data_30350 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30350 _Entry.Title ; Solution NMR Structure of Unbound P18-I10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-10 _Entry.Accession_date 2017-10-10 _Entry.Last_release_date 2017-11-10 _Entry.Original_release_date 2017-11-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 D. Flores-Solis D. . . . 30350 2 A. McShan A. . . . 30350 3 N. Sgourakis N. . . . 30350 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PEPTIDE BINDING PROTEIN' . 30350 'STRUCTURE FROM CYANA 2.1' . 30350 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30350 spectral_peak_list 3 30350 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 30350 '15N chemical shifts' 8 30350 '1H chemical shifts' 35 30350 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-11-02 2017-10-10 update BMRB 'update entry citation' 30350 1 . . 2018-07-19 2017-10-10 original author 'original release' 30350 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6B9K 'BMRB Entry Tracking System' 30350 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30350 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29988068 _Citation.Full_citation . _Citation.Title ; Peptide exchange on MHC-I by TAPBPR is driven by negative allosteric release cycle. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 8 _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 811 _Citation.Page_last 820 _Citation.Year 2018 _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 A. McShan A. . . . 30350 1 2 K. Natarajan K. . . . 30350 1 3 D. Flores-Solis D. . . . 30350 1 4 V. Kumirov V. . . . 30350 1 5 J. Jiang J. . . . 30350 1 6 M. Badstubner M. . . . 30350 1 7 D. Marguiles D. . . . 30350 1 8 N. Sgourakis N. . . . 30350 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30350 _Assembly.ID 1 _Assembly.Name ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE _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 entity_1 1 $entity_1 A A yes . . . . . . 30350 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30350 _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 ; RGPGRAFVTI ; _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1075.265 _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 . ARG . 30350 1 2 . GLY . 30350 1 3 . PRO . 30350 1 4 . GLY . 30350 1 5 . ARG . 30350 1 6 . ALA . 30350 1 7 . PHE . 30350 1 8 . VAL . 30350 1 9 . THR . 30350 1 10 . ILE . 30350 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 . ARG 1 1 30350 1 . GLY 2 2 30350 1 . PRO 3 3 30350 1 . GLY 4 4 30350 1 . ARG 5 5 30350 1 . ALA 6 6 30350 1 . PHE 7 7 30350 1 . VAL 8 8 30350 1 . THR 9 9 30350 1 . ILE 10 10 30350 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 30350 _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 . 11676 organism . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30350 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 30350 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 511693 Escherichia coli BL21 . . . . . pET3a . . . 30350 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30350 _Sample.ID 1 _Sample.Type 'lyophilized powder' _Sample.Sub_type . _Sample.Details '1.0 mM ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE, 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 ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mM 0.1 . . . 30350 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30350 _Sample.ID 2 _Sample.Type 'lyophilized powder' _Sample.Sub_type . _Sample.Details '1.00 mM [U-99% 13C; U-99% 15N] ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE, 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 ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . . 1.00 . . mM 0.1 . . . 30350 2 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 30350 _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 'ionic strength' 0.05 . mM 30350 1 pH 7.2 0.05 pH 30350 1 pressure 1 . atm 30350 1 temperature 277 0.1 K 30350 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30350 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30350 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30350 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30350 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30350 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30350 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30350 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30350 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30350 3 'peak picking' 30350 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30350 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30350 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 30350 _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 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30350 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 30350 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 30350 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30350 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30350 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30350 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30350 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 30350 _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.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 0.25144953 . . . . . 30350 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30350 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 30350 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 30350 _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 $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 NOESY' . . . 30350 1 2 '2D 1H-1H TOCSY' . . . 30350 1 3 '2D 1H-15N HSQC' . . . 30350 1 4 '2D 1H-13C HSQC' . . . 30350 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.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 ARG HA H 1 3.977 0.020 . . . . . . A 1 ARG HA . 30350 1 2 . 1 1 1 1 ARG HB2 H 1 1.885 0.020 . . . . . . A 1 ARG HB2 . 30350 1 3 . 1 1 1 1 ARG HB3 H 1 1.880 0.020 . . . . . . A 1 ARG HB3 . 30350 1 4 . 1 1 1 1 ARG CA C 13 55.776 0.300 . . . . . . A 1 ARG CA . 30350 1 5 . 1 1 1 1 ARG CB C 13 31.166 0.300 . . . . . . A 1 ARG CB . 30350 1 6 . 1 1 1 1 ARG CG C 13 26.216 0.300 . . . . . . A 1 ARG CG . 30350 1 7 . 1 1 1 1 ARG CD C 13 43.117 0.300 . . . . . . A 1 ARG CD . 30350 1 8 . 1 1 2 2 GLY H H 1 8.729 0.020 . . . . . . A 2 GLY H . 30350 1 9 . 1 1 2 2 GLY HA2 H 1 4.189 0.020 . . . . . . A 2 GLY HA2 . 30350 1 10 . 1 1 2 2 GLY HA3 H 1 4.057 0.020 . . . . . . A 2 GLY HA3 . 30350 1 11 . 1 1 2 2 GLY CA C 13 44.463 0.300 . . . . . . A 2 GLY CA . 30350 1 12 . 1 1 2 2 GLY N N 15 110.746 0.300 . . . . . . A 2 GLY N . 30350 1 13 . 1 1 3 3 PRO HA H 1 4.412 0.020 . . . . . . A 3 PRO HA . 30350 1 14 . 1 1 3 3 PRO HG2 H 1 1.984 0.020 . . . . . . A 3 PRO HG2 . 30350 1 15 . 1 1 3 3 PRO HG3 H 1 1.954 0.020 . . . . . . A 3 PRO HG3 . 30350 1 16 . 1 1 3 3 PRO HD2 H 1 3.608 0.020 . . . . . . A 3 PRO HD2 . 30350 1 17 . 1 1 3 3 PRO HD3 H 1 3.585 0.020 . . . . . . A 3 PRO HD3 . 30350 1 18 . 1 1 3 3 PRO CA C 13 63.332 0.300 . . . . . . A 3 PRO CA . 30350 1 19 . 1 1 3 3 PRO CB C 13 32.318 0.300 . . . . . . A 3 PRO CB . 30350 1 20 . 1 1 3 3 PRO CG C 13 27.019 0.300 . . . . . . A 3 PRO CG . 30350 1 21 . 1 1 3 3 PRO CD C 13 49.732 0.300 . . . . . . A 3 PRO CD . 30350 1 22 . 1 1 4 4 GLY H H 1 8.587 0.020 . . . . . . A 4 GLY H . 30350 1 23 . 1 1 4 4 GLY CA C 13 44.965 0.300 . . . . . . A 4 GLY CA . 30350 1 24 . 1 1 4 4 GLY N N 15 109.593 0.300 . . . . . . A 4 GLY N . 30350 1 25 . 1 1 5 5 ARG H H 1 8.323 0.020 . . . . . . A 5 ARG H . 30350 1 26 . 1 1 5 5 ARG HA H 1 4.249 0.020 . . . . . . A 5 ARG HA . 30350 1 27 . 1 1 5 5 ARG HB2 H 1 1.741 0.020 . . . . . . A 5 ARG HB2 . 30350 1 28 . 1 1 5 5 ARG HB3 H 1 1.652 0.020 . . . . . . A 5 ARG HB3 . 30350 1 29 . 1 1 5 5 ARG HE H 1 7.193 0.020 . . . . . . A 5 ARG HE . 30350 1 30 . 1 1 5 5 ARG CA C 13 55.754 0.300 . . . . . . A 5 ARG CA . 30350 1 31 . 1 1 5 5 ARG CB C 13 30.983 0.300 . . . . . . A 5 ARG CB . 30350 1 32 . 1 1 5 5 ARG CG C 13 26.888 0.300 . . . . . . A 5 ARG CG . 30350 1 33 . 1 1 5 5 ARG CD C 13 43.171 0.300 . . . . . . A 5 ARG CD . 30350 1 34 . 1 1 5 5 ARG N N 15 120.975 0.300 . . . . . . A 5 ARG N . 30350 1 35 . 1 1 6 6 ALA H H 1 8.440 0.020 . . . . . . A 6 ALA H . 30350 1 36 . 1 1 6 6 ALA HA H 1 4.209 0.020 . . . . . . A 6 ALA HA . 30350 1 37 . 1 1 6 6 ALA CA C 13 52.342 0.300 . . . . . . A 6 ALA CA . 30350 1 38 . 1 1 6 6 ALA CB C 13 19.234 0.300 . . . . . . A 6 ALA CB . 30350 1 39 . 1 1 6 6 ALA N N 15 125.551 0.300 . . . . . . A 6 ALA N . 30350 1 40 . 1 1 7 7 PHE H H 1 8.299 0.020 . . . . . . A 7 PHE H . 30350 1 41 . 1 1 7 7 PHE HA H 1 4.552 0.020 . . . . . . A 7 PHE HA . 30350 1 42 . 1 1 7 7 PHE HB2 H 1 2.981 0.020 . . . . . . A 7 PHE HB2 . 30350 1 43 . 1 1 7 7 PHE HB3 H 1 3.042 0.020 . . . . . . A 7 PHE HB3 . 30350 1 44 . 1 1 7 7 PHE HZ H 1 7.239 0.020 . . . . . . A 7 PHE HZ . 30350 1 45 . 1 1 7 7 PHE CA C 13 57.662 0.300 . . . . . . A 7 PHE CA . 30350 1 46 . 1 1 7 7 PHE CB C 13 39.645 0.300 . . . . . . A 7 PHE CB . 30350 1 47 . 1 1 7 7 PHE N N 15 120.167 0.300 . . . . . . A 7 PHE N . 30350 1 48 . 1 1 8 8 VAL H H 1 8.103 0.020 . . . . . . A 8 VAL H . 30350 1 49 . 1 1 8 8 VAL HA H 1 4.099 0.020 . . . . . . A 8 VAL HA . 30350 1 50 . 1 1 8 8 VAL HB H 1 1.937 0.020 . . . . . . A 8 VAL HB . 30350 1 51 . 1 1 8 8 VAL CA C 13 61.927 0.300 . . . . . . A 8 VAL CA . 30350 1 52 . 1 1 8 8 VAL CB C 13 32.348 0.300 . . . . . . A 8 VAL CB . 30350 1 53 . 1 1 8 8 VAL CG1 C 13 20.600 0.300 . . . . . . A 8 VAL CG1 . 30350 1 54 . 1 1 8 8 VAL CG2 C 13 21.083 0.300 . . . . . . A 8 VAL CG2 . 30350 1 55 . 1 1 8 8 VAL N N 15 123.205 0.300 . . . . . . A 8 VAL N . 30350 1 56 . 1 1 9 9 THR H H 1 8.367 0.020 . . . . . . A 9 THR H . 30350 1 57 . 1 1 9 9 THR HA H 1 4.278 0.020 . . . . . . A 9 THR HA . 30350 1 58 . 1 1 9 9 THR HB H 1 4.109 0.020 . . . . . . A 9 THR HB . 30350 1 59 . 1 1 9 9 THR CA C 13 61.927 0.300 . . . . . . A 9 THR CA . 30350 1 60 . 1 1 9 9 THR CB C 13 69.907 0.300 . . . . . . A 9 THR CB . 30350 1 61 . 1 1 9 9 THR CG2 C 13 21.536 0.300 . . . . . . A 9 THR CG2 . 30350 1 62 . 1 1 9 9 THR N N 15 120.206 0.300 . . . . . . A 9 THR N . 30350 1 63 . 1 1 10 10 ILE H H 1 7.919 0.020 . . . . . . A 10 ILE H . 30350 1 64 . 1 1 10 10 ILE HA H 1 4.018 0.020 . . . . . . A 10 ILE HA . 30350 1 65 . 1 1 10 10 ILE HB H 1 1.779 0.020 . . . . . . A 10 ILE HB . 30350 1 66 . 1 1 10 10 ILE HG12 H 1 1.370 0.020 . . . . . . A 10 ILE HG12 . 30350 1 67 . 1 1 10 10 ILE HG13 H 1 1.100 0.020 . . . . . . A 10 ILE HG13 . 30350 1 68 . 1 1 10 10 ILE CA C 13 62.835 0.300 . . . . . . A 10 ILE CA . 30350 1 69 . 1 1 10 10 ILE CB C 13 39.494 0.300 . . . . . . A 10 ILE CB . 30350 1 70 . 1 1 10 10 ILE CG1 C 13 27.294 0.300 . . . . . . A 10 ILE CG1 . 30350 1 71 . 1 1 10 10 ILE CG2 C 13 17.976 0.300 . . . . . . A 10 ILE CG2 . 30350 1 72 . 1 1 10 10 ILE CD1 C 13 13.490 0.300 . . . . . . A 10 ILE CD1 . 30350 1 73 . 1 1 10 10 ILE N N 15 128.588 0.300 . . . . . . A 10 ILE N . 30350 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 30350 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # FORMAT xeasy2D # INAME 1 H # INAME 2 N # CYANAFORMAT HN 1 8.587 109.593 4 U 6.007E+06 0.000E+00 - 0 0 0 2 8.729 110.746 4 U 5.700E+05 0.000E+00 - 0 0 0 3 8.299 120.167 4 U 9.582E+06 0.000E+00 - 0 0 0 4 7.919 128.588 4 U 8.966E+06 0.000E+00 - 0 0 0 5 7.193 117.283 4 U 1.026E+06 0.000E+00 - 0 0 0 6 8.323 120.975 4 U 7.282E+06 0.000E+00 - 0 0 0 7 8.367 120.206 4 U 9.479E+06 0.000E+00 - 0 0 0 8 8.440 125.551 4 U 8.645E+06 0.000E+00 - 0 0 0 9 8.103 123.205 4 U 9.376E+06 0.000E+00 - 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 3300.701 ppm . . . 599.749 . . 30350 1 2 . . N 15 HN . folded 2000.000 Hz . . . 60.779 . . 30350 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30350 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # FORMAT xeasy2D # INAME 1 H # INAME 2 C # CYANAFORMAT HC 1 4.189 44.463 4 U 1.073E+05 0.000E+00 - 0 0 0 2 4.109 69.907 4 U 3.006E+05 0.000E+00 - 0 0 0 3 1.537 26.888 4 U 3.166E+05 0.000E+00 - 0 0 0 4 0.844 17.976 4 U 1.498E+06 0.000E+00 - 0 0 0 5 4.552 57.662 4 U 2.721E+05 0.000E+00 - 0 0 0 6 1.885 31.166 4 U 4.036E+05 0.000E+00 - 0 0 0 7 4.018 62.835 4 U 1.971E+05 0.000E+00 - 0 0 0 8 3.585 49.732 4 U 1.121E+05 0.000E+00 - 0 0 0 9 4.412 63.332 4 U 2.805E+05 0.000E+00 - 0 0 0 10 1.741 30.983 4 U 1.734E+05 0.000E+00 - 0 0 0 11 3.977 55.776 4 U 2.641E+05 0.000E+00 - 0 0 0 12 1.100 27.294 4 U 1.739E+05 0.000E+00 - 0 0 0 13 3.042 39.645 4 U 2.057E+05 0.000E+00 - 0 0 0 14 3.168 43.117 4 U 6.629E+05 0.000E+00 - 0 0 0 15 3.608 49.732 4 U 3.118E+05 0.000E+00 - 0 0 0 16 4.249 55.754 4 U 3.199E+05 0.000E+00 - 0 0 0 17 1.252 19.234 4 U 1.154E+06 0.000E+00 - 0 0 0 18 4.278 61.927 4 U 3.623E+05 0.000E+00 - 0 0 0 19 1.954 27.019 4 U 3.224E+04 0.000E+00 - 0 0 0 20 2.228 32.318 4 U 1.703E+05 0.000E+00 - 0 0 0 21 3.122 43.171 4 U 4.887E+05 0.000E+00 - 0 0 0 22 2.981 39.645 4 U 1.982E+05 0.000E+00 - 0 0 0 23 1.166 21.536 4 U 1.287E+06 0.000E+00 - 0 0 0 24 1.984 27.019 4 U 3.991E+05 0.000E+00 - 0 0 0 25 1.652 30.983 4 U 1.800E+05 0.000E+00 - 0 0 0 26 1.370 27.294 4 U 2.021E+05 0.000E+00 - 0 0 0 27 4.209 52.342 4 U 3.042E+05 0.000E+00 - 0 0 0 28 1.937 32.348 4 U 1.683E+05 0.000E+00 - 0 0 0 29 4.099 61.927 4 U 2.764E+05 0.000E+00 - 0 0 0 30 1.880 31.166 4 U 7.112E+05 0.000E+00 - 0 0 0 31 4.057 44.463 4 U 1.412E+05 0.000E+00 - 0 0 0 32 3.901 44.965 4 U 4.186E+05 0.000E+00 - 0 0 0 33 0.818 13.490 4 U 1.072E+06 0.000E+00 - 0 0 0 34 1.779 39.494 4 U 2.568E+05 0.000E+00 - 0 0 0 35 1.645 26.216 4 U 2.420E+05 0.000E+00 - 0 0 0 36 0.860 20.600 4 U 1.406E+06 0.000E+00 - 0 0 0 37 0.860 21.083 4 U 1.181E+05 0.000E+00 - 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . . 8600.301 Hz . . . 599.749 . . 30350 2 2 . . C 13 C-aliphatic . . 21116.518 Hz . . . 150.811 . . 30350 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30350 _Spectral_peak_list.ID 3 _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 1 _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 NMRFAM-SPARKY _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # FORMAT xeasy2D # INAME 1 h # INAME 2 H # CYANAFORMAT hH 1 4.189 4.189 3 U 8.948E+08 0.000E+00 - 0 53 53 #SUP 1.00 2 4.189 8.729 3 U 4.105E+06 0.000E+00 - 0 53 52 #QU 1.000 #SUP 1.00 3 4.189 3.608 3 U 1.398E+07 0.000E+00 - 0 53 51 #QU 1.000 #SUP 1.00 4 4.189 4.057 3 U 9.380E+08 0.000E+00 - 0 53 54 #QU 1.000 #SUP 1.00 5 4.109 4.109 3 U 6.997E+09 0.000E+00 - 0 9 9 #VC 0.36124 #QU 0.566 #SUP 1.00 55 55 #VC 0.63876 #SUP 1.00 6 4.109 4.278 3 U 6.797E+07 0.000E+00 - 0 55 11 #QU 1.000 #SUP 1.00 7 4.109 7.919 3 U 3.887E+07 0.000E+00 - 0 9 12 #QU 0.779 #SUP 0.78 8 4.109 1.166 3 U 7.981E+08 0.000E+00 - 0 55 31 #QU 1.000 #SUP 1.00 9 4.109 8.367 3 U 1.300E+08 0.000E+00 - 0 55 10 #QU 0.967 #SUP 0.97 10 8.587 8.587 3 U 5.999E+09 0.000E+00 - 0 22 22 #SUP 1.00 11 8.587 4.412 3 U 2.329E+08 0.000E+00 - 0 22 20 #QU 1.000 #SUP 1.00 12 8.587 3.608 3 U 1.570E+07 0.000E+00 - 0 22 51 #QU 0.997 #SUP 1.00 13 8.587 1.954 3 U 1.389E+07 0.000E+00 - 0 22 25 #QU 0.995 #SUP 1.00 14 8.587 2.228 3 U 1.183E+07 0.000E+00 - 0 22 26 #QU 1.000 #SUP 1.00 15 8.587 8.323 3 U 3.945E+07 0.000E+00 - 0 22 16 #QU 0.793 #SUP 0.79 16 8.587 1.984 3 U 1.642E+07 0.000E+00 - 0 22 24 #QU 0.998 #SUP 1.00 17 8.587 3.901 3 U 8.486E+07 0.000E+00 - 0 22 23 #QU 1.000 #SUP 1.00 18 1.537 1.537 3 U 3.519E+09 0.000E+00 - 0 34 34 #SUP 1.00 19 1.537 1.741 3 U 1.870E+08 0.000E+00 - 0 34 33 #QU 1.000 #SUP 1.00 20 1.537 4.249 3 U 4.540E+07 0.000E+00 - 0 34 17 #QU 1.000 #SUP 1.00 21 1.537 3.122 3 U 1.185E+08 0.000E+00 - 0 34 39 #QU 1.000 #SUP 1.00 22 1.537 7.193 3 U 5.210E+06 0.000E+00 - 0 34 44 #QU 1.000 #SUP 1.00 23 1.537 8.323 3 U 3.959E+07 0.000E+00 - 0 34 16 #QU 0.950 #SUP 0.95 24 1.537 1.652 3 U 2.254E+08 0.000E+00 - 0 34 38 #QU 1.000 #SUP 1.00 25 1.537 8.440 3 U 2.833E+07 0.000E+00 - 0 34 14 #QU 0.997 #SUP 1.00 26 7.177 7.177 3 U 1.329E+10 0.000E+00 - 0 44 44 #VC 0.18859 #QU 0.232 #SUP 1.00 5 5 #VC 0.81141 #SUP 1.00 27 7.177 0.844 3 U 1.641E+07 0.000E+00 - 0 5 41 #QU 0.983 #SUP 0.98 28 7.177 4.552 3 U 6.320E+07 0.000E+00 - 0 5 2 #QU 1.000 #SUP 1.00 29 7.177 8.299 3 U 3.445E+07 0.000E+00 - 0 5 1 #QU 1.000 #SUP 1.00 30 7.177 3.042 3 U 1.005E+08 0.000E+00 - 0 5 4 #QU 1.000 #SUP 1.00 31 7.177 1.252 3 U 1.047E+07 0.000E+00 - 0 44 32 #VC 0.35693 #QU 0.527 #SUP 0.96 5 32 #VC 0.64307 #QU 0.913 #SUP 0.96 32 7.177 4.278 4 U 2.359E+07 0.000E+00 - 0 0 0 33 7.177 2.981 3 U 9.392E+07 0.000E+00 - 0 5 3 #QU 1.000 #SUP 1.00 34 7.177 7.239 3 U 3.817E+07 0.000E+00 - 0 5 7 #QU 1.000 #SUP 1.00 35 7.177 7.293 3 U 2.638E+09 0.000E+00 - 0 5 6 #QU 1.000 #SUP 1.00 36 7.177 0.818 3 U 7.187E+06 0.000E+00 - 0 5 37 #QU 0.999 #SUP 1.00 37 7.177 8.103 3 U 2.065E+07 0.000E+00 - 0 5 8 #QU 1.000 #SUP 1.00 38 0.844 7.177 3 U 2.946E+06 0.000E+00 - 0 29 5 #VC 0.34525 #QU 0.527 #SUP 1.00 41 5 #VC 0.65475 #QU 1.000 #SUP 1.00 39 0.844 0.844 3 U 5.872E+10 0.000E+00 - 0 29 29 #VC 0.18859 #QU 0.232 #SUP 1.00 41 41 #VC 0.81141 #SUP 1.00 40 0.844 4.018 3 U 6.757E+07 0.000E+00 - 0 41 13 #QU 1.000 #SUP 1.00 41 0.844 1.100 3 U 2.390E+07 0.000E+00 - 0 41 40 #QU 1.000 #SUP 1.00 42 0.844 7.919 3 U 3.550E+07 0.000E+00 - 0 41 12 #QU 0.999 #SUP 1.00 43 0.844 8.367 3 U 4.786E+07 0.000E+00 - 0 29 10 #VC 0.60105 #QU 0.527 #SUP 0.64 41 10 #VC 0.39895 #QU 0.229 #SUP 0.64 44 0.844 1.370 3 U 4.277E+07 0.000E+00 - 0 41 43 #QU 1.000 #SUP 1.00 45 0.844 7.293 3 U 3.242E+06 0.000E+00 - 0 41 6 #QU 1.000 #SUP 1.00 46 0.844 0.818 3 U 2.313E+09 0.000E+00 - 0 41 37 #QU 1.000 #SUP 1.00 47 0.844 1.779 3 U 2.110E+08 0.000E+00 - 0 41 42 #QU 1.000 #SUP 1.00 48 4.552 7.177 3 U 1.544E+08 0.000E+00 - 0 2 5 #QU 0.966 #SUP 0.97 49 4.552 4.552 3 U 9.693E+07 0.000E+00 - 0 2 2 #SUP 1.00 50 4.552 8.299 3 U 3.126E+06 0.000E+00 - 0 2 1 #QU 1.000 #SUP 1.00 51 4.552 3.042 3 U 1.023E+07 0.000E+00 - 0 2 4 #QU 1.000 #SUP 1.00 52 4.552 2.981 3 U 5.725E+06 0.000E+00 - 0 2 3 #QU 1.000 #SUP 1.00 53 4.552 7.239 4 U 5.203E+07 0.000E+00 - 0 0 0 54 4.552 7.293 4 U 8.643E+07 0.000E+00 - 0 0 0 55 4.552 1.937 3 U 1.323E+07 0.000E+00 - 0 2 30 #QU 1.000 #SUP 1.00 56 4.552 0.860 3 U 5.796E+07 0.000E+00 - 0 2 41 #QU 0.280 #SUP 0.28 57 4.552 8.103 3 U 2.066E+07 0.000E+00 - 0 2 8 #QU 1.000 #SUP 1.00 58 1.885 1.885 3 U 2.922E+09 0.000E+00 - 0 46 46 #VC 0.53556 #SUP 1.00 48 48 #VC 0.46444 #QU 0.867 #SUP 1.00 59 1.885 3.977 3 U 9.618E+06 0.000E+00 - 0 46 92 #VC 0.51562 #QU 1.000 #SUP 1.00 48 92 #VC 0.48438 #QU 0.939 #SUP 1.00 60 1.885 3.168 3 U 1.182E+07 0.000E+00 - 0 46 45 #VC 0.51562 #QU 1.000 #SUP 1.00 48 45 #VC 0.48438 #QU 0.939 #SUP 1.00 61 1.885 1.880 3 U 1.251E+09 0.000E+00 - 0 46 46 #VC 0.49563 #QU 0.923 #SUP 1.00 48 48 #VC 0.50437 #QU 0.939 #SUP 1.00 62 1.885 1.645 3 U 2.567E+06 0.000E+00 - 0 46 47 #VC 0.51562 #QU 1.000 #SUP 1.00 48 47 #VC 0.48438 #QU 0.939 #SUP 1.00 63 4.018 0.844 3 U 6.484E+06 0.000E+00 - 0 13 41 #QU 1.000 #SUP 1.00 64 4.018 4.018 3 U 1.184E+10 0.000E+00 - 0 13 13 #SUP 1.00 65 4.018 1.100 3 U 1.125E+07 0.000E+00 - 0 13 40 #QU 1.000 #SUP 1.00 66 4.018 7.919 3 U 1.709E+08 0.000E+00 - 0 13 12 #QU 1.000 #SUP 1.00 67 4.018 1.370 3 U 3.296E+06 0.000E+00 - 0 13 43 #QU 1.000 #SUP 1.00 68 4.018 0.818 3 U 1.759E+07 0.000E+00 - 0 13 37 #QU 1.000 #SUP 1.00 69 4.018 1.779 3 U 4.534E+07 0.000E+00 - 0 13 42 #QU 1.000 #SUP 1.00 70 3.585 3.585 3 U 3.665E+09 0.000E+00 - 0 28 28 #SUP 1.00 71 3.585 4.412 3 U 2.871E+07 0.000E+00 - 0 28 20 #QU 1.000 #SUP 1.00 72 3.585 3.608 3 U 2.055E+09 0.000E+00 - 0 28 51 #QU 1.000 #SUP 1.00 73 3.585 1.954 3 U 4.345E+07 0.000E+00 - 0 28 25 #QU 1.000 #SUP 1.00 74 3.585 2.228 3 U 2.064E+07 0.000E+00 - 0 28 26 #QU 1.000 #SUP 1.00 75 3.585 1.984 3 U 2.127E+08 0.000E+00 - 0 28 24 #QU 1.000 #SUP 1.00 76 8.729 4.189 3 U 3.261E+05 0.000E+00 - 0 52 53 #QU 1.000 #SUP 1.00 77 8.729 8.729 3 U 3.242E+08 0.000E+00 - 0 52 52 #SUP 1.00 78 8.729 4.057 3 U 1.341E+06 0.000E+00 - 0 52 54 #QU 1.000 #SUP 1.00 79 8.299 7.177 3 U 2.472E+07 0.000E+00 - 0 1 5 #QU 1.000 #SUP 1.00 80 8.299 4.552 3 U 9.651E+07 0.000E+00 - 0 1 2 #QU 1.000 #SUP 1.00 81 8.299 8.299 3 U 7.169E+09 0.000E+00 - 0 1 1 #SUP 1.00 82 8.299 3.042 3 U 8.402E+07 0.000E+00 - 0 1 4 #QU 0.999 #SUP 1.00 83 8.299 1.252 3 U 8.972E+07 0.000E+00 - 0 1 32 #QU 1.000 #SUP 1.00 84 8.299 2.981 3 U 1.145E+08 0.000E+00 - 0 1 3 #QU 1.000 #SUP 1.00 85 8.299 7.239 3 U 1.887E+06 0.000E+00 - 0 1 7 #QU 1.000 #SUP 1.00 86 8.299 7.293 3 U 2.494E+06 0.000E+00 - 0 1 6 #QU 1.000 #SUP 1.00 87 8.299 4.209 3 U 4.136E+08 0.000E+00 - 0 1 15 #QU 0.914 #SUP 0.91 88 8.299 8.440 3 U 6.118E+07 0.000E+00 - 0 1 14 #QU 0.999 #SUP 1.00 89 8.299 0.860 3 U 1.268E+07 0.000E+00 - 0 1 29 #VC 0.69407 #QU 0.997 #SUP 1.00 1 41 #VC 0.30593 #QU 0.424 #SUP 1.00 90 8.299 8.103 3 U 6.978E+07 0.000E+00 - 0 1 8 #QU 1.000 #SUP 1.00 91 4.412 8.587 3 U 6.942E+07 0.000E+00 - 0 20 22 #QU 1.000 #SUP 1.00 92 4.412 3.585 3 U 3.630E+07 0.000E+00 - 0 20 28 #QU 1.000 #SUP 1.00 93 4.412 4.412 3 U 1.931E+09 0.000E+00 - 0 20 20 #SUP 1.00 94 4.412 3.608 3 U 4.095E+07 0.000E+00 - 0 20 51 #QU 1.000 #SUP 1.00 95 4.412 1.954 3 U 1.958E+07 0.000E+00 - 0 20 25 #QU 1.000 #SUP 1.00 96 4.412 2.228 3 U 7.090E+07 0.000E+00 - 0 20 26 #QU 1.000 #SUP 1.00 97 4.412 1.984 3 U 3.012E+07 0.000E+00 - 0 20 24 #QU 1.000 #SUP 1.00 98 4.412 3.901 4 U 2.366E+08 0.000E+00 - 0 0 0 99 1.741 1.537 3 U 9.987E+07 0.000E+00 - 0 33 34 #QU 1.000 #SUP 1.00 100 1.741 1.741 3 U 2.073E+09 0.000E+00 - 0 33 33 #SUP 1.00 101 1.741 4.249 3 U 8.282E+07 0.000E+00 - 0 33 17 #QU 1.000 #SUP 1.00 102 1.741 3.122 3 U 4.479E+07 0.000E+00 - 0 33 39 #QU 1.000 #SUP 1.00 103 1.741 7.193 3 U 3.123E+06 0.000E+00 - 0 33 44 #QU 1.000 #SUP 1.00 104 1.741 8.323 3 U 4.885E+07 0.000E+00 - 0 33 16 #QU 1.000 #SUP 1.00 105 1.741 1.652 3 U 7.024E+08 0.000E+00 - 0 33 38 #QU 1.000 #SUP 1.00 106 1.741 8.440 3 U 3.521E+07 0.000E+00 - 0 33 14 #QU 1.000 #SUP 1.00 107 3.977 1.885 3 U 1.747E+06 0.000E+00 - 0 92 46 #VC 0.51999 #QU 1.000 #SUP 1.00 92 48 #VC 0.48001 #QU 0.923 #SUP 1.00 108 3.977 3.977 3 U 6.275E+08 0.000E+00 - 0 92 92 #SUP 1.00 109 3.977 3.168 3 U 8.507E+06 0.000E+00 - 0 92 45 #QU 1.000 #SUP 1.00 110 3.977 1.880 3 U 1.287E+06 0.000E+00 - 0 92 46 #VC 0.48001 #QU 0.923 #SUP 1.00 92 48 #VC 0.51999 #QU 1.000 #SUP 1.00 111 3.977 1.645 3 U 6.993E+06 0.000E+00 - 0 92 47 #QU 1.000 #SUP 1.00 112 1.100 0.844 3 U 2.622E+08 0.000E+00 - 0 40 41 #QU 0.951 #SUP 0.95 113 1.100 4.018 3 U 5.104E+06 0.000E+00 - 0 40 13 #QU 1.000 #SUP 1.00 114 1.100 1.100 3 U 1.999E+09 0.000E+00 - 0 40 40 #SUP 1.00 115 1.100 7.919 3 U 1.553E+07 0.000E+00 - 0 40 12 #QU 0.995 #SUP 0.99 116 1.100 1.370 3 U 3.567E+08 0.000E+00 - 0 40 43 #QU 1.000 #SUP 1.00 117 1.100 0.818 3 U 1.359E+08 0.000E+00 - 0 40 37 #QU 1.000 #SUP 1.00 118 1.100 1.779 3 U 1.231E+07 0.000E+00 - 0 40 42 #QU 1.000 #SUP 1.00 119 3.042 7.177 3 U 1.453E+08 0.000E+00 - 0 4 5 #QU 1.000 #SUP 1.00 120 3.042 4.552 3 U 5.511E+07 0.000E+00 - 0 4 2 #QU 1.000 #SUP 1.00 121 3.042 8.299 3 U 1.009E+08 0.000E+00 - 0 4 1 #QU 1.000 #SUP 1.00 122 3.042 3.042 3 U 2.887E+09 0.000E+00 - 0 4 4 #SUP 1.00 123 3.042 2.981 3 U 1.462E+09 0.000E+00 - 0 4 3 #QU 1.000 #SUP 1.00 124 3.042 7.239 4 U 5.832E+06 0.000E+00 - 0 0 0 125 3.042 7.293 3 U 8.936E+06 0.000E+00 - 0 4 6 #QU 1.000 #SUP 1.00 126 3.042 8.103 3 U 3.965E+07 0.000E+00 - 0 4 8 #QU 1.000 #SUP 1.00 127 3.168 1.885 3 U 1.965E+07 0.000E+00 - 0 45 46 #VC 0.51999 #QU 1.000 #SUP 1.00 45 48 #VC 0.48001 #QU 0.923 #SUP 1.00 128 3.168 3.977 3 U 1.885E+06 0.000E+00 - 0 45 92 #QU 1.000 #SUP 1.00 129 3.168 3.168 3 U 1.954E+10 0.000E+00 - 0 45 45 #SUP 1.00 130 3.168 1.880 3 U 2.025E+07 0.000E+00 - 0 45 46 #VC 0.48001 #QU 0.923 #SUP 1.00 45 48 #VC 0.51999 #QU 1.000 #SUP 1.00 131 3.168 1.645 3 U 4.354E+07 0.000E+00 - 0 45 47 #QU 1.000 #SUP 1.00 132 3.608 4.189 3 U 2.215E+07 0.000E+00 - 0 51 53 #QU 1.000 #SUP 1.00 133 3.608 8.587 3 U 1.450E+07 0.000E+00 - 0 51 22 #QU 1.000 #SUP 1.00 134 3.608 3.585 3 U 1.787E+09 0.000E+00 - 0 51 28 #QU 1.000 #SUP 1.00 135 3.608 4.412 3 U 2.227E+07 0.000E+00 - 0 51 20 #QU 1.000 #SUP 1.00 136 3.608 3.608 3 U 3.491E+09 0.000E+00 - 0 51 51 #SUP 1.00 137 3.608 1.954 3 U 3.572E+06 0.000E+00 - 0 51 25 #QU 1.000 #SUP 1.00 138 3.608 2.228 3 U 3.568E+06 0.000E+00 - 0 51 26 #QU 1.000 #SUP 1.00 139 3.608 1.984 3 U 5.262E+07 0.000E+00 - 0 51 24 #QU 1.000 #SUP 1.00 140 3.608 4.057 3 U 2.665E+07 0.000E+00 - 0 51 54 #QU 1.000 #SUP 1.00 141 4.249 1.537 3 U 3.381E+07 0.000E+00 - 0 17 34 #QU 1.000 #SUP 1.00 142 4.249 1.741 3 U 7.174E+07 0.000E+00 - 0 17 33 #QU 1.000 #SUP 1.00 143 4.249 4.249 3 U 4.345E+09 0.000E+00 - 0 17 17 #SUP 1.00 144 4.249 3.122 3 U 1.231E+07 0.000E+00 - 0 17 39 #QU 1.000 #SUP 1.00 145 4.249 7.193 3 U 2.023E+06 0.000E+00 - 0 17 44 #QU 0.997 #SUP 1.00 146 4.249 8.323 3 U 3.728E+07 0.000E+00 - 0 17 16 #QU 1.000 #SUP 1.00 147 4.249 1.652 3 U 4.533E+06 0.000E+00 - 0 17 38 #QU 1.000 #SUP 1.00 148 4.249 8.440 3 U 2.884E+08 0.000E+00 - 0 17 14 #QU 1.000 #SUP 1.00 149 1.252 7.177 3 U 2.512E+07 0.000E+00 - 0 32 44 #QU 0.349 #SUP 0.35 150 1.252 8.299 3 U 1.028E+08 0.000E+00 - 0 32 1 #QU 1.000 #SUP 1.00 151 1.252 1.252 3 U 3.234E+10 0.000E+00 - 0 32 32 #SUP 1.00 152 1.252 4.209 3 U 6.589E+08 0.000E+00 - 0 32 15 #QU 1.000 #SUP 1.00 153 1.252 1.779 3 U 1.296E+07 0.000E+00 - 0 32 42 #QU 0.989 #SUP 0.99 154 1.252 8.440 3 U 2.591E+08 0.000E+00 - 0 32 14 #QU 1.000 #SUP 1.00 155 1.252 8.103 3 U 1.904E+07 0.000E+00 - 0 32 8 #QU 0.993 #SUP 0.99 156 4.278 4.109 3 U 1.360E+08 0.000E+00 - 0 11 55 #QU 1.000 #SUP 1.00 157 4.278 7.177 4 U 1.117E+08 0.000E+00 - 0 0 0 158 4.278 4.278 3 U 6.791E+09 0.000E+00 - 0 11 11 #SUP 1.00 159 4.278 7.919 3 U 3.207E+08 0.000E+00 - 0 11 12 #QU 1.000 #SUP 1.00 160 4.278 7.239 4 U 3.131E+07 0.000E+00 - 0 0 0 161 4.278 1.166 3 U 1.070E+08 0.000E+00 - 0 11 31 #QU 1.000 #SUP 1.00 162 4.278 8.367 3 U 4.162E+08 0.000E+00 - 0 11 10 #QU 1.000 #SUP 1.00 163 4.278 7.293 4 U 4.619E+07 0.000E+00 - 0 0 0 164 7.919 4.109 3 U 5.091E+07 0.000E+00 - 0 12 9 #QU 0.693 #SUP 0.69 165 7.919 0.844 3 U 1.646E+07 0.000E+00 - 0 12 29 #VC 0.30593 #QU 0.438 #SUP 1.00 12 41 #VC 0.69407 #QU 1.000 #SUP 1.00 166 7.919 4.018 3 U 2.003E+08 0.000E+00 - 0 12 13 #QU 1.000 #SUP 1.00 167 7.919 1.100 3 U 1.112E+07 0.000E+00 - 0 12 40 #QU 1.000 #SUP 1.00 168 7.919 4.278 3 U 2.205E+08 0.000E+00 - 0 12 11 #QU 0.934 #SUP 0.93 169 7.919 7.919 3 U 4.339E+09 0.000E+00 - 0 12 12 #SUP 1.00 170 7.919 1.166 3 U 1.405E+07 0.000E+00 - 0 12 31 #QU 1.000 #SUP 1.00 171 7.919 8.367 3 U 3.150E+07 0.000E+00 - 0 12 10 #QU 1.000 #SUP 1.00 172 7.919 1.370 3 U 6.754E+06 0.000E+00 - 0 12 43 #QU 1.000 #SUP 1.00 173 7.919 0.818 3 U 8.099E+05 0.000E+00 - 0 12 37 #QU 1.000 #SUP 1.00 174 7.919 1.779 3 U 2.854E+07 0.000E+00 - 0 12 42 #QU 1.000 #SUP 1.00 175 1.954 8.587 3 U 1.078E+07 0.000E+00 - 0 25 22 #QU 1.000 #SUP 1.00 176 1.954 3.585 3 U 2.483E+07 0.000E+00 - 0 25 28 #QU 1.000 #SUP 1.00 177 1.954 4.412 3 U 3.468E+07 0.000E+00 - 0 25 20 #QU 1.000 #SUP 1.00 178 1.954 3.608 3 U 5.948E+07 0.000E+00 - 0 25 51 #QU 1.000 #SUP 1.00 179 1.954 1.954 3 U 1.573E+09 0.000E+00 - 0 25 25 #SUP 1.00 180 1.954 2.228 3 U 4.384E+07 0.000E+00 - 0 25 26 #QU 1.000 #SUP 1.00 181 1.954 1.984 3 U 1.385E+09 0.000E+00 - 0 25 24 #QU 1.000 #SUP 1.00 182 2.228 8.587 3 U 9.109E+06 0.000E+00 - 0 26 22 #QU 1.000 #SUP 1.00 183 2.228 3.585 3 U 2.493E+07 0.000E+00 - 0 26 28 #QU 1.000 #SUP 1.00 184 2.228 4.412 3 U 8.038E+07 0.000E+00 - 0 26 20 #QU 1.000 #SUP 1.00 185 2.228 3.608 3 U 1.473E+05 0.000E+00 - 0 26 51 #QU 1.000 #SUP 1.00 186 2.228 1.954 3 U 1.085E+08 0.000E+00 - 0 26 25 #QU 1.000 #SUP 1.00 187 2.228 2.228 3 U 2.643E+09 0.000E+00 - 0 26 26 #SUP 1.00 188 2.228 1.984 3 U 1.118E+08 0.000E+00 - 0 26 24 #QU 1.000 #SUP 1.00 189 3.122 1.537 3 U 1.346E+08 0.000E+00 - 0 39 34 #QU 1.000 #SUP 1.00 190 3.122 1.741 3 U 4.873E+07 0.000E+00 - 0 39 33 #QU 1.000 #SUP 1.00 191 3.122 4.249 3 U 5.664E+06 0.000E+00 - 0 39 17 #QU 1.000 #SUP 1.00 192 3.122 3.122 3 U 1.614E+10 0.000E+00 - 0 39 39 #SUP 1.00 193 3.122 7.193 3 U 1.983E+07 0.000E+00 - 0 39 44 #QU 1.000 #SUP 1.00 194 3.122 8.323 3 U 7.053E+06 0.000E+00 - 0 39 16 #QU 1.000 #SUP 1.00 195 3.122 1.652 3 U 4.356E+07 0.000E+00 - 0 39 38 #QU 1.000 #SUP 1.00 196 2.981 7.177 3 U 1.288E+08 0.000E+00 - 0 3 5 #QU 1.000 #SUP 1.00 197 2.981 4.552 3 U 7.149E+07 0.000E+00 - 0 3 2 #QU 1.000 #SUP 1.00 198 2.981 8.299 3 U 1.130E+08 0.000E+00 - 0 3 1 #QU 1.000 #SUP 1.00 199 2.981 3.042 3 U 1.216E+09 0.000E+00 - 0 3 4 #QU 1.000 #SUP 1.00 200 2.981 2.981 3 U 2.776E+09 0.000E+00 - 0 3 3 #SUP 1.00 201 2.981 7.239 4 U 6.077E+06 0.000E+00 - 0 0 0 202 2.981 7.293 3 U 7.043E+06 0.000E+00 - 0 3 6 #QU 1.000 #SUP 1.00 203 2.981 0.860 3 U 1.059E+07 0.000E+00 - 0 3 29 #VC 0.69407 #QU 0.999 #SUP 1.00 3 41 #VC 0.30593 #QU 0.435 #SUP 1.00 204 2.981 8.103 3 U 3.315E+07 0.000E+00 - 0 3 8 #QU 1.000 #SUP 1.00 205 7.193 1.537 3 U 5.214E+06 0.000E+00 - 0 44 34 #QU 1.000 #SUP 1.00 206 7.193 1.741 3 U 3.474E+06 0.000E+00 - 0 44 33 #QU 1.000 #SUP 1.00 207 7.193 4.249 3 U 1.725E+07 0.000E+00 - 0 44 17 #QU 0.922 #SUP 0.92 208 7.193 3.122 3 U 2.209E+07 0.000E+00 - 0 44 39 #QU 1.000 #SUP 1.00 209 7.193 7.193 3 U 1.717E+08 0.000E+00 - 0 44 44 #VC 0.81141 #SUP 1.00 5 5 #VC 0.18859 #QU 0.232 #SUP 1.00 210 7.193 8.323 3 U 3.498E+06 0.000E+00 - 0 44 16 #QU 1.000 #SUP 1.00 211 7.193 1.652 3 U 4.063E+05 0.000E+00 - 0 44 38 #QU 1.000 #SUP 1.00 212 7.239 7.177 3 U 1.808E+08 0.000E+00 - 0 7 5 #QU 1.000 #SUP 1.00 213 7.239 4.552 4 U 1.835E+06 0.000E+00 - 0 0 0 214 7.239 8.299 3 U 4.730E+06 0.000E+00 - 0 7 1 #QU 1.000 #SUP 1.00 215 7.239 3.042 4 U 1.248E+06 0.000E+00 - 0 0 0 216 7.239 4.278 4 U 1.905E+07 0.000E+00 - 0 0 0 217 7.239 2.981 4 U 1.089E+05 0.000E+00 - 0 0 0 218 7.239 7.239 3 U 3.040E+09 0.000E+00 - 0 7 7 #SUP 1.00 219 7.239 7.293 3 U 6.122E+08 0.000E+00 - 0 7 6 #QU 1.000 #SUP 1.00 220 8.323 8.587 3 U 2.381E+07 0.000E+00 - 0 16 22 #QU 1.000 #SUP 1.00 221 8.323 1.537 3 U 4.085E+07 0.000E+00 - 0 16 34 #QU 0.900 #SUP 0.90 222 8.323 1.741 3 U 5.006E+07 0.000E+00 - 0 16 33 #QU 1.000 #SUP 1.00 223 8.323 4.249 3 U 8.599E+07 0.000E+00 - 0 16 17 #QU 1.000 #SUP 1.00 224 8.323 3.122 3 U 7.716E+06 0.000E+00 - 0 16 39 #QU 1.000 #SUP 1.00 225 8.323 7.193 3 U 2.002E+06 0.000E+00 - 0 16 44 #QU 1.000 #SUP 1.00 226 8.323 8.323 3 U 5.085E+09 0.000E+00 - 0 16 16 #SUP 1.00 227 8.323 1.652 3 U 4.267E+07 0.000E+00 - 0 16 38 #QU 1.000 #SUP 1.00 228 8.323 3.901 3 U 2.107E+08 0.000E+00 - 0 16 23 #QU 1.000 #SUP 1.00 229 8.323 8.440 3 U 5.645E+07 0.000E+00 - 0 16 14 #QU 0.946 #SUP 0.95 230 1.166 4.109 3 U 1.036E+09 0.000E+00 - 0 31 55 #QU 1.000 #SUP 1.00 231 1.166 4.278 3 U 1.199E+08 0.000E+00 - 0 31 11 #QU 1.000 #SUP 1.00 232 1.166 7.919 3 U 3.716E+07 0.000E+00 - 0 31 12 #QU 0.999 #SUP 1.00 233 1.166 1.166 3 U 3.413E+10 0.000E+00 - 0 31 31 #SUP 1.00 234 1.166 8.367 3 U 4.055E+07 0.000E+00 - 0 31 10 #QU 0.997 #SUP 1.00 235 1.166 1.779 3 U 2.474E+06 0.000E+00 - 0 31 42 #QU 1.000 #SUP 1.00 236 8.367 4.109 3 U 9.034E+07 0.000E+00 - 0 10 55 #QU 1.000 #SUP 1.00 237 8.367 0.844 3 U 5.853E+07 0.000E+00 - 0 10 29 #QU 0.441 #SUP 0.44 238 8.367 4.278 3 U 2.385E+08 0.000E+00 - 0 10 11 #QU 1.000 #SUP 1.00 239 8.367 7.919 3 U 3.853E+07 0.000E+00 - 0 10 12 #QU 0.998 #SUP 1.00 240 8.367 1.166 3 U 2.777E+07 0.000E+00 - 0 10 31 #QU 1.000 #SUP 1.00 241 8.367 8.367 3 U 5.566E+09 0.000E+00 - 0 10 10 #SUP 1.00 242 8.367 1.937 3 U 2.827E+07 0.000E+00 - 0 10 30 #QU 1.000 #SUP 1.00 243 8.367 4.099 3 U 3.530E+08 0.000E+00 - 0 10 55 #QU 0.726 #SUP 0.73 244 8.367 8.103 3 U 3.692E+07 0.000E+00 - 0 10 8 #QU 0.973 #SUP 0.97 245 1.984 8.587 3 U 1.518E+07 0.000E+00 - 0 24 22 #QU 1.000 #SUP 1.00 246 1.984 3.585 3 U 2.029E+08 0.000E+00 - 0 24 28 #QU 1.000 #SUP 1.00 247 1.984 4.412 3 U 6.463E+07 0.000E+00 - 0 24 20 #QU 1.000 #SUP 1.00 248 1.984 3.608 3 U 2.524E+07 0.000E+00 - 0 24 51 #QU 1.000 #SUP 1.00 249 1.984 1.954 3 U 1.324E+09 0.000E+00 - 0 24 25 #QU 1.000 #SUP 1.00 250 1.984 2.228 3 U 8.362E+07 0.000E+00 - 0 24 26 #QU 1.000 #SUP 1.00 251 1.984 1.984 3 U 6.610E+09 0.000E+00 - 0 24 24 #SUP 1.00 252 1.652 1.537 3 U 2.513E+08 0.000E+00 - 0 38 34 #QU 1.000 #SUP 1.00 253 1.652 1.741 3 U 6.937E+08 0.000E+00 - 0 38 33 #QU 1.000 #SUP 1.00 254 1.652 4.249 3 U 2.685E+07 0.000E+00 - 0 38 17 #QU 1.000 #SUP 1.00 255 1.652 3.122 3 U 4.484E+07 0.000E+00 - 0 38 39 #QU 1.000 #SUP 1.00 256 1.652 7.193 3 U 1.763E+06 0.000E+00 - 0 38 44 #QU 1.000 #SUP 1.00 257 1.652 8.323 3 U 6.835E+07 0.000E+00 - 0 38 16 #QU 0.986 #SUP 0.99 258 1.652 1.652 3 U 1.485E+09 0.000E+00 - 0 47 47 #VC 0.43063 #QU 0.756 #SUP 1.00 38 38 #VC 0.56937 #SUP 1.00 259 1.652 8.440 3 U 3.171E+07 0.000E+00 - 0 38 14 #QU 1.000 #SUP 1.00 260 1.370 0.844 3 U 5.755E+07 0.000E+00 - 0 43 41 #QU 1.000 #SUP 1.00 261 1.370 4.018 3 U 4.699E+06 0.000E+00 - 0 43 13 #QU 1.000 #SUP 1.00 262 1.370 1.100 3 U 6.719E+08 0.000E+00 - 0 43 40 #QU 1.000 #SUP 1.00 263 1.370 7.919 3 U 1.408E+07 0.000E+00 - 0 43 12 #QU 1.000 #SUP 1.00 264 1.370 1.370 3 U 2.539E+09 0.000E+00 - 0 43 43 #SUP 1.00 265 1.370 0.818 3 U 4.163E+08 0.000E+00 - 0 43 37 #QU 1.000 #SUP 1.00 266 1.370 1.779 3 U 4.110E+07 0.000E+00 - 0 43 42 #QU 1.000 #SUP 1.00 267 7.293 7.177 3 U 2.136E+09 0.000E+00 - 0 6 5 #QU 1.000 #SUP 1.00 268 7.293 0.844 3 U 1.460E+07 0.000E+00 - 0 6 41 #QU 0.990 #SUP 0.99 269 7.293 4.552 3 U 1.078E+07 0.000E+00 - 0 6 2 #QU 1.000 #SUP 1.00 270 7.293 8.299 3 U 1.460E+06 0.000E+00 - 0 6 1 #QU 1.000 #SUP 1.00 271 7.293 3.042 3 U 2.293E+07 0.000E+00 - 0 6 4 #QU 1.000 #SUP 1.00 272 7.293 4.278 4 U 3.268E+07 0.000E+00 - 0 0 0 273 7.293 2.981 3 U 1.084E+07 0.000E+00 - 0 6 3 #QU 1.000 #SUP 1.00 274 7.293 7.239 3 U 6.556E+08 0.000E+00 - 0 6 7 #QU 1.000 #SUP 1.00 275 7.293 7.293 3 U 1.613E+10 0.000E+00 - 0 6 6 #SUP 1.00 276 7.293 0.818 3 U 8.153E+06 0.000E+00 - 0 6 37 #QU 0.997 #SUP 1.00 277 4.209 8.299 3 U 2.977E+08 0.000E+00 - 0 15 1 #QU 1.000 #SUP 1.00 278 4.209 1.252 3 U 6.568E+08 0.000E+00 - 0 15 32 #QU 1.000 #SUP 1.00 279 4.209 4.209 3 U 4.017E+09 0.000E+00 - 0 15 15 #SUP 1.00 280 4.209 8.440 3 U 7.902E+07 0.000E+00 - 0 15 14 #QU 1.000 #SUP 1.00 281 4.209 8.103 3 U 1.446E+07 0.000E+00 - 0 15 8 #QU 1.000 #SUP 1.00 282 1.937 4.552 3 U 7.267E+06 0.000E+00 - 0 30 2 #QU 1.000 #SUP 1.00 283 1.937 8.367 3 U 3.009E+07 0.000E+00 - 0 30 10 #QU 0.991 #SUP 0.99 284 1.937 1.937 3 U 5.535E+09 0.000E+00 - 0 30 30 #SUP 1.00 285 1.937 4.099 3 U 3.170E+07 0.000E+00 - 0 30 9 #VC 0.63254 #QU 1.000 #SUP 1.00 30 55 #VC 0.36746 #QU 0.439 #SUP 1.00 286 1.937 0.860 3 U 2.588E+08 0.000E+00 - 0 30 29 #QU 1.000 #SUP 1.00 287 1.937 8.103 3 U 1.146E+08 0.000E+00 - 0 30 8 #QU 0.914 #SUP 0.91 288 4.099 8.367 3 U 6.574E+08 0.000E+00 - 0 55 10 #QU 0.737 #SUP 0.74 289 4.099 1.937 3 U 9.906E+07 0.000E+00 - 0 9 30 #QU 1.000 #SUP 1.00 290 4.099 4.099 3 U 8.226E+09 0.000E+00 - 0 9 9 #VC 0.63876 #SUP 1.00 55 55 #VC 0.36124 #QU 0.566 #SUP 1.00 291 4.099 0.860 3 U 1.525E+08 0.000E+00 - 0 9 29 #VC 0.58792 #QU 1.000 #SUP 1.00 55 29 #VC 0.41208 #QU 0.521 #SUP 1.00 292 4.099 8.103 3 U 2.211E+08 0.000E+00 - 0 9 8 #QU 1.000 #SUP 1.00 293 1.880 1.885 3 U 4.920E+08 0.000E+00 - 0 46 46 #VC 0.50437 #QU 0.939 #SUP 1.00 48 48 #VC 0.49563 #QU 0.923 #SUP 1.00 294 1.880 3.977 3 U 1.520E+07 0.000E+00 - 0 46 92 #VC 0.48438 #QU 0.939 #SUP 1.00 48 92 #VC 0.51562 #QU 1.000 #SUP 1.00 295 1.880 3.168 3 U 1.105E+07 0.000E+00 - 0 46 45 #VC 0.48438 #QU 0.939 #SUP 1.00 48 45 #VC 0.51562 #QU 1.000 #SUP 1.00 296 1.880 1.880 3 U 2.051E+09 0.000E+00 - 0 46 46 #VC 0.46444 #QU 0.867 #SUP 1.00 48 48 #VC 0.53556 #SUP 1.00 297 1.880 1.645 3 U 2.627E+07 0.000E+00 - 0 46 47 #VC 0.48438 #QU 0.939 #SUP 1.00 48 47 #VC 0.51562 #QU 1.000 #SUP 1.00 298 4.057 4.189 3 U 7.760E+08 0.000E+00 - 0 54 53 #QU 1.000 #SUP 1.00 299 4.057 8.729 3 U 8.528E+05 0.000E+00 - 0 54 52 #QU 1.000 #SUP 1.00 300 4.057 3.608 3 U 1.206E+07 0.000E+00 - 0 54 51 #QU 1.000 #SUP 1.00 301 4.057 4.057 3 U 7.457E+08 0.000E+00 - 0 54 54 #SUP 1.00 302 3.901 8.587 3 U 1.164E+08 0.000E+00 - 0 23 22 #QU 1.000 #SUP 1.00 303 3.901 4.412 3 U 2.745E+07 0.000E+00 - 0 23 20 #QU 1.000 #SUP 1.00 304 3.901 8.323 3 U 1.956E+08 0.000E+00 - 0 23 16 #QU 1.000 #SUP 1.00 305 3.901 3.901 3 U 4.559E+09 0.000E+00 - 0 23 23 #SUP 1.00 306 3.901 8.440 3 U 9.467E+06 0.000E+00 - 0 23 14 #QU 1.000 #SUP 1.00 307 0.818 7.177 3 U 5.050E+06 0.000E+00 - 0 37 5 #QU 1.000 #SUP 1.00 308 0.818 0.844 3 U 2.185E+09 0.000E+00 - 0 37 41 #QU 1.000 #SUP 1.00 309 0.818 4.018 3 U 4.509E+06 0.000E+00 - 0 37 13 #QU 1.000 #SUP 1.00 310 0.818 1.100 3 U 3.949E+08 0.000E+00 - 0 37 40 #QU 1.000 #SUP 1.00 311 0.818 7.919 3 U 1.846E+07 0.000E+00 - 0 37 12 #QU 0.999 #SUP 1.00 312 0.818 1.370 3 U 7.141E+08 0.000E+00 - 0 37 43 #QU 1.000 #SUP 1.00 313 0.818 7.293 3 U 4.751E+06 0.000E+00 - 0 37 6 #QU 1.000 #SUP 1.00 314 0.818 0.818 3 U 2.143E+10 0.000E+00 - 0 37 37 #SUP 1.00 315 0.818 1.779 3 U 4.636E+07 0.000E+00 - 0 37 42 #QU 1.000 #SUP 1.00 316 1.779 0.844 3 U 1.355E+08 0.000E+00 - 0 42 41 #QU 1.000 #SUP 1.00 317 1.779 4.018 3 U 2.894E+07 0.000E+00 - 0 42 13 #QU 1.000 #SUP 1.00 318 1.779 1.100 3 U 2.197E+07 0.000E+00 - 0 42 40 #QU 1.000 #SUP 1.00 319 1.779 1.252 3 U 2.546E+07 0.000E+00 - 0 42 32 #QU 1.000 #SUP 1.00 320 1.779 7.919 3 U 4.354E+07 0.000E+00 - 0 42 12 #QU 0.999 #SUP 1.00 321 1.779 1.166 3 U 3.597E+07 0.000E+00 - 0 42 31 #QU 0.707 #SUP 0.71 322 1.779 1.370 3 U 8.234E+06 0.000E+00 - 0 42 43 #QU 1.000 #SUP 1.00 323 1.779 0.818 3 U 5.441E+07 0.000E+00 - 0 42 37 #QU 1.000 #SUP 1.00 324 1.779 1.779 3 U 4.062E+09 0.000E+00 - 0 42 42 #SUP 1.00 325 1.645 1.885 3 U 1.200E+08 0.000E+00 - 0 47 46 #VC 0.51999 #QU 1.000 #SUP 1.00 47 48 #VC 0.48001 #QU 0.923 #SUP 1.00 326 1.645 3.977 3 U 2.498E+06 0.000E+00 - 0 47 92 #QU 1.000 #SUP 1.00 327 1.645 3.168 3 U 1.942E+07 0.000E+00 - 0 47 45 #QU 1.000 #SUP 1.00 328 1.645 1.880 3 U 7.221E+07 0.000E+00 - 0 47 46 #VC 0.48001 #QU 0.923 #SUP 1.00 47 48 #VC 0.51999 #QU 1.000 #SUP 1.00 329 1.645 1.645 3 U 1.932E+09 0.000E+00 - 0 47 47 #VC 0.56937 #SUP 1.00 38 38 #VC 0.43063 #QU 0.756 #SUP 1.00 330 8.440 1.537 3 U 3.665E+07 0.000E+00 - 0 14 34 #QU 1.000 #SUP 1.00 331 8.440 8.299 3 U 5.944E+07 0.000E+00 - 0 14 1 #QU 1.000 #SUP 1.00 332 8.440 1.741 3 U 4.033E+07 0.000E+00 - 0 14 33 #QU 1.000 #SUP 1.00 333 8.440 4.249 3 U 4.426E+08 0.000E+00 - 0 14 17 #QU 0.919 #SUP 0.92 334 8.440 1.252 3 U 2.779E+08 0.000E+00 - 0 14 32 #QU 0.982 #SUP 0.98 335 8.440 8.323 3 U 3.804E+07 0.000E+00 - 0 14 16 #QU 1.000 #SUP 1.00 336 8.440 1.652 3 U 3.466E+07 0.000E+00 - 0 14 38 #QU 1.000 #SUP 1.00 337 8.440 4.209 3 U 1.118E+08 0.000E+00 - 0 14 15 #QU 1.000 #SUP 1.00 338 8.440 3.901 3 U 1.716E+07 0.000E+00 - 0 14 23 #QU 0.936 #SUP 0.94 339 8.440 8.440 3 U 8.470E+09 0.000E+00 - 0 14 14 #SUP 1.00 340 8.440 0.860 3 U 7.738E+06 0.000E+00 - 0 14 29 #VC 0.72745 #QU 0.993 #SUP 1.00 14 41 #VC 0.27255 #QU 0.346 #SUP 1.00 341 0.860 4.552 3 U 1.908E+07 0.000E+00 - 0 29 2 #VC 0.65475 #QU 1.000 #SUP 1.00 41 2 #VC 0.34525 #QU 0.527 #SUP 1.00 342 0.860 8.299 3 U 4.566E+06 0.000E+00 - 0 29 1 #VC 0.65475 #QU 1.000 #SUP 1.00 41 1 #VC 0.34525 #QU 0.525 #SUP 1.00 343 0.860 2.981 3 U 7.742E+06 0.000E+00 - 0 29 3 #VC 0.65475 #QU 1.000 #SUP 1.00 41 3 #VC 0.34525 #QU 0.525 #SUP 1.00 344 0.860 1.937 3 U 2.603E+07 0.000E+00 - 0 29 30 #QU 1.000 #SUP 1.00 345 0.860 4.099 3 U 1.118E+08 0.000E+00 - 0 29 9 #VC 0.57932 #QU 1.000 #SUP 1.00 29 55 #VC 0.42068 #QU 0.580 #SUP 1.00 346 0.860 8.440 3 U 2.141E+06 0.000E+00 - 0 29 14 #VC 0.69051 #QU 0.994 #SUP 1.00 41 14 #VC 0.30949 #QU 0.412 #SUP 1.00 347 0.860 0.860 3 U 3.882E+10 0.000E+00 - 0 29 29 #VC 0.81141 #SUP 1.00 41 41 #VC 0.18859 #QU 0.232 #SUP 1.00 348 0.860 8.103 3 U 1.269E+08 0.000E+00 - 0 29 8 #VC 0.65475 #QU 1.000 #SUP 1.00 41 8 #VC 0.34525 #QU 0.373 #SUP 1.00 349 8.103 7.177 3 U 9.025E+06 0.000E+00 - 0 8 5 #QU 1.000 #SUP 1.00 350 8.103 4.552 3 U 2.780E+08 0.000E+00 - 0 8 2 #QU 0.935 #SUP 0.94 351 8.103 8.299 3 U 5.854E+07 0.000E+00 - 0 8 1 #QU 0.999 #SUP 1.00 352 8.103 3.042 3 U 2.101E+07 0.000E+00 - 0 8 4 #QU 1.000 #SUP 1.00 353 8.103 1.252 3 U 3.559E+06 0.000E+00 - 0 8 32 #QU 1.000 #SUP 1.00 354 8.103 2.981 3 U 2.328E+07 0.000E+00 - 0 8 3 #QU 1.000 #SUP 1.00 355 8.103 8.367 3 U 3.233E+07 0.000E+00 - 0 8 10 #QU 1.000 #SUP 1.00 356 8.103 4.209 3 U 2.314E+07 0.000E+00 - 0 8 15 #QU 0.991 #SUP 0.99 357 8.103 1.937 3 U 7.903E+07 0.000E+00 - 0 8 30 #QU 1.000 #SUP 1.00 358 8.103 4.099 3 U 1.975E+08 0.000E+00 - 0 8 9 #QU 1.000 #SUP 1.00 359 8.103 0.860 3 U 8.908E+07 0.000E+00 - 0 8 29 #VC 0.69407 #QU 1.000 #SUP 1.00 8 41 #VC 0.30593 #QU 0.332 #SUP 1.00 360 8.103 8.103 3 U 4.466E+09 0.000E+00 - 0 8 8 #SUP 1.00 ; 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 . . 10.5 ppm . . . 4.76 . . 30350 3 2 . . H 1 H . . 10.5 ppm . . . 4.76 . . 30350 3 stop_ save_