data_5881 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5881 _Entry.Title ; Structural basis for tetrodotoxin-resistant sodium channel binding by mu-conotoxin SmIIIA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-07-24 _Entry.Accession_date 2003-07-25 _Entry.Last_release_date 2003-07-25 _Entry.Original_release_date 2003-07-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 David Keizer . W. . . 5881 2 Peter West . J. . . 5881 3 Erinna Lee . F. . . 5881 4 Baldomero Olivera . M. . . 5881 5 Grzegorz Bulaj . . . . 5881 6 Raymond Norton . S. . . 5881 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5881 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 257 5881 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 3 . . 2008-08-11 2003-07-24 update BMRB 'Updating non-standard residue' 5881 2 . . 2008-07-17 2003-07-24 update BMRB 'Updating non-standard residue' 5881 1 . . 2003-09-16 2003-07-24 original author . 5881 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5881 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12970353 _Citation.Full_citation . _Citation.Title ; Structural basis for tetrodotoxin-resistant sodium channel binding by mu-conotoxin SmIIIA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 47 _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 46805 _Citation.Page_last 46813 _Citation.Year 2003 _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 David Keizer . W. . . 5881 1 2 Peter West . J. . . 5881 1 3 Erinna Lee . F. . . 5881 1 4 Doju Yoshikami . . . . 5881 1 5 Baldomero Olivera . M. . . 5881 1 6 Grzegorz Bulaj . . . . 5881 1 7 Raymond Norton . S. . . 5881 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SmIIIA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SmIIIA _Assembly.Entry_ID 5881 _Assembly.ID 1 _Assembly.Name SmIIIA _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5881 1 stop_ 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 SmIIIA 1 $SmIIIA . . . native . . . . . 5881 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 5881 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 5881 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 5881 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1Q2J . . . . . . 5881 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SmIIIA abbreviation 5881 1 SmIIIA system 5881 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SmIIIA _Entity.Sf_category entity _Entity.Sf_framecode SmIIIA _Entity.Entry_ID 5881 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SmIIIA mu-conotoxin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XRCCNGRRGCSSRWCRDHSR CC ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Contains pyroglutamate at position 1.' _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-01-16 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 . . PDB 1Q2J . 'A Chain A, Structural Basis ForTetrodotoxin-Resistant Sodium Channel Binding ByMu-Conotoxin Smiiia' . . . . . 100.00 22 100 100 2e-07 . . . . 5881 1 . . SWISS-PROT P60207 . 'CXM3A_CONSE Mu-conotoxin SmIIIA precursor' . . . . . 70.97 31 100 100 2e-07 . . . . 5881 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SmIIIA abbreviation 5881 1 'SmIIIA mu-conotoxin' common 5881 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 . PCA . 5881 1 2 . ARG . 5881 1 3 . CYS . 5881 1 4 . CYS . 5881 1 5 . ASN . 5881 1 6 . GLY . 5881 1 7 . ARG . 5881 1 8 . ARG . 5881 1 9 . GLY . 5881 1 10 . CYS . 5881 1 11 . SER . 5881 1 12 . SER . 5881 1 13 . ARG . 5881 1 14 . TRP . 5881 1 15 . CYS . 5881 1 16 . ARG . 5881 1 17 . ASP . 5881 1 18 . HIS . 5881 1 19 . SER . 5881 1 20 . ARG . 5881 1 21 . CYS . 5881 1 22 . CYS . 5881 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 . PCA 1 1 5881 1 . ARG 2 2 5881 1 . CYS 3 3 5881 1 . CYS 4 4 5881 1 . ASN 5 5 5881 1 . GLY 6 6 5881 1 . ARG 7 7 5881 1 . ARG 8 8 5881 1 . GLY 9 9 5881 1 . CYS 10 10 5881 1 . SER 11 11 5881 1 . SER 12 12 5881 1 . ARG 13 13 5881 1 . TRP 14 14 5881 1 . CYS 15 15 5881 1 . ARG 16 16 5881 1 . ASP 17 17 5881 1 . HIS 18 18 5881 1 . SER 19 19 5881 1 . ARG 20 20 5881 1 . CYS 21 21 5881 1 . CYS 22 22 5881 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 5881 _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 $SmIIIA . 89452 organism . 'Conus stercusmuscarum' 'Conus stercusmuscarum' . . Eukaryota Metazoa Conus stercusmuscarum . . . . . . . . . . . . . 5881 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 5881 _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 $SmIIIA . 'chemical synthesis' . . . . . . . . . . . . . . . . 5881 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 5881 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _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 2011-06-04 _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.Atom_nomenclature_source . _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 Wed Jul 27 14:45:42 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 5881 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5881 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 5881 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 5881 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 5881 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 5881 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 5881 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 5881 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 5881 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 . 5881 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 5881 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 5881 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 5881 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 5881 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 5881 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 5881 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 5881 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 5881 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 5881 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 5881 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 5881 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 5881 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 5881 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 5881 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 5881 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 . 5881 PCA 2 . SING N CD no N 2 . 5881 PCA 3 . SING N H no N 3 . 5881 PCA 4 . SING CA CB no N 4 . 5881 PCA 5 . SING CA C no N 5 . 5881 PCA 6 . SING CA HA no N 6 . 5881 PCA 7 . SING CB CG no N 7 . 5881 PCA 8 . SING CB HB2 no N 8 . 5881 PCA 9 . SING CB HB3 no N 9 . 5881 PCA 10 . SING CG CD no N 10 . 5881 PCA 11 . SING CG HG2 no N 11 . 5881 PCA 12 . SING CG HG3 no N 12 . 5881 PCA 13 . DOUB CD OE no N 13 . 5881 PCA 14 . DOUB C O no N 14 . 5881 PCA 15 . SING C OXT no N 15 . 5881 PCA 16 . SING OXT HXT no N 16 . 5881 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5881 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'SmIIIA mu-conotoxin' . . . 1 $SmIIIA . . 0.9 . . mM . . . . 5881 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5881 _Sample_condition_list.ID 1 _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 pH 4.70 0.02 n/a 5881 1 temperature 278 0.1 K 5881 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 5881 _Sample_condition_list.ID 2 _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 pH 3.30 0.01 n/a 5881 2 temperature 278 0.1 K 5881 2 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 5881 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5881 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5881 _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 NMR_spectrometer_1 Bruker AMX . 500 . . . 5881 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 5881 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 5881 _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 '2D 1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 5881 1 2 '2D 1H-1H E.COSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 5881 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 5881 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 5881 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5881 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5881 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5881 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '2D 1H-1H DQF-COSY' 1 $sample_1 . 5881 1 2 '2D 1H-1H E.COSY' 1 $sample_1 . 5881 1 3 '2D 1H-1H NOESY' 1 $sample_1 . 5881 1 4 '2D 1H-1H TOCSY' 1 $sample_1 . 5881 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.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 PCA H H 1 7.89 0.02 . 1 . . . . . . . . . 5881 1 2 . 1 1 1 1 PCA HA H 1 4.35 0.02 . 1 . . . . . . . . . 5881 1 3 . 1 1 1 1 PCA HB2 H 1 2.07 0.02 . 2 . . . . . . . . . 5881 1 4 . 1 1 1 1 PCA HB3 H 1 2.20 0.02 . 2 . . . . . . . . . 5881 1 5 . 1 1 1 1 PCA HG2 H 1 2.48 0.02 . 2 . . . . . . . . . 5881 1 6 . 1 1 1 1 PCA HG3 H 1 2.48 0.02 . 2 . . . . . . . . . 5881 1 7 . 1 1 2 2 ARG H H 1 8.71 0.02 . 1 . . . . . . . . . 5881 1 8 . 1 1 2 2 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . . 5881 1 9 . 1 1 2 2 ARG HB2 H 1 1.87 0.02 . 1 . . . . . . . . . 5881 1 10 . 1 1 2 2 ARG HB3 H 1 1.87 0.02 . 1 . . . . . . . . . 5881 1 11 . 1 1 2 2 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . . 5881 1 12 . 1 1 2 2 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . . 5881 1 13 . 1 1 2 2 ARG HD2 H 1 3.07 0.02 . 1 . . . . . . . . . 5881 1 14 . 1 1 2 2 ARG HD3 H 1 3.07 0.02 . 1 . . . . . . . . . 5881 1 15 . 1 1 2 2 ARG HE H 1 7.12 0.02 . 1 . . . . . . . . . 5881 1 16 . 1 1 3 3 CYS H H 1 8.58 0.02 . 1 . . . . . . . . . 5881 1 17 . 1 1 3 3 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . . 5881 1 18 . 1 1 3 3 CYS HB2 H 1 3.10 0.02 . 2 . . . . . . . . . 5881 1 19 . 1 1 3 3 CYS HB3 H 1 3.31 0.02 . 2 . . . . . . . . . 5881 1 20 . 1 1 4 4 CYS H H 1 8.32 0.02 . 1 . . . . . . . . . 5881 1 21 . 1 1 4 4 CYS HA H 1 4.52 0.02 . 1 . . . . . . . . . 5881 1 22 . 1 1 4 4 CYS HB2 H 1 3.14 0.02 . 2 . . . . . . . . . 5881 1 23 . 1 1 4 4 CYS HB3 H 1 3.50 0.02 . 2 . . . . . . . . . 5881 1 24 . 1 1 5 5 ASN H H 1 8.22 0.02 . 1 . . . . . . . . . 5881 1 25 . 1 1 5 5 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . . 5881 1 26 . 1 1 5 5 ASN HB2 H 1 2.72 0.02 . 2 . . . . . . . . . 5881 1 27 . 1 1 5 5 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . . 5881 1 28 . 1 1 5 5 ASN HD21 H 1 7.68 0.02 . 2 . . . . . . . . . 5881 1 29 . 1 1 5 5 ASN HD22 H 1 6.99 0.02 . 2 . . . . . . . . . 5881 1 30 . 1 1 6 6 GLY H H 1 8.55 0.02 . 1 . . . . . . . . . 5881 1 31 . 1 1 6 6 GLY HA2 H 1 4.18 0.02 . 2 . . . . . . . . . 5881 1 32 . 1 1 6 6 GLY HA3 H 1 3.89 0.02 . 2 . . . . . . . . . 5881 1 33 . 1 1 7 7 ARG H H 1 8.80 0.02 . 1 . . . . . . . . . 5881 1 34 . 1 1 7 7 ARG HA H 1 4.23 0.02 . 1 . . . . . . . . . 5881 1 35 . 1 1 7 7 ARG HB2 H 1 1.84 0.02 . 1 . . . . . . . . . 5881 1 36 . 1 1 7 7 ARG HB3 H 1 1.84 0.02 . 1 . . . . . . . . . 5881 1 37 . 1 1 7 7 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . . 5881 1 38 . 1 1 7 7 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . . 5881 1 39 . 1 1 7 7 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . . 5881 1 40 . 1 1 7 7 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . . 5881 1 41 . 1 1 7 7 ARG HE H 1 6.99 0.02 . 1 . . . . . . . . . 5881 1 42 . 1 1 8 8 ARG H H 1 8.68 0.02 . 1 . . . . . . . . . 5881 1 43 . 1 1 8 8 ARG HA H 1 4.44 0.02 . 1 . . . . . . . . . 5881 1 44 . 1 1 8 8 ARG HB2 H 1 1.85 0.02 . 2 . . . . . . . . . 5881 1 45 . 1 1 8 8 ARG HB3 H 1 2.06 0.02 . 2 . . . . . . . . . 5881 1 46 . 1 1 8 8 ARG HG2 H 1 1.67 0.02 . 1 . . . . . . . . . 5881 1 47 . 1 1 8 8 ARG HG3 H 1 1.67 0.02 . 1 . . . . . . . . . 5881 1 48 . 1 1 8 8 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 1 49 . 1 1 8 8 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 1 50 . 1 1 8 8 ARG HE H 1 7.27 0.02 . 1 . . . . . . . . . 5881 1 51 . 1 1 9 9 GLY H H 1 8.13 0.02 . 1 . . . . . . . . . 5881 1 52 . 1 1 9 9 GLY HA2 H 1 4.09 0.02 . 2 . . . . . . . . . 5881 1 53 . 1 1 9 9 GLY HA3 H 1 3.91 0.02 . 2 . . . . . . . . . 5881 1 54 . 1 1 10 10 CYS H H 1 8.33 0.02 . 1 . . . . . . . . . 5881 1 55 . 1 1 10 10 CYS HA H 1 4.86 0.02 . 1 . . . . . . . . . 5881 1 56 . 1 1 10 10 CYS HB2 H 1 2.84 0.02 . 2 . . . . . . . . . 5881 1 57 . 1 1 10 10 CYS HB3 H 1 3.39 0.02 . 2 . . . . . . . . . 5881 1 58 . 1 1 11 11 SER H H 1 8.11 0.02 . 1 . . . . . . . . . 5881 1 59 . 1 1 11 11 SER HA H 1 4.68 0.02 . 1 . . . . . . . . . 5881 1 60 . 1 1 11 11 SER HB2 H 1 4.06 0.02 . 2 . . . . . . . . . 5881 1 61 . 1 1 11 11 SER HB3 H 1 4.33 0.02 . 2 . . . . . . . . . 5881 1 62 . 1 1 12 12 SER HA H 1 4.33 0.02 . 1 . . . . . . . . . 5881 1 63 . 1 1 12 12 SER HB2 H 1 4.06 0.02 . 1 . . . . . . . . . 5881 1 64 . 1 1 12 12 SER HB3 H 1 4.06 0.02 . 1 . . . . . . . . . 5881 1 65 . 1 1 13 13 ARG H H 1 9.12 0.02 . 1 . . . . . . . . . 5881 1 66 . 1 1 13 13 ARG HA H 1 3.88 0.02 . 1 . . . . . . . . . 5881 1 67 . 1 1 13 13 ARG HB2 H 1 1.95 0.02 . 1 . . . . . . . . . 5881 1 68 . 1 1 13 13 ARG HB3 H 1 1.95 0.02 . 1 . . . . . . . . . 5881 1 69 . 1 1 13 13 ARG HG2 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 1 70 . 1 1 13 13 ARG HG3 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 1 71 . 1 1 13 13 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 1 72 . 1 1 13 13 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 1 73 . 1 1 13 13 ARG HE H 1 7.64 0.02 . 1 . . . . . . . . . 5881 1 74 . 1 1 13 13 ARG HH11 H 1 6.76 0.02 . 1 . . . . . . . . . 5881 1 75 . 1 1 13 13 ARG HH12 H 1 6.76 0.02 . 1 . . . . . . . . . 5881 1 76 . 1 1 13 13 ARG HH21 H 1 6.67 0.02 . 1 . . . . . . . . . 5881 1 77 . 1 1 13 13 ARG HH22 H 1 6.67 0.02 . 1 . . . . . . . . . 5881 1 78 . 1 1 14 14 TRP H H 1 8.02 0.02 . 1 . . . . . . . . . 5881 1 79 . 1 1 14 14 TRP HA H 1 4.49 0.02 . 1 . . . . . . . . . 5881 1 80 . 1 1 14 14 TRP HB2 H 1 3.16 0.02 . 2 . . . . . . . . . 5881 1 81 . 1 1 14 14 TRP HB3 H 1 3.42 0.02 . 2 . . . . . . . . . 5881 1 82 . 1 1 14 14 TRP HD1 H 1 7.20 0.02 . 1 . . . . . . . . . 5881 1 83 . 1 1 14 14 TRP HE3 H 1 7.33 0.02 . 1 . . . . . . . . . 5881 1 84 . 1 1 14 14 TRP HE1 H 1 10.09 0.02 . 1 . . . . . . . . . 5881 1 85 . 1 1 14 14 TRP HZ3 H 1 7.12 0.02 . 1 . . . . . . . . . 5881 1 86 . 1 1 14 14 TRP HZ2 H 1 7.15 0.02 . 1 . . . . . . . . . 5881 1 87 . 1 1 14 14 TRP HH2 H 1 7.07 0.02 . 1 . . . . . . . . . 5881 1 88 . 1 1 15 15 CYS H H 1 8.85 0.02 . 1 . . . . . . . . . 5881 1 89 . 1 1 15 15 CYS HA H 1 4.32 0.02 . 1 . . . . . . . . . 5881 1 90 . 1 1 15 15 CYS HB2 H 1 3.20 0.02 . 1 . . . . . . . . . 5881 1 91 . 1 1 15 15 CYS HB3 H 1 3.20 0.02 . 1 . . . . . . . . . 5881 1 92 . 1 1 16 16 ARG H H 1 8.17 0.02 . 1 . . . . . . . . . 5881 1 93 . 1 1 16 16 ARG HA H 1 3.89 0.02 . 1 . . . . . . . . . 5881 1 94 . 1 1 16 16 ARG HB2 H 1 1.94 0.02 . 1 . . . . . . . . . 5881 1 95 . 1 1 16 16 ARG HB3 H 1 1.94 0.02 . 1 . . . . . . . . . 5881 1 96 . 1 1 16 16 ARG HG2 H 1 1.59 0.02 . 1 . . . . . . . . . 5881 1 97 . 1 1 16 16 ARG HG3 H 1 1.59 0.02 . 1 . . . . . . . . . 5881 1 98 . 1 1 16 16 ARG HD2 H 1 3.29 0.02 . 1 . . . . . . . . . 5881 1 99 . 1 1 16 16 ARG HD3 H 1 3.29 0.02 . 1 . . . . . . . . . 5881 1 100 . 1 1 16 16 ARG HE H 1 7.21 0.02 . 1 . . . . . . . . . 5881 1 101 . 1 1 17 17 ASP H H 1 8.06 0.02 . 1 . . . . . . . . . 5881 1 102 . 1 1 17 17 ASP HA H 1 4.38 0.02 . 1 . . . . . . . . . 5881 1 103 . 1 1 17 17 ASP HB2 H 1 1.91 0.02 . 2 . . . . . . . . . 5881 1 104 . 1 1 17 17 ASP HB3 H 1 2.24 0.02 . 2 . . . . . . . . . 5881 1 105 . 1 1 18 18 HIS H H 1 7.68 0.02 . 1 . . . . . . . . . 5881 1 106 . 1 1 18 18 HIS HA H 1 4.53 0.02 . 1 . . . . . . . . . 5881 1 107 . 1 1 18 18 HIS HB2 H 1 1.29 0.02 . 2 . . . . . . . . . 5881 1 108 . 1 1 18 18 HIS HB3 H 1 2.63 0.02 . 2 . . . . . . . . . 5881 1 109 . 1 1 18 18 HIS HD2 H 1 8.40 0.02 . 1 . . . . . . . . . 5881 1 110 . 1 1 18 18 HIS HE1 H 1 6.29 0.02 . 1 . . . . . . . . . 5881 1 111 . 1 1 19 19 SER H H 1 8.04 0.02 . 1 . . . . . . . . . 5881 1 112 . 1 1 19 19 SER HA H 1 4.83 0.02 . 1 . . . . . . . . . 5881 1 113 . 1 1 19 19 SER HB2 H 1 3.98 0.02 . 2 . . . . . . . . . 5881 1 114 . 1 1 19 19 SER HB3 H 1 4.07 0.02 . 2 . . . . . . . . . 5881 1 115 . 1 1 20 20 ARG H H 1 9.43 0.02 . 1 . . . . . . . . . 5881 1 116 . 1 1 20 20 ARG HA H 1 4.30 0.02 . 1 . . . . . . . . . 5881 1 117 . 1 1 20 20 ARG HB2 H 1 1.89 0.02 . 2 . . . . . . . . . 5881 1 118 . 1 1 20 20 ARG HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 5881 1 119 . 1 1 20 20 ARG HG2 H 1 1.72 0.02 . 1 . . . . . . . . . 5881 1 120 . 1 1 20 20 ARG HG3 H 1 1.72 0.02 . 1 . . . . . . . . . 5881 1 121 . 1 1 21 21 CYS H H 1 8.38 0.02 . 1 . . . . . . . . . 5881 1 122 . 1 1 21 21 CYS HA H 1 4.41 0.02 . 1 . . . . . . . . . 5881 1 123 . 1 1 21 21 CYS HB2 H 1 3.25 0.02 . 2 . . . . . . . . . 5881 1 124 . 1 1 21 21 CYS HB3 H 1 3.51 0.02 . 2 . . . . . . . . . 5881 1 125 . 1 1 22 22 CYS H H 1 7.65 0.02 . 1 . . . . . . . . . 5881 1 126 . 1 1 22 22 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . . 5881 1 127 . 1 1 22 22 CYS HB2 H 1 2.86 0.02 . 2 . . . . . . . . . 5881 1 128 . 1 1 22 22 CYS HB3 H 1 3.33 0.02 . 2 . . . . . . . . . 5881 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5881 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '2D 1H-1H DQF-COSY' 1 $sample_1 . 5881 2 2 '2D 1H-1H E.COSY' 1 $sample_1 . 5881 2 3 '2D 1H-1H NOESY' 1 $sample_1 . 5881 2 4 '2D 1H-1H TOCSY' 1 $sample_1 . 5881 2 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.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 PCA H H 1 7.89 0.02 . 1 . . . . . . . . . 5881 2 2 . 1 1 1 1 PCA HA H 1 4.35 0.02 . 1 . . . . . . . . . 5881 2 3 . 1 1 1 1 PCA HB2 H 1 2.07 0.02 . 2 . . . . . . . . . 5881 2 4 . 1 1 1 1 PCA HB3 H 1 2.20 0.02 . 2 . . . . . . . . . 5881 2 5 . 1 1 1 1 PCA HG2 H 1 2.48 0.02 . 2 . . . . . . . . . 5881 2 6 . 1 1 1 1 PCA HG3 H 1 2.48 0.02 . 2 . . . . . . . . . 5881 2 7 . 1 1 2 2 ARG H H 1 8.71 0.02 . 1 . . . . . . . . . 5881 2 8 . 1 1 2 2 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . . 5881 2 9 . 1 1 2 2 ARG HB2 H 1 1.86 0.02 . 1 . . . . . . . . . 5881 2 10 . 1 1 2 2 ARG HB3 H 1 1.86 0.02 . 1 . . . . . . . . . 5881 2 11 . 1 1 2 2 ARG HG2 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 2 12 . 1 1 2 2 ARG HG3 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 2 13 . 1 1 2 2 ARG HD2 H 1 3.08 0.02 . 1 . . . . . . . . . 5881 2 14 . 1 1 2 2 ARG HD3 H 1 3.08 0.02 . 1 . . . . . . . . . 5881 2 15 . 1 1 2 2 ARG HE H 1 7.12 0.02 . 1 . . . . . . . . . 5881 2 16 . 1 1 3 3 CYS H H 1 8.58 0.02 . 1 . . . . . . . . . 5881 2 17 . 1 1 3 3 CYS HA H 1 4.99 0.02 . 1 . . . . . . . . . 5881 2 18 . 1 1 3 3 CYS HB2 H 1 3.10 0.02 . 2 . . . . . . . . . 5881 2 19 . 1 1 3 3 CYS HB3 H 1 3.31 0.02 . 2 . . . . . . . . . 5881 2 20 . 1 1 4 4 CYS H H 1 8.32 0.02 . 1 . . . . . . . . . 5881 2 21 . 1 1 4 4 CYS HA H 1 4.52 0.02 . 1 . . . . . . . . . 5881 2 22 . 1 1 4 4 CYS HB2 H 1 3.14 0.02 . 2 . . . . . . . . . 5881 2 23 . 1 1 4 4 CYS HB3 H 1 3.50 0.02 . 2 . . . . . . . . . 5881 2 24 . 1 1 5 5 ASN H H 1 8.21 0.02 . 1 . . . . . . . . . 5881 2 25 . 1 1 5 5 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . . 5881 2 26 . 1 1 5 5 ASN HB2 H 1 2.72 0.02 . 2 . . . . . . . . . 5881 2 27 . 1 1 5 5 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . . 5881 2 28 . 1 1 5 5 ASN HD21 H 1 7.68 0.02 . 2 . . . . . . . . . 5881 2 29 . 1 1 5 5 ASN HD22 H 1 6.99 0.02 . 2 . . . . . . . . . 5881 2 30 . 1 1 6 6 GLY H H 1 8.55 0.02 . 1 . . . . . . . . . 5881 2 31 . 1 1 6 6 GLY HA2 H 1 4.19 0.02 . 2 . . . . . . . . . 5881 2 32 . 1 1 6 6 GLY HA3 H 1 3.89 0.02 . 2 . . . . . . . . . 5881 2 33 . 1 1 7 7 ARG H H 1 8.80 0.02 . 1 . . . . . . . . . 5881 2 34 . 1 1 7 7 ARG HA H 1 4.22 0.02 . 1 . . . . . . . . . 5881 2 35 . 1 1 7 7 ARG HB2 H 1 1.85 0.02 . 1 . . . . . . . . . 5881 2 36 . 1 1 7 7 ARG HB3 H 1 1.85 0.02 . 1 . . . . . . . . . 5881 2 37 . 1 1 7 7 ARG HG2 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 2 38 . 1 1 7 7 ARG HG3 H 1 1.69 0.02 . 1 . . . . . . . . . 5881 2 39 . 1 1 7 7 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . . 5881 2 40 . 1 1 7 7 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . . 5881 2 41 . 1 1 7 7 ARG HE H 1 6.99 0.02 . 1 . . . . . . . . . 5881 2 42 . 1 1 8 8 ARG H H 1 8.68 0.02 . 1 . . . . . . . . . 5881 2 43 . 1 1 8 8 ARG HA H 1 4.44 0.02 . 1 . . . . . . . . . 5881 2 44 . 1 1 8 8 ARG HB2 H 1 1.86 0.02 . 2 . . . . . . . . . 5881 2 45 . 1 1 8 8 ARG HB3 H 1 2.06 0.02 . 2 . . . . . . . . . 5881 2 46 . 1 1 8 8 ARG HG2 H 1 1.67 0.02 . 1 . . . . . . . . . 5881 2 47 . 1 1 8 8 ARG HG3 H 1 1.67 0.02 . 1 . . . . . . . . . 5881 2 48 . 1 1 8 8 ARG HD2 H 1 3.23 0.02 . 1 . . . . . . . . . 5881 2 49 . 1 1 8 8 ARG HD3 H 1 3.23 0.02 . 1 . . . . . . . . . 5881 2 50 . 1 1 8 8 ARG HE H 1 7.27 0.02 . 1 . . . . . . . . . 5881 2 51 . 1 1 9 9 GLY H H 1 8.12 0.02 . 1 . . . . . . . . . 5881 2 52 . 1 1 9 9 GLY HA2 H 1 4.08 0.02 . 2 . . . . . . . . . 5881 2 53 . 1 1 9 9 GLY HA3 H 1 3.91 0.02 . 2 . . . . . . . . . 5881 2 54 . 1 1 10 10 CYS H H 1 8.33 0.02 . 1 . . . . . . . . . 5881 2 55 . 1 1 10 10 CYS HA H 1 4.86 0.02 . 1 . . . . . . . . . 5881 2 56 . 1 1 10 10 CYS HB2 H 1 2.84 0.02 . 2 . . . . . . . . . 5881 2 57 . 1 1 10 10 CYS HB3 H 1 3.39 0.02 . 2 . . . . . . . . . 5881 2 58 . 1 1 11 11 SER H H 1 8.13 0.02 . 1 . . . . . . . . . 5881 2 59 . 1 1 11 11 SER HA H 1 4.69 0.02 . 1 . . . . . . . . . 5881 2 60 . 1 1 11 11 SER HB2 H 1 4.07 0.02 . 2 . . . . . . . . . 5881 2 61 . 1 1 11 11 SER HB3 H 1 4.35 0.02 . 2 . . . . . . . . . 5881 2 62 . 1 1 12 12 SER H H 1 8.02 0.02 . 1 . . . . . . . . . 5881 2 63 . 1 1 12 12 SER HA H 1 4.34 0.02 . 1 . . . . . . . . . 5881 2 64 . 1 1 12 12 SER HB2 H 1 3.98 0.02 . 1 . . . . . . . . . 5881 2 65 . 1 1 12 12 SER HB3 H 1 3.98 0.02 . 1 . . . . . . . . . 5881 2 66 . 1 1 13 13 ARG H H 1 9.13 0.02 . 1 . . . . . . . . . 5881 2 67 . 1 1 13 13 ARG HA H 1 3.88 0.02 . 1 . . . . . . . . . 5881 2 68 . 1 1 13 13 ARG HB2 H 1 1.94 0.02 . 1 . . . . . . . . . 5881 2 69 . 1 1 13 13 ARG HB3 H 1 1.94 0.02 . 1 . . . . . . . . . 5881 2 70 . 1 1 13 13 ARG HG2 H 1 1.70 0.02 . 1 . . . . . . . . . 5881 2 71 . 1 1 13 13 ARG HG3 H 1 1.70 0.02 . 1 . . . . . . . . . 5881 2 72 . 1 1 13 13 ARG HD2 H 1 3.24 0.02 . 1 . . . . . . . . . 5881 2 73 . 1 1 13 13 ARG HD3 H 1 3.24 0.02 . 1 . . . . . . . . . 5881 2 74 . 1 1 13 13 ARG HE H 1 7.40 0.02 . 1 . . . . . . . . . 5881 2 75 . 1 1 13 13 ARG HH11 H 1 6.79 0.02 . 1 . . . . . . . . . 5881 2 76 . 1 1 13 13 ARG HH12 H 1 6.79 0.02 . 1 . . . . . . . . . 5881 2 77 . 1 1 13 13 ARG HH21 H 1 6.63 0.02 . 1 . . . . . . . . . 5881 2 78 . 1 1 13 13 ARG HH22 H 1 6.63 0.02 . 1 . . . . . . . . . 5881 2 79 . 1 1 14 14 TRP H H 1 8.07 0.02 . 1 . . . . . . . . . 5881 2 80 . 1 1 14 14 TRP HA H 1 4.49 0.02 . 1 . . . . . . . . . 5881 2 81 . 1 1 14 14 TRP HB2 H 1 3.17 0.02 . 2 . . . . . . . . . 5881 2 82 . 1 1 14 14 TRP HB3 H 1 3.43 0.02 . 2 . . . . . . . . . 5881 2 83 . 1 1 14 14 TRP HD1 H 1 7.20 0.02 . 1 . . . . . . . . . 5881 2 84 . 1 1 14 14 TRP HE3 H 1 7.33 0.02 . 1 . . . . . . . . . 5881 2 85 . 1 1 14 14 TRP HE1 H 1 10.10 0.02 . 1 . . . . . . . . . 5881 2 86 . 1 1 14 14 TRP HZ3 H 1 7.12 0.02 . 1 . . . . . . . . . 5881 2 87 . 1 1 14 14 TRP HZ2 H 1 7.15 0.02 . 1 . . . . . . . . . 5881 2 88 . 1 1 14 14 TRP HH2 H 1 7.07 0.02 . 1 . . . . . . . . . 5881 2 89 . 1 1 15 15 CYS H H 1 8.88 0.02 . 1 . . . . . . . . . 5881 2 90 . 1 1 15 15 CYS HA H 1 4.26 0.02 . 1 . . . . . . . . . 5881 2 91 . 1 1 15 15 CYS HB2 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 2 92 . 1 1 15 15 CYS HB3 H 1 3.22 0.02 . 1 . . . . . . . . . 5881 2 93 . 1 1 16 16 ARG H H 1 8.23 0.02 . 1 . . . . . . . . . 5881 2 94 . 1 1 16 16 ARG HA H 1 3.89 0.02 . 1 . . . . . . . . . 5881 2 95 . 1 1 16 16 ARG HB2 H 1 1.92 0.02 . 1 . . . . . . . . . 5881 2 96 . 1 1 16 16 ARG HB3 H 1 1.92 0.02 . 1 . . . . . . . . . 5881 2 97 . 1 1 16 16 ARG HG2 H 1 1.62 0.02 . 1 . . . . . . . . . 5881 2 98 . 1 1 16 16 ARG HG3 H 1 1.62 0.02 . 1 . . . . . . . . . 5881 2 99 . 1 1 16 16 ARG HD2 H 1 3.29 0.02 . 1 . . . . . . . . . 5881 2 100 . 1 1 16 16 ARG HD3 H 1 3.29 0.02 . 1 . . . . . . . . . 5881 2 101 . 1 1 16 16 ARG HE H 1 7.17 0.02 . 1 . . . . . . . . . 5881 2 102 . 1 1 17 17 ASP H H 1 7.98 0.02 . 1 . . . . . . . . . 5881 2 103 . 1 1 17 17 ASP HA H 1 4.45 0.02 . 1 . . . . . . . . . 5881 2 104 . 1 1 17 17 ASP HB2 H 1 2.12 0.02 . 2 . . . . . . . . . 5881 2 105 . 1 1 17 17 ASP HB3 H 1 2.38 0.02 . 2 . . . . . . . . . 5881 2 106 . 1 1 18 18 HIS H H 1 7.69 0.02 . 1 . . . . . . . . . 5881 2 107 . 1 1 18 18 HIS HA H 1 4.52 0.02 . 1 . . . . . . . . . 5881 2 108 . 1 1 18 18 HIS HB2 H 1 1.30 0.02 . 2 . . . . . . . . . 5881 2 109 . 1 1 18 18 HIS HB3 H 1 2.63 0.02 . 2 . . . . . . . . . 5881 2 110 . 1 1 18 18 HIS HD2 H 1 8.39 0.02 . 1 . . . . . . . . . 5881 2 111 . 1 1 18 18 HIS HE1 H 1 6.24 0.02 . 1 . . . . . . . . . 5881 2 112 . 1 1 19 19 SER H H 1 8.02 0.02 . 1 . . . . . . . . . 5881 2 113 . 1 1 19 19 SER HA H 1 4.85 0.02 . 1 . . . . . . . . . 5881 2 114 . 1 1 19 19 SER HB2 H 1 3.98 0.02 . 2 . . . . . . . . . 5881 2 115 . 1 1 19 19 SER HB3 H 1 4.06 0.02 . 2 . . . . . . . . . 5881 2 116 . 1 1 20 20 ARG H H 1 9.45 0.02 . 1 . . . . . . . . . 5881 2 117 . 1 1 20 20 ARG HA H 1 4.28 0.02 . 1 . . . . . . . . . 5881 2 118 . 1 1 20 20 ARG HB2 H 1 1.89 0.02 . 2 . . . . . . . . . 5881 2 119 . 1 1 20 20 ARG HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 5881 2 120 . 1 1 20 20 ARG HG2 H 1 1.72 0.02 . 1 . . . . . . . . . 5881 2 121 . 1 1 20 20 ARG HG3 H 1 1.72 0.02 . 1 . . . . . . . . . 5881 2 122 . 1 1 21 21 CYS H H 1 8.38 0.02 . 1 . . . . . . . . . 5881 2 123 . 1 1 21 21 CYS HA H 1 4.41 0.02 . 1 . . . . . . . . . 5881 2 124 . 1 1 21 21 CYS HB2 H 1 3.25 0.02 . 2 . . . . . . . . . 5881 2 125 . 1 1 21 21 CYS HB3 H 1 3.51 0.02 . 2 . . . . . . . . . 5881 2 126 . 1 1 22 22 CYS H H 1 7.63 0.02 . 1 . . . . . . . . . 5881 2 127 . 1 1 22 22 CYS HA H 1 4.99 0.02 . 1 . . . . . . . . . 5881 2 128 . 1 1 22 22 CYS HB2 H 1 2.86 0.02 . 2 . . . . . . . . . 5881 2 129 . 1 1 22 22 CYS HB3 H 1 3.32 0.02 . 2 . . . . . . . . . 5881 2 stop_ save_