data_30670 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30670 _Entry.Title ; NMR solution structure of a triazole bridged KLK7 inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-03 _Entry.Accession_date 2019-09-03 _Entry.Last_release_date 2020-01-24 _Entry.Original_release_date 2020-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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' 30670 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 A. White A. M. . . 30670 2 P. Harvey P. J. . . 30670 3 T. Durek T. . . . 30670 4 D. Craik D. J. . . 30670 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30670 'Disulfide mimetic' . 30670 Inhibitor . 30670 Triazole . 30670 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30670 spectral_peak_list 1 30670 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 30670 '15N chemical shifts' 14 30670 '1H chemical shifts' 100 30670 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 . . 2020-04-16 . original BMRB . 30670 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U7W . 30670 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30670 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32270580 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year 2020 _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 Andrew White A. . . . 30670 1 2 Simon 'de Veer' S. . . . 30670 1 3 Guojie Wu G. . . . 30670 1 4 Peta Harvey P. . . . 30670 1 5 Kuok Yap K. . . . 30670 1 6 Gordon King G. J. . . 30670 1 7 Joakim Swedberg J. E. . . 30670 1 8 Conan Wang C. K. . . 30670 1 9 Ruby Law . . . . 30670 1 10 Thomas Durek T. . . . 30670 1 11 David Craik D. . . . 30670 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30670 _Assembly.ID 1 _Assembly.Name GLY-LYS-ALA-LEU-PHE-SER-ASN-PRO-PRO-ILE-ALA-PHE-PRO-ASN _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 . . . . . . 30670 1 2 entity_2 2 $entity_WMH B A no . . . . . . 30670 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 ALA 3 3 CB . 2 . 2 WMH 1 1 C . . . . . . . . . . . . 30670 1 2 covalent single . 1 . 1 ALA 11 11 CB . 2 . 2 WMH 1 1 C1 . . . . . . . . . . . . 30670 1 3 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASN 14 14 C . . . . . . . . . . . . 30670 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30670 _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 ; GKALFSNPPIAFPN ; _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 14 _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 1473.693 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30670 1 2 . LYS . 30670 1 3 . ALA . 30670 1 4 . LEU . 30670 1 5 . PHE . 30670 1 6 . SER . 30670 1 7 . ASN . 30670 1 8 . PRO . 30670 1 9 . PRO . 30670 1 10 . ILE . 30670 1 11 . ALA . 30670 1 12 . PHE . 30670 1 13 . PRO . 30670 1 14 . ASN . 30670 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30670 1 . LYS 2 2 30670 1 . ALA 3 3 30670 1 . LEU 4 4 30670 1 . PHE 5 5 30670 1 . SER 6 6 30670 1 . ASN 7 7 30670 1 . PRO 8 8 30670 1 . PRO 9 9 30670 1 . ILE 10 10 30670 1 . ALA 11 11 30670 1 . PHE 12 12 30670 1 . PRO 13 13 30670 1 . ASN 14 14 30670 1 stop_ save_ save_entity_WMH _Entity.Sf_category entity _Entity.Sf_framecode entity_WMH _Entity.Entry_ID 30670 _Entity.ID 2 _Entity.BMRB_code WMH _Entity.Name entity_WMH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID WMH _Entity.Nonpolymer_comp_label $chem_comp_WMH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 83.092 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1-methyl-1H-1,2,3-triazole BMRB 30670 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1-methyl-1H-1,2,3-triazole BMRB 30670 2 WMH 'Three letter code' 30670 2 stop_ 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 1 WMH $chem_comp_WMH 30670 2 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 30670 _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 . 4232 organism . 'Helianthus annuus' 'common sunflower' . . Eukaryota Viridiplantae Helianthus annuus . . . . . . . . . . . . . 30670 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 30670 _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' . . . . . . . . . . . . . . . . 30670 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_WMH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_WMH _Chem_comp.Entry_ID 30670 _Chem_comp.ID WMH _Chem_comp.Provenance PDB _Chem_comp.Name 1-methyl-1H-1,2,3-triazole _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code WMH _Chem_comp.PDB_code WMH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-01-26 _Chem_comp.Modified_date 2020-01-26 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code WMH _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3 _Chem_comp.Mon_nstd_flag . _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 yes _Chem_comp.Formula 'C3 H5 N3' _Chem_comp.Formula_weight 83.092 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6Q1U _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 Cn1ccnn1 SMILES CACTVS 3.385 30670 WMH Cn1ccnn1 SMILES 'OpenEye OEToolkits' 2.0.7 30670 WMH Cn1ccnn1 SMILES_CANONICAL CACTVS 3.385 30670 WMH Cn1ccnn1 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30670 WMH InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3 InChI InChI 1.03 30670 WMH JWAWEQBUZOGIBZ-UHFFFAOYSA-N InChIKey InChI 1.03 30670 WMH n1(nncc1)C SMILES ACDLabs 12.01 30670 WMH 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 1-methyl-1,2,3-triazole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30670 WMH 1-methyl-1H-1,2,3-triazole 'SYSTEMATIC NAME' ACDLabs 12.01 30670 WMH 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 N1 . N . . N 0 . . . 1 yes no . . . . -44.199 . 11.947 . -26.704 . -0.640 0.007 -0.002 1 . 30670 WMH C C C C1 . C . . N 0 . . . 1 no no . . . . -44.454 . 10.633 . -27.273 . -2.105 0.019 0.002 2 . 30670 WMH C1 C1 C1 C2 . C . . N 0 . . . 1 yes no . . . . -43.032 . 12.429 . -26.219 . 0.162 1.096 -0.001 3 . 30670 WMH C2 C2 C2 C3 . C . . N 0 . . . 1 yes no . . . . -43.310 . 13.694 . -25.836 . 1.433 0.630 0.001 4 . 30670 WMH N1 N1 N1 N2 . N . . N 0 . . . 1 yes no . . . . -44.617 . 13.946 . -26.091 . 1.347 -0.705 0.001 5 . 30670 WMH N2 N2 N2 N3 . N . . N 0 . . . 1 yes no . . . . -45.164 . 12.873 . -26.622 . 0.106 -1.043 -0.001 6 . 30670 WMH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -45.505 . 10.568 . -27.591 . -2.466 0.024 1.030 7 . 30670 WMH H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -43.798 . 10.476 . -28.142 . -2.462 0.910 -0.513 8 . 30670 WMH H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -44.251 . 9.860 . -26.517 . -2.477 -0.870 -0.510 9 . 30670 WMH H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -42.085 . 11.915 . -26.153 . -0.149 2.131 -0.002 10 . 30670 WMH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -42.608 . 14.389 . -25.399 . 2.337 1.219 0.002 11 . 30670 WMH 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 C N no N 1 . 30670 WMH 2 . SING N N2 yes N 2 . 30670 WMH 3 . SING N C1 yes N 3 . 30670 WMH 4 . DOUB N2 N1 yes N 4 . 30670 WMH 5 . DOUB C1 C2 yes N 5 . 30670 WMH 6 . SING N1 C2 yes N 6 . 30670 WMH 7 . SING C H1 no N 7 . 30670 WMH 8 . SING C H2 no N 8 . 30670 WMH 9 . SING C H3 no N 9 . 30670 WMH 10 . SING C1 H4 no N 10 . 30670 WMH 11 . SING C2 H5 no N 11 . 30670 WMH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30670 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM DR12, 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 DR12 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 30670 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 30670 _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 pH 3.5 . pH 30670 1 pressure 1 . Pa 30670 1 temperature 298 . K 30670 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30670 _Sample_condition_list.ID 2 _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 pH 3.5 . pH 30670 2 pressure 1 . Pa 30670 2 temperature 298 . K 30670 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30670 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30670 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30670 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30670 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30670 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30670 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30670 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30670 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30670 3 . 'peak picking' 30670 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 30670 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30670 _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 III' . 600 . . . 30670 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 30670 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30670 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30670 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30670 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30670 1 5 '2D 1H-1H E.COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30670 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 30670 _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 H 1 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . 30670 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 30670 _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 TOCSY' . . . 30670 1 2 '2D 1H-1H NOESY' . . . 30670 1 3 '2D 1H-15N HSQC' . . . 30670 1 4 '2D 1H-13C HSQC' . . . 30670 1 5 '2D 1H-1H E.COSY' . . . 30670 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 GLY H H 1 8.404 0.002 . . . . . . A 1 GLY H1 . 30670 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.311 0.008 . . . . . . A 1 GLY HA2 . 30670 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.809 0.003 . . . . . . A 1 GLY HA3 . 30670 1 4 . 1 . 1 1 1 GLY CA C 13 42.234 0.010 . . . . . . A 1 GLY CA . 30670 1 5 . 1 . 1 1 1 GLY N N 15 108.474 0.000 . . . . . . A 1 GLY N . 30670 1 6 . 1 . 1 2 2 LYS H H 1 7.937 0.001 . . . . . . A 2 LYS H . 30670 1 7 . 1 . 1 2 2 LYS HA H 1 4.390 0.005 . . . . . . A 2 LYS HA . 30670 1 8 . 1 . 1 2 2 LYS HB2 H 1 1.911 0.007 . . . . . . A 2 LYS HB2 . 30670 1 9 . 1 . 1 2 2 LYS HB3 H 1 1.909 0.006 . . . . . . A 2 LYS HB3 . 30670 1 10 . 1 . 1 2 2 LYS HG2 H 1 1.327 0.008 . . . . . . A 2 LYS HG2 . 30670 1 11 . 1 . 1 2 2 LYS HG3 H 1 1.414 0.007 . . . . . . A 2 LYS HG3 . 30670 1 12 . 1 . 1 2 2 LYS HD2 H 1 1.639 0.007 . . . . . . A 2 LYS HD2 . 30670 1 13 . 1 . 1 2 2 LYS HD3 H 1 1.638 0.007 . . . . . . A 2 LYS HD3 . 30670 1 14 . 1 . 1 2 2 LYS HE2 H 1 2.904 0.005 . . . . . . A 2 LYS HE2 . 30670 1 15 . 1 . 1 2 2 LYS HE3 H 1 2.903 0.005 . . . . . . A 2 LYS HE3 . 30670 1 16 . 1 . 1 2 2 LYS HZ1 H 1 7.514 0.005 . . . . . . A 2 LYS HZ1 . 30670 1 17 . 1 . 1 2 2 LYS HZ2 H 1 7.514 0.005 . . . . . . A 2 LYS HZ2 . 30670 1 18 . 1 . 1 2 2 LYS HZ3 H 1 7.514 0.005 . . . . . . A 2 LYS HZ3 . 30670 1 19 . 1 . 1 2 2 LYS CA C 13 53.856 0.000 . . . . . . A 2 LYS CA . 30670 1 20 . 1 . 1 2 2 LYS CB C 13 30.062 0.000 . . . . . . A 2 LYS CB . 30670 1 21 . 1 . 1 2 2 LYS CG C 13 22.429 0.008 . . . . . . A 2 LYS CG . 30670 1 22 . 1 . 1 2 2 LYS CD C 13 26.165 0.000 . . . . . . A 2 LYS CD . 30670 1 23 . 1 . 1 2 2 LYS CE C 13 39.270 0.000 . . . . . . A 2 LYS CE . 30670 1 24 . 1 . 1 2 2 LYS N N 15 121.829 0.000 . . . . . . A 2 LYS N . 30670 1 25 . 1 . 1 2 2 LYS NZ N 15 112.580 0.000 . . . . . . A 2 LYS NZ . 30670 1 26 . 1 . 1 3 3 ALA H H 1 8.615 0.003 . . . . . . A 3 ALA H . 30670 1 27 . 1 . 1 3 3 ALA HA H 1 5.264 0.006 . . . . . . A 3 ALA HA . 30670 1 28 . 1 . 1 3 3 ALA HB1 H 1 1.846 0.006 . . . . . . A 3 ALA HB1 . 30670 1 29 . 1 . 1 3 3 ALA HB2 H 1 2.416 0.004 . . . . . . A 3 ALA HB2 . 30670 1 30 . 1 . 1 3 3 ALA HB3 H 1 2.416 0.004 . . . . . . A 3 ALA HB2 . 30670 1 31 . 1 . 1 3 3 ALA CA C 13 51.448 0.000 . . . . . . A 3 ALA CA . 30670 1 32 . 1 . 1 3 3 ALA CB C 13 35.501 0.001 . . . . . . A 3 ALA CB . 30670 1 33 . 1 . 1 3 3 ALA N N 15 121.884 0.000 . . . . . . A 3 ALA N . 30670 1 34 . 1 . 1 4 4 LEU H H 1 8.599 0.005 . . . . . . A 4 LEU H . 30670 1 35 . 1 . 1 4 4 LEU HA H 1 4.405 0.007 . . . . . . A 4 LEU HA . 30670 1 36 . 1 . 1 4 4 LEU HB2 H 1 1.419 0.005 . . . . . . A 4 LEU HB2 . 30670 1 37 . 1 . 1 4 4 LEU HB3 H 1 1.497 0.008 . . . . . . A 4 LEU HB3 . 30670 1 38 . 1 . 1 4 4 LEU HG H 1 1.492 0.004 . . . . . . A 4 LEU HG . 30670 1 39 . 1 . 1 4 4 LEU HD11 H 1 0.900 0.013 . . . . . . A 4 LEU HD11 . 30670 1 40 . 1 . 1 4 4 LEU HD12 H 1 0.900 0.013 . . . . . . A 4 LEU HD12 . 30670 1 41 . 1 . 1 4 4 LEU HD13 H 1 0.900 0.013 . . . . . . A 4 LEU HD13 . 30670 1 42 . 1 . 1 4 4 LEU HD21 H 1 0.878 0.016 . . . . . . A 4 LEU HD21 . 30670 1 43 . 1 . 1 4 4 LEU HD22 H 1 0.878 0.016 . . . . . . A 4 LEU HD22 . 30670 1 44 . 1 . 1 4 4 LEU HD23 H 1 0.878 0.016 . . . . . . A 4 LEU HD23 . 30670 1 45 . 1 . 1 4 4 LEU CA C 13 50.691 0.000 . . . . . . A 4 LEU CA . 30670 1 46 . 1 . 1 4 4 LEU CB C 13 41.053 0.006 . . . . . . A 4 LEU CB . 30670 1 47 . 1 . 1 4 4 LEU CG C 13 24.409 0.000 . . . . . . A 4 LEU CG . 30670 1 48 . 1 . 1 4 4 LEU CD1 C 13 22.267 0.000 . . . . . . A 4 LEU CD1 . 30670 1 49 . 1 . 1 4 4 LEU CD2 C 13 20.681 0.000 . . . . . . A 4 LEU CD2 . 30670 1 50 . 1 . 1 4 4 LEU N N 15 121.884 0.000 . . . . . . A 4 LEU N . 30670 1 51 . 1 . 1 5 5 PHE H H 1 8.579 0.000 . . . . . . A 5 PHE H . 30670 1 52 . 1 . 1 5 5 PHE HA H 1 4.594 0.006 . . . . . . A 5 PHE HA . 30670 1 53 . 1 . 1 5 5 PHE HB2 H 1 2.971 0.004 . . . . . . A 5 PHE HB2 . 30670 1 54 . 1 . 1 5 5 PHE HB3 H 1 3.264 0.012 . . . . . . A 5 PHE HB3 . 30670 1 55 . 1 . 1 5 5 PHE HD1 H 1 7.324 0.000 . . . . . . A 5 PHE HD1 . 30670 1 56 . 1 . 1 5 5 PHE HD2 H 1 7.324 0.000 . . . . . . A 5 PHE HD2 . 30670 1 57 . 1 . 1 5 5 PHE CA C 13 55.185 0.000 . . . . . . A 5 PHE CA . 30670 1 58 . 1 . 1 5 5 PHE CB C 13 34.185 0.002 . . . . . . A 5 PHE CB . 30670 1 59 . 1 . 1 5 5 PHE N N 15 123.156 0.000 . . . . . . A 5 PHE N . 30670 1 60 . 1 . 1 6 6 SER H H 1 7.327 0.002 . . . . . . A 6 SER H . 30670 1 61 . 1 . 1 6 6 SER HA H 1 4.278 0.006 . . . . . . A 6 SER HA . 30670 1 62 . 1 . 1 6 6 SER HB2 H 1 3.632 0.003 . . . . . . A 6 SER HB2 . 30670 1 63 . 1 . 1 6 6 SER HB3 H 1 3.862 0.007 . . . . . . A 6 SER HB3 . 30670 1 64 . 1 . 1 6 6 SER CA C 13 54.605 0.000 . . . . . . A 6 SER CA . 30670 1 65 . 1 . 1 6 6 SER CB C 13 61.717 0.006 . . . . . . A 6 SER CB . 30670 1 66 . 1 . 1 6 6 SER N N 15 114.729 0.000 . . . . . . A 6 SER N . 30670 1 67 . 1 . 1 7 7 ASN H H 1 8.295 0.002 . . . . . . A 7 ASN H . 30670 1 68 . 1 . 1 7 7 ASN HA H 1 5.009 0.006 . . . . . . A 7 ASN HA . 30670 1 69 . 1 . 1 7 7 ASN HB2 H 1 2.584 0.006 . . . . . . A 7 ASN HB2 . 30670 1 70 . 1 . 1 7 7 ASN HB3 H 1 2.837 0.007 . . . . . . A 7 ASN HB3 . 30670 1 71 . 1 . 1 7 7 ASN HD21 H 1 7.556 0.000 . . . . . . A 7 ASN HD21 . 30670 1 72 . 1 . 1 7 7 ASN HD22 H 1 6.852 0.001 . . . . . . A 7 ASN HD22 . 30670 1 73 . 1 . 1 7 7 ASN CA C 13 47.206 0.000 . . . . . . A 7 ASN CA . 30670 1 74 . 1 . 1 7 7 ASN CB C 13 37.134 0.006 . . . . . . A 7 ASN CB . 30670 1 75 . 1 . 1 7 7 ASN N N 15 117.002 0.000 . . . . . . A 7 ASN N . 30670 1 76 . 1 . 1 7 7 ASN ND2 N 15 112.153 0.002 . . . . . . A 7 ASN ND2 . 30670 1 77 . 1 . 1 8 8 PRO HA H 1 5.071 0.005 . . . . . . A 8 PRO HA . 30670 1 78 . 1 . 1 8 8 PRO HB2 H 1 2.091 0.008 . . . . . . A 8 PRO HB2 . 30670 1 79 . 1 . 1 8 8 PRO HB3 H 1 2.387 0.006 . . . . . . A 8 PRO HB3 . 30670 1 80 . 1 . 1 8 8 PRO HG2 H 1 1.776 0.006 . . . . . . A 8 PRO HG2 . 30670 1 81 . 1 . 1 8 8 PRO HG3 H 1 1.925 0.006 . . . . . . A 8 PRO HG3 . 30670 1 82 . 1 . 1 8 8 PRO HD2 H 1 3.455 0.003 . . . . . . A 8 PRO HD2 . 30670 1 83 . 1 . 1 8 8 PRO HD3 H 1 3.541 0.004 . . . . . . A 8 PRO HD3 . 30670 1 84 . 1 . 1 8 8 PRO CA C 13 59.860 0.000 . . . . . . A 8 PRO CA . 30670 1 85 . 1 . 1 8 8 PRO CB C 13 30.309 0.016 . . . . . . A 8 PRO CB . 30670 1 86 . 1 . 1 8 8 PRO CG C 13 21.857 0.009 . . . . . . A 8 PRO CG . 30670 1 87 . 1 . 1 8 8 PRO CD C 13 47.554 0.009 . . . . . . A 8 PRO CD . 30670 1 88 . 1 . 1 9 9 PRO HA H 1 4.264 0.008 . . . . . . A 9 PRO HA . 30670 1 89 . 1 . 1 9 9 PRO HB2 H 1 1.665 0.006 . . . . . . A 9 PRO HB2 . 30670 1 90 . 1 . 1 9 9 PRO HB3 H 1 2.113 0.008 . . . . . . A 9 PRO HB3 . 30670 1 91 . 1 . 1 9 9 PRO HG2 H 1 2.110 0.007 . . . . . . A 9 PRO HG2 . 30670 1 92 . 1 . 1 9 9 PRO HG3 H 1 2.110 0.006 . . . . . . A 9 PRO HG3 . 30670 1 93 . 1 . 1 9 9 PRO HD2 H 1 3.829 0.005 . . . . . . A 9 PRO HD2 . 30670 1 94 . 1 . 1 9 9 PRO HD3 H 1 3.646 0.004 . . . . . . A 9 PRO HD3 . 30670 1 95 . 1 . 1 9 9 PRO CA C 13 60.761 0.000 . . . . . . A 9 PRO CA . 30670 1 96 . 1 . 1 9 9 PRO CB C 13 29.633 0.073 . . . . . . A 9 PRO CB . 30670 1 97 . 1 . 1 9 9 PRO CG C 13 24.972 0.000 . . . . . . A 9 PRO CG . 30670 1 98 . 1 . 1 9 9 PRO CD C 13 47.919 0.017 . . . . . . A 9 PRO CD . 30670 1 99 . 1 . 1 10 10 ILE H H 1 7.348 0.003 . . . . . . A 10 ILE H . 30670 1 100 . 1 . 1 10 10 ILE HA H 1 4.116 0.004 . . . . . . A 10 ILE HA . 30670 1 101 . 1 . 1 10 10 ILE HB H 1 1.411 0.012 . . . . . . A 10 ILE HB . 30670 1 102 . 1 . 1 10 10 ILE HG12 H 1 0.848 0.008 . . . . . . A 10 ILE HG12 . 30670 1 103 . 1 . 1 10 10 ILE HG13 H 1 1.258 0.006 . . . . . . A 10 ILE HG13 . 30670 1 104 . 1 . 1 10 10 ILE HG21 H 1 0.495 0.004 . . . . . . A 10 ILE HG21 . 30670 1 105 . 1 . 1 10 10 ILE HG22 H 1 0.495 0.004 . . . . . . A 10 ILE HG22 . 30670 1 106 . 1 . 1 10 10 ILE HG23 H 1 0.495 0.004 . . . . . . A 10 ILE HG23 . 30670 1 107 . 1 . 1 10 10 ILE HD11 H 1 0.739 0.004 . . . . . . A 10 ILE HD11 . 30670 1 108 . 1 . 1 10 10 ILE HD12 H 1 0.739 0.004 . . . . . . A 10 ILE HD12 . 30670 1 109 . 1 . 1 10 10 ILE HD13 H 1 0.739 0.004 . . . . . . A 10 ILE HD13 . 30670 1 110 . 1 . 1 10 10 ILE CA C 13 56.503 0.000 . . . . . . A 10 ILE CA . 30670 1 111 . 1 . 1 10 10 ILE CB C 13 38.358 0.000 . . . . . . A 10 ILE CB . 30670 1 112 . 1 . 1 10 10 ILE CG1 C 13 24.320 0.018 . . . . . . A 10 ILE CG1 . 30670 1 113 . 1 . 1 10 10 ILE CG2 C 13 14.465 0.000 . . . . . . A 10 ILE CG2 . 30670 1 114 . 1 . 1 10 10 ILE CD1 C 13 10.356 0.000 . . . . . . A 10 ILE CD1 . 30670 1 115 . 1 . 1 10 10 ILE N N 15 119.801 0.000 . . . . . . A 10 ILE N . 30670 1 116 . 1 . 1 11 11 ALA H H 1 8.497 0.001 . . . . . . A 11 ALA H . 30670 1 117 . 1 . 1 11 11 ALA HA H 1 5.187 0.011 . . . . . . A 11 ALA HA . 30670 1 118 . 1 . 1 11 11 ALA HB1 H 1 2.949 0.005 . . . . . . A 11 ALA HB1 . 30670 1 119 . 1 . 1 11 11 ALA HB2 H 1 3.097 0.004 . . . . . . A 11 ALA HB2 . 30670 1 120 . 1 . 1 11 11 ALA HB3 H 1 3.097 0.004 . . . . . . A 11 ALA HB2 . 30670 1 121 . 1 . 1 11 11 ALA CA C 13 50.478 0.000 . . . . . . A 11 ALA CA . 30670 1 122 . 1 . 1 11 11 ALA CB C 13 25.637 0.018 . . . . . . A 11 ALA CB . 30670 1 123 . 1 . 1 11 11 ALA N N 15 121.064 0.000 . . . . . . A 11 ALA N . 30670 1 124 . 1 . 1 12 12 PHE H H 1 8.848 0.002 . . . . . . A 12 PHE H . 30670 1 125 . 1 . 1 12 12 PHE HA H 1 4.939 0.008 . . . . . . A 12 PHE HA . 30670 1 126 . 1 . 1 12 12 PHE HB2 H 1 2.993 0.007 . . . . . . A 12 PHE HB2 . 30670 1 127 . 1 . 1 12 12 PHE HB3 H 1 3.362 0.008 . . . . . . A 12 PHE HB3 . 30670 1 128 . 1 . 1 12 12 PHE HD1 H 1 7.230 0.001 . . . . . . A 12 PHE HD1 . 30670 1 129 . 1 . 1 12 12 PHE HD2 H 1 7.230 0.001 . . . . . . A 12 PHE HD2 . 30670 1 130 . 1 . 1 12 12 PHE CA C 13 53.741 0.000 . . . . . . A 12 PHE CA . 30670 1 131 . 1 . 1 12 12 PHE CB C 13 36.423 0.007 . . . . . . A 12 PHE CB . 30670 1 132 . 1 . 1 12 12 PHE N N 15 122.059 0.000 . . . . . . A 12 PHE N . 30670 1 133 . 1 . 1 13 13 PRO HA H 1 4.413 0.005 . . . . . . A 13 PRO HA . 30670 1 134 . 1 . 1 13 13 PRO HB2 H 1 1.994 0.005 . . . . . . A 13 PRO HB2 . 30670 1 135 . 1 . 1 13 13 PRO HB3 H 1 2.431 0.004 . . . . . . A 13 PRO HB3 . 30670 1 136 . 1 . 1 13 13 PRO HG2 H 1 2.096 0.006 . . . . . . A 13 PRO HG2 . 30670 1 137 . 1 . 1 13 13 PRO HG3 H 1 2.185 0.005 . . . . . . A 13 PRO HG3 . 30670 1 138 . 1 . 1 13 13 PRO HD2 H 1 4.057 0.011 . . . . . . A 13 PRO HD2 . 30670 1 139 . 1 . 1 13 13 PRO HD3 H 1 4.013 0.014 . . . . . . A 13 PRO HD3 . 30670 1 140 . 1 . 1 13 13 PRO CA C 13 62.455 0.000 . . . . . . A 13 PRO CA . 30670 1 141 . 1 . 1 13 13 PRO CB C 13 29.031 0.003 . . . . . . A 13 PRO CB . 30670 1 142 . 1 . 1 13 13 PRO CG C 13 24.991 0.020 . . . . . . A 13 PRO CG . 30670 1 143 . 1 . 1 13 13 PRO CD C 13 48.433 0.004 . . . . . . A 13 PRO CD . 30670 1 144 . 1 . 1 14 14 ASN H H 1 7.850 0.001 . . . . . . A 14 ASN H . 30670 1 145 . 1 . 1 14 14 ASN HA H 1 4.572 0.007 . . . . . . A 14 ASN HA . 30670 1 146 . 1 . 1 14 14 ASN HB2 H 1 2.867 0.003 . . . . . . A 14 ASN HB2 . 30670 1 147 . 1 . 1 14 14 ASN HB3 H 1 3.181 0.009 . . . . . . A 14 ASN HB3 . 30670 1 148 . 1 . 1 14 14 ASN HD21 H 1 7.440 0.000 . . . . . . A 14 ASN HD21 . 30670 1 149 . 1 . 1 14 14 ASN HD22 H 1 6.588 0.001 . . . . . . A 14 ASN HD22 . 30670 1 150 . 1 . 1 14 14 ASN CA C 13 50.255 0.000 . . . . . . A 14 ASN CA . 30670 1 151 . 1 . 1 14 14 ASN CB C 13 34.468 0.014 . . . . . . A 14 ASN CB . 30670 1 152 . 1 . 1 14 14 ASN N N 15 113.683 0.000 . . . . . . A 14 ASN N . 30670 1 153 . 1 . 1 14 14 ASN ND2 N 15 109.273 0.003 . . . . . . A 14 ASN ND2 . 30670 1 154 . 2 . 2 1 1 WMH C C 13 44.063 0.002 . . . . . . A 101 WMH C . 30670 1 155 . 2 . 2 1 1 WMH H2 H 1 4.480 0.004 . . . . . . A 101 WMH H2 . 30670 1 156 . 2 . 2 1 1 WMH H1 H 1 4.178 0.004 . . . . . . A 101 WMH H1 . 30670 1 157 . 2 . 2 1 1 WMH H5 H 1 7.400 0.000 . . . . . . A 101 WMH H5 . 30670 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 30670 _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 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 H #INAME 2 H #CYANAFORMAT HH 1 8.398 4.304 1 T 8.594e+05 0.00e+00 a 0 H.1 HA2.1 2 8.403 3.809 1 T 1.594e+06 0.00e+00 a 0 H.1 HA3.1 3 7.937 4.304 1 T 5.855e+05 0.00e+00 a 0 H.2 HA2.1 4 7.939 4.392 1 T 6.505e+05 0.00e+00 a 0 H.2 HA.2 5 7.937 3.809 1 T 3.714e+05 0.00e+00 a 0 H.2 HA3.1 6 7.937 1.916 1 T 1.676e+06 0.00e+00 a 0 H.2 HB2.2 6 7.937 1.916 1 T 1.676e+06 0.00e+00 a 0 H.2 HB3.2 7 8.602 5.263 1 T 4.362e+06 0.00e+00 a 0 H.4 HA.3 8 8.617 4.388 1 T 4.676e+06 0.00e+00 a 0 H.3 HA.2 9 8.614 2.414 1 T 1.365e+06 0.00e+00 a 0 H.3 HB2.3 11 8.617 1.848 1 T 7.362e+05 0.00e+00 a 0 H.3 HB3.3 12 8.602 4.406 1 T 5.037e+06 0.00e+00 a 0 H.4 HA.4 13 8.597 1.492 1 T 1.124e+06 0.00e+00 a 0 H.4 HB2.4 14 8.579 4.598 1 T 1.070e+06 0.00e+00 a 0 H.5 HA.5 15 8.579 2.971 1 T 1.234e+06 0.00e+00 a 0 H.5 HB3.5 16 8.579 4.407 1 T 4.602e+06 0.00e+00 a 0 H.5 HA.4 18 7.326 4.596 1 T 1.310e+06 0.00e+00 a 0 H.6 HA.5 19 7.326 3.633 1 T 3.548e+05 0.00e+00 a 0 H.6 HB3.6 20 8.287 5.005 1 T 6.311e+05 0.00e+00 a 0 H.7 HA.7 21 8.295 4.278 1 T 1.704e+06 0.00e+00 a 0 H.7 HA.6 22 8.295 3.864 1 T 1.782e+06 0.00e+00 a 0 H.7 HB2.6 23 8.295 3.633 1 T 4.211e+05 0.00e+00 a 0 H.7 HB3.6 24 8.295 2.838 1 T 8.116e+05 0.00e+00 a 0 H.7 HB2.7 25 8.295 2.581 1 T 5.035e+05 0.00e+00 a 0 H.7 HB3.7 26 7.348 4.118 1 T 3.482e+05 0.00e+00 a 0 H.10 HA.10 27 7.347 0.846 1 T 1.401e+05 0.00e+00 a 0 H.10 HG13.10 28 7.345 1.406 1 T 5.494e+05 0.00e+00 a 0 H.10 HB.10 29 8.499 5.183 1 T 8.864e+05 0.00e+00 a 0 H.11 HA.11 30 8.497 3.092 1 T 2.591e+05 0.00e+00 a 0 H.11 HB2.11 31 8.497 2.946 1 T 8.133e+05 0.00e+00 a 0 H.11 HB3.11 32 8.497 4.118 1 T 4.213e+06 0.00e+00 a 0 H.11 HA.10 33 8.842 4.933 1 T 4.274e+05 0.00e+00 a 0 H.12 HA.12 34 8.850 3.357 1 T 3.393e+05 0.00e+00 a 0 H.12 HB2.12 35 8.849 2.990 1 T 1.961e+06 0.00e+00 a 0 H.12 HB3.12 36 8.850 5.181 1 T 4.114e+06 0.00e+00 a 0 H.12 HA.11 37 4.057 4.934 1 T 2.204e+06 0.00e+00 a 0 HD3.13 HA.12 38 4.008 4.934 1 T 1.254e+06 0.00e+00 a 0 HD2.13 HA.12 39 4.063 4.414 1 T 2.160e+05 0.00e+00 a 0 - - 40 4.006 4.407 1 T 1.983e+05 0.00e+00 a 0 - - 41 4.054 3.360 1 T 5.744e+05 0.00e+00 a 0 HD3.13 HB2.12 42 4.006 3.360 1 T 1.110e+06 0.00e+00 a 0 HD2.13 HB2.12 43 7.848 4.568 1 T 8.610e+05 0.00e+00 a 0 H.14 HA.14 44 7.851 4.413 1 T 5.891e+05 0.00e+00 a 0 H.14 HA.13 45 7.850 3.181 1 T 2.329e+05 0.00e+00 a 0 H.14 HB2.14 46 7.850 2.868 1 T 9.310e+05 0.00e+00 a 0 H.14 HB3.14 47 7.350 4.261 1 T 3.249e+06 0.00e+00 a 0 H.10 HA.9 48 3.631 4.278 1 T 1.699e+06 0.00e+00 a 0 - - 49 3.828 4.271 1 T 2.704e+06 0.00e+00 a 0 - - 50 3.826 2.101 1 T 2.010e+06 0.00e+00 a 0 HD3.9 HB2.9 50 3.826 2.101 1 T 2.010e+06 0.00e+00 a 0 HD3.9 HG3.9 50 3.826 2.101 1 T 2.010e+06 0.00e+00 a 0 HD3.9 HG2.9 51 3.645 2.117 1 T 1.844e+06 0.00e+00 a 0 HD2.9 HG3.9 52 3.831 3.645 1 T 1.674e+07 0.00e+00 a 0 HD3.9 HD2.9 53 3.648 3.826 1 T 2.159e+07 0.00e+00 a 0 - - 54 3.825 5.068 1 T 2.526e+06 0.00e+00 a 0 HD3.9 HA.8 55 3.646 5.068 1 T 1.548e+06 0.00e+00 a 0 HD2.9 HA.8 56 3.539 1.935 1 T 7.690e+05 0.00e+00 a 0 HD2.8 HG2.8 57 3.455 1.928 1 T 1.397e+06 0.00e+00 a 0 HD3.8 HG2.8 58 3.539 1.776 1 T 1.001e+06 0.00e+00 a 0 HD2.8 HG3.8 59 3.453 1.776 1 T 1.164e+06 0.00e+00 a 0 HD3.8 HG3.8 60 2.397 3.455 1 T 3.027e+05 0.00e+00 a 0 HB2.8 HD3.8 61 1.921 3.544 1 T 7.802e+05 0.00e+00 a 0 HG2.8 HD2.8 62 1.777 3.544 1 T 8.553e+05 0.00e+00 a 0 HG3.8 HD2.8 63 1.925 3.454 1 T 1.450e+06 0.00e+00 a 0 HG2.8 HD3.8 64 1.773 3.452 1 T 1.026e+06 0.00e+00 a 0 HG3.8 HD3.8 65 2.387 5.066 1 T 9.546e+05 0.00e+00 a 0 HB2.8 HA.8 66 2.097 5.068 1 T 9.379e+05 0.00e+00 a 0 HB3.8 HA.8 67 1.919 1.775 1 T 1.555e+07 0.00e+00 a 0 HG2.8 HG3.8 68 1.783 1.927 1 T 1.374e+07 0.00e+00 a 0 - - 69 1.780 2.083 1 T 9.118e+05 0.00e+00 a 0 HG3.8 HB3.8 70 1.925 2.077 1 T 1.436e+06 0.00e+00 a 0 - - 71 4.060 2.182 1 T 5.422e+05 0.00e+00 a 0 HD3.13 HG2.13 72 4.007 2.190 1 T 7.012e+05 0.00e+00 a 0 HD2.13 HG2.13 74 4.018 2.099 1 T 3.839e+05 0.00e+00 a 0 HD2.13 HG3.13 75 2.431 4.053 1 T 1.848e+05 0.00e+00 a 0 HB2.13 HD2.13 75 2.431 4.053 1 T 1.848e+05 0.00e+00 a 0 HB2.13 HD3.13 76 1.993 4.003 1 T 4.508e+05 0.00e+00 a 0 HB3.13 HD2.13 77 1.994 4.059 1 T 3.803e+05 0.00e+00 a 0 HB3.13 HD3.13 79 2.177 4.054 1 T 9.614e+05 0.00e+00 a 0 HG2.13 HD3.13 80 2.185 4.012 1 T 1.078e+06 0.00e+00 a 0 HG2.13 HD2.13 81 2.092 4.057 1 T 8.497e+05 0.00e+00 a 0 HG3.13 HD3.13 82 2.092 4.003 1 T 4.236e+05 0.00e+00 a 0 HG3.13 HD2.13 83 1.988 4.412 1 T 4.240e+05 0.00e+00 a 0 HB3.13 HA.13 84 2.181 4.405 1 T 2.353e+05 0.00e+00 a 0 HG2.13 HA.13 85 2.095 4.408 1 T 3.621e+05 0.00e+00 a 0 HG3.13 HA.13 86 2.429 4.414 1 T 1.180e+06 0.00e+00 a 0 HB2.13 HA.13 87 1.658 3.836 1 T 2.644e+05 0.00e+00 a 0 HB3.9 HD3.9 88 1.658 3.646 1 T 3.925e+05 0.00e+00 a 0 HB3.9 HD2.9 89 2.102 3.643 1 T 1.796e+06 0.00e+00 a 0 HB2.9 HD2.9 90 2.098 3.826 1 T 1.722e+06 0.00e+00 a 0 HG3.9 HD3.9 91 7.353 1.253 1 T 9.065e+04 0.00e+00 a 0 H.10 HG12.10 94 8.849 5.257 1 T 2.820e+05 0.00e+00 a 0 H.12 HA.3 95 8.602 5.179 1 T 2.530e+05 0.00e+00 a 0 H.4 HA.11 96 8.404 4.570 1 T 4.506e+05 0.00e+00 a 0 H.1 HA.14 97 7.850 3.361 1 T 6.699e+05 0.00e+00 a 0 H.14 HB2.12 98 7.851 2.993 1 T 4.858e+05 0.00e+00 a 0 H.14 HB3.12 99 7.937 2.993 1 T 3.761e+05 0.00e+00 a 0 H.2 HB3.12 100 8.498 0.493 1 T 3.395e+05 0.00e+00 a 0 H.11 QG2.10 101 8.849 3.100 1 T 8.416e+05 0.00e+00 a 0 H.12 HB2.11 102 7.229 2.995 1 T 9.833e+05 0.00e+00 a 0 QD.12 HB3.12 103 7.229 3.363 1 T 4.301e+05 0.00e+00 a 0 QD.12 HB2.12 104 7.324 3.267 1 T 2.926e+05 0.00e+00 a 0 QD.5 HB2.5 105 7.439 6.589 1 T 3.953e+07 0.00e+00 a 0 HD21.14 HD22.14 106 7.555 6.854 1 T 2.903e+07 0.00e+00 a 0 HD21.7 HD22.7 107 7.440 3.181 1 T 4.719e+05 0.00e+00 a 0 HD21.14 HB2.14 108 7.440 2.866 1 T 4.781e+05 0.00e+00 a 0 HD21.14 HB3.14 109 6.588 3.181 1 T 2.516e+05 0.00e+00 a 0 HD22.14 HB2.14 110 6.588 2.867 1 T 2.468e+05 0.00e+00 a 0 HD22.14 HB3.14 111 6.851 2.840 1 T 9.117e+04 0.00e+00 a 0 HD22.7 HB2.7 112 7.555 2.838 1 T 2.315e+05 0.00e+00 a 0 HD21.7 HB2.7 113 6.588 1.919 1 T 1.716e+05 0.00e+00 a 0 HD22.14 HB3.2 113 6.588 1.919 1 T 1.716e+05 0.00e+00 a 0 HD22.14 HB2.2 114 7.229 1.909 1 T 2.818e+05 0.00e+00 a 0 QD.12 HB2.2 115 8.849 7.231 1 T 2.729e+05 0.00e+00 a 0 H.12 QD.12 116 8.594 7.345 1 T 4.860e+05 0.00e+00 a 0 H.4 H.10 117 8.404 7.937 1 T 6.744e+05 0.00e+00 a 0 H.1 H.2 118 8.404 7.851 1 T 7.044e+05 0.00e+00 a 0 H.1 H.14 119 7.394 2.946 1 T 1.561e+06 0.00e+00 a 0 - HB3.11 120 7.393 3.097 1 T 3.043e+05 0.00e+00 a 0 - HB2.11 121 7.394 4.124 1 T 2.117e+05 0.00e+00 a 0 - HA.10 122 5.259 2.417 1 T 3.269e+05 0.00e+00 a 0 HA.3 HB2.3 123 5.263 1.850 1 T 3.807e+05 0.00e+00 a 0 HA.3 HB3.3 124 5.263 4.180 1 T 2.831e+05 0.00e+00 a 0 - - 125 7.937 8.406 1 T 1.297e+06 0.00e+00 a 0 H.2 H.1 126 7.851 8.406 1 T 1.260e+06 0.00e+00 a 0 H.14 H.1 128 8.296 7.328 1 T 1.421e+05 0.00e+00 a 0 H.7 H.6 129 8.497 7.394 1 T 1.853e+05 0.00e+00 a 0 H.11 - 130 5.203 3.101 1 T 2.116e+05 0.00e+00 a 0 HA.11 HB2.11 131 5.070 3.829 1 T 2.844e+05 0.00e+00 a 0 HA.8 HD3.9 132 5.056 2.386 1 T 2.496e+05 0.00e+00 a 0 - - 133 4.955 2.993 1 T 2.962e+05 0.00e+00 a 0 HA.12 HB3.12 134 4.485 4.182 1 T 2.780e+06 0.00e+00 a 0 HG2.3 HG3.3 135 4.591 2.969 1 T 3.427e+05 0.00e+00 a 0 HA.5 HB3.5 136 4.180 3.099 1 T 9.032e+05 0.00e+00 a 0 HG3.3 HB2.11 137 4.179 2.414 1 T 4.679e+05 0.00e+00 a 0 HG3.3 HB2.3 138 4.174 1.857 1 T 2.248e+05 0.00e+00 a 0 HG3.3 HB3.3 142 7.851 4.010 1 T 2.925e+05 0.00e+00 a 0 H.14 HD2.13 143 7.851 1.993 1 T 3.262e+05 0.00e+00 a 0 H.14 HB3.13 144 4.116 0.494 1 T 3.288e+05 0.00e+00 a 0 HA.10 QG2.10 145 4.114 0.849 1 T 2.114e+05 0.00e+00 a 0 HA.10 HG13.10 146 4.109 1.408 1 T 5.269e+05 0.00e+00 a 0 HA.10 HB.10 147 4.115 1.257 1 T 1.577e+05 0.00e+00 a 0 HA.10 HG12.10 148 1.446 0.497 1 T 3.607e+05 0.00e+00 a 0 HB.10 QG2.10 149 1.362 0.494 1 T 2.091e+05 0.00e+00 a 0 - QG2.10 150 1.408 0.738 1 T 2.022e+05 0.00e+00 a 0 HB.10 QD1.10 151 1.258 0.848 1 T 4.470e+06 0.00e+00 a 0 HG12.10 HG13.10 152 1.412 4.118 1 T 5.864e+05 0.00e+00 a 0 HB.10 HA.10 153 1.257 4.114 1 T 1.466e+05 0.00e+00 a 0 HG12.10 HA.10 154 0.493 4.117 1 T 5.898e+05 0.00e+00 a 0 QG2.10 HA.10 155 0.735 4.115 1 T 4.343e+05 0.00e+00 a 0 QD1.10 HA.10 156 2.887 1.642 1 T 2.398e+06 0.00e+00 a 0 HE3.2 HD2.2 156 2.887 1.642 1 T 2.398e+06 0.00e+00 a 0 HE3.2 HD3.2 156 2.887 1.642 1 T 2.398e+06 0.00e+00 a 0 HE2.2 HD2.2 156 2.887 1.642 1 T 2.398e+06 0.00e+00 a 0 HE2.2 HD3.2 157 1.921 2.873 1 T 1.463e+05 0.00e+00 a 0 - - 158 1.661 2.906 1 T 2.313e+06 0.00e+00 a 0 - - 159 4.268 2.117 1 T 5.941e+05 0.00e+00 a 0 HA.9 HB2.9 159 4.268 2.117 1 T 5.941e+05 0.00e+00 a 0 HA.9 HG3.9 159 4.268 2.117 1 T 5.941e+05 0.00e+00 a 0 HA.9 HG2.9 160 4.417 2.433 1 T 2.615e+05 0.00e+00 a 0 HA.13 HB2.13 161 4.364 1.917 1 T 1.088e+05 0.00e+00 a 0 - - 163 3.651 2.392 1 T 1.844e+05 0.00e+00 a 0 HD2.9 HB2.8 164 4.284 3.631 1 T 8.420e+05 0.00e+00 a 0 HA.6 HB3.6 166 4.318 3.811 1 T 5.330e+06 0.00e+00 a 0 HA2.1 HA3.1 167 3.536 3.455 1 T 2.395e+07 0.00e+00 a 0 - - 168 3.090 2.946 1 T 2.772e+07 0.00e+00 a 0 HB2.11 HB3.11 169 3.255 2.971 1 T 1.427e+07 0.00e+00 a 0 HB2.5 HB3.5 170 3.170 2.867 1 T 1.676e+07 0.00e+00 a 0 HB2.14 HB3.14 171 2.823 2.584 1 T 1.391e+07 0.00e+00 a 0 HB2.7 HB3.7 172 2.420 1.850 1 T 8.141e+06 0.00e+00 a 0 HB2.3 HB3.3 174 2.376 2.092 1 T 7.482e+06 0.00e+00 a 0 HB2.8 HB3.8 175 2.176 1.995 1 T 3.635e+06 0.00e+00 a 0 HG2.13 HB3.13 176 2.130 1.673 1 T 3.213e+06 0.00e+00 a 0 - HB3.9 178 1.939 1.327 1 T 1.078e+06 0.00e+00 a 0 - - 179 1.624 1.414 1 T 5.859e+06 0.00e+00 a 0 HD2.2 HG2.2 179 1.624 1.414 1 T 5.859e+06 0.00e+00 a 0 HD3.2 HG2.2 180 1.497 0.895 1 T 3.120e+06 0.00e+00 a 0 HG.4 QD2.4 180 1.497 0.895 1 T 3.120e+06 0.00e+00 a 0 HG.4 QD1.4 180 1.497 0.895 1 T 3.120e+06 0.00e+00 a 0 HB2.4 QD2.4 180 1.497 0.895 1 T 3.120e+06 0.00e+00 a 0 HB2.4 QD1.4 181 1.416 0.847 1 T 1.064e+06 0.00e+00 a 0 HB3.4 QD2.4 186 8.849 4.181 1 T 1.855e+05 0.00e+00 a 0 H.12 HG3.3 187 8.616 5.265 1 T 3.157e+06 0.00e+00 a 0 H.3 HA.3 188 8.619 4.482 1 T 2.454e+05 0.00e+00 a 0 H.3 HG2.3 190 8.613 4.181 1 T 1.989e+05 0.00e+00 a 0 H.3 HG3.3 191 8.579 3.264 1 T 4.918e+05 0.00e+00 a 0 H.5 HB2.5 192 8.588 1.418 1 T 5.573e+05 0.00e+00 a 0 H.4 HB3.4 193 8.616 1.904 1 T 5.781e+05 0.00e+00 a 0 H.3 HB3.2 193 8.616 1.904 1 T 5.781e+05 0.00e+00 a 0 H.3 HB2.2 194 7.937 1.412 1 T 1.462e+05 0.00e+00 a 0 H.2 HG2.2 195 8.497 1.405 1 T 2.294e+05 0.00e+00 a 0 H.11 HB.10 196 7.937 1.631 1 T 8.057e+04 0.00e+00 a 0 H.2 HD2.2 196 7.937 1.631 1 T 8.057e+04 0.00e+00 a 0 H.2 HD3.2 197 7.219 0.911 1 T 3.564e+05 0.00e+00 a 0 - - 198 7.220 0.733 1 T 2.188e+05 0.00e+00 a 0 - - 199 7.220 0.496 1 T 3.955e+05 0.00e+00 a 0 - - 200 7.219 1.490 1 T 3.076e+05 0.00e+00 a 0 - - 201 7.228 4.021 1 T 1.702e+05 0.00e+00 a 0 QD.12 HD2.13 202 7.324 3.862 1 T 1.982e+05 0.00e+00 a 0 H.6 HB2.6 203 7.324 4.271 1 T 3.110e+06 0.00e+00 a 0 H.6 HA.6 204 7.354 0.488 1 T 1.095e+05 0.00e+00 a 0 H.10 QG2.10 205 7.332 1.489 1 T 1.394e+05 0.00e+00 a 0 H.6 HG.4 206 7.232 4.930 1 T 2.414e+05 0.00e+00 a 0 QD.12 HA.12 208 7.393 1.665 1 T 1.654e+05 0.00e+00 a 0 - HB3.9 209 4.288 3.879 1 T 2.230e+05 0.00e+00 a 0 - - 210 4.113 0.737 1 T 9.708e+04 0.00e+00 a 0 HA.10 QD1.10 211 4.061 1.999 1 T 1.906e+05 0.00e+00 a 0 HD3.13 HB3.13 212 4.011 1.994 1 T 2.432e+05 0.00e+00 a 0 HD2.13 HB3.13 213 4.078 2.101 1 T 3.323e+05 0.00e+00 a 0 HD3.13 HG3.13 214 4.056 2.431 1 T 1.104e+05 0.00e+00 a 0 HD3.13 HB2.13 215 4.007 2.431 1 T 1.006e+05 0.00e+00 a 0 HD2.13 HB2.13 216 3.827 1.670 1 T 1.011e+05 0.00e+00 a 0 HD3.9 HB3.9 217 3.648 1.666 1 T 2.103e+05 0.00e+00 a 0 HD2.9 HB3.9 218 3.539 2.391 1 T 9.005e+04 0.00e+00 a 0 HD2.8 HB2.8 219 3.454 2.389 1 T 1.384e+05 0.00e+00 a 0 HD3.8 HB2.8 220 1.904 1.420 1 T 3.412e+05 0.00e+00 a 0 HB2.2 HG2.2 220 1.904 1.420 1 T 3.412e+05 0.00e+00 a 0 HB3.2 HG2.2 221 1.253 0.496 1 T 1.293e+05 0.00e+00 a 0 HG12.10 QG2.10 222 1.276 0.737 1 T 3.298e+06 0.00e+00 a 0 - - 223 1.946 1.417 1 T 3.260e+05 0.00e+00 a 0 - - 225 2.439 1.996 1 T 3.836e+06 0.00e+00 a 0 - - 226 8.298 6.195 1 T 2.116e+05 0.00e+00 a 0 H.7 - 227 8.847 7.941 1 T 1.116e+05 0.00e+00 a 0 H.12 H.2 228 7.938 8.610 1 T 1.520e+05 0.00e+00 a 0 H.2 H.3 229 7.936 8.849 1 T 2.359e+05 0.00e+00 a 0 - - 230 7.850 8.848 1 T 9.712e+04 0.00e+00 a 0 H.14 H.12 231 8.403 8.844 1 T 1.588e+05 0.00e+00 a 0 H.1 H.12 232 8.495 8.845 1 T 1.100e+05 0.00e+00 a 0 H.11 H.12 233 7.395 8.495 1 T 6.681e+05 0.00e+00 a 0 - - 234 7.394 8.907 1 T 6.869e+05 0.00e+00 a 0 - - 235 7.341 8.595 1 T 7.262e+05 0.00e+00 a 0 H.10 H.4 236 7.229 8.852 1 T 4.736e+05 0.00e+00 a 0 QD.12 H.12 237 7.495 6.709 1 T 8.378e+05 0.00e+00 a 0 - - 238 7.476 6.863 1 T 3.249e+05 0.00e+00 a 0 - - 239 7.477 6.766 1 T 2.003e+05 0.00e+00 a 0 - - 240 7.596 6.940 1 T 2.905e+06 0.00e+00 a 0 - - 241 7.588 6.895 1 T 4.070e+06 0.00e+00 a 0 - - 242 7.327 8.292 1 T 3.805e+05 0.00e+00 a 0 H.6 H.7 243 6.709 7.496 1 T 8.182e+05 0.00e+00 a 0 - - 244 6.514 7.358 1 T 9.196e+04 0.00e+00 a 0 - - 245 6.942 7.599 1 T 2.676e+06 0.00e+00 a 0 - - 246 6.768 7.481 1 T 1.594e+05 0.00e+00 a 0 - - 247 7.391 5.560 1 T 1.550e+05 0.00e+00 a 0 - - 248 8.241 4.537 1 T 1.679e+05 0.00e+00 a 0 - - 249 8.403 4.409 1 T 2.077e+05 0.00e+00 a 0 H.1 HA.4 250 8.137 4.120 1 T 1.451e+05 0.00e+00 a 0 - - 251 8.064 4.270 1 T 1.574e+05 0.00e+00 a 0 - - 252 7.730 4.355 1 T 1.859e+05 0.00e+00 a 0 - - 253 8.032 4.861 1 T 1.110e+05 0.00e+00 a 0 - - 254 7.396 4.036 1 T 1.921e+05 0.00e+00 a 0 - - 255 8.406 3.179 1 T 1.128e+05 0.00e+00 a 0 H.1 HB2.14 256 8.405 2.992 1 T 1.637e+05 0.00e+00 a 0 H.1 HB3.12 257 7.938 3.179 1 T 8.515e+04 0.00e+00 a 0 H.2 HB2.14 258 7.327 2.962 1 T 1.120e+05 0.00e+00 a 0 H.6 HB3.5 259 6.587 2.987 1 T 9.258e+04 0.00e+00 a 0 HD22.14 HB3.12 260 7.849 2.430 1 T 9.792e+04 0.00e+00 a 0 H.14 HB2.13 261 8.322 2.272 1 T 1.149e+05 0.00e+00 a 0 - - 262 7.346 1.661 1 T 1.668e+05 0.00e+00 a 0 H.10 HB3.9 263 7.214 1.266 1 T 1.047e+05 0.00e+00 a 0 - - 264 7.221 1.701 1 T 1.029e+05 0.00e+00 a 0 - - 265 7.439 1.915 1 T 1.021e+05 0.00e+00 a 0 - - 266 7.396 2.166 1 T 1.681e+05 0.00e+00 a 0 - - 267 7.338 2.109 1 T 2.129e+05 0.00e+00 a 0 - - 268 7.330 2.234 1 T 1.558e+05 0.00e+00 a 0 - - 269 8.241 1.463 1 T 1.045e+05 0.00e+00 a 0 - - 270 8.850 1.908 1 T 1.051e+05 0.00e+00 a 0 - - 271 8.600 0.498 1 T 9.365e+04 0.00e+00 a 0 - - 272 7.391 0.622 1 T 1.244e+05 0.00e+00 a 0 - - 273 5.267 5.175 1 T 3.898e+05 0.00e+00 a 0 - - 274 5.069 4.990 1 T 1.966e+05 0.00e+00 a 0 - - 275 5.182 4.176 1 T 1.204e+05 0.00e+00 a 0 HA.11 HG3.3 276 5.215 2.948 1 T 2.335e+05 0.00e+00 a 0 HA.11 HB3.11 277 5.144 2.941 1 T 1.920e+05 0.00e+00 a 0 - - 278 4.580 3.266 1 T 1.667e+05 0.00e+00 a 0 HA.14 HB2.5 279 4.557 3.181 1 T 1.658e+05 0.00e+00 a 0 HA.14 HB2.14 280 3.822 2.397 1 T 1.362e+05 0.00e+00 a 0 - - 281 4.242 1.664 1 T 1.804e+05 0.00e+00 a 0 - - 282 4.404 0.867 1 T 1.315e+05 0.00e+00 a 0 - - 283 4.264 0.864 1 T 1.102e+05 0.00e+00 a 0 - - 284 4.389 1.489 1 T 1.805e+05 0.00e+00 a 0 - - 285 4.400 1.418 1 T 1.908e+05 0.00e+00 a 0 - - 286 3.370 1.767 1 T 1.459e+05 0.00e+00 a 0 - - 287 4.143 3.958 1 T 6.399e+04 0.00e+00 a 0 - - 288 3.974 4.147 1 T 3.514e+05 0.00e+00 a 0 - - 289 3.974 3.835 1 T 1.212e+06 0.00e+00 a 0 - - 290 3.838 3.984 1 T 1.313e+06 0.00e+00 a 0 HD3.9 HD2.13 291 4.172 4.479 1 T 6.045e+06 0.00e+00 a 0 HG3.3 HG2.3 292 4.180 5.181 1 T 3.636e+05 0.00e+00 a 0 HG3.3 HA.11 293 4.179 5.262 1 T 4.791e+05 0.00e+00 a 0 HG3.3 HA.3 294 3.824 5.008 1 T 4.840e+05 0.00e+00 a 0 - - 295 3.650 5.005 1 T 2.824e+05 0.00e+00 a 0 - - 296 3.773 4.050 1 T 1.476e+05 0.00e+00 a 0 - - 297 3.372 4.010 1 T 1.151e+06 0.00e+00 a 0 HB2.12 HD2.13 298 3.346 4.010 1 T 1.231e+06 0.00e+00 a 0 HB2.12 HD2.13 299 3.359 4.939 1 T 5.830e+05 0.00e+00 a 0 HB2.12 HA.12 300 3.360 2.985 1 T 1.381e+06 0.00e+00 a 0 - - 301 3.264 4.595 1 T 7.194e+05 0.00e+00 a 0 HB2.5 HA.5 302 2.977 4.583 1 T 3.229e+05 0.00e+00 a 0 HB3.5 HA.5 303 3.183 4.574 1 T 6.066e+05 0.00e+00 a 0 HB2.14 HA.14 304 2.865 4.577 1 T 2.567e+05 0.00e+00 a 0 HB3.14 HA.14 305 2.952 4.180 1 T 6.674e+05 0.00e+00 a 0 HB3.11 HG3.3 306 3.097 4.173 1 T 1.022e+06 0.00e+00 a 0 HB2.11 HG3.3 307 3.100 4.479 1 T 1.986e+05 0.00e+00 a 0 HB2.11 HG2.3 308 3.097 5.176 1 T 1.154e+06 0.00e+00 a 0 HB2.11 HA.11 309 2.958 5.184 1 T 3.076e+05 0.00e+00 a 0 HB3.11 HA.11 310 2.952 3.099 1 T 2.195e+07 0.00e+00 a 0 HB3.11 HB2.11 311 2.991 4.936 1 T 4.853e+05 0.00e+00 a 0 HB3.12 HA.12 312 2.951 4.470 1 T 1.554e+05 0.00e+00 a 0 - - 313 2.839 5.007 1 T 1.025e+06 0.00e+00 a 0 HB2.7 HA.7 314 2.579 5.007 1 T -6.632e+04 0.00e+00 a 0 HB3.7 HA.7 315 2.421 5.258 1 T 3.790e+05 0.00e+00 a 0 HB2.3 HA.3 316 2.413 4.477 1 T 9.811e+05 0.00e+00 a 0 HB2.3 HG2.3 317 2.413 4.180 1 T 5.570e+05 0.00e+00 a 0 HB2.3 HG3.3 318 2.382 3.644 1 T 3.116e+05 0.00e+00 a 0 HB2.8 HD2.9 319 1.846 5.267 1 T 6.474e+05 0.00e+00 a 0 HB3.3 HA.3 320 1.921 5.069 1 T 1.162e+05 0.00e+00 a 0 HG2.8 HA.8 321 2.105 4.591 1 T 2.059e+05 0.00e+00 a 0 - HA.5 322 2.112 4.262 1 T 1.044e+06 0.00e+00 a 0 HB2.9 HA.9 323 1.906 4.386 1 T 8.078e+05 0.00e+00 a 0 HB2.2 HA.2 324 1.854 4.479 1 T 4.716e+05 0.00e+00 a 0 - - 325 1.833 4.479 1 T 5.560e+05 0.00e+00 a 0 HB3.3 HG2.3 326 1.847 4.181 1 T 3.026e+05 0.00e+00 a 0 HB3.3 HG3.3 327 1.655 4.256 1 T 3.650e+05 0.00e+00 a 0 HB3.9 HA.9 328 1.488 4.390 1 T 4.039e+05 0.00e+00 a 0 HG.4 HA.4 329 1.415 4.408 1 T 5.800e+05 0.00e+00 a 0 HB3.4 HA.4 330 1.489 3.631 1 T 1.200e+05 0.00e+00 a 0 HG.4 HB3.6 331 1.414 3.630 1 T 1.269e+05 0.00e+00 a 0 HG2.2 HB3.6 332 1.643 3.457 1 T 1.250e+05 0.00e+00 a 0 HD3.2 HD3.8 332 1.643 3.457 1 T 1.250e+05 0.00e+00 a 0 HD2.2 HD3.8 333 1.907 2.989 1 T 2.626e+05 0.00e+00 a 0 HB2.2 HB3.12 333 1.907 2.989 1 T 2.626e+05 0.00e+00 a 0 HB3.2 HB3.12 334 1.638 2.908 1 T -6.638e+05 0.00e+00 a 0 HD3.2 HE2.2 334 1.638 2.908 1 T -6.638e+05 0.00e+00 a 0 HD3.2 HE3.2 334 1.638 2.908 1 T -6.638e+05 0.00e+00 a 0 HD2.2 HE2.2 334 1.638 2.908 1 T -6.638e+05 0.00e+00 a 0 HD2.2 HE3.2 335 0.888 4.404 1 T 2.640e+05 0.00e+00 a 0 - - 336 0.865 4.404 1 T 5.376e+05 0.00e+00 a 0 - - 337 1.151 3.590 1 T 1.255e+05 0.00e+00 a 0 - - 338 2.992 1.909 1 T 2.164e+05 0.00e+00 a 0 HB3.12 HB2.2 339 2.195 2.588 1 T 2.071e+05 0.00e+00 a 0 HG2.13 HB3.7 340 2.420 2.185 1 T 7.281e+05 0.00e+00 a 0 HB2.3 HG2.13 341 2.368 2.262 1 T 6.282e+05 0.00e+00 a 0 - - 342 2.272 2.379 1 T 1.726e+06 0.00e+00 a 0 - - 343 2.188 2.424 1 T 1.392e+06 0.00e+00 a 0 HG2.13 HB2.13 344 2.101 2.388 1 T 9.908e+06 0.00e+00 a 0 HB3.8 HB2.8 345 1.982 2.429 1 T 3.149e+06 0.00e+00 a 0 HB3.13 HB2.13 346 2.000 2.185 1 T 3.357e+06 0.00e+00 a 0 HB3.13 HG2.13 347 1.837 2.411 1 T 9.196e+06 0.00e+00 a 0 HB3.3 HB2.3 348 1.762 2.386 1 T 1.888e+06 0.00e+00 a 0 HG3.8 HB2.8 349 1.918 2.379 1 T 9.287e+05 0.00e+00 a 0 HG2.8 HB2.8 350 2.072 1.773 1 T 4.443e+05 0.00e+00 a 0 HB3.8 HG3.8 351 1.654 2.104 1 T 3.749e+06 0.00e+00 a 0 HB3.9 HG2.9 351 1.654 2.104 1 T 3.749e+06 0.00e+00 a 0 HB3.9 HG3.9 352 1.310 1.914 1 T 1.641e+06 0.00e+00 a 0 HG3.2 HB3.2 353 1.399 1.895 1 T 1.539e+06 0.00e+00 a 0 HG2.2 - 354 1.425 1.640 1 T 7.159e+06 0.00e+00 a 0 HG2.2 HD3.2 354 1.425 1.640 1 T 7.159e+06 0.00e+00 a 0 HG2.2 HD2.2 355 1.336 1.626 1 T 1.119e+06 0.00e+00 a 0 HG3.2 HD3.2 355 1.336 1.626 1 T 1.119e+06 0.00e+00 a 0 HG3.2 HD2.2 356 1.123 1.244 1 T 3.116e+05 0.00e+00 a 0 - - 357 2.197 0.452 1 T 7.177e+05 0.00e+00 a 0 - - 358 2.037 0.935 1 T 1.535e+06 0.00e+00 a 0 - - 359 0.725 1.254 1 T 4.663e+06 0.00e+00 a 0 - - 360 0.660 1.260 1 T 1.500e+05 0.00e+00 a 0 - - 361 0.840 1.254 1 T 3.145e+06 0.00e+00 a 0 - - 362 0.902 1.481 1 T 1.426e+06 0.00e+00 a 0 - - 363 0.859 1.483 1 T 2.382e+06 0.00e+00 a 0 - - 364 0.829 1.403 1 T 1.428e+06 0.00e+00 a 0 - - 365 0.735 1.401 1 T 6.916e+05 0.00e+00 a 0 - - 366 0.386 0.595 1 T 2.962e+05 0.00e+00 a 0 - - 367 0.493 1.257 1 T 3.718e+05 0.00e+00 a 0 - - 368 0.521 1.406 1 T 6.563e+05 0.00e+00 a 0 - - 369 0.468 1.401 1 T 1.273e+05 0.00e+00 a 0 - - 370 0.715 0.963 1 T 3.226e+05 0.00e+00 a 0 - - 371 1.912 6.590 1 T 1.692e+05 0.00e+00 a 0 HB3.2 HD22.14 372 2.882 6.587 1 T 1.336e+05 0.00e+00 a 0 - - 373 2.844 6.586 1 T 1.070e+05 0.00e+00 a 0 - - 374 3.199 6.587 1 T 1.179e+05 0.00e+00 a 0 - - 375 3.161 6.587 1 T 1.994e+05 0.00e+00 a 0 - - 376 2.910 6.658 1 T 1.368e+05 0.00e+00 a 0 - - 377 2.991 6.587 1 T 1.114e+05 0.00e+00 a 0 - - ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 12 . . 12 ppm . . . 4.76 . . 30670 1 2 . . H 1 12 . . 12 ppm . . . 4.76 . . 30670 1 stop_ save_