data_30920 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30920 _Entry.Title ; NMR structure of native EpI ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-28 _Entry.Accession_date 2021-05-28 _Entry.Last_release_date 2021-06-04 _Entry.Original_release_date 2021-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Conibear A. C. . . 30920 2 K. Rosengren K. J. . . 30920 3 H. Lee H. S. . . 30920 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CC-C-C framework' . 30920 TOXIN . 30920 'alpha conotoxin' . 30920 'alpha4/7 pattern' . 30920 sulfotyrosine . 30920 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30920 spectral_peak_list 1 30920 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30920 '15N chemical shifts' 15 30920 '1H chemical shifts' 84 30920 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 . . 2021-11-05 . original BMRB . 30920 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7N24 'BMRB Entry Tracking System' 30920 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30920 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34671739 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Posttranslational modifications of alpha-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Med. Chem.' _Citation.Journal_name_full 'RSC medicinal chemistry' _Citation.Journal_volume 12 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2632-8682 _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 1574 _Citation.Page_last 1584 _Citation.Year 2021 _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 T. Ho T. . . . 30920 1 2 H. Lee H. S. . . 30920 1 3 S. Swaminathan S. . . . 30920 1 4 L. Goodwin L. . . . 30920 1 5 N. Rai N. . . . 30920 1 6 B. Ushay B. . . . 30920 1 7 R. Lewis R. J. . . 30920 1 8 K. Rosengren K. J. . . 30920 1 9 A. Conibear A. C. . . 30920 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30920 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin EpI' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30920 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 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 30920 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30920 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30920 _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 ; GCCSDPRCNMNNPDXCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1871.064 _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 . 30920 1 2 . CYS . 30920 1 3 . CYS . 30920 1 4 . SER . 30920 1 5 . ASP . 30920 1 6 . PRO . 30920 1 7 . ARG . 30920 1 8 . CYS . 30920 1 9 . ASN . 30920 1 10 . MET . 30920 1 11 . ASN . 30920 1 12 . ASN . 30920 1 13 . PRO . 30920 1 14 . ASP . 30920 1 15 . TYS . 30920 1 16 . CYS . 30920 1 17 . NH2 . 30920 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 30920 1 . CYS 2 2 30920 1 . CYS 3 3 30920 1 . SER 4 4 30920 1 . ASP 5 5 30920 1 . PRO 6 6 30920 1 . ARG 7 7 30920 1 . CYS 8 8 30920 1 . ASN 9 9 30920 1 . MET 10 10 30920 1 . ASN 11 11 30920 1 . ASN 12 12 30920 1 . PRO 13 13 30920 1 . ASP 14 14 30920 1 . TYS 15 15 30920 1 . CYS 16 16 30920 1 . NH2 17 17 30920 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30920 _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 . 88764 organism . 'Conus episcopatus' "Bishop's cone" . . Eukaryota Metazoa Conus episcopatus . . . . . . . . . . . . . 30920 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 30920 _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' . . . . . . . . . . . . . . . 'solid phase peptide synthesis' 30920 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TYS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYS _Chem_comp.Entry_ID 30920 _Chem_comp.ID TYS _Chem_comp.Provenance PDB _Chem_comp.Name O-SULFO-L-TYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TYS _Chem_comp.PDB_code TYS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces STY _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code TYS _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H11 N O6 S' _Chem_comp.Formula_weight 261.252 _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 . _Chem_comp.Processing_site EBI _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 CIQHWLTYGMYQQR-QMMMGPOBSA-N InChIKey InChI 1.03 30920 TYS InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 InChI InChI 1.03 30920 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30920 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.370 30920 TYS O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 SMILES ACDLabs 12.01 30920 TYS c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 30920 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30920 TYS 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 '(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30920 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 30920 TYS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 16.013 . 1.950 . -4.617 . -3.373 1.476 -0.740 1 . 30920 TYS CA CA CA CA . C . . S 0 . . . 1 N N . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 30920 TYS CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 30920 TYS CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 30920 TYS CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 30920 TYS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 30920 TYS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 30920 TYS CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 30920 TYS CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 30920 TYS OH OH OH OH . O . . N 0 . . . 1 N N . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 30920 TYS S S S S . S . . N 0 . . . 1 N N . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 30920 TYS O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 30920 TYS O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 30920 TYS O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 30920 TYS C C C C . C . . N 0 . . . 1 N N . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 30920 TYS O O O O . O . . N 0 . . . 1 N N . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 30920 TYS OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 30920 TYS H H H HN1 . H . . N 0 . . . 1 N N . . . . 16.765 . 2.034 . -5.270 . -3.941 1.710 -1.541 18 . 30920 TYS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N Y . . . . 15.490 . 1.122 . -4.817 . -3.600 2.063 0.048 19 . 30920 TYS HA HA HA HA . H . . N 0 . . . 1 N N . . . . 17.061 . 2.821 . -3.038 . -3.260 -0.555 -1.263 20 . 30920 TYS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 14.786 . 0.864 . -2.549 . -2.755 0.387 1.594 21 . 30920 TYS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 15.800 . 1.595 . -1.260 . -2.728 -1.315 1.072 22 . 30920 TYS HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 30920 TYS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 30920 TYS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 30920 TYS HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 30920 TYS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 10.813 . 8.313 . -0.621 . 4.487 -1.808 0.929 27 . 30920 TYS HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 30920 TYS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 30920 TYS 2 . SING N H N N 2 . 30920 TYS 3 . SING N HN2 N N 3 . 30920 TYS 4 . SING CA CB N N 4 . 30920 TYS 5 . SING CA C N N 5 . 30920 TYS 6 . SING CA HA N N 6 . 30920 TYS 7 . SING CB CG N N 7 . 30920 TYS 8 . SING CB HB2 N N 8 . 30920 TYS 9 . SING CB HB3 N N 9 . 30920 TYS 10 . DOUB CG CD1 Y N 10 . 30920 TYS 11 . SING CG CD2 Y N 11 . 30920 TYS 12 . SING CD1 CE1 Y N 12 . 30920 TYS 13 . SING CD1 HD1 N N 13 . 30920 TYS 14 . DOUB CD2 CE2 Y N 14 . 30920 TYS 15 . SING CD2 HD2 N N 15 . 30920 TYS 16 . DOUB CE1 CZ Y N 16 . 30920 TYS 17 . SING CE1 HE1 N N 17 . 30920 TYS 18 . SING CE2 CZ Y N 18 . 30920 TYS 19 . SING CE2 HE2 N N 19 . 30920 TYS 20 . SING CZ OH N N 20 . 30920 TYS 21 . SING OH S N N 21 . 30920 TYS 22 . DOUB S O1 N N 22 . 30920 TYS 23 . DOUB S O2 N N 23 . 30920 TYS 24 . SING S O3 N N 24 . 30920 TYS 25 . SING O3 HO3 N N 25 . 30920 TYS 26 . DOUB C O N N 26 . 30920 TYS 27 . SING C OXT N N 27 . 30920 TYS 28 . SING OXT HXT N N 28 . 30920 TYS stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30920 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30920 NH2 N SMILES ACDLabs 10.04 30920 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30920 NH2 [NH2] SMILES CACTVS 3.341 30920 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30920 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30920 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30920 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30920 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30920 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30920 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30920 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 30920 NH2 2 . SING N HN2 N N 2 . 30920 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30920 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL Alpha-conotoxin EpI, 10 uM DSS, 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 'Alpha-conotoxin EpI' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30920 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 30920 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 30920 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 5 . mM 30920 1 pH 6.0 . pH 30920 1 pressure 1 . atm 30920 1 temperature 298 . K 30920 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30920 _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 A. T. et.al.' . . 30920 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30920 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30920 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30920 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30920 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30920 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version v3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30920 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30920 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 30920 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30920 _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 . 700 . . . 30920 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 30920 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30920 1 2 '1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30920 1 3 '1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30920 1 4 '1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30920 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 30920 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; 1H calibrated on the DSS signal (1H at 0 ppm). 15N and 13C spectra were calibrated using a ratio of 0.251449530 for 13C and 0.101329118 for 15N. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 30920 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30920 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30920 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 30920 _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 '1H-1H TOCSY' . . . 30920 1 2 '1H-1H NOESY' . . . 30920 1 3 '1H-15N HSQC' . . . 30920 1 4 '1H-13C HSQC' . . . 30920 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 HA2 H 1 3.899 0.000 . . . . . A A 1 GLY HA2 . 30920 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.899 0.000 . . . . . A A 1 GLY HA3 . 30920 1 3 . 1 . 1 1 1 GLY CA C 13 43.623 0.000 . . . . . A A 1 GLY CA . 30920 1 4 . 1 . 1 2 2 CYS HA H 1 4.546 0.000 . . . . . A A 2 CYS HA . 30920 1 5 . 1 . 1 2 2 CYS HB2 H 1 2.849 0.009 . . . . . A A 2 CYS HB2 . 30920 1 6 . 1 . 1 2 2 CYS HB3 H 1 3.343 0.000 . . . . . A A 2 CYS HB3 . 30920 1 7 . 1 . 1 2 2 CYS CA C 13 58.469 0.000 . . . . . A A 2 CYS CA . 30920 1 8 . 1 . 1 2 2 CYS CB C 13 42.602 0.002 . . . . . A A 2 CYS CB . 30920 1 9 . 1 . 1 3 3 CYS H H 1 8.575 0.000 . . . . . A A 3 CYS H . 30920 1 10 . 1 . 1 3 3 CYS HA H 1 4.455 0.001 . . . . . A A 3 CYS HA . 30920 1 11 . 1 . 1 3 3 CYS HB2 H 1 2.759 0.004 . . . . . A A 3 CYS HB2 . 30920 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.238 0.009 . . . . . A A 3 CYS HB3 . 30920 1 13 . 1 . 1 3 3 CYS CA C 13 58.909 0.000 . . . . . A A 3 CYS CA . 30920 1 14 . 1 . 1 3 3 CYS CB C 13 38.836 0.001 . . . . . A A 3 CYS CB . 30920 1 15 . 1 . 1 3 3 CYS N N 15 112.432 0.000 . . . . . A A 3 CYS N . 30920 1 16 . 1 . 1 4 4 SER H H 1 7.971 0.000 . . . . . A A 4 SER H . 30920 1 17 . 1 . 1 4 4 SER HA H 1 4.447 0.000 . . . . . A A 4 SER HA . 30920 1 18 . 1 . 1 4 4 SER HB2 H 1 3.914 0.003 . . . . . A A 4 SER HB2 . 30920 1 19 . 1 . 1 4 4 SER HB3 H 1 4.010 0.004 . . . . . A A 4 SER HB3 . 30920 1 20 . 1 . 1 4 4 SER CA C 13 56.560 0.000 . . . . . A A 4 SER CA . 30920 1 21 . 1 . 1 4 4 SER CB C 13 63.346 0.019 . . . . . A A 4 SER CB . 30920 1 22 . 1 . 1 5 5 ASP H H 1 8.038 0.001 . . . . . A A 5 ASP H . 30920 1 23 . 1 . 1 5 5 ASP HA H 1 5.146 0.002 . . . . . A A 5 ASP HA . 30920 1 24 . 1 . 1 5 5 ASP HB2 H 1 2.644 0.008 . . . . . A A 5 ASP HB2 . 30920 1 25 . 1 . 1 5 5 ASP HB3 H 1 3.173 0.005 . . . . . A A 5 ASP HB3 . 30920 1 26 . 1 . 1 5 5 ASP CA C 13 50.539 0.000 . . . . . A A 5 ASP CA . 30920 1 27 . 1 . 1 5 5 ASP CB C 13 43.310 0.000 . . . . . A A 5 ASP CB . 30920 1 28 . 1 . 1 5 5 ASP N N 15 124.809 0.000 . . . . . A A 5 ASP N . 30920 1 29 . 1 . 1 6 6 PRO HA H 1 4.282 0.004 . . . . . A A 6 PRO HA . 30920 1 30 . 1 . 1 6 6 PRO HB2 H 1 1.970 0.006 . . . . . A A 6 PRO HB2 . 30920 1 31 . 1 . 1 6 6 PRO HB3 H 1 2.385 0.008 . . . . . A A 6 PRO HB3 . 30920 1 32 . 1 . 1 6 6 PRO HG2 H 1 2.082 0.006 . . . . . A A 6 PRO HG2 . 30920 1 33 . 1 . 1 6 6 PRO HG3 H 1 2.082 0.006 . . . . . A A 6 PRO HG3 . 30920 1 34 . 1 . 1 6 6 PRO HD2 H 1 3.928 0.003 . . . . . A A 6 PRO HD2 . 30920 1 35 . 1 . 1 6 6 PRO HD3 H 1 4.030 0.007 . . . . . A A 6 PRO HD3 . 30920 1 36 . 1 . 1 6 6 PRO CA C 13 65.219 0.000 . . . . . A A 6 PRO CA . 30920 1 37 . 1 . 1 6 6 PRO CB C 13 32.325 0.000 . . . . . A A 6 PRO CB . 30920 1 38 . 1 . 1 6 6 PRO CG C 13 27.357 0.000 . . . . . A A 6 PRO CG . 30920 1 39 . 1 . 1 6 6 PRO CD C 13 50.993 0.000 . . . . . A A 6 PRO CD . 30920 1 40 . 1 . 1 7 7 ARG H H 1 8.036 0.001 . . . . . A A 7 ARG H . 30920 1 41 . 1 . 1 7 7 ARG HA H 1 4.115 0.001 . . . . . A A 7 ARG HA . 30920 1 42 . 1 . 1 7 7 ARG HB2 H 1 1.850 0.014 . . . . . A A 7 ARG HB2 . 30920 1 43 . 1 . 1 7 7 ARG HB3 H 1 1.867 0.023 . . . . . A A 7 ARG HB3 . 30920 1 44 . 1 . 1 7 7 ARG HG2 H 1 1.613 0.014 . . . . . A A 7 ARG HG2 . 30920 1 45 . 1 . 1 7 7 ARG HG3 H 1 1.635 0.022 . . . . . A A 7 ARG HG3 . 30920 1 46 . 1 . 1 7 7 ARG HD2 H 1 3.191 0.008 . . . . . A A 7 ARG HD2 . 30920 1 47 . 1 . 1 7 7 ARG HD3 H 1 3.191 0.008 . . . . . A A 7 ARG HD3 . 30920 1 48 . 1 . 1 7 7 ARG CA C 13 57.979 0.000 . . . . . A A 7 ARG CA . 30920 1 49 . 1 . 1 7 7 ARG CB C 13 29.703 0.006 . . . . . A A 7 ARG CB . 30920 1 50 . 1 . 1 7 7 ARG CG C 13 27.075 0.000 . . . . . A A 7 ARG CG . 30920 1 51 . 1 . 1 7 7 ARG CD C 13 43.185 0.000 . . . . . A A 7 ARG CD . 30920 1 52 . 1 . 1 7 7 ARG N N 15 116.516 0.000 . . . . . A A 7 ARG N . 30920 1 53 . 1 . 1 8 8 CYS H H 1 8.027 0.002 . . . . . A A 8 CYS H . 30920 1 54 . 1 . 1 8 8 CYS HA H 1 4.241 0.003 . . . . . A A 8 CYS HA . 30920 1 55 . 1 . 1 8 8 CYS HB2 H 1 3.331 0.006 . . . . . A A 8 CYS HB2 . 30920 1 56 . 1 . 1 8 8 CYS HB3 H 1 4.038 0.021 . . . . . A A 8 CYS HB3 . 30920 1 57 . 1 . 1 8 8 CYS CA C 13 59.595 0.000 . . . . . A A 8 CYS CA . 30920 1 58 . 1 . 1 8 8 CYS CB C 13 41.557 0.025 . . . . . A A 8 CYS CB . 30920 1 59 . 1 . 1 8 8 CYS N N 15 120.352 0.000 . . . . . A A 8 CYS N . 30920 1 60 . 1 . 1 9 9 ASN H H 1 8.890 0.000 . . . . . A A 9 ASN H . 30920 1 61 . 1 . 1 9 9 ASN HA H 1 4.416 0.000 . . . . . A A 9 ASN HA . 30920 1 62 . 1 . 1 9 9 ASN HB2 H 1 2.841 0.001 . . . . . A A 9 ASN HB2 . 30920 1 63 . 1 . 1 9 9 ASN HB3 H 1 2.841 0.001 . . . . . A A 9 ASN HB3 . 30920 1 64 . 1 . 1 9 9 ASN HD21 H 1 7.774 0.000 . . . . . A A 9 ASN HD21 . 30920 1 65 . 1 . 1 9 9 ASN HD22 H 1 6.880 0.008 . . . . . A A 9 ASN HD22 . 30920 1 66 . 1 . 1 9 9 ASN CA C 13 56.360 0.000 . . . . . A A 9 ASN CA . 30920 1 67 . 1 . 1 9 9 ASN CB C 13 39.071 0.000 . . . . . A A 9 ASN CB . 30920 1 68 . 1 . 1 9 9 ASN N N 15 121.195 0.000 . . . . . A A 9 ASN N . 30920 1 69 . 1 . 1 9 9 ASN ND2 N 15 112.908 0.007 . . . . . A A 9 ASN ND2 . 30920 1 70 . 1 . 1 10 10 MET H H 1 7.704 0.001 . . . . . A A 10 MET H . 30920 1 71 . 1 . 1 10 10 MET HA H 1 4.172 0.003 . . . . . A A 10 MET HA . 30920 1 72 . 1 . 1 10 10 MET HB2 H 1 2.562 0.004 . . . . . A A 10 MET HB2 . 30920 1 73 . 1 . 1 10 10 MET HB3 H 1 2.562 0.004 . . . . . A A 10 MET HB3 . 30920 1 74 . 1 . 1 10 10 MET HG2 H 1 2.071 0.006 . . . . . A A 10 MET HG2 . 30920 1 75 . 1 . 1 10 10 MET HG3 H 1 2.071 0.006 . . . . . A A 10 MET HG3 . 30920 1 76 . 1 . 1 10 10 MET HE1 H 1 2.030 0.000 . . . . . A A 10 MET HE1 . 30920 1 77 . 1 . 1 10 10 MET HE2 H 1 2.030 0.000 . . . . . A A 10 MET HE2 . 30920 1 78 . 1 . 1 10 10 MET HE3 H 1 2.030 0.000 . . . . . A A 10 MET HE3 . 30920 1 79 . 1 . 1 10 10 MET CA C 13 57.306 0.000 . . . . . A A 10 MET CA . 30920 1 80 . 1 . 1 10 10 MET CB C 13 31.633 0.000 . . . . . A A 10 MET CB . 30920 1 81 . 1 . 1 10 10 MET CG C 13 32.399 0.000 . . . . . A A 10 MET CG . 30920 1 82 . 1 . 1 10 10 MET CE C 13 16.696 0.000 . . . . . A A 10 MET CE . 30920 1 83 . 1 . 1 10 10 MET N N 15 116.675 0.000 . . . . . A A 10 MET N . 30920 1 84 . 1 . 1 11 11 ASN H H 1 7.678 0.001 . . . . . A A 11 ASN H . 30920 1 85 . 1 . 1 11 11 ASN HA H 1 4.681 0.002 . . . . . A A 11 ASN HA . 30920 1 86 . 1 . 1 11 11 ASN HB2 H 1 2.791 0.007 . . . . . A A 11 ASN HB2 . 30920 1 87 . 1 . 1 11 11 ASN HB3 H 1 2.942 0.009 . . . . . A A 11 ASN HB3 . 30920 1 88 . 1 . 1 11 11 ASN HD21 H 1 7.496 0.000 . . . . . A A 11 ASN HD21 . 30920 1 89 . 1 . 1 11 11 ASN HD22 H 1 6.794 0.000 . . . . . A A 11 ASN HD22 . 30920 1 90 . 1 . 1 11 11 ASN CA C 13 53.449 0.000 . . . . . A A 11 ASN CA . 30920 1 91 . 1 . 1 11 11 ASN CB C 13 39.210 0.004 . . . . . A A 11 ASN CB . 30920 1 92 . 1 . 1 11 11 ASN N N 15 115.763 0.000 . . . . . A A 11 ASN N . 30920 1 93 . 1 . 1 11 11 ASN ND2 N 15 111.827 0.003 . . . . . A A 11 ASN ND2 . 30920 1 94 . 1 . 1 12 12 ASN H H 1 7.741 0.001 . . . . . A A 12 ASN H . 30920 1 95 . 1 . 1 12 12 ASN HA H 1 5.219 0.002 . . . . . A A 12 ASN HA . 30920 1 96 . 1 . 1 12 12 ASN HB2 H 1 2.754 0.001 . . . . . A A 12 ASN HB2 . 30920 1 97 . 1 . 1 12 12 ASN HB3 H 1 2.806 0.008 . . . . . A A 12 ASN HB3 . 30920 1 98 . 1 . 1 12 12 ASN HD21 H 1 7.893 0.000 . . . . . A A 12 ASN HD21 . 30920 1 99 . 1 . 1 12 12 ASN CA C 13 51.923 0.000 . . . . . A A 12 ASN CA . 30920 1 100 . 1 . 1 12 12 ASN CB C 13 40.065 0.018 . . . . . A A 12 ASN CB . 30920 1 101 . 1 . 1 12 12 ASN N N 15 118.742 0.000 . . . . . A A 12 ASN N . 30920 1 102 . 1 . 1 12 12 ASN ND2 N 15 117.361 0.000 . . . . . A A 12 ASN ND2 . 30920 1 103 . 1 . 1 13 13 PRO HA H 1 4.426 0.005 . . . . . A A 13 PRO HA . 30920 1 104 . 1 . 1 13 13 PRO HB2 H 1 1.972 0.006 . . . . . A A 13 PRO HB2 . 30920 1 105 . 1 . 1 13 13 PRO HB3 H 1 2.314 0.006 . . . . . A A 13 PRO HB3 . 30920 1 106 . 1 . 1 13 13 PRO HG2 H 1 2.044 0.004 . . . . . A A 13 PRO HG2 . 30920 1 107 . 1 . 1 13 13 PRO HG3 H 1 2.044 0.004 . . . . . A A 13 PRO HG3 . 30920 1 108 . 1 . 1 13 13 PRO HD2 H 1 3.547 0.010 . . . . . A A 13 PRO HD2 . 30920 1 109 . 1 . 1 13 13 PRO HD3 H 1 3.740 0.007 . . . . . A A 13 PRO HD3 . 30920 1 110 . 1 . 1 13 13 PRO CA C 13 64.960 0.000 . . . . . A A 13 PRO CA . 30920 1 111 . 1 . 1 13 13 PRO CB C 13 31.683 0.005 . . . . . A A 13 PRO CB . 30920 1 112 . 1 . 1 13 13 PRO CG C 13 27.426 0.000 . . . . . A A 13 PRO CG . 30920 1 113 . 1 . 1 13 13 PRO CD C 13 50.580 0.002 . . . . . A A 13 PRO CD . 30920 1 114 . 1 . 1 14 14 ASP H H 1 8.448 0.002 . . . . . A A 14 ASP H . 30920 1 115 . 1 . 1 14 14 ASP HA H 1 4.446 0.001 . . . . . A A 14 ASP HA . 30920 1 116 . 1 . 1 14 14 ASP HB2 H 1 2.635 0.002 . . . . . A A 14 ASP HB2 . 30920 1 117 . 1 . 1 14 14 ASP HB3 H 1 2.678 0.006 . . . . . A A 14 ASP HB3 . 30920 1 118 . 1 . 1 14 14 ASP CA C 13 56.399 0.000 . . . . . A A 14 ASP CA . 30920 1 119 . 1 . 1 14 14 ASP CB C 13 40.354 0.008 . . . . . A A 14 ASP CB . 30920 1 120 . 1 . 1 14 14 ASP N N 15 118.264 0.000 . . . . . A A 14 ASP N . 30920 1 121 . 1 . 1 15 15 TYS H H 1 7.807 0.002 . . . . . A A 15 TYS H . 30920 1 122 . 1 . 1 15 15 TYS N N 15 119.153 0.000 . . . . . A A 15 TYS N . 30920 1 123 . 1 . 1 15 15 TYS CA C 13 58.992 0.000 . . . . . A A 15 TYS CA . 30920 1 124 . 1 . 1 15 15 TYS CB C 13 39.725 0.000 . . . . . A A 15 TYS CB . 30920 1 125 . 1 . 1 15 15 TYS CD1 C 13 133.228 0.000 . . . . . A A 15 TYS CD1 . 30920 1 126 . 1 . 1 15 15 TYS CE1 C 13 124.131 0.000 . . . . . A A 15 TYS CE1 . 30920 1 127 . 1 . 1 15 15 TYS HA H 1 4.486 0.003 . . . . . A A 15 TYS HA . 30920 1 128 . 1 . 1 15 15 TYS HB2 H 1 3.016 0.006 . . . . . A A 15 TYS HB2 . 30920 1 129 . 1 . 1 15 15 TYS HB3 H 1 3.223 0.005 . . . . . A A 15 TYS HB3 . 30920 1 130 . 1 . 1 15 15 TYS HD2 H 1 7.228 0.000 . . . . . A A 15 TYS HD2 . 30920 1 131 . 1 . 1 15 15 TYS HE2 H 1 7.197 0.000 . . . . . A A 15 TYS HE2 . 30920 1 132 . 1 . 1 16 16 CYS H H 1 8.161 0.000 . . . . . A A 16 CYS H . 30920 1 133 . 1 . 1 16 16 CYS HA H 1 4.613 0.003 . . . . . A A 16 CYS HA . 30920 1 134 . 1 . 1 16 16 CYS HB2 H 1 2.770 0.004 . . . . . A A 16 CYS HB2 . 30920 1 135 . 1 . 1 16 16 CYS HB3 H 1 3.235 0.008 . . . . . A A 16 CYS HB3 . 30920 1 136 . 1 . 1 16 16 CYS CA C 13 53.989 0.000 . . . . . A A 16 CYS CA . 30920 1 137 . 1 . 1 16 16 CYS CB C 13 36.705 0.004 . . . . . A A 16 CYS CB . 30920 1 138 . 1 . 1 16 16 CYS N N 15 115.751 0.000 . . . . . A A 16 CYS N . 30920 1 139 . 1 . 1 17 17 NH2 N N 15 108.210 0.000 . . . . . A A 17 NH2 N . 30920 1 140 . 1 . 1 17 17 NH2 HN1 H 1 7.245 0.000 . . . . . A A 17 NH2 HN1 . 30920 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 30920 _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 '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 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 8.887 4.431 1 U 8.891088E+07 0.000000E+00 e 0 114 23 #VC 0.36318 #QU 0.254 #SUP 0.76 114 116 #VC 0.63682 #QU 0.682 #SUP 0.76 2 8.892 4.256 1 U 1.032245E+08 0.000000E+00 e 0 114 105 #QU 0.691 #SUP 0.69 3 8.892 4.023 1 U 7.493678E+07 0.000000E+00 e 0 114 107 #QU 0.691 #SUP 0.69 4 8.891 2.841 1 U 2.560069E+08 0.000000E+00 e 0 114 120 #QU 0.998 #SUP 1.00 5 8.891 8.015 1 U 1.504740E+08 0.000000E+00 e 0 114 103 #QU 0.731 #SUP 0.73 6 2.845 4.416 1 U 3.422828E+08 0.000000E+00 e 0 120 116 #QU 0.961 #SUP 0.96 7 8.582 4.459 1 U 4.891532E+07 0.000000E+00 e 0 21 23 #QU 0.862 #SUP 0.86 8 8.578 2.743 1 U 2.976235E+08 0.000000E+00 e 0 21 26 #QU 0.553 #SUP 0.55 9 8.578 2.831 1 U 7.787087E+07 0.000000E+00 e 0 21 15 #QU 0.582 #SUP 0.58 10 3.250 4.448 1 U 1.199047E+08 0.000000E+00 e 0 25 23 #QU 0.645 #SUP 0.65 11 2.776 4.450 1 U 6.684619E+08 0.000000E+00 e 0 26 23 #QU 0.466 #SUP 0.47 12 2.777 3.231 1 U 5.584898E+09 0.000000E+00 e 0 26 25 #VC 0.32294 #QU 0.411 #SUP 0.92 242 241 #VC 0.67706 #QU 0.862 #SUP 0.92 13 8.452 4.449 1 U 2.508742E+08 0.000000E+00 e 0 199 183 #VC 0.30322 #QU 0.412 #SUP 0.97 199 201 #VC 0.69678 #QU 0.947 #SUP 0.97 14 8.450 3.742 1 U 9.389818E+07 0.000000E+00 e 0 199 193 #QU 0.981 #SUP 0.98 15 8.450 2.641 1 U 4.393081E+08 0.000000E+00 e 0 199 204 #QU 0.871 #SUP 0.87 16 8.450 2.641 1 U 4.393040E+08 0.000000E+00 e 0 199 204 #QU 0.871 #SUP 0.87 17 8.450 2.037 1 U 1.980061E+08 0.000000E+00 e 0 199 191 #QU 0.904 #SUP 0.90 18 8.450 7.789 1 U 1.984017E+08 0.000000E+00 e 0 199 212 #QU 0.550 #SUP 0.55 19 2.637 4.449 1 U 5.436347E+08 0.000000E+00 e 0 204 201 #QU 0.976 #SUP 0.98 20 2.684 4.456 1 U 4.460795E+08 0.000000E+00 e 0 203 201 #QU 0.779 #SUP 0.78 21 8.161 4.634 1 U 3.185969E+08 0.000000E+00 e 0 237 239 #QU 0.494 #SUP 0.49 22 8.161 4.464 1 U 4.998840E+08 0.000000E+00 e 0 237 214 #QU 0.461 #SUP 0.46 23 8.161 4.467 1 U 3.935119E+08 0.000000E+00 e 0 237 214 #QU 0.561 #SUP 0.56 24 8.159 3.228 1 U 4.349714E+08 0.000000E+00 e 0 237 216 #VC 0.56502 #QU 0.901 #SUP 0.97 237 241 #VC 0.43498 #QU 0.704 #SUP 0.97 25 8.161 3.012 1 U 4.045555E+08 0.000000E+00 e 0 237 217 #QU 0.877 #SUP 0.88 26 8.159 2.768 1 U 1.047363E+09 0.000000E+00 e 0 237 242 #QU 0.598 #SUP 0.60 28 8.162 7.791 1 U 5.846359E+08 0.000000E+00 e 0 237 212 #QU 0.533 #SUP 0.53 29 2.655 3.175 1 U 3.345998E+10 0.000000E+00 e 0 49 48 #QU 0.734 #SUP 0.73 30 3.172 5.151 1 U 3.760595E+07 0.000000E+00 e 0 48 46 #QU 0.958 #SUP 0.96 31 2.656 5.127 1 U 7.374532E+06 0.000000E+00 e 0 49 46 #QU 0.392 #SUP 0.39 33 8.036 5.146 1 U 5.490966E+08 0.000000E+00 e 0 44 46 #QU 0.990 #SUP 0.99 34 8.033 4.545 1 U 8.295292E+07 0.000000E+00 e 0 44 12 #QU 0.701 #SUP 0.70 35 8.035 4.454 1 U 3.749941E+08 0.000000E+00 e 0 44 34 #QU 0.904 #SUP 0.90 36 8.033 4.258 1 U 6.661640E+08 0.000000E+00 e 0 103 105 #QU 0.576 #SUP 0.58 37 8.035 4.119 1 U 4.912142E+08 0.000000E+00 e 0 74 76 #VC 0.53929 #QU 0.972 #SUP 0.99 103 76 #VC 0.46071 #QU 0.801 #SUP 0.99 38 8.036 3.920 1 U 3.415273E+08 0.000000E+00 e 0 44 37 #VC 0.49588 #QU 0.670 #SUP 0.96 74 69 #VC 0.50412 #QU 0.883 #SUP 0.96 39 8.034 3.171 1 U 1.438496E+08 0.000000E+00 e 0 44 48 #VC 0.39216 #QU 0.955 #SUP 0.99 74 48 #VC 0.40411 #QU 0.547 #SUP 0.99 74 88 #VC 0.20373 #QU 0.488 #SUP 0.99 40 8.035 2.837 1 U 2.372155E+08 0.000000E+00 e 0 74 120 #VC 0.31891 #QU 0.302 #SUP 0.66 103 120 #VC 0.68109 #QU 0.515 #SUP 0.66 41 8.036 2.639 1 U 1.177748E+09 0.000000E+00 e 0 44 49 #QU 0.547 #SUP 0.55 42 8.035 2.067 1 U 2.128514E+08 0.000000E+00 e 0 74 66 #QU 0.686 #SUP 0.69 43 8.039 1.954 1 U 6.872252E+08 0.000000E+00 e 0 74 61 #QU 0.577 #SUP 0.58 44 8.035 1.838 1 U 1.494140E+09 0.000000E+00 e 0 74 79 #VC 0.62578 #QU 0.747 #SUP 0.83 103 79 #VC 0.37422 #QU 0.312 #SUP 0.83 45 8.035 1.641 1 U 3.809008E+08 0.000000E+00 e 0 74 82 #QU 0.835 #SUP 0.83 48 8.025 4.022 1 U 1.102221E+09 0.000000E+00 e 0 74 68 #QU 0.470 #SUP 0.47 49 8.026 4.252 1 U 5.465553E+08 0.000000E+00 e 0 103 105 #QU 0.822 #SUP 0.82 50 8.026 3.328 1 U 8.445430E+08 0.000000E+00 e 0 103 108 #QU 0.592 #SUP 0.59 52 1.838 4.117 1 U 6.435895E+08 0.000000E+00 e 0 79 76 #QU 0.693 #SUP 0.69 53 1.649 4.120 1 U 3.219534E+08 0.000000E+00 e 0 82 76 #QU 0.617 #SUP 0.62 54 1.607 4.119 1 U 2.088490E+08 0.000000E+00 e 0 83 76 #QU 0.891 #SUP 0.89 55 1.873 3.197 1 U 9.788942E+07 0.000000E+00 e 0 78 88 #QU 0.874 #SUP 0.87 56 1.840 3.191 1 U 3.264634E+08 0.000000E+00 e 0 79 88 #QU 0.779 #SUP 0.78 57 1.643 3.190 1 U 4.157691E+08 0.000000E+00 e 0 82 88 #QU 0.864 #SUP 0.86 58 1.599 3.193 1 U 2.716318E+08 0.000000E+00 e 0 83 88 #QU 0.609 #SUP 0.61 59 1.642 1.879 1 U 1.549797E+08 0.000000E+00 e 0 82 78 #QU 0.711 #SUP 0.71 61 7.894 5.222 1 U 3.566854E+07 0.000000E+00 e 0 176 168 #QU 0.983 #SUP 0.98 62 7.894 4.251 1 U 1.256688E+08 0.000000E+00 e 0 176 105 #QU 0.726 #SUP 0.73 63 7.894 2.938 1 U 7.784524E+07 0.000000E+00 e 0 176 154 #QU 0.519 #SUP 0.52 64 7.894 2.761 1 U 9.599804E+08 0.000000E+00 e 0 176 171 #QU 0.835 #SUP 0.84 65 3.023 4.494 1 U 1.003424E+08 0.000000E+00 e 0 217 214 #QU 0.799 #SUP 0.80 66 3.227 4.484 1 U 3.224114E+08 0.000000E+00 e 0 216 214 #QU 0.955 #SUP 0.95 67 3.024 3.225 1 U 2.684415E+09 0.000000E+00 e 0 217 216 #QU 0.847 #SUP 0.85 68 7.806 7.215 1 U 1.676717E+08 0.000000E+00 e 0 212 219 #QU 0.760 #SUP 0.76 69 7.808 4.475 1 U 3.524190E+08 0.000000E+00 e 0 212 214 #QU 0.822 #SUP 0.82 70 7.805 3.224 1 U 3.987268E+08 0.000000E+00 e 0 212 216 #QU 0.972 #SUP 0.97 71 7.808 3.012 1 U 4.275996E+08 0.000000E+00 e 0 212 217 #QU 0.953 #SUP 0.95 72 7.807 2.806 1 U 2.243155E+08 0.000000E+00 e 0 212 170 #QU 0.384 #SUP 0.38 73 7.810 2.646 1 U 2.608379E+08 0.000000E+00 e 0 212 204 #QU 0.661 #SUP 0.66 74 7.232 4.487 1 U 6.218717E+08 0.000000E+00 e 0 219 214 #QU 0.903 #SUP 0.90 75 7.198 4.489 1 U 1.277892E+08 0.000000E+00 e 0 220 214 #QU 0.960 #SUP 0.96 76 7.198 3.224 1 U 1.996223E+08 0.000000E+00 e 0 220 216 #QU 0.996 #SUP 1.00 77 7.238 3.226 1 U 5.304808E+08 0.000000E+00 e 0 219 216 #QU 0.768 #SUP 0.77 78 7.232 3.338 1 U 8.402098E+07 0.000000E+00 e 0 219 14 #QU 0.922 #SUP 0.92 79 7.201 3.340 1 U 1.368969E+08 0.000000E+00 e 0 220 14 #QU 0.947 #SUP 0.95 80 7.198 3.012 1 U 2.314749E+08 0.000000E+00 e 0 220 217 #QU 0.972 #SUP 0.97 81 7.235 3.012 1 U 7.422993E+08 0.000000E+00 e 0 219 217 #QU 0.862 #SUP 0.86 83 7.198 2.830 1 U 5.121626E+08 0.000000E+00 e 0 220 15 #QU 0.533 #SUP 0.53 84 7.227 2.833 1 U 2.376535E+08 0.000000E+00 e 0 219 15 #QU 0.642 #SUP 0.64 88 7.772 2.769 1 U 8.245840E+08 0.000000E+00 e 0 124 242 #QU 0.860 #SUP 0.86 89 7.775 2.845 1 U 3.586499E+08 0.000000E+00 e 0 124 120 #QU 0.972 #SUP 0.97 90 7.778 3.234 1 U 5.170671E+08 0.000000E+00 e 0 124 241 #QU 0.935 #SUP 0.93 91 7.779 4.458 1 U 1.451105E+08 0.000000E+00 e 0 124 23 #QU 0.831 #SUP 0.83 92 7.773 6.875 1 U 3.730955E+09 0.000000E+00 e 0 124 125 #QU 0.958 #SUP 0.96 93 6.889 4.453 1 U 1.088231E+08 0.000000E+00 e 0 125 23 #QU 0.811 #SUP 0.81 94 6.889 3.231 1 U 3.021817E+08 0.000000E+00 e 0 125 241 #QU 0.781 #SUP 0.78 95 6.891 2.844 1 U 3.211872E+08 0.000000E+00 e 0 125 120 #QU 0.728 #SUP 0.73 96 6.891 2.777 1 U 3.837103E+08 0.000000E+00 e 0 125 242 #QU 0.663 #SUP 0.66 97 2.768 5.214 1 U 1.766715E+09 0.000000E+00 e 0 171 168 #QU 0.535 #SUP 0.53 98 2.815 5.219 1 U 4.169439E+08 0.000000E+00 e 0 170 168 #QU 0.817 #SUP 0.82 99 3.755 5.220 1 U 8.980570E+08 0.000000E+00 e 0 193 168 #QU 0.569 #SUP 0.57 100 3.562 5.220 1 U 9.860914E+08 0.000000E+00 e 0 194 168 #QU 0.569 #SUP 0.57 101 2.748 2.798 1 U 2.776302E+10 0.000000E+00 e 0 171 170 #QU 0.825 #SUP 0.82 102 7.734 5.220 1 U 2.512266E+08 0.000000E+00 e 0 166 168 #QU 0.883 #SUP 0.88 103 7.740 4.698 1 U 4.520946E+08 0.000000E+00 e 0 166 152 #QU 0.623 #SUP 0.62 105 7.743 4.175 1 U 7.639962E+07 0.000000E+00 e 0 166 132 #QU 0.559 #SUP 0.56 106 7.739 3.739 1 U 8.303647E+07 0.000000E+00 e 0 166 193 #QU 0.988 #SUP 0.99 107 7.739 3.542 1 U 2.223974E+08 0.000000E+00 e 0 166 194 #QU 0.858 #SUP 0.86 108 7.737 2.959 1 U 1.023631E+08 0.000000E+00 e 0 166 154 #QU 0.605 #SUP 0.61 109 7.736 2.799 1 U 3.927071E+08 0.000000E+00 e 0 166 155 #VC 0.49400 #QU 0.749 #SUP 0.95 166 170 #VC 0.50600 #QU 0.803 #SUP 0.95 110 7.736 2.749 1 U 3.932502E+08 0.000000E+00 e 0 166 171 #QU 0.903 #SUP 0.90 111 2.056 2.551 1 U 3.785326E+08 0.000000E+00 e 0 140 136 #QU 0.469 #SUP 0.47 112 2.074 4.172 1 U 4.599709E+08 0.000000E+00 e 0 140 132 #QU 0.978 #SUP 0.98 113 2.580 4.167 1 U 1.597706E+08 0.000000E+00 e 0 136 132 #QU 0.427 #SUP 0.43 114 2.805 2.941 1 U 8.339406E+09 0.000000E+00 e 0 155 154 #QU 0.612 #SUP 0.61 115 2.958 4.690 1 U 8.363529E+06 0.000000E+00 e 0 154 152 #QU 0.463 #SUP 0.46 116 2.801 4.697 1 U 4.793328E+08 0.000000E+00 e 0 155 152 #QU 0.517 #SUP 0.52 118 7.676 4.694 1 U 2.034724E+08 0.000000E+00 e 0 150 152 #QU 0.755 #SUP 0.76 119 7.678 4.176 1 U 2.921892E+08 0.000000E+00 e 0 150 132 #QU 0.975 #SUP 0.97 120 7.676 2.940 1 U 1.360151E+08 0.000000E+00 e 0 150 154 #QU 0.984 #SUP 0.98 121 7.678 2.782 1 U 3.913999E+08 0.000000E+00 e 0 150 155 #QU 0.776 #SUP 0.78 122 7.678 2.053 1 U 1.822991E+08 0.000000E+00 e 0 150 140 #QU 0.516 #SUP 0.52 123 7.704 2.068 1 U 5.966258E+08 0.000000E+00 e 0 130 140 #QU 0.511 #SUP 0.51 124 7.706 2.563 1 U 1.153773E+08 0.000000E+00 e 0 130 136 #QU 0.988 #SUP 0.99 125 7.704 2.836 1 U 4.862401E+08 0.000000E+00 e 0 130 120 #QU 0.813 #SUP 0.81 126 7.702 4.176 1 U 2.873650E+08 0.000000E+00 e 0 130 132 #QU 0.965 #SUP 0.97 127 7.704 4.426 1 U 1.471639E+08 0.000000E+00 e 0 130 116 #QU 0.852 #SUP 0.85 128 7.494 6.779 1 U 4.506715E+09 0.000000E+00 e 0 160 161 #QU 0.691 #SUP 0.69 129 7.500 2.938 1 U 6.739213E+07 0.000000E+00 e 0 160 154 #QU 0.937 #SUP 0.94 130 7.497 2.783 1 U 1.730671E+08 0.000000E+00 e 0 160 155 #QU 0.900 #SUP 0.90 131 6.799 2.783 1 U 1.686616E+08 0.000000E+00 e 0 161 155 #QU 0.848 #SUP 0.85 132 6.792 2.936 1 U 8.277499E+07 0.000000E+00 e 0 161 154 #QU 0.935 #SUP 0.93 136 7.302 4.626 1 U 7.016934E+07 0.000000E+00 e 0 243 239 #QU 0.755 #SUP 0.76 137 7.302 4.442 1 U 5.714099E+07 0.000000E+00 e 0 243 201 #QU 0.778 #SUP 0.78 141 7.304 3.229 1 U 4.619104E+07 0.000000E+00 e 0 243 241 #QU 0.944 #SUP 0.94 142 7.301 2.770 1 U 5.845951E+07 0.000000E+00 e 0 243 242 #QU 0.978 #SUP 0.98 143 4.016 4.454 1 U 4.749337E+08 0.000000E+00 e 0 36 34 #QU 0.845 #SUP 0.85 144 3.919 4.457 1 U 4.639801E+08 0.000000E+00 e 0 37 34 #QU 0.801 #SUP 0.80 145 1.966 2.376 1 U 2.370099E+09 0.000000E+00 e 0 61 60 #QU 0.844 #SUP 0.84 146 2.087 2.391 1 U 1.823286E+08 0.000000E+00 e 0 66 60 #QU 0.887 #SUP 0.89 147 1.978 3.921 1 U 3.421231E+08 0.000000E+00 e 0 61 69 #QU 0.788 #SUP 0.79 148 1.982 4.025 1 U 1.295788E+08 0.000000E+00 e 0 61 68 #QU 0.670 #SUP 0.67 149 2.083 3.920 1 U 5.898177E+08 0.000000E+00 e 0 66 69 #QU 0.900 #SUP 0.90 150 2.089 4.026 1 U 6.277558E+08 0.000000E+00 e 0 66 68 #QU 0.862 #SUP 0.86 151 2.400 3.923 1 U 1.087577E+08 0.000000E+00 e 0 60 69 #QU 0.547 #SUP 0.55 152 2.393 4.026 1 U 1.748519E+08 0.000000E+00 e 0 60 68 #QU 0.831 #SUP 0.83 153 2.393 4.292 1 U 9.726313E+08 0.000000E+00 e 0 60 58 #QU 0.726 #SUP 0.73 154 2.094 4.293 1 U 1.600112E+08 0.000000E+00 e 0 66 58 #QU 0.575 #SUP 0.57 155 1.980 4.292 1 U 5.371330E+08 0.000000E+00 e 0 61 58 #QU 0.664 #SUP 0.66 156 4.039 4.259 1 U 5.432294E+08 0.000000E+00 e 0 107 105 #QU 0.594 #SUP 0.59 157 3.932 4.283 1 U 4.887475E+07 0.000000E+00 e 0 69 58 #QU 0.959 #SUP 0.96 158 3.934 4.015 1 U 1.531097E+10 0.000000E+00 e 0 69 68 #QU 0.638 #SUP 0.64 159 1.966 2.298 1 U 1.294790E+10 0.000000E+00 e 0 186 185 #QU 0.607 #SUP 0.61 161 1.966 2.046 1 U 7.422772E+09 0.000000E+00 e 0 186 191 #QU 0.908 #SUP 0.91 162 2.323 3.543 1 U 1.963213E+08 0.000000E+00 e 0 185 194 #QU 0.796 #SUP 0.80 163 2.324 3.739 1 U 7.384392E+07 0.000000E+00 e 0 185 193 #QU 0.778 #SUP 0.78 164 2.048 3.740 1 U 5.709776E+08 0.000000E+00 e 0 191 193 #QU 0.961 #SUP 0.96 165 2.048 3.542 1 U 9.470954E+08 0.000000E+00 e 0 191 194 #QU 0.923 #SUP 0.92 166 1.972 3.542 1 U 1.348011E+08 0.000000E+00 e 0 186 194 #QU 0.961 #SUP 0.96 167 1.972 3.744 1 U 3.518881E+08 0.000000E+00 e 0 186 193 #QU 0.975 #SUP 0.97 168 1.972 4.439 1 U 3.039233E+08 0.000000E+00 e 0 186 183 #QU 0.763 #SUP 0.76 169 2.051 4.427 1 U 2.065778E+08 0.000000E+00 e 0 191 183 #VC 0.65188 #QU 0.883 #SUP 0.93 191 201 #VC 0.34812 #QU 0.401 #SUP 0.93 170 2.318 4.433 1 U 4.977391E+08 0.000000E+00 e 0 185 183 #QU 0.888 #SUP 0.89 171 2.772 3.737 1 U 2.419012E+08 0.000000E+00 e 0 171 193 #QU 0.431 #SUP 0.43 172 2.770 3.544 1 U 1.699771E+08 0.000000E+00 e 0 171 194 #QU 0.520 #SUP 0.52 173 2.822 3.539 1 U 6.900651E+07 0.000000E+00 e 0 170 194 #QU 0.476 #SUP 0.48 174 2.820 3.741 1 U 9.834410E+07 0.000000E+00 e 0 170 193 #QU 0.612 #SUP 0.61 175 3.562 3.740 1 U 6.310173E+09 0.000000E+00 e 0 194 193 #QU 0.570 #SUP 0.57 176 3.562 4.435 1 U 1.656648E+08 0.000000E+00 e 0 194 183 #QU 0.501 #SUP 0.50 177 3.753 4.439 1 U 1.014123E+08 0.000000E+00 e 0 193 183 #QU 0.500 #SUP 0.50 178 3.937 5.144 1 U 1.418444E+09 0.000000E+00 e 0 69 46 #QU 0.811 #SUP 0.81 179 4.042 5.144 1 U 1.666802E+09 0.000000E+00 e 0 68 46 #QU 0.693 #SUP 0.69 180 8.033 3.171 1 U 1.069102E+09 0.000000E+00 e 0 74 48 #QU 0.278 #SUP 0.28 181 3.189 4.025 1 U 2.721607E+08 0.000000E+00 e 0 48 68 #QU 0.354 #SUP 0.35 182 3.188 4.548 1 U 7.152657E+07 0.000000E+00 e 0 48 12 #QU 0.528 #SUP 0.53 183 3.343 4.019 1 U 1.219449E+09 0.000000E+00 e 0 108 107 #QU 0.392 #SUP 0.39 184 3.343 4.252 1 U 8.083512E+08 0.000000E+00 e 0 108 105 #QU 0.575 #SUP 0.57 185 3.245 4.627 1 U 2.397605E+05 0.000000E+00 e 0 241 239 #QU 0.569 #SUP 0.57 186 3.355 4.548 1 U 7.276066E+08 0.000000E+00 e 0 14 12 #QU 0.693 #SUP 0.69 188 2.947 4.251 1 U 1.172174E+08 0.000000E+00 e 0 154 105 #QU 0.793 #SUP 0.79 189 2.655 4.019 1 U 2.831015E+07 0.000000E+00 e 0 49 36 #VC 0.44431 #QU 0.393 #SUP 0.76 49 68 #VC 0.55569 #QU 0.609 #SUP 0.76 190 2.652 3.335 1 U 1.887300E+07 0.000000E+00 e 0 49 14 #QU 0.444 #SUP 0.44 191 2.650 3.921 1 U 2.043304E+07 0.000000E+00 e 0 49 37 #VC 0.42857 #QU 0.546 #SUP 0.93 49 69 #VC 0.57143 #QU 0.845 #SUP 0.93 192 2.850 3.340 1 U 3.027469E+09 0.000000E+00 e 0 15 14 #QU 0.983 #SUP 0.98 193 2.775 4.618 1 U 3.043720E+08 0.000000E+00 e 0 242 239 #QU 0.903 #SUP 0.90 194 8.451 1.971 1 U 2.407142E+08 0.000000E+00 e 0 199 186 #QU 0.974 #SUP 0.97 195 8.890 3.328 1 U 2.544341E+07 0.000000E+00 e 0 114 108 #QU 0.986 #SUP 0.99 197 8.892 7.680 1 U 5.515167E+07 0.000000E+00 e 0 114 130 #VC 0.28594 #QU 0.394 #SUP 0.78 114 150 #VC 0.71406 #QU 0.641 #SUP 0.78 199 2.843 4.291 1 U 4.238662E+08 0.000000E+00 e 0 120 58 #QU 0.330 #SUP 0.33 200 2.842 4.176 1 U 1.194820E+07 0.000000E+00 e 0 120 132 #QU 0.936 #SUP 0.94 202 8.572 3.332 1 U 3.218917E+07 0.000000E+00 e 0 21 14 #VC 0.45215 #QU 0.806 #SUP 0.94 21 108 #VC 0.54785 #QU 0.700 #SUP 0.94 203 8.574 3.232 1 U 3.158200E+07 0.000000E+00 e 0 21 25 #QU 0.942 #SUP 0.94 204 8.577 4.547 1 U 4.433978E+07 0.000000E+00 e 0 21 12 #QU 0.988 #SUP 0.99 206 7.200 2.747 1 U 1.961563E+08 0.000000E+00 e 0 220 171 #QU 0.638 #SUP 0.64 207 7.231 2.753 1 U 1.973862E+08 0.000000E+00 e 0 219 171 #QU 0.687 #SUP 0.69 208 4.035 4.454 1 U 2.055967E+08 0.000000E+00 e 0 107 23 #QU 0.439 #SUP 0.44 210 2.851 4.451 1 U 8.288362E+08 0.000000E+00 e 0 120 23 #QU 0.597 #SUP 0.60 211 8.446 2.300 1 U 3.185519E+07 0.000000E+00 e 0 199 185 #QU 0.724 #SUP 0.72 212 8.450 2.680 1 U 2.909616E+08 0.000000E+00 e 0 199 203 #QU 0.967 #SUP 0.97 213 8.448 2.783 1 U 4.494559E+07 0.000000E+00 e 0 199 170 #QU 0.407 #SUP 0.41 214 8.451 3.545 1 U 3.741631E+07 0.000000E+00 e 0 199 194 #QU 0.972 #SUP 0.97 215 8.453 5.218 1 U 4.355012E+07 0.000000E+00 e 0 199 168 #QU 0.936 #SUP 0.94 216 7.241 4.453 1 U 2.705364E+08 0.000000E+00 e 0 244 201 #QU 0.534 #SUP 0.53 219 2.652 4.543 1 U 7.370374E+06 0.000000E+00 e 0 49 12 #QU 0.826 #SUP 0.83 220 8.163 7.306 1 U 7.908689E+07 0.000000E+00 e 0 237 243 #QU 0.984 #SUP 0.98 221 7.240 4.626 1 U 6.644549E+07 0.000000E+00 e 0 244 239 #QU 0.717 #SUP 0.72 223 8.034 2.775 1 U 1.345288E+08 0.000000E+00 e 0 103 155 #QU 0.575 #SUP 0.58 224 8.037 2.372 1 U 4.924010E+07 0.000000E+00 e 0 74 60 #QU 0.761 #SUP 0.76 225 8.038 6.775 1 U 5.297958E+07 0.000000E+00 e 0 103 161 #QU 0.391 #SUP 0.39 228 3.170 3.923 1 U 5.685935E+06 0.000000E+00 e 0 48 69 #QU 0.939 #SUP 0.94 231 7.896 3.338 1 U 2.083903E+07 0.000000E+00 e 0 176 108 #QU 0.885 #SUP 0.89 232 7.897 4.029 1 U 2.448080E+07 0.000000E+00 e 0 176 107 #QU 0.823 #SUP 0.82 236 3.017 3.338 1 U 2.476160E+08 0.000000E+00 e 0 217 14 #QU 0.915 #SUP 0.91 238 2.848 4.027 1 U 2.383934E+07 0.000000E+00 e 0 120 107 #QU 0.637 #SUP 0.64 239 2.784 4.021 1 U 1.577059E+07 0.000000E+00 e 0 155 107 #QU 0.551 #SUP 0.55 241 2.779 4.249 1 U 5.983762E+07 0.000000E+00 e 0 155 105 #QU 0.627 #SUP 0.63 242 2.804 4.247 1 U 9.176682E+07 0.000000E+00 e 0 155 105 #VC 0.39831 #QU 0.596 #SUP 0.88 170 105 #VC 0.60169 #QU 0.694 #SUP 0.88 243 2.802 4.025 1 U 2.364845E+07 0.000000E+00 e 0 155 107 #VC 0.43475 #QU 0.533 #SUP 0.82 170 107 #VC 0.56525 #QU 0.609 #SUP 0.82 244 7.701 4.114 1 U 1.163585E+08 0.000000E+00 e 0 130 76 #QU 0.623 #SUP 0.62 245 6.796 3.199 1 U 2.258674E+07 0.000000E+00 e 0 161 88 #QU 0.892 #SUP 0.89 246 6.796 1.871 1 U 1.865383E+07 0.000000E+00 e 0 161 78 #VC 0.66374 #QU 0.963 #SUP 0.98 161 79 #VC 0.33626 #QU 0.488 #SUP 0.98 247 6.796 1.648 1 U 2.850953E+07 0.000000E+00 e 0 161 82 #QU 0.755 #SUP 0.76 248 6.796 1.597 1 U 6.235849E+07 0.000000E+00 e 0 161 83 #QU 0.654 #SUP 0.65 249 7.500 1.642 1 U 2.842577E+07 0.000000E+00 e 0 160 82 #QU 0.888 #SUP 0.89 250 7.500 1.596 1 U 7.440036E+07 0.000000E+00 e 0 160 83 #QU 0.595 #SUP 0.60 251 8.036 1.595 1 U 2.785054E+08 0.000000E+00 e 0 74 83 #QU 0.573 #SUP 0.57 253 2.581 4.119 1 U 1.171631E+08 0.000000E+00 e 0 136 76 #QU 0.251 #SUP 0.25 254 1.879 4.112 1 U 3.966464E+08 0.000000E+00 e 0 78 76 #QU 0.723 #SUP 0.72 255 7.961 4.454 1 U 3.954063E+07 0.000000E+00 e 0 32 23 #VC 0.51919 #QU 0.778 #SUP 0.94 32 34 #VC 0.48081 #QU 0.720 #SUP 0.94 257 6.796 4.018 1 U 2.316962E+07 0.000000E+00 e 0 161 107 #QU 0.498 #SUP 0.50 262 7.809 5.222 1 U 2.706651E+07 0.000000E+00 e 0 212 168 #QU 0.945 #SUP 0.94 263 7.222 3.225 1 U 8.789998E+07 0.000000E+00 e 0 219 216 #QU 0.908 #SUP 0.91 264 2.846 3.009 1 U 3.050026E+08 0.000000E+00 e 0 15 217 #QU 0.892 #SUP 0.89 266 7.705 4.281 1 U 5.408193E+07 0.000000E+00 e 0 130 58 #QU 0.764 #SUP 0.76 267 7.735 2.577 1 U 3.685129E+07 0.000000E+00 e 0 166 136 #QU 0.506 #SUP 0.51 268 7.676 4.248 1 U 5.457507E+07 0.000000E+00 e 0 150 105 #QU 0.839 #SUP 0.84 269 7.676 7.493 1 U 8.589848E+07 0.000000E+00 e 0 150 160 #QU 0.908 #SUP 0.91 271 3.561 4.691 1 U 6.540682E+07 0.000000E+00 e 0 194 152 #QU 0.332 #SUP 0.33 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 9.9972 ppm . . . 4.695 . . 30920 1 2 . . H 1 H . 'not observed' 9.9972 ppm . . . 4.695 . . 30920 1 stop_ save_