data_31112 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31112 _Entry.Title ; Structure of the Carboxy terminus of Oleate Hydratase ; _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. . . 31112 2 C. Radka C. . . . 31112 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Oleate Hydratase' . 31112 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31112 spectral_peak_list 1 31112 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 159 31112 '15N chemical shifts' 45 31112 '1H chemical shifts' 339 31112 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-01-26 . original BMRB . 31112 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UM1 'BMRB Entry Tracking System' 31112 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31112 _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 . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 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. . . 31112 1 2 Christy Grace C. R. . . 31112 1 3 Hale Hasdemir H. S. . . 31112 1 4 Yupeng Li Y. . . . 31112 1 5 Carlos Rodriguez C. C. . . 31112 1 6 Patrick Rodrigues P. . . . 31112 1 7 Michael Oldham M. L. . . 31112 1 8 'M Zuhaib' Qayyum M. Z. . . 31112 1 9 Aaron Pitre A. . . . 31112 1 10 William MacCain W. J. . . 31112 1 11 Ravi Kalathur R. C. . . 31112 1 12 Emad Tajkhorshid E. . . . 31112 1 13 Charles Rock C. O. . . 31112 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31112 _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 . . . . . . 31112 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31112 _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 syn _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 . 31112 1 2 551 ASP . 31112 1 3 552 HIS . 31112 1 4 553 GLN . 31112 1 5 554 ASP . 31112 1 6 555 LEU . 31112 1 7 556 ARG . 31112 1 8 557 GLU . 31112 1 9 558 ILE . 31112 1 10 559 THR . 31112 1 11 560 LYS . 31112 1 12 561 ASP . 31112 1 13 562 SER . 31112 1 14 563 LYS . 31112 1 15 564 MET . 31112 1 16 565 GLN . 31112 1 17 566 LYS . 31112 1 18 567 LEU . 31112 1 19 568 ALA . 31112 1 20 569 LEU . 31112 1 21 570 ALA . 31112 1 22 571 GLY . 31112 1 23 572 PHE . 31112 1 24 573 LEU . 31112 1 25 574 LYS . 31112 1 26 575 LYS . 31112 1 27 576 ILE . 31112 1 28 577 LYS . 31112 1 29 578 GLY . 31112 1 30 579 THR . 31112 1 31 580 TYR . 31112 1 32 581 ILE . 31112 1 33 582 GLU . 31112 1 34 583 SER . 31112 1 35 584 LEU . 31112 1 36 585 LEU . 31112 1 37 586 LYS . 31112 1 38 587 GLU . 31112 1 39 588 HIS . 31112 1 40 589 LYS . 31112 1 41 590 LEU . 31112 1 42 591 LEU . 31112 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 31112 1 . ASP 2 2 31112 1 . HIS 3 3 31112 1 . GLN 4 4 31112 1 . ASP 5 5 31112 1 . LEU 6 6 31112 1 . ARG 7 7 31112 1 . GLU 8 8 31112 1 . ILE 9 9 31112 1 . THR 10 10 31112 1 . LYS 11 11 31112 1 . ASP 12 12 31112 1 . SER 13 13 31112 1 . LYS 14 14 31112 1 . MET 15 15 31112 1 . GLN 16 16 31112 1 . LYS 17 17 31112 1 . LEU 18 18 31112 1 . ALA 19 19 31112 1 . LEU 20 20 31112 1 . ALA 21 21 31112 1 . GLY 22 22 31112 1 . PHE 23 23 31112 1 . LEU 24 24 31112 1 . LYS 25 25 31112 1 . LYS 26 26 31112 1 . ILE 27 27 31112 1 . LYS 28 28 31112 1 . GLY 29 29 31112 1 . THR 30 30 31112 1 . TYR 31 31 31112 1 . ILE 32 32 31112 1 . GLU 33 33 31112 1 . SER 34 34 31112 1 . LEU 35 35 31112 1 . LEU 36 36 31112 1 . LYS 37 37 31112 1 . GLU 38 38 31112 1 . HIS 39 39 31112 1 . LYS 40 40 31112 1 . LEU 41 41 31112 1 . LEU 42 42 31112 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 31112 _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 . . . . . . . . . . . . . 31112 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 31112 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31112 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31112 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM C-terminus of Oleate Hydratase, 20 mM TRIS, 150 mM sodium chloride, 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 'C-terminus of Oleate Hydratase' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 31112 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 31112 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 31112 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 31112 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 31112 1 pH 6.0 . pH 31112 1 pressure 1 . atm 31112 1 temperature 303 . K 31112 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31112 _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' . . 31112 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31112 1 'peak picking' . 31112 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31112 _Software.ID 2 _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' . . 31112 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31112 2 'structure calculation' . 31112 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31112 _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 31112 _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 . . . 31112 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 31112 _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 . . . . . . . . . . . . . . . . . 31112 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 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 31112 _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 . . . . . 31112 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 31112 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 31112 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 31112 _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' . . . 31112 1 2 '2D 1H-1H NOESY' . . . 31112 1 3 '2D 1H-1H TOCSY' . . . 31112 1 4 '2D 1H-13C HSQC' . . . 31112 1 5 '2D 1H-15N HSQC' . . . 31112 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 8.348 0.00 . . . . . . A 550 ASN H1 . 31112 1 2 . 1 . 1 1 1 ASN HA H 1 4.659 0.00 . . . . . . A 550 ASN HA . 31112 1 3 . 1 . 1 1 1 ASN HB2 H 1 2.809 0.01 . . . . . . A 550 ASN HB2 . 31112 1 4 . 1 . 1 1 1 ASN HB3 H 1 2.734 0.00 . . . . . . A 550 ASN HB3 . 31112 1 5 . 1 . 1 1 1 ASN HD21 H 1 7.579 0.00 . . . . . . A 550 ASN HD21 . 31112 1 6 . 1 . 1 1 1 ASN HD22 H 1 6.908 0.00 . . . . . . A 550 ASN HD22 . 31112 1 7 . 1 . 1 1 1 ASN CA C 13 53.325 0.00 . . . . . . A 550 ASN CA . 31112 1 8 . 1 . 1 1 1 ASN CB C 13 38.969 0.01 . . . . . . A 550 ASN CB . 31112 1 9 . 1 . 1 1 1 ASN N N 15 124.328 0.00 . . . . . . A 550 ASN N . 31112 1 10 . 1 . 1 1 1 ASN ND2 N 15 112.688 0.00 . . . . . . A 550 ASN ND2 . 31112 1 11 . 1 . 1 2 2 ASP H H 1 8.442 0.00 . . . . . . A 551 ASP H . 31112 1 12 . 1 . 1 2 2 ASP HA H 1 4.668 0.00 . . . . . . A 551 ASP HA . 31112 1 13 . 1 . 1 2 2 ASP HB2 H 1 2.846 0.00 . . . . . . A 551 ASP HB2 . 31112 1 14 . 1 . 1 2 2 ASP HB3 H 1 2.846 0.00 . . . . . . A 551 ASP HB3 . 31112 1 15 . 1 . 1 2 2 ASP CA C 13 53.261 0.00 . . . . . . A 551 ASP CA . 31112 1 16 . 1 . 1 2 2 ASP CB C 13 38.377 0.00 . . . . . . A 551 ASP CB . 31112 1 17 . 1 . 1 2 2 ASP N N 15 118.992 0.00 . . . . . . A 551 ASP N . 31112 1 18 . 1 . 1 3 3 HIS H H 1 8.484 0.00 . . . . . . A 552 HIS H . 31112 1 19 . 1 . 1 3 3 HIS HA H 1 4.659 0.00 . . . . . . A 552 HIS HA . 31112 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.314 0.01 . . . . . . A 552 HIS HB2 . 31112 1 21 . 1 . 1 3 3 HIS HB3 H 1 3.225 0.00 . . . . . . A 552 HIS HB3 . 31112 1 22 . 1 . 1 3 3 HIS HD2 H 1 7.295 0.00 . . . . . . A 552 HIS HD2 . 31112 1 23 . 1 . 1 3 3 HIS HE1 H 1 8.627 0.00 . . . . . . A 552 HIS HE1 . 31112 1 24 . 1 . 1 3 3 HIS CA C 13 55.706 0.00 . . . . . . A 552 HIS CA . 31112 1 25 . 1 . 1 3 3 HIS CB C 13 28.497 0.00 . . . . . . A 552 HIS CB . 31112 1 26 . 1 . 1 3 3 HIS CD2 C 13 120.101 0.00 . . . . . . A 552 HIS CD2 . 31112 1 27 . 1 . 1 3 3 HIS CE1 C 13 136.457 0.00 . . . . . . A 552 HIS CE1 . 31112 1 28 . 1 . 1 3 3 HIS N N 15 118.363 0.00 . . . . . . A 552 HIS N . 31112 1 29 . 1 . 1 4 4 GLN H H 1 8.326 0.00 . . . . . . A 553 GLN H . 31112 1 30 . 1 . 1 4 4 GLN HA H 1 4.299 0.00 . . . . . . A 553 GLN HA . 31112 1 31 . 1 . 1 4 4 GLN HB2 H 1 2.071 0.01 . . . . . . A 553 GLN HB2 . 31112 1 32 . 1 . 1 4 4 GLN HB3 H 1 1.992 0.00 . . . . . . A 553 GLN HB3 . 31112 1 33 . 1 . 1 4 4 GLN HG2 H 1 2.343 0.00 . . . . . . A 553 GLN HG2 . 31112 1 34 . 1 . 1 4 4 GLN HG3 H 1 2.343 0.00 . . . . . . A 553 GLN HG3 . 31112 1 35 . 1 . 1 4 4 GLN HE21 H 1 7.488 0.00 . . . . . . A 553 GLN HE21 . 31112 1 36 . 1 . 1 4 4 GLN HE22 H 1 6.843 0.00 . . . . . . A 553 GLN HE22 . 31112 1 37 . 1 . 1 4 4 GLN CA C 13 56.382 0.00 . . . . . . A 553 GLN CA . 31112 1 38 . 1 . 1 4 4 GLN CB C 13 29.491 0.01 . . . . . . A 553 GLN CB . 31112 1 39 . 1 . 1 4 4 GLN CG C 13 33.918 0.00 . . . . . . A 553 GLN CG . 31112 1 40 . 1 . 1 4 4 GLN N N 15 120.621 0.00 . . . . . . A 553 GLN N . 31112 1 41 . 1 . 1 4 4 GLN NE2 N 15 112.136 0.00 . . . . . . A 553 GLN NE2 . 31112 1 42 . 1 . 1 5 5 ASP H H 1 8.470 0.00 . . . . . . A 554 ASP H . 31112 1 43 . 1 . 1 5 5 ASP HA H 1 4.695 0.00 . . . . . . A 554 ASP HA . 31112 1 44 . 1 . 1 5 5 ASP HB2 H 1 2.948 0.01 . . . . . . A 554 ASP HB2 . 31112 1 45 . 1 . 1 5 5 ASP HB3 H 1 2.825 0.00 . . . . . . A 554 ASP HB3 . 31112 1 46 . 1 . 1 5 5 ASP CA C 13 53.231 0.00 . . . . . . A 554 ASP CA . 31112 1 47 . 1 . 1 5 5 ASP CB C 13 38.670 0.01 . . . . . . A 554 ASP CB . 31112 1 48 . 1 . 1 5 5 ASP N N 15 120.177 0.00 . . . . . . A 554 ASP N . 31112 1 49 . 1 . 1 6 6 LEU H H 1 8.213 0.00 . . . . . . A 555 LEU H . 31112 1 50 . 1 . 1 6 6 LEU HA H 1 4.293 0.00 . . . . . . A 555 LEU HA . 31112 1 51 . 1 . 1 6 6 LEU HB2 H 1 1.678 0.00 . . . . . . A 555 LEU HB2 . 31112 1 52 . 1 . 1 6 6 LEU HB3 H 1 1.619 0.00 . . . . . . A 555 LEU HB3 . 31112 1 53 . 1 . 1 6 6 LEU HG H 1 1.599 0.00 . . . . . . A 555 LEU HG . 31112 1 54 . 1 . 1 6 6 LEU HD11 H 1 0.913 0.00 . . . . . . A 555 LEU HD11 . 31112 1 55 . 1 . 1 6 6 LEU HD12 H 1 0.913 0.00 . . . . . . A 555 LEU HD12 . 31112 1 56 . 1 . 1 6 6 LEU HD13 H 1 0.913 0.00 . . . . . . A 555 LEU HD13 . 31112 1 57 . 1 . 1 6 6 LEU HD21 H 1 0.852 0.01 . . . . . . A 555 LEU HD21 . 31112 1 58 . 1 . 1 6 6 LEU HD22 H 1 0.852 0.01 . . . . . . A 555 LEU HD22 . 31112 1 59 . 1 . 1 6 6 LEU HD23 H 1 0.852 0.01 . . . . . . A 555 LEU HD23 . 31112 1 60 . 1 . 1 6 6 LEU CA C 13 55.911 0.00 . . . . . . A 555 LEU CA . 31112 1 61 . 1 . 1 6 6 LEU CB C 13 42.151 0.00 . . . . . . A 555 LEU CB . 31112 1 62 . 1 . 1 6 6 LEU CG C 13 27.094 0.00 . . . . . . A 555 LEU CG . 31112 1 63 . 1 . 1 6 6 LEU CD1 C 13 24.865 0.00 . . . . . . A 555 LEU CD1 . 31112 1 64 . 1 . 1 6 6 LEU CD2 C 13 23.463 0.00 . . . . . . A 555 LEU CD2 . 31112 1 65 . 1 . 1 6 6 LEU N N 15 122.934 0.00 . . . . . . A 555 LEU N . 31112 1 66 . 1 . 1 7 7 ARG H H 1 8.217 0.00 . . . . . . A 556 ARG H . 31112 1 67 . 1 . 1 7 7 ARG HA H 1 4.267 0.00 . . . . . . A 556 ARG HA . 31112 1 68 . 1 . 1 7 7 ARG HB2 H 1 1.850 0.00 . . . . . . A 556 ARG HB2 . 31112 1 69 . 1 . 1 7 7 ARG HB3 H 1 1.817 0.00 . . . . . . A 556 ARG HB3 . 31112 1 70 . 1 . 1 7 7 ARG HG2 H 1 1.675 0.00 . . . . . . A 556 ARG HG2 . 31112 1 71 . 1 . 1 7 7 ARG HG3 H 1 1.617 0.00 . . . . . . A 556 ARG HG3 . 31112 1 72 . 1 . 1 7 7 ARG HD2 H 1 3.218 0.01 . . . . . . A 556 ARG HD2 . 31112 1 73 . 1 . 1 7 7 ARG HD3 H 1 3.218 0.01 . . . . . . A 556 ARG HD3 . 31112 1 74 . 1 . 1 7 7 ARG HE H 1 7.237 0.00 . . . . . . A 556 ARG HE . 31112 1 75 . 1 . 1 7 7 ARG CA C 13 56.882 0.00 . . . . . . A 556 ARG CA . 31112 1 76 . 1 . 1 7 7 ARG CB C 13 30.511 0.00 . . . . . . A 556 ARG CB . 31112 1 77 . 1 . 1 7 7 ARG CG C 13 27.139 0.00 . . . . . . A 556 ARG CG . 31112 1 78 . 1 . 1 7 7 ARG CD C 13 43.431 0.00 . . . . . . A 556 ARG CD . 31112 1 79 . 1 . 1 7 7 ARG N N 15 120.726 0.00 . . . . . . A 556 ARG N . 31112 1 80 . 1 . 1 8 8 GLU H H 1 8.137 0.00 . . . . . . A 557 GLU H . 31112 1 81 . 1 . 1 8 8 GLU HA H 1 4.357 0.00 . . . . . . A 557 GLU HA . 31112 1 82 . 1 . 1 8 8 GLU HB2 H 1 2.099 0.00 . . . . . . A 557 GLU HB2 . 31112 1 83 . 1 . 1 8 8 GLU HB3 H 1 2.008 0.00 . . . . . . A 557 GLU HB3 . 31112 1 84 . 1 . 1 8 8 GLU HG2 H 1 2.449 0.00 . . . . . . A 557 GLU HG2 . 31112 1 85 . 1 . 1 8 8 GLU HG3 H 1 2.449 0.00 . . . . . . A 557 GLU HG3 . 31112 1 86 . 1 . 1 8 8 GLU CA C 13 56.160 0.00 . . . . . . A 557 GLU CA . 31112 1 87 . 1 . 1 8 8 GLU CB C 13 28.819 0.00 . . . . . . A 557 GLU CB . 31112 1 88 . 1 . 1 8 8 GLU CG C 13 33.342 0.00 . . . . . . A 557 GLU CG . 31112 1 89 . 1 . 1 8 8 GLU N N 15 120.433 0.00 . . . . . . A 557 GLU N . 31112 1 90 . 1 . 1 9 9 ILE H H 1 8.114 0.00 . . . . . . A 558 ILE H . 31112 1 91 . 1 . 1 9 9 ILE HA H 1 4.182 0.00 . . . . . . A 558 ILE HA . 31112 1 92 . 1 . 1 9 9 ILE HB H 1 1.909 0.00 . . . . . . A 558 ILE HB . 31112 1 93 . 1 . 1 9 9 ILE HG12 H 1 1.500 0.00 . . . . . . A 558 ILE HG12 . 31112 1 94 . 1 . 1 9 9 ILE HG13 H 1 1.208 0.00 . . . . . . A 558 ILE HG13 . 31112 1 95 . 1 . 1 9 9 ILE HG21 H 1 0.913 0.00 . . . . . . A 558 ILE HG21 . 31112 1 96 . 1 . 1 9 9 ILE HG22 H 1 0.913 0.00 . . . . . . A 558 ILE HG22 . 31112 1 97 . 1 . 1 9 9 ILE HG23 H 1 0.913 0.00 . . . . . . A 558 ILE HG23 . 31112 1 98 . 1 . 1 9 9 ILE HD11 H 1 0.858 0.01 . . . . . . A 558 ILE HD11 . 31112 1 99 . 1 . 1 9 9 ILE HD12 H 1 0.858 0.01 . . . . . . A 558 ILE HD12 . 31112 1 100 . 1 . 1 9 9 ILE HD13 H 1 0.858 0.01 . . . . . . A 558 ILE HD13 . 31112 1 101 . 1 . 1 9 9 ILE CA C 13 61.798 0.00 . . . . . . A 558 ILE CA . 31112 1 102 . 1 . 1 9 9 ILE CB C 13 38.638 0.00 . . . . . . A 558 ILE CB . 31112 1 103 . 1 . 1 9 9 ILE CG1 C 13 27.562 0.01 . . . . . . A 558 ILE CG1 . 31112 1 104 . 1 . 1 9 9 ILE CG2 C 13 17.618 0.00 . . . . . . A 558 ILE CG2 . 31112 1 105 . 1 . 1 9 9 ILE CD1 C 13 13.021 0.00 . . . . . . A 558 ILE CD1 . 31112 1 106 . 1 . 1 9 9 ILE N N 15 121.616 0.00 . . . . . . A 558 ILE N . 31112 1 107 . 1 . 1 10 10 THR H H 1 8.146 0.00 . . . . . . A 559 THR H . 31112 1 108 . 1 . 1 10 10 THR HA H 1 4.313 0.00 . . . . . . A 559 THR HA . 31112 1 109 . 1 . 1 10 10 THR HB H 1 4.245 0.01 . . . . . . A 559 THR HB . 31112 1 110 . 1 . 1 10 10 THR HG21 H 1 1.218 0.00 . . . . . . A 559 THR HG21 . 31112 1 111 . 1 . 1 10 10 THR HG22 H 1 1.218 0.00 . . . . . . A 559 THR HG22 . 31112 1 112 . 1 . 1 10 10 THR HG23 H 1 1.218 0.00 . . . . . . A 559 THR HG23 . 31112 1 113 . 1 . 1 10 10 THR CA C 13 62.466 0.00 . . . . . . A 559 THR CA . 31112 1 114 . 1 . 1 10 10 THR CB C 13 69.854 0.00 . . . . . . A 559 THR CB . 31112 1 115 . 1 . 1 10 10 THR CG2 C 13 21.732 0.00 . . . . . . A 559 THR CG2 . 31112 1 116 . 1 . 1 10 10 THR N N 15 117.661 0.00 . . . . . . A 559 THR N . 31112 1 117 . 1 . 1 11 11 LYS H H 1 8.244 0.00 . . . . . . A 560 LYS H . 31112 1 118 . 1 . 1 11 11 LYS HA H 1 4.283 0.00 . . . . . . A 560 LYS HA . 31112 1 119 . 1 . 1 11 11 LYS HB2 H 1 1.854 0.00 . . . . . . A 560 LYS HB2 . 31112 1 120 . 1 . 1 11 11 LYS HB3 H 1 1.807 0.00 . . . . . . A 560 LYS HB3 . 31112 1 121 . 1 . 1 11 11 LYS HG2 H 1 1.468 0.00 . . . . . . A 560 LYS HG2 . 31112 1 122 . 1 . 1 11 11 LYS HG3 H 1 1.414 0.00 . . . . . . A 560 LYS HG3 . 31112 1 123 . 1 . 1 11 11 LYS HD2 H 1 1.684 0.01 . . . . . . A 560 LYS HD2 . 31112 1 124 . 1 . 1 11 11 LYS HD3 H 1 1.684 0.01 . . . . . . A 560 LYS HD3 . 31112 1 125 . 1 . 1 11 11 LYS HE2 H 1 2.982 0.00 . . . . . . A 560 LYS HE2 . 31112 1 126 . 1 . 1 11 11 LYS HE3 H 1 2.982 0.00 . . . . . . A 560 LYS HE3 . 31112 1 127 . 1 . 1 11 11 LYS CA C 13 57.076 0.00 . . . . . . A 560 LYS CA . 31112 1 128 . 1 . 1 11 11 LYS CB C 13 32.767 0.00 . . . . . . A 560 LYS CB . 31112 1 129 . 1 . 1 11 11 LYS CG C 13 24.868 0.00 . . . . . . A 560 LYS CG . 31112 1 130 . 1 . 1 11 11 LYS CD C 13 29.226 0.00 . . . . . . A 560 LYS CD . 31112 1 131 . 1 . 1 11 11 LYS CE C 13 42.304 0.00 . . . . . . A 560 LYS CE . 31112 1 132 . 1 . 1 11 11 LYS N N 15 123.352 0.00 . . . . . . A 560 LYS N . 31112 1 133 . 1 . 1 12 12 ASP H H 1 8.368 0.00 . . . . . . A 561 ASP H . 31112 1 134 . 1 . 1 12 12 ASP HA H 1 4.707 0.00 . . . . . . A 561 ASP HA . 31112 1 135 . 1 . 1 12 12 ASP HB2 H 1 2.924 0.01 . . . . . . A 561 ASP HB2 . 31112 1 136 . 1 . 1 12 12 ASP HB3 H 1 2.863 0.00 . . . . . . A 561 ASP HB3 . 31112 1 137 . 1 . 1 12 12 ASP CA C 13 53.360 0.00 . . . . . . A 561 ASP CA . 31112 1 138 . 1 . 1 12 12 ASP CB C 13 38.704 0.00 . . . . . . A 561 ASP CB . 31112 1 139 . 1 . 1 12 12 ASP N N 15 119.670 0.00 . . . . . . A 561 ASP N . 31112 1 140 . 1 . 1 13 13 SER H H 1 8.299 0.00 . . . . . . A 562 SER H . 31112 1 141 . 1 . 1 13 13 SER HA H 1 4.379 0.00 . . . . . . A 562 SER HA . 31112 1 142 . 1 . 1 13 13 SER HB2 H 1 3.998 0.00 . . . . . . A 562 SER HB2 . 31112 1 143 . 1 . 1 13 13 SER HB3 H 1 3.918 0.00 . . . . . . A 562 SER HB3 . 31112 1 144 . 1 . 1 13 13 SER CA C 13 59.426 0.00 . . . . . . A 562 SER CA . 31112 1 145 . 1 . 1 13 13 SER CB C 13 63.748 0.01 . . . . . . A 562 SER CB . 31112 1 146 . 1 . 1 13 13 SER N N 15 117.001 0.00 . . . . . . A 562 SER N . 31112 1 147 . 1 . 1 14 14 LYS H H 1 8.290 0.00 . . . . . . A 563 LYS H . 31112 1 148 . 1 . 1 14 14 LYS HA H 1 4.222 0.00 . . . . . . A 563 LYS HA . 31112 1 149 . 1 . 1 14 14 LYS HB2 H 1 1.874 0.00 . . . . . . A 563 LYS HB2 . 31112 1 150 . 1 . 1 14 14 LYS HB3 H 1 1.874 0.00 . . . . . . A 563 LYS HB3 . 31112 1 151 . 1 . 1 14 14 LYS HG2 H 1 1.428 0.00 . . . . . . A 563 LYS HG2 . 31112 1 152 . 1 . 1 14 14 LYS HG3 H 1 1.428 0.00 . . . . . . A 563 LYS HG3 . 31112 1 153 . 1 . 1 14 14 LYS HD2 H 1 1.704 0.00 . . . . . . A 563 LYS HD2 . 31112 1 154 . 1 . 1 14 14 LYS HD3 H 1 1.511 0.00 . . . . . . A 563 LYS HD3 . 31112 1 155 . 1 . 1 14 14 LYS HE2 H 1 3.003 0.00 . . . . . . A 563 LYS HE2 . 31112 1 156 . 1 . 1 14 14 LYS HE3 H 1 3.003 0.00 . . . . . . A 563 LYS HE3 . 31112 1 157 . 1 . 1 14 14 LYS CA C 13 57.291 0.00 . . . . . . A 563 LYS CA . 31112 1 158 . 1 . 1 14 14 LYS CB C 13 32.640 0.00 . . . . . . A 563 LYS CB . 31112 1 159 . 1 . 1 14 14 LYS CG C 13 24.980 0.00 . . . . . . A 563 LYS CG . 31112 1 160 . 1 . 1 14 14 LYS CD C 13 29.241 0.00 . . . . . . A 563 LYS CD . 31112 1 161 . 1 . 1 14 14 LYS CE C 13 42.242 0.00 . . . . . . A 563 LYS CE . 31112 1 162 . 1 . 1 14 14 LYS N N 15 122.628 0.00 . . . . . . A 563 LYS N . 31112 1 163 . 1 . 1 15 15 MET H H 1 8.137 0.00 . . . . . . A 564 MET H . 31112 1 164 . 1 . 1 15 15 MET HA H 1 4.374 0.00 . . . . . . A 564 MET HA . 31112 1 165 . 1 . 1 15 15 MET HB2 H 1 2.084 0.00 . . . . . . A 564 MET HB2 . 31112 1 166 . 1 . 1 15 15 MET HB3 H 1 2.084 0.00 . . . . . . A 564 MET HB3 . 31112 1 167 . 1 . 1 15 15 MET HG2 H 1 2.657 0.01 . . . . . . A 564 MET HG2 . 31112 1 168 . 1 . 1 15 15 MET HG3 H 1 2.567 0.00 . . . . . . A 564 MET HG3 . 31112 1 169 . 1 . 1 15 15 MET HE1 H 1 2.087 0.00 . . . . . . A 564 MET HE1 . 31112 1 170 . 1 . 1 15 15 MET HE2 H 1 2.087 0.00 . . . . . . A 564 MET HE2 . 31112 1 171 . 1 . 1 15 15 MET HE3 H 1 2.087 0.00 . . . . . . A 564 MET HE3 . 31112 1 172 . 1 . 1 15 15 MET CA C 13 56.665 0.00 . . . . . . A 564 MET CA . 31112 1 173 . 1 . 1 15 15 MET CB C 13 32.565 0.00 . . . . . . A 564 MET CB . 31112 1 174 . 1 . 1 15 15 MET CG C 13 32.234 0.00 . . . . . . A 564 MET CG . 31112 1 175 . 1 . 1 15 15 MET CE C 13 17.127 0.00 . . . . . . A 564 MET CE . 31112 1 176 . 1 . 1 15 15 MET N N 15 119.112 0.00 . . . . . . A 564 MET N . 31112 1 177 . 1 . 1 16 16 GLN H H 1 8.186 0.00 . . . . . . A 565 GLN H . 31112 1 178 . 1 . 1 16 16 GLN HA H 1 4.218 0.00 . . . . . . A 565 GLN HA . 31112 1 179 . 1 . 1 16 16 GLN HB2 H 1 2.094 0.00 . . . . . . A 565 GLN HB2 . 31112 1 180 . 1 . 1 16 16 GLN HB3 H 1 2.094 0.00 . . . . . . A 565 GLN HB3 . 31112 1 181 . 1 . 1 16 16 GLN HG2 H 1 2.416 0.00 . . . . . . A 565 GLN HG2 . 31112 1 182 . 1 . 1 16 16 GLN HG3 H 1 2.367 0.00 . . . . . . A 565 GLN HG3 . 31112 1 183 . 1 . 1 16 16 GLN HE21 H 1 7.453 0.00 . . . . . . A 565 GLN HE21 . 31112 1 184 . 1 . 1 16 16 GLN HE22 H 1 6.831 0.00 . . . . . . A 565 GLN HE22 . 31112 1 185 . 1 . 1 16 16 GLN CA C 13 57.870 0.00 . . . . . . A 565 GLN CA . 31112 1 186 . 1 . 1 16 16 GLN CB C 13 29.150 0.00 . . . . . . A 565 GLN CB . 31112 1 187 . 1 . 1 16 16 GLN CG C 13 34.037 0.00 . . . . . . A 565 GLN CG . 31112 1 188 . 1 . 1 16 16 GLN N N 15 121.073 0.00 . . . . . . A 565 GLN N . 31112 1 189 . 1 . 1 16 16 GLN NE2 N 15 111.868 0.01 . . . . . . A 565 GLN NE2 . 31112 1 190 . 1 . 1 17 17 LYS H H 1 8.196 0.00 . . . . . . A 566 LYS H . 31112 1 191 . 1 . 1 17 17 LYS HA H 1 4.173 0.00 . . . . . . A 566 LYS HA . 31112 1 192 . 1 . 1 17 17 LYS HB2 H 1 1.858 0.00 . . . . . . A 566 LYS HB2 . 31112 1 193 . 1 . 1 17 17 LYS HB3 H 1 1.858 0.00 . . . . . . A 566 LYS HB3 . 31112 1 194 . 1 . 1 17 17 LYS HG2 H 1 1.519 0.00 . . . . . . A 566 LYS HG2 . 31112 1 195 . 1 . 1 17 17 LYS HG3 H 1 1.421 0.00 . . . . . . A 566 LYS HG3 . 31112 1 196 . 1 . 1 17 17 LYS HD2 H 1 1.685 0.00 . . . . . . A 566 LYS HD2 . 31112 1 197 . 1 . 1 17 17 LYS HD3 H 1 1.685 0.00 . . . . . . A 566 LYS HD3 . 31112 1 198 . 1 . 1 17 17 LYS HE2 H 1 3.002 0.01 . . . . . . A 566 LYS HE2 . 31112 1 199 . 1 . 1 17 17 LYS HE3 H 1 3.002 0.01 . . . . . . A 566 LYS HE3 . 31112 1 200 . 1 . 1 17 17 LYS CA C 13 57.741 0.00 . . . . . . A 566 LYS CA . 31112 1 201 . 1 . 1 17 17 LYS CB C 13 32.641 0.00 . . . . . . A 566 LYS CB . 31112 1 202 . 1 . 1 17 17 LYS CG C 13 25.033 0.00 . . . . . . A 566 LYS CG . 31112 1 203 . 1 . 1 17 17 LYS CD C 13 29.202 0.00 . . . . . . A 566 LYS CD . 31112 1 204 . 1 . 1 17 17 LYS CE C 13 42.187 0.00 . . . . . . A 566 LYS CE . 31112 1 205 . 1 . 1 17 17 LYS N N 15 121.197 0.00 . . . . . . A 566 LYS N . 31112 1 206 . 1 . 1 18 18 LEU H H 1 8.071 0.00 . . . . . . A 567 LEU H . 31112 1 207 . 1 . 1 18 18 LEU HA H 1 4.255 0.00 . . . . . . A 567 LEU HA . 31112 1 208 . 1 . 1 18 18 LEU HB2 H 1 1.739 0.00 . . . . . . A 567 LEU HB2 . 31112 1 209 . 1 . 1 18 18 LEU HB3 H 1 1.592 0.00 . . . . . . A 567 LEU HB3 . 31112 1 210 . 1 . 1 18 18 LEU HG H 1 1.698 0.00 . . . . . . A 567 LEU HG . 31112 1 211 . 1 . 1 18 18 LEU HD11 H 1 0.922 0.00 . . . . . . A 567 LEU HD11 . 31112 1 212 . 1 . 1 18 18 LEU HD12 H 1 0.922 0.00 . . . . . . A 567 LEU HD12 . 31112 1 213 . 1 . 1 18 18 LEU HD13 H 1 0.922 0.00 . . . . . . A 567 LEU HD13 . 31112 1 214 . 1 . 1 18 18 LEU HD21 H 1 0.870 0.00 . . . . . . A 567 LEU HD21 . 31112 1 215 . 1 . 1 18 18 LEU HD22 H 1 0.870 0.00 . . . . . . A 567 LEU HD22 . 31112 1 216 . 1 . 1 18 18 LEU HD23 H 1 0.870 0.00 . . . . . . A 567 LEU HD23 . 31112 1 217 . 1 . 1 18 18 LEU CA C 13 56.327 0.00 . . . . . . A 567 LEU CA . 31112 1 218 . 1 . 1 18 18 LEU CB C 13 42.259 0.00 . . . . . . A 567 LEU CB . 31112 1 219 . 1 . 1 18 18 LEU CG C 13 27.040 0.00 . . . . . . A 567 LEU CG . 31112 1 220 . 1 . 1 18 18 LEU CD1 C 13 24.691 0.00 . . . . . . A 567 LEU CD1 . 31112 1 221 . 1 . 1 18 18 LEU CD2 C 13 24.017 0.00 . . . . . . A 567 LEU CD2 . 31112 1 222 . 1 . 1 18 18 LEU N N 15 121.797 0.00 . . . . . . A 567 LEU N . 31112 1 223 . 1 . 1 19 19 ALA H H 1 8.129 0.00 . . . . . . A 568 ALA H . 31112 1 224 . 1 . 1 19 19 ALA HA H 1 4.278 0.00 . . . . . . A 568 ALA HA . 31112 1 225 . 1 . 1 19 19 ALA HB1 H 1 1.455 0.00 . . . . . . A 568 ALA HB1 . 31112 1 226 . 1 . 1 19 19 ALA HB2 H 1 1.455 0.00 . . . . . . A 568 ALA HB2 . 31112 1 227 . 1 . 1 19 19 ALA HB3 H 1 1.455 0.00 . . . . . . A 568 ALA HB3 . 31112 1 228 . 1 . 1 19 19 ALA CA C 13 53.444 0.00 . . . . . . A 568 ALA CA . 31112 1 229 . 1 . 1 19 19 ALA CB C 13 18.771 0.00 . . . . . . A 568 ALA CB . 31112 1 230 . 1 . 1 19 19 ALA N N 15 124.079 0.00 . . . . . . A 568 ALA N . 31112 1 231 . 1 . 1 20 20 LEU H H 1 8.085 0.00 . . . . . . A 569 LEU H . 31112 1 232 . 1 . 1 20 20 LEU HA H 1 4.258 0.00 . . . . . . A 569 LEU HA . 31112 1 233 . 1 . 1 20 20 LEU HB2 H 1 1.695 0.00 . . . . . . A 569 LEU HB2 . 31112 1 234 . 1 . 1 20 20 LEU HB3 H 1 1.695 0.00 . . . . . . A 569 LEU HB3 . 31112 1 235 . 1 . 1 20 20 LEU HG H 1 1.670 0.00 . . . . . . A 569 LEU HG . 31112 1 236 . 1 . 1 20 20 LEU HD11 H 1 0.922 0.00 . . . . . . A 569 LEU HD11 . 31112 1 237 . 1 . 1 20 20 LEU HD12 H 1 0.922 0.00 . . . . . . A 569 LEU HD12 . 31112 1 238 . 1 . 1 20 20 LEU HD13 H 1 0.922 0.00 . . . . . . A 569 LEU HD13 . 31112 1 239 . 1 . 1 20 20 LEU HD21 H 1 0.867 0.00 . . . . . . A 569 LEU HD21 . 31112 1 240 . 1 . 1 20 20 LEU HD22 H 1 0.867 0.00 . . . . . . A 569 LEU HD22 . 31112 1 241 . 1 . 1 20 20 LEU HD23 H 1 0.867 0.00 . . . . . . A 569 LEU HD23 . 31112 1 242 . 1 . 1 20 20 LEU CA C 13 56.443 0.00 . . . . . . A 569 LEU CA . 31112 1 243 . 1 . 1 20 20 LEU CB C 13 42.199 0.00 . . . . . . A 569 LEU CB . 31112 1 244 . 1 . 1 20 20 LEU CG C 13 27.304 0.00 . . . . . . A 569 LEU CG . 31112 1 245 . 1 . 1 20 20 LEU CD1 C 13 25.086 0.00 . . . . . . A 569 LEU CD1 . 31112 1 246 . 1 . 1 20 20 LEU CD2 C 13 24.134 0.00 . . . . . . A 569 LEU CD2 . 31112 1 247 . 1 . 1 20 20 LEU N N 15 120.567 0.00 . . . . . . A 569 LEU N . 31112 1 248 . 1 . 1 21 21 ALA H H 1 8.080 0.00 . . . . . . A 570 ALA H . 31112 1 249 . 1 . 1 21 21 ALA HA H 1 4.191 0.00 . . . . . . A 570 ALA HA . 31112 1 250 . 1 . 1 21 21 ALA HB1 H 1 1.449 0.00 . . . . . . A 570 ALA HB1 . 31112 1 251 . 1 . 1 21 21 ALA HB2 H 1 1.449 0.00 . . . . . . A 570 ALA HB2 . 31112 1 252 . 1 . 1 21 21 ALA HB3 H 1 1.449 0.00 . . . . . . A 570 ALA HB3 . 31112 1 253 . 1 . 1 21 21 ALA CA C 13 54.050 0.00 . . . . . . A 570 ALA CA . 31112 1 254 . 1 . 1 21 21 ALA CB C 13 18.784 0.00 . . . . . . A 570 ALA CB . 31112 1 255 . 1 . 1 21 21 ALA N N 15 122.280 0.00 . . . . . . A 570 ALA N . 31112 1 256 . 1 . 1 22 22 GLY H H 1 8.165 0.00 . . . . . . A 571 GLY H . 31112 1 257 . 1 . 1 22 22 GLY HA2 H 1 3.922 0.00 . . . . . . A 571 GLY HA2 . 31112 1 258 . 1 . 1 22 22 GLY HA3 H 1 3.886 0.00 . . . . . . A 571 GLY HA3 . 31112 1 259 . 1 . 1 22 22 GLY CA C 13 46.229 0.00 . . . . . . A 571 GLY CA . 31112 1 260 . 1 . 1 22 22 GLY N N 15 106.338 0.00 . . . . . . A 571 GLY N . 31112 1 261 . 1 . 1 23 23 PHE H H 1 7.971 0.00 . . . . . . A 572 PHE H . 31112 1 262 . 1 . 1 23 23 PHE HA H 1 4.473 0.00 . . . . . . A 572 PHE HA . 31112 1 263 . 1 . 1 23 23 PHE HB2 H 1 3.157 0.01 . . . . . . A 572 PHE HB2 . 31112 1 264 . 1 . 1 23 23 PHE HB3 H 1 3.133 0.00 . . . . . . A 572 PHE HB3 . 31112 1 265 . 1 . 1 23 23 PHE HD1 H 1 7.203 0.00 . . . . . . A 572 PHE HD1 . 31112 1 266 . 1 . 1 23 23 PHE HD2 H 1 7.203 0.00 . . . . . . A 572 PHE HD2 . 31112 1 267 . 1 . 1 23 23 PHE HE1 H 1 7.278 0.00 . . . . . . A 572 PHE HE1 . 31112 1 268 . 1 . 1 23 23 PHE HE2 H 1 7.278 0.00 . . . . . . A 572 PHE HE2 . 31112 1 269 . 1 . 1 23 23 PHE HZ H 1 7.232 0.00 . . . . . . A 572 PHE HZ . 31112 1 270 . 1 . 1 23 23 PHE CA C 13 59.343 0.00 . . . . . . A 572 PHE CA . 31112 1 271 . 1 . 1 23 23 PHE CB C 13 39.502 0.01 . . . . . . A 572 PHE CB . 31112 1 272 . 1 . 1 23 23 PHE CD2 C 13 131.841 0.00 . . . . . . A 572 PHE CD2 . 31112 1 273 . 1 . 1 23 23 PHE CE1 C 13 131.380 0.00 . . . . . . A 572 PHE CE1 . 31112 1 274 . 1 . 1 23 23 PHE CZ C 13 129.814 0.00 . . . . . . A 572 PHE CZ . 31112 1 275 . 1 . 1 23 23 PHE N N 15 121.288 0.00 . . . . . . A 572 PHE N . 31112 1 276 . 1 . 1 24 24 LEU H H 1 8.138 0.00 . . . . . . A 573 LEU H . 31112 1 277 . 1 . 1 24 24 LEU HA H 1 4.101 0.00 . . . . . . A 573 LEU HA . 31112 1 278 . 1 . 1 24 24 LEU HB2 H 1 1.721 0.00 . . . . . . A 573 LEU HB2 . 31112 1 279 . 1 . 1 24 24 LEU HB3 H 1 1.503 0.01 . . . . . . A 573 LEU HB3 . 31112 1 280 . 1 . 1 24 24 LEU HG H 1 1.682 0.00 . . . . . . A 573 LEU HG . 31112 1 281 . 1 . 1 24 24 LEU HD11 H 1 0.904 0.00 . . . . . . A 573 LEU HD11 . 31112 1 282 . 1 . 1 24 24 LEU HD12 H 1 0.904 0.00 . . . . . . A 573 LEU HD12 . 31112 1 283 . 1 . 1 24 24 LEU HD13 H 1 0.904 0.00 . . . . . . A 573 LEU HD13 . 31112 1 284 . 1 . 1 24 24 LEU HD21 H 1 0.852 0.00 . . . . . . A 573 LEU HD21 . 31112 1 285 . 1 . 1 24 24 LEU HD22 H 1 0.852 0.00 . . . . . . A 573 LEU HD22 . 31112 1 286 . 1 . 1 24 24 LEU HD23 H 1 0.852 0.00 . . . . . . A 573 LEU HD23 . 31112 1 287 . 1 . 1 24 24 LEU CA C 13 56.229 0.00 . . . . . . A 573 LEU CA . 31112 1 288 . 1 . 1 24 24 LEU CB C 13 41.946 0.00 . . . . . . A 573 LEU CB . 31112 1 289 . 1 . 1 24 24 LEU CG C 13 26.988 0.00 . . . . . . A 573 LEU CG . 31112 1 290 . 1 . 1 24 24 LEU CD1 C 13 25.206 0.00 . . . . . . A 573 LEU CD1 . 31112 1 291 . 1 . 1 24 24 LEU CD2 C 13 23.360 0.00 . . . . . . A 573 LEU CD2 . 31112 1 292 . 1 . 1 24 24 LEU N N 15 120.246 0.00 . . . . . . A 573 LEU N . 31112 1 293 . 1 . 1 25 25 LYS H H 1 7.855 0.00 . . . . . . A 574 LYS H . 31112 1 294 . 1 . 1 25 25 LYS HA H 1 4.154 0.00 . . . . . . A 574 LYS HA . 31112 1 295 . 1 . 1 25 25 LYS HB2 H 1 1.841 0.00 . . . . . . A 574 LYS HB2 . 31112 1 296 . 1 . 1 25 25 LYS HB3 H 1 1.841 0.00 . . . . . . A 574 LYS HB3 . 31112 1 297 . 1 . 1 25 25 LYS HG2 H 1 1.495 0.00 . . . . . . A 574 LYS HG2 . 31112 1 298 . 1 . 1 25 25 LYS HG3 H 1 1.421 0.01 . . . . . . A 574 LYS HG3 . 31112 1 299 . 1 . 1 25 25 LYS HD2 H 1 1.687 0.00 . . . . . . A 574 LYS HD2 . 31112 1 300 . 1 . 1 25 25 LYS HD3 H 1 1.687 0.00 . . . . . . A 574 LYS HD3 . 31112 1 301 . 1 . 1 25 25 LYS HE2 H 1 2.986 0.00 . . . . . . A 574 LYS HE2 . 31112 1 302 . 1 . 1 25 25 LYS HE3 H 1 2.986 0.00 . . . . . . A 574 LYS HE3 . 31112 1 303 . 1 . 1 25 25 LYS CA C 13 57.571 0.00 . . . . . . A 574 LYS CA . 31112 1 304 . 1 . 1 25 25 LYS CB C 13 32.935 0.00 . . . . . . A 574 LYS CB . 31112 1 305 . 1 . 1 25 25 LYS CG C 13 24.989 0.01 . . . . . . A 574 LYS CG . 31112 1 306 . 1 . 1 25 25 LYS CD C 13 29.243 0.00 . . . . . . A 574 LYS CD . 31112 1 307 . 1 . 1 25 25 LYS CE C 13 42.227 0.00 . . . . . . A 574 LYS CE . 31112 1 308 . 1 . 1 25 25 LYS N N 15 119.707 0.00 . . . . . . A 574 LYS N . 31112 1 309 . 1 . 1 26 26 LYS H H 1 7.886 0.01 . . . . . . A 575 LYS H . 31112 1 310 . 1 . 1 26 26 LYS HA H 1 4.243 0.00 . . . . . . A 575 LYS HA . 31112 1 311 . 1 . 1 26 26 LYS HB2 H 1 1.812 0.00 . . . . . . A 575 LYS HB2 . 31112 1 312 . 1 . 1 26 26 LYS HB3 H 1 1.812 0.00 . . . . . . A 575 LYS HB3 . 31112 1 313 . 1 . 1 26 26 LYS HG2 H 1 1.452 0.00 . . . . . . A 575 LYS HG2 . 31112 1 314 . 1 . 1 26 26 LYS HG3 H 1 1.370 0.01 . . . . . . A 575 LYS HG3 . 31112 1 315 . 1 . 1 26 26 LYS HD2 H 1 1.665 0.00 . . . . . . A 575 LYS HD2 . 31112 1 316 . 1 . 1 26 26 LYS HD3 H 1 1.665 0.00 . . . . . . A 575 LYS HD3 . 31112 1 317 . 1 . 1 26 26 LYS HE2 H 1 2.971 0.00 . . . . . . A 575 LYS HE2 . 31112 1 318 . 1 . 1 26 26 LYS HE3 H 1 2.971 0.00 . . . . . . A 575 LYS HE3 . 31112 1 319 . 1 . 1 26 26 LYS CA C 13 57.166 0.00 . . . . . . A 575 LYS CA . 31112 1 320 . 1 . 1 26 26 LYS CB C 13 32.923 0.00 . . . . . . A 575 LYS CB . 31112 1 321 . 1 . 1 26 26 LYS CG C 13 25.010 0.00 . . . . . . A 575 LYS CG . 31112 1 322 . 1 . 1 26 26 LYS CD C 13 29.223 0.00 . . . . . . A 575 LYS CD . 31112 1 323 . 1 . 1 26 26 LYS CE C 13 42.235 0.00 . . . . . . A 575 LYS CE . 31112 1 324 . 1 . 1 26 26 LYS N N 15 120.360 0.00 . . . . . . A 575 LYS N . 31112 1 325 . 1 . 1 27 27 ILE H H 1 7.784 0.00 . . . . . . A 576 ILE H . 31112 1 326 . 1 . 1 27 27 ILE HA H 1 4.165 0.00 . . . . . . A 576 ILE HA . 31112 1 327 . 1 . 1 27 27 ILE HB H 1 1.823 0.00 . . . . . . A 576 ILE HB . 31112 1 328 . 1 . 1 27 27 ILE HG12 H 1 1.326 0.00 . . . . . . A 576 ILE HG12 . 31112 1 329 . 1 . 1 27 27 ILE HG13 H 1 1.104 0.00 . . . . . . A 576 ILE HG13 . 31112 1 330 . 1 . 1 27 27 ILE HG21 H 1 0.767 0.00 . . . . . . A 576 ILE HG21 . 31112 1 331 . 1 . 1 27 27 ILE HG22 H 1 0.767 0.00 . . . . . . A 576 ILE HG22 . 31112 1 332 . 1 . 1 27 27 ILE HG23 H 1 0.767 0.00 . . . . . . A 576 ILE HG23 . 31112 1 333 . 1 . 1 27 27 ILE HD11 H 1 0.730 0.00 . . . . . . A 576 ILE HD11 . 31112 1 334 . 1 . 1 27 27 ILE HD12 H 1 0.730 0.00 . . . . . . A 576 ILE HD12 . 31112 1 335 . 1 . 1 27 27 ILE HD13 H 1 0.730 0.00 . . . . . . A 576 ILE HD13 . 31112 1 336 . 1 . 1 27 27 ILE CA C 13 61.218 0.00 . . . . . . A 576 ILE CA . 31112 1 337 . 1 . 1 27 27 ILE CB C 13 38.681 0.00 . . . . . . A 576 ILE CB . 31112 1 338 . 1 . 1 27 27 ILE CG1 C 13 26.974 0.00 . . . . . . A 576 ILE CG1 . 31112 1 339 . 1 . 1 27 27 ILE CG2 C 13 17.717 0.00 . . . . . . A 576 ILE CG2 . 31112 1 340 . 1 . 1 27 27 ILE CD1 C 13 13.430 0.00 . . . . . . A 576 ILE CD1 . 31112 1 341 . 1 . 1 27 27 ILE N N 15 120.442 0.00 . . . . . . A 576 ILE N . 31112 1 342 . 1 . 1 28 28 LYS H H 1 8.078 0.00 . . . . . . A 577 LYS H . 31112 1 343 . 1 . 1 28 28 LYS HA H 1 4.219 0.00 . . . . . . A 577 LYS HA . 31112 1 344 . 1 . 1 28 28 LYS HB2 H 1 1.853 0.00 . . . . . . A 577 LYS HB2 . 31112 1 345 . 1 . 1 28 28 LYS HB3 H 1 1.853 0.00 . . . . . . A 577 LYS HB3 . 31112 1 346 . 1 . 1 28 28 LYS HG2 H 1 1.471 0.00 . . . . . . A 577 LYS HG2 . 31112 1 347 . 1 . 1 28 28 LYS HG3 H 1 1.471 0.00 . . . . . . A 577 LYS HG3 . 31112 1 348 . 1 . 1 28 28 LYS HD2 H 1 1.673 0.00 . . . . . . A 577 LYS HD2 . 31112 1 349 . 1 . 1 28 28 LYS HD3 H 1 1.673 0.00 . . . . . . A 577 LYS HD3 . 31112 1 350 . 1 . 1 28 28 LYS HE2 H 1 2.993 0.00 . . . . . . A 577 LYS HE2 . 31112 1 351 . 1 . 1 28 28 LYS HE3 H 1 2.993 0.00 . . . . . . A 577 LYS HE3 . 31112 1 352 . 1 . 1 28 28 LYS CA C 13 57.227 0.00 . . . . . . A 577 LYS CA . 31112 1 353 . 1 . 1 28 28 LYS CB C 13 32.884 0.00 . . . . . . A 577 LYS CB . 31112 1 354 . 1 . 1 28 28 LYS CG C 13 24.910 0.00 . . . . . . A 577 LYS CG . 31112 1 355 . 1 . 1 28 28 LYS CD C 13 29.295 0.00 . . . . . . A 577 LYS CD . 31112 1 356 . 1 . 1 28 28 LYS CE C 13 42.191 0.00 . . . . . . A 577 LYS CE . 31112 1 357 . 1 . 1 28 28 LYS N N 15 121.841 0.00 . . . . . . A 577 LYS N . 31112 1 358 . 1 . 1 29 29 GLY H H 1 8.453 0.00 . . . . . . A 578 GLY H . 31112 1 359 . 1 . 1 29 29 GLY HA2 H 1 4.021 0.00 . . . . . . A 578 GLY HA2 . 31112 1 360 . 1 . 1 29 29 GLY HA3 H 1 3.976 0.01 . . . . . . A 578 GLY HA3 . 31112 1 361 . 1 . 1 29 29 GLY CA C 13 45.799 0.01 . . . . . . A 578 GLY CA . 31112 1 362 . 1 . 1 29 29 GLY N N 15 110.140 0.00 . . . . . . A 578 GLY N . 31112 1 363 . 1 . 1 30 30 THR H H 1 7.940 0.00 . . . . . . A 579 THR H . 31112 1 364 . 1 . 1 30 30 THR HA H 1 4.380 0.00 . . . . . . A 579 THR HA . 31112 1 365 . 1 . 1 30 30 THR HB H 1 4.255 0.00 . . . . . . A 579 THR HB . 31112 1 366 . 1 . 1 30 30 THR HG21 H 1 1.180 0.00 . . . . . . A 579 THR HG21 . 31112 1 367 . 1 . 1 30 30 THR HG22 H 1 1.180 0.00 . . . . . . A 579 THR HG22 . 31112 1 368 . 1 . 1 30 30 THR HG23 H 1 1.180 0.00 . . . . . . A 579 THR HG23 . 31112 1 369 . 1 . 1 30 30 THR CA C 13 62.454 0.00 . . . . . . A 579 THR CA . 31112 1 370 . 1 . 1 30 30 THR CB C 13 70.455 0.00 . . . . . . A 579 THR CB . 31112 1 371 . 1 . 1 30 30 THR CG2 C 13 21.603 0.00 . . . . . . A 579 THR CG2 . 31112 1 372 . 1 . 1 30 30 THR N N 15 112.868 0.00 . . . . . . A 579 THR N . 31112 1 373 . 1 . 1 31 31 TYR H H 1 8.381 0.00 . . . . . . A 580 TYR H . 31112 1 374 . 1 . 1 31 31 TYR HA H 1 4.528 0.00 . . . . . . A 580 TYR HA . 31112 1 375 . 1 . 1 31 31 TYR HB2 H 1 3.101 0.00 . . . . . . A 580 TYR HB2 . 31112 1 376 . 1 . 1 31 31 TYR HB3 H 1 3.042 0.00 . . . . . . A 580 TYR HB3 . 31112 1 377 . 1 . 1 31 31 TYR HD1 H 1 7.093 0.00 . . . . . . A 580 TYR HD1 . 31112 1 378 . 1 . 1 31 31 TYR HD2 H 1 7.093 0.00 . . . . . . A 580 TYR HD2 . 31112 1 379 . 1 . 1 31 31 TYR HE1 H 1 6.806 0.00 . . . . . . A 580 TYR HE1 . 31112 1 380 . 1 . 1 31 31 TYR HE2 H 1 6.806 0.00 . . . . . . A 580 TYR HE2 . 31112 1 381 . 1 . 1 31 31 TYR CA C 13 59.312 0.00 . . . . . . A 580 TYR CA . 31112 1 382 . 1 . 1 31 31 TYR CB C 13 38.491 0.00 . . . . . . A 580 TYR CB . 31112 1 383 . 1 . 1 31 31 TYR CD1 C 13 133.135 0.00 . . . . . . A 580 TYR CD1 . 31112 1 384 . 1 . 1 31 31 TYR CE1 C 13 118.304 0.00 . . . . . . A 580 TYR CE1 . 31112 1 385 . 1 . 1 31 31 TYR N N 15 122.919 0.00 . . . . . . A 580 TYR N . 31112 1 386 . 1 . 1 32 32 ILE H H 1 7.906 0.01 . . . . . . A 581 ILE H . 31112 1 387 . 1 . 1 32 32 ILE HA H 1 3.797 0.00 . . . . . . A 581 ILE HA . 31112 1 388 . 1 . 1 32 32 ILE HB H 1 1.808 0.00 . . . . . . A 581 ILE HB . 31112 1 389 . 1 . 1 32 32 ILE HG12 H 1 1.409 0.00 . . . . . . A 581 ILE HG12 . 31112 1 390 . 1 . 1 32 32 ILE HG13 H 1 1.142 0.00 . . . . . . A 581 ILE HG13 . 31112 1 391 . 1 . 1 32 32 ILE HG21 H 1 0.830 0.00 . . . . . . A 581 ILE HG21 . 31112 1 392 . 1 . 1 32 32 ILE HG22 H 1 0.830 0.00 . . . . . . A 581 ILE HG22 . 31112 1 393 . 1 . 1 32 32 ILE HG23 H 1 0.830 0.00 . . . . . . A 581 ILE HG23 . 31112 1 394 . 1 . 1 32 32 ILE HD11 H 1 0.809 0.00 . . . . . . A 581 ILE HD11 . 31112 1 395 . 1 . 1 32 32 ILE HD12 H 1 0.809 0.00 . . . . . . A 581 ILE HD12 . 31112 1 396 . 1 . 1 32 32 ILE HD13 H 1 0.809 0.00 . . . . . . A 581 ILE HD13 . 31112 1 397 . 1 . 1 32 32 ILE CA C 13 62.522 0.00 . . . . . . A 581 ILE CA . 31112 1 398 . 1 . 1 32 32 ILE CB C 13 37.994 0.00 . . . . . . A 581 ILE CB . 31112 1 399 . 1 . 1 32 32 ILE CG1 C 13 28.101 0.02 . . . . . . A 581 ILE CG1 . 31112 1 400 . 1 . 1 32 32 ILE CG2 C 13 17.655 0.00 . . . . . . A 581 ILE CG2 . 31112 1 401 . 1 . 1 32 32 ILE CD1 C 13 12.668 0.00 . . . . . . A 581 ILE CD1 . 31112 1 402 . 1 . 1 32 32 ILE N N 15 121.034 0.00 . . . . . . A 581 ILE N . 31112 1 403 . 1 . 1 33 33 GLU H H 1 7.985 0.00 . . . . . . A 582 GLU H . 31112 1 404 . 1 . 1 33 33 GLU HA H 1 4.049 0.00 . . . . . . A 582 GLU HA . 31112 1 405 . 1 . 1 33 33 GLU HB2 H 1 2.119 0.01 . . . . . . A 582 GLU HB2 . 31112 1 406 . 1 . 1 33 33 GLU HB3 H 1 2.081 0.00 . . . . . . A 582 GLU HB3 . 31112 1 407 . 1 . 1 33 33 GLU HG2 H 1 2.456 0.00 . . . . . . A 582 GLU HG2 . 31112 1 408 . 1 . 1 33 33 GLU HG3 H 1 2.456 0.00 . . . . . . A 582 GLU HG3 . 31112 1 409 . 1 . 1 33 33 GLU CA C 13 58.139 0.00 . . . . . . A 582 GLU CA . 31112 1 410 . 1 . 1 33 33 GLU CB C 13 28.258 0.00 . . . . . . A 582 GLU CB . 31112 1 411 . 1 . 1 33 33 GLU CG C 13 33.103 0.00 . . . . . . A 582 GLU CG . 31112 1 412 . 1 . 1 33 33 GLU N N 15 118.689 0.00 . . . . . . A 582 GLU N . 31112 1 413 . 1 . 1 34 34 SER H H 1 7.954 0.00 . . . . . . A 583 SER H . 31112 1 414 . 1 . 1 34 34 SER HA H 1 4.262 0.00 . . . . . . A 583 SER HA . 31112 1 415 . 1 . 1 34 34 SER HB2 H 1 3.936 0.00 . . . . . . A 583 SER HB2 . 31112 1 416 . 1 . 1 34 34 SER HB3 H 1 3.899 0.00 . . . . . . A 583 SER HB3 . 31112 1 417 . 1 . 1 34 34 SER CA C 13 60.384 0.00 . . . . . . A 583 SER CA . 31112 1 418 . 1 . 1 34 34 SER CB C 13 63.141 0.00 . . . . . . A 583 SER CB . 31112 1 419 . 1 . 1 34 34 SER N N 15 115.430 0.00 . . . . . . A 583 SER N . 31112 1 420 . 1 . 1 35 35 LEU H H 1 7.966 0.00 . . . . . . A 584 LEU H . 31112 1 421 . 1 . 1 35 35 LEU HA H 1 4.162 0.01 . . . . . . A 584 LEU HA . 31112 1 422 . 1 . 1 35 35 LEU HB2 H 1 1.766 0.00 . . . . . . A 584 LEU HB2 . 31112 1 423 . 1 . 1 35 35 LEU HB3 H 1 1.533 0.01 . . . . . . A 584 LEU HB3 . 31112 1 424 . 1 . 1 35 35 LEU HG H 1 1.729 0.00 . . . . . . A 584 LEU HG . 31112 1 425 . 1 . 1 35 35 LEU HD11 H 1 0.868 0.00 . . . . . . A 584 LEU HD11 . 31112 1 426 . 1 . 1 35 35 LEU HD12 H 1 0.868 0.00 . . . . . . A 584 LEU HD12 . 31112 1 427 . 1 . 1 35 35 LEU HD13 H 1 0.868 0.00 . . . . . . A 584 LEU HD13 . 31112 1 428 . 1 . 1 35 35 LEU HD21 H 1 0.834 0.00 . . . . . . A 584 LEU HD21 . 31112 1 429 . 1 . 1 35 35 LEU HD22 H 1 0.834 0.00 . . . . . . A 584 LEU HD22 . 31112 1 430 . 1 . 1 35 35 LEU HD23 H 1 0.834 0.00 . . . . . . A 584 LEU HD23 . 31112 1 431 . 1 . 1 35 35 LEU CA C 13 56.829 0.00 . . . . . . A 584 LEU CA . 31112 1 432 . 1 . 1 35 35 LEU CB C 13 41.912 0.00 . . . . . . A 584 LEU CB . 31112 1 433 . 1 . 1 35 35 LEU CG C 13 26.933 0.00 . . . . . . A 584 LEU CG . 31112 1 434 . 1 . 1 35 35 LEU CD1 C 13 25.358 0.00 . . . . . . A 584 LEU CD1 . 31112 1 435 . 1 . 1 35 35 LEU CD2 C 13 23.450 0.00 . . . . . . A 584 LEU CD2 . 31112 1 436 . 1 . 1 35 35 LEU N N 15 119.944 0.00 . . . . . . A 584 LEU N . 31112 1 437 . 1 . 1 36 36 LEU H H 1 7.851 0.02 . . . . . . A 585 LEU H . 31112 1 438 . 1 . 1 36 36 LEU HA H 1 4.165 0.00 . . . . . . A 585 LEU HA . 31112 1 439 . 1 . 1 36 36 LEU HB2 H 1 1.713 0.00 . . . . . . A 585 LEU HB2 . 31112 1 440 . 1 . 1 36 36 LEU HB3 H 1 1.524 0.01 . . . . . . A 585 LEU HB3 . 31112 1 441 . 1 . 1 36 36 LEU HG H 1 1.531 0.00 . . . . . . A 585 LEU HG . 31112 1 442 . 1 . 1 36 36 LEU HD11 H 1 0.838 0.00 . . . . . . A 585 LEU HD11 . 31112 1 443 . 1 . 1 36 36 LEU HD12 H 1 0.838 0.00 . . . . . . A 585 LEU HD12 . 31112 1 444 . 1 . 1 36 36 LEU HD13 H 1 0.838 0.00 . . . . . . A 585 LEU HD13 . 31112 1 445 . 1 . 1 36 36 LEU HD21 H 1 0.795 0.00 . . . . . . A 585 LEU HD21 . 31112 1 446 . 1 . 1 36 36 LEU HD22 H 1 0.795 0.00 . . . . . . A 585 LEU HD22 . 31112 1 447 . 1 . 1 36 36 LEU HD23 H 1 0.795 0.00 . . . . . . A 585 LEU HD23 . 31112 1 448 . 1 . 1 36 36 LEU CA C 13 56.743 0.00 . . . . . . A 585 LEU CA . 31112 1 449 . 1 . 1 36 36 LEU CB C 13 42.088 0.00 . . . . . . A 585 LEU CB . 31112 1 450 . 1 . 1 36 36 LEU CG C 13 26.831 0.00 . . . . . . A 585 LEU CG . 31112 1 451 . 1 . 1 36 36 LEU CD1 C 13 25.201 0.00 . . . . . . A 585 LEU CD1 . 31112 1 452 . 1 . 1 36 36 LEU CD2 C 13 23.400 0.00 . . . . . . A 585 LEU CD2 . 31112 1 453 . 1 . 1 36 36 LEU N N 15 123.082 0.00 . . . . . . A 585 LEU N . 31112 1 454 . 1 . 1 37 37 LYS H H 1 8.049 0.00 . . . . . . A 586 LYS H . 31112 1 455 . 1 . 1 37 37 LYS HA H 1 4.176 0.01 . . . . . . A 586 LYS HA . 31112 1 456 . 1 . 1 37 37 LYS HB2 H 1 1.859 0.00 . . . . . . A 586 LYS HB2 . 31112 1 457 . 1 . 1 37 37 LYS HB3 H 1 1.859 0.00 . . . . . . A 586 LYS HB3 . 31112 1 458 . 1 . 1 37 37 LYS HG2 H 1 1.520 0.00 . . . . . . A 586 LYS HG2 . 31112 1 459 . 1 . 1 37 37 LYS HG3 H 1 1.414 0.01 . . . . . . A 586 LYS HG3 . 31112 1 460 . 1 . 1 37 37 LYS HD2 H 1 1.687 0.00 . . . . . . A 586 LYS HD2 . 31112 1 461 . 1 . 1 37 37 LYS HD3 H 1 1.687 0.00 . . . . . . A 586 LYS HD3 . 31112 1 462 . 1 . 1 37 37 LYS HE2 H 1 3.007 0.01 . . . . . . A 586 LYS HE2 . 31112 1 463 . 1 . 1 37 37 LYS HE3 H 1 3.007 0.01 . . . . . . A 586 LYS HE3 . 31112 1 464 . 1 . 1 37 37 LYS CA C 13 57.967 0.00 . . . . . . A 586 LYS CA . 31112 1 465 . 1 . 1 37 37 LYS CB C 13 32.754 0.00 . . . . . . A 586 LYS CB . 31112 1 466 . 1 . 1 37 37 LYS CG C 13 25.154 0.01 . . . . . . A 586 LYS CG . 31112 1 467 . 1 . 1 37 37 LYS CD C 13 29.215 0.00 . . . . . . A 586 LYS CD . 31112 1 468 . 1 . 1 37 37 LYS CE C 13 42.250 0.00 . . . . . . A 586 LYS CE . 31112 1 469 . 1 . 1 37 37 LYS N N 15 120.066 0.00 . . . . . . A 586 LYS N . 31112 1 470 . 1 . 1 38 38 GLU H H 1 7.981 0.00 . . . . . . A 587 GLU H . 31112 1 471 . 1 . 1 38 38 GLU HA H 1 4.245 0.01 . . . . . . A 587 GLU HA . 31112 1 472 . 1 . 1 38 38 GLU HB2 H 1 2.089 0.00 . . . . . . A 587 GLU HB2 . 31112 1 473 . 1 . 1 38 38 GLU HB3 H 1 2.042 0.00 . . . . . . A 587 GLU HB3 . 31112 1 474 . 1 . 1 38 38 GLU HG2 H 1 2.491 0.00 . . . . . . A 587 GLU HG2 . 31112 1 475 . 1 . 1 38 38 GLU HG3 H 1 2.431 0.01 . . . . . . A 587 GLU HG3 . 31112 1 476 . 1 . 1 38 38 GLU CA C 13 57.230 0.00 . . . . . . A 587 GLU CA . 31112 1 477 . 1 . 1 38 38 GLU CB C 13 28.682 0.00 . . . . . . A 587 GLU CB . 31112 1 478 . 1 . 1 38 38 GLU CG C 13 33.066 0.00 . . . . . . A 587 GLU CG . 31112 1 479 . 1 . 1 38 38 GLU N N 15 118.769 0.00 . . . . . . A 587 GLU N . 31112 1 480 . 1 . 1 39 39 HIS H H 1 8.123 0.00 . . . . . . A 588 HIS H . 31112 1 481 . 1 . 1 39 39 HIS HA H 1 4.634 0.00 . . . . . . A 588 HIS HA . 31112 1 482 . 1 . 1 39 39 HIS HB2 H 1 3.369 0.00 . . . . . . A 588 HIS HB2 . 31112 1 483 . 1 . 1 39 39 HIS HB3 H 1 3.185 0.01 . . . . . . A 588 HIS HB3 . 31112 1 484 . 1 . 1 39 39 HIS HD2 H 1 7.342 0.00 . . . . . . A 588 HIS HD2 . 31112 1 485 . 1 . 1 39 39 HIS HE1 H 1 8.643 0.00 . . . . . . A 588 HIS HE1 . 31112 1 486 . 1 . 1 39 39 HIS CA C 13 55.586 0.00 . . . . . . A 588 HIS CA . 31112 1 487 . 1 . 1 39 39 HIS CB C 13 28.465 0.00 . . . . . . A 588 HIS CB . 31112 1 488 . 1 . 1 39 39 HIS CD2 C 13 120.104 0.00 . . . . . . A 588 HIS CD2 . 31112 1 489 . 1 . 1 39 39 HIS CE1 C 13 136.438 0.00 . . . . . . A 588 HIS CE1 . 31112 1 490 . 1 . 1 39 39 HIS N N 15 117.126 0.00 . . . . . . A 588 HIS N . 31112 1 491 . 1 . 1 40 40 LYS H H 1 8.175 0.00 . . . . . . A 589 LYS H . 31112 1 492 . 1 . 1 40 40 LYS HA H 1 4.297 0.00 . . . . . . A 589 LYS HA . 31112 1 493 . 1 . 1 40 40 LYS HB2 H 1 1.870 0.00 . . . . . . A 589 LYS HB2 . 31112 1 494 . 1 . 1 40 40 LYS HB3 H 1 1.787 0.00 . . . . . . A 589 LYS HB3 . 31112 1 495 . 1 . 1 40 40 LYS HG2 H 1 1.679 0.00 . . . . . . A 589 LYS HG2 . 31112 1 496 . 1 . 1 40 40 LYS HG3 H 1 1.399 0.01 . . . . . . A 589 LYS HG3 . 31112 1 497 . 1 . 1 40 40 LYS HD2 H 1 1.691 0.01 . . . . . . A 589 LYS HD2 . 31112 1 498 . 1 . 1 40 40 LYS HD3 H 1 1.424 0.00 . . . . . . A 589 LYS HD3 . 31112 1 499 . 1 . 1 40 40 LYS HE2 H 1 2.997 0.00 . . . . . . A 589 LYS HE2 . 31112 1 500 . 1 . 1 40 40 LYS HE3 H 1 2.997 0.00 . . . . . . A 589 LYS HE3 . 31112 1 501 . 1 . 1 40 40 LYS HZ1 H 1 7.533 0.00 . . . . . . A 589 LYS HZ1 . 31112 1 502 . 1 . 1 40 40 LYS HZ2 H 1 7.533 0.00 . . . . . . A 589 LYS HZ2 . 31112 1 503 . 1 . 1 40 40 LYS HZ3 H 1 7.533 0.00 . . . . . . A 589 LYS HZ3 . 31112 1 504 . 1 . 1 40 40 LYS CA C 13 56.557 0.00 . . . . . . A 589 LYS CA . 31112 1 505 . 1 . 1 40 40 LYS CB C 13 32.823 0.00 . . . . . . A 589 LYS CB . 31112 1 506 . 1 . 1 40 40 LYS CG C 13 25.027 0.00 . . . . . . A 589 LYS CG . 31112 1 507 . 1 . 1 40 40 LYS CD C 13 29.201 0.00 . . . . . . A 589 LYS CD . 31112 1 508 . 1 . 1 40 40 LYS CE C 13 42.365 0.00 . . . . . . A 589 LYS CE . 31112 1 509 . 1 . 1 40 40 LYS N N 15 120.239 0.00 . . . . . . A 589 LYS N . 31112 1 510 . 1 . 1 41 41 LEU H H 1 8.155 0.00 . . . . . . A 590 LEU H . 31112 1 511 . 1 . 1 41 41 LEU HA H 1 4.388 0.00 . . . . . . A 590 LEU HA . 31112 1 512 . 1 . 1 41 41 LEU HB2 H 1 1.611 0.00 . . . . . . A 590 LEU HB2 . 31112 1 513 . 1 . 1 41 41 LEU HB3 H 1 1.611 0.00 . . . . . . A 590 LEU HB3 . 31112 1 514 . 1 . 1 41 41 LEU HG H 1 1.595 0.00 . . . . . . A 590 LEU HG . 31112 1 515 . 1 . 1 41 41 LEU HD11 H 1 0.912 0.00 . . . . . . A 590 LEU HD11 . 31112 1 516 . 1 . 1 41 41 LEU HD12 H 1 0.912 0.00 . . . . . . A 590 LEU HD12 . 31112 1 517 . 1 . 1 41 41 LEU HD13 H 1 0.912 0.00 . . . . . . A 590 LEU HD13 . 31112 1 518 . 1 . 1 41 41 LEU HD21 H 1 0.866 0.00 . . . . . . A 590 LEU HD21 . 31112 1 519 . 1 . 1 41 41 LEU HD22 H 1 0.866 0.00 . . . . . . A 590 LEU HD22 . 31112 1 520 . 1 . 1 41 41 LEU HD23 H 1 0.866 0.00 . . . . . . A 590 LEU HD23 . 31112 1 521 . 1 . 1 41 41 LEU CA C 13 55.136 0.00 . . . . . . A 590 LEU CA . 31112 1 522 . 1 . 1 41 41 LEU CB C 13 42.737 0.00 . . . . . . A 590 LEU CB . 31112 1 523 . 1 . 1 41 41 LEU CG C 13 27.227 0.00 . . . . . . A 590 LEU CG . 31112 1 524 . 1 . 1 41 41 LEU CD1 C 13 25.051 0.00 . . . . . . A 590 LEU CD1 . 31112 1 525 . 1 . 1 41 41 LEU CD2 C 13 23.782 0.00 . . . . . . A 590 LEU CD2 . 31112 1 526 . 1 . 1 41 41 LEU N N 15 122.149 0.00 . . . . . . A 590 LEU N . 31112 1 527 . 1 . 1 42 42 LEU H H 1 7.995 0.00 . . . . . . A 591 LEU H . 31112 1 528 . 1 . 1 42 42 LEU HA H 1 4.326 0.00 . . . . . . A 591 LEU HA . 31112 1 529 . 1 . 1 42 42 LEU HB2 H 1 1.620 0.01 . . . . . . A 591 LEU HB2 . 31112 1 530 . 1 . 1 42 42 LEU HB3 H 1 1.620 0.01 . . . . . . A 591 LEU HB3 . 31112 1 531 . 1 . 1 42 42 LEU HG H 1 1.639 0.00 . . . . . . A 591 LEU HG . 31112 1 532 . 1 . 1 42 42 LEU HD11 H 1 0.909 0.00 . . . . . . A 591 LEU HD11 . 31112 1 533 . 1 . 1 42 42 LEU HD12 H 1 0.909 0.00 . . . . . . A 591 LEU HD12 . 31112 1 534 . 1 . 1 42 42 LEU HD13 H 1 0.909 0.00 . . . . . . A 591 LEU HD13 . 31112 1 535 . 1 . 1 42 42 LEU HD21 H 1 0.867 0.00 . . . . . . A 591 LEU HD21 . 31112 1 536 . 1 . 1 42 42 LEU HD22 H 1 0.867 0.00 . . . . . . A 591 LEU HD22 . 31112 1 537 . 1 . 1 42 42 LEU HD23 H 1 0.867 0.00 . . . . . . A 591 LEU HD23 . 31112 1 538 . 1 . 1 42 42 LEU CA C 13 54.735 0.00 . . . . . . A 591 LEU CA . 31112 1 539 . 1 . 1 42 42 LEU CB C 13 42.789 0.00 . . . . . . A 591 LEU CB . 31112 1 540 . 1 . 1 42 42 LEU CG C 13 27.120 0.00 . . . . . . A 591 LEU CG . 31112 1 541 . 1 . 1 42 42 LEU CD1 C 13 25.321 0.00 . . . . . . A 591 LEU CD1 . 31112 1 542 . 1 . 1 42 42 LEU CD2 C 13 23.627 0.00 . . . . . . A 591 LEU CD2 . 31112 1 543 . 1 . 1 42 42 LEU N N 15 123.963 0.00 . . . . . . A 591 LEU N . 31112 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 31112 _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 'Mixing time is 150msec' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #Number of peaks 787 1 4.634 8.173 4 U 3.579351E+07 0.00E+00 e 0 0 0 2 4.388 7.996 1 U 2.091934E+07 0.00E+00 e 0 426 437 3 4.665 8.325 4 U 1.933291E+07 0.00E+00 e 0 0 0 4 4.301 8.471 4 U 3.738930E+07 0.00E+00 e 0 0 0 5 4.697 8.213 4 U 4.544526E+07 0.00E+00 e 0 0 0 6 4.475 8.138 4 U 1.659456E+07 0.00E+00 e 0 0 0 7 4.527 7.901 4 U 1.820591E+07 0.00E+00 e 0 0 0 8 4.527 7.952 4 U 8.982626E+06 0.00E+00 e 0 0 0 9 4.271 8.136 4 U 1.031511E+08 0.00E+00 e 0 0 0 10 4.356 8.110 4 U 4.903930E+07 0.00E+00 e 0 0 0 11 4.183 8.145 4 U 8.408170E+07 0.00E+00 e 0 0 0 12 4.248 8.244 4 U 2.350691E+07 0.00E+00 e 0 0 0 13 4.313 8.244 4 U 7.187730E+07 0.00E+00 e 0 0 0 14 4.284 8.368 4 U 5.758194E+07 0.00E+00 e 0 0 0 15 4.710 8.299 4 U 5.123365E+07 0.00E+00 e 0 0 0 16 4.378 8.288 4 U 7.923748E+07 0.00E+00 e 0 0 0 17 4.222 8.132 4 U 5.518046E+07 0.00E+00 e 0 0 0 18 4.375 8.184 4 U 4.824825E+07 0.00E+00 e 0 0 0 19 4.220 8.196 4 U 7.197502E+07 0.00E+00 e 0 0 0 20 4.173 8.067 4 U 7.501482E+07 0.00E+00 e 0 0 0 21 4.252 8.121 4 U 7.026116E+07 0.00E+00 e 0 0 0 22 1.180 8.381 1 U 7.623538E+06 0.00E+00 e 0 306 310 23 4.189 8.164 4 U 6.030334E+07 0.00E+00 e 0 0 0 24 3.888 7.972 4 U 2.918982E+07 0.00E+00 e 0 0 0 25 3.924 7.971 4 U 3.205474E+07 0.00E+00 e 0 0 0 26 4.101 7.856 4 U 1.792101E+07 0.00E+00 e 0 0 0 27 3.896 7.857 4 U 1.192580E+07 0.00E+00 e 0 0 0 28 3.935 7.857 4 U 1.456773E+07 0.00E+00 e 0 0 0 29 3.798 7.987 4 U 9.491988E+06 0.00E+00 e 0 0 0 30 4.156 7.889 4 U 2.634926E+07 0.00E+00 e 0 0 0 31 4.244 7.783 4 U 1.424153E+07 0.00E+00 e 0 0 0 32 4.050 7.952 4 U 2.211323E+07 0.00E+00 e 0 0 0 33 4.277 8.084 4 U 6.778391E+07 0.00E+00 e 0 0 0 34 4.259 8.078 4 U 9.990111E+07 0.00E+00 e 0 0 0 35 4.381 8.379 4 U 2.957243E+07 0.00E+00 e 0 0 0 36 4.256 8.380 4 U 2.765837E+07 0.00E+00 e 0 0 0 37 4.020 7.942 4 U 2.327419E+07 0.00E+00 e 0 0 0 38 3.980 7.941 4 U 2.385452E+07 0.00E+00 e 0 0 0 39 4.219 8.453 1 U 5.946587E+07 0.00E+00 e 0 289 296 40 3.373 8.170 4 U 4.182521E+06 0.00E+00 e 0 0 0 41 3.184 8.168 4 U 7.748577E+06 0.00E+00 e 0 0 0 42 4.297 8.158 4 U 6.770935E+07 0.00E+00 e 0 0 0 43 4.247 8.145 1 U 5.666425E+07 0.00E+00 e 0 99 97 44 3.041 8.380 1 U 1.855394E+07 0.00E+00 e 0 313 310 45 3.158 7.968 1 U 6.157136E+07 0.00E+00 e 0 225 223 46 3.132 7.968 1 U 4.895134E+07 0.00E+00 e 0 226 223 47 4.474 7.971 1 U 3.375701E+07 0.00E+00 e 0 224 223 48 4.526 8.380 1 U 1.613881E+07 0.00E+00 e 0 311 310 49 3.937 7.953 1 U 2.124076E+07 0.00E+00 e 0 343 341 50 3.897 7.953 1 U 1.750889E+07 0.00E+00 e 0 344 341 51 3.999 8.297 1 U 2.972613E+07 0.00E+00 e 0 127 125 52 3.919 8.298 1 U 2.927336E+07 0.00E+00 e 0 128 125 53 4.019 8.454 1 U 3.290923E+07 0.00E+00 e 0 297 296 54 3.979 8.452 1 U 3.561456E+07 0.00E+00 e 0 298 296 55 3.921 8.163 1 U 5.259119E+07 0.00E+00 e 0 218 217 56 3.886 8.165 1 U 5.699362E+07 0.00E+00 e 0 219 217 57 3.798 7.902 1 U 1.466938E+07 0.00E+00 e 0 323 322 58 3.306 8.484 1 U 4.674356E+06 0.00E+00 e 0 21 19 59 3.223 8.483 1 U 3.447612E+06 0.00E+00 e 0 22 19 60 3.372 8.125 1 U 4.860612E+06 0.00E+00 e 0 399 397 61 3.184 8.126 1 U 1.746602E+07 0.00E+00 e 0 400 397 62 4.635 8.124 1 U 2.431234E+07 0.00E+00 e 0 398 397 63 4.659 8.484 1 U 2.886488E+07 0.00E+00 e 0 20 19 64 4.377 8.297 1 U 8.095072E+07 0.00E+00 e 0 126 125 65 4.709 8.369 1 U 1.836693E+07 0.00E+00 e 0 119 118 66 2.921 8.369 1 U 2.171174E+07 0.00E+00 e 0 120 118 67 2.867 8.368 1 U 2.550511E+07 0.00E+00 e 0 121 118 68 4.050 7.986 1 U 1.434826E+07 0.00E+00 e 0 334 333 69 4.166 7.782 1 U 1.324341E+07 0.00E+00 e 0 276 275 70 4.695 8.469 1 U 5.863520E+07 0.00E+00 e 0 41 40 71 2.954 8.470 1 U 6.198042E+06 0.00E+00 e 0 42 40 72 2.822 8.469 1 U 5.062672E+06 0.00E+00 e 0 43 40 73 4.103 8.137 1 U 2.033054E+07 0.00E+00 e 0 237 236 74 3.215 8.219 1 U 2.323234E+06 0.00E+00 e 0 71 62 75 4.267 8.221 1 U 2.627323E+07 0.00E+00 e 0 63 62 76 2.735 8.346 1 U -5.252971E+06 0.00E+00 e 0 6 3 77 4.659 8.347 1 U 6.965484E+07 0.00E+00 e 0 4 3 78 2.810 8.346 1 U -2.136408E+05 0.00E+00 e 0 5 3 79 2.845 8.441 1 U 6.033343E+06 0.00E+00 e 0 16 13 80 4.672 8.442 1 U -7.379589E+07 0.00E+00 e 0 14 13 81 4.294 8.212 1 U 6.383990E+07 0.00E+00 e 0 51 50 82 4.299 8.325 1 U 2.211879E+07 0.00E+00 e 0 30 29 83 4.159 7.964 1 U 4.515902E+07 0.00E+00 e 0 352 351 84 4.374 8.139 1 U 5.549650E+07 0.00E+00 e 0 148 147 85 2.659 8.135 1 U 7.729145E+06 0.00E+00 e 0 150 147 86 2.567 8.134 1 U 1.005851E+07 0.00E+00 e 0 151 147 87 4.191 8.080 1 U 6.755258E+07 0.00E+00 e 0 213 212 88 4.277 8.126 1 U 8.537266E+07 0.00E+00 e 0 195 194 89 4.182 8.112 1 U 3.537160E+07 0.00E+00 e 0 87 86 90 4.283 8.243 1 U 3.524580E+07 0.00E+00 e 0 108 107 91 4.223 8.289 1 U 4.034334E+07 0.00E+00 e 0 136 135 92 4.172 8.196 1 U 4.379716E+07 0.00E+00 e 0 172 171 93 3.103 8.380 1 U 1.862646E+07 0.00E+00 e 0 312 310 94 2.344 8.326 1 U 4.118858E+06 0.00E+00 e 0 37 29 95 2.417 8.184 1 U 1.407330E+07 0.00E+00 e 0 161 157 96 2.363 8.184 1 U 9.250265E+06 0.00E+00 e 0 162 157 97 2.445 8.137 1 U 8.696854E+06 0.00E+00 e 0 80 75 98 4.358 8.135 1 U 5.611362E+07 0.00E+00 e 0 76 75 99 2.493 7.981 1 U 1.301208E+07 0.00E+00 e 0 392 388 100 2.436 7.983 1 U 1.071126E+07 0.00E+00 e 0 393 388 101 4.218 8.185 1 U 6.657046E+07 0.00E+00 e 0 158 157 102 4.296 8.172 1 U 9.463662E+07 0.00E+00 e 0 410 409 103 4.257 8.068 1 U 6.998607E+07 0.00E+00 e 0 185 184 104 4.313 8.144 1 U 4.491332E+07 0.00E+00 e 0 98 97 105 4.381 7.942 1 U 2.447155E+07 0.00E+00 e 0 304 303 106 4.255 7.942 1 U 3.256859E+07 0.00E+00 e 0 305 303 107 4.160 7.856 1 U 5.270925E+07 0.00E+00 e 0 250 249 108 4.243 7.888 1 U 2.271377E+07 0.00E+00 e 0 263 262 109 4.250 7.982 1 U 4.141286E+07 0.00E+00 e 0 389 388 110 4.177 8.048 1 U 5.573045E+07 0.00E+00 e 0 378 377 111 4.325 7.995 1 U 1.038129E+07 0.00E+00 e 0 438 437 112 4.389 8.159 1 U 2.614965E+07 0.00E+00 e 0 426 425 113 4.168 7.855 1 U 4.853651E+07 0.00E+00 e 0 365 364 114 4.257 8.084 1 U 9.439687E+07 0.00E+00 e 0 204 203 115 4.261 7.951 1 U 3.804007E+07 0.00E+00 e 0 342 341 116 4.261 7.855 4 U 2.572374E+07 0.00E+00 e 0 0 0 117 4.474 7.889 4 U 5.472168E+06 0.00E+00 e 0 0 0 118 4.472 7.860 4 U 3.739146E+06 0.00E+00 e 0 0 0 119 4.529 7.856 4 U 3.317533E+06 0.00E+00 e 0 0 0 120 4.160 8.049 4 U 3.976268E+07 0.00E+00 e 0 0 0 121 4.050 8.049 4 U 4.394056E+06 0.00E+00 e 0 0 0 122 4.049 7.856 4 U 4.524116E+06 0.00E+00 e 0 0 0 123 3.796 7.856 4 U 9.331681E+06 0.00E+00 e 0 0 0 124 3.796 7.954 4 U 4.842906E+06 0.00E+00 e 0 0 0 125 4.182 8.299 4 U 3.382171E+06 0.00E+00 e 0 0 0 126 4.711 8.138 4 U 4.298613E+06 0.00E+00 e 0 0 0 127 4.709 8.185 4 U 3.157601E+06 0.00E+00 e 0 0 0 128 4.183 8.370 4 U 4.223182E+06 0.00E+00 e 0 0 0 129 4.182 8.244 4 U 4.738093E+06 0.00E+00 e 0 0 0 130 4.375 8.071 4 U 1.258373E+07 0.00E+00 e 0 0 0 131 4.376 8.084 4 U 8.689448E+06 0.00E+00 e 0 0 0 132 3.999 8.138 4 U 5.799237E+06 0.00E+00 e 0 0 0 133 3.920 8.137 4 U 1.319877E+07 0.00E+00 e 0 0 0 134 2.416 7.452 1 U 6.283820E+06 0.00E+00 e 0 161 159 135 2.366 7.452 1 U 6.746014E+06 0.00E+00 e 0 162 159 136 2.825 8.213 4 U 4.216792E+06 0.00E+00 e 0 0 0 137 2.958 8.215 4 U 3.195402E+06 0.00E+00 e 0 0 0 138 2.869 8.300 4 U 1.369277E+07 0.00E+00 e 0 0 0 139 2.921 8.300 4 U 1.015395E+07 0.00E+00 e 0 0 0 140 2.998 7.533 1 U 3.251415E+07 0.00E+00 e 0 415 418 141 3.184 7.341 1 U 1.329613E+07 0.00E+00 e 0 400 401 142 3.373 7.341 1 U 6.805859E+06 0.00E+00 e 0 399 401 143 3.102 7.904 4 U 6.650356E+06 0.00E+00 e 0 0 0 144 3.040 7.905 4 U 9.604518E+06 0.00E+00 e 0 0 0 145 3.043 7.096 1 U 3.449590E+07 0.00E+00 e 0 313 315 146 3.101 7.095 1 U 2.809402E+07 0.00E+00 e 0 312 315 147 3.795 7.096 1 U 4.200440E+06 0.00E+00 e 0 323 315 148 3.160 7.200 1 U 3.909536E+07 0.00E+00 e 0 225 229 149 3.131 7.201 1 U 3.086230E+07 0.00E+00 e 0 226 229 150 3.132 7.276 1 U 8.879136E+06 0.00E+00 e 0 226 230 151 3.161 7.275 1 U 1.044554E+07 0.00E+00 e 0 225 230 152 4.529 7.091 1 U 4.061365E+07 0.00E+00 e 0 311 315 153 4.528 6.807 1 U 5.978006E+06 0.00E+00 e 0 311 316 154 3.101 6.806 4 U 5.608378E+06 0.00E+00 e 0 0 0 155 3.043 6.805 4 U 5.731107E+06 0.00E+00 e 0 0 0 156 4.636 7.341 4 U 8.479347E+06 0.00E+00 e 0 0 0 157 4.102 7.783 4 U 3.305254E+06 0.00E+00 e 0 0 0 158 4.167 7.341 1 U 1.146712E+07 0.00E+00 e 0 352 401 159 4.167 7.096 1 U 3.609208E+06 0.00E+00 e 0 352 315 160 4.473 7.202 1 U 2.708938E+07 0.00E+00 e 0 224 229 161 4.259 7.203 1 U 9.242442E+06 0.00E+00 e 0 204 229 162 4.101 7.203 1 U 4.413039E+06 0.00E+00 e 0 237 229 163 4.475 7.276 4 U 6.741204E+06 0.00E+00 e 0 0 0 164 4.257 7.278 4 U 4.763059E+06 0.00E+00 e 0 0 0 165 4.257 7.092 4 U 5.643770E+06 0.00E+00 e 0 0 0 166 6.908 7.579 1 U 5.234814E+08 0.00E+00 e 0 8 7 167 6.843 7.488 1 U 3.579852E+08 0.00E+00 e 0 34 33 168 6.831 7.454 1 U 4.482232E+08 0.00E+00 e 0 160 159 169 6.802 7.092 1 U 4.306478E+08 0.00E+00 e 0 316 315 170 7.094 6.806 1 U 4.302082E+08 0.00E+00 e 0 315 316 171 7.487 6.843 4 U 3.515343E+08 0.00E+00 e 0 0 0 172 7.454 6.831 4 U 4.455183E+08 0.00E+00 e 0 0 0 173 7.579 6.908 4 U 5.038179E+08 0.00E+00 e 0 0 0 174 7.234 7.274 1 U 4.579133E+08 0.00E+00 e 0 227 230 175 7.204 7.276 1 U 5.626810E+08 0.00E+00 e 0 229 230 176 7.278 7.236 1 U 4.690317E+08 0.00E+00 e 0 230 227 177 7.280 7.204 1 U 6.457519E+08 0.00E+00 e 0 230 229 178 7.202 7.971 4 U 1.157784E+07 0.00E+00 e 0 0 0 179 8.164 7.971 1 U 7.220126E+07 0.00E+00 e 0 217 223 180 7.202 8.138 4 U 7.817692E+06 0.00E+00 e 0 0 0 181 7.857 8.138 1 U 2.941440E+07 0.00E+00 e 0 249 236 182 8.137 7.856 4 U 3.174611E+07 0.00E+00 e 0 0 0 183 7.787 7.890 1 U 2.367200E+07 0.00E+00 e 0 275 262 184 7.787 7.854 1 U 3.110005E+07 0.00E+00 e 0 275 249 185 8.077 7.782 4 U 9.042998E+06 0.00E+00 e 0 0 0 186 7.891 7.786 4 U 2.346285E+07 0.00E+00 e 0 0 0 187 7.941 8.454 1 U 2.010896E+07 0.00E+00 e 0 303 296 188 7.941 8.381 1 U 1.300038E+07 0.00E+00 e 0 303 310 189 7.904 8.381 1 U 1.299172E+07 0.00E+00 e 0 322 310 190 8.213 8.467 1 U 1.537054E+07 0.00E+00 e 0 50 40 191 8.472 8.213 4 U 1.705394E+07 0.00E+00 e 0 0 0 192 8.452 7.939 4 U 2.519494E+07 0.00E+00 e 0 0 0 193 8.380 7.939 4 U 1.717690E+07 0.00E+00 e 0 0 0 194 8.380 7.905 4 U 1.343184E+07 0.00E+00 e 0 0 0 195 8.474 8.327 1 U 1.916162E+07 0.00E+00 e 0 40 29 196 8.328 8.469 1 U 1.421798E+07 0.00E+00 e 0 29 40 197 8.080 8.454 1 U 7.094123E+06 0.00E+00 e 0 288 296 198 7.783 8.078 1 U 6.619786E+06 0.00E+00 e 0 275 288 199 4.220 8.078 1 U 3.007166E+07 0.00E+00 e 0 289 288 200 4.168 8.078 4 U 6.299084E+07 0.00E+00 e 0 0 0 201 8.137 8.292 1 U 5.427024E+07 0.00E+00 e 0 147 135 202 8.138 8.368 1 U 8.331356E+06 0.00E+00 e 0 147 118 203 4.219 8.379 4 U 4.978486E+06 0.00E+00 e 0 0 0 204 7.906 7.986 1 U 4.681554E+07 0.00E+00 e 0 322 333 205 8.291 8.135 1 U 5.768880E+07 0.00E+00 e 0 135 147 206 8.195 8.073 1 U 6.495973E+07 0.00E+00 e 0 171 184 207 8.133 7.972 4 U 7.405686E+07 0.00E+00 e 0 0 0 208 8.074 8.126 1 U 1.965224E+08 0.00E+00 e 0 184 194 209 7.998 8.162 4 U 3.770566E+07 0.00E+00 e 0 0 0 210 7.973 8.137 1 U 6.249600E+07 0.00E+00 e 0 223 236 211 7.972 8.165 1 U 6.418218E+07 0.00E+00 e 0 223 217 212 8.075 8.195 1 U 5.953581E+07 0.00E+00 e 0 184 171 213 8.247 8.369 1 U 3.113263E+07 0.00E+00 e 0 107 118 214 8.299 8.368 4 U 4.430633E+07 0.00E+00 e 0 0 0 215 8.299 8.368 1 U 4.430633E+07 0.00E+00 e 0 125 118 216 8.371 8.298 4 U 5.298738E+07 0.00E+00 e 0 0 0 217 8.371 8.298 4 U 5.298738E+07 0.00E+00 e 0 0 0 218 8.370 8.245 4 U 3.596990E+07 0.00E+00 e 0 0 0 219 8.370 8.245 4 U 3.596990E+07 0.00E+00 e 0 0 0 220 8.189 8.290 1 U 2.314012E+07 0.00E+00 e 0 157 135 221 8.132 8.084 1 U 2.303022E+08 0.00E+00 e 0 194 203 222 8.158 7.995 1 U 4.037218E+07 0.00E+00 e 0 425 437 223 8.147 8.242 1 U 4.289324E+07 0.00E+00 e 0 97 107 224 8.244 8.146 4 U 4.909824E+07 0.00E+00 e 0 0 0 225 8.170 8.124 1 U 2.059338E+08 0.00E+00 e 0 409 397 226 7.978 8.120 1 U 4.084469E+07 0.00E+00 e 0 388 397 227 8.051 7.971 4 U 9.981475E+07 0.00E+00 e 0 0 0 228 8.078 7.970 1 U 4.973764E+07 0.00E+00 e 0 212 223 229 4.178 7.982 4 U 4.942656E+07 0.00E+00 e 0 0 0 230 4.170 8.124 4 U 2.621476E+07 0.00E+00 e 0 0 0 231 4.170 8.173 4 U 2.482154E+07 0.00E+00 e 0 0 0 232 4.183 8.123 4 U 3.045167E+07 0.00E+00 e 0 0 0 233 4.179 8.172 4 U 3.359274E+07 0.00E+00 e 0 0 0 234 4.265 7.980 4 U 3.248367E+07 0.00E+00 e 0 0 0 235 4.156 7.853 4 U 4.866877E+07 0.00E+00 e 0 0 0 236 4.262 7.965 4 U 4.452406E+07 0.00E+00 e 0 342 0 237 7.857 7.965 1 U 8.671172E+07 0.00E+00 e 0 364 351 238 7.965 7.856 4 U 9.139046E+07 0.00E+00 e 0 0 0 239 7.968 8.049 1 U 9.087900E+07 0.00E+00 e 0 351 377 240 7.860 8.048 1 U 1.079009E+07 0.00E+00 e 0 364 377 241 8.051 7.855 1 U 1.322597E+07 0.00E+00 e 0 377 364 242 8.286 8.085 4 U 9.551011E+06 0.00E+00 e 0 0 0 243 4.050 7.965 4 U 2.380916E+07 0.00E+00 e 0 0 0 244 3.797 7.966 4 U 8.137446E+06 0.00E+00 e 0 0 0 245 7.966 7.784 4 U 1.002590E+07 0.00E+00 e 0 0 0 246 3.921 7.889 4 U 3.299838E+06 0.00E+00 e 0 0 0 247 3.889 7.888 4 U 3.196030E+06 0.00E+00 e 0 0 0 248 3.920 7.856 4 U 1.030196E+07 0.00E+00 e 0 0 0 249 3.887 7.857 4 U 1.027886E+07 0.00E+00 e 0 0 0 250 4.159 7.782 4 U 1.227426E+07 0.00E+00 e 0 0 0 251 8.297 8.245 1 U 5.329955E+07 0.00E+00 e 0 125 107 252 8.293 8.187 1 U 2.688469E+07 0.00E+00 e 0 135 157 253 4.673 8.484 4 U 5.013392E+07 0.00E+00 e 0 0 0 254 4.658 8.442 4 U -4.992004E+06 0.00E+00 e 0 0 0 255 4.257 4.380 1 U 1.710844E+07 0.00E+00 e 0 305 304 256 4.380 4.255 4 U 2.099953E+07 0.00E+00 e 0 0 0 257 3.998 4.380 4 U 1.346623E+07 0.00E+00 e 0 0 0 258 3.918 4.382 4 U 9.631486E+06 0.00E+00 e 0 0 0 259 3.938 4.262 4 U 2.623436E+07 0.00E+00 e 0 0 0 260 3.899 4.263 4 U 1.863073E+07 0.00E+00 e 0 0 0 261 4.251 4.305 4 U 8.660653E+07 0.00E+00 e 0 0 0 262 4.313 4.249 4 U 6.516686E+07 0.00E+00 e 0 0 0 263 3.919 3.998 4 U 2.449425E+08 0.00E+00 e 0 0 0 264 4.000 3.921 4 U 2.885238E+08 0.00E+00 e 0 0 0 265 3.935 3.899 4 U 5.879827E+08 0.00E+00 e 0 0 0 266 4.529 3.934 1 U 8.144806E+06 0.00E+00 e 0 311 343 267 4.530 3.901 1 U 7.203632E+06 0.00E+00 e 0 311 344 268 4.378 3.998 4 U 4.222934E+07 0.00E+00 e 0 0 0 269 4.377 3.918 4 U 1.923190E+07 0.00E+00 e 0 0 0 270 3.981 4.025 4 U 2.497230E+08 0.00E+00 e 0 0 0 271 4.016 3.985 4 U 3.657285E+08 0.00E+00 e 0 0 0 272 3.899 3.932 4 U 6.180550E+08 0.00E+00 e 0 0 0 273 4.263 3.935 4 U 5.462590E+07 0.00E+00 e 0 0 0 274 4.261 3.900 4 U 4.967918E+07 0.00E+00 e 0 0 0 275 3.164 4.260 1 U 5.313234E+06 0.00E+00 e 0 225 204 276 3.134 4.261 1 U 3.853469E+06 0.00E+00 e 0 226 204 277 4.635 3.374 4 U 1.123237E+07 0.00E+00 e 0 0 0 278 4.633 3.172 4 U 7.506758E+06 0.00E+00 e 0 0 0 279 3.182 3.370 4 U 1.574864E+08 0.00E+00 e 0 0 0 280 3.159 8.137 4 U 2.369221E+07 0.00E+00 e 0 0 0 281 3.132 8.136 4 U 1.246702E+07 0.00E+00 e 0 0 0 282 3.372 3.173 4 U 7.878213E+07 0.00E+00 e 0 0 0 283 4.162 3.174 1 U 2.643858E+06 0.00E+00 e 0 365 400 284 4.164 3.367 1 U 2.842354E+06 0.00E+00 e 0 365 399 285 3.220 3.312 4 U 4.279662E+08 0.00E+00 e 0 0 0 286 3.308 3.222 4 U 5.546646E+08 0.00E+00 e 0 0 0 287 4.473 3.155 4 U 3.922758E+07 0.00E+00 e 0 0 0 288 4.472 3.134 4 U 3.381366E+07 0.00E+00 e 0 0 0 289 4.261 3.156 1 U 2.012740E+07 0.00E+00 e 0 204 225 290 4.260 3.133 1 U 1.648055E+07 0.00E+00 e 0 204 226 291 4.528 3.098 4 U 3.080413E+07 0.00E+00 e 0 0 0 292 4.530 3.043 4 U 4.017557E+07 0.00E+00 e 0 0 0 293 4.183 2.924 1 U 3.786257E+06 0.00E+00 e 0 87 120 294 4.182 2.868 1 U 3.822640E+06 0.00E+00 e 0 87 121 295 4.659 2.734 4 U 3.130310E+07 0.00E+00 e 0 0 0 296 4.660 2.806 4 U 1.716207E+07 0.00E+00 e 0 0 0 297 4.712 2.854 4 U -9.539258E+06 0.00E+00 e 0 0 0 298 4.712 2.921 4 U 3.364722E+07 0.00E+00 e 0 0 0 299 4.373 2.659 1 U 6.279920E+06 0.00E+00 e 0 148 150 300 4.376 2.570 1 U 4.128448E+06 0.00E+00 e 0 148 151 301 4.049 2.456 1 U 2.407640E+07 0.00E+00 e 0 334 338 302 4.374 2.080 1 U 4.496479E+07 0.00E+00 e 0 148 153 303 4.713 2.081 1 U 5.522974E+06 0.00E+00 e 0 119 153 304 4.248 2.487 1 U 5.780367E+06 0.00E+00 e 0 389 392 305 4.248 2.427 1 U 9.579477E+06 0.00E+00 e 0 389 393 306 4.050 2.115 1 U 1.774946E+07 0.00E+00 e 0 334 335 307 4.048 2.078 1 U 1.609093E+07 0.00E+00 e 0 334 336 308 4.300 2.345 4 U 1.292415E+07 0.00E+00 e 0 0 0 309 4.300 2.071 4 U -1.572448E+07 0.00E+00 e 0 0 0 310 4.302 1.991 4 U 3.038025E+07 0.00E+00 e 0 0 0 311 4.354 2.454 1 U -1.697566E+06 0.00E+00 e 0 76 80 312 2.086 8.136 1 U 7.513894E+07 0.00E+00 e 0 153 147 313 2.099 8.136 1 U 5.404324E+07 0.00E+00 e 0 77 75 314 2.008 8.135 1 U 2.134185E+07 0.00E+00 e 0 78 75 315 2.093 8.185 1 U 8.388383E+07 0.00E+00 e 0 165 157 316 2.090 8.300 4 U 1.363053E+07 0.00E+00 e 0 0 0 317 2.090 7.983 1 U 3.519382E+07 0.00E+00 e 0 390 388 318 2.043 7.982 1 U 3.237482E+07 0.00E+00 e 0 391 388 319 2.069 8.327 1 U 6.328518E+06 0.00E+00 e 0 31 29 320 1.994 8.326 1 U 1.011448E+07 0.00E+00 e 0 32 29 321 2.070 8.468 4 U 4.137380E+06 0.00E+00 e 0 0 0 322 1.997 8.467 4 U 3.353312E+06 0.00E+00 e 0 0 0 323 4.218 2.373 4 U 1.142992E+07 0.00E+00 e 0 0 0 324 4.218 2.413 4 U 1.287770E+07 0.00E+00 e 0 0 0 325 4.217 2.097 1 U 4.208266E+07 0.00E+00 e 0 158 165 326 4.361 2.102 1 U 2.963683E+07 0.00E+00 e 0 76 77 327 4.380 2.113 1 U 2.032888E+07 0.00E+00 e 0 304 335 328 4.379 2.081 1 U 4.398837E+07 0.00E+00 e 0 304 336 329 4.246 2.089 1 U 2.443266E+07 0.00E+00 e 0 389 390 330 4.246 2.044 1 U 1.787099E+07 0.00E+00 e 0 389 391 331 3.794 1.810 1 U 7.488898E+06 0.00E+00 e 0 323 324 332 4.473 1.812 1 U 7.073416E+06 0.00E+00 e 0 224 324 333 4.168 1.522 4 U 6.296954E+07 0.00E+00 e 0 0 0 334 3.798 1.520 1 U 9.536176E+06 0.00E+00 e 0 323 367 335 3.798 1.707 1 U 1.194400E+07 0.00E+00 e 0 323 366 336 4.170 1.706 4 U 4.968152E+07 0.00E+00 e 0 0 0 337 4.390 1.612 1 U 4.914306E+07 0.00E+00 e 0 426 431 338 4.383 1.181 1 U 5.149520E+07 0.00E+00 e 0 304 306 339 4.257 1.181 1 U 8.169898E+07 0.00E+00 e 0 305 306 340 1.823 7.782 1 U 1.541308E+07 0.00E+00 e 0 277 275 341 0.767 7.781 1 U 9.604248E+06 0.00E+00 e 0 281 275 342 1.220 8.146 1 U 2.435246E+07 0.00E+00 e 0 100 97 343 1.180 7.940 1 U 3.957073E+07 0.00E+00 e 0 306 303 344 1.808 7.904 1 U 4.309314E+07 0.00E+00 e 0 324 322 345 1.451 8.081 1 U 1.468326E+08 0.00E+00 e 0 214 212 346 1.455 8.130 1 U 1.109311E+08 0.00E+00 e 0 196 194 347 1.912 8.115 1 U 2.959737E+07 0.00E+00 e 0 88 86 348 1.853 8.216 1 U 2.812465E+07 0.00E+00 e 0 64 62 349 1.817 8.217 1 U 2.390699E+07 0.00E+00 e 0 65 62 350 0.914 8.113 1 U 1.795093E+07 0.00E+00 e 0 92 86 351 0.860 8.114 1 U 1.006513E+07 0.00E+00 e 0 89 86 352 1.740 8.071 1 U 4.743423E+07 0.00E+00 e 0 186 184 353 1.594 8.071 1 U 2.128837E+07 0.00E+00 e 0 187 184 354 1.623 7.992 1 U 2.463003E+07 0.00E+00 e 0 443 437 355 1.860 8.050 1 U 4.540821E+07 0.00E+00 e 0 384 377 356 1.723 8.140 1 U 4.106587E+07 0.00E+00 e 0 238 236 357 1.503 8.139 1 U 2.203053E+07 0.00E+00 e 0 239 236 358 1.766 7.965 1 U 5.094322E+07 0.00E+00 e 0 353 351 359 1.536 7.964 1 U 2.613236E+07 0.00E+00 e 0 354 351 360 1.696 8.086 1 U 1.493983E+08 0.00E+00 e 0 209 203 361 1.876 8.291 1 U 4.878630E+07 0.00E+00 e 0 141 135 362 1.678 8.216 1 U 3.280173E+07 0.00E+00 e 0 67 62 363 1.618 8.215 1 U 3.771091E+07 0.00E+00 e 0 68 62 364 1.855 8.245 1 U 2.063025E+07 0.00E+00 e 0 109 107 365 1.809 8.244 1 U 2.424958E+07 0.00E+00 e 0 110 107 366 1.856 8.370 4 U 1.152882E+07 0.00E+00 e 0 0 0 367 1.810 8.371 4 U 8.322375E+06 0.00E+00 e 0 0 0 368 1.415 8.370 4 U 1.993347E+06 0.00E+00 e 0 0 0 369 1.859 8.197 1 U 5.904488E+07 0.00E+00 e 0 173 171 370 1.789 8.175 1 U 1.752516E+07 0.00E+00 e 0 412 409 371 1.872 8.175 1 U 2.061292E+07 0.00E+00 e 0 411 409 372 1.855 8.077 1 U 3.536962E+07 0.00E+00 e 0 292 288 373 1.838 7.856 1 U 3.687403E+07 0.00E+00 e 0 255 249 374 1.812 7.888 1 U 3.842296E+07 0.00E+00 e 0 269 262 375 1.715 7.854 1 U 3.852804E+07 0.00E+00 e 0 366 364 376 1.523 7.853 1 U 4.407176E+07 0.00E+00 e 0 367 364 377 3.885 8.080 4 U 4.282254E+06 0.00E+00 e 0 0 0 378 3.921 8.080 4 U 4.398130E+06 0.00E+00 e 0 0 0 379 3.935 8.048 1 U 2.973769E+06 0.00E+00 e 0 343 377 380 3.901 8.048 1 U 3.332414E+06 0.00E+00 e 0 344 377 381 1.611 8.152 1 U 5.948555E+07 0.00E+00 e 0 431 425 382 1.621 8.212 1 U 3.814170E+07 0.00E+00 e 0 53 50 383 1.678 8.212 1 U 3.378304E+07 0.00E+00 e 0 52 50 384 1.329 7.782 1 U 5.799353E+06 0.00E+00 e 0 279 275 385 1.104 7.782 1 U 9.037255E+06 0.00E+00 e 0 280 275 386 1.410 7.903 1 U 1.332913E+07 0.00E+00 e 0 326 322 387 1.138 7.903 1 U 9.097912E+06 0.00E+00 e 0 327 322 388 1.502 8.115 1 U 1.753698E+07 0.00E+00 e 0 90 86 389 1.210 8.116 1 U 1.084736E+07 0.00E+00 e 0 91 86 390 1.452 8.165 4 U 4.831883E+07 0.00E+00 e 0 0 0 391 0.831 7.903 1 U 1.500404E+07 0.00E+00 e 0 328 322 392 0.811 7.903 1 U 8.076552E+06 0.00E+00 e 0 325 322 393 0.734 7.781 1 U 3.011659E+06 0.00E+00 e 0 278 275 394 1.427 7.854 1 U 6.324013E+06 0.00E+00 e 0 253 249 395 1.497 7.854 1 U 3.039762E+07 0.00E+00 e 0 252 249 396 1.731 7.964 1 U 5.968205E+07 0.00E+00 e 0 357 351 397 1.374 7.888 1 U 4.619310E+06 0.00E+00 e 0 267 262 398 1.455 7.888 1 U 8.129612E+06 0.00E+00 e 0 266 262 399 1.666 7.888 1 U 3.598738E+06 0.00E+00 e 0 264 262 400 1.687 7.855 1 U 2.893342E+07 0.00E+00 e 0 256 249 401 1.532 7.854 1 U 3.505726E+07 0.00E+00 e 0 370 364 402 1.641 7.991 1 U 1.045491E+07 0.00E+00 e 0 441 437 403 1.690 8.049 1 U 2.007393E+07 0.00E+00 e 0 379 377 404 1.523 8.049 1 U 2.166617E+07 0.00E+00 e 0 381 377 405 1.420 8.051 1 U 8.649744E+06 0.00E+00 e 0 382 377 406 1.691 8.077 4 U 1.422033E+08 0.00E+00 e 0 0 0 407 1.705 8.290 1 U 3.474214E+06 0.00E+00 e 0 137 135 408 1.595 8.152 1 U 3.650597E+07 0.00E+00 e 0 429 425 409 1.512 8.290 1 U 8.209834E+06 0.00E+00 e 0 138 135 410 3.886 1.845 1 U 6.856704E+06 0.00E+00 e 0 219 255 411 3.886 1.450 1 U 6.529720E+06 0.00E+00 e 0 219 214 412 3.922 1.845 1 U 4.354745E+06 0.00E+00 e 0 218 255 413 3.924 1.452 4 U 6.156728E+06 0.00E+00 e 0 0 0 414 4.103 1.324 1 U 5.291611E+06 0.00E+00 e 0 237 279 415 4.102 1.106 1 U 8.800151E+06 0.00E+00 e 0 237 280 416 4.101 1.824 1 U 5.737392E+06 0.00E+00 e 0 237 277 417 3.795 1.408 1 U 4.484476E+06 0.00E+00 e 0 323 326 418 3.795 1.146 1 U 6.036042E+06 0.00E+00 e 0 323 327 419 4.100 0.728 1 U 9.612635E+06 0.00E+00 e 0 237 278 420 4.100 0.765 1 U 5.876082E+06 0.00E+00 e 0 237 281 421 4.375 1.739 1 U 9.053458E+06 0.00E+00 e 0 148 186 422 4.376 8.197 4 U 4.116426E+07 0.00E+00 e 0 0 0 423 4.049 1.532 1 U 6.527024E+06 0.00E+00 e 0 334 367 424 4.374 1.699 1 U 9.963722E+06 0.00E+00 e 0 148 190 425 1.429 8.289 1 U 5.732684E+06 0.00E+00 e 0 142 135 426 1.690 8.243 1 U 4.232834E+06 0.00E+00 e 0 115 107 427 1.470 8.243 1 U 5.084358E+06 0.00E+00 e 0 112 107 428 1.416 8.244 1 U 4.832078E+06 0.00E+00 e 0 113 107 429 4.358 1.856 1 U 5.752216E+06 0.00E+00 e 0 76 109 430 4.359 1.810 1 U 3.083664E+06 0.00E+00 e 0 76 110 431 4.376 1.873 4 U 7.288524E+06 0.00E+00 e 0 0 0 432 2.088 8.371 4 U 3.314413E+06 0.00E+00 e 0 0 0 433 1.876 8.137 1 U 3.404742E+07 0.00E+00 e 0 141 147 434 1.706 8.135 4 U 5.488048E+07 0.00E+00 e 0 0 0 435 1.861 7.981 4 U 2.211833E+07 0.00E+00 e 0 0 0 436 1.521 7.981 4 U 1.547708E+07 0.00E+00 e 0 0 0 437 1.420 7.980 4 U 5.730180E+06 0.00E+00 e 0 0 0 438 1.525 8.197 4 U 1.503122E+07 0.00E+00 e 0 0 0 439 1.424 8.196 4 U 1.161640E+07 0.00E+00 e 0 0 0 440 1.686 8.196 4 U 1.504069E+07 0.00E+00 e 0 0 0 441 1.695 8.175 1 U 1.399599E+07 0.00E+00 e 0 413 409 442 1.219 8.245 4 U 1.003950E+07 0.00E+00 e 0 0 0 443 1.218 8.291 4 U 2.754886E+06 0.00E+00 e 0 0 0 444 1.853 8.453 4 U 9.122181E+06 0.00E+00 e 0 0 0 445 1.502 8.453 4 U 2.798086E+06 0.00E+00 e 0 0 0 446 1.424 8.453 4 U 2.974498E+06 0.00E+00 e 0 0 0 447 2.125 7.952 1 U 1.421918E+07 0.00E+00 e 0 335 341 448 2.085 7.953 1 U 1.449652E+07 0.00E+00 e 0 336 341 449 2.091 8.069 4 U 9.075118E+06 0.00E+00 e 0 0 0 450 1.450 7.972 4 U 1.160988E+07 0.00E+00 e 0 0 0 451 1.425 8.176 1 U 1.520948E+07 0.00E+00 e 0 414 409 452 1.605 8.210 4 U 2.515626E+07 0.00E+00 e 0 0 0 453 0.768 7.901 4 U 3.139798E+06 0.00E+00 e 0 0 0 454 0.768 8.080 4 U 3.199491E+06 0.00E+00 e 0 0 0 455 0.916 8.214 1 U 7.579136E+06 0.00E+00 e 0 54 50 456 0.859 8.214 1 U 6.667149E+06 0.00E+00 e 0 55 50 457 0.915 8.244 4 U 4.035980E+06 0.00E+00 e 0 0 0 458 0.927 8.071 4 U 1.660315E+07 0.00E+00 e 0 0 0 459 0.874 8.071 4 U 1.771168E+07 0.00E+00 e 0 0 0 460 0.927 8.081 4 U 2.111760E+07 0.00E+00 e 0 0 0 461 0.876 8.081 4 U 2.347876E+07 0.00E+00 e 0 0 0 462 0.861 8.138 4 U 1.865075E+07 0.00E+00 e 0 0 0 463 0.912 8.139 4 U 2.146182E+07 0.00E+00 e 0 0 0 464 0.834 7.966 4 U 2.822362E+07 0.00E+00 e 0 356 0 465 0.866 7.967 1 U 2.109891E+07 0.00E+00 e 0 355 351 466 0.795 7.966 4 U 7.404645E+06 0.00E+00 e 0 0 0 467 0.837 7.966 4 U 2.822330E+07 0.00E+00 e 0 0 0 468 0.913 7.995 1 U 5.772332E+06 0.00E+00 e 0 439 437 469 0.872 7.994 1 U 7.662707E+06 0.00E+00 e 0 440 437 470 0.913 8.157 1 U 2.249237E+07 0.00E+00 e 0 427 425 471 0.866 8.158 1 U 1.448989E+07 0.00E+00 e 0 428 425 472 0.834 8.050 4 U 6.870946E+06 0.00E+00 e 0 0 0 473 0.912 8.052 4 U 5.485906E+06 0.00E+00 e 0 0 0 474 0.872 8.052 4 U 9.442786E+06 0.00E+00 e 0 0 0 475 0.914 7.971 4 U 8.940258E+06 0.00E+00 e 0 0 0 476 0.903 7.855 4 U 4.649441E+06 0.00E+00 e 0 0 0 477 0.871 7.855 4 U 4.787854E+06 0.00E+00 e 0 0 0 478 0.834 8.081 4 U 4.105066E+06 0.00E+00 e 0 0 0 479 0.864 7.902 4 U 4.229927E+06 0.00E+00 e 0 0 0 480 0.840 8.155 1 U 5.101854E+06 0.00E+00 e 0 368 425 481 0.921 7.204 1 U 2.268797E+07 0.00E+00 e 0 205 229 482 0.920 7.280 4 U 1.233552E+07 0.00E+00 e 0 0 0 483 0.921 7.227 4 U 7.646520E+06 0.00E+00 e 0 0 0 484 0.915 7.091 4 U 5.940574E+06 0.00E+00 e 0 0 0 485 0.915 7.342 4 U 5.886427E+06 0.00E+00 e 0 0 0 486 0.869 7.229 4 U 1.539284E+07 0.00E+00 e 0 0 0 487 0.868 7.341 4 U 6.622824E+06 0.00E+00 e 0 0 0 488 0.868 7.281 4 U 2.462194E+07 0.00E+00 e 0 0 0 489 0.867 7.091 1 U 7.580172E+06 0.00E+00 e 0 355 315 490 0.869 7.204 1 U 2.674315E+07 0.00E+00 e 0 206 229 491 0.839 7.342 4 U 2.050321E+07 0.00E+00 e 0 0 0 492 0.837 7.091 1 U 2.151549E+07 0.00E+00 e 0 356 315 493 0.832 7.281 4 U 1.894745E+07 0.00E+00 e 0 0 0 494 0.832 7.230 4 U 1.354917E+07 0.00E+00 e 0 0 0 495 0.808 7.090 4 U 1.248598E+07 0.00E+00 e 0 325 0 496 0.796 7.342 4 U 8.269050E+06 0.00E+00 e 0 0 0 497 0.768 7.281 1 U 1.289121E+07 0.00E+00 e 0 281 230 498 0.768 7.229 4 U 8.334362E+06 0.00E+00 e 0 0 0 499 0.768 7.206 4 U 1.145914E+07 0.00E+00 e 0 0 0 500 0.731 7.281 1 U 1.478370E+07 0.00E+00 e 0 278 230 501 0.730 7.230 4 U 8.402052E+06 0.00E+00 e 0 0 0 502 0.730 7.206 4 U 1.238687E+07 0.00E+00 e 0 0 0 503 0.831 7.205 1 U 1.793766E+07 0.00E+00 e 0 328 229 504 1.105 7.280 1 U 2.589320E+06 0.00E+00 e 0 280 230 505 1.141 7.091 4 U 3.719982E+06 0.00E+00 e 0 0 0 506 1.179 7.091 4 U 4.434138E+06 0.00E+00 e 0 0 0 507 1.523 7.344 4 U 5.527273E+06 0.00E+00 e 0 0 0 508 1.827 7.233 4 U 3.140805E+06 0.00E+00 e 0 0 0 509 1.827 7.209 4 U 4.181620E+06 0.00E+00 e 0 0 0 510 1.821 7.282 4 U 3.326146E+06 0.00E+00 e 0 0 0 511 1.816 7.092 4 U 4.037198E+06 0.00E+00 e 0 0 0 512 1.805 7.208 4 U 4.100409E+06 0.00E+00 e 0 0 0 513 1.695 7.281 4 U 6.898620E+06 0.00E+00 e 0 0 0 514 1.693 7.228 4 U 4.200412E+06 0.00E+00 e 0 0 0 515 1.694 7.207 4 U 1.492917E+07 0.00E+00 e 0 0 0 516 1.695 7.092 4 U 4.716196E+06 0.00E+00 e 0 0 0 517 1.520 7.091 4 U 4.189000E+06 0.00E+00 e 0 0 0 518 1.454 7.281 4 U 5.326195E+06 0.00E+00 e 0 0 0 519 1.453 7.229 4 U 3.436151E+06 0.00E+00 e 0 0 0 520 1.453 7.207 4 U 7.711534E+06 0.00E+00 e 0 0 0 521 1.452 7.091 4 U 5.175381E+06 0.00E+00 e 0 0 0 522 1.413 7.090 1 U 4.641772E+06 0.00E+00 e 0 326 315 523 1.697 6.808 4 U 5.438000E+06 0.00E+00 e 0 0 0 524 1.518 6.807 4 U 3.618253E+06 0.00E+00 e 0 0 0 525 1.454 6.807 4 U 5.131586E+06 0.00E+00 e 0 0 0 526 1.420 6.808 4 U 3.150692E+06 0.00E+00 e 0 0 0 527 1.696 7.343 4 U 2.649731E+06 0.00E+00 e 0 0 0 528 3.937 7.096 4 U 3.056933E+06 0.00E+00 e 0 0 0 529 1.181 6.806 4 U 2.557026E+06 0.00E+00 e 0 0 0 530 0.914 6.807 4 U 6.236584E+06 0.00E+00 e 0 0 0 531 0.869 6.807 1 U 8.579181E+06 0.00E+00 e 0 355 316 532 0.838 6.807 1 U 2.591772E+07 0.00E+00 e 0 356 316 533 0.810 6.806 1 U 1.201685E+07 0.00E+00 e 0 325 316 534 2.413 6.832 4 U 3.747177E+06 0.00E+00 e 0 0 0 535 2.367 6.831 4 U 3.904082E+06 0.00E+00 e 0 0 0 536 2.097 7.344 4 U 7.288496E+06 0.00E+00 e 0 0 0 537 2.046 7.343 4 U 5.073267E+06 0.00E+00 e 0 0 0 538 4.261 6.809 4 U 2.706622E+06 0.00E+00 e 0 0 0 539 4.262 7.235 4 U 2.896500E+06 0.00E+00 e 0 0 0 540 8.128 7.344 4 U 9.363647E+06 0.00E+00 e 0 0 0 541 8.378 7.090 4 U 1.471272E+07 0.00E+00 e 0 0 0 542 7.905 7.093 4 U 8.182010E+06 0.00E+00 e 0 0 0 543 7.970 7.208 4 U 1.229930E+07 0.00E+00 e 0 0 0 544 8.137 7.208 4 U 9.352233E+06 0.00E+00 e 0 0 0 545 7.969 7.280 4 U 3.442323E+06 0.00E+00 e 0 0 0 546 7.097 8.382 4 U 1.120082E+07 0.00E+00 e 0 0 0 547 7.342 8.124 1 U 4.785033E+06 0.00E+00 e 0 401 397 548 7.097 7.904 4 U 6.415176E+06 0.00E+00 e 0 0 0 549 3.158 8.086 4 U 4.697979E+06 0.00E+00 e 0 0 0 550 3.132 8.086 4 U 3.234873E+06 0.00E+00 e 0 0 0 551 3.006 8.290 1 U 2.284922E+06 0.00E+00 e 0 139 135 552 3.000 8.185 1 U 3.012417E+06 0.00E+00 e 0 415 409 553 3.001 8.144 4 U 3.030684E+06 0.00E+00 e 0 0 0 554 2.998 7.864 4 U 2.169999E+06 0.00E+00 e 0 0 0 555 3.002 7.976 4 U 2.468298E+06 0.00E+00 e 0 0 0 556 1.693 7.530 4 U 2.831543E+06 0.00E+00 e 0 0 0 557 2.456 4.050 4 U 1.420621E+07 0.00E+00 e 0 0 0 558 2.428 4.240 4 U 4.358016E+06 0.00E+00 e 0 0 0 559 2.412 4.225 4 U 3.637802E+06 0.00E+00 e 0 0 0 560 2.411 4.218 4 U 3.691135E+06 0.00E+00 e 0 0 0 561 2.125 4.358 4 U 4.557672E+06 0.00E+00 e 0 0 0 562 2.122 4.053 4 U 9.547841E+06 0.00E+00 e 0 0 0 563 2.104 4.359 4 U 3.610430E+06 0.00E+00 e 0 0 0 564 2.096 4.233 4 U 1.858448E+07 0.00E+00 e 0 0 0 565 2.094 4.303 4 U 8.216988E+06 0.00E+00 e 0 0 0 566 2.094 4.248 4 U 1.365460E+07 0.00E+00 e 0 0 0 567 2.094 4.186 4 U 5.859066E+06 0.00E+00 e 0 0 0 568 2.092 4.178 4 U 6.352538E+06 0.00E+00 e 0 0 0 569 2.092 3.998 4 U 3.868833E+06 0.00E+00 e 0 0 0 570 2.090 4.158 4 U 4.356071E+06 0.00E+00 e 0 0 0 571 2.091 3.931 4 U 3.565012E+06 0.00E+00 e 0 0 0 572 2.085 4.386 4 U 1.007424E+07 0.00E+00 e 0 0 0 573 2.086 4.052 4 U 1.078884E+07 0.00E+00 e 0 0 0 574 2.074 4.320 4 U 5.357760E+06 0.00E+00 e 0 0 0 575 2.057 4.304 4 U 6.722116E+06 0.00E+00 e 0 0 0 576 2.042 4.256 4 U 8.899044E+06 0.00E+00 e 0 0 0 577 2.008 4.374 4 U 4.692078E+06 0.00E+00 e 0 0 0 578 2.007 4.319 4 U 6.473242E+06 0.00E+00 e 0 0 0 579 1.976 4.319 4 U 4.012934E+06 0.00E+00 e 0 0 0 580 1.884 4.290 4 U 7.914329E+06 0.00E+00 e 0 0 0 581 1.869 4.304 4 U 6.674042E+06 0.00E+00 e 0 0 0 582 1.864 4.261 4 U 1.734454E+07 0.00E+00 e 0 0 0 583 1.863 4.176 4 U 3.674987E+07 0.00E+00 e 0 0 0 584 1.860 4.219 4 U 2.398622E+07 0.00E+00 e 0 0 0 585 1.858 4.225 4 U 2.424215E+07 0.00E+00 e 0 0 0 586 1.856 4.291 4 U 6.394773E+06 0.00E+00 e 0 0 0 587 1.855 3.929 4 U 6.384458E+06 0.00E+00 e 0 0 0 588 1.848 4.167 4 U 3.858226E+07 0.00E+00 e 0 0 0 589 1.842 3.887 4 U 6.140146E+06 0.00E+00 e 0 0 0 590 1.841 4.111 4 U 4.474738E+06 0.00E+00 e 0 0 0 591 1.839 3.856 4 U 3.582285E+06 0.00E+00 e 0 0 0 592 1.828 4.097 4 U 4.321344E+06 0.00E+00 e 0 0 0 593 1.811 3.805 4 U 1.032278E+07 0.00E+00 e 0 0 0 594 1.817 4.031 4 U 3.414776E+06 0.00E+00 e 0 0 0 595 1.775 4.175 4 U 7.401234E+06 0.00E+00 e 0 0 0 596 1.757 4.148 4 U 8.705243E+06 0.00E+00 e 0 0 0 597 1.751 4.050 4 U 6.556512E+06 0.00E+00 e 0 0 0 598 1.733 4.150 4 U 1.013961E+07 0.00E+00 e 0 0 0 599 1.720 4.085 4 U 6.461508E+06 0.00E+00 e 0 0 0 600 1.716 4.086 4 U 6.445948E+06 0.00E+00 e 0 0 0 601 1.709 4.112 4 U 5.744633E+06 0.00E+00 e 0 0 0 602 1.702 3.929 4 U 4.576668E+06 0.00E+00 e 0 0 0 603 1.701 3.888 4 U 3.723428E+06 0.00E+00 e 0 0 0 604 1.702 3.795 4 U 6.278386E+06 0.00E+00 e 0 0 0 605 1.699 4.160 4 U 1.890211E+07 0.00E+00 e 0 0 0 606 1.696 4.181 4 U 2.203980E+07 0.00E+00 e 0 0 0 607 1.693 4.242 4 U 2.060594E+07 0.00E+00 e 0 0 0 608 1.691 4.273 4 U 1.534137E+07 0.00E+00 e 0 0 0 609 1.685 4.315 4 U 4.795023E+06 0.00E+00 e 0 0 0 610 1.625 4.317 4 U 7.928917E+06 0.00E+00 e 0 0 0 611 1.621 4.174 4 U 7.684028E+06 0.00E+00 e 0 0 0 612 1.611 4.375 4 U 6.617868E+06 0.00E+00 e 0 0 0 613 1.612 4.289 4 U 1.102792E+07 0.00E+00 e 0 0 0 614 1.598 4.253 4 U 6.757227E+06 0.00E+00 e 0 0 0 615 1.594 4.272 4 U 6.044371E+06 0.00E+00 e 0 0 0 616 1.579 4.251 4 U 5.936208E+06 0.00E+00 e 0 0 0 617 1.525 4.052 4 U 3.917342E+06 0.00E+00 e 0 0 0 618 1.523 4.168 4 U 2.439939E+07 0.00E+00 e 0 0 0 619 1.519 3.797 4 U 6.891003E+06 0.00E+00 e 0 0 0 620 1.507 4.091 4 U 9.815700E+06 0.00E+00 e 0 0 0 621 1.454 4.270 4 U 4.064722E+07 0.00E+00 e 0 0 0 622 1.449 3.941 4 U 3.643824E+06 0.00E+00 e 0 0 0 623 1.449 3.925 4 U 6.313832E+06 0.00E+00 e 0 0 0 624 1.448 4.186 4 U 4.492330E+07 0.00E+00 e 0 0 0 625 1.448 3.886 4 U 6.305812E+06 0.00E+00 e 0 0 0 626 1.426 4.276 4 U 7.314940E+06 0.00E+00 e 0 0 0 627 1.412 3.799 4 U 4.839121E+06 0.00E+00 e 0 0 0 628 1.405 4.289 4 U 4.997756E+06 0.00E+00 e 0 0 0 629 1.376 4.249 4 U 4.287048E+06 0.00E+00 e 0 0 0 630 1.333 4.099 4 U 3.611595E+06 0.00E+00 e 0 0 0 631 1.331 4.168 4 U 3.578843E+06 0.00E+00 e 0 0 0 632 1.221 4.312 4 U 7.877442E+06 0.00E+00 e 0 0 0 633 1.219 4.241 4 U 5.337424E+07 0.00E+00 e 0 0 0 634 1.216 4.181 4 U 5.206556E+06 0.00E+00 e 0 0 0 635 1.205 4.195 4 U 4.235522E+06 0.00E+00 e 0 0 0 636 1.180 4.381 4 U 6.577136E+06 0.00E+00 e 0 0 0 637 1.181 4.255 4 U 2.555473E+07 0.00E+00 e 0 0 0 638 1.180 4.168 4 U 1.156200E+07 0.00E+00 e 0 0 0 639 1.178 4.197 4 U 4.727851E+06 0.00E+00 e 0 0 0 640 1.143 3.796 4 U 7.548962E+06 0.00E+00 e 0 0 0 641 1.107 4.168 4 U 4.075698E+06 0.00E+00 e 0 0 0 642 1.108 4.100 4 U 6.500595E+06 0.00E+00 e 0 0 0 643 0.926 4.258 4 U 1.516454E+07 0.00E+00 e 0 0 0 644 0.921 4.221 4 U 4.630026E+06 0.00E+00 e 0 0 0 645 0.918 4.303 4 U 4.187289E+06 0.00E+00 e 0 0 0 646 0.915 4.183 4 U 2.059732E+07 0.00E+00 e 0 0 0 647 0.908 4.051 4 U 4.282174E+06 0.00E+00 e 0 0 0 648 0.899 4.108 4 U 4.377723E+06 0.00E+00 e 0 0 0 649 0.900 4.090 4 U 4.162826E+06 0.00E+00 e 0 0 0 650 0.876 4.257 4 U 2.167693E+07 0.00E+00 e 0 0 0 651 0.872 4.171 4 U 1.290415E+07 0.00E+00 e 0 0 0 652 0.870 4.050 4 U 1.191944E+07 0.00E+00 e 0 0 0 653 0.864 4.385 4 U 5.678296E+06 0.00E+00 e 0 0 0 654 0.866 4.319 4 U 5.796777E+06 0.00E+00 e 0 0 0 655 0.863 4.290 4 U 7.460140E+06 0.00E+00 e 0 0 0 656 0.862 3.792 4 U 4.303686E+06 0.00E+00 e 0 0 0 657 0.855 4.101 4 U 2.575577E+07 0.00E+00 e 0 0 0 658 0.846 4.258 4 U 4.205502E+06 0.00E+00 e 0 0 0 659 0.845 4.242 4 U 3.828891E+06 0.00E+00 e 0 0 0 660 0.837 4.050 4 U 6.281895E+06 0.00E+00 e 0 0 0 661 0.835 4.165 4 U 3.308273E+07 0.00E+00 e 0 0 0 662 0.830 3.796 4 U 3.565080E+07 0.00E+00 e 0 0 0 663 0.828 4.257 4 U 3.601305E+06 0.00E+00 e 0 0 0 664 0.796 4.164 4 U 2.426313E+07 0.00E+00 e 0 0 0 665 0.768 4.167 4 U 2.213850E+07 0.00E+00 e 0 0 0 666 0.735 4.168 4 U 7.460958E+06 0.00E+00 e 0 0 0 667 0.732 4.104 4 U 4.726341E+06 0.00E+00 e 0 0 0 668 0.731 4.091 4 U 4.326996E+06 0.00E+00 e 0 0 0 669 0.728 4.050 4 U 5.273075E+06 0.00E+00 e 0 0 0 670 1.498 3.797 4 U 4.725050E+06 0.00E+00 e 0 0 0 671 1.622 4.271 4 U 7.171392E+06 0.00E+00 e 0 0 0 672 1.515 3.929 4 U 3.157514E+06 0.00E+00 e 0 0 0 673 1.615 3.361 4 U 6.680756E+06 0.00E+00 e 0 0 0 674 1.615 3.388 4 U 3.762138E+06 0.00E+00 e 0 0 0 675 0.910 3.364 1 U 9.721736E+06 0.00E+00 e 0 427 399 676 0.909 3.389 4 U 4.717951E+06 0.00E+00 e 0 0 0 677 0.867 3.362 1 U 3.171020E+06 0.00E+00 e 0 428 399 678 1.617 3.216 4 U 2.415055E+07 0.00E+00 e 0 0 0 679 1.661 3.216 4 U 1.090912E+07 0.00E+00 e 0 0 0 680 1.837 3.215 4 U 6.522314E+06 0.00E+00 e 0 0 0 681 0.922 3.149 1 U 1.100231E+07 0.00E+00 e 0 205 225 682 1.452 3.150 4 U 3.431635E+06 0.00E+00 e 0 0 0 683 1.731 3.151 4 U 2.521939E+06 0.00E+00 e 0 0 0 684 1.860 2.455 1 U 3.929658E+06 0.00E+00 e 0 384 338 685 1.518 2.457 1 U 4.536906E+06 0.00E+00 e 0 381 338 686 0.909 2.457 1 U 1.138238E+07 0.00E+00 e 0 439 338 687 0.866 2.457 1 U 1.127246E+07 0.00E+00 e 0 440 338 688 0.730 2.456 1 U 3.916978E+06 0.00E+00 e 0 278 338 689 0.831 2.455 4 U 4.937086E+06 0.00E+00 e 0 0 0 690 2.456 1.522 4 U 4.319209E+06 0.00E+00 e 0 0 0 691 2.456 0.726 4 U 3.833341E+06 0.00E+00 e 0 0 0 692 2.086 0.728 4 U 4.177850E+06 0.00E+00 e 0 0 0 693 4.048 0.729 4 U 8.826685E+06 0.00E+00 e 0 0 0 694 3.309 7.296 1 U 3.128784E+06 0.00E+00 e 0 21 23 695 3.222 7.296 1 U 2.322958E+06 0.00E+00 e 0 22 23 696 7.294 8.627 1 U 9.434958E+06 0.00E+00 e 0 23 24 697 7.342 8.642 1 U 2.724491E+07 0.00E+00 e 0 401 402 698 3.230 7.236 1 U 7.080112E+06 0.00E+00 e 0 71 66 699 2.128 7.984 1 U 1.662265E+07 0.00E+00 e 0 335 333 700 2.086 7.982 1 U 3.463606E+07 0.00E+00 e 0 336 333 701 2.455 7.983 1 U 1.402570E+07 0.00E+00 e 0 338 333 702 2.457 8.050 4 U 3.238335E+06 0.00E+00 e 0 0 0 703 2.455 7.952 1 U 6.968262E+06 0.00E+00 e 0 338 341 704 2.087 8.050 4 U 5.216940E+06 0.00E+00 e 0 0 0 705 2.095 8.198 4 U 6.944942E+07 0.00E+00 e 0 0 0 706 2.419 8.197 4 U 1.039082E+07 0.00E+00 e 0 0 0 707 2.365 8.197 4 U 7.806586E+06 0.00E+00 e 0 0 0 708 1.840 7.888 4 U 2.830108E+07 0.00E+00 e 0 0 0 709 6.801 0.839 4 U 1.722124E+07 0.00E+00 e 0 0 0 710 6.800 0.798 4 U 1.268315E+07 0.00E+00 e 0 0 0 711 6.801 0.865 4 U 7.874884E+06 0.00E+00 e 0 0 0 712 7.096 0.918 4 U 5.353033E+06 0.00E+00 e 0 0 0 713 7.096 0.835 4 U 1.603808E+07 0.00E+00 e 0 0 0 714 7.096 0.812 4 U 1.014824E+07 0.00E+00 e 0 0 0 715 7.093 0.865 4 U 7.591754E+06 0.00E+00 e 0 0 0 716 7.341 0.871 4 U 6.482262E+06 0.00E+00 e 0 0 0 717 7.340 0.840 4 U 1.058560E+07 0.00E+00 e 0 0 0 718 7.341 0.795 4 U 4.360281E+06 0.00E+00 e 0 0 0 719 7.287 0.919 4 U 9.600314E+06 0.00E+00 e 0 0 0 720 7.281 0.767 4 U 8.577698E+06 0.00E+00 e 0 0 0 721 7.281 0.729 4 U 1.101652E+07 0.00E+00 e 0 0 0 722 7.280 0.868 4 U 1.849113E+07 0.00E+00 e 0 0 0 # 723 7.239 0.924 4 U 5.168897E+06 0.00E+00 e 0 0 0 724 7.236 0.868 4 U 1.151678E+07 0.00E+00 e 0 0 0 725 7.235 0.768 4 U 5.874223E+06 0.00E+00 e 0 0 0 726 7.236 0.727 4 U 5.479498E+06 0.00E+00 e 0 0 0 727 7.234 0.831 4 U 1.022445E+07 0.00E+00 e 0 0 0 728 7.203 0.924 4 U 2.038808E+07 0.00E+00 e 0 0 0 729 7.204 0.869 4 U 2.070041E+07 0.00E+00 e 0 0 0 730 7.202 0.765 4 U 6.603064E+06 0.00E+00 e 0 0 0 731 7.202 0.729 4 U 6.937528E+06 0.00E+00 e 0 0 0 732 7.203 0.906 4 U 1.072706E+07 0.00E+00 e 0 0 0 # 733 7.205 0.850 4 U 2.176906E+07 0.00E+00 e 0 0 0 734 7.205 0.838 4 U 1.403337E+07 0.00E+00 e 0 0 0 735 7.206 0.812 4 U 7.903650E+06 0.00E+00 e 0 0 0 736 7.280 0.813 4 U 7.761772E+06 0.00E+00 e 0 0 0 737 7.279 0.837 4 U 1.452180E+07 0.00E+00 e 0 0 0 738 7.280 0.851 4 U 1.547003E+07 0.00E+00 e 0 0 0 739 8.451 8.080 1 U 4.982486E+06 0.00E+00 e 0 296 288 740 7.785 0.765 4 U 1.102707E+07 0.00E+00 e 0 0 0 741 7.784 1.109 4 U 7.359245E+06 0.00E+00 e 0 0 0 742 7.906 0.825 4 U 1.562489E+07 0.00E+00 e 0 0 0 743 7.857 0.836 4 U 1.306685E+07 0.00E+00 e 0 0 0 744 7.858 0.798 4 U 1.033068E+07 0.00E+00 e 0 0 0 745 8.149 1.220 4 U 2.220957E+07 0.00E+00 e 0 0 0 746 8.247 1.223 4 U 9.359494E+06 0.00E+00 e 0 0 0 747 8.379 1.180 4 U 9.321702E+06 0.00E+00 e 0 0 0 748 7.942 1.180 4 U 3.674696E+07 0.00E+00 e 0 0 0 749 7.905 1.147 4 U 6.773206E+06 0.00E+00 e 0 0 0 750 7.904 1.175 4 U 8.563282E+06 0.00E+00 e 0 0 0 751 7.968 0.865 4 U 2.035448E+07 0.00E+00 e 0 0 0 752 7.968 0.806 4 U 9.112019E+06 0.00E+00 e 0 0 0 753 7.967 0.830 4 U 2.440249E+07 0.00E+00 e 0 0 0 754 7.202 1.697 4 U 1.052168E+07 0.00E+00 e 0 0 0 755 7.203 1.453 4 U 4.793290E+06 0.00E+00 e 0 0 0 756 4.159 7.982 4 U 3.194183E+07 0.00E+00 e 0 0 0 757 4.160 8.124 4 U 1.780142E+07 0.00E+00 e 0 0 0 758 0.810 7.280 4 U 7.757934E+06 0.00E+00 e 0 0 0 759 0.809 7.230 4 U 5.316839E+06 0.00E+00 e 0 0 0 760 0.810 7.204 1 U 8.920954E+06 0.00E+00 e 0 325 229 761 0.922 3.009 1 U 6.018042E+06 0.00E+00 e 0 205 174 762 0.912 3.191 1 U 8.050739E+06 0.00E+00 e 0 439 400 763 0.868 3.191 1 U 3.624248E+06 0.00E+00 e 0 428 400 764 0.873 3.148 4 U 7.146536E+06 0.00E+00 e 0 0 0 765 0.872 3.007 4 U 5.473712E+06 0.00E+00 e 0 0 0 766 2.089 2.922 1 U 7.982141E+06 0.00E+00 e 0 153 120 767 2.089 2.863 1 U 4.631398E+06 0.00E+00 e 0 153 121 768 2.089 3.013 1 U 6.625821E+06 0.00E+00 e 0 390 380 769 1.689 2.456 1 U 1.191217E+07 0.00E+00 e 0 379 338 770 3.940 7.965 4 U 2.919370E+07 0.00E+00 e 0 0 0 771 3.899 7.967 4 U 2.584534E+07 0.00E+00 e 0 0 0 772 1.765 7.854 1 U 6.879068E+06 0.00E+00 e 0 353 364 773 1.716 8.049 1 U 1.470498E+07 0.00E+00 e 0 366 377 774 1.534 8.049 1 U 2.025571E+07 0.00E+00 e 0 367 377 775 0.837 7.857 1 U 1.416367E+07 0.00E+00 e 0 368 364 776 0.796 7.856 1 U 1.020264E+07 0.00E+00 e 0 369 364 777 0.910 7.994 4 U 5.727897E+06 0.00E+00 e 0 0 0 778 0.867 7.993 4 U 9.222250E+06 0.00E+00 e 0 0 0 779 3.375 1.615 1 U 3.680884E+06 0.00E+00 e 0 399 431 780 4.050 0.836 1 U 1.072584E+07 0.00E+00 e 0 334 368 781 4.050 0.872 4 U 2.081756E+07 0.00E+00 e 0 0 0 782 4.046 1.717 1 U 7.013710E+06 0.00E+00 e 0 334 366 783 1.403 8.176 1 U 1.020390E+07 0.00E+00 e 0 417 409 784 1.678 8.175 1 U 1.077217E+07 0.00E+00 e 0 416 409 785 1.217 8.369 1 U 3.218029E+06 0.00E+00 e 0 100 118 786 0.840 7.280 1 U 1.861528E+07 0.00E+00 e 0 368 230 787 0.838 7.230 1 U 1.278579E+07 0.00E+00 e 0 368 227 ; 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' 6009.62 Hz . . . 4.78 . . 31112 1 2 . . H 1 H . 'not observed' 6009.62 Hz . . . 4.78 . . 31112 1 stop_ save_