 4 U 7.899296E+08 0.00E+00 e 0 0 0 278 4.106 8.236 4 U 6.270689E+08 0.00E+00 e 0 0 0 279 4.498 7.520 4 U 2.032747E+08 0.00E+00 e 0 0 0 280 3.017 8.350 1 U 2.000319E+08 0.00E+00 e 0 0 0 281 3.234 8.297 4 U 2.186995E+08 0.00E+00 e 0 0 0 282 3.010 8.210 1 U 3.281310E+08 0.00E+00 e 0 0 0 283 3.006 8.117 1 U 1.635003E+08 0.00E+00 e 0 0 0 284 3.031 8.076 1 U 1.833967E+08 0.00E+00 e 0 0 0 285 3.007 7.676 1 U 1.713914E+08 0.00E+00 e 0 0 0 286 3.006 7.628 1 U 1.424788E+08 0.00E+00 e 0 0 0 287 3.005 7.518 4 U 1.442126E+08 0.00E+00 e 0 0 0 288 8.335 8.205 1 U 2.957850E+09 0.00E+00 e 0 0 0 289 8.204 8.338 4 U 3.385808E+09 0.00E+00 e 0 0 0 290 9.164 7.795 1 U 3.492980E+08 0.00E+00 e 0 0 0 291 8.032 8.202 1 U 4.649563E+09 0.00E+00 e 0 0 0 292 8.031 8.118 1 U 3.199800E+09 0.00E+00 e 0 0 0 293 8.193 8.135 1 U 5.987938E+09 0.00E+00 e 0 0 0 294 8.209 8.134 1 U 5.203476E+09 0.00E+00 e 0 0 0 295 7.931 8.204 1 U 5.797667E+08 0.00E+00 e 0 0 0 296 7.930 8.335 1 U 2.387221E+08 0.00E+00 e 0 0 0 297 8.198 7.930 1 U 4.266665E+08 0.00E+00 e 0 0 0 298 3.822 8.011 4 U 2.364958E+08 0.00E+00 e 0 0 0 299 0.996 7.370 1 U 4.199948E+08 0.00E+00 e 0 0 0 300 1.077 7.370 1 U 2.983244E+08 0.00E+00 e 0 0 0 301 1.867 7.470 1 U 5.436836E+08 0.00E+00 e 0 0 0 302 1.663 7.475 1 U 2.605125E+08 0.00E+00 e 0 0 0 303 1.676 8.295 1 U 2.238809E+09 0.00E+00 e 0 0 0 304 1.658 7.930 1 U 2.244437E+09 0.00E+00 e 0 0 0 305 1.534 7.930 1 U 3.129598E+09 0.00E+00 e 0 0 0 306 0.860 7.930 1 U 1.023951E+09 0.00E+00 e 0 0 0 307 0.815 7.929 1 U 9.922602E+08 0.00E+00 e 0 0 0 308 0.884 8.342 1 U 1.368612E+09 0.00E+00 e 0 0 0 309 0.829 8.341 1 U 1.104550E+09 0.00E+00 e 0 0 0 310 1.454 8.343 1 U 1.293924E+09 0.00E+00 e 0 0 0 311 1.810 8.345 1 U 1.778196E+09 0.00E+00 e 0 0 0 312 1.685 8.329 1 U 2.710782E+09 0.00E+00 e 0 0 0 313 1.660 8.329 1 U 2.627489E+09 0.00E+00 e 0 0 0 314 0.925 8.327 1 U 6.251612E+08 0.00E+00 e 0 0 0 315 0.877 8.324 1 U 1.091550E+09 0.00E+00 e 0 0 0 316 1.411 7.334 1 U 8.897426E+08 0.00E+00 e 0 0 0 317 1.576 7.335 1 U 7.375708E+08 0.00E+00 e 0 0 0 318 1.553 7.335 1 U 7.604573E+08 0.00E+00 e 0 0 0 319 0.914 7.333 1 U 5.273406E+08 0.00E+00 e 0 0 0 320 4.039 9.164 1 U 3.610657E+08 0.00E+00 e 0 0 0 321 3.979 4.182 1 U 5.702132E+09 0.00E+00 e 0 0 0 322 4.179 3.982 1 U 8.442368E+09 0.00E+00 e 0 0 0 323 4.139 3.871 1 U 4.000490E+09 0.00E+00 e 0 0 0 324 3.876 4.142 1 U 2.582256E+09 0.00E+00 e 0 0 0 325 3.896 3.986 1 U 6.546994E+09 0.00E+00 e 0 0 0 326 3.987 3.894 1 U 5.215739E+09 0.00E+00 e 0 0 0 327 3.450 4.043 4 U 1.833041E+08 0.00E+00 e 0 0 0 328 2.910 4.045 4 U 2.079938E+08 0.00E+00 e 0 0 0 329 1.658 3.527 1 U 9.227896E+08 0.00E+00 e 0 0 0 330 1.272 3.525 1 U 3.655804E+08 0.00E+00 e 0 0 0 331 0.962 3.528 1 U 5.001099E+08 0.00E+00 e 0 0 0 332 0.746 3.525 1 U 1.439847E+09 0.00E+00 e 0 0 0 333 0.715 3.525 1 U 7.988593E+08 0.00E+00 e 0 0 0 334 1.535 3.526 1 U 7.422996E+08 0.00E+00 e 0 0 0 335 1.660 3.526 1 U 9.227896E+08 0.00E+00 e 0 0 0 336 0.861 3.527 1 U 8.671140E+08 0.00E+00 e 0 0 0 337 0.815 3.527 1 U 5.711873E+08 0.00E+00 e 0 0 0 338 1.871 3.234 1 U 1.162335E+09 0.00E+00 e 0 0 0 339 1.664 3.232 1 U 1.742387E+09 0.00E+00 e 0 0 0 340 1.635 3.446 4 U 5.184370E+08 0.00E+00 e 0 0 0 341 0.836 3.447 1 U 9.503405E+08 0.00E+00 e 0 0 0 342 2.263 3.715 1 U 6.747160E+08 0.00E+00 e 0 0 0 343 2.143 3.718 1 U 1.504759E+09 0.00E+00 e 0 0 0 344 2.052 3.715 1 U 9.185852E+08 0.00E+00 e 0 0 0 345 1.928 3.716 1 U 6.432019E+08 0.00E+00 e 0 0 0 346 1.410 3.715 1 U 2.350631E+08 0.00E+00 e 0 0 0 347 0.840 3.718 4 U 1.005773E+09 0.00E+00 e 0 0 0 348 0.513 3.717 1 U 8.752966E+08 0.00E+00 e 0 0 0 349 0.491 3.716 1 U 7.476662E+08 0.00E+00 e 0 0 0 350 0.901 3.717 4 U 7.636499E+08 0.00E+00 e 0 0 0 351 0.754 3.715 1 U 3.865674E+08 0.00E+00 e 0 0 0 352 1.661 3.715 4 U 1.540880E+08 0.00E+00 e 0 0 0 353 2.266 7.929 4 U 1.240019E+08 0.00E+00 e 0 0 0 354 2.141 7.927 4 U 2.328047E+08 0.00E+00 e 0 0 0 355 2.049 7.929 4 U 1.173379E+08 0.00E+00 e 0 0 0 356 1.926 7.930 4 U 6.047797E+08 0.00E+00 e 0 0 0 357 2.048 7.795 1 U 3.482252E+08 0.00E+00 e 0 0 0 358 2.139 7.797 1 U 2.952409E+08 0.00E+00 e 0 0 0 359 2.266 7.796 1 U 3.948186E+08 0.00E+00 e 0 0 0 360 2.047 7.609 1 U 2.630889E+08 0.00E+00 e 0 0 0 361 2.142 7.610 4 U 3.157863E+08 0.00E+00 e 0 0 0 362 2.266 7.606 4 U 3.713340E+08 0.00E+00 e 0 0 0 363 2.473 4.161 1 U 4.606302E+08 0.00E+00 e 0 0 0 364 2.384 4.161 1 U 6.129028E+08 0.00E+00 e 0 0 0 365 2.148 4.161 1 U 2.051012E+09 0.00E+00 e 0 0 0 366 1.525 4.281 1 U 2.278734E+09 0.00E+00 e 0 0 0 367 1.524 4.121 1 U 3.680408E+09 0.00E+00 e 0 0 0 368 1.527 4.160 1 U 2.892824E+09 0.00E+00 e 0 0 0 369 1.525 4.240 1 U 1.699404E+09 0.00E+00 e 0 0 0 370 1.178 4.474 1 U 3.639521E+08 0.00E+00 e 0 0 0 371 1.251 4.316 1 U 1.825017E+09 0.00E+00 e 0 0 0 372 1.252 4.346 1 U 9.586216E+08 0.00E+00 e 0 0 0 373 1.247 4.208 1 U 6.106166E+08 0.00E+00 e 0 0 0 374 0.936 4.210 1 U 1.739839E+09 0.00E+00 e 0 0 0 375 0.861 4.210 4 U 1.816806E+09 0.00E+00 e 0 0 0 376 0.508 4.238 1 U 8.028709E+08 0.00E+00 e 0 0 0 377 0.484 4.237 1 U 1.129538E+09 0.00E+00 e 0 0 0 378 1.087 4.237 1 U 2.254107E+08 0.00E+00 e 0 0 0 379 0.990 4.237 1 U 2.453016E+08 0.00E+00 e 0 0 0 380 1.084 3.821 1 U 5.473922E+08 0.00E+00 e 0 0 0 381 0.991 3.821 1 U 8.472215E+08 0.00E+00 e 0 0 0 382 0.515 3.824 4 U 6.838342E+08 0.00E+00 e 0 0 0 383 0.487 3.824 4 U 5.507347E+08 0.00E+00 e 0 0 0 384 0.829 3.823 1 U 2.541829E+09 0.00E+00 e 0 0 0 385 0.888 3.822 1 U 8.035655E+08 0.00E+00 e 0 0 0 386 1.454 3.822 1 U 9.230933E+08 0.00E+00 e 0 0 0 387 1.802 3.824 1 U 7.158356E+08 0.00E+00 e 0 0 0 388 1.942 4.208 1 U 1.683118E+09 0.00E+00 e 0 0 0 389 1.746 4.239 1 U 1.470459E+09 0.00E+00 e 0 0 0 390 1.456 4.122 1 U 1.369316E+09 0.00E+00 e 0 0 0 391 1.800 4.122 4 U 1.139139E+09 0.00E+00 e 0 0 0 392 1.748 3.822 1 U 2.243243E+08 0.00E+00 e 0 0 0 393 1.834 3.823 1 U 8.701527E+08 0.00E+00 e 0 0 0 394 0.889 4.120 1 U 1.786135E+09 0.00E+00 e 0 0 0 395 0.829 4.120 4 U 7.436975E+08 0.00E+00 e 0 0 0 396 3.986 8.136 4 U 3.652008E+08 0.00E+00 e 0 0 0 397 3.900 8.136 4 U 2.876732E+08 0.00E+00 e 0 0 0 398 4.188 8.033 4 U 2.023081E+09 0.00E+00 e 0 0 0 399 4.182 8.202 4 U 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4 U 1.043800E+09 0.00E+00 e 0 0 0 440 2.075 4.315 1 U -1.082160E+05 0.00E+00 e 0 0 0 441 2.332 4.313 1 U 2.970738E+08 0.00E+00 e 0 0 0 442 2.159 4.368 1 U 6.013775E+08 0.00E+00 e 0 0 0 443 2.114 4.368 1 U 5.060291E+08 0.00E+00 e 0 0 0 444 1.923 8.212 4 U 6.337457E+09 0.00E+00 e 0 0 0 445 1.878 4.285 1 U 8.148383E+08 0.00E+00 e 0 0 0 446 0.928 4.311 4 U 3.439983E+08 0.00E+00 e 0 0 0 447 0.877 4.311 4 U 7.737815E+08 0.00E+00 e 0 0 0 448 1.249 8.215 1 U 6.228860E+08 0.00E+00 e 0 0 0 449 1.249 8.248 1 U 5.577677E+08 0.00E+00 e 0 0 0 450 1.247 8.306 1 U 2.089595E+08 0.00E+00 e 0 0 0 451 0.787 8.031 1 U 1.160756E+09 0.00E+00 e 0 0 0 452 0.837 8.032 1 U 1.963630E+09 0.00E+00 e 0 0 0 453 1.411 8.033 1 U 1.472780E+09 0.00E+00 e 0 0 0 454 1.930 8.032 1 U 6.189740E+09 0.00E+00 e 0 0 0 455 1.533 8.031 4 U 2.442835E+09 0.00E+00 e 0 0 0 456 1.657 8.033 4 U 1.990804E+09 0.00E+00 e 0 0 0 457 3.012 3.249 1 U 4.722126E+09 0.00E+00 e 0 0 0 458 3.257 3.017 4 U 4.168153E+09 0.00E+00 e 0 0 0 459 1.721 7.676 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0 799 4.106 2.143 4 U 4.510648E+09 0.00E+00 e 0 0 0 # 800 4.043 1.620 4 U 1.389945E+09 0.00E+00 e 0 0 0 801 4.039 2.146 4 U 7.362693E+08 0.00E+00 e 0 0 0 802 4.038 1.911 4 U 5.910702E+09 0.00E+00 e 0 0 0 803 4.039 1.719 4 U 2.300752E+09 0.00E+00 e 0 0 0 804 3.980 2.148 4 U 5.063117E+08 0.00E+00 e 0 0 0 805 3.983 1.712 4 U 5.086020E+08 0.00E+00 e 0 0 0 806 3.982 1.682 4 U 4.414525E+08 0.00E+00 e 0 0 0 807 3.981 1.660 4 U 4.139722E+08 0.00E+00 e 0 0 0 808 3.895 1.919 4 U 7.180348E+08 0.00E+00 e 0 0 0 809 3.897 1.724 4 U 4.914405E+08 0.00E+00 e 0 0 0 810 3.893 1.717 4 U 4.989934E+08 0.00E+00 e 0 0 0 811 3.831 1.923 4 U 3.073304E+08 0.00E+00 e 0 0 0 812 3.828 1.732 4 U 3.768150E+08 0.00E+00 e 0 0 0 813 3.825 1.902 4 U 3.430648E+08 0.00E+00 e 0 0 0 814 3.821 1.838 4 U 8.233818E+08 0.00E+00 e 0 0 0 815 3.821 1.813 4 U 7.888145E+08 0.00E+00 e 0 0 0 816 3.822 1.750 4 U 3.913055E+08 0.00E+00 e 0 0 0 817 3.716 1.930 4 U 5.574355E+08 0.00E+00 e 0 0 0 818 3.715 2.261 4 U 6.161309E+08 0.00E+00 e 0 0 0 819 3.715 2.146 4 U 1.709859E+09 0.00E+00 e 0 0 0 820 3.236 1.683 4 U 1.803985E+09 0.00E+00 e 0 0 0 821 3.233 1.677 4 U 1.791479E+09 0.00E+00 e 0 0 0 822 3.233 1.661 4 U 1.690832E+09 0.00E+00 e 0 0 0 823 3.230 1.869 4 U 1.439207E+09 0.00E+00 e 0 0 0 824 3.172 1.862 4 U 4.647431E+08 0.00E+00 e 0 0 0 825 3.170 1.702 4 U 6.018437E+08 0.00E+00 e 0 0 0 826 3.164 1.836 4 U 5.279828E+08 0.00E+00 e 0 0 0 827 3.163 1.530 4 U 6.567815E+08 0.00E+00 e 0 0 0 828 3.010 1.917 4 U 2.091395E+09 0.00E+00 e 0 0 0 829 3.010 1.852 4 U 1.941526E+09 0.00E+00 e 0 0 0 830 3.011 1.834 4 U 1.895274E+09 0.00E+00 e 0 0 0 831 3.011 1.733 4 U 1.764424E+10 0.00E+00 e 0 0 0 832 3.009 1.464 4 U 3.175305E+09 0.00E+00 e 0 0 0 833 3.009 1.556 4 U 2.743430E+09 0.00E+00 e 0 0 0 834 2.934 1.922 4 U 7.807811E+08 0.00E+00 e 0 0 0 835 2.933 1.430 4 U 8.119016E+08 0.00E+00 e 0 0 0 836 2.932 1.693 4 U 4.209893E+09 0.00E+00 e 0 0 0 837 2.928 1.613 4 U 9.735841E+08 0.00E+00 e 0 0 0 838 3.525 1.663 4 U 9.769020E+08 0.00E+00 e 0 0 0 839 3.525 1.537 4 U 9.456363E+08 0.00E+00 e 0 0 0 840 3.441 1.652 4 U 4.951370E+08 0.00E+00 e 0 0 0 841 3.439 1.629 4 U 6.050982E+08 0.00E+00 e 0 0 0 842 3.527 0.959 4 U 3.921647E+08 0.00E+00 e 0 0 0 843 3.523 0.862 4 U 1.330930E+09 0.00E+00 e 0 0 0 844 3.527 0.817 4 U 7.745554E+08 0.00E+00 e 0 0 0 845 3.526 0.755 4 U 1.952067E+09 0.00E+00 e 0 0 0 846 3.518 0.916 4 U 4.031287E+08 0.00E+00 e 0 0 0 # 847 3.442 0.841 4 U 1.431693E+09 0.00E+00 e 0 0 0 848 3.524 0.728 4 U 1.375373E+09 0.00E+00 e 0 0 0 849 3.821 0.504 4 U 9.970928E+08 0.00E+00 e 0 0 0 850 3.714 0.509 4 U 1.114729E+09 0.00E+00 e 0 0 0 851 4.234 0.493 4 U 2.330080E+09 0.00E+00 e 0 0 0 852 2.141 0.510 4 U 6.911372E+08 0.00E+00 e 0 0 0 853 2.051 0.509 4 U 6.006618E+08 0.00E+00 e 0 0 0 854 2.049 0.502 4 U 5.597708E+08 0.00E+00 e 0 0 0 855 1.922 0.506 4 U 4.846429E+08 0.00E+00 e 0 0 0 856 1.901 0.502 4 U 5.096302E+08 0.00E+00 e 0 0 0 857 1.858 0.495 4 U 8.143215E+08 0.00E+00 e 0 0 0 858 1.745 0.497 4 U 2.699491E+09 0.00E+00 e 0 0 0 859 1.674 0.495 4 U 8.388692E+08 0.00E+00 e 0 0 0 860 1.538 0.496 4 U 4.325363E+08 0.00E+00 e 0 0 0 861 1.449 0.501 4 U 4.420950E+08 0.00E+00 e 0 0 0 862 2.715 2.157 4 U 1.546643E+09 0.00E+00 e 0 0 0 863 2.609 2.161 4 U 1.404628E+09 0.00E+00 e 0 0 0 864 2.474 2.157 4 U 2.834599E+09 0.00E+00 e 0 0 0 865 2.381 2.157 4 U 4.335979E+09 0.00E+00 e 0 0 0 866 4.040 1.435 4 U 2.006205E+09 0.00E+00 e 0 0 0 867 3.820 1.460 4 U 8.966852E+08 0.00E+00 e 0 0 0 868 3.891 1.531 4 U 6.721014E+08 0.00E+00 e 0 0 0 869 3.983 1.531 4 U 1.099234E+09 0.00E+00 e 0 0 0 870 4.039 1.559 4 U 2.368121E+09 0.00E+00 e 0 0 0 871 4.236 1.424 4 U 2.555993E+09 0.00E+00 e 0 0 0 872 4.203 1.417 4 U 3.279266E+09 0.00E+00 e 0 0 0 873 4.168 1.455 4 U 2.361395E+09 0.00E+00 e 0 0 0 874 4.125 1.461 4 U 1.818001E+09 0.00E+00 e 0 0 0 875 3.821 1.080 4 U 5.570642E+08 0.00E+00 e 0 0 0 876 3.821 0.999 4 U 7.559209E+08 0.00E+00 e 0 0 0 877 3.820 0.883 4 U 1.181910E+09 0.00E+00 e 0 0 0 878 3.821 0.829 4 U 3.982964E+09 0.00E+00 e 0 0 0 879 3.716 0.904 4 U 1.170827E+09 0.00E+00 e 0 0 0 880 3.715 0.839 4 U 1.372030E+09 0.00E+00 e 0 0 0 881 4.390 0.848 4 U 7.375225E+09 0.00E+00 e 0 0 0 882 4.379 0.900 4 U 9.949343E+08 0.00E+00 e 0 0 0 883 4.356 0.945 4 U 2.090797E+09 0.00E+00 e 0 0 0 884 4.305 0.934 4 U 1.670854E+09 0.00E+00 e 0 0 0 885 4.307 0.870 4 U 4.788947E+09 0.00E+00 e 0 0 0 886 4.206 0.935 4 U 4.471717E+09 0.00E+00 e 0 0 0 887 4.208 0.904 4 U 1.143387E+10 0.00E+00 e 0 0 0 888 4.184 0.817 4 U 4.543631E+09 0.00E+00 e 0 0 0 889 4.124 0.939 4 U 6.445200E+08 0.00E+00 e 0 0 0 890 4.117 0.884 4 U 3.080645E+09 0.00E+00 e 0 0 0 891 4.042 0.903 4 U 1.236957E+09 0.00E+00 e 0 0 0 892 4.045 0.876 4 U 1.106924E+09 0.00E+00 e 0 0 0 893 4.044 0.839 4 U 3.021120E+09 0.00E+00 e 0 0 0 894 4.045 0.794 4 U 4.458000E+09 0.00E+00 e 0 0 0 895 4.198 0.869 4 U 5.192183E+09 0.00E+00 e 0 0 0 896 3.010 0.944 4 U 9.340751E+08 0.00E+00 e 0 0 0 897 3.008 0.900 4 U 1.212473E+09 0.00E+00 e 0 0 0 898 3.007 0.878 4 U 1.020635E+09 0.00E+00 e 0 0 0 899 3.007 0.851 4 U 9.426312E+08 0.00E+00 e 0 0 0 900 0.939 1.933 4 U 3.069625E+09 0.00E+00 e 0 0 0 901 0.897 1.925 4 U 3.187113E+09 0.00E+00 e 0 0 0 902 0.838 1.929 4 U 4.873964E+09 0.00E+00 e 0 0 0 903 0.793 1.927 4 U 2.973843E+09 0.00E+00 e 0 0 0 904 0.497 1.744 4 U 2.738006E+09 0.00E+00 e 0 0 0 905 1.415 1.996 4 U 3.091477E+09 0.00E+00 e 0 0 0 906 1.083 1.746 4 U 7.711756E+08 0.00E+00 e 0 0 0 907 0.727 1.285 4 U 1.707111E+09 0.00E+00 e 0 0 0 908 2.472 2.392 4 U 1.110132E+10 0.00E+00 e 0 0 0 909 2.386 2.473 4 U 1.137522E+10 0.00E+00 e 0 0 0 910 2.153 2.471 4 U 2.752170E+09 0.00E+00 e 0 0 0 911 2.152 2.381 4 U 4.027384E+09 0.00E+00 e 0 0 0 912 0.755 1.739 4 U 1.030512E+09 0.00E+00 e 0 0 0 913 0.737 1.533 4 U 1.120046E+09 0.00E+00 e 0 0 0 914 1.263 1.676 4 U 9.611907E+08 0.00E+00 e 0 0 0 915 9.157 4.139 1 U 2.976390E+08 0.00E+00 e 0 0 0 916 9.157 4.042 4 U 9.242417E+08 0.00E+00 e 0 0 0 917 9.157 3.871 1 U 4.573856E+08 0.00E+00 e 0 0 0 918 0.914 7.091 1 U 4.065104E+09 0.00E+00 e 0 0 0 919 0.914 7.001 1 U 7.205797E+08 0.00E+00 e 0 0 0 920 0.725 7.001 1 U 5.569187E+08 0.00E+00 e 0 0 0 921 0.727 7.089 1 U 1.616786E+09 0.00E+00 e 0 0 0 922 0.513 7.088 1 U 2.585322E+09 0.00E+00 e 0 0 0 923 0.515 6.999 1 U 7.058170E+08 0.00E+00 e 0 0 0 924 0.787 8.238 1 U 4.297836E+08 0.00E+00 e 0 0 0 925 0.835 8.236 1 U 1.892262E+09 0.00E+00 e 0 0 0 926 1.411 7.089 1 U 2.915989E+08 0.00E+00 e 0 0 0 927 0.751 4.047 4 U 4.131797E+08 0.00E+00 e 0 0 0 928 0.720 4.047 4 U 1.730300E+08 0.00E+00 e 0 0 0 929 0.935 8.243 1 U 5.897873E+08 0.00E+00 e 0 0 0 # 930 0.875 8.243 1 U 8.588152E+08 0.00E+00 e 0 0 0 931 1.522 8.249 1 U 1.721144E+09 0.00E+00 e 0 0 0 932 4.234 7.680 4 U 1.125053E+08 0.00E+00 e 0 0 0 933 1.865 4.161 4 U 2.299914E+09 0.00E+00 e 0 0 0 934 1.702 4.159 4 U 1.509458E+09 0.00E+00 e 0 0 0 935 1.739 7.797 4 U 1.359766E+08 0.00E+00 e 0 0 0 936 1.855 7.676 1 U 1.136726E+09 0.00E+00 e 0 0 0 937 1.598 7.675 1 U 3.515849E+08 0.00E+00 e 0 0 0 938 1.721 7.629 4 U 3.895217E+08 0.00E+00 e 0 0 0 939 8.913 7.106 1 U 2.236745E+08 0.00E+00 e 0 0 0 940 3.252 8.913 1 U 7.236531E+07 0.00E+00 e 0 0 0 941 3.016 8.911 1 U 6.674053E+07 0.00E+00 e 0 0 0 942 7.796 9.167 1 U 4.832000E+07 0.00E+00 e 0 0 0 943 1.652 7.115 4 U 7.271044E+08 0.00E+00 e 0 0 0 944 1.702 7.118 4 U 6.148547E+08 0.00E+00 e 0 0 0 945 1.533 7.089 4 U 1.445153E+09 0.00E+00 e 0 0 0 946 1.533 7.003 4 U 2.206130E+08 0.00E+00 e 0 0 0 947 1.701 7.000 4 U 1.813820E+08 0.00E+00 e 0 0 0 948 1.920 7.319 4 U 3.525498E+08 0.00E+00 e 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 6250 Hz . . . 4.78 . . 31113 1 2 . . H 1 H . 'not observed' 6250 Hz . . . 4.78 . . 31113 1 stop_ save_