data_34406 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34406 _Entry.Title ; Solution NMR structure of the peptide 12530 from medicinal leech Hirudo medicinalis in dodecylphosphocholine micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-21 _Entry.Accession_date 2019-05-21 _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' 34406 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 I. Talyzina I. A. . . 34406 2 K. Nadezhdin K. D. . . 34406 3 E. Grafskaia E. N. . . 34406 4 A. Arseniev A. S. . . 34406 5 V. Lazarev V. N. . . 34406 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34406 'Hirudo medicinalis' . 34406 'antimicrobial peptides' . 34406 'dooecylphosphocholine micelles' . 34406 genome . 34406 'medicinal leech' . 34406 'prediction algorithm' . 34406 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34406 spectral_peak_list 1 34406 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 34406 '15N chemical shifts' 11 34406 '1H chemical shifts' 111 34406 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 . 34406 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RSM . 34406 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34406 _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. . . 34406 1 2 K. Nadezhdin K. D. . . 34406 1 3 I. Talyzina I. A. . . 34406 1 4 N. Polina N. F. . . 34406 1 5 O. Podgorny O. V. . . 34406 1 6 E. Pavlova E. R. . . 34406 1 7 P. Bashkirov P. V. . . 34406 1 8 D. Kharlampieva D. D. . . 34406 1 9 P. Bobrovsky P. A. . . 34406 1 10 I. Latsis I. A. . . 34406 1 11 V. Manuvera V. A. . . 34406 1 12 V. Babenko V. V. . . 34406 1 13 V. Trukhan V. M. . . 34406 1 14 A. Arseniev A. S. . . 34406 1 15 D. Klinov D. V. . . 34406 1 16 V. Lazarev V. N. . . 34406 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34406 _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 . . . . . . 34406 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34406 _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 ; KFKKVIWKSFL ; _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 1427.816 _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 . LYS . 34406 1 2 . PHE . 34406 1 3 . LYS . 34406 1 4 . LYS . 34406 1 5 . VAL . 34406 1 6 . ILE . 34406 1 7 . TRP . 34406 1 8 . LYS . 34406 1 9 . SER . 34406 1 10 . PHE . 34406 1 11 . LEU . 34406 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 . LYS 1 1 34406 1 . PHE 2 2 34406 1 . LYS 3 3 34406 1 . LYS 4 4 34406 1 . VAL 5 5 34406 1 . ILE 6 6 34406 1 . TRP 7 7 34406 1 . LYS 8 8 34406 1 . SER 9 9 34406 1 . PHE 10 10 34406 1 . LEU 11 11 34406 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 34406 _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 . . . . . . . . . . . . . 34406 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 34406 _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' . . . . . . . . . . . . . . . . 34406 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34406 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1 mM peptide 12530, 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 12530' 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM 0.2 . . . 34406 1 2 dodecylphosphocholine 'natural abundance' . . . . . . 100 . . mM 5 . . . 34406 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 34406 _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 . M 34406 1 pH 4 0.1 pH 34406 1 pressure 1 . atm 34406 1 temperature 303 . K 34406 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34406 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34406 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34406 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34406 _Software.ID 2 _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' . . 34406 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34406 2 . 'peak picking' 34406 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34406 _Software.ID 3 _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' . . 34406 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34406 3 . processing 34406 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34406 _Software.ID 4 _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' . . 34406 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 34406 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34406 _Software.ID 5 _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' . . 34406 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34406 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 34406 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34406 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34406 _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 . . . 34406 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 34406 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 34406 _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 . . . . . . . . . . . . . . . . 34406 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34406 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34406 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34406 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34406 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 34406 _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 TMS 'methyl carbons' . . . . ppm 0 external direct 1.0 . . . . . 34406 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 34406 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 34406 _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' . . . 34406 1 2 '2D 1H-1H TOCSY' . . . 34406 1 3 '2D 1H-15N HSQC' . . . 34406 1 4 '2D 1H-13C HSQC aliphatic' . . . 34406 1 5 '2D 1H-13C HSQC aromatic' . . . 34406 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 LYS HA H 1 4.023 0.020 . 1 . . . . A 1 LYS HA . 34406 1 2 . 1 1 1 1 LYS HB2 H 1 1.882 0.020 . 1 . . . . A 1 LYS HB2 . 34406 1 3 . 1 1 1 1 LYS HB3 H 1 1.882 0.020 . 1 . . . . A 1 LYS HB3 . 34406 1 4 . 1 1 1 1 LYS HG2 H 1 1.415 0.020 . 1 . . . . A 1 LYS HG2 . 34406 1 5 . 1 1 1 1 LYS HG3 H 1 1.415 0.020 . 1 . . . . A 1 LYS HG3 . 34406 1 6 . 1 1 1 1 LYS HD2 H 1 1.728 0.020 . 1 . . . . A 1 LYS HD2 . 34406 1 7 . 1 1 1 1 LYS HD3 H 1 1.728 0.020 . 1 . . . . A 1 LYS HD3 . 34406 1 8 . 1 1 1 1 LYS HE2 H 1 3.022 0.020 . 1 . . . . A 1 LYS HE2 . 34406 1 9 . 1 1 1 1 LYS HE3 H 1 3.022 0.020 . 1 . . . . A 1 LYS HE3 . 34406 1 10 . 1 1 1 1 LYS CA C 13 55.497 0.3 . 1 . . . . A 1 LYS CA . 34406 1 11 . 1 1 1 1 LYS CB C 13 32.361 0.3 . 1 . . . . A 1 LYS CB . 34406 1 12 . 1 1 2 2 PHE H H 1 9.026 0.020 . 1 . . . . A 2 PHE H . 34406 1 13 . 1 1 2 2 PHE HA H 1 4.639 0.020 . 1 . . . . A 2 PHE HA . 34406 1 14 . 1 1 2 2 PHE HB2 H 1 3.119 0.020 . 2 . . . . A 2 PHE HB2 . 34406 1 15 . 1 1 2 2 PHE HB3 H 1 3.155 0.020 . 2 . . . . A 2 PHE HB3 . 34406 1 16 . 1 1 2 2 PHE HD1 H 1 7.324 0.020 . 1 . . . . A 2 PHE HD1 . 34406 1 17 . 1 1 2 2 PHE HD2 H 1 7.324 0.020 . 1 . . . . A 2 PHE HD2 . 34406 1 18 . 1 1 2 2 PHE HE1 H 1 7.289 0.020 . 1 . . . . A 2 PHE HE1 . 34406 1 19 . 1 1 2 2 PHE HE2 H 1 7.289 0.020 . 1 . . . . A 2 PHE HE2 . 34406 1 20 . 1 1 2 2 PHE HZ H 1 7.211 0.020 . 1 . . . . A 2 PHE HZ . 34406 1 21 . 1 1 2 2 PHE CA C 13 58.903 0.3 . 1 . . . . A 2 PHE CA . 34406 1 22 . 1 1 2 2 PHE CB C 13 39.580 0.3 . 1 . . . . A 2 PHE CB . 34406 1 23 . 1 1 2 2 PHE CD1 C 13 131.527 0.3 . 1 . . . . A 2 PHE CD1 . 34406 1 24 . 1 1 2 2 PHE CE1 C 13 130.754 0.3 . 1 . . . . A 2 PHE CE1 . 34406 1 25 . 1 1 2 2 PHE CZ C 13 129.091 0.3 . 1 . . . . A 2 PHE CZ . 34406 1 26 . 1 1 2 2 PHE N N 15 123.415 0.3 . 1 . . . . A 2 PHE N . 34406 1 27 . 1 1 3 3 LYS H H 1 8.358 0.020 . 1 . . . . A 3 LYS H . 34406 1 28 . 1 1 3 3 LYS HA H 1 4.240 0.020 . 1 . . . . A 3 LYS HA . 34406 1 29 . 1 1 3 3 LYS HB2 H 1 1.792 0.020 . 2 . . . . A 3 LYS HB2 . 34406 1 30 . 1 1 3 3 LYS HB3 H 1 1.739 0.020 . 2 . . . . A 3 LYS HB3 . 34406 1 31 . 1 1 3 3 LYS HG2 H 1 1.363 0.020 . 2 . . . . A 3 LYS HG2 . 34406 1 32 . 1 1 3 3 LYS HG3 H 1 1.431 0.020 . 2 . . . . A 3 LYS HG3 . 34406 1 33 . 1 1 3 3 LYS HD2 H 1 1.727 0.020 . 1 . . . . A 3 LYS HD2 . 34406 1 34 . 1 1 3 3 LYS HD3 H 1 1.727 0.020 . 1 . . . . A 3 LYS HD3 . 34406 1 35 . 1 1 3 3 LYS HE2 H 1 3.161 0.020 . 1 . . . . A 3 LYS HE2 . 34406 1 36 . 1 1 3 3 LYS HE3 H 1 3.161 0.020 . 1 . . . . A 3 LYS HE3 . 34406 1 37 . 1 1 3 3 LYS HZ1 H 1 7.701 0.020 . 1 . . . . A 3 LYS HZ1 . 34406 1 38 . 1 1 3 3 LYS HZ2 H 1 7.701 0.020 . 1 . . . . A 3 LYS HZ2 . 34406 1 39 . 1 1 3 3 LYS HZ3 H 1 7.701 0.020 . 1 . . . . A 3 LYS HZ3 . 34406 1 40 . 1 1 3 3 LYS CA C 13 56.457 0.3 . 1 . . . . A 3 LYS CA . 34406 1 41 . 1 1 3 3 LYS CB C 13 32.724 0.3 . 1 . . . . A 3 LYS CB . 34406 1 42 . 1 1 3 3 LYS CG C 13 23.780 0.3 . 1 . . . . A 3 LYS CG . 34406 1 43 . 1 1 3 3 LYS CD C 13 28.990 0.3 . 1 . . . . A 3 LYS CD . 34406 1 44 . 1 1 3 3 LYS CE C 13 41.807 0.3 . 1 . . . . A 3 LYS CE . 34406 1 45 . 1 1 3 3 LYS N N 15 123.503 0.3 . 1 . . . . A 3 LYS N . 34406 1 46 . 1 1 4 4 LYS H H 1 8.097 0.020 . 1 . . . . A 4 LYS H . 34406 1 47 . 1 1 4 4 LYS HA H 1 4.175 0.020 . 1 . . . . A 4 LYS HA . 34406 1 48 . 1 1 4 4 LYS HB2 H 1 1.787 0.020 . 1 . . . . A 4 LYS HB2 . 34406 1 49 . 1 1 4 4 LYS HB3 H 1 1.787 0.020 . 1 . . . . A 4 LYS HB3 . 34406 1 50 . 1 1 4 4 LYS HG2 H 1 1.374 0.020 . 2 . . . . A 4 LYS HG2 . 34406 1 51 . 1 1 4 4 LYS HG3 H 1 1.448 0.020 . 2 . . . . A 4 LYS HG3 . 34406 1 52 . 1 1 4 4 LYS HD2 H 1 1.714 0.020 . 1 . . . . A 4 LYS HD2 . 34406 1 53 . 1 1 4 4 LYS HD3 H 1 1.714 0.020 . 1 . . . . A 4 LYS HD3 . 34406 1 54 . 1 1 4 4 LYS HE2 H 1 2.989 0.020 . 1 . . . . A 4 LYS HE2 . 34406 1 55 . 1 1 4 4 LYS HE3 H 1 2.989 0.020 . 1 . . . . A 4 LYS HE3 . 34406 1 56 . 1 1 4 4 LYS HZ1 H 1 7.685 0.020 . 1 . . . . A 4 LYS HZ1 . 34406 1 57 . 1 1 4 4 LYS HZ2 H 1 7.685 0.020 . 1 . . . . A 4 LYS HZ2 . 34406 1 58 . 1 1 4 4 LYS HZ3 H 1 7.685 0.020 . 1 . . . . A 4 LYS HZ3 . 34406 1 59 . 1 1 4 4 LYS CA C 13 56.844 0.3 . 1 . . . . A 4 LYS CA . 34406 1 60 . 1 1 4 4 LYS CB C 13 33.177 0.3 . 1 . . . . A 4 LYS CB . 34406 1 61 . 1 1 4 4 LYS CG C 13 24.734 0.3 . 1 . . . . A 4 LYS CG . 34406 1 62 . 1 1 4 4 LYS CD C 13 29.029 0.3 . 1 . . . . A 4 LYS CD . 34406 1 63 . 1 1 4 4 LYS CE C 13 41.812 0.3 . 1 . . . . A 4 LYS CE . 34406 1 64 . 1 1 4 4 LYS N N 15 121.117 0.3 . 1 . . . . A 4 LYS N . 34406 1 65 . 1 1 5 5 VAL H H 1 8.033 0.020 . 1 . . . . A 5 VAL H . 34406 1 66 . 1 1 5 5 VAL HA H 1 3.960 0.020 . 1 . . . . A 5 VAL HA . 34406 1 67 . 1 1 5 5 VAL HB H 1 1.876 0.020 . 1 . . . . A 5 VAL HB . 34406 1 68 . 1 1 5 5 VAL HG11 H 1 0.863 0.020 . 2 . . . . A 5 VAL HG11 . 34406 1 69 . 1 1 5 5 VAL HG12 H 1 0.863 0.020 . 2 . . . . A 5 VAL HG12 . 34406 1 70 . 1 1 5 5 VAL HG13 H 1 0.863 0.020 . 2 . . . . A 5 VAL HG13 . 34406 1 71 . 1 1 5 5 VAL HG21 H 1 0.637 0.020 . 2 . . . . A 5 VAL HG21 . 34406 1 72 . 1 1 5 5 VAL HG22 H 1 0.637 0.020 . 2 . . . . A 5 VAL HG22 . 34406 1 73 . 1 1 5 5 VAL HG23 H 1 0.637 0.020 . 2 . . . . A 5 VAL HG23 . 34406 1 74 . 1 1 5 5 VAL CA C 13 62.453 0.3 . 1 . . . . A 5 VAL CA . 34406 1 75 . 1 1 5 5 VAL CB C 13 33.007 0.3 . 1 . . . . A 5 VAL CB . 34406 1 76 . 1 1 5 5 VAL CG1 C 13 20.741 0.3 . 1 . . . . A 5 VAL CG1 . 34406 1 77 . 1 1 5 5 VAL CG2 C 13 20.817 0.3 . 1 . . . . A 5 VAL CG2 . 34406 1 78 . 1 1 5 5 VAL N N 15 120.607 0.3 . 1 . . . . A 5 VAL N . 34406 1 79 . 1 1 6 6 ILE H H 1 8.170 0.020 . 1 . . . . A 6 ILE H . 34406 1 80 . 1 1 6 6 ILE HA H 1 4.152 0.020 . 1 . . . . A 6 ILE HA . 34406 1 81 . 1 1 6 6 ILE HB H 1 1.938 0.020 . 1 . . . . A 6 ILE HB . 34406 1 82 . 1 1 6 6 ILE HG12 H 1 1.454 0.020 . 2 . . . . A 6 ILE HG12 . 34406 1 83 . 1 1 6 6 ILE HG13 H 1 1.189 0.020 . 2 . . . . A 6 ILE HG13 . 34406 1 84 . 1 1 6 6 ILE HG21 H 1 0.873 0.020 . 1 . . . . A 6 ILE HG21 . 34406 1 85 . 1 1 6 6 ILE HG22 H 1 0.873 0.020 . 1 . . . . A 6 ILE HG22 . 34406 1 86 . 1 1 6 6 ILE HG23 H 1 0.873 0.020 . 1 . . . . A 6 ILE HG23 . 34406 1 87 . 1 1 6 6 ILE HD11 H 1 0.838 0.020 . 1 . . . . A 6 ILE HD11 . 34406 1 88 . 1 1 6 6 ILE HD12 H 1 0.838 0.020 . 1 . . . . A 6 ILE HD12 . 34406 1 89 . 1 1 6 6 ILE HD13 H 1 0.838 0.020 . 1 . . . . A 6 ILE HD13 . 34406 1 90 . 1 1 6 6 ILE CA C 13 61.123 0.3 . 1 . . . . A 6 ILE CA . 34406 1 91 . 1 1 6 6 ILE CB C 13 37.469 0.3 . 1 . . . . A 6 ILE CB . 34406 1 92 . 1 1 6 6 ILE CG1 C 13 27.143 0.3 . 1 . . . . A 6 ILE CG1 . 34406 1 93 . 1 1 6 6 ILE CG2 C 13 17.614 0.3 . 1 . . . . A 6 ILE CG2 . 34406 1 94 . 1 1 6 6 ILE CD1 C 13 12.546 0.3 . 1 . . . . A 6 ILE CD1 . 34406 1 95 . 1 1 6 6 ILE N N 15 123.761 0.3 . 1 . . . . A 6 ILE N . 34406 1 96 . 1 1 7 7 TRP H H 1 7.947 0.020 . 1 . . . . A 7 TRP H . 34406 1 97 . 1 1 7 7 TRP HA H 1 4.454 0.020 . 1 . . . . A 7 TRP HA . 34406 1 98 . 1 1 7 7 TRP HB2 H 1 3.305 0.020 . 1 . . . . A 7 TRP HB2 . 34406 1 99 . 1 1 7 7 TRP HB3 H 1 3.305 0.020 . 1 . . . . A 7 TRP HB3 . 34406 1 100 . 1 1 7 7 TRP HD1 H 1 7.366 0.020 . 1 . . . . A 7 TRP HD1 . 34406 1 101 . 1 1 7 7 TRP HE1 H 1 10.610 0.020 . 1 . . . . A 7 TRP HE1 . 34406 1 102 . 1 1 7 7 TRP HE3 H 1 7.517 0.020 . 1 . . . . A 7 TRP HE3 . 34406 1 103 . 1 1 7 7 TRP HZ2 H 1 7.485 0.020 . 1 . . . . A 7 TRP HZ2 . 34406 1 104 . 1 1 7 7 TRP HZ3 H 1 6.981 0.020 . 1 . . . . A 7 TRP HZ3 . 34406 1 105 . 1 1 7 7 TRP HH2 H 1 7.136 0.020 . 1 . . . . A 7 TRP HH2 . 34406 1 106 . 1 1 7 7 TRP CA C 13 58.826 0.3 . 1 . . . . A 7 TRP CA . 34406 1 107 . 1 1 7 7 TRP CB C 13 29.256 0.3 . 1 . . . . A 7 TRP CB . 34406 1 108 . 1 1 7 7 TRP CD1 C 13 127.048 0.3 . 1 . . . . A 7 TRP CD1 . 34406 1 109 . 1 1 7 7 TRP CE3 C 13 120.072 0.3 . 1 . . . . A 7 TRP CE3 . 34406 1 110 . 1 1 7 7 TRP CZ2 C 13 114.336 0.3 . 1 . . . . A 7 TRP CZ2 . 34406 1 111 . 1 1 7 7 TRP CZ3 C 13 121.184 0.3 . 1 . . . . A 7 TRP CZ3 . 34406 1 112 . 1 1 7 7 TRP CH2 C 13 123.728 0.3 . 1 . . . . A 7 TRP CH2 . 34406 1 113 . 1 1 7 7 TRP N N 15 123.696 0.3 . 1 . . . . A 7 TRP N . 34406 1 114 . 1 1 7 7 TRP NE1 N 15 130.513 0.3 . 1 . . . . A 7 TRP NE1 . 34406 1 115 . 1 1 8 8 LYS H H 1 7.989 0.020 . 1 . . . . A 8 LYS H . 34406 1 116 . 1 1 8 8 LYS HA H 1 4.017 0.020 . 1 . . . . A 8 LYS HA . 34406 1 117 . 1 1 8 8 LYS HB2 H 1 1.749 0.020 . 1 . . . . A 8 LYS HB2 . 34406 1 118 . 1 1 8 8 LYS HB3 H 1 1.749 0.020 . 1 . . . . A 8 LYS HB3 . 34406 1 119 . 1 1 8 8 LYS HG2 H 1 1.198 0.020 . 1 . . . . A 8 LYS HG2 . 34406 1 120 . 1 1 8 8 LYS HG3 H 1 1.198 0.020 . 1 . . . . A 8 LYS HG3 . 34406 1 121 . 1 1 8 8 LYS HD2 H 1 1.667 0.020 . 1 . . . . A 8 LYS HD2 . 34406 1 122 . 1 1 8 8 LYS HD3 H 1 1.667 0.020 . 1 . . . . A 8 LYS HD3 . 34406 1 123 . 1 1 8 8 LYS HE2 H 1 2.922 0.020 . 1 . . . . A 8 LYS HE2 . 34406 1 124 . 1 1 8 8 LYS HE3 H 1 2.922 0.020 . 1 . . . . A 8 LYS HE3 . 34406 1 125 . 1 1 8 8 LYS HZ1 H 1 7.687 0.020 . 1 . . . . A 8 LYS HZ1 . 34406 1 126 . 1 1 8 8 LYS HZ2 H 1 7.687 0.020 . 1 . . . . A 8 LYS HZ2 . 34406 1 127 . 1 1 8 8 LYS HZ3 H 1 7.687 0.020 . 1 . . . . A 8 LYS HZ3 . 34406 1 128 . 1 1 8 8 LYS CA C 13 58.089 0.3 . 1 . . . . A 8 LYS CA . 34406 1 129 . 1 1 8 8 LYS CB C 13 32.266 0.3 . 1 . . . . A 8 LYS CB . 34406 1 130 . 1 1 8 8 LYS CG C 13 24.729 0.3 . 1 . . . . A 8 LYS CG . 34406 1 131 . 1 1 8 8 LYS CD C 13 29.005 0.3 . 1 . . . . A 8 LYS CD . 34406 1 132 . 1 1 8 8 LYS CE C 13 41.818 0.3 . 1 . . . . A 8 LYS CE . 34406 1 133 . 1 1 8 8 LYS N N 15 118.542 0.3 . 1 . . . . A 8 LYS N . 34406 1 134 . 1 1 9 9 SER H H 1 7.915 0.020 . 1 . . . . A 9 SER H . 34406 1 135 . 1 1 9 9 SER HA H 1 4.266 0.020 . 1 . . . . A 9 SER HA . 34406 1 136 . 1 1 9 9 SER HB2 H 1 3.812 0.020 . 1 . . . . A 9 SER HB2 . 34406 1 137 . 1 1 9 9 SER HB3 H 1 3.812 0.020 . 1 . . . . A 9 SER HB3 . 34406 1 138 . 1 1 9 9 SER CA C 13 59.989 0.3 . 1 . . . . A 9 SER CA . 34406 1 139 . 1 1 9 9 SER CB C 13 63.053 0.3 . 1 . . . . A 9 SER CB . 34406 1 140 . 1 1 9 9 SER N N 15 114.268 0.3 . 1 . . . . A 9 SER N . 34406 1 141 . 1 1 10 10 PHE H H 1 7.825 0.020 . 1 . . . . A 10 PHE H . 34406 1 142 . 1 1 10 10 PHE HA H 1 4.530 0.020 . 1 . . . . A 10 PHE HA . 34406 1 143 . 1 1 10 10 PHE HB2 H 1 3.154 0.020 . 1 . . . . A 10 PHE HB2 . 34406 1 144 . 1 1 10 10 PHE HB3 H 1 3.154 0.020 . 1 . . . . A 10 PHE HB3 . 34406 1 145 . 1 1 10 10 PHE HD1 H 1 7.349 0.020 . 1 . . . . A 10 PHE HD1 . 34406 1 146 . 1 1 10 10 PHE HD2 H 1 7.349 0.020 . 1 . . . . A 10 PHE HD2 . 34406 1 147 . 1 1 10 10 PHE HE1 H 1 7.347 0.020 . 1 . . . . A 10 PHE HE1 . 34406 1 148 . 1 1 10 10 PHE HE2 H 1 7.347 0.020 . 1 . . . . A 10 PHE HE2 . 34406 1 149 . 1 1 10 10 PHE HZ H 1 7.246 0.020 . 1 . . . . A 10 PHE HZ . 34406 1 150 . 1 1 10 10 PHE CA C 13 58.856 0.3 . 1 . . . . A 10 PHE CA . 34406 1 151 . 1 1 10 10 PHE CB C 13 39.571 0.3 . 1 . . . . A 10 PHE CB . 34406 1 152 . 1 1 10 10 PHE CD1 C 13 131.633 0.3 . 1 . . . . A 10 PHE CD1 . 34406 1 153 . 1 1 10 10 PHE CE1 C 13 130.939 0.3 . 1 . . . . A 10 PHE CE1 . 34406 1 154 . 1 1 10 10 PHE CZ C 13 129.173 0.3 . 1 . . . . A 10 PHE CZ . 34406 1 155 . 1 1 10 10 PHE N N 15 119.674 0.3 . 1 . . . . A 10 PHE N . 34406 1 156 . 1 1 11 11 LEU H H 1 7.672 0.020 . 1 . . . . A 11 LEU H . 34406 1 157 . 1 1 11 11 LEU HA H 1 4.282 0.020 . 1 . . . . A 11 LEU HA . 34406 1 158 . 1 1 11 11 LEU HB2 H 1 1.718 0.020 . 2 . . . . A 11 LEU HB2 . 34406 1 159 . 1 1 11 11 LEU HB3 H 1 1.682 0.020 . 2 . . . . A 11 LEU HB3 . 34406 1 160 . 1 1 11 11 LEU HG H 1 1.642 0.020 . 1 . . . . A 11 LEU HG . 34406 1 161 . 1 1 11 11 LEU HD11 H 1 0.963 0.020 . 2 . . . . A 11 LEU HD11 . 34406 1 162 . 1 1 11 11 LEU HD12 H 1 0.963 0.020 . 2 . . . . A 11 LEU HD12 . 34406 1 163 . 1 1 11 11 LEU HD13 H 1 0.963 0.020 . 2 . . . . A 11 LEU HD13 . 34406 1 164 . 1 1 11 11 LEU HD21 H 1 0.916 0.020 . 2 . . . . A 11 LEU HD21 . 34406 1 165 . 1 1 11 11 LEU HD22 H 1 0.916 0.020 . 2 . . . . A 11 LEU HD22 . 34406 1 166 . 1 1 11 11 LEU HD23 H 1 0.916 0.020 . 2 . . . . A 11 LEU HD23 . 34406 1 167 . 1 1 11 11 LEU CA C 13 54.643 0.3 . 1 . . . . A 11 LEU CA . 34406 1 168 . 1 1 11 11 LEU CB C 13 42.386 0.3 . 1 . . . . A 11 LEU CB . 34406 1 169 . 1 1 11 11 LEU CG C 13 26.965 0.3 . 1 . . . . A 11 LEU CG . 34406 1 170 . 1 1 11 11 LEU CD1 C 13 25.511 0.3 . 1 . . . . A 11 LEU CD1 . 34406 1 171 . 1 1 11 11 LEU CD2 C 13 25.504 0.3 . 1 . . . . A 11 LEU CD2 . 34406 1 172 . 1 1 11 11 LEU N N 15 117.985 0.3 . 1 . . . . A 11 LEU N . 34406 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 34406 _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 1.882 1.882 0 U 4.742e+05 0.00e+00 - 0 123 123 0 # HB/HB K1 2 1.882 9.026 0 U 2.669e+02 0.00e+00 - 0 123 21 0 # HB K1/H F2 3 1.882 4.023 0 U 3.819e+03 0.00e+00 - 0 123 122 0 # HB/HA K1 4 1.882 1.415 0 U -2.797e+04 0.00e+00 - 0 123 126 0 # HB/HG K1 5 1.882 1.728 0 U 5.359e+03 0.00e+00 - 0 123 125 0 # HB/HD K1 6 1.882 3.022 0 U 2.164e+02 0.00e+00 - 0 123 124 0 # HB/HE K1 7 0.873 0.873 0 U 2.276e+06 0.00e+00 - 0 150 150 0 # HG2/HG2 I6 8 0.873 7.915 0 U 3.120e+03 0.00e+00 - 0 150 19 0 # HG2 I6/H S9 9 0.873 1.189 0 U 1.221e+04 0.00e+00 - 0 150 155 0 # HG2/HG13 I6 10 0.873 8.170 0 U 3.353e+03 0.00e+00 - 0 150 3 0 # HG2/H I6 11 0.873 1.454 0 U 8.805e+03 0.00e+00 - 0 150 153 0 # HG2/HG12 I6 12 0.873 4.152 0 U 1.163e+04 0.00e+00 - 0 150 38 0 # HG2/HA I6 13 0.873 1.938 0 U 1.727e+04 0.00e+00 - 0 150 103 0 # HG2/HB I6 14 0.873 0.838 0 U -1.341e+06 0.00e+00 - 0 150 151 0 # HG2/HD1 I6 15 0.873 7.947 0 U 2.597e+03 0.00e+00 - 0 150 5 0 # HG2 I6/H W7 16 7.915 0.873 0 U 5.088e+03 0.00e+00 - 0 19 150 0 # H S9/HG2 I6 17 7.915 7.915 0 U 3.157e+05 0.00e+00 - 0 19 19 0 # H/H S9 18 7.915 1.667 0 U 2.692e+03 0.00e+00 - 0 19 78 0 # H S9/HD K8 19 7.915 7.825 0 U 1.103e+04 0.00e+00 - 0 19 13 0 # H S9/H F10 20 7.915 1.749 0 U 2.983e+03 0.00e+00 - 0 19 77 0 # H S9/HB K8 21 7.915 3.812 0 U 7.853e+03 0.00e+00 - 0 19 31 0 # H/HB S9 22 7.915 4.017 0 U 6.596e+03 0.00e+00 - 0 19 74 0 # H S9/HA K8 23 7.915 4.266 0 U 7.992e+03 0.00e+00 - 0 19 30 0 # H/HA S9 24 7.915 1.198 0 U 1.760e+03 0.00e+00 - 0 19 80 0 # H S9/HG K8 25 7.246 7.246 0 U 1.068e+06 0.00e+00 - 0 128 128 0 # HZ/HZ F10 26 7.246 7.825 0 U 5.269e+02 0.00e+00 - 0 128 13 0 # HZ/H F10 27 7.246 7.349 0 U 4.029e+04 0.00e+00 - 0 128 132 0 # HZ/HD F10 28 7.246 3.154 0 U 1.270e+03 0.00e+00 - 0 128 28 0 # HZ/HB F10 29 7.246 7.347 0 U -2.468e+04 0.00e+00 - 0 128 130 0 # HZ/HE F10 30 7.246 4.530 0 U 1.103e+03 0.00e+00 - 0 128 26 0 # HZ/HA F10 31 0.863 0.863 0 U 1.806e+06 0.00e+00 - 0 69 69 0 # HG1/HG1 V5 32 0.863 8.033 0 U 1.005e+04 0.00e+00 - 0 69 9 0 # HG1/H V5 33 0.863 1.876 0 U 1.743e+04 0.00e+00 - 0 69 68 0 # HG1/HB V5 34 0.863 8.170 0 U 9.553e+02 0.00e+00 - 0 69 3 0 # HG1 V5/H I6 35 0.863 3.960 0 U 1.011e+04 0.00e+00 - 0 69 67 0 # HG1/HA V5 36 0.863 0.637 0 U 2.586e+04 0.00e+00 - 0 69 70 0 # HG1/HG2 V5 37 1.667 7.915 0 U 1.229e+03 0.00e+00 - 0 78 19 0 # HD K8/H S9 38 1.667 1.667 0 U 3.146e+05 0.00e+00 - 0 78 78 0 # HD/HD K8 39 1.667 1.749 0 U 1.184e+05 0.00e+00 - 0 78 77 0 # HD/HB K8 40 1.667 2.922 0 U 2.044e+03 0.00e+00 - 0 78 75 0 # HD/HE K8 41 1.667 4.017 0 U 9.274e+03 0.00e+00 - 0 78 74 0 # HD/HA K8 42 1.667 7.687 0 U 1.050e+03 0.00e+00 - 0 78 157 0 # HD/HZ K8 43 1.667 7.989 0 U 4.597e+03 0.00e+00 - 0 78 15 0 # HD/H K8 44 1.667 1.198 0 U -1.898e+03 0.00e+00 - 0 78 80 0 # HD/HG K8 45 1.189 0.873 0 U 3.921e+03 0.00e+00 - 0 155 150 0 # HG13/HG2 I6 46 1.189 1.189 0 U -5.310e+05 0.00e+00 - 0 155 155 0 # HG13/HG13 I6 47 1.189 8.170 0 U 2.548e+03 0.00e+00 - 0 155 3 0 # HG13/H I6 48 1.189 1.454 0 U 3.616e+04 0.00e+00 - 0 155 153 0 # HG13/HG12 I6 49 1.189 4.152 0 U 2.253e+03 0.00e+00 - 0 155 38 0 # HG13/HA I6 50 1.189 1.938 0 U 4.950e+03 0.00e+00 - 0 155 103 0 # HG13/HB I6 51 1.189 0.838 0 U 3.694e+03 0.00e+00 - 0 155 151 0 # HG13/HD1 I6 52 1.431 1.431 0 U 5.188e+05 0.00e+00 - 0 45 45 0 # HG3/HG3 K3 53 1.431 1.363 0 U 2.415e+04 0.00e+00 - 0 45 44 0 # HG3/HG2 K3 54 1.431 4.240 0 U 1.586e+03 0.00e+00 - 0 45 41 0 # HG3/HA K3 55 1.431 1.727 0 U 3.330e+04 0.00e+00 - 0 45 43 0 # HG3/HD K3 56 1.431 7.701 0 U 4.120e+01 0.00e+00 - 0 45 158 0 # HG3/HZ K3 57 1.431 3.161 0 U 1.990e+02 0.00e+00 - 0 45 42 0 # HG3/HE K3 58 1.431 1.739 0 U -2.923e+04 0.00e+00 - 0 45 47 0 # HG3/HB3 K3 59 1.431 8.358 0 U 1.497e+03 0.00e+00 - 0 45 1 0 # HG3/H K3 60 1.431 1.792 0 U 3.931e+03 0.00e+00 - 0 45 46 0 # HG3/HB2 K3 61 9.026 1.882 0 U 1.944e+03 0.00e+00 - 0 21 123 0 # H F2/HB K1 62 9.026 9.026 0 U 1.817e+04 0.00e+00 - 0 21 21 0 # H/H F2 63 9.026 4.023 0 U 6.010e+03 0.00e+00 - 0 21 122 0 # H F2/HA K1 64 9.026 7.211 0 U 1.471e+01 0.00e+00 - 0 21 139 0 # H/HZ F2 65 9.026 3.155 0 U 1.079e+03 0.00e+00 - 0 21 84 0 # H/HB3 F2 66 9.026 3.119 0 U 3.138e+03 0.00e+00 - 0 21 83 0 # H/HB2 F2 67 9.026 7.324 0 U 7.817e+02 0.00e+00 - 0 21 137 0 # H/HD F2 68 9.026 4.639 0 U 2.001e+03 0.00e+00 - 0 21 82 0 # H/HA F2 69 9.026 7.289 0 U -2.176e+02 0.00e+00 - 0 21 136 0 # H/HE F2 70 0.963 0.963 0 U 2.265e+06 0.00e+00 - 0 85 85 0 # HD1/HD1 L11 71 0.963 4.282 0 U 1.330e+03 0.00e+00 - 0 85 33 0 # HD1/HA L11 72 0.963 7.672 0 U 1.018e+03 0.00e+00 - 0 85 17 0 # HD1/H L11 73 0.963 1.718 0 U 5.408e+03 0.00e+00 - 0 85 37 0 # HD1/HB2 L11 74 0.963 1.682 0 U 1.163e+04 0.00e+00 - 0 85 156 0 # HD1/HB3 L11 75 0.963 0.916 0 U -3.962e+05 0.00e+00 - 0 85 86 0 # HD1/HD2 L11 76 0.963 1.642 0 U 4.239e+03 0.00e+00 - 0 85 35 0 # HD1/HG L11 77 1.374 1.374 0 U 3.228e+05 0.00e+00 - 0 52 52 0 # HG2/HG2 K4 78 1.374 8.033 0 U 4.176e+02 0.00e+00 - 0 52 9 0 # HG2 K4/H V5 79 1.374 1.448 0 U 6.054e+04 0.00e+00 - 0 52 73 0 # HG2/HG3 K4 80 1.374 7.685 0 U -8.121e+01 0.00e+00 - 0 52 159 0 # HG2/HZ K4 81 1.374 1.787 0 U 2.183e+02 0.00e+00 - 0 52 49 0 # HG2/HB K4 82 1.374 1.714 0 U 6.569e+03 0.00e+00 - 0 52 72 0 # HG2/HD K4 83 1.374 4.175 0 U 1.478e+03 0.00e+00 - 0 52 48 0 # HG2/HA K4 84 1.374 8.097 0 U 1.194e+03 0.00e+00 - 0 52 7 0 # HG2/H K4 85 1.374 2.989 0 U 2.246e+03 0.00e+00 - 0 52 71 0 # HG2/HE K4 86 4.282 0.963 0 U 1.426e+01 0.00e+00 - 0 33 85 0 # HA/HD1 L11 87 4.282 4.282 0 U 3.529e+04 0.00e+00 - 0 33 33 0 # HA/HA L11 88 4.282 7.672 0 U 4.787e+02 0.00e+00 - 0 33 17 0 # HA/H L11 89 4.282 7.136 0 U 1.814e+02 0.00e+00 - 0 33 147 0 # HA L11/HH2 W7 90 4.282 1.718 0 U 1.667e+03 0.00e+00 - 0 33 37 0 # HA/HB2 L11 91 4.282 1.682 0 U -3.677e+02 0.00e+00 - 0 33 156 0 # HA/HB3 L11 92 4.282 0.916 0 U 7.115e+02 0.00e+00 - 0 33 86 0 # HA/HD2 L11 93 4.282 1.642 0 U 5.262e+02 0.00e+00 - 0 33 35 0 # HA/HG L11 94 8.033 0.863 0 U 1.066e+04 0.00e+00 - 0 9 69 0 # H/HG1 V5 95 8.033 1.374 0 U 9.742e+02 0.00e+00 - 0 9 52 0 # H V5/HG2 K4 96 8.033 8.033 0 U 2.885e+05 0.00e+00 - 0 9 9 0 # H/H V5 97 8.033 1.876 0 U 1.008e+04 0.00e+00 - 0 9 68 0 # H/HB V5 98 8.033 1.448 0 U 1.330e+03 0.00e+00 - 0 9 73 0 # H V5/HG3 K4 99 8.033 1.787 0 U 3.688e+03 0.00e+00 - 0 9 49 0 # H V5/HB K4 100 8.033 3.960 0 U 5.803e+03 0.00e+00 - 0 9 67 0 # H/HA V5 101 8.033 4.175 0 U 1.952e+04 0.00e+00 - 0 9 48 0 # H V5/HA K4 102 8.033 0.637 0 U 3.575e+03 0.00e+00 - 0 9 70 0 # H/HG2 V5 103 7.825 7.915 0 U 1.027e+04 0.00e+00 - 0 13 19 0 # H F10/H S9 104 7.825 7.246 0 U 3.728e+02 0.00e+00 - 0 13 128 0 # H/HZ F10 105 7.825 7.825 0 U 2.961e+05 0.00e+00 - 0 13 13 0 # H/H F10 106 7.825 7.349 0 U 1.724e+02 0.00e+00 - 0 13 132 0 # H/HD F10 107 7.825 7.672 0 U 9.863e+03 0.00e+00 - 0 13 17 0 # H F10/H L11 108 7.825 3.812 0 U 2.991e+03 0.00e+00 - 0 13 31 0 # H F10/HB S9 109 7.825 3.154 0 U 1.232e+04 0.00e+00 - 0 13 28 0 # H/HB F10 110 7.825 7.347 0 U 1.492e+02 0.00e+00 - 0 13 130 0 # H/HE F10 111 7.825 4.266 0 U 6.367e+03 0.00e+00 - 0 13 30 0 # H F10/HA S9 112 7.825 4.530 0 U 7.057e+03 0.00e+00 - 0 13 26 0 # H/HA F10 113 4.023 1.882 0 U -1.227e+03 0.00e+00 - 0 122 123 0 # HA/HB K1 114 4.023 9.026 0 U 5.882e+02 0.00e+00 - 0 122 21 0 # HA K1/H F2 115 4.023 4.023 0 U 1.640e+05 0.00e+00 - 0 122 122 0 # HA/HA K1 116 4.023 1.415 0 U 8.774e+02 0.00e+00 - 0 122 126 0 # HA/HG K1 117 4.023 1.728 0 U 6.551e+02 0.00e+00 - 0 122 125 0 # HA/HD K1 118 4.023 3.022 0 U -3.817e+01 0.00e+00 - 0 122 124 0 # HA/HE K1 119 7.211 9.026 0 U -5.313e+01 0.00e+00 - 0 139 21 0 # HZ/H F2 120 7.211 7.211 0 U 1.461e+05 0.00e+00 - 0 139 139 0 # HZ/HZ F2 121 7.211 3.155 0 U -1.307e+02 0.00e+00 - 0 139 84 0 # HZ/HB3 F2 122 7.211 3.119 0 U 8.314e+01 0.00e+00 - 0 139 83 0 # HZ/HB2 F2 123 7.211 7.324 0 U -1.898e+04 0.00e+00 - 0 139 137 0 # HZ/HD F2 124 7.211 4.639 0 U 1.489e+01 0.00e+00 - 0 139 82 0 # HZ/HA F2 125 7.211 7.289 0 U 1.211e+04 0.00e+00 - 0 139 136 0 # HZ/HE F2 126 6.981 6.981 0 U 7.393e+04 0.00e+00 - 0 149 149 0 # HZ3/HZ3 W7 127 6.981 7.517 0 U -3.124e+03 0.00e+00 - 0 149 143 0 # HZ3/HE3 W7 128 6.981 3.305 0 U 9.312e+01 0.00e+00 - 0 149 32 0 # HZ3/HB W7 129 6.981 7.136 0 U 3.645e+03 0.00e+00 - 0 149 147 0 # HZ3/HH2 W7 130 6.981 7.485 0 U 8.965e+03 0.00e+00 - 0 149 141 0 # HZ3/HZ2 W7 131 6.981 10.610 0 U 0.000e+00 0.00e+00 - 0 149 23 0 # HZ3/HE1 W7 132 6.981 4.454 0 U 2.038e+02 0.00e+00 - 0 149 29 0 # HZ3/HA W7 133 6.981 7.366 0 U -6.512e+01 0.00e+00 - 0 149 145 0 # HZ3/HD1 W7 134 6.981 7.947 0 U -1.078e+02 0.00e+00 - 0 149 5 0 # HZ3/H W7 135 1.876 0.863 0 U 1.005e+04 0.00e+00 - 0 68 69 0 # HB/HG1 V5 136 1.876 8.033 0 U 6.566e+03 0.00e+00 - 0 68 9 0 # HB/H V5 137 1.876 1.876 0 U 4.048e+05 0.00e+00 - 0 68 68 0 # HB/HB V5 138 1.876 8.170 0 U 1.882e+03 0.00e+00 - 0 68 3 0 # HB V5/H I6 139 1.876 3.960 0 U 3.919e+03 0.00e+00 - 0 68 67 0 # HB/HA V5 140 1.876 0.637 0 U 2.844e+03 0.00e+00 - 0 68 70 0 # HB/HG2 V5 141 1.749 7.915 0 U 1.582e+03 0.00e+00 - 0 77 19 0 # HB K8/H S9 142 1.749 1.667 0 U 1.716e+05 0.00e+00 - 0 77 78 0 # HB/HD K8 143 1.749 1.749 0 U 2.412e+06 0.00e+00 - 0 77 77 0 # HB/HB K8 144 1.749 2.922 0 U 7.892e+02 0.00e+00 - 0 77 75 0 # HB/HE K8 145 1.749 4.017 0 U 5.112e+03 0.00e+00 - 0 77 74 0 # HB/HA K8 146 1.749 7.687 0 U 1.722e+03 0.00e+00 - 0 77 157 0 # HB/HZ K8 147 1.749 7.989 0 U 3.369e+03 0.00e+00 - 0 77 15 0 # HB/H K8 148 1.749 1.198 0 U -2.865e+03 0.00e+00 - 0 77 80 0 # HB/HG K8 149 1.363 1.431 0 U 4.381e+04 0.00e+00 - 0 44 45 0 # HG2/HG3 K3 150 1.363 1.363 0 U 2.478e+05 0.00e+00 - 0 44 44 0 # HG2/HG2 K3 151 1.363 4.240 0 U 1.581e+03 0.00e+00 - 0 44 41 0 # HG2/HA K3 152 1.363 1.727 0 U -2.029e+03 0.00e+00 - 0 44 43 0 # HG2/HD K3 153 1.363 7.701 0 U 5.235e+01 0.00e+00 - 0 44 158 0 # HG2/HZ K3 154 1.363 3.161 0 U -9.299e+01 0.00e+00 - 0 44 42 0 # HG2/HE K3 155 1.363 1.739 0 U -3.686e+03 0.00e+00 - 0 44 47 0 # HG2/HB3 K3 156 1.363 8.358 0 U 9.592e+02 0.00e+00 - 0 44 1 0 # HG2/H K3 157 1.363 1.792 0 U 1.526e+03 0.00e+00 - 0 44 46 0 # HG2/HB2 K3 158 8.170 0.873 0 U -2.235e+03 0.00e+00 - 0 3 150 0 # H/HG2 I6 159 8.170 0.863 0 U 8.518e+03 0.00e+00 - 0 3 69 0 # H I6/HG1 V5 160 8.170 1.189 0 U 4.212e+03 0.00e+00 - 0 3 155 0 # H/HG13 I6 161 8.170 1.876 0 U 2.047e+03 0.00e+00 - 0 3 68 0 # H I6/HB V5 162 8.170 8.170 0 U 2.114e+05 0.00e+00 - 0 3 3 0 # H/H I6 163 8.170 3.960 0 U 1.852e+04 0.00e+00 - 0 3 67 0 # H I6/HA V5 164 8.170 1.454 0 U 4.249e+03 0.00e+00 - 0 3 153 0 # H/HG12 I6 165 8.170 4.152 0 U 4.974e+03 0.00e+00 - 0 3 38 0 # H/HA I6 166 8.170 1.938 0 U 8.602e+03 0.00e+00 - 0 3 103 0 # H/HB I6 167 8.170 0.838 0 U -2.586e+03 0.00e+00 - 0 3 151 0 # H/HD1 I6 168 8.170 0.637 0 U 4.319e+03 0.00e+00 - 0 3 70 0 # H I6/HG2 V5 169 8.170 7.947 0 U 4.245e+03 0.00e+00 - 0 3 5 0 # H I6/H W7 170 7.349 7.246 0 U -3.068e+05 0.00e+00 - 0 132 128 0 # HD/HZ F10 171 7.349 7.825 0 U -4.802e+02 0.00e+00 - 0 132 13 0 # HD/H F10 172 7.349 7.349 0 U -4.161e+07 0.00e+00 - 0 132 132 0 # HD/HD F10 173 7.349 3.154 0 U 4.778e+03 0.00e+00 - 0 132 28 0 # HD/HB F10 174 7.349 7.347 0 U 4.018e+07 0.00e+00 - 0 132 130 0 # HD/HE F10 175 7.349 4.530 0 U -2.887e+03 0.00e+00 - 0 132 26 0 # HD/HA F10 176 1.448 1.374 0 U 5.360e+04 0.00e+00 - 0 73 52 0 # HG3/HG2 K4 177 1.448 8.033 0 U 6.087e+02 0.00e+00 - 0 73 9 0 # HG3 K4/H V5 178 1.448 1.448 0 U 4.986e+04 0.00e+00 - 0 73 73 0 # HG3/HG3 K4 179 1.448 7.685 0 U -1.041e+02 0.00e+00 - 0 73 159 0 # HG3/HZ K4 180 1.448 1.787 0 U 6.127e+03 0.00e+00 - 0 73 49 0 # HG3/HB K4 181 1.448 1.714 0 U 2.408e+04 0.00e+00 - 0 73 72 0 # HG3/HD K4 182 1.448 4.175 0 U 1.933e+03 0.00e+00 - 0 73 48 0 # HG3/HA K4 183 1.448 8.097 0 U 1.490e+03 0.00e+00 - 0 73 7 0 # HG3/H K4 184 1.448 2.989 0 U 2.231e+03 0.00e+00 - 0 73 71 0 # HG3/HE K4 185 3.155 9.026 0 U 5.231e+02 0.00e+00 - 0 84 21 0 # HB3/H F2 186 3.155 7.211 0 U -8.206e+02 0.00e+00 - 0 84 139 0 # HB3/HZ F2 187 3.155 3.155 0 U 2.986e+06 0.00e+00 - 0 84 84 0 # HB3/HB3 F2 188 3.155 3.119 0 U 4.194e+04 0.00e+00 - 0 84 83 0 # HB3/HB2 F2 189 3.155 7.324 0 U 2.973e+04 0.00e+00 - 0 84 137 0 # HB3/HD F2 190 3.155 4.639 0 U 3.979e+03 0.00e+00 - 0 84 82 0 # HB3/HA F2 191 3.155 7.289 0 U -7.591e+03 0.00e+00 - 0 84 136 0 # HB3/HE F2 192 3.155 8.358 0 U 1.445e+03 0.00e+00 - 0 84 1 0 # HB3 F2/H K3 193 7.517 6.981 0 U 8.721e+02 0.00e+00 - 0 143 149 0 # HE3/HZ3 W7 194 7.517 7.517 0 U 5.786e+04 0.00e+00 - 0 143 143 0 # HE3/HE3 W7 195 7.517 3.305 0 U 3.539e+02 0.00e+00 - 0 143 32 0 # HE3/HB W7 196 7.517 7.136 0 U 1.000e+03 0.00e+00 - 0 143 147 0 # HE3/HH2 W7 197 7.517 7.485 0 U -1.648e+04 0.00e+00 - 0 143 141 0 # HE3/HZ2 W7 198 7.517 10.610 0 U 0.000e+00 0.00e+00 - 0 143 23 0 # HE3/HE1 W7 199 7.517 4.454 0 U 1.831e+02 0.00e+00 - 0 143 29 0 # HE3/HA W7 200 7.517 7.366 0 U 2.194e+01 0.00e+00 - 0 143 145 0 # HE3/HD1 W7 201 7.517 7.947 0 U 1.058e+02 0.00e+00 - 0 143 5 0 # HE3/H W7 202 7.685 1.374 0 U 8.176e+01 0.00e+00 - 0 159 52 0 # HZ/HG2 K4 203 7.685 1.448 0 U 6.524e+01 0.00e+00 - 0 159 73 0 # HZ/HG3 K4 204 7.685 7.685 0 U -2.444e+05 0.00e+00 - 0 159 159 0 # HZ/HZ K4 205 7.685 1.787 0 U 1.070e+02 0.00e+00 - 0 159 49 0 # HZ/HB K4 206 7.685 1.714 0 U -1.181e+03 0.00e+00 - 0 159 72 0 # HZ/HD K4 207 7.685 4.175 0 U 2.673e+02 0.00e+00 - 0 159 48 0 # HZ/HA K4 208 7.685 8.097 0 U -3.519e+01 0.00e+00 - 0 159 7 0 # HZ/H K4 209 7.685 2.989 0 U 1.765e+02 0.00e+00 - 0 159 71 0 # HZ/HE K4 210 1.787 1.374 0 U 1.083e+04 0.00e+00 - 0 49 52 0 # HB/HG2 K4 211 1.787 8.033 0 U 2.087e+03 0.00e+00 - 0 49 9 0 # HB K4/H V5 212 1.787 1.448 0 U 5.339e+03 0.00e+00 - 0 49 73 0 # HB/HG3 K4 213 1.787 7.685 0 U 2.599e+02 0.00e+00 - 0 49 159 0 # HB/HZ K4 214 1.787 1.787 0 U 1.101e+05 0.00e+00 - 0 49 49 0 # HB/HB K4 215 1.787 1.714 0 U 3.523e+04 0.00e+00 - 0 49 72 0 # HB/HD K4 216 1.787 4.175 0 U 5.984e+03 0.00e+00 - 0 49 48 0 # HB/HA K4 217 1.787 8.097 0 U 7.311e+03 0.00e+00 - 0 49 7 0 # HB/H K4 218 1.787 2.989 0 U 1.434e+03 0.00e+00 - 0 49 71 0 # HB/HE K4 219 3.305 6.981 0 U 1.401e+02 0.00e+00 - 0 32 149 0 # HB/HZ3 W7 220 3.305 7.517 0 U -2.968e+03 0.00e+00 - 0 32 143 0 # HB/HE3 W7 221 3.305 3.305 0 U 3.013e+05 0.00e+00 - 0 32 32 0 # HB/HB W7 222 3.305 7.136 0 U 5.793e+01 0.00e+00 - 0 32 147 0 # HB/HH2 W7 223 3.305 7.485 0 U 7.875e+03 0.00e+00 - 0 32 141 0 # HB/HZ2 W7 224 3.305 7.989 0 U 2.353e+03 0.00e+00 - 0 32 15 0 # HB W7/H K8 225 3.305 10.610 0 U 0.000e+00 0.00e+00 - 0 32 23 0 # HB/HE1 W7 226 3.305 4.454 0 U 1.514e+04 0.00e+00 - 0 32 29 0 # HB/HA W7 227 3.305 7.366 0 U 5.089e+03 0.00e+00 - 0 32 145 0 # HB/HD1 W7 228 3.305 7.947 0 U 8.582e+03 0.00e+00 - 0 32 5 0 # HB/H W7 229 0.633 7.947 0 U 1.291e+03 0.00e+00 - 0 98 5 0 # HD1/H W7 230 4.240 1.431 0 U 1.891e+02 0.00e+00 - 0 41 45 0 # HA/HG3 K3 231 4.240 1.363 0 U 1.665e+02 0.00e+00 - 0 41 44 0 # HA/HG2 K3 232 4.240 4.240 0 U 3.770e+04 0.00e+00 - 0 41 41 0 # HA/HA K3 233 4.240 1.727 0 U -2.121e+02 0.00e+00 - 0 41 43 0 # HA/HD K3 234 4.240 7.701 0 U -4.245e+01 0.00e+00 - 0 41 158 0 # HA/HZ K3 235 4.240 8.097 0 U 1.350e+03 0.00e+00 - 0 41 7 0 # HA K3/H K4 236 4.240 3.161 0 U -3.468e+01 0.00e+00 - 0 41 42 0 # HA/HE K3 237 4.240 1.739 0 U 2.124e+03 0.00e+00 - 0 41 47 0 # HA/HB3 K3 238 4.240 8.358 0 U 4.339e+02 0.00e+00 - 0 41 1 0 # HA/H K3 239 4.240 1.792 0 U 6.004e+02 0.00e+00 - 0 41 46 0 # HA/HB2 K3 240 7.672 0.963 0 U 1.096e+03 0.00e+00 - 0 17 85 0 # H/HD1 L11 241 7.672 4.282 0 U 7.974e+03 0.00e+00 - 0 17 33 0 # H/HA L11 242 7.672 7.825 0 U 9.266e+03 0.00e+00 - 0 17 13 0 # H L11/H F10 243 7.672 7.672 0 U 4.106e+05 0.00e+00 - 0 17 17 0 # H/H L11 244 7.672 3.154 0 U 3.030e+03 0.00e+00 - 0 17 28 0 # H L11/HB F10 245 7.672 1.718 0 U 1.001e+04 0.00e+00 - 0 17 37 0 # H/HB2 L11 246 7.672 4.530 0 U 3.546e+03 0.00e+00 - 0 17 26 0 # H L11/HA F10 247 7.672 1.682 0 U 3.753e+03 0.00e+00 - 0 17 156 0 # H/HB3 L11 248 7.672 0.916 0 U 1.897e+03 0.00e+00 - 0 17 86 0 # H/HD2 L11 249 7.672 1.642 0 U 3.290e+03 0.00e+00 - 0 17 35 0 # H/HG L11 250 1.415 1.882 0 U -2.058e+04 0.00e+00 - 0 126 123 0 # HG/HB K1 251 1.415 4.023 0 U 8.574e+02 0.00e+00 - 0 126 122 0 # HG/HA K1 252 1.415 1.415 0 U 6.356e+05 0.00e+00 - 0 126 126 0 # HG/HG K1 253 1.415 1.728 0 U 8.440e+03 0.00e+00 - 0 126 125 0 # HG/HD K1 254 1.415 3.022 0 U 3.789e+02 0.00e+00 - 0 126 124 0 # HG/HE K1 255 3.960 0.863 0 U 3.243e+03 0.00e+00 - 0 67 69 0 # HA/HG1 V5 256 3.960 8.033 0 U 1.821e+03 0.00e+00 - 0 67 9 0 # HA/H V5 257 3.960 1.876 0 U 3.245e+02 0.00e+00 - 0 67 68 0 # HA/HB V5 258 3.960 8.170 0 U 5.720e+03 0.00e+00 - 0 67 3 0 # HA V5/H I6 259 3.960 3.960 0 U 1.274e+05 0.00e+00 - 0 67 67 0 # HA/HA V5 260 3.960 0.637 0 U 3.034e+03 0.00e+00 - 0 67 70 0 # HA/HG2 V5 261 2.922 1.667 0 U 8.514e+02 0.00e+00 - 0 75 78 0 # HE/HD K8 262 2.922 1.749 0 U 1.117e+03 0.00e+00 - 0 75 77 0 # HE/HB K8 263 2.922 2.922 0 U 1.008e+06 0.00e+00 - 0 75 75 0 # HE/HE K8 264 2.922 4.017 0 U -1.349e+01 0.00e+00 - 0 75 74 0 # HE/HA K8 265 2.922 7.687 0 U 3.441e+02 0.00e+00 - 0 75 157 0 # HE/HZ K8 266 2.922 7.989 0 U 6.110e+00 0.00e+00 - 0 75 15 0 # HE/H K8 267 2.922 1.198 0 U 5.505e+03 0.00e+00 - 0 75 80 0 # HE/HG K8 268 1.454 0.873 0 U 4.377e+03 0.00e+00 - 0 153 150 0 # HG12/HG2 I6 269 1.454 1.189 0 U 4.206e+04 0.00e+00 - 0 153 155 0 # HG12/HG13 I6 270 1.454 8.170 0 U 2.631e+03 0.00e+00 - 0 153 3 0 # HG12/H I6 271 1.454 1.454 0 U 4.213e+05 0.00e+00 - 0 153 153 0 # HG12/HG12 I6 272 1.454 4.152 0 U 1.579e+03 0.00e+00 - 0 153 38 0 # HG12/HA I6 273 1.454 1.938 0 U 3.606e+03 0.00e+00 - 0 153 103 0 # HG12/HB I6 274 1.454 0.838 0 U 4.921e+02 0.00e+00 - 0 153 151 0 # HG12/HD1 I6 275 1.727 1.431 0 U -1.514e+04 0.00e+00 - 0 43 45 0 # HD/HG3 K3 276 1.727 1.363 0 U -8.308e+02 0.00e+00 - 0 43 44 0 # HD/HG2 K3 277 1.727 4.240 0 U 6.488e+02 0.00e+00 - 0 43 41 0 # HD/HA K3 278 1.727 1.727 0 U -1.202e+08 0.00e+00 - 0 43 43 0 # HD/HD K3 279 1.727 7.701 0 U -1.621e+03 0.00e+00 - 0 43 158 0 # HD/HZ K3 280 1.727 3.161 0 U -2.250e+02 0.00e+00 - 0 43 42 0 # HD/HE K3 281 1.727 1.739 0 U -2.709e+06 0.00e+00 - 0 43 47 0 # HD/HB3 K3 282 1.727 8.358 0 U 1.685e+03 0.00e+00 - 0 43 1 0 # HD/H K3 283 1.727 1.792 0 U 1.513e+05 0.00e+00 - 0 43 46 0 # HD/HB2 K3 284 1.714 1.374 0 U 5.158e+03 0.00e+00 - 0 72 52 0 # HD/HG2 K4 285 1.714 1.448 0 U 3.669e+04 0.00e+00 - 0 72 73 0 # HD/HG3 K4 286 1.714 7.685 0 U -2.517e+03 0.00e+00 - 0 72 159 0 # HD/HZ K4 287 1.714 1.787 0 U 8.844e+04 0.00e+00 - 0 72 49 0 # HD/HB K4 288 1.714 1.714 0 U -9.041e+06 0.00e+00 - 0 72 72 0 # HD/HD K4 289 1.714 4.175 0 U 1.669e+03 0.00e+00 - 0 72 48 0 # HD/HA K4 290 1.714 8.097 0 U 1.612e+03 0.00e+00 - 0 72 7 0 # HD/H K4 291 1.714 2.989 0 U -1.755e+04 0.00e+00 - 0 72 71 0 # HD/HE K4 292 3.119 9.026 0 U 6.798e+02 0.00e+00 - 0 83 21 0 # HB2/H F2 293 3.119 7.211 0 U -1.944e+01 0.00e+00 - 0 83 139 0 # HB2/HZ F2 294 3.119 3.155 0 U 1.065e+05 0.00e+00 - 0 83 84 0 # HB2/HB3 F2 295 3.119 3.119 0 U 1.515e+05 0.00e+00 - 0 83 83 0 # HB2/HB2 F2 296 3.119 7.324 0 U 3.964e+03 0.00e+00 - 0 83 137 0 # HB2/HD F2 297 3.119 4.639 0 U 5.293e+03 0.00e+00 - 0 83 82 0 # HB2/HA F2 298 3.119 7.289 0 U -8.828e+02 0.00e+00 - 0 83 136 0 # HB2/HE F2 299 3.119 8.358 0 U 1.599e+03 0.00e+00 - 0 83 1 0 # HB2 F2/H K3 300 7.701 1.431 0 U -5.240e+01 0.00e+00 - 0 158 45 0 # HZ/HG3 K3 301 7.701 1.363 0 U 4.629e+01 0.00e+00 - 0 158 44 0 # HZ/HG2 K3 302 7.701 4.240 0 U -3.546e+01 0.00e+00 - 0 158 41 0 # HZ/HA K3 303 7.701 1.727 0 U 1.392e+03 0.00e+00 - 0 158 43 0 # HZ/HD K3 304 7.701 7.701 0 U 2.090e+04 0.00e+00 - 0 158 158 0 # HZ/HZ K3 305 7.701 3.161 0 U 1.348e+02 0.00e+00 - 0 158 42 0 # HZ/HE K3 306 7.701 1.739 0 U -4.188e+02 0.00e+00 - 0 158 47 0 # HZ/HB3 K3 307 7.701 8.358 0 U -3.268e+01 0.00e+00 - 0 158 1 0 # HZ/H K3 308 7.701 1.792 0 U -1.571e+01 0.00e+00 - 0 158 46 0 # HZ/HB2 K3 309 4.175 1.374 0 U 2.978e+02 0.00e+00 - 0 48 52 0 # HA/HG2 K4 310 4.175 8.033 0 U 2.244e+03 0.00e+00 - 0 48 9 0 # HA K4/H V5 311 4.175 1.448 0 U 3.791e+02 0.00e+00 - 0 48 73 0 # HA/HG3 K4 312 4.175 7.685 0 U 4.100e+01 0.00e+00 - 0 48 159 0 # HA/HZ K4 313 4.175 1.787 0 U 2.304e+03 0.00e+00 - 0 48 49 0 # HA/HB K4 314 4.175 1.714 0 U 1.600e+02 0.00e+00 - 0 48 72 0 # HA/HD K4 315 4.175 4.175 0 U 5.275e+04 0.00e+00 - 0 48 48 0 # HA/HA K4 316 4.175 8.097 0 U 8.756e+02 0.00e+00 - 0 48 7 0 # HA/H K4 317 4.175 2.989 0 U 3.278e+02 0.00e+00 - 0 48 71 0 # HA/HE K4 318 3.812 7.915 0 U 2.412e+03 0.00e+00 - 0 31 19 0 # HB/H S9 319 3.812 7.825 0 U 8.743e+02 0.00e+00 - 0 31 13 0 # HB S9/H F10 320 3.812 3.812 0 U 1.591e+05 0.00e+00 - 0 31 31 0 # HB/HB S9 321 3.812 4.266 0 U 4.939e+03 0.00e+00 - 0 31 30 0 # HB/HA S9 322 8.097 1.374 0 U 2.441e+03 0.00e+00 - 0 7 52 0 # H/HG2 K4 323 8.097 1.448 0 U 3.239e+03 0.00e+00 - 0 7 73 0 # H/HG3 K4 324 8.097 7.685 0 U 3.438e+02 0.00e+00 - 0 7 159 0 # H/HZ K4 325 8.097 1.787 0 U 1.352e+04 0.00e+00 - 0 7 49 0 # H/HB K4 326 8.097 4.240 0 U 1.893e+04 0.00e+00 - 0 7 41 0 # H K4/HA K3 327 8.097 1.714 0 U 2.721e+03 0.00e+00 - 0 7 72 0 # H/HD K4 328 8.097 4.175 0 U 8.650e+03 0.00e+00 - 0 7 48 0 # H/HA K4 329 8.097 8.097 0 U 4.291e+05 0.00e+00 - 0 7 7 0 # H/H K4 330 8.097 2.989 0 U 3.356e+02 0.00e+00 - 0 7 71 0 # H/HE K4 331 8.097 8.358 0 U 4.077e+03 0.00e+00 - 0 7 1 0 # H K4/H K3 332 7.324 9.026 0 U -1.880e+02 0.00e+00 - 0 137 21 0 # HD/H F2 333 7.324 7.211 0 U 3.326e+04 0.00e+00 - 0 137 139 0 # HD/HZ F2 334 7.324 3.155 0 U 1.045e+04 0.00e+00 - 0 137 84 0 # HD/HB3 F2 335 7.324 3.119 0 U 2.731e+03 0.00e+00 - 0 137 83 0 # HD/HB2 F2 336 7.324 7.324 0 U 3.086e+06 0.00e+00 - 0 137 137 0 # HD/HD F2 337 7.324 4.639 0 U 6.361e+03 0.00e+00 - 0 137 82 0 # HD/HA F2 338 7.324 7.289 0 U -1.071e+06 0.00e+00 - 0 137 136 0 # HD/HE F2 339 7.136 4.282 0 U 3.220e+03 0.00e+00 - 0 147 33 0 # HH2 W7/HA L11 340 7.136 6.981 0 U 5.052e+03 0.00e+00 - 0 147 149 0 # HH2/HZ3 W7 341 7.136 7.517 0 U 4.203e+02 0.00e+00 - 0 147 143 0 # HH2/HE3 W7 342 7.136 3.305 0 U 6.636e+01 0.00e+00 - 0 147 32 0 # HH2/HB W7 343 7.136 7.136 0 U 5.138e+05 0.00e+00 - 0 147 147 0 # HH2/HH2 W7 344 7.136 7.485 0 U 1.380e+03 0.00e+00 - 0 147 141 0 # HH2/HZ2 W7 345 7.136 10.610 0 U 0.000e+00 0.00e+00 - 0 147 23 0 # HH2/HE1 W7 346 7.136 4.454 0 U 1.354e+02 0.00e+00 - 0 147 29 0 # HH2/HA W7 347 7.136 7.366 0 U 4.912e+02 0.00e+00 - 0 147 145 0 # HH2/HD1 W7 348 7.136 7.947 0 U -1.522e+02 0.00e+00 - 0 147 5 0 # HH2/H W7 349 4.152 0.873 0 U 1.331e+03 0.00e+00 - 0 38 150 0 # HA/HG2 I6 350 4.152 1.189 0 U 5.296e+02 0.00e+00 - 0 38 155 0 # HA/HG13 I6 351 4.152 8.170 0 U 7.282e+02 0.00e+00 - 0 38 3 0 # HA/H I6 352 4.152 1.454 0 U 2.724e+02 0.00e+00 - 0 38 153 0 # HA/HG12 I6 353 4.152 4.152 0 U 3.913e+04 0.00e+00 - 0 38 38 0 # HA/HA I6 354 4.152 1.938 0 U 5.207e+02 0.00e+00 - 0 38 103 0 # HA/HB I6 355 4.152 0.838 0 U -2.293e+01 0.00e+00 - 0 38 151 0 # HA/HD1 I6 356 4.152 7.947 0 U 2.101e+03 0.00e+00 - 0 38 5 0 # HA I6/H W7 357 1.728 1.882 0 U 4.982e+03 0.00e+00 - 0 125 123 0 # HD/HB K1 358 1.728 4.023 0 U 3.168e+03 0.00e+00 - 0 125 122 0 # HD/HA K1 359 1.728 1.415 0 U 9.283e+03 0.00e+00 - 0 125 126 0 # HD/HG K1 360 1.728 1.728 0 U 1.177e+08 0.00e+00 - 0 125 125 0 # HD/HD K1 361 1.728 3.022 0 U 3.623e+03 0.00e+00 - 0 125 124 0 # HD/HE K1 362 4.017 7.915 0 U 1.217e+03 0.00e+00 - 0 74 19 0 # HA K8/H S9 363 4.017 1.667 0 U 7.755e+03 0.00e+00 - 0 74 78 0 # HA/HD K8 364 4.017 1.749 0 U 1.034e+03 0.00e+00 - 0 74 77 0 # HA/HB K8 365 4.017 2.922 0 U 3.009e+02 0.00e+00 - 0 74 75 0 # HA/HE K8 366 4.017 4.017 0 U 5.653e+04 0.00e+00 - 0 74 74 0 # HA/HA K8 367 4.017 7.687 0 U 2.620e+02 0.00e+00 - 0 74 157 0 # HA/HZ K8 368 4.017 7.989 0 U 1.699e+03 0.00e+00 - 0 74 15 0 # HA/H K8 369 4.017 1.198 0 U 2.082e+03 0.00e+00 - 0 74 80 0 # HA/HG K8 370 1.938 0.873 0 U 1.112e+04 0.00e+00 - 0 103 150 0 # HB/HG2 I6 371 1.938 1.189 0 U 7.490e+03 0.00e+00 - 0 103 155 0 # HB/HG13 I6 372 1.938 8.170 0 U 7.181e+03 0.00e+00 - 0 103 3 0 # HB/H I6 373 1.938 1.454 0 U 5.540e+03 0.00e+00 - 0 103 153 0 # HB/HG12 I6 374 1.938 4.152 0 U 5.068e+03 0.00e+00 - 0 103 38 0 # HB/HA I6 375 1.938 1.938 0 U 2.525e+05 0.00e+00 - 0 103 103 0 # HB/HB I6 376 1.938 0.838 0 U 1.842e+03 0.00e+00 - 0 103 151 0 # HB/HD1 I6 377 1.938 7.947 0 U 2.576e+03 0.00e+00 - 0 103 5 0 # HB I6/H W7 378 3.161 1.431 0 U 4.385e+02 0.00e+00 - 0 42 45 0 # HE/HG3 K3 379 3.161 1.363 0 U 2.145e+02 0.00e+00 - 0 42 44 0 # HE/HG2 K3 380 3.161 4.240 0 U 3.781e+02 0.00e+00 - 0 42 41 0 # HE/HA K3 381 3.161 1.727 0 U 1.525e+03 0.00e+00 - 0 42 43 0 # HE/HD K3 382 3.161 7.701 0 U -4.587e+02 0.00e+00 - 0 42 158 0 # HE/HZ K3 383 3.161 3.161 0 U -1.921e+05 0.00e+00 - 0 42 42 0 # HE/HE K3 384 3.161 1.739 0 U -6.058e+02 0.00e+00 - 0 42 47 0 # HE/HB3 K3 385 3.161 8.358 0 U 5.838e+02 0.00e+00 - 0 42 1 0 # HE/H K3 386 3.161 1.792 0 U 3.857e+02 0.00e+00 - 0 42 46 0 # HE/HB2 K3 387 3.154 7.246 0 U 2.393e+03 0.00e+00 - 0 28 128 0 # HB/HZ F10 388 3.154 7.825 0 U 7.777e+03 0.00e+00 - 0 28 13 0 # HB/H F10 389 3.154 7.349 0 U 1.817e+05 0.00e+00 - 0 28 132 0 # HB/HD F10 390 3.154 7.672 0 U 2.429e+03 0.00e+00 - 0 28 17 0 # HB F10/H L11 391 3.154 3.154 0 U -2.444e+06 0.00e+00 - 0 28 28 0 # HB/HB F10 392 3.154 7.347 0 U -1.990e+05 0.00e+00 - 0 28 130 0 # HB/HE F10 393 3.154 4.530 0 U 7.950e+03 0.00e+00 - 0 28 26 0 # HB/HA F10 394 7.347 7.246 0 U 3.226e+05 0.00e+00 - 0 130 128 0 # HE/HZ F10 395 7.347 7.825 0 U 1.102e+03 0.00e+00 - 0 130 13 0 # HE/H F10 396 7.347 7.349 0 U 4.183e+07 0.00e+00 - 0 130 132 0 # HE/HD F10 397 7.347 3.154 0 U -5.030e+03 0.00e+00 - 0 130 28 0 # HE/HB F10 398 7.347 7.347 0 U -4.046e+07 0.00e+00 - 0 130 130 0 # HE/HE F10 399 7.347 4.530 0 U 3.312e+03 0.00e+00 - 0 130 26 0 # HE/HA F10 400 2.989 1.374 0 U 2.869e+03 0.00e+00 - 0 71 52 0 # HE/HG2 K4 401 2.989 1.448 0 U 2.977e+03 0.00e+00 - 0 71 73 0 # HE/HG3 K4 402 2.989 7.685 0 U -3.121e+01 0.00e+00 - 0 71 159 0 # HE/HZ K4 403 2.989 1.787 0 U 1.598e+03 0.00e+00 - 0 71 49 0 # HE/HB K4 404 2.989 1.714 0 U -1.492e+04 0.00e+00 - 0 71 72 0 # HE/HD K4 405 2.989 4.175 0 U 2.242e+02 0.00e+00 - 0 71 48 0 # HE/HA K4 406 2.989 8.097 0 U 6.774e+01 0.00e+00 - 0 71 7 0 # HE/H K4 407 2.989 2.989 0 U 1.692e+06 0.00e+00 - 0 71 71 0 # HE/HE K4 408 4.639 9.026 0 U -1.402e+02 0.00e+00 - 0 82 21 0 # HA/H F2 409 4.639 7.211 0 U -3.427e+02 0.00e+00 - 0 82 139 0 # HA/HZ F2 410 4.639 3.155 0 U -1.279e+03 0.00e+00 - 0 82 84 0 # HA/HB3 F2 411 4.639 3.119 0 U -1.479e+02 0.00e+00 - 0 82 83 0 # HA/HB2 F2 412 4.639 7.324 0 U -2.221e+03 0.00e+00 - 0 82 137 0 # HA/HD F2 413 4.639 4.639 0 U 1.190e+02 0.00e+00 - 0 82 82 0 # HA/HA F2 414 4.639 7.289 0 U 4.193e+02 0.00e+00 - 0 82 136 0 # HA/HE F2 415 4.639 8.358 0 U -3.606e+02 0.00e+00 - 0 82 1 0 # HA F2/H K3 416 7.485 6.981 0 U 4.652e+03 0.00e+00 - 0 141 149 0 # HZ2/HZ3 W7 417 7.485 7.517 0 U -4.810e+05 0.00e+00 - 0 141 143 0 # HZ2/HE3 W7 418 7.485 3.305 0 U 1.016e+04 0.00e+00 - 0 141 32 0 # HZ2/HB W7 419 7.485 7.136 0 U 1.348e+03 0.00e+00 - 0 141 147 0 # HZ2/HH2 W7 420 7.485 7.485 0 U 1.123e+06 0.00e+00 - 0 141 141 0 # HZ2/HZ2 W7 421 7.485 10.610 0 U 0.000e+00 0.00e+00 - 0 141 23 0 # HZ2/HE1 W7 422 7.485 4.454 0 U 9.156e+03 0.00e+00 - 0 141 29 0 # HZ2/HA W7 423 7.485 7.366 0 U 2.880e+03 0.00e+00 - 0 141 145 0 # HZ2/HD1 W7 424 7.485 7.947 0 U 1.102e+03 0.00e+00 - 0 141 5 0 # HZ2/H W7 425 7.687 1.667 0 U -2.575e+02 0.00e+00 - 0 157 78 0 # HZ/HD K8 426 7.687 1.749 0 U -2.766e+02 0.00e+00 - 0 157 77 0 # HZ/HB K8 427 7.687 2.922 0 U 1.898e+03 0.00e+00 - 0 157 75 0 # HZ/HE K8 428 7.687 4.017 0 U 5.045e+02 0.00e+00 - 0 157 74 0 # HZ/HA K8 429 7.687 7.687 0 U 2.144e+05 0.00e+00 - 0 157 157 0 # HZ/HZ K8 430 7.687 7.989 0 U 2.426e+02 0.00e+00 - 0 157 15 0 # HZ/H K8 431 7.687 1.198 0 U 2.979e+02 0.00e+00 - 0 157 80 0 # HZ/HG K8 432 1.739 1.431 0 U 2.636e+03 0.00e+00 - 0 47 45 0 # HB3/HG3 K3 433 1.739 1.363 0 U 1.790e+03 0.00e+00 - 0 47 44 0 # HB3/HG2 K3 434 1.739 4.240 0 U 4.406e+03 0.00e+00 - 0 47 41 0 # HB3/HA K3 435 1.739 1.727 0 U -1.727e+06 0.00e+00 - 0 47 43 0 # HB3/HD K3 436 1.739 7.701 0 U 1.933e+02 0.00e+00 - 0 47 158 0 # HB3/HZ K3 437 1.739 3.161 0 U 1.003e+02 0.00e+00 - 0 47 42 0 # HB3/HE K3 438 1.739 1.739 0 U -5.401e+06 0.00e+00 - 0 47 47 0 # HB3/HB3 K3 439 1.739 8.358 0 U 2.463e+03 0.00e+00 - 0 47 1 0 # HB3/H K3 440 1.739 1.792 0 U 1.432e+04 0.00e+00 - 0 47 46 0 # HB3/HB2 K3 441 4.266 7.915 0 U 3.758e+02 0.00e+00 - 0 30 19 0 # HA/H S9 442 4.266 7.825 0 U 4.029e+02 0.00e+00 - 0 30 13 0 # HA S9/H F10 443 4.266 3.812 0 U -3.966e+03 0.00e+00 - 0 30 31 0 # HA/HB S9 444 4.266 4.266 0 U 4.129e+04 0.00e+00 - 0 30 30 0 # HA/HA S9 445 7.289 9.026 0 U -1.797e+01 0.00e+00 - 0 136 21 0 # HE/H F2 446 7.289 7.211 0 U 5.902e+03 0.00e+00 - 0 136 139 0 # HE/HZ F2 447 7.289 3.155 0 U 9.730e+02 0.00e+00 - 0 136 84 0 # HE/HB3 F2 448 7.289 3.119 0 U 4.775e+02 0.00e+00 - 0 136 83 0 # HE/HB2 F2 449 7.289 7.324 0 U -1.117e+05 0.00e+00 - 0 136 137 0 # HE/HD F2 450 7.289 4.639 0 U 8.961e+01 0.00e+00 - 0 136 82 0 # HE/HA F2 451 7.289 7.289 0 U 4.304e+05 0.00e+00 - 0 136 136 0 # HE/HE F2 452 1.718 0.963 0 U 6.701e+03 0.00e+00 - 0 37 85 0 # HB2/HD1 L11 453 1.718 4.282 0 U 5.568e+03 0.00e+00 - 0 37 33 0 # HB2/HA L11 454 1.718 7.672 0 U 8.747e+03 0.00e+00 - 0 37 17 0 # HB2/H L11 455 1.718 1.718 0 U 2.129e+07 0.00e+00 - 0 37 37 0 # HB2/HB2 L11 456 1.718 1.682 0 U -5.797e+05 0.00e+00 - 0 37 156 0 # HB2/HB3 L11 457 1.718 0.916 0 U 4.694e+03 0.00e+00 - 0 37 86 0 # HB2/HD2 L11 458 1.718 1.642 0 U 2.508e+05 0.00e+00 - 0 37 35 0 # HB2/HG L11 459 7.989 1.667 0 U 8.766e+03 0.00e+00 - 0 15 78 0 # H/HD K8 460 7.989 1.749 0 U 4.996e+03 0.00e+00 - 0 15 77 0 # H/HB K8 461 7.989 3.305 0 U 5.510e+03 0.00e+00 - 0 15 32 0 # H K8/HB W7 462 7.989 2.922 0 U 3.005e+02 0.00e+00 - 0 15 75 0 # H/HE K8 463 7.989 4.017 0 U 7.419e+03 0.00e+00 - 0 15 74 0 # H/HA K8 464 7.989 7.687 0 U 6.115e+02 0.00e+00 - 0 15 157 0 # H/HZ K8 465 7.989 7.989 0 U 2.550e+05 0.00e+00 - 0 15 15 0 # H/H K8 466 7.989 1.198 0 U 5.539e+03 0.00e+00 - 0 15 80 0 # H/HG K8 467 7.989 4.454 0 U 5.892e+03 0.00e+00 - 0 15 29 0 # H K8/HA W7 468 3.022 1.882 0 U 4.044e+02 0.00e+00 - 0 124 123 0 # HE/HB K1 469 3.022 4.023 0 U -4.592e+02 0.00e+00 - 0 124 122 0 # HE/HA K1 470 3.022 1.415 0 U 1.083e+03 0.00e+00 - 0 124 126 0 # HE/HG K1 471 3.022 1.728 0 U 8.447e+03 0.00e+00 - 0 124 125 0 # HE/HD K1 472 3.022 3.022 0 U 2.978e+05 0.00e+00 - 0 124 124 0 # HE/HE K1 473 8.358 1.431 0 U 3.058e+03 0.00e+00 - 0 1 45 0 # H/HG3 K3 474 8.358 1.363 0 U 1.910e+03 0.00e+00 - 0 1 44 0 # H/HG2 K3 475 8.358 3.155 0 U -3.493e+03 0.00e+00 - 0 1 84 0 # H K3/HB3 F2 476 8.358 4.240 0 U 5.934e+03 0.00e+00 - 0 1 41 0 # H/HA K3 477 8.358 1.727 0 U 2.842e+03 0.00e+00 - 0 1 43 0 # H/HD K3 478 8.358 3.119 0 U 1.519e+03 0.00e+00 - 0 1 83 0 # H K3/HB2 F2 479 8.358 7.701 0 U 1.959e+02 0.00e+00 - 0 1 158 0 # H/HZ K3 480 8.358 8.097 0 U 4.136e+03 0.00e+00 - 0 1 7 0 # H K3/H K4 481 8.358 3.161 0 U 5.768e+03 0.00e+00 - 0 1 42 0 # H/HE K3 482 8.358 4.639 0 U 1.678e+04 0.00e+00 - 0 1 82 0 # H K3/HA F2 483 8.358 1.739 0 U 4.282e+03 0.00e+00 - 0 1 47 0 # H/HB3 K3 484 8.358 8.358 0 U 3.305e+05 0.00e+00 - 0 1 1 0 # H/H K3 485 8.358 1.792 0 U 3.184e+03 0.00e+00 - 0 1 46 0 # H/HB2 K3 486 0.838 0.873 0 U -1.128e+06 0.00e+00 - 0 151 150 0 # HD1/HG2 I6 487 0.838 1.189 0 U 6.085e+03 0.00e+00 - 0 151 155 0 # HD1/HG13 I6 488 0.838 8.170 0 U 1.468e+03 0.00e+00 - 0 151 3 0 # HD1/H I6 489 0.838 1.454 0 U 3.204e+03 0.00e+00 - 0 151 153 0 # HD1/HG12 I6 490 0.838 4.152 0 U 4.226e+03 0.00e+00 - 0 151 38 0 # HD1/HA I6 491 0.838 1.938 0 U 6.146e+03 0.00e+00 - 0 151 103 0 # HD1/HB I6 492 0.838 0.838 0 U 2.850e+06 0.00e+00 - 0 151 151 0 # HD1/HD1 I6 493 10.610 6.981 0 U 0.000e+00 0.00e+00 - 0 23 149 0 # HE1/HZ3 W7 494 10.610 7.517 0 U 0.000e+00 0.00e+00 - 0 23 143 0 # HE1/HE3 W7 495 10.610 3.305 0 U 0.000e+00 0.00e+00 - 0 23 32 0 # HE1/HB W7 496 10.610 7.136 0 U 0.000e+00 0.00e+00 - 0 23 147 0 # HE1/HH2 W7 497 10.610 7.485 0 U 0.000e+00 0.00e+00 - 0 23 141 0 # HE1/HZ2 W7 498 10.610 10.610 0 U 0.000e+00 0.00e+00 - 0 23 23 0 # HE1/HE1 W7 499 10.610 4.454 0 U 0.000e+00 0.00e+00 - 0 23 29 0 # HE1/HA W7 500 10.610 7.366 0 U 0.000e+00 0.00e+00 - 0 23 145 0 # HE1/HD1 W7 501 10.610 7.947 0 U 0.000e+00 0.00e+00 - 0 23 5 0 # HE1/H W7 502 4.530 7.246 0 U -2.193e+01 0.00e+00 - 0 26 128 0 # HA/HZ F10 503 4.530 7.825 0 U 2.399e+02 0.00e+00 - 0 26 13 0 # HA/H F10 504 4.530 7.349 0 U -2.429e+03 0.00e+00 - 0 26 132 0 # HA/HD F10 505 4.530 7.672 0 U -3.494e+01 0.00e+00 - 0 26 17 0 # HA F10/H L11 506 4.530 3.154 0 U -3.315e+03 0.00e+00 - 0 26 28 0 # HA/HB F10 507 4.530 7.347 0 U 2.348e+03 0.00e+00 - 0 26 130 0 # HA/HE F10 508 4.530 4.530 0 U 1.858e+03 0.00e+00 - 0 26 26 0 # HA/HA F10 509 0.637 0.863 0 U 2.122e+04 0.00e+00 - 0 70 69 0 # HG2/HG1 V5 510 0.637 8.033 0 U 2.441e+03 0.00e+00 - 0 70 9 0 # HG2/H V5 511 0.637 1.876 0 U 2.567e+02 0.00e+00 - 0 70 68 0 # HG2/HB V5 512 0.637 8.170 0 U 3.702e+03 0.00e+00 - 0 70 3 0 # HG2 V5/H I6 513 0.637 3.960 0 U 8.200e+03 0.00e+00 - 0 70 67 0 # HG2/HA V5 514 0.637 0.637 0 U 1.339e+06 0.00e+00 - 0 70 70 0 # HG2/HG2 V5 515 1.198 7.915 0 U 7.189e+02 0.00e+00 - 0 80 19 0 # HG K8/H S9 516 1.198 1.667 0 U -6.844e+03 0.00e+00 - 0 80 78 0 # HG/HD K8 517 1.198 1.749 0 U -4.091e+03 0.00e+00 - 0 80 77 0 # HG/HB K8 518 1.198 2.922 0 U 4.222e+03 0.00e+00 - 0 80 75 0 # HG/HE K8 519 1.198 4.017 0 U 3.622e+03 0.00e+00 - 0 80 74 0 # HG/HA K8 520 1.198 7.687 0 U 1.273e+02 0.00e+00 - 0 80 157 0 # HG/HZ K8 521 1.198 7.989 0 U 2.255e+03 0.00e+00 - 0 80 15 0 # HG/H K8 522 1.198 1.198 0 U 1.811e+06 0.00e+00 - 0 80 80 0 # HG/HG K8 523 1.682 0.963 0 U 7.679e+03 0.00e+00 - 0 156 85 0 # HB3/HD1 L11 524 1.682 4.282 0 U 4.152e+03 0.00e+00 - 0 156 33 0 # HB3/HA L11 525 1.682 7.672 0 U 4.177e+03 0.00e+00 - 0 156 17 0 # HB3/H L11 526 1.682 1.718 0 U 3.417e+04 0.00e+00 - 0 156 37 0 # HB3/HB2 L11 527 1.682 1.682 0 U 1.096e+06 0.00e+00 - 0 156 156 0 # HB3/HB3 L11 528 1.682 0.916 0 U 1.205e+04 0.00e+00 - 0 156 86 0 # HB3/HD2 L11 529 1.682 1.642 0 U -2.079e+05 0.00e+00 - 0 156 35 0 # HB3/HG L11 530 1.792 1.431 0 U -5.348e+02 0.00e+00 - 0 46 45 0 # HB2/HG3 K3 531 1.792 1.363 0 U -8.016e+03 0.00e+00 - 0 46 44 0 # HB2/HG2 K3 532 1.792 4.240 0 U 3.339e+03 0.00e+00 - 0 46 41 0 # HB2/HA K3 533 1.792 1.727 0 U 4.907e+04 0.00e+00 - 0 46 43 0 # HB2/HD K3 534 1.792 7.701 0 U -3.300e+01 0.00e+00 - 0 46 158 0 # HB2/HZ K3 535 1.792 3.161 0 U 8.640e+01 0.00e+00 - 0 46 42 0 # HB2/HE K3 536 1.792 1.739 0 U 3.921e+04 0.00e+00 - 0 46 47 0 # HB2/HB3 K3 537 1.792 8.358 0 U 2.597e+03 0.00e+00 - 0 46 1 0 # HB2/H K3 538 1.792 1.792 0 U 3.859e+05 0.00e+00 - 0 46 46 0 # HB2/HB2 K3 539 4.454 6.981 0 U -1.435e+01 0.00e+00 - 0 29 149 0 # HA/HZ3 W7 540 4.454 7.517 0 U 6.850e+01 0.00e+00 - 0 29 143 0 # HA/HE3 W7 541 4.454 3.305 0 U -4.498e+02 0.00e+00 - 0 29 32 0 # HA/HB W7 542 4.454 7.136 0 U -4.107e+01 0.00e+00 - 0 29 147 0 # HA/HH2 W7 543 4.454 7.485 0 U 6.969e+01 0.00e+00 - 0 29 141 0 # HA/HZ2 W7 544 4.454 7.989 0 U 5.713e+00 0.00e+00 - 0 29 15 0 # HA W7/H K8 545 4.454 10.610 0 U 0.000e+00 0.00e+00 - 0 29 23 0 # HA/HE1 W7 546 4.454 4.454 0 U 3.927e+03 0.00e+00 - 0 29 29 0 # HA/HA W7 547 4.454 7.366 0 U -8.652e+01 0.00e+00 - 0 29 145 0 # HA/HD1 W7 548 4.454 7.947 0 U 2.281e+01 0.00e+00 - 0 29 5 0 # HA/H W7 549 0.916 0.963 0 U -4.557e+05 0.00e+00 - 0 86 85 0 # HD2/HD1 L11 550 0.916 4.282 0 U 1.359e+04 0.00e+00 - 0 86 33 0 # HD2/HA L11 551 0.916 7.672 0 U 1.936e+03 0.00e+00 - 0 86 17 0 # HD2/H L11 552 0.916 1.718 0 U 1.466e+02 0.00e+00 - 0 86 37 0 # HD2/HB2 L11 553 0.916 1.682 0 U 2.005e+04 0.00e+00 - 0 86 156 0 # HD2/HB3 L11 554 0.916 0.916 0 U 2.523e+06 0.00e+00 - 0 86 86 0 # HD2/HD2 L11 555 0.916 1.642 0 U 4.896e+03 0.00e+00 - 0 86 35 0 # HD2/HG L11 556 7.366 6.981 0 U 5.568e+02 0.00e+00 - 0 145 149 0 # HD1/HZ3 W7 557 7.366 7.517 0 U -1.574e+03 0.00e+00 - 0 145 143 0 # HD1/HE3 W7 558 7.366 3.305 0 U 1.142e+04 0.00e+00 - 0 145 32 0 # HD1/HB W7 559 7.366 7.136 0 U 9.051e+02 0.00e+00 - 0 145 147 0 # HD1/HH2 W7 560 7.366 7.485 0 U 3.313e+03 0.00e+00 - 0 145 141 0 # HD1/HZ2 W7 561 7.366 10.610 0 U 0.000e+00 0.00e+00 - 0 145 23 0 # HD1/HE1 W7 562 7.366 4.454 0 U 3.574e+03 0.00e+00 - 0 145 29 0 # HD1/HA W7 563 7.366 7.366 0 U 9.631e+05 0.00e+00 - 0 145 145 0 # HD1/HD1 W7 564 7.366 7.947 0 U 7.999e+03 0.00e+00 - 0 145 5 0 # HD1/H W7 565 1.642 0.963 0 U 5.851e+03 0.00e+00 - 0 35 85 0 # HG/HD1 L11 566 1.642 4.282 0 U 2.828e+03 0.00e+00 - 0 35 33 0 # HG/HA L11 567 1.642 7.672 0 U 3.384e+03 0.00e+00 - 0 35 17 0 # HG/H L11 568 1.642 1.718 0 U 1.187e+05 0.00e+00 - 0 35 37 0 # HG/HB2 L11 569 1.642 1.682 0 U -6.056e+04 0.00e+00 - 0 35 156 0 # HG/HB3 L11 570 1.642 0.916 0 U 6.310e+03 0.00e+00 - 0 35 86 0 # HG/HD2 L11 571 1.642 1.642 0 U 6.715e+05 0.00e+00 - 0 35 35 0 # HG/HG L11 572 7.947 0.873 0 U 4.560e+03 0.00e+00 - 0 5 150 0 # H W7/HG2 I6 573 7.947 6.981 0 U 5.053e+01 0.00e+00 - 0 5 149 0 # H/HZ3 W7 574 7.947 8.170 0 U 4.792e+03 0.00e+00 - 0 5 3 0 # H W7/H I6 575 7.947 7.517 0 U -5.811e+02 0.00e+00 - 0 5 143 0 # H/HE3 W7 576 7.947 3.305 0 U 1.235e+04 0.00e+00 - 0 5 32 0 # H/HB W7 577 7.947 7.136 0 U 1.545e+02 0.00e+00 - 0 5 147 0 # H/HH2 W7 578 7.947 4.152 0 U 1.793e+04 0.00e+00 - 0 5 38 0 # H W7/HA I6 579 7.947 1.938 0 U 3.816e+03 0.00e+00 - 0 5 103 0 # H W7/HB I6 580 7.947 7.485 0 U 1.848e+03 0.00e+00 - 0 5 141 0 # H/HZ2 W7 581 7.947 10.610 0 U 0.000e+00 0.00e+00 - 0 5 23 0 # H/HE1 W7 582 7.947 4.454 0 U 7.182e+03 0.00e+00 - 0 5 29 0 # H/HA W7 583 7.947 7.366 0 U 4.809e+03 0.00e+00 - 0 5 145 0 # H/HD1 W7 584 7.947 7.947 0 U 2.511e+05 0.00e+00 - 0 5 5 0 # H/H W7 ; 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 . . 34406 1 2 . . H 1 H . . 8169.935 Hz . . . 4.7 . . 34406 1 stop_ save_