data_20084 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20084 _Entry.Title ; DIRHODIUM PEPTIDE COMPLEX ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-07-14 _Entry.Accession_date 2009-07-14 _Entry.Last_release_date . _Entry.Original_release_date . _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 ; NMR SOLUTION STRUCTURE OF THE DIRHODIUM COMPLEX WITH A PEPTIDE DERIVED FROM ZINC FINGER PROTEIN The protein in the PDB file includes two chemical components, RH3 and ACT. In the NMR-STAR file, it includes one, DRA. The PDB file includes the source organism although the NMR-STAR file has no natural source. The best representative conformer 4 was moved to MODEL 1. ; _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 Alexander Zaykov . N. . 20084 2 Zach Ball . T. . 20084 3 Kevin MacKenzie . R. . 20084 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' . 20084 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rice University' . 20084 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Bridging . 20084 Dirhodium . 20084 Metal . 20084 Metallopeptide . 20084 'Zink Finger' . 20084 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20084 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 20084 '1H chemical shifts' 90 20084 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 2 . . 2011-02-10 2009-07-14 update BMRB 'PDBj annotated the coordinate file' 20084 1 . . 2010-03-01 2009-07-14 original author 'original release' 20084 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20084 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19637261 _Citation.Full_citation . _Citation.Title 'Controlling peptide structure with coordination chemistry: robust and reversible peptide-dirhodium ligation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem.--Eur. J.' _Citation.Journal_name_full 'Chemistry--A European Journal' _Citation.Journal_volume 15 _Citation.Journal_issue 36 _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 8961 _Citation.Page_last 8965 _Citation.Year 2009 _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 Alexander Zaykov . N. . 20084 1 2 Kevin MacKenzie . R. . 20084 1 3 Zachary Ball . T. . 20084 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20084 _Assembly.ID 1 _Assembly.Name 'Dirhodium complex' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 Peptide 1 $Zinc_Finger_Based_Peptide A . yes unfolded no no . ligand . 20084 1 2 'Rhodium, 1' 2 $RH3 B . no unfolded no no . . . 20084 1 3 'Rhodium, 2' 2 $RH3 C . no unfolded no no . . . 20084 1 4 'ACETATE ION, 1' 3 $ACT C . yes unfolded no no . . . 20084 1 5 'ACETATE ION, 2' 3 $ACT C . yes unfolded no no . . . 20084 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 ASP 4 4 HG . 4 ASP HG 20084 1 2 . 1 1 ASP 7 7 HG . 7 ASP HG 20084 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Zinc_Finger_Based_Peptide _Entity.Sf_category entity _Entity.Sf_framecode Zinc_Finger_Based_Peptide _Entity.Entry_ID 20084 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Zinc_Finger_Based_Peptide _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 PFADSIDGRKFAX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . 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 . PRO . 20084 1 2 . PHE . 20084 1 3 . ALA . 20084 1 4 . ASP . 20084 1 5 . SER . 20084 1 6 . ILE . 20084 1 7 . ASP . 20084 1 8 . GLY . 20084 1 9 . ARG . 20084 1 10 . LYS . 20084 1 11 . PHE . 20084 1 12 . ALA . 20084 1 13 . NH2 . 20084 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 . PRO 1 1 20084 1 . PHE 2 2 20084 1 . ALA 3 3 20084 1 . ASP 4 4 20084 1 . SER 5 5 20084 1 . ILE 6 6 20084 1 . ASP 7 7 20084 1 . GLY 8 8 20084 1 . ARG 9 9 20084 1 . LYS 10 10 20084 1 . PHE 11 11 20084 1 . ALA 12 12 20084 1 . NH2 13 13 20084 1 stop_ save_ save_RH3 _Entity.Sf_category entity _Entity.Sf_framecode RH3 _Entity.Entry_ID 20084 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RH3 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID RH3 _Entity.Nonpolymer_comp_label $chem_comp_RH3 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . 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 . RH3 . 20084 2 stop_ save_ save_ACT _Entity.Sf_category entity _Entity.Sf_framecode ACT _Entity.Entry_ID 20084 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ACT _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ACT _Entity.Nonpolymer_comp_label $chem_comp_ACT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . 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 . ACT . 20084 3 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 20084 _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 $Zinc_Finger_Based_Peptide . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20084 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 20084 _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 $Zinc_Finger_Based_Peptide . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20084 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RH3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RH3 _Chem_comp.Entry_ID 20084 _Chem_comp.ID RH3 _Chem_comp.Provenance . _Chem_comp.Name 'RHODIUM(III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code RH3 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2009-10-20 _Chem_comp.Modified_date 2010-03-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RH3 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Rh _Chem_comp.Formula_weight 102.906 _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 3A91 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Feb 10 16:29:34 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Rh/q+3 InChI InChI 1.02 20084 RH3 PZSJYEAHAINDJI-UHFFFAOYSA-N InChIKey InChI 1.02 20084 RH3 [Rh+3] SMILES ACDLabs 11.02 20084 RH3 [Rh+3] SMILES CACTVS 3.352 20084 RH3 [Rh+3] SMILES 'OpenEye OEToolkits' 1.7.0 20084 RH3 [Rh+3] SMILES_CANONICAL CACTVS 3.352 20084 RH3 [Rh+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 20084 RH3 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 rhodium(3+) 'SYSTEMATIC NAME' ACDLabs 11.02 20084 RH3 rhodium(3+) 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 20084 RH3 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 RH . RH . . RH . . N 3 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 20084 RH3 stop_ save_ save_chem_comp_ACT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACT _Chem_comp.Entry_ID 20084 _Chem_comp.ID ACT _Chem_comp.Provenance . _Chem_comp.Name 'ACETATE ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACT _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H3 O2' _Chem_comp.Formula_weight 59.044 _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 1DY5 _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 Thu Feb 10 16:33:54 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 CC(=O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 20084 ACT CC(=O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20084 ACT CC([O-])=O SMILES CACTVS 3.341 20084 ACT CC([O-])=O SMILES_CANONICAL CACTVS 3.341 20084 ACT InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1 InChI InChI 1.02b 20084 ACT [O-]C(=O)C SMILES ACDLabs 10.04 20084 ACT QTBSBXVTEAMEQO-KSORUIRRCC InChIKey InChI 1.02b 20084 ACT 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 acetate 'SYSTEMATIC NAME' ACDLabs 10.04 20084 ACT ethanoate 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20084 ACT 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 C . C . . C . . N 0 . . . . no no . . . . 50.597 . -7.080 . 41.583 . -0.072 0.000 0.000 1 . 20084 ACT O . O . . O . . N 0 . . . . no no . . . . 50.991 . -7.218 . 42.861 . -0.682 1.056 0.000 2 . 20084 ACT OXT . OXT . . O . . N -1 . . . . no no . . . . 51.393 . -7.334 . 40.483 . -0.682 -1.056 0.000 3 . 20084 ACT CH3 . CH3 . . C . . N 0 . . . . no no . . . . 49.215 . -6.884 . 41.136 . 1.435 0.000 0.000 4 . 20084 ACT H1 . H1 . . H . . N 0 . . . . no no . . . . 48.888 . -6.769 . 40.076 . 1.799 0.000 1.028 5 . 20084 ACT H2 . H2 . . H . . N 0 . . . . no no . . . . 48.620 . -7.724 . 41.563 . 1.799 -0.890 -0.514 6 . 20084 ACT H3 . H3 . . H . . N 0 . . . . no no . . . . 48.825 . -5.996 . 41.686 . 1.799 0.890 -0.514 7 . 20084 ACT 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 . DOUB C O no N 1 . 20084 ACT 2 . SING C OXT no N 2 . 20084 ACT 3 . SING C CH3 no N 3 . 20084 ACT 4 . SING CH3 H1 no N 4 . 20084 ACT 5 . SING CH3 H2 no N 5 . 20084 ACT 6 . SING CH3 H3 no N 6 . 20084 ACT stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 20084 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Feb 10 16:32:38 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 InChI=1/H3N/h1H3 InChI InChI 1.02b 20084 NH2 N SMILES ACDLabs 10.04 20084 NH2 [NH2] SMILES CACTVS 3.341 20084 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 20084 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 20084 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20084 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 20084 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 20084 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20084 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 20084 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 20084 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 20084 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 . 20084 NH2 2 . SING N HN2 no N 2 . 20084 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20084 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Zinc Finger Based Peptide' 'natural abundance' . . 1 $Zinc_Finger_Based_Peptide . . 6 . . mM . . . . 20084 1 2 'sodium acetate' 'natural abundance' . . . . . . 0.23 . . M . . . . 20084 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20084 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20084 1 5 Rhodium 'natural abundance' . . 2 $RH3 . . 12 . . mM . . . . 20084 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 20084 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 20084 1 temperature 293 . K 20084 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 20084 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20084 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20084 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20084 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20084 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20084 2 'peak picking' 20084 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 20084 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 20084 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20084 3 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 20084 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 20084 _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 Varian INOVA . 500 . . . 20084 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 20084 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20084 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20084 1 3 '2D 1H-1H WROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20084 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20084 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20084 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 20084 _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 C 13 water protons . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . 20084 1 H 1 water protons . . . . ppm 4.8 internal direct 1.000000000 . . . . . . . . . 20084 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 20084 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 20084 1 3 '2D 1H-1H WROESY' . . . 20084 1 5 '2D 1H-13C HSQC' . . . 20084 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 20084 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 PRO HA H 1 4.319 0.005 . 4 . . . . 1 PRO HA . 20084 1 2 . 1 1 1 1 PRO HB2 H 1 2.018 0.003 . 1 . . . . 1 PRO HB1 . 20084 1 3 . 1 1 1 1 PRO HB3 H 1 2.431 0.003 . 1 . . . . 1 PRO HB2 . 20084 1 4 . 1 1 1 1 PRO HD2 H 1 3.368 0.001 . 1 . . . . 1 PRO HD1 . 20084 1 5 . 1 1 1 1 PRO HD3 H 1 3.408 0.000 . 1 . . . . 1 PRO HD2 . 20084 1 6 . 1 1 1 1 PRO HG2 H 1 2.023 0.003 . 1 . . . . 1 PRO HG1 . 20084 1 7 . 1 1 1 1 PRO HG3 H 1 2.023 0.003 . 1 . . . . 1 PRO HG2 . 20084 1 8 . 1 1 1 1 PRO CA C 13 62.422 0.000 . 1 . . . . 1 PRO CA . 20084 1 9 . 1 1 1 1 PRO CB C 13 32.568 0.000 . 1 . . . . 1 PRO CB . 20084 1 10 . 1 1 1 1 PRO CD C 13 49.482 0.000 . 1 . . . . 1 PRO CD . 20084 1 11 . 1 1 1 1 PRO CG C 13 26.537 0.000 . 1 . . . . 1 PRO CG . 20084 1 12 . 1 1 2 2 PHE H H 1 8.725 0.002 . 1 . . . . 2 PHE H . 20084 1 13 . 1 1 2 2 PHE HA H 1 4.678 0.004 . 1 . . . . 2 PHE HA . 20084 1 14 . 1 1 2 2 PHE HB2 H 1 3.044 0.003 . 1 . . . . 2 PHE HB1 . 20084 1 15 . 1 1 2 2 PHE HB3 H 1 3.118 0.004 . 1 . . . . 2 PHE HB2 . 20084 1 16 . 1 1 2 2 PHE HD1 H 1 7.258 0.003 . 3 . . . . 2 PHE HD1 . 20084 1 17 . 1 1 2 2 PHE HD2 H 1 7.258 0.003 . 3 . . . . 2 PHE HD2 . 20084 1 18 . 1 1 2 2 PHE HZ H 1 7.303 0.000 . 5 . . . . 2 PHE HZ . 20084 1 19 . 1 1 2 2 PHE CA C 13 57.945 0.000 . 1 . . . . 2 PHE CA . 20084 1 20 . 1 1 2 2 PHE CB C 13 39.727 0.000 . 1 . . . . 2 PHE CB . 20084 1 21 . 1 1 2 2 PHE CD1 C 13 132.022 0.000 . 5 . . . . 2 PHE CD . 20084 1 22 . 1 1 2 2 PHE CD2 C 13 132.022 0.000 . 5 . . . . 2 PHE CD . 20084 1 23 . 1 1 2 2 PHE CE1 C 13 131.533 0.000 . 5 . . . . 2 PHE CE . 20084 1 24 . 1 1 2 2 PHE CE2 C 13 131.533 0.000 . 5 . . . . 2 PHE CE . 20084 1 25 . 1 1 2 2 PHE CZ C 13 130.002 0.000 . 5 . . . . 2 PHE CZ . 20084 1 26 . 1 1 3 3 ALA H H 1 8.489 0.001 . 1 . . . . 3 ALA H . 20084 1 27 . 1 1 3 3 ALA HA H 1 4.279 0.005 . 4 . . . . 3 ALA HA . 20084 1 28 . 1 1 3 3 ALA HB1 H 1 1.331 0.003 . 4 . . . . 3 ALA HB . 20084 1 29 . 1 1 3 3 ALA HB2 H 1 1.331 0.003 . 4 . . . . 3 ALA HB . 20084 1 30 . 1 1 3 3 ALA HB3 H 1 1.331 0.003 . 4 . . . . 3 ALA HB . 20084 1 31 . 1 1 3 3 ALA CA C 13 52.733 0.000 . 1 . . . . 3 ALA CA . 20084 1 32 . 1 1 3 3 ALA CB C 13 18.91 0.000 . 1 . . . . 3 ALA CB . 20084 1 33 . 1 1 4 4 ASP H H 1 8.275 0.002 . 1 . . . . 4 ASP H . 20084 1 34 . 1 1 4 4 ASP HA H 1 4.739 0.004 . 1 . . . . 4 ASP HA . 20084 1 35 . 1 1 4 4 ASP HB2 H 1 2.693 0.004 . 4 . . . . 4 ASP HB1 . 20084 1 36 . 1 1 4 4 ASP HB3 H 1 2.435 0.003 . 1 . . . . 4 ASP HB2 . 20084 1 37 . 1 1 4 4 ASP CA C 13 57.57 0.000 . 1 . . . . 4 ASP CA . 20084 1 38 . 1 1 4 4 ASP CB C 13 40.022 0.000 . 1 . . . . 4 ASP CB . 20084 1 39 . 1 1 5 5 SER H H 1 8.056 0.001 . 1 . . . . 5 SER H . 20084 1 40 . 1 1 5 5 SER HA H 1 4.1 0.003 . 4 . . . . 5 SER HA . 20084 1 41 . 1 1 5 5 SER HB2 H 1 3.843 0.004 . 1 . . . . 5 SER HB1 . 20084 1 42 . 1 1 5 5 SER HB3 H 1 3.913 0.005 . 1 . . . . 5 SER HB2 . 20084 1 43 . 1 1 5 5 SER CA C 13 62.148 0.000 . 1 . . . . 5 SER CA . 20084 1 44 . 1 1 5 5 SER CB C 13 63.031 0.000 . 1 . . . . 5 SER CB . 20084 1 45 . 1 1 6 6 ILE H H 1 7.869 0.004 . 4 . . . . 6 ILE H . 20084 1 46 . 1 1 6 6 ILE HA H 1 4.101 0.002 . 4 . . . . 6 ILE HA . 20084 1 47 . 1 1 6 6 ILE HB H 1 2.034 0.005 . 1 . . . . 6 ILE HB . 20084 1 48 . 1 1 6 6 ILE HD11 H 1 0.997 0.003 . 1 . . . . 6 ILE HD . 20084 1 49 . 1 1 6 6 ILE HD12 H 1 0.997 0.003 . 1 . . . . 6 ILE HD . 20084 1 50 . 1 1 6 6 ILE HD13 H 1 0.997 0.003 . 1 . . . . 6 ILE HD . 20084 1 51 . 1 1 6 6 ILE HG12 H 1 1.028 0.002 . 1 . . . . 6 ILE HG1 . 20084 1 52 . 1 1 6 6 ILE HG13 H 1 1.028 0.002 . 1 . . . . 6 ILE HG1 . 20084 1 53 . 1 1 6 6 ILE HG21 H 1 1.53 0.004 . 1 . . . . 6 ILE HG21 . 20084 1 54 . 1 1 6 6 ILE HG22 H 1 1.53 0.004 . 1 . . . . 6 ILE HG22 . 20084 1 55 . 1 1 6 6 ILE HG23 H 1 1.53 0.004 . 1 . . . . 6 ILE HG22 . 20084 1 56 . 1 1 6 6 ILE CA C 13 60.584 0.000 . 1 . . . . 6 ILE CA . 20084 1 57 . 1 1 6 6 ILE CB C 13 38.149 0.000 . 1 . . . . 6 ILE CB . 20084 1 58 . 1 1 6 6 ILE CD1 C 13 13.929 0.000 . 1 . . . . 6 ILE CD . 20084 1 59 . 1 1 6 6 ILE CG1 C 13 18.123 0.000 . 1 . . . . 6 ILE CG1 . 20084 1 60 . 1 1 6 6 ILE CG2 C 13 28.095 0.000 . 1 . . . . 6 ILE CG2 . 20084 1 61 . 1 1 7 7 ASP H H 1 7.351 0.001 . 1 . . . . 7 ASP H . 20084 1 62 . 1 1 7 7 ASP HA H 1 4.327 0.003 . 4 . . . . 7 ASP HA . 20084 1 63 . 1 1 7 7 ASP HB2 H 1 2.691 0.000 . 4 . . . . 7 ASP HB1 . 20084 1 64 . 1 1 7 7 ASP HB3 H 1 2.739 0.008 . 4 . . . . 7 ASP HB2 . 20084 1 65 . 1 1 7 7 ASP CA C 13 54.567 0.000 . 1 . . . . 7 ASP CA . 20084 1 66 . 1 1 7 7 ASP CB C 13 39.472 0.000 . 1 . . . . 7 ASP CB . 20084 1 67 . 1 1 8 8 GLY H H 1 7.973 0.002 . 1 . . . . 8 GLY H . 20084 1 68 . 1 1 8 8 GLY HA2 H 1 3.864 0.002 . 1 . . . . 8 GLY HA1 . 20084 1 69 . 1 1 8 8 GLY HA3 H 1 3.953 0.005 . 1 . . . . 8 GLY HA2 . 20084 1 70 . 1 1 8 8 GLY CA C 13 45.547 0.000 . 1 . . . . 8 GLY CA . 20084 1 71 . 1 1 9 9 ARG H H 1 7.883 0.002 . 4 . . . . 9 ARG H . 20084 1 72 . 1 1 9 9 ARG HA H 1 4.278 0.004 . 4 . . . . 9 ARG HA . 20084 1 73 . 1 1 9 9 ARG HB2 H 1 1.746 0.007 . 2 . . . . 9 ARG HB1 . 20084 1 74 . 1 1 9 9 ARG HB3 H 1 1.803 0.004 . 2 . . . . 9 ARG HB2 . 20084 1 75 . 1 1 9 9 ARG HD2 H 1 3.158 0.003 . 1 . . . . 9 ARG HD . 20084 1 76 . 1 1 9 9 ARG HD3 H 1 3.158 0.003 . 1 . . . . 9 ARG HD . 20084 1 77 . 1 1 9 9 ARG HG2 H 1 1.574 0.007 . 1 . . . . 9 ARG HG1 . 20084 1 78 . 1 1 9 9 ARG HG3 H 1 1.574 0.007 . 1 . . . . 9 ARG HG2 . 20084 1 79 . 1 1 9 9 ARG HH11 H 1 7.022 0.004 . 1 . . . . 9 ARG HH1 . 20084 1 80 . 1 1 9 9 ARG HH12 H 1 7.022 0.004 . 1 . . . . 9 ARG HH1 . 20084 1 81 . 1 1 9 9 ARG HH21 H 1 6.975 0.004 . 1 . . . . 9 ARG HH2 . 20084 1 82 . 1 1 9 9 ARG HH22 H 1 6.975 0.004 . 1 . . . . 9 ARG HH2 . 20084 1 83 . 1 1 9 9 ARG CA C 13 56.257 0.000 . 1 . . . . 9 ARG CA . 20084 1 84 . 1 1 9 9 ARG CB C 13 30.797 0.000 . 1 . . . . 9 ARG CB . 20084 1 85 . 1 1 9 9 ARG CD C 13 43.512 0.000 . 1 . . . . 9 ARG CD . 20084 1 86 . 1 1 9 9 ARG CG C 13 27.055 0.000 . 1 . . . . 9 ARG CG . 20084 1 87 . 1 1 10 10 LYS H H 1 8.213 0.002 . 4 . . . . 10 LYS H . 20084 1 88 . 1 1 10 10 LYS HA H 1 4.243 0.003 . 4 . . . . 10 LYS HA . 20084 1 89 . 1 1 10 10 LYS HB2 H 1 1.666 0.002 . 1 . . . . 10 LYS HB . 20084 1 90 . 1 1 10 10 LYS HB3 H 1 1.666 0.002 . 1 . . . . 10 LYS HB . 20084 1 91 . 1 1 10 10 LYS HD2 H 1 1.619 0.002 . 1 . . . . 10 LYS HD . 20084 1 92 . 1 1 10 10 LYS HD3 H 1 1.619 0.002 . 1 . . . . 10 LYS HD . 20084 1 93 . 1 1 10 10 LYS HE2 H 1 2.95 0.010 . 1 . . . . 10 LYS HE . 20084 1 94 . 1 1 10 10 LYS HE3 H 1 2.95 0.010 . 1 . . . . 10 LYS HE . 20084 1 95 . 1 1 10 10 LYS HG2 H 1 1.265 0.007 . 1 . . . . 10 LYS HG1 . 20084 1 96 . 1 1 10 10 LYS HG3 H 1 1.332 0.006 . 4 . . . . 10 LYS HG2 . 20084 1 97 . 1 1 10 10 LYS HZ1 H 1 7.507 0.004 . 1 . . . . 10 LYS HZ . 20084 1 98 . 1 1 10 10 LYS HZ2 H 1 7.507 0.004 . 1 . . . . 10 LYS HZ . 20084 1 99 . 1 1 10 10 LYS HZ3 H 1 7.507 0.004 . 1 . . . . 10 LYS HZ . 20084 1 100 . 1 1 10 10 LYS CA C 13 56.457 0.000 . 1 . . . . 10 LYS CA . 20084 1 101 . 1 1 10 10 LYS CB C 13 33.098 0.000 . 1 . . . . 10 LYS CB . 20084 1 102 . 1 1 10 10 LYS CD C 13 29.089 0.000 . 1 . . . . 10 LYS CD . 20084 1 103 . 1 1 10 10 LYS CE C 13 42.221 0.000 . 1 . . . . 10 LYS CE . 20084 1 104 . 1 1 10 10 LYS CG C 13 24.724 0.000 . 1 . . . . 10 LYS CG . 20084 1 105 . 1 1 11 11 PHE H H 1 8.239 0.004 . 1 . . . . 11 PHE H . 20084 1 106 . 1 1 11 11 PHE HA H 1 4.612 0.003 . 1 . . . . 11 PHE HA . 20084 1 107 . 1 1 11 11 PHE HB2 H 1 3.014 0.002 . 1 . . . . 11 PHE HB1 . 20084 1 108 . 1 1 11 11 PHE HB3 H 1 3.15 0.007 . 1 . . . . 11 PHE HB2 . 20084 1 109 . 1 1 11 11 PHE HD1 H 1 7.263 0.001 . 3 . . . . 11 PHE HD1 . 20084 1 110 . 1 1 11 11 PHE HD2 H 1 7.263 0.001 . 3 . . . . 11 PHE HD2 . 20084 1 111 . 1 1 11 11 PHE HE1 H 1 7.309 0.001 . 3 . . . . 11 PHE HE1 . 20084 1 112 . 1 1 11 11 PHE HE2 H 1 7.309 0.001 . 3 . . . . 11 PHE HE2 . 20084 1 113 . 1 1 11 11 PHE HZ H 1 7.303 0.000 . 5 . . . . 11 PHE HZ . 20084 1 114 . 1 1 11 11 PHE CA C 13 57.654 0.000 . 1 . . . . 11 PHE CA . 20084 1 115 . 1 1 11 11 PHE CD1 C 13 132.022 0.000 . 5 . . . . 11 PHE CD . 20084 1 116 . 1 1 11 11 PHE CD2 C 13 132.022 0.000 . 5 . . . . 11 PHE CD . 20084 1 117 . 1 1 11 11 PHE CE1 C 13 131.533 0.000 . 5 . . . . 11 PHE CE . 20084 1 118 . 1 1 11 11 PHE CE2 C 13 131.533 0.000 . 5 . . . . 11 PHE CE . 20084 1 119 . 1 1 11 11 PHE CZ C 13 130.002 0.000 . 5 . . . . 11 PHE CZ . 20084 1 120 . 1 1 12 12 ALA H H 1 8.209 0.004 . 4 . . . . 12 ALA H . 20084 1 121 . 1 1 12 12 ALA HA H 1 4.253 0.000 . 4 . . . . 12 ALA HA . 20084 1 122 . 1 1 12 12 ALA HB1 H 1 1.34 0.002 . 4 . . . . 12 ALA HB . 20084 1 123 . 1 1 12 12 ALA HB2 H 1 1.34 0.002 . 4 . . . . 12 ALA HB . 20084 1 124 . 1 1 12 12 ALA HB3 H 1 1.34 0.002 . 4 . . . . 12 ALA HB . 20084 1 125 . 1 1 12 12 ALA CA C 13 52.338 0.000 . 1 . . . . 12 ALA CA . 20084 1 126 . 1 1 12 12 ALA CB C 13 19.568 0.000 . 1 . . . . 12 ALA CB . 20084 1 127 . 4 3 1 1 ACT CH3 C 13 25.566 0.000 . 1 . . . . . DRA C1 . 20084 1 128 . 5 3 1 1 ACT CH3 C 13 25.566 0.000 . 1 . . . . . DRA C2 . 20084 1 129 . 4 3 1 1 ACT H1 H 1 1.881 0.000 . 1 . . . . . DRA H1 . 20084 1 130 . 4 3 1 1 ACT H2 H 1 1.881 0.000 . 1 . . . . . DRA H1 . 20084 1 131 . 4 3 1 1 ACT H3 H 1 1.881 0.000 . 1 . . . . . DRA H1 . 20084 1 132 . 5 3 1 1 ACT H1 H 1 1.888 0.000 . 1 . . . . . DRA H2 . 20084 1 133 . 5 3 1 1 ACT H2 H 1 1.888 0.000 . 1 . . . . . DRA H2 . 20084 1 134 . 5 3 1 1 ACT H3 H 1 1.888 0.000 . 1 . . . . . DRA H2 . 20084 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 20084 1 2 21 20084 1 2 22 20084 1 2 115 20084 1 2 116 20084 1 3 23 20084 1 3 24 20084 1 3 117 20084 1 3 118 20084 1 4 27 20084 1 4 121 20084 1 5 28 20084 1 5 29 20084 1 5 30 20084 1 5 122 20084 1 5 123 20084 1 5 124 20084 1 6 35 20084 1 6 63 20084 1 6 64 20084 1 7 40 20084 1 8 45 20084 1 9 46 20084 1 10 53 20084 1 11 62 20084 1 12 71 20084 1 13 72 20084 1 14 87 20084 1 15 88 20084 1 16 96 20084 1 17 120 20084 1 18 18 20084 1 18 113 20084 1 19 25 20084 1 19 119 20084 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 20084 _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 100 _Conformer_stat_list.Conformer_submitted_total_num 10 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 5 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20084 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' 'NOE intensities obtained at 200 ms mixing time were converted into semi-quantitative distance restrains. The upper limits of the distances restrains thus obtained were 2.8, 3.4 and 5.0 Ǻ (strong, medium, and weak NOE, respectively). Structure calculations were performed using the Xplor-NIH software, version 2.14.0 . Starting with an extended conformation, 100 structures were generated using a simulated annealing protocol. This was followed by 15000 steps of simulated annealing at 1000 K and a subsequent decrease in temperature in 14000 steps in the first slow-cool annealing stage.' . . 20084 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20084 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 20084 _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 r-6 _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 177 _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num 114 _Constraint_stat_list.NOE_sequential_tot_num 56 _Constraint_stat_list.NOE_medium_range_tot_num 7 _Constraint_stat_list.NOE_long_range_tot_num . _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 . _Constraint_stat_list.Protein_psi_angle_tot_num . _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 . G346S.tbl 4 . X-PLOR_NIH . distance NOE . . 20084 1 stop_ save_