data_30915 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30915 _Entry.Title ; NMR structure of native PnIA ; _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. . . 30915 2 K. Rosengren K. J. . . 30915 3 H. Lee H. S. . . 30915 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CC-C-C framework' . 30915 TOXIN . 30915 alpha-conotoxin . 30915 'alpha4/7 pattern' . 30915 sulfotyrosine . 30915 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30915 spectral_peak_list 1 30915 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 30915 '15N chemical shifts' 10 30915 '1H chemical shifts' 84 30915 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 . 30915 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7N1Z 'BMRB Entry Tracking System' 30915 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30915 _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. . . . 30915 1 2 H. Lee H. S. . . 30915 1 3 S. Swaminathan S. . . . 30915 1 4 L. Goodwin L. . . . 30915 1 5 N. Rai N. . . . 30915 1 6 B. Ushay B. . . . 30915 1 7 R. Lewis R. J. . . 30915 1 8 K. Rosengren K. J. . . 30915 1 9 A. Conibear A. C. . . 30915 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30915 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin PnIA' _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 . . . . . . 30915 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 30915 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30915 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30915 _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 ; GCCSLPPCAANNPDXCX ; _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 1705.912 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Alpha-PnIA common 30915 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30915 1 2 . CYS . 30915 1 3 . CYS . 30915 1 4 . SER . 30915 1 5 . LEU . 30915 1 6 . PRO . 30915 1 7 . PRO . 30915 1 8 . CYS . 30915 1 9 . ALA . 30915 1 10 . ALA . 30915 1 11 . ASN . 30915 1 12 . ASN . 30915 1 13 . PRO . 30915 1 14 . ASP . 30915 1 15 . TYS . 30915 1 16 . CYS . 30915 1 17 . NH2 . 30915 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 30915 1 . CYS 2 2 30915 1 . CYS 3 3 30915 1 . SER 4 4 30915 1 . LEU 5 5 30915 1 . PRO 6 6 30915 1 . PRO 7 7 30915 1 . CYS 8 8 30915 1 . ALA 9 9 30915 1 . ALA 10 10 30915 1 . ASN 11 11 30915 1 . ASN 12 12 30915 1 . PRO 13 13 30915 1 . ASP 14 14 30915 1 . TYS 15 15 30915 1 . CYS 16 16 30915 1 . NH2 17 17 30915 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 30915 _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 . 37335 organism . 'Conus pennaceus' 'Feathered cone, Conus episcopus' . . Eukaryota Metazoa Conus pennaceus . . . . . . . . . . . . . 30915 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 30915 _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' 30915 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 30915 _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 30915 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 30915 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30915 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.370 30915 TYS O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 SMILES ACDLabs 12.01 30915 TYS c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 30915 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30915 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 30915 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 30915 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 . 30915 TYS CA CA CA CA . C . . S 0 . . . 1 N N . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 30915 TYS CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 30915 TYS CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 30915 TYS CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 30915 TYS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 30915 TYS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 30915 TYS CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 30915 TYS CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 30915 TYS OH OH OH OH . O . . N 0 . . . 1 N N . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 30915 TYS S S S S . S . . N 0 . . . 1 N N . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 30915 TYS O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 30915 TYS O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 30915 TYS O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 30915 TYS C C C C . C . . N 0 . . . 1 N N . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 30915 TYS O O O O . O . . N 0 . . . 1 N N . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 30915 TYS OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 30915 TYS H H H HN1 . H . . N 0 . . . 1 N N . . . . 16.765 . 2.034 . -5.270 . -3.941 1.710 -1.541 18 . 30915 TYS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N Y . . . . 15.490 . 1.122 . -4.817 . -3.600 2.063 0.048 19 . 30915 TYS HA HA HA HA . H . . N 0 . . . 1 N N . . . . 17.061 . 2.821 . -3.038 . -3.260 -0.555 -1.263 20 . 30915 TYS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 14.786 . 0.864 . -2.549 . -2.755 0.387 1.594 21 . 30915 TYS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 15.800 . 1.595 . -1.260 . -2.728 -1.315 1.072 22 . 30915 TYS HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 30915 TYS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 30915 TYS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 30915 TYS HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 30915 TYS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 10.813 . 8.313 . -0.621 . 4.487 -1.808 0.929 27 . 30915 TYS HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 30915 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 . 30915 TYS 2 . SING N H N N 2 . 30915 TYS 3 . SING N HN2 N N 3 . 30915 TYS 4 . SING CA CB N N 4 . 30915 TYS 5 . SING CA C N N 5 . 30915 TYS 6 . SING CA HA N N 6 . 30915 TYS 7 . SING CB CG N N 7 . 30915 TYS 8 . SING CB HB2 N N 8 . 30915 TYS 9 . SING CB HB3 N N 9 . 30915 TYS 10 . DOUB CG CD1 Y N 10 . 30915 TYS 11 . SING CG CD2 Y N 11 . 30915 TYS 12 . SING CD1 CE1 Y N 12 . 30915 TYS 13 . SING CD1 HD1 N N 13 . 30915 TYS 14 . DOUB CD2 CE2 Y N 14 . 30915 TYS 15 . SING CD2 HD2 N N 15 . 30915 TYS 16 . DOUB CE1 CZ Y N 16 . 30915 TYS 17 . SING CE1 HE1 N N 17 . 30915 TYS 18 . SING CE2 CZ Y N 18 . 30915 TYS 19 . SING CE2 HE2 N N 19 . 30915 TYS 20 . SING CZ OH N N 20 . 30915 TYS 21 . SING OH S N N 21 . 30915 TYS 22 . DOUB S O1 N N 22 . 30915 TYS 23 . DOUB S O2 N N 23 . 30915 TYS 24 . SING S O3 N N 24 . 30915 TYS 25 . SING O3 HO3 N N 25 . 30915 TYS 26 . DOUB C O N N 26 . 30915 TYS 27 . SING C OXT N N 27 . 30915 TYS 28 . SING OXT HXT N N 28 . 30915 TYS stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30915 _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 30915 NH2 N SMILES ACDLabs 10.04 30915 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30915 NH2 [NH2] SMILES CACTVS 3.341 30915 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30915 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30915 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30915 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 30915 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 . 30915 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30915 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30915 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 . 30915 NH2 2 . SING N HN2 N N 2 . 30915 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30915 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL Alpha-conotoxin PnIA, 10 uM [U-99% 2H] 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 PnIA' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30915 1 2 DSS '[U-99% 2H]' . . . . . . 10 . . uM . . . . 30915 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 30915 _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 30915 1 pH 6.0 . pH 30915 1 pressure 1 . atm 30915 1 temperature 298 . K 30915 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30915 _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.' . . 30915 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30915 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30915 _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' . . 30915 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30915 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30915 _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' . . 30915 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30915 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 30915 _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 30915 _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 . . . 30915 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 30915 _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 . . . . . . . . . . . . . . . . . 30915 1 2 '1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30915 1 3 '1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30915 1 4 '1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30915 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 30915 _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 . . . . . 30915 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30915 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30915 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 30915 _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' . . . 30915 1 2 '1H-1H NOESY' . . . 30915 1 3 '1H-15N HSQC' . . . 30915 1 4 '1H-13C HSQC' . . . 30915 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 CA C 13 43.433 0.000 . . . . . A A 1 GLY CA . 30915 1 2 . 1 . 1 2 2 CYS HA H 1 4.417 0.000 . . . . . A A 2 CYS HA . 30915 1 3 . 1 . 1 2 2 CYS HB2 H 1 2.757 0.000 . . . . . A A 2 CYS HB2 . 30915 1 4 . 1 . 1 3 3 CYS H H 1 8.491 0.000 . . . . . A A 3 CYS H . 30915 1 5 . 1 . 1 3 3 CYS HA H 1 4.483 0.000 . . . . . A A 3 CYS HA . 30915 1 6 . 1 . 1 3 3 CYS HB2 H 1 2.708 0.000 . . . . . A A 3 CYS HB2 . 30915 1 7 . 1 . 1 3 3 CYS HB3 H 1 3.309 0.000 . . . . . A A 3 CYS HB3 . 30915 1 8 . 1 . 1 3 3 CYS CA C 13 55.532 0.000 . . . . . A A 3 CYS CA . 30915 1 9 . 1 . 1 3 3 CYS CB C 13 34.985 0.000 . . . . . A A 3 CYS CB . 30915 1 10 . 1 . 1 3 3 CYS N N 15 111.173 0.000 . . . . . A A 3 CYS N . 30915 1 11 . 1 . 1 4 4 SER H H 1 7.953 0.000 . . . . . A A 4 SER H . 30915 1 12 . 1 . 1 4 4 SER HA H 1 4.504 0.000 . . . . . A A 4 SER HA . 30915 1 13 . 1 . 1 4 4 SER HB2 H 1 4.013 0.000 . . . . . A A 4 SER HB2 . 30915 1 14 . 1 . 1 4 4 SER HB3 H 1 4.013 0.000 . . . . . A A 4 SER HB3 . 30915 1 15 . 1 . 1 4 4 SER CA C 13 58.981 0.000 . . . . . A A 4 SER CA . 30915 1 16 . 1 . 1 4 4 SER CB C 13 63.482 0.000 . . . . . A A 4 SER CB . 30915 1 17 . 1 . 1 4 4 SER N N 15 114.759 0.000 . . . . . A A 4 SER N . 30915 1 18 . 1 . 1 5 5 LEU H H 1 8.162 0.001 . . . . . A A 5 LEU H . 30915 1 19 . 1 . 1 5 5 LEU HA H 1 5.058 0.000 . . . . . A A 5 LEU HA . 30915 1 20 . 1 . 1 5 5 LEU HB2 H 1 2.078 0.000 . . . . . A A 5 LEU HB2 . 30915 1 21 . 1 . 1 5 5 LEU HB3 H 1 1.621 0.000 . . . . . A A 5 LEU HB3 . 30915 1 22 . 1 . 1 5 5 LEU HG H 1 1.653 0.000 . . . . . A A 5 LEU HG . 30915 1 23 . 1 . 1 5 5 LEU HD11 H 1 0.937 0.012 . . . . . A A 5 LEU HD11 . 30915 1 24 . 1 . 1 5 5 LEU HD12 H 1 0.937 0.012 . . . . . A A 5 LEU HD12 . 30915 1 25 . 1 . 1 5 5 LEU HD13 H 1 0.937 0.012 . . . . . A A 5 LEU HD13 . 30915 1 26 . 1 . 1 5 5 LEU HD21 H 1 0.903 0.000 . . . . . A A 5 LEU HD21 . 30915 1 27 . 1 . 1 5 5 LEU HD22 H 1 0.903 0.000 . . . . . A A 5 LEU HD22 . 30915 1 28 . 1 . 1 5 5 LEU HD23 H 1 0.903 0.000 . . . . . A A 5 LEU HD23 . 30915 1 29 . 1 . 1 5 5 LEU CB C 13 42.772 0.000 . . . . . A A 5 LEU CB . 30915 1 30 . 1 . 1 5 5 LEU CG C 13 26.485 0.000 . . . . . A A 5 LEU CG . 30915 1 31 . 1 . 1 5 5 LEU N N 15 125.481 0.000 . . . . . A A 5 LEU N . 30915 1 32 . 1 . 1 6 6 PRO HA H 1 4.406 0.000 . . . . . A A 6 PRO HA . 30915 1 33 . 1 . 1 6 6 PRO HB2 H 1 2.099 0.000 . . . . . A A 6 PRO HB2 . 30915 1 34 . 1 . 1 6 6 PRO HB3 H 1 2.343 0.000 . . . . . A A 6 PRO HB3 . 30915 1 35 . 1 . 1 6 6 PRO HG2 H 1 2.052 0.000 . . . . . A A 6 PRO HG2 . 30915 1 36 . 1 . 1 6 6 PRO HG3 H 1 2.239 0.000 . . . . . A A 6 PRO HG3 . 30915 1 37 . 1 . 1 6 6 PRO HD2 H 1 4.245 0.000 . . . . . A A 6 PRO HD2 . 30915 1 38 . 1 . 1 6 6 PRO HD3 H 1 3.850 0.003 . . . . . A A 6 PRO HD3 . 30915 1 39 . 1 . 1 6 6 PRO CA C 13 65.117 0.000 . . . . . A A 6 PRO CA . 30915 1 40 . 1 . 1 6 6 PRO CB C 13 29.232 0.000 . . . . . A A 6 PRO CB . 30915 1 41 . 1 . 1 6 6 PRO CG C 13 27.337 0.000 . . . . . A A 6 PRO CG . 30915 1 42 . 1 . 1 6 6 PRO CD C 13 50.366 0.000 . . . . . A A 6 PRO CD . 30915 1 43 . 1 . 1 7 7 PRO HA H 1 4.392 0.000 . . . . . A A 7 PRO HA . 30915 1 44 . 1 . 1 7 7 PRO HB2 H 1 1.822 0.000 . . . . . A A 7 PRO HB2 . 30915 1 45 . 1 . 1 7 7 PRO HB3 H 1 2.306 0.000 . . . . . A A 7 PRO HB3 . 30915 1 46 . 1 . 1 7 7 PRO HG2 H 1 2.017 0.000 . . . . . A A 7 PRO HG2 . 30915 1 47 . 1 . 1 7 7 PRO HG3 H 1 2.065 0.000 . . . . . A A 7 PRO HG3 . 30915 1 48 . 1 . 1 7 7 PRO HD2 H 1 3.709 0.000 . . . . . A A 7 PRO HD2 . 30915 1 49 . 1 . 1 7 7 PRO HD3 H 1 3.397 0.000 . . . . . A A 7 PRO HD3 . 30915 1 50 . 1 . 1 7 7 PRO CA C 13 63.988 0.000 . . . . . A A 7 PRO CA . 30915 1 51 . 1 . 1 7 7 PRO CB C 13 30.827 0.000 . . . . . A A 7 PRO CB . 30915 1 52 . 1 . 1 7 7 PRO CG C 13 27.336 0.000 . . . . . A A 7 PRO CG . 30915 1 53 . 1 . 1 7 7 PRO CD C 13 50.251 0.000 . . . . . A A 7 PRO CD . 30915 1 54 . 1 . 1 8 8 CYS H H 1 7.341 0.000 . . . . . A A 8 CYS H . 30915 1 55 . 1 . 1 8 8 CYS HA H 1 4.329 0.000 . . . . . A A 8 CYS HA . 30915 1 56 . 1 . 1 8 8 CYS HB2 H 1 3.255 0.000 . . . . . A A 8 CYS HB2 . 30915 1 57 . 1 . 1 8 8 CYS HB3 H 1 3.255 0.000 . . . . . A A 8 CYS HB3 . 30915 1 58 . 1 . 1 8 8 CYS CB C 13 41.150 0.000 . . . . . A A 8 CYS CB . 30915 1 59 . 1 . 1 8 8 CYS N N 15 118.046 0.000 . . . . . A A 8 CYS N . 30915 1 60 . 1 . 1 9 9 ALA H H 1 8.624 0.000 . . . . . A A 9 ALA H . 30915 1 61 . 1 . 1 9 9 ALA HA H 1 4.146 0.000 . . . . . A A 9 ALA HA . 30915 1 62 . 1 . 1 9 9 ALA HB1 H 1 1.478 0.000 . . . . . A A 9 ALA HB1 . 30915 1 63 . 1 . 1 9 9 ALA HB2 H 1 1.478 0.000 . . . . . A A 9 ALA HB2 . 30915 1 64 . 1 . 1 9 9 ALA HB3 H 1 1.478 0.000 . . . . . A A 9 ALA HB3 . 30915 1 65 . 1 . 1 9 9 ALA CA C 13 55.517 0.000 . . . . . A A 9 ALA CA . 30915 1 66 . 1 . 1 9 9 ALA CB C 13 18.222 0.000 . . . . . A A 9 ALA CB . 30915 1 67 . 1 . 1 9 9 ALA N N 15 125.690 0.000 . . . . . A A 9 ALA N . 30915 1 68 . 1 . 1 10 10 ALA H H 1 8.056 0.000 . . . . . A A 10 ALA H . 30915 1 69 . 1 . 1 10 10 ALA HA H 1 4.025 0.000 . . . . . A A 10 ALA HA . 30915 1 70 . 1 . 1 10 10 ALA HB1 H 1 1.410 0.000 . . . . . A A 10 ALA HB1 . 30915 1 71 . 1 . 1 10 10 ALA HB2 H 1 1.410 0.000 . . . . . A A 10 ALA HB2 . 30915 1 72 . 1 . 1 10 10 ALA HB3 H 1 1.410 0.000 . . . . . A A 10 ALA HB3 . 30915 1 73 . 1 . 1 10 10 ALA CA C 13 54.239 0.000 . . . . . A A 10 ALA CA . 30915 1 74 . 1 . 1 10 10 ALA CB C 13 18.261 0.000 . . . . . A A 10 ALA CB . 30915 1 75 . 1 . 1 10 10 ALA N N 15 117.984 0.000 . . . . . A A 10 ALA N . 30915 1 76 . 1 . 1 11 11 ASN H H 1 7.226 0.000 . . . . . A A 11 ASN H . 30915 1 77 . 1 . 1 11 11 ASN HA H 1 4.819 0.000 . . . . . A A 11 ASN HA . 30915 1 78 . 1 . 1 11 11 ASN HB2 H 1 2.977 0.000 . . . . . A A 11 ASN HB2 . 30915 1 79 . 1 . 1 11 11 ASN HB3 H 1 2.795 0.000 . . . . . A A 11 ASN HB3 . 30915 1 80 . 1 . 1 11 11 ASN HD21 H 1 7.629 0.000 . . . . . A A 11 ASN HD21 . 30915 1 81 . 1 . 1 11 11 ASN HD22 H 1 6.852 0.000 . . . . . A A 11 ASN HD22 . 30915 1 82 . 1 . 1 11 11 ASN CB C 13 39.895 0.000 . . . . . A A 11 ASN CB . 30915 1 83 . 1 . 1 11 11 ASN N N 15 113.418 0.000 . . . . . A A 11 ASN N . 30915 1 84 . 1 . 1 12 12 ASN H H 1 7.511 0.000 . . . . . A A 12 ASN H . 30915 1 85 . 1 . 1 12 12 ASN HA H 1 5.376 0.000 . . . . . A A 12 ASN HA . 30915 1 86 . 1 . 1 12 12 ASN HB2 H 1 2.647 0.000 . . . . . A A 12 ASN HB2 . 30915 1 87 . 1 . 1 12 12 ASN HB3 H 1 2.851 0.001 . . . . . A A 12 ASN HB3 . 30915 1 88 . 1 . 1 12 12 ASN HD21 H 1 7.706 0.001 . . . . . A A 12 ASN HD21 . 30915 1 89 . 1 . 1 12 12 ASN HD22 H 1 7.598 0.000 . . . . . A A 12 ASN HD22 . 30915 1 90 . 1 . 1 12 12 ASN CB C 13 40.767 0.000 . . . . . A A 12 ASN CB . 30915 1 91 . 1 . 1 12 12 ASN N N 15 117.626 0.000 . . . . . A A 12 ASN N . 30915 1 92 . 1 . 1 13 13 PRO HA H 1 4.404 0.000 . . . . . A A 13 PRO HA . 30915 1 93 . 1 . 1 13 13 PRO HB2 H 1 2.252 0.000 . . . . . A A 13 PRO HB2 . 30915 1 94 . 1 . 1 13 13 PRO HB3 H 1 2.049 0.000 . . . . . A A 13 PRO HB3 . 30915 1 95 . 1 . 1 13 13 PRO HG2 H 1 2.015 0.000 . . . . . A A 13 PRO HG2 . 30915 1 96 . 1 . 1 13 13 PRO HG3 H 1 2.015 0.000 . . . . . A A 13 PRO HG3 . 30915 1 97 . 1 . 1 13 13 PRO HD2 H 1 3.772 0.000 . . . . . A A 13 PRO HD2 . 30915 1 98 . 1 . 1 13 13 PRO HD3 H 1 3.413 0.000 . . . . . A A 13 PRO HD3 . 30915 1 99 . 1 . 1 13 13 PRO CA C 13 65.715 0.000 . . . . . A A 13 PRO CA . 30915 1 100 . 1 . 1 13 13 PRO CB C 13 31.564 0.000 . . . . . A A 13 PRO CB . 30915 1 101 . 1 . 1 13 13 PRO CG C 13 28.167 0.000 . . . . . A A 13 PRO CG . 30915 1 102 . 1 . 1 13 13 PRO CD C 13 50.648 0.000 . . . . . A A 13 PRO CD . 30915 1 103 . 1 . 1 14 14 ASP H H 1 8.565 0.000 . . . . . A A 14 ASP H . 30915 1 104 . 1 . 1 14 14 ASP HA H 1 4.442 0.001 . . . . . A A 14 ASP HA . 30915 1 105 . 1 . 1 14 14 ASP HB2 H 1 2.633 0.000 . . . . . A A 14 ASP HB2 . 30915 1 106 . 1 . 1 14 14 ASP HB3 H 1 2.633 0.000 . . . . . A A 14 ASP HB3 . 30915 1 107 . 1 . 1 14 14 ASP CA C 13 56.510 0.000 . . . . . A A 14 ASP CA . 30915 1 108 . 1 . 1 14 14 ASP CB C 13 40.060 0.000 . . . . . A A 14 ASP CB . 30915 1 109 . 1 . 1 15 15 TYS H H 1 7.606 0.001 . . . . . A A 15 TYS H . 30915 1 110 . 1 . 1 15 15 TYS N N 15 118.535 0.000 . . . . . A A 15 TYS N . 30915 1 111 . 1 . 1 15 15 TYS CA C 13 58.383 0.000 . . . . . A A 15 TYS CA . 30915 1 112 . 1 . 1 15 15 TYS HA H 1 4.518 0.001 . . . . . A A 15 TYS HA . 30915 1 113 . 1 . 1 15 15 TYS HB2 H 1 2.896 0.000 . . . . . A A 15 TYS HB2 . 30915 1 114 . 1 . 1 15 15 TYS HB3 H 1 3.143 0.003 . . . . . A A 15 TYS HB3 . 30915 1 115 . 1 . 1 15 15 TYS HD2 H 1 7.171 0.000 . . . . . A A 15 TYS HD2 . 30915 1 116 . 1 . 1 15 15 TYS HE2 H 1 7.139 0.000 . . . . . A A 15 TYS HE2 . 30915 1 117 . 1 . 1 16 16 CYS H H 1 8.001 0.000 . . . . . A A 16 CYS H . 30915 1 118 . 1 . 1 16 16 CYS HA H 1 4.750 0.003 . . . . . A A 16 CYS HA . 30915 1 119 . 1 . 1 16 16 CYS HB2 H 1 2.757 0.000 . . . . . A A 16 CYS HB2 . 30915 1 120 . 1 . 1 16 16 CYS HB3 H 1 3.299 0.000 . . . . . A A 16 CYS HB3 . 30915 1 121 . 1 . 1 16 16 CYS N N 15 115.268 0.000 . . . . . A A 16 CYS N . 30915 1 122 . 1 . 1 17 17 NH2 HN1 H 1 7.295 0.001 . . . . . A A 17 NH2 HN1 . 30915 1 123 . 1 . 1 17 17 NH2 HN2 H 1 7.300 0.008 . . . . . A A 17 NH2 HN2 . 30915 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 30915 _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 1H #INAME 2 1H 1 5.058 8.162 1 U 3.695e+04 0.00e+00 e 0 41 39 0 2 2.078 8.162 1 U 5.587e+04 0.00e+00 e 0 44 39 0 3 1.653 8.162 1 U 1.007e+04 0.00e+00 e 0 47 39 0 4 0.903 8.162 1 U 4.798e+03 0.00e+00 e 0 48 39 0 5 2.851 7.511 1 U 5.233e+03 0.00e+00 e 0 142 138 0 6 2.647 7.511 1 U 3.264e+04 0.00e+00 e 0 143 138 0 7 5.376 7.511 1 U 7.663e+03 0.00e+00 e 0 140 138 0 8 4.819 7.226 1 U 1.131e+04 0.00e+00 e 0 125 123 0 9 2.795 7.226 1 U 6.049e+04 0.00e+00 e 0 127 123 0 10 2.977 7.226 1 U 1.114e+04 0.00e+00 e 0 128 123 0 11 4.819 7.511 1 U 2.414e+03 0.00e+00 e 0 125 138 0 12 4.329 7.341 1 U 7.973e+04 0.00e+00 e 0 95 93 0 13 3.255 7.341 1 U 4.708e+04 0.00e+00 e 0 99 93 0 14 4.146 8.624 1 U 2.082e+04 0.00e+00 e 0 105 103 0 15 4.329 8.624 1 U 4.180e+04 0.00e+00 e 0 95 103 0 16 1.478 8.624 1 U 5.287e+04 0.00e+00 e 0 106 103 0 17 1.410 8.056 1 U 8.342e+04 0.00e+00 e 0 116 113 0 18 1.478 8.056 1 U 3.264e+04 0.00e+00 e 0 106 113 0 19 1.410 7.226 1 U 2.494e+04 0.00e+00 e 0 116 123 0 20 4.146 8.056 1 U 6.973e+03 0.00e+00 e 0 105 113 0 21 4.025 8.056 1 U 3.855e+04 0.00e+00 e 0 115 113 0 22 4.025 7.226 1 U 6.380e+03 0.00e+00 e 0 115 123 0 25 2.896 7.606 1 U 6.143e+03 0.00e+00 e 0 186 181 0 26 3.145 7.606 1 U 7.021e+03 0.00e+00 e 0 185 181 0 27 4.519 7.606 1 U 5.193e+03 0.00e+00 e 0 183 181 0 28 4.483 8.491 1 U 1.095e+04 0.00e+00 e 0 20 18 0 29 2.708 8.491 1 U 1.845e+04 0.00e+00 e 0 23 18 0 30 4.504 7.953 1 U 3.785e+03 0.00e+00 e 0 30 28 0 31 4.013 7.953 1 U 4.074e+04 0.00e+00 e 0 34 28 0 32 2.708 7.953 1 U 1.665e+04 0.00e+00 e 0 23 28 0 33 4.483 7.953 1 U 6.573e+03 0.00e+00 e 0 20 28 0 34 4.504 8.162 1 U 2.423e+04 0.00e+00 e 0 30 39 0 35 5.058 4.245 1 U 9.856e+04 0.00e+00 e 0 41 73 0 36 4.245 3.849 1 U 4.000e+05 0.00e+00 e 0 73 72 0 37 4.245 2.239 1 U 5.759e+04 0.00e+00 e 0 73 69 0 38 4.245 2.343 1 U 9.258e+03 0.00e+00 e 0 73 65 0 39 4.245 2.099 1 U 2.922e+04 0.00e+00 e 0 73 66 0 40 3.849 2.099 1 U 2.634e+04 0.00e+00 e 0 72 66 0 41 3.849 2.343 1 U 9.017e+03 0.00e+00 e 0 72 65 0 42 3.849 2.239 1 U 8.382e+04 0.00e+00 e 0 72 69 0 43 5.058 3.849 1 U 8.501e+04 0.00e+00 e 0 41 72 0 44 4.392 7.341 1 U 1.279e+04 0.00e+00 e 0 79 93 0 45 4.406 3.709 1 U 2.326e+04 0.00e+00 e 0 63 89 0 46 4.245 3.709 1 U 5.917e+03 0.00e+00 e 0 73 89 0 47 4.392 3.397 1 U 1.685e+04 0.00e+00 e 0 79 88 0 48 3.709 3.397 1 U 3.993e+05 0.00e+00 e 0 89 88 0 49 3.397 2.306 1 U 9.575e+03 0.00e+00 e 0 88 81 0 50 3.397 2.017 1 U 2.211e+04 0.00e+00 e 0 88 86 0 51 3.709 2.017 1 U 3.136e+04 0.00e+00 e 0 89 86 0 52 3.709 2.343 1 U 3.077e+04 0.00e+00 e 0 89 65 0 53 3.709 2.306 1 U 9.891e+03 0.00e+00 e 0 89 81 0 54 4.392 2.306 1 U 8.698e+04 0.00e+00 e 0 79 81 0 55 4.392 1.822 1 U 1.014e+04 0.00e+00 e 0 79 82 0 56 4.406 2.239 1 U 4.629e+04 0.00e+00 e 0 63 69 0 57 4.404 2.049 1 U 1.583e+04 0.00e+00 e 0 155 157 0 58 3.397 7.341 1 U 3.664e+04 0.00e+00 e 0 88 93 0 59 3.709 7.341 1 U 5.473e+03 0.00e+00 e 0 89 93 0 60 3.413 7.511 1 U 2.085e+04 0.00e+00 e 0 164 138 0 61 2.078 7.341 1 U 1.272e+04 0.00e+00 e 0 44 93 0 62 2.017 7.341 1 U 1.562e+04 0.00e+00 e 0 86 93 0 63 4.245 8.162 1 U 6.719e+03 0.00e+00 e 0 73 39 0 64 4.441 8.565 1 U 3.650e+02 0.00e+00 e 0 171 169 0 66 2.633 8.565 1 U 1.133e+04 0.00e+00 e 0 175 169 0 67 4.406 3.397 1 U 5.531e+04 0.00e+00 e 0 63 88 0 68 3.772 3.413 1 U 1.265e+05 0.00e+00 e 0 165 164 0 69 3.413 2.252 1 U 2.690e+04 0.00e+00 e 0 164 158 0 70 3.772 2.252 1 U 1.181e+04 0.00e+00 e 0 165 158 0 71 4.404 2.252 1 U 4.836e+04 0.00e+00 e 0 155 158 0 72 4.404 2.015 1 U 1.558e+04 0.00e+00 e 0 155 163 0 73 3.397 2.065 1 U 3.530e+04 0.00e+00 e 0 88 85 0 74 3.772 2.049 1 U 1.477e+04 0.00e+00 e 0 165 157 0 75 4.404 8.565 1 U 1.333e+03 0.00e+00 e 0 155 169 0 76 2.757 8.001 1 U 9.371e+04 0.00e+00 e 0 210 205 0 77 3.299 8.001 1 U 2.589e+04 0.00e+00 e 0 209 205 0 78 4.747 8.001 1 U 1.550e+04 0.00e+00 e 0 207 205 0 79 5.376 3.772 1 U 5.416e+04 0.00e+00 e 0 140 165 0 80 4.406 2.052 1 U 8.670e+03 0.00e+00 e 0 63 70 0 81 5.376 3.413 1 U 3.306e+04 0.00e+00 e 0 140 164 0 82 4.406 2.343 1 U 1.194e+05 0.00e+00 e 0 63 65 0 83 4.406 2.099 1 U 1.945e+04 0.00e+00 e 0 63 66 0 84 4.245 2.052 1 U 1.132e+04 0.00e+00 e 0 73 70 0 85 3.849 2.052 1 U 4.184e+03 0.00e+00 e 0 72 70 0 86 4.245 3.397 1 U 3.262e+03 0.00e+00 e 0 73 88 0 87 3.709 1.822 1 U 2.430e+04 0.00e+00 e 0 89 82 0 88 1.822 7.341 1 U 1.701e+04 0.00e+00 e 0 82 93 0 89 3.772 2.015 1 U 1.981e+04 0.00e+00 e 0 165 163 0 90 0.942 8.162 1 U 3.700e+03 0.00e+00 e 0 49 39 0 91 1.621 8.162 1 U 3.056e+04 0.00e+00 e 0 43 39 0 92 5.376 7.706 1 U 3.255e+03 0.00e+00 e 0 140 148 0 93 2.977 7.706 1 U 1.033e+04 0.00e+00 e 0 128 148 0 94 2.795 7.706 1 U 2.361e+04 0.00e+00 e 0 127 148 0 95 2.795 6.852 1 U 1.124e+04 0.00e+00 e 0 127 134 0 96 2.795 7.511 1 U 2.872e+03 0.00e+00 e 0 127 138 0 97 2.647 7.706 1 U 8.869e+04 0.00e+00 e 0 143 148 0 98 2.850 7.706 1 U 1.211e+04 0.00e+00 e 0 142 148 0 99 4.329 7.706 1 U 1.535e+04 0.00e+00 e 0 95 148 0 100 2.757 7.294 3 U 7.295e+03 0.00e+00 e 0 210 215 0 101 2.757 7.172 3 U 3.787e+04 0.00e+00 e 0 0 0 0 102 3.299 7.172 3 U 4.742e+03 0.00e+00 e 0 209 0 0 103 3.299 7.294 3 U 6.061e+03 0.00e+00 e 0 209 215 0 104 3.255 8.624 1 U 6.709e+03 0.00e+00 e 0 99 103 0 105 4.406 8.624 1 U 9.710e+03 0.00e+00 e 0 63 103 0 106 4.417 8.491 1 U 3.238e+03 0.00e+00 e 0 10 18 0 107 4.013 8.162 1 U 1.458e+04 0.00e+00 e 0 34 39 0 108 4.329 8.162 4 U 8.399e+03 0.00e+00 e 0 0 0 0 109 4.406 8.056 1 U 1.880e+04 0.00e+00 e 0 63 113 0 110 4.404 8.001 1 U 1.681e+04 0.00e+00 e 0 155 205 0 111 1.478 7.341 1 U 4.758e+03 0.00e+00 e 0 106 93 0 112 2.647 7.171 1 U 2.509e+04 0.00e+00 e 0 143 0 0 113 2.849 7.171 1 U 4.078e+04 0.00e+00 e 0 142 0 0 114 2.647 8.001 1 U 8.342e+03 0.00e+00 e 0 143 205 0 115 2.851 8.001 1 U 2.028e+04 0.00e+00 e 0 142 205 0 116 2.896 7.171 1 U 1.758e+04 0.00e+00 e 0 186 188 0 117 3.145 7.171 1 U 1.189e+04 0.00e+00 e 0 185 188 0 118 4.519 7.171 1 U 1.707e+04 0.00e+00 e 0 183 188 0 119 3.709 2.239 1 U 2.449e+04 0.00e+00 e 0 89 69 0 121 4.483 3.309 1 U 9.009e+04 0.00e+00 e 0 20 22 0 122 4.483 2.707 1 U 2.921e+04 0.00e+00 e 0 20 23 0 123 3.309 2.708 1 U 3.676e+05 0.00e+00 e 0 22 23 0 124 2.757 8.491 1 U 7.371e+03 0.00e+00 e 0 13 18 0 125 4.504 4.013 1 U 1.239e+05 0.00e+00 e 0 30 34 0 126 5.058 2.078 1 U 3.113e+04 0.00e+00 e 0 41 44 0 127 5.058 1.621 1 U 4.542e+04 0.00e+00 e 0 41 43 0 128 2.078 1.653 1 U 6.306e+04 0.00e+00 e 0 44 47 0 129 2.078 1.621 1 U 2.881e+05 0.00e+00 e 0 44 43 0 130 5.058 0.903 1 U 4.934e+04 0.00e+00 e 0 41 48 0 131 2.078 0.942 1 U 3.303e+04 0.00e+00 e 0 44 49 0 132 2.078 0.903 1 U 1.290e+04 0.00e+00 e 0 44 48 0 133 1.653 0.942 1 U 7.341e+04 0.00e+00 e 0 47 49 0 134 1.621 0.942 1 U 5.510e+04 0.00e+00 e 0 43 49 0 135 1.621 0.903 1 U 2.248e+04 0.00e+00 e 0 43 48 0 136 1.653 0.903 1 U 2.902e+04 0.00e+00 e 0 47 48 0 137 1.653 1.621 1 U 2.659e+05 0.00e+00 e 0 47 43 0 138 2.343 2.239 1 U 5.009e+04 0.00e+00 e 0 65 69 0 139 2.343 2.099 1 U 1.102e+05 0.00e+00 e 0 65 66 0 140 2.343 2.052 1 U 5.073e+04 0.00e+00 e 0 65 70 0 141 2.252 2.049 1 U 2.817e+05 0.00e+00 e 0 158 157 0 142 2.239 2.099 1 U 7.194e+04 0.00e+00 e 0 69 66 0 143 2.099 2.052 1 U 2.383e+05 0.00e+00 e 0 66 70 0 144 3.709 2.099 1 U 4.648e+04 0.00e+00 e 0 89 66 0 145 2.065 1.822 1 U 1.238e+03 0.00e+00 e 0 85 82 0 146 2.306 1.822 1 U 2.032e+05 0.00e+00 e 0 81 82 0 147 2.306 2.017 1 U 8.544e+04 0.00e+00 e 0 81 86 0 148 2.065 2.017 1 U 2.814e+05 0.00e+00 e 0 85 86 0 149 2.306 2.065 1 U 1.369e+04 0.00e+00 e 0 81 85 0 150 2.017 1.822 1 U 4.000e+04 0.00e+00 e 0 86 82 0 152 4.329 3.255 1 U 5.897e+05 0.00e+00 e 0 95 99 0 153 4.146 1.478 1 U 1.339e+05 0.00e+00 e 0 105 106 0 154 4.025 1.410 1 U 1.847e+05 0.00e+00 e 0 115 116 0 155 4.819 2.977 1 U 2.114e+04 0.00e+00 e 0 125 128 0 156 4.819 2.795 1 U 2.308e+04 0.00e+00 e 0 125 127 0 157 2.647 5.376 1 U 1.432e+04 0.00e+00 e 0 143 140 0 158 2.851 5.376 1 U 2.290e+04 0.00e+00 e 0 142 140 0 159 3.413 5.376 1 U 1.144e+04 0.00e+00 e 0 164 140 0 160 5.376 2.851 1 U 5.239e+04 0.00e+00 e 0 140 142 0 161 5.376 2.647 1 U 3.963e+04 0.00e+00 e 0 140 143 0 162 3.772 5.376 1 U 3.542e+04 0.00e+00 e 0 165 140 0 163 2.049 2.015 1 U 4.320e+05 0.00e+00 e 0 157 163 0 164 4.441 2.633 1 U 7.662e+04 0.00e+00 e 0 171 175 0 166 4.517 8.001 1 U 7.371e+03 0.00e+00 e 0 183 205 0 167 4.747 3.299 1 U 3.995e+04 0.00e+00 e 0 207 209 0 168 4.747 2.757 1 U 1.061e+04 0.00e+00 e 0 207 210 0 169 3.299 2.757 1 U 3.014e+05 0.00e+00 e 0 209 210 0 170 2.977 2.795 1 U 5.537e+05 0.00e+00 e 0 128 127 0 171 2.851 2.647 1 U 4.387e+05 0.00e+00 e 0 142 143 0 173 7.294 8.001 3 U 3.745e+04 0.00e+00 e 0 0 0 0 174 7.606 8.001 1 U 7.274e+04 0.00e+00 e 0 181 205 0 175 2.850 7.598 1 U 1.635e+04 0.00e+00 e 0 142 149 0 176 7.226 8.056 1 U 3.928e+04 0.00e+00 e 0 123 113 0 177 7.341 8.056 1 U 3.697e+03 0.00e+00 e 0 93 113 0 178 7.341 8.624 1 U 5.752e+04 0.00e+00 e 0 93 103 0 179 8.056 8.624 1 U 2.132e+04 0.00e+00 e 0 113 103 0 180 7.953 8.162 1 U 2.194e+04 0.00e+00 e 0 28 39 0 181 8.491 7.953 1 U 6.496e+03 0.00e+00 e 0 18 28 0 182 7.226 7.511 1 U 3.458e+04 0.00e+00 e 0 123 138 0 183 7.511 7.706 1 U 1.008e+05 0.00e+00 e 0 138 148 0 184 4.441 7.294 3 U 3.190e+03 0.00e+00 e 0 171 214 0 185 2.896 8.001 1 U 1.260e+04 0.00e+00 e 0 186 205 0 186 4.406 1.478 1 U 7.468e+04 0.00e+00 e 0 63 106 0 187 4.483 1.478 1 U 5.418e+04 0.00e+00 e 0 20 106 0 188 4.483 8.624 1 U 5.690e+03 0.00e+00 e 0 20 103 0 190 4.392 1.410 1 U 4.651e+04 0.00e+00 e 0 79 116 0 191 3.299 1.478 1 U 5.411e+04 0.00e+00 e 0 209 106 0 192 2.757 1.478 1 U 2.933e+04 0.00e+00 e 0 210 106 0 193 4.146 2.757 1 U 1.746e+04 0.00e+00 e 0 105 210 0 194 4.146 3.299 1 U 1.890e+04 0.00e+00 e 0 105 209 0 195 4.483 4.146 1 U 1.666e+04 0.00e+00 e 0 0 0 0 196 1.621 7.341 1 U 1.726e+04 0.00e+00 e 0 43 93 0 197 4.329 1.621 1 U 2.542e+04 0.00e+00 e 0 0 0 0 198 2.647 7.598 1 U 1.481e+04 0.00e+00 e 0 143 149 0 199 2.239 2.052 1 U 9.585e+04 0.00e+00 e 0 69 70 0 200 4.329 2.795 1 U 1.312e+04 0.00e+00 e 0 95 127 0 201 1.478 8.160 1 U 6.148e+03 0.00e+00 e 0 106 39 0 202 3.309 8.491 1 U 4.302e+03 0.00e+00 e 0 22 18 0 203 4.329 7.226 1 U 7.452e+03 0.00e+00 e 0 95 123 0 204 4.146 7.708 1 U 2.937e+03 0.00e+00 e 0 105 148 0 205 3.404 2.770 4 U 1.851e+05 0.00e+00 e 0 0 0 0 206 4.329 2.078 3 U 4.305e+04 0.00e+00 e 0 0 0 0 207 4.329 2.977 1 U 5.115e+03 0.00e+00 e 0 95 128 0 208 3.397 1.621 1 U 2.317e+04 0.00e+00 e 0 88 43 0 209 3.397 2.343 1 U 4.378e+03 0.00e+00 e 0 88 65 0 210 3.849 1.620 1 U 1.059e+04 0.00e+00 e 0 72 43 0 211 3.709 2.065 1 U 4.291e+04 0.00e+00 e 0 89 85 0 212 3.397 2.099 1 U 7.539e+03 0.00e+00 e 0 88 66 0 213 3.413 2.049 1 U 2.413e+04 0.00e+00 e 0 164 157 0 214 3.413 2.015 1 U 8.491e+03 0.00e+00 e 0 164 163 0 215 4.404 2.757 1 U 2.343e+04 0.00e+00 e 0 155 210 0 216 6.852 7.629 1 U 3.954e+05 0.00e+00 e 0 134 133 0 218 7.139 7.171 1 U 3.728e+05 0.00e+00 e 0 189 188 0 220 3.849 0.942 1 U 1.130e+04 0.00e+00 e 0 72 49 0 221 3.255 0.942 1 U 3.603e+03 0.00e+00 e 0 99 49 0 222 3.413 0.946 4 U 8.239e+03 0.00e+00 e 0 0 0 0 223 3.255 0.903 1 U 9.438e+03 0.00e+00 e 0 99 48 0 224 4.428 0.943 4 U 1.488e+04 0.00e+00 e 0 0 0 0 225 3.858 0.909 3 U 9.128e+03 0.00e+00 e 0 72 49 0 226 4.417 7.953 1 U 2.406e+03 0.00e+00 e 0 0 0 0 227 4.424 8.162 1 U 5.693e+03 0.00e+00 e 0 0 0 0 228 0.918 7.341 1 U 1.803e+03 0.00e+00 e 0 0 0 0 229 2.970 7.512 1 U 2.292e+03 0.00e+00 e 0 0 0 0 230 3.771 7.511 1 U 2.146e+03 0.00e+00 e 0 0 0 0 231 4.132 7.514 1 U 3.368e+03 0.00e+00 e 0 0 0 0 232 1.468 7.513 1 U 5.140e+02 0.00e+00 e 0 0 0 0 233 4.400 7.293 1 U 5.749e+03 0.00e+00 e 0 0 0 0 234 4.445 7.608 1 U 3.360e+03 0.00e+00 e 0 171 181 0 235 3.393 7.171 1 U 8.394e+03 0.00e+00 e 0 0 0 0 236 3.139 8.001 1 U 6.804e+03 0.00e+00 e 0 185 205 0 237 3.300 7.312 1 U 1.612e+03 0.00e+00 e 0 0 0 0 238 2.754 7.313 1 U 8.430e+02 0.00e+00 e 0 0 0 0 239 4.410 7.311 1 U 2.272e+03 0.00e+00 e 0 0 0 0 240 4.754 7.312 1 U 4.005e+03 0.00e+00 e 0 207 215 0 241 4.754 7.295 1 U 9.813e+03 0.00e+00 e 0 207 214 0 242 7.507 8.055 1 U 2.972e+03 0.00e+00 e 0 0 0 0 243 4.328 0.943 1 U 1.093e+04 0.00e+00 e 0 0 0 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 . . 30915 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30915 1 stop_ save_