data_30671 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30671 _Entry.Title ; NMR solution structure of triazole bridged plasmin 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' 30671 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. . . 30671 2 P. Harvey P. J. . . 30671 3 C. Wang C. K. . . 30671 4 T. Durek T. . . . 30671 5 D. Craik D. J. . . 30671 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30671 Triazole . 30671 'disulfide mimetic' . 30671 inhibitor . 30671 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30671 spectral_peak_list 1 30671 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 30671 '15N chemical shifts' 14 30671 '1H chemical shifts' 108 30671 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 . 30671 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U7X . 30671 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30671 _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. . . . 30671 1 2 Simon 'de Veer' S. . . . 30671 1 3 Guojie Wu G. . . . 30671 1 4 Peta Harvey P. . . . 30671 1 5 Kuok Yap K. . . . 30671 1 6 Gordon King G. J. . . 30671 1 7 Joakim Swedberg J. E. . . 30671 1 8 Conan Wang C. K. . . 30671 1 9 Ruby Law . . . . 30671 1 10 Thomas Durek T. . . . 30671 1 11 David Craik D. . . . 30671 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30671 _Assembly.ID 1 _Assembly.Name GLY-ARG-ALA-TYR-LYS-SER-LYS-PRO-PRO-ILE-ALA-PHE-PRO-ASP _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 . . . . . . 30671 1 2 entity_2 2 $entity_WMH B A no . . . . . . 30671 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 . . . . . . . . . . . . 30671 1 2 covalent single . 1 . 1 ALA 11 11 CB . 2 . 2 WMH 1 1 C1 . . . . . . . . . . . . 30671 1 3 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 14 14 C . . . . . . . . . . . . 30671 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30671 _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 ; GRAYKSKPPIAFPD ; _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 1549.791 _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 . 30671 1 2 . ARG . 30671 1 3 . ALA . 30671 1 4 . TYR . 30671 1 5 . LYS . 30671 1 6 . SER . 30671 1 7 . LYS . 30671 1 8 . PRO . 30671 1 9 . PRO . 30671 1 10 . ILE . 30671 1 11 . ALA . 30671 1 12 . PHE . 30671 1 13 . PRO . 30671 1 14 . ASP . 30671 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 30671 1 . ARG 2 2 30671 1 . ALA 3 3 30671 1 . TYR 4 4 30671 1 . LYS 5 5 30671 1 . SER 6 6 30671 1 . LYS 7 7 30671 1 . PRO 8 8 30671 1 . PRO 9 9 30671 1 . ILE 10 10 30671 1 . ALA 11 11 30671 1 . PHE 12 12 30671 1 . PRO 13 13 30671 1 . ASP 14 14 30671 1 stop_ save_ save_entity_WMH _Entity.Sf_category entity _Entity.Sf_framecode entity_WMH _Entity.Entry_ID 30671 _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 30671 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 30671 2 WMH 'Three letter code' 30671 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 30671 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 30671 _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 . . . . . . . . . . . . . 30671 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 30671 _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' . . . . . . . . . . . . . . . . 30671 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 30671 _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 30671 WMH Cn1ccnn1 SMILES 'OpenEye OEToolkits' 2.0.7 30671 WMH Cn1ccnn1 SMILES_CANONICAL CACTVS 3.385 30671 WMH Cn1ccnn1 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30671 WMH InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3 InChI InChI 1.03 30671 WMH JWAWEQBUZOGIBZ-UHFFFAOYSA-N InChIKey InChI 1.03 30671 WMH n1(nncc1)C SMILES ACDLabs 12.01 30671 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 30671 WMH 1-methyl-1H-1,2,3-triazole 'SYSTEMATIC NAME' ACDLabs 12.01 30671 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 . 30671 WMH C C C C1 . C . . N 0 . . . 1 no no . . . . -44.454 . 10.633 . -27.273 . -2.105 0.019 0.002 2 . 30671 WMH C1 C1 C1 C2 . C . . N 0 . . . 1 yes no . . . . -43.032 . 12.429 . -26.219 . 0.162 1.096 -0.001 3 . 30671 WMH C2 C2 C2 C3 . C . . N 0 . . . 1 yes no . . . . -43.310 . 13.694 . -25.836 . 1.433 0.630 0.001 4 . 30671 WMH N1 N1 N1 N2 . N . . N 0 . . . 1 yes no . . . . -44.617 . 13.946 . -26.091 . 1.347 -0.705 0.001 5 . 30671 WMH N2 N2 N2 N3 . N . . N 0 . . . 1 yes no . . . . -45.164 . 12.873 . -26.622 . 0.106 -1.043 -0.001 6 . 30671 WMH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -45.505 . 10.568 . -27.591 . -2.466 0.024 1.030 7 . 30671 WMH H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -43.798 . 10.476 . -28.142 . -2.462 0.910 -0.513 8 . 30671 WMH H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -44.251 . 9.860 . -26.517 . -2.477 -0.870 -0.510 9 . 30671 WMH H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -42.085 . 11.915 . -26.153 . -0.149 2.131 -0.002 10 . 30671 WMH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -42.608 . 14.389 . -25.399 . 2.337 1.219 0.002 11 . 30671 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 . 30671 WMH 2 . SING N N2 yes N 2 . 30671 WMH 3 . SING N C1 yes N 3 . 30671 WMH 4 . DOUB N2 N1 yes N 4 . 30671 WMH 5 . DOUB C1 C2 yes N 5 . 30671 WMH 6 . SING N1 C2 yes N 6 . 30671 WMH 7 . SING C H1 no N 7 . 30671 WMH 8 . SING C H2 no N 8 . 30671 WMH 9 . SING C H3 no N 9 . 30671 WMH 10 . SING C1 H4 no N 10 . 30671 WMH 11 . SING C2 H5 no N 11 . 30671 WMH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30671 _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 . . . 30671 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 30671 _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 30671 1 pressure 1 . Pa 30671 1 temperature 298 . K 30671 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 30671 _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 30671 2 pressure 1 . Pa 30671 2 temperature 298 . K 30671 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30671 _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' . . 30671 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30671 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30671 _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' . . 30671 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30671 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30671 _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 . . 30671 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30671 3 . 'peak picking' 30671 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 30671 _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 30671 _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 . . . 30671 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 30671 _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 . . . . . . . . . . . . . . . . 30671 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30671 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30671 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30671 1 5 '2D 1H-1H E.COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30671 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 30671 _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 . . . . . 30671 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 30671 _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' . . . 30671 1 2 '2D 1H-1H NOESY' . . . 30671 1 3 '2D 1H-15N HSQC' . . . 30671 1 4 '2D 1H-13C HSQC' . . . 30671 1 5 '2D 1H-1H E.COSY' . . . 30671 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 8.391 0.002 . . . . . . A 1 GLY H1 . 30671 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.427 0.005 . . . . . . A 1 GLY HA2 . 30671 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.735 0.008 . . . . . . A 1 GLY HA3 . 30671 1 4 . 1 . 1 1 1 GLY CA C 13 42.171 0.014 . . . . . . A 1 GLY CA . 30671 1 5 . 1 . 1 1 1 GLY N N 15 108.543 0.000 . . . . . . A 1 GLY N . 30671 1 6 . 1 . 1 2 2 ARG H H 1 7.866 0.001 . . . . . . A 2 ARG H . 30671 1 7 . 1 . 1 2 2 ARG HA H 1 4.266 0.002 . . . . . . A 2 ARG HA . 30671 1 8 . 1 . 1 2 2 ARG HB2 H 1 1.663 0.008 . . . . . . A 2 ARG HB2 . 30671 1 9 . 1 . 1 2 2 ARG HB3 H 1 1.993 0.004 . . . . . . A 2 ARG HB3 . 30671 1 10 . 1 . 1 2 2 ARG HG2 H 1 1.601 0.004 . . . . . . A 2 ARG HG2 . 30671 1 11 . 1 . 1 2 2 ARG HG3 H 1 1.597 0.007 . . . . . . A 2 ARG HG3 . 30671 1 12 . 1 . 1 2 2 ARG HD2 H 1 3.143 0.004 . . . . . . A 2 ARG HD2 . 30671 1 13 . 1 . 1 2 2 ARG HD3 H 1 3.207 0.003 . . . . . . A 2 ARG HD3 . 30671 1 14 . 1 . 1 2 2 ARG HE H 1 7.819 0.002 . . . . . . A 2 ARG HE . 30671 1 15 . 1 . 1 2 2 ARG CA C 13 54.628 0.000 . . . . . . A 2 ARG CA . 30671 1 16 . 1 . 1 2 2 ARG CB C 13 28.369 0.026 . . . . . . A 2 ARG CB . 30671 1 17 . 1 . 1 2 2 ARG CG C 13 25.038 0.000 . . . . . . A 2 ARG CG . 30671 1 18 . 1 . 1 2 2 ARG CD C 13 40.653 0.001 . . . . . . A 2 ARG CD . 30671 1 19 . 1 . 1 2 2 ARG N N 15 121.555 0.000 . . . . . . A 2 ARG N . 30671 1 20 . 1 . 1 2 2 ARG NE N 15 125.574 0.000 . . . . . . A 2 ARG NE . 30671 1 21 . 1 . 1 3 3 ALA H H 1 8.455 0.001 . . . . . . A 3 ALA H . 30671 1 22 . 1 . 1 3 3 ALA HA H 1 5.262 0.005 . . . . . . A 3 ALA HA . 30671 1 23 . 1 . 1 3 3 ALA HB1 H 1 2.284 0.008 . . . . . . A 3 ALA HB1 . 30671 1 24 . 1 . 1 3 3 ALA HB2 H 1 2.484 0.006 . . . . . . A 3 ALA HB2 . 30671 1 25 . 1 . 1 3 3 ALA HB3 H 1 2.484 0.006 . . . . . . A 3 ALA HB3 . 30671 1 26 . 1 . 1 3 3 ALA CA C 13 51.259 0.000 . . . . . . A 3 ALA CA . 30671 1 27 . 1 . 1 3 3 ALA CB C 13 36.909 0.006 . . . . . . A 3 ALA CB . 30671 1 28 . 1 . 1 3 3 ALA N N 15 122.519 0.000 . . . . . . A 3 ALA N . 30671 1 29 . 1 . 1 4 4 TYR H H 1 8.690 0.002 . . . . . . A 4 TYR H . 30671 1 30 . 1 . 1 4 4 TYR HA H 1 4.724 0.008 . . . . . . A 4 TYR HA . 30671 1 31 . 1 . 1 4 4 TYR HB2 H 1 2.749 0.002 . . . . . . A 4 TYR HB2 . 30671 1 32 . 1 . 1 4 4 TYR HB3 H 1 3.014 0.004 . . . . . . A 4 TYR HB3 . 30671 1 33 . 1 . 1 4 4 TYR HD1 H 1 7.054 0.005 . . . . . . A 4 TYR HD1 . 30671 1 34 . 1 . 1 4 4 TYR HD2 H 1 7.054 0.005 . . . . . . A 4 TYR HD2 . 30671 1 35 . 1 . 1 4 4 TYR HE1 H 1 6.756 0.005 . . . . . . A 4 TYR HE1 . 30671 1 36 . 1 . 1 4 4 TYR HE2 H 1 6.756 0.005 . . . . . . A 4 TYR HE2 . 30671 1 37 . 1 . 1 4 4 TYR CA C 13 53.392 0.000 . . . . . . A 4 TYR CA . 30671 1 38 . 1 . 1 4 4 TYR CB C 13 37.335 0.042 . . . . . . A 4 TYR CB . 30671 1 39 . 1 . 1 4 4 TYR CD1 C 13 130.168 0.000 . . . . . . A 4 TYR CD1 . 30671 1 40 . 1 . 1 4 4 TYR CE2 C 13 115.360 0.000 . . . . . . A 4 TYR CE2 . 30671 1 41 . 1 . 1 4 4 TYR N N 15 120.515 0.000 . . . . . . A 4 TYR N . 30671 1 42 . 1 . 1 5 5 LYS H H 1 8.714 0.004 . . . . . . A 5 LYS H . 30671 1 43 . 1 . 1 5 5 LYS HA H 1 4.349 0.003 . . . . . . A 5 LYS HA . 30671 1 44 . 1 . 1 5 5 LYS HB2 H 1 1.689 0.006 . . . . . . A 5 LYS HB2 . 30671 1 45 . 1 . 1 5 5 LYS HB3 H 1 1.935 0.004 . . . . . . A 5 LYS HB3 . 30671 1 46 . 1 . 1 5 5 LYS HG2 H 1 1.386 0.006 . . . . . . A 5 LYS HG2 . 30671 1 47 . 1 . 1 5 5 LYS HG3 H 1 1.490 0.006 . . . . . . A 5 LYS HG3 . 30671 1 48 . 1 . 1 5 5 LYS HD2 H 1 1.690 0.007 . . . . . . A 5 LYS HD2 . 30671 1 49 . 1 . 1 5 5 LYS HD3 H 1 1.689 0.008 . . . . . . A 5 LYS HD3 . 30671 1 50 . 1 . 1 5 5 LYS HE2 H 1 3.018 0.005 . . . . . . A 5 LYS HE2 . 30671 1 51 . 1 . 1 5 5 LYS HE3 H 1 3.020 0.003 . . . . . . A 5 LYS HE3 . 30671 1 52 . 1 . 1 5 5 LYS HZ1 H 1 7.547 0.003 . . . . . . A 5 LYS HZ1 . 30671 1 53 . 1 . 1 5 5 LYS HZ2 H 1 7.547 0.003 . . . . . . A 5 LYS HZ2 . 30671 1 54 . 1 . 1 5 5 LYS HZ3 H 1 7.547 0.003 . . . . . . A 5 LYS HZ3 . 30671 1 55 . 1 . 1 5 5 LYS CA C 13 53.336 0.000 . . . . . . A 5 LYS CA . 30671 1 56 . 1 . 1 5 5 LYS CB C 13 27.536 0.002 . . . . . . A 5 LYS CB . 30671 1 57 . 1 . 1 5 5 LYS CG C 13 22.094 0.013 . . . . . . A 5 LYS CG . 30671 1 58 . 1 . 1 5 5 LYS CD C 13 26.403 0.000 . . . . . . A 5 LYS CD . 30671 1 59 . 1 . 1 5 5 LYS CE C 13 39.530 0.000 . . . . . . A 5 LYS CE . 30671 1 60 . 1 . 1 5 5 LYS N N 15 125.766 0.000 . . . . . . A 5 LYS N . 30671 1 61 . 1 . 1 5 5 LYS NZ N 15 112.553 0.000 . . . . . . A 5 LYS NZ . 30671 1 62 . 1 . 1 6 6 SER H H 1 7.527 0.002 . . . . . . A 6 SER H . 30671 1 63 . 1 . 1 6 6 SER HA H 1 4.345 0.004 . . . . . . A 6 SER HA . 30671 1 64 . 1 . 1 6 6 SER HB2 H 1 3.687 0.003 . . . . . . A 6 SER HB2 . 30671 1 65 . 1 . 1 6 6 SER HB3 H 1 3.919 0.004 . . . . . . A 6 SER HB3 . 30671 1 66 . 1 . 1 6 6 SER CA C 13 54.564 0.000 . . . . . . A 6 SER CA . 30671 1 67 . 1 . 1 6 6 SER CB C 13 61.913 0.007 . . . . . . A 6 SER CB . 30671 1 68 . 1 . 1 6 6 SER N N 15 115.154 0.000 . . . . . . A 6 SER N . 30671 1 69 . 1 . 1 7 7 LYS H H 1 8.222 0.001 . . . . . . A 7 LYS H . 30671 1 70 . 1 . 1 7 7 LYS HA H 1 4.638 0.005 . . . . . . A 7 LYS HA . 30671 1 71 . 1 . 1 7 7 LYS HB2 H 1 1.698 0.005 . . . . . . A 7 LYS HB2 . 30671 1 72 . 1 . 1 7 7 LYS HB3 H 1 1.699 0.005 . . . . . . A 7 LYS HB3 . 30671 1 73 . 1 . 1 7 7 LYS HG2 H 1 1.236 0.010 . . . . . . A 7 LYS HG2 . 30671 1 74 . 1 . 1 7 7 LYS HG3 H 1 1.362 0.004 . . . . . . A 7 LYS HG3 . 30671 1 75 . 1 . 1 7 7 LYS HD2 H 1 1.652 0.007 . . . . . . A 7 LYS HD2 . 30671 1 76 . 1 . 1 7 7 LYS HD3 H 1 1.652 0.007 . . . . . . A 7 LYS HD3 . 30671 1 77 . 1 . 1 7 7 LYS HE2 H 1 2.950 0.007 . . . . . . A 7 LYS HE2 . 30671 1 78 . 1 . 1 7 7 LYS HE3 H 1 2.950 0.006 . . . . . . A 7 LYS HE3 . 30671 1 79 . 1 . 1 7 7 LYS HZ1 H 1 7.489 0.004 . . . . . . A 7 LYS HZ1 . 30671 1 80 . 1 . 1 7 7 LYS HZ2 H 1 7.489 0.004 . . . . . . A 7 LYS HZ2 . 30671 1 81 . 1 . 1 7 7 LYS HZ3 H 1 7.489 0.004 . . . . . . A 7 LYS HZ3 . 30671 1 82 . 1 . 1 7 7 LYS CA C 13 50.235 0.000 . . . . . . A 7 LYS CA . 30671 1 83 . 1 . 1 7 7 LYS CB C 13 30.903 0.000 . . . . . . A 7 LYS CB . 30671 1 84 . 1 . 1 7 7 LYS CG C 13 21.950 0.026 . . . . . . A 7 LYS CG . 30671 1 85 . 1 . 1 7 7 LYS CD C 13 26.589 0.000 . . . . . . A 7 LYS CD . 30671 1 86 . 1 . 1 7 7 LYS CE C 13 39.458 0.000 . . . . . . A 7 LYS CE . 30671 1 87 . 1 . 1 7 7 LYS N N 15 119.574 0.000 . . . . . . A 7 LYS N . 30671 1 88 . 1 . 1 7 7 LYS NZ N 15 112.553 0.000 . . . . . . A 7 LYS NZ . 30671 1 89 . 1 . 1 8 8 PRO HA H 1 5.105 0.004 . . . . . . A 8 PRO HA . 30671 1 90 . 1 . 1 8 8 PRO HB2 H 1 2.107 0.004 . . . . . . A 8 PRO HB2 . 30671 1 91 . 1 . 1 8 8 PRO HB3 H 1 2.409 0.006 . . . . . . A 8 PRO HB3 . 30671 1 92 . 1 . 1 8 8 PRO HG2 H 1 1.807 0.009 . . . . . . A 8 PRO HG2 . 30671 1 93 . 1 . 1 8 8 PRO HG3 H 1 1.942 0.008 . . . . . . A 8 PRO HG3 . 30671 1 94 . 1 . 1 8 8 PRO HD2 H 1 3.475 0.002 . . . . . . A 8 PRO HD2 . 30671 1 95 . 1 . 1 8 8 PRO HD3 H 1 3.586 0.004 . . . . . . A 8 PRO HD3 . 30671 1 96 . 1 . 1 8 8 PRO CA C 13 59.702 0.000 . . . . . . A 8 PRO CA . 30671 1 97 . 1 . 1 8 8 PRO CB C 13 30.332 0.001 . . . . . . A 8 PRO CB . 30671 1 98 . 1 . 1 8 8 PRO CG C 13 21.919 0.007 . . . . . . A 8 PRO CG . 30671 1 99 . 1 . 1 8 8 PRO CD C 13 47.556 0.014 . . . . . . A 8 PRO CD . 30671 1 100 . 1 . 1 9 9 PRO HA H 1 4.336 0.003 . . . . . . A 9 PRO HA . 30671 1 101 . 1 . 1 9 9 PRO HB2 H 1 1.911 0.007 . . . . . . A 9 PRO HB2 . 30671 1 102 . 1 . 1 9 9 PRO HB3 H 1 2.249 0.005 . . . . . . A 9 PRO HB3 . 30671 1 103 . 1 . 1 9 9 PRO HG2 H 1 2.124 0.008 . . . . . . A 9 PRO HG2 . 30671 1 104 . 1 . 1 9 9 PRO HG3 H 1 2.128 0.010 . . . . . . A 9 PRO HG3 . 30671 1 105 . 1 . 1 9 9 PRO HD2 H 1 3.780 0.002 . . . . . . A 9 PRO HD2 . 30671 1 106 . 1 . 1 9 9 PRO HD3 H 1 3.689 0.003 . . . . . . A 9 PRO HD3 . 30671 1 107 . 1 . 1 9 9 PRO CA C 13 60.965 0.000 . . . . . . A 9 PRO CA . 30671 1 108 . 1 . 1 9 9 PRO CB C 13 29.898 0.018 . . . . . . A 9 PRO CB . 30671 1 109 . 1 . 1 9 9 PRO CG C 13 24.926 0.000 . . . . . . A 9 PRO CG . 30671 1 110 . 1 . 1 9 9 PRO CD C 13 47.895 0.021 . . . . . . A 9 PRO CD . 30671 1 111 . 1 . 1 10 10 ILE H H 1 7.310 0.003 . . . . . . A 10 ILE H . 30671 1 112 . 1 . 1 10 10 ILE HA H 1 4.285 0.003 . . . . . . A 10 ILE HA . 30671 1 113 . 1 . 1 10 10 ILE HB H 1 1.487 0.003 . . . . . . A 10 ILE HB . 30671 1 114 . 1 . 1 10 10 ILE HG12 H 1 0.890 0.007 . . . . . . A 10 ILE HG12 . 30671 1 115 . 1 . 1 10 10 ILE HG13 H 1 1.317 0.011 . . . . . . A 10 ILE HG13 . 30671 1 116 . 1 . 1 10 10 ILE HG21 H 1 0.608 0.008 . . . . . . A 10 ILE HG21 . 30671 1 117 . 1 . 1 10 10 ILE HG22 H 1 0.608 0.008 . . . . . . A 10 ILE HG22 . 30671 1 118 . 1 . 1 10 10 ILE HG23 H 1 0.608 0.008 . . . . . . A 10 ILE HG23 . 30671 1 119 . 1 . 1 10 10 ILE HD11 H 1 0.754 0.003 . . . . . . A 10 ILE HD11 . 30671 1 120 . 1 . 1 10 10 ILE HD12 H 1 0.754 0.003 . . . . . . A 10 ILE HD12 . 30671 1 121 . 1 . 1 10 10 ILE HD13 H 1 0.754 0.003 . . . . . . A 10 ILE HD13 . 30671 1 122 . 1 . 1 10 10 ILE CA C 13 56.637 0.000 . . . . . . A 10 ILE CA . 30671 1 123 . 1 . 1 10 10 ILE CB C 13 38.709 0.000 . . . . . . A 10 ILE CB . 30671 1 124 . 1 . 1 10 10 ILE CG1 C 13 24.429 0.006 . . . . . . A 10 ILE CG1 . 30671 1 125 . 1 . 1 10 10 ILE CG2 C 13 14.684 0.000 . . . . . . A 10 ILE CG2 . 30671 1 126 . 1 . 1 10 10 ILE CD1 C 13 10.407 0.000 . . . . . . A 10 ILE CD1 . 30671 1 127 . 1 . 1 10 10 ILE N N 15 119.405 0.000 . . . . . . A 10 ILE N . 30671 1 128 . 1 . 1 11 11 ALA H H 1 8.445 0.002 . . . . . . A 11 ALA H . 30671 1 129 . 1 . 1 11 11 ALA HA H 1 5.393 0.007 . . . . . . A 11 ALA HA . 30671 1 130 . 1 . 1 11 11 ALA HB1 H 1 2.925 0.008 . . . . . . A 11 ALA HB1 . 30671 1 131 . 1 . 1 11 11 ALA HB2 H 1 3.188 0.010 . . . . . . A 11 ALA HB2 . 30671 1 132 . 1 . 1 11 11 ALA HB3 H 1 3.188 0.010 . . . . . . A 11 ALA HB3 . 30671 1 133 . 1 . 1 11 11 ALA CA C 13 50.661 0.000 . . . . . . A 11 ALA CA . 30671 1 134 . 1 . 1 11 11 ALA CB C 13 26.139 0.010 . . . . . . A 11 ALA CB . 30671 1 135 . 1 . 1 11 11 ALA N N 15 121.142 0.000 . . . . . . A 11 ALA N . 30671 1 136 . 1 . 1 12 12 PHE H H 1 8.958 0.003 . . . . . . A 12 PHE H . 30671 1 137 . 1 . 1 12 12 PHE HA H 1 4.976 0.007 . . . . . . A 12 PHE HA . 30671 1 138 . 1 . 1 12 12 PHE HB2 H 1 2.978 0.015 . . . . . . A 12 PHE HB2 . 30671 1 139 . 1 . 1 12 12 PHE HB3 H 1 3.362 0.011 . . . . . . A 12 PHE HB3 . 30671 1 140 . 1 . 1 12 12 PHE HD1 H 1 7.220 0.008 . . . . . . A 12 PHE HD1 . 30671 1 141 . 1 . 1 12 12 PHE HD2 H 1 7.220 0.008 . . . . . . A 12 PHE HD2 . 30671 1 142 . 1 . 1 12 12 PHE HE1 H 1 7.144 0.008 . . . . . . A 12 PHE HE1 . 30671 1 143 . 1 . 1 12 12 PHE HE2 H 1 7.144 0.008 . . . . . . A 12 PHE HE2 . 30671 1 144 . 1 . 1 12 12 PHE HZ H 1 7.180 0.000 . . . . . . A 12 PHE HZ . 30671 1 145 . 1 . 1 12 12 PHE CA C 13 53.779 0.000 . . . . . . A 12 PHE CA . 30671 1 146 . 1 . 1 12 12 PHE CB C 13 37.408 0.000 . . . . . . A 12 PHE CB . 30671 1 147 . 1 . 1 12 12 PHE CD1 C 13 128.659 0.000 . . . . . . A 12 PHE CD1 . 30671 1 148 . 1 . 1 12 12 PHE CE1 C 13 128.720 0.000 . . . . . . A 12 PHE CE1 . 30671 1 149 . 1 . 1 12 12 PHE CZ C 13 127.362 0.000 . . . . . . A 12 PHE CZ . 30671 1 150 . 1 . 1 12 12 PHE N N 15 121.290 0.000 . . . . . . A 12 PHE N . 30671 1 151 . 1 . 1 13 13 PRO HA H 1 4.420 0.005 . . . . . . A 13 PRO HA . 30671 1 152 . 1 . 1 13 13 PRO HB2 H 1 2.038 0.004 . . . . . . A 13 PRO HB2 . 30671 1 153 . 1 . 1 13 13 PRO HB3 H 1 2.451 0.007 . . . . . . A 13 PRO HB3 . 30671 1 154 . 1 . 1 13 13 PRO HG2 H 1 2.198 0.002 . . . . . . A 13 PRO HG2 . 30671 1 155 . 1 . 1 13 13 PRO HG3 H 1 2.101 0.003 . . . . . . A 13 PRO HG3 . 30671 1 156 . 1 . 1 13 13 PRO HD2 H 1 4.045 0.004 . . . . . . A 13 PRO HD2 . 30671 1 157 . 1 . 1 13 13 PRO HD3 H 1 4.045 0.004 . . . . . . A 13 PRO HD3 . 30671 1 158 . 1 . 1 13 13 PRO CA C 13 62.539 0.000 . . . . . . A 13 PRO CA . 30671 1 159 . 1 . 1 13 13 PRO CB C 13 29.111 0.016 . . . . . . A 13 PRO CB . 30671 1 160 . 1 . 1 13 13 PRO CG C 13 24.953 0.000 . . . . . . A 13 PRO CG . 30671 1 161 . 1 . 1 13 13 PRO CD C 13 48.567 0.000 . . . . . . A 13 PRO CD . 30671 1 162 . 1 . 1 14 14 ASP H H 1 7.770 0.001 . . . . . . A 14 ASP H . 30671 1 163 . 1 . 1 14 14 ASP HA H 1 4.524 0.002 . . . . . . A 14 ASP HA . 30671 1 164 . 1 . 1 14 14 ASP HB2 H 1 2.759 0.016 . . . . . . A 14 ASP HB2 . 30671 1 165 . 1 . 1 14 14 ASP HB3 H 1 3.137 0.017 . . . . . . A 14 ASP HB3 . 30671 1 166 . 1 . 1 14 14 ASP CA C 13 50.860 0.000 . . . . . . A 14 ASP CA . 30671 1 167 . 1 . 1 14 14 ASP CB C 13 36.330 0.000 . . . . . . A 14 ASP CB . 30671 1 168 . 1 . 1 14 14 ASP N N 15 113.894 0.000 . . . . . . A 14 ASP N . 30671 1 169 . 2 . 2 1 1 WMH C C 13 44.985 0.027 . . . . . . A 101 WMH C . 30671 1 170 . 2 . 2 1 1 WMH H2 H 1 4.434 0.004 . . . . . . A 101 WMH H2 . 30671 1 171 . 2 . 2 1 1 WMH H1 H 1 4.336 0.003 . . . . . . A 101 WMH H1 . 30671 1 172 . 2 . 2 1 1 WMH H5 H 1 7.410 0.000 . . . . . . A 101 WMH H5 . 30671 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 30671 _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 8.386 4.426 1 T 6.164e+05 0.00e+00 a 0 H.1 HA2.1 2 8.390 3.739 1 T 1.135e+06 0.00e+00 a 0 H.1 HA3.1 3 7.866 4.267 1 T 4.303e+05 0.00e+00 a 0 H.2 HA.2 4 7.866 4.429 1 T 3.937e+05 0.00e+00 a 0 H.2 HA2.1 5 7.866 1.995 1 T 1.082e+06 0.00e+00 a 0 H.2 HB2.2 6 7.866 1.608 1 T 6.345e+05 0.00e+00 a 0 H.2 HG2.2 6 7.866 1.608 1 T 6.345e+05 0.00e+00 a 0 H.2 HG3.2 7 7.866 1.652 1 T 4.825e+05 0.00e+00 a 0 H.2 HB3.2 8 7.819 1.605 1 T 3.630e+05 0.00e+00 a 0 HE.2 HG3.2 9 7.819 1.649 1 T 2.251e+05 0.00e+00 a 0 HE.2 HB3.2 10 7.817 1.998 1 T 2.738e+05 0.00e+00 a 0 HE.2 HB2.2 11 7.821 3.214 1 T 3.445e+05 0.00e+00 a 0 HE.2 HD2.2 12 7.824 3.151 1 T 2.088e+05 0.00e+00 a 0 HE.2 HD3.2 13 8.456 4.269 1 T 5.886e+06 0.00e+00 a 0 H.3 HA.2 14 8.455 5.263 1 T 5.790e+05 0.00e+00 a 0 H.3 HA.3 15 8.454 2.493 1 T 7.539e+05 0.00e+00 a 0 H.3 HB2.3 16 8.453 2.293 1 T 1.693e+05 0.00e+00 a 0 H.3 HB3.3 18 8.690 2.749 1 T 7.559e+05 0.00e+00 a 0 H.4 HB3.4 19 8.690 5.264 1 T 2.971e+06 0.00e+00 a 0 H.4 HA.3 20 8.718 4.355 1 T 6.170e+05 0.00e+00 a 0 H.5 HA.5 21 8.714 1.933 1 T 2.946e+05 0.00e+00 a 0 H.5 HB2.5 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HD2.5 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HB3.5 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HD3.5 23 7.548 1.386 1 T -2.831e+04 0.00e+00 a 0 QZ.5 HG3.5 24 7.529 4.345 1 T 2.093e+06 0.00e+00 a 0 H.6 HA.5 24 7.529 4.345 1 T 2.093e+06 0.00e+00 a 0 H.6 HA.6 25 7.529 3.687 1 T 2.780e+05 0.00e+00 a 0 H.6 HB3.6 26 8.223 4.347 1 T 1.208e+06 0.00e+00 a 0 H.7 HA.6 27 8.218 4.628 1 T 2.528e+05 0.00e+00 a 0 H.7 HA.7 28 8.222 3.922 1 T 1.545e+06 0.00e+00 a 0 H.7 HB2.6 29 8.222 3.686 1 T 3.553e+05 0.00e+00 a 0 H.7 HB3.6 31 7.491 1.650 1 T -2.340e+05 0.00e+00 a 0 QZ.7 - 32 5.107 4.643 1 T 3.379e+05 0.00e+00 a 0 HA.8 HA.7 33 3.588 1.807 1 T 6.626e+05 0.00e+00 a 0 HD2.8 HG3.8 34 3.473 1.809 1 T 6.440e+05 0.00e+00 a 0 HD3.8 HG3.8 35 3.587 1.956 1 T 7.404e+05 0.00e+00 a 0 HD2.8 HG2.8 36 3.471 1.944 1 T 1.119e+06 0.00e+00 a 0 HD3.8 HG2.8 37 2.408 5.106 1 T 7.608e+05 0.00e+00 a 0 HB2.8 HA.8 38 2.115 5.105 1 T 6.663e+05 0.00e+00 a 0 HB3.8 HA.8 39 1.930 5.098 1 T 1.958e+05 0.00e+00 a 0 HG2.8 HA.8 40 3.778 5.106 1 T 1.752e+06 0.00e+00 a 0 HD3.9 HA.8 41 3.691 5.105 1 T 1.269e+06 0.00e+00 a 0 HD2.9 HA.8 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HD2.9 HA.6 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HD2.9 HA.9 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HB3.6 HA.6 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HB3.6 HA.9 43 3.780 2.126 1 T 1.212e+06 0.00e+00 a 0 HD3.9 HG2.9 44 3.687 2.128 1 T 9.568e+05 0.00e+00 a 0 HD2.9 HG2.9 45 2.127 4.332 1 T 2.694e+05 0.00e+00 a 0 HG3.9 HA.9 45 2.127 4.332 1 T 2.694e+05 0.00e+00 a 0 HG2.9 HA.9 46 1.925 4.346 1 T 6.480e+05 0.00e+00 a 0 - - 47 2.259 4.336 1 T 9.276e+05 0.00e+00 a 0 HB2.9 HA.9 48 7.311 4.333 1 T 3.215e+06 0.00e+00 a 0 H.10 HA.9 49 7.308 1.489 1 T 4.614e+05 0.00e+00 a 0 H.10 HB.10 50 8.446 4.283 1 T 4.885e+06 0.00e+00 a 0 H.11 HA.10 51 8.445 5.388 1 T 5.723e+05 0.00e+00 a 0 H.11 HA.11 52 8.445 2.923 1 T 5.570e+05 0.00e+00 a 0 H.11 HB3.11 53 8.968 4.979 1 T 2.854e+05 0.00e+00 a 0 H.12 HA.12 54 8.957 2.978 1 T 1.312e+06 0.00e+00 a 0 H.12 HB3.12 55 8.957 5.393 1 T 2.830e+06 0.00e+00 a 0 H.12 HA.11 56 4.047 4.973 1 T 2.189e+06 0.00e+00 a 0 HD3.13 HA.12 56 4.047 4.973 1 T 2.189e+06 0.00e+00 a 0 HD2.13 HA.12 57 4.044 2.200 1 T 8.917e+05 0.00e+00 a 0 HD3.13 HG3.13 57 4.044 2.200 1 T 8.917e+05 0.00e+00 a 0 HD2.13 HG3.13 58 4.056 2.105 1 T 4.712e+05 0.00e+00 a 0 HD3.13 HG2.13 58 4.056 2.105 1 T 4.712e+05 0.00e+00 a 0 HD2.13 HG2.13 59 4.043 2.044 1 T 2.754e+05 0.00e+00 a 0 HD2.13 HB3.13 59 4.043 2.044 1 T 2.754e+05 0.00e+00 a 0 HD3.13 HB3.13 60 2.103 4.048 1 T 7.680e+05 0.00e+00 a 0 HG2.13 HD2.13 60 2.103 4.048 1 T 7.680e+05 0.00e+00 a 0 HG2.13 HD3.13 61 2.195 4.045 1 T 1.251e+06 0.00e+00 a 0 HG3.13 HD3.13 61 2.195 4.045 1 T 1.251e+06 0.00e+00 a 0 HG3.13 HD2.13 62 2.035 4.042 1 T 5.480e+05 0.00e+00 a 0 HB3.13 HD2.13 62 2.035 4.042 1 T 5.480e+05 0.00e+00 a 0 HB3.13 HD3.13 63 7.767 4.423 1 T 2.118e+05 0.00e+00 a 0 H.14 HA.13 64 7.769 4.528 1 T 5.205e+05 0.00e+00 a 0 H.14 HA.14 65 7.771 4.039 1 T 3.025e+05 0.00e+00 a 0 H.14 HD2.13 65 7.771 4.039 1 T 3.025e+05 0.00e+00 a 0 H.14 HD3.13 66 7.772 3.137 1 T 1.672e+05 0.00e+00 a 0 H.14 HB2.14 67 7.770 2.762 1 T 7.134e+05 0.00e+00 a 0 H.14 HB3.14 68 8.392 4.526 1 T 3.465e+05 0.00e+00 a 0 H.1 HA.14 69 8.455 4.336 1 T 8.313e+05 0.00e+00 a 0 H.3 HG3.3 70 8.689 5.394 1 T 2.640e+05 0.00e+00 a 0 H.4 HA.11 71 8.957 5.261 1 T 2.085e+05 0.00e+00 a 0 H.12 HA.3 72 8.957 3.190 1 T 6.494e+05 0.00e+00 a 0 H.12 HB2.11 73 8.716 4.726 1 T 1.072e+06 0.00e+00 a 0 H.5 HA.4 74 8.690 3.012 1 T 3.707e+05 0.00e+00 a 0 H.4 HB2.4 75 8.713 3.017 1 T 3.846e+05 0.00e+00 a 0 H.5 HB2.4 76 8.691 2.276 1 T 4.303e+05 0.00e+00 a 0 H.4 HB3.3 77 8.694 2.479 1 T 1.063e+05 0.00e+00 a 0 H.4 HB2.3 78 8.955 3.359 1 T 2.753e+05 0.00e+00 a 0 H.12 HB2.12 79 2.952 4.634 1 T 1.868e+05 0.00e+00 a 0 - - 80 7.222 3.371 1 T 3.128e+05 0.00e+00 a 0 QD.12 HB2.12 81 7.218 2.979 1 T 5.706e+05 0.00e+00 a 0 QD.12 HB3.12 82 7.216 4.966 1 T 1.883e+05 0.00e+00 a 0 QD.12 HA.12 84 7.052 3.015 1 T 6.258e+05 0.00e+00 a 0 QD.4 HB2.4 85 7.054 2.750 1 T 5.324e+05 0.00e+00 a 0 QD.4 HB3.4 87 7.046 6.756 1 T 6.573e+06 0.00e+00 a 0 QD.4 QE.4 88 7.404 3.189 1 T 2.792e+05 0.00e+00 a 0 HZ2.3 HB2.11 89 7.404 2.920 1 T 1.082e+06 0.00e+00 a 0 HZ2.3 HB3.11 90 7.401 1.903 1 T 2.646e+05 0.00e+00 a 0 HZ2.3 HB3.9 91 7.404 4.291 1 T 1.860e+05 0.00e+00 a 0 HZ2.3 HA.10 93 7.218 4.038 1 T 2.851e+05 0.00e+00 a 0 QD.12 HD3.13 93 7.218 4.038 1 T 2.851e+05 0.00e+00 a 0 QD.12 HD2.13 94 7.217 1.989 1 T 2.538e+05 0.00e+00 a 0 QD.12 HB2.2 95 7.152 0.605 1 T 3.404e+05 0.00e+00 a 0 QE.12 QG2.10 96 7.772 3.366 1 T 4.703e+05 0.00e+00 a 0 H.14 HB2.12 97 7.770 2.985 1 T 3.267e+05 0.00e+00 a 0 H.14 HB3.12 98 7.865 2.978 1 T 3.460e+05 0.00e+00 a 0 H.2 HB3.12 99 7.865 3.729 1 T 2.048e+05 0.00e+00 a 0 H.2 HA3.1 100 8.457 1.674 1 T 2.369e+05 0.00e+00 a 0 H.3 - 101 7.770 2.035 1 T 2.261e+05 0.00e+00 a 0 H.14 HB3.13 102 7.307 2.747 1 T 2.134e+05 0.00e+00 a 0 H.10 HB3.4 103 7.307 1.903 1 T 2.064e+05 0.00e+00 a 0 H.10 HB3.9 104 7.313 2.244 1 T 2.007e+05 0.00e+00 a 0 H.10 HB2.9 105 8.689 7.311 1 T 4.242e+05 0.00e+00 a 0 H.4 H.10 106 8.392 7.866 1 T 6.421e+05 0.00e+00 a 0 H.1 H.2 107 8.391 7.772 1 T 6.048e+05 0.00e+00 a 0 H.1 H.14 108 7.866 8.392 1 T 9.931e+05 0.00e+00 a 0 H.2 H.1 109 7.771 8.393 1 T 8.607e+05 0.00e+00 a 0 H.14 H.1 110 7.865 8.952 1 T 2.519e+05 0.00e+00 a 0 H.2 H.12 111 7.309 8.693 1 T 5.071e+05 0.00e+00 a 0 H.10 H.4 112 7.404 8.447 1 T 4.816e+05 0.00e+00 a 0 HZ2.3 H.11 114 7.528 8.714 1 T 3.610e+05 0.00e+00 a 0 H.6 H.5 115 7.053 8.692 1 T 3.328e+05 0.00e+00 a 0 QD.4 H.4 116 7.217 8.961 1 T 3.252e+05 0.00e+00 a 0 QD.12 H.12 117 8.956 7.220 1 T 1.973e+05 0.00e+00 a 0 H.12 QD.12 118 8.718 7.527 1 T 1.656e+05 0.00e+00 a 0 H.5 H.6 119 8.688 7.057 1 T 1.974e+05 0.00e+00 a 0 H.4 QD.4 120 6.761 7.054 1 T 7.816e+06 0.00e+00 a 0 QE.4 QD.4 121 7.218 7.135 1 T 7.448e+06 0.00e+00 a 0 QD.12 QE.12 122 8.957 4.342 1 T 1.438e+05 0.00e+00 a 0 H.12 - 123 8.442 3.206 1 T 1.126e+05 0.00e+00 a 0 H.11 HB2.11 124 8.444 3.348 1 T 1.093e+05 0.00e+00 a 0 H.11 HB2.12 125 8.394 2.976 1 T 1.251e+05 0.00e+00 a 0 H.1 HB3.12 126 7.525 2.760 1 T 1.264e+05 0.00e+00 a 0 H.6 HB3.14 127 7.523 3.919 1 T 1.233e+05 0.00e+00 a 0 H.6 HB2.6 128 8.441 1.496 1 T 1.464e+05 0.00e+00 a 0 H.11 HG2.5 129 8.447 0.612 1 T 1.947e+05 0.00e+00 a 0 H.11 QG2.10 130 7.049 0.614 1 T 1.548e+05 0.00e+00 a 0 - - 131 6.767 2.759 1 T 9.907e+04 0.00e+00 a 0 QE.4 HB3.4 132 6.753 1.667 1 T 1.829e+05 0.00e+00 a 0 QE.4 HB3.2 133 7.172 0.767 1 T 1.695e+05 0.00e+00 a 0 - - 134 7.212 1.665 1 T 1.423e+05 0.00e+00 a 0 QD.12 HB3.2 135 5.396 5.260 1 T 5.310e+05 0.00e+00 a 0 HA.11 HA.3 136 5.261 5.396 1 T 5.211e+05 0.00e+00 a 0 HA.3 HA.11 137 5.264 4.335 1 T 2.109e+05 0.00e+00 a 0 HA.3 HG3.3 138 5.393 4.333 1 T 1.918e+05 0.00e+00 a 0 HA.11 - 139 5.390 3.190 1 T 6.574e+05 0.00e+00 a 0 HA.11 HB2.11 140 5.369 2.921 1 T 2.807e+05 0.00e+00 a 0 HA.11 HB3.11 141 5.107 3.781 1 T 2.880e+05 0.00e+00 a 0 HA.8 HD3.9 142 5.106 3.690 1 T 1.306e+05 0.00e+00 a 0 HA.8 HD2.9 143 5.095 2.408 1 T 2.363e+05 0.00e+00 a 0 HA.8 HB2.8 144 5.102 2.107 1 T 1.051e+05 0.00e+00 a 0 HA.8 HB3.8 145 5.261 2.276 1 T 2.390e+05 0.00e+00 a 0 HA.3 HB3.3 146 5.247 2.486 1 T 2.110e+05 0.00e+00 a 0 HA.3 HB2.3 147 4.993 2.976 1 T 1.550e+05 0.00e+00 a 0 HA.12 HB3.12 148 4.441 3.739 1 T 2.425e+06 0.00e+00 a 0 HA2.1 HA3.1 149 4.355 3.685 1 T 4.191e+05 0.00e+00 a 0 HA.6 HB3.6 150 4.348 3.922 1 T 1.909e+05 0.00e+00 a 0 HA.6 HB2.6 151 4.435 4.333 1 T 1.442e+06 0.00e+00 a 0 HG2.3 HG3.3 152 4.342 3.190 1 T 1.991e+05 0.00e+00 a 0 HA.6 HB2.11 153 4.426 2.476 1 T 1.798e+05 0.00e+00 a 0 HA2.1 HB2.3 157 4.348 1.933 1 T 1.348e+05 0.00e+00 a 0 HA.5 HB2.5 158 3.002 1.694 1 T 6.534e+05 0.00e+00 a 0 HE3.5 HD3.5 158 3.002 1.694 1 T 6.534e+05 0.00e+00 a 0 HE3.5 HB3.5 159 1.931 1.390 1 T -6.178e+05 0.00e+00 a 0 - - 160 4.283 0.609 1 T 1.108e+05 0.00e+00 a 0 HA.10 QG2.10 162 1.496 0.896 1 T 9.286e+05 0.00e+00 a 0 HB.10 HG13.10 163 1.490 0.758 1 T 1.213e+05 0.00e+00 a 0 HB.10 QD1.10 164 1.489 0.611 1 T -7.452e+05 0.00e+00 a 0 HB.10 QG2.10 166 1.316 0.611 1 T 5.435e+04 0.00e+00 a 0 - QG2.10 167 1.328 0.754 1 T 2.546e+06 0.00e+00 a 0 HG12.10 QD1.10 168 1.327 0.896 1 T 1.788e+06 0.00e+00 a 0 HG12.10 HG13.10 169 0.883 0.754 1 T 8.971e+06 0.00e+00 a 0 HG13.10 QD1.10 170 2.035 0.940 1 T 1.219e+06 0.00e+00 a 0 - - 172 2.054 0.883 1 T 6.901e+05 0.00e+00 a 0 - - 174 7.303 1.326 1 T 8.014e+04 0.00e+00 a 0 H.10 HG12.10 175 4.288 0.892 1 T 7.789e+04 0.00e+00 a 0 HA.10 HG13.10 176 4.288 1.306 1 T 8.565e+04 0.00e+00 a 0 HA.10 HG12.10 177 3.140 1.593 1 T 7.881e+05 0.00e+00 a 0 HD3.2 HG2.2 178 3.210 1.663 1 T 2.377e+05 0.00e+00 a 0 HD2.2 HB3.2 180 3.207 1.581 1 T 6.489e+05 0.00e+00 a 0 HD2.2 HG2.2 181 3.776 2.404 1 T 1.162e+05 0.00e+00 a 0 HD3.9 HB2.8 182 3.683 2.410 1 T 1.334e+05 0.00e+00 a 0 HD2.9 HB2.8 183 4.347 2.264 1 T 3.165e+05 0.00e+00 a 0 - - 184 4.041 2.984 1 T 1.456e+05 0.00e+00 a 0 HD3.13 HB3.12 184 4.041 2.984 1 T 1.456e+05 0.00e+00 a 0 HD2.13 HB3.12 185 4.044 3.365 1 T 9.762e+05 0.00e+00 a 0 HD3.13 HB2.12 185 4.044 3.365 1 T 9.762e+05 0.00e+00 a 0 HD2.13 HB2.12 186 3.911 3.687 1 T 8.880e+06 0.00e+00 a 0 HB2.6 HB3.6 189 3.368 2.981 1 T 1.785e+06 0.00e+00 a 0 HB2.12 HB3.12 190 3.176 2.923 1 T 1.022e+07 0.00e+00 a 0 HB2.11 HB3.11 191 3.005 2.746 1 T 9.769e+06 0.00e+00 a 0 HB2.4 HB3.4 192 2.929 3.187 1 T 9.185e+06 0.00e+00 a 0 HB3.11 HB2.11 193 2.754 3.015 1 T 9.188e+06 0.00e+00 a 0 HB3.4 HB2.4 194 2.479 2.278 1 T 1.212e+07 0.00e+00 a 0 HB2.3 HB3.3 195 2.397 2.109 1 T 4.740e+06 0.00e+00 a 0 HB2.8 HB3.8 196 3.582 3.476 1 T 1.258e+07 0.00e+00 a 0 - - 197 1.936 1.806 1 T 8.457e+06 0.00e+00 a 0 HG2.8 HG3.8 198 1.925 1.694 1 T 4.953e+06 0.00e+00 a 0 - - 199 1.677 1.494 1 T 4.349e+06 0.00e+00 a 0 - - 200 8.439 7.398 1 T 1.308e+05 0.00e+00 a 0 - - 201 7.313 4.281 1 T 1.140e+06 0.00e+00 a 0 H.10 HA.10 202 8.702 1.479 1 T 1.321e+05 0.00e+00 a 0 H.5 HG2.5 203 8.223 1.688 1 T 8.684e+05 0.00e+00 a 0 H.7 HB2.7 203 8.223 1.688 1 T 8.684e+05 0.00e+00 a 0 H.7 HB3.7 204 7.308 0.892 1 T 1.581e+05 0.00e+00 a 0 H.10 HG13.10 205 7.315 0.616 1 T 2.156e+05 0.00e+00 a 0 H.10 QG2.10 206 4.277 2.002 1 T 1.922e+05 0.00e+00 a 0 - - 207 4.257 1.672 1 T 1.717e+05 0.00e+00 a 0 - - 208 4.265 1.596 1 T 2.674e+05 0.00e+00 a 0 - - 209 4.274 1.490 1 T 1.986e+05 0.00e+00 a 0 - - 210 4.040 2.449 1 T 1.151e+05 0.00e+00 a 0 HD2.13 HB2.13 210 4.040 2.449 1 T 1.151e+05 0.00e+00 a 0 HD3.13 HB2.13 211 3.785 2.252 1 T 2.191e+05 0.00e+00 a 0 HD3.9 HB2.9 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE3.7 HD2.7 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE3.7 HD3.7 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE2.7 HD2.7 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE2.7 HD3.7 213 2.420 1.808 1 T 9.362e+05 0.00e+00 a 0 HB2.8 HG3.8 214 2.423 1.946 1 T 3.360e+05 0.00e+00 a 0 HB2.8 HG2.8 215 2.457 2.037 1 T 2.024e+06 0.00e+00 a 0 HB2.13 HB3.13 216 2.238 1.910 1 T 1.772e+06 0.00e+00 a 0 HB2.9 HB3.9 217 1.992 1.664 1 T 1.894e+06 0.00e+00 a 0 HB2.2 HB3.2 218 2.105 1.912 1 T 1.102e+06 0.00e+00 a 0 - - 219 2.151 1.906 1 T 3.347e+05 0.00e+00 a 0 - - 220 1.732 1.236 1 T 2.989e+05 0.00e+00 a 0 - - 221 3.914 4.346 1 T 1.054e+06 0.00e+00 a 0 HB2.6 HA.6 222 3.748 4.425 1 T 4.749e+06 0.00e+00 a 0 HA3.1 HA2.1 223 3.720 4.425 1 T 4.814e+06 0.00e+00 a 0 HA3.1 HA2.1 224 3.379 4.043 1 T 8.854e+05 0.00e+00 a 0 HB2.12 HD2.13 224 3.379 4.043 1 T 8.854e+05 0.00e+00 a 0 HB2.12 HD3.13 225 3.349 4.043 1 T 1.024e+06 0.00e+00 a 0 HB2.12 HD3.13 225 3.349 4.043 1 T 1.024e+06 0.00e+00 a 0 HB2.12 HD2.13 226 3.204 4.337 1 T 7.409e+05 0.00e+00 a 0 HB2.11 - 227 3.172 4.338 1 T 9.593e+05 0.00e+00 a 0 HB2.11 - 228 3.160 4.525 1 T 4.700e+05 0.00e+00 a 0 HB2.14 HA.14 229 3.117 4.525 1 T 5.787e+05 0.00e+00 a 0 HB2.14 HA.14 230 2.778 4.526 1 T 4.598e+05 0.00e+00 a 0 HB3.14 HA.14 231 2.737 4.526 1 T 3.867e+05 0.00e+00 a 0 HB3.14 HA.14 232 2.289 5.263 1 T 4.713e+05 0.00e+00 a 0 HB3.3 HA.3 233 3.380 4.973 1 T 4.684e+05 0.00e+00 a 0 HB2.12 HA.12 234 3.348 4.972 1 T 5.419e+05 0.00e+00 a 0 HB2.12 HA.12 235 3.177 5.393 1 T 7.590e+05 0.00e+00 a 0 HB2.11 HA.11 236 1.705 4.642 1 T 7.467e+05 0.00e+00 a 0 HB2.7 HA.7 237 2.465 4.428 1 T 1.196e+06 0.00e+00 a 0 HB2.13 HA.13 238 2.288 4.435 1 T 7.043e+05 0.00e+00 a 0 - - 239 2.116 3.782 1 T 1.124e+06 0.00e+00 a 0 HG2.9 HD3.9 240 1.935 3.476 1 T 1.241e+06 0.00e+00 a 0 HG2.8 HD3.8 241 1.807 3.475 1 T 7.628e+05 0.00e+00 a 0 HG3.8 HD3.8 242 1.598 4.268 1 T 6.288e+05 0.00e+00 a 0 HG3.2 HA.2 242 1.598 4.268 1 T 6.288e+05 0.00e+00 a 0 HG2.2 HA.2 243 1.792 2.406 1 T 1.192e+06 0.00e+00 a 0 HG3.8 HB2.8 244 2.023 2.448 1 T 2.041e+06 0.00e+00 a 0 - - 245 4.334 7.529 1 T 6.506e+05 0.00e+00 a 0 - - 246 4.335 7.313 1 T 6.929e+05 0.00e+00 a 0 - - 247 4.281 7.312 1 T 6.382e+05 0.00e+00 a 0 - - 248 4.273 8.451 1 T 1.914e+06 0.00e+00 a 0 - - 249 3.746 8.392 1 T 8.500e+05 0.00e+00 a 0 - - 250 3.724 8.389 1 T 8.235e+05 0.00e+00 a 0 - - 251 3.914 8.224 1 T 1.021e+06 0.00e+00 a 0 - - 252 3.689 8.220 1 T 5.524e+05 0.00e+00 a 0 - - 253 2.750 8.697 1 T 4.643e+05 0.00e+00 a 0 - - 254 2.478 8.457 1 T 4.574e+05 0.00e+00 a 0 - - 255 1.692 8.718 1 T 6.114e+05 0.00e+00 a 0 - - 256 1.692 8.223 1 T 6.455e+05 0.00e+00 a 0 - - 257 1.993 7.864 1 T 5.170e+05 0.00e+00 a 0 - - 258 1.670 7.867 1 T 3.524e+05 0.00e+00 a 0 - - 259 1.597 7.861 1 T 4.426e+05 0.00e+00 a 0 - - 260 2.923 8.446 1 T 4.796e+05 0.00e+00 a 0 - - 261 3.202 8.958 1 T 2.946e+05 0.00e+00 a 0 - - 262 3.172 8.959 1 T 4.139e+05 0.00e+00 a 0 - - 263 2.974 8.959 1 T 8.239e+05 0.00e+00 a 0 - - 264 3.028 8.720 1 T 2.092e+05 0.00e+00 a 0 - - 265 3.001 8.694 1 T 4.282e+05 0.00e+00 a 0 - - 266 5.392 8.959 1 T 1.211e+06 0.00e+00 a 0 - - 267 5.264 8.690 1 T 8.679e+05 0.00e+00 a 0 - - 268 5.260 8.455 1 T 4.467e+05 0.00e+00 a 0 - - 269 5.392 8.445 1 T 3.850e+05 0.00e+00 a 0 - - 270 1.483 7.314 1 T 3.958e+05 0.00e+00 a 0 - - 271 1.599 3.213 1 T 7.720e+05 0.00e+00 a 0 - - 272 1.595 3.138 1 T 7.184e+05 0.00e+00 a 0 - - 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD3.7 HE2.7 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD3.7 HE3.7 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD2.7 HE2.7 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD2.7 HE3.7 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD2.5 HE2.5 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD2.5 HE3.5 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD3.5 HE2.5 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD3.5 HE3.5 275 2.285 2.490 1 T 1.326e+07 0.00e+00 a 0 HB3.3 HB2.3 276 2.117 2.409 1 T 6.980e+06 0.00e+00 a 0 HB3.8 HB2.8 277 3.982 3.869 1 T 3.619e+05 0.00e+00 a 0 - - 278 3.996 3.822 1 T 2.925e+05 0.00e+00 a 0 - - 279 8.957 7.867 1 T 1.537e+05 0.00e+00 a 0 H.12 H.2 280 8.959 8.388 1 T 1.225e+05 0.00e+00 a 0 H.12 H.1 281 8.458 7.200 1 T 1.308e+05 0.00e+00 a 0 H.3 - 282 8.224 7.525 1 T 1.698e+05 0.00e+00 a 0 H.7 H.6 283 7.404 8.876 1 T 2.682e+05 0.00e+00 a 0 - - 284 7.530 1.936 1 T 1.591e+05 0.00e+00 a 0 H.6 HB2.5 285 6.748 0.864 1 T 1.463e+05 0.00e+00 a 0 QE.4 - 286 6.754 1.199 1 T 1.415e+05 0.00e+00 a 0 QE.4 - 287 6.748 1.986 1 T 1.353e+05 0.00e+00 a 0 QE.4 HB2.2 288 6.761 3.681 1 T 1.923e+05 0.00e+00 a 0 QE.4 HB3.6 289 3.692 3.919 1 T 8.476e+06 0.00e+00 a 0 HB3.6 HB2.6 290 2.948 5.401 1 T 3.724e+05 0.00e+00 a 0 HB3.11 HA.11 291 2.927 5.359 1 T 2.021e+05 0.00e+00 a 0 - - 292 3.197 5.395 1 T 7.474e+05 0.00e+00 a 0 - - 293 2.757 3.199 1 T 5.574e+05 0.00e+00 a 0 HB3.14 - 294 2.785 3.136 1 T 3.221e+06 0.00e+00 a 0 HB3.14 HB2.14 295 2.728 3.133 1 T 1.666e+06 0.00e+00 a 0 HB3.14 HB2.14 296 2.735 3.116 1 T 1.262e+06 0.00e+00 a 0 HB3.14 HB2.14 297 3.148 2.804 1 T 1.230e+06 0.00e+00 a 0 - - 298 3.162 2.780 1 T 1.176e+06 0.00e+00 a 0 HB2.14 HB3.14 299 3.112 2.762 1 T 2.949e+06 0.00e+00 a 0 HB2.14 HB3.14 300 3.145 2.700 1 T 6.394e+05 0.00e+00 a 0 HB2.14 - 301 2.973 4.975 1 T 3.072e+05 0.00e+00 a 0 HB3.12 HA.12 302 3.001 3.361 1 T 2.736e+06 0.00e+00 a 0 HB3.12 HB2.12 303 2.950 3.358 1 T 2.000e+06 0.00e+00 a 0 HB3.12 HB2.12 304 2.975 3.341 1 T 2.209e+06 0.00e+00 a 0 HB3.12 HB2.12 305 2.485 5.258 1 T 2.098e+05 0.00e+00 a 0 - - 306 3.015 4.720 1 T 2.152e+05 0.00e+00 a 0 - - 307 2.750 4.733 1 T 1.891e+05 0.00e+00 a 0 - - 308 2.757 7.056 1 T 2.572e+05 0.00e+00 a 0 - - 309 3.000 7.055 1 T 3.507e+05 0.00e+00 a 0 - - 310 1.492 4.347 1 T 1.238e+05 0.00e+00 a 0 - - 311 1.693 4.352 1 T 2.380e+05 0.00e+00 a 0 - - 312 1.369 1.928 1 T 3.256e+05 0.00e+00 a 0 HG3.5 HB2.5 313 1.475 1.933 1 T 5.263e+05 0.00e+00 a 0 HG2.5 HB2.5 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HD2.5 HB2.5 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HD3.5 HB2.5 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HB3.5 HB2.5 315 1.813 1.940 1 T 8.705e+06 0.00e+00 a 0 HG3.8 HG2.8 316 1.392 1.489 1 T 8.064e+06 0.00e+00 a 0 HG3.5 HG2.5 317 1.484 1.384 1 T 8.352e+06 0.00e+00 a 0 HG2.5 HG3.5 318 1.501 1.684 1 T 7.328e+06 0.00e+00 a 0 - - 319 1.391 1.662 1 T 3.691e+06 0.00e+00 a 0 - - 320 1.690 1.239 1 T 4.818e+05 0.00e+00 a 0 - - 321 1.984 4.264 1 T 3.219e+05 0.00e+00 a 0 - - 322 1.657 4.272 1 T 3.721e+05 0.00e+00 a 0 - - 323 1.673 3.202 1 T 1.815e+05 0.00e+00 a 0 HB3.2 HD2.2 324 3.479 3.587 1 T 1.259e+07 0.00e+00 a 0 HD3.8 HD2.8 325 3.472 2.408 1 T 1.438e+05 0.00e+00 a 0 HD3.8 HB2.8 326 1.833 3.588 1 T 3.508e+05 0.00e+00 a 0 HG3.8 HD2.8 327 1.788 3.588 1 T 5.167e+05 0.00e+00 a 0 HG3.8 HD2.8 328 1.976 3.589 1 T 4.457e+05 0.00e+00 a 0 - - 329 1.944 3.572 1 T 4.635e+05 0.00e+00 a 0 HG2.8 HD2.8 330 1.930 2.403 1 T 7.167e+05 0.00e+00 a 0 HG2.8 HB2.8 331 2.099 1.808 1 T 5.127e+05 0.00e+00 a 0 HB3.8 HG3.8 332 1.811 2.102 1 T 6.927e+05 0.00e+00 a 0 HG3.8 HB3.8 333 1.954 2.104 1 T 5.389e+05 0.00e+00 a 0 HG2.8 HB3.8 334 2.031 4.413 1 T 2.902e+05 0.00e+00 a 0 HB3.13 HA.13 335 2.097 4.425 1 T 2.370e+05 0.00e+00 a 0 HG2.13 HA.13 336 2.196 4.413 1 T 1.914e+05 0.00e+00 a 0 HG3.13 HA.13 337 2.450 4.052 1 T 1.755e+05 0.00e+00 a 0 HB2.13 HD2.13 337 2.450 4.052 1 T 1.755e+05 0.00e+00 a 0 HB2.13 HD3.13 338 2.040 2.449 1 T 8.403e+05 0.00e+00 a 0 HB3.13 HB2.13 339 2.201 2.436 1 T 8.570e+05 0.00e+00 a 0 HG3.13 HB2.13 340 2.438 2.197 1 T 5.303e+05 0.00e+00 a 0 - - 341 2.199 2.043 1 T 3.683e+06 0.00e+00 a 0 HG3.13 HB3.13 342 2.215 1.976 1 T 7.279e+05 0.00e+00 a 0 - - 343 2.035 2.198 1 T 1.556e+06 0.00e+00 a 0 HB3.13 HG3.13 344 2.247 3.777 1 T 2.275e+05 0.00e+00 a 0 HB2.9 HD3.9 345 2.151 3.690 1 T 8.621e+05 0.00e+00 a 0 HG2.9 HD2.9 346 2.115 3.679 1 T 8.331e+05 0.00e+00 a 0 HG3.9 HD2.9 347 1.925 3.689 1 T 2.854e+05 0.00e+00 a 0 HB3.9 HD2.9 348 2.249 2.125 1 T 3.134e+06 0.00e+00 a 0 HB2.9 HG2.9 348 2.249 2.125 1 T 3.134e+06 0.00e+00 a 0 HB2.9 HG3.9 349 1.914 2.248 1 T 2.175e+06 0.00e+00 a 0 HB3.9 HB2.9 350 2.477 4.343 1 T 3.915e+05 0.00e+00 a 0 HB2.3 HG3.3 351 2.296 4.337 1 T 5.725e+05 0.00e+00 a 0 HB3.3 HG3.3 352 1.489 4.284 1 T 3.536e+05 0.00e+00 a 0 HB.10 HA.10 353 1.326 4.282 1 T 1.595e+05 0.00e+00 a 0 HG12.10 HA.10 354 0.606 4.293 1 T 4.548e+05 0.00e+00 a 0 QG2.10 HA.10 355 0.762 4.288 1 T 3.110e+05 0.00e+00 a 0 QD1.10 HA.10 356 0.757 0.892 1 T 1.369e+07 0.00e+00 a 0 QD1.10 HG13.10 357 0.877 1.312 1 T 1.738e+06 0.00e+00 a 0 HG13.10 HG12.10 358 0.876 1.486 1 T 8.531e+05 0.00e+00 a 0 HG13.10 HB.10 359 0.751 1.483 1 T 4.301e+05 0.00e+00 a 0 QD1.10 HB.10 360 0.745 1.314 1 T 4.061e+06 0.00e+00 a 0 QD1.10 HG12.10 361 0.601 1.332 1 T 3.245e+05 0.00e+00 a 0 QG2.10 HG12.10 362 0.631 1.479 1 T 5.532e+04 0.00e+00 a 0 QG2.10 HB.10 363 0.579 1.485 1 T 5.082e+05 0.00e+00 a 0 QG2.10 HB.10 364 0.607 2.761 1 T 3.106e+05 0.00e+00 a 0 QG2.10 HB3.14 365 0.604 7.147 1 T 3.365e+05 0.00e+00 a 0 QG2.10 QE.12 366 1.484 2.756 1 T 2.160e+05 0.00e+00 a 0 HB.10 HB3.14 368 1.212 1.703 1 T 3.611e+05 0.00e+00 a 0 HG3.7 HB3.7 368 1.212 1.703 1 T 3.611e+05 0.00e+00 a 0 HG3.7 HB2.7 369 1.232 1.598 1 T 9.709e+04 0.00e+00 a 0 - - 370 1.616 1.995 1 T 6.784e+05 0.00e+00 a 0 - - 371 1.580 1.992 1 T 3.506e+05 0.00e+00 a 0 - - 372 1.987 2.246 1 T 5.913e+05 0.00e+00 a 0 - - 373 2.912 2.791 1 T 6.468e+05 0.00e+00 a 0 - - 374 2.882 3.018 1 T 1.350e+06 0.00e+00 a 0 - - 375 1.919 2.135 1 T 2.097e+06 0.00e+00 a 0 HB3.9 HG2.9 376 3.778 4.642 1 T 3.735e+05 0.00e+00 a 0 HD3.9 HA.7 377 3.692 4.647 1 T 2.220e+05 0.00e+00 a 0 HD2.9 HA.7 378 3.590 4.641 1 T 1.859e+05 0.00e+00 a 0 HD2.8 HA.7 379 3.792 4.575 1 T 2.149e+05 0.00e+00 a 0 - - 380 7.057 4.732 1 T 2.028e+05 0.00e+00 a 0 QD.4 HA.4 382 7.056 0.900 1 T 1.842e+05 0.00e+00 a 0 QD.4 HG13.10 383 7.214 5.269 1 T 1.719e+05 0.00e+00 a 0 QD.12 HA.3 384 7.216 5.393 1 T 1.896e+05 0.00e+00 a 0 QD.12 HA.11 385 7.210 5.595 1 T 2.018e+05 0.00e+00 a 0 - - 386 7.406 5.394 1 T 1.262e+05 0.00e+00 a 0 HZ2.3 HA.11 388 7.045 1.685 1 T 1.106e+05 0.00e+00 a 0 QD.4 HD2.5 388 7.045 1.685 1 T 1.106e+05 0.00e+00 a 0 QD.4 HB3.5 389 7.048 1.814 1 T 1.080e+05 0.00e+00 a 0 QD.4 HG3.8 390 7.229 1.132 1 T 1.495e+05 0.00e+00 a 0 - - 391 7.232 1.347 1 T 1.342e+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 H . . 12 ppm . . . 4.76 . . 30671 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30671 1 stop_ save_