data_34705 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34705 _Entry.Title ; Hm-AMP2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-01 _Entry.Accession_date 2022-02-01 _Entry.Last_release_date 2022-11-22 _Entry.Original_release_date 2022-11-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Grafskaia E. N. . . 34705 2 E. Pavlova E. R. . . 34705 3 I. Latsis I. A. . . 34705 4 M. Malakhova M. V. . . 34705 5 V. Lavrenova V. N. . . 34705 6 D. Ivchenkov D. V. . . 34705 7 P. Bashkirov P. V. . . 34705 8 E. Kot E. F. . . 34705 9 K. Mineev K. S. . . 34705 10 A. Arseniev A. S. . . 34705 11 D. Klinov D. V. . . 34705 12 V. Lazarev V. N. . . 34705 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIMICROBIAL . 34705 'ANTIMICROBIAL PROTEIN' . 34705 LEECH . 34705 PROTEIN . 34705 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34705 spectral_peak_list 1 34705 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 34705 '15N chemical shifts' 15 34705 '1H chemical shifts' 107 34705 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 . . 2022-11-28 . original BMRB . 34705 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QZV 'BMRB Entry Tracking System' 34705 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34705 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1016/j.matdes.2022.111364 _Citation.Full_citation . _Citation.Title ; Non-toxic antimicrobial peptide Hm-AMP2 from leech metagenome proteins identified by the gradient-boosting approach ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Materials _Citation.Journal_name_full . _Citation.Journal_volume 224 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1996-1944 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 111364 _Citation.Page_last . _Citation.Year 2022 _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. . . 34705 1 2 E. Pavlova E. R. . . 34705 1 3 I. Latsis I. A. . . 34705 1 4 M. Malakhova M. V. . . 34705 1 5 D. Ivchenkov D. V. . . 34705 1 6 P. Bashkirov P. V. . . 34705 1 7 E. Kot E. F. . . 34705 1 8 K. Mineev K. S. . . 34705 1 9 A. Arseniev A. S. . . 34705 1 10 D. Klinov D. V. . . 34705 1 11 V. Lazarev V. N. . . 34705 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34705 _Assembly.ID 1 _Assembly.Name Hm-AMP2 _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 unit_1 1 $entity_1 A A yes . . . . . . 34705 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34705 _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 ; EKRWRRLIFNYFX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _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 1730.047 _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 . GLU . 34705 1 2 . LYS . 34705 1 3 . ARG . 34705 1 4 . TRP . 34705 1 5 . ARG . 34705 1 6 . ARG . 34705 1 7 . LEU . 34705 1 8 . ILE . 34705 1 9 . PHE . 34705 1 10 . ASN . 34705 1 11 . TYR . 34705 1 12 . PHE . 34705 1 13 . NH2 . 34705 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 34705 1 . LYS 2 2 34705 1 . ARG 3 3 34705 1 . TRP 4 4 34705 1 . ARG 5 5 34705 1 . ARG 6 6 34705 1 . LEU 7 7 34705 1 . ILE 8 8 34705 1 . PHE 9 9 34705 1 . ASN 10 10 34705 1 . TYR 11 11 34705 1 . PHE 12 12 34705 1 . NH2 13 13 34705 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 34705 _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 . . . . . . . . . . . . . 34705 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 34705 _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' . . . . . . . . . . . . . . . . 34705 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34705 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 34705 NH2 N SMILES ACDLabs 10.04 34705 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34705 NH2 [NH2] SMILES CACTVS 3.341 34705 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34705 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34705 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34705 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 34705 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 34705 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34705 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34705 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 34705 NH2 2 . SING N HN2 N N 2 . 34705 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34705 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 0.85 mM prok_2590_2 peptide, 85 mM [U-2H] dodecyl phosphocholine, 20 mM [U-2H] sodium acetate, 0.01 % w/w sodium azide, 5 % v/v [U-2H] D2O, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'prok_2590_2 peptide' 'natural abundance' . . 1 $entity_1 . . 0.85 . . mM . . . . 34705 1 2 'dodecyl phosphocholine' [U-2H] . . . . . . 85 . . mM . . . . 34705 1 3 'sodium acetate' [U-2H] . . . . . . 20 . . mM . . . . 34705 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% w/w' . . . . 34705 1 5 D2O [U-2H] . . . . . . 5 . . '% v/v' . . . . 34705 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 34705 _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' 20 2 mM 34705 1 pH 4.8 0.1 pH 34705 1 pressure 1 . atm 34705 1 temperature 303.0 0.1 K 34705 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34705 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34705 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34705 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34705 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34705 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34705 2 'peak picking' . 34705 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34705 _Software.ID 3 _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' . . 34705 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34705 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34705 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'room temperature triple resonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34705 _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 II' . 700 . . . 34705 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 34705 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34705 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34705 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34705 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34705 1 5 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34705 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 34705 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34705 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34705 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34705 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 34705 _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 NOESY . . . 34705 1 2 '2D 1H-1H TOCSY' . . . 34705 1 3 '2D 1H-15N HSQC' . . . 34705 1 4 '2D 1H-13C HSQC aliphatic' . . . 34705 1 5 '2D 1H-13C HSQC-TOCSY' . . . 34705 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 GLU HA H 1 4.073 0.000 . 1 . . . . A 1 GLU HA . 34705 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.075 0.000 . 2 . . . . A 1 GLU HB2 . 34705 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.075 0.000 . 2 . . . . A 1 GLU HB3 . 34705 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.269 0.000 . 2 . . . . A 1 GLU HG2 . 34705 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.269 0.000 . 2 . . . . A 1 GLU HG3 . 34705 1 6 . 1 . 1 1 1 GLU CA C 13 55.407 0.000 . 1 . . . . A 1 GLU CA . 34705 1 7 . 1 . 1 1 1 GLU CB C 13 30.550 0.000 . 1 . . . . A 1 GLU CB . 34705 1 8 . 1 . 1 1 1 GLU CG C 13 35.563 0.000 . 1 . . . . A 1 GLU CG . 34705 1 9 . 1 . 1 2 2 LYS H H 1 8.999 0.000 . 1 . . . . A 2 LYS H . 34705 1 10 . 1 . 1 2 2 LYS HA H 1 4.373 0.000 . 1 . . . . A 2 LYS HA . 34705 1 11 . 1 . 1 2 2 LYS HB2 H 1 1.730 0.000 . 2 . . . . A 2 LYS HB2 . 34705 1 12 . 1 . 1 2 2 LYS HB3 H 1 1.642 0.000 . 2 . . . . A 2 LYS HB3 . 34705 1 13 . 1 . 1 2 2 LYS HG2 H 1 1.464 0.000 . 2 . . . . A 2 LYS HG2 . 34705 1 14 . 1 . 1 2 2 LYS HG3 H 1 1.413 0.000 . 2 . . . . A 2 LYS HG3 . 34705 1 15 . 1 . 1 2 2 LYS HD2 H 1 1.557 0.000 . 2 . . . . A 2 LYS HD2 . 34705 1 16 . 1 . 1 2 2 LYS HD3 H 1 1.505 0.000 . 2 . . . . A 2 LYS HD3 . 34705 1 17 . 1 . 1 2 2 LYS HE2 H 1 2.995 0.000 . 2 . . . . A 2 LYS HE2 . 34705 1 18 . 1 . 1 2 2 LYS HE3 H 1 2.995 0.000 . 2 . . . . A 2 LYS HE3 . 34705 1 19 . 1 . 1 2 2 LYS CA C 13 56.172 0.000 . 1 . . . . A 2 LYS CA . 34705 1 20 . 1 . 1 2 2 LYS CB C 13 29.307 0.000 . 1 . . . . A 2 LYS CB . 34705 1 21 . 1 . 1 2 2 LYS CG C 13 25.103 0.000 . 1 . . . . A 2 LYS CG . 34705 1 22 . 1 . 1 2 2 LYS CD C 13 27.259 0.000 . 1 . . . . A 2 LYS CD . 34705 1 23 . 1 . 1 2 2 LYS CE C 13 42.268 0.000 . 1 . . . . A 2 LYS CE . 34705 1 24 . 1 . 1 3 3 ARG H H 1 8.810 0.000 . 1 . . . . A 3 ARG H . 34705 1 25 . 1 . 1 3 3 ARG HA H 1 4.182 0.000 . 1 . . . . A 3 ARG HA . 34705 1 26 . 1 . 1 3 3 ARG HB2 H 1 1.898 0.000 . 2 . . . . A 3 ARG HB2 . 34705 1 27 . 1 . 1 3 3 ARG HB3 H 1 1.898 0.000 . 2 . . . . A 3 ARG HB3 . 34705 1 28 . 1 . 1 3 3 ARG HG2 H 1 1.630 0.000 . 2 . . . . A 3 ARG HG2 . 34705 1 29 . 1 . 1 3 3 ARG HG3 H 1 1.517 0.000 . 2 . . . . A 3 ARG HG3 . 34705 1 30 . 1 . 1 3 3 ARG HD2 H 1 3.158 0.000 . 2 . . . . A 3 ARG HD2 . 34705 1 31 . 1 . 1 3 3 ARG HD3 H 1 3.158 0.000 . 2 . . . . A 3 ARG HD3 . 34705 1 32 . 1 . 1 3 3 ARG HE H 1 7.507 0.000 . 1 . . . . A 3 ARG HE . 34705 1 33 . 1 . 1 3 3 ARG CA C 13 58.029 0.000 . 1 . . . . A 3 ARG CA . 34705 1 34 . 1 . 1 3 3 ARG CB C 13 30.238 0.000 . 1 . . . . A 3 ARG CB . 34705 1 35 . 1 . 1 3 3 ARG CG C 13 27.315 0.000 . 1 . . . . A 3 ARG CG . 34705 1 36 . 1 . 1 3 3 ARG CD C 13 43.659 0.000 . 1 . . . . A 3 ARG CD . 34705 1 37 . 1 . 1 3 3 ARG N N 15 123.506 0.000 . 1 . . . . A 3 ARG N . 34705 1 38 . 1 . 1 3 3 ARG NE N 15 84.705 0.000 . 1 . . . . A 3 ARG NE . 34705 1 39 . 1 . 1 4 4 TRP H H 1 8.270 0.000 . 1 . . . . A 4 TRP H . 34705 1 40 . 1 . 1 4 4 TRP HA H 1 4.392 0.000 . 1 . . . . A 4 TRP HA . 34705 1 41 . 1 . 1 4 4 TRP HB2 H 1 3.399 0.000 . 2 . . . . A 4 TRP HB2 . 34705 1 42 . 1 . 1 4 4 TRP HB3 H 1 3.263 0.000 . 2 . . . . A 4 TRP HB3 . 34705 1 43 . 1 . 1 4 4 TRP HD1 H 1 7.440 0.000 . 1 . . . . A 4 TRP HD1 . 34705 1 44 . 1 . 1 4 4 TRP HE1 H 1 10.844 0.000 . 1 . . . . A 4 TRP HE1 . 34705 1 45 . 1 . 1 4 4 TRP HE3 H 1 7.402 0.000 . 1 . . . . A 4 TRP HE3 . 34705 1 46 . 1 . 1 4 4 TRP HZ2 H 1 7.579 0.000 . 1 . . . . A 4 TRP HZ2 . 34705 1 47 . 1 . 1 4 4 TRP HZ3 H 1 6.950 0.000 . 1 . . . . A 4 TRP HZ3 . 34705 1 48 . 1 . 1 4 4 TRP HH2 H 1 7.144 0.000 . 1 . . . . A 4 TRP HH2 . 34705 1 49 . 1 . 1 4 4 TRP CA C 13 59.655 0.000 . 1 . . . . A 4 TRP CA . 34705 1 50 . 1 . 1 4 4 TRP CB C 13 28.844 0.000 . 1 . . . . A 4 TRP CB . 34705 1 51 . 1 . 1 4 4 TRP N N 15 119.642 0.000 . 1 . . . . A 4 TRP N . 34705 1 52 . 1 . 1 5 5 ARG H H 1 7.603 0.000 . 1 . . . . A 5 ARG H . 34705 1 53 . 1 . 1 5 5 ARG HA H 1 3.693 0.000 . 1 . . . . A 5 ARG HA . 34705 1 54 . 1 . 1 5 5 ARG HB2 H 1 1.628 0.000 . 2 . . . . A 5 ARG HB2 . 34705 1 55 . 1 . 1 5 5 ARG HB3 H 1 1.394 0.000 . 2 . . . . A 5 ARG HB3 . 34705 1 56 . 1 . 1 5 5 ARG HG2 H 1 1.062 0.000 . 2 . . . . A 5 ARG HG2 . 34705 1 57 . 1 . 1 5 5 ARG HG3 H 1 1.088 0.000 . 2 . . . . A 5 ARG HG3 . 34705 1 58 . 1 . 1 5 5 ARG HD2 H 1 3.054 0.000 . 2 . . . . A 5 ARG HD2 . 34705 1 59 . 1 . 1 5 5 ARG HD3 H 1 3.018 0.000 . 2 . . . . A 5 ARG HD3 . 34705 1 60 . 1 . 1 5 5 ARG HE H 1 7.479 0.000 . 1 . . . . A 5 ARG HE . 34705 1 61 . 1 . 1 5 5 ARG CA C 13 59.837 0.000 . 1 . . . . A 5 ARG CA . 34705 1 62 . 1 . 1 5 5 ARG CB C 13 29.889 0.000 . 1 . . . . A 5 ARG CB . 34705 1 63 . 1 . 1 5 5 ARG CG C 13 27.533 0.000 . 1 . . . . A 5 ARG CG . 34705 1 64 . 1 . 1 5 5 ARG CD C 13 43.639 0.000 . 1 . . . . A 5 ARG CD . 34705 1 65 . 1 . 1 5 5 ARG N N 15 119.108 0.000 . 1 . . . . A 5 ARG N . 34705 1 66 . 1 . 1 5 5 ARG NE N 15 84.077 0.000 . 1 . . . . A 5 ARG NE . 34705 1 67 . 1 . 1 6 6 ARG H H 1 7.535 0.000 . 1 . . . . A 6 ARG H . 34705 1 68 . 1 . 1 6 6 ARG HA H 1 4.084 0.000 . 1 . . . . A 6 ARG HA . 34705 1 69 . 1 . 1 6 6 ARG HB2 H 1 1.946 0.000 . 2 . . . . A 6 ARG HB2 . 34705 1 70 . 1 . 1 6 6 ARG HB3 H 1 1.882 0.000 . 2 . . . . A 6 ARG HB3 . 34705 1 71 . 1 . 1 6 6 ARG HG2 H 1 1.689 0.000 . 2 . . . . A 6 ARG HG2 . 34705 1 72 . 1 . 1 6 6 ARG HG3 H 1 1.689 0.000 . 2 . . . . A 6 ARG HG3 . 34705 1 73 . 1 . 1 6 6 ARG HD2 H 1 3.242 0.000 . 2 . . . . A 6 ARG HD2 . 34705 1 74 . 1 . 1 6 6 ARG HD3 H 1 3.242 0.000 . 2 . . . . A 6 ARG HD3 . 34705 1 75 . 1 . 1 6 6 ARG HE H 1 7.473 0.000 . 1 . . . . A 6 ARG HE . 34705 1 76 . 1 . 1 6 6 ARG CA C 13 58.525 0.000 . 1 . . . . A 6 ARG CA . 34705 1 77 . 1 . 1 6 6 ARG CB C 13 29.913 0.000 . 1 . . . . A 6 ARG CB . 34705 1 78 . 1 . 1 6 6 ARG CG C 13 27.015 0.000 . 1 . . . . A 6 ARG CG . 34705 1 79 . 1 . 1 6 6 ARG CD C 13 43.281 0.000 . 1 . . . . A 6 ARG CD . 34705 1 80 . 1 . 1 6 6 ARG N N 15 117.772 0.000 . 1 . . . . A 6 ARG N . 34705 1 81 . 1 . 1 6 6 ARG NE N 15 84.177 0.000 . 1 . . . . A 6 ARG NE . 34705 1 82 . 1 . 1 7 7 LEU H H 1 7.901 0.000 . 1 . . . . A 7 LEU H . 34705 1 83 . 1 . 1 7 7 LEU HA H 1 4.173 0.000 . 1 . . . . A 7 LEU HA . 34705 1 84 . 1 . 1 7 7 LEU HB2 H 1 1.994 0.000 . 2 . . . . A 7 LEU HB2 . 34705 1 85 . 1 . 1 7 7 LEU HB3 H 1 1.659 0.000 . 2 . . . . A 7 LEU HB3 . 34705 1 86 . 1 . 1 7 7 LEU HG H 1 1.843 0.000 . 1 . . . . A 7 LEU HG . 34705 1 87 . 1 . 1 7 7 LEU HD11 H 1 0.969 0.000 . 2 . . . . A 7 LEU HD11 . 34705 1 88 . 1 . 1 7 7 LEU HD12 H 1 0.969 0.000 . 2 . . . . A 7 LEU HD12 . 34705 1 89 . 1 . 1 7 7 LEU HD13 H 1 0.969 0.000 . 2 . . . . A 7 LEU HD13 . 34705 1 90 . 1 . 1 7 7 LEU HD21 H 1 0.940 0.000 . 2 . . . . A 7 LEU HD21 . 34705 1 91 . 1 . 1 7 7 LEU HD22 H 1 0.940 0.000 . 2 . . . . A 7 LEU HD22 . 34705 1 92 . 1 . 1 7 7 LEU HD23 H 1 0.940 0.000 . 2 . . . . A 7 LEU HD23 . 34705 1 93 . 1 . 1 7 7 LEU CA C 13 58.237 0.000 . 1 . . . . A 7 LEU CA . 34705 1 94 . 1 . 1 7 7 LEU CB C 13 42.510 0.000 . 1 . . . . A 7 LEU CB . 34705 1 95 . 1 . 1 7 7 LEU CG C 13 27.265 0.000 . 1 . . . . A 7 LEU CG . 34705 1 96 . 1 . 1 7 7 LEU CD1 C 13 24.019 0.000 . 1 . . . . A 7 LEU CD1 . 34705 1 97 . 1 . 1 7 7 LEU CD2 C 13 25.683 0.000 . 1 . . . . A 7 LEU CD2 . 34705 1 98 . 1 . 1 7 7 LEU N N 15 118.615 0.000 . 1 . . . . A 7 LEU N . 34705 1 99 . 1 . 1 8 8 ILE H H 1 7.896 0.000 . 1 . . . . A 8 ILE H . 34705 1 100 . 1 . 1 8 8 ILE HA H 1 3.926 0.000 . 1 . . . . A 8 ILE HA . 34705 1 101 . 1 . 1 8 8 ILE HB H 1 2.069 0.000 . 1 . . . . A 8 ILE HB . 34705 1 102 . 1 . 1 8 8 ILE HG12 H 1 1.962 0.000 . 2 . . . . A 8 ILE HG12 . 34705 1 103 . 1 . 1 8 8 ILE HG13 H 1 1.335 0.000 . 2 . . . . A 8 ILE HG13 . 34705 1 104 . 1 . 1 8 8 ILE HG21 H 1 1.041 0.000 . 1 . . . . A 8 ILE HG21 . 34705 1 105 . 1 . 1 8 8 ILE HG22 H 1 1.041 0.000 . 1 . . . . A 8 ILE HG22 . 34705 1 106 . 1 . 1 8 8 ILE HG23 H 1 1.041 0.000 . 1 . . . . A 8 ILE HG23 . 34705 1 107 . 1 . 1 8 8 ILE HD11 H 1 1.022 0.000 . 1 . . . . A 8 ILE HD11 . 34705 1 108 . 1 . 1 8 8 ILE HD12 H 1 1.022 0.000 . 1 . . . . A 8 ILE HD12 . 34705 1 109 . 1 . 1 8 8 ILE HD13 H 1 1.022 0.000 . 1 . . . . A 8 ILE HD13 . 34705 1 110 . 1 . 1 8 8 ILE CA C 13 65.059 0.000 . 1 . . . . A 8 ILE CA . 34705 1 111 . 1 . 1 8 8 ILE CB C 13 38.268 0.000 . 1 . . . . A 8 ILE CB . 34705 1 112 . 1 . 1 8 8 ILE CG1 C 13 29.304 0.000 . 1 . . . . A 8 ILE CG1 . 34705 1 113 . 1 . 1 8 8 ILE CG2 C 13 18.081 0.000 . 1 . . . . A 8 ILE CG2 . 34705 1 114 . 1 . 1 8 8 ILE CD1 C 13 13.750 0.000 . 1 . . . . A 8 ILE CD1 . 34705 1 115 . 1 . 1 8 8 ILE N N 15 117.094 0.000 . 1 . . . . A 8 ILE N . 34705 1 116 . 1 . 1 9 9 PHE H H 1 8.239 0.000 . 1 . . . . A 9 PHE H . 34705 1 117 . 1 . 1 9 9 PHE HA H 1 4.423 0.000 . 1 . . . . A 9 PHE HA . 34705 1 118 . 1 . 1 9 9 PHE HB2 H 1 3.265 0.000 . 2 . . . . A 9 PHE HB2 . 34705 1 119 . 1 . 1 9 9 PHE HB3 H 1 3.265 0.000 . 2 . . . . A 9 PHE HB3 . 34705 1 120 . 1 . 1 9 9 PHE HD1 H 1 7.355 0.000 . 1 . . . . A 9 PHE HD1 . 34705 1 121 . 1 . 1 9 9 PHE HD2 H 1 7.355 0.000 . 1 . . . . A 9 PHE HD2 . 34705 1 122 . 1 . 1 9 9 PHE HE1 H 1 7.310 0.000 . 1 . . . . A 9 PHE HE1 . 34705 1 123 . 1 . 1 9 9 PHE HE2 H 1 7.310 0.000 . 1 . . . . A 9 PHE HE2 . 34705 1 124 . 1 . 1 9 9 PHE CA C 13 60.875 0.000 . 1 . . . . A 9 PHE CA . 34705 1 125 . 1 . 1 9 9 PHE CB C 13 38.626 0.000 . 1 . . . . A 9 PHE CB . 34705 1 126 . 1 . 1 9 9 PHE N N 15 118.695 0.000 . 1 . . . . A 9 PHE N . 34705 1 127 . 1 . 1 10 10 ASN H H 1 8.442 0.000 . 1 . . . . A 10 ASN H . 34705 1 128 . 1 . 1 10 10 ASN HA H 1 4.496 0.000 . 1 . . . . A 10 ASN HA . 34705 1 129 . 1 . 1 10 10 ASN HB2 H 1 2.982 0.000 . 1 . . . . A 10 ASN HB2 . 34705 1 130 . 1 . 1 10 10 ASN HB3 H 1 2.785 0.000 . 1 . . . . A 10 ASN HB3 . 34705 1 131 . 1 . 1 10 10 ASN HD21 H 1 7.528 0.000 . 2 . . . . A 10 ASN HD21 . 34705 1 132 . 1 . 1 10 10 ASN HD22 H 1 6.882 0.000 . 2 . . . . A 10 ASN HD22 . 34705 1 133 . 1 . 1 10 10 ASN CA C 13 55.455 0.000 . 1 . . . . A 10 ASN CA . 34705 1 134 . 1 . 1 10 10 ASN CB C 13 38.566 0.000 . 1 . . . . A 10 ASN CB . 34705 1 135 . 1 . 1 10 10 ASN N N 15 116.749 0.000 . 1 . . . . A 10 ASN N . 34705 1 136 . 1 . 1 10 10 ASN ND2 N 15 110.649 0.000 . 1 . . . . A 10 ASN ND2 . 34705 1 137 . 1 . 1 11 11 TYR H H 1 7.881 0.000 . 1 . . . . A 11 TYR H . 34705 1 138 . 1 . 1 11 11 TYR HA H 1 4.182 0.000 . 1 . . . . A 11 TYR HA . 34705 1 139 . 1 . 1 11 11 TYR HB2 H 1 2.953 0.000 . 1 . . . . A 11 TYR HB2 . 34705 1 140 . 1 . 1 11 11 TYR HB3 H 1 2.766 0.000 . 1 . . . . A 11 TYR HB3 . 34705 1 141 . 1 . 1 11 11 TYR HD1 H 1 6.593 0.000 . 1 . . . . A 11 TYR HD1 . 34705 1 142 . 1 . 1 11 11 TYR HD2 H 1 6.593 0.000 . 1 . . . . A 11 TYR HD2 . 34705 1 143 . 1 . 1 11 11 TYR HE1 H 1 6.559 0.000 . 1 . . . . A 11 TYR HE1 . 34705 1 144 . 1 . 1 11 11 TYR HE2 H 1 6.559 0.000 . 1 . . . . A 11 TYR HE2 . 34705 1 145 . 1 . 1 11 11 TYR CA C 13 61.259 0.000 . 1 . . . . A 11 TYR CA . 34705 1 146 . 1 . 1 11 11 TYR CB C 13 39.200 0.000 . 1 . . . . A 11 TYR CB . 34705 1 147 . 1 . 1 11 11 TYR N N 15 119.137 0.000 . 1 . . . . A 11 TYR N . 34705 1 148 . 1 . 1 12 12 PHE H H 1 7.766 0.000 . 1 . . . . A 12 PHE H . 34705 1 149 . 1 . 1 12 12 PHE HA H 1 4.339 0.000 . 1 . . . . A 12 PHE HA . 34705 1 150 . 1 . 1 12 12 PHE HB2 H 1 2.911 0.000 . 1 . . . . A 12 PHE HB2 . 34705 1 151 . 1 . 1 12 12 PHE HB3 H 1 3.319 0.000 . 1 . . . . A 12 PHE HB3 . 34705 1 152 . 1 . 1 12 12 PHE HD1 H 1 7.525 0.000 . 1 . . . . A 12 PHE HD1 . 34705 1 153 . 1 . 1 12 12 PHE HD2 H 1 7.525 0.000 . 1 . . . . A 12 PHE HD2 . 34705 1 154 . 1 . 1 12 12 PHE HE1 H 1 7.313 0.000 . 1 . . . . A 12 PHE HE1 . 34705 1 155 . 1 . 1 12 12 PHE HE2 H 1 7.313 0.000 . 1 . . . . A 12 PHE HE2 . 34705 1 156 . 1 . 1 12 12 PHE HZ H 1 7.186 0.000 . 1 . . . . A 12 PHE HZ . 34705 1 157 . 1 . 1 12 12 PHE CA C 13 59.297 0.000 . 1 . . . . A 12 PHE CA . 34705 1 158 . 1 . 1 12 12 PHE CB C 13 40.253 0.000 . 1 . . . . A 12 PHE CB . 34705 1 159 . 1 . 1 12 12 PHE N N 15 114.717 0.000 . 1 . . . . A 12 PHE N . 34705 1 160 . 1 . 1 13 13 NH2 N N 15 104.807 0.000 . 1 . . . . A 13 NH2 N . 34705 1 161 . 1 . 1 13 13 NH2 HN1 H 1 7.253 0.000 . 1 . . . . A 13 NH2 HN1 . 34705 1 162 . 1 . 1 13 13 NH2 HN2 H 1 7.086 0.000 . 1 . . . . A 13 NH2 HN2 . 34705 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 34705 _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _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 8.442 8.442 0 U 0.000e+00 0.00e+00 - 0 5 5 0 # H/H N10 2 8.442 2.982 0 U 0.000e+00 0.00e+00 - 0 5 22 0 # H/HB3 N10 3 8.442 2.785 0 U 0.000e+00 0.00e+00 - 0 5 21 0 # H/HB2 N10 4 8.442 4.496 0 U 0.000e+00 0.00e+00 - 0 5 6 0 # H/HA N10 5 2.982 8.442 0 U 0.000e+00 0.00e+00 - 0 22 5 0 # HB3/H N10 6 2.982 2.982 0 U 0.000e+00 0.00e+00 - 0 22 22 0 # HB3/HB3 N10 7 2.982 2.785 0 U 0.000e+00 0.00e+00 - 0 22 21 0 # HB3/HB2 N10 8 2.982 4.496 0 U 0.000e+00 0.00e+00 - 0 22 6 0 # HB3/HA N10 9 1.041 1.041 0 U 0.000e+00 0.00e+00 - 0 75 75 0 # HG2/HG2 I8 10 1.041 1.335 0 U 0.000e+00 0.00e+00 - 0 75 37 0 # HG2/HG13 I8 11 1.041 1.022 0 U 0.000e+00 0.00e+00 - 0 75 56 0 # HG2/HD1 I8 12 1.041 3.926 0 U 0.000e+00 0.00e+00 - 0 75 20 0 # HG2/HA I8 13 1.041 1.962 0 U 0.000e+00 0.00e+00 - 0 75 36 0 # HG2/HG12 I8 14 1.041 7.896 0 U 0.000e+00 0.00e+00 - 0 75 19 0 # HG2/H I8 15 1.041 2.069 0 U 0.000e+00 0.00e+00 - 0 75 35 0 # HG2/HB I8 16 3.158 3.158 0 U 0.000e+00 0.00e+00 - 0 46 46 0 # HD/HD R3 17 3.158 4.182 0 U 0.000e+00 0.00e+00 - 0 46 4 0 # HD/HA R3 18 3.158 1.898 0 U 0.000e+00 0.00e+00 - 0 46 49 0 # HD/HB R3 19 3.158 8.810 0 U 0.000e+00 0.00e+00 - 0 46 3 0 # HD/H R3 20 3.158 1.630 0 U 0.000e+00 0.00e+00 - 0 46 48 0 # HD/HG2 R3 21 3.158 7.507 0 U 0.000e+00 0.00e+00 - 0 46 102 0 # HD/HE R3 22 3.158 1.517 0 U 0.000e+00 0.00e+00 - 0 46 47 0 # HD/HG3 R3 23 6.559 6.559 0 U 0.000e+00 0.00e+00 - 0 112 112 0 # HE/HE Y11 24 6.559 6.593 0 U 0.000e+00 0.00e+00 - 0 112 113 0 # HE/HD Y11 25 3.263 3.263 0 U 0.000e+00 0.00e+00 - 0 80 80 0 # HB3/HB3 W4 26 3.263 4.392 0 U 0.000e+00 0.00e+00 - 0 80 8 0 # HB3/HA W4 27 3.263 8.270 0 U 0.000e+00 0.00e+00 - 0 80 7 0 # HB3/H W4 28 3.263 3.399 0 U 0.000e+00 0.00e+00 - 0 80 42 0 # HB3/HB2 W4 29 8.239 8.239 0 U 0.000e+00 0.00e+00 - 0 9 9 0 # H/H F9 30 8.239 3.265 0 U 0.000e+00 0.00e+00 - 0 9 23 0 # H/HB F9 31 8.239 4.423 0 U 0.000e+00 0.00e+00 - 0 9 10 0 # H/HA F9 32 3.319 3.319 0 U 0.000e+00 0.00e+00 - 0 27 27 0 # HB2/HB2 F12 33 3.319 4.339 0 U 0.000e+00 0.00e+00 - 0 27 12 0 # HB2/HA F12 34 3.319 7.766 0 U 0.000e+00 0.00e+00 - 0 27 11 0 # HB2/H F12 35 3.319 2.911 0 U 0.000e+00 0.00e+00 - 0 27 28 0 # HB2/HB3 F12 36 1.062 1.062 0 U 0.000e+00 0.00e+00 - 0 52 52 0 # HG2/HG2 R5 37 1.062 1.394 0 U 0.000e+00 0.00e+00 - 0 52 60 0 # HG2/HB3 R5 38 1.062 3.693 0 U 0.000e+00 0.00e+00 - 0 52 45 0 # HG2/HA R5 39 1.062 3.018 0 U 0.000e+00 0.00e+00 - 0 52 104 0 # HG2/HD3 R5 40 1.062 7.603 0 U 0.000e+00 0.00e+00 - 0 52 44 0 # HG2/H R5 41 1.062 7.479 0 U 0.000e+00 0.00e+00 - 0 52 103 0 # HG2/HE R5 42 1.062 1.628 0 U 0.000e+00 0.00e+00 - 0 52 55 0 # HG2/HB2 R5 43 1.062 3.054 0 U 0.000e+00 0.00e+00 - 0 52 88 0 # HG2/HD2 R5 44 1.062 1.088 0 U 0.000e+00 0.00e+00 - 0 52 87 0 # HG2/HG3 R5 45 4.182 4.182 0 U 0.000e+00 0.00e+00 - 0 16 16 0 # HA/HA Y11 46 4.182 2.953 0 U 0.000e+00 0.00e+00 - 0 16 26 0 # HA/HB3 Y11 47 4.182 7.881 0 U 0.000e+00 0.00e+00 - 0 16 15 0 # HA/H Y11 48 4.182 2.766 0 U 0.000e+00 0.00e+00 - 0 16 24 0 # HA/HB2 Y11 49 1.659 1.659 0 U 0.000e+00 0.00e+00 - 0 68 68 0 # HB3/HB3 L7 50 1.659 4.173 0 U 0.000e+00 0.00e+00 - 0 68 14 0 # HB3/HA L7 51 1.659 1.843 0 U 0.000e+00 0.00e+00 - 0 68 74 0 # HB3/HG L7 52 1.659 1.994 0 U 0.000e+00 0.00e+00 - 0 68 65 0 # HB3/HB2 L7 53 1.659 7.901 0 U 0.000e+00 0.00e+00 - 0 68 13 0 # HB3/H L7 54 1.659 0.940 0 U 0.000e+00 0.00e+00 - 0 68 73 0 # HB3/HD2 L7 55 1.659 0.969 0 U 0.000e+00 0.00e+00 - 0 68 64 0 # HB3/HD1 L7 56 7.144 7.144 0 U 0.000e+00 0.00e+00 - 0 85 85 0 # HH2/HH2 W4 57 7.144 7.579 0 U 0.000e+00 0.00e+00 - 0 85 84 0 # HH2/HZ2 W4 58 7.144 7.402 0 U 0.000e+00 0.00e+00 - 0 85 82 0 # HH2/HE3 W4 59 7.144 6.950 0 U 0.000e+00 0.00e+00 - 0 85 86 0 # HH2/HZ3 W4 60 7.355 7.355 0 U 0.000e+00 0.00e+00 - 0 105 105 0 # HD/HD F9 61 7.355 7.310 0 U 0.000e+00 0.00e+00 - 0 105 106 0 # HD/HE F9 62 4.173 1.659 0 U 0.000e+00 0.00e+00 - 0 14 68 0 # HA/HB3 L7 63 4.173 4.173 0 U 0.000e+00 0.00e+00 - 0 14 14 0 # HA/HA L7 64 4.173 1.843 0 U 0.000e+00 0.00e+00 - 0 14 74 0 # HA/HG L7 65 4.173 1.994 0 U 0.000e+00 0.00e+00 - 0 14 65 0 # HA/HB2 L7 66 4.173 7.901 0 U 0.000e+00 0.00e+00 - 0 14 13 0 # HA/H L7 67 4.173 0.940 0 U 0.000e+00 0.00e+00 - 0 14 73 0 # HA/HD2 L7 68 4.173 0.969 0 U 0.000e+00 0.00e+00 - 0 14 64 0 # HA/HD1 L7 69 1.642 1.642 0 U 0.000e+00 0.00e+00 - 0 40 40 0 # HB3/HB3 K2 70 1.642 1.505 0 U 0.000e+00 0.00e+00 - 0 40 93 0 # HB3/HD3 K2 71 1.642 4.373 0 U 0.000e+00 0.00e+00 - 0 40 2 0 # HB3/HA K2 72 1.642 2.995 0 U 0.000e+00 0.00e+00 - 0 40 92 0 # HB3/HE K2 73 1.642 8.999 0 U 0.000e+00 0.00e+00 - 0 40 1 0 # HB3/H K2 74 1.642 1.464 0 U 0.000e+00 0.00e+00 - 0 40 90 0 # HB3/HG2 K2 75 1.642 1.413 0 U 0.000e+00 0.00e+00 - 0 40 89 0 # HB3/HG3 K2 76 1.642 1.730 0 U 0.000e+00 0.00e+00 - 0 40 41 0 # HB3/HB2 K2 77 1.642 1.557 0 U 0.000e+00 0.00e+00 - 0 40 165 0 # HB3/HD2 K2 78 1.394 1.062 0 U 0.000e+00 0.00e+00 - 0 60 52 0 # HB3/HG2 R5 79 1.394 1.394 0 U 0.000e+00 0.00e+00 - 0 60 60 0 # HB3/HB3 R5 80 1.394 3.693 0 U 0.000e+00 0.00e+00 - 0 60 45 0 # HB3/HA R5 81 1.394 3.018 0 U 0.000e+00 0.00e+00 - 0 60 104 0 # HB3/HD3 R5 82 1.394 7.603 0 U 0.000e+00 0.00e+00 - 0 60 44 0 # HB3/H R5 83 1.394 7.479 0 U 0.000e+00 0.00e+00 - 0 60 103 0 # HB3/HE R5 84 1.394 1.628 0 U 0.000e+00 0.00e+00 - 0 60 55 0 # HB3/HB2 R5 85 1.394 3.054 0 U 0.000e+00 0.00e+00 - 0 60 88 0 # HB3/HD2 R5 86 1.394 1.088 0 U 0.000e+00 0.00e+00 - 0 60 87 0 # HB3/HG3 R5 87 2.785 8.442 0 U 0.000e+00 0.00e+00 - 0 21 5 0 # HB2/H N10 88 2.785 2.982 0 U 0.000e+00 0.00e+00 - 0 21 22 0 # HB2/HB3 N10 89 2.785 2.785 0 U 0.000e+00 0.00e+00 - 0 21 21 0 # HB2/HB2 N10 90 2.785 4.496 0 U 0.000e+00 0.00e+00 - 0 21 6 0 # HB2/HA N10 91 1.843 1.659 0 U 0.000e+00 0.00e+00 - 0 74 68 0 # HG/HB3 L7 92 1.843 4.173 0 U 0.000e+00 0.00e+00 - 0 74 14 0 # HG/HA L7 93 1.843 1.843 0 U 0.000e+00 0.00e+00 - 0 74 74 0 # HG/HG L7 94 1.843 1.994 0 U 0.000e+00 0.00e+00 - 0 74 65 0 # HG/HB2 L7 95 1.843 7.901 0 U 0.000e+00 0.00e+00 - 0 74 13 0 # HG/H L7 96 1.843 0.940 0 U 0.000e+00 0.00e+00 - 0 74 73 0 # HG/HD2 L7 97 1.843 0.969 0 U 0.000e+00 0.00e+00 - 0 74 64 0 # HG/HD1 L7 98 3.693 1.062 0 U 0.000e+00 0.00e+00 - 0 45 52 0 # HA/HG2 R5 99 3.693 1.394 0 U 0.000e+00 0.00e+00 - 0 45 60 0 # HA/HB3 R5 100 3.693 3.693 0 U 0.000e+00 0.00e+00 - 0 45 45 0 # HA/HA R5 101 3.693 3.018 0 U 0.000e+00 0.00e+00 - 0 45 104 0 # HA/HD3 R5 102 3.693 7.603 0 U 0.000e+00 0.00e+00 - 0 45 44 0 # HA/H R5 103 3.693 7.479 0 U 0.000e+00 0.00e+00 - 0 45 103 0 # HA/HE R5 104 3.693 1.628 0 U 0.000e+00 0.00e+00 - 0 45 55 0 # HA/HB2 R5 105 3.693 3.054 0 U 0.000e+00 0.00e+00 - 0 45 88 0 # HA/HD2 R5 106 3.693 1.088 0 U 0.000e+00 0.00e+00 - 0 45 87 0 # HA/HG3 R5 107 1.994 1.659 0 U 0.000e+00 0.00e+00 - 0 65 68 0 # HB2/HB3 L7 108 1.994 4.173 0 U 0.000e+00 0.00e+00 - 0 65 14 0 # HB2/HA L7 109 1.994 1.843 0 U 0.000e+00 0.00e+00 - 0 65 74 0 # HB2/HG L7 110 1.994 1.994 0 U 0.000e+00 0.00e+00 - 0 65 65 0 # HB2/HB2 L7 111 1.994 7.901 0 U 0.000e+00 0.00e+00 - 0 65 13 0 # HB2/H L7 112 1.994 0.940 0 U 0.000e+00 0.00e+00 - 0 65 73 0 # HB2/HD2 L7 113 1.994 0.969 0 U 0.000e+00 0.00e+00 - 0 65 64 0 # HB2/HD1 L7 114 4.392 3.263 0 U 0.000e+00 0.00e+00 - 0 8 80 0 # HA/HB3 W4 115 4.392 4.392 0 U 0.000e+00 0.00e+00 - 0 8 8 0 # HA/HA W4 116 4.392 8.270 0 U 0.000e+00 0.00e+00 - 0 8 7 0 # HA/H W4 117 4.392 3.399 0 U 0.000e+00 0.00e+00 - 0 8 42 0 # HA/HB2 W4 118 2.953 4.182 0 U 0.000e+00 0.00e+00 - 0 26 16 0 # HB3/HA Y11 119 2.953 2.953 0 U 0.000e+00 0.00e+00 - 0 26 26 0 # HB3/HB3 Y11 120 2.953 7.881 0 U 0.000e+00 0.00e+00 - 0 26 15 0 # HB3/H Y11 121 2.953 2.766 0 U 0.000e+00 0.00e+00 - 0 26 24 0 # HB3/HB2 Y11 122 3.242 3.242 0 U 0.000e+00 0.00e+00 - 0 51 51 0 # HD/HD R6 123 3.242 1.882 0 U 0.000e+00 0.00e+00 - 0 51 63 0 # HD/HB3 R6 124 3.242 4.084 0 U 0.000e+00 0.00e+00 - 0 51 18 0 # HD/HA R6 125 3.242 1.946 0 U 0.000e+00 0.00e+00 - 0 51 62 0 # HD/HB2 R6 126 3.242 7.473 0 U 0.000e+00 0.00e+00 - 0 51 101 0 # HD/HE R6 127 3.242 7.535 0 U 0.000e+00 0.00e+00 - 0 51 17 0 # HD/H R6 128 3.242 1.689 0 U 0.000e+00 0.00e+00 - 0 51 61 0 # HD/HG R6 129 7.881 4.182 0 U 0.000e+00 0.00e+00 - 0 15 16 0 # H/HA Y11 130 7.881 2.953 0 U 0.000e+00 0.00e+00 - 0 15 26 0 # H/HB3 Y11 131 7.881 7.881 0 U 0.000e+00 0.00e+00 - 0 15 15 0 # H/H Y11 132 7.881 2.766 0 U 0.000e+00 0.00e+00 - 0 15 24 0 # H/HB2 Y11 133 7.579 7.144 0 U 0.000e+00 0.00e+00 - 0 84 85 0 # HZ2/HH2 W4 134 7.579 7.579 0 U 0.000e+00 0.00e+00 - 0 84 84 0 # HZ2/HZ2 W4 135 7.579 7.402 0 U 0.000e+00 0.00e+00 - 0 84 82 0 # HZ2/HE3 W4 136 7.579 6.950 0 U 0.000e+00 0.00e+00 - 0 84 86 0 # HZ2/HZ3 W4 137 3.018 1.062 0 U 0.000e+00 0.00e+00 - 0 104 52 0 # HD3/HG2 R5 138 3.018 1.394 0 U 0.000e+00 0.00e+00 - 0 104 60 0 # HD3/HB3 R5 139 3.018 3.693 0 U 0.000e+00 0.00e+00 - 0 104 45 0 # HD3/HA R5 140 3.018 3.018 0 U 0.000e+00 0.00e+00 - 0 104 104 0 # HD3/HD3 R5 141 3.018 7.603 0 U 0.000e+00 0.00e+00 - 0 104 44 0 # HD3/H R5 142 3.018 7.479 0 U 0.000e+00 0.00e+00 - 0 104 103 0 # HD3/HE R5 143 3.018 1.628 0 U 0.000e+00 0.00e+00 - 0 104 55 0 # HD3/HB2 R5 144 3.018 3.054 0 U 0.000e+00 0.00e+00 - 0 104 88 0 # HD3/HD2 R5 145 3.018 1.088 0 U 0.000e+00 0.00e+00 - 0 104 87 0 # HD3/HG3 R5 146 7.901 1.659 0 U 0.000e+00 0.00e+00 - 0 13 68 0 # H/HB3 L7 147 7.901 4.173 0 U 0.000e+00 0.00e+00 - 0 13 14 0 # H/HA L7 148 7.901 1.843 0 U 0.000e+00 0.00e+00 - 0 13 74 0 # H/HG L7 149 7.901 1.994 0 U 0.000e+00 0.00e+00 - 0 13 65 0 # H/HB2 L7 150 7.901 7.901 0 U 0.000e+00 0.00e+00 - 0 13 13 0 # H/H L7 151 7.901 0.940 0 U 0.000e+00 0.00e+00 - 0 13 73 0 # H/HD2 L7 152 7.901 0.969 0 U 0.000e+00 0.00e+00 - 0 13 64 0 # H/HD1 L7 153 1.335 1.041 0 U 0.000e+00 0.00e+00 - 0 37 75 0 # HG13/HG2 I8 154 1.335 1.335 0 U 0.000e+00 0.00e+00 - 0 37 37 0 # HG13/HG13 I8 155 1.335 1.022 0 U 0.000e+00 0.00e+00 - 0 37 56 0 # HG13/HD1 I8 156 1.335 3.926 0 U 0.000e+00 0.00e+00 - 0 37 20 0 # HG13/HA I8 157 1.335 1.962 0 U 0.000e+00 0.00e+00 - 0 37 36 0 # HG13/HG12 I8 158 1.335 7.896 0 U 0.000e+00 0.00e+00 - 0 37 19 0 # HG13/H I8 159 1.335 2.069 0 U 0.000e+00 0.00e+00 - 0 37 35 0 # HG13/HB I8 160 1.022 1.041 0 U 0.000e+00 0.00e+00 - 0 56 75 0 # HD1/HG2 I8 161 1.022 1.335 0 U 0.000e+00 0.00e+00 - 0 56 37 0 # HD1/HG13 I8 162 1.022 1.022 0 U 0.000e+00 0.00e+00 - 0 56 56 0 # HD1/HD1 I8 163 1.022 3.926 0 U 0.000e+00 0.00e+00 - 0 56 20 0 # HD1/HA I8 164 1.022 1.962 0 U 0.000e+00 0.00e+00 - 0 56 36 0 # HD1/HG12 I8 165 1.022 7.896 0 U 0.000e+00 0.00e+00 - 0 56 19 0 # HD1/H I8 166 1.022 2.069 0 U 0.000e+00 0.00e+00 - 0 56 35 0 # HD1/HB I8 167 4.182 3.158 0 U 0.000e+00 0.00e+00 - 0 4 46 0 # HA/HD R3 168 4.182 4.182 0 U 0.000e+00 0.00e+00 - 0 4 4 0 # HA/HA R3 169 4.182 1.898 0 U 0.000e+00 0.00e+00 - 0 4 49 0 # HA/HB R3 170 4.182 8.810 0 U 0.000e+00 0.00e+00 - 0 4 3 0 # HA/H R3 171 4.182 1.630 0 U 0.000e+00 0.00e+00 - 0 4 48 0 # HA/HG2 R3 172 4.182 7.507 0 U 0.000e+00 0.00e+00 - 0 4 102 0 # HA/HE R3 173 4.182 1.517 0 U 0.000e+00 0.00e+00 - 0 4 47 0 # HA/HG3 R3 174 3.926 1.041 0 U 0.000e+00 0.00e+00 - 0 20 75 0 # HA/HG2 I8 175 3.926 1.335 0 U 0.000e+00 0.00e+00 - 0 20 37 0 # HA/HG13 I8 176 3.926 1.022 0 U 0.000e+00 0.00e+00 - 0 20 56 0 # HA/HD1 I8 177 3.926 3.926 0 U 0.000e+00 0.00e+00 - 0 20 20 0 # HA/HA I8 178 3.926 1.962 0 U 0.000e+00 0.00e+00 - 0 20 36 0 # HA/HG12 I8 179 3.926 7.896 0 U 0.000e+00 0.00e+00 - 0 20 19 0 # HA/H I8 180 3.926 2.069 0 U 0.000e+00 0.00e+00 - 0 20 35 0 # HA/HB I8 181 0.940 1.659 0 U 0.000e+00 0.00e+00 - 0 73 68 0 # HD2/HB3 L7 182 0.940 4.173 0 U 0.000e+00 0.00e+00 - 0 73 14 0 # HD2/HA L7 183 0.940 1.843 0 U 0.000e+00 0.00e+00 - 0 73 74 0 # HD2/HG L7 184 0.940 1.994 0 U 0.000e+00 0.00e+00 - 0 73 65 0 # HD2/HB2 L7 185 0.940 7.901 0 U 0.000e+00 0.00e+00 - 0 73 13 0 # HD2/H L7 186 0.940 0.940 0 U 0.000e+00 0.00e+00 - 0 73 73 0 # HD2/HD2 L7 187 0.940 0.969 0 U 0.000e+00 0.00e+00 - 0 73 64 0 # HD2/HD1 L7 188 1.505 1.642 0 U 0.000e+00 0.00e+00 - 0 93 40 0 # HD3/HB3 K2 189 1.505 1.505 0 U 0.000e+00 0.00e+00 - 0 93 93 0 # HD3/HD3 K2 190 1.505 4.373 0 U 0.000e+00 0.00e+00 - 0 93 2 0 # HD3/HA K2 191 1.505 2.995 0 U 0.000e+00 0.00e+00 - 0 93 92 0 # HD3/HE K2 192 1.505 8.999 0 U 0.000e+00 0.00e+00 - 0 93 1 0 # HD3/H K2 193 1.505 1.464 0 U 0.000e+00 0.00e+00 - 0 93 90 0 # HD3/HG2 K2 194 1.505 1.413 0 U 0.000e+00 0.00e+00 - 0 93 89 0 # HD3/HG3 K2 195 1.505 1.730 0 U 0.000e+00 0.00e+00 - 0 93 41 0 # HD3/HB2 K2 196 1.505 1.557 0 U 0.000e+00 0.00e+00 - 0 93 165 0 # HD3/HD2 K2 197 7.603 1.062 0 U 0.000e+00 0.00e+00 - 0 44 52 0 # H/HG2 R5 198 7.603 1.394 0 U 0.000e+00 0.00e+00 - 0 44 60 0 # H/HB3 R5 199 7.603 3.693 0 U 0.000e+00 0.00e+00 - 0 44 45 0 # H/HA R5 200 7.603 3.018 0 U 0.000e+00 0.00e+00 - 0 44 104 0 # H/HD3 R5 201 7.603 7.603 0 U 0.000e+00 0.00e+00 - 0 44 44 0 # H/H R5 202 7.603 7.479 0 U 0.000e+00 0.00e+00 - 0 44 103 0 # H/HE R5 203 7.603 1.628 0 U 0.000e+00 0.00e+00 - 0 44 55 0 # H/HB2 R5 204 7.603 3.054 0 U 0.000e+00 0.00e+00 - 0 44 88 0 # H/HD2 R5 205 7.603 1.088 0 U 0.000e+00 0.00e+00 - 0 44 87 0 # H/HG3 R5 206 0.969 1.659 0 U 0.000e+00 0.00e+00 - 0 64 68 0 # HD1/HB3 L7 207 0.969 4.173 0 U 0.000e+00 0.00e+00 - 0 64 14 0 # HD1/HA L7 208 0.969 1.843 0 U 0.000e+00 0.00e+00 - 0 64 74 0 # HD1/HG L7 209 0.969 1.994 0 U 0.000e+00 0.00e+00 - 0 64 65 0 # HD1/HB2 L7 210 0.969 7.901 0 U 0.000e+00 0.00e+00 - 0 64 13 0 # HD1/H L7 211 0.969 0.940 0 U 0.000e+00 0.00e+00 - 0 64 73 0 # HD1/HD2 L7 212 0.969 0.969 0 U 0.000e+00 0.00e+00 - 0 64 64 0 # HD1/HD1 L7 213 7.086 7.086 0 U 0.000e+00 0.00e+00 - 0 126 126 0 # H2/H2 X13 214 7.086 7.253 0 U 0.000e+00 0.00e+00 - 0 126 125 0 # H2/H1 X13 215 7.186 7.186 0 U 0.000e+00 0.00e+00 - 0 78 78 0 # HZ/HZ F12 216 7.186 7.313 0 U 0.000e+00 0.00e+00 - 0 78 77 0 # HZ/HE F12 217 7.186 7.525 0 U 0.000e+00 0.00e+00 - 0 78 76 0 # HZ/HD F12 218 8.270 3.263 0 U 0.000e+00 0.00e+00 - 0 7 80 0 # H/HB3 W4 219 8.270 4.392 0 U 0.000e+00 0.00e+00 - 0 7 8 0 # H/HA W4 220 8.270 8.270 0 U 0.000e+00 0.00e+00 - 0 7 7 0 # H/H W4 221 8.270 3.399 0 U 0.000e+00 0.00e+00 - 0 7 42 0 # H/HB2 W4 222 2.766 4.182 0 U 0.000e+00 0.00e+00 - 0 24 16 0 # HB2/HA Y11 223 2.766 2.953 0 U 0.000e+00 0.00e+00 - 0 24 26 0 # HB2/HB3 Y11 224 2.766 7.881 0 U 0.000e+00 0.00e+00 - 0 24 15 0 # HB2/H Y11 225 2.766 2.766 0 U 0.000e+00 0.00e+00 - 0 24 24 0 # HB2/HB2 Y11 226 1.898 3.158 0 U 0.000e+00 0.00e+00 - 0 49 46 0 # HB/HD R3 227 1.898 4.182 0 U 0.000e+00 0.00e+00 - 0 49 4 0 # HB/HA R3 228 1.898 1.898 0 U 0.000e+00 0.00e+00 - 0 49 49 0 # HB/HB R3 229 1.898 8.810 0 U 0.000e+00 0.00e+00 - 0 49 3 0 # HB/H R3 230 1.898 1.630 0 U 0.000e+00 0.00e+00 - 0 49 48 0 # HB/HG2 R3 231 1.898 7.507 0 U 0.000e+00 0.00e+00 - 0 49 102 0 # HB/HE R3 232 1.898 1.517 0 U 0.000e+00 0.00e+00 - 0 49 47 0 # HB/HG3 R3 233 4.373 1.642 0 U 0.000e+00 0.00e+00 - 0 2 40 0 # HA/HB3 K2 234 4.373 1.505 0 U 0.000e+00 0.00e+00 - 0 2 93 0 # HA/HD3 K2 235 4.373 4.373 0 U 0.000e+00 0.00e+00 - 0 2 2 0 # HA/HA K2 236 4.373 2.995 0 U 0.000e+00 0.00e+00 - 0 2 92 0 # HA/HE K2 237 4.373 8.999 0 U 0.000e+00 0.00e+00 - 0 2 1 0 # HA/H K2 238 4.373 1.464 0 U 0.000e+00 0.00e+00 - 0 2 90 0 # HA/HG2 K2 239 4.373 1.413 0 U 0.000e+00 0.00e+00 - 0 2 89 0 # HA/HG3 K2 240 4.373 1.730 0 U 0.000e+00 0.00e+00 - 0 2 41 0 # HA/HB2 K2 241 4.373 1.557 0 U 0.000e+00 0.00e+00 - 0 2 165 0 # HA/HD2 K2 242 10.844 10.844 0 U 0.000e+00 0.00e+00 - 0 83 83 0 # HE1/HE1 W4 243 10.844 7.440 0 U 0.000e+00 0.00e+00 - 0 83 81 0 # HE1/HD1 W4 244 7.479 1.062 0 U 0.000e+00 0.00e+00 - 0 103 52 0 # HE/HG2 R5 245 7.479 1.394 0 U 0.000e+00 0.00e+00 - 0 103 60 0 # HE/HB3 R5 246 7.479 3.693 0 U 0.000e+00 0.00e+00 - 0 103 45 0 # HE/HA R5 247 7.479 3.018 0 U 0.000e+00 0.00e+00 - 0 103 104 0 # HE/HD3 R5 248 7.479 7.603 0 U 0.000e+00 0.00e+00 - 0 103 44 0 # HE/H R5 249 7.479 7.479 0 U 0.000e+00 0.00e+00 - 0 103 103 0 # HE/HE R5 250 7.479 1.628 0 U 0.000e+00 0.00e+00 - 0 103 55 0 # HE/HB2 R5 251 7.479 3.054 0 U 0.000e+00 0.00e+00 - 0 103 88 0 # HE/HD2 R5 252 7.479 1.088 0 U 0.000e+00 0.00e+00 - 0 103 87 0 # HE/HG3 R5 253 4.339 3.319 0 U 0.000e+00 0.00e+00 - 0 12 27 0 # HA/HB2 F12 254 4.339 4.339 0 U 0.000e+00 0.00e+00 - 0 12 12 0 # HA/HA F12 255 4.339 7.766 0 U 0.000e+00 0.00e+00 - 0 12 11 0 # HA/H F12 256 4.339 2.911 0 U 0.000e+00 0.00e+00 - 0 12 28 0 # HA/HB3 F12 257 1.962 1.041 0 U 0.000e+00 0.00e+00 - 0 36 75 0 # HG12/HG2 I8 258 1.962 1.335 0 U 0.000e+00 0.00e+00 - 0 36 37 0 # HG12/HG13 I8 259 1.962 1.022 0 U 0.000e+00 0.00e+00 - 0 36 56 0 # HG12/HD1 I8 260 1.962 3.926 0 U 0.000e+00 0.00e+00 - 0 36 20 0 # HG12/HA I8 261 1.962 1.962 0 U 0.000e+00 0.00e+00 - 0 36 36 0 # HG12/HG12 I8 262 1.962 7.896 0 U 0.000e+00 0.00e+00 - 0 36 19 0 # HG12/H I8 263 1.962 2.069 0 U 0.000e+00 0.00e+00 - 0 36 35 0 # HG12/HB I8 264 1.628 1.062 0 U 0.000e+00 0.00e+00 - 0 55 52 0 # HB2/HG2 R5 265 1.628 1.394 0 U 0.000e+00 0.00e+00 - 0 55 60 0 # HB2/HB3 R5 266 1.628 3.693 0 U 0.000e+00 0.00e+00 - 0 55 45 0 # HB2/HA R5 267 1.628 3.018 0 U 0.000e+00 0.00e+00 - 0 55 104 0 # HB2/HD3 R5 268 1.628 7.603 0 U 0.000e+00 0.00e+00 - 0 55 44 0 # HB2/H R5 269 1.628 7.479 0 U 0.000e+00 0.00e+00 - 0 55 103 0 # HB2/HE R5 270 1.628 1.628 0 U 0.000e+00 0.00e+00 - 0 55 55 0 # HB2/HB2 R5 271 1.628 3.054 0 U 0.000e+00 0.00e+00 - 0 55 88 0 # HB2/HD2 R5 272 1.628 1.088 0 U 0.000e+00 0.00e+00 - 0 55 87 0 # HB2/HG3 R5 273 8.810 3.158 0 U 0.000e+00 0.00e+00 - 0 3 46 0 # H/HD R3 274 8.810 4.182 0 U 0.000e+00 0.00e+00 - 0 3 4 0 # H/HA R3 275 8.810 1.898 0 U 0.000e+00 0.00e+00 - 0 3 49 0 # H/HB R3 276 8.810 8.810 0 U 0.000e+00 0.00e+00 - 0 3 3 0 # H/H R3 277 8.810 1.630 0 U 0.000e+00 0.00e+00 - 0 3 48 0 # H/HG2 R3 278 8.810 7.507 0 U 0.000e+00 0.00e+00 - 0 3 102 0 # H/HE R3 279 8.810 1.517 0 U 0.000e+00 0.00e+00 - 0 3 47 0 # H/HG3 R3 280 7.896 1.041 0 U 0.000e+00 0.00e+00 - 0 19 75 0 # H/HG2 I8 281 7.896 1.335 0 U 0.000e+00 0.00e+00 - 0 19 37 0 # H/HG13 I8 282 7.896 1.022 0 U 0.000e+00 0.00e+00 - 0 19 56 0 # H/HD1 I8 283 7.896 3.926 0 U 0.000e+00 0.00e+00 - 0 19 20 0 # H/HA I8 284 7.896 1.962 0 U 0.000e+00 0.00e+00 - 0 19 36 0 # H/HG12 I8 285 7.896 7.896 0 U 0.000e+00 0.00e+00 - 0 19 19 0 # H/H I8 286 7.896 2.069 0 U 0.000e+00 0.00e+00 - 0 19 35 0 # H/HB I8 287 2.269 2.269 0 U 0.000e+00 0.00e+00 - 0 72 72 0 # HG/HG E1 288 2.269 2.075 0 U 0.000e+00 0.00e+00 - 0 72 71 0 # HG/HB E1 289 2.269 4.073 0 U 0.000e+00 0.00e+00 - 0 72 69 0 # HG/HA E1 290 2.995 1.642 0 U 0.000e+00 0.00e+00 - 0 92 40 0 # HE/HB3 K2 291 2.995 1.505 0 U 0.000e+00 0.00e+00 - 0 92 93 0 # HE/HD3 K2 292 2.995 4.373 0 U 0.000e+00 0.00e+00 - 0 92 2 0 # HE/HA K2 293 2.995 2.995 0 U 0.000e+00 0.00e+00 - 0 92 92 0 # HE/HE K2 294 2.995 8.999 0 U 0.000e+00 0.00e+00 - 0 92 1 0 # HE/H K2 295 2.995 1.464 0 U 0.000e+00 0.00e+00 - 0 92 90 0 # HE/HG2 K2 296 2.995 1.413 0 U 0.000e+00 0.00e+00 - 0 92 89 0 # HE/HG3 K2 297 2.995 1.730 0 U 0.000e+00 0.00e+00 - 0 92 41 0 # HE/HB2 K2 298 2.995 1.557 0 U 0.000e+00 0.00e+00 - 0 92 165 0 # HE/HD2 K2 299 3.054 1.062 0 U 0.000e+00 0.00e+00 - 0 88 52 0 # HD2/HG2 R5 300 3.054 1.394 0 U 0.000e+00 0.00e+00 - 0 88 60 0 # HD2/HB3 R5 301 3.054 3.693 0 U 0.000e+00 0.00e+00 - 0 88 45 0 # HD2/HA R5 302 3.054 3.018 0 U 0.000e+00 0.00e+00 - 0 88 104 0 # HD2/HD3 R5 303 3.054 7.603 0 U 0.000e+00 0.00e+00 - 0 88 44 0 # HD2/H R5 304 3.054 7.479 0 U 0.000e+00 0.00e+00 - 0 88 103 0 # HD2/HE R5 305 3.054 1.628 0 U 0.000e+00 0.00e+00 - 0 88 55 0 # HD2/HB2 R5 306 3.054 3.054 0 U 0.000e+00 0.00e+00 - 0 88 88 0 # HD2/HD2 R5 307 3.054 1.088 0 U 0.000e+00 0.00e+00 - 0 88 87 0 # HD2/HG3 R5 308 6.882 6.882 0 U 0.000e+00 0.00e+00 - 0 108 108 0 # HD22/HD22 N10 309 6.882 7.528 0 U 0.000e+00 0.00e+00 - 0 108 107 0 # HD22/HD21 N10 310 1.882 3.242 0 U 0.000e+00 0.00e+00 - 0 63 51 0 # HB3/HD R6 311 1.882 1.882 0 U 0.000e+00 0.00e+00 - 0 63 63 0 # HB3/HB3 R6 312 1.882 4.084 0 U 0.000e+00 0.00e+00 - 0 63 18 0 # HB3/HA R6 313 1.882 1.946 0 U 0.000e+00 0.00e+00 - 0 63 62 0 # HB3/HB2 R6 314 1.882 7.473 0 U 0.000e+00 0.00e+00 - 0 63 101 0 # HB3/HE R6 315 1.882 7.535 0 U 0.000e+00 0.00e+00 - 0 63 17 0 # HB3/H R6 316 1.882 1.689 0 U 0.000e+00 0.00e+00 - 0 63 61 0 # HB3/HG R6 317 7.253 7.086 0 U 0.000e+00 0.00e+00 - 0 125 126 0 # H1/H2 X13 318 7.253 7.253 0 U 0.000e+00 0.00e+00 - 0 125 125 0 # H1/H1 X13 319 7.313 7.186 0 U 0.000e+00 0.00e+00 - 0 77 78 0 # HE/HZ F12 320 7.313 7.313 0 U 0.000e+00 0.00e+00 - 0 77 77 0 # HE/HE F12 321 7.313 7.525 0 U 0.000e+00 0.00e+00 - 0 77 76 0 # HE/HD F12 322 3.265 8.239 0 U 0.000e+00 0.00e+00 - 0 23 9 0 # HB/H F9 323 3.265 3.265 0 U 0.000e+00 0.00e+00 - 0 23 23 0 # HB/HB F9 324 3.265 4.423 0 U 0.000e+00 0.00e+00 - 0 23 10 0 # HB/HA F9 325 1.630 3.158 0 U 0.000e+00 0.00e+00 - 0 48 46 0 # HG2/HD R3 326 1.630 4.182 0 U 0.000e+00 0.00e+00 - 0 48 4 0 # HG2/HA R3 327 1.630 1.898 0 U 0.000e+00 0.00e+00 - 0 48 49 0 # HG2/HB R3 328 1.630 8.810 0 U 0.000e+00 0.00e+00 - 0 48 3 0 # HG2/H R3 329 1.630 1.630 0 U 0.000e+00 0.00e+00 - 0 48 48 0 # HG2/HG2 R3 330 1.630 7.507 0 U 0.000e+00 0.00e+00 - 0 48 102 0 # HG2/HE R3 331 1.630 1.517 0 U 0.000e+00 0.00e+00 - 0 48 47 0 # HG2/HG3 R3 332 7.402 7.144 0 U 0.000e+00 0.00e+00 - 0 82 85 0 # HE3/HH2 W4 333 7.402 7.579 0 U 0.000e+00 0.00e+00 - 0 82 84 0 # HE3/HZ2 W4 334 7.402 7.402 0 U 0.000e+00 0.00e+00 - 0 82 82 0 # HE3/HE3 W4 335 7.402 6.950 0 U 0.000e+00 0.00e+00 - 0 82 86 0 # HE3/HZ3 W4 336 7.507 3.158 0 U 0.000e+00 0.00e+00 - 0 102 46 0 # HE/HD R3 337 7.507 4.182 0 U 0.000e+00 0.00e+00 - 0 102 4 0 # HE/HA R3 338 7.507 1.898 0 U 0.000e+00 0.00e+00 - 0 102 49 0 # HE/HB R3 339 7.507 8.810 0 U 0.000e+00 0.00e+00 - 0 102 3 0 # HE/H R3 340 7.507 1.630 0 U 0.000e+00 0.00e+00 - 0 102 48 0 # HE/HG2 R3 341 7.507 7.507 0 U 0.000e+00 0.00e+00 - 0 102 102 0 # HE/HE R3 342 7.507 1.517 0 U 0.000e+00 0.00e+00 - 0 102 47 0 # HE/HG3 R3 343 7.766 3.319 0 U 0.000e+00 0.00e+00 - 0 11 27 0 # H/HB2 F12 344 7.766 4.339 0 U 0.000e+00 0.00e+00 - 0 11 12 0 # H/HA F12 345 7.766 7.766 0 U 0.000e+00 0.00e+00 - 0 11 11 0 # H/H F12 346 7.766 2.911 0 U 0.000e+00 0.00e+00 - 0 11 28 0 # H/HB3 F12 347 2.069 1.041 0 U 0.000e+00 0.00e+00 - 0 35 75 0 # HB/HG2 I8 348 2.069 1.335 0 U 0.000e+00 0.00e+00 - 0 35 37 0 # HB/HG13 I8 349 2.069 1.022 0 U 0.000e+00 0.00e+00 - 0 35 56 0 # HB/HD1 I8 350 2.069 3.926 0 U 0.000e+00 0.00e+00 - 0 35 20 0 # HB/HA I8 351 2.069 1.962 0 U 0.000e+00 0.00e+00 - 0 35 36 0 # HB/HG12 I8 352 2.069 7.896 0 U 0.000e+00 0.00e+00 - 0 35 19 0 # HB/H I8 353 2.069 2.069 0 U 0.000e+00 0.00e+00 - 0 35 35 0 # HB/HB I8 354 4.084 3.242 0 U 0.000e+00 0.00e+00 - 0 18 51 0 # HA/HD R6 355 4.084 1.882 0 U 0.000e+00 0.00e+00 - 0 18 63 0 # HA/HB3 R6 356 4.084 4.084 0 U 0.000e+00 0.00e+00 - 0 18 18 0 # HA/HA R6 357 4.084 1.946 0 U 0.000e+00 0.00e+00 - 0 18 62 0 # HA/HB2 R6 358 4.084 7.473 0 U 0.000e+00 0.00e+00 - 0 18 101 0 # HA/HE R6 359 4.084 7.535 0 U 0.000e+00 0.00e+00 - 0 18 17 0 # HA/H R6 360 4.084 1.689 0 U 0.000e+00 0.00e+00 - 0 18 61 0 # HA/HG R6 361 8.999 1.642 0 U 0.000e+00 0.00e+00 - 0 1 40 0 # H/HB3 K2 362 8.999 1.505 0 U 0.000e+00 0.00e+00 - 0 1 93 0 # H/HD3 K2 363 8.999 4.373 0 U 0.000e+00 0.00e+00 - 0 1 2 0 # H/HA K2 364 8.999 2.995 0 U 0.000e+00 0.00e+00 - 0 1 92 0 # H/HE K2 365 8.999 8.999 0 U 0.000e+00 0.00e+00 - 0 1 1 0 # H/H K2 366 8.999 1.464 0 U 0.000e+00 0.00e+00 - 0 1 90 0 # H/HG2 K2 367 8.999 1.413 0 U 0.000e+00 0.00e+00 - 0 1 89 0 # H/HG3 K2 368 8.999 1.730 0 U 0.000e+00 0.00e+00 - 0 1 41 0 # H/HB2 K2 369 8.999 1.557 0 U 0.000e+00 0.00e+00 - 0 1 165 0 # H/HD2 K2 370 2.075 2.269 0 U 0.000e+00 0.00e+00 - 0 71 72 0 # HB/HG E1 371 2.075 2.075 0 U 0.000e+00 0.00e+00 - 0 71 71 0 # HB/HB E1 372 2.075 4.073 0 U 0.000e+00 0.00e+00 - 0 71 69 0 # HB/HA E1 373 1.464 1.642 0 U 0.000e+00 0.00e+00 - 0 90 40 0 # HG2/HB3 K2 374 1.464 1.505 0 U 0.000e+00 0.00e+00 - 0 90 93 0 # HG2/HD3 K2 375 1.464 4.373 0 U 0.000e+00 0.00e+00 - 0 90 2 0 # HG2/HA K2 376 1.464 2.995 0 U 0.000e+00 0.00e+00 - 0 90 92 0 # HG2/HE K2 377 1.464 8.999 0 U 0.000e+00 0.00e+00 - 0 90 1 0 # HG2/H K2 378 1.464 1.464 0 U 0.000e+00 0.00e+00 - 0 90 90 0 # HG2/HG2 K2 379 1.464 1.413 0 U 0.000e+00 0.00e+00 - 0 90 89 0 # HG2/HG3 K2 380 1.464 1.730 0 U 0.000e+00 0.00e+00 - 0 90 41 0 # HG2/HB2 K2 381 1.464 1.557 0 U 0.000e+00 0.00e+00 - 0 90 165 0 # HG2/HD2 K2 382 1.088 1.062 0 U 0.000e+00 0.00e+00 - 0 87 52 0 # HG3/HG2 R5 383 1.088 1.394 0 U 0.000e+00 0.00e+00 - 0 87 60 0 # HG3/HB3 R5 384 1.088 3.693 0 U 0.000e+00 0.00e+00 - 0 87 45 0 # HG3/HA R5 385 1.088 3.018 0 U 0.000e+00 0.00e+00 - 0 87 104 0 # HG3/HD3 R5 386 1.088 7.603 0 U 0.000e+00 0.00e+00 - 0 87 44 0 # HG3/H R5 387 1.088 7.479 0 U 0.000e+00 0.00e+00 - 0 87 103 0 # HG3/HE R5 388 1.088 1.628 0 U 0.000e+00 0.00e+00 - 0 87 55 0 # HG3/HB2 R5 389 1.088 3.054 0 U 0.000e+00 0.00e+00 - 0 87 88 0 # HG3/HD2 R5 390 1.088 1.088 0 U 0.000e+00 0.00e+00 - 0 87 87 0 # HG3/HG3 R5 391 7.528 6.882 0 U 0.000e+00 0.00e+00 - 0 107 108 0 # HD21/HD22 N10 392 7.528 7.528 0 U 0.000e+00 0.00e+00 - 0 107 107 0 # HD21/HD21 N10 393 3.399 3.263 0 U 0.000e+00 0.00e+00 - 0 42 80 0 # HB2/HB3 W4 394 3.399 4.392 0 U 0.000e+00 0.00e+00 - 0 42 8 0 # HB2/HA W4 395 3.399 8.270 0 U 0.000e+00 0.00e+00 - 0 42 7 0 # HB2/H W4 396 3.399 3.399 0 U 0.000e+00 0.00e+00 - 0 42 42 0 # HB2/HB2 W4 397 1.946 3.242 0 U 0.000e+00 0.00e+00 - 0 62 51 0 # HB2/HD R6 398 1.946 1.882 0 U 0.000e+00 0.00e+00 - 0 62 63 0 # HB2/HB3 R6 399 1.946 4.084 0 U 0.000e+00 0.00e+00 - 0 62 18 0 # HB2/HA R6 400 1.946 1.946 0 U 0.000e+00 0.00e+00 - 0 62 62 0 # HB2/HB2 R6 401 1.946 7.473 0 U 0.000e+00 0.00e+00 - 0 62 101 0 # HB2/HE R6 402 1.946 7.535 0 U 0.000e+00 0.00e+00 - 0 62 17 0 # HB2/H R6 403 1.946 1.689 0 U 0.000e+00 0.00e+00 - 0 62 61 0 # HB2/HG R6 404 4.496 8.442 0 U 0.000e+00 0.00e+00 - 0 6 5 0 # HA/H N10 405 4.496 2.982 0 U 0.000e+00 0.00e+00 - 0 6 22 0 # HA/HB3 N10 406 4.496 2.785 0 U 0.000e+00 0.00e+00 - 0 6 21 0 # HA/HB2 N10 407 4.496 4.496 0 U 0.000e+00 0.00e+00 - 0 6 6 0 # HA/HA N10 408 7.525 7.186 0 U 0.000e+00 0.00e+00 - 0 76 78 0 # HD/HZ F12 409 7.525 7.313 0 U 0.000e+00 0.00e+00 - 0 76 77 0 # HD/HE F12 410 7.525 7.525 0 U 0.000e+00 0.00e+00 - 0 76 76 0 # HD/HD F12 411 1.517 3.158 0 U 0.000e+00 0.00e+00 - 0 47 46 0 # HG3/HD R3 412 1.517 4.182 0 U 0.000e+00 0.00e+00 - 0 47 4 0 # HG3/HA R3 413 1.517 1.898 0 U 0.000e+00 0.00e+00 - 0 47 49 0 # HG3/HB R3 414 1.517 8.810 0 U 0.000e+00 0.00e+00 - 0 47 3 0 # HG3/H R3 415 1.517 1.630 0 U 0.000e+00 0.00e+00 - 0 47 48 0 # HG3/HG2 R3 416 1.517 7.507 0 U 0.000e+00 0.00e+00 - 0 47 102 0 # HG3/HE R3 417 1.517 1.517 0 U 0.000e+00 0.00e+00 - 0 47 47 0 # HG3/HG3 R3 418 6.593 6.559 0 U 0.000e+00 0.00e+00 - 0 113 112 0 # HD/HE Y11 419 6.593 6.593 0 U 0.000e+00 0.00e+00 - 0 113 113 0 # HD/HD Y11 420 7.440 10.844 0 U 0.000e+00 0.00e+00 - 0 81 83 0 # HD1/HE1 W4 421 7.440 7.440 0 U 0.000e+00 0.00e+00 - 0 81 81 0 # HD1/HD1 W4 422 7.473 3.242 0 U 0.000e+00 0.00e+00 - 0 101 51 0 # HE/HD R6 423 7.473 1.882 0 U 0.000e+00 0.00e+00 - 0 101 63 0 # HE/HB3 R6 424 7.473 4.084 0 U 0.000e+00 0.00e+00 - 0 101 18 0 # HE/HA R6 425 7.473 1.946 0 U 0.000e+00 0.00e+00 - 0 101 62 0 # HE/HB2 R6 426 7.473 7.473 0 U 0.000e+00 0.00e+00 - 0 101 101 0 # HE/HE R6 427 7.473 7.535 0 U 0.000e+00 0.00e+00 - 0 101 17 0 # HE/H R6 428 7.473 1.689 0 U 0.000e+00 0.00e+00 - 0 101 61 0 # HE/HG R6 429 4.423 8.239 0 U 0.000e+00 0.00e+00 - 0 10 9 0 # HA/H F9 430 4.423 3.265 0 U 0.000e+00 0.00e+00 - 0 10 23 0 # HA/HB F9 431 4.423 4.423 0 U 0.000e+00 0.00e+00 - 0 10 10 0 # HA/HA F9 432 2.911 3.319 0 U 0.000e+00 0.00e+00 - 0 28 27 0 # HB3/HB2 F12 433 2.911 4.339 0 U 0.000e+00 0.00e+00 - 0 28 12 0 # HB3/HA F12 434 2.911 7.766 0 U 0.000e+00 0.00e+00 - 0 28 11 0 # HB3/H F12 435 2.911 2.911 0 U 0.000e+00 0.00e+00 - 0 28 28 0 # HB3/HB3 F12 436 7.535 3.242 0 U 0.000e+00 0.00e+00 - 0 17 51 0 # H/HD R6 437 7.535 1.882 0 U 0.000e+00 0.00e+00 - 0 17 63 0 # H/HB3 R6 438 7.535 4.084 0 U 0.000e+00 0.00e+00 - 0 17 18 0 # H/HA R6 439 7.535 1.946 0 U 0.000e+00 0.00e+00 - 0 17 62 0 # H/HB2 R6 440 7.535 7.473 0 U 0.000e+00 0.00e+00 - 0 17 101 0 # H/HE R6 441 7.535 7.535 0 U 0.000e+00 0.00e+00 - 0 17 17 0 # H/H R6 442 7.535 1.689 0 U 0.000e+00 0.00e+00 - 0 17 61 0 # H/HG R6 443 4.073 2.269 0 U 0.000e+00 0.00e+00 - 0 69 72 0 # HA/HG E1 444 4.073 2.075 0 U 0.000e+00 0.00e+00 - 0 69 71 0 # HA/HB E1 445 4.073 4.073 0 U 0.000e+00 0.00e+00 - 0 69 69 0 # HA/HA E1 446 1.413 1.642 0 U 0.000e+00 0.00e+00 - 0 89 40 0 # HG3/HB3 K2 447 1.413 1.505 0 U 0.000e+00 0.00e+00 - 0 89 93 0 # HG3/HD3 K2 448 1.413 4.373 0 U 0.000e+00 0.00e+00 - 0 89 2 0 # HG3/HA K2 449 1.413 2.995 0 U 0.000e+00 0.00e+00 - 0 89 92 0 # HG3/HE K2 450 1.413 8.999 0 U 0.000e+00 0.00e+00 - 0 89 1 0 # HG3/H K2 451 1.413 1.464 0 U 0.000e+00 0.00e+00 - 0 89 90 0 # HG3/HG2 K2 452 1.413 1.413 0 U 0.000e+00 0.00e+00 - 0 89 89 0 # HG3/HG3 K2 453 1.413 1.730 0 U 0.000e+00 0.00e+00 - 0 89 41 0 # HG3/HB2 K2 454 1.413 1.557 0 U 0.000e+00 0.00e+00 - 0 89 165 0 # HG3/HD2 K2 455 6.950 7.144 0 U 0.000e+00 0.00e+00 - 0 86 85 0 # HZ3/HH2 W4 456 6.950 7.579 0 U 0.000e+00 0.00e+00 - 0 86 84 0 # HZ3/HZ2 W4 457 6.950 7.402 0 U 0.000e+00 0.00e+00 - 0 86 82 0 # HZ3/HE3 W4 458 6.950 6.950 0 U 0.000e+00 0.00e+00 - 0 86 86 0 # HZ3/HZ3 W4 459 7.310 7.355 0 U 0.000e+00 0.00e+00 - 0 106 105 0 # HE/HD F9 460 7.310 7.310 0 U 0.000e+00 0.00e+00 - 0 106 106 0 # HE/HE F9 461 1.730 1.642 0 U 0.000e+00 0.00e+00 - 0 41 40 0 # HB2/HB3 K2 462 1.730 1.505 0 U 0.000e+00 0.00e+00 - 0 41 93 0 # HB2/HD3 K2 463 1.730 4.373 0 U 0.000e+00 0.00e+00 - 0 41 2 0 # HB2/HA K2 464 1.730 2.995 0 U 0.000e+00 0.00e+00 - 0 41 92 0 # HB2/HE K2 465 1.730 8.999 0 U 0.000e+00 0.00e+00 - 0 41 1 0 # HB2/H K2 466 1.730 1.464 0 U 0.000e+00 0.00e+00 - 0 41 90 0 # HB2/HG2 K2 467 1.730 1.413 0 U 0.000e+00 0.00e+00 - 0 41 89 0 # HB2/HG3 K2 468 1.730 1.730 0 U 0.000e+00 0.00e+00 - 0 41 41 0 # HB2/HB2 K2 469 1.730 1.557 0 U 0.000e+00 0.00e+00 - 0 41 165 0 # HB2/HD2 K2 470 1.689 3.242 0 U 0.000e+00 0.00e+00 - 0 61 51 0 # HG/HD R6 471 1.689 1.882 0 U 0.000e+00 0.00e+00 - 0 61 63 0 # HG/HB3 R6 472 1.689 4.084 0 U 0.000e+00 0.00e+00 - 0 61 18 0 # HG/HA R6 473 1.689 1.946 0 U 0.000e+00 0.00e+00 - 0 61 62 0 # HG/HB2 R6 474 1.689 7.473 0 U 0.000e+00 0.00e+00 - 0 61 101 0 # HG/HE R6 475 1.689 7.535 0 U 0.000e+00 0.00e+00 - 0 61 17 0 # HG/H R6 476 1.689 1.689 0 U 0.000e+00 0.00e+00 - 0 61 61 0 # HG/HG R6 477 1.557 1.642 0 U 0.000e+00 0.00e+00 - 0 165 40 0 # HD2/HB3 K2 478 1.557 1.505 0 U 0.000e+00 0.00e+00 - 0 165 93 0 # HD2/HD3 K2 479 1.557 4.373 0 U 0.000e+00 0.00e+00 - 0 165 2 0 # HD2/HA K2 480 1.557 2.995 0 U 0.000e+00 0.00e+00 - 0 165 92 0 # HD2/HE K2 481 1.557 8.999 0 U 0.000e+00 0.00e+00 - 0 165 1 0 # HD2/H K2 482 1.557 1.464 0 U 0.000e+00 0.00e+00 - 0 165 90 0 # HD2/HG2 K2 483 1.557 1.413 0 U 0.000e+00 0.00e+00 - 0 165 89 0 # HD2/HG3 K2 484 1.557 1.730 0 U 0.000e+00 0.00e+00 - 0 165 41 0 # HD2/HB2 K2 485 1.557 1.557 0 U 0.000e+00 0.00e+00 - 0 165 165 0 # HD2/HD2 K2 ; 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 . 'not observed' 12 ppm . . . 4.7 . . 34705 1 2 . . H 1 H . 'not observed' 10.6 ppm . . . 4.7 . . 34705 1 stop_ save_