data_30917 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30917 _Entry.Title ; NMR structure of AnIB-OH ; _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. . . 30917 2 K. Rosengren K. J. . . 30917 3 H. Lee H. S. . . 30917 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CC-C-C framework' . 30917 TOXIN . 30917 alpha-conotoxin . 30917 'alpha4/7 pattern' . 30917 sulfotyrosine . 30917 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30917 spectral_peak_list 1 30917 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 30917 '15N chemical shifts' 17 30917 '1H chemical shifts' 83 30917 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 . 30917 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7N21 'BMRB Entry Tracking System' 30917 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30917 _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. . . . 30917 1 2 H. Lee H. S. . . 30917 1 3 S. Swaminathan S. . . . 30917 1 4 L. Goodwin L. . . . 30917 1 5 N. Rai N. . . . 30917 1 6 B. Ushay B. . . . 30917 1 7 R. Lewis R. J. . . 30917 1 8 K. Rosengren K. J. . . 30917 1 9 A. Conibear A. C. . . 30917 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30917 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin AnIB' _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 . . . . . . 30917 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 3 3 SG . 1 . 1 CYS 9 9 SG . . . . . . . . . . . . 30917 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 30917 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30917 _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 ; GGCCSHPACAANNQDXC ; _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 1794.922 _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 . 30917 1 2 . GLY . 30917 1 3 . CYS . 30917 1 4 . CYS . 30917 1 5 . SER . 30917 1 6 . HIS . 30917 1 7 . PRO . 30917 1 8 . ALA . 30917 1 9 . CYS . 30917 1 10 . ALA . 30917 1 11 . ALA . 30917 1 12 . ASN . 30917 1 13 . ASN . 30917 1 14 . GLN . 30917 1 15 . ASP . 30917 1 16 . TYS . 30917 1 17 . CYS . 30917 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 30917 1 . GLY 2 2 30917 1 . CYS 3 3 30917 1 . CYS 4 4 30917 1 . SER 5 5 30917 1 . HIS 6 6 30917 1 . PRO 7 7 30917 1 . ALA 8 8 30917 1 . CYS 9 9 30917 1 . ALA 10 10 30917 1 . ALA 11 11 30917 1 . ASN 12 12 30917 1 . ASN 13 13 30917 1 . GLN 14 14 30917 1 . ASP 15 15 30917 1 . TYS 16 16 30917 1 . CYS 17 17 30917 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 30917 _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 . 101285 organism . 'Conus anemone' 'Anemone cone' . . Eukaryota Metazoa Conus anemone . . . . . . . . . . . . . 30917 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 30917 _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' 30917 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 30917 _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 30917 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 30917 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30917 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.370 30917 TYS O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 SMILES ACDLabs 12.01 30917 TYS c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 30917 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30917 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 30917 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 30917 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 . 30917 TYS CA CA CA CA . C . . S 0 . . . 1 N N . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 30917 TYS CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 30917 TYS CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 30917 TYS CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 30917 TYS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 30917 TYS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 30917 TYS CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 30917 TYS CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 30917 TYS OH OH OH OH . O . . N 0 . . . 1 N N . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 30917 TYS S S S S . S . . N 0 . . . 1 N N . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 30917 TYS O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 30917 TYS O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 30917 TYS O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 30917 TYS C C C C . C . . N 0 . . . 1 N N . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 30917 TYS O O O O . O . . N 0 . . . 1 N N . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 30917 TYS OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 30917 TYS H H H HN1 . H . . N 0 . . . 1 N N . . . . 16.765 . 2.034 . -5.270 . -3.941 1.710 -1.541 18 . 30917 TYS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N Y . . . . 15.490 . 1.122 . -4.817 . -3.600 2.063 0.048 19 . 30917 TYS HA HA HA HA . H . . N 0 . . . 1 N N . . . . 17.061 . 2.821 . -3.038 . -3.260 -0.555 -1.263 20 . 30917 TYS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 14.786 . 0.864 . -2.549 . -2.755 0.387 1.594 21 . 30917 TYS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 15.800 . 1.595 . -1.260 . -2.728 -1.315 1.072 22 . 30917 TYS HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 30917 TYS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 30917 TYS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 30917 TYS HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 30917 TYS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 10.813 . 8.313 . -0.621 . 4.487 -1.808 0.929 27 . 30917 TYS HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 30917 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 . 30917 TYS 2 . SING N H N N 2 . 30917 TYS 3 . SING N HN2 N N 3 . 30917 TYS 4 . SING CA CB N N 4 . 30917 TYS 5 . SING CA C N N 5 . 30917 TYS 6 . SING CA HA N N 6 . 30917 TYS 7 . SING CB CG N N 7 . 30917 TYS 8 . SING CB HB2 N N 8 . 30917 TYS 9 . SING CB HB3 N N 9 . 30917 TYS 10 . DOUB CG CD1 Y N 10 . 30917 TYS 11 . SING CG CD2 Y N 11 . 30917 TYS 12 . SING CD1 CE1 Y N 12 . 30917 TYS 13 . SING CD1 HD1 N N 13 . 30917 TYS 14 . DOUB CD2 CE2 Y N 14 . 30917 TYS 15 . SING CD2 HD2 N N 15 . 30917 TYS 16 . DOUB CE1 CZ Y N 16 . 30917 TYS 17 . SING CE1 HE1 N N 17 . 30917 TYS 18 . SING CE2 CZ Y N 18 . 30917 TYS 19 . SING CE2 HE2 N N 19 . 30917 TYS 20 . SING CZ OH N N 20 . 30917 TYS 21 . SING OH S N N 21 . 30917 TYS 22 . DOUB S O1 N N 22 . 30917 TYS 23 . DOUB S O2 N N 23 . 30917 TYS 24 . SING S O3 N N 24 . 30917 TYS 25 . SING O3 HO3 N N 25 . 30917 TYS 26 . DOUB C O N N 26 . 30917 TYS 27 . SING C OXT N N 27 . 30917 TYS 28 . SING OXT HXT N N 28 . 30917 TYS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30917 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL Alpha-conotoxin AnIB-OH, 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 AnIB-OH' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30917 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 30917 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 30917 _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 30917 1 pH 3.0 . pH 30917 1 pressure 1 . atm 30917 1 temperature 298 . K 30917 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30917 _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.' . . 30917 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30917 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30917 _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' . . 30917 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30917 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30917 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30917 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30917 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 30917 _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 30917 _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 . . . 30917 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 30917 _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 . . . . . . . . . . . . . . . . . 30917 1 2 '1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30917 1 3 '1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30917 1 4 '1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30917 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 30917 _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 . . . . . 30917 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30917 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30917 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 30917 _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' . . . 30917 1 2 '1H-1H NOESY' . . . 30917 1 3 '1H-15N HSQC' . . . 30917 1 4 '1H-13C HSQC' . . . 30917 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 8.610 0.000 . . . . . A A 1 GLY H1 . 30917 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.905 0.000 . . . . . A A 1 GLY HA2 . 30917 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.905 0.000 . . . . . A A 1 GLY HA3 . 30917 1 4 . 1 . 1 1 1 GLY CA C 13 43.395 0.000 . . . . . A A 1 GLY CA . 30917 1 5 . 1 . 1 2 2 GLY HA2 H 1 4.123 0.000 . . . . . A A 2 GLY HA2 . 30917 1 6 . 1 . 1 2 2 GLY HA3 H 1 4.073 0.000 . . . . . A A 2 GLY HA3 . 30917 1 7 . 1 . 1 2 2 GLY CA C 13 45.291 0.000 . . . . . A A 2 GLY CA . 30917 1 8 . 1 . 1 2 2 GLY N N 15 108.274 0.000 . . . . . A A 2 GLY N . 30917 1 9 . 1 . 1 3 3 CYS H H 1 8.643 0.000 . . . . . A A 3 CYS H . 30917 1 10 . 1 . 1 3 3 CYS HA H 1 4.638 0.000 . . . . . A A 3 CYS HA . 30917 1 11 . 1 . 1 3 3 CYS HB2 H 1 3.017 0.003 . . . . . A A 3 CYS HB2 . 30917 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.328 0.008 . . . . . A A 3 CYS HB3 . 30917 1 13 . 1 . 1 3 3 CYS CB C 13 41.898 0.000 . . . . . A A 3 CYS CB . 30917 1 14 . 1 . 1 3 3 CYS N N 15 120.105 0.000 . . . . . A A 3 CYS N . 30917 1 15 . 1 . 1 4 4 CYS H H 1 8.660 0.000 . . . . . A A 4 CYS H . 30917 1 16 . 1 . 1 4 4 CYS HA H 1 4.446 0.004 . . . . . A A 4 CYS HA . 30917 1 17 . 1 . 1 4 4 CYS HB2 H 1 2.886 0.000 . . . . . A A 4 CYS HB2 . 30917 1 18 . 1 . 1 4 4 CYS HB3 H 1 3.302 0.000 . . . . . A A 4 CYS HB3 . 30917 1 19 . 1 . 1 4 4 CYS CA C 13 56.522 0.000 . . . . . A A 4 CYS CA . 30917 1 20 . 1 . 1 4 4 CYS CB C 13 38.665 0.000 . . . . . A A 4 CYS CB . 30917 1 21 . 1 . 1 4 4 CYS N N 15 114.900 0.000 . . . . . A A 4 CYS N . 30917 1 22 . 1 . 1 5 5 SER H H 1 8.085 0.000 . . . . . A A 5 SER H . 30917 1 23 . 1 . 1 5 5 SER HA H 1 4.358 0.000 . . . . . A A 5 SER HA . 30917 1 24 . 1 . 1 5 5 SER HB2 H 1 3.852 0.000 . . . . . A A 5 SER HB2 . 30917 1 25 . 1 . 1 5 5 SER HB3 H 1 3.852 0.000 . . . . . A A 5 SER HB3 . 30917 1 26 . 1 . 1 5 5 SER CA C 13 59.106 0.000 . . . . . A A 5 SER CA . 30917 1 27 . 1 . 1 5 5 SER CB C 13 63.307 0.000 . . . . . A A 5 SER CB . 30917 1 28 . 1 . 1 5 5 SER N N 15 114.215 0.000 . . . . . A A 5 SER N . 30917 1 29 . 1 . 1 6 6 HIS H H 1 8.141 0.000 . . . . . A A 6 HIS H . 30917 1 30 . 1 . 1 6 6 HIS HA H 1 5.177 0.000 . . . . . A A 6 HIS HA . 30917 1 31 . 1 . 1 6 6 HIS HB2 H 1 3.321 0.003 . . . . . A A 6 HIS HB2 . 30917 1 32 . 1 . 1 6 6 HIS HB3 H 1 3.321 0.003 . . . . . A A 6 HIS HB3 . 30917 1 33 . 1 . 1 6 6 HIS HD2 H 1 7.319 0.001 . . . . . A A 6 HIS HD2 . 30917 1 34 . 1 . 1 6 6 HIS HE1 H 1 8.601 0.000 . . . . . A A 6 HIS HE1 . 30917 1 35 . 1 . 1 6 6 HIS CA C 13 52.792 0.000 . . . . . A A 6 HIS CA . 30917 1 36 . 1 . 1 6 6 HIS CB C 13 29.228 0.000 . . . . . A A 6 HIS CB . 30917 1 37 . 1 . 1 6 6 HIS N N 15 121.161 0.000 . . . . . A A 6 HIS N . 30917 1 38 . 1 . 1 7 7 PRO HA H 1 4.275 0.005 . . . . . A A 7 PRO HA . 30917 1 39 . 1 . 1 7 7 PRO HB2 H 1 2.390 0.000 . . . . . A A 7 PRO HB2 . 30917 1 40 . 1 . 1 7 7 PRO HB3 H 1 1.969 0.000 . . . . . A A 7 PRO HB3 . 30917 1 41 . 1 . 1 7 7 PRO HG2 H 1 2.040 0.000 . . . . . A A 7 PRO HG2 . 30917 1 42 . 1 . 1 7 7 PRO HG3 H 1 2.147 0.000 . . . . . A A 7 PRO HG3 . 30917 1 43 . 1 . 1 7 7 PRO HD2 H 1 3.890 0.000 . . . . . A A 7 PRO HD2 . 30917 1 44 . 1 . 1 7 7 PRO HD3 H 1 3.968 0.005 . . . . . A A 7 PRO HD3 . 30917 1 45 . 1 . 1 7 7 PRO CA C 13 65.711 0.000 . . . . . A A 7 PRO CA . 30917 1 46 . 1 . 1 7 7 PRO CB C 13 32.168 0.000 . . . . . A A 7 PRO CB . 30917 1 47 . 1 . 1 7 7 PRO CG C 13 27.310 0.000 . . . . . A A 7 PRO CG . 30917 1 48 . 1 . 1 7 7 PRO CD C 13 50.996 0.000 . . . . . A A 7 PRO CD . 30917 1 49 . 1 . 1 8 8 ALA H H 1 8.519 0.004 . . . . . A A 8 ALA H . 30917 1 50 . 1 . 1 8 8 ALA HA H 1 4.248 0.000 . . . . . A A 8 ALA HA . 30917 1 51 . 1 . 1 8 8 ALA HB1 H 1 1.390 0.003 . . . . . A A 8 ALA HB1 . 30917 1 52 . 1 . 1 8 8 ALA HB2 H 1 1.390 0.003 . . . . . A A 8 ALA HB2 . 30917 1 53 . 1 . 1 8 8 ALA HB3 H 1 1.390 0.003 . . . . . A A 8 ALA HB3 . 30917 1 54 . 1 . 1 8 8 ALA CA C 13 53.917 0.000 . . . . . A A 8 ALA CA . 30917 1 55 . 1 . 1 8 8 ALA CB C 13 18.445 0.000 . . . . . A A 8 ALA CB . 30917 1 56 . 1 . 1 8 8 ALA N N 15 118.672 0.000 . . . . . A A 8 ALA N . 30917 1 57 . 1 . 1 9 9 CYS H H 1 7.761 0.002 . . . . . A A 9 CYS H . 30917 1 58 . 1 . 1 9 9 CYS HA H 1 4.459 0.004 . . . . . A A 9 CYS HA . 30917 1 59 . 1 . 1 9 9 CYS HB2 H 1 3.187 0.000 . . . . . A A 9 CYS HB2 . 30917 1 60 . 1 . 1 9 9 CYS HB3 H 1 3.871 0.002 . . . . . A A 9 CYS HB3 . 30917 1 61 . 1 . 1 9 9 CYS CB C 13 41.267 0.000 . . . . . A A 9 CYS CB . 30917 1 62 . 1 . 1 9 9 CYS N N 15 117.771 0.000 . . . . . A A 9 CYS N . 30917 1 63 . 1 . 1 10 10 ALA H H 1 8.527 0.000 . . . . . A A 10 ALA H . 30917 1 64 . 1 . 1 10 10 ALA HA H 1 4.139 0.005 . . . . . A A 10 ALA HA . 30917 1 65 . 1 . 1 10 10 ALA HB1 H 1 1.447 0.001 . . . . . A A 10 ALA HB1 . 30917 1 66 . 1 . 1 10 10 ALA HB2 H 1 1.447 0.001 . . . . . A A 10 ALA HB2 . 30917 1 67 . 1 . 1 10 10 ALA HB3 H 1 1.447 0.001 . . . . . A A 10 ALA HB3 . 30917 1 68 . 1 . 1 10 10 ALA CA C 13 54.480 0.000 . . . . . A A 10 ALA CA . 30917 1 69 . 1 . 1 10 10 ALA CB C 13 18.872 0.000 . . . . . A A 10 ALA CB . 30917 1 70 . 1 . 1 10 10 ALA N N 15 125.791 0.000 . . . . . A A 10 ALA N . 30917 1 71 . 1 . 1 11 11 ALA H H 1 7.990 0.000 . . . . . A A 11 ALA H . 30917 1 72 . 1 . 1 11 11 ALA HA H 1 4.157 0.000 . . . . . A A 11 ALA HA . 30917 1 73 . 1 . 1 11 11 ALA HB1 H 1 1.412 0.000 . . . . . A A 11 ALA HB1 . 30917 1 74 . 1 . 1 11 11 ALA HB2 H 1 1.412 0.000 . . . . . A A 11 ALA HB2 . 30917 1 75 . 1 . 1 11 11 ALA HB3 H 1 1.412 0.000 . . . . . A A 11 ALA HB3 . 30917 1 76 . 1 . 1 11 11 ALA CA C 13 53.876 0.000 . . . . . A A 11 ALA CA . 30917 1 77 . 1 . 1 11 11 ALA CB C 13 18.639 0.000 . . . . . A A 11 ALA CB . 30917 1 78 . 1 . 1 11 11 ALA N N 15 119.215 0.000 . . . . . A A 11 ALA N . 30917 1 79 . 1 . 1 12 12 ASN H H 1 7.638 0.000 . . . . . A A 12 ASN H . 30917 1 80 . 1 . 1 12 12 ASN HA H 1 4.825 0.000 . . . . . A A 12 ASN HA . 30917 1 81 . 1 . 1 12 12 ASN HB2 H 1 2.769 0.004 . . . . . A A 12 ASN HB2 . 30917 1 82 . 1 . 1 12 12 ASN HB3 H 1 2.958 0.001 . . . . . A A 12 ASN HB3 . 30917 1 83 . 1 . 1 12 12 ASN HD21 H 1 7.563 0.006 . . . . . A A 12 ASN HD21 . 30917 1 84 . 1 . 1 12 12 ASN HD22 H 1 6.884 0.000 . . . . . A A 12 ASN HD22 . 30917 1 85 . 1 . 1 12 12 ASN CB C 13 39.356 0.000 . . . . . A A 12 ASN CB . 30917 1 86 . 1 . 1 12 12 ASN N N 15 114.827 0.000 . . . . . A A 12 ASN N . 30917 1 87 . 1 . 1 12 12 ASN ND2 N 15 112.774 0.000 . . . . . A A 12 ASN ND2 . 30917 1 88 . 1 . 1 13 13 ASN H H 1 7.907 0.001 . . . . . A A 13 ASN H . 30917 1 89 . 1 . 1 13 13 ASN HA H 1 4.918 0.004 . . . . . A A 13 ASN HA . 30917 1 90 . 1 . 1 13 13 ASN HB2 H 1 2.574 0.002 . . . . . A A 13 ASN HB2 . 30917 1 91 . 1 . 1 13 13 ASN HB3 H 1 2.767 0.000 . . . . . A A 13 ASN HB3 . 30917 1 92 . 1 . 1 13 13 ASN HD21 H 1 7.552 0.000 . . . . . A A 13 ASN HD21 . 30917 1 93 . 1 . 1 13 13 ASN HD22 H 1 7.053 0.000 . . . . . A A 13 ASN HD22 . 30917 1 94 . 1 . 1 13 13 ASN CA C 13 53.146 0.000 . . . . . A A 13 ASN CA . 30917 1 95 . 1 . 1 13 13 ASN CB C 13 39.710 0.000 . . . . . A A 13 ASN CB . 30917 1 96 . 1 . 1 13 13 ASN N N 15 119.486 0.000 . . . . . A A 13 ASN N . 30917 1 97 . 1 . 1 13 13 ASN ND2 N 15 115.368 0.000 . . . . . A A 13 ASN ND2 . 30917 1 98 . 1 . 1 14 14 GLN H H 1 8.448 0.000 . . . . . A A 14 GLN H . 30917 1 99 . 1 . 1 14 14 GLN HA H 1 4.154 0.000 . . . . . A A 14 GLN HA . 30917 1 100 . 1 . 1 14 14 GLN HB2 H 1 1.975 0.000 . . . . . A A 14 GLN HB2 . 30917 1 101 . 1 . 1 14 14 GLN HB3 H 1 2.105 0.000 . . . . . A A 14 GLN HB3 . 30917 1 102 . 1 . 1 14 14 GLN HG2 H 1 2.363 0.001 . . . . . A A 14 GLN HG2 . 30917 1 103 . 1 . 1 14 14 GLN HG3 H 1 2.363 0.001 . . . . . A A 14 GLN HG3 . 30917 1 104 . 1 . 1 14 14 GLN HE21 H 1 7.464 0.000 . . . . . A A 14 GLN HE21 . 30917 1 105 . 1 . 1 14 14 GLN HE22 H 1 6.852 0.000 . . . . . A A 14 GLN HE22 . 30917 1 106 . 1 . 1 14 14 GLN CA C 13 57.480 0.000 . . . . . A A 14 GLN CA . 30917 1 107 . 1 . 1 14 14 GLN CB C 13 28.771 0.000 . . . . . A A 14 GLN CB . 30917 1 108 . 1 . 1 14 14 GLN CG C 13 34.189 0.000 . . . . . A A 14 GLN CG . 30917 1 109 . 1 . 1 14 14 GLN N N 15 119.848 0.000 . . . . . A A 14 GLN N . 30917 1 110 . 1 . 1 14 14 GLN NE2 N 15 112.744 0.000 . . . . . A A 14 GLN NE2 . 30917 1 111 . 1 . 1 15 15 ASP H H 1 8.485 0.000 . . . . . A A 15 ASP H . 30917 1 112 . 1 . 1 15 15 ASP HA H 1 4.608 0.000 . . . . . A A 15 ASP HA . 30917 1 113 . 1 . 1 15 15 ASP HB2 H 1 2.767 0.000 . . . . . A A 15 ASP HB2 . 30917 1 114 . 1 . 1 15 15 ASP HB3 H 1 2.821 0.000 . . . . . A A 15 ASP HB3 . 30917 1 115 . 1 . 1 15 15 ASP CA C 13 54.063 0.000 . . . . . A A 15 ASP CA . 30917 1 116 . 1 . 1 15 15 ASP CB C 13 38.294 0.000 . . . . . A A 15 ASP CB . 30917 1 117 . 1 . 1 15 15 ASP N N 15 117.148 0.000 . . . . . A A 15 ASP N . 30917 1 118 . 1 . 1 16 16 TYS H H 1 7.801 0.000 . . . . . A A 16 TYS H . 30917 1 119 . 1 . 1 16 16 TYS N N 15 118.204 0.000 . . . . . A A 16 TYS N . 30917 1 120 . 1 . 1 16 16 TYS CB C 13 39.731 0.000 . . . . . A A 16 TYS CB . 30917 1 121 . 1 . 1 16 16 TYS HA H 1 4.751 0.003 . . . . . A A 16 TYS HA . 30917 1 122 . 1 . 1 16 16 TYS HB2 H 1 3.091 0.009 . . . . . A A 16 TYS HB2 . 30917 1 123 . 1 . 1 16 16 TYS HB3 H 1 3.091 0.009 . . . . . A A 16 TYS HB3 . 30917 1 124 . 1 . 1 16 16 TYS HD2 H 1 7.224 0.001 . . . . . A A 16 TYS HD2 . 30917 1 125 . 1 . 1 16 16 TYS HE2 H 1 7.201 0.000 . . . . . A A 16 TYS HE2 . 30917 1 126 . 1 . 1 17 17 CYS H H 1 7.902 0.001 . . . . . A A 17 CYS H . 30917 1 127 . 1 . 1 17 17 CYS HA H 1 4.727 0.000 . . . . . A A 17 CYS HA . 30917 1 128 . 1 . 1 17 17 CYS HB2 H 1 2.776 0.010 . . . . . A A 17 CYS HB2 . 30917 1 129 . 1 . 1 17 17 CYS HB3 H 1 3.291 0.005 . . . . . A A 17 CYS HB3 . 30917 1 130 . 1 . 1 17 17 CYS CB C 13 39.936 0.000 . . . . . A A 17 CYS CB . 30917 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 30917 _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 #INAME 1 H1 #INAME 2 H1 12 3.905 8.610 1 U 4.277e+05 0.00e+00 e 0 6 9 0 16 4.123 8.610 1 U 1.985e+05 0.00e+00 e 0 11 9 0 17 4.073 8.610 1 U 5.740e+04 0.00e+00 e 0 12 9 0 22 108.274 8.610 1 U 0.000e+00 0.00e+00 - 0 8 9 0 26 4.123 8.643 1 U 2.136e+05 0.00e+00 e 0 11 16 0 27 4.073 8.643 1 U 6.233e+05 0.00e+00 e 0 12 16 0 31 4.638 8.643 1 U 4.432e+05 0.00e+00 e 0 18 16 0 32 3.333 8.643 1 U 6.726e+05 0.00e+00 e 0 20 16 0 33 3.019 8.643 1 U 7.630e+05 0.00e+00 e 0 21 16 0 36 3.333 3.019 1 U 4.856e+06 0.00e+00 e 0 20 21 0 40 4.638 3.333 1 U 7.337e+05 0.00e+00 e 0 18 20 0 41 4.638 3.019 1 U 2.849e+05 0.00e+00 e 0 18 21 0 48 4.638 8.660 1 U 8.911e+04 0.00e+00 e 0 18 25 0 49 3.333 8.660 1 U 4.729e+04 0.00e+00 e 0 20 25 0 50 3.019 8.660 1 U 1.518e+05 0.00e+00 e 0 21 25 0 55 4.444 8.660 1 U 3.584e+05 0.00e+00 e 0 27 25 0 56 3.302 8.660 1 U 7.048e+04 0.00e+00 e 0 29 25 0 57 2.886 8.660 1 U 4.459e+05 0.00e+00 e 0 30 25 0 60 3.302 2.886 1 U 6.389e+06 0.00e+00 e 0 29 30 0 64 4.444 3.302 1 U 1.391e+06 0.00e+00 e 0 27 29 0 65 4.444 2.886 1 U 3.091e+05 0.00e+00 e 0 27 30 0 67 114.900 8.660 1 U 0.000e+00 0.00e+00 - 0 24 25 0 72 4.444 8.085 1 U 9.833e+04 0.00e+00 e 0 27 34 0 73 3.302 8.085 1 U 1.246e+05 0.00e+00 e 0 29 34 0 74 2.886 8.085 1 U 5.967e+04 0.00e+00 e 0 30 34 0 75 8.085 8.660 1 U 1.645e+05 0.00e+00 e 0 34 25 0 79 4.358 8.085 1 U 3.428e+05 0.00e+00 e 0 36 34 0 81 3.852 8.085 1 U 4.218e+05 0.00e+00 e 0 40 34 0 88 4.358 3.852 1 U 2.543e+06 0.00e+00 e 0 36 40 0 91 114.215 8.085 1 U 0.000e+00 0.00e+00 - 0 33 34 0 96 4.358 8.141 1 U 1.961e+05 0.00e+00 e 0 36 44 0 98 3.852 8.141 1 U 1.733e+05 0.00e+00 e 0 40 44 0 103 5.177 8.141 1 U 3.511e+05 0.00e+00 e 0 46 44 0 104 3.324 8.141 1 U 9.669e+05 0.00e+00 e 0 50 44 0 106 3.324 7.320 1 U 5.086e+05 0.00e+00 e 0 50 57 0 108 3.324 8.601 1 U 6.171e+04 0.00e+00 e 0 50 58 0 110 7.320 8.601 1 U 6.200e+04 0.00e+00 e 0 57 58 0 122 5.177 3.324 1 U 8.716e+05 0.00e+00 e 0 46 50 0 138 3.970 2.390 1 U 1.305e+05 0.00e+00 e 0 72 65 0 139 3.890 2.390 1 U 2.745e+04 0.00e+00 e 0 73 65 0 140 2.147 1.969 1 U 1.202e+06 0.00e+00 e 0 69 66 0 141 2.040 1.969 1 U 6.389e+05 0.00e+00 e 0 70 66 0 142 3.970 1.969 1 U 1.222e+05 0.00e+00 e 0 72 66 0 143 3.890 1.969 1 U 3.351e+05 0.00e+00 e 0 73 66 0 145 3.970 2.147 1 U 6.107e+05 0.00e+00 e 0 72 69 0 146 3.890 2.147 1 U 8.606e+05 0.00e+00 e 0 73 69 0 147 3.970 2.040 1 U 3.976e+05 0.00e+00 e 0 72 70 0 148 3.890 2.040 1 U 5.478e+05 0.00e+00 e 0 73 70 0 150 4.276 2.390 1 U 1.252e+06 0.00e+00 e 0 63 65 0 151 4.276 1.969 1 U 2.474e+05 0.00e+00 e 0 63 66 0 152 4.276 2.147 1 U 1.843e+05 0.00e+00 e 0 63 69 0 153 4.276 2.040 1 U 3.628e+05 0.00e+00 e 0 63 70 0 154 4.276 3.970 1 U 1.753e+04 0.00e+00 e 0 63 72 0 155 4.276 3.890 1 U 2.561e+04 0.00e+00 e 0 63 73 0 156 2.390 1.969 1 U 1.752e+06 0.00e+00 e 0 65 66 0 157 2.390 2.147 1 U 5.822e+05 0.00e+00 e 0 65 69 0 158 2.390 2.040 1 U 4.930e+05 0.00e+00 e 0 65 70 0 165 2.147 2.040 1 U 4.114e+06 0.00e+00 e 0 69 70 0 170 3.970 3.890 1 U 3.252e+06 0.00e+00 e 0 72 73 0 172 32.140 2.390 1 U 0.000e+00 0.00e+00 - 0 64 65 0 173 32.140 1.969 1 U 0.000e+00 0.00e+00 - 0 64 66 0 178 4.276 8.516 1 U 2.922e+04 0.00e+00 e 0 63 77 0 180 1.969 8.516 1 U 1.273e+05 0.00e+00 e 0 66 77 0 184 4.248 8.516 1 U 7.711e+04 0.00e+00 e 0 79 77 0 185 1.388 8.516 1 U 2.403e+05 0.00e+00 e 0 80 77 0 189 4.248 1.388 1 U 2.578e+06 0.00e+00 e 0 79 80 0 194 4.248 7.760 1 U 4.747e+04 0.00e+00 e 0 79 87 0 195 1.388 7.760 1 U 7.557e+04 0.00e+00 e 0 80 87 0 196 7.760 8.516 1 U 3.046e+05 0.00e+00 e 0 87 77 0 199 4.458 7.760 1 U 6.392e+04 0.00e+00 e 0 89 87 0 200 3.872 7.760 1 U 1.008e+05 0.00e+00 e 0 91 87 0 201 3.187 7.760 1 U 2.121e+05 0.00e+00 e 0 92 87 0 204 3.872 3.187 1 U 3.757e+06 0.00e+00 e 0 91 92 0 208 4.458 3.872 1 U 1.067e+05 0.00e+00 e 0 89 91 0 209 4.458 3.187 1 U 9.263e+05 0.00e+00 e 0 89 92 0 215 7.760 8.527 1 U 4.699e+05 0.00e+00 e 0 87 96 0 216 4.458 8.527 1 U 2.300e+05 0.00e+00 e 0 89 96 0 217 3.872 8.527 1 U 3.369e+05 0.00e+00 e 0 91 96 0 218 3.187 8.527 1 U 1.718e+05 0.00e+00 e 0 92 96 0 223 4.137 8.527 1 U 4.355e+05 0.00e+00 e 0 98 96 0 224 1.446 8.527 1 U 1.118e+06 0.00e+00 e 0 99 96 0 228 4.137 1.446 1 U 1.741e+06 0.00e+00 e 0 98 99 0 230 54.220 4.137 1 U 0.000e+00 0.00e+00 - 0 97 98 0 233 4.137 7.990 1 U 3.824e+05 0.00e+00 e 0 98 106 0 234 1.446 7.990 1 U 4.964e+05 0.00e+00 e 0 99 106 0 235 7.990 8.527 1 U 5.552e+05 0.00e+00 e 0 106 96 0 238 4.157 7.990 1 U 3.923e+05 0.00e+00 e 0 108 106 0 239 1.412 7.990 1 U 9.372e+05 0.00e+00 e 0 109 106 0 243 4.157 1.412 1 U 1.742e+06 0.00e+00 e 0 108 109 0 248 4.157 7.638 1 U 1.271e+04 0.00e+00 e 0 108 116 0 249 1.412 7.638 1 U 4.771e+03 0.00e+00 e 0 109 116 0 253 4.825 7.638 1 U 2.693e+04 0.00e+00 e 0 118 116 0 254 2.958 7.638 1 U 1.526e+03 0.00e+00 e 0 120 116 0 255 2.767 7.638 1 U 3.328e+04 0.00e+00 e 0 121 116 0 256 2.958 7.566 1 U 4.753e+04 0.00e+00 e 0 120 125 0 257 2.767 7.566 1 U 1.721e+05 0.00e+00 e 0 121 125 0 258 2.958 6.884 1 U 4.453e+04 0.00e+00 e 0 120 126 0 259 2.767 6.884 1 U 1.638e+05 0.00e+00 e 0 121 126 0 263 2.958 2.767 1 U 9.882e+06 0.00e+00 e 0 120 121 0 271 6.884 7.566 1 U 1.978e+07 0.00e+00 e 0 126 125 0 272 4.825 2.958 1 U 1.360e+05 0.00e+00 e 0 118 120 0 273 4.825 2.767 1 U 1.321e+05 0.00e+00 e 0 118 121 0 275 114.827 7.638 1 U 0.000e+00 0.00e+00 - 0 115 116 0 276 112.774 7.566 1 U 0.000e+00 0.00e+00 - 0 124 125 0 277 112.774 6.884 1 U 0.000e+00 0.00e+00 - 0 124 126 0 282 4.825 7.908 1 U 3.375e+04 0.00e+00 e 0 118 130 0 283 2.958 7.908 1 U 3.058e+04 0.00e+00 e 0 120 130 0 290 2.767 7.908 1 U 3.637e+05 0.00e+00 e 0 134 130 0 291 2.573 7.908 1 U 4.034e+05 0.00e+00 e 0 135 130 0 292 2.767 7.552 1 U 4.324e+05 0.00e+00 e 0 134 139 0 293 2.573 7.552 1 U 5.692e+05 0.00e+00 e 0 135 139 0 294 2.767 7.053 1 U 9.020e+04 0.00e+00 e 0 134 140 0 295 2.573 7.053 1 U 9.429e+04 0.00e+00 e 0 135 140 0 299 2.767 2.573 1 U 6.989e+06 0.00e+00 e 0 134 135 0 307 7.053 7.552 1 U 1.048e+07 0.00e+00 e 0 140 139 0 308 4.917 2.767 1 U 4.718e+05 0.00e+00 e 0 132 134 0 309 4.917 2.573 1 U 1.691e+05 0.00e+00 e 0 132 135 0 312 115.368 7.552 1 U 0.000e+00 0.00e+00 - 0 138 139 0 313 115.368 7.053 1 U 0.000e+00 0.00e+00 - 0 138 140 0 317 7.908 8.448 1 U 3.512e+05 0.00e+00 e 0 130 144 0 318 4.917 8.448 1 U 1.564e+05 0.00e+00 e 0 132 144 0 319 2.767 8.448 1 U 1.342e+04 0.00e+00 e 0 134 144 0 320 2.573 8.448 1 U 3.195e+03 0.00e+00 e 0 135 144 0 325 4.154 8.448 1 U 3.596e+05 0.00e+00 e 0 146 144 0 326 2.105 8.448 1 U 1.831e+05 0.00e+00 e 0 148 144 0 327 1.975 8.448 1 U 5.189e+05 0.00e+00 e 0 149 144 0 328 2.363 8.448 1 U 2.896e+05 0.00e+00 e 0 154 144 0 331 2.363 7.464 1 U 1.112e+04 0.00e+00 e 0 154 157 0 332 2.363 6.852 1 U 1.573e+03 0.00e+00 e 0 154 158 0 338 2.363 2.105 1 U 3.390e+05 0.00e+00 e 0 154 148 0 339 2.363 1.975 1 U 1.002e+06 0.00e+00 e 0 154 149 0 348 6.852 7.464 1 U 8.223e+06 0.00e+00 e 0 158 157 0 349 4.154 2.105 1 U 5.205e+05 0.00e+00 e 0 146 148 0 350 4.154 1.975 1 U 3.209e+05 0.00e+00 e 0 146 149 0 351 4.154 2.363 1 U 5.093e+05 0.00e+00 e 0 146 154 0 352 2.105 1.975 1 U 4.103e+06 0.00e+00 e 0 148 149 0 356 112.744 7.464 1 U 0.000e+00 0.00e+00 - 0 156 157 0 357 112.744 6.852 1 U 0.000e+00 0.00e+00 - 0 156 158 0 361 34.082 2.363 1 U 0.000e+00 0.00e+00 - 0 151 154 0 363 4.154 8.485 1 U 3.408e+05 0.00e+00 e 0 146 162 0 364 2.105 8.485 1 U 4.967e+04 0.00e+00 e 0 148 162 0 365 1.975 8.485 1 U 5.290e+04 0.00e+00 e 0 149 162 0 366 2.363 8.485 1 U 9.578e+03 0.00e+00 e 0 154 162 0 372 4.608 8.485 1 U 3.416e+05 0.00e+00 e 0 164 162 0 373 2.821 8.485 1 U 2.633e+05 0.00e+00 e 0 166 162 0 374 2.767 8.485 1 U 3.433e+05 0.00e+00 e 0 167 162 0 377 2.821 2.767 1 U 5.948e+06 0.00e+00 e 0 166 167 0 381 4.608 2.821 1 U 6.774e+05 0.00e+00 e 0 164 166 0 382 4.608 2.767 1 U 7.798e+05 0.00e+00 e 0 164 167 0 388 7.801 8.485 1 U 4.292e+05 0.00e+00 e 0 173 162 0 393 4.608 7.801 1 U 3.051e+05 0.00e+00 e 0 164 173 0 394 2.821 7.801 1 U 5.200e+04 0.00e+00 e 0 166 173 0 395 2.767 7.801 1 U 1.347e+05 0.00e+00 e 0 167 173 0 396 4.749 7.801 1 U 1.375e+05 0.00e+00 e 0 175 173 0 397 3.095 7.801 1 U 7.550e+05 0.00e+00 e 0 179 173 0 399 3.095 7.224 1 U 1.351e+06 0.00e+00 e 0 179 180 0 401 3.095 7.201 1 U 3.453e+05 0.00e+00 e 0 179 181 0 414 7.201 7.224 1 U 7.650e+06 0.00e+00 e 0 181 180 0 416 4.749 3.073 1 U 7.444e+05 0.00e+00 e 0 175 179 0 423 4.749 7.902 1 U 3.239e+05 0.00e+00 e 0 175 196 0 424 3.095 7.902 1 U 3.659e+05 0.00e+00 e 0 179 196 0 430 4.727 7.902 1 U 1.897e+05 0.00e+00 e 0 198 196 0 431 3.288 7.902 1 U 2.667e+05 0.00e+00 e 0 200 196 0 432 2.775 7.902 1 U 5.349e+05 0.00e+00 e 0 201 196 0 435 3.288 2.775 1 U 6.453e+06 0.00e+00 e 0 200 201 0 439 4.727 3.288 1 U 7.256e+05 0.00e+00 e 0 198 200 0 440 4.727 2.775 1 U 2.761e+05 0.00e+00 e 0 198 201 0 442 122.081 7.902 1 U 0.000e+00 0.00e+00 - 0 195 196 0 446 5.177 3.970 1 U 1.774e+06 0.00e+00 e 0 46 72 0 447 5.177 3.890 1 U 5.199e+05 0.00e+00 e 0 46 73 0 453 4.454 8.140 3 U 7.885e+04 0.00e+00 e 0 27 44 0 454 5.178 7.318 3 U 8.274e+04 0.00e+00 e 0 46 57 0 455 4.640 7.318 4 U 1.986e+05 0.00e+00 e 0 0 0 0 456 3.868 7.318 4 U 1.549e+05 0.00e+00 e 0 91 57 0 457 3.186 7.318 4 U 6.895e+04 0.00e+00 e 0 92 57 0 458 3.813 3.316 4 U 5.416e+05 0.00e+00 e 0 0 0 0 459 3.865 3.317 4 U 8.095e+05 0.00e+00 e 0 0 0 0 460 3.954 3.317 3 U 2.022e+05 0.00e+00 e 0 72 50 0 461 4.147 3.293 3 U 1.299e+05 0.00e+00 e 0 98 200 0 462 4.134 2.758 3 U 1.630e+05 0.00e+00 e 0 98 201 0 463 4.451 2.777 3 U 1.184e+05 0.00e+00 e 0 89 121 0 464 3.317 8.526 3 U 1.044e+05 0.00e+00 e 0 50 77 0 465 3.965 8.521 3 U 4.799e+04 0.00e+00 e 0 72 77 0 466 4.275 8.527 3 U 1.156e+05 0.00e+00 e 0 63 77 0 467 4.261 7.991 3 U 1.185e+05 0.00e+00 e 0 63 106 0 468 4.465 7.991 3 U 4.536e+04 0.00e+00 e 0 89 106 0 469 3.320 7.765 3 U 7.983e+04 0.00e+00 e 0 50 87 0 470 4.147 7.906 3 U 2.551e+05 0.00e+00 e 0 98 130 0 471 4.154 7.800 3 U 2.412e+04 0.00e+00 e 0 146 173 0 472 2.828 7.554 4 U 1.257e+05 0.00e+00 e 0 0 0 0 473 2.828 7.568 4 U 1.059e+05 0.00e+00 e 0 0 0 0 474 1.397 7.570 3 U 3.288e+04 0.00e+00 e 0 80 125 0 475 1.391 6.885 3 U 3.271e+04 0.00e+00 e 0 80 126 0 476 1.384 7.222 4 U 4.396e+04 0.00e+00 e 0 0 0 0 477 4.757 7.226 3 U 2.968e+05 0.00e+00 e 0 175 180 0 478 4.753 7.201 3 U 1.363e+05 0.00e+00 e 0 175 181 0 479 2.753 7.199 4 U 1.780e+05 0.00e+00 e 0 0 0 0 480 2.763 7.224 4 U 2.429e+05 0.00e+00 e 0 0 0 0 481 3.196 7.225 4 U 1.411e+05 0.00e+00 e 0 0 0 0 482 3.202 7.201 4 U 5.820e+04 0.00e+00 e 0 0 0 0 483 3.317 7.224 4 U 1.488e+05 0.00e+00 e 0 20 180 0 484 3.317 7.201 4 U 1.051e+05 0.00e+00 e 0 20 181 0 485 3.013 7.202 4 U 1.612e+05 0.00e+00 e 0 21 181 0 486 3.013 7.225 4 U 2.362e+04 0.00e+00 e 0 21 180 0 487 4.134 2.579 3 U 1.014e+05 0.00e+00 e 0 98 135 0 488 4.141 2.781 3 U 2.672e+05 0.00e+00 e 0 98 201 0 489 4.281 1.446 3 U 4.203e+05 0.00e+00 e 0 63 99 0 490 3.343 1.387 4 U 3.054e+04 0.00e+00 e 0 0 0 0 491 3.300 1.449 3 U 3.921e+05 0.00e+00 e 0 200 99 0 492 2.792 1.448 3 U 1.672e+05 0.00e+00 e 0 201 99 0 493 2.955 7.554 3 U 5.493e+04 0.00e+00 e 0 120 125 0 494 4.463 7.555 3 U 6.321e+04 0.00e+00 e 0 89 125 0 495 2.359 7.906 3 U 5.226e+04 0.00e+00 e 0 154 130 0 496 4.724 3.030 4 U 8.636e+04 0.00e+00 e 0 0 0 0 498 4.922 7.221 1 U 0.000e+00 0.00e+00 - 0 132 180 0 499 4.922 7.202 1 U 0.000e+00 0.00e+00 - 0 132 181 0 500 4.910 7.905 1 U 3.087e+05 0.00e+00 e 0 132 196 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30917 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30917 1 stop_ save_