data_5113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5113 _Entry.Title ; High-resolution Structures for the Psi-conotoxins Indicate Differences in Disulfide Bridge Dynamics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-08-15 _Entry.Accession_date 2001-08-15 _Entry.Last_release_date 2001-08-15 _Entry.Original_release_date 2001-08-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 R. 'Van Wagoner' . M. . . 5113 2 C. Ireland . M. . . 5113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 136 5113 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 . . 2008-07-17 . update BMRB 'Updating non-standard residue' 5113 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5112 'psi-conotoxin PIIIF' 5113 PDB 1JLO 'BMRB Entry Tracking System' 5113 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5113 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22651999 _Citation.DOI . _Citation.PubMed_ID 12767215 _Citation.Full_citation . _Citation.Title ; An Improved Solution Structure for Psi-conotoxin Piiie ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 21 _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 6347 _Citation.Page_last 6352 _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 R. 'Van Wagoner' . M. . . 5113 1 2 C. Ireland . M. . . 5113 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amidated C-terminus' 5113 1 'multiple disulfide bonds' 5113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_psi-conotoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_psi-conotoxin _Assembly.Entry_ID 5113 _Assembly.ID 1 _Assembly.Name 'PSI-CONOTOXIN PIIIE' _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 5113 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 'psi-conotoxin PIIIE' 1 $psi-conotoxin . . . native . . . . . 5113 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 4 4 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 5113 1 2 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 5113 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 5113 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 1JLO . . . . . . 5113 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PSI-CONOTOXIN PIIIE' system 5113 1 psi-conotoxin abbreviation 5113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_psi-conotoxin _Entity.Sf_category entity _Entity.Sf_framecode psi-conotoxin _Entity.Entry_ID 5113 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name psi-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 ; HXXCCLYGKCRRYXGCSSAS CCQX ; _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 24 _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 . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-03-03 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1AS5 . 'A Chain A, Solution Structure Of ConotoxinY-Piiie From Conus Purpurascens, Nmr, 14 Structures' . . . . . 100.00 24 100 100 7e-06 . . . . 5113 1 2 yes PDB 1JLO . 'A Chain A, Solution Structure Of TheNoncompetitive Skeletal Muscle Nicotinic AcetylcholineReceptor Antagonist Psi-Conoto' . . . . . 100.00 24 100 100 7e-06 . . . . 5113 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID psi-conotoxin abbreviation 5113 1 psi-conotoxin common 5113 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 . HIS . 5113 1 2 . HYP . 5113 1 3 . HYP . 5113 1 4 . CYS . 5113 1 5 . CYS . 5113 1 6 . LEU . 5113 1 7 . TYR . 5113 1 8 . GLY . 5113 1 9 . LYS . 5113 1 10 . CYS . 5113 1 11 . ARG . 5113 1 12 . ARG . 5113 1 13 . TYR . 5113 1 14 . HYP . 5113 1 15 . GLY . 5113 1 16 . CYS . 5113 1 17 . SER . 5113 1 18 . SER . 5113 1 19 . ALA . 5113 1 20 . SER . 5113 1 21 . CYS . 5113 1 22 . CYS . 5113 1 23 . GLN . 5113 1 24 . AAR . 5113 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 . HIS 1 1 5113 1 . HYP 2 2 5113 1 . HYP 3 3 5113 1 . CYS 4 4 5113 1 . CYS 5 5 5113 1 . LEU 6 6 5113 1 . TYR 7 7 5113 1 . GLY 8 8 5113 1 . LYS 9 9 5113 1 . CYS 10 10 5113 1 . ARG 11 11 5113 1 . ARG 12 12 5113 1 . TYR 13 13 5113 1 . HYP 14 14 5113 1 . GLY 15 15 5113 1 . CYS 16 16 5113 1 . SER 17 17 5113 1 . SER 18 18 5113 1 . ALA 19 19 5113 1 . SER 20 20 5113 1 . CYS 21 21 5113 1 . CYS 22 22 5113 1 . GLN 23 23 5113 1 . AAR 24 24 5113 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 5113 _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 $psi-conotoxin . 41690 organism . 'Conus purpurascens' 'purple cone' . . Eukaryota Metazoa Conus purpurascens . . . . . . . . . . . . . 5113 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 5113 _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 $psi-conotoxin . 'chemical synthesis' . . . . . . . . . . . . . . . . 5113 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 5113 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/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 PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5113 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5113 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 5113 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 5113 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 5113 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 5113 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 5113 HYP 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,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5113 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 5113 HYP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 5113 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 5113 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 5113 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 5113 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 5113 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 5113 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 5113 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 5113 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 5113 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 5113 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 5113 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 5113 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 5113 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 5113 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 5113 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 5113 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 5113 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 5113 HYP 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 . 5113 HYP 2 . SING N CD no N 2 . 5113 HYP 3 . SING N H no N 3 . 5113 HYP 4 . SING CA C no N 4 . 5113 HYP 5 . SING CA CB no N 5 . 5113 HYP 6 . SING CA HA no N 6 . 5113 HYP 7 . DOUB C O no N 7 . 5113 HYP 8 . SING C OXT no N 8 . 5113 HYP 9 . SING CB CG no N 9 . 5113 HYP 10 . SING CB HB2 no N 10 . 5113 HYP 11 . SING CB HB3 no N 11 . 5113 HYP 12 . SING CG CD no N 12 . 5113 HYP 13 . SING CG OD1 no N 13 . 5113 HYP 14 . SING CG HG no N 14 . 5113 HYP 15 . SING CD HD22 no N 15 . 5113 HYP 16 . SING CD HD23 no N 16 . 5113 HYP 17 . SING OD1 HD1 no N 17 . 5113 HYP 18 . SING OXT HXT no N 18 . 5113 HYP stop_ save_ save_chem_comp_AAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AAR _Chem_comp.Entry_ID 5113 _Chem_comp.ID AAR _Chem_comp.Provenance . _Chem_comp.Name ARGININEAMIDE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code AAR _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 . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code AAR _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 ARG _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H16 N5 O' _Chem_comp.Formula_weight 174.224 _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 1ZTO _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 21 10:47:26 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 C(CC(C(=O)N)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 5113 AAR C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5113 AAR InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 InChI InChI 1.03 5113 AAR N[C@@H](CCCNC(N)=[NH2+])C(N)=O SMILES_CANONICAL CACTVS 3.341 5113 AAR N[CH](CCCNC(N)=[NH2+])C(N)=O SMILES CACTVS 3.341 5113 AAR O=C(N)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 5113 AAR ULEBESPCVWBNIF-BYPYZUCNSA-O InChIKey InChI 1.03 5113 AAR 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 [amino-[[(4S)-4,5-diamino-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5113 AAR amino{[(4S)-4,5-diamino-5-oxopentyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 5113 AAR 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 . . . . 9.933 . 18.644 . -2.763 . 2.354 1.781 -0.290 1 . 5113 AAR CA . CA . . C . . S 0 . . . . no no . . . . 9.817 . 19.139 . -4.170 . 2.295 0.475 0.379 2 . 5113 AAR CB . CB . . C . . N 0 . . . . no no . . . . 9.715 . 17.938 . -5.123 . 1.058 -0.288 -0.100 3 . 5113 AAR CG . CG . . C . . N 0 . . . . no no . . . . 10.540 . 18.213 . -6.386 . -0.204 0.454 0.347 4 . 5113 AAR CD . CD . . C . . N 0 . . . . no no . . . . 9.610 . 18.315 . -7.598 . -1.440 -0.309 -0.132 5 . 5113 AAR NE . NE . . N . . N 0 . . . . no no . . . . 8.828 . 19.584 . -7.520 . -2.648 0.402 0.295 6 . 5113 AAR CZ . CZ . . C . . N 0 . . . . no no . . . . 9.245 . 20.651 . -8.142 . -3.882 -0.096 -0.021 7 . 5113 AAR NH1 . NH1 . . N . . N 0 . . . . no no . . . . 9.011 . 20.795 . -9.416 . -3.986 -1.227 -0.718 8 . 5113 AAR NH2 . NH2 . . N . . N 1 . . . . no no . . . . 9.893 . 21.572 . -7.486 . -4.981 0.549 0.368 9 . 5113 AAR C . C . . C . . N 0 . . . . no no . . . . 8.572 . 20.034 . -4.295 . 3.533 -0.317 0.047 10 . 5113 AAR O . O . . O . . N 0 . . . . no no . . . . 7.653 . 19.737 . -5.035 . 4.195 -0.027 -0.927 11 . 5113 AAR NT . NT . . N . . N 0 . . . . no no . . . . 8.505 . 21.133 . -3.595 . 3.905 -1.346 0.833 12 . 5113 AAR H . H . . H . . N 0 . . . . no no . . . . 9.241 . 18.057 . -2.399 . 2.408 1.597 -1.281 13 . 5113 AAR H2 . H2 . . H . . N 0 . . . . no yes . . . . 10.707 . 17.990 . -2.645 . 1.466 2.232 -0.127 14 . 5113 AAR HA . HA . . H . . N 0 . . . . no no . . . . 10.696 . 19.718 . -4.416 . 2.236 0.622 1.458 15 . 5113 AAR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 8.683 . 17.779 . -5.396 . 1.073 -0.357 -1.187 16 . 5113 AAR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 10.096 . 17.055 . -4.629 . 1.061 -1.290 0.329 17 . 5113 AAR HG2 . HG2 . . H . . N 0 . . . . no no . . . . 11.240 . 17.405 . -6.540 . -0.218 0.524 1.434 18 . 5113 AAR HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.082 . 19.140 . -6.268 . -0.206 1.456 -0.082 19 . 5113 AAR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 8.933 . 17.474 . -7.605 . -1.425 -0.378 -1.220 20 . 5113 AAR HD3 . HD3 . . H . . N 0 . . . . no no . . . . 10.199 . 18.309 . -8.504 . -1.437 -1.311 0.296 21 . 5113 AAR HE . HE . . H . . N 0 . . . . no no . . . . 8.000 . 19.617 . -6.995 . -2.573 1.225 0.802 22 . 5113 AAR HH11 . HH11 . . H . . N 0 . . . . no no . . . . 8.513 . 20.086 . -9.915 . -3.186 -1.697 -1.001 23 . 5113 AAR HH12 . HH12 . . H . . N 0 . . . . no no . . . . 9.330 . 21.612 . -9.895 . -4.861 -1.580 -0.942 24 . 5113 AAR HH21 . HH21 . . H . . N 0 . . . . no no . . . . 10.069 . 21.458 . -6.508 . -5.856 0.196 0.143 25 . 5113 AAR HH22 . HH22 . . H . . N 0 . . . . no no . . . . 10.215 . 22.392 . -7.958 . -4.905 1.373 0.875 26 . 5113 AAR HNT1 . HNT1 . . H . . N 0 . . . . no no . . . . 9.248 . 21.379 . -2.992 . 3.376 -1.578 1.612 27 . 5113 AAR HNT2 . HNT2 . . H . . N 0 . . . . no no . . . . 7.710 . 21.714 . -3.670 . 4.702 -1.856 0.619 28 . 5113 AAR 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 . 5113 AAR 2 . SING N H no N 2 . 5113 AAR 3 . SING N H2 no N 3 . 5113 AAR 4 . SING CA CB no N 4 . 5113 AAR 5 . SING CA C no N 5 . 5113 AAR 6 . SING CA HA no N 6 . 5113 AAR 7 . SING CB CG no N 7 . 5113 AAR 8 . SING CB HB2 no N 8 . 5113 AAR 9 . SING CB HB3 no N 9 . 5113 AAR 10 . SING CG CD no N 10 . 5113 AAR 11 . SING CG HG2 no N 11 . 5113 AAR 12 . SING CG HG3 no N 12 . 5113 AAR 13 . SING CD NE no N 13 . 5113 AAR 14 . SING CD HD2 no N 14 . 5113 AAR 15 . SING CD HD3 no N 15 . 5113 AAR 16 . SING NE CZ no N 16 . 5113 AAR 17 . SING NE HE no N 17 . 5113 AAR 18 . SING CZ NH1 no N 18 . 5113 AAR 19 . DOUB CZ NH2 no N 19 . 5113 AAR 20 . SING NH1 HH11 no N 20 . 5113 AAR 21 . SING NH1 HH12 no N 21 . 5113 AAR 22 . SING NH2 HH21 no N 22 . 5113 AAR 23 . SING NH2 HH22 no N 23 . 5113 AAR 24 . DOUB C O no N 24 . 5113 AAR 25 . SING C NT no N 25 . 5113 AAR 26 . SING NT HNT1 no N 26 . 5113 AAR 27 . SING NT HNT2 no N 27 . 5113 AAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5113 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The cysteine used was 13C-labeled only at position 3 (i.e. the beta carbon).' _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 psi-conotoxin [U-13CB]-Cys4,Cys21 . . 1 $psi-conotoxin . . 16 . . mM . . . . 5113 1 2 TFA . . . . . . . 16 . . mM . . . . 5113 1 3 H2O . . . . . . . 90 . . % . . . . 5113 1 4 D2O . . . . . . . 10 . . % . . . . 5113 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5113 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The cysteine used was 13C-labeled only at position 3 (i.e. the beta carbon).' _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 psi-conotoxin [U-13CB]-Cys4,Cys21 . . 1 $psi-conotoxin . . 16 . . mM . . . . 5113 2 2 D2O . . . . . . . 100 . . % . . . . 5113 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5113 _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 'ionic strength' 16 . mM 5113 1 pH 3.48 . n/a 5113 1 pressure 1 . atm 5113 1 temperature 277 . K 5113 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5113 _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 'ionic strength' 16 . mM 5113 2 pH 3.48 . n/a 5113 2 pressure 1 . atm 5113 2 temperature 295 . K 5113 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5113 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details 'Varian, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5113 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5113 _Software.ID 2 _Software.Name FELIX _Software.Version 97.0 _Software.Details 'MSI, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5113 2 stop_ save_ save_IRMA _Software.Sf_category software _Software.Sf_framecode IRMA _Software.Entry_ID 5113 _Software.ID 3 _Software.Name IRMA _Software.Version 97.0 _Software.Details 'MSI, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5113 3 stop_ save_ save_DGII _Software.Sf_category software _Software.Sf_framecode DGII _Software.Entry_ID 5113 _Software.ID 4 _Software.Name DGII _Software.Version 97.0 _Software.Details 'MSI, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5113 4 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5113 _Software.ID 5 _Software.Name DISCOVER _Software.Version 2.98 _Software.Details 'MSI, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5113 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _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 5113 _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 Varian UNITY . 600 . . . 5113 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 5113 _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 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5113 1 2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5113 1 3 'Half-filtered PE-COSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5113 1 4 'Double half-filtered 2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5113 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 5113 _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 water protons . . . . ppm 4.93 . . 1.0 . . . . . 5113 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5113 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 $sample_1 . 5113 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 HIS HA H 1 4.56 0.1 . 1 . . . . . . . . 5113 1 2 . 1 1 1 1 HIS HB2 H 1 3.39 0.1 . 2 . . . . . . . . 5113 1 3 . 1 1 1 1 HIS HB3 H 1 2.58 0.1 . 2 . . . . . . . . 5113 1 4 . 1 1 1 1 HIS HD2 H 1 7.52 0.1 . 1 . . . . . . . . 5113 1 5 . 1 1 1 1 HIS HE1 H 1 8.61 0.1 . 1 . . . . . . . . 5113 1 6 . 1 1 2 2 HYP HA H 1 4.93 0.1 . 1 . . . . . . . . 5113 1 7 . 1 1 2 2 HYP HB2 H 1 2.47 0.1 . 1 . . . . . . . . 5113 1 8 . 1 1 2 2 HYP HB3 H 1 1.87 0.1 . 1 . . . . . . . . 5113 1 9 . 1 1 2 2 HYP HG H 1 4.20 0.1 . 1 . . . . . . . . 5113 1 10 . 1 1 2 2 HYP HD22 H 1 2.26 0.1 . 1 . . . . . . . . 5113 1 11 . 1 1 2 2 HYP HD23 H 1 3.46 0.1 . 1 . . . . . . . . 5113 1 12 . 1 1 3 3 HYP HA H 1 4.71 0.1 . 1 . . . . . . . . 5113 1 13 . 1 1 3 3 HYP HB2 H 1 2.47 0.1 . 1 . . . . . . . . 5113 1 14 . 1 1 3 3 HYP HB3 H 1 1.94 0.1 . 1 . . . . . . . . 5113 1 15 . 1 1 3 3 HYP HG H 1 4.65 0.1 . 1 . . . . . . . . 5113 1 16 . 1 1 3 3 HYP HD22 H 1 3.64 0.1 . 1 . . . . . . . . 5113 1 17 . 1 1 3 3 HYP HD23 H 1 3.84 0.1 . 1 . . . . . . . . 5113 1 18 . 1 1 4 4 CYS H H 1 9.09 0.1 . 1 . . . . . . . . 5113 1 19 . 1 1 4 4 CYS HA H 1 4.66 0.1 . 1 . . . . . . . . 5113 1 20 . 1 1 4 4 CYS HB2 H 1 3.06 0.1 . 1 . . . . . . . . 5113 1 21 . 1 1 4 4 CYS HB3 H 1 2.85 0.1 . 1 . . . . . . . . 5113 1 22 . 1 1 5 5 CYS H H 1 8.09 0.1 . 1 . . . . . . . . 5113 1 23 . 1 1 5 5 CYS HA H 1 5.39 0.1 . 1 . . . . . . . . 5113 1 24 . 1 1 5 5 CYS HB2 H 1 2.79 0.1 . 1 . . . . . . . . 5113 1 25 . 1 1 5 5 CYS HB3 H 1 2.95 0.1 . 1 . . . . . . . . 5113 1 26 . 1 1 6 6 LEU H H 1 8.23 0.1 . 1 . . . . . . . . 5113 1 27 . 1 1 6 6 LEU HA H 1 4.24 0.1 . 1 . . . . . . . . 5113 1 28 . 1 1 6 6 LEU HB2 H 1 1.09 0.1 . 1 . . . . . . . . 5113 1 29 . 1 1 6 6 LEU HB3 H 1 1.47 0.1 . 1 . . . . . . . . 5113 1 30 . 1 1 6 6 LEU HG H 1 0.87 0.1 . 1 . . . . . . . . 5113 1 31 . 1 1 6 6 LEU HD11 H 1 0.76 0.1 . 2 . . . . . . . . 5113 1 32 . 1 1 6 6 LEU HD12 H 1 0.76 0.1 . 2 . . . . . . . . 5113 1 33 . 1 1 6 6 LEU HD13 H 1 0.76 0.1 . 2 . . . . . . . . 5113 1 34 . 1 1 6 6 LEU HD21 H 1 0.60 0.1 . 2 . . . . . . . . 5113 1 35 . 1 1 6 6 LEU HD22 H 1 0.60 0.1 . 2 . . . . . . . . 5113 1 36 . 1 1 6 6 LEU HD23 H 1 0.60 0.1 . 2 . . . . . . . . 5113 1 37 . 1 1 7 7 TYR H H 1 9.46 0.1 . 1 . . . . . . . . 5113 1 38 . 1 1 7 7 TYR HA H 1 4.30 0.1 . 1 . . . . . . . . 5113 1 39 . 1 1 7 7 TYR HB2 H 1 3.00 0.1 . 1 . . . . . . . . 5113 1 40 . 1 1 7 7 TYR HB3 H 1 3.30 0.1 . 1 . . . . . . . . 5113 1 41 . 1 1 7 7 TYR HD1 H 1 7.05 0.1 . 1 . . . . . . . . 5113 1 42 . 1 1 7 7 TYR HD2 H 1 7.05 0.1 . 1 . . . . . . . . 5113 1 43 . 1 1 7 7 TYR HE1 H 1 6.81 0.1 . 1 . . . . . . . . 5113 1 44 . 1 1 7 7 TYR HE2 H 1 6.81 0.1 . 1 . . . . . . . . 5113 1 45 . 1 1 8 8 GLY H H 1 8.66 0.1 . 1 . . . . . . . . 5113 1 46 . 1 1 8 8 GLY HA2 H 1 3.58 0.1 . 1 . . . . . . . . 5113 1 47 . 1 1 8 8 GLY HA3 H 1 4.15 0.1 . 1 . . . . . . . . 5113 1 48 . 1 1 9 9 LYS H H 1 7.69 0.1 . 1 . . . . . . . . 5113 1 49 . 1 1 9 9 LYS HA H 1 4.48 0.1 . 1 . . . . . . . . 5113 1 50 . 1 1 9 9 LYS HB2 H 1 1.80 0.1 . 2 . . . . . . . . 5113 1 51 . 1 1 9 9 LYS HB3 H 1 1.32 0.1 . 2 . . . . . . . . 5113 1 52 . 1 1 9 9 LYS HG2 H 1 1.41 0.1 . 1 . . . . . . . . 5113 1 53 . 1 1 9 9 LYS HG3 H 1 1.41 0.1 . 1 . . . . . . . . 5113 1 54 . 1 1 9 9 LYS HD2 H 1 1.64 0.1 . 1 . . . . . . . . 5113 1 55 . 1 1 9 9 LYS HD3 H 1 1.64 0.1 . 1 . . . . . . . . 5113 1 56 . 1 1 9 9 LYS HE2 H 1 2.97 0.1 . 1 . . . . . . . . 5113 1 57 . 1 1 9 9 LYS HE3 H 1 2.97 0.1 . 1 . . . . . . . . 5113 1 58 . 1 1 10 10 CYS H H 1 8.52 0.1 . 1 . . . . . . . . 5113 1 59 . 1 1 10 10 CYS HA H 1 4.66 0.1 . 1 . . . . . . . . 5113 1 60 . 1 1 10 10 CYS HB2 H 1 2.82 0.1 . 1 . . . . . . . . 5113 1 61 . 1 1 10 10 CYS HB3 H 1 2.90 0.1 . 1 . . . . . . . . 5113 1 62 . 1 1 11 11 ARG H H 1 9.03 0.1 . 1 . . . . . . . . 5113 1 63 . 1 1 11 11 ARG HA H 1 4.27 0.1 . 1 . . . . . . . . 5113 1 64 . 1 1 11 11 ARG HB2 H 1 1.47 0.1 . 2 . . . . . . . . 5113 1 65 . 1 1 11 11 ARG HB3 H 1 1.10 0.1 . 2 . . . . . . . . 5113 1 66 . 1 1 11 11 ARG HG2 H 1 1.63 0.1 . 1 . . . . . . . . 5113 1 67 . 1 1 11 11 ARG HG3 H 1 1.63 0.1 . 1 . . . . . . . . 5113 1 68 . 1 1 11 11 ARG HD2 H 1 3.16 0.1 . 2 . . . . . . . . 5113 1 69 . 1 1 11 11 ARG HD3 H 1 3.09 0.1 . 2 . . . . . . . . 5113 1 70 . 1 1 11 11 ARG HE H 1 6.65 0.1 . 1 . . . . . . . . 5113 1 71 . 1 1 12 12 ARG H H 1 7.97 0.1 . 1 . . . . . . . . 5113 1 72 . 1 1 12 12 ARG HA H 1 3.97 0.1 . 1 . . . . . . . . 5113 1 73 . 1 1 12 12 ARG HB2 H 1 1.36 0.1 . 1 . . . . . . . . 5113 1 74 . 1 1 12 12 ARG HB3 H 1 1.77 0.1 . 1 . . . . . . . . 5113 1 75 . 1 1 12 12 ARG HG2 H 1 1.45 0.1 . 1 . . . . . . . . 5113 1 76 . 1 1 12 12 ARG HG3 H 1 1.45 0.1 . 1 . . . . . . . . 5113 1 77 . 1 1 12 12 ARG HD2 H 1 3.08 0.1 . 2 . . . . . . . . 5113 1 78 . 1 1 12 12 ARG HD3 H 1 3.01 0.1 . 2 . . . . . . . . 5113 1 79 . 1 1 12 12 ARG HE H 1 7.21 0.1 . 1 . . . . . . . . 5113 1 80 . 1 1 13 13 TYR H H 1 7.15 0.1 . 1 . . . . . . . . 5113 1 81 . 1 1 13 13 TYR HA H 1 4.63 0.1 . 1 . . . . . . . . 5113 1 82 . 1 1 13 13 TYR HB2 H 1 2.10 0.1 . 1 . . . . . . . . 5113 1 83 . 1 1 13 13 TYR HB3 H 1 2.73 0.1 . 1 . . . . . . . . 5113 1 84 . 1 1 13 13 TYR HD1 H 1 6.99 0.1 . 1 . . . . . . . . 5113 1 85 . 1 1 13 13 TYR HD2 H 1 6.99 0.1 . 1 . . . . . . . . 5113 1 86 . 1 1 13 13 TYR HE1 H 1 6.69 0.1 . 1 . . . . . . . . 5113 1 87 . 1 1 13 13 TYR HE2 H 1 6.69 0.1 . 1 . . . . . . . . 5113 1 88 . 1 1 14 14 HYP HA H 1 4.51 0.1 . 1 . . . . . . . . 5113 1 89 . 1 1 14 14 HYP HB2 H 1 2.32 0.1 . 1 . . . . . . . . 5113 1 90 . 1 1 14 14 HYP HB3 H 1 2.11 0.1 . 1 . . . . . . . . 5113 1 91 . 1 1 14 14 HYP HG H 1 4.69 0.1 . 1 . . . . . . . . 5113 1 92 . 1 1 14 14 HYP HD22 H 1 3.76 0.1 . 1 . . . . . . . . 5113 1 93 . 1 1 14 14 HYP HD23 H 1 3.94 0.1 . 1 . . . . . . . . 5113 1 94 . 1 1 15 15 GLY H H 1 8.76 0.1 . 1 . . . . . . . . 5113 1 95 . 1 1 15 15 GLY HA2 H 1 3.77 0.1 . 1 . . . . . . . . 5113 1 96 . 1 1 15 15 GLY HA3 H 1 4.48 0.1 . 1 . . . . . . . . 5113 1 97 . 1 1 16 16 CYS H H 1 8.11 0.1 . 1 . . . . . . . . 5113 1 98 . 1 1 16 16 CYS HA H 1 4.90 0.1 . 1 . . . . . . . . 5113 1 99 . 1 1 16 16 CYS HB2 H 1 3.50 0.1 . 1 . . . . . . . . 5113 1 100 . 1 1 16 16 CYS HB3 H 1 3.13 0.1 . 1 . . . . . . . . 5113 1 101 . 1 1 17 17 SER H H 1 8.35 0.1 . 1 . . . . . . . . 5113 1 102 . 1 1 17 17 SER HA H 1 3.95 0.1 . 1 . . . . . . . . 5113 1 103 . 1 1 17 17 SER HB2 H 1 3.90 0.1 . 1 . . . . . . . . 5113 1 104 . 1 1 17 17 SER HB3 H 1 3.90 0.1 . 1 . . . . . . . . 5113 1 105 . 1 1 18 18 SER H H 1 7.70 0.1 . 1 . . . . . . . . 5113 1 106 . 1 1 18 18 SER HA H 1 4.41 0.1 . 1 . . . . . . . . 5113 1 107 . 1 1 18 18 SER HB2 H 1 3.97 0.1 . 1 . . . . . . . . 5113 1 108 . 1 1 18 18 SER HB3 H 1 3.78 0.1 . 1 . . . . . . . . 5113 1 109 . 1 1 19 19 ALA H H 1 7.79 0.1 . 1 . . . . . . . . 5113 1 110 . 1 1 19 19 ALA HA H 1 4.29 0.1 . 1 . . . . . . . . 5113 1 111 . 1 1 19 19 ALA HB1 H 1 1.52 0.1 . 1 . . . . . . . . 5113 1 112 . 1 1 19 19 ALA HB2 H 1 1.52 0.1 . 1 . . . . . . . . 5113 1 113 . 1 1 19 19 ALA HB3 H 1 1.52 0.1 . 1 . . . . . . . . 5113 1 114 . 1 1 20 20 SER H H 1 9.32 0.1 . 1 . . . . . . . . 5113 1 115 . 1 1 20 20 SER HA H 1 4.06 0.1 . 1 . . . . . . . . 5113 1 116 . 1 1 20 20 SER HB2 H 1 3.91 0.1 . 1 . . . . . . . . 5113 1 117 . 1 1 20 20 SER HB3 H 1 3.98 0.1 . 1 . . . . . . . . 5113 1 118 . 1 1 21 21 CYS H H 1 7.39 0.1 . 1 . . . . . . . . 5113 1 119 . 1 1 21 21 CYS HA H 1 4.68 0.1 . 1 . . . . . . . . 5113 1 120 . 1 1 21 21 CYS HB2 H 1 3.37 0.1 . 1 . . . . . . . . 5113 1 121 . 1 1 21 21 CYS HB3 H 1 3.04 0.1 . 1 . . . . . . . . 5113 1 122 . 1 1 22 22 CYS H H 1 7.75 0.1 . 1 . . . . . . . . 5113 1 123 . 1 1 22 22 CYS HA H 1 4.67 0.1 . 1 . . . . . . . . 5113 1 124 . 1 1 22 22 CYS HB2 H 1 3.04 0.1 . 1 . . . . . . . . 5113 1 125 . 1 1 22 22 CYS HB3 H 1 3.19 0.1 . 1 . . . . . . . . 5113 1 126 . 1 1 23 23 GLN H H 1 7.58 0.1 . 1 . . . . . . . . 5113 1 127 . 1 1 23 23 GLN HA H 1 4.26 0.1 . 1 . . . . . . . . 5113 1 128 . 1 1 23 23 GLN HB2 H 1 2.00 0.1 . 1 . . . . . . . . 5113 1 129 . 1 1 23 23 GLN HB3 H 1 2.12 0.1 . 1 . . . . . . . . 5113 1 130 . 1 1 23 23 GLN HG2 H 1 2.37 0.1 . 1 . . . . . . . . 5113 1 131 . 1 1 23 23 GLN HG3 H 1 2.37 0.1 . 1 . . . . . . . . 5113 1 132 . 1 1 23 23 GLN HE21 H 1 7.30 0.1 . 2 . . . . . . . . 5113 1 133 . 1 1 23 23 GLN HE22 H 1 6.90 0.1 . 2 . . . . . . . . 5113 1 134 . 1 1 24 24 AAR H H 1 8.36 0.1 . 1 . . . . . . . . 5113 1 135 . 1 1 24 24 AAR HA H 1 4.26 0.1 . 1 . . . . . . . . 5113 1 136 . 1 1 24 24 AAR HB2 H 1 1.83 0.1 . 2 . . . . . . . . 5113 1 137 . 1 1 24 24 AAR HB3 H 1 1.73 0.1 . 2 . . . . . . . . 5113 1 138 . 1 1 24 24 AAR HG2 H 1 1.60 0.1 . 2 . . . . . . . . 5113 1 139 . 1 1 24 24 AAR HG3 H 1 1.60 0.1 . 2 . . . . . . . . 5113 1 140 . 1 1 24 24 AAR HD2 H 1 3.16 0.1 . 2 . . . . . . . . 5113 1 141 . 1 1 24 24 AAR HD3 H 1 3.16 0.1 . 2 . . . . . . . . 5113 1 142 . 1 1 24 24 AAR HE H 1 7.21 0.1 . 1 . . . . . . . . 5113 1 stop_ save_