data_20092 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20092 _Entry.Title ; To be advised ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-08-13 _Entry.Accession_date 2009-08-13 _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 . _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 David Fairlie . P. . 20092 2 Rosemary Harrison . . . 20092 3 Huy Hoang . N. . 20092 4 Gloria Ruiz-Gomez . . . 20092 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 . 'not applicable' 'not applicable' . 20092 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha helix' . 20092 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20092 coupling_constants 1 20092 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 89 20092 'coupling constants' 14 20092 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 . . 2011-03-17 2009-08-13 update BMRB 'PDBj annotated the coordinate file, BMRB add residue NH2' 20092 1 . . 2010-10-13 2009-08-13 original author 'original release' 20092 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20092 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20543141 _Citation.Full_citation . _Citation.Title 'Downsizing human, bacterial, and viral proteins to short water-stable alpha helices that maintain biological potency' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 107 _Citation.Journal_issue 26 _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 11686 _Citation.Page_last 11691 _Citation.Year 2010 _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 Rosemary Harrisona . S. . 20092 1 2 Nicholas Shepherda . E. . 20092 1 3 Huy Hoanga . N. . 20092 1 4 Gloria Ruiz-Gomeza . . . 20092 1 5 Timothy Hilla . A. . 20092 1 6 Russell Drivera . W. . 20092 1 7 Vishal Desaib . S. . 20092 1 8 Paul Youngb . R. . 20092 1 9 Giovanni Abbenantea . . . 20092 1 10 David Fairliea . P. . 20092 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20092 _Assembly.ID 1 _Assembly.Name csp _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 csp 1 $csp A . yes native no no . . . 20092 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_csp _Entity.Sf_category entity _Entity.Sf_framecode csp _Entity.Entry_ID 20092 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name csp _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 EXRLKKFFDKFILDRKKX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Resiude X represents Nle (Norleucine)' _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 18 _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 . GLU . 20092 1 2 . NLE . 20092 1 3 . ARG . 20092 1 4 . LEU . 20092 1 5 . LYS . 20092 1 6 . LYS . 20092 1 7 . PHE . 20092 1 8 . PHE . 20092 1 9 . ASP . 20092 1 10 . LYS . 20092 1 11 . PHE . 20092 1 12 . ILE . 20092 1 13 . LEU . 20092 1 14 . ASP . 20092 1 15 . ARG . 20092 1 16 . LYS . 20092 1 17 . LYS . 20092 1 18 . NH2 . 20092 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 . GLU 1 1 20092 1 . NLE 2 2 20092 1 . ARG 3 3 20092 1 . LEU 4 4 20092 1 . LYS 5 5 20092 1 . LYS 6 6 20092 1 . PHE 7 7 20092 1 . PHE 8 8 20092 1 . ASP 9 9 20092 1 . LYS 10 10 20092 1 . PHE 11 11 20092 1 . ILE 12 12 20092 1 . LEU 13 13 20092 1 . ASP 14 14 20092 1 . ARG 15 15 20092 1 . LYS 16 16 20092 1 . LYS 17 17 20092 1 . NH2 18 18 20092 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 20092 _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 $csp . 1313 organism . 'Streptococcus pneumoniae CSP-1' 'Streptococcus pneumoniae CSP-1' . . Bacteria . Streptococcus pneumoniae . . . . . . . . . . . . . . . . . . . . . 20092 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 20092 _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 $csp . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20092 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 20092 _Chem_comp.ID NLE _Chem_comp.Provenance . _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _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 LEU _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:26:17 2009 ; _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 20092 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20092 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 20092 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 20092 NLE InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H InChI InChI 1.02b 20092 NLE LRQKBLKVPFOOQJ-ZEYBBFMUDS InChIKey InChI 1.02b 20092 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 20092 NLE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20092 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 20092 NLE 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 . . . . . . . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 . . 20092 NLE CA . CA . . C . . S 0 . . . . . . . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 . . 20092 NLE CB . CB . . C . . N 0 . . . . . . . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 . . 20092 NLE CD . CD . . C . . N 0 . . . . . . . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 . . 20092 NLE CE . CE . . C . . N 0 . . . . . . . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 . . 20092 NLE CG . CG . . C . . N 0 . . . . . . . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 . . 20092 NLE H . H . . H . . N 0 . . . . . . . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 . . 20092 NLE HA . HA . . H . . N 0 . . . . . . . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 . . 20092 NLE HB2 . HB2 . . H . . N 0 . . . . . . . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 . . 20092 NLE HB3 . HB3 . . H . . N 0 . . . . . . . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 . . 20092 NLE HD2 . HD2 . . H . . N 0 . . . . . . . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 . . 20092 NLE HD3 . HD3 . . H . . N 0 . . . . . . . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 . . 20092 NLE HE1 . HE1 . . H . . N 0 . . . . . . . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 . . 20092 NLE HE2 . HE2 . . H . . N 0 . . . . . . . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 . . 20092 NLE HE3 . HE3 . . H . . N 0 . . . . . . . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 . . 20092 NLE HG2 . HG2 . . H . . N 0 . . . . . . . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 . . 20092 NLE HG3 . HG3 . . H . . N 0 . . . . . . . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 . . 20092 NLE HN2 . HN2 . . H . . N 0 . . . . . . . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 . . 20092 NLE HXT . HXT . . H . . N 0 . . . . . . . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 . . 20092 NLE N . N . . N . . N 0 . . . . . . . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 . . 20092 NLE O . O . . O . . N 0 . . . . . . . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 . . 20092 NLE OXT . OXT . . O . . N 0 . . . . . . . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 . . 20092 NLE 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 . . . . 20092 NLE 2 . SING N H . . . . 20092 NLE 3 . SING N HN2 . . . . 20092 NLE 4 . SING CA C . . . . 20092 NLE 5 . SING CA CB . . . . 20092 NLE 6 . SING CA HA . . . . 20092 NLE 7 . DOUB C O . . . . 20092 NLE 8 . SING C OXT . . . . 20092 NLE 9 . SING OXT HXT . . . . 20092 NLE 10 . SING CB CG . . . . 20092 NLE 11 . SING CB HB2 . . . . 20092 NLE 12 . SING CB HB3 . . . . 20092 NLE 13 . SING CG CD . . . . 20092 NLE 14 . SING CG HG2 . . . . 20092 NLE 15 . SING CG HG3 . . . . 20092 NLE 16 . SING CD CE . . . . 20092 NLE 17 . SING CD HD2 . . . . 20092 NLE 18 . SING CD HD3 . . . . 20092 NLE 19 . SING CE HE1 . . . . 20092 NLE 20 . SING CE HE2 . . . . 20092 NLE 21 . SING CE HE3 . . . . 20092 NLE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 20092 _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 Mar 17 11:42:19 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 20092 NH2 N SMILES ACDLabs 10.04 20092 NH2 [NH2] SMILES CACTVS 3.341 20092 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 20092 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 20092 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20092 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 20092 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 20092 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20092 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 . 20092 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 20092 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 20092 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 . 20092 NH2 2 . SING N HN2 no N 2 . 20092 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20092 _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 csp 'natural abundance' . . 1 $csp . . . 2 5 mM . . . . 20092 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20092 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20092 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 20092 _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 4.1 . pH 20092 1 temperature 288 . K 20092 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20092 _Software.ID 1 _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' . . 20092 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20092 1 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 20092 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20092 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 20092 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 20092 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20092 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20092 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20092 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 20092 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.00000 . . . . . . . . . 20092 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 20092 _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 NOESY' . . . 20092 1 2 '2D 1H-1H TOCSY' . . . 20092 1 3 '2D DQF-COSY' . . . 20092 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 GLU HA H 1 4.07 0.0035 . 1 . . . . 1 GLU HA . 20092 1 2 . 1 1 1 1 GLU HB2 H 1 2.51 0.0035 . 2 . . . . 1 GLU HB2 . 20092 1 3 . 1 1 1 1 GLU HB3 H 1 2.13 0.0035 . 2 . . . . 1 GLU HB3 . 20092 1 4 . 1 1 2 2 NLE H H 1 8.70 0.0035 . 1 . . . . 2 NLE H . 20092 1 5 . 1 1 2 2 NLE HA H 1 4.30 0.0035 . 1 . . . . 2 NLE HA . 20092 1 6 . 1 1 2 2 NLE HB2 H 1 1.76 0.0035 . 1 . . . . 2 NLE HB2 . 20092 1 7 . 1 1 2 2 NLE HB3 H 1 1.76 0.0035 . 1 . . . . 2 NLE HB3 . 20092 1 8 . 1 1 3 3 ARG H H 1 8.65 0.0035 . 1 . . . . 3 ARG H . 20092 1 9 . 1 1 3 3 ARG HA H 1 4.23 0.0035 . 1 . . . . 3 ARG HA . 20092 1 10 . 1 1 3 3 ARG HB2 H 1 1.79 0.0035 . 1 . . . . 3 ARG HB2 . 20092 1 11 . 1 1 3 3 ARG HB3 H 1 1.79 0.0035 . 1 . . . . 3 ARG HB3 . 20092 1 12 . 1 1 3 3 ARG HG2 H 1 1.63 0.0035 . 2 . . . . 3 ARG HG2 . 20092 1 13 . 1 1 3 3 ARG HG3 H 1 1.48 0.0035 . 2 . . . . 3 ARG HG3 . 20092 1 14 . 1 1 4 4 LEU H H 1 8.40 0.0035 . 1 . . . . 4 LEU H . 20092 1 15 . 1 1 4 4 LEU HA H 1 4.22 0.0035 . 1 . . . . 4 LEU HA . 20092 1 16 . 1 1 4 4 LEU HB2 H 1 1.74 0.0035 . 1 . . . . 4 LEU HB2 . 20092 1 17 . 1 1 4 4 LEU HB3 H 1 1.74 0.0035 . 1 . . . . 4 LEU HB3 . 20092 1 18 . 1 1 4 4 LEU HD11 H 1 0.94 0.0035 . 2 . . . . 4 LEU MD1 . 20092 1 19 . 1 1 4 4 LEU HD12 H 1 0.94 0.0035 . 2 . . . . 4 LEU MD1 . 20092 1 20 . 1 1 4 4 LEU HD13 H 1 0.94 0.0035 . 2 . . . . 4 LEU MD1 . 20092 1 21 . 1 1 4 4 LEU HD21 H 1 0.85 0.0035 . 2 . . . . 4 LEU MD2 . 20092 1 22 . 1 1 4 4 LEU HD22 H 1 0.85 0.0035 . 2 . . . . 4 LEU MD2 . 20092 1 23 . 1 1 4 4 LEU HD23 H 1 0.85 0.0035 . 2 . . . . 4 LEU MD2 . 20092 1 24 . 1 1 4 4 LEU HG H 1 1.64 0.0035 . 1 . . . . 4 LEU HG . 20092 1 25 . 1 1 5 5 LYS H H 1 7.98 0.0035 . 1 . . . . 5 LYS H . 20092 1 26 . 1 1 5 5 LYS HA H 1 4.21 0.0035 . 1 . . . . 5 LYS HA . 20092 1 27 . 1 1 5 5 LYS HB2 H 1 1.83 0.0035 . 2 . . . . 5 LYS HB2 . 20092 1 28 . 1 1 5 5 LYS HB3 H 1 1.68 0.0035 . 2 . . . . 5 LYS HB3 . 20092 1 29 . 1 1 6 6 LYS H H 1 8.49 0.0035 . 1 . . . . 6 LYS H . 20092 1 30 . 1 1 6 6 LYS HA H 1 4.03 0.0035 . 1 . . . . 6 LYS HA . 20092 1 31 . 1 1 6 6 LYS HB2 H 1 1.82 0.0035 . 2 . . . . 6 LYS HB2 . 20092 1 32 . 1 1 6 6 LYS HB3 H 1 1.67 0.0035 . 2 . . . . 6 LYS HB3 . 20092 1 33 . 1 1 7 7 PHE H H 1 7.52 0.0035 . 1 . . . . 7 PHE H . 20092 1 34 . 1 1 7 7 PHE HA H 1 4.34 0.0035 . 1 . . . . 7 PHE HA . 20092 1 35 . 1 1 7 7 PHE HB2 H 1 3.19 0.0035 . 1 . . . . 7 PHE HB2 . 20092 1 36 . 1 1 7 7 PHE HB3 H 1 3.19 0.0035 . 1 . . . . 7 PHE HB3 . 20092 1 37 . 1 1 8 8 PHE H H 1 8.63 0.0035 . 1 . . . . 8 PHE H . 20092 1 38 . 1 1 8 8 PHE HA H 1 4.22 0.0035 . 1 . . . . 8 PHE HA . 20092 1 39 . 1 1 8 8 PHE HB2 H 1 3.14 0.0035 . 1 . . . . 8 PHE HB2 . 20092 1 40 . 1 1 8 8 PHE HB3 H 1 3.11 0.0035 . 1 . . . . 8 PHE HB3 . 20092 1 41 . 1 1 9 9 ASP H H 1 9.07 0.0035 . 1 . . . . 9 ASP H . 20092 1 42 . 1 1 9 9 ASP HA H 1 4.55 0.0035 . 1 . . . . 9 ASP HA . 20092 1 43 . 1 1 9 9 ASP HB2 H 1 2.73 0.0035 . 1 . . . . 9 ASP HB2 . 20092 1 44 . 1 1 9 9 ASP HB3 H 1 2.73 0.0035 . 1 . . . . 9 ASP HB3 . 20092 1 45 . 1 1 10 10 LYS H H 1 7.33 0.0035 . 1 . . . . 10 LYS H . 20092 1 46 . 1 1 10 10 LYS HA H 1 4.26 0.0035 . 1 . . . . 10 LYS HA . 20092 1 47 . 1 1 10 10 LYS HB2 H 1 1.90 0.0035 . 1 . . . . 10 LYS HB2 . 20092 1 48 . 1 1 10 10 LYS HB3 H 1 1.90 0.0035 . 1 . . . . 10 LYS HB3 . 20092 1 49 . 1 1 10 10 LYS HG2 H 1 1.56 0.0035 . 2 . . . . 10 LYS HG2 . 20092 1 50 . 1 1 10 10 LYS HG3 H 1 1.49 0.0035 . 2 . . . . 10 LYS HG3 . 20092 1 51 . 1 1 11 11 PHE H H 1 7.83 0.0035 . 1 . . . . 11 PHE H . 20092 1 52 . 1 1 11 11 PHE HA H 1 4.12 0.0035 . 1 . . . . 11 PHE HA . 20092 1 53 . 1 1 11 11 PHE HB2 H 1 3.18 0.0035 . 2 . . . . 11 PHE HB2 . 20092 1 54 . 1 1 11 11 PHE HB3 H 1 2.99 0.0035 . 2 . . . . 11 PHE HB3 . 20092 1 55 . 1 1 12 12 ILE H H 1 7.76 0.0035 . 1 . . . . 12 ILE H . 20092 1 56 . 1 1 12 12 ILE HA H 1 3.47 0.0035 . 1 . . . . 12 ILE HA . 20092 1 57 . 1 1 12 12 ILE HB H 1 1.87 0.0035 . 1 . . . . 12 ILE HB . 20092 1 58 . 1 1 12 12 ILE HD11 H 1 0.83 0.0035 . 1 . . . . 12 ILE MD . 20092 1 59 . 1 1 12 12 ILE HD12 H 1 0.83 0.0035 . 1 . . . . 12 ILE MD . 20092 1 60 . 1 1 12 12 ILE HD13 H 1 0.83 0.0035 . 1 . . . . 12 ILE MD . 20092 1 61 . 1 1 13 13 LEU H H 1 7.70 0.0035 . 1 . . . . 13 LEU H . 20092 1 62 . 1 1 13 13 LEU HA H 1 4.03 0.0035 . 1 . . . . 13 LEU HA . 20092 1 63 . 1 1 13 13 LEU HB2 H 1 1.68 0.0035 . 1 . . . . 13 LEU HB2 . 20092 1 64 . 1 1 13 13 LEU HB3 H 1 1.68 0.0035 . 1 . . . . 13 LEU HB3 . 20092 1 65 . 1 1 13 13 LEU HD11 H 1 0.89 0.0035 . 1 . . . . 13 LEU MD1 . 20092 1 66 . 1 1 13 13 LEU HD12 H 1 0.89 0.0035 . 1 . . . . 13 LEU MD1 . 20092 1 67 . 1 1 13 13 LEU HD13 H 1 0.89 0.0035 . 1 . . . . 13 LEU MD1 . 20092 1 68 . 1 1 14 14 ASP H H 1 8.44 0.0035 . 1 . . . . 14 ASP H . 20092 1 69 . 1 1 14 14 ASP HA H 1 4.58 0.0035 . 1 . . . . 14 ASP HA . 20092 1 70 . 1 1 14 14 ASP HB2 H 1 2.83 0.0035 . 2 . . . . 14 ASP HB2 . 20092 1 71 . 1 1 14 14 ASP HB3 H 1 2.26 0.0035 . 2 . . . . 14 ASP HB3 . 20092 1 72 . 1 1 15 15 ARG H H 1 7.48 0.0035 . 1 . . . . 15 ARG H . 20092 1 73 . 1 1 15 15 ARG HA H 1 4.04 0.0035 . 1 . . . . 15 ARG HA . 20092 1 74 . 1 1 15 15 ARG HB2 H 1 1.66 0.0035 . 2 . . . . 15 ARG HB2 . 20092 1 75 . 1 1 15 15 ARG HB3 H 1 1.51 0.0035 . 2 . . . . 15 ARG HB3 . 20092 1 76 . 1 1 16 16 LYS H H 1 7.87 0.0035 . 1 . . . . 16 LYS H . 20092 1 77 . 1 1 16 16 LYS HA H 1 4.21 0.0035 . 1 . . . . 16 LYS HA . 20092 1 78 . 1 1 16 16 LYS HB2 H 1 1.67 0.0035 . 1 . . . . 16 LYS HB2 . 20092 1 79 . 1 1 16 16 LYS HB3 H 1 1.67 0.0035 . 1 . . . . 16 LYS HB3 . 20092 1 80 . 1 1 16 16 LYS HG2 H 1 1.43 0.0035 . 2 . . . . 16 LYS HG2 . 20092 1 81 . 1 1 16 16 LYS HG3 H 1 1.51 0.0035 . 2 . . . . 16 LYS HG3 . 20092 1 82 . 1 1 17 17 LYS H H 1 8.09 0.0035 . 1 . . . . 17 LYS H . 20092 1 83 . 1 1 17 17 LYS HA H 1 4.19 0.0035 . 1 . . . . 17 LYS HA . 20092 1 84 . 1 1 17 17 LYS HB2 H 1 1.85 0.0035 . 2 . . . . 17 LYS HB2 . 20092 1 85 . 1 1 17 17 LYS HB3 H 1 1.68 0.0035 . 2 . . . . 17 LYS HB3 . 20092 1 86 . 1 1 17 17 LYS HG2 H 1 1.51 0.0035 . 2 . . . . 17 LYS HG2 . 20092 1 87 . 1 1 17 17 LYS HG3 H 1 1.44 0.0035 . 2 . . . . 17 LYS HG3 . 20092 1 88 . 1 1 18 18 NH2 HN1 H 1 7.46 0.0035 . 9 . . . . 17 LYS NHT1 . 20092 1 89 . 1 1 18 18 NH2 HN2 H 1 7.20 0.0035 . 9 . . . . 17 LYS NHT2 . 20092 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 20092 _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 1 '2D 1H-1H NOESY' . . . 20092 1 2 '2D 1H-1H TOCSY' . . . 20092 1 3 '2D DQF-COSY' . . . 20092 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 2 2 NLE H H 1 1 . 1 1 2 2 NLE HA H 1 1 5.7 . . . . . 1 2 NLE H 1 2 NLE HA . 20092 1 2 3JHNHA . 1 1 3 3 ARG H H 1 1 . 1 1 3 3 ARG HA H 1 1 4.9 . . . . . 1 3 ARG H 1 3 ARG HA . 20092 1 3 3JHNHA . 1 1 4 4 LEU H H 1 1 . 1 1 4 4 LEU HA H 1 1 6.3 . . . . . 1 4 LEU H 1 4 LEU HA . 20092 1 4 3JHNHA . 1 1 7 7 PHE H H 1 1 . 1 1 7 7 PHE HA H 1 1 5.3 . . . . . 1 7 PHE H 1 7 PHE HA . 20092 1 5 3JHNHA . 1 1 8 8 PHE H H 1 1 . 1 1 8 8 PHE HA H 1 1 6.0 . . . . . 1 8 PHE H 1 8 PHE HA . 20092 1 6 3JHNHA . 1 1 9 9 ASP H H 1 1 . 1 1 9 9 ASP HA H 1 1 5.5 . . . . . 1 9 ASP H 1 9 ASP HA . 20092 1 7 3JHNHA . 1 1 10 10 LYS H H 1 1 . 1 1 10 10 LYS HA H 1 1 7.1 . . . . . 1 10 LYS H 1 10 LYS HA . 20092 1 8 3JHNHA . 1 1 11 11 PHE H H 1 1 . 1 1 11 11 PHE HA H 1 1 4.3 . . . . . 1 11 PHE H 1 11 PHE HA . 20092 1 9 3JHNHA . 1 1 12 12 ILE H H 1 1 . 1 1 12 12 ILE HA H 1 1 5.5 . . . . . 1 12 ILE H 1 12 ILE HA . 20092 1 10 3JHNHA . 1 1 13 13 LEU H H 1 1 . 1 1 13 13 LEU HA H 1 1 5.0 . . . . . 1 13 LEU H 1 13 LEU HA . 20092 1 11 3JHNHA . 1 1 14 14 ASP H H 1 1 . 1 1 14 14 ASP HA H 1 1 6.7 . . . . . 1 14 ASP H 1 14 ASP HA . 20092 1 12 3JHNHA . 1 1 15 15 ARG H H 1 1 . 1 1 15 15 ARG HA H 1 1 5.6 . . . . . 1 15 ARG H 1 15 ARG HA . 20092 1 13 3JHNHA . 1 1 16 16 LYS H H 1 1 . 1 1 16 16 LYS HA H 1 1 4.1 . . . . . 1 16 LYS H 1 16 LYS HA . 20092 1 14 3JHNHA . 1 1 17 17 LYS H H 1 1 . 1 1 17 17 LYS HA H 1 1 5.6 . . . . . 1 17 LYS H 1 17 LYS HA . 20092 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 20092 _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 50 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 20 _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 20092 _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' . . . 20092 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 . 20092 1 stop_ save_