data_34402 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34402 _Entry.Title ; Solution NMR structure of the peptide 536_2 from medicinal leech Hirudo medicinalis in dodecylphosphocholine micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-20 _Entry.Accession_date 2019-05-20 _Entry.Last_release_date 2019-10-11 _Entry.Original_release_date 2019-10-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34402 stop_ 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 K. Nadezhdin K. D. . . 34402 2 E. Grafskaia E. N. . . 34402 3 A. Arseniev A. S. . . 34402 4 V. Lazarev V. N. . . 34402 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34402 'Hirudo medicinalis' . 34402 'antimicrobial peptides' . 34402 'dooecylphosphocholine micelles' . 34402 genome . 34402 'medicinal leech' . 34402 'prediction algorithm' . 34402 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34402 spectral_peak_list 1 34402 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 34402 '1H chemical shifts' 97 34402 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 . . 2019-10-22 . original BMRB . 34402 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RRO . 34402 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34402 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.ejmech.2019.06.080 _Citation.PubMed_ID 31302447 _Citation.Full_citation . _Citation.Title ; Medicinal leech antimicrobial peptides lacking toxicity represent a promising alternative strategy to combat antibiotic-resistant pathogens. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 180 _Citation.Journal_issue . _Citation.Journal_ASTM EJMCA5 _Citation.Journal_ISSN 0223-5234 _Citation.Journal_CSD 0493 _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 143 _Citation.Page_last 153 _Citation.Year 2019 _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 E. Grafskaia E. N. . . 34402 1 2 K. Nadezhdin K. D. . . 34402 1 3 I. Talyzina I. A. . . 34402 1 4 N. Polina N. F. . . 34402 1 5 O. Podgorny O. V. . . 34402 1 6 E. Pavlova E. R. . . 34402 1 7 P. Bashkirov P. V. . . 34402 1 8 D. Kharlampieva D. D. . . 34402 1 9 P. Bobrovsky P. A. . . 34402 1 10 I. Latsis I. A. . . 34402 1 11 V. Manuvera V. A. . . 34402 1 12 V. Babenko V. V. . . 34402 1 13 V. Trukhan V. M. . . 34402 1 14 A. Arseniev A. S. . . 34402 1 15 D. Klinov D. V. . . 34402 1 16 V. Lazarev V. N. . . 34402 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34402 _Assembly.ID 1 _Assembly.Name 'peptide 536_2' _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 . . . . . . 34402 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34402 _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 ; GFIVKRFKILV ; _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1322.703 _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 . GLY . 34402 1 2 . PHE . 34402 1 3 . ILE . 34402 1 4 . VAL . 34402 1 5 . LYS . 34402 1 6 . ARG . 34402 1 7 . PHE . 34402 1 8 . LYS . 34402 1 9 . ILE . 34402 1 10 . LEU . 34402 1 11 . VAL . 34402 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34402 1 . PHE 2 2 34402 1 . ILE 3 3 34402 1 . VAL 4 4 34402 1 . LYS 5 5 34402 1 . ARG 6 6 34402 1 . PHE 7 7 34402 1 . LYS 8 8 34402 1 . ILE 9 9 34402 1 . LEU 10 10 34402 1 . VAL 11 11 34402 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 34402 _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 . 6421 organism . 'Hirudo medicinalis' 'medicinal leech' . . Eukaryota Metazoa Hirudo medicinalis . . . . . . . . . . . . . 34402 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 34402 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34402 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34402 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1 mM peptide 536_2, 100 mM dodecylphosphocholine, 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 'peptide 536_2' 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM 0.2 . . . 34402 1 2 dodecylphosphocholine 'natural abundance' . . . . . . 100 . . mM 5 . . . 34402 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 34402 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 34402 1 pH 4 0.1 pH 34402 1 pressure 1 . atm 34402 1 temperature 303 . K 34402 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34402 _Software.ID 1 _Software.Type . _Software.Name PSVS _Software.Version 3.98.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 34402 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34402 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34402 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34402 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34402 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34402 _Software.ID 3 _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' . . 34402 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34402 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34402 _Software.ID 4 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34402 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34402 4 . 'peak picking' 34402 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34402 _Software.ID 5 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34402 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 34402 5 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 34402 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34402 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 700 . . . 34402 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 34402 _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 . . . . . . . . . . . . . . . . 34402 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34402 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34402 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 34402 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 0 external direct 1.0 . . . . . 34402 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 34402 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 34402 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34402 1 2 '2D 1H-1H TOCSY' . . . 34402 1 3 '2D 1H-13C HSQC' . . . 34402 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 GLY HA2 H 1 3.917 0.020 . 2 . . . . A 1 GLY HA2 . 34402 1 2 . 1 1 1 1 GLY HA3 H 1 3.831 0.020 . 2 . . . . A 1 GLY HA3 . 34402 1 3 . 1 1 1 1 GLY CA C 13 43.119 0.400 . 1 . . . . A 1 GLY CA . 34402 1 4 . 1 1 2 2 PHE HA H 1 4.470 0.020 . 1 . . . . A 2 PHE HA . 34402 1 5 . 1 1 2 2 PHE HB2 H 1 3.233 0.020 . 2 . . . . A 2 PHE HB2 . 34402 1 6 . 1 1 2 2 PHE HB3 H 1 3.109 0.020 . 2 . . . . A 2 PHE HB3 . 34402 1 7 . 1 1 2 2 PHE HD1 H 1 7.261 0.020 . 1 . . . . A 2 PHE HD1 . 34402 1 8 . 1 1 2 2 PHE HD2 H 1 7.261 0.020 . 1 . . . . A 2 PHE HD2 . 34402 1 9 . 1 1 2 2 PHE HE1 H 1 7.311 0.020 . 1 . . . . A 2 PHE HE1 . 34402 1 10 . 1 1 2 2 PHE HE2 H 1 7.311 0.020 . 1 . . . . A 2 PHE HE2 . 34402 1 11 . 1 1 2 2 PHE CA C 13 59.620 0.400 . 1 . . . . A 2 PHE CA . 34402 1 12 . 1 1 2 2 PHE CB C 13 39.520 0.400 . 1 . . . . A 2 PHE CB . 34402 1 13 . 1 1 3 3 ILE H H 1 8.601 0.020 . 1 . . . . A 3 ILE H . 34402 1 14 . 1 1 3 3 ILE HA H 1 3.708 0.020 . 1 . . . . A 3 ILE HA . 34402 1 15 . 1 1 3 3 ILE HB H 1 1.984 0.020 . 1 . . . . A 3 ILE HB . 34402 1 16 . 1 1 3 3 ILE HG12 H 1 1.073 0.020 . 2 . . . . A 3 ILE HG12 . 34402 1 17 . 1 1 3 3 ILE HG13 H 1 1.507 0.020 . 2 . . . . A 3 ILE HG13 . 34402 1 18 . 1 1 3 3 ILE HG21 H 1 0.820 0.020 . 1 . . . . A 3 ILE HG21 . 34402 1 19 . 1 1 3 3 ILE HG22 H 1 0.820 0.020 . 1 . . . . A 3 ILE HG22 . 34402 1 20 . 1 1 3 3 ILE HG23 H 1 0.820 0.020 . 1 . . . . A 3 ILE HG23 . 34402 1 21 . 1 1 3 3 ILE HD11 H 1 0.874 0.020 . 1 . . . . A 3 ILE HD11 . 34402 1 22 . 1 1 3 3 ILE HD12 H 1 0.874 0.020 . 1 . . . . A 3 ILE HD12 . 34402 1 23 . 1 1 3 3 ILE HD13 H 1 0.874 0.020 . 1 . . . . A 3 ILE HD13 . 34402 1 24 . 1 1 3 3 ILE CA C 13 63.703 0.400 . 1 . . . . A 3 ILE CA . 34402 1 25 . 1 1 3 3 ILE CB C 13 36.786 0.400 . 1 . . . . A 3 ILE CB . 34402 1 26 . 1 1 3 3 ILE CG1 C 13 28.334 0.400 . 1 . . . . A 3 ILE CG1 . 34402 1 27 . 1 1 3 3 ILE CG2 C 13 17.233 0.400 . 1 . . . . A 3 ILE CG2 . 34402 1 28 . 1 1 3 3 ILE CD1 C 13 12.452 0.400 . 1 . . . . A 3 ILE CD1 . 34402 1 29 . 1 1 4 4 VAL H H 1 8.166 0.020 . 1 . . . . A 4 VAL H . 34402 1 30 . 1 1 4 4 VAL HA H 1 3.643 0.020 . 1 . . . . A 4 VAL HA . 34402 1 31 . 1 1 4 4 VAL HB H 1 2.073 0.020 . 1 . . . . A 4 VAL HB . 34402 1 32 . 1 1 4 4 VAL HG11 H 1 0.982 0.020 . 2 . . . . A 4 VAL HG11 . 34402 1 33 . 1 1 4 4 VAL HG12 H 1 0.982 0.020 . 2 . . . . A 4 VAL HG12 . 34402 1 34 . 1 1 4 4 VAL HG13 H 1 0.982 0.020 . 2 . . . . A 4 VAL HG13 . 34402 1 35 . 1 1 4 4 VAL HG21 H 1 1.040 0.020 . 2 . . . . A 4 VAL HG21 . 34402 1 36 . 1 1 4 4 VAL HG22 H 1 1.040 0.020 . 2 . . . . A 4 VAL HG22 . 34402 1 37 . 1 1 4 4 VAL HG23 H 1 1.040 0.020 . 2 . . . . A 4 VAL HG23 . 34402 1 38 . 1 1 4 4 VAL CA C 13 65.929 0.400 . 1 . . . . A 4 VAL CA . 34402 1 39 . 1 1 4 4 VAL CB C 13 31.269 0.400 . 1 . . . . A 4 VAL CB . 34402 1 40 . 1 1 4 4 VAL CG1 C 13 21.248 0.400 . 2 . . . . A 4 VAL CG1 . 34402 1 41 . 1 1 4 4 VAL CG2 C 13 22.505 0.400 . 2 . . . . A 4 VAL CG2 . 34402 1 42 . 1 1 5 5 LYS H H 1 8.055 0.020 . 1 . . . . A 5 LYS H . 34402 1 43 . 1 1 5 5 LYS HA H 1 3.955 0.020 . 1 . . . . A 5 LYS HA . 34402 1 44 . 1 1 5 5 LYS HB2 H 1 1.835 0.020 . 2 . . . . A 5 LYS HB2 . 34402 1 45 . 1 1 5 5 LYS HB3 H 1 1.798 0.020 . 2 . . . . A 5 LYS HB3 . 34402 1 46 . 1 1 5 5 LYS HG2 H 1 1.356 0.020 . 2 . . . . A 5 LYS HG2 . 34402 1 47 . 1 1 5 5 LYS HG3 H 1 1.504 0.020 . 2 . . . . A 5 LYS HG3 . 34402 1 48 . 1 1 5 5 LYS HD2 H 1 1.633 0.020 . 2 . . . . A 5 LYS HD2 . 34402 1 49 . 1 1 5 5 LYS HD3 H 1 1.633 0.020 . 2 . . . . A 5 LYS HD3 . 34402 1 50 . 1 1 5 5 LYS HE2 H 1 2.922 0.020 . 2 . . . . A 5 LYS HE2 . 34402 1 51 . 1 1 5 5 LYS HE3 H 1 2.922 0.020 . 2 . . . . A 5 LYS HE3 . 34402 1 52 . 1 1 5 5 LYS CA C 13 58.957 0.400 . 1 . . . . A 5 LYS CA . 34402 1 53 . 1 1 5 5 LYS CB C 13 32.062 0.400 . 1 . . . . A 5 LYS CB . 34402 1 54 . 1 1 5 5 LYS CG C 13 24.775 0.400 . 1 . . . . A 5 LYS CG . 34402 1 55 . 1 1 5 5 LYS CD C 13 28.987 0.400 . 1 . . . . A 5 LYS CD . 34402 1 56 . 1 1 5 5 LYS CE C 13 41.629 0.400 . 1 . . . . A 5 LYS CE . 34402 1 57 . 1 1 6 6 ARG H H 1 7.897 0.020 . 1 . . . . A 6 ARG H . 34402 1 58 . 1 1 6 6 ARG HA H 1 4.044 0.020 . 1 . . . . A 6 ARG HA . 34402 1 59 . 1 1 6 6 ARG HB2 H 1 1.765 0.020 . 2 . . . . A 6 ARG HB2 . 34402 1 60 . 1 1 6 6 ARG HB3 H 1 1.765 0.020 . 2 . . . . A 6 ARG HB3 . 34402 1 61 . 1 1 6 6 ARG HG2 H 1 1.507 0.020 . 2 . . . . A 6 ARG HG2 . 34402 1 62 . 1 1 6 6 ARG HG3 H 1 1.441 0.020 . 2 . . . . A 6 ARG HG3 . 34402 1 63 . 1 1 6 6 ARG HD2 H 1 3.057 0.020 . 2 . . . . A 6 ARG HD2 . 34402 1 64 . 1 1 6 6 ARG HD3 H 1 3.057 0.020 . 2 . . . . A 6 ARG HD3 . 34402 1 65 . 1 1 6 6 ARG HE H 1 7.642 0.020 . 1 . . . . A 6 ARG HE . 34402 1 66 . 1 1 6 6 ARG CA C 13 57.173 0.400 . 1 . . . . A 6 ARG CA . 34402 1 67 . 1 1 6 6 ARG CG C 13 26.635 0.400 . 1 . . . . A 6 ARG CG . 34402 1 68 . 1 1 6 6 ARG CD C 13 42.147 0.400 . 1 . . . . A 6 ARG CD . 34402 1 69 . 1 1 7 7 PHE H H 1 8.323 0.020 . 1 . . . . A 7 PHE H . 34402 1 70 . 1 1 7 7 PHE HA H 1 4.240 0.020 . 1 . . . . A 7 PHE HA . 34402 1 71 . 1 1 7 7 PHE HB2 H 1 3.236 0.020 . 2 . . . . A 7 PHE HB2 . 34402 1 72 . 1 1 7 7 PHE HB3 H 1 3.103 0.020 . 2 . . . . A 7 PHE HB3 . 34402 1 73 . 1 1 7 7 PHE HD1 H 1 7.120 0.020 . 1 . . . . A 7 PHE HD1 . 34402 1 74 . 1 1 7 7 PHE HD2 H 1 7.120 0.020 . 1 . . . . A 7 PHE HD2 . 34402 1 75 . 1 1 7 7 PHE HE1 H 1 7.077 0.020 . 1 . . . . A 7 PHE HE1 . 34402 1 76 . 1 1 7 7 PHE HE2 H 1 7.077 0.020 . 1 . . . . A 7 PHE HE2 . 34402 1 77 . 1 1 7 7 PHE CA C 13 60.374 0.400 . 1 . . . . A 7 PHE CA . 34402 1 78 . 1 1 7 7 PHE CB C 13 38.929 0.400 . 1 . . . . A 7 PHE CB . 34402 1 79 . 1 1 8 8 LYS H H 1 8.291 0.020 . 1 . . . . A 8 LYS H . 34402 1 80 . 1 1 8 8 LYS HA H 1 3.847 0.020 . 1 . . . . A 8 LYS HA . 34402 1 81 . 1 1 8 8 LYS HB2 H 1 1.931 0.020 . 2 . . . . A 8 LYS HB2 . 34402 1 82 . 1 1 8 8 LYS HB3 H 1 1.877 0.020 . 2 . . . . A 8 LYS HB3 . 34402 1 83 . 1 1 8 8 LYS HG2 H 1 1.398 0.020 . 2 . . . . A 8 LYS HG2 . 34402 1 84 . 1 1 8 8 LYS HG3 H 1 1.688 0.020 . 2 . . . . A 8 LYS HG3 . 34402 1 85 . 1 1 8 8 LYS HD2 H 1 1.741 0.020 . 2 . . . . A 8 LYS HD2 . 34402 1 86 . 1 1 8 8 LYS HD3 H 1 1.741 0.020 . 2 . . . . A 8 LYS HD3 . 34402 1 87 . 1 1 8 8 LYS HE2 H 1 2.902 0.020 . 2 . . . . A 8 LYS HE2 . 34402 1 88 . 1 1 8 8 LYS HE3 H 1 2.902 0.020 . 2 . . . . A 8 LYS HE3 . 34402 1 89 . 1 1 8 8 LYS CA C 13 59.178 0.400 . 1 . . . . A 8 LYS CA . 34402 1 90 . 1 1 8 8 LYS CB C 13 31.785 0.400 . 1 . . . . A 8 LYS CB . 34402 1 91 . 1 1 8 8 LYS CG C 13 25.467 0.400 . 1 . . . . A 8 LYS CG . 34402 1 92 . 1 1 8 8 LYS CD C 13 29.079 0.400 . 1 . . . . A 8 LYS CD . 34402 1 93 . 1 1 8 8 LYS CE C 13 41.514 0.400 . 1 . . . . A 8 LYS CE . 34402 1 94 . 1 1 9 9 ILE H H 1 7.546 0.020 . 1 . . . . A 9 ILE H . 34402 1 95 . 1 1 9 9 ILE HA H 1 3.848 0.020 . 1 . . . . A 9 ILE HA . 34402 1 96 . 1 1 9 9 ILE HB H 1 1.907 0.020 . 1 . . . . A 9 ILE HB . 34402 1 97 . 1 1 9 9 ILE HG12 H 1 1.201 0.020 . 2 . . . . A 9 ILE HG12 . 34402 1 98 . 1 1 9 9 ILE HG13 H 1 1.636 0.020 . 2 . . . . A 9 ILE HG13 . 34402 1 99 . 1 1 9 9 ILE HG21 H 1 0.896 0.020 . 1 . . . . A 9 ILE HG21 . 34402 1 100 . 1 1 9 9 ILE HG22 H 1 0.896 0.020 . 1 . . . . A 9 ILE HG22 . 34402 1 101 . 1 1 9 9 ILE HG23 H 1 0.896 0.020 . 1 . . . . A 9 ILE HG23 . 34402 1 102 . 1 1 9 9 ILE HD11 H 1 0.837 0.020 . 1 . . . . A 9 ILE HD11 . 34402 1 103 . 1 1 9 9 ILE HD12 H 1 0.837 0.020 . 1 . . . . A 9 ILE HD12 . 34402 1 104 . 1 1 9 9 ILE HD13 H 1 0.837 0.020 . 1 . . . . A 9 ILE HD13 . 34402 1 105 . 1 1 9 9 ILE CA C 13 62.876 0.400 . 1 . . . . A 9 ILE CA . 34402 1 106 . 1 1 9 9 ILE CB C 13 37.997 0.400 . 1 . . . . A 9 ILE CB . 34402 1 107 . 1 1 9 9 ILE CG1 C 13 28.172 0.400 . 1 . . . . A 9 ILE CG1 . 34402 1 108 . 1 1 9 9 ILE CG2 C 13 17.012 0.400 . 1 . . . . A 9 ILE CG2 . 34402 1 109 . 1 1 9 9 ILE CD1 C 13 12.921 0.400 . 1 . . . . A 9 ILE CD1 . 34402 1 110 . 1 1 10 10 LEU H H 1 7.704 0.020 . 1 . . . . A 10 LEU H . 34402 1 111 . 1 1 10 10 LEU HA H 1 4.108 0.020 . 1 . . . . A 10 LEU HA . 34402 1 112 . 1 1 10 10 LEU HB2 H 1 1.758 0.020 . 2 . . . . A 10 LEU HB2 . 34402 1 113 . 1 1 10 10 LEU HB3 H 1 1.596 0.020 . 2 . . . . A 10 LEU HB3 . 34402 1 114 . 1 1 10 10 LEU HG H 1 1.694 0.020 . 1 . . . . A 10 LEU HG . 34402 1 115 . 1 1 10 10 LEU HD11 H 1 0.860 0.020 . 2 . . . . A 10 LEU HD11 . 34402 1 116 . 1 1 10 10 LEU HD12 H 1 0.860 0.020 . 2 . . . . A 10 LEU HD12 . 34402 1 117 . 1 1 10 10 LEU HD13 H 1 0.860 0.020 . 2 . . . . A 10 LEU HD13 . 34402 1 118 . 1 1 10 10 LEU HD21 H 1 0.885 0.020 . 2 . . . . A 10 LEU HD21 . 34402 1 119 . 1 1 10 10 LEU HD22 H 1 0.885 0.020 . 2 . . . . A 10 LEU HD22 . 34402 1 120 . 1 1 10 10 LEU HD23 H 1 0.885 0.020 . 2 . . . . A 10 LEU HD23 . 34402 1 121 . 1 1 10 10 LEU CA C 13 56.713 0.400 . 1 . . . . A 10 LEU CA . 34402 1 122 . 1 1 10 10 LEU CB C 13 42.292 0.400 . 1 . . . . A 10 LEU CB . 34402 1 123 . 1 1 10 10 LEU CG C 13 26.589 0.400 . 1 . . . . A 10 LEU CG . 34402 1 124 . 1 1 10 10 LEU CD1 C 13 23.685 0.400 . 2 . . . . A 10 LEU CD1 . 34402 1 125 . 1 1 10 10 LEU CD2 C 13 24.866 0.400 . 2 . . . . A 10 LEU CD2 . 34402 1 126 . 1 1 11 11 VAL H H 1 7.508 0.020 . 1 . . . . A 11 VAL H . 34402 1 127 . 1 1 11 11 VAL HA H 1 3.987 0.020 . 1 . . . . A 11 VAL HA . 34402 1 128 . 1 1 11 11 VAL HB H 1 2.022 0.020 . 1 . . . . A 11 VAL HB . 34402 1 129 . 1 1 11 11 VAL HG11 H 1 0.751 0.020 . 2 . . . . A 11 VAL HG11 . 34402 1 130 . 1 1 11 11 VAL HG12 H 1 0.751 0.020 . 2 . . . . A 11 VAL HG12 . 34402 1 131 . 1 1 11 11 VAL HG13 H 1 0.751 0.020 . 2 . . . . A 11 VAL HG13 . 34402 1 132 . 1 1 11 11 VAL HG21 H 1 0.764 0.020 . 2 . . . . A 11 VAL HG21 . 34402 1 133 . 1 1 11 11 VAL HG22 H 1 0.764 0.020 . 2 . . . . A 11 VAL HG22 . 34402 1 134 . 1 1 11 11 VAL HG23 H 1 0.764 0.020 . 2 . . . . A 11 VAL HG23 . 34402 1 135 . 1 1 11 11 VAL CA C 13 61.919 0.400 . 1 . . . . A 11 VAL CA . 34402 1 136 . 1 1 11 11 VAL CB C 13 31.682 0.400 . 1 . . . . A 11 VAL CB . 34402 1 137 . 1 1 11 11 VAL CG1 C 13 19.876 0.400 . 2 . . . . A 11 VAL CG1 . 34402 1 138 . 1 1 11 11 VAL CG2 C 13 21.240 0.400 . 2 . . . . A 11 VAL CG2 . 34402 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 34402 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.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 . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 H1 1 0.820 7.897 0 U 1.248e+03 0.00e+00 - 0 130 116 0 # HG2 I3/H R6 2 7.897 0.820 0 U 1.556e+03 0.00e+00 - 0 116 130 0 # H R6/HG2 I3 3 1.356 7.897 0 U 7.172e+02 0.00e+00 - 0 139 116 0 # HG2 K5/H R6 4 7.897 1.356 0 U 1.276e+03 0.00e+00 - 0 116 139 0 # H R6/HG2 K5 5 4.045 0.834 0 U 4.194e+03 0.00e+00 - 0 117 195 0 # HA R6/HD1 I9 6 0.834 4.045 0 U 8.112e+03 0.00e+00 - 0 195 117 0 # HD1 I9/HA R6 7 1.507 1.507 0 U 4.678e+04 0.00e+00 - 0 178 178 0 # HG13/HG13 I3 8 1.507 0.820 0 U 4.113e+03 0.00e+00 - 0 178 130 0 # HG13/HG2 I3 9 1.507 1.073 0 U 1.886e+04 0.00e+00 - 0 178 131 0 # HG13/HG12 I3 10 1.507 3.708 0 U 2.526e+03 0.00e+00 - 0 178 107 0 # HG13/HA I3 11 1.507 1.984 0 U 2.847e+03 0.00e+00 - 0 178 129 0 # HG13/HB I3 12 1.507 0.874 0 U 7.666e+03 0.00e+00 - 0 178 193 0 # HG13/HD1 I3 13 1.507 8.601 0 U 3.345e+03 0.00e+00 - 0 178 106 0 # HG13/H I3 14 4.108 4.108 0 U 1.779e+05 0.00e+00 - 0 119 119 0 # HA/HA L10 15 4.108 0.860 0 U 3.353e+03 0.00e+00 - 0 119 148 0 # HA/HD1 L10 16 4.108 0.885 0 U 9.833e+03 0.00e+00 - 0 119 189 0 # HA/HD2 L10 17 4.108 1.596 0 U 6.124e+03 0.00e+00 - 0 119 146 0 # HA/HB3 L10 18 4.108 1.694 0 U 2.533e+03 0.00e+00 - 0 119 147 0 # HA/HG L10 19 4.108 7.704 0 U 5.003e+03 0.00e+00 - 0 119 118 0 # HA/H L10 20 4.108 1.758 0 U 6.394e+03 0.00e+00 - 0 119 145 0 # HA/HB2 L10 21 4.108 7.508 0 U 2.488e+03 0.00e+00 - 0 119 124 0 # HA L10/H V11 22 1.398 1.398 0 U 1.158e+05 0.00e+00 - 0 134 134 0 # HG2/HG2 K8 23 1.398 1.741 0 U 3.412e+03 0.00e+00 - 0 134 207 0 # HG2/HD K8 24 1.398 1.877 0 U 3.947e+03 0.00e+00 - 0 134 133 0 # HG2/HB3 K8 25 1.398 2.902 0 U 1.778e+03 0.00e+00 - 0 134 211 0 # HG2/HE K8 26 1.398 3.847 0 U 3.819e+03 0.00e+00 - 0 134 109 0 # HG2/HA K8 27 1.398 1.931 0 U 2.688e+03 0.00e+00 - 0 134 132 0 # HG2/HB2 K8 28 1.398 8.291 0 U 1.212e+03 0.00e+00 - 0 134 108 0 # HG2/H K8 29 1.398 1.688 0 U 1.843e+04 0.00e+00 - 0 134 140 0 # HG2/HG3 K8 30 0.820 1.507 0 U 7.155e+03 0.00e+00 - 0 130 178 0 # HG2/HG13 I3 31 0.820 0.820 0 U 1.187e+06 0.00e+00 - 0 130 130 0 # HG2/HG2 I3 32 0.820 1.073 0 U 9.400e+03 0.00e+00 - 0 130 131 0 # HG2/HG12 I3 33 0.820 8.166 0 U 4.986e+03 0.00e+00 - 0 130 110 0 # HG2 I3/H V4 34 0.820 3.708 0 U 1.585e+04 0.00e+00 - 0 130 107 0 # HG2/HA I3 35 0.820 1.984 0 U 2.749e+04 0.00e+00 - 0 130 129 0 # HG2/HB I3 36 0.820 0.874 0 U 1.644e+05 0.00e+00 - 0 130 193 0 # HG2/HD1 I3 37 0.820 8.601 0 U 3.753e+03 0.00e+00 - 0 130 106 0 # HG2/H I3 38 4.045 4.045 0 U 1.620e+05 0.00e+00 - 0 117 117 0 # HA/HA R6 39 4.045 0.896 0 U 3.816e+03 0.00e+00 - 0 117 152 0 # HA R6/HG2 I9 40 4.045 1.441 0 U 2.547e+03 0.00e+00 - 0 117 144 0 # HA/HG3 R6 41 4.045 1.765 0 U 1.095e+04 0.00e+00 - 0 117 142 0 # HA/HB R6 42 4.045 7.897 0 U 4.540e+03 0.00e+00 - 0 117 116 0 # HA/H R6 43 4.045 1.907 0 U 4.423e+03 0.00e+00 - 0 117 151 0 # HA R6/HB I9 44 4.045 1.507 0 U 3.346e+03 0.00e+00 - 0 117 143 0 # HA/HG2 R6 45 4.045 3.057 0 U 6.385e+03 0.00e+00 - 0 117 141 0 # HA/HD R6 46 4.045 7.546 0 U 1.818e+03 0.00e+00 - 0 117 120 0 # HA R6/H I9 47 4.045 7.642 0 U 1.109e+03 0.00e+00 - 0 117 210 0 # HA/HE R6 48 4.045 8.323 0 U 2.386e+03 0.00e+00 - 0 117 112 0 # HA R6/H F7 49 1.073 1.507 0 U 1.612e+04 0.00e+00 - 0 131 178 0 # HG12/HG13 I3 50 1.073 0.820 0 U 5.646e+03 0.00e+00 - 0 131 130 0 # HG12/HG2 I3 51 1.073 1.073 0 U 9.383e+04 0.00e+00 - 0 131 131 0 # HG12/HG12 I3 52 1.073 3.708 0 U 3.295e+03 0.00e+00 - 0 131 107 0 # HG12/HA I3 53 1.073 1.984 0 U 2.584e+03 0.00e+00 - 0 131 129 0 # HG12/HB I3 54 1.073 0.874 0 U 2.181e+04 0.00e+00 - 0 131 193 0 # HG12/HD1 I3 55 1.073 8.601 0 U 1.919e+03 0.00e+00 - 0 131 106 0 # HG12/H I3 56 1.040 1.040 0 U 5.524e+05 0.00e+00 - 0 127 127 0 # HG2/HG2 V4 57 1.040 8.166 0 U 9.962e+03 0.00e+00 - 0 127 110 0 # HG2/H V4 58 1.040 8.055 0 U 2.295e+03 0.00e+00 - 0 127 114 0 # HG2 V4/H K5 59 1.040 3.643 0 U 1.243e+04 0.00e+00 - 0 127 111 0 # HG2/HA V4 60 1.040 2.073 0 U 1.820e+04 0.00e+00 - 0 127 126 0 # HG2/HB V4 61 1.040 0.982 0 U 1.581e+04 0.00e+00 - 0 127 128 0 # HG2/HG1 V4 62 0.896 4.045 0 U 4.434e+03 0.00e+00 - 0 152 117 0 # HG2 I9/HA R6 63 0.896 0.896 0 U 1.280e+06 0.00e+00 - 0 152 152 0 # HG2/HG2 I9 64 0.896 1.201 0 U 8.285e+03 0.00e+00 - 0 152 198 0 # HG2/HG12 I9 65 0.896 0.834 0 U 1.389e+05 0.00e+00 - 0 152 195 0 # HG2/HD1 I9 66 0.896 3.848 0 U 1.608e+04 0.00e+00 - 0 152 121 0 # HG2/HA I9 67 0.896 1.907 0 U 3.674e+04 0.00e+00 - 0 152 151 0 # HG2/HB I9 68 0.896 1.636 0 U 7.229e+03 0.00e+00 - 0 152 200 0 # HG2/HG13 I9 69 0.896 7.546 0 U 7.438e+03 0.00e+00 - 0 152 120 0 # HG2/H I9 70 0.896 7.704 0 U 4.474e+03 0.00e+00 - 0 152 118 0 # HG2 I9/H L10 71 1.441 4.045 0 U 2.234e+03 0.00e+00 - 0 144 117 0 # HG3/HA R6 72 1.441 1.441 0 U 6.790e+04 0.00e+00 - 0 144 144 0 # HG3/HG3 R6 73 1.441 1.765 0 U 6.571e+03 0.00e+00 - 0 144 142 0 # HG3/HB R6 74 1.441 7.897 0 U 1.514e+03 0.00e+00 - 0 144 116 0 # HG3/H R6 75 1.441 1.507 0 U 4.938e+04 0.00e+00 - 0 144 143 0 # HG3/HG2 R6 76 1.441 3.057 0 U 4.278e+03 0.00e+00 - 0 144 141 0 # HG3/HD R6 77 1.441 7.642 0 U 9.924e+02 0.00e+00 - 0 144 210 0 # HG3/HE R6 78 3.109 3.109 0 U 7.193e+04 0.00e+00 - 0 160 160 0 # HB3/HB3 F2 79 3.109 7.311 0 U 5.268e+02 0.00e+00 - 0 160 216 0 # HB3/HE F2 80 3.109 3.233 0 U 5.957e+04 0.00e+00 - 0 160 159 0 # HB3/HB2 F2 81 3.109 7.261 0 U 3.622e+03 0.00e+00 - 0 160 215 0 # HB3/HD F2 82 3.109 4.470 0 U 5.352e+03 0.00e+00 - 0 160 158 0 # HB3/HA F2 83 3.109 8.601 0 U 1.654e+03 0.00e+00 - 0 160 106 0 # HB3 F2/H I3 84 0.860 4.108 0 U 1.023e+04 0.00e+00 - 0 148 119 0 # HD1/HA L10 85 0.860 0.860 0 U 1.152e+06 0.00e+00 - 0 148 148 0 # HD1/HD1 L10 86 0.860 0.885 0 U 5.615e+05 0.00e+00 - 0 148 189 0 # HD1/HD2 L10 87 0.860 1.596 0 U 7.447e+03 0.00e+00 - 0 148 146 0 # HD1/HB3 L10 88 0.860 1.694 0 U 3.731e+02 0.00e+00 - 0 148 147 0 # HD1/HG L10 89 0.860 4.240 0 U 1.954e+03 0.00e+00 - 0 148 113 0 # HD1 L10/HA F7 90 0.860 7.704 0 U 1.442e+03 0.00e+00 - 0 148 118 0 # HD1/H L10 91 0.860 1.758 0 U 3.511e+03 0.00e+00 - 0 148 145 0 # HD1/HB2 L10 92 8.166 0.820 0 U 4.028e+03 0.00e+00 - 0 110 130 0 # H V4/HG2 I3 93 8.166 1.040 0 U 1.081e+04 0.00e+00 - 0 110 127 0 # H/HG2 V4 94 8.166 8.166 0 U 9.367e+04 0.00e+00 - 0 110 110 0 # H/H V4 95 8.166 3.708 0 U 4.524e+03 0.00e+00 - 0 110 107 0 # H V4/HA I3 96 8.166 8.055 0 U 7.855e+03 0.00e+00 - 0 110 114 0 # H V4/H K5 97 8.166 3.643 0 U 6.004e+03 0.00e+00 - 0 110 111 0 # H/HA V4 98 8.166 2.073 0 U 1.131e+04 0.00e+00 - 0 110 126 0 # H/HB V4 99 8.166 1.984 0 U 7.250e+03 0.00e+00 - 0 110 129 0 # H V4/HB I3 100 8.166 0.982 0 U 2.804e+03 0.00e+00 - 0 110 128 0 # H/HG1 V4 101 8.166 0.874 0 U 1.178e+03 0.00e+00 - 0 110 193 0 # H V4/HD1 I3 102 8.166 8.601 0 U 5.984e+03 0.00e+00 - 0 110 106 0 # H V4/H I3 103 1.201 0.896 0 U 9.322e+03 0.00e+00 - 0 198 152 0 # HG12/HG2 I9 104 1.201 1.201 0 U 2.381e+06 0.00e+00 - 0 198 198 0 # HG12/HG12 I9 105 1.201 0.834 0 U 8.439e+03 0.00e+00 - 0 198 195 0 # HG12/HD1 I9 106 1.201 3.848 0 U 4.481e+03 0.00e+00 - 0 198 121 0 # HG12/HA I9 107 1.201 1.907 0 U 5.276e+02 0.00e+00 - 0 198 151 0 # HG12/HB I9 108 1.201 1.636 0 U 1.752e+04 0.00e+00 - 0 198 200 0 # HG12/HG13 I9 109 1.201 7.546 0 U 2.265e+03 0.00e+00 - 0 198 120 0 # HG12/H I9 110 0.834 0.896 0 U 4.171e+04 0.00e+00 - 0 195 152 0 # HD1/HG2 I9 111 0.834 1.201 0 U 9.755e+03 0.00e+00 - 0 195 198 0 # HD1/HG12 I9 112 0.834 0.834 0 U 1.084e+06 0.00e+00 - 0 195 195 0 # HD1/HD1 I9 113 0.834 3.848 0 U 4.412e+03 0.00e+00 - 0 195 121 0 # HD1/HA I9 114 0.834 1.907 0 U 1.192e+04 0.00e+00 - 0 195 151 0 # HD1/HB I9 115 0.834 1.636 0 U 1.065e+04 0.00e+00 - 0 195 200 0 # HD1/HG13 I9 116 0.834 7.546 0 U 2.827e+03 0.00e+00 - 0 195 120 0 # HD1/H I9 117 0.885 4.108 0 U 1.251e+04 0.00e+00 - 0 189 119 0 # HD2/HA L10 118 0.885 0.860 0 U -9.235e+05 0.00e+00 - 0 189 148 0 # HD2/HD1 L10 119 0.885 0.885 0 U 2.463e+06 0.00e+00 - 0 189 189 0 # HD2/HD2 L10 120 0.885 1.596 0 U 9.581e+03 0.00e+00 - 0 189 146 0 # HD2/HB3 L10 121 0.885 1.694 0 U 3.720e+03 0.00e+00 - 0 189 147 0 # HD2/HG L10 122 0.885 4.240 0 U 5.154e+03 0.00e+00 - 0 189 113 0 # HD2 L10/HA F7 123 0.885 7.704 0 U 4.192e+03 0.00e+00 - 0 189 118 0 # HD2/H L10 124 0.885 1.758 0 U 1.304e+04 0.00e+00 - 0 189 145 0 # HD2/HB2 L10 125 0.885 7.120 0 U -2.589e+02 0.00e+00 - 0 189 217 0 # HD2 L10/HD F7 126 0.885 7.508 0 U 7.360e+02 0.00e+00 - 0 189 124 0 # HD2 L10/H V11 127 3.708 1.507 0 U 3.741e+03 0.00e+00 - 0 107 178 0 # HA/HG13 I3 128 3.708 0.820 0 U 8.865e+03 0.00e+00 - 0 107 130 0 # HA/HG2 I3 129 3.708 1.073 0 U 5.566e+03 0.00e+00 - 0 107 131 0 # HA/HG12 I3 130 3.708 8.166 0 U 3.527e+03 0.00e+00 - 0 107 110 0 # HA I3/H V4 131 3.708 3.708 0 U 1.112e+05 0.00e+00 - 0 107 107 0 # HA/HA I3 132 3.708 1.765 0 U 3.594e+03 0.00e+00 - 0 107 142 0 # HA I3/HB R6 133 3.708 1.984 0 U 4.651e+03 0.00e+00 - 0 107 129 0 # HA/HB I3 134 3.708 7.897 0 U 1.617e+03 0.00e+00 - 0 107 116 0 # HA I3/H R6 135 3.708 7.261 0 U 1.165e+03 0.00e+00 - 0 107 215 0 # HA I3/HD F2 136 3.708 0.874 0 U 3.813e+03 0.00e+00 - 0 107 193 0 # HA/HD1 I3 137 3.708 8.601 0 U 3.924e+03 0.00e+00 - 0 107 106 0 # HA/H I3 138 1.741 1.398 0 U 4.461e+03 0.00e+00 - 0 207 134 0 # HD/HG2 K8 139 1.741 1.741 0 U 1.400e+05 0.00e+00 - 0 207 207 0 # HD/HD K8 140 1.741 1.877 0 U 6.615e+03 0.00e+00 - 0 207 133 0 # HD/HB3 K8 141 1.741 2.902 0 U 7.016e+02 0.00e+00 - 0 207 211 0 # HD/HE K8 142 1.741 3.847 0 U 1.299e+03 0.00e+00 - 0 207 109 0 # HD/HA K8 143 1.741 1.931 0 U 3.165e+03 0.00e+00 - 0 207 132 0 # HD/HB2 K8 144 1.741 8.291 0 U 1.936e+03 0.00e+00 - 0 207 108 0 # HD/H K8 145 1.741 1.688 0 U 4.016e+04 0.00e+00 - 0 207 140 0 # HD/HG3 K8 146 8.055 1.040 0 U 2.659e+03 0.00e+00 - 0 114 127 0 # H K5/HG2 V4 147 8.055 8.166 0 U 9.492e+03 0.00e+00 - 0 114 110 0 # H K5/H V4 148 8.055 8.055 0 U 1.257e+05 0.00e+00 - 0 114 114 0 # H/H K5 149 8.055 1.633 0 U 1.929e+03 0.00e+00 - 0 114 137 0 # H/HD K5 150 8.055 3.643 0 U 6.020e+03 0.00e+00 - 0 114 111 0 # H K5/HA V4 151 8.055 2.073 0 U 7.391e+03 0.00e+00 - 0 114 126 0 # H K5/HB V4 152 8.055 1.356 0 U 1.991e+03 0.00e+00 - 0 114 139 0 # H/HG2 K5 153 8.055 7.897 0 U 7.628e+03 0.00e+00 - 0 114 116 0 # H K5/H R6 154 8.055 2.922 0 U 5.985e+02 0.00e+00 - 0 114 213 0 # H/HE K5 155 8.055 1.798 0 U 8.851e+03 0.00e+00 - 0 114 136 0 # H/HB3 K5 156 8.055 0.982 0 U 3.405e+03 0.00e+00 - 0 114 128 0 # H K5/HG1 V4 157 8.055 3.955 0 U 1.026e+04 0.00e+00 - 0 114 115 0 # H/HA K5 158 8.055 4.470 0 U 2.158e+03 0.00e+00 - 0 114 158 0 # H K5/HA F2 159 8.055 1.504 0 U 4.458e+03 0.00e+00 - 0 114 138 0 # H/HG3 K5 160 8.055 1.835 0 U 1.390e+04 0.00e+00 - 0 114 135 0 # H/HB2 K5 161 1.633 8.055 0 U 1.471e+03 0.00e+00 - 0 137 114 0 # HD/H K5 162 1.633 1.633 0 U -2.481e+05 0.00e+00 - 0 137 137 0 # HD/HD K5 163 1.633 1.356 0 U 1.205e+04 0.00e+00 - 0 137 139 0 # HD/HG2 K5 164 1.633 2.922 0 U 1.263e+04 0.00e+00 - 0 137 213 0 # HD/HE K5 165 1.633 1.798 0 U 7.196e+03 0.00e+00 - 0 137 136 0 # HD/HB3 K5 166 1.633 3.955 0 U 2.513e+03 0.00e+00 - 0 137 115 0 # HD/HA K5 167 1.633 1.504 0 U 3.498e+04 0.00e+00 - 0 137 138 0 # HD/HG3 K5 168 1.633 1.835 0 U 3.731e+03 0.00e+00 - 0 137 135 0 # HD/HB2 K5 169 7.311 3.109 0 U 7.055e+02 0.00e+00 - 0 216 160 0 # HE/HB3 F2 170 7.311 7.311 0 U 2.829e+05 0.00e+00 - 0 216 216 0 # HE/HE F2 171 7.311 3.233 0 U 3.185e+02 0.00e+00 - 0 216 159 0 # HE/HB2 F2 172 7.311 7.261 0 U 6.495e+04 0.00e+00 - 0 216 215 0 # HE/HD F2 173 7.311 4.470 0 U 4.512e+02 0.00e+00 - 0 216 158 0 # HE/HA F2 174 3.643 1.040 0 U 1.136e+04 0.00e+00 - 0 111 127 0 # HA/HG2 V4 175 3.643 8.166 0 U 4.999e+03 0.00e+00 - 0 111 110 0 # HA/H V4 176 3.643 8.055 0 U 3.974e+03 0.00e+00 - 0 111 114 0 # HA V4/H K5 177 3.643 3.643 0 U 1.437e+05 0.00e+00 - 0 111 111 0 # HA/HA V4 178 3.643 2.073 0 U 5.457e+03 0.00e+00 - 0 111 126 0 # HA/HB V4 179 3.643 3.103 0 U 3.645e+03 0.00e+00 - 0 111 123 0 # HA V4/HB3 F7 180 3.643 0.982 0 U 9.312e+03 0.00e+00 - 0 111 128 0 # HA/HG1 V4 181 3.643 8.323 0 U 2.818e+03 0.00e+00 - 0 111 112 0 # HA V4/H F7 182 3.643 3.236 0 U 4.978e+03 0.00e+00 - 0 111 122 0 # HA V4/HB2 F7 183 2.073 1.040 0 U 6.883e+03 0.00e+00 - 0 126 127 0 # HB/HG2 V4 184 2.073 8.166 0 U 5.653e+03 0.00e+00 - 0 126 110 0 # HB/H V4 185 2.073 8.055 0 U 3.190e+03 0.00e+00 - 0 126 114 0 # HB V4/H K5 186 2.073 3.643 0 U 2.938e+03 0.00e+00 - 0 126 111 0 # HB/HA V4 187 2.073 2.073 0 U 9.506e+04 0.00e+00 - 0 126 126 0 # HB/HB V4 188 2.073 0.982 0 U 6.249e+03 0.00e+00 - 0 126 128 0 # HB/HG1 V4 189 3.103 3.643 0 U 3.270e+03 0.00e+00 - 0 123 111 0 # HB3 F7/HA V4 190 3.103 3.103 0 U 9.728e+04 0.00e+00 - 0 123 123 0 # HB3/HB3 F7 191 3.103 7.077 0 U -4.149e+02 0.00e+00 - 0 123 218 0 # HB3/HE F7 192 3.103 4.240 0 U 6.463e+03 0.00e+00 - 0 123 113 0 # HB3/HA F7 193 3.103 8.291 0 U 1.608e+03 0.00e+00 - 0 123 108 0 # HB3 F7/H K8 194 3.103 7.120 0 U 3.761e+03 0.00e+00 - 0 123 217 0 # HB3/HD F7 195 3.103 8.323 0 U 9.624e+03 0.00e+00 - 0 123 112 0 # HB3/H F7 196 3.103 3.236 0 U 7.381e+03 0.00e+00 - 0 123 122 0 # HB3/HB2 F7 197 1.765 4.045 0 U 8.073e+03 0.00e+00 - 0 142 117 0 # HB/HA R6 198 1.765 1.441 0 U 6.172e+03 0.00e+00 - 0 142 144 0 # HB/HG3 R6 199 1.765 3.708 0 U 2.236e+03 0.00e+00 - 0 142 107 0 # HB R6/HA I3 200 1.765 1.765 0 U 8.650e+04 0.00e+00 - 0 142 142 0 # HB/HB R6 201 1.765 7.897 0 U 7.332e+03 0.00e+00 - 0 142 116 0 # HB/H R6 202 1.765 1.507 0 U 8.259e+03 0.00e+00 - 0 142 143 0 # HB/HG2 R6 203 1.765 3.057 0 U 3.434e+03 0.00e+00 - 0 142 141 0 # HB/HD R6 204 1.765 7.642 0 U 1.475e+03 0.00e+00 - 0 142 210 0 # HB/HE R6 205 3.917 3.917 0 U 3.416e+04 0.00e+00 - 0 174 174 0 # HA2/HA2 G1 206 3.917 3.831 0 U 4.225e+04 0.00e+00 - 0 174 176 0 # HA2/HA3 G1 207 1.356 8.055 0 U 1.172e+03 0.00e+00 - 0 139 114 0 # HG2/H K5 208 1.356 1.633 0 U 7.156e+03 0.00e+00 - 0 139 137 0 # HG2/HD K5 209 1.356 1.356 0 U 1.652e+05 0.00e+00 - 0 139 139 0 # HG2/HG2 K5 210 1.356 2.922 0 U 1.795e+03 0.00e+00 - 0 139 213 0 # HG2/HE K5 211 1.356 1.798 0 U 3.472e+03 0.00e+00 - 0 139 136 0 # HG2/HB3 K5 212 1.356 3.955 0 U 2.114e+03 0.00e+00 - 0 139 115 0 # HG2/HA K5 213 1.356 1.504 0 U 2.565e+04 0.00e+00 - 0 139 138 0 # HG2/HG3 K5 214 1.356 1.835 0 U 2.410e+03 0.00e+00 - 0 139 135 0 # HG2/HB2 K5 215 3.848 0.896 0 U 9.736e+03 0.00e+00 - 0 121 152 0 # HA/HG2 I9 216 3.848 1.201 0 U 6.869e+03 0.00e+00 - 0 121 198 0 # HA/HG12 I9 217 3.848 0.834 0 U 3.365e+03 0.00e+00 - 0 121 195 0 # HA/HD1 I9 218 3.848 3.848 0 U 4.594e+05 0.00e+00 - 0 121 121 0 # HA/HA I9 219 3.848 1.907 0 U 5.676e+03 0.00e+00 - 0 121 151 0 # HA/HB I9 220 3.848 1.636 0 U 5.204e+03 0.00e+00 - 0 121 200 0 # HA/HG13 I9 221 3.848 7.546 0 U 9.537e+03 0.00e+00 - 0 121 120 0 # HA/H I9 222 3.848 7.704 0 U 4.219e+03 0.00e+00 - 0 121 118 0 # HA I9/H L10 223 1.877 1.398 0 U 6.312e+03 0.00e+00 - 0 133 134 0 # HB3/HG2 K8 224 1.877 1.741 0 U 7.682e+03 0.00e+00 - 0 133 207 0 # HB3/HD K8 225 1.877 1.877 0 U 9.670e+04 0.00e+00 - 0 133 133 0 # HB3/HB3 K8 226 1.877 2.902 0 U 9.959e+02 0.00e+00 - 0 133 211 0 # HB3/HE K8 227 1.877 3.847 0 U 9.154e+03 0.00e+00 - 0 133 109 0 # HB3/HA K8 228 1.877 1.931 0 U 6.744e+04 0.00e+00 - 0 133 132 0 # HB3/HB2 K8 229 1.877 8.291 0 U 5.533e+03 0.00e+00 - 0 133 108 0 # HB3/H K8 230 1.877 1.688 0 U 1.592e+04 0.00e+00 - 0 133 140 0 # HB3/HG3 K8 231 1.984 1.507 0 U 4.123e+03 0.00e+00 - 0 129 178 0 # HB/HG13 I3 232 1.984 0.820 0 U 8.135e+03 0.00e+00 - 0 129 130 0 # HB/HG2 I3 233 1.984 1.073 0 U 3.490e+03 0.00e+00 - 0 129 131 0 # HB/HG12 I3 234 1.984 8.166 0 U 4.381e+03 0.00e+00 - 0 129 110 0 # HB I3/H V4 235 1.984 3.708 0 U 2.137e+03 0.00e+00 - 0 129 107 0 # HB/HA I3 236 1.984 1.984 0 U 9.313e+04 0.00e+00 - 0 129 129 0 # HB/HB I3 237 1.984 0.874 0 U 5.253e+03 0.00e+00 - 0 129 193 0 # HB/HD1 I3 238 1.984 8.601 0 U 7.637e+03 0.00e+00 - 0 129 106 0 # HB/H I3 239 7.897 4.045 0 U 8.213e+03 0.00e+00 - 0 116 117 0 # H/HA R6 240 7.897 1.441 0 U 2.848e+03 0.00e+00 - 0 116 144 0 # H/HG3 R6 241 7.897 3.708 0 U 2.459e+03 0.00e+00 - 0 116 107 0 # H R6/HA I3 242 7.897 8.055 0 U 6.646e+03 0.00e+00 - 0 116 114 0 # H R6/H K5 243 7.897 1.765 0 U 1.926e+04 0.00e+00 - 0 116 142 0 # H/HB R6 244 7.897 7.897 0 U 1.106e+05 0.00e+00 - 0 116 116 0 # H/H R6 245 7.897 1.507 0 U 4.343e+03 0.00e+00 - 0 116 143 0 # H/HG2 R6 246 7.897 3.057 0 U 1.724e+03 0.00e+00 - 0 116 141 0 # H/HD R6 247 7.897 3.955 0 U 3.940e+03 0.00e+00 - 0 116 115 0 # H R6/HA K5 248 7.897 7.642 0 U 1.089e+03 0.00e+00 - 0 116 210 0 # H/HE R6 249 7.897 8.323 0 U 8.842e+03 0.00e+00 - 0 116 112 0 # H R6/H F7 250 2.902 1.398 0 U 2.718e+03 0.00e+00 - 0 211 134 0 # HE/HG2 K8 251 2.902 1.741 0 U 1.416e+03 0.00e+00 - 0 211 207 0 # HE/HD K8 252 2.902 1.877 0 U 1.370e+03 0.00e+00 - 0 211 133 0 # HE/HB3 K8 253 2.902 2.902 0 U 3.724e+05 0.00e+00 - 0 211 211 0 # HE/HE K8 254 2.902 3.847 0 U 6.377e+02 0.00e+00 - 0 211 109 0 # HE/HA K8 255 2.902 1.931 0 U 8.733e+02 0.00e+00 - 0 211 132 0 # HE/HB2 K8 256 2.902 0.982 0 U 3.032e+03 0.00e+00 - 0 211 128 0 # HE K8/HG1 V4 257 2.902 8.291 0 U 4.630e+02 0.00e+00 - 0 211 108 0 # HE/H K8 258 2.902 1.688 0 U 5.558e+03 0.00e+00 - 0 211 140 0 # HE/HG3 K8 259 3.233 3.109 0 U 1.113e+05 0.00e+00 - 0 159 160 0 # HB2/HB3 F2 260 3.233 7.311 0 U 4.479e+02 0.00e+00 - 0 159 216 0 # HB2/HE F2 261 3.233 3.233 0 U 3.689e+03 0.00e+00 - 0 159 159 0 # HB2/HB2 F2 262 3.233 7.261 0 U 2.901e+03 0.00e+00 - 0 159 215 0 # HB2/HD F2 263 3.233 4.470 0 U 5.792e+03 0.00e+00 - 0 159 158 0 # HB2/HA F2 264 3.233 8.601 0 U 1.487e+03 0.00e+00 - 0 159 106 0 # HB2 F2/H I3 265 2.922 8.055 0 U 3.399e+02 0.00e+00 - 0 213 114 0 # HE/H K5 266 2.922 1.633 0 U 1.037e+04 0.00e+00 - 0 213 137 0 # HE/HD K5 267 2.922 1.356 0 U 3.151e+03 0.00e+00 - 0 213 139 0 # HE/HG2 K5 268 2.922 2.922 0 U 5.840e+05 0.00e+00 - 0 213 213 0 # HE/HE K5 269 2.922 1.798 0 U 7.832e+02 0.00e+00 - 0 213 136 0 # HE/HB3 K5 270 2.922 3.955 0 U 1.060e+02 0.00e+00 - 0 213 115 0 # HE/HA K5 271 2.922 1.504 0 U 3.171e+03 0.00e+00 - 0 213 138 0 # HE/HG3 K5 272 2.922 1.835 0 U 8.832e+02 0.00e+00 - 0 213 135 0 # HE/HB2 K5 273 1.907 4.045 0 U 3.682e+03 0.00e+00 - 0 151 117 0 # HB I9/HA R6 274 1.907 0.896 0 U 9.908e+03 0.00e+00 - 0 151 152 0 # HB/HG2 I9 275 1.907 1.201 0 U 3.159e+03 0.00e+00 - 0 151 198 0 # HB/HG12 I9 276 1.907 0.834 0 U 6.157e+03 0.00e+00 - 0 151 195 0 # HB/HD1 I9 277 1.907 3.848 0 U 8.301e+03 0.00e+00 - 0 151 121 0 # HB/HA I9 278 1.907 1.907 0 U 1.401e+05 0.00e+00 - 0 151 151 0 # HB/HB I9 279 1.907 1.636 0 U 6.477e+03 0.00e+00 - 0 151 200 0 # HB/HG13 I9 280 1.907 7.546 0 U 9.055e+03 0.00e+00 - 0 151 120 0 # HB/H I9 281 1.907 7.704 0 U 4.061e+03 0.00e+00 - 0 151 118 0 # HB I9/H L10 282 1.596 4.108 0 U 6.546e+03 0.00e+00 - 0 146 119 0 # HB3/HA L10 283 1.596 0.860 0 U 4.862e+03 0.00e+00 - 0 146 148 0 # HB3/HD1 L10 284 1.596 0.885 0 U 1.079e+04 0.00e+00 - 0 146 189 0 # HB3/HD2 L10 285 1.596 1.596 0 U 1.552e+05 0.00e+00 - 0 146 146 0 # HB3/HB3 L10 286 1.596 1.694 0 U 4.162e+04 0.00e+00 - 0 146 147 0 # HB3/HG L10 287 1.596 4.240 0 U 2.829e+03 0.00e+00 - 0 146 113 0 # HB3 L10/HA F7 288 1.596 7.704 0 U 6.009e+03 0.00e+00 - 0 146 118 0 # HB3/H L10 289 1.596 1.758 0 U 4.118e+04 0.00e+00 - 0 146 145 0 # HB3/HB2 L10 290 1.596 7.508 0 U 2.683e+03 0.00e+00 - 0 146 124 0 # HB3 L10/H V11 291 2.022 2.022 0 U 1.068e+05 0.00e+00 - 0 150 150 0 # HB/HB V11 292 2.022 0.764 0 U 1.487e+04 0.00e+00 - 0 150 191 0 # HB/HG2 V11 293 2.022 3.987 0 U 5.133e+03 0.00e+00 - 0 150 125 0 # HB/HA V11 294 2.022 0.751 0 U 3.882e+02 0.00e+00 - 0 150 149 0 # HB/HG1 V11 295 2.022 7.508 0 U 2.341e+03 0.00e+00 - 0 150 124 0 # HB/H V11 296 1.507 4.045 0 U 2.980e+03 0.00e+00 - 0 143 117 0 # HG2/HA R6 297 1.507 1.441 0 U 4.046e+04 0.00e+00 - 0 143 144 0 # HG2/HG3 R6 298 1.507 1.765 0 U 9.917e+03 0.00e+00 - 0 143 142 0 # HG2/HB R6 299 1.507 7.897 0 U 2.431e+03 0.00e+00 - 0 143 116 0 # HG2/H R6 300 1.507 1.507 0 U 4.678e+04 0.00e+00 - 0 143 143 0 # HG2/HG2 R6 301 1.507 3.057 0 U 5.396e+03 0.00e+00 - 0 143 141 0 # HG2/HD R6 302 1.507 7.642 0 U 1.492e+03 0.00e+00 - 0 143 210 0 # HG2/HE R6 303 1.694 4.108 0 U 3.293e+03 0.00e+00 - 0 147 119 0 # HG/HA L10 304 1.694 0.860 0 U 2.146e+03 0.00e+00 - 0 147 148 0 # HG/HD1 L10 305 1.694 0.885 0 U 7.175e+03 0.00e+00 - 0 147 189 0 # HG/HD2 L10 306 1.694 1.596 0 U 3.214e+04 0.00e+00 - 0 147 146 0 # HG/HB3 L10 307 1.694 1.694 0 U 1.828e+05 0.00e+00 - 0 147 147 0 # HG/HG L10 308 1.694 7.704 0 U 4.731e+03 0.00e+00 - 0 147 118 0 # HG/H L10 309 1.694 1.758 0 U 2.788e+04 0.00e+00 - 0 147 145 0 # HG/HB2 L10 310 0.764 2.022 0 U -3.890e+03 0.00e+00 - 0 191 150 0 # HG2/HB V11 311 0.764 0.764 0 U 7.780e+05 0.00e+00 - 0 191 191 0 # HG2/HG2 V11 312 0.764 3.987 0 U 3.456e+03 0.00e+00 - 0 191 125 0 # HG2/HA V11 313 0.764 0.751 0 U -1.903e+05 0.00e+00 - 0 191 149 0 # HG2/HG1 V11 314 0.764 7.508 0 U 2.970e+03 0.00e+00 - 0 191 124 0 # HG2/H V11 315 3.847 1.398 0 U 6.098e+03 0.00e+00 - 0 109 134 0 # HA/HG2 K8 316 3.847 1.741 0 U 1.617e+03 0.00e+00 - 0 109 207 0 # HA/HD K8 317 3.847 1.877 0 U 8.220e+03 0.00e+00 - 0 109 133 0 # HA/HB3 K8 318 3.847 2.902 0 U 9.169e+02 0.00e+00 - 0 109 211 0 # HA/HE K8 319 3.847 3.847 0 U -1.092e+05 0.00e+00 - 0 109 109 0 # HA/HA K8 320 3.847 1.931 0 U 6.328e+03 0.00e+00 - 0 109 132 0 # HA/HB2 K8 321 3.847 0.751 0 U 7.224e+03 0.00e+00 - 0 109 149 0 # HA K8/HG1 V11 322 3.847 8.291 0 U 6.219e+03 0.00e+00 - 0 109 108 0 # HA/H K8 323 3.847 1.688 0 U 5.066e+03 0.00e+00 - 0 109 140 0 # HA/HG3 K8 324 7.077 3.103 0 U 5.648e+02 0.00e+00 - 0 218 123 0 # HE/HB3 F7 325 7.077 7.077 0 U 2.280e+05 0.00e+00 - 0 218 218 0 # HE/HE F7 326 7.077 4.240 0 U 5.118e+02 0.00e+00 - 0 218 113 0 # HE/HA F7 327 7.077 7.120 0 U 9.675e+04 0.00e+00 - 0 218 217 0 # HE/HD F7 328 7.077 8.323 0 U 1.012e+02 0.00e+00 - 0 218 112 0 # HE/H F7 329 7.077 3.236 0 U 8.627e+02 0.00e+00 - 0 218 122 0 # HE/HB2 F7 330 4.240 0.860 0 U 3.811e+02 0.00e+00 - 0 113 148 0 # HA F7/HD1 L10 331 4.240 0.885 0 U 2.148e+03 0.00e+00 - 0 113 189 0 # HA F7/HD2 L10 332 4.240 3.103 0 U 3.341e+03 0.00e+00 - 0 113 123 0 # HA/HB3 F7 333 4.240 1.596 0 U 1.658e+03 0.00e+00 - 0 113 146 0 # HA F7/HB3 L10 334 4.240 7.077 0 U -3.304e+02 0.00e+00 - 0 113 218 0 # HA/HE F7 335 4.240 4.240 0 U 7.095e+04 0.00e+00 - 0 113 113 0 # HA/HA F7 336 4.240 7.704 0 U 9.114e+02 0.00e+00 - 0 113 118 0 # HA F7/H L10 337 4.240 1.758 0 U 2.268e+03 0.00e+00 - 0 113 145 0 # HA F7/HB2 L10 338 4.240 8.291 0 U 9.172e+02 0.00e+00 - 0 113 108 0 # HA F7/H K8 339 4.240 7.120 0 U 2.088e+03 0.00e+00 - 0 113 217 0 # HA/HD F7 340 4.240 8.323 0 U 2.932e+03 0.00e+00 - 0 113 112 0 # HA/H F7 341 4.240 3.236 0 U 2.719e+03 0.00e+00 - 0 113 122 0 # HA/HB2 F7 342 1.798 8.055 0 U 6.166e+03 0.00e+00 - 0 136 114 0 # HB3/H K5 343 1.798 1.633 0 U 8.043e+03 0.00e+00 - 0 136 137 0 # HB3/HD K5 344 1.798 1.356 0 U 4.387e+03 0.00e+00 - 0 136 139 0 # HB3/HG2 K5 345 1.798 2.922 0 U 9.456e+02 0.00e+00 - 0 136 213 0 # HB3/HE K5 346 1.798 1.798 0 U 8.687e+04 0.00e+00 - 0 136 136 0 # HB3/HB3 K5 347 1.798 3.955 0 U 5.907e+03 0.00e+00 - 0 136 115 0 # HB3/HA K5 348 1.798 1.504 0 U 5.241e+03 0.00e+00 - 0 136 138 0 # HB3/HG3 K5 349 1.798 1.835 0 U 5.620e+04 0.00e+00 - 0 136 135 0 # HB3/HB2 K5 350 3.987 2.022 0 U 7.672e+03 0.00e+00 - 0 125 150 0 # HA/HB V11 351 3.987 0.764 0 U 9.871e+03 0.00e+00 - 0 125 191 0 # HA/HG2 V11 352 3.987 3.987 0 U 1.754e+05 0.00e+00 - 0 125 125 0 # HA/HA V11 353 3.987 0.751 0 U 1.521e+03 0.00e+00 - 0 125 149 0 # HA/HG1 V11 354 3.987 7.508 0 U 5.397e+03 0.00e+00 - 0 125 124 0 # HA/H V11 355 3.057 4.045 0 U 5.787e+03 0.00e+00 - 0 141 117 0 # HD/HA R6 356 3.057 1.441 0 U 4.854e+03 0.00e+00 - 0 141 144 0 # HD/HG3 R6 357 3.057 1.765 0 U 4.964e+03 0.00e+00 - 0 141 142 0 # HD/HB R6 358 3.057 7.897 0 U 9.465e+02 0.00e+00 - 0 141 116 0 # HD/H R6 359 3.057 1.507 0 U 5.511e+03 0.00e+00 - 0 141 143 0 # HD/HG2 R6 360 3.057 3.057 0 U 1.655e+05 0.00e+00 - 0 141 141 0 # HD/HD R6 361 3.057 7.642 0 U 3.648e+03 0.00e+00 - 0 141 210 0 # HD/HE R6 362 1.636 0.896 0 U 7.664e+03 0.00e+00 - 0 200 152 0 # HG13/HG2 I9 363 1.636 1.201 0 U 2.319e+04 0.00e+00 - 0 200 198 0 # HG13/HG12 I9 364 1.636 0.834 0 U 2.859e+03 0.00e+00 - 0 200 195 0 # HG13/HD1 I9 365 1.636 3.848 0 U 3.488e+03 0.00e+00 - 0 200 121 0 # HG13/HA I9 366 1.636 1.907 0 U 4.283e+03 0.00e+00 - 0 200 151 0 # HG13/HB I9 367 1.636 1.636 0 U 7.566e+05 0.00e+00 - 0 200 200 0 # HG13/HG13 I9 368 1.636 7.546 0 U 4.485e+03 0.00e+00 - 0 200 120 0 # HG13/H I9 369 7.546 4.045 0 U 2.676e+03 0.00e+00 - 0 120 117 0 # H I9/HA R6 370 7.546 0.896 0 U 5.123e+03 0.00e+00 - 0 120 152 0 # H/HG2 I9 371 7.546 1.201 0 U 4.813e+03 0.00e+00 - 0 120 198 0 # H/HG12 I9 372 7.546 0.834 0 U 2.683e+03 0.00e+00 - 0 120 195 0 # H/HD1 I9 373 7.546 3.848 0 U 1.202e+04 0.00e+00 - 0 120 121 0 # H/HA I9 374 7.546 1.907 0 U 1.753e+04 0.00e+00 - 0 120 151 0 # H/HB I9 375 7.546 1.636 0 U 9.507e+03 0.00e+00 - 0 120 200 0 # H/HG13 I9 376 7.546 7.546 0 U 1.233e+05 0.00e+00 - 0 120 120 0 # H/H I9 377 7.546 7.704 0 U 8.952e+03 0.00e+00 - 0 120 118 0 # H I9/H L10 378 7.546 8.291 0 U 6.630e+03 0.00e+00 - 0 120 108 0 # H I9/H K8 379 3.831 3.917 0 U 4.073e+04 0.00e+00 - 0 176 174 0 # HA3/HA2 G1 380 3.831 3.831 0 U 1.836e+05 0.00e+00 - 0 176 176 0 # HA3/HA3 G1 381 7.704 4.108 0 U 8.368e+03 0.00e+00 - 0 118 119 0 # H/HA L10 382 7.704 0.896 0 U 5.162e+03 0.00e+00 - 0 118 152 0 # H L10/HG2 I9 383 7.704 0.860 0 U 1.235e+03 0.00e+00 - 0 118 148 0 # H/HD1 L10 384 7.704 0.885 0 U 1.720e+03 0.00e+00 - 0 118 189 0 # H/HD2 L10 385 7.704 3.848 0 U 5.874e+03 0.00e+00 - 0 118 121 0 # H L10/HA I9 386 7.704 1.907 0 U 7.933e+03 0.00e+00 - 0 118 151 0 # H L10/HB I9 387 7.704 1.596 0 U 8.365e+03 0.00e+00 - 0 118 146 0 # H/HB3 L10 388 7.704 1.694 0 U 7.021e+03 0.00e+00 - 0 118 147 0 # H/HG L10 389 7.704 4.240 0 U 3.096e+03 0.00e+00 - 0 118 113 0 # H L10/HA F7 390 7.704 7.546 0 U 1.094e+04 0.00e+00 - 0 118 120 0 # H L10/H I9 391 7.704 7.704 0 U 1.179e+05 0.00e+00 - 0 118 118 0 # H/H L10 392 7.704 1.758 0 U 1.336e+04 0.00e+00 - 0 118 145 0 # H/HB2 L10 393 7.704 7.508 0 U 6.399e+03 0.00e+00 - 0 118 124 0 # H L10/H V11 394 7.261 3.109 0 U 3.966e+03 0.00e+00 - 0 215 160 0 # HD/HB3 F2 395 7.261 3.708 0 U 1.391e+03 0.00e+00 - 0 215 107 0 # HD F2/HA I3 396 7.261 7.311 0 U 2.310e+05 0.00e+00 - 0 215 216 0 # HD/HE F2 397 7.261 3.233 0 U 3.099e+03 0.00e+00 - 0 215 159 0 # HD/HB2 F2 398 7.261 7.261 0 U 4.362e+05 0.00e+00 - 0 215 215 0 # HD/HD F2 399 7.261 4.470 0 U 2.444e+03 0.00e+00 - 0 215 158 0 # HD/HA F2 400 1.931 1.398 0 U 4.542e+03 0.00e+00 - 0 132 134 0 # HB2/HG2 K8 401 1.931 1.741 0 U 3.528e+03 0.00e+00 - 0 132 207 0 # HB2/HD K8 402 1.931 1.877 0 U 4.113e+04 0.00e+00 - 0 132 133 0 # HB2/HB3 K8 403 1.931 2.902 0 U 4.670e+02 0.00e+00 - 0 132 211 0 # HB2/HE K8 404 1.931 3.847 0 U 6.060e+03 0.00e+00 - 0 132 109 0 # HB2/HA K8 405 1.931 1.931 0 U 6.432e+04 0.00e+00 - 0 132 132 0 # HB2/HB2 K8 406 1.931 8.291 0 U 4.303e+03 0.00e+00 - 0 132 108 0 # HB2/H K8 407 1.931 1.688 0 U 6.457e+03 0.00e+00 - 0 132 140 0 # HB2/HG3 K8 408 0.982 1.040 0 U 9.199e+03 0.00e+00 - 0 128 127 0 # HG1/HG2 V4 409 0.982 8.166 0 U 4.674e+03 0.00e+00 - 0 128 110 0 # HG1/H V4 410 0.982 8.055 0 U 3.981e+03 0.00e+00 - 0 128 114 0 # HG1 V4/H K5 411 0.982 3.643 0 U 1.478e+04 0.00e+00 - 0 128 111 0 # HG1/HA V4 412 0.982 2.073 0 U 3.106e+04 0.00e+00 - 0 128 126 0 # HG1/HB V4 413 0.982 2.902 0 U 5.211e+03 0.00e+00 - 0 128 211 0 # HG1 V4/HE K8 414 0.982 0.982 0 U 9.657e+05 0.00e+00 - 0 128 128 0 # HG1/HG1 V4 415 0.982 3.955 0 U 4.141e+03 0.00e+00 - 0 128 115 0 # HG1 V4/HA K5 416 3.955 8.055 0 U 4.424e+03 0.00e+00 - 0 115 114 0 # HA/H K5 417 3.955 1.633 0 U 1.672e+03 0.00e+00 - 0 115 137 0 # HA/HD K5 418 3.955 1.356 0 U 2.598e+03 0.00e+00 - 0 115 139 0 # HA/HG2 K5 419 3.955 7.897 0 U 1.716e+03 0.00e+00 - 0 115 116 0 # HA K5/H R6 420 3.955 2.922 0 U 8.375e+02 0.00e+00 - 0 115 213 0 # HA/HE K5 421 3.955 1.798 0 U 3.371e+03 0.00e+00 - 0 115 136 0 # HA/HB3 K5 422 3.955 0.982 0 U 1.761e+03 0.00e+00 - 0 115 128 0 # HA K5/HG1 V4 423 3.955 3.955 0 U 1.286e+05 0.00e+00 - 0 115 115 0 # HA/HA K5 424 3.955 8.291 0 U 1.582e+03 0.00e+00 - 0 115 108 0 # HA K5/H K8 425 3.955 1.504 0 U 2.623e+03 0.00e+00 - 0 115 138 0 # HA/HG3 K5 426 3.955 1.835 0 U 5.454e+03 0.00e+00 - 0 115 135 0 # HA/HB2 K5 427 3.955 1.688 0 U 2.469e+03 0.00e+00 - 0 115 140 0 # HA K5/HG3 K8 428 7.642 4.045 0 U 1.927e+03 0.00e+00 - 0 210 117 0 # HE/HA R6 429 7.642 1.441 0 U 2.870e+03 0.00e+00 - 0 210 144 0 # HE/HG3 R6 430 7.642 1.765 0 U 4.777e+03 0.00e+00 - 0 210 142 0 # HE/HB R6 431 7.642 7.897 0 U 8.070e+02 0.00e+00 - 0 210 116 0 # HE/H R6 432 7.642 1.507 0 U 3.238e+03 0.00e+00 - 0 210 143 0 # HE/HG2 R6 433 7.642 3.057 0 U 9.461e+03 0.00e+00 - 0 210 141 0 # HE/HD R6 434 7.642 7.642 0 U 1.591e+05 0.00e+00 - 0 210 210 0 # HE/HE R6 435 4.470 3.109 0 U -1.321e+01 0.00e+00 - 0 158 160 0 # HA/HB3 F2 436 4.470 8.055 0 U 1.650e+02 0.00e+00 - 0 158 114 0 # HA F2/H K5 437 4.470 7.311 0 U 4.598e+01 0.00e+00 - 0 158 216 0 # HA/HE F2 438 4.470 3.233 0 U 1.102e+02 0.00e+00 - 0 158 159 0 # HA/HB2 F2 439 4.470 7.261 0 U 2.038e+02 0.00e+00 - 0 158 215 0 # HA/HD F2 440 4.470 4.470 0 U 7.170e+03 0.00e+00 - 0 158 158 0 # HA/HA F2 441 4.470 8.601 0 U 2.858e+02 0.00e+00 - 0 158 106 0 # HA F2/H I3 442 1.758 4.108 0 U 6.803e+03 0.00e+00 - 0 145 119 0 # HB2/HA L10 443 1.758 0.860 0 U 2.054e+03 0.00e+00 - 0 145 148 0 # HB2/HD1 L10 444 1.758 0.885 0 U 1.168e+04 0.00e+00 - 0 145 189 0 # HB2/HD2 L10 445 1.758 1.596 0 U 3.703e+04 0.00e+00 - 0 145 146 0 # HB2/HB3 L10 446 1.758 1.694 0 U 3.896e+04 0.00e+00 - 0 145 147 0 # HB2/HG L10 447 1.758 4.240 0 U 3.218e+03 0.00e+00 - 0 145 113 0 # HB2 L10/HA F7 448 1.758 7.704 0 U 7.530e+03 0.00e+00 - 0 145 118 0 # HB2/H L10 449 1.758 1.758 0 U 1.357e+05 0.00e+00 - 0 145 145 0 # HB2/HB2 L10 450 1.758 7.508 0 U 2.653e+03 0.00e+00 - 0 145 124 0 # HB2 L10/H V11 451 0.751 2.022 0 U 3.396e+04 0.00e+00 - 0 149 150 0 # HG1/HB V11 452 0.751 0.764 0 U 8.863e+05 0.00e+00 - 0 149 191 0 # HG1/HG2 V11 453 0.751 3.847 0 U 6.551e+03 0.00e+00 - 0 149 109 0 # HG1 V11/HA K8 454 0.751 3.987 0 U 1.069e+04 0.00e+00 - 0 149 125 0 # HG1/HA V11 455 0.751 0.751 0 U 2.595e+05 0.00e+00 - 0 149 149 0 # HG1/HG1 V11 456 0.751 7.120 0 U 3.689e+03 0.00e+00 - 0 149 217 0 # HG1 V11/HD F7 457 0.751 7.508 0 U 9.982e+03 0.00e+00 - 0 149 124 0 # HG1/H V11 458 8.291 1.398 0 U 3.267e+03 0.00e+00 - 0 108 134 0 # H/HG2 K8 459 8.291 1.741 0 U 3.283e+03 0.00e+00 - 0 108 207 0 # H/HD K8 460 8.291 3.103 0 U 5.757e+03 0.00e+00 - 0 108 123 0 # H K8/HB3 F7 461 8.291 1.877 0 U 9.129e+03 0.00e+00 - 0 108 133 0 # H/HB3 K8 462 8.291 2.902 0 U 5.111e+02 0.00e+00 - 0 108 211 0 # H/HE K8 463 8.291 3.847 0 U 1.107e+04 0.00e+00 - 0 108 109 0 # H/HA K8 464 8.291 4.240 0 U 5.718e+03 0.00e+00 - 0 108 113 0 # H K8/HA F7 465 8.291 7.546 0 U 8.537e+03 0.00e+00 - 0 108 120 0 # H K8/H I9 466 8.291 1.931 0 U 1.430e+04 0.00e+00 - 0 108 132 0 # H/HB2 K8 467 8.291 3.955 0 U 3.612e+03 0.00e+00 - 0 108 115 0 # H K8/HA K5 468 8.291 8.291 0 U 1.406e+05 0.00e+00 - 0 108 108 0 # H/H K8 469 8.291 1.688 0 U 8.510e+03 0.00e+00 - 0 108 140 0 # H/HG3 K8 470 8.291 3.236 0 U 8.824e+03 0.00e+00 - 0 108 122 0 # H K8/HB2 F7 471 0.874 1.507 0 U 1.954e+04 0.00e+00 - 0 193 178 0 # HD1/HG13 I3 472 0.874 0.820 0 U -1.338e+04 0.00e+00 - 0 193 130 0 # HD1/HG2 I3 473 0.874 1.073 0 U 3.543e+04 0.00e+00 - 0 193 131 0 # HD1/HG12 I3 474 0.874 8.166 0 U 2.721e+03 0.00e+00 - 0 193 110 0 # HD1 I3/H V4 475 0.874 3.708 0 U 6.607e+03 0.00e+00 - 0 193 107 0 # HD1/HA I3 476 0.874 1.984 0 U 5.893e+03 0.00e+00 - 0 193 129 0 # HD1/HB I3 477 0.874 0.874 0 U 1.331e+06 0.00e+00 - 0 193 193 0 # HD1/HD1 I3 478 0.874 8.601 0 U 2.821e+03 0.00e+00 - 0 193 106 0 # HD1/H I3 479 1.504 8.055 0 U 1.579e+03 0.00e+00 - 0 138 114 0 # HG3/H K5 480 1.504 1.633 0 U 2.649e+04 0.00e+00 - 0 138 137 0 # HG3/HD K5 481 1.504 1.356 0 U 1.740e+04 0.00e+00 - 0 138 139 0 # HG3/HG2 K5 482 1.504 2.922 0 U 1.792e+03 0.00e+00 - 0 138 213 0 # HG3/HE K5 483 1.504 1.798 0 U 2.679e+03 0.00e+00 - 0 138 136 0 # HG3/HB3 K5 484 1.504 3.955 0 U 1.846e+03 0.00e+00 - 0 138 115 0 # HG3/HA K5 485 1.504 1.504 0 U 9.430e+04 0.00e+00 - 0 138 138 0 # HG3/HG3 K5 486 1.504 1.835 0 U 2.745e+03 0.00e+00 - 0 138 135 0 # HG3/HB2 K5 487 7.120 0.885 0 U 6.825e+03 0.00e+00 - 0 217 189 0 # HD F7/HD2 L10 488 7.120 3.103 0 U 1.236e+04 0.00e+00 - 0 217 123 0 # HD/HB3 F7 489 7.120 7.077 0 U -1.751e+05 0.00e+00 - 0 217 218 0 # HD/HE F7 490 7.120 4.240 0 U 1.443e+04 0.00e+00 - 0 217 113 0 # HD/HA F7 491 7.120 0.751 0 U 1.152e+04 0.00e+00 - 0 217 149 0 # HD F7/HG1 V11 492 7.120 7.120 0 U 1.602e+06 0.00e+00 - 0 217 217 0 # HD/HD F7 493 7.120 8.323 0 U 6.045e+03 0.00e+00 - 0 217 112 0 # HD/H F7 494 7.120 3.236 0 U 1.212e+04 0.00e+00 - 0 217 122 0 # HD/HB2 F7 495 8.323 4.045 0 U 3.579e+03 0.00e+00 - 0 112 117 0 # H F7/HA R6 496 8.323 3.643 0 U 2.974e+03 0.00e+00 - 0 112 111 0 # H F7/HA V4 497 8.323 3.103 0 U 1.369e+04 0.00e+00 - 0 112 123 0 # H/HB3 F7 498 8.323 7.897 0 U 8.237e+03 0.00e+00 - 0 112 116 0 # H F7/H R6 499 8.323 7.077 0 U -1.288e+02 0.00e+00 - 0 112 218 0 # H/HE F7 500 8.323 4.240 0 U 7.671e+03 0.00e+00 - 0 112 113 0 # H/HA F7 501 8.323 7.120 0 U 2.048e+03 0.00e+00 - 0 112 217 0 # H/HD F7 502 8.323 8.323 0 U 1.050e+05 0.00e+00 - 0 112 112 0 # H/H F7 503 8.323 3.236 0 U 9.821e+03 0.00e+00 - 0 112 122 0 # H/HB2 F7 504 1.835 8.055 0 U 6.079e+03 0.00e+00 - 0 135 114 0 # HB2/H K5 505 1.835 1.633 0 U 6.755e+03 0.00e+00 - 0 135 137 0 # HB2/HD K5 506 1.835 1.356 0 U 5.057e+03 0.00e+00 - 0 135 139 0 # HB2/HG2 K5 507 1.835 2.922 0 U 8.423e+02 0.00e+00 - 0 135 213 0 # HB2/HE K5 508 1.835 1.798 0 U 3.591e+04 0.00e+00 - 0 135 136 0 # HB2/HB3 K5 509 1.835 3.955 0 U 5.157e+03 0.00e+00 - 0 135 115 0 # HB2/HA K5 510 1.835 1.504 0 U 4.493e+03 0.00e+00 - 0 135 138 0 # HB2/HG3 K5 511 1.835 1.835 0 U 9.546e+04 0.00e+00 - 0 135 135 0 # HB2/HB2 K5 512 7.508 4.108 0 U 3.077e+03 0.00e+00 - 0 124 119 0 # H V11/HA L10 513 7.508 0.885 0 U 2.288e+03 0.00e+00 - 0 124 189 0 # H V11/HD2 L10 514 7.508 1.596 0 U 3.469e+03 0.00e+00 - 0 124 146 0 # H V11/HB3 L10 515 7.508 2.022 0 U 4.185e+03 0.00e+00 - 0 124 150 0 # H/HB V11 516 7.508 0.764 0 U 1.045e+04 0.00e+00 - 0 124 191 0 # H/HG2 V11 517 7.508 3.987 0 U 5.383e+03 0.00e+00 - 0 124 125 0 # H/HA V11 518 7.508 7.704 0 U 6.521e+03 0.00e+00 - 0 124 118 0 # H V11/H L10 519 7.508 1.758 0 U 3.199e+03 0.00e+00 - 0 124 145 0 # H V11/HB2 L10 520 7.508 0.751 0 U 2.206e+03 0.00e+00 - 0 124 149 0 # H/HG1 V11 521 7.508 7.508 0 U 1.130e+05 0.00e+00 - 0 124 124 0 # H/H V11 522 8.601 1.507 0 U 8.267e+03 0.00e+00 - 0 106 178 0 # H/HG13 I3 523 8.601 0.820 0 U 3.691e+03 0.00e+00 - 0 106 130 0 # H/HG2 I3 524 8.601 1.073 0 U 5.081e+03 0.00e+00 - 0 106 131 0 # H/HG12 I3 525 8.601 3.109 0 U 3.232e+03 0.00e+00 - 0 106 160 0 # H I3/HB3 F2 526 8.601 8.166 0 U 7.138e+03 0.00e+00 - 0 106 110 0 # H I3/H V4 527 8.601 3.708 0 U 6.506e+03 0.00e+00 - 0 106 107 0 # H/HA I3 528 8.601 1.984 0 U 1.550e+04 0.00e+00 - 0 106 129 0 # H/HB I3 529 8.601 3.233 0 U 1.759e+03 0.00e+00 - 0 106 159 0 # H I3/HB2 F2 530 8.601 4.470 0 U 6.098e+03 0.00e+00 - 0 106 158 0 # H I3/HA F2 531 8.601 0.874 0 U 2.714e+03 0.00e+00 - 0 106 193 0 # H/HD1 I3 532 8.601 8.601 0 U 9.951e+04 0.00e+00 - 0 106 106 0 # H/H I3 533 1.688 1.398 0 U 2.400e+04 0.00e+00 - 0 140 134 0 # HG3/HG2 K8 534 1.688 1.741 0 U 3.650e+04 0.00e+00 - 0 140 207 0 # HG3/HD K8 535 1.688 1.877 0 U 1.089e+04 0.00e+00 - 0 140 133 0 # HG3/HB3 K8 536 1.688 2.902 0 U 6.896e+03 0.00e+00 - 0 140 211 0 # HG3/HE K8 537 1.688 3.847 0 U 4.877e+03 0.00e+00 - 0 140 109 0 # HG3/HA K8 538 1.688 1.931 0 U 8.178e+03 0.00e+00 - 0 140 132 0 # HG3/HB2 K8 539 1.688 3.955 0 U 2.788e+03 0.00e+00 - 0 140 115 0 # HG3 K8/HA K5 540 1.688 8.291 0 U 4.962e+03 0.00e+00 - 0 140 108 0 # HG3/H K8 541 1.688 1.688 0 U 3.471e+05 0.00e+00 - 0 140 140 0 # HG3/HG3 K8 542 3.236 3.643 0 U 2.818e+03 0.00e+00 - 0 122 111 0 # HB2 F7/HA V4 543 3.236 3.103 0 U -6.436e+04 0.00e+00 - 0 122 123 0 # HB2/HB3 F7 544 3.236 7.077 0 U -1.746e+02 0.00e+00 - 0 122 218 0 # HB2/HE F7 545 3.236 4.240 0 U 3.273e+03 0.00e+00 - 0 122 113 0 # HB2/HA F7 546 3.236 8.291 0 U 1.883e+03 0.00e+00 - 0 122 108 0 # HB2 F7/H K8 547 3.236 7.120 0 U 2.436e+03 0.00e+00 - 0 122 217 0 # HB2/HD F7 548 3.236 8.323 0 U 5.573e+03 0.00e+00 - 0 122 112 0 # HB2/H F7 549 3.236 3.236 0 U 1.303e+05 0.00e+00 - 0 122 122 0 # HB2/HB2 F7 ; 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 . . 6313.131 Hz . . . 4.7 . . 34402 1 2 . . H 1 H . . 6302.010 Hz . . . 4.7 . . 34402 1 stop_ save_