data_5585 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5585 _Entry.Title ; Isolation, structure and activity of GID, a novel alpha4/7-conotoxin with an extended N-terminal sequence ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-12 _Entry.Accession_date 2002-11-13 _Entry.Last_release_date 2002-11-13 _Entry.Original_release_date 2002-11-13 _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 A. Nicke . C. . . 5585 2 M. Loughnan . L. . . 5585 3 E. Millard . L. . . 5585 4 P. Alewood . F. . . 5585 5 D. Adams . J. . . 5585 6 N. Daly . L. . . 5585 7 D. Craik . J. . . 5585 8 R. Lewis . J. . . 5585 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5585 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 90 5585 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' 5585 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5585 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22439744 _Citation.DOI . _Citation.PubMed_ID 12419800 _Citation.Full_citation . _Citation.Title ; Isolation, Structure, and Activity of GID, a Novel Alpha 4/7-conotoxin with an Extended N-terminal Sequence ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3137 _Citation.Page_last 3144 _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 A. Nicke . C. . . 5585 1 2 M. Loughnan . L. . . 5585 1 3 E. Millard . L. . . 5585 1 4 P. Alewood . F. . . 5585 1 5 D. Adams . J. . . 5585 1 6 N. Daly . L. . . 5585 1 7 D. Craik . J. . . 5585 1 8 R. Lewis . J. . . 5585 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Alpha-helix 5585 1 Conotoxin 5585 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_alpha-GID _Assembly.Sf_category assembly _Assembly.Sf_framecode system_alpha-GID _Assembly.Entry_ID 5585 _Assembly.ID 1 _Assembly.Name 'alpha-conotoxin GID' _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 5585 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 'alpha-conotoxin GID' 1 $GID . . . native . . . . . 5585 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 5 5 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . 5585 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 5585 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 1MTQ . . . . . . 5585 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID alpha-GID abbreviation 5585 1 'alpha-conotoxin GID' system 5585 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'neuronal nACh receptor antagonist' 5585 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GID _Entity.Sf_category entity _Entity.Sf_framecode GID _Entity.Entry_ID 5585 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'alpha-conotoxin GID' _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 ; IRDXCCSNPACRVNNXHVC ; _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 19 _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 2008-01-16 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes PDB 1MTQ . 'A Chain A, Three-Dimensional SolutionStructure Of Alpha-Conotoxin Gid By Nmr Spectroscopy' . . . . . 100.00 19 100 100 0.007 . . . . 5585 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GID abbreviation 5585 1 'alpha-conotoxin GID' common 5585 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 . ILE . 5585 1 2 . ARG . 5585 1 3 . ASP . 5585 1 4 . CGU . 5585 1 5 . CYS . 5585 1 6 . CYS . 5585 1 7 . SER . 5585 1 8 . ASN . 5585 1 9 . PRO . 5585 1 10 . ALA . 5585 1 11 . CYS . 5585 1 12 . ARG . 5585 1 13 . VAL . 5585 1 14 . ASN . 5585 1 15 . ASN . 5585 1 16 . HYP . 5585 1 17 . HIS . 5585 1 18 . VAL . 5585 1 19 . CYS . 5585 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 . ILE 1 1 5585 1 . ARG 2 2 5585 1 . ASP 3 3 5585 1 . CGU 4 4 5585 1 . CYS 5 5 5585 1 . CYS 6 6 5585 1 . SER 7 7 5585 1 . ASN 8 8 5585 1 . PRO 9 9 5585 1 . ALA 10 10 5585 1 . CYS 11 11 5585 1 . ARG 12 12 5585 1 . VAL 13 13 5585 1 . ASN 14 14 5585 1 . ASN 15 15 5585 1 . HYP 16 16 5585 1 . HIS 17 17 5585 1 . VAL 18 18 5585 1 . CYS 19 19 5585 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 5585 _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 $GID . 6491 organism . 'Conus Geographus' 'geography cone' . . Eukaryota Metazoa Conus Geographus . . . . . . . . . . . . Venom 5585 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 5585 _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 $GID . 'chemical synthesis' . . . . . . . . . . . . . . . . 5585 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CGU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CGU _Chem_comp.Entry_ID 5585 _Chem_comp.ID CGU _Chem_comp.Provenance . _Chem_comp.Name 'GAMMA-CARBOXY-GLUTAMIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code CGU _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 E _Chem_comp.Three_letter_code CGU _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H9 N O6' _Chem_comp.Formula_weight 191.139 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _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 Mon Jul 25 13:28:03 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(C(C(=O)O)C(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5585 CGU C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5585 CGU InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 InChI InChI 1.03 5585 CGU N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 5585 CGU N[CH](CC(C(O)=O)C(O)=O)C(O)=O SMILES CACTVS 3.341 5585 CGU O=C(O)C(C(=O)O)CC(N)C(=O)O SMILES ACDLabs 10.04 5585 CGU UHBYWPGGCSDKFX-VKHMYHEASA-N InChIKey InChI 1.03 5585 CGU 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 '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 5585 CGU '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5585 CGU 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 . . . . 84.153 . 39.598 . 35.110 . -0.340 1.828 1.451 1 . 5585 CGU CA . CA . . C . . S 0 . . . . no no . . . . 84.103 . 40.544 . 36.215 . -0.320 0.360 1.436 2 . 5585 CGU C . C . . C . . N 0 . . . . no no . . . . 85.312 . 41.493 . 36.033 . 0.145 -0.150 2.775 3 . 5585 CGU O . O . . O . . N 0 . . . . no no . . . . 85.129 . 42.700 . 35.847 . 0.913 0.506 3.437 4 . 5585 CGU OXT . OXT . . O . . N 0 . . . . no yes . . . . 86.524 . 40.944 . 35.948 . -0.292 -1.334 3.231 5 . 5585 CGU CB . CB . . C . . N 0 . . . . no no . . . . 84.084 . 39.812 . 37.571 . 0.634 -0.125 0.344 6 . 5585 CGU CG . CG . . C . . N 0 . . . . no no . . . . 82.904 . 39.995 . 38.557 . 0.161 0.392 -1.015 7 . 5585 CGU CD1 . CD1 . . C . . N 0 . . . . no no . . . . 82.437 . 38.657 . 39.146 . 1.102 -0.085 -2.090 8 . 5585 CGU CD2 . CD2 . . C . . N 0 . . . . no no . . . . 81.785 . 40.785 . 37.909 . -1.226 -0.125 -1.294 9 . 5585 CGU OE11 . OE11 . . O . . N 0 . . . . no no . . . . 81.395 . 38.662 . 39.841 . 2.053 -0.771 -1.799 10 . 5585 CGU OE12 . OE12 . . O . . N 0 . . . . no no . . . . 83.104 . 37.615 . 38.942 . 0.883 0.249 -3.371 11 . 5585 CGU OE21 . OE21 . . O . . N 0 . . . . no no . . . . 80.951 . 40.183 . 37.202 . -1.779 -0.836 -0.489 12 . 5585 CGU OE22 . OE22 . . O . . N 0 . . . . no no . . . . 81.749 . 42.011 . 38.135 . -1.847 0.202 -2.438 13 . 5585 CGU H . H . . H . . N 0 . . . . no no . . . . 83.356 . 38.972 . 35.229 . 0.603 2.129 1.641 14 . 5585 CGU HN2 . HN2 . . H . . N 0 . . . . no no . . . . 85.044 . 39.107 . 35.037 . -0.556 2.125 0.511 15 . 5585 CGU HA . HA . . H . . N 0 . . . . no no . . . . 83.162 . 41.143 . 36.211 . -1.324 -0.014 1.233 16 . 5585 CGU HXT . HXT . . H . . N 0 . . . . no yes . . . . 87.266 . 41.526 . 35.836 . 0.006 -1.661 4.091 17 . 5585 CGU HB2 . HB2 . . H . . N 0 . . . . no no . . . . 84.208 . 38.720 . 37.378 . 1.637 0.249 0.546 18 . 5585 CGU HB3 . HB3 . . H . . N 0 . . . . no no . . . . 85.028 . 40.057 . 38.110 . 0.649 -1.215 0.332 19 . 5585 CGU HG . HG . . H . . N 0 . . . . no no . . . . 83.262 . 40.593 . 39.426 . 0.146 1.482 -1.003 20 . 5585 CGU HE12 . HE12 . . H . . N 0 . . . . no no . . . . 82.814 . 36.786 . 39.306 . 1.486 -0.057 -4.061 21 . 5585 CGU HE22 . HE22 . . H . . N 0 . . . . no no . . . . 81.047 . 42.506 . 37.728 . -2.737 -0.129 -2.618 22 . 5585 CGU 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 . 5585 CGU 2 . SING N H no N 2 . 5585 CGU 3 . SING N HN2 no N 3 . 5585 CGU 4 . SING CA C no N 4 . 5585 CGU 5 . SING CA CB no N 5 . 5585 CGU 6 . SING CA HA no N 6 . 5585 CGU 7 . DOUB C O no N 7 . 5585 CGU 8 . SING C OXT no N 8 . 5585 CGU 9 . SING OXT HXT no N 9 . 5585 CGU 10 . SING CB CG no N 10 . 5585 CGU 11 . SING CB HB2 no N 11 . 5585 CGU 12 . SING CB HB3 no N 12 . 5585 CGU 13 . SING CG CD1 no N 13 . 5585 CGU 14 . SING CG CD2 no N 14 . 5585 CGU 15 . SING CG HG no N 15 . 5585 CGU 16 . DOUB CD1 OE11 no N 16 . 5585 CGU 17 . SING CD1 OE12 no N 17 . 5585 CGU 18 . DOUB CD2 OE21 no N 18 . 5585 CGU 19 . SING CD2 OE22 no N 19 . 5585 CGU 20 . SING OE12 HE12 no N 20 . 5585 CGU 21 . SING OE22 HE22 no N 21 . 5585 CGU stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 5585 _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 5585 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5585 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 5585 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 5585 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 5585 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 5585 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 5585 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 5585 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 5585 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 . 5585 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 5585 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 5585 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 5585 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 5585 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 5585 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 5585 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 5585 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 5585 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 5585 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 5585 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 5585 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 5585 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 5585 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 5585 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 5585 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 5585 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 5585 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 . 5585 HYP 2 . SING N CD no N 2 . 5585 HYP 3 . SING N H no N 3 . 5585 HYP 4 . SING CA C no N 4 . 5585 HYP 5 . SING CA CB no N 5 . 5585 HYP 6 . SING CA HA no N 6 . 5585 HYP 7 . DOUB C O no N 7 . 5585 HYP 8 . SING C OXT no N 8 . 5585 HYP 9 . SING CB CG no N 9 . 5585 HYP 10 . SING CB HB2 no N 10 . 5585 HYP 11 . SING CB HB3 no N 11 . 5585 HYP 12 . SING CG CD no N 12 . 5585 HYP 13 . SING CG OD1 no N 13 . 5585 HYP 14 . SING CG HG no N 14 . 5585 HYP 15 . SING CD HD22 no N 15 . 5585 HYP 16 . SING CD HD23 no N 16 . 5585 HYP 17 . SING OD1 HD1 no N 17 . 5585 HYP 18 . SING OXT HXT no N 18 . 5585 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5585 _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 GID' . . . 1 $GID . . 2.5 . . mM . . . . 5585 1 2 H2O . . . . . . . 90 . . % . . . . 5585 1 3 D2O . . . . . . . 10 . . % . . . . 5585 1 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 5585 _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' 0 . M 5585 1 pH 2.8 0.1 n/a 5585 1 pressure 1 . atm 5585 1 temperature 287 1 K 5585 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5585 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5585 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5585 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.7 _Software.Details 'Xia and Bartels' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5585 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5585 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5585 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5585 _Software.ID 4 _Software.Name CNS _Software.Version 1.0 _Software.Details 'Brunger et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5585 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5585 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5585 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model ARX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5585 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DMX . 750 . . . 5585 1 2 NMR_spectrometer_2 Bruker ARX . 500 . . . 5585 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 5585 _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 TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5585 1 2 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5585 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5585 1 4 E-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5585 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 5585 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5585 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5585 _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 . 5585 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 ILE HA H 1 4.026 0.002 . 1 . . . . . . . . 5585 1 2 . 1 1 1 1 ILE HB H 1 2.139 0.016 . 1 . . . . . . . . 5585 1 3 . 1 1 1 1 ILE HG21 H 1 1.112 0.002 . 1 . . . . . . . . 5585 1 4 . 1 1 1 1 ILE HG22 H 1 1.112 0.002 . 1 . . . . . . . . 5585 1 5 . 1 1 1 1 ILE HG23 H 1 1.112 0.002 . 1 . . . . . . . . 5585 1 6 . 1 1 1 1 ILE HG12 H 1 1.682 0.002 . 1 . . . . . . . . 5585 1 7 . 1 1 1 1 ILE HG13 H 1 1.401 0.002 . 1 . . . . . . . . 5585 1 8 . 1 1 1 1 ILE HD11 H 1 1.182 0.002 . 1 . . . . . . . . 5585 1 9 . 1 1 1 1 ILE HD12 H 1 1.182 0.002 . 1 . . . . . . . . 5585 1 10 . 1 1 1 1 ILE HD13 H 1 1.182 0.002 . 1 . . . . . . . . 5585 1 11 . 1 1 2 2 ARG H H 1 8.968 0.004 . 1 . . . . . . . . 5585 1 12 . 1 1 2 2 ARG HA H 1 4.511 0.003 . 1 . . . . . . . . 5585 1 13 . 1 1 2 2 ARG HB2 H 1 2.000 0.009 . 2 . . . . . . . . 5585 1 14 . 1 1 2 2 ARG HB3 H 1 1.955 0.002 . 2 . . . . . . . . 5585 1 15 . 1 1 2 2 ARG HG2 H 1 1.774 0.002 . 2 . . . . . . . . 5585 1 16 . 1 1 3 3 ASP HA H 1 4.815 0.004 . 1 . . . . . . . . 5585 1 17 . 1 1 3 3 ASP HB2 H 1 3.106 0.007 . 1 . . . . . . . . 5585 1 18 . 1 1 3 3 ASP HB3 H 1 3.011 0.011 . 1 . . . . . . . . 5585 1 19 . 1 1 4 4 CGU HA H 1 4.431 0.003 . 1 . . . . . . . . 5585 1 20 . 1 1 4 4 CGU H H 1 9.103 0.002 . 1 . . . . . . . . 5585 1 21 . 1 1 4 4 CGU HG H 1 3.559 0.004 . 1 . . . . . . . . 5585 1 22 . 1 1 4 4 CGU HB2 H 1 2.568 0.003 . 1 . . . . . . . . 5585 1 23 . 1 1 4 4 CGU HB3 H 1 2.463 0.011 . 1 . . . . . . . . 5585 1 24 . 1 1 5 5 CYS H H 1 8.659 0.010 . 1 . . . . . . . . 5585 1 25 . 1 1 5 5 CYS HA H 1 4.610 0.002 . 1 . . . . . . . . 5585 1 26 . 1 1 5 5 CYS HB2 H 1 3.450 0.002 . 1 . . . . . . . . 5585 1 27 . 1 1 5 5 CYS HB3 H 1 2.967 0.002 . 1 . . . . . . . . 5585 1 28 . 1 1 6 6 CYS H H 1 8.371 0.012 . 1 . . . . . . . . 5585 1 29 . 1 1 6 6 CYS HA H 1 4.528 0.003 . 1 . . . . . . . . 5585 1 30 . 1 1 6 6 CYS HB2 H 1 3.422 0.005 . 1 . . . . . . . . 5585 1 31 . 1 1 6 6 CYS HB3 H 1 3.081 0.001 . 1 . . . . . . . . 5585 1 32 . 1 1 7 7 SER H H 1 8.053 0.011 . 1 . . . . . . . . 5585 1 33 . 1 1 7 7 SER HA H 1 4.669 0.002 . 1 . . . . . . . . 5585 1 34 . 1 1 7 7 SER HB2 H 1 4.130 0.003 . 2 . . . . . . . . 5585 1 35 . 1 1 8 8 ASN H H 1 8.082 0.002 . 1 . . . . . . . . 5585 1 36 . 1 1 8 8 ASN HA H 1 5.451 0.003 . 1 . . . . . . . . 5585 1 37 . 1 1 8 8 ASN HB2 H 1 3.349 0.001 . 2 . . . . . . . . 5585 1 38 . 1 1 8 8 ASN HB3 H 1 3.041 0.011 . 2 . . . . . . . . 5585 1 39 . 1 1 8 8 ASN HD21 H 1 8.082 0.002 . 1 . . . . . . . . 5585 1 40 . 1 1 8 8 ASN HD22 H 1 7.364 0.012 . 1 . . . . . . . . 5585 1 41 . 1 1 9 9 PRO HA H 1 4.273 0.006 . 1 . . . . . . . . 5585 1 42 . 1 1 9 9 PRO HB2 H 1 2.569 0.012 . 1 . . . . . . . . 5585 1 43 . 1 1 9 9 PRO HB3 H 1 2.355 0.014 . 1 . . . . . . . . 5585 1 44 . 1 1 9 9 PRO HG2 H 1 2.209 0.014 . 2 . . . . . . . . 5585 1 45 . 1 1 9 9 PRO HD2 H 1 4.241 0.004 . 2 . . . . . . . . 5585 1 46 . 1 1 9 9 PRO HD3 H 1 4.104 0.003 . 2 . . . . . . . . 5585 1 47 . 1 1 10 10 ALA H H 1 7.909 0.003 . 1 . . . . . . . . 5585 1 48 . 1 1 10 10 ALA HA H 1 4.325 0.004 . 1 . . . . . . . . 5585 1 49 . 1 1 10 10 ALA HB1 H 1 1.543 0.002 . 1 . . . . . . . . 5585 1 50 . 1 1 10 10 ALA HB2 H 1 1.543 0.002 . 1 . . . . . . . . 5585 1 51 . 1 1 10 10 ALA HB3 H 1 1.543 0.002 . 1 . . . . . . . . 5585 1 52 . 1 1 11 11 CYS H H 1 8.098 0.012 . 1 . . . . . . . . 5585 1 53 . 1 1 11 11 CYS HA H 1 4.464 0.003 . 1 . . . . . . . . 5585 1 54 . 1 1 11 11 CYS HB2 H 1 4.252 0.004 . 1 . . . . . . . . 5585 1 55 . 1 1 11 11 CYS HB3 H 1 3.491 0.003 . 1 . . . . . . . . 5585 1 56 . 1 1 12 12 ARG H H 1 8.637 0.002 . 1 . . . . . . . . 5585 1 57 . 1 1 12 12 ARG HA H 1 4.113 0.003 . 1 . . . . . . . . 5585 1 58 . 1 1 12 12 ARG HB2 H 1 2.163 0.009 . 2 . . . . . . . . 5585 1 59 . 1 1 12 12 ARG HB3 H 1 2.038 0.014 . 2 . . . . . . . . 5585 1 60 . 1 1 12 12 ARG HG2 H 1 1.920 0.012 . 2 . . . . . . . . 5585 1 61 . 1 1 12 12 ARG HG3 H 1 1.780 0.014 . 2 . . . . . . . . 5585 1 62 . 1 1 13 13 VAL H H 1 7.706 0.010 . 1 . . . . . . . . 5585 1 63 . 1 1 13 13 VAL HA H 1 4.062 0.002 . 1 . . . . . . . . 5585 1 64 . 1 1 13 13 VAL HB H 1 2.318 0.012 . 1 . . . . . . . . 5585 1 65 . 1 1 13 13 VAL HG11 H 1 1.173 0.002 . 1 . . . . . . . . 5585 1 66 . 1 1 13 13 VAL HG12 H 1 1.173 0.002 . 1 . . . . . . . . 5585 1 67 . 1 1 13 13 VAL HG13 H 1 1.173 0.002 . 1 . . . . . . . . 5585 1 68 . 1 1 13 13 VAL HG21 H 1 1.099 0.002 . 1 . . . . . . . . 5585 1 69 . 1 1 13 13 VAL HG22 H 1 1.099 0.002 . 1 . . . . . . . . 5585 1 70 . 1 1 13 13 VAL HG23 H 1 1.099 0.002 . 1 . . . . . . . . 5585 1 71 . 1 1 14 14 ASN H H 1 7.786 0.002 . 1 . . . . . . . . 5585 1 72 . 1 1 14 14 ASN HA H 1 4.932 0.001 . 1 . . . . . . . . 5585 1 73 . 1 1 14 14 ASN HB2 H 1 3.088 0.002 . 2 . . . . . . . . 5585 1 74 . 1 1 14 14 ASN HB3 H 1 2.897 0.002 . 2 . . . . . . . . 5585 1 75 . 1 1 14 14 ASN HD21 H 1 7.866 0.002 . 1 . . . . . . . . 5585 1 76 . 1 1 14 14 ASN HD22 H 1 7.127 0.002 . 1 . . . . . . . . 5585 1 77 . 1 1 15 15 ASN H H 1 7.844 0.002 . 1 . . . . . . . . 5585 1 78 . 1 1 15 15 ASN HA H 1 5.280 0.002 . 1 . . . . . . . . 5585 1 79 . 1 1 15 15 ASN HB2 H 1 2.906 0.010 . 2 . . . . . . . . 5585 1 80 . 1 1 15 15 ASN HB3 H 1 2.839 0.013 . 2 . . . . . . . . 5585 1 81 . 1 1 15 15 ASN HD21 H 1 7.879 0.002 . 1 . . . . . . . . 5585 1 82 . 1 1 15 15 ASN HD22 H 1 7.474 0.002 . 1 . . . . . . . . 5585 1 83 . 1 1 16 16 HYP HA H 1 4.667 0.003 . 1 . . . . . . . . 5585 1 84 . 1 1 16 16 HYP HB2 H 1 2.406 0.014 . 1 . . . . . . . . 5585 1 85 . 1 1 16 16 HYP HB3 H 1 2.066 0.010 . 1 . . . . . . . . 5585 1 86 . 1 1 16 16 HYP HG H 1 4.512 0.003 . 2 . . . . . . . . 5585 1 87 . 1 1 16 16 HYP HD22 H 1 3.970 0.011 . 2 . . . . . . . . 5585 1 88 . 1 1 16 16 HYP HD23 H 1 3.711 0.010 . 2 . . . . . . . . 5585 1 89 . 1 1 17 17 HIS H H 1 8.896 0.002 . 1 . . . . . . . . 5585 1 90 . 1 1 17 17 HIS HA H 1 4.833 0.002 . 1 . . . . . . . . 5585 1 91 . 1 1 17 17 HIS HB2 H 1 3.529 0.005 . 1 . . . . . . . . 5585 1 92 . 1 1 17 17 HIS HB3 H 1 3.449 0.008 . 1 . . . . . . . . 5585 1 93 . 1 1 18 18 VAL H H 1 7.819 0.016 . 1 . . . . . . . . 5585 1 94 . 1 1 18 18 VAL HA H 1 4.367 0.002 . 1 . . . . . . . . 5585 1 95 . 1 1 18 18 VAL HB H 1 2.342 0.014 . 1 . . . . . . . . 5585 1 96 . 1 1 18 18 VAL HG11 H 1 1.113 0.003 . 1 . . . . . . . . 5585 1 97 . 1 1 18 18 VAL HG12 H 1 1.113 0.003 . 1 . . . . . . . . 5585 1 98 . 1 1 18 18 VAL HG13 H 1 1.113 0.003 . 1 . . . . . . . . 5585 1 99 . 1 1 19 19 CYS H H 1 8.209 0.001 . 1 . . . . . . . . 5585 1 100 . 1 1 19 19 CYS HA H 1 4.992 0.004 . 1 . . . . . . . . 5585 1 101 . 1 1 19 19 CYS HB2 H 1 3.455 0.009 . 1 . . . . . . . . 5585 1 102 . 1 1 19 19 CYS HB3 H 1 2.958 0.002 . 1 . . . . . . . . 5585 1 stop_ save_