data_15025 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15025 _Entry.Title ; Backbone 1H Chemical Shift Assignments for peptide sMTM7 from subunit a of proton V-ATPase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-13 _Entry.Accession_date 2006-11-13 _Entry.Last_release_date 2008-02-04 _Entry.Original_release_date 2008-02-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Afonso Duarte . M.S. Sr. 15025 2 Marcus Hemminga . A. Sr. 15025 3 Edwin 'de Jong' . R. Sr. 15025 4 Carlo 'van Mierlo' . P.M. Sr. 15025 5 Rainer Wechselberger . . Sr. 15025 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Biophysics Wageningen University' . 15025 2 . 'Bijvoet Centre for Biomolecular Research, University of Utrecht' . 15025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 165 15025 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 . . 2008-02-04 2006-11-13 original author . 15025 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NVJ 'BMRB Entry Tracking System' 15025 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15025 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17573038 _Citation.Full_citation . _Citation.Title ; Segment TM7 from the cytoplasmic hemi-channel from VO-H+-V-ATPase includes a flexible region that has a potential role in proton translocation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim Biophys Acta.' _Citation.Journal_name_full . _Citation.Journal_volume 1768 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2263 _Citation.Page_last 2270 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Afonso Duarte . M.S. . 15025 1 2 Edwin 'de Jong' . R. . 15025 1 3 Rainer Wechselberger . . . 15025 1 4 Carlo 'van Mierlo' . P.M. . 15025 1 5 Marcus Hemminga . A. . 15025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15025 _Assembly.ID 1 _Assembly.Name sMTM7 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass 2834 _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 sMTM7 1 $sMTM7 A . yes native no no . . . 15025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sMTM7 _Entity.Sf_category entity _Entity.Sf_framecode sMTM7 _Entity.Entry_ID 15025 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name sMTM7 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EFCLNCVSHTASYLRLWALS LAHAQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This peptide mimicks the seventh transmembrane segmetne of subunit a from the yeast proton B-ATPase' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'seventh transmembrane segmet from subunit a' _Entity.Mutation . _Entity.EC_number 2834 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11056 . KMTM7 . . . . . 72.00 25 100.00 100.00 4.20e-02 . . . . 15025 1 2 no PDB 2JTW . "Solution Structure Of Tm7 Bound To Dpc Micelles" . . . . . 72.00 25 100.00 100.00 4.20e-02 . . . . 15025 1 3 no PDB 2NVJ . "Nmr Structures Of Transmembrane Segment From Subunit A From The Yeast Proton V-Atpase" . . . . . 100.00 25 100.00 100.00 9.11e-08 . . . . 15025 1 4 no PDB 2RPW . "Structure Of A Peptide Derived From H+-V-Atpase Subunit A" . . . . . 72.00 25 100.00 100.00 4.20e-02 . . . . 15025 1 5 no PDB 3J9T . "Yeast V-atpase State 1" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 6 no PDB 3J9U . "Yeast V-atpase State 2" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 7 no PDB 3J9V . "Yeast V-atpase State 3" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 8 no DBJ GAA26581 . "K7_Vph1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 9 no EMBL CAA61776 . "vacuolar ATP synthase VPH1 [Saccharomyces cerevisiae]" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 10 no EMBL CAA99494 . "VPH1 [Saccharomyces cerevisiae]" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 11 no EMBL CAG58212 . "unnamed protein product [Candida glabrata]" . . . . . 100.00 889 100.00 100.00 1.32e-08 . . . . 15025 1 12 no EMBL CAG78894 . "YALI0F31119p [Yarrowia lipolytica CLIB122]" . . . . . 100.00 804 100.00 100.00 1.27e-08 . . . . 15025 1 13 no EMBL CAG79347 . "YALI0E09933p [Yarrowia lipolytica CLIB122]" . . . . . 100.00 820 100.00 100.00 1.62e-08 . . . . 15025 1 14 no GB AAA35211 . "vacuolar H+-ATPase subunit [Saccharomyces cerevisiae]" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 15 no GB ABN67012 . "vacuolar ATPase V0 domain subunit a [Scheffersomyces stipitis CBS 6054]" . . . . . 100.00 947 100.00 100.00 1.35e-08 . . . . 15025 1 16 no GB AHY77549 . "Vph1p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 17 no GB AJP41779 . "Vph1p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 840 100.00 100.00 1.91e-08 . . . . 15025 1 18 no GB AJT71201 . "Vph1p [Saccharomyces cerevisiae YJM189]" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 19 no REF NP_014913 . "H(+)-transporting V0 sector ATPase subunit a [Saccharomyces cerevisiae S288c]" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 20 no REF XP_001385041 . "vacuolar ATPase V0 domain subunit a [Scheffersomyces stipitis CBS 6054]" . . . . . 100.00 947 100.00 100.00 1.35e-08 . . . . 15025 1 21 no REF XP_001387315 . "V0 domain of vacuolar H+ATPase [Scheffersomyces stipitis CBS 6054]" . . . . . 100.00 791 100.00 100.00 3.59e-08 . . . . 15025 1 22 no REF XP_001483440 . "hypothetical protein PGUG_04169 [Meyerozyma guilliermondii ATCC 6260]" . . . . . 100.00 791 100.00 100.00 1.49e-08 . . . . 15025 1 23 no REF XP_001485135 . "hypothetical protein PGUG_02864 [Meyerozyma guilliermondii ATCC 6260]" . . . . . 100.00 951 100.00 100.00 1.35e-08 . . . . 15025 1 24 no SP P32563 . "RecName: Full=V-type proton ATPase subunit a, vacuolar isoform; Short=V-ATPase a 1 subunit; AltName: Full=V-ATPase 95 kDa subun" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 25 no TPG DAA11036 . "TPA: H(+)-transporting V0 sector ATPase subunit a [Saccharomyces cerevisiae S288c]" . . . . . 100.00 840 100.00 100.00 1.84e-08 . . . . 15025 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'proton translocation' 15025 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 15025 1 2 . PHE . 15025 1 3 . CYS . 15025 1 4 . LEU . 15025 1 5 . ASN . 15025 1 6 . CYS . 15025 1 7 . VAL . 15025 1 8 . SER . 15025 1 9 . HIS . 15025 1 10 . THR . 15025 1 11 . ALA . 15025 1 12 . SER . 15025 1 13 . TYR . 15025 1 14 . LEU . 15025 1 15 . ARG . 15025 1 16 . LEU . 15025 1 17 . TRP . 15025 1 18 . ALA . 15025 1 19 . LEU . 15025 1 20 . SER . 15025 1 21 . LEU . 15025 1 22 . ALA . 15025 1 23 . HIS . 15025 1 24 . ALA . 15025 1 25 . GLN . 15025 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 . GLU 1 1 15025 1 . PHE 2 2 15025 1 . CYS 3 3 15025 1 . LEU 4 4 15025 1 . ASN 5 5 15025 1 . CYS 6 6 15025 1 . VAL 7 7 15025 1 . SER 8 8 15025 1 . HIS 9 9 15025 1 . THR 10 10 15025 1 . ALA 11 11 15025 1 . SER 12 12 15025 1 . TYR 13 13 15025 1 . LEU 14 14 15025 1 . ARG 15 15 15025 1 . LEU 16 16 15025 1 . TRP 17 17 15025 1 . ALA 18 18 15025 1 . LEU 19 19 15025 1 . SER 20 20 15025 1 . LEU 21 21 15025 1 . ALA 22 22 15025 1 . HIS 23 23 15025 1 . ALA 24 24 15025 1 . GLN 25 25 15025 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 15025 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $sMTM7 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 15025 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 15025 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $sMTM7 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15025 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15025 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Peptide dissolved in 100% d6-DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 sMTM7 'natural abundance' . . 1 $sMTM7 . . 2 . . mM . . . . 15025 1 2 DMSO '[U-100% 2H]' . . . . . . 100 . . % . . . . 15025 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 15025 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 303 . K 15025 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15025 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T Goddard' . . 15025 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15025 1 'data analysis' 15025 1 'peak picking' 15025 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15025 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 15025 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 900 . . . 15025 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 15025 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15025 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15025 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15025 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 15025 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15025 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 15025 1 2 '2D 1H-1H NOESY' . . . 15025 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 15025 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU H H 1 8.129 0.001 . . . . . . 1 GLU HN . 15025 1 2 . 1 1 1 1 GLU HA H 1 4.596 0.174 . . . . . . 1 GLU HA . 15025 1 3 . 1 1 1 1 GLU HB2 H 1 2.975 0.017 . . . . . . 1 GLU HB1 . 15025 1 4 . 1 1 1 1 GLU HB3 H 1 3.113 0.018 . . . . . . 1 GLU HB2 . 15025 1 5 . 1 1 2 2 PHE H H 1 8.428 0.001 . . . . . . 2 PHE HN . 15025 1 6 . 1 1 2 2 PHE HA H 1 4.472 0.002 . . . . . . 2 PHE HA . 15025 1 7 . 1 1 2 2 PHE HB2 H 1 2.722 0.001 . . . . . . 2 PHE HB1 . 15025 1 8 . 1 1 2 2 PHE HB3 H 1 2.825 0.005 . . . . . . 2 PHE HB2 . 15025 1 9 . 1 1 2 2 PHE HD1 H 1 7.286 0.012 . . . . . . 2 PHE HD# . 15025 1 10 . 1 1 2 2 PHE HD2 H 1 7.286 0.012 . . . . . . 2 PHE HD# . 15025 1 11 . 1 1 2 2 PHE HE1 H 1 7.286 0.012 . . . . . . 2 PHE HE# . 15025 1 12 . 1 1 2 2 PHE HE2 H 1 7.286 0.012 . . . . . . 2 PHE HE# . 15025 1 13 . 1 1 3 3 CYS H H 1 8.661 0.002 . . . . . . 3 CYS HN . 15025 1 14 . 1 1 3 3 CYS HA H 1 4.515 0.002 . . . . . . 3 CYS HA . 15025 1 15 . 1 1 3 3 CYS HB2 H 1 3.014 0.003 . . . . . . 3 CYS HB1 . 15025 1 16 . 1 1 3 3 CYS HB3 H 1 3.179 0.002 . . . . . . 3 CYS HB2 . 15025 1 17 . 1 1 4 4 LEU H H 1 8.407 0.132 . . . . . . 4 LEU HN . 15025 1 18 . 1 1 4 4 LEU HA H 1 4.151 0.035 . . . . . . 4 LEU HA . 15025 1 19 . 1 1 4 4 LEU HB2 H 1 1.489 0.002 . . . . . . 4 LEU HB1 . 15025 1 20 . 1 1 4 4 LEU HB3 H 1 1.513 0.002 . . . . . . 4 LEU HB2 . 15025 1 21 . 1 1 4 4 LEU HG H 1 1.651 0.002 . . . . . . 4 LEU HG . 15025 1 22 . 1 1 4 4 LEU HD11 H 1 0.852 0.016 . . . . . . 4 LEU HD1 . 15025 1 23 . 1 1 4 4 LEU HD12 H 1 0.852 0.016 . . . . . . 4 LEU HD1 . 15025 1 24 . 1 1 4 4 LEU HD13 H 1 0.852 0.016 . . . . . . 4 LEU HD1 . 15025 1 25 . 1 1 4 4 LEU HD21 H 1 0.904 0.017 . . . . . . 4 LEU HD2 . 15025 1 26 . 1 1 4 4 LEU HD22 H 1 0.904 0.017 . . . . . . 4 LEU HD2 . 15025 1 27 . 1 1 4 4 LEU HD23 H 1 0.904 0.017 . . . . . . 4 LEU HD2 . 15025 1 28 . 1 1 5 5 ASN H H 1 8.104 0.022 . . . . . . 5 ASN HN . 15025 1 29 . 1 1 5 5 ASN HA H 1 4.655 0.002 . . . . . . 5 ASN HA . 15025 1 30 . 1 1 5 5 ASN HB2 H 1 3.089 0.002 . . . . . . 5 ASN HB1 . 15025 1 31 . 1 1 5 5 ASN HB3 H 1 3.089 0.002 . . . . . . 5 ASN HB2 . 15025 1 32 . 1 1 5 5 ASN HD21 H 1 7.405 0.001 . . . . . . 5 ASN HD2 . 15025 1 33 . 1 1 5 5 ASN HD22 H 1 7.405 0.001 . . . . . . 5 ASN HD2 . 15025 1 34 . 1 1 6 6 CYS H H 1 8.608 0.001 . . . . . . 6 CYS HN . 15025 1 35 . 1 1 6 6 CYS HA H 1 4.629 0.001 . . . . . . 6 CYS HA . 15025 1 36 . 1 1 6 6 CYS HB2 H 1 2.806 0.002 . . . . . . 6 CYS HB1 . 15025 1 37 . 1 1 6 6 CYS HB3 H 1 2.976 0.010 . . . . . . 6 CYS HB2 . 15025 1 38 . 1 1 7 7 VAL H H 1 7.668 0.003 . . . . . . 7 VAL HN . 15025 1 39 . 1 1 7 7 VAL HA H 1 4.218 0.004 . . . . . . 7 VAL HA . 15025 1 40 . 1 1 7 7 VAL HB H 1 2.002 0.003 . . . . . . 7 VAL HB . 15025 1 41 . 1 1 7 7 VAL HG11 H 1 0.815 0.002 . . . . . . 7 VAL HG1 . 15025 1 42 . 1 1 7 7 VAL HG12 H 1 0.815 0.002 . . . . . . 7 VAL HG1 . 15025 1 43 . 1 1 7 7 VAL HG13 H 1 0.815 0.002 . . . . . . 7 VAL HG1 . 15025 1 44 . 1 1 7 7 VAL HG21 H 1 0.839 0.001 . . . . . . 7 VAL HG2 . 15025 1 45 . 1 1 7 7 VAL HG22 H 1 0.839 0.001 . . . . . . 7 VAL HG2 . 15025 1 46 . 1 1 7 7 VAL HG23 H 1 0.839 0.001 . . . . . . 7 VAL HG2 . 15025 1 47 . 1 1 8 8 SER H H 1 8.028 0.002 . . . . . . 8 SER HN . 15025 1 48 . 1 1 8 8 SER HA H 1 4.290 0.003 . . . . . . 8 SER HA . 15025 1 49 . 1 1 8 8 SER HB2 H 1 3.588 0.002 . . . . . . 8 SER HB . 15025 1 50 . 1 1 8 8 SER HB3 H 1 3.588 0.002 . . . . . . 8 SER HB . 15025 1 51 . 1 1 9 9 HIS H H 1 8.081 0.002 . . . . . . 9 HIS HN . 15025 1 52 . 1 1 9 9 HIS HA H 1 4.511 0.002 . . . . . . 9 HIS HA . 15025 1 53 . 1 1 9 9 HIS HB2 H 1 2.541 0.002 . . . . . . 9 HIS HB1 . 15025 1 54 . 1 1 9 9 HIS HB3 H 1 2.647 0.004 . . . . . . 9 HIS HB2 . 15025 1 55 . 1 1 9 9 HIS HD2 H 1 6.839 0.001 . . . . . . 9 HIS HD . 15025 1 56 . 1 1 9 9 HIS HE1 H 1 7.357 0.006 . . . . . . 9 HIS HE . 15025 1 57 . 1 1 10 10 THR H H 1 7.833 0.002 . . . . . . 10 THR HN . 15025 1 58 . 1 1 10 10 THR HA H 1 4.200 0.001 . . . . . . 10 THR HA . 15025 1 59 . 1 1 10 10 THR HB H 1 3.994 0.002 . . . . . . 10 THR HB# . 15025 1 60 . 1 1 10 10 THR HG21 H 1 1.044 0.002 . . . . . . 10 THR HG2 . 15025 1 61 . 1 1 10 10 THR HG22 H 1 1.044 0.002 . . . . . . 10 THR HG2 . 15025 1 62 . 1 1 10 10 THR HG23 H 1 1.044 0.002 . . . . . . 10 THR HG2 . 15025 1 63 . 1 1 11 11 ALA H H 1 8.135 0.006 . . . . . . 11 ALA HN . 15025 1 64 . 1 1 11 11 ALA HA H 1 4.329 0.001 . . . . . . 11 ALA HA . 15025 1 65 . 1 1 11 11 ALA HB1 H 1 1.226 0.001 . . . . . . 11 ALA HB . 15025 1 66 . 1 1 11 11 ALA HB2 H 1 1.226 0.001 . . . . . . 11 ALA HB . 15025 1 67 . 1 1 11 11 ALA HB3 H 1 1.226 0.001 . . . . . . 11 ALA HB . 15025 1 68 . 1 1 12 12 SER H H 1 7.900 0.002 . . . . . . 12 SER HN . 15025 1 69 . 1 1 12 12 SER HA H 1 4.260 0.020 . . . . . . 12 SER HA . 15025 1 70 . 1 1 12 12 SER HB2 H 1 3.534 0.001 . . . . . . 12 SER HB1 . 15025 1 71 . 1 1 12 12 SER HB3 H 1 3.573 0.010 . . . . . . 12 SER HB2 . 15025 1 72 . 1 1 13 13 TYR H H 1 7.863 0.002 . . . . . . 13 TYR HN . 15025 1 73 . 1 1 13 13 TYR HA H 1 4.400 0.016 . . . . . . 13 TYR HA . 15025 1 74 . 1 1 13 13 TYR HB2 H 1 2.744 0.003 . . . . . . 13 TYR HB1 . 15025 1 75 . 1 1 13 13 TYR HB3 H 1 2.953 0.005 . . . . . . 13 TYR HB2 . 15025 1 76 . 1 1 13 13 TYR HD1 H 1 6.999 0.002 . . . . . . 13 TYR HD# . 15025 1 77 . 1 1 13 13 TYR HD2 H 1 6.999 0.002 . . . . . . 13 TYR HD# . 15025 1 78 . 1 1 13 13 TYR HE1 H 1 6.620 0.002 . . . . . . 13 TYR HE# . 15025 1 79 . 1 1 13 13 TYR HE2 H 1 6.620 0.002 . . . . . . 13 TYR HE# . 15025 1 80 . 1 1 14 14 LEU H H 1 7.923 0.019 . . . . . . 14 LEU HN . 15025 1 81 . 1 1 14 14 LEU HB2 H 1 1.490 0.002 . . . . . . 14 LEU HB1 . 15025 1 82 . 1 1 14 14 LEU HB3 H 1 1.491 0.002 . . . . . . 14 LEU HB2 . 15025 1 83 . 1 1 14 14 LEU HG H 1 1.614 0.019 . . . . . . 14 LEU HG . 15025 1 84 . 1 1 14 14 LEU HD11 H 1 0.834 0.003 . . . . . . 14 LEU HD1 . 15025 1 85 . 1 1 14 14 LEU HD12 H 1 0.834 0.003 . . . . . . 14 LEU HD1 . 15025 1 86 . 1 1 14 14 LEU HD13 H 1 0.834 0.003 . . . . . . 14 LEU HD1 . 15025 1 87 . 1 1 14 14 LEU HD21 H 1 0.871 0.007 . . . . . . 14 LEU HD2 . 15025 1 88 . 1 1 14 14 LEU HD22 H 1 0.871 0.007 . . . . . . 14 LEU HD2 . 15025 1 89 . 1 1 14 14 LEU HD23 H 1 0.871 0.007 . . . . . . 14 LEU HD2 . 15025 1 90 . 1 1 15 15 ARG H H 1 7.994 0.002 . . . . . . 15 ARG HN . 15025 1 91 . 1 1 15 15 ARG HA H 1 4.245 0.002 . . . . . . 15 ARG HA . 15025 1 92 . 1 1 15 15 ARG HB2 H 1 1.696 0.002 . . . . . . 15 ARG HB1 . 15025 1 93 . 1 1 15 15 ARG HB3 H 1 1.700 0.003 . . . . . . 15 ARG HB2 . 15025 1 94 . 1 1 15 15 ARG HG2 H 1 1.475 0.001 . . . . . . 15 ARG HG1 . 15025 1 95 . 1 1 15 15 ARG HG3 H 1 1.504 0.002 . . . . . . 15 ARG HG2 . 15025 1 96 . 1 1 15 15 ARG HD2 H 1 3.097 0.002 . . . . . . 15 ARG HD# . 15025 1 97 . 1 1 15 15 ARG HD3 H 1 3.097 0.002 . . . . . . 15 ARG HD# . 15025 1 98 . 1 1 15 15 ARG HH11 H 1 7.436 0.001 . . . . . . 15 ARG HE1# . 15025 1 99 . 1 1 15 15 ARG HH12 H 1 7.436 0.001 . . . . . . 15 ARG HE1# . 15025 1 100 . 1 1 16 16 LEU H H 1 7.776 0.002 . . . . . . 16 LEU HN . 15025 1 101 . 1 1 16 16 LEU HA H 1 4.246 0.002 . . . . . . 16 LEU HA . 15025 1 102 . 1 1 16 16 LEU HB2 H 1 1.418 0.002 . . . . . . 16 LEU HB# . 15025 1 103 . 1 1 16 16 LEU HB3 H 1 1.418 0.002 . . . . . . 16 LEU HB# . 15025 1 104 . 1 1 16 16 LEU HG H 1 1.567 0.002 . . . . . . 16 LEU HG . 15025 1 105 . 1 1 16 16 LEU HD11 H 1 0.803 0.001 . . . . . . 16 LEU HD1 . 15025 1 106 . 1 1 16 16 LEU HD12 H 1 0.803 0.001 . . . . . . 16 LEU HD1 . 15025 1 107 . 1 1 16 16 LEU HD13 H 1 0.803 0.001 . . . . . . 16 LEU HD1 . 15025 1 108 . 1 1 16 16 LEU HD21 H 1 0.844 0.003 . . . . . . 16 LEU HD2 . 15025 1 109 . 1 1 16 16 LEU HD22 H 1 0.844 0.003 . . . . . . 16 LEU HD2 . 15025 1 110 . 1 1 16 16 LEU HD23 H 1 0.844 0.003 . . . . . . 16 LEU HD2 . 15025 1 111 . 1 1 17 17 TRP H H 1 7.941 0.003 . . . . . . 17 TRP HN . 15025 1 112 . 1 1 17 17 TRP HA H 1 4.502 0.002 . . . . . . 17 TRP HA . 15025 1 113 . 1 1 17 17 TRP HB2 H 1 2.985 0.004 . . . . . . 17 TRP HB1 . 15025 1 114 . 1 1 17 17 TRP HB3 H 1 3.147 0.002 . . . . . . 17 TRP HB2 . 15025 1 115 . 1 1 17 17 TRP HD1 H 1 7.135 0.001 . . . . . . 17 TRP HD1 . 15025 1 116 . 1 1 17 17 TRP HE1 H 1 10.725 0.002 . . . . . . 17 TRP HE1 . 15025 1 117 . 1 1 17 17 TRP HE3 H 1 7.334 0.014 . . . . . . 17 TRP HE3 . 15025 1 118 . 1 1 17 17 TRP HZ2 H 1 7.553 0.002 . . . . . . 17 TRP HZ2 . 15025 1 119 . 1 1 17 17 TRP HZ3 H 1 7.050 0.019 . . . . . . 17 TRP HZ3 . 15025 1 120 . 1 1 17 17 TRP HH2 H 1 6.964 0.001 . . . . . . 17 TRP HH2 . 15025 1 121 . 1 1 18 18 ALA H H 1 7.970 0.002 . . . . . . 18 ALA HN . 15025 1 122 . 1 1 18 18 ALA HA H 1 4.244 0.002 . . . . . . 18 ALA HA . 15025 1 123 . 1 1 18 18 ALA HB1 H 1 1.216 0.002 . . . . . . 18 ALA HB . 15025 1 124 . 1 1 18 18 ALA HB2 H 1 1.216 0.002 . . . . . . 18 ALA HB . 15025 1 125 . 1 1 18 18 ALA HB3 H 1 1.216 0.002 . . . . . . 18 ALA HB . 15025 1 126 . 1 1 19 19 LEU H H 1 7.875 0.001 . . . . . . 19 LEU HN . 15025 1 127 . 1 1 19 19 LEU HB2 H 1 1.489 0.010 . . . . . . 19 LEU HB# . 15025 1 128 . 1 1 19 19 LEU HB3 H 1 1.489 0.011 . . . . . . 19 LEU HB# . 15025 1 129 . 1 1 19 19 LEU HG H 1 1.635 0.005 . . . . . . 19 LEU HG . 15025 1 130 . 1 1 19 19 LEU HD11 H 1 0.829 0.003 . . . . . . 19 LEU HD1 . 15025 1 131 . 1 1 19 19 LEU HD12 H 1 0.829 0.003 . . . . . . 19 LEU HD1 . 15025 1 132 . 1 1 19 19 LEU HD13 H 1 0.829 0.003 . . . . . . 19 LEU HD1 . 15025 1 133 . 1 1 20 20 SER H H 1 7.834 0.001 . . . . . . 20 SER HN . 15025 1 134 . 1 1 20 20 SER HA H 1 4.293 0.002 . . . . . . 20 SER HA . 15025 1 135 . 1 1 20 20 SER HB2 H 1 3.592 0.002 . . . . . . 20 SER HB1 . 15025 1 136 . 1 1 20 20 SER HB3 H 1 3.643 0.002 . . . . . . 20 SER HB2 . 15025 1 137 . 1 1 21 21 LEU H H 1 7.880 0.002 . . . . . . 21 LEU HN . 15025 1 138 . 1 1 21 21 LEU HB2 H 1 1.489 0.002 . . . . . . 21 LEU HB# . 15025 1 139 . 1 1 21 21 LEU HB3 H 1 1.489 0.002 . . . . . . 21 LEU HB# . 15025 1 140 . 1 1 21 21 LEU HG H 1 1.635 0.003 . . . . . . 21 LEU HG . 15025 1 141 . 1 1 21 21 LEU HD11 H 1 0.842 0.004 . . . . . . 21 LEU HD1 . 15025 1 142 . 1 1 21 21 LEU HD12 H 1 0.842 0.004 . . . . . . 21 LEU HD1 . 15025 1 143 . 1 1 21 21 LEU HD13 H 1 0.842 0.004 . . . . . . 21 LEU HD1 . 15025 1 144 . 1 1 22 22 ALA H H 1 7.895 0.001 . . . . . . 22 ALA HN . 15025 1 145 . 1 1 22 22 ALA HA H 1 4.190 0.002 . . . . . . 22 ALA HA . 15025 1 146 . 1 1 22 22 ALA HB1 H 1 1.203 0.006 . . . . . . 22 ALA HB . 15025 1 147 . 1 1 22 22 ALA HB2 H 1 1.203 0.006 . . . . . . 22 ALA HB . 15025 1 148 . 1 1 22 22 ALA HB3 H 1 1.203 0.006 . . . . . . 22 ALA HB . 15025 1 149 . 1 1 23 23 HIS H H 1 8.176 0.002 . . . . . . 23 HIS HN . 15025 1 150 . 1 1 23 23 HIS HA H 1 4.569 0.001 . . . . . . 23 HIS HA . 15025 1 151 . 1 1 23 23 HIS HB2 H 1 2.482 0.003 . . . . . . 23 HIS HB1 . 15025 1 152 . 1 1 23 23 HIS HB3 H 1 2.578 0.003 . . . . . . 23 HIS HB2 . 15025 1 153 . 1 1 23 23 HIS HD2 H 1 6.906 0.001 . . . . . . 23 HIS HD2 . 15025 1 154 . 1 1 23 23 HIS HE1 H 1 7.392 0.001 . . . . . . 23 HIS HE1 . 15025 1 155 . 1 1 24 24 ALA H H 1 7.948 0.002 . . . . . . 24 ALA HN . 15025 1 156 . 1 1 24 24 ALA HA H 1 4.299 0.003 . . . . . . 24 ALA HA . 15025 1 157 . 1 1 24 24 ALA HB1 H 1 1.249 0.002 . . . . . . 24 ALA HB . 15025 1 158 . 1 1 24 24 ALA HB2 H 1 1.249 0.002 . . . . . . 24 ALA HB . 15025 1 159 . 1 1 24 24 ALA HB3 H 1 1.249 0.002 . . . . . . 24 ALA HB . 15025 1 160 . 1 1 25 25 GLN H H 1 8.293 0.002 . . . . . . 25 GLN HN . 15025 1 161 . 1 1 25 25 GLN HA H 1 4.208 0.001 . . . . . . 25 GLN HA . 15025 1 162 . 1 1 25 25 GLN HB2 H 1 1.808 0.001 . . . . . . 25 GLN HB1 . 15025 1 163 . 1 1 25 25 GLN HB3 H 1 1.978 0.002 . . . . . . 25 GLN HB2 . 15025 1 164 . 1 1 25 25 GLN HG2 H 1 2.160 0.003 . . . . . . 25 GLN HG# . 15025 1 165 . 1 1 25 25 GLN HG3 H 1 2.160 0.003 . . . . . . 25 GLN HG# . 15025 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list _Spectral_peak_list.Entry_ID 15025 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 1 7.136 10.726 1 U 3.58e+06 0 e 0 0 0 2 7.326 10.725 1 U 8.35e+05 0 e 0 0 0 3 7.942 10.724 1 U 7.25e+04 0 e 0 91 92 4 7.056 7.328 1 U -8.68e+05 0 e 0 86 87 5 6.965 7.325 1 U 5.04e+05 0 e 0 85 87 6 6.965 7.057 1 U 2.9e+06 0 e 0 85 86 7 6.964 7.553 1 U 2.61e+06 0 e 0 85 84 8 4.502 7.553 1 U 2.74e+05 0 e 0 0 0 9 2.985 7.557 1 U 3.62e+05 0 e 0 0 0 10 2.985 7.549 1 U 4.01e+05 0 e 0 0 0 11 2.986 7.552 1 U 3.05e+05 0 e 0 0 0 12 3.148 7.551 1 U 3.41e+05 0 e 0 0 0 13 4.502 7.135 1 U 6.83e+05 0 e 0 88 83 14 2.985 7.135 1 U 7.68e+05 0 e 0 89 83 15 3.147 7.135 1 U 6.23e+05 0 e 0 90 83 16 3.147 4.503 1 U 1.09e+06 0 e 0 90 88 17 2.985 4.503 1 U 9.45e+05 0 e 0 89 88 18 2.979 7.945 1 U 1.85e+06 0 e 0 89 91 19 3.147 7.940 1 U 8.22e+05 0 e 0 0 0 20 7.136 7.940 1 U 3.77e+05 0 e 0 83 91 21 7.778 7.993 1 U 1.03e+06 0 e 0 82 75 22 4.399 7.993 1 U 1.72e+05 0 e 0 55 75 23 3.098 7.993 1 U 2.34e+05 0 e 0 72 75 24 3.147 7.970 1 U 6.18e+05 0 e 0 90 95 25 1.699 7.993 1 U 8.28e+05 0 e 0 71 75 26 1.557 7.993 1 U 1.13e+06 0 e 0 70 75 27 1.434 7.992 1 U 6.84e+05 0 e 0 61 75 28 0.873 7.993 1 U 2.8e+05 0 e 0 65 75 29 0.832 7.993 1 U 4.84e+05 0 e 0 64 75 30 0.845 1.416 1 U 2.72e+06 0 e 0 80 78 31 4.243 7.994 1 U 1.28e+06 0 e 0 68 75 32 4.271 7.993 1 U 3.37e+06 0 e 0 0 0 33 7.436 7.994 1 U 7.91e+04 0 e 0 76 75 34 4.243 7.437 1 U 1.34e+05 0 e 0 68 76 35 3.098 7.437 1 U 1.88e+06 0 e 0 72 76 36 1.700 7.438 1 U 2.71e+05 0 e 0 71 76 37 1.555 7.437 1 U 2.64e+05 0 e 0 70 76 38 1.503 7.437 1 U 4.1e+05 0 e 0 74 76 39 1.474 7.437 1 U 3.91e+05 0 e 0 73 76 40 3.098 4.244 1 U 6.89e+05 0 e 0 72 68 41 1.700 4.244 1 U 1.07e+06 0 e 0 71 68 42 1.699 3.097 1 U 6.62e+05 0 e 0 71 72 43 1.556 3.099 1 U 6.93e+05 0 e 0 70 72 44 1.504 3.095 1 U 1.17e+06 0 e 0 74 72 45 1.473 3.095 1 U 1.27e+06 0 e 0 73 72 46 1.557 1.697 1 U 3.2e+06 0 e 0 70 71 47 1.506 1.696 1 U 7.47e+05 0 e 0 74 69 48 1.477 1.696 1 U 7.44e+05 0 e 0 73 69 49 1.418 7.774 1 U 2.34e+06 0 e 0 78 82 50 1.566 7.774 1 U 1.13e+06 0 e 0 81 82 51 1.417 4.245 1 U 2.36e+06 0 e 0 78 77 52 0.840 7.776 1 U 7.59e+05 0 e 0 80 82 53 0.803 7.774 1 U 4.48e+05 0 e 0 79 82 54 0.803 1.569 1 U 1.57e+06 0 e 0 79 81 55 0.847 1.569 1 U 1.57e+06 0 e 0 80 81 56 0.802 1.416 1 U 1.77e+06 0 e 0 79 78 57 1.419 1.569 1 U 2.14e+06 0 e 0 78 81 58 0.802 4.245 1 U 2.13e+06 0 e 0 79 77 59 0.844 4.245 1 U 8.39e+05 0 e 0 80 77 60 4.142 8.438 1 U 4.51e+05 0 e 0 14 21 61 1.465 8.438 1 U 3.49e+05 0 e 0 15 21 62 1.651 4.142 1 U 1.4e+05 0 e 0 20 14 63 1.511 4.138 1 U 2.7e+05 0 e 0 17 14 64 1.461 4.143 1 U 6.29e+05 0 e 0 15 14 65 0.915 4.140 1 U 1.94e+05 0 e 0 19 14 66 0.853 8.437 1 U 1.39e+05 0 e 0 18 21 67 0.915 1.516 1 U 3.52e+05 0 e 0 19 17 68 0.915 1.467 1 U 3.66e+05 0 e 0 19 15 69 0.917 1.651 1 U 4.99e+05 0 e 0 18 20 70 0.852 1.650 1 U 1.29e+06 0 e 0 18 20 71 0.852 0.916 1 U 1.38e+06 0 e 0 18 19 72 0.852 0.912 1 U 1.51e+06 0 e 0 0 0 73 2.539 2.650 1 U 1.09e+05 0 e 0 39 40 74 3.995 7.832 1 U 6.01e+05 0 e 0 45 47 75 4.201 7.833 1 U 9.11e+05 0 e 0 44 47 76 3.995 4.199 1 U 1.44e+06 0 e 0 45 44 77 1.999 4.217 1 U 7.08e+05 0 e 0 31 30 78 0.838 4.218 1 U 9.23e+05 0 e 0 33 30 79 0.813 4.218 1 U 5.88e+05 0 e 0 32 30 80 3.589 4.288 1 U 2e+06 0 e 0 36 35 81 4.243 7.971 1 U 1.55e+06 0 e 0 93 95 82 1.215 7.970 1 U 3.36e+06 0 e 0 94 95 83 4.289 7.832 1 U 3.88e+06 0 e 0 35 47 84 2.744 4.396 1 U 9.86e+05 0 e 0 56 55 85 2.948 4.397 1 U 1.3e+06 0 e 0 57 55 86 2.805 4.629 1 U 5.84e+05 0 e 0 27 26 87 2.982 4.627 1 U 1.27e+04 0 e 0 28 26 88 2.806 2.983 1 U 1.23e+06 0 e 0 27 28 89 3.014 4.514 1 U 6.14e+05 0 e 0 11 10 90 3.177 4.514 1 U 5.05e+05 0 e 0 12 10 91 2.538 4.511 1 U 3.68e+05 0 e 0 39 38 92 2.649 4.509 1 U 5.21e+05 0 e 0 40 38 93 2.645 7.357 1 U 1.98e+05 0 e 0 40 42 94 2.583 7.392 1 U 1.79e+05 0 e 0 113 115 95 2.542 7.357 1 U 2.7e+05 0 e 0 39 42 96 2.483 7.391 1 U 2.14e+05 0 e 0 112 115 97 2.645 6.839 1 U 1.47e+05 0 e 0 40 41 98 2.542 6.839 1 U 2.13e+05 0 e 0 39 41 99 2.482 6.906 1 U 1.5e+05 0 e 0 112 114 100 4.513 7.357 1 U 6.4e+04 0 e 0 38 42 101 4.512 6.839 1 U 4.2e+04 0 e 0 38 41 102 6.840 7.357 1 U 1.09e+07 0 e 0 41 42 103 6.839 8.084 1 U 3.22e+04 0 e 0 41 43 104 2.578 6.907 1 U 1.16e+05 0 e 0 113 114 105 2.482 8.176 1 U 3.26e+05 0 e 0 112 116 106 2.580 8.177 1 U 2.59e+05 0 e 0 113 116 107 4.567 6.906 1 U 3.02e+04 0 e 0 111 114 108 6.907 7.391 1 U 9.81e+06 0 e 0 114 115 109 7.393 8.180 1 U 3.63e+04 0 e 0 115 116 110 7.393 8.171 1 U 3.32e+04 0 e 0 0 0 111 2.482 2.575 1 U 2.42e+06 0 e 0 112 113 112 3.533 7.900 1 U 7.73e+05 0 e 0 52 54 113 3.575 7.900 1 U 8.9e+05 0 e 0 53 54 114 3.533 4.261 1 U 1.07e+06 0 e 0 52 51 115 3.533 3.574 1 U 6.45e+06 0 e 0 52 53 116 3.592 4.293 1 U 2.35e+06 0 e 0 101 100 117 3.593 3.646 1 U 1.01e+06 0 e 0 101 102 118 4.267 4.397 1 U 2.91e+05 0 e 0 51 55 119 1.201 7.892 1 U 2.91e+06 0 e 0 109 110 120 1.201 4.188 1 U 3.53e+06 0 e 0 109 108 121 4.190 7.894 1 U 1.12e+06 0 e 0 108 110 122 1.226 8.138 1 U 1.69e+06 0 e 0 49 50 123 1.226 4.330 1 U 2.98e+06 0 e 0 49 48 124 1.044 4.199 1 U 1.92e+06 0 e 0 46 44 125 1.044 3.994 1 U 3.05e+06 0 e 0 46 45 126 1.044 7.833 1 U 1.01e+06 0 e 0 46 47 127 1.225 3.994 1 U 1.86e+05 0 e 0 49 45 128 1.252 4.300 1 U 2.06e+06 0 e 0 118 117 129 1.250 7.947 1 U 1.8e+06 0 e 0 118 119 130 4.294 7.945 1 U 8.25e+05 0 e 0 117 119 131 1.651 8.662 1 U 1.89e+04 0 e 0 20 13 132 4.516 8.026 1 U 7.94e+04 0 e 0 10 37 133 4.144 4.513 1 U 1.47e+05 0 e 0 14 10 134 2.004 4.518 1 U 6.77e+04 0 e 0 31 10 135 1.466 4.513 1 U 9.61e+04 0 e 0 15 10 136 1.514 4.513 1 U 1.32e+05 0 e 0 17 10 137 1.650 4.513 1 U 6.32e+04 0 e 0 66 10 138 0.915 4.514 1 U 6.08e+04 0 e 0 19 10 139 3.180 4.630 1 U 4.27e+04 0 e 0 12 26 140 3.014 8.083 1 U 5.03e+04 0 e 0 11 43 141 3.178 8.084 1 U 3.5e+04 0 e 0 12 43 142 3.644 7.937 1 U 3.45e+04 0 e 0 102 91 143 1.700 7.939 1 U 1.38e+05 0 e 0 71 91 144 1.419 7.939 1 U 1.52e+06 0 e 0 78 91 145 1.567 7.940 1 U 2.86e+05 0 e 0 81 91 146 4.502 7.970 1 U 2.79e+06 0 e 0 88 95 147 4.501 7.875 1 U 1.93e+05 0 e 0 88 99 148 4.247 4.499 1 U 3.12e+05 0 e 0 77 88 149 1.418 4.503 1 U 1.76e+05 0 e 0 78 88 150 1.215 4.503 1 U 3.79e+05 0 e 0 94 88 151 3.644 4.504 1 U 9.42e+04 0 e 0 102 88 152 2.984 7.969 1 U 5.81e+05 0 e 0 89 95 153 2.984 7.774 1 U 9.22e+04 0 e 0 89 82 154 3.147 7.774 1 U 6.91e+04 0 e 0 90 82 155 2.984 4.245 1 U 2.01e+05 0 e 0 89 68 156 3.146 4.244 1 U 1.51e+05 0 e 0 90 68 157 1.491 2.978 1 U 8.34e+04 0 e 0 63 89 158 1.215 3.143 1 U 1.47e+05 0 e 0 94 90 159 4.206 8.289 1 U 5.06e+05 0 e 0 120 124 160 1.808 2.159 1 U 9.61e+04 0 e 0 121 123 161 1.981 2.165 1 U 2.05e+06 0 e 0 122 123 162 7.061 10.723 1 U 6.15e+04 0 e 0 86 92 163 7.135 7.777 1 U 8.19e+04 0 e 0 83 82 164 7.135 7.969 1 U 1.6e+05 0 e 0 83 95 165 4.247 7.135 1 U 3.19e+05 0 e 0 77 83 166 4.263 7.134 1 U 2.07e+05 0 e 0 51 83 167 3.097 7.134 1 U 1.18e+05 0 e 0 72 83 168 1.694 7.133 1 U 7.23e+04 0 e 0 69 83 169 1.616 7.134 1 U 5.99e+04 0 e 0 0 0 170 1.417 7.135 1 U 3.7e+05 0 e 0 78 83 171 1.488 7.135 1 U 1.39e+05 0 e 0 63 83 172 1.561 7.133 1 U 1.02e+05 0 e 0 0 0 173 1.215 7.135 1 U 2.23e+05 0 e 0 94 83 174 0.873 7.135 1 U 1.16e+05 0 e 0 65 83 175 0.843 7.135 1 U 2.45e+05 0 e 0 18 83 176 0.802 7.135 1 U 1.39e+05 0 e 0 79 83 177 4.251 7.557 1 U 1.66e+05 0 e 0 68 84 178 4.251 7.548 1 U 1.68e+05 0 e 0 0 0 179 1.493 7.552 1 U 4.52e+04 0 e 0 63 84 180 0.804 10.724 1 U 5.65e+04 0 e 0 79 92 181 1.215 10.723 1 U 6.15e+04 0 e 0 94 92 182 1.488 10.725 1 U 7.09e+04 0 e 0 16 92 183 1.415 10.724 1 U 8.27e+04 0 e 0 78 92 184 3.097 10.723 1 U 5.28e+04 0 e 0 72 92 185 4.246 10.726 1 U 5.78e+04 0 e 0 77 92 186 3.532 7.994 1 U 5.46e+04 0 e 0 52 75 187 3.579 7.998 1 U 5.14e+04 0 e 0 53 75 188 2.947 7.993 1 U 9.23e+04 0 e 0 57 75 189 2.743 7.993 1 U 6.46e+04 0 e 0 56 75 190 1.495 7.993 1 U 8.62e+05 0 e 0 63 75 191 4.244 6.963 1 U 4.48e+04 0 e 0 68 85 192 1.561 4.244 1 U 1.35e+06 0 e 0 70 68 193 1.489 4.244 1 U 1.21e+06 0 e 0 16 93 194 1.215 4.243 1 U 3.48e+06 0 e 0 94 93 195 1.697 4.396 1 U 2.73e+04 0 e 0 71 55 196 1.700 7.902 1 U 4.45e+04 0 e 0 71 54 197 1.556 10.725 1 U 4.39e+04 0 e 0 70 92 198 1.705 10.724 1 U 3.28e+04 0 e 0 71 92 199 3.100 3.574 1 U 5.69e+04 0 e 0 72 53 200 3.097 7.774 1 U 2.1e+05 0 e 0 72 82 201 3.098 7.899 1 U 8.61e+04 0 e 0 72 54 202 3.145 10.725 1 U 5.25e+04 0 e 0 90 92 203 3.998 7.859 1 U 5.27e+04 0 e 0 45 60 204 3.575 7.861 1 U 5.06e+05 0 e 0 53 60 205 3.101 7.860 1 U 5.71e+04 0 e 0 72 60 206 4.399 7.282 1 U 3.36e+04 0 e 0 0 0 207 4.397 7.435 1 U 1.97e+04 0 e 0 55 76 208 1.217 7.436 1 U 5.42e+04 0 e 0 94 76 209 0.874 7.434 1 U 3.88e+04 0 e 0 65 76 210 4.400 7.780 1 U 1.14e+05 0 e 0 55 82 211 4.398 7.929 1 U 2.17e+06 0 e 0 55 67 212 3.576 4.398 1 U 6.38e+04 0 e 0 53 55 213 3.534 4.393 1 U 5.27e+04 0 e 0 52 55 214 1.420 4.396 1 U 2.58e+05 0 e 0 78 55 215 1.492 4.397 1 U 1.93e+05 0 e 0 63 55 216 1.599 4.396 1 U 1.36e+05 0 e 0 66 55 217 1.225 4.395 1 U 8.05e+04 0 e 0 49 55 218 2.749 3.573 1 U 4.58e+04 0 e 0 56 53 219 2.743 4.267 1 U 2e+05 0 e 0 56 51 220 2.745 4.199 1 U 6e+04 0 e 0 56 44 221 2.950 4.266 1 U 1.72e+05 0 e 0 57 51 222 2.744 7.929 1 U 5.09e+05 0 e 0 56 67 223 1.599 2.741 1 U 4.39e+04 0 e 0 66 56 224 1.491 2.743 1 U 5.46e+04 0 e 0 63 56 225 1.422 2.744 1 U 4.59e+04 0 e 0 78 56 226 1.495 2.956 1 U 7.87e+04 0 e 0 63 57 227 1.227 2.743 1 U 4.09e+04 0 e 0 49 56 228 0.802 2.741 1 U 3.57e+04 0 e 0 79 56 229 0.834 2.743 1 U 9.13e+04 0 e 0 64 56 230 0.872 2.744 1 U 4.23e+04 0 e 0 65 56 231 1.044 2.959 1 U 8.76e+04 0 e 0 46 57 232 1.045 2.738 1 U 2.94e+04 0 e 0 46 56 233 3.593 7.972 1 U 4.4e+05 0 e 0 101 95 234 1.418 7.970 1 U 3.18e+05 0 e 0 78 95 235 1.216 1.415 1 U 1.24e+05 0 e 0 94 78 236 1.214 1.488 1 U 2.34e+05 0 e 0 94 63 237 1.218 1.562 1 U 7.39e+04 0 e 0 94 70 238 1.219 1.695 1 U 3.94e+04 0 e 0 94 71 239 1.215 2.983 1 U 1.38e+05 0 e 0 94 89 240 1.207 3.642 1 U 9.06e+04 0 e 0 109 102 241 1.214 6.964 1 U 5.74e+04 0 e 0 94 85 242 1.218 7.323 1 U 2.77e+04 0 e 0 0 0 243 1.212 7.332 1 U 2.71e+04 0 e 0 0 0 244 3.994 4.327 1 U 4.84e+04 0 e 0 45 48 245 3.996 4.655 1 U 6.6e+04 0 e 0 45 22 246 3.996 7.899 1 U 1.08e+05 0 e 0 45 54 247 3.995 8.138 1 U 4.46e+05 0 e 0 45 50 248 3.579 3.993 1 U 3.47e+04 0 e 0 53 45 249 3.537 3.992 1 U 1.85e+04 0 e 0 52 45 250 2.744 3.992 1 U 2.47e+04 0 e 0 56 45 251 4.201 4.330 1 U 9.35e+04 0 e 0 44 48 252 4.201 4.654 1 U 1.29e+05 0 e 0 44 22 253 4.201 8.138 1 U 1.76e+06 0 e 0 44 50 254 3.583 4.199 1 U 1.28e+05 0 e 0 36 44 255 2.963 4.196 1 U 1.26e+05 0 e 0 57 44 256 1.978 4.198 1 U 3.42e+05 0 e 0 0 0 257 0.840 4.199 1 U 9.62e+05 0 e 0 33 44 258 0.841 4.514 1 U 1.66e+05 0 e 0 33 10 259 0.842 4.507 1 U 1.75e+05 0 e 0 64 88 260 0.813 4.508 1 U 1.77e+05 0 e 0 32 38 261 2.804 4.511 1 U 3.39e+04 0 e 0 27 38 262 4.520 8.604 1 U 3.79e+04 0 e 0 10 29 263 2.541 4.139 1 U 2.33e+04 0 e 0 39 14 264 2.540 8.443 1 U 3.26e+04 0 e 0 39 21 265 2.650 4.139 1 U 2.59e+04 0 e 0 40 14 266 4.287 7.662 1 U 4.54e+04 0 e 0 35 34 267 7.667 8.077 1 U 3.11e+04 0 e 0 34 25 268 4.218 4.518 1 U 5.29e+04 0 e 0 30 10 269 3.590 4.218 1 U 1.48e+05 0 e 0 36 30 270 2.001 3.586 1 U 5.2e+04 0 e 0 31 36 271 2.007 4.294 1 U 6.67e+04 0 e 0 31 35 272 1.044 7.900 1 U 1.81e+05 0 e 0 46 54 273 7.836 8.030 1 U 3.63e+04 0 e 0 47 37 274 4.294 4.653 1 U 9.89e+04 0 e 0 35 22 275 1.491 3.589 1 U 1.04e+05 0 e 0 62 101 276 1.224 3.587 1 U 1.59e+05 0 e 0 49 36 277 1.045 3.588 1 U 1.52e+05 0 e 0 46 36 278 0.838 3.589 1 U 1.7e+05 0 e 0 33 36 279 3.641 7.136 1 U 3.55e+04 0 e 0 102 83 280 3.648 7.557 1 U 3.09e+04 0 e 0 102 84 281 3.643 7.879 1 U 4.16e+05 0 e 0 102 107 282 3.643 7.873 1 U 4.3e+05 0 e 0 102 99 283 1.489 3.642 1 U 8.59e+04 0 e 0 63 102 284 0.833 3.643 1 U 5.59e+04 0 e 0 64 102 285 1.225 7.901 1 U 1.68e+06 0 e 0 49 54 286 4.330 7.900 1 U 2.91e+06 0 e 0 48 54 287 7.000 7.903 1 U 8.52e+04 0 e 0 58 54 288 7.902 8.137 1 U 4.91e+05 0 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0 e 0 31 43 338 2.002 8.028 1 U 7.25e+05 0 e 0 31 37 339 1.808 8.293 1 U 9.42e+05 0 e 0 121 124 340 1.652 8.084 1 U 1.07e+05 0 e 0 20 43 341 1.515 8.080 1 U 4.41e+05 0 e 0 17 43 342 1.464 8.081 1 U 3.48e+05 0 e 0 15 43 343 0.916 8.082 1 U 1.61e+05 0 e 0 19 43 344 0.815 8.079 1 U 9.31e+04 0 e 0 32 43 345 0.814 8.028 1 U 5.43e+05 0 e 0 32 37 346 0.838 8.030 1 U 7.04e+05 0 e 0 33 37 347 0.814 7.667 1 U 1.47e+06 0 e 0 32 34 348 0.838 7.669 1 U 5.1e+05 0 e 0 33 34 349 1.044 7.859 1 U 1.76e+05 0 e 0 46 60 350 1.217 7.835 1 U 1.06e+06 0 e 0 109 103 351 1.216 7.777 1 U 2.3e+05 0 e 0 94 82 352 1.700 7.777 1 U 1.04e+06 0 e 0 71 82 353 2.002 7.668 1 U 5.91e+05 0 e 0 31 34 354 2.483 7.894 1 U 2.43e+05 0 e 0 112 110 355 2.577 7.896 1 U 2.55e+05 0 e 0 113 110 356 2.743 7.864 1 U 2.23e+06 0 e 0 56 60 357 2.948 7.864 1 U 1.54e+06 0 e 0 57 60 358 3.088 7.670 1 U 6.19e+05 0 e 0 23 34 359 3.176 7.672 1 U 4.11e+04 0 e 0 12 34 360 3.592 7.835 1 U 1.92e+06 0 e 0 101 103 361 3.643 7.835 1 U 1.67e+06 0 e 0 102 103 362 3.534 7.864 1 U 8.58e+05 0 e 0 52 60 363 3.590 7.669 1 U 6.43e+04 0 e 0 36 34 364 4.189 7.944 1 U 1.97e+06 0 e 0 51 91 365 4.399 7.864 1 U 1.94e+06 0 e 0 55 60 366 4.218 7.666 1 U 6.82e+05 0 e 0 30 34 367 4.267 7.866 1 U 6.37e+06 0 e 0 51 60 368 4.518 7.668 1 U 1.83e+06 0 e 0 10 34 369 4.569 7.895 1 U 2.05e+06 0 e 0 111 110 370 6.622 7.864 1 U 1.17e+05 0 e 0 59 60 371 6.999 7.864 1 U 9.15e+05 0 e 0 58 60 372 7.553 7.945 1 U 3.62e+05 0 e 0 84 91 373 7.552 7.974 1 U 3.75e+05 0 e 0 84 95 374 7.773 7.895 1 U 1.53e+06 0 e 0 82 54 375 7.773 7.969 1 U 1.41e+06 0 e 0 82 95 376 1.418 7.553 1 U 2.31e+05 0 e 0 78 84 377 3.092 7.554 1 U 5.9e+04 0 e 0 72 84 378 3.097 7.324 1 U 1.41e+05 0 e 0 72 87 379 3.147 7.557 1 U 4.04e+05 0 e 0 0 0 380 4.502 7.553 1 U 7.62e+05 0 e 0 0 0 381 4.570 7.392 1 U 6.13e+04 0 e 0 111 115 382 7.052 7.552 1 U 3.63e+05 0 e 0 86 84 383 1.045 6.999 1 U 2.02e+05 0 e 0 46 58 384 1.043 6.619 1 U 1.27e+05 0 e 0 46 59 385 1.226 7.000 1 U 3.6e+05 0 e 0 49 58 386 1.225 6.620 1 U 3.2e+05 0 e 0 49 59 387 1.422 7.000 1 U 1.51e+05 0 e 0 78 58 388 1.501 6.999 1 U 1.96e+05 0 e 0 74 58 389 1.708 6.996 1 U 6.11e+04 0 e 0 71 58 390 2.743 6.999 1 U 1.93e+06 0 e 0 56 58 391 2.742 6.620 1 U 2.33e+05 0 e 0 56 59 392 2.949 6.999 1 U 1.95e+06 0 e 0 57 58 393 2.945 6.620 1 U 2.24e+05 0 e 0 57 59 394 3.099 6.998 1 U 2.62e+05 0 e 0 72 58 395 3.100 6.623 1 U 1.47e+05 0 e 0 72 59 396 3.533 7.000 1 U 1.49e+05 0 e 0 52 58 397 3.575 7.000 1 U 2.57e+05 0 e 0 53 86 398 3.534 6.620 1 U 6.41e+04 0 e 0 52 59 399 3.579 6.619 1 U 1.01e+05 0 e 0 53 59 400 4.202 7.000 1 U 1.47e+05 0 e 0 44 58 401 4.267 6.999 1 U 5.17e+05 0 e 0 51 58 402 4.327 6.999 1 U 1.04e+05 0 e 0 48 58 403 4.398 6.999 1 U 1.2e+06 0 e 0 55 58 404 4.399 6.621 1 U 1.69e+05 0 e 0 55 59 405 4.265 6.619 1 U 1.5e+05 0 e 0 51 59 406 4.201 6.618 1 U 5.64e+04 0 e 0 44 59 407 4.329 6.623 1 U 6.02e+04 0 e 0 48 59 408 6.621 7.000 1 U 9.77e+06 0 e 0 59 58 409 1.491 4.565 1 U 1.01e+05 0 e 0 0 0 410 1.805 4.293 1 U 1.24e+05 0 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105 107 435 0.874 7.970 1 U 1.31e+05 0 e 0 65 95 436 0.803 7.992 1 U 1.05e+05 0 e 0 79 75 437 0.839 8.125 1 U 1.81e+05 0 e 0 33 25 438 0.821 8.124 1 U 1.07e+05 0 e 0 32 25 439 0.856 8.176 1 U 1.94e+05 0 e 0 65 116 440 0.887 8.175 1 U 1.33e+05 0 e 0 19 116 441 0.917 8.665 1 U 2.19e+04 0 e 0 19 13 442 0.854 8.660 1 U 5.24e+04 0 e 0 18 13 443 0.850 10.724 1 U 1.44e+05 0 e 0 80 92 444 0.831 10.725 1 U 1.28e+05 0 e 0 64 92 445 0.915 8.440 1 U 2.38e+05 0 e 0 19 21 446 0.857 8.295 1 U 5.23e+04 0 e 0 65 124 447 0.852 8.081 1 U 1.79e+05 0 e 0 18 43 448 0.841 7.968 1 U 4.91e+05 0 e 0 18 95 449 0.802 7.971 1 U 1.07e+05 0 e 0 79 95 450 0.832 7.930 1 U 4.66e+05 0 e 0 64 67 451 0.871 7.779 1 U 1.56e+05 0 e 0 0 0 452 0.870 7.773 1 U 1.44e+05 0 e 0 0 0 453 0.830 7.774 1 U 1.43e+06 0 e 0 0 0 454 0.802 7.551 1 U 6.56e+04 0 e 0 79 84 455 0.834 7.557 1 U 1.4e+05 0 e 0 64 84 456 0.873 7.552 1 U 1.95e+05 0 e 0 65 84 457 0.813 7.404 1 U 2.08e+05 0 e 0 32 24 458 0.839 7.404 1 U 1.41e+05 0 e 0 33 24 459 0.873 7.058 1 U 2.75e+04 0 e 0 65 86 460 0.875 7.002 1 U 2.08e+05 0 e 0 65 58 461 0.844 7.057 1 U 3.48e+04 0 e 0 80 86 462 0.834 7.058 1 U 3.33e+04 0 e 0 64 86 463 0.803 7.000 1 U 1.54e+05 0 e 0 79 58 464 0.834 7.000 1 U 5.22e+05 0 e 0 64 58 465 0.842 6.964 1 U 8.64e+04 0 e 0 18 85 466 0.873 6.965 1 U 6.48e+04 0 e 0 65 85 467 0.872 6.621 1 U 1.3e+05 0 e 0 65 59 468 0.834 6.620 1 U 3.14e+05 0 e 0 64 59 469 0.803 6.621 1 U 1.02e+05 0 e 0 79 59 470 0.839 4.656 1 U 7.8e+04 0 e 0 33 22 471 0.829 4.568 1 U 1e+05 0 e 0 97 111 472 0.814 4.517 1 U 2.22e+05 0 e 0 32 10 473 0.872 4.501 1 U 1.09e+05 0 e 0 65 88 474 0.842 4.397 1 U 1.99e+05 0 e 0 80 55 475 0.872 4.394 1 U 9.59e+04 0 e 0 65 55 476 0.803 4.398 1 U 9.66e+04 0 e 0 79 55 477 0.874 4.245 1 U 4e+05 0 e 0 65 68 478 0.838 4.209 1 U 9.74e+05 0 e 0 64 120 479 0.853 4.142 1 U 1.38e+06 0 e 0 18 14 480 0.813 4.142 1 U 1.25e+05 0 e 0 32 14 481 0.872 3.991 1 U 3.79e+04 0 e 0 65 45 482 0.870 3.576 1 U 6.38e+04 0 e 0 65 53 483 0.878 3.533 1 U 6.54e+04 0 e 0 65 53 484 0.803 3.148 1 U 6.54e+04 0 e 0 79 90 485 0.874 3.148 1 U 1.29e+05 0 e 0 65 90 486 0.840 3.150 1 U 1.85e+05 0 e 0 18 90 487 0.875 3.099 1 U 1.11e+05 0 e 0 65 72 488 0.839 3.097 1 U 3.63e+05 0 e 0 80 72 489 0.874 2.992 1 U 1.24e+05 0 e 0 65 89 490 0.803 2.990 1 U 6.97e+04 0 e 0 79 89 491 0.852 2.803 1 U 7.49e+04 0 e 0 18 27 492 0.916 2.805 1 U 2.71e+04 0 e 0 19 27 493 0.914 2.640 1 U 1.77e+04 0 e 0 19 40 494 0.802 1.697 1 U 4.73e+04 0 e 0 79 69 495 0.846 1.701 1 U 6.35e+04 0 e 0 80 71 496 0.877 1.700 1 U 7.26e+04 0 e 0 65 71 497 0.831 7.898 1 U 3.63e+05 0 e 0 64 54 498 0.830 7.891 1 U 3.69e+05 0 e 0 0 0 499 0.848 1.641 1 U 1.68e+06 0 e 0 0 0 500 0.880 1.641 1 U 1.22e+06 0 e 0 19 66 501 0.831 1.608 1 U 2.11e+06 0 e 0 64 66 502 0.875 1.597 1 U 2.8e+06 0 e 0 65 66 503 0.876 1.489 1 U 3.54e+06 0 e 0 65 63 504 0.845 1.489 1 U 2.13e+06 0 e 0 80 0 505 0.802 1.487 1 U 2.38e+05 0 e 0 79 0 506 0.915 1.460 1 U 3.66e+05 0 e 0 0 0 507 0.856 1.466 1 U 1.15e+06 0 e 0 18 15 508 0.873 1.432 1 U 1.24e+06 0 e 0 65 61 509 0.829 1.245 1 U 7.18e+04 0 e 0 64 118 510 0.801 1.221 1 U 6.02e+04 0 e 0 79 94 511 0.841 1.220 1 U 3.15e+05 0 e 0 18 94 512 0.842 1.209 1 U 2.3e+05 0 e 0 0 0 513 0.841 1.198 1 U 1.71e+05 0 e 0 18 109 514 0.835 1.229 1 U 1.24e+05 0 e 0 64 49 515 0.875 1.219 1 U 1.83e+05 0 e 0 19 94 516 0.873 1.229 1 U 5.12e+04 0 e 0 65 49 517 0.852 1.245 1 U 5.66e+04 0 e 0 65 118 518 0.873 1.040 1 U 2.17e+05 0 e 0 65 46 519 0.837 1.039 1 U 1.96e+05 0 e 0 33 46 520 0.857 8.609 1 U 3.82e+04 0 e 0 18 29 521 0.802 7.939 1 U 4.63e+05 0 e 0 79 91 522 0.802 7.945 1 U 4.24e+05 0 e 0 79 91 523 0.833 1.432 1 U 1.2e+06 0 e 0 64 61 524 0.851 3.643 1 U 4.42e+04 0 e 0 65 102 525 0.875 3.642 1 U 2.61e+04 0 e 0 19 102 526 0.835 3.535 1 U 1.57e+05 0 e 0 64 52 527 1.213 7.883 1 U 1.73e+06 0 e 0 94 107 528 1.214 7.876 1 U 1.8e+06 0 e 0 94 67 529 1.489 7.881 1 U 3.03e+06 0 e 0 104 107 530 1.489 7.876 1 U 3.24e+06 0 e 0 96 99 531 1.635 7.881 1 U 8.2e+05 0 e 0 106 107 532 1.635 7.876 1 U 8.63e+05 0 e 0 98 99 533 3.147 7.882 1 U 8.71e+04 0 e 0 90 107 534 3.147 7.876 1 U 9.5e+04 0 e 0 90 99 535 4.292 7.879 1 U 3.66e+06 0 e 0 100 107 536 4.291 7.874 1 U 3.61e+06 0 e 0 100 99 537 4.502 7.881 1 U 1.71e+05 0 e 0 88 107 538 7.136 7.876 1 U 5.94e+04 0 e 0 83 99 539 7.880 7.970 1 U 1.32e+06 0 e 0 21 95 540 1.248 4.292 1 U 1.94e+06 0 e 0 118 100 541 1.206 4.290 1 U 5.24e+05 0 e 0 109 100 542 1.047 4.288 1 U 8.1e+04 0 e 0 46 35 543 1.044 4.330 1 U 1.31e+05 0 e 0 46 48 544 1.045 4.261 1 U 9.14e+04 0 e 0 46 51 545 1.490 4.283 1 U 3.13e+06 0 e 0 16 14 546 1.637 4.244 1 U 2.03e+05 0 e 0 66 93 547 4.295 7.966 1 U 5.72e+05 0 e 0 100 95 548 1.044 1.601 1 U 1.66e+05 0 e 0 46 66 549 1.602 2.955 1 U 5.45e+04 0 e 0 66 57 550 1.561 2.957 1 U 2.7e+04 0 e 0 70 57 551 1.421 2.955 1 U 6.13e+04 0 e 0 78 28 552 1.418 3.149 1 U 1.62e+05 0 e 0 78 3 553 1.490 3.148 1 U 1.27e+05 0 e 0 63 90 554 1.437 4.330 1 U 8.07e+04 0 e 0 61 48 555 1.565 6.614 1 U 5.36e+04 0 e 0 81 59 556 1.475 6.615 1 U 4.87e+04 0 e 0 73 59 557 1.506 6.622 1 U 9.07e+04 0 e 0 74 59 558 1.432 6.621 1 U 6.26e+04 0 e 0 61 59 559 1.490 7.777 1 U 6.98e+05 0 e 0 0 82 560 1.489 7.839 1 U 1.18e+06 0 e 0 0 0 561 1.489 7.833 1 U 1.23e+06 0 e 0 16 103 562 1.490 7.975 1 U 2.36e+05 0 e 0 62 95 563 1.493 7.932 1 U 2.82e+06 0 e 0 63 67 564 1.599 7.932 1 U 1.56e+06 0 e 0 66 67 565 1.488 8.129 1 U 1.46e+06 0 e 0 0 50 566 1.490 8.176 1 U 7.47e+05 0 e 0 62 116 567 1.646 8.129 1 U 4.72e+05 0 e 0 20 4 568 8.441 8.661 1 U 3.41e+05 0 e 0 21 13 569 8.429 8.609 1 U 2.78e+05 0 e 0 9 29 570 4.472 8.426 1 U 4.97e+05 0 e 0 5 9 571 4.674 8.428 1 U 2.61e+06 0 e 0 1 9 572 2.823 8.427 1 U 5.23e+05 0 e 0 7 9 573 2.721 8.427 1 U 5.85e+05 0 e 0 6 9 574 2.722 2.822 1 U 1.52e+06 0 e 0 6 7 575 2.721 4.469 1 U 6.32e+05 0 e 0 6 5 576 2.824 4.473 1 U 2.22e+05 0 e 0 7 5 577 4.473 8.129 1 U 2.43e+06 0 e 0 5 4 578 8.129 8.428 1 U 4.02e+05 0 e 0 4 9 579 7.205 8.129 1 U 6.27e+04 0 e 0 0 0 580 4.674 8.608 1 U 4.28e+05 0 e 0 1 29 581 7.278 8.661 1 U 1.61e+05 0 e 0 8 13 582 7.277 8.608 1 U 2.62e+05 0 e 0 8 29 583 7.304 8.608 1 U 1.2e+05 0 e 0 0 29 584 7.304 8.428 1 U 7.79e+04 0 e 0 8 9 585 7.406 8.441 1 U 2.01e+05 0 e 0 24 21 586 7.303 8.128 1 U 5.37e+04 0 e 0 8 4 587 4.673 7.303 1 U 1.76e+05 0 e 0 1 8 588 4.629 7.277 1 U 2.41e+05 0 e 0 26 8 589 4.658 7.200 1 U 1.5e+05 0 e 0 0 0 590 3.052 8.427 1 U 4.74e+05 0 e 0 0 0 591 2.975 8.124 1 U 5.43e+05 0 e 0 2 25 592 3.014 7.404 1 U 1.15e+05 0 e 0 11 24 593 3.090 7.405 1 U 1.25e+06 0 e 0 23 24 594 3.179 7.406 1 U 1.76e+05 0 e 0 12 24 595 2.974 7.201 1 U 8.44e+04 0 e 0 0 0 596 2.979 7.277 1 U 3.04e+05 0 e 0 28 8 597 3.101 7.193 1 U 3.7e+05 0 e 0 0 0 598 2.723 8.128 1 U 2.19e+05 0 e 0 6 4 599 2.829 8.129 1 U 2.9e+05 0 e 0 7 4 600 2.718 8.174 1 U 5.02e+04 0 e 0 0 0 601 2.830 8.177 1 U 9.97e+04 0 e 0 0 0 602 4.658 8.124 1 U 5.38e+05 0 e 0 22 25 603 4.293 8.124 1 U 1.93e+06 0 e 0 35 25 604 1.809 7.882 1 U 2.7e+04 0 e 0 0 107 605 1.644 8.175 1 U 7.33e+04 0 e 0 0 0 606 7.405 7.667 1 U 8.03e+05 0 e 0 24 34 607 4.513 7.404 1 U 1.73e+06 0 e 0 10 24 608 4.218 7.407 1 U 6.95e+04 0 e 0 30 24 609 4.144 7.405 1 U 2.07e+05 0 e 0 14 24 610 2.646 7.403 1 U 1.36e+05 0 e 0 40 24 611 2.542 7.406 1 U 1.46e+05 0 e 0 39 24 612 2.004 7.406 1 U 4.78e+04 0 e 0 31 24 613 1.510 7.403 1 U 4.06e+04 0 e 0 17 24 614 1.467 7.404 1 U 7.37e+04 0 e 0 15 24 615 4.529 7.282 1 U 6.98e+04 0 e 0 0 0 616 4.523 7.264 1 U 3.11e+04 0 e 0 0 0 617 4.518 7.274 1 U 5.76e+04 0 e 0 0 0 618 2.806 7.278 1 U 3.31e+05 0 e 0 27 8 619 2.818 7.303 1 U 2.64e+05 0 e 0 7 8 620 1.654 7.278 1 U 5.11e+04 0 e 0 20 8 621 0.916 7.277 1 U 1.13e+05 0 e 0 19 8 622 0.853 7.278 1 U 1.7e+05 0 e 0 18 8 623 2.959 7.900 1 U 1.25e+05 0 e 0 57 54 624 3.092 3.179 1 U 8.87e+05 0 e 0 23 12 625 3.087 4.515 1 U 1.51e+06 0 e 0 23 10 626 3.091 8.027 1 U 1.1e+05 0 e 0 23 37 627 3.090 8.437 1 U 4.61e+04 0 e 0 23 21 628 3.090 8.661 1 U 1.11e+05 0 e 0 23 13 629 3.052 8.608 1 U 2.92e+05 0 e 0 0 29 630 3.104 4.655 1 U 8.04e+05 0 e 0 3 22 631 2.975 4.654 1 U 7.5e+05 0 e 0 2 22 632 2.724 4.675 1 U 3.74e+04 0 e 0 6 1 633 2.834 4.675 1 U 1.81e+05 0 e 0 7 1 634 1.044 4.657 1 U 1.89e+05 0 e 0 46 22 635 4.249 7.939 1 U 3.35e+06 0 e 0 77 91 636 4.332 7.861 1 U 2.74e+05 0 e 0 48 60 637 4.658 8.028 1 U 6.38e+04 0 e 0 22 37 638 4.658 7.833 1 U 1.81e+06 0 e 0 0 47 639 4.656 7.969 1 U 8.74e+04 0 e 0 22 95 640 4.328 8.137 1 U 5.99e+05 0 e 0 48 50 641 3.105 8.129 1 U 3.33e+05 0 e 0 3 4 642 2.975 8.132 1 U 3.96e+05 0 e 0 2 4 643 4.331 7.991 1 U 7.68e+04 0 e 0 48 75 644 3.647 4.249 1 U 7.05e+04 0 e 0 102 93 645 4.208 4.297 1 U 2.36e+05 0 e 0 1 117 646 3.641 4.192 1 U 1.84e+04 0 e 0 102 108 647 7.949 8.294 1 U 6.38e+05 0 e 0 119 124 648 4.300 8.293 1 U 3.7e+06 0 e 0 117 124 649 2.159 8.293 1 U 3.66e+05 0 e 0 123 124 650 1.978 8.293 1 U 4.01e+05 0 e 0 122 124 651 1.975 4.208 1 U 3.01e+05 0 e 0 122 120 652 1.249 2.155 1 U 1.09e+05 0 e 0 118 123 653 0.817 2.001 1 U 1.8e+06 0 e 0 32 31 654 2.753 10.732 1 U 3.64e+04 0 e 0 56 92 655 4.296 10.727 1 U 2.86e+04 0 e 0 100 92 656 4.393 10.725 1 U 2.41e+04 0 e 0 55 92 657 7.781 10.727 1 U 4.75e+04 0 e 0 82 92 658 8.081 8.440 1 U 2.19e+06 0 e 0 25 21 659 7.673 8.439 1 U 2.34e+04 0 e 0 34 21 660 8.029 8.123 1 U 5.1e+05 0 e 0 37 50 661 7.406 8.031 1 U 2.53e+04 0 e 0 24 37 662 6.999 8.144 1 U 2.26e+04 0 e 0 58 50 663 4.654 8.079 1 U 2.89e+04 0 e 0 22 43 664 4.569 8.175 1 U 7.87e+05 0 e 0 111 116 665 4.139 8.024 1 U 2.93e+04 0 e 0 14 37 666 3.589 8.079 1 U 5.76e+04 0 e 0 101 43 667 2.644 8.080 1 U 4.11e+05 0 e 0 40 43 668 1.638 7.970 1 U 7.75e+04 0 e 0 66 95 669 1.225 8.026 1 U 5e+04 0 e 0 49 37 670 1.047 7.930 1 U 4.2e+04 0 e 0 46 67 671 1.045 8.025 1 U 2.81e+04 0 e 0 46 37 672 1.214 7.552 1 U 3.25e+05 0 e 0 94 84 673 3.103 7.832 1 U 3.73e+05 0 e 0 3 47 674 2.975 7.832 1 U 4.67e+05 0 e 0 2 47 675 4.502 7.833 1 U 9.58e+04 0 e 0 88 103 676 4.498 7.776 1 U 2.71e+05 0 e 0 88 82 677 6.622 7.929 1 U 2.15e+04 0 e 0 59 67 678 6.836 7.904 1 U 2.98e+04 0 e 0 41 54 679 7.000 7.933 1 U 3.87e+05 0 e 0 58 67 680 7.437 7.780 1 U 7.35e+04 0 e 0 76 82 681 7.549 7.774 1 U 6.59e+04 0 e 0 84 82 682 7.552 7.876 1 U 1.15e+05 0 e 0 84 99 683 7.937 7.992 1 U 1.43e+06 0 e 0 91 75 684 7.133 7.556 1 U 1.22e+05 0 e 0 83 84 685 0.842 7.436 1 U 7.6e+04 0 e 0 80 76 686 1.421 6.964 1 U 3.9e+04 0 e 0 78 85 687 1.600 7.000 1 U 1.81e+05 0 e 0 66 58 688 1.558 7.002 1 U 1.27e+05 0 e 0 70 58 689 3.998 6.999 1 U 5.33e+04 0 e 0 45 58 690 4.502 6.994 1 U 2.69e+04 0 e 0 88 58 691 1.563 4.500 1 U 7.44e+04 0 e 0 81 88 692 1.648 4.474 1 U 8.92e+04 0 e 0 20 55 693 3.583 4.650 1 U 7.68e+04 0 e 0 36 22 694 4.264 4.328 1 U 1.4e+05 0 e 0 51 48 695 2.160 4.302 1 U 4.84e+04 0 e 0 123 117 696 1.699 4.265 1 U 2.19e+05 0 e 0 71 51 697 1.436 4.267 1 U 1.14e+06 0 e 0 61 51 698 0.837 2.957 1 U 2.08e+05 0 e 0 33 57 699 0.875 2.955 1 U 1.27e+05 0 e 0 65 57 700 0.805 2.948 1 U 8.09e+04 0 e 0 79 57 701 0.914 2.975 1 U 2.21e+04 0 e 0 19 2 702 2.975 3.086 1 U 1.08e+07 0 e 0 2 23 703 2.986 3.150 1 U 8.77e+06 0 e 0 89 90 704 0.853 2.645 1 U 2.32e+04 0 e 0 18 40 705 0.875 1.196 1 U 2.98e+05 0 e 0 19 109 706 8.178 8.275 1 U 2.89e+04 0 e 0 0 0 707 8.147 8.264 1 U 2.88e+04 0 e 0 0 0 708 8.134 8.225 1 U 6.38e+04 0 e 0 0 0 709 8.135 8.215 1 U 7.97e+04 0 e 0 0 0 710 8.150 8.282 1 U 3.26e+04 0 e 0 0 0 711 8.130 8.302 1 U 7.22e+04 0 e 0 0 0 712 8.180 8.287 1 U 7.61e+04 0 e 0 0 0 713 8.179 8.296 1 U 1.17e+05 0 e 0 0 0 714 8.165 8.302 1 U 8.9e+04 0 e 0 0 0 715 8.225 8.331 1 U 1.81e+04 0 e 0 0 0 716 8.226 8.304 1 U 1.37e+05 0 e 0 0 0 717 8.097 8.297 1 U 4.33e+04 0 e 0 0 0 718 8.072 8.303 1 U 5.59e+04 0 e 0 0 0 719 8.058 8.293 1 U 3.28e+04 0 e 0 0 0 720 8.008 8.305 1 U 2.97e+04 0 e 0 0 0 721 8.009 8.298 1 U 2.36e+04 0 e 0 0 0 722 7.976 8.296 1 U 2.75e+04 0 e 0 0 0 723 8.073 8.211 1 U 1.47e+04 0 e 0 0 0 724 8.055 8.208 1 U 1.69e+04 0 e 0 0 0 725 8.021 8.183 1 U 4.54e+04 0 e 0 0 0 726 7.976 8.172 1 U 1.9e+04 0 e 0 0 0 727 8.003 8.098 1 U 4.64e+04 0 e 0 0 0 728 7.999 8.061 1 U 4.7e+04 0 e 0 0 0 729 7.997 8.037 1 U 1.47e+05 0 e 0 0 0 730 7.975 8.100 1 U 1.88e+04 0 e 0 0 0 731 7.974 8.082 1 U 2.72e+04 0 e 0 0 0 732 4.629 8.661 1 U 3.19e+06 0 e 0 26 13 733 8.608 8.657 1 U 5.13e+05 0 e 0 29 13 734 7.359 8.080 1 U 8.53e+04 0 e 0 87 25 735 7.950 8.090 1 U 2.03e+04 0 e 0 0 0 736 7.969 8.134 1 U 3.66e+05 0 e 0 0 0 737 7.969 8.129 1 U 3.61e+05 0 e 0 0 0 738 8.031 8.084 1 U 6.55e+04 0 e 0 0 0 739 7.668 7.721 1 U 5.75e+04 0 e 0 0 0 740 7.663 7.747 1 U 2.82e+04 0 e 0 0 0 741 7.664 7.741 1 U 2.85e+04 0 e 0 0 0 742 7.666 8.026 1 U 6.74e+05 0 e 0 34 37 743 7.834 8.131 1 U 1.85e+06 0 e 0 47 50 744 7.838 7.974 1 U 2.67e+05 0 e 0 0 0 745 7.838 7.970 1 U 2.67e+05 0 e 0 0 0 746 7.837 7.880 1 U 2.9e+06 0 e 0 47 67 747 7.838 7.875 1 U 3.07e+06 0 e 0 0 0 748 7.305 7.851 1 U 2.05e+04 0 e 0 0 0 749 7.298 7.838 1 U 2.8e+04 0 e 0 0 0 750 7.268 7.843 1 U 2.1e+04 0 e 0 0 0 751 7.261 7.847 1 U 2.17e+04 0 e 0 0 0 752 7.259 7.838 1 U 2.44e+04 0 e 0 0 0 753 7.255 7.829 1 U 1.55e+04 0 e 0 0 0 754 7.264 7.786 1 U 1.74e+04 0 e 0 0 0 755 7.258 7.781 1 U 2.15e+04 0 e 0 0 0 756 7.240 7.778 1 U 1.98e+04 0 e 0 0 0 757 7.311 7.784 1 U 2.01e+04 0 e 0 0 0 758 7.305 7.786 1 U 2.07e+04 0 e 0 0 0 759 7.345 7.784 1 U 3.34e+04 0 e 0 0 0 760 7.228 7.869 1 U 3.22e+04 0 e 0 0 0 761 4.583 7.828 1 U 4.83e+04 0 e 0 0 0 762 4.576 7.837 1 U 5.03e+04 0 e 0 0 0 763 4.461 7.835 1 U 5.96e+04 0 e 0 0 0 764 4.462 7.825 1 U 6.24e+04 0 e 0 0 0 765 7.625 7.945 1 U 1.12e+05 0 e 0 0 0 766 7.718 7.947 1 U 1.34e+05 0 e 0 0 0 767 7.708 7.945 1 U 1.34e+05 0 e 0 0 0 768 7.666 7.946 1 U 8.66e+04 0 e 0 0 0 769 7.778 7.943 1 U 3.13e+06 0 e 0 82 91 770 7.867 7.936 1 U 1.78e+06 0 e 0 60 91 771 7.948 8.061 1 U 2.37e+04 0 e 0 0 0 772 7.947 8.049 1 U 4.31e+04 0 e 0 0 0 773 7.947 8.039 1 U 8e+04 0 e 0 0 0 774 7.948 8.027 1 U 1.03e+05 0 e 0 0 0 775 7.476 7.557 1 U 1.42e+05 0 e 0 0 0 776 7.476 7.552 1 U 1.49e+05 0 e 0 0 0 777 7.440 7.555 1 U 8.1e+04 0 e 0 0 0 778 7.420 7.559 1 U 4.66e+04 0 e 0 0 0 779 7.388 7.561 1 U 4.77e+04 0 e 0 0 0 780 7.380 7.552 1 U 2.5e+04 0 e 0 0 0 781 7.775 8.177 1 U 4.37e+04 0 e 0 0 0 782 7.836 8.179 1 U 5.12e+04 0 e 0 0 0 783 7.905 8.098 1 U 4.51e+04 0 e 0 0 0 784 4.585 7.969 1 U 5.17e+04 0 e 0 0 0 785 4.576 7.973 1 U 5.16e+04 0 e 0 0 0 786 4.200 7.969 1 U 3.41e+06 0 e 0 44 95 787 4.244 7.877 1 U 5.86e+06 0 e 0 93 107 788 4.244 7.777 1 U 7.98e+06 0 e 0 77 82 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 H . . . . . 15025 1 2 C 13 C . . . . . 15025 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $SPARKY . . 15025 1 stop_ save_