data_21007 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21007 _Entry.Title ; alpha-conotoxin ImI cystathionine 1-3 ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2011-04-27 _Entry.Accession_date 2011-04-27 _Entry.Last_release_date 2011-10-27 _Entry.Original_release_date 2011-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 Zoltan Dekan . . . 21007 2 Irina Vetter . . . 21007 3 Norelle Daly . . . 21007 4 Richard Lewis . J. . 21007 5 Paul Alewood . F. . 21007 6 David Craik . J. . 21007 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' . 21007 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'conotoxin ImI' . 21007 cystathionine . 21007 thioether . 21007 disulfide . 21007 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21007 conformer_family_coord_set 1 21007 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 60 21007 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 . . 2011-10-27 2011-04-26 original author . 21007 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21006 'alpha-conotoxin ImI Cystathionine 2-4' 21007 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21007 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21899353 _Citation.Full_citation . _Citation.Title 'Alpha-Conotoxin ImI Incorporating Stable Cystathionine Bridges Maintains Full Potency and Identical Three-Dimensional Structure' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 133 _Citation.Journal_issue 40 _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 15866 _Citation.Page_last 15869 _Citation.Year 2011 _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 Zoltan Dekan . . . 21007 1 2 Irina Vetter . . . 21007 1 3 Norelle Daly . L. . 21007 1 4 David Craik . J. . 21007 1 5 Richard Lewis . J. . 21007 1 6 Paul Alewood . F. . 21007 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21007 _Assembly.ID 1 _Assembly.Name 'alpha-conotoxin ImI Cystathionine 1-3' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'alpha-conotoxin ImI Cystathionine 1-3' 1 $alpha_conotoxin_ImI_Cystathionine_1-3 A . yes native no no . . . 21007 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha_conotoxin_ImI_Cystathionine_1-3 _Entity.Sf_category entity _Entity.Sf_framecode alpha_conotoxin_ImI_Cystathionine_1-3 _Entity.Entry_ID 21007 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha_conotoxin_ImI_Cystathionine_1-3 _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 GXCSDPRCAWRC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details X=Cystathionine _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 'Cystathionine is present between residues 2 and 8 (S of Cys2 of native sequence is substituted with CH2)' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 21007 1 2 . CTT . 21007 1 3 . CYS . 21007 1 4 . SER . 21007 1 5 . ASP . 21007 1 6 . PRO . 21007 1 7 . ARG . 21007 1 8 . CYS . 21007 1 9 . ALA . 21007 1 10 . TRP . 21007 1 11 . ARG . 21007 1 12 . CYS . 21007 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 21007 1 . CTT 2 2 21007 1 . CYS 3 3 21007 1 . SER 4 4 21007 1 . ASP 5 5 21007 1 . PRO 6 6 21007 1 . ARG 7 7 21007 1 . CYS 8 8 21007 1 . ALA 9 9 21007 1 . TRP 10 10 21007 1 . ARG 11 11 21007 1 . CYS 12 12 21007 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 21007 _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 $alpha_conotoxin_ImI_Cystathionine_1-3 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21007 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 21007 _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 $alpha_conotoxin_ImI_Cystathionine_1-3 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21007 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CTT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CTT _Chem_comp.Entry_ID 21007 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-cystathionine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code CTT _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H14 N2 O4 S' _Chem_comp.Formula_weight 222.2620600000 _Chem_comp.Formula_mono_iso_wt_nat 222.067427638 _Chem_comp.Formula_mono_iso_wt_13C 229.090911503 _Chem_comp.Formula_mono_iso_wt_15N 224.061497425 _Chem_comp.Formula_mono_iso_wt_13C_15N 231.0849812892 _Chem_comp.Image_file_name standards/L_cystathionine/lit/5347.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name standards/L_cystathionine/lit/5347.mol _Chem_comp.Struct_file_format mol _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID L-Cystathionine synonym 21007 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid' IUPAC 21007 1 '(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]thio-butanoic acid' IUPAC_TRADITIONAL 21007 1 '(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]thio-butanoic acid' IUPAC_CAS 21007 1 '(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid' IUPAC_OPENEYE 21007 1 '(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid' IUPAC_SYSTEMATIC 21007 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C(CSC[C@H](C(=O)O)N)[C@@H](C(=O)O)N 21007 1 Canonical C(CSCC(C(=O)O)N)C(C(=O)O)N 21007 1 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 C1 . . . . C . . . . . . . . . . . . 5.4641 2.1550 . . . . . . . . . . . 21007 1 C2 . . . . C . . . . . . . . . . . . 5.4641 1.1550 . . . . . . . . . . . 21007 1 C3 . . . . C . . . . . . . . . . . . 6.3301 2.6550 . . . . . . . . . . . 21007 1 N4 . . . . N . . . . . . . . . . . . 4.5981 2.6550 . . . . . . . . . . . 21007 1 C5 . . . . C . . . . . . . . . . . . 4.5981 0.6550 . . . . . . . . . . . 21007 1 O6 . . . . O . . . . . . . . . . . . 7.1962 2.1550 . . . . . . . . . . . 21007 1 O7 . . . . O . . . . . . . . . . . . 6.3301 3.6550 . . . . . . . . . . . 21007 1 S8 . . . . S . . . . . . . . . . . . 4.5981 -0.3450 . . . . . . . . . . . 21007 1 C9 . . . . C . . . . . . . . . . . . 3.7321 -0.8450 . . . . . . . . . . . 21007 1 C10 . . . . C . . . . . . . . . . . . 3.7321 -1.8450 . . . . . . . . . . . 21007 1 C11 . . . . C . . . . . . . . . . . . 2.8660 -2.3450 . . . . . . . . . . . 21007 1 N12 . . . . N . . . . . . . . . . . . 4.5981 -2.3450 . . . . . . . . . . . 21007 1 O13 . . . . O . . . . . . . . . . . . 2.8660 -3.3450 . . . . . . . . . . . 21007 1 O14 . . . . O . . . . . . . . . . . . 2.0000 -1.8450 . . . . . . . . . . . 21007 1 H15 . . . . H . . . . . . . . . . . . 5.4641 2.7750 . . . . . . . . . . . 21007 1 H16 . . . . H . . . . . . . . . . . . 5.6762 0.5724 . . . . . . . . . . . 21007 1 H17 . . . . H . . . . . . . . . . . . 6.0747 1.2627 . . . . . . . . . . . 21007 1 H18 . . . . H . . . . . . . . . . . . 4.0611 2.3450 . . . . . . . . . . . 21007 1 H19 . . . . H . . . . . . . . . . . . 4.5981 3.2750 . . . . . . . . . . . 21007 1 H20 . . . . H . . . . . . . . . . . . 4.3860 1.2376 . . . . . . . . . . . 21007 1 H21 . . . . H . . . . . . . . . . . . 3.9875 0.5473 . . . . . . . . . . . 21007 1 H22 . . . . H . . . . . . . . . . . . 7.7331 2.4650 . . . . . . . . . . . 21007 1 H23 . . . . H . . . . . . . . . . . . 3.5200 -0.2624 . . . . . . . . . . . 21007 1 H24 . . . . H . . . . . . . . . . . . 3.1215 -0.9527 . . . . . . . . . . . 21007 1 H25 . . . . H . . . . . . . . . . . . 3.7321 -2.4650 . . . . . . . . . . . 21007 1 H26 . . . . H . . . . . . . . . . . . 4.5981 -2.9650 . . . . . . . . . . . 21007 1 H27 . . . . H . . . . . . . . . . . . 5.1350 -2.0350 . . . . . . . . . . . 21007 1 H28 . . . . H . . . . . . . . . . . . 2.3291 -3.6550 . . . . . . . . . . . 21007 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB 21007 1 C2 C2 BMRB 21007 1 C3 C3 BMRB 21007 1 N4 N4 BMRB 21007 1 C5 C5 BMRB 21007 1 O6 O6 BMRB 21007 1 O7 O7 BMRB 21007 1 S8 S8 BMRB 21007 1 C9 C9 BMRB 21007 1 C10 C10 BMRB 21007 1 C11 C11 BMRB 21007 1 N12 N12 BMRB 21007 1 O13 O13 BMRB 21007 1 O14 O14 BMRB 21007 1 H15 H15 BMRB 21007 1 H16 H16 BMRB 21007 1 H17 H17 BMRB 21007 1 H18 H18 BMRB 21007 1 H19 H19 BMRB 21007 1 H20 H20 BMRB 21007 1 H21 H21 BMRB 21007 1 H22 H22 BMRB 21007 1 H23 H23 BMRB 21007 1 H24 H24 BMRB 21007 1 H25 H25 BMRB 21007 1 H26 H26 BMRB 21007 1 H27 H27 BMRB 21007 1 H28 H28 BMRB 21007 1 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 covalent SING C1 C2 . . . . 21007 1 2 covalent SING C1 C3 . . . . 21007 1 3 covalent SING C1 N4 . . . . 21007 1 4 covalent SING C1 H15 . . . . 21007 1 5 covalent SING C2 C5 . . . . 21007 1 6 covalent SING C2 H16 . . . . 21007 1 7 covalent SING C2 H17 . . . . 21007 1 8 covalent SING C3 O6 . . . . 21007 1 9 covalent DOUB C3 O7 . . . . 21007 1 10 covalent SING N4 H18 . . . . 21007 1 11 covalent SING N4 H19 . . . . 21007 1 12 covalent SING C5 S8 . . . . 21007 1 13 covalent SING C5 H20 . . . . 21007 1 14 covalent SING C5 H21 . . . . 21007 1 15 covalent SING O6 H22 . . . . 21007 1 16 covalent SING S8 C9 . . . . 21007 1 17 covalent SING C9 C10 . . . . 21007 1 18 covalent SING C9 H23 . . . . 21007 1 19 covalent SING C9 H24 . . . . 21007 1 20 covalent SING C10 C11 . . . . 21007 1 21 covalent SING C10 N12 . . . . 21007 1 22 covalent SING C10 H25 . . . . 21007 1 23 covalent SING C11 O13 . . . . 21007 1 24 covalent DOUB C11 O14 . . . . 21007 1 25 covalent SING N12 H26 . . . . 21007 1 26 covalent SING N12 H27 . . . . 21007 1 27 covalent SING O13 H28 . . . . 21007 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 5347 sid . L-cystathionine . 'matching entry' . 21007 1 no PubChem 439698 cid . L-cystathionine . 'matching entry' . 21007 1 no KEGG C02291 'compound ID' . L-cystathionine . 'matching entry' . 21007 1 no 'CAS Registry' 56-88-2 'registry number' . L-cystathionine . 'matching entry' . 21007 1 no CHEBI 17482 . . L-cystathionine . 'matching entry' . 21007 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21007 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'alpha conotoxin ImI Cystathionine 1-3' 'natural abundance' . . 1 $alpha_conotoxin_ImI_Cystathionine_1-3 . . 1 . . mM . . . . 21007 1 2 H20 'natural abundance' . . . . . . 90 . . % . . . . 21007 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 21007 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 21007 _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 temperature 280 . K 21007 1 pH 3 . pH 21007 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21007 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21007 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 21007 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 21007 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 21007 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21007 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 21007 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 21007 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21007 3 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 21007 _Software.ID 4 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 21007 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21007 4 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 21007 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 21007 _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 spectometer_1 Bruker Avance . 600 . . . 21007 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 21007 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21007 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21007 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21007 1 stop_ 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 21007 _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 water protons . . . . ppm 4.75 internal direct 1 . . . . . . . . . 21007 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21007 _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 . _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 TOCSY' . . . 21007 1 2 '2D DQF-COSY' . . . 21007 1 3 '2D 1H-1H NOESY' . . . 21007 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 3.838 0.001 . 2 . . . . 1 GLY HA2 . 21007 1 2 . 1 1 1 1 GLY HA3 H 1 3.775 0.001 . 2 . . . . 1 GLY HA3 . 21007 1 3 . 1 1 2 2 CTT H19 H 1 8.655 0.002 . 1 . . . . 2 CTT H . 21007 1 4 . 1 1 2 2 CTT H15 H 1 4.279 0.001 . 1 . . . . 2 CTT HA . 21007 1 5 . 1 1 2 2 CTT H16 H 1 1.918 0.003 . 2 . . . . 2 CTT HB2 . 21007 1 6 . 1 1 2 2 CTT H17 H 1 1.644 0.002 . 2 . . . . 2 CTT HB3 . 21007 1 7 . 1 1 2 2 CTT H20 H 1 2.397 0.001 . 2 . . . . 2 CTT HG2 . 21007 1 8 . 1 1 2 2 CTT H21 H 1 2.298 0.001 . 2 . . . . 2 CTT HG3 . 21007 1 9 . 1 1 3 3 CYS H H 1 8.324 0.002 . 1 . . . . 3 CYS H . 21007 1 10 . 1 1 3 3 CYS HA H 1 4.380 0.003 . 1 . . . . 3 CYS HA . 21007 1 11 . 1 1 3 3 CYS HB2 H 1 3.264 0.001 . 2 . . . . 3 CYS HB2 . 21007 1 12 . 1 1 3 3 CYS HB3 H 1 2.820 0.001 . 2 . . . . 3 CYS HB3 . 21007 1 13 . 1 1 4 4 SER H H 1 7.891 0.002 . 1 . . . . 4 SER H . 21007 1 14 . 1 1 4 4 SER HA H 1 4.511 0.001 . 1 . . . . 4 SER HA . 21007 1 15 . 1 1 4 4 SER HB2 H 1 3.936 0.001 . 2 . . . . 4 SER HB2 . 21007 1 16 . 1 1 4 4 SER HB3 H 1 3.832 0.001 . 2 . . . . 4 SER HB3 . 21007 1 17 . 1 1 5 5 ASP H H 1 7.928 0.001 . 1 . . . . 5 ASP H . 21007 1 18 . 1 1 5 5 ASP HA H 1 5.085 0.001 . 1 . . . . 5 ASP HA . 21007 1 19 . 1 1 5 5 ASP HB2 H 1 3.250 0.001 . 2 . . . . 5 ASP HB2 . 21007 1 20 . 1 1 5 5 ASP HB3 H 1 2.586 0.001 . 2 . . . . 5 ASP HB3 . 21007 1 21 . 1 1 6 6 PRO HA H 1 4.315 0.001 . 1 . . . . 6 PRO HA . 21007 1 22 . 1 1 6 6 PRO HB2 H 1 2.370 0.002 . 2 . . . . 6 PRO HB2 . 21007 1 23 . 1 1 6 6 PRO HB3 H 1 1.940 0.002 . 2 . . . . 6 PRO HB3 . 21007 1 24 . 1 1 6 6 PRO HG2 H 1 2.023 0.002 . 2 . . . . 6 PRO QG . 21007 1 25 . 1 1 6 6 PRO HG3 H 1 2.023 0.002 . 2 . . . . 6 PRO QG . 21007 1 26 . 1 1 6 6 PRO HD2 H 1 3.938 0.001 . 2 . . . . 6 PRO QD . 21007 1 27 . 1 1 6 6 PRO HD3 H 1 3.938 0.001 . 2 . . . . 6 PRO QD . 21007 1 28 . 1 1 7 7 ARG H H 1 8.388 0.001 . 1 . . . . 7 ARG H . 21007 1 29 . 1 1 7 7 ARG HA H 1 4.234 0.001 . 1 . . . . 7 ARG HA . 21007 1 30 . 1 1 7 7 ARG HB2 H 1 1.882 0.001 . 2 . . . . 7 ARG HB2 . 21007 1 31 . 1 1 7 7 ARG HB3 H 1 1.732 0.002 . 2 . . . . 7 ARG HB3 . 21007 1 32 . 1 1 7 7 ARG HG2 H 1 1.631 0.001 . 2 . . . . 7 ARG QG . 21007 1 33 . 1 1 7 7 ARG HG3 H 1 1.631 0.001 . 2 . . . . 7 ARG QG . 21007 1 34 . 1 1 7 7 ARG HD2 H 1 3.175 0.002 . 2 . . . . 7 ARG QD . 21007 1 35 . 1 1 7 7 ARG HD3 H 1 3.175 0.002 . 2 . . . . 7 ARG QD . 21007 1 36 . 1 1 7 7 ARG HE H 1 7.471 0.001 . 1 . . . . 7 ARG HE . 21007 1 37 . 1 1 8 8 CYS H H 1 7.878 0.002 . 1 . . . . 8 CYS H . 21007 1 38 . 1 1 8 8 CYS HA H 1 4.326 0.001 . 1 . . . . 8 CYS HA . 21007 1 39 . 1 1 8 8 CYS HB2 H 1 3.026 0.002 . 2 . . . . 8 CYS QB . 21007 1 40 . 1 1 8 8 CYS HB3 H 1 3.026 0.002 . 2 . . . . 8 CYS QB . 21007 1 41 . 1 1 9 9 ALA H H 1 8.470 0.001 . 1 . . . . 9 ALA H . 21007 1 42 . 1 1 9 9 ALA HA H 1 4.098 0.001 . 1 . . . . 9 ALA HA . 21007 1 43 . 1 1 9 9 ALA HB1 H 1 1.324 0.001 . 1 . . . . 9 ALA QB . 21007 1 44 . 1 1 9 9 ALA HB2 H 1 1.324 0.001 . 1 . . . . 9 ALA QB . 21007 1 45 . 1 1 9 9 ALA HB3 H 1 1.324 0.001 . 1 . . . . 9 ALA QB . 21007 1 46 . 1 1 10 10 TRP H H 1 7.999 0.002 . 1 . . . . 10 TRP H . 21007 1 47 . 1 1 10 10 TRP HA H 1 4.522 0.002 . 1 . . . . 10 TRP HA . 21007 1 48 . 1 1 10 10 TRP HB2 H 1 3.331 0.002 . 2 . . . . 10 TRP HB2 . 21007 1 49 . 1 1 10 10 TRP HB3 H 1 3.171 0.002 . 2 . . . . 10 TRP HB3 . 21007 1 50 . 1 1 10 10 TRP HD1 H 1 7.235 0.001 . 1 . . . . 10 TRP HD1 . 21007 1 51 . 1 1 10 10 TRP HE1 H 1 10.098 0.001 . 1 . . . . 10 TRP HE1 . 21007 1 52 . 1 1 10 10 TRP HE3 H 1 7.447 0.001 . 1 . . . . 10 TRP HE3 . 21007 1 53 . 1 1 10 10 TRP HZ2 H 1 7.430 0.001 . 1 . . . . 10 TRP HZ2 . 21007 1 54 . 1 1 11 11 ARG H H 1 7.847 0.001 . 1 . . . . 11 ARG H . 21007 1 55 . 1 1 11 11 ARG HA H 1 3.837 0.001 . 1 . . . . 11 ARG HA . 21007 1 56 . 1 1 11 11 ARG HB2 H 1 1.486 0.002 . 2 . . . . 11 ARG HB2 . 21007 1 57 . 1 1 11 11 ARG HB3 H 1 1.414 0.002 . 2 . . . . 11 ARG HB3 . 21007 1 58 . 1 1 11 11 ARG HG2 H 1 0.714 0.001 . 2 . . . . 11 ARG QG . 21007 1 59 . 1 1 11 11 ARG HG3 H 1 0.714 0.001 . 2 . . . . 11 ARG QG . 21007 1 60 . 1 1 11 11 ARG HD2 H 1 2.889 0.002 . 2 . . . . 11 ARG QD . 21007 1 61 . 1 1 11 11 ARG HD3 H 1 2.889 0.002 . 2 . . . . 11 ARG QD . 21007 1 62 . 1 1 11 11 ARG HE H 1 7.060 0.001 . 1 . . . . 11 ARG HE . 21007 1 63 . 1 1 12 12 CYS H H 1 8.189 0.003 . 1 . . . . 12 CYS H . 21007 1 64 . 1 1 12 12 CYS HA H 1 4.544 0.002 . 1 . . . . 12 CYS HA . 21007 1 65 . 1 1 12 12 CYS HB2 H 1 3.372 0.002 . 2 . . . . 12 CYS HB2 . 21007 1 66 . 1 1 12 12 CYS HB3 H 1 3.095 0.001 . 2 . . . . 12 CYS HB3 . 21007 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 21007 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 21007 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'torsion angle dynamics' . . . 21007 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 21007 1 stop_ save_