data_34401 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34401 _Entry.Title ; Solution NMR structure of the peptide 3967 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' 34401 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. . . 34401 2 E. Grafskaia E. N. . . 34401 3 A. Arseniev A. S. . . 34401 4 V. Lazarev V. N. . . 34401 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34401 'Hirudo medicinalis' . 34401 'antimicrobial peptides' . 34401 'dooecylphosphocholine micelles' . 34401 genome . 34401 'medicinal leech' . 34401 'prediction algorithm' . 34401 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34401 spectral_peak_list 1 34401 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 34401 '1H chemical shifts' 120 34401 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 . 34401 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RRL . 34401 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34401 _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. . . 34401 1 2 K. Nadezhdin K. D. . . 34401 1 3 I. Talyzina I. A. . . 34401 1 4 N. Polina N. F. . . 34401 1 5 O. Podgorny O. V. . . 34401 1 6 E. Pavlova E. R. . . 34401 1 7 P. Bashkirov P. V. . . 34401 1 8 D. Kharlampieva D. D. . . 34401 1 9 P. Bobrovsky P. A. . . 34401 1 10 I. Latsis I. A. . . 34401 1 11 V. Manuvera V. A. . . 34401 1 12 V. Babenko V. V. . . 34401 1 13 V. Trukhan V. M. . . 34401 1 14 A. Arseniev A. S. . . 34401 1 15 D. Klinov D. V. . . 34401 1 16 V. Lazarev V. N. . . 34401 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34401 _Assembly.ID 1 _Assembly.Name 'peptide 3967' _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 . . . . . . 34401 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34401 _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 ; FRIMRILRVLKL ; _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 12 _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 1562.066 _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 . PHE . 34401 1 2 . ARG . 34401 1 3 . ILE . 34401 1 4 . MET . 34401 1 5 . ARG . 34401 1 6 . ILE . 34401 1 7 . LEU . 34401 1 8 . ARG . 34401 1 9 . VAL . 34401 1 10 . LEU . 34401 1 11 . LYS . 34401 1 12 . LEU . 34401 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 . PHE 1 1 34401 1 . ARG 2 2 34401 1 . ILE 3 3 34401 1 . MET 4 4 34401 1 . ARG 5 5 34401 1 . ILE 6 6 34401 1 . LEU 7 7 34401 1 . ARG 8 8 34401 1 . VAL 9 9 34401 1 . LEU 10 10 34401 1 . LYS 11 11 34401 1 . LEU 12 12 34401 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 34401 _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 . . . . . . . . . . . . . 34401 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 34401 _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' . . . . . . . . . . . . . . . . 34401 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34401 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1 mM peptide 3967, 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 3967' 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM 0.2 . . . 34401 1 2 dodecylphosphocholine 'natural abundance' . . . . . . 100 . . mM 5 . . . 34401 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 34401 _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 34401 1 pH 4 0.1 pH 34401 1 pressure 1 . atm 34401 1 temperature 303 . K 34401 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34401 _Software.ID 1 _Software.Type . _Software.Name PSVS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 34401 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34401 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34401 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 3.98.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34401 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34401 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34401 _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' . . 34401 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34401 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34401 _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' . . 34401 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34401 4 . 'peak picking' 34401 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34401 _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' . . 34401 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 34401 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 34401 _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 800 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 34401 _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 . 800 . . . 34401 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 34401 _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 . . . . . . . . . . . . . . . . 34401 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34401 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34401 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 34401 _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 . . . . . 34401 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 34401 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 34401 _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' . . . 34401 1 2 '2D 1H-1H TOCSY' . . . 34401 1 3 '2D 1H-13C HSQC' . . . 34401 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 PHE HA H 1 4.296 0.020 . 1 . . . . A 1 PHE HA . 34401 1 2 . 1 1 1 1 PHE HB2 H 1 3.220 0.020 . 1 . . . . A 1 PHE HB2 . 34401 1 3 . 1 1 1 1 PHE HB3 H 1 3.220 0.020 . 1 . . . . A 1 PHE HB3 . 34401 1 4 . 1 1 1 1 PHE HD1 H 1 7.260 0.020 . 1 . . . . A 1 PHE HD1 . 34401 1 5 . 1 1 1 1 PHE HD2 H 1 7.260 0.020 . 1 . . . . A 1 PHE HD2 . 34401 1 6 . 1 1 1 1 PHE HE1 H 1 7.168 0.020 . 1 . . . . A 1 PHE HE1 . 34401 1 7 . 1 1 1 1 PHE HE2 H 1 7.168 0.020 . 1 . . . . A 1 PHE HE2 . 34401 1 8 . 1 1 1 1 PHE CA C 13 56.893 0.3 . 1 . . . . A 1 PHE CA . 34401 1 9 . 1 1 1 1 PHE CB C 13 39.199 0.3 . 1 . . . . A 1 PHE CB . 34401 1 10 . 1 1 2 2 ARG H H 1 8.695 0.020 . 1 . . . . A 2 ARG H . 34401 1 11 . 1 1 2 2 ARG HA H 1 4.546 0.020 . 1 . . . . A 2 ARG HA . 34401 1 12 . 1 1 2 2 ARG HB2 H 1 1.748 0.020 . 2 . . . . A 2 ARG HB2 . 34401 1 13 . 1 1 2 2 ARG HB3 H 1 1.863 0.020 . 2 . . . . A 2 ARG HB3 . 34401 1 14 . 1 1 2 2 ARG HG2 H 1 1.689 0.020 . 2 . . . . A 2 ARG HG2 . 34401 1 15 . 1 1 2 2 ARG HG3 H 1 1.598 0.020 . 2 . . . . A 2 ARG HG3 . 34401 1 16 . 1 1 2 2 ARG HD2 H 1 3.206 0.020 . 1 . . . . A 2 ARG HD2 . 34401 1 17 . 1 1 2 2 ARG HD3 H 1 3.206 0.020 . 1 . . . . A 2 ARG HD3 . 34401 1 18 . 1 1 2 2 ARG HE H 1 7.381 0.020 . 1 . . . . A 2 ARG HE . 34401 1 19 . 1 1 2 2 ARG CA C 13 53.731 0.3 . 1 . . . . A 2 ARG CA . 34401 1 20 . 1 1 2 2 ARG CB C 13 30.315 0.3 . 1 . . . . A 2 ARG CB . 34401 1 21 . 1 1 2 2 ARG CG C 13 26.531 0.3 . 1 . . . . A 2 ARG CG . 34401 1 22 . 1 1 2 2 ARG CD C 13 42.916 0.3 . 1 . . . . A 2 ARG CD . 34401 1 23 . 1 1 3 3 ILE H H 1 8.570 0.020 . 1 . . . . A 3 ILE H . 34401 1 24 . 1 1 3 3 ILE HA H 1 3.903 0.020 . 1 . . . . A 3 ILE HA . 34401 1 25 . 1 1 3 3 ILE HB H 1 1.894 0.020 . 1 . . . . A 3 ILE HB . 34401 1 26 . 1 1 3 3 ILE HG12 H 1 1.571 0.020 . 2 . . . . A 3 ILE HG12 . 34401 1 27 . 1 1 3 3 ILE HG13 H 1 1.277 0.020 . 2 . . . . A 3 ILE HG13 . 34401 1 28 . 1 1 3 3 ILE HG21 H 1 0.930 0.020 . 1 . . . . A 3 ILE HG21 . 34401 1 29 . 1 1 3 3 ILE HG22 H 1 0.930 0.020 . 1 . . . . A 3 ILE HG22 . 34401 1 30 . 1 1 3 3 ILE HG23 H 1 0.930 0.020 . 1 . . . . A 3 ILE HG23 . 34401 1 31 . 1 1 3 3 ILE HD11 H 1 0.932 0.020 . 1 . . . . A 3 ILE HD11 . 34401 1 32 . 1 1 3 3 ILE HD12 H 1 0.932 0.020 . 1 . . . . A 3 ILE HD12 . 34401 1 33 . 1 1 3 3 ILE HD13 H 1 0.932 0.020 . 1 . . . . A 3 ILE HD13 . 34401 1 34 . 1 1 3 3 ILE CA C 13 62.746 0.3 . 1 . . . . A 3 ILE CA . 34401 1 35 . 1 1 3 3 ILE CB C 13 37.949 0.3 . 1 . . . . A 3 ILE CB . 34401 1 36 . 1 1 3 3 ILE CG1 C 13 28.510 0.3 . 1 . . . . A 3 ILE CG1 . 34401 1 37 . 1 1 3 3 ILE CG2 C 13 17.589 0.3 . 1 . . . . A 3 ILE CG2 . 34401 1 38 . 1 1 3 3 ILE CD1 C 13 13.326 0.3 . 1 . . . . A 3 ILE CD1 . 34401 1 39 . 1 1 4 4 MET H H 1 8.593 0.020 . 1 . . . . A 4 MET H . 34401 1 40 . 1 1 4 4 MET HA H 1 4.293 0.020 . 1 . . . . A 4 MET HA . 34401 1 41 . 1 1 4 4 MET HB2 H 1 2.072 0.020 . 2 . . . . A 4 MET HB2 . 34401 1 42 . 1 1 4 4 MET HB3 H 1 2.039 0.020 . 2 . . . . A 4 MET HB3 . 34401 1 43 . 1 1 4 4 MET HG2 H 1 2.617 0.020 . 2 . . . . A 4 MET HG2 . 34401 1 44 . 1 1 4 4 MET HG3 H 1 2.710 0.020 . 2 . . . . A 4 MET HG3 . 34401 1 45 . 1 1 4 4 MET HE1 H 1 2.035 0.020 . 1 . . . . A 4 MET HE1 . 34401 1 46 . 1 1 4 4 MET HE2 H 1 2.035 0.020 . 1 . . . . A 4 MET HE2 . 34401 1 47 . 1 1 4 4 MET HE3 H 1 2.035 0.020 . 1 . . . . A 4 MET HE3 . 34401 1 48 . 1 1 4 4 MET CA C 13 56.317 0.3 . 1 . . . . A 4 MET CA . 34401 1 49 . 1 1 4 4 MET CB C 13 30.448 0.3 . 1 . . . . A 4 MET CB . 34401 1 50 . 1 1 4 4 MET CG C 13 32.061 0.3 . 1 . . . . A 4 MET CG . 34401 1 51 . 1 1 4 4 MET CE C 13 16.256 0.3 . 1 . . . . A 4 MET CE . 34401 1 52 . 1 1 5 5 ARG H H 1 7.781 0.020 . 1 . . . . A 5 ARG H . 34401 1 53 . 1 1 5 5 ARG HA H 1 4.031 0.020 . 1 . . . . A 5 ARG HA . 34401 1 54 . 1 1 5 5 ARG HB2 H 1 1.878 0.020 . 1 . . . . A 5 ARG HB2 . 34401 1 55 . 1 1 5 5 ARG HB3 H 1 1.878 0.020 . 1 . . . . A 5 ARG HB3 . 34401 1 56 . 1 1 5 5 ARG HG2 H 1 1.670 0.020 . 2 . . . . A 5 ARG HG2 . 34401 1 57 . 1 1 5 5 ARG HG3 H 1 1.624 0.020 . 2 . . . . A 5 ARG HG3 . 34401 1 58 . 1 1 5 5 ARG HD2 H 1 3.109 0.020 . 2 . . . . A 5 ARG HD2 . 34401 1 59 . 1 1 5 5 ARG HD3 H 1 3.193 0.020 . 2 . . . . A 5 ARG HD3 . 34401 1 60 . 1 1 5 5 ARG HE H 1 7.475 0.020 . 1 . . . . A 5 ARG HE . 34401 1 61 . 1 1 5 5 ARG CA C 13 58.239 0.3 . 1 . . . . A 5 ARG CA . 34401 1 62 . 1 1 5 5 ARG CB C 13 29.592 0.3 . 1 . . . . A 5 ARG CB . 34401 1 63 . 1 1 5 5 ARG CG C 13 26.967 0.3 . 1 . . . . A 5 ARG CG . 34401 1 64 . 1 1 5 5 ARG CD C 13 42.933 0.3 . 1 . . . . A 5 ARG CD . 34401 1 65 . 1 1 6 6 ILE H H 1 7.525 0.020 . 1 . . . . A 6 ILE H . 34401 1 66 . 1 1 6 6 ILE HA H 1 3.873 0.020 . 1 . . . . A 6 ILE HA . 34401 1 67 . 1 1 6 6 ILE HB H 1 2.032 0.020 . 1 . . . . A 6 ILE HB . 34401 1 68 . 1 1 6 6 ILE HG12 H 1 1.619 0.020 . 2 . . . . A 6 ILE HG12 . 34401 1 69 . 1 1 6 6 ILE HG13 H 1 1.272 0.020 . 2 . . . . A 6 ILE HG13 . 34401 1 70 . 1 1 6 6 ILE HG21 H 1 0.910 0.020 . 1 . . . . A 6 ILE HG21 . 34401 1 71 . 1 1 6 6 ILE HG22 H 1 0.910 0.020 . 1 . . . . A 6 ILE HG22 . 34401 1 72 . 1 1 6 6 ILE HG23 H 1 0.910 0.020 . 1 . . . . A 6 ILE HG23 . 34401 1 73 . 1 1 6 6 ILE HD11 H 1 0.879 0.020 . 1 . . . . A 6 ILE HD11 . 34401 1 74 . 1 1 6 6 ILE HD12 H 1 0.879 0.020 . 1 . . . . A 6 ILE HD12 . 34401 1 75 . 1 1 6 6 ILE HD13 H 1 0.879 0.020 . 1 . . . . A 6 ILE HD13 . 34401 1 76 . 1 1 6 6 ILE CA C 13 62.848 0.3 . 1 . . . . A 6 ILE CA . 34401 1 77 . 1 1 6 6 ILE CB C 13 37.595 0.3 . 1 . . . . A 6 ILE CB . 34401 1 78 . 1 1 6 6 ILE CG1 C 13 28.374 0.3 . 1 . . . . A 6 ILE CG1 . 34401 1 79 . 1 1 6 6 ILE CG2 C 13 17.363 0.3 . 1 . . . . A 6 ILE CG2 . 34401 1 80 . 1 1 6 6 ILE CD1 C 13 12.935 0.3 . 1 . . . . A 6 ILE CD1 . 34401 1 81 . 1 1 7 7 LEU H H 1 7.716 0.020 . 1 . . . . A 7 LEU H . 34401 1 82 . 1 1 7 7 LEU HA H 1 3.973 0.020 . 1 . . . . A 7 LEU HA . 34401 1 83 . 1 1 7 7 LEU HB2 H 1 1.861 0.020 . 2 . . . . A 7 LEU HB2 . 34401 1 84 . 1 1 7 7 LEU HB3 H 1 1.541 0.020 . 2 . . . . A 7 LEU HB3 . 34401 1 85 . 1 1 7 7 LEU HG H 1 1.828 0.020 . 1 . . . . A 7 LEU HG . 34401 1 86 . 1 1 7 7 LEU HD11 H 1 0.928 0.020 . 2 . . . . A 7 LEU HD11 . 34401 1 87 . 1 1 7 7 LEU HD12 H 1 0.928 0.020 . 2 . . . . A 7 LEU HD12 . 34401 1 88 . 1 1 7 7 LEU HD13 H 1 0.928 0.020 . 2 . . . . A 7 LEU HD13 . 34401 1 89 . 1 1 7 7 LEU HD21 H 1 0.830 0.020 . 2 . . . . A 7 LEU HD21 . 34401 1 90 . 1 1 7 7 LEU HD22 H 1 0.830 0.020 . 2 . . . . A 7 LEU HD22 . 34401 1 91 . 1 1 7 7 LEU HD23 H 1 0.830 0.020 . 2 . . . . A 7 LEU HD23 . 34401 1 92 . 1 1 7 7 LEU CA C 13 57.276 0.3 . 1 . . . . A 7 LEU CA . 34401 1 93 . 1 1 7 7 LEU CB C 13 40.681 0.3 . 1 . . . . A 7 LEU CB . 34401 1 94 . 1 1 7 7 LEU CG C 13 26.733 0.3 . 1 . . . . A 7 LEU CG . 34401 1 95 . 1 1 7 7 LEU CD1 C 13 25.380 0.3 . 1 . . . . A 7 LEU CD1 . 34401 1 96 . 1 1 7 7 LEU CD2 C 13 22.704 0.3 . 1 . . . . A 7 LEU CD2 . 34401 1 97 . 1 1 8 8 ARG H H 1 7.723 0.020 . 1 . . . . A 8 ARG H . 34401 1 98 . 1 1 8 8 ARG HA H 1 4.131 0.020 . 1 . . . . A 8 ARG HA . 34401 1 99 . 1 1 8 8 ARG HB2 H 1 1.907 0.020 . 1 . . . . A 8 ARG HB2 . 34401 1 100 . 1 1 8 8 ARG HB3 H 1 1.907 0.020 . 1 . . . . A 8 ARG HB3 . 34401 1 101 . 1 1 8 8 ARG HG2 H 1 1.744 0.020 . 2 . . . . A 8 ARG HG2 . 34401 1 102 . 1 1 8 8 ARG HG3 H 1 1.688 0.020 . 2 . . . . A 8 ARG HG3 . 34401 1 103 . 1 1 8 8 ARG HD2 H 1 3.164 0.020 . 1 . . . . A 8 ARG HD2 . 34401 1 104 . 1 1 8 8 ARG HD3 H 1 3.164 0.020 . 1 . . . . A 8 ARG HD3 . 34401 1 105 . 1 1 8 8 ARG HE H 1 7.394 0.020 . 1 . . . . A 8 ARG HE . 34401 1 106 . 1 1 8 8 ARG CA C 13 57.913 0.3 . 1 . . . . A 8 ARG CA . 34401 1 107 . 1 1 8 8 ARG CB C 13 29.731 0.3 . 1 . . . . A 8 ARG CB . 34401 1 108 . 1 1 8 8 ARG CG C 13 27.277 0.3 . 1 . . . . A 8 ARG CG . 34401 1 109 . 1 1 8 8 ARG CD C 13 42.920 0.3 . 1 . . . . A 8 ARG CD . 34401 1 110 . 1 1 9 9 VAL H H 1 7.535 0.020 . 1 . . . . A 9 VAL H . 34401 1 111 . 1 1 9 9 VAL HA H 1 4.034 0.020 . 1 . . . . A 9 VAL HA . 34401 1 112 . 1 1 9 9 VAL HB H 1 2.295 0.020 . 1 . . . . A 9 VAL HB . 34401 1 113 . 1 1 9 9 VAL HG11 H 1 0.981 0.020 . 2 . . . . A 9 VAL HG11 . 34401 1 114 . 1 1 9 9 VAL HG12 H 1 0.981 0.020 . 2 . . . . A 9 VAL HG12 . 34401 1 115 . 1 1 9 9 VAL HG13 H 1 0.981 0.020 . 2 . . . . A 9 VAL HG13 . 34401 1 116 . 1 1 9 9 VAL HG21 H 1 1.063 0.020 . 2 . . . . A 9 VAL HG21 . 34401 1 117 . 1 1 9 9 VAL HG22 H 1 1.063 0.020 . 2 . . . . A 9 VAL HG22 . 34401 1 118 . 1 1 9 9 VAL HG23 H 1 1.063 0.020 . 2 . . . . A 9 VAL HG23 . 34401 1 119 . 1 1 9 9 VAL CA C 13 63.377 0.3 . 1 . . . . A 9 VAL CA . 34401 1 120 . 1 1 9 9 VAL CB C 13 31.492 0.3 . 1 . . . . A 9 VAL CB . 34401 1 121 . 1 1 9 9 VAL CG1 C 13 21.038 0.3 . 1 . . . . A 9 VAL CG1 . 34401 1 122 . 1 1 9 9 VAL CG2 C 13 20.974 0.3 . 1 . . . . A 9 VAL CG2 . 34401 1 123 . 1 1 10 10 LEU H H 1 7.376 0.020 . 1 . . . . A 10 LEU H . 34401 1 124 . 1 1 10 10 LEU HA H 1 4.202 0.020 . 1 . . . . A 10 LEU HA . 34401 1 125 . 1 1 10 10 LEU HB2 H 1 1.750 0.020 . 2 . . . . A 10 LEU HB2 . 34401 1 126 . 1 1 10 10 LEU HB3 H 1 1.550 0.020 . 2 . . . . A 10 LEU HB3 . 34401 1 127 . 1 1 10 10 LEU HG H 1 1.819 0.020 . 1 . . . . A 10 LEU HG . 34401 1 128 . 1 1 10 10 LEU HD11 H 1 0.858 0.020 . 2 . . . . A 10 LEU HD11 . 34401 1 129 . 1 1 10 10 LEU HD12 H 1 0.858 0.020 . 2 . . . . A 10 LEU HD12 . 34401 1 130 . 1 1 10 10 LEU HD13 H 1 0.858 0.020 . 2 . . . . A 10 LEU HD13 . 34401 1 131 . 1 1 10 10 LEU HD21 H 1 0.823 0.020 . 2 . . . . A 10 LEU HD21 . 34401 1 132 . 1 1 10 10 LEU HD22 H 1 0.823 0.020 . 2 . . . . A 10 LEU HD22 . 34401 1 133 . 1 1 10 10 LEU HD23 H 1 0.823 0.020 . 2 . . . . A 10 LEU HD23 . 34401 1 134 . 1 1 10 10 LEU CA C 13 54.741 0.3 . 1 . . . . A 10 LEU CA . 34401 1 135 . 1 1 10 10 LEU CB C 13 41.897 0.3 . 1 . . . . A 10 LEU CB . 34401 1 136 . 1 1 10 10 LEU CG C 13 26.308 0.3 . 1 . . . . A 10 LEU CG . 34401 1 137 . 1 1 10 10 LEU CD1 C 13 25.535 0.3 . 1 . . . . A 10 LEU CD1 . 34401 1 138 . 1 1 10 10 LEU CD2 C 13 22.590 0.3 . 1 . . . . A 10 LEU CD2 . 34401 1 139 . 1 1 11 11 LYS H H 1 7.690 0.020 . 1 . . . . A 11 LYS H . 34401 1 140 . 1 1 11 11 LYS HA H 1 4.149 0.020 . 1 . . . . A 11 LYS HA . 34401 1 141 . 1 1 11 11 LYS HB2 H 1 1.867 0.020 . 1 . . . . A 11 LYS HB2 . 34401 1 142 . 1 1 11 11 LYS HB3 H 1 1.867 0.020 . 1 . . . . A 11 LYS HB3 . 34401 1 143 . 1 1 11 11 LYS HG2 H 1 1.675 0.020 . 1 . . . . A 11 LYS HG2 . 34401 1 144 . 1 1 11 11 LYS HG3 H 1 1.675 0.020 . 1 . . . . A 11 LYS HG3 . 34401 1 145 . 1 1 11 11 LYS HD2 H 1 1.365 0.020 . 2 . . . . A 11 LYS HD2 . 34401 1 146 . 1 1 11 11 LYS HD3 H 1 1.409 0.020 . 2 . . . . A 11 LYS HD3 . 34401 1 147 . 1 1 11 11 LYS HE2 H 1 2.976 0.020 . 1 . . . . A 11 LYS HE2 . 34401 1 148 . 1 1 11 11 LYS HE3 H 1 2.976 0.020 . 1 . . . . A 11 LYS HE3 . 34401 1 149 . 1 1 11 11 LYS HZ1 H 1 7.584 0.020 . 1 . . . . A 11 LYS HZ1 . 34401 1 150 . 1 1 11 11 LYS HZ2 H 1 7.584 0.020 . 1 . . . . A 11 LYS HZ2 . 34401 1 151 . 1 1 11 11 LYS HZ3 H 1 7.584 0.020 . 1 . . . . A 11 LYS HZ3 . 34401 1 152 . 1 1 11 11 LYS CA C 13 55.758 0.3 . 1 . . . . A 11 LYS CA . 34401 1 153 . 1 1 11 11 LYS CB C 13 30.975 0.3 . 1 . . . . A 11 LYS CB . 34401 1 154 . 1 1 11 11 LYS CG C 13 28.701 0.3 . 1 . . . . A 11 LYS CG . 34401 1 155 . 1 1 11 11 LYS CD C 13 24.307 0.3 . 1 . . . . A 11 LYS CD . 34401 1 156 . 1 1 11 11 LYS CE C 13 41.795 0.3 . 1 . . . . A 11 LYS CE . 34401 1 157 . 1 1 12 12 LEU H H 1 7.892 0.020 . 1 . . . . A 12 LEU H . 34401 1 158 . 1 1 12 12 LEU HA H 1 4.288 0.020 . 1 . . . . A 12 LEU HA . 34401 1 159 . 1 1 12 12 LEU HB2 H 1 1.634 0.020 . 2 . . . . A 12 LEU HB2 . 34401 1 160 . 1 1 12 12 LEU HB3 H 1 1.556 0.020 . 2 . . . . A 12 LEU HB3 . 34401 1 161 . 1 1 12 12 LEU HG H 1 1.671 0.020 . 1 . . . . A 12 LEU HG . 34401 1 162 . 1 1 12 12 LEU HD11 H 1 0.896 0.020 . 2 . . . . A 12 LEU HD11 . 34401 1 163 . 1 1 12 12 LEU HD12 H 1 0.896 0.020 . 2 . . . . A 12 LEU HD12 . 34401 1 164 . 1 1 12 12 LEU HD13 H 1 0.896 0.020 . 2 . . . . A 12 LEU HD13 . 34401 1 165 . 1 1 12 12 LEU HD21 H 1 0.854 0.020 . 2 . . . . A 12 LEU HD21 . 34401 1 166 . 1 1 12 12 LEU HD22 H 1 0.854 0.020 . 2 . . . . A 12 LEU HD22 . 34401 1 167 . 1 1 12 12 LEU HD23 H 1 0.854 0.020 . 2 . . . . A 12 LEU HD23 . 34401 1 168 . 1 1 12 12 LEU CA C 13 54.018 0.3 . 1 . . . . A 12 LEU CA . 34401 1 169 . 1 1 12 12 LEU CB C 13 42.470 0.3 . 1 . . . . A 12 LEU CB . 34401 1 170 . 1 1 12 12 LEU CG C 13 26.545 0.3 . 1 . . . . A 12 LEU CG . 34401 1 171 . 1 1 12 12 LEU CD1 C 13 25.472 0.3 . 1 . . . . A 12 LEU CD1 . 34401 1 172 . 1 1 12 12 LEU CD2 C 13 23.078 0.3 . 1 . . . . A 12 LEU CD2 . 34401 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 34401 _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 1.277 8.593 0 U 6.582e+02 0.00e+00 - 0 60 1 0 # HG13 I3/H M4 2 8.593 1.277 0 U 1.237e+03 0.00e+00 - 0 1 60 0 # H M4/HG13 I3 3 1.571 8.593 0 U 1.091e+03 0.00e+00 - 0 59 1 0 # HG12 I3/H M4 4 8.593 1.571 0 U 1.757e+03 0.00e+00 - 0 1 59 0 # H M4/HG12 I3 5 3.903 3.903 0 U 8.032e+04 0.00e+00 - 0 8 8 0 # HA/HA I3 6 3.903 1.571 0 U 1.853e+03 0.00e+00 - 0 8 59 0 # HA/HG12 I3 7 3.903 7.260 0 U 1.097e+03 0.00e+00 - 0 8 135 0 # HA I3/HD F1 8 3.903 7.525 0 U 1.165e+03 0.00e+00 - 0 8 15 0 # HA I3/H I6 9 3.903 0.932 0 U 2.888e+04 0.00e+00 - 0 8 70 0 # HA/HD1 I3 10 3.903 0.930 0 U -2.037e+04 0.00e+00 - 0 8 58 0 # HA/HG2 I3 11 3.903 8.570 0 U 3.074e+03 0.00e+00 - 0 8 7 0 # HA/H I3 12 3.903 1.277 0 U 2.558e+03 0.00e+00 - 0 8 60 0 # HA/HG13 I3 13 3.903 0.879 0 U 1.930e+03 0.00e+00 - 0 8 69 0 # HA I3/HD1 I6 14 3.903 1.894 0 U 4.686e+03 0.00e+00 - 0 8 57 0 # HA/HB I3 15 3.903 7.781 0 U 7.943e+02 0.00e+00 - 0 8 11 0 # HA I3/H R5 16 3.903 8.593 0 U 2.302e+03 0.00e+00 - 0 8 1 0 # HA I3/H M4 17 1.556 1.556 0 U 3.255e+05 0.00e+00 - 0 125 125 0 # HB3/HB3 L12 18 1.556 4.288 0 U 1.084e+04 0.00e+00 - 0 125 22 0 # HB3/HA L12 19 1.556 7.892 0 U 6.935e+03 0.00e+00 - 0 125 21 0 # HB3/H L12 20 1.556 1.634 0 U 5.862e+04 0.00e+00 - 0 125 42 0 # HB3/HB2 L12 21 1.556 0.854 0 U 4.321e+03 0.00e+00 - 0 125 44 0 # HB3/HD2 L12 22 1.556 1.671 0 U 3.462e+04 0.00e+00 - 0 125 94 0 # HB3/HG L12 23 1.556 0.896 0 U 1.690e+04 0.00e+00 - 0 125 43 0 # HB3/HD1 L12 24 1.907 1.907 0 U 1.758e+05 0.00e+00 - 0 33 33 0 # HB/HB R8 25 1.907 4.131 0 U 1.965e+04 0.00e+00 - 0 33 14 0 # HB/HA R8 26 1.907 1.744 0 U 2.619e+04 0.00e+00 - 0 33 35 0 # HB/HG2 R8 27 1.907 7.723 0 U 1.847e+04 0.00e+00 - 0 33 13 0 # HB/H R8 28 1.907 7.535 0 U 6.810e+03 0.00e+00 - 0 33 19 0 # HB R8/H V9 29 1.907 1.688 0 U 2.357e+04 0.00e+00 - 0 33 36 0 # HB/HG3 R8 30 1.907 7.394 0 U 1.948e+03 0.00e+00 - 0 33 134 0 # HB/HE R8 31 1.907 3.164 0 U 1.095e+04 0.00e+00 - 0 33 32 0 # HB/HD R8 32 3.206 3.206 0 U 1.892e+05 0.00e+00 - 0 24 24 0 # HD/HD R2 33 3.206 1.598 0 U 6.654e+03 0.00e+00 - 0 24 26 0 # HD/HG3 R2 34 3.206 7.381 0 U 1.447e+03 0.00e+00 - 0 24 128 0 # HD/HE R2 35 3.206 1.748 0 U 3.691e+03 0.00e+00 - 0 24 23 0 # HD/HB2 R2 36 3.206 8.695 0 U 5.562e+02 0.00e+00 - 0 24 3 0 # HD/H R2 37 3.206 1.689 0 U 6.288e+03 0.00e+00 - 0 24 25 0 # HD/HG2 R2 38 3.206 1.863 0 U 3.561e+03 0.00e+00 - 0 24 88 0 # HD/HB3 R2 39 3.206 4.546 0 U 2.347e+03 0.00e+00 - 0 24 4 0 # HD/HA R2 40 3.873 3.873 0 U 7.044e+04 0.00e+00 - 0 16 16 0 # HA/HA I6 41 3.873 1.063 0 U 3.296e+03 0.00e+00 - 0 16 74 0 # HA I6/HG2 V9 42 3.873 0.910 0 U 6.607e+03 0.00e+00 - 0 16 54 0 # HA/HG2 I6 43 3.873 7.525 0 U 3.606e+03 0.00e+00 - 0 16 15 0 # HA/H I6 44 3.873 7.716 0 U 1.648e+03 0.00e+00 - 0 16 5 0 # HA I6/H L7 45 3.873 1.272 0 U 2.744e+03 0.00e+00 - 0 16 56 0 # HA/HG13 I6 46 3.873 2.032 0 U 3.515e+03 0.00e+00 - 0 16 41 0 # HA/HB I6 47 3.873 1.619 0 U 2.182e+03 0.00e+00 - 0 16 55 0 # HA/HG12 I6 48 3.873 2.295 0 U 1.340e+03 0.00e+00 - 0 16 52 0 # HA I6/HB V9 49 3.873 0.879 0 U 1.312e+03 0.00e+00 - 0 16 69 0 # HA/HD1 I6 50 4.288 1.556 0 U 4.495e+02 0.00e+00 - 0 22 125 0 # HA/HB3 L12 51 4.288 4.288 0 U 3.966e+04 0.00e+00 - 0 22 22 0 # HA/HA L12 52 4.288 7.892 0 U 2.274e+02 0.00e+00 - 0 22 21 0 # HA/H L12 53 4.288 1.634 0 U 3.151e+02 0.00e+00 - 0 22 42 0 # HA/HB2 L12 54 4.288 0.854 0 U 5.971e+02 0.00e+00 - 0 22 44 0 # HA/HD2 L12 55 4.288 1.671 0 U 1.653e+02 0.00e+00 - 0 22 94 0 # HA/HG L12 56 4.288 0.896 0 U -8.731e+01 0.00e+00 - 0 22 43 0 # HA/HD1 L12 57 7.689 7.689 0 U 1.499e+05 0.00e+00 - 0 17 17 0 # H/H K11 58 7.689 1.669 0 U 2.397e+03 0.00e+00 - 0 17 49 0 # H/HG K11 59 7.689 7.374 0 U 9.333e+03 0.00e+00 - 0 17 9 0 # H K11/H L10 60 7.689 4.034 0 U 2.268e+03 0.00e+00 - 0 17 20 0 # H K11/HA V9 61 7.689 7.892 0 U 8.550e+03 0.00e+00 - 0 17 21 0 # H K11/H L12 62 7.689 2.976 0 U 4.627e+02 0.00e+00 - 0 17 51 0 # H/HE K11 63 7.689 1.550 0 U 4.164e+03 0.00e+00 - 0 17 61 0 # H K11/HB3 L10 64 7.689 1.867 0 U 1.315e+04 0.00e+00 - 0 17 48 0 # H/HB K11 65 7.689 1.409 0 U 3.998e+03 0.00e+00 - 0 17 132 0 # H/HD3 K11 66 7.689 4.202 0 U 1.581e+04 0.00e+00 - 0 17 10 0 # H K11/HA L10 67 7.689 4.149 0 U 2.537e+04 0.00e+00 - 0 17 18 0 # H/HA K11 68 7.689 1.365 0 U 3.604e+03 0.00e+00 - 0 17 50 0 # H/HD2 K11 69 7.689 7.584 0 U 1.371e+03 0.00e+00 - 0 17 133 0 # H/HZ K11 70 7.689 1.819 0 U 2.439e+03 0.00e+00 - 0 17 96 0 # H K11/HG L10 71 4.031 4.031 0 U 1.240e+05 0.00e+00 - 0 12 12 0 # HA/HA R5 72 4.031 1.624 0 U 1.147e+03 0.00e+00 - 0 12 31 0 # HA/HG3 R5 73 4.031 1.748 0 U 5.978e+02 0.00e+00 - 0 12 23 0 # HA R5/HB2 R2 74 4.031 7.525 0 U -1.094e+01 0.00e+00 - 0 12 15 0 # HA R5/H I6 75 4.031 7.475 0 U 1.357e+02 0.00e+00 - 0 12 129 0 # HA/HE R5 76 4.031 1.878 0 U 3.363e+03 0.00e+00 - 0 12 28 0 # HA/HB R5 77 4.031 1.670 0 U 1.255e+03 0.00e+00 - 0 12 30 0 # HA/HG2 R5 78 4.031 7.723 0 U 1.011e+03 0.00e+00 - 0 12 13 0 # HA R5/H R8 79 4.031 7.781 0 U 1.803e+03 0.00e+00 - 0 12 11 0 # HA/H R5 80 4.031 3.109 0 U 2.534e+02 0.00e+00 - 0 12 27 0 # HA/HD2 R5 81 4.031 3.193 0 U 6.298e+02 0.00e+00 - 0 12 130 0 # HA/HD3 R5 82 1.063 3.873 0 U 9.441e+03 0.00e+00 - 0 74 16 0 # HG2 V9/HA I6 83 1.063 1.063 0 U 1.277e+06 0.00e+00 - 0 74 74 0 # HG2/HG2 V9 84 1.063 7.374 0 U 4.210e+03 0.00e+00 - 0 74 9 0 # HG2 V9/H L10 85 1.063 4.034 0 U 1.760e+04 0.00e+00 - 0 74 20 0 # HG2/HA V9 86 1.063 0.986 0 U 4.849e+04 0.00e+00 - 0 74 53 0 # HG2/HG1 V9 87 1.063 7.535 0 U 1.608e+04 0.00e+00 - 0 74 19 0 # HG2/H V9 88 1.063 2.295 0 U 1.658e+04 0.00e+00 - 0 74 52 0 # HG2/HB V9 89 2.035 2.035 0 U 7.479e+07 0.00e+00 - 0 110 110 0 # HE/HE M4 90 2.035 2.710 0 U 2.282e+04 0.00e+00 - 0 110 40 0 # HE/HG3 M4 91 2.035 2.039 0 U -3.552e+07 0.00e+00 - 0 110 38 0 # HE/HB3 M4 92 2.035 2.617 0 U 1.061e+04 0.00e+00 - 0 110 39 0 # HE/HG2 M4 93 2.035 2.072 0 U 5.905e+05 0.00e+00 - 0 110 37 0 # HE/HB2 M4 94 2.035 4.293 0 U 1.784e+04 0.00e+00 - 0 110 2 0 # HE/HA M4 95 2.035 8.593 0 U 7.683e+03 0.00e+00 - 0 110 1 0 # HE/H M4 96 2.710 2.035 0 U 5.310e+03 0.00e+00 - 0 40 110 0 # HG3/HE M4 97 2.710 2.710 0 U 1.108e+05 0.00e+00 - 0 40 40 0 # HG3/HG3 M4 98 2.710 2.039 0 U 4.362e+03 0.00e+00 - 0 40 38 0 # HG3/HB3 M4 99 2.710 2.617 0 U 6.339e+04 0.00e+00 - 0 40 39 0 # HG3/HG2 M4 100 2.710 0.932 0 U 2.694e+03 0.00e+00 - 0 40 70 0 # HG3 M4/HD1 I3 101 2.710 2.072 0 U 6.295e+03 0.00e+00 - 0 40 37 0 # HG3/HB2 M4 102 2.710 4.293 0 U 3.247e+03 0.00e+00 - 0 40 2 0 # HG3/HA M4 103 2.710 7.781 0 U 5.793e+02 0.00e+00 - 0 40 11 0 # HG3 M4/H R5 104 2.710 8.593 0 U 3.329e+03 0.00e+00 - 0 40 1 0 # HG3/H M4 105 0.910 3.873 0 U 1.982e+04 0.00e+00 - 0 54 16 0 # HG2/HA I6 106 0.910 0.910 0 U -2.370e+06 0.00e+00 - 0 54 54 0 # HG2/HG2 I6 107 0.910 7.374 0 U 1.164e+03 0.00e+00 - 0 54 9 0 # HG2 I6/H L10 108 0.910 7.525 0 U 6.983e+03 0.00e+00 - 0 54 15 0 # HG2/H I6 109 0.910 1.272 0 U 1.259e+04 0.00e+00 - 0 54 56 0 # HG2/HG13 I6 110 0.910 2.032 0 U 2.022e+04 0.00e+00 - 0 54 41 0 # HG2/HB I6 111 0.910 1.619 0 U 5.622e+03 0.00e+00 - 0 54 55 0 # HG2/HG12 I6 112 0.910 0.879 0 U -2.047e+05 0.00e+00 - 0 54 69 0 # HG2/HD1 I6 113 1.669 7.689 0 U 1.729e+03 0.00e+00 - 0 49 17 0 # HG/H K11 114 1.669 1.669 0 U 2.991e+08 0.00e+00 - 0 49 49 0 # HG/HG K11 115 1.669 2.976 0 U -9.138e+02 0.00e+00 - 0 49 51 0 # HG/HE K11 116 1.669 1.867 0 U 1.583e+04 0.00e+00 - 0 49 48 0 # HG/HB K11 117 1.669 1.409 0 U 9.740e+03 0.00e+00 - 0 49 132 0 # HG/HD3 K11 118 1.669 4.149 0 U 3.100e+03 0.00e+00 - 0 49 18 0 # HG/HA K11 119 1.669 1.365 0 U 7.575e+03 0.00e+00 - 0 49 50 0 # HG/HD2 K11 120 1.669 7.584 0 U 1.475e+02 0.00e+00 - 0 49 133 0 # HG/HZ K11 121 2.039 2.035 0 U -3.721e+07 0.00e+00 - 0 38 110 0 # HB3/HE M4 122 2.039 2.710 0 U -1.034e+04 0.00e+00 - 0 38 40 0 # HB3/HG3 M4 123 2.039 2.039 0 U 1.902e+07 0.00e+00 - 0 38 38 0 # HB3/HB3 M4 124 2.039 2.617 0 U -2.720e+03 0.00e+00 - 0 38 39 0 # HB3/HG2 M4 125 2.039 2.072 0 U -2.879e+05 0.00e+00 - 0 38 37 0 # HB3/HB2 M4 126 2.039 4.293 0 U -2.197e+03 0.00e+00 - 0 38 2 0 # HB3/HA M4 127 2.039 7.781 0 U 3.586e+03 0.00e+00 - 0 38 11 0 # HB3 M4/H R5 128 2.039 8.593 0 U 1.156e+02 0.00e+00 - 0 38 1 0 # HB3/H M4 129 1.571 3.903 0 U 3.227e+03 0.00e+00 - 0 59 8 0 # HG12/HA I3 130 1.571 1.571 0 U 1.091e+05 0.00e+00 - 0 59 59 0 # HG12/HG12 I3 131 1.571 7.260 0 U 7.317e+02 0.00e+00 - 0 59 135 0 # HG12 I3/HD F1 132 1.571 0.932 0 U 1.089e+05 0.00e+00 - 0 59 70 0 # HG12/HD1 I3 133 1.571 0.930 0 U -9.495e+04 0.00e+00 - 0 59 58 0 # HG12/HG2 I3 134 1.571 8.570 0 U 2.721e+03 0.00e+00 - 0 59 7 0 # HG12/H I3 135 1.571 1.277 0 U 2.863e+04 0.00e+00 - 0 59 60 0 # HG12/HG13 I3 136 1.571 1.894 0 U 6.435e+03 0.00e+00 - 0 59 57 0 # HG12/HB I3 137 1.598 3.206 0 U 6.713e+03 0.00e+00 - 0 26 24 0 # HG3/HD R2 138 1.598 1.598 0 U 1.173e+05 0.00e+00 - 0 26 26 0 # HG3/HG3 R2 139 1.598 7.381 0 U 1.101e+03 0.00e+00 - 0 26 128 0 # HG3/HE R2 140 1.598 1.748 0 U 1.599e+04 0.00e+00 - 0 26 23 0 # HG3/HB2 R2 141 1.598 8.695 0 U 6.837e+02 0.00e+00 - 0 26 3 0 # HG3/H R2 142 1.598 8.570 0 U 1.556e+03 0.00e+00 - 0 26 7 0 # HG3 R2/H I3 143 1.598 1.689 0 U 4.297e+04 0.00e+00 - 0 26 25 0 # HG3/HG2 R2 144 1.598 1.863 0 U 1.349e+04 0.00e+00 - 0 26 88 0 # HG3/HB3 R2 145 1.598 4.546 0 U 5.552e+03 0.00e+00 - 0 26 4 0 # HG3/HA R2 146 7.374 7.689 0 U 9.112e+03 0.00e+00 - 0 9 17 0 # H L10/H K11 147 7.374 1.063 0 U 4.585e+03 0.00e+00 - 0 9 74 0 # H L10/HG2 V9 148 7.374 0.910 0 U 1.757e+03 0.00e+00 - 0 9 54 0 # H L10/HG2 I6 149 7.374 7.374 0 U 1.937e+05 0.00e+00 - 0 9 9 0 # H/H L10 150 7.374 0.823 0 U 5.344e+03 0.00e+00 - 0 9 101 0 # H/HD2 L10 151 7.374 4.131 0 U 2.217e+03 0.00e+00 - 0 9 14 0 # H L10/HA R8 152 7.374 3.973 0 U 2.832e+03 0.00e+00 - 0 9 6 0 # H L10/HA L7 153 7.374 4.034 0 U 6.103e+03 0.00e+00 - 0 9 20 0 # H L10/HA V9 154 7.374 7.892 0 U 1.056e+03 0.00e+00 - 0 9 21 0 # H L10/H L12 155 7.374 1.550 0 U 8.107e+03 0.00e+00 - 0 9 61 0 # H/HB3 L10 156 7.374 0.986 0 U 4.163e+03 0.00e+00 - 0 9 53 0 # H L10/HG1 V9 157 7.374 4.202 0 U 1.015e+04 0.00e+00 - 0 9 10 0 # H/HA L10 158 7.374 7.535 0 U 1.435e+04 0.00e+00 - 0 9 19 0 # H L10/H V9 159 7.374 2.295 0 U 4.843e+03 0.00e+00 - 0 9 52 0 # H L10/HB V9 160 7.374 1.750 0 U 1.733e+04 0.00e+00 - 0 9 138 0 # H/HB2 L10 161 7.374 0.858 0 U 5.332e+03 0.00e+00 - 0 9 102 0 # H/HD1 L10 162 7.374 1.819 0 U 1.384e+04 0.00e+00 - 0 9 96 0 # H/HG L10 163 7.381 3.206 0 U 3.659e+03 0.00e+00 - 0 128 24 0 # HE/HD R2 164 7.381 1.598 0 U 2.185e+03 0.00e+00 - 0 128 26 0 # HE/HG3 R2 165 7.381 7.381 0 U -4.202e+04 0.00e+00 - 0 128 128 0 # HE/HE R2 166 7.381 1.748 0 U -2.587e+03 0.00e+00 - 0 128 23 0 # HE/HB2 R2 167 7.381 8.695 0 U 1.077e+02 0.00e+00 - 0 128 3 0 # HE/H R2 168 7.381 1.689 0 U 2.563e+03 0.00e+00 - 0 128 25 0 # HE/HG2 R2 169 7.381 1.863 0 U 3.443e+03 0.00e+00 - 0 128 88 0 # HE/HB3 R2 170 7.381 4.546 0 U 6.108e+02 0.00e+00 - 0 128 4 0 # HE/HA R2 171 0.823 7.374 0 U 5.903e+03 0.00e+00 - 0 101 9 0 # HD2/H L10 172 0.823 0.823 0 U 1.956e+06 0.00e+00 - 0 101 101 0 # HD2/HD2 L10 173 0.823 1.550 0 U 2.455e+04 0.00e+00 - 0 101 61 0 # HD2/HB3 L10 174 0.823 4.202 0 U 3.498e+04 0.00e+00 - 0 101 10 0 # HD2/HA L10 175 0.823 1.750 0 U 1.008e+04 0.00e+00 - 0 101 138 0 # HD2/HB2 L10 176 0.823 0.858 0 U -1.802e+05 0.00e+00 - 0 101 102 0 # HD2/HD1 L10 177 0.823 1.819 0 U 2.944e+04 0.00e+00 - 0 101 96 0 # HD2/HG L10 178 1.861 1.861 0 U 4.847e+06 0.00e+00 - 0 45 45 0 # HB2/HB2 L7 179 1.861 1.828 0 U -1.770e+04 0.00e+00 - 0 45 95 0 # HB2/HG L7 180 1.861 3.973 0 U 6.331e+03 0.00e+00 - 0 45 6 0 # HB2/HA L7 181 1.861 7.716 0 U 1.216e+04 0.00e+00 - 0 45 5 0 # HB2/H L7 182 1.861 1.541 0 U 3.176e+04 0.00e+00 - 0 45 137 0 # HB2/HB3 L7 183 1.861 4.293 0 U 6.541e+03 0.00e+00 - 0 45 2 0 # HB2 L7/HA M4 184 1.861 0.830 0 U 9.376e+03 0.00e+00 - 0 45 47 0 # HB2/HD2 L7 185 1.861 0.928 0 U 1.906e+04 0.00e+00 - 0 45 46 0 # HB2/HD1 L7 186 7.260 3.903 0 U 6.200e+03 0.00e+00 - 0 135 8 0 # HD F1/HA I3 187 7.260 1.571 0 U 2.441e+03 0.00e+00 - 0 135 59 0 # HD F1/HG12 I3 188 7.260 7.260 0 U 1.606e+06 0.00e+00 - 0 135 135 0 # HD/HD F1 189 7.260 7.168 0 U 9.080e+04 0.00e+00 - 0 135 136 0 # HD/HE F1 190 7.260 1.272 0 U 3.463e+03 0.00e+00 - 0 135 56 0 # HD F1/HG13 I6 191 7.260 0.932 0 U 1.154e+04 0.00e+00 - 0 135 70 0 # HD F1/HD1 I3 192 7.260 4.296 0 U 8.445e+03 0.00e+00 - 0 135 123 0 # HD/HA F1 193 7.260 3.220 0 U 1.782e+04 0.00e+00 - 0 135 126 0 # HD/HB F1 194 7.260 0.879 0 U 4.421e+03 0.00e+00 - 0 135 69 0 # HD F1/HD1 I6 195 7.260 1.894 0 U 4.576e+03 0.00e+00 - 0 135 57 0 # HD F1/HB I3 196 1.624 4.031 0 U 5.078e+03 0.00e+00 - 0 31 12 0 # HG3/HA R5 197 1.624 1.624 0 U -4.983e+04 0.00e+00 - 0 31 31 0 # HG3/HG3 R5 198 1.624 7.475 0 U 1.757e+03 0.00e+00 - 0 31 129 0 # HG3/HE R5 199 1.624 1.878 0 U 1.726e+04 0.00e+00 - 0 31 28 0 # HG3/HB R5 200 1.624 1.670 0 U 1.773e+05 0.00e+00 - 0 31 30 0 # HG3/HG2 R5 201 1.624 7.781 0 U 3.486e+03 0.00e+00 - 0 31 11 0 # HG3/H R5 202 1.624 3.109 0 U 4.759e+03 0.00e+00 - 0 31 27 0 # HG3/HD2 R5 203 1.624 3.193 0 U 6.946e+03 0.00e+00 - 0 31 130 0 # HG3/HD3 R5 204 4.131 1.907 0 U 2.498e+03 0.00e+00 - 0 14 33 0 # HA/HB R8 205 4.131 7.374 0 U 2.877e+02 0.00e+00 - 0 14 9 0 # HA R8/H L10 206 4.131 4.131 0 U 2.655e+04 0.00e+00 - 0 14 14 0 # HA/HA R8 207 4.131 1.744 0 U 6.349e+02 0.00e+00 - 0 14 35 0 # HA/HG2 R8 208 4.131 7.723 0 U 1.383e+03 0.00e+00 - 0 14 13 0 # HA/H R8 209 4.131 7.535 0 U 5.098e+02 0.00e+00 - 0 14 19 0 # HA R8/H V9 210 4.131 1.688 0 U 8.266e+02 0.00e+00 - 0 14 36 0 # HA/HG3 R8 211 4.131 7.394 0 U -2.996e+00 0.00e+00 - 0 14 134 0 # HA/HE R8 212 4.131 3.164 0 U 3.965e+02 0.00e+00 - 0 14 32 0 # HA/HD R8 213 1.828 1.861 0 U 5.467e+04 0.00e+00 - 0 95 45 0 # HG/HB2 L7 214 1.828 1.828 0 U 1.097e+05 0.00e+00 - 0 95 95 0 # HG/HG L7 215 1.828 3.973 0 U 6.737e+03 0.00e+00 - 0 95 6 0 # HG/HA L7 216 1.828 7.716 0 U 1.221e+04 0.00e+00 - 0 95 5 0 # HG/H L7 217 1.828 1.541 0 U 1.616e+04 0.00e+00 - 0 95 137 0 # HG/HB3 L7 218 1.828 0.830 0 U 1.425e+04 0.00e+00 - 0 95 47 0 # HG/HD2 L7 219 1.828 0.928 0 U 2.254e+04 0.00e+00 - 0 95 46 0 # HG/HD1 L7 220 1.744 1.907 0 U 2.422e+04 0.00e+00 - 0 35 33 0 # HG2/HB R8 221 1.744 4.131 0 U 5.413e+03 0.00e+00 - 0 35 14 0 # HG2/HA R8 222 1.744 1.744 0 U 3.467e+05 0.00e+00 - 0 35 35 0 # HG2/HG2 R8 223 1.744 7.723 0 U 5.441e+03 0.00e+00 - 0 35 13 0 # HG2/H R8 224 1.744 7.535 0 U 2.140e+03 0.00e+00 - 0 35 19 0 # HG2 R8/H V9 225 1.744 1.688 0 U 1.198e+05 0.00e+00 - 0 35 36 0 # HG2/HG3 R8 226 1.744 7.394 0 U -2.267e+03 0.00e+00 - 0 35 134 0 # HG2/HE R8 227 1.744 3.164 0 U 1.145e+04 0.00e+00 - 0 35 32 0 # HG2/HD R8 228 1.748 3.206 0 U 3.456e+03 0.00e+00 - 0 23 24 0 # HB2/HD R2 229 1.748 4.031 0 U 2.431e+03 0.00e+00 - 0 23 12 0 # HB2 R2/HA R5 230 1.748 1.598 0 U 1.705e+04 0.00e+00 - 0 23 26 0 # HB2/HG3 R2 231 1.748 7.381 0 U 9.224e+03 0.00e+00 - 0 23 128 0 # HB2/HE R2 232 1.748 1.748 0 U -7.398e+05 0.00e+00 - 0 23 23 0 # HB2/HB2 R2 233 1.748 8.695 0 U 1.257e+03 0.00e+00 - 0 23 3 0 # HB2/H R2 234 1.748 8.570 0 U 1.698e+03 0.00e+00 - 0 23 7 0 # HB2 R2/H I3 235 1.748 1.689 0 U -4.459e+04 0.00e+00 - 0 23 25 0 # HB2/HG2 R2 236 1.748 1.863 0 U 4.013e+04 0.00e+00 - 0 23 88 0 # HB2/HB3 R2 237 1.748 4.546 0 U 5.563e+03 0.00e+00 - 0 23 4 0 # HB2/HA R2 238 7.525 3.903 0 U 2.282e+03 0.00e+00 - 0 15 8 0 # H I6/HA I3 239 7.525 3.873 0 U 1.089e+04 0.00e+00 - 0 15 16 0 # H/HA I6 240 7.525 4.031 0 U 3.823e+02 0.00e+00 - 0 15 12 0 # H I6/HA R5 241 7.525 0.910 0 U 7.764e+03 0.00e+00 - 0 15 54 0 # H/HG2 I6 242 7.525 7.525 0 U 5.860e+04 0.00e+00 - 0 15 15 0 # H/H I6 243 7.525 7.716 0 U 1.020e+04 0.00e+00 - 0 15 5 0 # H I6/H L7 244 7.525 1.272 0 U 5.619e+03 0.00e+00 - 0 15 56 0 # H/HG13 I6 245 7.525 4.293 0 U 1.957e+03 0.00e+00 - 0 15 2 0 # H I6/HA M4 246 7.525 2.032 0 U 1.826e+04 0.00e+00 - 0 15 41 0 # H/HB I6 247 7.525 1.619 0 U 9.181e+03 0.00e+00 - 0 15 55 0 # H/HG12 I6 248 7.525 0.879 0 U 2.574e+03 0.00e+00 - 0 15 69 0 # H/HD1 I6 249 7.525 7.781 0 U 1.075e+04 0.00e+00 - 0 15 11 0 # H I6/H R5 250 7.525 8.593 0 U 9.917e+02 0.00e+00 - 0 15 1 0 # H I6/H M4 251 3.973 7.374 0 U 5.793e+02 0.00e+00 - 0 6 9 0 # HA L7/H L10 252 3.973 1.861 0 U 1.235e+03 0.00e+00 - 0 6 45 0 # HA/HB2 L7 253 3.973 1.828 0 U 1.502e+03 0.00e+00 - 0 6 95 0 # HA/HG L7 254 3.973 3.973 0 U 3.374e+04 0.00e+00 - 0 6 6 0 # HA/HA L7 255 3.973 7.716 0 U 9.855e+02 0.00e+00 - 0 6 5 0 # HA/H L7 256 3.973 1.541 0 U 2.830e+03 0.00e+00 - 0 6 137 0 # HA/HB3 L7 257 3.973 7.723 0 U 1.306e+03 0.00e+00 - 0 6 13 0 # HA L7/H R8 258 3.973 7.535 0 U 5.523e+02 0.00e+00 - 0 6 19 0 # HA L7/H V9 259 3.973 0.830 0 U 5.831e+03 0.00e+00 - 0 6 47 0 # HA/HD2 L7 260 3.973 1.750 0 U 7.770e+02 0.00e+00 - 0 6 138 0 # HA L7/HB2 L10 261 3.973 0.858 0 U 2.391e+02 0.00e+00 - 0 6 102 0 # HA L7/HD1 L10 262 3.973 0.928 0 U 1.248e+03 0.00e+00 - 0 6 46 0 # HA/HD1 L7 263 4.034 7.689 0 U 3.441e+02 0.00e+00 - 0 20 17 0 # HA V9/H K11 264 4.034 1.063 0 U 3.717e+03 0.00e+00 - 0 20 74 0 # HA/HG2 V9 265 4.034 7.374 0 U 1.192e+03 0.00e+00 - 0 20 9 0 # HA V9/H L10 266 4.034 4.034 0 U -3.954e+04 0.00e+00 - 0 20 20 0 # HA/HA V9 267 4.034 0.986 0 U 4.219e+03 0.00e+00 - 0 20 53 0 # HA/HG1 V9 268 4.034 7.535 0 U 2.980e+03 0.00e+00 - 0 20 19 0 # HA/H V9 269 4.034 2.295 0 U 4.007e+03 0.00e+00 - 0 20 52 0 # HA/HB V9 270 7.716 3.873 0 U 5.113e+03 0.00e+00 - 0 5 16 0 # H L7/HA I6 271 7.716 1.861 0 U 1.591e+04 0.00e+00 - 0 5 45 0 # H/HB2 L7 272 7.716 1.828 0 U 1.616e+04 0.00e+00 - 0 5 95 0 # H/HG L7 273 7.716 7.525 0 U 1.012e+04 0.00e+00 - 0 5 15 0 # H L7/H I6 274 7.716 3.973 0 U 1.278e+04 0.00e+00 - 0 5 6 0 # H/HA L7 275 7.716 7.716 0 U 4.445e+04 0.00e+00 - 0 5 5 0 # H/H L7 276 7.716 1.541 0 U 9.011e+03 0.00e+00 - 0 5 137 0 # H/HB3 L7 277 7.716 4.293 0 U 5.432e+03 0.00e+00 - 0 5 2 0 # H L7/HA M4 278 7.716 2.032 0 U 9.733e+03 0.00e+00 - 0 5 41 0 # H L7/HB I6 279 7.716 0.830 0 U 6.946e+03 0.00e+00 - 0 5 47 0 # H/HD2 L7 280 7.716 0.928 0 U 9.817e+03 0.00e+00 - 0 5 46 0 # H/HD1 L7 281 7.892 1.556 0 U 7.618e+03 0.00e+00 - 0 21 125 0 # H/HB3 L12 282 7.892 4.288 0 U 8.331e+03 0.00e+00 - 0 21 22 0 # H/HA L12 283 7.892 7.689 0 U 9.206e+03 0.00e+00 - 0 21 17 0 # H L12/H K11 284 7.892 7.374 0 U 1.254e+03 0.00e+00 - 0 21 9 0 # H L12/H L10 285 7.892 7.892 0 U 1.902e+05 0.00e+00 - 0 21 21 0 # H/H L12 286 7.892 1.634 0 U 1.303e+04 0.00e+00 - 0 21 42 0 # H/HB2 L12 287 7.892 1.867 0 U 4.897e+03 0.00e+00 - 0 21 48 0 # H L12/HB K11 288 7.892 0.854 0 U 4.027e+03 0.00e+00 - 0 21 44 0 # H/HD2 L12 289 7.892 1.671 0 U 1.080e+04 0.00e+00 - 0 21 94 0 # H/HG L12 290 7.892 4.149 0 U 1.934e+04 0.00e+00 - 0 21 18 0 # H L12/HA K11 291 7.892 0.896 0 U 3.506e+03 0.00e+00 - 0 21 43 0 # H/HD1 L12 292 7.168 7.260 0 U 8.103e+04 0.00e+00 - 0 136 135 0 # HE/HD F1 293 7.168 7.168 0 U 2.907e+05 0.00e+00 - 0 136 136 0 # HE/HE F1 294 7.168 0.932 0 U 2.418e+03 0.00e+00 - 0 136 70 0 # HE F1/HD1 I3 295 7.168 4.296 0 U 3.984e+02 0.00e+00 - 0 136 123 0 # HE/HA F1 296 7.168 3.220 0 U 8.205e+02 0.00e+00 - 0 136 126 0 # HE/HB F1 297 7.168 0.879 0 U 1.295e+03 0.00e+00 - 0 136 69 0 # HE F1/HD1 I6 298 1.634 1.556 0 U 6.324e+04 0.00e+00 - 0 42 125 0 # HB2/HB3 L12 299 1.634 4.288 0 U 7.937e+03 0.00e+00 - 0 42 22 0 # HB2/HA L12 300 1.634 7.892 0 U 1.008e+04 0.00e+00 - 0 42 21 0 # HB2/H L12 301 1.634 1.634 0 U 1.693e+05 0.00e+00 - 0 42 42 0 # HB2/HB2 L12 302 1.634 0.854 0 U 8.005e+03 0.00e+00 - 0 42 44 0 # HB2/HD2 L12 303 1.634 1.671 0 U -1.095e+05 0.00e+00 - 0 42 94 0 # HB2/HG L12 304 1.634 0.896 0 U 1.704e+04 0.00e+00 - 0 42 43 0 # HB2/HD1 L12 305 1.541 1.861 0 U 2.994e+04 0.00e+00 - 0 137 45 0 # HB3/HB2 L7 306 1.541 1.828 0 U 1.208e+04 0.00e+00 - 0 137 95 0 # HB3/HG L7 307 1.541 3.973 0 U 1.029e+04 0.00e+00 - 0 137 6 0 # HB3/HA L7 308 1.541 7.716 0 U 5.749e+03 0.00e+00 - 0 137 5 0 # HB3/H L7 309 1.541 1.541 0 U 2.684e+05 0.00e+00 - 0 137 137 0 # HB3/HB3 L7 310 1.541 0.830 0 U 9.124e+03 0.00e+00 - 0 137 47 0 # HB3/HD2 L7 311 1.541 0.928 0 U 1.824e+04 0.00e+00 - 0 137 46 0 # HB3/HD1 L7 312 7.475 4.031 0 U 1.378e+03 0.00e+00 - 0 129 12 0 # HE/HA R5 313 7.475 1.624 0 U 4.218e+03 0.00e+00 - 0 129 31 0 # HE/HG3 R5 314 7.475 7.475 0 U 1.385e+05 0.00e+00 - 0 129 129 0 # HE/HE R5 315 7.475 1.878 0 U 4.693e+03 0.00e+00 - 0 129 28 0 # HE/HB R5 316 7.475 1.670 0 U 3.512e+03 0.00e+00 - 0 129 30 0 # HE/HG2 R5 317 7.475 7.781 0 U 8.222e+02 0.00e+00 - 0 129 11 0 # HE/H R5 318 7.475 3.109 0 U 6.164e+03 0.00e+00 - 0 129 27 0 # HE/HD2 R5 319 7.475 3.193 0 U 6.924e+03 0.00e+00 - 0 129 130 0 # HE/HD3 R5 320 1.272 3.873 0 U 4.276e+03 0.00e+00 - 0 56 16 0 # HG13/HA I6 321 1.272 0.910 0 U 5.040e+03 0.00e+00 - 0 56 54 0 # HG13/HG2 I6 322 1.272 7.260 0 U 8.263e+02 0.00e+00 - 0 56 135 0 # HG13 I6/HD F1 323 1.272 7.525 0 U 3.109e+03 0.00e+00 - 0 56 15 0 # HG13/H I6 324 1.272 1.272 0 U 1.488e+05 0.00e+00 - 0 56 56 0 # HG13/HG13 I6 325 1.272 2.032 0 U 3.430e+03 0.00e+00 - 0 56 41 0 # HG13/HB I6 326 1.272 1.619 0 U 2.270e+04 0.00e+00 - 0 56 55 0 # HG13/HG12 I6 327 1.272 0.879 0 U 4.425e+03 0.00e+00 - 0 56 69 0 # HG13/HD1 I6 328 2.976 7.689 0 U 3.297e+02 0.00e+00 - 0 51 17 0 # HE/H K11 329 2.976 1.669 0 U -2.852e+03 0.00e+00 - 0 51 49 0 # HE/HG K11 330 2.976 2.976 0 U 5.944e+05 0.00e+00 - 0 51 51 0 # HE/HE K11 331 2.976 1.867 0 U 1.414e+03 0.00e+00 - 0 51 48 0 # HE/HB K11 332 2.976 1.409 0 U 1.818e+03 0.00e+00 - 0 51 132 0 # HE/HD3 K11 333 2.976 4.149 0 U 5.000e+02 0.00e+00 - 0 51 18 0 # HE/HA K11 334 2.976 1.365 0 U 1.769e+03 0.00e+00 - 0 51 50 0 # HE/HD2 K11 335 2.976 7.584 0 U 1.072e+02 0.00e+00 - 0 51 133 0 # HE/HZ K11 336 2.617 2.035 0 U 1.711e+03 0.00e+00 - 0 39 110 0 # HG2/HE M4 337 2.617 2.710 0 U 6.218e+04 0.00e+00 - 0 39 40 0 # HG2/HG3 M4 338 2.617 2.039 0 U 4.018e+03 0.00e+00 - 0 39 38 0 # HG2/HB3 M4 339 2.617 2.617 0 U 9.985e+04 0.00e+00 - 0 39 39 0 # HG2/HG2 M4 340 2.617 2.072 0 U 6.147e+03 0.00e+00 - 0 39 37 0 # HG2/HB2 M4 341 2.617 0.930 0 U 3.092e+03 0.00e+00 - 0 39 58 0 # HG2 M4/HG2 I3 342 2.617 4.293 0 U 3.035e+03 0.00e+00 - 0 39 2 0 # HG2/HA M4 343 2.617 7.781 0 U 5.622e+02 0.00e+00 - 0 39 11 0 # HG2 M4/H R5 344 2.617 8.593 0 U 4.242e+03 0.00e+00 - 0 39 1 0 # HG2/H M4 345 8.695 3.206 0 U 9.562e+02 0.00e+00 - 0 3 24 0 # H/HD R2 346 8.695 1.598 0 U 1.536e+03 0.00e+00 - 0 3 26 0 # H/HG3 R2 347 8.695 7.381 0 U 7.609e+01 0.00e+00 - 0 3 128 0 # H/HE R2 348 8.695 1.748 0 U 3.493e+03 0.00e+00 - 0 3 23 0 # H/HB2 R2 349 8.695 8.695 0 U 1.212e+04 0.00e+00 - 0 3 3 0 # H/H R2 350 8.695 8.570 0 U 2.154e+03 0.00e+00 - 0 3 7 0 # H R2/H I3 351 8.695 1.689 0 U 2.278e+03 0.00e+00 - 0 3 25 0 # H/HG2 R2 352 8.695 1.863 0 U 2.343e+03 0.00e+00 - 0 3 88 0 # H/HB3 R2 353 8.695 4.296 0 U 7.203e+03 0.00e+00 - 0 3 123 0 # H R2/HA F1 354 8.695 4.546 0 U 2.773e+03 0.00e+00 - 0 3 4 0 # H/HA R2 355 8.695 3.220 0 U 1.588e+03 0.00e+00 - 0 3 126 0 # H R2/HB F1 356 1.550 7.689 0 U 2.061e+03 0.00e+00 - 0 61 17 0 # HB3 L10/H K11 357 1.550 7.374 0 U 5.497e+03 0.00e+00 - 0 61 9 0 # HB3/H L10 358 1.550 0.823 0 U 1.044e+04 0.00e+00 - 0 61 101 0 # HB3/HD2 L10 359 1.550 1.550 0 U -2.102e+05 0.00e+00 - 0 61 61 0 # HB3/HB3 L10 360 1.550 4.202 0 U 9.752e+03 0.00e+00 - 0 61 10 0 # HB3/HA L10 361 1.550 1.750 0 U 3.539e+04 0.00e+00 - 0 61 138 0 # HB3/HB2 L10 362 1.550 0.858 0 U 1.645e+04 0.00e+00 - 0 61 102 0 # HB3/HD1 L10 363 1.550 1.819 0 U 8.827e+03 0.00e+00 - 0 61 96 0 # HB3/HG L10 364 0.986 1.063 0 U 3.793e+04 0.00e+00 - 0 53 74 0 # HG1/HG2 V9 365 0.986 7.374 0 U 2.715e+03 0.00e+00 - 0 53 9 0 # HG1 V9/H L10 366 0.986 4.034 0 U 1.660e+04 0.00e+00 - 0 53 20 0 # HG1/HA V9 367 0.986 0.986 0 U 1.190e+06 0.00e+00 - 0 53 53 0 # HG1/HG1 V9 368 0.986 7.535 0 U 6.301e+03 0.00e+00 - 0 53 19 0 # HG1/H V9 369 0.986 2.295 0 U 1.689e+04 0.00e+00 - 0 53 52 0 # HG1/HB V9 370 1.867 7.689 0 U 7.183e+03 0.00e+00 - 0 48 17 0 # HB/H K11 371 1.867 1.669 0 U 1.099e+04 0.00e+00 - 0 48 49 0 # HB/HG K11 372 1.867 7.892 0 U 3.143e+03 0.00e+00 - 0 48 21 0 # HB K11/H L12 373 1.867 2.976 0 U 1.460e+03 0.00e+00 - 0 48 51 0 # HB/HE K11 374 1.867 1.867 0 U 2.946e+06 0.00e+00 - 0 48 48 0 # HB/HB K11 375 1.867 1.409 0 U 3.094e+03 0.00e+00 - 0 48 132 0 # HB/HD3 K11 376 1.867 4.149 0 U 1.827e+04 0.00e+00 - 0 48 18 0 # HB/HA K11 377 1.867 1.365 0 U 3.018e+03 0.00e+00 - 0 48 50 0 # HB/HD2 K11 378 1.867 7.584 0 U 3.602e+02 0.00e+00 - 0 48 133 0 # HB/HZ K11 379 0.932 3.903 0 U 3.522e+04 0.00e+00 - 0 70 8 0 # HD1/HA I3 380 0.932 2.710 0 U 2.345e+03 0.00e+00 - 0 70 40 0 # HD1 I3/HG3 M4 381 0.932 1.571 0 U 4.936e+04 0.00e+00 - 0 70 59 0 # HD1/HG12 I3 382 0.932 7.260 0 U 5.206e+03 0.00e+00 - 0 70 135 0 # HD1 I3/HD F1 383 0.932 7.168 0 U 1.174e+03 0.00e+00 - 0 70 136 0 # HD1 I3/HE F1 384 0.932 0.932 0 U -4.895e+07 0.00e+00 - 0 70 70 0 # HD1/HD1 I3 385 0.932 0.930 0 U 2.016e+08 0.00e+00 - 0 70 58 0 # HD1/HG2 I3 386 0.932 8.570 0 U 1.573e+04 0.00e+00 - 0 70 7 0 # HD1/H I3 387 0.932 1.277 0 U 5.593e+04 0.00e+00 - 0 70 60 0 # HD1/HG13 I3 388 0.932 1.894 0 U 8.164e+04 0.00e+00 - 0 70 57 0 # HD1/HB I3 389 0.932 8.593 0 U 1.207e+04 0.00e+00 - 0 70 1 0 # HD1 I3/H M4 390 2.072 2.035 0 U 2.998e+05 0.00e+00 - 0 37 110 0 # HB2/HE M4 391 2.072 2.710 0 U 7.005e+03 0.00e+00 - 0 37 40 0 # HB2/HG3 M4 392 2.072 2.039 0 U -1.131e+05 0.00e+00 - 0 37 38 0 # HB2/HB3 M4 393 2.072 2.617 0 U 5.596e+03 0.00e+00 - 0 37 39 0 # HB2/HG2 M4 394 2.072 2.072 0 U 7.449e+04 0.00e+00 - 0 37 37 0 # HB2/HB2 M4 395 2.072 4.293 0 U 1.034e+04 0.00e+00 - 0 37 2 0 # HB2/HA M4 396 2.072 7.781 0 U 2.515e+03 0.00e+00 - 0 37 11 0 # HB2 M4/H R5 397 2.072 8.593 0 U 7.833e+03 0.00e+00 - 0 37 1 0 # HB2/H M4 398 0.930 3.903 0 U -1.209e+04 0.00e+00 - 0 58 8 0 # HG2/HA I3 399 0.930 1.571 0 U -3.112e+04 0.00e+00 - 0 58 59 0 # HG2/HG12 I3 400 0.930 2.617 0 U 4.355e+03 0.00e+00 - 0 58 39 0 # HG2 I3/HG2 M4 401 0.930 0.932 0 U 2.100e+08 0.00e+00 - 0 58 70 0 # HG2/HD1 I3 402 0.930 0.930 0 U -5.092e+08 0.00e+00 - 0 58 58 0 # HG2/HG2 I3 403 0.930 8.570 0 U -5.707e+03 0.00e+00 - 0 58 7 0 # HG2/H I3 404 0.930 1.277 0 U -3.101e+04 0.00e+00 - 0 58 60 0 # HG2/HG13 I3 405 0.930 3.220 0 U 1.670e+03 0.00e+00 - 0 58 126 0 # HG2 I3/HB F1 406 0.930 1.894 0 U -4.362e+04 0.00e+00 - 0 58 57 0 # HG2/HB I3 407 0.930 7.781 0 U 2.524e+03 0.00e+00 - 0 58 11 0 # HG2 I3/H R5 408 0.930 8.593 0 U -1.417e+03 0.00e+00 - 0 58 1 0 # HG2 I3/H M4 409 8.570 3.903 0 U 9.667e+03 0.00e+00 - 0 7 8 0 # H/HA I3 410 8.570 1.571 0 U 4.943e+03 0.00e+00 - 0 7 59 0 # H/HG12 I3 411 8.570 1.598 0 U 1.027e+03 0.00e+00 - 0 7 26 0 # H I3/HG3 R2 412 8.570 1.748 0 U 1.901e+03 0.00e+00 - 0 7 23 0 # H I3/HB2 R2 413 8.570 8.695 0 U 1.417e+03 0.00e+00 - 0 7 3 0 # H I3/H R2 414 8.570 0.932 0 U 3.898e+04 0.00e+00 - 0 7 70 0 # H/HD1 I3 415 8.570 0.930 0 U -2.708e+04 0.00e+00 - 0 7 58 0 # H/HG2 I3 416 8.570 8.570 0 U 8.772e+04 0.00e+00 - 0 7 7 0 # H/H I3 417 8.570 1.689 0 U 1.195e+03 0.00e+00 - 0 7 25 0 # H I3/HG2 R2 418 8.570 1.863 0 U 2.890e+03 0.00e+00 - 0 7 88 0 # H I3/HB3 R2 419 8.570 4.546 0 U 2.239e+04 0.00e+00 - 0 7 4 0 # H I3/HA R2 420 8.570 1.277 0 U 4.180e+03 0.00e+00 - 0 7 60 0 # H/HG13 I3 421 8.570 1.894 0 U 1.510e+04 0.00e+00 - 0 7 57 0 # H/HB I3 422 1.689 3.206 0 U 6.036e+03 0.00e+00 - 0 25 24 0 # HG2/HD R2 423 1.689 1.598 0 U 2.448e+04 0.00e+00 - 0 25 26 0 # HG2/HG3 R2 424 1.689 7.381 0 U 8.245e+02 0.00e+00 - 0 25 128 0 # HG2/HE R2 425 1.689 1.748 0 U 8.362e+04 0.00e+00 - 0 25 23 0 # HG2/HB2 R2 426 1.689 8.695 0 U 7.721e+02 0.00e+00 - 0 25 3 0 # HG2/H R2 427 1.689 8.570 0 U 1.006e+03 0.00e+00 - 0 25 7 0 # HG2 R2/H I3 428 1.689 1.689 0 U 2.979e+07 0.00e+00 - 0 25 25 0 # HG2/HG2 R2 429 1.689 1.863 0 U 1.846e+04 0.00e+00 - 0 25 88 0 # HG2/HB3 R2 430 1.689 4.546 0 U 4.247e+03 0.00e+00 - 0 25 4 0 # HG2/HA R2 431 1.409 7.689 0 U 2.306e+03 0.00e+00 - 0 132 17 0 # HD3/H K11 432 1.409 1.669 0 U 1.030e+04 0.00e+00 - 0 132 49 0 # HD3/HG K11 433 1.409 2.976 0 U 1.866e+03 0.00e+00 - 0 132 51 0 # HD3/HE K11 434 1.409 1.867 0 U 4.806e+03 0.00e+00 - 0 132 48 0 # HD3/HB K11 435 1.409 1.409 0 U 1.123e+05 0.00e+00 - 0 132 132 0 # HD3/HD3 K11 436 1.409 4.149 0 U 3.235e+03 0.00e+00 - 0 132 18 0 # HD3/HA K11 437 1.409 1.365 0 U 6.370e+04 0.00e+00 - 0 132 50 0 # HD3/HD2 K11 438 1.409 7.584 0 U 3.965e+01 0.00e+00 - 0 132 133 0 # HD3/HZ K11 439 4.293 2.035 0 U 1.223e+02 0.00e+00 - 0 2 110 0 # HA/HE M4 440 4.293 2.710 0 U 1.071e+02 0.00e+00 - 0 2 40 0 # HA/HG3 M4 441 4.293 2.039 0 U 1.601e+02 0.00e+00 - 0 2 38 0 # HA/HB3 M4 442 4.293 1.861 0 U 3.052e+02 0.00e+00 - 0 2 45 0 # HA M4/HB2 L7 443 4.293 7.525 0 U 7.435e+01 0.00e+00 - 0 2 15 0 # HA M4/H I6 444 4.293 7.716 0 U 1.140e+02 0.00e+00 - 0 2 5 0 # HA M4/H L7 445 4.293 2.617 0 U 9.155e+01 0.00e+00 - 0 2 39 0 # HA/HG2 M4 446 4.293 2.072 0 U 3.963e+01 0.00e+00 - 0 2 37 0 # HA/HB2 M4 447 4.293 4.293 0 U -5.857e+04 0.00e+00 - 0 2 2 0 # HA/HA M4 448 4.293 7.781 0 U 1.237e+02 0.00e+00 - 0 2 11 0 # HA M4/H R5 449 4.293 8.593 0 U 1.881e+02 0.00e+00 - 0 2 1 0 # HA/H M4 450 4.293 0.928 0 U 3.102e+02 0.00e+00 - 0 2 46 0 # HA M4/HD1 L7 451 1.878 4.031 0 U 1.698e+04 0.00e+00 - 0 28 12 0 # HB/HA R5 452 1.878 1.624 0 U 1.755e+04 0.00e+00 - 0 28 31 0 # HB/HG3 R5 453 1.878 7.475 0 U 2.235e+03 0.00e+00 - 0 28 129 0 # HB/HE R5 454 1.878 1.878 0 U -9.559e+04 0.00e+00 - 0 28 28 0 # HB/HB R5 455 1.878 1.670 0 U 1.147e+04 0.00e+00 - 0 28 30 0 # HB/HG2 R5 456 1.878 7.781 0 U 1.380e+04 0.00e+00 - 0 28 11 0 # HB/H R5 457 1.878 3.109 0 U 4.913e+03 0.00e+00 - 0 28 27 0 # HB/HD2 R5 458 1.878 3.193 0 U 5.063e+03 0.00e+00 - 0 28 130 0 # HB/HD3 R5 459 1.863 3.206 0 U 4.305e+03 0.00e+00 - 0 88 24 0 # HB3/HD R2 460 1.863 1.598 0 U 1.270e+04 0.00e+00 - 0 88 26 0 # HB3/HG3 R2 461 1.863 7.381 0 U 2.255e+03 0.00e+00 - 0 88 128 0 # HB3/HE R2 462 1.863 1.748 0 U 3.743e+04 0.00e+00 - 0 88 23 0 # HB3/HB2 R2 463 1.863 8.695 0 U 1.004e+03 0.00e+00 - 0 88 3 0 # HB3/H R2 464 1.863 8.570 0 U 5.181e+03 0.00e+00 - 0 88 7 0 # HB3 R2/H I3 465 1.863 1.689 0 U 2.362e+04 0.00e+00 - 0 88 25 0 # HB3/HG2 R2 466 1.863 1.863 0 U -6.964e+06 0.00e+00 - 0 88 88 0 # HB3/HB3 R2 467 1.863 4.546 0 U 7.700e+03 0.00e+00 - 0 88 4 0 # HB3/HA R2 468 0.854 1.556 0 U 1.088e+04 0.00e+00 - 0 44 125 0 # HD2/HB3 L12 469 0.854 4.288 0 U 2.651e+04 0.00e+00 - 0 44 22 0 # HD2/HA L12 470 0.854 7.892 0 U 4.247e+03 0.00e+00 - 0 44 21 0 # HD2/H L12 471 0.854 1.634 0 U 7.993e+03 0.00e+00 - 0 44 42 0 # HD2/HB2 L12 472 0.854 0.854 0 U 1.690e+06 0.00e+00 - 0 44 44 0 # HD2/HD2 L12 473 0.854 1.671 0 U 3.146e+04 0.00e+00 - 0 44 94 0 # HD2/HG L12 474 0.854 0.896 0 U 2.224e+04 0.00e+00 - 0 44 43 0 # HD2/HD1 L12 475 1.670 4.031 0 U 6.383e+03 0.00e+00 - 0 30 12 0 # HG2/HA R5 476 1.670 1.624 0 U 4.764e+05 0.00e+00 - 0 30 31 0 # HG2/HG3 R5 477 1.670 7.475 0 U 1.702e+03 0.00e+00 - 0 30 129 0 # HG2/HE R5 478 1.670 1.878 0 U 1.365e+04 0.00e+00 - 0 30 28 0 # HG2/HB R5 479 1.670 1.670 0 U -6.139e+08 0.00e+00 - 0 30 30 0 # HG2/HG2 R5 480 1.670 7.781 0 U 3.948e+03 0.00e+00 - 0 30 11 0 # HG2/H R5 481 1.670 3.109 0 U 4.419e+03 0.00e+00 - 0 30 27 0 # HG2/HD2 R5 482 1.670 3.193 0 U 7.648e+03 0.00e+00 - 0 30 130 0 # HG2/HD3 R5 483 4.296 7.260 0 U 3.501e+02 0.00e+00 - 0 123 135 0 # HA/HD F1 484 4.296 7.168 0 U 4.929e+01 0.00e+00 - 0 123 136 0 # HA/HE F1 485 4.296 8.695 0 U 1.928e+02 0.00e+00 - 0 123 3 0 # HA F1/H R2 486 4.296 4.296 0 U 4.197e+04 0.00e+00 - 0 123 123 0 # HA/HA F1 487 4.296 3.220 0 U 2.363e+03 0.00e+00 - 0 123 126 0 # HA/HB F1 488 7.723 1.907 0 U 2.683e+04 0.00e+00 - 0 13 33 0 # H/HB R8 489 7.723 4.031 0 U 5.353e+03 0.00e+00 - 0 13 12 0 # H R8/HA R5 490 7.723 4.131 0 U 1.442e+04 0.00e+00 - 0 13 14 0 # H/HA R8 491 7.723 1.744 0 U 6.991e+03 0.00e+00 - 0 13 35 0 # H/HG2 R8 492 7.723 3.973 0 U -7.492e+02 0.00e+00 - 0 13 6 0 # H R8/HA L7 493 7.723 7.723 0 U 1.693e+05 0.00e+00 - 0 13 13 0 # H/H R8 494 7.723 7.535 0 U 1.074e+04 0.00e+00 - 0 13 19 0 # H R8/H V9 495 7.723 1.688 0 U 5.476e+03 0.00e+00 - 0 13 36 0 # H/HG3 R8 496 7.723 7.394 0 U 1.615e+03 0.00e+00 - 0 13 134 0 # H/HE R8 497 7.723 3.164 0 U 2.269e+03 0.00e+00 - 0 13 32 0 # H/HD R8 498 4.546 3.206 0 U 1.389e+02 0.00e+00 - 0 4 24 0 # HA/HD R2 499 4.546 1.598 0 U -1.116e+01 0.00e+00 - 0 4 26 0 # HA/HG3 R2 500 4.546 7.381 0 U -2.702e+01 0.00e+00 - 0 4 128 0 # HA/HE R2 501 4.546 1.748 0 U -1.373e+01 0.00e+00 - 0 4 23 0 # HA/HB2 R2 502 4.546 8.695 0 U -3.081e+01 0.00e+00 - 0 4 3 0 # HA/H R2 503 4.546 8.570 0 U -3.722e+01 0.00e+00 - 0 4 7 0 # HA R2/H I3 504 4.546 1.689 0 U -5.217e+00 0.00e+00 - 0 4 25 0 # HA/HG2 R2 505 4.546 1.863 0 U 4.695e+01 0.00e+00 - 0 4 88 0 # HA/HB3 R2 506 4.546 4.546 0 U 1.520e+02 0.00e+00 - 0 4 4 0 # HA/HA R2 507 1.671 1.556 0 U 3.261e+04 0.00e+00 - 0 94 125 0 # HG/HB3 L12 508 1.671 4.288 0 U 4.989e+03 0.00e+00 - 0 94 22 0 # HG/HA L12 509 1.671 7.892 0 U 7.148e+03 0.00e+00 - 0 94 21 0 # HG/H L12 510 1.671 1.634 0 U -6.325e+05 0.00e+00 - 0 94 42 0 # HG/HB2 L12 511 1.671 0.854 0 U 1.835e+04 0.00e+00 - 0 94 44 0 # HG/HD2 L12 512 1.671 1.671 0 U 3.201e+08 0.00e+00 - 0 94 94 0 # HG/HG L12 513 1.671 0.896 0 U 2.008e+04 0.00e+00 - 0 94 43 0 # HG/HD1 L12 514 4.202 7.689 0 U 8.086e+02 0.00e+00 - 0 10 17 0 # HA L10/H K11 515 4.202 7.374 0 U 6.400e+02 0.00e+00 - 0 10 9 0 # HA/H L10 516 4.202 0.823 0 U 1.728e+03 0.00e+00 - 0 10 101 0 # HA/HD2 L10 517 4.202 1.550 0 U 1.151e+03 0.00e+00 - 0 10 61 0 # HA/HB3 L10 518 4.202 4.202 0 U 1.481e+04 0.00e+00 - 0 10 10 0 # HA/HA L10 519 4.202 1.750 0 U 9.982e+02 0.00e+00 - 0 10 138 0 # HA/HB2 L10 520 4.202 0.858 0 U 1.602e+02 0.00e+00 - 0 10 102 0 # HA/HD1 L10 521 4.202 1.819 0 U 3.983e+02 0.00e+00 - 0 10 96 0 # HA/HG L10 522 7.535 1.907 0 U 9.285e+03 0.00e+00 - 0 19 33 0 # H V9/HB R8 523 7.535 1.063 0 U 1.853e+04 0.00e+00 - 0 19 74 0 # H/HG2 V9 524 7.535 7.374 0 U 1.602e+04 0.00e+00 - 0 19 9 0 # H V9/H L10 525 7.535 4.131 0 U 4.997e+03 0.00e+00 - 0 19 14 0 # H V9/HA R8 526 7.535 1.744 0 U 2.552e+03 0.00e+00 - 0 19 35 0 # H V9/HG2 R8 527 7.535 3.973 0 U 2.418e+03 0.00e+00 - 0 19 6 0 # H V9/HA L7 528 7.535 4.034 0 U 1.478e+04 0.00e+00 - 0 19 20 0 # H/HA V9 529 7.535 0.986 0 U 9.221e+03 0.00e+00 - 0 19 53 0 # H/HG1 V9 530 7.535 7.723 0 U 1.018e+04 0.00e+00 - 0 19 13 0 # H V9/H R8 531 7.535 7.535 0 U 1.481e+05 0.00e+00 - 0 19 19 0 # H/H V9 532 7.535 2.295 0 U 1.301e+04 0.00e+00 - 0 19 52 0 # H/HB V9 533 7.535 0.830 0 U 1.873e+03 0.00e+00 - 0 19 47 0 # H V9/HD2 L7 534 7.535 1.688 0 U 2.089e+03 0.00e+00 - 0 19 36 0 # H V9/HG3 R8 535 4.149 7.689 0 U 2.087e+03 0.00e+00 - 0 18 17 0 # HA/H K11 536 4.149 1.669 0 U 3.229e+02 0.00e+00 - 0 18 49 0 # HA/HG K11 537 4.149 7.892 0 U 1.477e+03 0.00e+00 - 0 18 21 0 # HA K11/H L12 538 4.149 2.976 0 U 3.566e+01 0.00e+00 - 0 18 51 0 # HA/HE K11 539 4.149 1.867 0 U 2.434e+03 0.00e+00 - 0 18 48 0 # HA/HB K11 540 4.149 1.409 0 U 3.945e+02 0.00e+00 - 0 18 132 0 # HA/HD3 K11 541 4.149 4.149 0 U 1.664e+04 0.00e+00 - 0 18 18 0 # HA/HA K11 542 4.149 1.365 0 U 5.820e+02 0.00e+00 - 0 18 50 0 # HA/HD2 K11 543 4.149 7.584 0 U -2.790e+01 0.00e+00 - 0 18 133 0 # HA/HZ K11 544 2.032 3.873 0 U 8.191e+03 0.00e+00 - 0 41 16 0 # HB/HA I6 545 2.032 0.910 0 U 1.654e+04 0.00e+00 - 0 41 54 0 # HB/HG2 I6 546 2.032 7.525 0 U 1.314e+04 0.00e+00 - 0 41 15 0 # HB/H I6 547 2.032 7.716 0 U 8.117e+03 0.00e+00 - 0 41 5 0 # HB I6/H L7 548 2.032 1.272 0 U 4.748e+03 0.00e+00 - 0 41 56 0 # HB/HG13 I6 549 2.032 2.032 0 U -2.147e+07 0.00e+00 - 0 41 41 0 # HB/HB I6 550 2.032 1.619 0 U 8.815e+03 0.00e+00 - 0 41 55 0 # HB/HG12 I6 551 2.032 0.879 0 U 5.020e+03 0.00e+00 - 0 41 69 0 # HB/HD1 I6 552 1.619 3.873 0 U 4.141e+03 0.00e+00 - 0 55 16 0 # HG12/HA I6 553 1.619 0.910 0 U 6.649e+03 0.00e+00 - 0 55 54 0 # HG12/HG2 I6 554 1.619 7.525 0 U 5.793e+03 0.00e+00 - 0 55 15 0 # HG12/H I6 555 1.619 1.272 0 U 2.574e+04 0.00e+00 - 0 55 56 0 # HG12/HG13 I6 556 1.619 2.032 0 U 6.245e+03 0.00e+00 - 0 55 41 0 # HG12/HB I6 557 1.619 1.619 0 U 2.003e+05 0.00e+00 - 0 55 55 0 # HG12/HG12 I6 558 1.619 0.879 0 U 1.218e+04 0.00e+00 - 0 55 69 0 # HG12/HD1 I6 559 1.365 7.689 0 U 2.156e+03 0.00e+00 - 0 50 17 0 # HD2/H K11 560 1.365 1.669 0 U 8.074e+03 0.00e+00 - 0 50 49 0 # HD2/HG K11 561 1.365 2.976 0 U 1.822e+03 0.00e+00 - 0 50 51 0 # HD2/HE K11 562 1.365 1.867 0 U 3.905e+03 0.00e+00 - 0 50 48 0 # HD2/HB K11 563 1.365 1.409 0 U 6.705e+04 0.00e+00 - 0 50 132 0 # HD2/HD3 K11 564 1.365 4.149 0 U 3.909e+03 0.00e+00 - 0 50 18 0 # HD2/HA K11 565 1.365 1.365 0 U 1.082e+05 0.00e+00 - 0 50 50 0 # HD2/HD2 K11 566 1.365 7.584 0 U 9.474e+00 0.00e+00 - 0 50 133 0 # HD2/HZ K11 567 1.277 3.903 0 U 3.749e+03 0.00e+00 - 0 60 8 0 # HG13/HA I3 568 1.277 1.571 0 U 2.625e+04 0.00e+00 - 0 60 59 0 # HG13/HG12 I3 569 1.277 0.932 0 U 4.247e+04 0.00e+00 - 0 60 70 0 # HG13/HD1 I3 570 1.277 0.930 0 U -2.705e+04 0.00e+00 - 0 60 58 0 # HG13/HG2 I3 571 1.277 8.570 0 U 2.259e+03 0.00e+00 - 0 60 7 0 # HG13/H I3 572 1.277 1.277 0 U 6.271e+04 0.00e+00 - 0 60 60 0 # HG13/HG13 I3 573 1.277 1.894 0 U 4.172e+03 0.00e+00 - 0 60 57 0 # HG13/HB I3 574 2.295 3.873 0 U 2.698e+03 0.00e+00 - 0 52 16 0 # HB V9/HA I6 575 2.295 1.063 0 U 1.091e+04 0.00e+00 - 0 52 74 0 # HB/HG2 V9 576 2.295 7.374 0 U 3.301e+03 0.00e+00 - 0 52 9 0 # HB V9/H L10 577 2.295 4.034 0 U 1.153e+04 0.00e+00 - 0 52 20 0 # HB/HA V9 578 2.295 0.986 0 U 1.255e+04 0.00e+00 - 0 52 53 0 # HB/HG1 V9 579 2.295 7.535 0 U 8.185e+03 0.00e+00 - 0 52 19 0 # HB/H V9 580 2.295 2.295 0 U 1.308e+05 0.00e+00 - 0 52 52 0 # HB/HB V9 581 3.220 7.260 0 U 9.013e+03 0.00e+00 - 0 126 135 0 # HB/HD F1 582 3.220 7.168 0 U 2.631e+02 0.00e+00 - 0 126 136 0 # HB/HE F1 583 3.220 8.695 0 U 7.760e+02 0.00e+00 - 0 126 3 0 # HB F1/H R2 584 3.220 0.930 0 U 2.170e+03 0.00e+00 - 0 126 58 0 # HB F1/HG2 I3 585 3.220 4.296 0 U 7.690e+03 0.00e+00 - 0 126 123 0 # HB/HA F1 586 3.220 3.220 0 U 1.688e+05 0.00e+00 - 0 126 126 0 # HB/HB F1 587 0.830 1.861 0 U 1.171e+04 0.00e+00 - 0 47 45 0 # HD2/HB2 L7 588 0.830 1.828 0 U 2.075e+04 0.00e+00 - 0 47 95 0 # HD2/HG L7 589 0.830 3.973 0 U 2.790e+04 0.00e+00 - 0 47 6 0 # HD2/HA L7 590 0.830 7.716 0 U 6.814e+03 0.00e+00 - 0 47 5 0 # HD2/H L7 591 0.830 1.541 0 U 6.403e+03 0.00e+00 - 0 47 137 0 # HD2/HB3 L7 592 0.830 7.535 0 U 1.113e+03 0.00e+00 - 0 47 19 0 # HD2 L7/H V9 593 0.830 0.830 0 U 7.603e+05 0.00e+00 - 0 47 47 0 # HD2/HD2 L7 594 0.830 0.928 0 U 6.524e+04 0.00e+00 - 0 47 46 0 # HD2/HD1 L7 595 0.879 3.903 0 U 4.255e+03 0.00e+00 - 0 69 8 0 # HD1 I6/HA I3 596 0.879 3.873 0 U 5.317e+03 0.00e+00 - 0 69 16 0 # HD1/HA I6 597 0.879 0.910 0 U -3.163e+05 0.00e+00 - 0 69 54 0 # HD1/HG2 I6 598 0.879 7.260 0 U 1.823e+03 0.00e+00 - 0 69 135 0 # HD1 I6/HD F1 599 0.879 7.525 0 U 3.043e+03 0.00e+00 - 0 69 15 0 # HD1/H I6 600 0.879 7.168 0 U 7.101e+02 0.00e+00 - 0 69 136 0 # HD1 I6/HE F1 601 0.879 1.272 0 U 1.150e+04 0.00e+00 - 0 69 56 0 # HD1/HG13 I6 602 0.879 2.032 0 U 8.386e+03 0.00e+00 - 0 69 41 0 # HD1/HB I6 603 0.879 1.619 0 U 1.715e+04 0.00e+00 - 0 69 55 0 # HD1/HG12 I6 604 0.879 0.879 0 U 7.528e+05 0.00e+00 - 0 69 69 0 # HD1/HD1 I6 605 1.688 1.907 0 U 2.055e+04 0.00e+00 - 0 36 33 0 # HG3/HB R8 606 1.688 4.131 0 U 5.805e+03 0.00e+00 - 0 36 14 0 # HG3/HA R8 607 1.688 1.744 0 U -1.527e+04 0.00e+00 - 0 36 35 0 # HG3/HG2 R8 608 1.688 7.723 0 U 4.453e+03 0.00e+00 - 0 36 13 0 # HG3/H R8 609 1.688 7.535 0 U 1.828e+03 0.00e+00 - 0 36 19 0 # HG3 R8/H V9 610 1.688 1.688 0 U -3.230e+07 0.00e+00 - 0 36 36 0 # HG3/HG3 R8 611 1.688 7.394 0 U 1.633e+03 0.00e+00 - 0 36 134 0 # HG3/HE R8 612 1.688 3.164 0 U 1.363e+04 0.00e+00 - 0 36 32 0 # HG3/HD R8 613 1.750 7.374 0 U 2.966e+03 0.00e+00 - 0 138 9 0 # HB2/H L10 614 1.750 0.823 0 U 7.081e+03 0.00e+00 - 0 138 101 0 # HB2/HD2 L10 615 1.750 3.973 0 U 2.930e+03 0.00e+00 - 0 138 6 0 # HB2 L10/HA L7 616 1.750 1.550 0 U 3.972e+04 0.00e+00 - 0 138 61 0 # HB2/HB3 L10 617 1.750 4.202 0 U 7.558e+03 0.00e+00 - 0 138 10 0 # HB2/HA L10 618 1.750 1.750 0 U 6.027e+05 0.00e+00 - 0 138 138 0 # HB2/HB2 L10 619 1.750 0.858 0 U 1.495e+04 0.00e+00 - 0 138 102 0 # HB2/HD1 L10 620 1.750 1.819 0 U 1.856e+04 0.00e+00 - 0 138 96 0 # HB2/HG L10 621 1.894 3.903 0 U 1.143e+04 0.00e+00 - 0 57 8 0 # HB/HA I3 622 1.894 1.571 0 U 6.100e+03 0.00e+00 - 0 57 59 0 # HB/HG12 I3 623 1.894 7.260 0 U 1.598e+03 0.00e+00 - 0 57 135 0 # HB I3/HD F1 624 1.894 0.932 0 U 1.122e+05 0.00e+00 - 0 57 70 0 # HB/HD1 I3 625 1.894 0.930 0 U -8.636e+04 0.00e+00 - 0 57 58 0 # HB/HG2 I3 626 1.894 8.570 0 U 1.027e+04 0.00e+00 - 0 57 7 0 # HB/H I3 627 1.894 1.277 0 U 5.897e+03 0.00e+00 - 0 57 60 0 # HB/HG13 I3 628 1.894 1.894 0 U 2.482e+05 0.00e+00 - 0 57 57 0 # HB/HB I3 629 1.894 8.593 0 U 5.279e+03 0.00e+00 - 0 57 1 0 # HB I3/H M4 630 7.781 3.903 0 U 2.211e+03 0.00e+00 - 0 11 8 0 # H R5/HA I3 631 7.781 4.031 0 U 1.058e+04 0.00e+00 - 0 11 12 0 # H/HA R5 632 7.781 2.710 0 U 7.276e+02 0.00e+00 - 0 11 40 0 # H R5/HG3 M4 633 7.781 2.039 0 U 4.257e+03 0.00e+00 - 0 11 38 0 # H R5/HB3 M4 634 7.781 1.624 0 U 4.481e+03 0.00e+00 - 0 11 31 0 # H/HG3 R5 635 7.781 7.525 0 U 1.102e+04 0.00e+00 - 0 11 15 0 # H R5/H I6 636 7.781 7.475 0 U 7.522e+02 0.00e+00 - 0 11 129 0 # H/HE R5 637 7.781 2.617 0 U 7.836e+02 0.00e+00 - 0 11 39 0 # H R5/HG2 M4 638 7.781 2.072 0 U 2.957e+03 0.00e+00 - 0 11 37 0 # H R5/HB2 M4 639 7.781 0.930 0 U 2.453e+03 0.00e+00 - 0 11 58 0 # H R5/HG2 I3 640 7.781 4.293 0 U 4.924e+03 0.00e+00 - 0 11 2 0 # H R5/HA M4 641 7.781 1.878 0 U 1.908e+04 0.00e+00 - 0 11 28 0 # H/HB R5 642 7.781 1.670 0 U 4.383e+03 0.00e+00 - 0 11 30 0 # H/HG2 R5 643 7.781 7.781 0 U 1.113e+05 0.00e+00 - 0 11 11 0 # H/H R5 644 7.781 8.593 0 U 6.979e+03 0.00e+00 - 0 11 1 0 # H R5/H M4 645 7.781 3.109 0 U 8.204e+02 0.00e+00 - 0 11 27 0 # H/HD2 R5 646 7.781 3.193 0 U 1.094e+03 0.00e+00 - 0 11 130 0 # H/HD3 R5 647 8.593 3.903 0 U 6.144e+03 0.00e+00 - 0 1 8 0 # H M4/HA I3 648 8.593 2.035 0 U 7.001e+01 0.00e+00 - 0 1 110 0 # H/HE M4 649 8.593 2.710 0 U 3.081e+03 0.00e+00 - 0 1 40 0 # H/HG3 M4 650 8.593 2.039 0 U 7.816e+03 0.00e+00 - 0 1 38 0 # H/HB3 M4 651 8.593 7.525 0 U 9.508e+02 0.00e+00 - 0 1 15 0 # H M4/H I6 652 8.593 2.617 0 U 6.411e+03 0.00e+00 - 0 1 39 0 # H/HG2 M4 653 8.593 0.932 0 U 2.955e+04 0.00e+00 - 0 1 70 0 # H M4/HD1 I3 654 8.593 2.072 0 U 1.040e+04 0.00e+00 - 0 1 37 0 # H/HB2 M4 655 8.593 0.930 0 U -1.893e+04 0.00e+00 - 0 1 58 0 # H M4/HG2 I3 656 8.593 4.293 0 U 9.430e+03 0.00e+00 - 0 1 2 0 # H/HA M4 657 8.593 1.894 0 U 6.937e+03 0.00e+00 - 0 1 57 0 # H M4/HB I3 658 8.593 7.781 0 U 7.211e+03 0.00e+00 - 0 1 11 0 # H M4/H R5 659 8.593 8.593 0 U 9.865e+04 0.00e+00 - 0 1 1 0 # H/H M4 660 0.858 7.374 0 U 5.330e+03 0.00e+00 - 0 102 9 0 # HD1/H L10 661 0.858 0.823 0 U -2.481e+05 0.00e+00 - 0 102 101 0 # HD1/HD2 L10 662 0.858 3.973 0 U 6.216e+03 0.00e+00 - 0 102 6 0 # HD1 L10/HA L7 663 0.858 1.550 0 U 1.926e+04 0.00e+00 - 0 102 61 0 # HD1/HB3 L10 664 0.858 4.202 0 U 6.332e+03 0.00e+00 - 0 102 10 0 # HD1/HA L10 665 0.858 1.750 0 U 1.952e+04 0.00e+00 - 0 102 138 0 # HD1/HB2 L10 666 0.858 0.858 0 U 1.111e+06 0.00e+00 - 0 102 102 0 # HD1/HD1 L10 667 0.858 1.819 0 U 2.753e+04 0.00e+00 - 0 102 96 0 # HD1/HG L10 668 7.394 1.907 0 U 2.970e+03 0.00e+00 - 0 134 33 0 # HE/HB R8 669 7.394 4.131 0 U 8.822e+02 0.00e+00 - 0 134 14 0 # HE/HA R8 670 7.394 1.744 0 U 3.577e+03 0.00e+00 - 0 134 35 0 # HE/HG2 R8 671 7.394 7.723 0 U 8.386e+02 0.00e+00 - 0 134 13 0 # HE/H R8 672 7.394 1.688 0 U 2.616e+03 0.00e+00 - 0 134 36 0 # HE/HG3 R8 673 7.394 7.394 0 U 2.211e+05 0.00e+00 - 0 134 134 0 # HE/HE R8 674 7.394 3.164 0 U 1.271e+04 0.00e+00 - 0 134 32 0 # HE/HD R8 675 7.584 7.689 0 U 8.957e+02 0.00e+00 - 0 133 17 0 # HZ/H K11 676 7.584 1.669 0 U 4.037e+02 0.00e+00 - 0 133 49 0 # HZ/HG K11 677 7.584 2.976 0 U 7.720e+02 0.00e+00 - 0 133 51 0 # HZ/HE K11 678 7.584 1.867 0 U 4.249e+02 0.00e+00 - 0 133 48 0 # HZ/HB K11 679 7.584 1.409 0 U 1.200e+02 0.00e+00 - 0 133 132 0 # HZ/HD3 K11 680 7.584 4.149 0 U 1.940e+02 0.00e+00 - 0 133 18 0 # HZ/HA K11 681 7.584 1.365 0 U 1.189e+02 0.00e+00 - 0 133 50 0 # HZ/HD2 K11 682 7.584 7.584 0 U 8.989e+03 0.00e+00 - 0 133 133 0 # HZ/HZ K11 683 0.928 1.861 0 U 2.139e+04 0.00e+00 - 0 46 45 0 # HD1/HB2 L7 684 0.928 1.828 0 U 3.065e+04 0.00e+00 - 0 46 95 0 # HD1/HG L7 685 0.928 3.973 0 U 5.563e+03 0.00e+00 - 0 46 6 0 # HD1/HA L7 686 0.928 7.716 0 U 7.722e+03 0.00e+00 - 0 46 5 0 # HD1/H L7 687 0.928 1.541 0 U 2.070e+04 0.00e+00 - 0 46 137 0 # HD1/HB3 L7 688 0.928 4.293 0 U 1.347e+04 0.00e+00 - 0 46 2 0 # HD1 L7/HA M4 689 0.928 0.830 0 U 7.601e+04 0.00e+00 - 0 46 47 0 # HD1/HD2 L7 690 0.928 0.928 0 U 1.573e+08 0.00e+00 - 0 46 46 0 # HD1/HD1 L7 691 3.109 4.031 0 U 1.940e+03 0.00e+00 - 0 27 12 0 # HD2/HA R5 692 3.109 1.624 0 U 5.686e+03 0.00e+00 - 0 27 31 0 # HD2/HG3 R5 693 3.109 7.475 0 U 2.738e+03 0.00e+00 - 0 27 129 0 # HD2/HE R5 694 3.109 1.878 0 U 4.748e+03 0.00e+00 - 0 27 28 0 # HD2/HB R5 695 3.109 1.670 0 U 3.988e+03 0.00e+00 - 0 27 30 0 # HD2/HG2 R5 696 3.109 7.781 0 U 6.863e+02 0.00e+00 - 0 27 11 0 # HD2/H R5 697 3.109 3.109 0 U 1.155e+05 0.00e+00 - 0 27 27 0 # HD2/HD2 R5 698 3.109 3.193 0 U 4.234e+04 0.00e+00 - 0 27 130 0 # HD2/HD3 R5 699 3.193 4.031 0 U 2.880e+03 0.00e+00 - 0 130 12 0 # HD3/HA R5 700 3.193 1.624 0 U 6.415e+03 0.00e+00 - 0 130 31 0 # HD3/HG3 R5 701 3.193 7.475 0 U 2.953e+03 0.00e+00 - 0 130 129 0 # HD3/HE R5 702 3.193 1.878 0 U 5.707e+03 0.00e+00 - 0 130 28 0 # HD3/HB R5 703 3.193 1.670 0 U 7.504e+03 0.00e+00 - 0 130 30 0 # HD3/HG2 R5 704 3.193 7.781 0 U 8.272e+02 0.00e+00 - 0 130 11 0 # HD3/H R5 705 3.193 3.109 0 U 4.160e+04 0.00e+00 - 0 130 27 0 # HD3/HD2 R5 706 3.193 3.193 0 U 2.004e+05 0.00e+00 - 0 130 130 0 # HD3/HD3 R5 707 3.164 1.907 0 U 1.087e+04 0.00e+00 - 0 32 33 0 # HD/HB R8 708 3.164 4.131 0 U 4.499e+03 0.00e+00 - 0 32 14 0 # HD/HA R8 709 3.164 1.744 0 U 1.228e+04 0.00e+00 - 0 32 35 0 # HD/HG2 R8 710 3.164 7.723 0 U 1.857e+03 0.00e+00 - 0 32 13 0 # HD/H R8 711 3.164 1.688 0 U 1.578e+04 0.00e+00 - 0 32 36 0 # HD/HG3 R8 712 3.164 7.394 0 U 7.014e+03 0.00e+00 - 0 32 134 0 # HD/HE R8 713 3.164 3.164 0 U 5.997e+05 0.00e+00 - 0 32 32 0 # HD/HD R8 714 0.896 1.556 0 U 1.939e+04 0.00e+00 - 0 43 125 0 # HD1/HB3 L12 715 0.896 4.288 0 U 3.694e+03 0.00e+00 - 0 43 22 0 # HD1/HA L12 716 0.896 7.892 0 U 3.450e+03 0.00e+00 - 0 43 21 0 # HD1/H L12 717 0.896 1.634 0 U 1.506e+04 0.00e+00 - 0 43 42 0 # HD1/HB2 L12 718 0.896 0.854 0 U -1.009e+04 0.00e+00 - 0 43 44 0 # HD1/HD2 L12 719 0.896 1.671 0 U 2.939e+04 0.00e+00 - 0 43 94 0 # HD1/HG L12 720 0.896 0.896 0 U 2.428e+06 0.00e+00 - 0 43 43 0 # HD1/HD1 L12 721 1.819 7.689 0 U 9.416e+02 0.00e+00 - 0 96 17 0 # HG L10/H K11 722 1.819 7.374 0 U 9.134e+03 0.00e+00 - 0 96 9 0 # HG/H L10 723 1.819 0.823 0 U 1.720e+04 0.00e+00 - 0 96 101 0 # HG/HD2 L10 724 1.819 1.550 0 U 1.170e+04 0.00e+00 - 0 96 61 0 # HG/HB3 L10 725 1.819 4.202 0 U 4.608e+03 0.00e+00 - 0 96 10 0 # HG/HA L10 726 1.819 1.750 0 U 1.903e+04 0.00e+00 - 0 96 138 0 # HG/HB2 L10 727 1.819 0.858 0 U 1.582e+04 0.00e+00 - 0 96 102 0 # HG/HD1 L10 728 1.819 1.819 0 U 8.198e+04 0.00e+00 - 0 96 96 0 # HG/HG L10 ; 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 . . 8169.935 Hz . . . 4.7 . . 34401 1 2 . . H 1 H . . 8169.935 Hz . . . 4.7 . . 34401 1 stop_ save_