data_20033 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20033 _Entry.Title ; Solution structure of dicarba-ImI: an alpha-conotoxin with a non-reducible cystine analogue ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-08-13 _Entry.Accession_date 2008-08-13 _Entry.Last_release_date 2009-03-18 _Entry.Original_release_date 2009-03-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Christopher MacRaild . A. . 20033 2 Jayamini Illesinghe . . . 20033 3 Bianca 'van Lierop' . . . 20033 4 Andrea Robinson . J. . 20033 5 Raymond Norton . S. . 20033 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' . 20033 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Conotoxin . 20033 'Dicarba bridge' . 20033 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20033 conformer_family_coord_set 1 20033 coupling_constants 1 20033 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 20033 '15N chemical shifts' 10 20033 '1H chemical shifts' 67 20033 'coupling constants' 13 20033 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 . . 2009-03-18 2008-08-13 original author . 20033 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20033 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19125616 _Citation.Full_citation . _Citation.Title 'Structure and activity of (2,8)-dicarba-(3,12)-cystino alpha-ImI, an alpha-conotoxin containing a nonreducible cystine analogue' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 3 _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 755 _Citation.Page_last 762 _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 Christopher MacRaild . A. . 20033 1 2 Jayamini Illesinghe . . . 20033 1 3 Bianca 'van Lierop' . . . 20033 1 4 Amanda Townsend . L. . 20033 1 5 Mary Chebib . . . 20033 1 6 Bruce Livett . G. . 20033 1 7 Andrea Robinson . J. . 20033 1 8 Raymond Norton . S. . 20033 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20033 _Assembly.ID 1 _Assembly.Name dicarba-ImI _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 dicarba-ImI 1 $dicarba-ImI A . yes native no no . . . 20033 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . 20033 1 2 covalent double . 1 . 1 ABA 2 2 CG . 1 . 1 ABA 8 8 CG . . . . . . . . . . 20033 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 ABA 2 2 HG2 . . . . 20033 1 2 . 1 1 ABA 2 2 HG3 . . . . 20033 1 3 . 1 1 ABA 8 8 HG2 . . . . 20033 1 4 . 1 1 ABA 8 8 HG2 . . . . 20033 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'nAChR antagonist' 20033 1 Toxin 20033 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dicarba-ImI _Entity.Sf_category entity _Entity.Sf_framecode dicarba-ImI _Entity.Entry_ID 20033 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dicarba-ImI _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 GXCSDPRXAWRCX _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 20033 1 2 . ABA . 20033 1 3 . CYS . 20033 1 4 . SER . 20033 1 5 . ASP . 20033 1 6 . PRO . 20033 1 7 . ARG . 20033 1 8 . ABA . 20033 1 9 . ALA . 20033 1 10 . TRP . 20033 1 11 . ARG . 20033 1 12 . CYS . 20033 1 13 . NH2 . 20033 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 20033 1 . ABA 2 2 20033 1 . CYS 3 3 20033 1 . SER 4 4 20033 1 . ASP 5 5 20033 1 . PRO 6 6 20033 1 . ARG 7 7 20033 1 . ABA 8 8 20033 1 . ALA 9 9 20033 1 . TRP 10 10 20033 1 . ARG 11 11 20033 1 . CYS 12 12 20033 1 . NH2 13 13 20033 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 20033 _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 $dicarba-ImI . 35631 organism . 'Conus imperialis' 'Conus imperialis' . . Eukaryota Metazoa Conus imperialis . . . . . . . . . . . . . . . . . . . . . 20033 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 20033 _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 $dicarba-ImI . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20033 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 20033 _Chem_comp.ID ABA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ABA _Chem_comp.PDB_code ABA _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 AA3 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/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 ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CWC _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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 20033 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20033 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 20033 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 20033 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 20033 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 20033 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 20033 ABA 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)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 20033 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20033 ABA 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 . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 20033 ABA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 20033 ABA C C C C . C . . N 0 . . . 1 no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 20033 ABA O O O O . O . . N 0 . . . 1 no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 20033 ABA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 20033 ABA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 20033 ABA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 20033 ABA H H H H . H . . N 0 . . . 1 no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 20033 ABA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 20033 ABA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 20033 ABA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 20033 ABA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 20033 ABA HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 20033 ABA HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 20033 ABA HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 20033 ABA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 20033 ABA 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 . 20033 ABA 2 . SING N H no N 2 . 20033 ABA 3 . SING N HN2 no N 3 . 20033 ABA 4 . SING CA C no N 4 . 20033 ABA 5 . SING CA CB no N 5 . 20033 ABA 6 . SING CA HA no N 6 . 20033 ABA 7 . DOUB C O no N 7 . 20033 ABA 8 . SING C OXT no N 8 . 20033 ABA 9 . SING CB CG no N 9 . 20033 ABA 10 . SING CB HB3 no N 10 . 20033 ABA 11 . SING CB HB2 no N 11 . 20033 ABA 12 . SING CG HG1 no N 12 . 20033 ABA 13 . SING CG HG3 no N 13 . 20033 ABA 14 . SING CG HG2 no N 14 . 20033 ABA 15 . SING OXT HXT no N 15 . 20033 ABA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 20033 _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 20033 NH2 N SMILES ACDLabs 10.04 20033 NH2 [NH2] SMILES CACTVS 3.341 20033 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 20033 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 20033 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20033 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 20033 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 20033 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20033 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 . 20033 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 20033 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 20033 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 . 20033 NH2 2 . SING N HN2 no N 2 . 20033 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20033 _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 dicarba-ImI 'natural abundance' . . 1 $dicarba-ImI . . 10 . . mM . . . . 20033 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 20033 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 20033 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 20033 _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 dicarba-ImI 'natural abundance' . . 1 $dicarba-ImI . . 10 . . mM . . . . 20033 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 20033 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 20033 _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 5.9 . pH 20033 1 temperature 288 . K 20033 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20033 _Software.ID 1 _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' . . 20033 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20033 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20033 _Software.ID 2 _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' . . 20033 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20033 2 'structure solution' 20033 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 20033 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 20033 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20033 3 'chemical shift calculation' 20033 3 'peak picking' 20033 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20033 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20033 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20033 4 processing 20033 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 20033 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 20033 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 20033 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 20033 _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 DRX . 600 . . . 20033 1 2 spectrometer_2 Bruker Avance . 800 . . . 20033 1 3 spectrometer_3 Bruker Avance . 500 . . . 20033 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 20033 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20033 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20033 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20033 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20033 1 5 '2D 1H-1H eCOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20033 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 20033 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 20033 1 8 '2D 1H-13C HMQC-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 20033 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 20033 _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 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . . . . . 20033 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 20033 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 20033 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 20033 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 20033 1 2 '2D 1H-1H NOESY' . . . 20033 1 6 '2D 1H-15N HSQC' . . . 20033 1 7 '2D 1H-13C HSQC' . . . 20033 1 8 '2D 1H-13C HMQC-TOCSY' . . . 20033 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 3 $XEASY . . 20033 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 2 2 ABA HA H 1 4.693 0.002 . 1 . . . . 2 X HA . 20033 1 2 . 1 1 2 2 ABA HB2 H 1 2.393 0.002 . 2 . . . . 2 X HB2 . 20033 1 3 . 1 1 2 2 ABA HB3 H 1 2.718 0.002 . 2 . . . . 2 X HB3 . 20033 1 4 . 1 1 2 2 ABA HG H 1 5.544 0.001 . 1 . . . . 2 X HG . 20033 1 5 . 1 1 2 2 ABA CA C 13 56.158 0.020 . 1 . . . . 2 X CA . 20033 1 6 . 1 1 2 2 ABA CB C 13 31.877 0.020 . 1 . . . . 2 X CB . 20033 1 7 . 1 1 2 2 ABA CG C 13 75.928 0.020 . 1 . . . . 2 X CG . 20033 1 8 . 1 1 3 3 CYS H H 1 8.077 0.002 . 1 . . . . 3 C HN . 20033 1 9 . 1 1 3 3 CYS HA H 1 4.259 0.002 . 1 . . . . 3 C HA . 20033 1 10 . 1 1 3 3 CYS HB2 H 1 2.904 0.002 . 2 . . . . 3 C HB2 . 20033 1 11 . 1 1 3 3 CYS HB3 H 1 3.355 0.002 . 2 . . . . 3 C HB3 . 20033 1 12 . 1 1 3 3 CYS CA C 13 56.772 0.020 . 1 . . . . 3 C CA . 20033 1 13 . 1 1 3 3 CYS CB C 13 40.382 0.020 . 1 . . . . 3 C CB . 20033 1 14 . 1 1 3 3 CYS N N 15 114.041 0.010 . 1 . . . . 3 C N . 20033 1 15 . 1 1 4 4 SER H H 1 8.502 0.001 . 1 . . . . 4 S HN . 20033 1 16 . 1 1 4 4 SER HA H 1 4.352 0.002 . 1 . . . . 4 S HA . 20033 1 17 . 1 1 4 4 SER HB2 H 1 3.946 0.003 . 2 . . . . 4 S QB . 20033 1 18 . 1 1 4 4 SER HB3 H 1 3.946 0.003 . 2 . . . . 4 S QB . 20033 1 19 . 1 1 4 4 SER CA C 13 58.846 0.020 . 1 . . . . 4 S CA . 20033 1 20 . 1 1 4 4 SER CB C 13 63.020 0.020 . 1 . . . . 4 S CB . 20033 1 21 . 1 1 4 4 SER N N 15 114.237 0.010 . 1 . . . . 4 S N . 20033 1 22 . 1 1 5 5 ASP H H 1 8.050 0.002 . 1 . . . . 5 D HN . 20033 1 23 . 1 1 5 5 ASP HA H 1 5.074 0.002 . 1 . . . . 5 D HA . 20033 1 24 . 1 1 5 5 ASP HB2 H 1 2.645 0.002 . 2 . . . . 5 D HB2 . 20033 1 25 . 1 1 5 5 ASP HB3 H 1 3.094 0.002 . 2 . . . . 5 D HB3 . 20033 1 26 . 1 1 5 5 ASP CA C 13 50.883 0.020 . 1 . . . . 5 D CA . 20033 1 27 . 1 1 5 5 ASP CB C 13 43.122 0.020 . 1 . . . . 5 D CB . 20033 1 28 . 1 1 6 6 PRO HA H 1 4.353 0.001 . 1 . . . . 6 P HA . 20033 1 29 . 1 1 6 6 PRO HB2 H 1 1.966 0.002 . 2 . . . . 6 P HB2 . 20033 1 30 . 1 1 6 6 PRO HB3 H 1 2.413 0.003 . 2 . . . . 6 P HB3 . 20033 1 31 . 1 1 6 6 PRO HD2 H 1 3.938 0.002 . 2 . . . . 6 P QD . 20033 1 32 . 1 1 6 6 PRO HD3 H 1 3.938 0.002 . 2 . . . . 6 P QD . 20033 1 33 . 1 1 6 6 PRO HG2 H 1 2.055 0.005 . 2 . . . . 6 P QG . 20033 1 34 . 1 1 6 6 PRO HG3 H 1 2.055 0.005 . 2 . . . . 6 P QG . 20033 1 35 . 1 1 6 6 PRO CA C 13 64.929 0.020 . 1 . . . . 6 P CA . 20033 1 36 . 1 1 6 6 PRO CB C 13 32.517 0.020 . 1 . . . . 6 P CB . 20033 1 37 . 1 1 6 6 PRO CD C 13 51.420 0.020 . 1 . . . . 6 P CD . 20033 1 38 . 1 1 6 6 PRO CG C 13 27.415 0.020 . 1 . . . . 6 P CG . 20033 1 39 . 1 1 7 7 ARG H H 1 8.511 0.001 . 1 . . . . 7 R HN . 20033 1 40 . 1 1 7 7 ARG HA H 1 4.241 0.002 . 1 . . . . 7 R HA . 20033 1 41 . 1 1 7 7 ARG HB2 H 1 1.806 0.002 . 2 . . . . 7 R HB2 . 20033 1 42 . 1 1 7 7 ARG HB3 H 1 1.899 0.033 . 2 . . . . 7 R HB3 . 20033 1 43 . 1 1 7 7 ARG HD2 H 1 3.179 0.001 . 2 . . . . 7 R HD2 . 20033 1 44 . 1 1 7 7 ARG HD3 H 1 3.251 0.002 . 2 . . . . 7 R HD3 . 20033 1 45 . 1 1 7 7 ARG HE H 1 7.570 0.002 . 1 . . . . 7 R HE . 20033 1 46 . 1 1 7 7 ARG HG2 H 1 1.799 0.002 . 2 . . . . 7 R HG2 . 20033 1 47 . 1 1 7 7 ARG HG3 H 1 1.911 0.002 . 2 . . . . 7 R HG3 . 20033 1 48 . 1 1 7 7 ARG CB C 13 27.304 0.020 . 1 . . . . 7 R CB . 20033 1 49 . 1 1 7 7 ARG CD C 13 43.263 0.020 . 1 . . . . 7 R CD . 20033 1 50 . 1 1 7 7 ARG CG C 13 30.316 0.020 . 1 . . . . 7 R CG . 20033 1 51 . 1 1 7 7 ARG N N 15 116.111 0.010 . 1 . . . . 7 R N . 20033 1 52 . 1 1 7 7 ARG NE N 15 84.390 0.010 . 1 . . . . 7 R NE . 20033 1 53 . 1 1 8 8 ABA H H 1 7.891 0.001 . 1 . . . . 8 X HN . 20033 1 54 . 1 1 8 8 ABA HA H 1 4.188 0.002 . 1 . . . . 8 X HA . 20033 1 55 . 1 1 8 8 ABA HB2 H 1 2.485 0.007 . 1 . . . . 8 X HB2 . 20033 1 56 . 1 1 8 8 ABA HB3 H 1 2.539 0.002 . 2 . . . . 8 X HB3 . 20033 1 57 . 1 1 8 8 ABA HG H 1 5.496 0.001 . 2 . . . . 8 X HG . 20033 1 58 . 1 1 8 8 ABA CA C 13 55.339 0.020 . 1 . . . . 8 X CA . 20033 1 59 . 1 1 8 8 ABA CB C 13 32.687 0.020 . 1 . . . . 8 X CB . 20033 1 60 . 1 1 8 8 ABA CG C 13 73.710 0.020 . 1 . . . . 8 X CG . 20033 1 61 . 1 1 8 8 ABA N N 15 119.720 0.010 . 1 . . . . 8 X N . 20033 1 62 . 1 1 9 9 ALA H H 1 8.050 0.001 . 1 . . . . 9 A HN . 20033 1 63 . 1 1 9 9 ALA HA H 1 4.083 0.002 . 1 . . . . 9 A HA . 20033 1 64 . 1 1 9 9 ALA HB1 H 1 1.324 0.002 . 1 . . . . 9 A QB . 20033 1 65 . 1 1 9 9 ALA HB2 H 1 1.324 0.002 . 1 . . . . 9 A QB . 20033 1 66 . 1 1 9 9 ALA HB3 H 1 1.324 0.002 . 1 . . . . 9 A QB . 20033 1 67 . 1 1 9 9 ALA CA C 13 54.519 0.020 . 1 . . . . 9 A CA . 20033 1 68 . 1 1 9 9 ALA CB C 13 18.622 0.020 . 1 . . . . 9 A CB . 20033 1 69 . 1 1 10 10 TRP H H 1 7.715 0.001 . 1 . . . . 10 W HN . 20033 1 70 . 1 1 10 10 TRP HA H 1 4.579 0.002 . 1 . . . . 10 W HA . 20033 1 71 . 1 1 10 10 TRP HB2 H 1 3.283 0.002 . 2 . . . . 10 W HB2 . 20033 1 72 . 1 1 10 10 TRP HB3 H 1 3.331 0.002 . 2 . . . . 10 W HB3 . 20033 1 73 . 1 1 10 10 TRP HD1 H 1 7.317 0.002 . 1 . . . . 10 W HD1 . 20033 1 74 . 1 1 10 10 TRP HE1 H 1 10.121 0.002 . 1 . . . . 10 W HE1 . 20033 1 75 . 1 1 10 10 TRP HE3 H 1 7.561 0.001 . 1 . . . . 10 W HE3 . 20033 1 76 . 1 1 10 10 TRP HH2 H 1 7.240 0.002 . 1 . . . . 10 W HH2 . 20033 1 77 . 1 1 10 10 TRP HZ2 H 1 7.493 0.002 . 1 . . . . 10 W HZ2 . 20033 1 78 . 1 1 10 10 TRP HZ3 H 1 7.168 0.002 . 1 . . . . 10 W HZ3 . 20033 1 79 . 1 1 10 10 TRP CA C 13 56.465 0.020 . 1 . . . . 10 W CA . 20033 1 80 . 1 1 10 10 TRP CB C 13 28.690 0.020 . 1 . . . . 10 W CB . 20033 1 81 . 1 1 10 10 TRP CD1 C 13 127.309 0.020 . 1 . . . . 10 W CD1 . 20033 1 82 . 1 1 10 10 TRP CE3 C 13 120.978 0.020 . 1 . . . . 10 W CE3 . 20033 1 83 . 1 1 10 10 TRP CH2 C 13 124.847 0.020 . 1 . . . . 10 W CH2 . 20033 1 84 . 1 1 10 10 TRP CZ2 C 13 114.715 0.020 . 1 . . . . 10 W CZ2 . 20033 1 85 . 1 1 10 10 TRP CZ3 C 13 122.333 0.020 . 1 . . . . 10 W CZ3 . 20033 1 86 . 1 1 10 10 TRP N N 15 118.181 0.010 . 1 . . . . 10 W N . 20033 1 87 . 1 1 10 10 TRP NE1 N 15 129.568 0.010 . 1 . . . . 10 W NE1 . 20033 1 88 . 1 1 11 11 ARG H H 1 7.985 0.002 . 1 . . . . 11 R HN . 20033 1 89 . 1 1 11 11 ARG HA H 1 4.030 0.002 . 1 . . . . 11 R HA . 20033 1 90 . 1 1 11 11 ARG HB2 H 1 1.512 0.003 . 2 . . . . 11 R QB . 20033 1 91 . 1 1 11 11 ARG HB3 H 1 1.512 0.003 . 2 . . . . 11 R QB . 20033 1 92 . 1 1 11 11 ARG HD2 H 1 2.924 0.002 . 2 . . . . 11 R QD . 20033 1 93 . 1 1 11 11 ARG HD3 H 1 2.924 0.002 . 2 . . . . 11 R QD . 20033 1 94 . 1 1 11 11 ARG HE H 1 7.084 0.002 . 1 . . . . 11 R HE . 20033 1 95 . 1 1 11 11 ARG HG2 H 1 0.965 0.002 . 2 . . . . 11 R QG . 20033 1 96 . 1 1 11 11 ARG HG3 H 1 0.965 0.002 . 2 . . . . 11 R QG . 20033 1 97 . 1 1 11 11 ARG CA C 13 56.414 0.020 . 1 . . . . 11 R CA . 20033 1 98 . 1 1 11 11 ARG CB C 13 29.793 0.020 . 1 . . . . 11 R CB . 20033 1 99 . 1 1 11 11 ARG CD C 13 43.291 0.020 . 1 . . . . 11 R CD . 20033 1 100 . 1 1 11 11 ARG CG C 13 26.743 0.020 . 1 . . . . 11 R CG . 20033 1 101 . 1 1 11 11 ARG N N 15 120.028 0.010 . 1 . . . . 11 R N . 20033 1 102 . 1 1 11 11 ARG NE N 15 84.710 0.010 . 1 . . . . 11 R NE . 20033 1 103 . 1 1 12 12 CYS H H 1 8.193 0.002 . 1 . . . . 12 C HN . 20033 1 104 . 1 1 12 12 CYS HA H 1 4.576 0.002 . 1 . . . . 12 C HA . 20033 1 105 . 1 1 12 12 CYS HB2 H 1 3.180 0.002 . 2 . . . . 12 C HB2 . 20033 1 106 . 1 1 12 12 CYS HB3 H 1 3.210 0.002 . 2 . . . . 12 C HB3 . 20033 1 107 . 1 1 12 12 CYS CA C 13 57.182 0.020 . 1 . . . . 12 C CA . 20033 1 108 . 1 1 12 12 CYS CB C 13 43.600 0.020 . 1 . . . . 12 C CB . 20033 1 109 . 1 1 12 12 CYS N N 15 119.739 0.010 . 1 . . . . 12 C N . 20033 1 110 . 1 1 13 13 NH2 HN1 H 1 6.610 0.020 . 2 . . . . 12 C 1H . 20033 1 111 . 1 1 13 13 NH2 HN2 H 1 6.870 0.020 . 2 . . . . 12 C 2H . 20033 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 20033 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 3 '2D DQF-COSY' . . . 20033 1 5 '2D 1H-1H eCOSY' . . . 20033 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 3 $XEASY . . 20033 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 CYS HN H 1 . . 1 1 3 3 CYS HA H 1 . 3.5 . . 1.0 . . . . . . . . . . . 20033 1 2 3JHNHA . 1 1 4 4 SER HN H 1 . . 1 1 4 4 SER HA H 1 . 10.9 . . 1.0 . . . . . . . . . . . 20033 1 3 3JHNHA . 1 1 7 7 ARG HN H 1 . . 1 1 7 7 ARG HA H 1 . 7.7 . . 1.0 . . . . . . . . . . . 20033 1 4 3JHNHA . 1 1 8 8 ABA HN H 1 . . 1 1 8 8 ABA HA H 1 . 8.2 . . 1.0 . . . . . . . . . . . 20033 1 5 3JHNHA . 1 1 10 10 TRP HN H 1 . . 1 1 10 10 TRP HA H 1 . 4.2 . . 1.0 . . . . . . . . . . . 20033 1 6 3JHNHA . 1 1 11 11 ARG HN H 1 . . 1 1 11 11 ARG HA H 1 . 4.6 . . 1.0 . . . . . . . . . . . 20033 1 7 3JHNHA . 1 1 12 12 CYS HN H 1 . . 1 1 12 12 CYS HA H 1 . 6.9 . . 1.0 . . . . . . . . . . . 20033 1 8 3JHAHB . 1 1 3 3 CYS HA H 1 . . 1 1 3 3 CYS HB2 H 1 . 10.5 . . 2.0 . . . . . . . . . . . 20033 1 9 3JHAHB . 1 1 3 3 CYS HA H 1 . . 1 1 3 3 CYS HB3 H 1 . 4.1 . . 2.0 . . . . . . . . . . . 20033 1 10 3JHAHB . 1 1 5 5 ASP HA H 1 . . 1 1 5 5 ASP HB2 H 1 . 4.5 . . 2.0 . . . . . . . . . . . 20033 1 11 3JHAHB . 1 1 5 5 ASP HA H 1 . . 1 1 5 5 ASP HB3 H 1 . 10.4 . . 2.0 . . . . . . . . . . . 20033 1 12 3JHAHB . 1 1 10 10 TRP HA H 1 . . 1 1 10 10 TRP HB2 H 1 . 6.2 . . 2.0 . . . . . . . . . . . 20033 1 13 3JHAHB . 1 1 10 10 TRP HA H 1 . . 1 1 10 10 TRP HB3 H 1 . 5.5 . . 2.0 . . . . . . . . . . . 20033 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 20033 _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 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 20033 _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' . . . 20033 1 'torsion angle dynamics' . . . 20033 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 20033 _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 103 _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num 9 _Constraint_stat_list.Protein_dihedral_angle_tot_num 9 _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num 39 _Constraint_stat_list.NOE_sequential_tot_num 33 _Constraint_stat_list.NOE_medium_range_tot_num 18 _Constraint_stat_list.NOE_long_range_tot_num 13 _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_stat_list_ens.Constraint_stats_not_available _Constraint_stat_list_ens.Dist_constraint_violation_max _Constraint_stat_list_ens.Upper_dist_constr_violat_max _Constraint_stat_list_ens.Lower_dist_constr_violat_max _Constraint_stat_list_ens.Dist_constraint_violation_avg _Constraint_stat_list_ens.All_dist_rmsd _Constraint_stat_list_ens.All_dist_rmsd_err _Constraint_stat_list_ens.Intraresidue_dist_rmsd _Constraint_stat_list_ens.Intraresidue_dist_rmsd_err _Constraint_stat_list_ens.Sequential_dist_rmsd _Constraint_stat_list_ens.Sequential_dist_rmsd_err _Constraint_stat_list_ens.Short_range_dist_rmsd _Constraint_stat_list_ens.Short_range_dist_rmsd_err _Constraint_stat_list_ens.Long_range_dist_rmsd _Constraint_stat_list_ens.Long_range_dist_rmsd_err _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intermol_dist_rmsd _Constraint_stat_list_ens.Amb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intramol_dist_rmsd _Constraint_stat_list_ens.Amb_intramol_dist_rmsd_err _Constraint_stat_list_ens.Hydrogen_bond_rmsd _Constraint_stat_list_ens.Hydrogen_bond_rmsd_err _Constraint_stat_list_ens.Dihedral_const_stat_calc_meth _Constraint_stat_list_ens.Dihedral_const_violat_max _Constraint_stat_list_ens.Dihedral_const_violat_avg _Constraint_stat_list_ens.Dihedral_angle_rmsd _Constraint_stat_list_ens.Dihedral_angle_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd_err _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd_err _Constraint_stat_list_ens.Entry_ID _Constraint_stat_list_ens.Constraint_stat_list_ID no . . . . 0.04 0.002 . . . . . . . . . . . . . . . . . . . 0.03 0.01 . . . . . . . . 20033 1 stop_ 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 . ImIdiC_noe_ambig.tbl 2 $X-PLOR_NIH . . distance NOE ambi 103 20033 1 . ImIdiC_dih.tbl 2 $X-PLOR_NIH . . 'protein dihedral angle' 'Not applicable' simple 9 20033 1 stop_ save_