data_20023 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20023 _Entry.Title ; Structure, dynamics and selectivity of the sodium channel blocker mu-conotoxin SIIIA ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-05-28 _Entry.Accession_date 2008-05-28 _Entry.Last_release_date 2009-03-02 _Entry.Original_release_date 2009-03-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shenggen Yao . . . 20023 2 Minmin Zhang . . . 20023 3 Doju Yoshikami . . . 20023 4 Layla Azam . . . 20023 5 Baldomero Olivera . M. . 20023 6 Grzegorz Bulaj . . . 20023 7 Raymond Norton . S. . 20023 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 20023 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Walter and Eliza Hall Institute of Medical Research' . 20023 2 . 'University of Utah' . 20023 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID mu-conotoxin . 20023 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20023 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 111 20023 '13C chemical shifts' 52 20023 '15N chemical shifts' 26 20023 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 . . 2009-03-02 2008-05-28 original author . 20023 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1Q2J . 20023 BMRB 5881 'proton chemical shifts SmIIIA' 20023 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20023 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18798648 _Citation.Full_citation . _Citation.Title 'Structure, dynamics and selectivity of the sodium channel blocker mu-conotoxin SIIIA' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 41 _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 10940 _Citation.Page_last 10949 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shenggen Yao . . . 20023 1 2 Min-Min Zhang . . . 20023 1 3 Doju Yoshikami . . . 20023 1 4 Layla Azam . . . 20023 1 5 Baldomero Olivera . M. . 20023 1 6 Grzegorz Bulaj . . . 20023 1 7 Raymond Norton . S. . 20023 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20023 _Assembly.ID 1 _Assembly.Name 'SIIIA monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SIIIA 1 $SIIIA A . yes native no no . . . 20023 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SIIIA _Entity.Sf_category entity _Entity.Sf_framecode SIIIA _Entity.Entry_ID 20023 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SIIIA _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 ; XNCCNGGCSSKWCRDHARCC X ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no BMRB 20025 . SIIIA . . . . . 90.48 20 100.00 100.00 4.43e-03 . . . . 20023 1 2 no GB AAO48588 . "mu conotoxin SIIIA precursor [Conus striatus]" . . . . . 90.48 73 100.00 100.00 2.86e-04 . . . . 20023 1 3 no GB AEX60326 . "M superfamily MMSK group conopeptide S3-RDHAR03 [Conus striatus]" . . . . . 90.48 72 100.00 100.00 2.95e-04 . . . . 20023 1 4 no GB AEX60330 . "M superfamily MMSK group conopeptide S3-RDHAR02 [Conus striatus]" . . . . . 90.48 73 100.00 100.00 2.53e-04 . . . . 20023 1 5 no GB AEX60428 . "M superfamily MMSK group conopeptide S3-RDHAR04 [Conus striatus]" . . . . . 90.48 73 100.00 100.00 2.89e-04 . . . . 20023 1 6 no SP Q86DU6 . "RecName: Full=Mu-conotoxin SIIIA; Flags: Precursor [Conus striatus]" . . . . . 90.48 73 100.00 100.00 2.86e-04 . . . . 20023 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PCA . 20023 1 2 . ASN . 20023 1 3 . CYS . 20023 1 4 . CYS . 20023 1 5 . ASN . 20023 1 6 . GLY . 20023 1 7 . GLY . 20023 1 8 . CYS . 20023 1 9 . SER . 20023 1 10 . SER . 20023 1 11 . LYS . 20023 1 12 . TRP . 20023 1 13 . CYS . 20023 1 14 . ARG . 20023 1 15 . ASP . 20023 1 16 . HIS . 20023 1 17 . ALA . 20023 1 18 . ARG . 20023 1 19 . CYS . 20023 1 20 . CYS . 20023 1 21 . NH2 . 20023 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PCA 1 1 20023 1 . ASN 2 2 20023 1 . CYS 3 3 20023 1 . CYS 4 4 20023 1 . ASN 5 5 20023 1 . GLY 6 6 20023 1 . GLY 7 7 20023 1 . CYS 8 8 20023 1 . SER 9 9 20023 1 . SER 10 10 20023 1 . LYS 11 11 20023 1 . TRP 12 12 20023 1 . CYS 13 13 20023 1 . ARG 14 14 20023 1 . ASP 15 15 20023 1 . HIS 16 16 20023 1 . ALA 17 17 20023 1 . ARG 18 18 20023 1 . CYS 19 19 20023 1 . CYS 20 20 20023 1 . NH2 21 21 20023 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 20023 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SIIIA . 6493 organism . 'Conus striatus' 'striated cone' . . Eukaryota Metazoa Conus striatus . . . . . . . . . . . . . . . . . . . . . 20023 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 20023 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SIIIA . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20023 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 20023 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 20023 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20023 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 20023 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 20023 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 20023 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 20023 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 20023 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20023 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 20023 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 20023 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 20023 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 20023 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 20023 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 20023 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 20023 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 20023 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 20023 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 20023 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 20023 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 20023 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 20023 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 20023 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 20023 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 20023 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 20023 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 20023 PCA 2 . SING N CD no N 2 . 20023 PCA 3 . SING N H no N 3 . 20023 PCA 4 . SING CA CB no N 4 . 20023 PCA 5 . SING CA C no N 5 . 20023 PCA 6 . SING CA HA no N 6 . 20023 PCA 7 . SING CB CG no N 7 . 20023 PCA 8 . SING CB HB2 no N 8 . 20023 PCA 9 . SING CB HB3 no N 9 . 20023 PCA 10 . SING CG CD no N 10 . 20023 PCA 11 . SING CG HG2 no N 11 . 20023 PCA 12 . SING CG HG3 no N 12 . 20023 PCA 13 . DOUB CD OE no N 13 . 20023 PCA 14 . DOUB C O no N 14 . 20023 PCA 15 . SING C OXT no N 15 . 20023 PCA 16 . SING OXT HXT no N 16 . 20023 PCA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 20023 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 20023 NH2 N SMILES ACDLabs 10.04 20023 NH2 [NH2] SMILES CACTVS 3.341 20023 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 20023 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 20023 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20023 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 20023 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 20023 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20023 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 20023 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 20023 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 20023 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 20023 NH2 2 . SING N HN2 no N 2 . 20023 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20023 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SIIIA 'natural abundance' . . 1 $SIIIA . . 0.9 . . mM 0.1 . . . 20023 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 20023 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SIIIA 'natural abundance' . . 1 $SIIIA . . 0.9 . . mM 0.1 . . . 20023 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 20023 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 298 0.2 K 20023 1 pH 4.2 0.1 pH 20023 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 20023 _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 temperature 283 0.2 K 20023 2 pH 4.2 0.1 pH 20023 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 20023 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 310 0.2 K 20023 3 pH 4.2 0.1 pH 20023 3 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20023 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20023 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20023 1 processing 20023 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 20023 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 20023 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20023 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20023 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20023 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20023 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20023 _Software.ID 4 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20023 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20023 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20023 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'using a TXI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 20023 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20023 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 'using a TXI cryoprobe' . . 20023 1 2 spectrometer_2 Bruker DRX . 600 . . . 20023 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 20023 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20023 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20023 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20023 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20023 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20023 1 6 '2D 1H-13C HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20023 1 7 '2D 1H-13C HMQC-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20023 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20023 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.766 internal indirect 1.0 . . . . . . . . . 20023 1 C 13 water protons . . . . ppm 4.766 internal indirect 0.251449453 . . . . . . . . . 20023 1 N 15 water protons . . . . ppm 4.766 internal indirect 0.101329118 . . . . . . . . . 20023 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20023 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 20023 1 2 '2D 1H-1H TOCSY' . . . 20023 1 3 '2D 1H-1H NOESY' . . . 20023 1 5 '2D 1H-13C HSQC' . . . 20023 1 6 '2D 1H-13C HMQC' . . . 20023 1 7 '2D 1H-13C HMQC-TOCSY' . . . 20023 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 PCA H H 1 7.75 0.02 . 1 . . . . 1 PGLU H . 20023 1 2 . 1 1 1 1 PCA HA H 1 4.28 0.02 . 1 . . . . 1 PGLU HA . 20023 1 3 . 1 1 1 1 PCA HB2 H 1 2.02 0.02 . 2 . . . . 1 PGLU HB2 . 20023 1 4 . 1 1 1 1 PCA HB3 H 1 2.42 0.02 . 2 . . . . 1 PGLU HB3 . 20023 1 5 . 1 1 1 1 PCA HG2 H 1 2.19 0.02 . 2 . . . . 1 PGLU HG2 . 20023 1 6 . 1 1 1 1 PCA HG3 H 1 2.42 0.02 . 2 . . . . 1 PGLU HG3 . 20023 1 7 . 1 1 1 1 PCA CA C 13 59.7 0.2 . 1 . . . . 1 PGLU CA . 20023 1 8 . 1 1 1 1 PCA CB C 13 28.2 0.2 . 1 . . . . 1 PGLU CB . 20023 1 9 . 1 1 1 1 PCA CG C 13 32.1 0.2 . 1 . . . . 1 PGLU CG . 20023 1 10 . 1 1 1 1 PCA N N 15 124.8 0.2 . 1 . . . . 1 PGLU N . 20023 1 11 . 1 1 2 2 ASN H H 1 8.70 0.02 . 1 . . . . 2 ASN H . 20023 1 12 . 1 1 2 2 ASN HA H 1 4.76 0.02 . 1 . . . . 2 ASN HA . 20023 1 13 . 1 1 2 2 ASN HB2 H 1 2.77 0.02 . 2 . . . . 2 ASN HB2 . 20023 1 14 . 1 1 2 2 ASN HB3 H 1 2.96 0.02 . 2 . . . . 2 ASN HB3 . 20023 1 15 . 1 1 2 2 ASN HD21 H 1 6.97 0.02 . 2 . . . . 2 ASN HD21 . 20023 1 16 . 1 1 2 2 ASN HD22 H 1 7.64 0.02 . 2 . . . . 2 ASN HD22 . 20023 1 17 . 1 1 2 2 ASN CA C 13 53.1 0.2 . 1 . . . . 2 ASN CA . 20023 1 18 . 1 1 2 2 ASN CB C 13 38.3 0.2 . 1 . . . . 2 ASN CB . 20023 1 19 . 1 1 2 2 ASN N N 15 119.5 0.2 . 1 . . . . 2 ASN N . 20023 1 20 . 1 1 2 2 ASN ND2 N 15 112.7 0.2 . 1 . . . . 2 ASN ND2 . 20023 1 21 . 1 1 3 3 CYS H H 1 8.64 0.02 . 1 . . . . 3 CYS H . 20023 1 22 . 1 1 3 3 CYS HA H 1 4.45 0.02 . 1 . . . . 3 CYS HA . 20023 1 23 . 1 1 3 3 CYS HB2 H 1 2.87 0.02 . 2 . . . . 3 CYS HB2 . 20023 1 24 . 1 1 3 3 CYS HB3 H 1 2.87 0.02 . 2 . . . . 3 CYS HB3 . 20023 1 25 . 1 1 3 3 CYS CA C 13 57.2 0.2 . 1 . . . . 3 CYS CA . 20023 1 26 . 1 1 3 3 CYS CB C 13 38.1 0.2 . 1 . . . . 3 CYS CB . 20023 1 27 . 1 1 3 3 CYS N N 15 118.9 0.2 . 1 . . . . 3 CYS N . 20023 1 28 . 1 1 4 4 CYS H H 1 8.26 0.02 . 1 . . . . 4 CYS H . 20023 1 29 . 1 1 4 4 CYS HA H 1 4.65 0.02 . 1 . . . . 4 CYS HA . 20023 1 30 . 1 1 4 4 CYS HB2 H 1 2.77 0.02 . 2 . . . . 4 CYS HB2 . 20023 1 31 . 1 1 4 4 CYS HB3 H 1 3.53 0.02 . 2 . . . . 4 CYS HB3 . 20023 1 32 . 1 1 4 4 CYS CA C 13 54.8 0.2 . 1 . . . . 4 CYS CA . 20023 1 33 . 1 1 4 4 CYS CB C 13 37.9 0.2 . 1 . . . . 4 CYS CB . 20023 1 34 . 1 1 4 4 CYS N N 15 113.1 0.2 . 1 . . . . 4 CYS N . 20023 1 35 . 1 1 5 5 ASN H H 1 8.01 0.02 . 1 . . . . 5 ASN H . 20023 1 36 . 1 1 5 5 ASN HA H 1 5.01 0.02 . 1 . . . . 5 ASN HA . 20023 1 37 . 1 1 5 5 ASN HB2 H 1 2.61 0.02 . 2 . . . . 5 ASN HB2 . 20023 1 38 . 1 1 5 5 ASN HB3 H 1 2.88 0.02 . 2 . . . . 5 ASN HB3 . 20023 1 39 . 1 1 5 5 ASN HD21 H 1 6.87 0.02 . 2 . . . . 5 ASN HD21 . 20023 1 40 . 1 1 5 5 ASN HD22 H 1 7.60 0.02 . 2 . . . . 5 ASN HD22 . 20023 1 41 . 1 1 5 5 ASN CA C 13 52.3 0.2 . 1 . . . . 5 ASN CA . 20023 1 42 . 1 1 5 5 ASN CB C 13 38.4 0.2 . 1 . . . . 5 ASN CB . 20023 1 43 . 1 1 5 5 ASN N N 15 119.9 0.2 . 1 . . . . 5 ASN N . 20023 1 44 . 1 1 5 5 ASN ND2 N 15 112.3 0.2 . 1 . . . . 5 ASN ND2 . 20023 1 45 . 1 1 6 6 GLY H H 1 8.24 0.02 . 1 . . . . 6 GLY H . 20023 1 46 . 1 1 6 6 GLY HA2 H 1 3.92 0.02 . 2 . . . . 6 GLY HA2 . 20023 1 47 . 1 1 6 6 GLY HA3 H 1 4.28 0.02 . 2 . . . . 6 GLY HA3 . 20023 1 48 . 1 1 6 6 GLY CA C 13 46.0 0.2 . 1 . . . . 6 GLY CA . 20023 1 49 . 1 1 6 6 GLY N N 15 107.8 0.2 . 1 . . . . 6 GLY N . 20023 1 50 . 1 1 7 7 GLY H H 1 7.62 0.02 . 1 . . . . 7 GLY H . 20023 1 51 . 1 1 7 7 GLY HA2 H 1 3.94 0.02 . 2 . . . . 7 GLY HA2 . 20023 1 52 . 1 1 7 7 GLY HA3 H 1 4.50 0.02 . 2 . . . . 7 GLY HA3 . 20023 1 53 . 1 1 7 7 GLY CA C 13 46.4 0.2 . 1 . . . . 7 GLY CA . 20023 1 54 . 1 1 7 7 GLY N N 15 108.0 0.2 . 1 . . . . 7 GLY N . 20023 1 55 . 1 1 8 8 CYS H H 1 8.36 0.02 . 1 . . . . 8 CYS H . 20023 1 56 . 1 1 8 8 CYS HA H 1 4.48 0.02 . 1 . . . . 8 CYS HA . 20023 1 57 . 1 1 8 8 CYS HB2 H 1 3.02 0.02 . 2 . . . . 8 CYS HB2 . 20023 1 58 . 1 1 8 8 CYS HB3 H 1 3.30 0.02 . 2 . . . . 8 CYS HB3 . 20023 1 59 . 1 1 8 8 CYS CA C 13 56.2 0.2 . 1 . . . . 8 CYS CA . 20023 1 60 . 1 1 8 8 CYS CB C 13 36.5 0.2 . 1 . . . . 8 CYS CB . 20023 1 61 . 1 1 8 8 CYS N N 15 116.6 0.2 . 1 . . . . 8 CYS N . 20023 1 62 . 1 1 9 9 SER H H 1 8.23 0.02 . 1 . . . . 9 SER H . 20023 1 63 . 1 1 9 9 SER HA H 1 4.32 0.02 . 1 . . . . 9 SER HA . 20023 1 64 . 1 1 9 9 SER HB2 H 1 3.89 0.02 . 2 . . . . 9 SER HB2 . 20023 1 65 . 1 1 9 9 SER HB3 H 1 3.97 0.02 . 2 . . . . 9 SER HB3 . 20023 1 66 . 1 1 9 9 SER CA C 13 59.9 0.2 . 1 . . . . 9 SER CA . 20023 1 67 . 1 1 9 9 SER CB C 13 63.0 0.2 . 1 . . . . 9 SER CB . 20023 1 68 . 1 1 9 9 SER N N 15 113.2 0.2 . 1 . . . . 9 SER N . 20023 1 69 . 1 1 10 10 SER H H 1 7.89 0.02 . 1 . . . . 10 SER H . 20023 1 70 . 1 1 10 10 SER HA H 1 4.64 0.02 . 1 . . . . 10 SER HA . 20023 1 71 . 1 1 10 10 SER HB2 H 1 4.04 0.02 . 2 . . . . 10 SER HB2 . 20023 1 72 . 1 1 10 10 SER HB3 H 1 4.28 0.02 . 2 . . . . 10 SER HB3 . 20023 1 73 . 1 1 10 10 SER CA C 13 57.1 0.2 . 1 . . . . 10 SER CA . 20023 1 74 . 1 1 10 10 SER CB C 13 65.0 0.2 . 1 . . . . 10 SER CB . 20023 1 75 . 1 1 10 10 SER N N 15 117.9 0.2 . 1 . . . . 10 SER N . 20023 1 76 . 1 1 11 11 LYS H H 1 8.98 0.02 . 1 . . . . 11 LYS H . 20023 1 77 . 1 1 11 11 LYS HA H 1 3.86 0.02 . 1 . . . . 11 LYS HA . 20023 1 78 . 1 1 11 11 LYS HB2 H 1 1.91 0.02 . 2 . . . . 11 LYS HB2 . 20023 1 79 . 1 1 11 11 LYS HB3 H 1 1.91 0.02 . 2 . . . . 11 LYS HB3 . 20023 1 80 . 1 1 11 11 LYS HD2 H 1 1.66 0.02 . 2 . . . . 11 LYS HD2 . 20023 1 81 . 1 1 11 11 LYS HD3 H 1 1.75 0.02 . 2 . . . . 11 LYS HD3 . 20023 1 82 . 1 1 11 11 LYS HE2 H 1 3.03 0.02 . 2 . . . . 11 LYS HE2 . 20023 1 83 . 1 1 11 11 LYS HE3 H 1 3.03 0.02 . 2 . . . . 11 LYS HE3 . 20023 1 84 . 1 1 11 11 LYS HG2 H 1 1.44 0.02 . 2 . . . . 11 LYS HG2 . 20023 1 85 . 1 1 11 11 LYS HG3 H 1 1.44 0.02 . 2 . . . . 11 LYS HG3 . 20023 1 86 . 1 1 11 11 LYS CA C 13 59.9 0.2 . 1 . . . . 11 LYS CA . 20023 1 87 . 1 1 11 11 LYS CB C 13 32.5 0.2 . 1 . . . . 11 LYS CB . 20023 1 88 . 1 1 11 11 LYS CD C 13 29.0 0.2 . 1 . . . . 11 LYS CD . 20023 1 89 . 1 1 11 11 LYS CE C 13 42.3 0.2 . 1 . . . . 11 LYS CE . 20023 1 90 . 1 1 11 11 LYS CG C 13 25.1 0.2 . 1 . . . . 11 LYS CG . 20023 1 91 . 1 1 11 11 LYS N N 15 127.4 0.2 . 1 . . . . 11 LYS N . 20023 1 92 . 1 1 12 12 TRP H H 1 8.72 0.02 . 1 . . . . 12 TRP H . 20023 1 93 . 1 1 12 12 TRP HA H 1 4.30 0.02 . 1 . . . . 12 TRP HA . 20023 1 94 . 1 1 12 12 TRP HB2 H 1 3.20 0.02 . 2 . . . . 12 TRP HB2 . 20023 1 95 . 1 1 12 12 TRP HB3 H 1 3.41 0.02 . 2 . . . . 12 TRP HB3 . 20023 1 96 . 1 1 12 12 TRP HD1 H 1 7.21 0.02 . 1 . . . . 12 TRP HD1 . 20023 1 97 . 1 1 12 12 TRP HE1 H 1 10.01 0.02 . 1 . . . . 12 TRP HE1 . 20023 1 98 . 1 1 12 12 TRP HE3 H 1 7.36 0.02 . 1 . . . . 12 TRP HE3 . 20023 1 99 . 1 1 12 12 TRP HH2 H 1 7.07 0.02 . 1 . . . . 12 TRP HH2 . 20023 1 100 . 1 1 12 12 TRP HZ2 H 1 7.13 0.02 . 1 . . . . 12 TRP HZ2 . 20023 1 101 . 1 1 12 12 TRP HZ3 H 1 7.12 0.02 . 1 . . . . 12 TRP HZ3 . 20023 1 102 . 1 1 12 12 TRP CA C 13 62.8 0.2 . 1 . . . . 12 TRP CA . 20023 1 103 . 1 1 12 12 TRP CB C 13 29.5 0.2 . 1 . . . . 12 TRP CB . 20023 1 104 . 1 1 12 12 TRP CD1 C 13 127.2 0.2 . 1 . . . . 12 TRP CD1 . 20023 1 105 . 1 1 12 12 TRP CE3 C 13 121.0 0.2 . 1 . . . . 12 TRP CE3 . 20023 1 106 . 1 1 12 12 TRP CZ2 C 13 114.6 0.2 . 1 . . . . 12 TRP CZ2 . 20023 1 107 . 1 1 12 12 TRP CZ3 C 13 122.5 0.2 . 1 . . . . 12 TRP CZ3 . 20023 1 108 . 1 1 12 12 TRP N N 15 117.4 0.2 . 1 . . . . 12 TRP N . 20023 1 109 . 1 1 12 12 TRP NE1 N 15 130.0 0.2 . 1 . . . . 12 TRP NE1 . 20023 1 110 . 1 1 13 13 CYS H H 1 7.91 0.02 . 1 . . . . 13 CYS H . 20023 1 111 . 1 1 13 13 CYS HA H 1 4.45 0.02 . 1 . . . . 13 CYS HA . 20023 1 112 . 1 1 13 13 CYS HB2 H 1 3.29 0.02 . 2 . . . . 13 CYS HB2 . 20023 1 113 . 1 1 13 13 CYS HB3 H 1 3.29 0.02 . 2 . . . . 13 CYS HB3 . 20023 1 114 . 1 1 13 13 CYS CA C 13 57.6 0.2 . 1 . . . . 13 CYS CA . 20023 1 115 . 1 1 13 13 CYS CB C 13 37.1 0.2 . 1 . . . . 13 CYS CB . 20023 1 116 . 1 1 13 13 CYS N N 15 116.7 0.2 . 1 . . . . 13 CYS N . 20023 1 117 . 1 1 14 14 ARG H H 1 8.34 0.02 . 1 . . . . 14 ARG H . 20023 1 118 . 1 1 14 14 ARG HA H 1 3.82 0.02 . 1 . . . . 14 ARG HA . 20023 1 119 . 1 1 14 14 ARG HB2 H 1 1.93 0.02 . 2 . . . . 14 ARG HB2 . 20023 1 120 . 1 1 14 14 ARG HB3 H 1 1.93 0.02 . 2 . . . . 14 ARG HB3 . 20023 1 121 . 1 1 14 14 ARG HD2 H 1 3.18 0.02 . 2 . . . . 14 ARG HD2 . 20023 1 122 . 1 1 14 14 ARG HD3 H 1 3.24 0.02 . 2 . . . . 14 ARG HD3 . 20023 1 123 . 1 1 14 14 ARG HE H 1 7.12 0.02 . 1 . . . . 14 ARG HE . 20023 1 124 . 1 1 14 14 ARG HG2 H 1 1.62 0.02 . 2 . . . . 14 ARG HG2 . 20023 1 125 . 1 1 14 14 ARG HG3 H 1 1.62 0.02 . 2 . . . . 14 ARG HG3 . 20023 1 126 . 1 1 14 14 ARG CA C 13 60.1 0.2 . 1 . . . . 14 ARG CA . 20023 1 127 . 1 1 14 14 ARG CB C 13 29.8 0.2 . 1 . . . . 14 ARG CB . 20023 1 128 . 1 1 14 14 ARG CD C 13 43.8 0.2 . 1 . . . . 14 ARG CD . 20023 1 129 . 1 1 14 14 ARG CG C 13 28.1 0.2 . 1 . . . . 14 ARG CG . 20023 1 130 . 1 1 14 14 ARG N N 15 120.9 0.2 . 1 . . . . 14 ARG N . 20023 1 131 . 1 1 14 14 ARG NE N 15 84.7 0.2 . 1 . . . . 14 ARG NE . 20023 1 132 . 1 1 15 15 ASP H H 1 7.97 0.02 . 1 . . . . 15 ASP H . 20023 1 133 . 1 1 15 15 ASP HA H 1 4.32 0.02 . 1 . . . . 15 ASP HA . 20023 1 134 . 1 1 15 15 ASP HB2 H 1 1.87 0.02 . 2 . . . . 15 ASP HB2 . 20023 1 135 . 1 1 15 15 ASP HB3 H 1 2.26 0.02 . 2 . . . . 15 ASP HB3 . 20023 1 136 . 1 1 15 15 ASP CA C 13 55.7 0.2 . 1 . . . . 15 ASP CA . 20023 1 137 . 1 1 15 15 ASP CB C 13 41.0 0.2 . 1 . . . . 15 ASP CB . 20023 1 138 . 1 1 15 15 ASP N N 15 116.1 0.2 . 1 . . . . 15 ASP N . 20023 1 139 . 1 1 16 16 HIS H H 1 7.51 0.02 . 1 . . . . 16 HIS H . 20023 1 140 . 1 1 16 16 HIS HA H 1 4.45 0.02 . 1 . . . . 16 HIS HA . 20023 1 141 . 1 1 16 16 HIS HB2 H 1 1.43 0.02 . 2 . . . . 16 HIS HB2 . 20023 1 142 . 1 1 16 16 HIS HB3 H 1 2.63 0.02 . 2 . . . . 16 HIS HB3 . 20023 1 143 . 1 1 16 16 HIS HD2 H 1 6.42 0.02 . 1 . . . . 16 HIS HD2 . 20023 1 144 . 1 1 16 16 HIS HE1 H 1 8.33 0.02 . 1 . . . . 16 HIS HE1 . 20023 1 145 . 1 1 16 16 HIS CA C 13 57.2 0.2 . 1 . . . . 16 HIS CA . 20023 1 146 . 1 1 16 16 HIS CB C 13 29.9 0.2 . 1 . . . . 16 HIS CB . 20023 1 147 . 1 1 16 16 HIS CD2 C 13 120.4 0.2 . 1 . . . . 16 HIS CD2 . 20023 1 148 . 1 1 16 16 HIS CE1 C 13 135.9 0.2 . 1 . . . . 16 HIS CE1 . 20023 1 149 . 1 1 16 16 HIS N N 15 112.8 0.2 . 1 . . . . 16 HIS N . 20023 1 150 . 1 1 17 17 ALA H H 1 8.46 0.02 . 1 . . . . 17 ALA H . 20023 1 151 . 1 1 17 17 ALA HA H 1 4.78 0.02 . 1 . . . . 17 ALA HA . 20023 1 152 . 1 1 17 17 ALA HB1 H 1 1.56 0.02 . 1 . . . . 17 ALA MB . 20023 1 153 . 1 1 17 17 ALA HB2 H 1 1.56 0.02 . 1 . . . . 17 ALA MB . 20023 1 154 . 1 1 17 17 ALA HB3 H 1 1.56 0.02 . 1 . . . . 17 ALA MB . 20023 1 155 . 1 1 17 17 ALA CA C 13 51.8 0.2 . 1 . . . . 17 ALA CA . 20023 1 156 . 1 1 17 17 ALA CB C 13 20.9 0.2 . 1 . . . . 17 ALA CB . 20023 1 157 . 1 1 17 17 ALA N N 15 123.6 0.2 . 1 . . . . 17 ALA N . 20023 1 158 . 1 1 18 18 ARG H H 1 9.17 0.02 . 1 . . . . 18 ARG H . 20023 1 159 . 1 1 18 18 ARG HA H 1 4.03 0.02 . 1 . . . . 18 ARG HA . 20023 1 160 . 1 1 18 18 ARG HB2 H 1 1.90 0.02 . 2 . . . . 18 ARG HB2 . 20023 1 161 . 1 1 18 18 ARG HB3 H 1 1.90 0.02 . 2 . . . . 18 ARG HB3 . 20023 1 162 . 1 1 18 18 ARG HD2 H 1 3.22 0.02 . 2 . . . . 18 ARG HD2 . 20023 1 163 . 1 1 18 18 ARG HD3 H 1 3.22 0.02 . 2 . . . . 18 ARG HD3 . 20023 1 164 . 1 1 18 18 ARG HE H 1 7.21 0.02 . 1 . . . . 18 ARG HE . 20023 1 165 . 1 1 18 18 ARG HG2 H 1 1.72 0.02 . 2 . . . . 18 ARG HG2 . 20023 1 166 . 1 1 18 18 ARG HG3 H 1 1.72 0.02 . 2 . . . . 18 ARG HG3 . 20023 1 167 . 1 1 18 18 ARG CA C 13 59.2 0.2 . 1 . . . . 18 ARG CA . 20023 1 168 . 1 1 18 18 ARG CB C 13 29.6 0.2 . 1 . . . . 18 ARG CB . 20023 1 169 . 1 1 18 18 ARG CD C 13 43.2 0.2 . 1 . . . . 18 ARG CD . 20023 1 170 . 1 1 18 18 ARG CG C 13 27.3 0.2 . 1 . . . . 18 ARG CG . 20023 1 171 . 1 1 18 18 ARG N N 15 129.8 0.2 . 1 . . . . 18 ARG N . 20023 1 172 . 1 1 18 18 ARG NE N 15 84.4 0.2 . 1 . . . . 18 ARG NE . 20023 1 173 . 1 1 19 19 CYS H H 1 8.55 0.02 . 1 . . . . 19 CYS H . 20023 1 174 . 1 1 19 19 CYS HA H 1 4.55 0.02 . 1 . . . . 19 CYS HA . 20023 1 175 . 1 1 19 19 CYS HB2 H 1 3.02 0.02 . 2 . . . . 19 CYS HB2 . 20023 1 176 . 1 1 19 19 CYS HB3 H 1 3.96 0.02 . 2 . . . . 19 CYS HB3 . 20023 1 177 . 1 1 19 19 CYS CA C 13 56.8 0.2 . 1 . . . . 19 CYS CA . 20023 1 178 . 1 1 19 19 CYS CB C 13 43.3 0.2 . 1 . . . . 19 CYS CB . 20023 1 179 . 1 1 19 19 CYS N N 15 114.2 0.2 . 1 . . . . 19 CYS N . 20023 1 180 . 1 1 20 20 CYS H H 1 7.68 0.02 . 1 . . . . 20 CYS-NH2 H . 20023 1 181 . 1 1 20 20 CYS HA H 1 4.96 0.02 . 1 . . . . 20 CYS-NH2 HA . 20023 1 182 . 1 1 20 20 CYS HB2 H 1 2.90 0.02 . 2 . . . . 20 CYS-NH2 HB2 . 20023 1 183 . 1 1 20 20 CYS HB3 H 1 3.24 0.02 . 2 . . . . 20 CYS-NH2 HB3 . 20023 1 184 . 1 1 20 20 CYS CA C 13 53.0 0.2 . 1 . . . . 20 CYS-NH2 CA . 20023 1 185 . 1 1 20 20 CYS CB C 13 37.3 0.2 . 1 . . . . 20 CYS-NH2 CB . 20023 1 186 . 1 1 20 20 CYS N N 15 119.2 0.2 . 1 . . . . 20 CYS-NH2 N . 20023 1 187 . 1 1 21 21 NH2 HN1 H 1 7.18 0.02 . 1 . . . . 20 CYS-NH2 HE1 . 20023 1 188 . 1 1 21 21 NH2 HN2 H 1 7.37 0.02 . 1 . . . . 20 CYS-NH2 HE2 . 20023 1 189 . 1 1 21 21 NH2 NE N 15 107.7 0.2 . 1 . . . . 20 CYS-NH2 NE . 20023 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20023 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 400 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20023 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID . _Conformer_family_coord_set.Sample_condition_list_label . _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20023 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20023 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method center _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num 164 _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num 22 _Constraint_stat_list.Protein_dihedral_angle_tot_num 22 _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num 53 _Constraint_stat_list.NOE_sequential_tot_num 68 _Constraint_stat_list.NOE_medium_range_tot_num 31 _Constraint_stat_list.NOE_long_range_tot_num 12 _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num . _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num 17 _Constraint_stat_list.Protein_psi_angle_tot_num 5 _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID . SIIIA_noe.tbl 4 $X-PLOR_NIH . . distance NOE . 164 20023 1 . SIIIA_dihedrals.tbl 4 $X-PLOR_NIH . . 'protein dihedral angle' 'Not applicable' . 22 20023 1 stop_ save_