data_30654 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30654 _Entry.Title ; NMR solution structure of triazole bridged SFTI-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-19 _Entry.Accession_date 2019-08-19 _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' 30654 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. . . 30654 2 P. Harvey P. J. . . 30654 3 T. Durek T. . . . 30654 4 D. Craik D. J. . . 30654 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30654 'Disulfide mimetic' . 30654 Inhibitor . 30654 Triazole . 30654 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30654 spectral_peak_list 1 30654 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 47 30654 '15N chemical shifts' 12 30654 '1H chemical shifts' 101 30654 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 . . 2020-06-26 . original BMRB . 30654 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U24 . 30654 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30654 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Development of triazole bridged disulfide mimetics in backbone cyclic serine protease inhibitors ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 . _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 A. White A. M. . . 30654 1 2 S. 'de Veer' S. J. . . 30654 1 3 G. Wu G. . . . 30654 1 4 G. King G. J. . . 30654 1 5 J. Swedberg J. E. . . 30654 1 6 P. Harvey P. J. . . 30654 1 7 C. Wang C. K. . . 30654 1 8 R. Law R. H.P. . . 30654 1 9 T. Durek T. . . . 30654 1 10 D. Craik D. J. . . 30654 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30654 _Assembly.ID 1 _Assembly.Name GLY-ARG-AZH-THR-LYS-SER-ILE-PRO-PRO-ILE-PRG-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 . . . . . . 30654 1 2 entity_2 2 $entity_WMH B A no . . . . . . 30654 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 . . . . . . . . . . . . 30654 1 2 covalent single . 1 . 1 ALA 11 11 CB . 2 . 2 WMH 1 1 C1 . . . . . . . . . . . . 30654 1 3 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 14 14 C . . . . . . . . . . . . 30654 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30654 _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 ; GRATKSIPPIAFPD ; _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 1471.699 _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 . 30654 1 2 . ARG . 30654 1 3 . ALA . 30654 1 4 . THR . 30654 1 5 . LYS . 30654 1 6 . SER . 30654 1 7 . ILE . 30654 1 8 . PRO . 30654 1 9 . PRO . 30654 1 10 . ILE . 30654 1 11 . ALA . 30654 1 12 . PHE . 30654 1 13 . PRO . 30654 1 14 . ASP . 30654 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 30654 1 . ARG 2 2 30654 1 . ALA 3 3 30654 1 . THR 4 4 30654 1 . LYS 5 5 30654 1 . SER 6 6 30654 1 . ILE 7 7 30654 1 . PRO 8 8 30654 1 . PRO 9 9 30654 1 . ILE 10 10 30654 1 . ALA 11 11 30654 1 . PHE 12 12 30654 1 . PRO 13 13 30654 1 . ASP 14 14 30654 1 stop_ save_ save_entity_WMH _Entity.Sf_category entity _Entity.Sf_framecode entity_WMH _Entity.Entry_ID 30654 _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 30654 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 30654 2 WMH 'Three letter code' 30654 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 30654 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 30654 _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 . . . . . . . . . . . . . 30654 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 30654 _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' . . . . . . . . . . . . . . . . 30654 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 30654 _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 30654 WMH Cn1ccnn1 SMILES 'OpenEye OEToolkits' 2.0.7 30654 WMH Cn1ccnn1 SMILES_CANONICAL CACTVS 3.385 30654 WMH Cn1ccnn1 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30654 WMH InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3 InChI InChI 1.03 30654 WMH JWAWEQBUZOGIBZ-UHFFFAOYSA-N InChIKey InChI 1.03 30654 WMH n1(nncc1)C SMILES ACDLabs 12.01 30654 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 30654 WMH 1-methyl-1H-1,2,3-triazole 'SYSTEMATIC NAME' ACDLabs 12.01 30654 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 . 30654 WMH C C C C1 . C . . N 0 . . . 1 no no . . . . -44.454 . 10.633 . -27.273 . -2.105 0.019 0.002 2 . 30654 WMH C1 C1 C1 C2 . C . . N 0 . . . 1 yes no . . . . -43.032 . 12.429 . -26.219 . 0.162 1.096 -0.001 3 . 30654 WMH C2 C2 C2 C3 . C . . N 0 . . . 1 yes no . . . . -43.310 . 13.694 . -25.836 . 1.433 0.630 0.001 4 . 30654 WMH N1 N1 N1 N2 . N . . N 0 . . . 1 yes no . . . . -44.617 . 13.946 . -26.091 . 1.347 -0.705 0.001 5 . 30654 WMH N2 N2 N2 N3 . N . . N 0 . . . 1 yes no . . . . -45.164 . 12.873 . -26.622 . 0.106 -1.043 -0.001 6 . 30654 WMH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -45.505 . 10.568 . -27.591 . -2.466 0.024 1.030 7 . 30654 WMH H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -43.798 . 10.476 . -28.142 . -2.462 0.910 -0.513 8 . 30654 WMH H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -44.251 . 9.860 . -26.517 . -2.477 -0.870 -0.510 9 . 30654 WMH H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -42.085 . 11.915 . -26.153 . -0.149 2.131 -0.002 10 . 30654 WMH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -42.608 . 14.389 . -25.399 . 2.337 1.219 0.002 11 . 30654 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 . 30654 WMH 2 . SING N N2 yes N 2 . 30654 WMH 3 . SING N C1 yes N 3 . 30654 WMH 4 . DOUB N2 N1 yes N 4 . 30654 WMH 5 . DOUB C1 C2 yes N 5 . 30654 WMH 6 . SING N1 C2 yes N 6 . 30654 WMH 7 . SING C H1 no N 7 . 30654 WMH 8 . SING C H2 no N 8 . 30654 WMH 9 . SING C H3 no N 9 . 30654 WMH 10 . SING C1 H4 no N 10 . 30654 WMH 11 . SING C2 H5 no N 11 . 30654 WMH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30654 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM DR10, 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 DR10 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 30654 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 30654 _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 30654 1 pressure 1 . Pa 30654 1 temperature 298 . K 30654 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 30654 _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 30654 2 pressure 1 . Pa 30654 2 temperature 298 . K 30654 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30654 _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' . . 30654 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30654 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30654 _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' . . 30654 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30654 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30654 _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 . . 30654 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30654 3 . 'peak picking' 30654 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30654 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30654 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30654 4 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 30654 _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 30654 _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 . . . 30654 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 30654 _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 . . . . . . . . . . . . . . . . 30654 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30654 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30654 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30654 1 5 '2D 1H-1H E.COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30654 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 30654 _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 . . . . . 30654 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 30654 _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' . . . 30654 1 2 '2D 1H-1H NOESY' . . . 30654 1 3 '2D 1H-15N HSQC' . . . 30654 1 4 '2D 1H-13C HSQC' . . . 30654 1 5 '2D 1H-1H E.COSY' . . . 30654 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 8.513 0.001 . . . . . . A 1 GLY H1 . 30654 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.470 0.013 . . . . . . A 1 GLY HA2 . 30654 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.765 0.009 . . . . . . A 1 GLY HA3 . 30654 1 4 . 1 . 1 1 1 GLY CA C 13 42.279 0.015 . . . . . . A 1 GLY CA . 30654 1 5 . 1 . 1 1 1 GLY N N 15 108.838 0.000 . . . . . . A 1 GLY N . 30654 1 6 . 1 . 1 2 2 ARG H H 1 7.888 0.001 . . . . . . A 2 ARG H . 30654 1 7 . 1 . 1 2 2 ARG HA H 1 4.440 0.005 . . . . . . A 2 ARG HA . 30654 1 8 . 1 . 1 2 2 ARG HB2 H 1 1.926 0.004 . . . . . . A 2 ARG HB2 . 30654 1 9 . 1 . 1 2 2 ARG HB3 H 1 2.046 0.013 . . . . . . A 2 ARG HB3 . 30654 1 10 . 1 . 1 2 2 ARG HG2 H 1 1.660 0.015 . . . . . . A 2 ARG HG2 . 30654 1 11 . 1 . 1 2 2 ARG HG3 H 1 1.675 0.016 . . . . . . A 2 ARG HG3 . 30654 1 12 . 1 . 1 2 2 ARG HD2 H 1 3.216 0.006 . . . . . . A 2 ARG HD2 . 30654 1 13 . 1 . 1 2 2 ARG HD3 H 1 3.216 0.006 . . . . . . A 2 ARG HD3 . 30654 1 14 . 1 . 1 2 2 ARG HE H 1 7.602 0.002 . . . . . . A 2 ARG HE . 30654 1 15 . 1 . 1 2 2 ARG CA C 13 54.205 0.000 . . . . . . A 2 ARG CA . 30654 1 16 . 1 . 1 2 2 ARG CB C 13 28.179 0.029 . . . . . . A 2 ARG CB . 30654 1 17 . 1 . 1 2 2 ARG CG C 13 25.304 0.000 . . . . . . A 2 ARG CG . 30654 1 18 . 1 . 1 2 2 ARG CD C 13 40.557 0.000 . . . . . . A 2 ARG CD . 30654 1 19 . 1 . 1 2 2 ARG N N 15 121.630 0.000 . . . . . . A 2 ARG N . 30654 1 20 . 1 . 1 2 2 ARG NE N 15 125.164 0.000 . . . . . . A 2 ARG NE . 30654 1 21 . 1 . 1 3 3 ALA H H 1 8.753 0.002 . . . . . . A 3 ALA H . 30654 1 22 . 1 . 1 3 3 ALA HA H 1 5.796 0.003 . . . . . . A 3 ALA HA . 30654 1 23 . 1 . 1 3 3 ALA HB1 H 1 2.202 0.012 . . . . . . A 3 ALA HB1 . 30654 1 24 . 1 . 1 3 3 ALA HB2 H 1 2.202 0.012 . . . . . . A 3 ALA HB2 . 30654 1 25 . 1 . 1 3 3 ALA HB3 H 1 2.696 0.010 . . . . . . A 3 ALA HB3 . 30654 1 26 . 1 . 1 3 3 ALA CA C 13 51.230 0.000 . . . . . . A 3 ALA CA . 30654 1 27 . 1 . 1 3 3 ALA CB C 13 36.300 0.006 . . . . . . A 3 ALA CB . 30654 1 28 . 1 . 1 3 3 ALA N N 15 121.280 0.000 . . . . . . A 3 ALA N . 30654 1 29 . 1 . 1 4 4 THR H H 1 8.819 0.001 . . . . . . A 4 THR H . 30654 1 30 . 1 . 1 4 4 THR HA H 1 4.497 0.004 . . . . . . A 4 THR HA . 30654 1 31 . 1 . 1 4 4 THR HB H 1 4.552 0.007 . . . . . . A 4 THR HB . 30654 1 32 . 1 . 1 4 4 THR HG21 H 1 1.368 0.004 . . . . . . A 4 THR HG21 . 30654 1 33 . 1 . 1 4 4 THR HG22 H 1 1.368 0.004 . . . . . . A 4 THR HG22 . 30654 1 34 . 1 . 1 4 4 THR HG23 H 1 1.368 0.004 . . . . . . A 4 THR HG23 . 30654 1 35 . 1 . 1 4 4 THR CA C 13 58.210 0.000 . . . . . . A 4 THR CA . 30654 1 36 . 1 . 1 4 4 THR CB C 13 67.796 0.000 . . . . . . A 4 THR CB . 30654 1 37 . 1 . 1 4 4 THR CG2 C 13 19.743 0.000 . . . . . . A 4 THR CG2 . 30654 1 38 . 1 . 1 4 4 THR N N 15 113.264 0.000 . . . . . . A 4 THR N . 30654 1 39 . 1 . 1 5 5 LYS H H 1 8.531 0.001 . . . . . . A 5 LYS H . 30654 1 40 . 1 . 1 5 5 LYS HA H 1 4.557 0.003 . . . . . . A 5 LYS HA . 30654 1 41 . 1 . 1 5 5 LYS HB2 H 1 1.688 0.010 . . . . . . A 5 LYS HB2 . 30654 1 42 . 1 . 1 5 5 LYS HB3 H 1 2.090 0.005 . . . . . . A 5 LYS HB3 . 30654 1 43 . 1 . 1 5 5 LYS HG2 H 1 1.459 0.005 . . . . . . A 5 LYS HG2 . 30654 1 44 . 1 . 1 5 5 LYS HG3 H 1 1.544 0.005 . . . . . . A 5 LYS HG3 . 30654 1 45 . 1 . 1 5 5 LYS HD2 H 1 1.727 0.013 . . . . . . A 5 LYS HD2 . 30654 1 46 . 1 . 1 5 5 LYS HD3 H 1 1.727 0.013 . . . . . . A 5 LYS HD3 . 30654 1 47 . 1 . 1 5 5 LYS HE2 H 1 3.061 0.008 . . . . . . A 5 LYS HE2 . 30654 1 48 . 1 . 1 5 5 LYS HE3 H 1 3.061 0.008 . . . . . . A 5 LYS HE3 . 30654 1 49 . 1 . 1 5 5 LYS HZ1 H 1 7.552 0.000 . . . . . . A 5 LYS HZ1 . 30654 1 50 . 1 . 1 5 5 LYS HZ2 H 1 7.552 0.000 . . . . . . A 5 LYS HZ2 . 30654 1 51 . 1 . 1 5 5 LYS HZ3 H 1 7.552 0.000 . . . . . . A 5 LYS HZ3 . 30654 1 52 . 1 . 1 5 5 LYS CA C 13 52.326 0.000 . . . . . . A 5 LYS CA . 30654 1 53 . 1 . 1 5 5 LYS CB C 13 28.395 0.003 . . . . . . A 5 LYS CB . 30654 1 54 . 1 . 1 5 5 LYS CG C 13 22.181 0.001 . . . . . . A 5 LYS CG . 30654 1 55 . 1 . 1 5 5 LYS CD C 13 26.099 0.000 . . . . . . A 5 LYS CD . 30654 1 56 . 1 . 1 5 5 LYS CE C 13 39.327 0.000 . . . . . . A 5 LYS CE . 30654 1 57 . 1 . 1 5 5 LYS N N 15 119.104 0.000 . . . . . . A 5 LYS N . 30654 1 58 . 1 . 1 6 6 SER H H 1 7.231 0.001 . . . . . . A 6 SER H . 30654 1 59 . 1 . 1 6 6 SER HA H 1 4.374 0.006 . . . . . . A 6 SER HA . 30654 1 60 . 1 . 1 6 6 SER HB2 H 1 3.778 0.006 . . . . . . A 6 SER HB2 . 30654 1 61 . 1 . 1 6 6 SER HB3 H 1 3.916 0.007 . . . . . . A 6 SER HB3 . 30654 1 62 . 1 . 1 6 6 SER CA C 13 54.669 0.000 . . . . . . A 6 SER CA . 30654 1 63 . 1 . 1 6 6 SER CB C 13 62.537 0.001 . . . . . . A 6 SER CB . 30654 1 64 . 1 . 1 6 6 SER N N 15 113.743 0.000 . . . . . . A 6 SER N . 30654 1 65 . 1 . 1 7 7 ILE H H 1 8.231 0.002 . . . . . . A 7 ILE H . 30654 1 66 . 1 . 1 7 7 ILE HA H 1 4.311 0.007 . . . . . . A 7 ILE HA . 30654 1 67 . 1 . 1 7 7 ILE HB H 1 1.809 0.003 . . . . . . A 7 ILE HB . 30654 1 68 . 1 . 1 7 7 ILE HG12 H 1 1.074 0.017 . . . . . . A 7 ILE HG12 . 30654 1 69 . 1 . 1 7 7 ILE HG13 H 1 1.466 0.017 . . . . . . A 7 ILE HG13 . 30654 1 70 . 1 . 1 7 7 ILE HG21 H 1 0.858 0.011 . . . . . . A 7 ILE HG21 . 30654 1 71 . 1 . 1 7 7 ILE HG22 H 1 0.858 0.011 . . . . . . A 7 ILE HG22 . 30654 1 72 . 1 . 1 7 7 ILE HG23 H 1 0.858 0.011 . . . . . . A 7 ILE HG23 . 30654 1 73 . 1 . 1 7 7 ILE HD11 H 1 0.859 0.010 . . . . . . A 7 ILE HD11 . 30654 1 74 . 1 . 1 7 7 ILE HD12 H 1 0.859 0.010 . . . . . . A 7 ILE HD12 . 30654 1 75 . 1 . 1 7 7 ILE HD13 H 1 0.859 0.010 . . . . . . A 7 ILE HD13 . 30654 1 76 . 1 . 1 7 7 ILE CA C 13 55.116 0.000 . . . . . . A 7 ILE CA . 30654 1 77 . 1 . 1 7 7 ILE CB C 13 36.810 0.000 . . . . . . A 7 ILE CB . 30654 1 78 . 1 . 1 7 7 ILE CG1 C 13 24.333 0.018 . . . . . . A 7 ILE CG1 . 30654 1 79 . 1 . 1 7 7 ILE CG2 C 13 14.299 0.000 . . . . . . A 7 ILE CG2 . 30654 1 80 . 1 . 1 7 7 ILE CD1 C 13 10.105 0.000 . . . . . . A 7 ILE CD1 . 30654 1 81 . 1 . 1 7 7 ILE N N 15 118.999 0.000 . . . . . . A 7 ILE N . 30654 1 82 . 1 . 1 8 8 PRO HA H 1 5.094 0.004 . . . . . . A 8 PRO HA . 30654 1 83 . 1 . 1 8 8 PRO HB2 H 1 2.052 0.010 . . . . . . A 8 PRO HB2 . 30654 1 84 . 1 . 1 8 8 PRO HB3 H 1 2.462 0.006 . . . . . . A 8 PRO HB3 . 30654 1 85 . 1 . 1 8 8 PRO HG2 H 1 1.847 0.012 . . . . . . A 8 PRO HG2 . 30654 1 86 . 1 . 1 8 8 PRO HG3 H 1 1.964 0.011 . . . . . . A 8 PRO HG3 . 30654 1 87 . 1 . 1 8 8 PRO HD2 H 1 3.536 0.004 . . . . . . A 8 PRO HD2 . 30654 1 88 . 1 . 1 8 8 PRO HD3 H 1 3.605 0.003 . . . . . . A 8 PRO HD3 . 30654 1 89 . 1 . 1 8 8 PRO CA C 13 59.571 0.000 . . . . . . A 8 PRO CA . 30654 1 90 . 1 . 1 8 8 PRO CB C 13 30.443 0.007 . . . . . . A 8 PRO CB . 30654 1 91 . 1 . 1 8 8 PRO CG C 13 22.024 0.002 . . . . . . A 8 PRO CG . 30654 1 92 . 1 . 1 8 8 PRO CD C 13 47.303 0.003 . . . . . . A 8 PRO CD . 30654 1 93 . 1 . 1 9 9 PRO HA H 1 4.043 0.003 . . . . . . A 9 PRO HA . 30654 1 94 . 1 . 1 9 9 PRO HB2 H 1 1.369 0.010 . . . . . . A 9 PRO HB2 . 30654 1 95 . 1 . 1 9 9 PRO HB3 H 1 2.209 0.009 . . . . . . A 9 PRO HB3 . 30654 1 96 . 1 . 1 9 9 PRO HG2 H 1 2.137 0.004 . . . . . . A 9 PRO HG2 . 30654 1 97 . 1 . 1 9 9 PRO HG3 H 1 2.136 0.005 . . . . . . A 9 PRO HG3 . 30654 1 98 . 1 . 1 9 9 PRO HD2 H 1 3.720 0.005 . . . . . . A 9 PRO HD2 . 30654 1 99 . 1 . 1 9 9 PRO HD3 H 1 3.769 0.009 . . . . . . A 9 PRO HD3 . 30654 1 100 . 1 . 1 9 9 PRO CA C 13 60.492 0.000 . . . . . . A 9 PRO CA . 30654 1 101 . 1 . 1 9 9 PRO CB C 13 29.662 0.013 . . . . . . A 9 PRO CB . 30654 1 102 . 1 . 1 9 9 PRO CG C 13 24.657 0.000 . . . . . . A 9 PRO CG . 30654 1 103 . 1 . 1 9 9 PRO CD C 13 47.951 0.004 . . . . . . A 9 PRO CD . 30654 1 104 . 1 . 1 10 10 ILE H H 1 7.299 0.002 . . . . . . A 10 ILE H . 30654 1 105 . 1 . 1 10 10 ILE HA H 1 4.039 0.006 . . . . . . A 10 ILE HA . 30654 1 106 . 1 . 1 10 10 ILE HB H 1 1.552 0.008 . . . . . . A 10 ILE HB . 30654 1 107 . 1 . 1 10 10 ILE HG12 H 1 0.954 0.006 . . . . . . A 10 ILE HG12 . 30654 1 108 . 1 . 1 10 10 ILE HG13 H 1 1.248 0.009 . . . . . . A 10 ILE HG13 . 30654 1 109 . 1 . 1 10 10 ILE HG21 H 1 0.479 0.003 . . . . . . A 10 ILE HG21 . 30654 1 110 . 1 . 1 10 10 ILE HG22 H 1 0.479 0.003 . . . . . . A 10 ILE HG22 . 30654 1 111 . 1 . 1 10 10 ILE HG23 H 1 0.479 0.003 . . . . . . A 10 ILE HG23 . 30654 1 112 . 1 . 1 10 10 ILE HD11 H 1 0.744 0.004 . . . . . . A 10 ILE HD11 . 30654 1 113 . 1 . 1 10 10 ILE HD12 H 1 0.744 0.004 . . . . . . A 10 ILE HD12 . 30654 1 114 . 1 . 1 10 10 ILE HD13 H 1 0.744 0.004 . . . . . . A 10 ILE HD13 . 30654 1 115 . 1 . 1 10 10 ILE CA C 13 56.712 0.000 . . . . . . A 10 ILE CA . 30654 1 116 . 1 . 1 10 10 ILE CB C 13 36.840 0.000 . . . . . . A 10 ILE CB . 30654 1 117 . 1 . 1 10 10 ILE CG1 C 13 24.416 0.007 . . . . . . A 10 ILE CG1 . 30654 1 118 . 1 . 1 10 10 ILE CG2 C 13 14.780 0.000 . . . . . . A 10 ILE CG2 . 30654 1 119 . 1 . 1 10 10 ILE CD1 C 13 9.818 0.000 . . . . . . A 10 ILE CD1 . 30654 1 120 . 1 . 1 10 10 ILE N N 15 119.474 0.000 . . . . . . A 10 ILE N . 30654 1 121 . 1 . 1 11 11 ALA H H 1 8.564 0.002 . . . . . . A 11 ALA H . 30654 1 122 . 1 . 1 11 11 ALA HA H 1 5.457 0.012 . . . . . . A 11 ALA HA . 30654 1 123 . 1 . 1 11 11 ALA HB1 H 1 3.046 0.008 . . . . . . A 11 ALA HB1 . 30654 1 124 . 1 . 1 11 11 ALA HB2 H 1 3.156 0.009 . . . . . . A 11 ALA HB2 . 30654 1 125 . 1 . 1 11 11 ALA HB3 H 1 3.156 0.009 . . . . . . A 11 ALA HB3 . 30654 1 126 . 1 . 1 11 11 ALA CA C 13 50.517 0.000 . . . . . . A 11 ALA CA . 30654 1 127 . 1 . 1 11 11 ALA CB C 13 25.616 0.015 . . . . . . A 11 ALA CB . 30654 1 128 . 1 . 1 11 11 ALA N N 15 120.673 0.000 . . . . . . A 11 ALA N . 30654 1 129 . 1 . 1 12 12 PHE H H 1 8.970 0.001 . . . . . . A 12 PHE H . 30654 1 130 . 1 . 1 12 12 PHE HA H 1 4.968 0.006 . . . . . . A 12 PHE HA . 30654 1 131 . 1 . 1 12 12 PHE HB2 H 1 2.991 0.008 . . . . . . A 12 PHE HB2 . 30654 1 132 . 1 . 1 12 12 PHE HB3 H 1 3.437 0.012 . . . . . . A 12 PHE HB3 . 30654 1 133 . 1 . 1 12 12 PHE HD1 H 1 7.246 0.001 . . . . . . A 12 PHE HD1 . 30654 1 134 . 1 . 1 12 12 PHE HD2 H 1 7.246 0.001 . . . . . . A 12 PHE HD2 . 30654 1 135 . 1 . 1 12 12 PHE CA C 13 54.028 0.000 . . . . . . A 12 PHE CA . 30654 1 136 . 1 . 1 12 12 PHE CB C 13 36.668 0.003 . . . . . . A 12 PHE CB . 30654 1 137 . 1 . 1 12 12 PHE CD2 C 13 128.955 0.000 . . . . . . A 12 PHE CD2 . 30654 1 138 . 1 . 1 12 12 PHE N N 15 122.109 0.000 . . . . . . A 12 PHE N . 30654 1 139 . 1 . 1 13 13 PRO HA H 1 4.451 0.004 . . . . . . A 13 PRO HA . 30654 1 140 . 1 . 1 13 13 PRO HB2 H 1 2.057 0.006 . . . . . . A 13 PRO HB2 . 30654 1 141 . 1 . 1 13 13 PRO HB3 H 1 2.501 0.005 . . . . . . A 13 PRO HB3 . 30654 1 142 . 1 . 1 13 13 PRO HG2 H 1 2.148 0.004 . . . . . . A 13 PRO HG2 . 30654 1 143 . 1 . 1 13 13 PRO HG3 H 1 2.252 0.005 . . . . . . A 13 PRO HG3 . 30654 1 144 . 1 . 1 13 13 PRO HD2 H 1 4.114 0.007 . . . . . . A 13 PRO HD2 . 30654 1 145 . 1 . 1 13 13 PRO HD3 H 1 4.113 0.007 . . . . . . A 13 PRO HD3 . 30654 1 146 . 1 . 1 13 13 PRO CA C 13 62.851 0.000 . . . . . . A 13 PRO CA . 30654 1 147 . 1 . 1 13 13 PRO CB C 13 29.125 0.016 . . . . . . A 13 PRO CB . 30654 1 148 . 1 . 1 13 13 PRO CG C 13 25.059 0.013 . . . . . . A 13 PRO CG . 30654 1 149 . 1 . 1 13 13 PRO CD C 13 48.540 0.000 . . . . . . A 13 PRO CD . 30654 1 150 . 1 . 1 14 14 ASP H H 1 7.881 0.002 . . . . . . A 14 ASP H . 30654 1 151 . 1 . 1 14 14 ASP HA H 1 4.586 0.003 . . . . . . A 14 ASP HA . 30654 1 152 . 1 . 1 14 14 ASP HB2 H 1 2.832 0.020 . . . . . . A 14 ASP HB2 . 30654 1 153 . 1 . 1 14 14 ASP HB3 H 1 3.214 0.017 . . . . . . A 14 ASP HB3 . 30654 1 154 . 1 . 1 14 14 ASP CA C 13 50.417 0.000 . . . . . . A 14 ASP CA . 30654 1 155 . 1 . 1 14 14 ASP CB C 13 35.529 0.011 . . . . . . A 14 ASP CB . 30654 1 156 . 1 . 1 14 14 ASP N N 15 113.371 0.000 . . . . . . A 14 ASP N . 30654 1 157 . 2 . 2 1 1 WMH C C 13 43.937 0.004 . . . . . . A 101 WMH C . 30654 1 158 . 2 . 2 1 1 WMH H2 H 1 4.576 0.003 . . . . . . A 101 WMH H2 . 30654 1 159 . 2 . 2 1 1 WMH H1 H 1 4.327 0.005 . . . . . . A 101 WMH H1 . 30654 1 160 . 2 . 2 1 1 WMH H5 H 1 7.480 0.000 . . . . . . A 101 WMH H5 . 30654 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 30654 _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 8.970 3.437 1 T 2.138e+05 0.00e+00 a 0 H.12 HB2.12 2 8.970 2.996 1 T 1.231e+06 0.00e+00 a 0 H.12 HB3.12 3 8.570 5.461 1 T 8.866e+05 0.00e+00 a 0 H.11 HA.11 4 8.564 3.045 1 T 5.369e+05 0.00e+00 a 0 H.11 HB3.11 5 7.301 4.046 1 T 9.125e+05 0.00e+00 a 0 H.10 HA.10 6 8.970 5.458 1 T 2.712e+06 0.00e+00 a 0 H.12 HA.11 7 4.120 4.967 1 T 1.861e+06 0.00e+00 a 0 HD3.13 HA.12 8 4.118 4.443 1 T 2.049e+05 0.00e+00 a 0 HD3.13 HA.13 8 4.118 4.443 1 T 2.049e+05 0.00e+00 a 0 HD2.13 HA.13 9 4.117 2.060 1 T 2.286e+05 0.00e+00 a 0 HD3.13 HB3.13 9 4.117 2.060 1 T 2.286e+05 0.00e+00 a 0 HD2.13 HB3.13 10 4.135 2.157 1 T 3.576e+05 0.00e+00 a 0 HD2.13 HG3.13 10 4.135 2.157 1 T 3.576e+05 0.00e+00 a 0 HD3.13 HG3.13 11 4.111 2.257 1 T 7.333e+05 0.00e+00 a 0 HD2.13 HG2.13 11 4.111 2.257 1 T 7.333e+05 0.00e+00 a 0 HD3.13 HG2.13 12 4.108 3.439 1 T 9.108e+05 0.00e+00 a 0 HD2.13 HB2.12 12 4.108 3.439 1 T 9.108e+05 0.00e+00 a 0 HD3.13 HB2.12 13 7.883 3.210 1 T 2.501e+05 0.00e+00 a 0 H.14 HB2.14 14 7.880 2.830 1 T 8.053e+05 0.00e+00 a 0 H.14 HB3.14 15 7.880 4.108 1 T 2.665e+05 0.00e+00 a 0 H.14 HD3.13 15 7.880 4.108 1 T 2.665e+05 0.00e+00 a 0 H.14 HD2.13 16 8.513 3.767 1 T 1.216e+06 0.00e+00 a 0 H.1 HA3.1 17 7.888 2.050 1 T 1.210e+06 0.00e+00 a 0 H.2 HB2.2 18 7.890 1.928 1 T 4.148e+05 0.00e+00 a 0 H.2 HB3.2 19 7.889 1.680 1 T 4.570e+05 0.00e+00 a 0 H.2 HG3.2 19 7.889 1.680 1 T 4.570e+05 0.00e+00 a 0 H.2 HG2.2 20 7.606 3.223 1 T 5.157e+05 0.00e+00 a 0 HE.2 HD3.2 20 7.606 3.223 1 T 5.157e+05 0.00e+00 a 0 HE.2 HD2.2 21 8.753 4.441 1 T 2.787e+06 0.00e+00 a 0 H.3 HA.2 22 8.760 5.803 1 T 4.062e+05 0.00e+00 a 0 H.3 HA.3 23 8.753 2.696 1 T 7.096e+05 0.00e+00 a 0 H.3 HB2.3 24 8.819 1.371 1 T 7.903e+05 0.00e+00 a 0 H.4 QG2.4 25 8.530 2.086 1 T 1.790e+05 0.00e+00 a 0 H.5 HB2.5 26 8.530 1.688 1 T 8.923e+05 0.00e+00 a 0 H.5 HB3.5 27 7.230 4.377 1 T 6.566e+05 0.00e+00 a 0 H.6 HA.6 28 7.230 3.778 1 T 2.583e+05 0.00e+00 a 0 H.6 HB3.6 29 8.232 1.812 1 T 9.260e+05 0.00e+00 a 0 H.7 HB.7 30 8.231 1.468 1 T 2.136e+05 0.00e+00 a 0 H.7 HG12.7 31 5.095 4.314 1 T 3.500e+05 0.00e+00 a 0 HA.8 HA.7 32 3.604 1.846 1 T 8.409e+05 0.00e+00 a 0 HD2.8 HG3.8 33 3.536 1.849 1 T 8.668e+05 0.00e+00 a 0 HD3.8 HG3.8 34 4.312 5.095 1 T 7.867e+05 0.00e+00 a 0 HA.7 HA.8 35 3.773 5.095 1 T 1.933e+06 0.00e+00 a 0 HD2.9 HA.8 36 3.721 5.095 1 T 1.620e+06 0.00e+00 a 0 HD3.9 HA.8 37 4.040 2.222 1 T 9.582e+05 0.00e+00 a 0 HA.9 HB2.9 38 4.038 1.364 1 T 4.044e+05 0.00e+00 a 0 HA.9 HB3.9 39 4.045 3.772 1 T -1.284e+06 0.00e+00 a 0 HA.9 HD2.9 40 4.044 3.717 1 T -6.189e+05 0.00e+00 a 0 HA.9 HD3.9 41 7.298 1.551 1 T 1.914e+05 0.00e+00 a 0 H.10 HB.10 42 4.040 0.958 1 T 2.132e+05 0.00e+00 a 0 HA.10 HG13.10 43 7.246 3.438 1 T 4.675e+05 0.00e+00 a 0 QD.12 HB2.12 44 7.244 2.995 1 T 8.276e+05 0.00e+00 a 0 QD.12 HB3.12 45 7.480 3.153 1 T 3.060e+05 0.00e+00 a 0 - HB2.11 46 7.481 3.044 1 T 1.188e+06 0.00e+00 a 0 - HB3.11 47 7.480 4.043 1 T 2.138e+05 0.00e+00 a 0 - - 48 7.481 2.139 1 T 1.130e+05 0.00e+00 a 0 - HG3.9 49 7.479 0.887 1 T 9.495e+04 0.00e+00 a 0 - - 51 8.564 7.482 1 T 1.208e+05 0.00e+00 a 0 H.11 - 53 8.563 0.481 1 T 3.379e+05 0.00e+00 a 0 H.11 QG2.10 54 8.819 5.796 1 T 2.772e+06 0.00e+00 a 0 H.4 HA.3 55 8.970 5.797 1 T 2.397e+05 0.00e+00 a 0 H.12 HA.3 56 8.819 5.458 1 T 2.046e+05 0.00e+00 a 0 H.4 HA.11 57 8.971 4.963 1 T 2.333e+05 0.00e+00 a 0 H.12 HA.12 58 8.970 4.327 1 T 1.470e+05 0.00e+00 a 0 H.12 HG3.3 59 8.818 4.501 1 T 3.998e+05 0.00e+00 a 0 H.4 HA.4 60 8.819 4.559 1 T 2.725e+05 0.00e+00 a 0 H.4 HB.4 61 8.753 4.578 1 T 1.033e+05 0.00e+00 a 0 H.3 HG2.3 62 8.532 4.557 1 T 2.071e+06 0.00e+00 a 0 H.5 HA.5 63 8.532 4.501 1 T 2.332e+06 0.00e+00 a 0 H.5 HA.4 64 8.513 4.473 1 T 1.156e+06 0.00e+00 a 0 H.1 HA2.1 65 8.563 4.042 1 T 2.618e+06 0.00e+00 a 0 H.11 HA.10 66 8.232 3.921 1 T 1.137e+06 0.00e+00 a 0 H.7 HB2.6 67 8.232 3.782 1 T 2.783e+05 0.00e+00 a 0 H.7 HB3.6 68 8.232 4.375 1 T 1.585e+06 0.00e+00 a 0 H.7 HA.6 69 8.225 4.321 1 T 2.864e+05 0.00e+00 a 0 H.7 HA.7 70 7.889 4.451 1 T 9.298e+05 0.00e+00 a 0 H.2 HA2.1 70 7.889 4.451 1 T 9.298e+05 0.00e+00 a 0 H.2 HA.2 71 7.882 4.591 1 T 3.626e+05 0.00e+00 a 0 H.14 HA.14 72 7.231 4.559 1 T 8.281e+05 0.00e+00 a 0 H.6 HA.5 73 7.889 3.770 1 T 1.960e+05 0.00e+00 a 0 H.2 - 74 7.880 3.439 1 T 5.233e+05 0.00e+00 a 0 H.14 HB2.12 75 7.884 2.995 1 T 5.891e+05 0.00e+00 a 0 H.14 HB3.12 76 8.566 3.157 1 T 1.520e+05 0.00e+00 a 0 H.11 HB2.11 77 8.970 3.160 1 T 5.230e+05 0.00e+00 a 0 H.12 HB2.11 78 8.819 2.204 1 T 6.750e+05 0.00e+00 a 0 H.4 HB3.3 79 8.751 2.205 1 T 1.328e+05 0.00e+00 a 0 H.3 HB3.3 80 8.754 1.928 1 T 2.527e+05 0.00e+00 a 0 H.3 HB3.2 81 8.755 1.667 1 T 1.151e+05 0.00e+00 a 0 H.3 HG3.2 82 7.600 2.048 1 T 1.432e+05 0.00e+00 a 0 HE.2 HB2.2 83 8.228 0.860 1 T 1.400e+05 0.00e+00 a 0 H.7 QD1.7 83 8.228 0.860 1 T 1.400e+05 0.00e+00 a 0 H.7 QG2.7 84 7.233 0.479 1 T 3.041e+05 0.00e+00 a 0 - QG2.10 85 7.232 1.370 1 T 9.326e+05 0.00e+00 a 0 H.6 HB3.9 86 7.247 2.050 1 T 1.725e+05 0.00e+00 a 0 QD.12 - 87 7.246 1.929 1 T 8.935e+04 0.00e+00 a 0 QD.12 HB3.2 88 7.243 2.330 1 T 1.343e+05 0.00e+00 a 0 QD.12 - 89 8.820 2.696 1 T 8.750e+04 0.00e+00 a 0 H.4 HB2.3 90 8.971 7.246 1 T 2.480e+05 0.00e+00 a 0 H.12 QD.12 91 8.531 7.233 1 T 4.213e+05 0.00e+00 a 0 H.5 H.6 92 8.820 7.300 1 T 1.537e+05 0.00e+00 a 0 H.4 H.10 93 8.512 7.886 1 T 1.394e+06 0.00e+00 a 0 H.1 - 94 5.796 5.458 1 T 1.488e+06 0.00e+00 a 0 HA.3 HA.11 95 5.795 4.329 1 T 5.408e+05 0.00e+00 a 0 HA.3 HG3.3 96 5.794 2.699 1 T 4.227e+05 0.00e+00 a 0 HA.3 HB2.3 97 5.796 2.203 1 T 7.533e+05 0.00e+00 a 0 HA.3 HB3.3 98 5.457 4.329 1 T 3.204e+05 0.00e+00 a 0 HA.11 HG3.3 99 5.453 3.161 1 T 1.099e+06 0.00e+00 a 0 HA.11 HB2.11 100 5.487 3.047 1 T 3.478e+05 0.00e+00 a 0 HA.11 HB3.11 101 5.425 3.041 1 T 2.315e+05 0.00e+00 a 0 HA.11 HB3.11 102 5.090 2.057 1 T 8.745e+04 0.00e+00 a 0 HA.8 HB3.8 103 5.081 2.460 1 T 2.713e+05 0.00e+00 a 0 HA.8 HB2.8 104 5.095 3.768 1 T 2.783e+05 0.00e+00 a 0 HA.8 HD2.9 105 4.983 2.992 1 T 1.974e+05 0.00e+00 a 0 HA.12 HB3.12 106 4.584 4.327 1 T 1.323e+06 0.00e+00 a 0 HG2.3 HG3.3 107 8.559 1.552 1 T 1.987e+05 0.00e+00 a 0 H.11 HB.10 108 8.532 1.371 1 T 1.422e+05 0.00e+00 a 0 H.5 - 109 7.247 4.968 1 T 1.994e+05 0.00e+00 a 0 QD.12 HA.12 110 7.246 4.111 1 T 2.795e+05 0.00e+00 a 0 QD.12 HD2.13 110 7.246 4.111 1 T 2.795e+05 0.00e+00 a 0 QD.12 HD3.13 111 7.230 4.046 1 T 1.855e+05 0.00e+00 a 0 H.6 - 112 4.383 3.923 1 T 2.911e+05 0.00e+00 a 0 HA.6 HB2.6 113 4.383 3.781 1 T 2.499e+05 0.00e+00 a 0 HA.6 HB3.6 115 3.914 3.779 1 T 2.123e+07 0.00e+00 a 0 HB2.6 HB3.6 116 4.330 3.159 1 T 2.979e+05 0.00e+00 a 0 HG3.3 HB2.11 120 4.343 2.207 1 T 1.068e+05 0.00e+00 a 0 HG3.3 HB3.3 121 4.324 2.201 1 T 1.017e+05 0.00e+00 a 0 HG3.3 HB3.3 122 4.461 2.506 1 T 1.456e+05 0.00e+00 a 0 - - 123 4.311 0.856 1 T 2.773e+05 0.00e+00 a 0 HA.7 - 124 4.309 1.073 1 T 1.165e+05 0.00e+00 a 0 HA.7 HG13.7 125 4.039 0.480 1 T 4.752e+05 0.00e+00 a 0 HA.10 QG2.10 126 4.038 0.745 1 T 1.040e+05 0.00e+00 a 0 HA.10 QD1.10 127 4.043 2.140 1 T 2.553e+05 0.00e+00 a 0 HA.9 HG3.9 127 4.043 2.140 1 T 2.553e+05 0.00e+00 a 0 HA.9 HG2.9 128 4.018 1.549 1 T 3.747e+05 0.00e+00 a 0 HA.10 HB.10 129 3.774 2.138 1 T 1.688e+06 0.00e+00 a 0 HD2.9 HG3.9 130 3.721 2.138 1 T 1.279e+06 0.00e+00 a 0 HD3.9 HG3.9 131 3.774 2.198 1 T 3.079e+05 0.00e+00 a 0 HD2.9 HB2.9 132 3.721 2.191 1 T 6.446e+05 0.00e+00 a 0 HD3.9 HB2.9 133 3.535 1.964 1 T 1.330e+06 0.00e+00 a 0 HD3.8 HG2.8 134 3.542 2.058 1 T 9.744e+04 0.00e+00 a 0 HD3.8 HB3.8 135 3.607 1.996 1 T 4.436e+05 0.00e+00 a 0 HD2.8 HG2.8 136 3.770 1.375 1 T 9.339e+04 0.00e+00 a 0 HD2.9 HB3.9 137 3.719 1.371 1 T 1.444e+05 0.00e+00 a 0 HD3.9 HB3.9 138 3.216 1.928 1 T 9.000e+04 0.00e+00 a 0 HD3.2 HB3.2 138 3.216 1.928 1 T 9.000e+04 0.00e+00 a 0 HD2.2 HB3.2 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD2.2 HG3.2 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD2.2 HG2.2 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD3.2 HG3.2 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD3.2 HG2.2 140 3.224 2.827 1 T 5.749e+06 0.00e+00 a 0 HB2.14 HB3.14 141 3.198 2.829 1 T 5.150e+06 0.00e+00 a 0 HB2.14 HB3.14 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE2.5 HD3.5 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE2.5 HD2.5 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE3.5 HD3.5 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE3.5 HD2.5 144 2.707 2.205 1 T 4.858e+06 0.00e+00 a 0 HB2.3 HB3.3 145 2.498 2.256 1 T 1.685e+05 0.00e+00 a 0 HB2.13 HG2.13 146 2.507 2.060 1 T 4.030e+06 0.00e+00 a 0 HB2.13 HB3.13 147 2.475 1.967 1 T 6.536e+05 0.00e+00 a 0 HB2.8 HG2.8 148 2.470 1.849 1 T 1.163e+06 0.00e+00 a 0 HB2.8 HG3.8 149 2.466 2.057 1 T 2.700e+06 0.00e+00 a 0 HB2.8 HB3.8 150 2.246 2.059 1 T 2.172e+06 0.00e+00 a 0 HG2.13 HB3.13 151 2.100 1.700 1 T 9.281e+05 0.00e+00 a 0 HB2.5 HD2.5 151 2.100 1.700 1 T 9.281e+05 0.00e+00 a 0 HB2.5 HD3.5 152 2.101 1.549 1 T 9.800e+05 0.00e+00 a 0 HB2.5 HG2.5 153 2.103 1.456 1 T 5.070e+05 0.00e+00 a 0 HB2.5 HG3.5 154 2.219 1.374 1 T 1.076e+06 0.00e+00 a 0 - - 155 2.142 1.377 1 T 1.040e+06 0.00e+00 a 0 - - 156 1.918 1.681 1 T 4.254e+06 0.00e+00 a 0 HB3.2 HG3.2 157 1.541 0.482 1 T 7.460e+05 0.00e+00 a 0 HB.10 QG2.10 158 1.560 0.959 1 T 9.300e+05 0.00e+00 a 0 HB.10 HG13.10 159 1.483 0.868 1 T 3.021e+06 0.00e+00 a 0 - - 164 1.271 0.745 1 T 2.464e+06 0.00e+00 a 0 HG12.10 QD1.10 165 1.244 0.956 1 T 6.538e+06 0.00e+00 a 0 HG12.10 HG13.10 166 1.060 0.869 1 T 8.232e+06 0.00e+00 a 0 HG13.7 QD1.7 166 1.060 0.869 1 T 8.232e+06 0.00e+00 a 0 HG13.7 QG2.7 167 0.943 0.745 1 T 7.420e+06 0.00e+00 a 0 HG13.10 QD1.10 168 1.682 1.459 1 T 2.584e+06 0.00e+00 a 0 HB3.5 HG3.5 169 1.724 1.548 1 T 4.016e+06 0.00e+00 a 0 HD2.5 HG2.5 169 1.724 1.548 1 T 4.016e+06 0.00e+00 a 0 HD3.5 HG2.5 170 1.474 1.102 1 T 9.274e+05 0.00e+00 a 0 HG12.7 HG13.7 171 1.492 1.079 1 T 1.014e+06 0.00e+00 a 0 - - 172 1.440 1.074 1 T 3.448e+05 0.00e+00 a 0 - - 173 1.470 1.038 1 T 6.778e+05 0.00e+00 a 0 - - 174 1.254 0.482 1 T 1.014e+05 0.00e+00 a 0 - - 175 3.606 2.459 1 T 7.247e+04 0.00e+00 a 0 HD2.8 HB2.8 176 3.543 2.460 1 T 1.129e+05 0.00e+00 a 0 HD3.8 HB2.8 177 3.529 2.458 1 T 1.148e+05 0.00e+00 a 0 HD3.8 HB2.8 178 3.444 3.037 1 T 1.986e+06 0.00e+00 a 0 - - 179 3.458 3.002 1 T 3.026e+06 0.00e+00 a 0 - - 180 3.413 2.996 1 T 7.001e+05 0.00e+00 a 0 - - 181 3.441 2.946 1 T 2.081e+06 0.00e+00 a 0 - - 182 2.046 4.446 1 T 6.114e+05 0.00e+00 a 0 HB2.2 HA.2 183 1.927 4.439 1 T 3.570e+05 0.00e+00 a 0 HB3.2 HA.2 184 2.082 4.563 1 T 5.181e+05 0.00e+00 a 0 HB2.5 HA.5 185 7.245 5.454 1 T 1.743e+05 0.00e+00 a 0 QD.12 HA.11 186 7.246 5.793 1 T 1.532e+05 0.00e+00 a 0 QD.12 HA.3 188 8.970 7.886 1 T 1.172e+05 0.00e+00 a 0 H.12 H.14 189 7.885 8.514 1 T 1.704e+06 0.00e+00 a 0 H.2 H.1 190 7.888 8.971 1 T 1.681e+05 0.00e+00 a 0 H.2 H.12 191 7.231 8.529 1 T 6.248e+05 0.00e+00 a 0 H.6 H.5 192 7.245 8.970 1 T 3.773e+05 0.00e+00 a 0 QD.12 H.12 193 7.296 8.819 1 T 1.750e+05 0.00e+00 a 0 H.10 H.4 194 7.233 8.816 1 T 1.360e+05 0.00e+00 a 0 H.6 H.4 195 7.482 8.643 1 T 4.492e+05 0.00e+00 a 0 - - 196 7.481 8.566 1 T 4.287e+05 0.00e+00 a 0 - - 197 7.483 5.339 1 T 2.687e+05 0.00e+00 a 0 - - 198 7.483 4.142 1 T 1.539e+05 0.00e+00 a 0 - - 199 7.482 1.370 1 T 1.098e+05 0.00e+00 a 0 - HB3.9 200 7.231 0.741 1 T 1.985e+05 0.00e+00 a 0 H.6 QD1.10 201 7.236 1.551 1 T 1.593e+05 0.00e+00 a 0 - HB.10 202 8.232 1.071 1 T 1.100e+05 0.00e+00 a 0 H.7 HG13.7 203 8.522 1.046 1 T 1.157e+05 0.00e+00 a 0 - - 204 8.532 1.549 1 T 1.722e+05 0.00e+00 a 0 H.5 HG2.5 205 8.749 2.046 1 T 1.069e+05 0.00e+00 a 0 H.3 HB2.2 206 7.599 1.677 1 T 9.906e+04 0.00e+00 a 0 HE.2 HG2.2 206 7.599 1.677 1 T 9.906e+04 0.00e+00 a 0 HE.2 HG3.2 207 8.512 2.993 1 T 1.116e+05 0.00e+00 a 0 H.1 HB3.12 208 7.245 2.661 1 T 1.082e+05 0.00e+00 a 0 - - 209 8.819 4.044 1 T 1.018e+05 0.00e+00 a 0 H.4 HA.9 210 8.514 4.187 1 T 1.301e+05 0.00e+00 a 0 H.1 - 211 8.753 4.323 1 T 1.242e+05 0.00e+00 a 0 H.3 HG3.3 212 8.706 4.365 1 T 1.425e+05 0.00e+00 a 0 - - 213 7.232 3.921 1 T 1.665e+05 0.00e+00 a 0 H.6 HB2.6 214 8.411 5.552 1 T 1.737e+05 0.00e+00 a 0 - - 215 7.375 7.112 1 T 1.716e+05 0.00e+00 a 0 - - 216 5.457 5.795 1 T 1.120e+06 0.00e+00 a 0 HA.11 HA.3 217 5.797 4.574 1 T 1.352e+05 0.00e+00 a 0 HA.3 HG2.3 218 4.284 1.808 1 T 1.033e+05 0.00e+00 a 0 HA.7 HB.7 219 4.487 3.767 1 T 2.992e+06 0.00e+00 a 0 HA2.1 HA3.1 220 3.779 4.469 1 T 4.593e+06 0.00e+00 a 0 HA3.1 HA2.1 221 3.748 4.469 1 T 4.444e+06 0.00e+00 a 0 HA3.1 HA2.1 222 4.323 4.576 1 T 1.934e+06 0.00e+00 a 0 HG3.3 HG2.3 223 3.912 4.374 1 T 7.826e+05 0.00e+00 a 0 HB2.6 HA.6 224 3.780 4.371 1 T 7.970e+05 0.00e+00 a 0 HB3.6 HA.6 225 3.457 4.963 1 T 4.089e+05 0.00e+00 a 0 HB2.12 HA.12 226 3.419 4.965 1 T 4.702e+05 0.00e+00 a 0 HB2.12 HA.12 227 2.992 4.964 1 T 3.171e+05 0.00e+00 a 0 HB3.12 HA.12 228 3.441 2.994 1 T 7.734e+05 0.00e+00 a 0 HB2.12 HB3.12 229 3.025 3.436 1 T 1.069e+06 0.00e+00 a 0 - - 230 2.963 3.436 1 T 2.941e+06 0.00e+00 a 0 - - 231 2.983 3.405 1 T 2.677e+06 0.00e+00 a 0 - - 232 2.986 3.444 1 T 1.331e+06 0.00e+00 a 0 HB3.12 HB2.12 233 3.453 4.105 1 T 1.029e+06 0.00e+00 a 0 HB2.12 HD2.13 233 3.453 4.105 1 T 1.029e+06 0.00e+00 a 0 HB2.12 HD3.13 234 3.423 4.105 1 T 1.002e+06 0.00e+00 a 0 HB2.12 HD3.13 234 3.423 4.105 1 T 1.002e+06 0.00e+00 a 0 HB2.12 HD2.13 235 2.984 4.111 1 T 1.566e+05 0.00e+00 a 0 HB3.12 HD3.13 235 2.984 4.111 1 T 1.566e+05 0.00e+00 a 0 HB3.12 HD2.13 236 2.995 2.045 1 T 1.789e+05 0.00e+00 a 0 HB3.12 HB2.2 237 2.993 1.928 1 T 1.054e+05 0.00e+00 a 0 HB3.12 HB3.2 238 3.232 4.587 1 T 4.035e+05 0.00e+00 a 0 HB2.14 HA.14 239 3.190 4.588 1 T 4.902e+05 0.00e+00 a 0 HB2.14 HA.14 240 2.847 4.586 1 T 4.279e+05 0.00e+00 a 0 HB3.14 HA.14 241 2.806 4.587 1 T 3.499e+05 0.00e+00 a 0 HB3.14 HA.14 242 2.840 3.210 1 T 5.095e+06 0.00e+00 a 0 HB3.14 HB2.14 243 2.812 3.208 1 T 5.386e+06 0.00e+00 a 0 HB3.14 HB2.14 244 3.152 5.455 1 T 1.086e+06 0.00e+00 a 0 HB2.11 HA.11 245 3.067 5.468 1 T 3.784e+05 0.00e+00 a 0 HB3.11 HA.11 246 3.049 4.327 1 T 4.817e+05 0.00e+00 a 0 HB3.11 HG3.3 247 3.144 4.327 1 T 8.572e+05 0.00e+00 a 0 HB2.11 HG3.3 248 3.172 4.327 1 T 6.109e+05 0.00e+00 a 0 HB2.11 HG3.3 249 1.644 3.214 1 T 8.256e+05 0.00e+00 a 0 HG3.2 HD2.2 249 1.644 3.214 1 T 8.256e+05 0.00e+00 a 0 HG3.2 HD3.2 250 1.685 3.217 1 T 6.297e+05 0.00e+00 a 0 HG2.2 HD2.2 250 1.685 3.217 1 T 6.297e+05 0.00e+00 a 0 HG2.2 HD3.2 251 2.048 3.214 1 T 1.063e+05 0.00e+00 a 0 HB2.2 HD3.2 251 2.048 3.214 1 T 1.063e+05 0.00e+00 a 0 HB2.2 HD2.2 252 1.919 3.216 1 T 1.431e+05 0.00e+00 a 0 HB3.2 HD3.2 252 1.919 3.216 1 T 1.431e+05 0.00e+00 a 0 HB3.2 HD2.2 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD2.5 HE2.5 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD2.5 HE3.5 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD3.5 HE2.5 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD3.5 HE3.5 254 1.452 2.090 1 T 8.933e+05 0.00e+00 a 0 HG3.5 HB2.5 255 1.534 2.088 1 T 1.469e+06 0.00e+00 a 0 HG2.5 HB2.5 256 1.468 1.710 1 T 4.495e+06 0.00e+00 a 0 - - 257 1.554 1.728 1 T 7.834e+06 0.00e+00 a 0 - - 258 2.463 5.092 1 T 7.156e+05 0.00e+00 a 0 HB2.8 HA.8 259 2.051 5.094 1 T 4.507e+05 0.00e+00 a 0 HB3.8 HA.8 260 2.132 5.093 1 T 1.215e+05 0.00e+00 a 0 HG2.9 HA.8 261 2.463 3.534 1 T 1.425e+05 0.00e+00 a 0 HB2.8 HD3.8 262 2.040 3.610 1 T 1.154e+05 0.00e+00 a 0 HB3.8 HD2.8 263 1.956 3.534 1 T 1.275e+06 0.00e+00 a 0 HG2.8 HD3.8 264 1.965 3.601 1 T 3.457e+05 0.00e+00 a 0 HG2.8 HD2.8 265 1.848 3.534 1 T 1.097e+06 0.00e+00 a 0 HG3.8 HD3.8 266 1.879 3.608 1 T 2.960e+05 0.00e+00 a 0 HG3.8 HD2.8 267 1.823 3.603 1 T 5.173e+05 0.00e+00 a 0 HG3.8 HD2.8 268 1.851 3.606 1 T 2.723e+05 0.00e+00 a 0 HG3.8 HD2.8 269 1.835 2.453 1 T 1.468e+06 0.00e+00 a 0 HG3.8 HB2.8 270 1.954 2.458 1 T 1.458e+06 0.00e+00 a 0 HG2.8 HB2.8 273 2.036 2.462 1 T 3.960e+06 0.00e+00 a 0 HB3.8 HB2.8 274 2.066 2.464 1 T 2.607e+06 0.00e+00 a 0 HB3.8 HB2.8 275 4.321 2.699 1 T 1.521e+05 0.00e+00 a 0 - - 276 2.187 2.692 1 T 6.269e+06 0.00e+00 a 0 HB3.3 HB2.3 277 2.703 4.332 1 T 2.607e+05 0.00e+00 a 0 HB2.3 HG3.3 278 2.192 4.324 1 T 3.346e+05 0.00e+00 a 0 HB3.3 HG3.3 279 2.215 4.327 1 T 3.588e+05 0.00e+00 a 0 HB3.3 HG3.3 280 1.801 4.308 1 T 2.880e+05 0.00e+00 a 0 HB.7 HA.7 281 1.467 4.316 1 T 1.314e+05 0.00e+00 a 0 HG12.7 HA.7 282 1.070 4.313 1 T 2.176e+05 0.00e+00 a 0 HG13.7 HA.7 283 0.857 4.313 1 T 1.282e+06 0.00e+00 a 0 QG2.7 HA.7 283 0.857 4.313 1 T 1.282e+06 0.00e+00 a 0 QD1.7 HA.7 284 1.110 1.812 1 T 1.265e+05 0.00e+00 a 0 HG13.7 HB.7 285 0.878 1.811 1 T 8.495e+04 0.00e+00 a 0 QG2.7 HB.7 285 0.878 1.811 1 T 8.495e+04 0.00e+00 a 0 QD1.7 HB.7 286 0.830 1.810 1 T 8.360e+05 0.00e+00 a 0 QD1.7 HB.7 286 0.830 1.810 1 T 8.360e+05 0.00e+00 a 0 QG2.7 HB.7 287 1.471 1.808 1 T 1.977e+05 0.00e+00 a 0 HG12.7 HB.7 288 0.860 1.468 1 T 5.303e+06 0.00e+00 a 0 - - 289 0.873 1.070 1 T 1.470e+07 0.00e+00 a 0 - - 290 1.066 1.508 1 T 6.710e+05 0.00e+00 a 0 HG13.7 HG12.7 291 1.095 1.458 1 T 4.856e+05 0.00e+00 a 0 HG13.7 HG12.7 292 1.046 1.462 1 T 1.337e+06 0.00e+00 a 0 HG13.7 HG12.7 293 1.846 0.859 1 T 5.892e+05 0.00e+00 a 0 - - 294 1.768 0.854 1 T 2.610e+05 0.00e+00 a 0 - - 295 1.784 1.071 1 T 2.990e+05 0.00e+00 a 0 - - 296 3.772 0.857 1 T 1.745e+05 0.00e+00 a 0 HD2.9 - 297 3.722 0.856 1 T 1.136e+05 0.00e+00 a 0 HD3.9 - 298 3.538 0.857 1 T 1.279e+05 0.00e+00 a 0 HD3.8 - 299 3.605 0.858 1 T 9.571e+04 0.00e+00 a 0 HD2.8 - 300 2.453 0.859 1 T 1.411e+05 0.00e+00 a 0 HB2.8 - 301 1.931 0.860 1 T 1.388e+05 0.00e+00 a 0 HB3.2 - 302 0.855 2.464 1 T 1.111e+05 0.00e+00 a 0 - HB2.8 303 0.855 2.423 1 T 8.710e+04 0.00e+00 a 0 - - 304 0.852 3.538 1 T 1.866e+05 0.00e+00 a 0 - HD3.8 305 0.856 3.775 1 T 2.257e+05 0.00e+00 a 0 - HB3.6 306 0.855 4.484 1 T 1.457e+05 0.00e+00 a 0 - - 307 0.854 5.093 1 T 7.637e+05 0.00e+00 a 0 - HA.8 309 1.576 4.046 1 T 2.117e+05 0.00e+00 a 0 HB.10 HA.10 310 0.959 4.041 1 T 1.395e+05 0.00e+00 a 0 HG13.10 HA.10 311 0.744 4.041 1 T 2.416e+05 0.00e+00 a 0 QD1.10 HA.10 312 0.479 4.041 1 T 5.728e+05 0.00e+00 a 0 QG2.10 HA.10 313 0.485 1.550 1 T 1.133e+06 0.00e+00 a 0 - - 314 0.743 1.550 1 T 3.826e+05 0.00e+00 a 0 - - 315 0.939 1.549 1 T 9.503e+05 0.00e+00 a 0 - - 316 0.952 0.480 1 T 2.520e+05 0.00e+00 a 0 - - 317 0.962 1.251 1 T 6.112e+06 0.00e+00 a 0 - - 318 0.733 1.250 1 T 4.444e+06 0.00e+00 a 0 - - 319 0.478 1.247 1 T 3.437e+05 0.00e+00 a 0 - - 320 0.480 0.960 1 T 2.823e+05 0.00e+00 a 0 - - 321 0.751 0.953 1 T 1.224e+07 0.00e+00 a 0 - - 322 1.552 0.745 1 T 2.547e+05 0.00e+00 a 0 - - 323 1.253 1.550 1 T 1.994e+05 0.00e+00 a 0 - - 324 1.388 4.045 1 T 2.300e+05 0.00e+00 a 0 HB3.9 HA.9 325 1.359 4.040 1 T 2.675e+05 0.00e+00 a 0 HB3.9 HA.9 326 1.366 3.773 1 T 1.360e+05 0.00e+00 a 0 HB3.9 HD2.9 327 1.362 3.730 1 T 1.443e+05 0.00e+00 a 0 HB3.9 HD2.9 328 2.211 3.769 1 T 2.263e+05 0.00e+00 a 0 HB2.9 HD2.9 329 2.207 3.728 1 T 2.058e+05 0.00e+00 a 0 - - 330 2.135 3.770 1 T 2.689e+06 0.00e+00 a 0 HG2.9 HD2.9 330 2.135 3.770 1 T 2.689e+06 0.00e+00 a 0 HG3.9 HD2.9 331 2.051 3.720 1 T 3.537e+05 0.00e+00 a 0 HB3.8 HD3.9 332 2.217 4.045 1 T 5.597e+05 0.00e+00 a 0 HB2.9 HA.9 333 2.139 4.049 1 T 4.146e+05 0.00e+00 a 0 HG3.9 HA.9 333 2.139 4.049 1 T 4.146e+05 0.00e+00 a 0 HG2.9 HA.9 334 1.400 2.140 1 T 8.396e+05 0.00e+00 a 0 - - 335 1.339 2.140 1 T 2.221e+05 0.00e+00 a 0 - - 336 1.373 2.217 1 T 2.237e+06 0.00e+00 a 0 HB3.9 HB2.9 337 3.771 2.055 1 T 2.779e+05 0.00e+00 a 0 HD2.9 HB3.8 338 3.719 2.055 1 T 4.420e+05 0.00e+00 a 0 HD3.9 HB3.8 339 3.719 2.458 1 T 2.522e+05 0.00e+00 a 0 HD3.9 HB2.8 340 3.770 2.460 1 T 1.276e+05 0.00e+00 a 0 HD2.9 HB2.8 341 2.503 4.107 1 T 1.641e+05 0.00e+00 a 0 HB2.13 HD3.13 341 2.503 4.107 1 T 1.641e+05 0.00e+00 a 0 HB2.13 HD2.13 342 2.250 4.111 1 T 1.106e+06 0.00e+00 a 0 HG2.13 HD3.13 342 2.250 4.111 1 T 1.106e+06 0.00e+00 a 0 HG2.13 HD2.13 343 2.147 4.122 1 T 6.135e+05 0.00e+00 a 0 HG3.13 HD3.13 343 2.147 4.122 1 T 6.135e+05 0.00e+00 a 0 HG3.13 HD2.13 344 2.061 4.122 1 T 5.759e+05 0.00e+00 a 0 HB3.13 HD2.13 344 2.061 4.122 1 T 5.759e+05 0.00e+00 a 0 HB3.13 HD3.13 345 2.506 4.452 1 T 7.706e+05 0.00e+00 a 0 HB2.13 HA.13 346 2.248 4.453 1 T 1.082e+05 0.00e+00 a 0 HG2.13 HA.13 347 2.147 4.453 1 T 1.689e+05 0.00e+00 a 0 HG3.13 HA.13 348 2.061 4.454 1 T 4.570e+05 0.00e+00 a 0 - - 349 2.062 2.256 1 T 1.377e+06 0.00e+00 a 0 - - 350 2.260 2.501 1 T 9.354e+05 0.00e+00 a 0 HG2.13 HB2.13 351 2.148 2.493 1 T 6.578e+05 0.00e+00 a 0 HG3.13 HB2.13 352 2.059 2.502 1 T 3.521e+06 0.00e+00 a 0 - - 353 2.693 5.795 1 T 2.988e+05 0.00e+00 a 0 HB2.3 HA.3 354 2.217 5.795 1 T 4.636e+05 0.00e+00 a 0 HB3.3 HA.3 355 2.187 5.795 1 T 5.432e+05 0.00e+00 a 0 HB3.3 HA.3 356 1.366 5.791 1 T 1.686e+05 0.00e+00 a 0 QG2.4 HA.3 357 4.330 5.794 1 T 1.655e+05 0.00e+00 a 0 HG3.3 HA.3 358 2.694 4.580 1 T 6.312e+05 0.00e+00 a 0 HB2.3 HG2.3 359 2.217 4.575 1 T 2.974e+05 0.00e+00 a 0 HB3.3 HG2.3 360 2.184 4.576 1 T 4.069e+05 0.00e+00 a 0 HB3.3 HG2.3 361 1.731 4.553 1 T -9.330e+03 0.00e+00 a 0 - - 362 1.698 4.558 1 T 3.447e+04 0.00e+00 a 0 - - 363 1.541 4.557 1 T 1.080e+05 0.00e+00 a 0 HG2.5 HA.5 364 1.461 4.560 1 T 1.137e+05 0.00e+00 a 0 HG3.5 HA.5 365 1.369 4.555 1 T 2.152e+06 0.00e+00 a 0 QG2.4 HB.4 366 1.370 4.498 1 T 7.171e+05 0.00e+00 a 0 QG2.4 HA.4 367 3.864 4.081 1 T 2.812e+05 0.00e+00 a 0 - - 368 3.649 3.080 1 T 2.638e+05 0.00e+00 a 0 - - 369 3.066 3.640 1 T 2.252e+05 0.00e+00 a 0 - - 370 4.072 3.856 1 T 2.516e+05 0.00e+00 a 0 - - 371 2.772 2.951 1 T 2.823e+05 0.00e+00 a 0 - - 372 2.942 2.766 1 T 3.093e+05 0.00e+00 a 0 - - 373 4.111 2.996 1 T 1.481e+05 0.00e+00 a 0 HD3.13 HB3.12 373 4.111 2.996 1 T 1.481e+05 0.00e+00 a 0 HD2.13 HB3.12 374 3.774 4.315 1 T 3.519e+05 0.00e+00 a 0 HD2.9 HA.7 375 3.716 4.317 1 T 2.321e+05 0.00e+00 a 0 HD3.9 HA.7 376 4.329 5.457 1 T 1.468e+05 0.00e+00 a 0 HG3.3 HA.11 377 2.456 3.720 1 T 1.540e+05 0.00e+00 a 0 HB2.8 HD3.9 378 3.147 4.578 1 T 1.730e+05 0.00e+00 a 0 HB2.11 HG2.3 379 3.172 4.576 1 T 3.628e+05 0.00e+00 a 0 HB2.11 HG2.3 380 3.854 4.391 1 T 2.220e+05 0.00e+00 a 0 - - 381 1.439 4.604 1 T 8.019e+04 0.00e+00 a 0 - - 382 1.687 4.437 1 T 2.259e+05 0.00e+00 a 0 HG2.2 HA.2 383 1.650 4.436 1 T 2.179e+05 0.00e+00 a 0 HG3.2 HA.2 384 1.694 1.923 1 T 4.157e+06 0.00e+00 a 0 HG2.2 HB3.2 385 4.111 2.507 1 T 1.346e+05 0.00e+00 a 0 HD3.13 HB2.13 385 4.111 2.507 1 T 1.346e+05 0.00e+00 a 0 HD2.13 HB2.13 386 4.466 2.061 1 T 9.811e+04 0.00e+00 a 0 - - 387 4.040 1.252 1 T 1.451e+05 0.00e+00 a 0 HA.10 HG12.10 388 4.407 3.869 1 T 2.069e+05 0.00e+00 a 0 - - 389 3.218 2.074 1 T 1.299e+05 0.00e+00 a 0 HD3.2 HB2.2 389 3.218 2.074 1 T 1.299e+05 0.00e+00 a 0 HD2.2 HB2.2 390 3.229 2.047 1 T 1.269e+05 0.00e+00 a 0 HD2.2 HB2.2 390 3.229 2.047 1 T 1.269e+05 0.00e+00 a 0 HD3.2 HB2.2 391 3.203 2.048 1 T 1.375e+05 0.00e+00 a 0 HD3.2 HB2.2 391 3.203 2.048 1 T 1.375e+05 0.00e+00 a 0 HD2.2 HB2.2 ; 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 . . 30654 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30654 1 stop_ save_