data_25764 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25764 _Entry.Title ; NMR structure for a 2-stranded parallel beta-sheet ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-20 _Entry.Accession_date 2015-08-20 _Entry.Last_release_date 2015-10-26 _Entry.Original_release_date 2015-10-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Vanessa Kung . M. . . 25764 2 Gabriel Cornilescu . . . . 25764 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 'Enzyme Function Initiative' 'not applicable' . 25764 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PEPTIDE . 25764 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25764 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 120 25764 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 . . 2016-08-05 2015-08-20 update BMRB 'update entry citation' 25764 1 . . 2015-10-26 2015-08-20 original author 'original release' 25764 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25765 'Complex with CHOLIC ACID' 25764 PDB 2N6H 'BMRB Entry Tracking System' 25764 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25764 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26457984 _Citation.Full_citation . _Citation.Title ; Impact of Strand Number on Parallel beta-Sheet Stability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 48 _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 14336 _Citation.Page_last 14339 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Vanessa Kung . M. . . 25764 1 2 Gabriel Cornilescu . . . . 25764 1 3 Samuel Gellman . H. . . 25764 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25764 _Assembly.ID 1 _Assembly.Name '2-stranded parallel beta-sheet' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 entity_1 1 $entity_1 A . yes native no no . . . 25764 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25764 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XERFYEKXXVQKFIRX ; _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _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 (ACE)ERFYEK(4G6)(DPR)VQKFIR(ACE) _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 0 ACE . 25764 1 2 1 GLU . 25764 1 3 2 ARG . 25764 1 4 3 PHE . 25764 1 5 4 TYR . 25764 1 6 5 GLU . 25764 1 7 6 LYS . 25764 1 8 7 4G6 . 25764 1 9 8 DPR . 25764 1 10 9 VAL . 25764 1 11 10 GLN . 25764 1 12 11 LYS . 25764 1 13 12 PHE . 25764 1 14 13 ILE . 25764 1 15 14 ARG . 25764 1 16 15 ACE . 25764 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 . ACE 1 1 25764 1 . GLU 2 2 25764 1 . ARG 3 3 25764 1 . PHE 4 4 25764 1 . TYR 5 5 25764 1 . GLU 6 6 25764 1 . LYS 7 7 25764 1 . 4G6 8 8 25764 1 . DPR 9 9 25764 1 . VAL 10 10 25764 1 . GLN 11 11 25764 1 . LYS 12 12 25764 1 . PHE 13 13 25764 1 . ILE 14 14 25764 1 . ARG 15 15 25764 1 . ACE 16 16 25764 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 25764 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25764 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 25764 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25764 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 25764 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 EBI _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 CC=O SMILES CACTVS 3.341 25764 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 25764 ACE CC=O SMILES_CANONICAL CACTVS 3.341 25764 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25764 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 25764 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 25764 ACE O=CC SMILES ACDLabs 10.04 25764 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 25764 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25764 ACE 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 C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 25764 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 25764 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 25764 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 25764 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 25764 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 25764 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 25764 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 25764 ACE 2 . SING C CH3 no N 2 . 25764 ACE 3 . SING C H no N 3 . 25764 ACE 4 . SING CH3 H1 no N 4 . 25764 ACE 5 . SING CH3 H2 no N 5 . 25764 ACE 6 . SING CH3 H3 no N 6 . 25764 ACE stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 25764 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 25764 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25764 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 25764 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 25764 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 25764 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 25764 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 25764 DPR 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 '(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25764 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 25764 DPR 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 . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 25764 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 25764 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 25764 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 25764 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 25764 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 25764 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 25764 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 25764 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 25764 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 25764 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 25764 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 25764 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 25764 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 25764 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 25764 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 25764 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 25764 DPR 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 . 25764 DPR 2 . SING N CD no N 2 . 25764 DPR 3 . SING N H no N 3 . 25764 DPR 4 . SING CA CB no N 4 . 25764 DPR 5 . SING CA C no N 5 . 25764 DPR 6 . SING CA HA no N 6 . 25764 DPR 7 . SING CB CG no N 7 . 25764 DPR 8 . SING CB HB2 no N 8 . 25764 DPR 9 . SING CB HB3 no N 9 . 25764 DPR 10 . SING CG CD no N 10 . 25764 DPR 11 . SING CG HG2 no N 11 . 25764 DPR 12 . SING CG HG3 no N 12 . 25764 DPR 13 . SING CD HD2 no N 13 . 25764 DPR 14 . SING CD HD3 no N 14 . 25764 DPR 15 . DOUB C O no N 15 . 25764 DPR 16 . SING C OXT no N 16 . 25764 DPR 17 . SING OXT HXT no N 17 . 25764 DPR stop_ save_ save_chem_comp_4G6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4G6 _Chem_comp.Entry_ID 25764 _Chem_comp.ID 4G6 _Chem_comp.Provenance PDB _Chem_comp.Name 2-methylpropane-1,2-diamine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4G6 _Chem_comp.PDB_code 4G6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-08-05 _Chem_comp.Modified_date 2015-08-05 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4G6 _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3 _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 'C4 H12 N2' _Chem_comp.Formula_weight 88.151 _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 2N4N _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 CC(C)(CN)N SMILES 'OpenEye OEToolkits' 1.7.6 25764 4G6 CC(C)(CN)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25764 4G6 CC(C)(N)CN SMILES ACDLabs 12.01 25764 4G6 CC(C)(N)CN SMILES CACTVS 3.385 25764 4G6 CC(C)(N)CN SMILES_CANONICAL CACTVS 3.385 25764 4G6 InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3 InChI InChI 1.03 25764 4G6 OPCJOXGBLDJWRM-UHFFFAOYSA-N InChIKey InChI 1.03 25764 4G6 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 2-methylpropane-1,2-diamine 'SYSTEMATIC NAME' ACDLabs 12.01 25764 4G6 2-methylpropane-1,2-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25764 4G6 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 CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 31.302 . 8.361 . 4.609 . -0.424 1.533 0.034 1 . 25764 4G6 CAF CAF CAF CAF . C . . N 0 . . . 1 no no . . . . 30.522 . 7.293 . 3.840 . -0.439 0.004 -0.005 2 . 25764 4G6 CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 29.440 . 6.715 . 4.754 . -1.691 -0.512 0.707 3 . 25764 4G6 NAD NAD NAD NAD . N . . N 0 . . . 1 no no . . . . 31.435 . 6.244 . 3.358 . -0.449 -0.450 -1.403 4 . 25764 4G6 CAE CAE CAE CAE . C . . N 0 . . . 1 no no . . . . 29.827 . 7.957 . 2.650 . 0.807 -0.537 0.698 5 . 25764 4G6 NAC NAC NAC NAC . N . . N 0 . . . 1 no no . . . . 29.283 . 6.937 . 1.742 . 2.009 -0.042 0.014 6 . 25764 4G6 HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 31.808 . 7.898 . 5.469 . -0.416 1.870 1.071 7 . 25764 4G6 HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 32.051 . 8.817 . 3.945 . 0.468 1.901 -0.474 8 . 25764 4G6 HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 30.608 . 9.136 . 4.966 . -1.311 1.919 -0.467 9 . 25764 4G6 HAF HAF HAF HAF . H . . N 0 . . . 1 no no . . . . 29.912 . 6.230 . 5.621 . -2.579 -0.126 0.206 10 . 25764 4G6 HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 28.782 . 7.525 . 5.101 . -1.702 -1.601 0.679 11 . 25764 4G6 HAE HAE HAE HAE . H . . N 0 . . . 1 no no . . . . 28.847 . 5.974 . 4.197 . -1.684 -0.175 1.744 12 . 25764 4G6 HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . 31.888 . 5.812 . 4.138 . 0.334 -0.069 -1.912 13 . 25764 4G6 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 30.915 . 5.556 . 2.852 . -0.459 -1.457 -1.456 14 . 25764 4G6 HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . 30.554 . 8.577 . 2.105 . 0.815 -0.200 1.734 15 . 25764 4G6 HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . 29.006 . 8.591 . 3.017 . 0.796 -1.627 0.670 16 . 25764 4G6 HAI HAI HAI HAI . H . . N 0 . . . 1 no no . . . . 28.832 . 7.384 . 0.970 . 2.011 0.966 -0.031 17 . 25764 4G6 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 30.027 . 6.360 . 1.405 . 2.847 -0.386 0.460 18 . 25764 4G6 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 NAC CAE no N 1 . 25764 4G6 2 . SING CAE CAF no N 2 . 25764 4G6 3 . SING NAD CAF no N 3 . 25764 4G6 4 . SING CAF CAA no N 4 . 25764 4G6 5 . SING CAF CAB no N 5 . 25764 4G6 6 . SING CAA HAC no N 6 . 25764 4G6 7 . SING CAA HAB no N 7 . 25764 4G6 8 . SING CAA HAA no N 8 . 25764 4G6 9 . SING CAB HAF no N 9 . 25764 4G6 10 . SING CAB HAD no N 10 . 25764 4G6 11 . SING CAB HAE no N 11 . 25764 4G6 12 . SING NAD HAL no N 12 . 25764 4G6 13 . SING NAD H1 no N 13 . 25764 4G6 14 . SING CAE HAH no N 14 . 25764 4G6 15 . SING CAE HAG no N 15 . 25764 4G6 16 . SING NAC HAI no N 16 . 25764 4G6 17 . SING NAC H3 no N 17 . 25764 4G6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25764 _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 entity_1 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 25764 1 2 'acetic acid' 'natural abundance' . . . . . . 2.5 . . mM . . . . 25764 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 25764 _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 3.8 . pH 25764 1 pressure 1 . atm 25764 1 temperature 273 . K 25764 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25764 _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' . . 25764 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25764 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_INOVA_600_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_INOVA_600_MHz _NMR_spectrometer.Entry_ID 25764 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 25764 _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 Varian_INOVA_600_MHz Varian INOVA . 600 . . . 25764 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 25764 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_INOVA_600_MHz . . . . . . . . . . . . . . . . 25764 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_INOVA_600_MHz . . . . . . . . . . . . . . . . 25764 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_INOVA_600_MHz . . . . . . . . . . . . . . . . 25764 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 25764 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25764 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 25764 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 25764 1 2 '2D 1H-1H TOCSY' . . . 25764 1 3 '2D 1H-1H ROESY' . . . 25764 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 GLU H H 1 8.411 . . 1 . . . A 1 GLU H . 25764 1 2 . 1 1 2 2 GLU HA H 1 4.136 . . 1 . . . A 1 GLU HA . 25764 1 3 . 1 1 2 2 GLU HB2 H 1 1.912 . . 2 . . . A 1 GLU HB2 . 25764 1 4 . 1 1 2 2 GLU HB3 H 1 1.912 . . 2 . . . A 1 GLU HB3 . 25764 1 5 . 1 1 2 2 GLU HG2 H 1 2.364 . . 2 . . . A 1 GLU HG2 . 25764 1 6 . 1 1 2 2 GLU HG3 H 1 2.276 . . 2 . . . A 1 GLU HG3 . 25764 1 7 . 1 1 3 3 ARG H H 1 8.402 . . 1 . . . A 2 ARG H . 25764 1 8 . 1 1 3 3 ARG HA H 1 4.258 . . 1 . . . A 2 ARG HA . 25764 1 9 . 1 1 3 3 ARG HB2 H 1 1.620 . . 2 . . . A 2 ARG HB2 . 25764 1 10 . 1 1 3 3 ARG HB3 H 1 1.564 . . 2 . . . A 2 ARG HB3 . 25764 1 11 . 1 1 3 3 ARG HG2 H 1 1.395 . . 2 . . . A 2 ARG HG2 . 25764 1 12 . 1 1 3 3 ARG HG3 H 1 1.395 . . 2 . . . A 2 ARG HG3 . 25764 1 13 . 1 1 3 3 ARG HD2 H 1 3.067 . . 2 . . . A 2 ARG HD2 . 25764 1 14 . 1 1 3 3 ARG HD3 H 1 3.067 . . 2 . . . A 2 ARG HD3 . 25764 1 15 . 1 1 3 3 ARG HE H 1 7.137 . . 1 . . . A 2 ARG HE . 25764 1 16 . 1 1 4 4 PHE H H 1 8.284 . . 1 . . . A 3 PHE H . 25764 1 17 . 1 1 4 4 PHE HA H 1 4.573 . . 1 . . . A 3 PHE HA . 25764 1 18 . 1 1 4 4 PHE HB2 H 1 3.012 . . 2 . . . A 3 PHE HB2 . 25764 1 19 . 1 1 4 4 PHE HB3 H 1 2.849 . . 2 . . . A 3 PHE HB3 . 25764 1 20 . 1 1 4 4 PHE HD1 H 1 7.002 . . 3 . . . A 3 PHE HD1 . 25764 1 21 . 1 1 4 4 PHE HD2 H 1 7.002 . . 3 . . . A 3 PHE HD2 . 25764 1 22 . 1 1 4 4 PHE HE1 H 1 7.554 . . 3 . . . A 3 PHE HE1 . 25764 1 23 . 1 1 4 4 PHE HE2 H 1 7.554 . . 3 . . . A 3 PHE HE2 . 25764 1 24 . 1 1 4 4 PHE HZ H 1 7.280 . . 1 . . . A 3 PHE HZ . 25764 1 25 . 1 1 5 5 TYR H H 1 8.190 . . 1 . . . A 4 TYR H . 25764 1 26 . 1 1 5 5 TYR HA H 1 4.708 . . 1 . . . A 4 TYR HA . 25764 1 27 . 1 1 5 5 TYR HB2 H 1 2.964 . . 2 . . . A 4 TYR HB2 . 25764 1 28 . 1 1 5 5 TYR HB3 H 1 2.863 . . 2 . . . A 4 TYR HB3 . 25764 1 29 . 1 1 5 5 TYR HD1 H 1 7.048 . . 3 . . . A 4 TYR HD1 . 25764 1 30 . 1 1 5 5 TYR HD2 H 1 7.048 . . 3 . . . A 4 TYR HD2 . 25764 1 31 . 1 1 5 5 TYR HE1 H 1 6.764 . . 3 . . . A 4 TYR HE1 . 25764 1 32 . 1 1 5 5 TYR HE2 H 1 6.764 . . 3 . . . A 4 TYR HE2 . 25764 1 33 . 1 1 6 6 GLU H H 1 8.405 . . 1 . . . A 5 GLU H . 25764 1 34 . 1 1 6 6 GLU HA H 1 4.400 . . 1 . . . A 5 GLU HA . 25764 1 35 . 1 1 6 6 GLU HB2 H 1 2.047 . . 2 . . . A 5 GLU HB2 . 25764 1 36 . 1 1 6 6 GLU HB3 H 1 2.047 . . 2 . . . A 5 GLU HB3 . 25764 1 37 . 1 1 6 6 GLU HG2 H 1 2.357 . . 2 . . . A 5 GLU HG2 . 25764 1 38 . 1 1 6 6 GLU HG3 H 1 2.357 . . 2 . . . A 5 GLU HG3 . 25764 1 39 . 1 1 7 7 LYS H H 1 8.487 . . 1 . . . A 6 LYS H . 25764 1 40 . 1 1 7 7 LYS HA H 1 4.450 . . 1 . . . A 6 LYS HA . 25764 1 41 . 1 1 7 7 LYS HB2 H 1 1.825 . . 2 . . . A 6 LYS HB2 . 25764 1 42 . 1 1 7 7 LYS HB3 H 1 1.816 . . 2 . . . A 6 LYS HB3 . 25764 1 43 . 1 1 7 7 LYS HG2 H 1 1.525 . . 2 . . . A 6 LYS HG2 . 25764 1 44 . 1 1 7 7 LYS HG3 H 1 1.429 . . 2 . . . A 6 LYS HG3 . 25764 1 45 . 1 1 7 7 LYS HD2 H 1 1.709 . . 2 . . . A 6 LYS HD2 . 25764 1 46 . 1 1 7 7 LYS HD3 H 1 1.709 . . 2 . . . A 6 LYS HD3 . 25764 1 47 . 1 1 7 7 LYS HE2 H 1 2.989 . . 2 . . . A 6 LYS HE2 . 25764 1 48 . 1 1 7 7 LYS HE3 H 1 2.989 . . 2 . . . A 6 LYS HE3 . 25764 1 49 . 1 1 7 7 LYS HZ1 H 1 7.624 . . 1 . . . A 6 LYS HZ1 . 25764 1 50 . 1 1 7 7 LYS HZ2 H 1 7.624 . . 1 . . . A 6 LYS HZ2 . 25764 1 51 . 1 1 7 7 LYS HZ3 H 1 7.624 . . 1 . . . A 6 LYS HZ3 . 25764 1 52 . 1 1 8 8 4G6 HAA H 1 1.175 . . 1 . . . A 7 4G6 HAA . 25764 1 53 . 1 1 8 8 4G6 HAD H 1 1.282 . . 1 . . . A 7 4G6 HAD . 25764 1 54 . 1 1 8 8 4G6 HAG H 1 3.499 . . 1 . . . A 7 4G6 HAG . 25764 1 55 . 1 1 8 8 4G6 HAH H 1 3.542 . . 1 . . . A 7 4G6 HAH . 25764 1 56 . 1 1 8 8 4G6 HAI H 1 8.022 . . 1 . . . A 7 4G6 HAI . 25764 1 57 . 1 1 9 9 DPR HA H 1 4.277 . . 1 . . . A 8 DPR HA . 25764 1 58 . 1 1 9 9 DPR HB2 H 1 2.241 . . 2 . . . A 8 DPR HB2 . 25764 1 59 . 1 1 9 9 DPR HB3 H 1 1.915 . . 2 . . . A 8 DPR HB3 . 25764 1 60 . 1 1 9 9 DPR HD2 H 1 3.792 . . 2 . . . A 8 DPR HD2 . 25764 1 61 . 1 1 9 9 DPR HD3 H 1 3.792 . . 2 . . . A 8 DPR HD3 . 25764 1 62 . 1 1 9 9 DPR HG2 H 1 0.925 . . 2 . . . A 8 DPR HG2 . 25764 1 63 . 1 1 9 9 DPR HG3 H 1 0.925 . . 2 . . . A 8 DPR HG3 . 25764 1 64 . 1 1 10 10 VAL H H 1 8.625 . . 1 . . . A 9 VAL H . 25764 1 65 . 1 1 10 10 VAL HA H 1 4.526 . . 1 . . . A 9 VAL HA . 25764 1 66 . 1 1 10 10 VAL HB H 1 2.024 . . 1 . . . A 9 VAL HB . 25764 1 67 . 1 1 10 10 VAL HG11 H 1 0.941 . . 1 . . . A 9 VAL HG11 . 25764 1 68 . 1 1 10 10 VAL HG12 H 1 0.941 . . 1 . . . A 9 VAL HG12 . 25764 1 69 . 1 1 10 10 VAL HG13 H 1 0.941 . . 1 . . . A 9 VAL HG13 . 25764 1 70 . 1 1 10 10 VAL HG21 H 1 0.941 . . 1 . . . A 9 VAL HG21 . 25764 1 71 . 1 1 10 10 VAL HG22 H 1 0.941 . . 1 . . . A 9 VAL HG22 . 25764 1 72 . 1 1 10 10 VAL HG23 H 1 0.941 . . 1 . . . A 9 VAL HG23 . 25764 1 73 . 1 1 11 11 GLN H H 1 8.609 . . 1 . . . A 10 GLN H . 25764 1 74 . 1 1 11 11 GLN HA H 1 4.474 . . 1 . . . A 10 GLN HA . 25764 1 75 . 1 1 11 11 GLN HB2 H 1 1.974 . . 2 . . . A 10 GLN HB2 . 25764 1 76 . 1 1 11 11 GLN HB3 H 1 1.974 . . 2 . . . A 10 GLN HB3 . 25764 1 77 . 1 1 11 11 GLN HG2 H 1 2.253 . . 2 . . . A 10 GLN HG2 . 25764 1 78 . 1 1 11 11 GLN HG3 H 1 2.253 . . 2 . . . A 10 GLN HG3 . 25764 1 79 . 1 1 12 12 LYS H H 1 8.350 . . 1 . . . A 11 LYS H . 25764 1 80 . 1 1 12 12 LYS HA H 1 4.315 . . 1 . . . A 11 LYS HA . 25764 1 81 . 1 1 12 12 LYS HB2 H 1 1.733 . . 2 . . . A 11 LYS HB2 . 25764 1 82 . 1 1 12 12 LYS HB3 H 1 1.733 . . 2 . . . A 11 LYS HB3 . 25764 1 83 . 1 1 12 12 LYS HG2 H 1 1.356 . . 2 . . . A 11 LYS HG2 . 25764 1 84 . 1 1 12 12 LYS HG3 H 1 1.356 . . 2 . . . A 11 LYS HG3 . 25764 1 85 . 1 1 12 12 LYS HD2 H 1 1.650 . . 2 . . . A 11 LYS HD2 . 25764 1 86 . 1 1 12 12 LYS HD3 H 1 1.650 . . 2 . . . A 11 LYS HD3 . 25764 1 87 . 1 1 12 12 LYS HE2 H 1 2.959 . . 2 . . . A 11 LYS HE2 . 25764 1 88 . 1 1 12 12 LYS HE3 H 1 2.959 . . 2 . . . A 11 LYS HE3 . 25764 1 89 . 1 1 12 12 LYS HZ1 H 1 7.621 . . 1 . . . A 11 LYS HZ1 . 25764 1 90 . 1 1 12 12 LYS HZ2 H 1 7.621 . . 1 . . . A 11 LYS HZ2 . 25764 1 91 . 1 1 12 12 LYS HZ3 H 1 7.621 . . 1 . . . A 11 LYS HZ3 . 25764 1 92 . 1 1 13 13 PHE H H 1 8.588 . . 1 . . . A 12 PHE H . 25764 1 93 . 1 1 13 13 PHE HA H 1 4.678 . . 1 . . . A 12 PHE HA . 25764 1 94 . 1 1 13 13 PHE HB2 H 1 2.988 . . 2 . . . A 12 PHE HB2 . 25764 1 95 . 1 1 13 13 PHE HB3 H 1 2.925 . . 2 . . . A 12 PHE HB3 . 25764 1 96 . 1 1 13 13 PHE HD1 H 1 7.168 . . 3 . . . A 12 PHE HD1 . 25764 1 97 . 1 1 13 13 PHE HD2 H 1 7.168 . . 3 . . . A 12 PHE HD2 . 25764 1 98 . 1 1 13 13 PHE HE1 H 1 7.282 . . 3 . . . A 12 PHE HE1 . 25764 1 99 . 1 1 13 13 PHE HE2 H 1 7.282 . . 3 . . . A 12 PHE HE2 . 25764 1 100 . 1 1 13 13 PHE HZ H 1 7.268 . . 1 . . . A 12 PHE HZ . 25764 1 101 . 1 1 14 14 ILE H H 1 8.276 . . 1 . . . A 13 ILE H . 25764 1 102 . 1 1 14 14 ILE HA H 1 4.162 . . 1 . . . A 13 ILE HA . 25764 1 103 . 1 1 14 14 ILE HB H 1 1.756 . . 1 . . . A 13 ILE HB . 25764 1 104 . 1 1 14 14 ILE HG12 H 1 1.414 . . 2 . . . A 13 ILE HG12 . 25764 1 105 . 1 1 14 14 ILE HG13 H 1 0.818 . . 2 . . . A 13 ILE HG13 . 25764 1 106 . 1 1 14 14 ILE HG21 H 1 0.631 . . 1 . . . A 13 ILE HG21 . 25764 1 107 . 1 1 14 14 ILE HG22 H 1 0.631 . . 1 . . . A 13 ILE HG22 . 25764 1 108 . 1 1 14 14 ILE HG23 H 1 0.631 . . 1 . . . A 13 ILE HG23 . 25764 1 109 . 1 1 14 14 ILE HD11 H 1 1.137 . . 1 . . . A 13 ILE HD11 . 25764 1 110 . 1 1 14 14 ILE HD12 H 1 1.137 . . 1 . . . A 13 ILE HD12 . 25764 1 111 . 1 1 14 14 ILE HD13 H 1 1.137 . . 1 . . . A 13 ILE HD13 . 25764 1 112 . 1 1 15 15 ARG H H 1 8.353 . . 1 . . . A 14 ARG HN . 25764 1 113 . 1 1 15 15 ARG HA H 1 4.196 . . 1 . . . A 14 ARG HA . 25764 1 114 . 1 1 15 15 ARG HB2 H 1 1.631 . . 2 . . . A 14 ARG HB2 . 25764 1 115 . 1 1 15 15 ARG HB3 H 1 1.526 . . 2 . . . A 14 ARG HB3 . 25764 1 116 . 1 1 15 15 ARG HG2 H 1 1.405 . . 2 . . . A 14 ARG HG2 . 25764 1 117 . 1 1 15 15 ARG HG3 H 1 1.405 . . 2 . . . A 14 ARG HG3 . 25764 1 118 . 1 1 15 15 ARG HD2 H 1 3.056 . . 2 . . . A 14 ARG HD2 . 25764 1 119 . 1 1 15 15 ARG HD3 H 1 3.056 . . 2 . . . A 14 ARG HD3 . 25764 1 120 . 1 1 15 15 ARG HE H 1 7.140 . . 1 . . . A 14 ARG HE . 25764 1 stop_ save_