data_17581 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17581 _Entry.Title ; Solution structure of the skeletal muscle and neuronal voltage gated sodium channel antagonist mu-conotoxin CnIIIC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-04-08 _Entry.Accession_date 2011-04-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 P. Favreau . . . 17581 2 E. Benoit . . . 17581 3 Henry Hocking . G. . 17581 4 L. Carlier . . . 17581 5 D. D'hoedt . . . 17581 6 E. Leipold . . . 17581 7 R. Markgraf . . . 17581 8 S. Schlumberger . . . 17581 9 M. Cordova . A. . 17581 10 H. Gaertner . . . 17581 11 M. Paolini-bertrand . . . 17581 12 O. Hartley . . . 17581 13 J. Tytgat . . . 17581 14 S. Heinemann . H. . 17581 15 D. Bertrand . . . 17581 16 R. Boelens . . . 17581 17 R. Stocklin . . . 17581 18 J. Molgo . . . 17581 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17581 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . HockingGroup . 17581 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Amidated C-terminus' . 17581 Conotoxin . 17581 Neurotoxin . 17581 TOXIN . 17581 'Voltage gated sodium channel' . 17581 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17581 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 17581 '1H chemical shifts' 116 17581 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 2 . . 2014-02-26 2011-04-08 update BMRB 'update entry citation' 17581 1 . . 2012-05-09 2011-04-08 original author 'original release' 17581 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17581 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22229737 _Citation.Full_citation . _Citation.Title 'A novel -conopeptide, CnIIIC, exerts potent and preferential inhibition of NaV1.2/1.4 channels and blocks neuronal nicotinic acetylcholine receptors.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Br. J. Pharmacol.' _Citation.Journal_name_full 'British journal of pharmacology' _Citation.Journal_volume 166 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 1654 _Citation.Page_last 1668 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Philippe Favreau . . . 17581 1 2 Evelyne Benoit . . . 17581 1 3 Henry Hocking . G. . 17581 1 4 Ludovic Carlier . . . 17581 1 5 Dieter Leipold . . . 17581 1 6 Enrico Markgraf . . . 17581 1 7 Rene Schlumberger . . . 17581 1 8 Sebastien Cordova . . . 17581 1 9 Marco Gaertner . A. . 17581 1 10 Hubert Paolini-Bertrand . . . 17581 1 11 Marianne Hartley . . . 17581 1 12 Oliver Tytgat . . . 17581 1 13 Jan Heinemann . . . 17581 1 14 Stefan Bertrand . H. . 17581 1 15 Daniel Boelens . . . 17581 1 16 Rolf Stocklin . . . 17581 1 17 Reto Molgo . . . 17581 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17581 _Assembly.ID 1 _Assembly.Name 'Solution structure of the skeletal muscle and neuronal voltage gated sodium channel antagonist mu-conotoxin CnIIIC' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 2378.7115 _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 'MU-CONOTOXIN CNIIIC' 1 $MU-CONOTOXIN_CNIIIC A . yes native no no . . 'AMIDATED C-TERMINUS' 17581 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 4 4 HG . 4 CYS HG 17581 1 2 . 1 1 CYS 21 21 HG . 21 CYS HG 17581 1 3 . 1 1 CYS 3 3 HG . 3 CYS HG 17581 1 4 . 1 1 CYS 15 15 HG . 15 CYS HG 17581 1 5 . 1 1 CYS 10 10 HG . 10 CYS HG 17581 1 6 . 1 1 CYS 22 22 HG . 22 CYS HG 17581 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MU-CONOTOXIN_CNIIIC _Entity.Sf_category entity _Entity.Sf_framecode MU-CONOTOXIN_CNIIIC _Entity.Entry_ID 17581 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MU-CONOTOXIN_CNIIIC _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 ; EGCCNGPKGCSSKWCRDHAR CCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2378.7115 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'AMIDATED C-TERMINUS' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 2YEN . 2YEN . . . . . . . . . . . . . . 17581 1 2 no PDB 2YEN . "Solution Structure Of The Skeletal Muscle And Neuronal Voltage Gated Sodium Channel Antagonist Mu-Conotoxin Cniiic" . . . . . 91.30 23 100.00 100.00 8.33e-05 . . . . 17581 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 1 GLU . 17581 1 2 2 GLY . 17581 1 3 3 CYS . 17581 1 4 4 CYS . 17581 1 5 5 ASN . 17581 1 6 6 GLY . 17581 1 7 7 PRO . 17581 1 8 8 LYS . 17581 1 9 9 GLY . 17581 1 10 10 CYS . 17581 1 11 11 SER . 17581 1 12 12 SER . 17581 1 13 13 LYS . 17581 1 14 14 TRP . 17581 1 15 15 CYS . 17581 1 16 16 ARG . 17581 1 17 17 ASP . 17581 1 18 18 HIS . 17581 1 19 19 ALA . 17581 1 20 20 ARG . 17581 1 21 21 CYS . 17581 1 22 22 CYS . 17581 1 23 23 PCA . 17581 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 . GLU 1 1 17581 1 . GLY 2 2 17581 1 . CYS 3 3 17581 1 . CYS 4 4 17581 1 . ASN 5 5 17581 1 . GLY 6 6 17581 1 . PRO 7 7 17581 1 . LYS 8 8 17581 1 . GLY 9 9 17581 1 . CYS 10 10 17581 1 . SER 11 11 17581 1 . SER 12 12 17581 1 . LYS 13 13 17581 1 . TRP 14 14 17581 1 . CYS 15 15 17581 1 . ARG 16 16 17581 1 . ASP 17 17 17581 1 . HIS 18 18 17581 1 . ALA 19 19 17581 1 . ARG 20 20 17581 1 . CYS 21 21 17581 1 . CYS 22 22 17581 1 . PCA 23 23 17581 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 17581 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MU-CONOTOXIN_CNIIIC . 101297 organism . 'Conus consors' gastropods . . Eukaryota Metazoa Conus consors . . . . . . . . . . . . . . . . . . Venom . . 17581 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 17581 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MU-CONOTOXIN_CNIIIC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . n/a . . . . . . VENOM . . 17581 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 17581 _Chem_comp.ID PCA _Chem_comp.Provenance . _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _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 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 8 14:32:33 2011 ; _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 17581 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17581 PCA InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H InChI InChI 1.02b 17581 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 17581 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 17581 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 17581 PCA ODHCTXKNWHHXJC-NEWVVPMODF InChIKey InChI 1.02b 17581 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17581 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 17581 PCA 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 0 . . . . no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 17581 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 17581 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 17581 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 17581 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 17581 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 17581 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 17581 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 17581 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 17581 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 17581 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 17581 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 17581 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 17581 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 17581 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 17581 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 17581 PCA 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 no N 1 . 17581 PCA 2 . SING N CD no N 2 . 17581 PCA 3 . SING N H no N 3 . 17581 PCA 4 . SING CA CB no N 4 . 17581 PCA 5 . SING CA C no N 5 . 17581 PCA 6 . SING CA HA no N 6 . 17581 PCA 7 . SING CB CG no N 7 . 17581 PCA 8 . SING CB HB2 no N 8 . 17581 PCA 9 . SING CB HB3 no N 9 . 17581 PCA 10 . SING CG CD no N 10 . 17581 PCA 11 . SING CG HG2 no N 11 . 17581 PCA 12 . SING CG HG3 no N 12 . 17581 PCA 13 . DOUB CD OE no N 13 . 17581 PCA 14 . DOUB C O no N 14 . 17581 PCA 15 . SING C OXT no N 15 . 17581 PCA 16 . SING OXT HXT no N 16 . 17581 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17581 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.3 mmol/l' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95 % H2O/5%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 MU-CONOTOXIN_CNIIIC '[U-13C; U-15N]' . . 1 $MU-CONOTOXIN_CNIIIC . . 1.3 . . mM . . . . 17581 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 17581 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [4.0], temp [278], pressure [0.0], ionStrength [0.0]' 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' 0.0 . mM 17581 1 pH 4.000 . pH 17581 1 pressure 1 . atm 17581 1 temperature 278.000 . K 17581 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 17581 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 17581 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17581 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17581 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details 'Water refinement using scripts from the RECOORD structure determination and water refinement protocol' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . 17581 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17581 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17581 _Software.ID 3 _Software.Name CYANA _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17581 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17581 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17581 _Software.ID 4 _Software.Name SPARKY _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17581 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17581 4 stop_ save_ save_restrained_molecular_dynamics _Method.Sf_category method _Method.Sf_framecode restrained_molecular_dynamics _Method.Entry_ID 17581 _Method.ID 1 _Method.Derivation_type . _Method.Details 'restrained molecular dynamics' _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17581 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 17581 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 750 . . . 17581 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 17581 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17581 1 2 DQF-COSY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17581 1 3 e-COSY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17581 1 4 TOCSY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17581 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17581 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID 1 _NMR_spec_expt.Method_label $restrained_molecular_dynamics _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17581 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 1 . . . . . . . . . 17581 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_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 17581 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2yen/ebi/CnIIIC_6.CSonly.csh' _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 NOESY 1 $sample_1 solution 17581 1 2 DQF-COSY 1 $sample_1 solution 17581 1 3 e-COSY 1 $sample_1 solution 17581 1 4 TOCSY 1 $sample_1 solution 17581 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 2 2 GLY H H 1 8.424 . . 1 . 6 . . 2 GLY H . 17581 1 2 . 1 1 2 2 GLY HA2 H 1 3.756 . . 1 . 7 . . 2 GLY HA2 . 17581 1 3 . 1 1 2 2 GLY HA3 H 1 3.756 . . 1 . 8 . . 2 GLY HA3 . 17581 1 4 . 1 1 3 3 CYS CB C 13 35.118 . . 1 . 9 . . 3 CYS CB . 17581 1 5 . 1 1 3 3 CYS H H 1 8.260 . . 1 . 10 . . 3 CYS H . 17581 1 6 . 1 1 3 3 CYS HA H 1 4.827 . . 1 . 11 . . 3 CYS HA . 17581 1 7 . 1 1 3 3 CYS HB2 H 1 2.813 . . 2 . 12 . . 3 CYS HB2 . 17581 1 8 . 1 1 3 3 CYS HB3 H 1 2.536 . . 2 . 13 . . 3 CYS HB3 . 17581 1 9 . 1 1 4 4 CYS H H 1 8.134 . . 1 . 14 . . 4 CYS H . 17581 1 10 . 1 1 4 4 CYS HA H 1 4.087 . . 1 . 15 . . 4 CYS HA . 17581 1 11 . 1 1 4 4 CYS HB2 H 1 3.420 . . 2 . 16 . . 4 CYS HB2 . 17581 1 12 . 1 1 4 4 CYS HB3 H 1 2.896 . . 2 . 17 . . 4 CYS HB3 . 17581 1 13 . 1 1 5 5 ASN H H 1 7.678 . . 1 . 18 . . 5 ASN H . 17581 1 14 . 1 1 5 5 ASN HA H 1 4.663 . . 1 . 19 . . 5 ASN HA . 17581 1 15 . 1 1 5 5 ASN HB2 H 1 2.519 . . 2 . 20 . . 5 ASN HB2 . 17581 1 16 . 1 1 5 5 ASN HB3 H 1 2.431 . . 2 . 21 . . 5 ASN HB3 . 17581 1 17 . 1 1 5 5 ASN HD21 H 1 7.369 . . 1 . 22 . . 5 ASN HD21 . 17581 1 18 . 1 1 5 5 ASN HD22 H 1 6.713 . . 1 . 23 . . 5 ASN HD22 . 17581 1 19 . 1 1 6 6 GLY H H 1 8.136 . . 1 . 24 . . 6 GLY H . 17581 1 20 . 1 1 6 6 GLY HA2 H 1 4.050 . . 2 . 25 . . 6 GLY HA2 . 17581 1 21 . 1 1 6 6 GLY HA3 H 1 3.716 . . 2 . 26 . . 6 GLY HA3 . 17581 1 22 . 1 1 7 7 PRO CD C 13 46.848 . . 1 . 27 . . 7 PRO CD . 17581 1 23 . 1 1 7 7 PRO HA H 1 4.142 . . 1 . 28 . . 7 PRO HA . 17581 1 24 . 1 1 7 7 PRO HB2 H 1 2.103 . . 2 . 29 . . 7 PRO HB2 . 17581 1 25 . 1 1 7 7 PRO HB3 H 1 1.712 . . 2 . 30 . . 7 PRO HB3 . 17581 1 26 . 1 1 7 7 PRO HD2 H 1 3.472 . . 2 . 31 . . 7 PRO HD2 . 17581 1 27 . 1 1 7 7 PRO HD3 H 1 3.332 . . 2 . 32 . . 7 PRO HD3 . 17581 1 28 . 1 1 7 7 PRO HG2 H 1 1.806 . . 2 . 33 . . 7 PRO HG2 . 17581 1 29 . 1 1 7 7 PRO HG3 H 1 1.733 . . 2 . 34 . . 7 PRO HG3 . 17581 1 30 . 1 1 8 8 LYS CG C 13 22.205 . . 1 . 35 . . 8 LYS CG . 17581 1 31 . 1 1 8 8 LYS H H 1 8.504 . . 1 . 36 . . 8 LYS H . 17581 1 32 . 1 1 8 8 LYS HA H 1 4.349 . . 1 . 37 . . 8 LYS HA . 17581 1 33 . 1 1 8 8 LYS HB2 H 1 1.809 . . 2 . 38 . . 8 LYS HB2 . 17581 1 34 . 1 1 8 8 LYS HB3 H 1 1.496 . . 2 . 39 . . 8 LYS HB3 . 17581 1 35 . 1 1 8 8 LYS HD2 H 1 1.390 . . 1 . 40 . . 8 LYS HD2 . 17581 1 36 . 1 1 8 8 LYS HD3 H 1 1.390 . . 1 . 41 . . 8 LYS HD3 . 17581 1 37 . 1 1 8 8 LYS HE2 H 1 2.700 . . 1 . 42 . . 8 LYS HE2 . 17581 1 38 . 1 1 8 8 LYS HE3 H 1 2.700 . . 1 . 43 . . 8 LYS HE3 . 17581 1 39 . 1 1 8 8 LYS HG2 H 1 1.162 . . 2 . 44 . . 8 LYS HG2 . 17581 1 40 . 1 1 8 8 LYS HG3 H 1 1.085 . . 2 . 45 . . 8 LYS HG3 . 17581 1 41 . 1 1 9 9 GLY H H 1 7.702 . . 1 . 46 . . 9 GLY H . 17581 1 42 . 1 1 9 9 GLY HA2 H 1 3.834 . . 2 . 47 . . 9 GLY HA2 . 17581 1 43 . 1 1 9 9 GLY HA3 H 1 3.534 . . 2 . 48 . . 9 GLY HA3 . 17581 1 44 . 1 1 10 10 CYS H H 1 8.318 . . 1 . 49 . . 10 CYS H . 17581 1 45 . 1 1 10 10 CYS HA H 1 4.651 . . 1 . 50 . . 10 CYS HA . 17581 1 46 . 1 1 10 10 CYS HB2 H 1 2.472 . . 2 . 51 . . 10 CYS HB2 . 17581 1 47 . 1 1 10 10 CYS HB3 H 1 3.110 . . 2 . 52 . . 10 CYS HB3 . 17581 1 48 . 1 1 11 11 SER H H 1 7.628 . . 1 . 53 . . 11 SER H . 17581 1 49 . 1 1 11 11 SER HA H 1 4.050 . . 1 . 54 . . 11 SER HA . 17581 1 50 . 1 1 11 11 SER HB2 H 1 3.699 . . 1 . 55 . . 11 SER HB2 . 17581 1 51 . 1 1 11 11 SER HB3 H 1 3.699 . . 1 . 56 . . 11 SER HB3 . 17581 1 52 . 1 1 12 12 SER H H 1 8.079 . . 1 . 57 . . 12 SER H . 17581 1 53 . 1 1 12 12 SER HA H 1 4.356 . . 1 . 58 . . 12 SER HA . 17581 1 54 . 1 1 12 12 SER HB2 H 1 4.083 . . 2 . 59 . . 12 SER HB2 . 17581 1 55 . 1 1 12 12 SER HB3 H 1 3.778 . . 2 . 60 . . 12 SER HB3 . 17581 1 56 . 1 1 13 13 LYS CA C 13 56.713 . . 1 . 61 . . 13 LYS CA . 17581 1 57 . 1 1 13 13 LYS H H 1 8.794 . . 1 . 62 . . 13 LYS H . 17581 1 58 . 1 1 13 13 LYS HA H 1 3.578 . . 1 . 63 . . 13 LYS HA . 17581 1 59 . 1 1 13 13 LYS HB2 H 1 1.623 . . 1 . 64 . . 13 LYS HB2 . 17581 1 60 . 1 1 13 13 LYS HB3 H 1 1.623 . . 1 . 65 . . 13 LYS HB3 . 17581 1 61 . 1 1 13 13 LYS HD2 H 1 1.400 . . 2 . 66 . . 13 LYS HD2 . 17581 1 62 . 1 1 13 13 LYS HD3 H 1 1.490 . . 2 . 67 . . 13 LYS HD3 . 17581 1 63 . 1 1 13 13 LYS HE2 H 1 2.770 . . 1 . 68 . . 13 LYS HE2 . 17581 1 64 . 1 1 13 13 LYS HE3 H 1 2.770 . . 1 . 69 . . 13 LYS HE3 . 17581 1 65 . 1 1 13 13 LYS HG2 H 1 1.172 . . 1 . 70 . . 13 LYS HG2 . 17581 1 66 . 1 1 13 13 LYS HG3 H 1 1.172 . . 1 . 71 . . 13 LYS HG3 . 17581 1 67 . 1 1 14 14 TRP CB C 13 26.255 . . 1 . 72 . . 14 TRP CB . 17581 1 68 . 1 1 14 14 TRP H H 1 8.587 . . 1 . 73 . . 14 TRP H . 17581 1 69 . 1 1 14 14 TRP HA H 1 4.020 . . 1 . 74 . . 14 TRP HA . 17581 1 70 . 1 1 14 14 TRP HB2 H 1 3.154 . . 2 . 75 . . 14 TRP HB2 . 17581 1 71 . 1 1 14 14 TRP HB3 H 1 2.933 . . 2 . 76 . . 14 TRP HB3 . 17581 1 72 . 1 1 14 14 TRP HD1 H 1 6.914 . . 1 . 77 . . 14 TRP HD1 . 17581 1 73 . 1 1 14 14 TRP HE1 H 1 9.853 . . 1 . 78 . . 14 TRP HE1 . 17581 1 74 . 1 1 14 14 TRP HE3 H 1 7.084 . . 1 . 79 . . 14 TRP HE3 . 17581 1 75 . 1 1 14 14 TRP HH2 H 1 6.790 . . 1 . 80 . . 14 TRP HH2 . 17581 1 76 . 1 1 14 14 TRP HZ3 H 1 6.864 . . 1 . 81 . . 14 TRP HZ3 . 17581 1 77 . 1 1 15 15 CYS CB C 13 33.477 . . 1 . 82 . . 15 CYS CB . 17581 1 78 . 1 1 15 15 CYS H H 1 7.819 . . 1 . 83 . . 15 CYS H . 17581 1 79 . 1 1 15 15 CYS HA H 1 4.253 . . 1 . 84 . . 15 CYS HA . 17581 1 80 . 1 1 15 15 CYS HB2 H 1 3.220 . . 2 . 85 . . 15 CYS HB2 . 17581 1 81 . 1 1 15 15 CYS HB3 H 1 2.774 . . 2 . 86 . . 15 CYS HB3 . 17581 1 82 . 1 1 16 16 ARG CD C 13 40.632 . . 1 . 87 . . 16 ARG CD . 17581 1 83 . 1 1 16 16 ARG H H 1 8.040 . . 1 . 88 . . 16 ARG H . 17581 1 84 . 1 1 16 16 ARG HA H 1 3.522 . . 1 . 89 . . 16 ARG HA . 17581 1 85 . 1 1 16 16 ARG HB2 H 1 1.632 . . 2 . 90 . . 16 ARG HB2 . 17581 1 86 . 1 1 16 16 ARG HB3 H 1 1.589 . . 2 . 91 . . 16 ARG HB3 . 17581 1 87 . 1 1 16 16 ARG HD2 H 1 3.002 . . 2 . 92 . . 16 ARG HD2 . 17581 1 88 . 1 1 16 16 ARG HD3 H 1 2.907 . . 2 . 93 . . 16 ARG HD3 . 17581 1 89 . 1 1 16 16 ARG HE H 1 6.852 . . 1 . 94 . . 16 ARG HE . 17581 1 90 . 1 1 16 16 ARG HG2 H 1 1.590 . . 2 . 95 . . 16 ARG HG2 . 17581 1 91 . 1 1 16 16 ARG HG3 H 1 1.320 . . 2 . 96 . . 16 ARG HG3 . 17581 1 92 . 1 1 17 17 ASP CB C 13 37.408 . . 1 . 97 . . 17 ASP CB . 17581 1 93 . 1 1 17 17 ASP H H 1 7.929 . . 1 . 98 . . 17 ASP H . 17581 1 94 . 1 1 17 17 ASP HA H 1 4.042 . . 1 . 99 . . 17 ASP HA . 17581 1 95 . 1 1 17 17 ASP HB2 H 1 2.007 . . 2 . 100 . . 17 ASP HB2 . 17581 1 96 . 1 1 17 17 ASP HB3 H 1 1.601 . . 2 . 101 . . 17 ASP HB3 . 17581 1 97 . 1 1 18 18 HIS CB C 13 26.365 . . 1 . 102 . . 18 HIS CB . 17581 1 98 . 1 1 18 18 HIS H H 1 7.442 . . 1 . 103 . . 18 HIS H . 17581 1 99 . 1 1 18 18 HIS HA H 1 4.196 . . 1 . 104 . . 18 HIS HA . 17581 1 100 . 1 1 18 18 HIS HB2 H 1 2.299 . . 2 . 105 . . 18 HIS HB2 . 17581 1 101 . 1 1 18 18 HIS HB3 H 1 1.087 . . 2 . 106 . . 18 HIS HB3 . 17581 1 102 . 1 1 18 18 HIS HD2 H 1 5.988 . . 1 . 107 . . 18 HIS HD2 . 17581 1 103 . 1 1 18 18 HIS HE1 H 1 8.103 . . 1 . 108 . . 18 HIS HE1 . 17581 1 104 . 1 1 19 19 ALA CB C 13 17.574 . . 1 . 109 . . 19 ALA CB . 17581 1 105 . 1 1 19 19 ALA H H 1 8.272 . . 1 . 110 . . 19 ALA H . 17581 1 106 . 1 1 19 19 ALA HA H 1 4.494 . . 1 . 111 . . 19 ALA HA . 17581 1 107 . 1 1 19 19 ALA HB1 H 1 1.402 . . 1 . 112 . . 19 ALA HB1 . 17581 1 108 . 1 1 19 19 ALA HB2 H 1 1.402 . . 1 . 112 . . 19 ALA HB2 . 17581 1 109 . 1 1 19 19 ALA HB3 H 1 1.402 . . 1 . 112 . . 19 ALA HB3 . 17581 1 110 . 1 1 20 20 ARG H H 1 9.089 . . 1 . 113 . . 20 ARG H . 17581 1 111 . 1 1 20 20 ARG HA H 1 3.754 . . 1 . 114 . . 20 ARG HA . 17581 1 112 . 1 1 20 20 ARG HB2 H 1 1.632 . . 1 . 115 . . 20 ARG HB2 . 17581 1 113 . 1 1 20 20 ARG HB3 H 1 1.632 . . 1 . 116 . . 20 ARG HB3 . 17581 1 114 . 1 1 20 20 ARG HG2 H 1 1.482 . . 2 . 117 . . 20 ARG HG2 . 17581 1 115 . 1 1 20 20 ARG HG3 H 1 1.406 . . 2 . 118 . . 20 ARG HG3 . 17581 1 116 . 1 1 21 21 CYS H H 1 8.146 . . 1 . 119 . . 21 CYS H . 17581 1 117 . 1 1 21 21 CYS HA H 1 4.275 . . 1 . 120 . . 21 CYS HA . 17581 1 118 . 1 1 21 21 CYS HB2 H 1 3.519 . . 2 . 121 . . 21 CYS HB2 . 17581 1 119 . 1 1 21 21 CYS HB3 H 1 2.803 . . 2 . 122 . . 21 CYS HB3 . 17581 1 120 . 1 1 22 22 CYS CB C 13 35.546 . . 1 . 123 . . 22 CYS CB . 17581 1 121 . 1 1 22 22 CYS H H 1 7.471 . . 1 . 124 . . 22 CYS H . 17581 1 122 . 1 1 22 22 CYS HA H 1 4.692 . . 1 . 125 . . 22 CYS HA . 17581 1 123 . 1 1 22 22 CYS HB2 H 1 3.067 . . 2 . 126 . . 22 CYS HB2 . 17581 1 124 . 1 1 22 22 CYS HB3 H 1 2.761 . . 2 . 127 . . 22 CYS HB3 . 17581 1 125 . 1 1 23 23 PCA HA H 1 4.047 . . 1 . 1 . . 23 PCA HA . 17581 1 126 . 1 1 23 23 PCA HB3 H 1 1.836 . . 1 . 2 . . 23 PCA HB3 . 17581 1 127 . 1 1 23 23 PCA HG3 H 1 1.938 . . 1 . 4 . . 23 PCA HG3 . 17581 1 stop_ save_