data_4845 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4845 _Entry.Title ; NMR solution structure of alpha-conotoxin Im1 point mutation variant R11E ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-10-04 _Entry.Accession_date 2000-10-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Jessica Rogers . P. . 4845 2 Peter Luginbuhl . . . 4845 3 Karen Pemberton . . . 4845 4 Patrick Harty . . . 4845 5 David Wemmer . E. . 4845 6 Raymond Stevens . C. . 4845 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4845 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 63 4845 'coupling constants' 11 4845 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 4845 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4420 'alpha-conotoxin Im1' 4845 BMRB 4846 'alpha-conotoxin Im1(R7L)' 4845 BMRB 4847 'alpha-conotoxin Im1(D5N)' 4845 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4845 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure-activity Relationships in a Peptidic Alpha7 Nicotinic Acetylcholine Receptor Antagonist ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 304 _Citation.Journal_issue . _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 911 _Citation.Page_last 926 _Citation.Year 2000 _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 Jessica Rogers . P. . 4845 1 2 Peter Luginbuhl . . . 4845 1 3 Karen Pemberton . . . 4845 1 4 Patrick Harty . . . 4845 1 5 David Wemmer . E. . 4845 1 6 Raymond Stevens . C. . 4845 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alpha-conotoxin Im1' 4845 1 'peptide toxin' 4845 1 'neuronal nicotinic acetylcholine receptor' 4845 1 'competitive antagonist' 4845 1 'NMR solution structure' 4845 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Im1(R11E) _Assembly.Sf_category assembly _Assembly.Sf_framecode Im1(R11E) _Assembly.Entry_ID 4845 _Assembly.ID 1 _Assembly.Name 'alpha-conotoxin Im1(R11E)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 4845 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 Im1(R11E) 1 $R11E . . . native . . . . . 4845 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . 4845 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . 4845 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 . PDB 1E74 . . . . . . 4845 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'alpha-conotoxin Im1(R11E)' system 4845 1 Im1(R11E) abbreviation 4845 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R11E _Entity.Sf_category entity _Entity.Sf_framecode R11E _Entity.Entry_ID 4845 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'alpha-conotoxin Im1(R11E)' _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 GCCSDPRCAWECX _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 13 _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 'amidated C-terminus' _Entity.DB_query_date 2005-11-24 _Entity.DB_query_revised_last_date 2005-11-22 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 . . SWISS-PROT P50983 . 'CXA1_CONIM Alpha-conotoxin ImI precursor(Alpha-CTx ImI)' . . . . . 70.59 17 100 100 7.8 . . . . 4845 1 . . GenBank AAN78128.1 . 'alpha-conotoxin ImI precursor [Conusimperialis]' . . . . . 70.59 17 100 100 7.8 . . . . 4845 1 . . PDB 1IMI . 'A Chain A, Solution Structure OfAlpha-Conotoxin Im1' . . . . . 92.31 13 100 100 7.8 . . . . 4845 1 . . PDB 1G2G . 'A Chain A, Minimal Conformation Of TheAlpha-Conotoxin Imi For The Alpha7 Neuronal NicotinicAcetylcholine Receptor Recognitio' . . . . . 92.31 13 100 100 7.8 . . . . 4845 1 . . PDB 1CNL . 'A Chain A, Alpha-Conotoxin Imi' . . . . . 92.31 13 100 100 7.8 . . . . 4845 1 . . PDB 1IM1 . 'Nmr Solution Structure Of Alpha-ConotoxinIm1, 20 Structures' . . . . . 100.00 12 100 100 7.8 . . . . 4845 1 . . BMRB 4845 . 'alpha-conotoxin Im1(R11E)' . . . . . 100.00 12 100 100 2.1 . . . . 4845 1 . . BMRB 4420 . 'ALPHA-CONOTOXIN IM1' . . . . . 100.00 12 100 100 7.8 . . . . 4845 1 . . BMRB 4420 . 'ALPHA-CONOTOXIN IM1' . . . . . 100.00 12 100 100 7.8 . . . . 4845 1 . . BMRB 4399 . ImI . . . . . 100.00 12 100 100 7.8 . . . . 4845 1 . . BMRB 4399 . ImI . . . . . 100.00 12 100 100 7.8 . . . . 4845 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'alpha-conotoxin Im1(R11E)' common 4845 1 Im1(R11E) abbreviation 4845 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 4845 1 2 . CYS . 4845 1 3 . CYS . 4845 1 4 . SER . 4845 1 5 . ASP . 4845 1 6 . PRO . 4845 1 7 . ARG . 4845 1 8 . CYS . 4845 1 9 . ALA . 4845 1 10 . TRP . 4845 1 11 . GLU . 4845 1 12 . CYS . 4845 1 13 . NH2 . 4845 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4845 1 . CYS 2 2 4845 1 . CYS 3 3 4845 1 . SER 4 4 4845 1 . ASP 5 5 4845 1 . PRO 6 6 4845 1 . ARG 7 7 4845 1 . CYS 8 8 4845 1 . ALA 9 9 4845 1 . TRP 10 10 4845 1 . GLU 11 11 4845 1 . CYS 12 12 4845 1 . NH2 13 13 4845 1 stop_ save_ save_NH2 _Entity.Sf_category entity _Entity.Sf_framecode NH2 _Entity.Entry_ID 4845 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NH2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NH2 _Entity.Nonpolymer_comp_label $chem_comp_NH2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NH2 . 4845 2 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 4845 _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 $R11E . 35631 . . 'Conus imperialis' . . . Eukaryota Metazoa Conus imperialis . . . . . . . . . . . . . . . . . . . . . 4845 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 4845 _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 $R11E . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4845 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4845 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 16:09:34 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 N SMILES ACDLabs 10.04 4845 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 4845 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4845 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4845 NH2 [NH2] SMILES CACTVS 3.341 4845 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4845 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4845 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4845 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4845 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4845 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4845 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4845 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 4845 NH2 2 . SING N HN2 no N 2 . 4845 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SAMPLE_1 _Sample.Sf_category sample _Sample.Sf_framecode SAMPLE_1 _Sample.Entry_ID 4845 _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 'alpha-conotoxin Im1(R11E)' . . . 1 $R11E . . . 2 3 mM . . . . 4845 1 stop_ save_ ####################### # Sample conditions # ####################### save_CONDITIONS_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode CONDITIONS_1 _Sample_condition_list.Entry_ID 4845 _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 3.1 0.2 pH 4845 1 temperature 298 1 K 4845 1 stop_ 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 4845 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4845 _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 DRX . 400 . . . 4845 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 4845 _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 TOCSY . 1 $NMR_applied_experiment . . . . . . . . 1 $SAMPLE_1 . . . 1 $CONDITIONS_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4845 1 2 ROESY . 1 $NMR_applied_experiment . . . . . . . . 1 $SAMPLE_1 . . . 1 $CONDITIONS_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4845 1 3 DQF-COSY . 1 $NMR_applied_experiment . . . . . . . . 1 $SAMPLE_1 . . . 1 $CONDITIONS_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4845 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4845 _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 . _NMR_spec_expt.Method_label . _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 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4845 _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 H2O protons . . . . ppm 4.75 internal direct 1.0 internal spherical parallel_to_Bo . . . . . . 4845 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_CHEMICAL_SHIFT_LIST_FOR_Im1(R11E) _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CHEMICAL_SHIFT_LIST_FOR_Im1(R11E) _Assigned_chem_shift_list.Entry_ID 4845 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $CONDITIONS_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 $SAMPLE_1 . 4845 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 1 1 GLY HA2 H 1 3.810 . . 1 . . . . . . . . 4845 1 2 . 1 1 1 1 GLY HA3 H 1 3.853 . . 1 . . . . . . . . 4845 1 3 . 1 1 2 2 CYS H H 1 8.782 . . 1 . . . . . . . . 4845 1 4 . 1 1 2 2 CYS HA H 1 4.773 . . 1 . . . . . . . . 4845 1 5 . 1 1 2 2 CYS HB2 H 1 2.941 . . 1 . . . . . . . . 4845 1 6 . 1 1 2 2 CYS HB3 H 1 3.368 . . 1 . . . . . . . . 4845 1 7 . 1 1 3 3 CYS H H 1 8.343 . . 1 . . . . . . . . 4845 1 8 . 1 1 3 3 CYS HA H 1 4.354 . . 1 . . . . . . . . 4845 1 9 . 1 1 3 3 CYS HB2 H 1 2.853 . . 1 . . . . . . . . 4845 1 10 . 1 1 3 3 CYS HB3 H 1 3.271 . . 1 . . . . . . . . 4845 1 11 . 1 1 4 4 SER H H 1 8.124 . . 1 . . . . . . . . 4845 1 12 . 1 1 4 4 SER HA H 1 4.399 . . 1 . . . . . . . . 4845 1 13 . 1 1 4 4 SER HB2 H 1 3.846 . . 1 . . . . . . . . 4845 1 14 . 1 1 4 4 SER HB3 H 1 3.936 . . 1 . . . . . . . . 4845 1 15 . 1 1 5 5 ASP H H 1 8.101 . . 1 . . . . . . . . 4845 1 16 . 1 1 5 5 ASP HA H 1 5.076 . . 1 . . . . . . . . 4845 1 17 . 1 1 5 5 ASP HB2 H 1 2.670 . . 1 . . . . . . . . 4845 1 18 . 1 1 5 5 ASP HB3 H 1 3.262 . . 1 . . . . . . . . 4845 1 19 . 1 1 6 6 PRO HA H 1 4.316 . . 1 . . . . . . . . 4845 1 20 . 1 1 6 6 PRO HB2 H 1 1.950 . . 1 . . . . . . . . 4845 1 21 . 1 1 6 6 PRO HB3 H 1 2.411 . . 1 . . . . . . . . 4845 1 22 . 1 1 6 6 PRO HG2 H 1 2.062 . . 1 . . . . . . . . 4845 1 23 . 1 1 6 6 PRO HG3 H 1 2.062 . . 1 . . . . . . . . 4845 1 24 . 1 1 6 6 PRO HD2 H 1 3.933 . . 1 . . . . . . . . 4845 1 25 . 1 1 6 6 PRO HD3 H 1 3.969 . . 1 . . . . . . . . 4845 1 26 . 1 1 7 7 ARG H H 1 8.404 . . 1 . . . . . . . . 4845 1 27 . 1 1 7 7 ARG HA H 1 4.239 . . 1 . . . . . . . . 4845 1 28 . 1 1 7 7 ARG HB2 H 1 1.784 . . 1 . . . . . . . . 4845 1 29 . 1 1 7 7 ARG HB3 H 1 1.885 . . 1 . . . . . . . . 4845 1 30 . 1 1 7 7 ARG HG2 H 1 1.675 . . 1 . . . . . . . . 4845 1 31 . 1 1 7 7 ARG HG3 H 1 1.675 . . 1 . . . . . . . . 4845 1 32 . 1 1 7 7 ARG HD2 H 1 3.203 . . 1 . . . . . . . . 4845 1 33 . 1 1 7 7 ARG HD3 H 1 3.203 . . 1 . . . . . . . . 4845 1 34 . 1 1 7 7 ARG HE H 1 7.422 . . 1 . . . . . . . . 4845 1 35 . 1 1 8 8 CYS H H 1 8.042 . . 1 . . . . . . . . 4845 1 36 . 1 1 8 8 CYS HA H 1 4.530 . . 1 . . . . . . . . 4845 1 37 . 1 1 8 8 CYS HB2 H 1 3.270 . . 1 . . . . . . . . 4845 1 38 . 1 1 8 8 CYS HB3 H 1 3.303 . . 1 . . . . . . . . 4845 1 39 . 1 1 9 9 ALA H H 1 7.776 . . 1 . . . . . . . . 4845 1 40 . 1 1 9 9 ALA HA H 1 4.057 . . 1 . . . . . . . . 4845 1 41 . 1 1 9 9 ALA HB1 H 1 1.394 . . 1 . . . . . . . . 4845 1 42 . 1 1 9 9 ALA HB2 H 1 1.394 . . 1 . . . . . . . . 4845 1 43 . 1 1 9 9 ALA HB3 H 1 1.394 . . 1 . . . . . . . . 4845 1 44 . 1 1 10 10 TRP H H 1 7.883 . . 1 . . . . . . . . 4845 1 45 . 1 1 10 10 TRP HA H 1 4.422 . . 1 . . . . . . . . 4845 1 46 . 1 1 10 10 TRP HB2 H 1 3.187 . . 1 . . . . . . . . 4845 1 47 . 1 1 10 10 TRP HB3 H 1 3.417 . . 1 . . . . . . . . 4845 1 48 . 1 1 10 10 TRP HD1 H 1 7.385 . . 1 . . . . . . . . 4845 1 49 . 1 1 10 10 TRP HE3 H 1 7.456 . . 1 . . . . . . . . 4845 1 50 . 1 1 10 10 TRP HE1 H 1 10.158 . . 1 . . . . . . . . 4845 1 51 . 1 1 10 10 TRP HZ3 H 1 7.095 . . 1 . . . . . . . . 4845 1 52 . 1 1 10 10 TRP HZ2 H 1 7.456 . . 1 . . . . . . . . 4845 1 53 . 1 1 10 10 TRP HH2 H 1 7.168 . . 1 . . . . . . . . 4845 1 54 . 1 1 11 11 GLU H H 1 7.456 . . 1 . . . . . . . . 4845 1 55 . 1 1 11 11 GLU HA H 1 3.891 . . 1 . . . . . . . . 4845 1 56 . 1 1 11 11 GLU HB2 H 1 1.342 . . 1 . . . . . . . . 4845 1 57 . 1 1 11 11 GLU HB3 H 1 1.390 . . 1 . . . . . . . . 4845 1 58 . 1 1 11 11 GLU HG2 H 1 1.573 . . 1 . . . . . . . . 4845 1 59 . 1 1 11 11 GLU HG3 H 1 1.573 . . 1 . . . . . . . . 4845 1 60 . 1 1 12 12 CYS H H 1 7.749 . . 1 . . . . . . . . 4845 1 61 . 1 1 12 12 CYS HA H 1 4.555 . . 1 . . . . . . . . 4845 1 62 . 1 1 12 12 CYS HB2 H 1 3.119 . . 1 . . . . . . . . 4845 1 63 . 1 1 12 12 CYS HB3 H 1 3.143 . . 1 . . . . . . . . 4845 1 64 . 1 1 13 13 NH2 HN1 H 1 7.305 . . 1 . . . . . . . . 4845 1 65 . 1 1 13 13 NH2 HN2 H 1 7.200 . . 1 . . . . . . . . 4845 1 stop_ save_