data_30916 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30916 _Entry.Title ; NMR structure of native AnIB ; _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. . . 30916 2 K. Rosengren K. J. . . 30916 3 H. Lee H. S. . . 30916 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CC-C-C framework' . 30916 TOXIN . 30916 alpha-conotoxin . 30916 'alpha4/7 pattern' . 30916 sulfotyrosine . 30916 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30916 spectral_peak_list 1 30916 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 30916 '15N chemical shifts' 15 30916 '1H chemical shifts' 85 30916 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 . 30916 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7N20 'BMRB Entry Tracking System' 30916 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30916 _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. . . . 30916 1 2 H. Lee H. S. . . 30916 1 3 S. Swaminathan S. . . . 30916 1 4 L. Goodwin L. . . . 30916 1 5 N. Rai N. . . . 30916 1 6 B. Ushay B. . . . 30916 1 7 R. Lewis R. J. . . 30916 1 8 K. Rosengren K. J. . . 30916 1 9 A. Conibear A. C. . . 30916 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30916 _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 . . . . . . 30916 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 . . . . . . . . . . . . 30916 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 30916 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30916 _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 ; GGCCSHPACAANNQDXCX ; _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 18 _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 1792.930 _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 . 30916 1 2 . GLY . 30916 1 3 . CYS . 30916 1 4 . CYS . 30916 1 5 . SER . 30916 1 6 . HIS . 30916 1 7 . PRO . 30916 1 8 . ALA . 30916 1 9 . CYS . 30916 1 10 . ALA . 30916 1 11 . ALA . 30916 1 12 . ASN . 30916 1 13 . ASN . 30916 1 14 . GLN . 30916 1 15 . ASP . 30916 1 16 . TYS . 30916 1 17 . CYS . 30916 1 18 . NH2 . 30916 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 30916 1 . GLY 2 2 30916 1 . CYS 3 3 30916 1 . CYS 4 4 30916 1 . SER 5 5 30916 1 . HIS 6 6 30916 1 . PRO 7 7 30916 1 . ALA 8 8 30916 1 . CYS 9 9 30916 1 . ALA 10 10 30916 1 . ALA 11 11 30916 1 . ASN 12 12 30916 1 . ASN 13 13 30916 1 . GLN 14 14 30916 1 . ASP 15 15 30916 1 . TYS 16 16 30916 1 . CYS 17 17 30916 1 . NH2 18 18 30916 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 30916 _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 . . . . . . . . . . . . . 30916 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 30916 _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' 30916 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 30916 _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 30916 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 30916 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30916 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.370 30916 TYS O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 SMILES ACDLabs 12.01 30916 TYS c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 30916 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30916 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 30916 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 30916 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 . 30916 TYS CA CA CA CA . C . . S 0 . . . 1 N N . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 30916 TYS CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 30916 TYS CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 30916 TYS CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 30916 TYS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 30916 TYS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 30916 TYS CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 30916 TYS CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 30916 TYS OH OH OH OH . O . . N 0 . . . 1 N N . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 30916 TYS S S S S . S . . N 0 . . . 1 N N . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 30916 TYS O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 30916 TYS O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 30916 TYS O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 30916 TYS C C C C . C . . N 0 . . . 1 N N . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 30916 TYS O O O O . O . . N 0 . . . 1 N N . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 30916 TYS OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 30916 TYS H H H HN1 . H . . N 0 . . . 1 N N . . . . 16.765 . 2.034 . -5.270 . -3.941 1.710 -1.541 18 . 30916 TYS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N Y . . . . 15.490 . 1.122 . -4.817 . -3.600 2.063 0.048 19 . 30916 TYS HA HA HA HA . H . . N 0 . . . 1 N N . . . . 17.061 . 2.821 . -3.038 . -3.260 -0.555 -1.263 20 . 30916 TYS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 14.786 . 0.864 . -2.549 . -2.755 0.387 1.594 21 . 30916 TYS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 15.800 . 1.595 . -1.260 . -2.728 -1.315 1.072 22 . 30916 TYS HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 30916 TYS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 30916 TYS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 30916 TYS HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 30916 TYS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 10.813 . 8.313 . -0.621 . 4.487 -1.808 0.929 27 . 30916 TYS HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 30916 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 . 30916 TYS 2 . SING N H N N 2 . 30916 TYS 3 . SING N HN2 N N 3 . 30916 TYS 4 . SING CA CB N N 4 . 30916 TYS 5 . SING CA C N N 5 . 30916 TYS 6 . SING CA HA N N 6 . 30916 TYS 7 . SING CB CG N N 7 . 30916 TYS 8 . SING CB HB2 N N 8 . 30916 TYS 9 . SING CB HB3 N N 9 . 30916 TYS 10 . DOUB CG CD1 Y N 10 . 30916 TYS 11 . SING CG CD2 Y N 11 . 30916 TYS 12 . SING CD1 CE1 Y N 12 . 30916 TYS 13 . SING CD1 HD1 N N 13 . 30916 TYS 14 . DOUB CD2 CE2 Y N 14 . 30916 TYS 15 . SING CD2 HD2 N N 15 . 30916 TYS 16 . DOUB CE1 CZ Y N 16 . 30916 TYS 17 . SING CE1 HE1 N N 17 . 30916 TYS 18 . SING CE2 CZ Y N 18 . 30916 TYS 19 . SING CE2 HE2 N N 19 . 30916 TYS 20 . SING CZ OH N N 20 . 30916 TYS 21 . SING OH S N N 21 . 30916 TYS 22 . DOUB S O1 N N 22 . 30916 TYS 23 . DOUB S O2 N N 23 . 30916 TYS 24 . SING S O3 N N 24 . 30916 TYS 25 . SING O3 HO3 N N 25 . 30916 TYS 26 . DOUB C O N N 26 . 30916 TYS 27 . SING C OXT N N 27 . 30916 TYS 28 . SING OXT HXT N N 28 . 30916 TYS stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30916 _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 30916 NH2 N SMILES ACDLabs 10.04 30916 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30916 NH2 [NH2] SMILES CACTVS 3.341 30916 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30916 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30916 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30916 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 30916 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 . 30916 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30916 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30916 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 . 30916 NH2 2 . SING N HN2 N N 2 . 30916 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30916 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL Alpha-conotoxin AnIB, 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 AnIB' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30916 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 30916 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 30916 _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 30916 1 pH 3.0 . pH 30916 1 pressure 1 . atm 30916 1 temperature 298 . K 30916 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30916 _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.' . . 30916 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30916 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30916 _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' . . 30916 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30916 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30916 _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' . . 30916 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30916 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 30916 _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 30916 _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 . . . 30916 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 30916 _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 . . . . . . . . . . . . . . . . . 30916 1 2 '1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30916 1 3 '1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30916 1 4 '1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30916 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 30916 _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 . . . . . 30916 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30916 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30916 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 30916 _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' . . . 30916 1 2 '1H-1H NOESY' . . . 30916 1 3 '1H-15N HSQC' . . . 30916 1 4 '1H-13C HSQC' . . . 30916 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 8.624 0.000 . . . . . A A 1 GLY H1 . 30916 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.925 0.000 . . . . . A A 1 GLY HA2 . 30916 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.925 0.000 . . . . . A A 1 GLY HA3 . 30916 1 4 . 1 . 1 1 1 GLY CA C 13 43.414 0.000 . . . . . A A 1 GLY CA . 30916 1 5 . 1 . 1 2 2 GLY HA2 H 1 4.125 0.000 . . . . . A A 2 GLY HA2 . 30916 1 6 . 1 . 1 2 2 GLY HA3 H 1 4.158 0.000 . . . . . A A 2 GLY HA3 . 30916 1 7 . 1 . 1 2 2 GLY CA C 13 45.332 0.000 . . . . . A A 2 GLY CA . 30916 1 8 . 1 . 1 2 2 GLY N N 15 108.188 0.000 . . . . . A A 2 GLY N . 30916 1 9 . 1 . 1 3 3 CYS H H 1 8.688 0.000 . . . . . A A 3 CYS H . 30916 1 10 . 1 . 1 3 3 CYS HA H 1 4.585 0.002 . . . . . A A 3 CYS HA . 30916 1 11 . 1 . 1 3 3 CYS HB2 H 1 2.863 0.013 . . . . . A A 3 CYS HB2 . 30916 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.438 0.001 . . . . . A A 3 CYS HB3 . 30916 1 13 . 1 . 1 3 3 CYS CA C 13 58.831 0.000 . . . . . A A 3 CYS CA . 30916 1 14 . 1 . 1 3 3 CYS CB C 13 42.623 0.000 . . . . . A A 3 CYS CB . 30916 1 15 . 1 . 1 3 3 CYS N N 15 120.761 0.000 . . . . . A A 3 CYS N . 30916 1 16 . 1 . 1 4 4 CYS H H 1 8.634 0.003 . . . . . A A 4 CYS H . 30916 1 17 . 1 . 1 4 4 CYS HA H 1 4.453 0.001 . . . . . A A 4 CYS HA . 30916 1 18 . 1 . 1 4 4 CYS HB2 H 1 3.323 0.002 . . . . . A A 4 CYS HB2 . 30916 1 19 . 1 . 1 4 4 CYS HB3 H 1 2.798 0.000 . . . . . A A 4 CYS HB3 . 30916 1 20 . 1 . 1 4 4 CYS CA C 13 55.786 0.000 . . . . . A A 4 CYS CA . 30916 1 21 . 1 . 1 4 4 CYS CB C 13 35.748 0.000 . . . . . A A 4 CYS CB . 30916 1 22 . 1 . 1 4 4 CYS N N 15 112.190 0.000 . . . . . A A 4 CYS N . 30916 1 23 . 1 . 1 5 5 SER H H 1 7.937 0.000 . . . . . A A 5 SER H . 30916 1 24 . 1 . 1 5 5 SER HA H 1 4.422 0.000 . . . . . A A 5 SER HA . 30916 1 25 . 1 . 1 5 5 SER HB2 H 1 3.823 0.005 . . . . . A A 5 SER HB2 . 30916 1 26 . 1 . 1 5 5 SER HB3 H 1 3.823 0.005 . . . . . A A 5 SER HB3 . 30916 1 27 . 1 . 1 5 5 SER CA C 13 58.975 0.000 . . . . . A A 5 SER CA . 30916 1 28 . 1 . 1 5 5 SER CB C 13 63.650 0.000 . . . . . A A 5 SER CB . 30916 1 29 . 1 . 1 5 5 SER N N 15 114.584 0.000 . . . . . A A 5 SER N . 30916 1 30 . 1 . 1 6 6 HIS H H 1 8.233 0.000 . . . . . A A 6 HIS H . 30916 1 31 . 1 . 1 6 6 HIS HA H 1 5.270 0.001 . . . . . A A 6 HIS HA . 30916 1 32 . 1 . 1 6 6 HIS HB2 H 1 3.365 0.004 . . . . . A A 6 HIS HB2 . 30916 1 33 . 1 . 1 6 6 HIS HB3 H 1 3.365 0.004 . . . . . A A 6 HIS HB3 . 30916 1 34 . 1 . 1 6 6 HIS HD2 H 1 7.337 0.000 . . . . . A A 6 HIS HD2 . 30916 1 35 . 1 . 1 6 6 HIS HE1 H 1 8.597 0.000 . . . . . A A 6 HIS HE1 . 30916 1 36 . 1 . 1 6 6 HIS CA C 13 52.261 0.000 . . . . . A A 6 HIS CA . 30916 1 37 . 1 . 1 6 6 HIS CB C 13 29.394 0.000 . . . . . A A 6 HIS CB . 30916 1 38 . 1 . 1 6 6 HIS N N 15 121.986 0.000 . . . . . A A 6 HIS N . 30916 1 39 . 1 . 1 7 7 PRO HA H 1 4.252 0.003 . . . . . A A 7 PRO HA . 30916 1 40 . 1 . 1 7 7 PRO HB2 H 1 2.001 0.005 . . . . . A A 7 PRO HB2 . 30916 1 41 . 1 . 1 7 7 PRO HB3 H 1 2.403 0.001 . . . . . A A 7 PRO HB3 . 30916 1 42 . 1 . 1 7 7 PRO HG2 H 1 2.049 0.000 . . . . . A A 7 PRO HG2 . 30916 1 43 . 1 . 1 7 7 PRO HG3 H 1 2.184 0.003 . . . . . A A 7 PRO HG3 . 30916 1 44 . 1 . 1 7 7 PRO HD2 H 1 3.943 0.004 . . . . . A A 7 PRO HD2 . 30916 1 45 . 1 . 1 7 7 PRO HD3 H 1 4.028 0.003 . . . . . A A 7 PRO HD3 . 30916 1 46 . 1 . 1 7 7 PRO CA C 13 66.264 0.000 . . . . . A A 7 PRO CA . 30916 1 47 . 1 . 1 7 7 PRO CB C 13 32.295 0.000 . . . . . A A 7 PRO CB . 30916 1 48 . 1 . 1 7 7 PRO CG C 13 27.308 0.000 . . . . . A A 7 PRO CG . 30916 1 49 . 1 . 1 7 7 PRO CD C 13 51.159 0.000 . . . . . A A 7 PRO CD . 30916 1 50 . 1 . 1 8 8 ALA H H 1 8.698 0.001 . . . . . A A 8 ALA H . 30916 1 51 . 1 . 1 8 8 ALA HA H 1 4.194 0.003 . . . . . A A 8 ALA HA . 30916 1 52 . 1 . 1 8 8 ALA HB1 H 1 1.388 0.001 . . . . . A A 8 ALA HB1 . 30916 1 53 . 1 . 1 8 8 ALA HB2 H 1 1.388 0.001 . . . . . A A 8 ALA HB2 . 30916 1 54 . 1 . 1 8 8 ALA HB3 H 1 1.388 0.001 . . . . . A A 8 ALA HB3 . 30916 1 55 . 1 . 1 8 8 ALA CA C 13 54.707 0.000 . . . . . A A 8 ALA CA . 30916 1 56 . 1 . 1 8 8 ALA CB C 13 18.245 0.000 . . . . . A A 8 ALA CB . 30916 1 57 . 1 . 1 8 8 ALA N N 15 118.367 0.000 . . . . . A A 8 ALA N . 30916 1 58 . 1 . 1 9 9 CYS H H 1 7.585 0.002 . . . . . A A 9 CYS H . 30916 1 59 . 1 . 1 9 9 CYS HA H 1 4.395 0.002 . . . . . A A 9 CYS HA . 30916 1 60 . 1 . 1 9 9 CYS HB2 H 1 3.260 0.002 . . . . . A A 9 CYS HB2 . 30916 1 61 . 1 . 1 9 9 CYS HB3 H 1 4.184 0.005 . . . . . A A 9 CYS HB3 . 30916 1 62 . 1 . 1 9 9 CYS CA C 13 59.910 0.000 . . . . . A A 9 CYS CA . 30916 1 63 . 1 . 1 9 9 CYS CB C 13 41.496 0.000 . . . . . A A 9 CYS CB . 30916 1 64 . 1 . 1 9 9 CYS N N 15 117.691 0.000 . . . . . A A 9 CYS N . 30916 1 65 . 1 . 1 10 10 ALA H H 1 8.649 0.000 . . . . . A A 10 ALA H . 30916 1 66 . 1 . 1 10 10 ALA HA H 1 4.089 0.004 . . . . . A A 10 ALA HA . 30916 1 67 . 1 . 1 10 10 ALA HB1 H 1 1.469 0.001 . . . . . A A 10 ALA HB1 . 30916 1 68 . 1 . 1 10 10 ALA HB2 H 1 1.469 0.001 . . . . . A A 10 ALA HB2 . 30916 1 69 . 1 . 1 10 10 ALA HB3 H 1 1.469 0.001 . . . . . A A 10 ALA HB3 . 30916 1 70 . 1 . 1 10 10 ALA CA C 13 55.402 0.000 . . . . . A A 10 ALA CA . 30916 1 71 . 1 . 1 10 10 ALA CB C 13 18.461 0.000 . . . . . A A 10 ALA CB . 30916 1 72 . 1 . 1 10 10 ALA N N 15 125.476 0.000 . . . . . A A 10 ALA N . 30916 1 73 . 1 . 1 11 11 ALA H H 1 7.949 0.001 . . . . . A A 11 ALA H . 30916 1 74 . 1 . 1 11 11 ALA HA H 1 4.105 0.001 . . . . . A A 11 ALA HA . 30916 1 75 . 1 . 1 11 11 ALA HB1 H 1 1.433 0.006 . . . . . A A 11 ALA HB1 . 30916 1 76 . 1 . 1 11 11 ALA HB2 H 1 1.433 0.006 . . . . . A A 11 ALA HB2 . 30916 1 77 . 1 . 1 11 11 ALA HB3 H 1 1.433 0.006 . . . . . A A 11 ALA HB3 . 30916 1 78 . 1 . 1 11 11 ALA CA C 13 54.347 0.000 . . . . . A A 11 ALA CA . 30916 1 79 . 1 . 1 11 11 ALA CB C 13 18.485 0.000 . . . . . A A 11 ALA CB . 30916 1 80 . 1 . 1 11 11 ALA N N 15 117.947 0.000 . . . . . A A 11 ALA N . 30916 1 81 . 1 . 1 12 12 ASN H H 1 7.313 0.000 . . . . . A A 12 ASN H . 30916 1 82 . 1 . 1 12 12 ASN HA H 1 4.917 0.001 . . . . . A A 12 ASN HA . 30916 1 83 . 1 . 1 12 12 ASN HB2 H 1 3.018 0.001 . . . . . A A 12 ASN HB2 . 30916 1 84 . 1 . 1 12 12 ASN HB3 H 1 2.723 0.002 . . . . . A A 12 ASN HB3 . 30916 1 85 . 1 . 1 12 12 ASN HD21 H 1 6.901 0.000 . . . . . A A 12 ASN HD21 . 30916 1 86 . 1 . 1 12 12 ASN HD22 H 1 7.571 0.000 . . . . . A A 12 ASN HD22 . 30916 1 87 . 1 . 1 12 12 ASN CB C 13 39.841 0.000 . . . . . A A 12 ASN CB . 30916 1 88 . 1 . 1 12 12 ASN N N 15 113.671 0.000 . . . . . A A 12 ASN N . 30916 1 89 . 1 . 1 13 13 ASN H H 1 7.781 0.001 . . . . . A A 13 ASN H . 30916 1 90 . 1 . 1 13 13 ASN HA H 1 5.133 0.001 . . . . . A A 13 ASN HA . 30916 1 91 . 1 . 1 13 13 ASN HB2 H 1 2.831 0.001 . . . . . A A 13 ASN HB2 . 30916 1 92 . 1 . 1 13 13 ASN HB3 H 1 2.549 0.003 . . . . . A A 13 ASN HB3 . 30916 1 93 . 1 . 1 13 13 ASN HD21 H 1 7.641 0.002 . . . . . A A 13 ASN HD21 . 30916 1 94 . 1 . 1 13 13 ASN HD22 H 1 7.221 0.007 . . . . . A A 13 ASN HD22 . 30916 1 95 . 1 . 1 13 13 ASN CA C 13 52.717 0.000 . . . . . A A 13 ASN CA . 30916 1 96 . 1 . 1 13 13 ASN CB C 13 40.225 0.000 . . . . . A A 13 ASN CB . 30916 1 97 . 1 . 1 13 13 ASN N N 15 121.017 0.000 . . . . . A A 13 ASN N . 30916 1 98 . 1 . 1 14 14 GLN H H 1 8.687 0.000 . . . . . A A 14 GLN H . 30916 1 99 . 1 . 1 14 14 GLN HA H 1 4.016 0.002 . . . . . A A 14 GLN HA . 30916 1 100 . 1 . 1 14 14 GLN HB2 H 1 2.102 0.000 . . . . . A A 14 GLN HB2 . 30916 1 101 . 1 . 1 14 14 GLN HB3 H 1 2.036 0.000 . . . . . A A 14 GLN HB3 . 30916 1 102 . 1 . 1 14 14 GLN HG2 H 1 2.426 0.001 . . . . . A A 14 GLN HG2 . 30916 1 103 . 1 . 1 14 14 GLN HG3 H 1 2.426 0.001 . . . . . A A 14 GLN HG3 . 30916 1 104 . 1 . 1 14 14 GLN HE21 H 1 6.905 0.002 . . . . . A A 14 GLN HE21 . 30916 1 105 . 1 . 1 14 14 GLN HE22 H 1 7.484 0.001 . . . . . A A 14 GLN HE22 . 30916 1 106 . 1 . 1 14 14 GLN CA C 13 59.167 0.000 . . . . . A A 14 GLN CA . 30916 1 107 . 1 . 1 14 14 GLN CB C 13 28.771 0.000 . . . . . A A 14 GLN CB . 30916 1 108 . 1 . 1 14 14 GLN CG C 13 34.285 0.000 . . . . . A A 14 GLN CG . 30916 1 109 . 1 . 1 14 14 GLN N N 15 120.578 0.000 . . . . . A A 14 GLN N . 30916 1 110 . 1 . 1 15 15 ASP H H 1 8.726 0.000 . . . . . A A 15 ASP H . 30916 1 111 . 1 . 1 15 15 ASP HA H 1 4.459 0.002 . . . . . A A 15 ASP HA . 30916 1 112 . 1 . 1 15 15 ASP HB2 H 1 2.830 0.000 . . . . . A A 15 ASP HB2 . 30916 1 113 . 1 . 1 15 15 ASP HB3 H 1 2.830 0.000 . . . . . A A 15 ASP HB3 . 30916 1 114 . 1 . 1 15 15 ASP CA C 13 55.810 0.000 . . . . . A A 15 ASP CA . 30916 1 115 . 1 . 1 15 15 ASP CB C 13 38.082 0.000 . . . . . A A 15 ASP CB . 30916 1 116 . 1 . 1 15 15 ASP N N 15 118.020 0.000 . . . . . A A 15 ASP N . 30916 1 117 . 1 . 1 16 16 TYS H H 1 7.808 0.000 . . . . . A A 16 TYS H . 30916 1 118 . 1 . 1 16 16 TYS N N 15 118.696 0.000 . . . . . A A 16 TYS N . 30916 1 119 . 1 . 1 16 16 TYS CA C 13 58.807 0.000 . . . . . A A 16 TYS CA . 30916 1 120 . 1 . 1 16 16 TYS CB C 13 39.698 0.000 . . . . . A A 16 TYS CB . 30916 1 121 . 1 . 1 16 16 TYS HA H 1 4.603 0.002 . . . . . A A 16 TYS HA . 30916 1 122 . 1 . 1 16 16 TYS HB2 H 1 2.980 0.000 . . . . . A A 16 TYS HB2 . 30916 1 123 . 1 . 1 16 16 TYS HB3 H 1 3.247 0.000 . . . . . A A 16 TYS HB3 . 30916 1 124 . 1 . 1 16 16 TYS HD2 H 1 7.210 0.002 . . . . . A A 16 TYS HD2 . 30916 1 125 . 1 . 1 16 16 TYS HE2 H 1 7.205 0.001 . . . . . A A 16 TYS HE2 . 30916 1 126 . 1 . 1 17 17 CYS H H 1 8.180 0.001 . . . . . A A 17 CYS H . 30916 1 127 . 1 . 1 17 17 CYS HA H 1 4.669 0.003 . . . . . A A 17 CYS HA . 30916 1 128 . 1 . 1 17 17 CYS HB2 H 1 3.298 0.000 . . . . . A A 17 CYS HB2 . 30916 1 129 . 1 . 1 17 17 CYS HB3 H 1 2.695 0.000 . . . . . A A 17 CYS HB3 . 30916 1 130 . 1 . 1 17 17 CYS CB C 13 37.858 0.000 . . . . . A A 17 CYS CB . 30916 1 131 . 1 . 1 17 17 CYS N N 15 116.649 0.000 . . . . . A A 17 CYS N . 30916 1 132 . 1 . 1 18 18 NH2 HN1 H 1 7.390 0.001 . . . . . A A 18 NH2 HN1 . 30916 1 133 . 1 . 1 18 18 NH2 HN2 H 1 7.311 0.001 . . . . . A A 18 NH2 HN2 . 30916 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 30916 _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 3.925 8.624 1 U 7.407e+05 0.00e+00 e 0 6 9 0 16 4.158 8.624 1 U 5.267e+05 0.00e+00 e 0 11 9 0 17 4.125 8.624 1 U 3.306e+05 0.00e+00 e 0 12 9 0 21 4.158 4.125 1 U 1.991e+07 0.00e+00 e 0 11 12 0 26 4.158 8.688 1 U 9.293e+05 0.00e+00 e 0 11 16 0 27 4.125 8.688 1 U 1.454e+06 0.00e+00 e 0 12 16 0 31 4.586 8.688 1 U 9.249e+05 0.00e+00 e 0 18 16 0 32 3.438 8.688 1 U 1.899e+06 0.00e+00 e 0 20 16 0 33 2.869 8.688 1 U 1.380e+06 0.00e+00 e 0 21 16 0 36 3.438 2.869 1 U 9.406e+06 0.00e+00 e 0 20 21 0 40 4.586 3.438 1 U 1.883e+06 0.00e+00 e 0 18 20 0 41 4.586 2.869 1 U 7.073e+05 0.00e+00 e 0 18 21 0 48 4.586 8.635 1 U 3.283e+05 0.00e+00 e 0 18 25 0 49 3.438 8.635 1 U 2.568e+05 0.00e+00 e 0 20 25 0 50 2.869 8.635 1 U 1.089e+06 0.00e+00 e 0 21 25 0 55 4.452 8.635 1 U 6.477e+05 0.00e+00 e 0 27 25 0 56 3.322 8.635 1 U 3.286e+05 0.00e+00 e 0 30 25 0 57 2.798 8.635 1 U 1.980e+06 0.00e+00 e 0 29 25 0 60 3.322 2.798 1 U 1.344e+07 0.00e+00 e 0 30 29 0 64 4.452 3.322 1 U 2.203e+06 0.00e+00 e 0 27 30 0 65 4.452 2.798 1 U 8.554e+05 0.00e+00 e 0 27 29 0 72 4.452 7.937 1 U 1.712e+05 0.00e+00 e 0 27 34 0 73 3.322 7.937 1 U 2.340e+05 0.00e+00 e 0 30 34 0 74 2.798 7.937 1 U 3.211e+05 0.00e+00 e 0 29 34 0 75 7.937 8.635 1 U 1.012e+06 0.00e+00 e 0 34 25 0 79 4.422 7.937 1 U 6.915e+05 0.00e+00 e 0 36 34 0 81 3.826 7.937 1 U 1.383e+06 0.00e+00 e 0 40 34 0 88 4.422 3.826 1 U 3.750e+06 0.00e+00 e 0 36 40 0 95 7.937 8.233 1 U 1.328e+06 0.00e+00 e 0 34 44 0 96 4.422 8.233 1 U 6.652e+05 0.00e+00 e 0 36 44 0 98 3.826 8.233 1 U 2.759e+05 0.00e+00 e 0 40 44 0 103 5.269 8.233 1 U 1.239e+06 0.00e+00 e 0 46 44 0 104 3.369 8.233 1 U 2.293e+06 0.00e+00 e 0 50 44 0 106 3.369 7.337 1 U 7.431e+05 0.00e+00 e 0 50 57 0 108 3.369 8.597 1 U 9.839e+04 0.00e+00 e 0 50 58 0 110 7.337 8.597 1 U 6.669e+04 0.00e+00 e 0 57 58 0 122 5.269 3.369 1 U 2.443e+06 0.00e+00 e 0 46 50 0 138 4.029 2.403 1 U 2.089e+05 0.00e+00 e 0 72 65 0 139 3.944 2.403 1 U 2.462e+05 0.00e+00 e 0 73 65 0 140 2.183 1.998 1 U 1.365e+06 0.00e+00 e 0 69 66 0 141 2.049 1.998 1 U 9.061e+06 0.00e+00 e 0 70 66 0 142 4.029 1.998 1 U 5.724e+05 0.00e+00 e 0 72 66 0 143 3.944 1.998 1 U 5.864e+05 0.00e+00 e 0 73 66 0 145 4.029 2.183 1 U 1.180e+06 0.00e+00 e 0 72 69 0 146 3.944 2.183 1 U 1.775e+06 0.00e+00 e 0 73 69 0 147 4.029 2.049 1 U 4.637e+05 0.00e+00 e 0 72 70 0 148 3.944 2.049 1 U 7.285e+05 0.00e+00 e 0 73 70 0 150 4.250 2.403 1 U 1.659e+06 0.00e+00 e 0 63 65 0 151 4.250 1.998 1 U 3.950e+05 0.00e+00 e 0 63 66 0 152 4.250 2.183 1 U 3.630e+05 0.00e+00 e 0 63 69 0 153 4.250 2.049 1 U 9.897e+05 0.00e+00 e 0 63 70 0 154 4.250 4.029 1 U 9.136e+04 0.00e+00 e 0 63 72 0 155 4.250 3.944 1 U 1.448e+05 0.00e+00 e 0 63 73 0 156 2.403 1.998 1 U 6.764e+06 0.00e+00 e 0 65 66 0 157 2.403 2.183 1 U 1.756e+06 0.00e+00 e 0 65 69 0 158 2.403 2.049 1 U 6.333e+05 0.00e+00 e 0 65 70 0 165 2.183 2.049 1 U 8.455e+06 0.00e+00 e 0 69 70 0 170 4.029 3.944 1 U 9.108e+06 0.00e+00 e 0 72 73 0 178 4.250 8.697 1 U 2.163e+05 0.00e+00 e 0 63 77 0 179 2.403 8.697 1 U 6.705e+04 0.00e+00 e 0 65 77 0 180 1.998 8.697 1 U 4.346e+05 0.00e+00 e 0 66 77 0 184 4.192 8.697 1 U 5.194e+05 0.00e+00 e 0 79 77 0 185 1.387 8.697 1 U 1.495e+06 0.00e+00 e 0 80 77 0 189 4.192 1.387 1 U 4.962e+06 0.00e+00 e 0 79 80 0 194 4.192 7.586 1 U 6.472e+05 0.00e+00 e 0 79 87 0 195 1.387 7.586 1 U 5.928e+05 0.00e+00 e 0 80 87 0 196 7.586 8.697 1 U 5.369e+05 0.00e+00 e 0 87 77 0 199 4.394 7.586 1 U 4.914e+05 0.00e+00 e 0 89 87 0 200 4.181 7.586 1 U 8.805e+04 0.00e+00 e 0 91 87 0 201 3.261 7.586 1 U 1.049e+06 0.00e+00 e 0 92 87 0 204 4.181 3.261 1 U 8.485e+06 0.00e+00 e 0 91 92 0 208 4.394 4.181 1 U 2.135e+06 0.00e+00 e 0 89 91 0 209 4.394 3.261 1 U 2.636e+06 0.00e+00 e 0 89 92 0 215 7.586 8.649 1 U 2.076e+06 0.00e+00 e 0 87 96 0 216 4.394 8.649 1 U 4.095e+05 0.00e+00 e 0 89 96 0 217 4.181 8.649 1 U 8.464e+05 0.00e+00 e 0 91 96 0 218 3.261 8.649 1 U 4.042e+05 0.00e+00 e 0 92 96 0 223 4.087 8.649 1 U 1.029e+06 0.00e+00 e 0 98 96 0 224 1.468 8.649 1 U 2.240e+06 0.00e+00 e 0 99 96 0 228 4.087 1.468 1 U 1.939e+06 0.00e+00 e 0 98 99 0 233 4.087 7.949 1 U 6.463e+05 0.00e+00 e 0 98 106 0 234 1.468 7.949 1 U 9.241e+05 0.00e+00 e 0 99 106 0 235 7.949 8.649 1 U 1.157e+06 0.00e+00 e 0 106 96 0 238 4.105 7.949 1 U 7.974e+05 0.00e+00 e 0 108 106 0 239 1.429 7.949 1 U 3.032e+06 0.00e+00 e 0 109 106 0 243 4.105 1.429 1 U 4.221e+06 0.00e+00 e 0 108 109 0 248 4.105 7.313 1 U 9.682e+04 0.00e+00 e 0 108 116 0 249 1.429 7.313 1 U 2.649e+05 0.00e+00 e 0 109 116 0 250 7.313 7.949 1 U 8.226e+05 0.00e+00 e 0 116 106 0 253 4.917 7.313 1 U 2.875e+05 0.00e+00 e 0 118 116 0 254 3.018 7.313 1 U 1.027e+05 0.00e+00 e 0 120 116 0 255 2.723 7.313 1 U 5.775e+05 0.00e+00 e 0 121 116 0 256 3.018 7.571 1 U 1.045e+05 0.00e+00 e 0 120 125 0 257 2.723 7.571 1 U 5.384e+05 0.00e+00 e 0 121 125 0 258 3.018 6.901 1 U 2.935e+04 0.00e+00 e 0 120 126 0 259 2.723 6.901 1 U 3.906e+05 0.00e+00 e 0 121 126 0 263 3.018 2.723 1 U 4.406e+06 0.00e+00 e 0 120 121 0 271 6.901 7.571 1 U 3.742e+07 0.00e+00 e 0 126 125 0 272 4.917 3.018 1 U 1.061e+06 0.00e+00 e 0 118 120 0 273 4.917 2.723 1 U 5.739e+05 0.00e+00 e 0 118 121 0 281 7.313 7.782 1 U 1.539e+06 0.00e+00 e 0 116 130 0 282 4.917 7.782 1 U 4.162e+05 0.00e+00 e 0 118 130 0 283 3.018 7.782 1 U 6.101e+04 0.00e+00 e 0 120 130 0 284 2.723 7.782 1 U 2.650e+05 0.00e+00 e 0 121 130 0 289 5.133 7.782 1 U 7.953e+05 0.00e+00 e 0 132 130 0 290 2.831 7.782 1 U 2.595e+05 0.00e+00 e 0 134 130 0 291 2.548 7.782 1 U 1.106e+06 0.00e+00 e 0 135 130 0 292 2.831 7.639 1 U 4.774e+05 0.00e+00 e 0 134 139 0 293 2.548 7.639 1 U 1.312e+06 0.00e+00 e 0 135 139 0 294 2.831 7.225 1 U 6.904e+04 0.00e+00 e 0 134 140 0 295 2.548 7.225 1 U 1.104e+05 0.00e+00 e 0 135 140 0 299 2.831 2.548 1 U 9.479e+06 0.00e+00 e 0 134 135 0 307 7.225 7.639 1 U 1.408e+07 0.00e+00 e 0 140 139 0 308 5.133 2.831 1 U 1.490e+06 0.00e+00 e 0 132 134 0 309 5.133 2.548 1 U 1.032e+06 0.00e+00 e 0 132 135 0 317 7.782 8.687 1 U 7.079e+05 0.00e+00 e 0 130 144 0 318 5.133 8.687 1 U 9.530e+05 0.00e+00 e 0 132 144 0 319 2.831 8.687 1 U 5.257e+05 0.00e+00 e 0 134 144 0 320 2.548 8.687 1 U 2.698e+04 0.00e+00 e 0 135 144 0 325 4.018 8.687 1 U 5.432e+05 0.00e+00 e 0 146 144 0 326 2.102 8.687 1 U 4.126e+05 0.00e+00 e 0 148 144 0 327 2.036 8.687 1 U 1.282e+06 0.00e+00 e 0 149 144 0 328 2.426 8.687 1 U 5.611e+05 0.00e+00 e 0 154 144 0 331 2.426 7.483 1 U 6.773e+04 0.00e+00 e 0 154 157 0 332 2.426 6.905 1 U 5.323e+04 0.00e+00 e 0 154 158 0 338 2.426 2.102 1 U 1.367e+06 0.00e+00 e 0 154 148 0 339 2.426 2.036 1 U 1.527e+06 0.00e+00 e 0 154 149 0 348 6.905 7.483 1 U 1.812e+07 0.00e+00 e 0 158 157 0 349 4.018 2.102 1 U 1.014e+06 0.00e+00 e 0 146 148 0 351 4.018 2.426 1 U 4.556e+05 0.00e+00 e 0 146 154 0 352 2.102 2.036 1 U 7.420e+06 0.00e+00 e 0 148 149 0 362 8.687 8.726 1 U 2.175e+06 0.00e+00 e 0 144 162 0 363 4.018 8.726 1 U 2.942e+05 0.00e+00 e 0 146 162 0 364 2.102 8.726 1 U 2.504e+05 0.00e+00 e 0 148 162 0 365 2.036 8.726 1 U 3.147e+05 0.00e+00 e 0 149 162 0 366 2.426 8.726 1 U 9.963e+04 0.00e+00 e 0 154 162 0 372 4.458 8.726 1 U 6.715e+05 0.00e+00 e 0 164 162 0 373 2.830 8.726 1 U 1.962e+06 0.00e+00 e 0 168 162 0 381 4.458 2.831 1 U 2.332e+06 0.00e+00 e 0 164 168 0 388 7.808 8.726 1 U 1.093e+06 0.00e+00 e 0 173 162 0 393 4.458 7.808 1 U 3.639e+05 0.00e+00 e 0 164 173 0 395 2.830 7.808 1 U 1.034e+06 0.00e+00 e 0 168 173 0 396 4.604 7.808 1 U 6.979e+05 0.00e+00 e 0 175 173 0 397 3.247 7.808 1 U 1.481e+06 0.00e+00 e 0 177 173 0 398 2.980 7.808 1 U 1.568e+06 0.00e+00 e 0 178 173 0 399 3.247 7.210 1 U 2.495e+06 0.00e+00 e 0 177 180 0 400 2.980 7.210 1 U 2.581e+06 0.00e+00 e 0 178 180 0 403 7.210 7.206 1 U 3.951e+07 0.00e+00 e 0 180 181 0 406 3.247 2.980 1 U 1.029e+07 0.00e+00 e 0 177 178 0 414 7.206 7.210 1 U 5.208e+07 0.00e+00 e 0 181 180 0 415 4.604 3.247 1 U 1.053e+06 0.00e+00 e 0 175 177 0 416 4.604 2.980 1 U 9.684e+05 0.00e+00 e 0 175 178 0 422 7.808 8.180 1 U 2.718e+06 0.00e+00 e 0 173 196 0 423 4.604 8.180 1 U 6.293e+05 0.00e+00 e 0 175 196 0 424 3.247 8.180 1 U 6.836e+05 0.00e+00 e 0 177 196 0 425 2.980 8.180 1 U 1.135e+06 0.00e+00 e 0 178 196 0 430 4.667 8.180 1 U 1.551e+06 0.00e+00 e 0 198 196 0 431 3.298 8.180 1 U 5.027e+05 0.00e+00 e 0 200 196 0 432 2.695 8.180 1 U 2.642e+06 0.00e+00 e 0 201 196 0 435 3.298 2.695 1 U 1.187e+07 0.00e+00 e 0 200 201 0 439 4.667 3.298 1 U 8.914e+05 0.00e+00 e 0 198 200 0 440 4.667 2.695 1 U 1.044e+06 0.00e+00 e 0 198 201 0 446 5.269 4.029 1 U 3.932e+06 0.00e+00 e 0 46 72 0 447 5.269 3.944 1 U 2.592e+06 0.00e+00 e 0 46 73 0 449 4.667 7.389 1 U 9.530e+04 0.00e+00 e 0 198 205 0 454 5.132 8.726 3 U 1.281e+05 0.00e+00 e 0 132 162 0 455 3.944 8.700 3 U 2.846e+05 0.00e+00 e 0 73 77 0 456 3.360 8.698 3 U 1.394e+05 0.00e+00 e 0 50 77 0 457 4.919 8.687 3 U 7.084e+04 0.00e+00 e 0 118 144 0 458 4.256 8.650 3 U 4.063e+05 0.00e+00 e 0 63 96 0 459 3.363 8.650 3 U 1.924e+05 0.00e+00 e 0 50 96 0 460 4.193 7.948 3 U 3.605e+05 0.00e+00 e 0 79 106 0 461 4.256 7.948 3 U 1.258e+05 0.00e+00 e 0 63 106 0 462 2.721 7.947 3 U 5.025e+04 0.00e+00 e 0 121 106 0 463 2.828 8.180 3 U 4.701e+05 0.00e+00 e 0 134 196 0 464 4.015 7.808 3 U 6.151e+04 0.00e+00 e 0 146 173 0 465 4.015 8.179 3 U 4.637e+05 0.00e+00 e 0 146 196 0 466 2.555 8.181 3 U 6.224e+04 0.00e+00 e 0 135 196 0 467 4.458 8.180 3 U 5.979e+04 0.00e+00 e 0 164 196 0 468 2.725 7.641 3 U 3.281e+05 0.00e+00 e 0 121 139 0 469 3.016 7.642 3 U 1.545e+05 0.00e+00 e 0 120 139 0 470 3.257 7.642 3 U 7.784e+04 0.00e+00 e 0 92 139 0 471 3.370 7.585 3 U 6.614e+05 0.00e+00 e 0 50 87 0 472 7.309 7.390 1 U 1.748e+07 0.00e+00 e 0 206 205 0 473 2.695 7.391 3 U 2.284e+05 0.00e+00 e 0 201 205 0 474 3.298 7.390 3 U 9.968e+04 0.00e+00 e 0 200 205 0 475 2.103 7.389 3 U 4.858e+04 0.00e+00 e 0 148 205 0 476 2.103 7.312 3 U 1.430e+04 0.00e+00 e 0 148 206 0 477 2.695 7.311 3 U 1.444e+05 0.00e+00 e 0 201 206 0 478 3.298 7.313 3 U 8.654e+04 0.00e+00 e 0 200 206 0 479 4.010 7.313 3 U 9.155e+04 0.00e+00 e 0 146 206 0 480 4.014 7.389 3 U 2.036e+05 0.00e+00 e 0 146 205 0 481 4.457 7.390 3 U 8.815e+04 0.00e+00 e 0 164 205 0 482 4.464 7.312 3 U 2.775e+04 0.00e+00 e 0 164 206 0 483 4.673 7.312 3 U 9.402e+04 0.00e+00 e 0 198 206 0 484 7.309 8.179 3 U 4.457e+05 0.00e+00 e 0 206 196 0 485 7.391 8.180 3 U 9.305e+05 0.00e+00 e 0 205 196 0 486 2.192 8.699 3 U 9.273e+04 0.00e+00 e 0 69 77 0 487 3.262 7.336 3 U 1.195e+05 0.00e+00 e 0 92 57 0 488 3.829 7.337 3 U 6.952e+04 0.00e+00 e 0 40 57 0 489 4.187 7.337 3 U 1.660e+05 0.00e+00 e 0 91 57 0 490 4.581 7.337 3 U 3.933e+05 0.00e+00 e 0 18 57 0 492 3.819 8.596 3 U 6.124e+04 0.00e+00 e 0 40 58 0 493 3.815 8.625 3 U 4.798e+04 0.00e+00 e 0 40 25 0 494 7.206 8.688 4 U 7.487e+04 0.00e+00 e 0 181 16 0 495 7.203 8.635 4 U 1.163e+05 0.00e+00 e 0 181 25 0 496 7.206 8.181 3 U 3.534e+05 0.00e+00 e 0 180 196 0 497 7.210 7.809 3 U 3.207e+05 0.00e+00 e 0 180 173 0 498 1.440 6.907 3 U 1.139e+05 0.00e+00 e 0 109 158 0 499 1.390 6.900 3 U 1.232e+05 0.00e+00 e 0 80 126 0 502 2.546 7.209 3 U 4.140e+05 0.00e+00 e 0 135 140 0 503 2.837 7.211 4 U 2.071e+06 0.00e+00 e 0 21 180 0 504 2.695 7.209 3 U 1.038e+05 0.00e+00 e 0 201 180 0 505 3.436 7.210 4 U 3.088e+05 0.00e+00 e 0 20 180 0 506 1.468 8.233 3 U 7.337e+04 0.00e+00 e 0 99 44 0 507 3.932 8.233 3 U 4.927e+04 0.00e+00 e 0 73 44 0 508 4.099 7.780 3 U 3.041e+05 0.00e+00 e 0 98 130 0 509 1.433 7.780 3 U 1.390e+05 0.00e+00 e 0 109 130 0 510 2.422 7.778 3 U 8.890e+04 0.00e+00 e 0 154 130 0 511 5.270 8.597 3 U 4.054e+04 0.00e+00 e 0 46 58 0 513 2.401 7.950 3 U 3.521e+04 0.00e+00 e 0 65 106 0 514 2.009 7.950 3 U 2.319e+04 0.00e+00 e 0 66 106 0 515 4.392 7.642 3 U 2.815e+05 0.00e+00 e 0 89 139 0 516 4.088 7.643 3 U 8.887e+04 0.00e+00 e 0 98 139 0 517 4.183 7.642 3 U 6.792e+04 0.00e+00 e 0 91 139 0 518 5.134 7.644 3 U 7.898e+04 0.00e+00 e 0 132 139 0 519 1.444 7.485 3 U 4.190e+04 0.00e+00 e 0 109 157 0 520 4.600 7.212 3 U 1.214e+06 0.00e+00 e 0 175 180 0 521 4.673 7.212 3 U 2.961e+05 0.00e+00 e 0 198 180 0 522 4.398 7.211 3 U 9.301e+04 0.00e+00 e 0 89 140 0 524 4.398 6.901 3 U 3.523e+04 0.00e+00 e 0 89 126 0 526 7.578 7.949 3 U 4.069e+05 0.00e+00 e 0 87 106 0 527 2.727 7.228 3 U 7.716e+04 0.00e+00 e 0 121 140 0 528 3.021 7.226 3 U 8.706e+04 0.00e+00 e 0 120 140 0 529 4.196 3.363 3 U 1.538e+06 0.00e+00 e 0 91 50 0 530 4.021 3.364 3 U 1.783e+05 0.00e+00 e 0 72 50 0 531 3.945 3.362 3 U 3.943e+05 0.00e+00 e 0 73 50 0 532 4.397 3.361 3 U 1.806e+05 0.00e+00 e 0 89 50 0 533 4.585 3.361 3 U 4.544e+05 0.00e+00 e 0 18 50 0 534 4.255 1.471 3 U 1.462e+06 0.00e+00 e 0 63 99 0 535 4.456 1.471 3 U 2.059e+06 0.00e+00 e 0 27 99 0 536 3.298 1.471 3 U 9.109e+05 0.00e+00 e 0 200 99 0 537 2.695 1.471 3 U 5.063e+05 0.00e+00 e 0 201 99 0 538 4.199 1.429 3 U 3.397e+05 0.00e+00 e 0 79 109 0 539 5.271 2.179 3 U 1.253e+05 0.00e+00 e 0 46 69 0 540 5.271 2.012 3 U 7.844e+04 0.00e+00 e 0 46 66 0 542 4.087 2.552 3 U 4.017e+05 0.00e+00 e 0 98 135 0 543 4.084 2.832 3 U 2.081e+05 0.00e+00 e 0 98 134 0 544 4.090 2.695 3 U 4.215e+05 0.00e+00 e 0 98 201 0 545 4.014 2.695 3 U 6.097e+05 0.00e+00 e 0 146 201 0 546 4.014 3.298 3 U 7.735e+04 0.00e+00 e 0 146 200 0 547 4.093 3.298 3 U 1.585e+05 0.00e+00 e 0 98 200 0 548 4.453 3.298 3 U 1.522e+05 0.00e+00 e 0 27 200 0 549 4.103 2.428 3 U 3.320e+05 0.00e+00 e 0 108 154 0 550 4.017 2.035 1 U 1.853e+05 0.00e+00 e 0 146 149 0 551 4.671 3.326 3 U 1.513e+05 0.00e+00 e 0 198 30 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 . . 30916 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30916 1 stop_ save_