data_31051 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31051 _Entry.Title ; Backbone modifications in the inter-helix loop of designed miniprotein oPPalpha: deltaOrn10-11 turn ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-13 _Entry.Accession_date 2022-10-13 _Entry.Last_release_date 2022-10-21 _Entry.Original_release_date 2022-10-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 T. Harmon T. W. . . 31051 2 W. Horne W. S. . . 31051 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31051 'heterogeneous backbone' . 31051 'protein mimetic' . 31051 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31051 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 246 31051 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-03-28 . original BMRB . 31051 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8ES1 'BMRB Entry Tracking System' 31051 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31051 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Effects of Backbone Alteration in a Non-hairpin beta-Turn on Tertiary Folded Structure and Stability of a Designed Miniprotein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 T. Harmon T. W. . . 31051 1 2 W. Horne W. S. . . 31051 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31051 _Assembly.ID 1 _Assembly.Name 'Designed miniprotein oPPalpha: deltaOrn10-11 turn' _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 unit_1 1 $entity_1 A A yes . . . . . . 31051 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31051 _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 ; XPPKKPKKPGXATPEKLAAY EKELAAYEKELAAYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3676.303 _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 0 ACE . 31051 1 2 1 PRO . 31051 1 3 2 PRO . 31051 1 4 3 LYS . 31051 1 5 4 LYS . 31051 1 6 5 PRO . 31051 1 7 6 LYS . 31051 1 8 7 LYS . 31051 1 9 8 PRO . 31051 1 10 9 GLY . 31051 1 11 10 ORN . 31051 1 12 11 ALA . 31051 1 13 12 THR . 31051 1 14 13 PRO . 31051 1 15 14 GLU . 31051 1 16 15 LYS . 31051 1 17 16 LEU . 31051 1 18 17 ALA . 31051 1 19 18 ALA . 31051 1 20 19 TYR . 31051 1 21 20 GLU . 31051 1 22 21 LYS . 31051 1 23 22 GLU . 31051 1 24 23 LEU . 31051 1 25 24 ALA . 31051 1 26 25 ALA . 31051 1 27 26 TYR . 31051 1 28 27 GLU . 31051 1 29 28 LYS . 31051 1 30 29 GLU . 31051 1 31 30 LEU . 31051 1 32 31 ALA . 31051 1 33 32 ALA . 31051 1 34 33 TYR . 31051 1 35 34 NH2 . 31051 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 31051 1 . PRO 2 2 31051 1 . PRO 3 3 31051 1 . LYS 4 4 31051 1 . LYS 5 5 31051 1 . PRO 6 6 31051 1 . LYS 7 7 31051 1 . LYS 8 8 31051 1 . PRO 9 9 31051 1 . GLY 10 10 31051 1 . ORN 11 11 31051 1 . ALA 12 12 31051 1 . THR 13 13 31051 1 . PRO 14 14 31051 1 . GLU 15 15 31051 1 . LYS 16 16 31051 1 . LEU 17 17 31051 1 . ALA 18 18 31051 1 . ALA 19 19 31051 1 . TYR 20 20 31051 1 . GLU 21 21 31051 1 . LYS 22 22 31051 1 . GLU 23 23 31051 1 . LEU 24 24 31051 1 . ALA 25 25 31051 1 . ALA 26 26 31051 1 . TYR 27 27 31051 1 . GLU 28 28 31051 1 . LYS 29 29 31051 1 . GLU 30 30 31051 1 . LEU 31 31 31051 1 . ALA 32 32 31051 1 . ALA 33 33 31051 1 . TYR 34 34 31051 1 . NH2 35 35 31051 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 31051 _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 . 1309 organism . 'Streptococcus mutans' 'Streptococcus mutans' . . Bacteria . Streptococcus 'Streptococcus mutans' . . . . . . . . . . . . . 31051 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 31051 _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' . . . . . . . . . . . . . . . . 31051 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 31051 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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.Atom_nomenclature_source . _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 no _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 31051 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 31051 ACE CC=O SMILES_CANONICAL CACTVS 3.341 31051 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31051 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 31051 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 31051 ACE O=CC SMILES ACDLabs 10.04 31051 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 31051 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31051 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 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 31051 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 31051 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 31051 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 31051 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 31051 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 31051 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 31051 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 N N 1 . 31051 ACE 2 . SING C CH3 N N 2 . 31051 ACE 3 . SING C H N N 3 . 31051 ACE 4 . SING CH3 H1 N N 4 . 31051 ACE 5 . SING CH3 H2 N N 5 . 31051 ACE 6 . SING CH3 H3 N N 6 . 31051 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31051 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 31051 NH2 N SMILES ACDLabs 10.04 31051 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31051 NH2 [NH2] SMILES CACTVS 3.341 31051 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31051 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31051 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31051 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 31051 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31051 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31051 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31051 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 N N 1 . 31051 NH2 2 . SING N HN2 N N 2 . 31051 NH2 stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 31051 _Chem_comp.ID ORN _Chem_comp.Provenance PDB _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ORN _Chem_comp.PDB_code ORN _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 A _Chem_comp.Three_letter_code ORN _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 . _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 AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 31051 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.6 31051 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31051 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 31051 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 31051 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 31051 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 31051 ORN 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)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31051 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 31051 ORN 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 . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 31051 ORN CA CA CA CA . C . . S 0 . . . 1 no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 31051 ORN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 31051 ORN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 31051 ORN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 31051 ORN NE NE NE NE . N . . N 0 . . . 1 no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 31051 ORN C C C C . C . . N 0 . . . 1 no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 31051 ORN O O O O . O . . N 0 . . . 1 no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 31051 ORN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 31051 ORN H H H H . H . . N 0 . . . 1 no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 31051 ORN H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 31051 ORN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 59.300 . 198.307 . 48.645 . 0.687 0.108 1.557 12 . 31051 ORN HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 57.366 . 196.960 . 49.228 . -0.300 -0.053 -1.326 13 . 31051 ORN HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 58.888 . 196.135 . 49.708 . -0.269 -1.424 -0.191 14 . 31051 ORN HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 58.517 . 196.863 . 52.054 . -1.745 -0.174 1.360 15 . 31051 ORN HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 56.967 . 197.622 . 51.556 . -1.776 1.197 0.225 16 . 31051 ORN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 56.329 . 195.311 . 50.628 . -2.783 -0.262 -1.509 17 . 31051 ORN HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 57.731 . 194.681 . 51.557 . -2.751 -1.633 -0.374 18 . 31051 ORN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 31051 ORN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 31051 ORN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 31051 ORN 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 . 31051 ORN 2 . SING N H no N 2 . 31051 ORN 3 . SING N H2 no N 3 . 31051 ORN 4 . SING CA CB no N 4 . 31051 ORN 5 . SING CA C no N 5 . 31051 ORN 6 . SING CA HA no N 6 . 31051 ORN 7 . SING CB CG no N 7 . 31051 ORN 8 . SING CB HB2 no N 8 . 31051 ORN 9 . SING CB HB3 no N 9 . 31051 ORN 10 . SING CG CD no N 10 . 31051 ORN 11 . SING CG HG2 no N 11 . 31051 ORN 12 . SING CG HG3 no N 12 . 31051 ORN 13 . SING CD NE no N 13 . 31051 ORN 14 . SING CD HD2 no N 14 . 31051 ORN 15 . SING CD HD3 no N 15 . 31051 ORN 16 . SING NE HE1 no N 16 . 31051 ORN 17 . SING NE HE2 no N 17 . 31051 ORN 18 . DOUB C O no N 18 . 31051 ORN 19 . SING C OXT no N 19 . 31051 ORN 20 . SING OXT HXT no N 20 . 31051 ORN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31051 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 3.3 mM Designed miniprotein oPPalpha: deltaOrn10-11 turn, 0.2 mM DSS, 8.2 mM sodium phosphate, 1.8 mM potassium phosphate, 137 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O ; _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 'Designed miniprotein oPPalpha: deltaOrn10-11 turn' 'natural abundance' 1 $assembly 1 $entity_1 . . 3.3 . . mM . . . . 31051 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31051 1 3 'sodium phosphate' 'natural abundance' . . . . . . 8.2 . . mM . . . . 31051 1 4 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 31051 1 5 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 31051 1 6 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 31051 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 31051 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 163 . mM 31051 1 pH 7.4 . pH* 31051 1 pressure 1 . atm 31051 1 temperature 278 . K 31051 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31051 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31051 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31051 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31051 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 31051 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31051 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31051 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31051 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31051 3 'structure calculation' . 31051 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31051 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31051 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 31051 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 31051 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31051 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31051 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31051 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31051 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal direct 1.0 . . . . . 31051 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31051 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 31051 1 2 '2D 1H-1H COSY' . . . 31051 1 3 '2D 1H-1H NOESY' . . . 31051 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ACE H1 H 1 2.092 0.000 . 1 . . . . A 0 ACE H1 . 31051 1 2 . 1 . 1 2 2 PRO HA H 1 3.546 0.001 . 1 . . . . A 1 PRO HA . 31051 1 3 . 1 . 1 2 2 PRO HB2 H 1 1.930 0.000 . 2 . . . . A 1 PRO HB2 . 31051 1 4 . 1 . 1 2 2 PRO HB3 H 1 1.710 0.002 . 2 . . . . A 1 PRO HB3 . 31051 1 5 . 1 . 1 2 2 PRO HG2 H 1 1.932 0.000 . 2 . . . . A 1 PRO HG2 . 31051 1 6 . 1 . 1 2 2 PRO HG3 H 1 1.872 0.000 . 2 . . . . A 1 PRO HG3 . 31051 1 7 . 1 . 1 2 2 PRO HD2 H 1 3.569 0.001 . 2 . . . . A 1 PRO HD2 . 31051 1 8 . 1 . 1 2 2 PRO HD3 H 1 3.509 0.000 . 2 . . . . A 1 PRO HD3 . 31051 1 9 . 1 . 1 3 3 PRO HA H 1 4.417 0.000 . 1 . . . . A 2 PRO HA . 31051 1 10 . 1 . 1 3 3 PRO HB2 H 1 2.326 0.001 . 2 . . . . A 2 PRO HB2 . 31051 1 11 . 1 . 1 3 3 PRO HB3 H 1 1.982 0.003 . 2 . . . . A 2 PRO HB3 . 31051 1 12 . 1 . 1 3 3 PRO HG2 H 1 1.758 0.001 . 2 . . . . A 2 PRO HG2 . 31051 1 13 . 1 . 1 3 3 PRO HG3 H 1 1.691 0.002 . 2 . . . . A 2 PRO HG3 . 31051 1 14 . 1 . 1 3 3 PRO HD2 H 1 3.244 0.002 . 2 . . . . A 2 PRO HD2 . 31051 1 15 . 1 . 1 3 3 PRO HD3 H 1 3.153 0.002 . 2 . . . . A 2 PRO HD3 . 31051 1 16 . 1 . 1 4 4 LYS H H 1 8.728 0.000 . 1 . . . . A 3 LYS H . 31051 1 17 . 1 . 1 4 4 LYS HA H 1 4.323 0.002 . 1 . . . . A 3 LYS HA . 31051 1 18 . 1 . 1 4 4 LYS HB2 H 1 1.681 0.001 . 1 . . . . A 3 LYS HB2 . 31051 1 19 . 1 . 1 4 4 LYS HB3 H 1 1.681 0.001 . 1 . . . . A 3 LYS HB3 . 31051 1 20 . 1 . 1 4 4 LYS HG2 H 1 1.441 0.000 . 2 . . . . A 3 LYS HG2 . 31051 1 21 . 1 . 1 4 4 LYS HG3 H 1 1.343 0.001 . 2 . . . . A 3 LYS HG3 . 31051 1 22 . 1 . 1 4 4 LYS HD2 H 1 1.662 0.000 . 1 . . . . A 3 LYS HD2 . 31051 1 23 . 1 . 1 4 4 LYS HD3 H 1 1.662 0.000 . 1 . . . . A 3 LYS HD3 . 31051 1 24 . 1 . 1 4 4 LYS HE2 H 1 2.982 0.000 . 1 . . . . A 3 LYS HE2 . 31051 1 25 . 1 . 1 4 4 LYS HE3 H 1 2.982 0.000 . 1 . . . . A 3 LYS HE3 . 31051 1 26 . 1 . 1 5 5 LYS H H 1 8.632 0.000 . 1 . . . . A 4 LYS H . 31051 1 27 . 1 . 1 5 5 LYS HA H 1 3.133 0.001 . 1 . . . . A 4 LYS HA . 31051 1 28 . 1 . 1 5 5 LYS HB2 H 1 1.496 0.000 . 2 . . . . A 4 LYS HB2 . 31051 1 29 . 1 . 1 5 5 LYS HB3 H 1 1.285 0.002 . 2 . . . . A 4 LYS HB3 . 31051 1 30 . 1 . 1 5 5 LYS HG2 H 1 1.248 0.001 . 2 . . . . A 4 LYS HG2 . 31051 1 31 . 1 . 1 5 5 LYS HG3 H 1 0.687 0.002 . 2 . . . . A 4 LYS HG3 . 31051 1 32 . 1 . 1 5 5 LYS HD2 H 1 1.553 0.003 . 1 . . . . A 4 LYS HD2 . 31051 1 33 . 1 . 1 5 5 LYS HD3 H 1 1.553 0.003 . 1 . . . . A 4 LYS HD3 . 31051 1 34 . 1 . 1 5 5 LYS HE2 H 1 2.929 0.002 . 1 . . . . A 4 LYS HE2 . 31051 1 35 . 1 . 1 5 5 LYS HE3 H 1 2.929 0.002 . 1 . . . . A 4 LYS HE3 . 31051 1 36 . 1 . 1 6 6 PRO HA H 1 4.413 0.000 . 1 . . . . A 5 PRO HA . 31051 1 37 . 1 . 1 6 6 PRO HB2 H 1 2.390 0.001 . 2 . . . . A 5 PRO HB2 . 31051 1 38 . 1 . 1 6 6 PRO HB3 H 1 1.895 0.002 . 2 . . . . A 5 PRO HB3 . 31051 1 39 . 1 . 1 6 6 PRO HG2 H 1 1.713 0.000 . 2 . . . . A 5 PRO HG2 . 31051 1 40 . 1 . 1 6 6 PRO HG3 H 1 1.678 0.000 . 2 . . . . A 5 PRO HG3 . 31051 1 41 . 1 . 1 6 6 PRO HD2 H 1 3.479 0.003 . 2 . . . . A 5 PRO HD2 . 31051 1 42 . 1 . 1 6 6 PRO HD3 H 1 3.026 0.001 . 2 . . . . A 5 PRO HD3 . 31051 1 43 . 1 . 1 7 7 LYS H H 1 8.757 0.001 . 1 . . . . A 6 LYS H . 31051 1 44 . 1 . 1 7 7 LYS HA H 1 4.271 0.000 . 1 . . . . A 6 LYS HA . 31051 1 45 . 1 . 1 7 7 LYS HB2 H 1 1.680 0.001 . 1 . . . . A 6 LYS HB2 . 31051 1 46 . 1 . 1 7 7 LYS HB3 H 1 1.680 0.001 . 1 . . . . A 6 LYS HB3 . 31051 1 47 . 1 . 1 7 7 LYS HG2 H 1 1.431 0.000 . 2 . . . . A 6 LYS HG2 . 31051 1 48 . 1 . 1 7 7 LYS HG3 H 1 1.361 0.000 . 2 . . . . A 6 LYS HG3 . 31051 1 49 . 1 . 1 7 7 LYS HD2 H 1 1.657 0.000 . 1 . . . . A 6 LYS HD2 . 31051 1 50 . 1 . 1 7 7 LYS HD3 H 1 1.657 0.000 . 1 . . . . A 6 LYS HD3 . 31051 1 51 . 1 . 1 7 7 LYS HE2 H 1 2.976 0.000 . 1 . . . . A 6 LYS HE2 . 31051 1 52 . 1 . 1 7 7 LYS HE3 H 1 2.976 0.000 . 1 . . . . A 6 LYS HE3 . 31051 1 53 . 1 . 1 8 8 LYS H H 1 8.611 0.000 . 1 . . . . A 7 LYS H . 31051 1 54 . 1 . 1 8 8 LYS HA H 1 3.354 0.002 . 1 . . . . A 7 LYS HA . 31051 1 55 . 1 . 1 8 8 LYS HB2 H 1 1.506 0.002 . 2 . . . . A 7 LYS HB2 . 31051 1 56 . 1 . 1 8 8 LYS HB3 H 1 1.394 0.001 . 2 . . . . A 7 LYS HB3 . 31051 1 57 . 1 . 1 8 8 LYS HG2 H 1 1.120 0.001 . 2 . . . . A 7 LYS HG2 . 31051 1 58 . 1 . 1 8 8 LYS HG3 H 1 0.836 0.002 . 2 . . . . A 7 LYS HG3 . 31051 1 59 . 1 . 1 8 8 LYS HD2 H 1 1.525 0.000 . 1 . . . . A 7 LYS HD2 . 31051 1 60 . 1 . 1 8 8 LYS HD3 H 1 1.525 0.000 . 1 . . . . A 7 LYS HD3 . 31051 1 61 . 1 . 1 8 8 LYS HE2 H 1 2.889 0.001 . 1 . . . . A 7 LYS HE2 . 31051 1 62 . 1 . 1 8 8 LYS HE3 H 1 2.889 0.001 . 1 . . . . A 7 LYS HE3 . 31051 1 63 . 1 . 1 9 9 PRO HA H 1 4.319 0.001 . 1 . . . . A 8 PRO HA . 31051 1 64 . 1 . 1 9 9 PRO HB2 H 1 2.248 0.001 . 2 . . . . A 8 PRO HB2 . 31051 1 65 . 1 . 1 9 9 PRO HB3 H 1 1.817 0.000 . 2 . . . . A 8 PRO HB3 . 31051 1 66 . 1 . 1 9 9 PRO HG2 H 1 1.816 0.000 . 2 . . . . A 8 PRO HG2 . 31051 1 67 . 1 . 1 9 9 PRO HG3 H 1 1.779 0.001 . 2 . . . . A 8 PRO HG3 . 31051 1 68 . 1 . 1 9 9 PRO HD2 H 1 3.357 0.002 . 2 . . . . A 8 PRO HD2 . 31051 1 69 . 1 . 1 9 9 PRO HD3 H 1 2.949 0.000 . 2 . . . . A 8 PRO HD3 . 31051 1 70 . 1 . 1 10 10 GLY H H 1 8.372 0.001 . 1 . . . . A 9 GLY H . 31051 1 71 . 1 . 1 10 10 GLY HA2 H 1 4.050 0.001 . 2 . . . . A 9 GLY HA2 . 31051 1 72 . 1 . 1 10 10 GLY HA3 H 1 3.662 0.000 . 2 . . . . A 9 GLY HA3 . 31051 1 73 . 1 . 1 11 11 ORN HA H 1 3.687 0.002 . 1 . . . . A 10 ORN HA . 31051 1 74 . 1 . 1 11 11 ORN HB2 H 1 1.752 0.000 . 1 . . . . A 10 ORN QB . 31051 1 75 . 1 . 1 11 11 ORN HB3 H 1 1.752 0.000 . 1 . . . . A 10 ORN QB . 31051 1 76 . 1 . 1 11 11 ORN HG2 H 1 1.507 0.002 . 2 . . . . A 10 ORN HG2 . 31051 1 77 . 1 . 1 11 11 ORN HG3 H 1 1.552 0.002 . 2 . . . . A 10 ORN HG3 . 31051 1 78 . 1 . 1 11 11 ORN HD2 H 1 3.040 0.000 . 2 . . . . A 10 ORN HD2 . 31051 1 79 . 1 . 1 11 11 ORN HD3 H 1 3.304 0.001 . 2 . . . . A 10 ORN HD3 . 31051 1 80 . 1 . 1 11 11 ORN HE1 H 1 8.087 0.000 . 1 . . . . A 10 ORN HE1 . 31051 1 81 . 1 . 1 12 12 ALA HA H 1 4.383 0.000 . 1 . . . . A 11 ALA HA . 31051 1 82 . 1 . 1 12 12 ALA HB1 H 1 1.323 0.000 . 1 . . . . A 11 ALA HB1 . 31051 1 83 . 1 . 1 12 12 ALA HB2 H 1 1.323 0.000 . 1 . . . . A 11 ALA HB2 . 31051 1 84 . 1 . 1 12 12 ALA HB3 H 1 1.323 0.000 . 1 . . . . A 11 ALA HB3 . 31051 1 85 . 1 . 1 13 13 THR H H 1 7.757 0.000 . 1 . . . . A 12 THR H . 31051 1 86 . 1 . 1 13 13 THR HA H 1 4.675 0.000 . 1 . . . . A 12 THR HA . 31051 1 87 . 1 . 1 13 13 THR HB H 1 4.760 0.000 . 1 . . . . A 12 THR HB . 31051 1 88 . 1 . 1 13 13 THR HG21 H 1 1.396 0.000 . 1 . . . . A 12 THR HG21 . 31051 1 89 . 1 . 1 13 13 THR HG22 H 1 1.396 0.000 . 1 . . . . A 12 THR HG22 . 31051 1 90 . 1 . 1 13 13 THR HG23 H 1 1.396 0.000 . 1 . . . . A 12 THR HG23 . 31051 1 91 . 1 . 1 14 14 PRO HA H 1 4.274 0.001 . 1 . . . . A 13 PRO HA . 31051 1 92 . 1 . 1 14 14 PRO HB2 H 1 2.421 0.001 . 2 . . . . A 13 PRO HB2 . 31051 1 93 . 1 . 1 14 14 PRO HB3 H 1 1.977 0.002 . 2 . . . . A 13 PRO HB3 . 31051 1 94 . 1 . 1 14 14 PRO HG2 H 1 2.252 0.000 . 2 . . . . A 13 PRO HG2 . 31051 1 95 . 1 . 1 14 14 PRO HG3 H 1 2.073 0.001 . 2 . . . . A 13 PRO HG3 . 31051 1 96 . 1 . 1 14 14 PRO HD2 H 1 3.950 0.002 . 1 . . . . A 13 PRO HD2 . 31051 1 97 . 1 . 1 14 14 PRO HD3 H 1 3.950 0.002 . 1 . . . . A 13 PRO HD3 . 31051 1 98 . 1 . 1 15 15 GLU H H 1 9.149 0.000 . 1 . . . . A 14 GLU H . 31051 1 99 . 1 . 1 15 15 GLU HA H 1 4.159 0.002 . 1 . . . . A 14 GLU HA . 31051 1 100 . 1 . 1 15 15 GLU HB2 H 1 2.125 0.000 . 2 . . . . A 14 GLU HB2 . 31051 1 101 . 1 . 1 15 15 GLU HB3 H 1 1.992 0.000 . 2 . . . . A 14 GLU HB3 . 31051 1 102 . 1 . 1 15 15 GLU HG2 H 1 2.439 0.000 . 2 . . . . A 14 GLU HG2 . 31051 1 103 . 1 . 1 15 15 GLU HG3 H 1 2.333 0.000 . 2 . . . . A 14 GLU HG3 . 31051 1 104 . 1 . 1 16 16 LYS H H 1 7.944 0.001 . 1 . . . . A 15 LYS H . 31051 1 105 . 1 . 1 16 16 LYS HA H 1 4.234 0.001 . 1 . . . . A 15 LYS HA . 31051 1 106 . 1 . 1 16 16 LYS HB2 H 1 2.032 0.000 . 2 . . . . A 15 LYS HB2 . 31051 1 107 . 1 . 1 16 16 LYS HB3 H 1 1.806 0.001 . 2 . . . . A 15 LYS HB3 . 31051 1 108 . 1 . 1 16 16 LYS HG2 H 1 1.596 0.001 . 2 . . . . A 15 LYS HG2 . 31051 1 109 . 1 . 1 16 16 LYS HG3 H 1 1.502 0.001 . 2 . . . . A 15 LYS HG3 . 31051 1 110 . 1 . 1 16 16 LYS HD2 H 1 1.760 0.002 . 1 . . . . A 15 LYS HD2 . 31051 1 111 . 1 . 1 16 16 LYS HD3 H 1 1.760 0.002 . 1 . . . . A 15 LYS HD3 . 31051 1 112 . 1 . 1 16 16 LYS HE2 H 1 3.019 0.003 . 1 . . . . A 15 LYS HE2 . 31051 1 113 . 1 . 1 16 16 LYS HE3 H 1 3.019 0.003 . 1 . . . . A 15 LYS HE3 . 31051 1 114 . 1 . 1 17 17 LEU H H 1 8.453 0.000 . 1 . . . . A 16 LEU H . 31051 1 115 . 1 . 1 17 17 LEU HA H 1 4.203 0.001 . 1 . . . . A 16 LEU HA . 31051 1 116 . 1 . 1 17 17 LEU HB2 H 1 1.842 0.001 . 2 . . . . A 16 LEU HB2 . 31051 1 117 . 1 . 1 17 17 LEU HB3 H 1 1.732 0.002 . 2 . . . . A 16 LEU HB3 . 31051 1 118 . 1 . 1 17 17 LEU HG H 1 1.676 0.002 . 1 . . . . A 16 LEU HG . 31051 1 119 . 1 . 1 17 17 LEU HD11 H 1 0.857 0.001 . 2 . . . . A 16 LEU HD11 . 31051 1 120 . 1 . 1 17 17 LEU HD12 H 1 0.857 0.001 . 2 . . . . A 16 LEU HD12 . 31051 1 121 . 1 . 1 17 17 LEU HD13 H 1 0.857 0.001 . 2 . . . . A 16 LEU HD13 . 31051 1 122 . 1 . 1 17 17 LEU HD21 H 1 0.907 0.001 . 2 . . . . A 16 LEU HD21 . 31051 1 123 . 1 . 1 17 17 LEU HD22 H 1 0.907 0.001 . 2 . . . . A 16 LEU HD22 . 31051 1 124 . 1 . 1 17 17 LEU HD23 H 1 0.907 0.001 . 2 . . . . A 16 LEU HD23 . 31051 1 125 . 1 . 1 18 18 ALA H H 1 8.398 0.000 . 1 . . . . A 17 ALA H . 31051 1 126 . 1 . 1 18 18 ALA HA H 1 4.260 0.000 . 1 . . . . A 17 ALA HA . 31051 1 127 . 1 . 1 18 18 ALA HB1 H 1 1.517 0.000 . 1 . . . . A 17 ALA HB1 . 31051 1 128 . 1 . 1 18 18 ALA HB2 H 1 1.517 0.000 . 1 . . . . A 17 ALA HB2 . 31051 1 129 . 1 . 1 18 18 ALA HB3 H 1 1.517 0.000 . 1 . . . . A 17 ALA HB3 . 31051 1 130 . 1 . 1 19 19 ALA H H 1 7.909 0.001 . 1 . . . . A 18 ALA H . 31051 1 131 . 1 . 1 19 19 ALA HA H 1 4.226 0.001 . 1 . . . . A 18 ALA HA . 31051 1 132 . 1 . 1 19 19 ALA HB1 H 1 1.594 0.000 . 1 . . . . A 18 ALA HB1 . 31051 1 133 . 1 . 1 19 19 ALA HB2 H 1 1.594 0.000 . 1 . . . . A 18 ALA HB2 . 31051 1 134 . 1 . 1 19 19 ALA HB3 H 1 1.594 0.000 . 1 . . . . A 18 ALA HB3 . 31051 1 135 . 1 . 1 20 20 TYR H H 1 8.003 0.000 . 1 . . . . A 19 TYR H . 31051 1 136 . 1 . 1 20 20 TYR HA H 1 4.481 0.001 . 1 . . . . A 19 TYR HA . 31051 1 137 . 1 . 1 20 20 TYR HB2 H 1 3.238 0.000 . 2 . . . . A 19 TYR HB2 . 31051 1 138 . 1 . 1 20 20 TYR HB3 H 1 3.213 0.000 . 2 . . . . A 19 TYR HB3 . 31051 1 139 . 1 . 1 20 20 TYR HD1 H 1 7.161 0.001 . 1 . . . . A 19 TYR HD1 . 31051 1 140 . 1 . 1 20 20 TYR HD2 H 1 7.161 0.001 . 1 . . . . A 19 TYR HD2 . 31051 1 141 . 1 . 1 20 20 TYR HE1 H 1 6.562 0.000 . 1 . . . . A 19 TYR HE1 . 31051 1 142 . 1 . 1 20 20 TYR HE2 H 1 6.562 0.000 . 1 . . . . A 19 TYR HE2 . 31051 1 143 . 1 . 1 21 21 GLU H H 1 8.414 0.001 . 1 . . . . A 20 GLU H . 31051 1 144 . 1 . 1 21 21 GLU HA H 1 3.653 0.002 . 1 . . . . A 20 GLU HA . 31051 1 145 . 1 . 1 21 21 GLU HB2 H 1 2.152 0.000 . 2 . . . . A 20 GLU HB2 . 31051 1 146 . 1 . 1 21 21 GLU HB3 H 1 2.095 0.000 . 2 . . . . A 20 GLU HB3 . 31051 1 147 . 1 . 1 21 21 GLU HG2 H 1 2.570 0.000 . 2 . . . . A 20 GLU HG2 . 31051 1 148 . 1 . 1 21 21 GLU HG3 H 1 2.396 0.000 . 2 . . . . A 20 GLU HG3 . 31051 1 149 . 1 . 1 22 22 LYS H H 1 7.700 0.002 . 1 . . . . A 21 LYS H . 31051 1 150 . 1 . 1 22 22 LYS HA H 1 4.157 0.001 . 1 . . . . A 21 LYS HA . 31051 1 151 . 1 . 1 22 22 LYS HB2 H 1 1.994 0.000 . 1 . . . . A 21 LYS HB2 . 31051 1 152 . 1 . 1 22 22 LYS HB3 H 1 1.994 0.000 . 1 . . . . A 21 LYS HB3 . 31051 1 153 . 1 . 1 22 22 LYS HG2 H 1 1.637 0.000 . 2 . . . . A 21 LYS HG2 . 31051 1 154 . 1 . 1 22 22 LYS HG3 H 1 1.451 0.000 . 2 . . . . A 21 LYS HG3 . 31051 1 155 . 1 . 1 22 22 LYS HD2 H 1 1.718 0.001 . 1 . . . . A 21 LYS HD2 . 31051 1 156 . 1 . 1 22 22 LYS HD3 H 1 1.718 0.001 . 1 . . . . A 21 LYS HD3 . 31051 1 157 . 1 . 1 22 22 LYS HE2 H 1 2.995 0.000 . 1 . . . . A 21 LYS HE2 . 31051 1 158 . 1 . 1 22 22 LYS HE3 H 1 2.995 0.000 . 1 . . . . A 21 LYS HE3 . 31051 1 159 . 1 . 1 23 23 GLU H H 1 8.262 0.000 . 1 . . . . A 22 GLU H . 31051 1 160 . 1 . 1 23 23 GLU HA H 1 4.102 0.001 . 1 . . . . A 22 GLU HA . 31051 1 161 . 1 . 1 23 23 GLU HB2 H 1 2.221 0.002 . 2 . . . . A 22 GLU HB2 . 31051 1 162 . 1 . 1 23 23 GLU HB3 H 1 1.999 0.001 . 2 . . . . A 22 GLU HB3 . 31051 1 163 . 1 . 1 23 23 GLU HG2 H 1 2.550 0.001 . 2 . . . . A 22 GLU HG2 . 31051 1 164 . 1 . 1 23 23 GLU HG3 H 1 2.250 0.006 . 2 . . . . A 22 GLU HG3 . 31051 1 165 . 1 . 1 24 24 LEU H H 1 9.147 0.001 . 1 . . . . A 23 LEU H . 31051 1 166 . 1 . 1 24 24 LEU HA H 1 3.953 0.001 . 1 . . . . A 23 LEU HA . 31051 1 167 . 1 . 1 24 24 LEU HB2 H 1 1.589 0.000 . 2 . . . . A 23 LEU HB2 . 31051 1 168 . 1 . 1 24 24 LEU HB3 H 1 0.964 0.000 . 2 . . . . A 23 LEU HB3 . 31051 1 169 . 1 . 1 24 24 LEU HG H 1 1.466 0.004 . 1 . . . . A 23 LEU HG . 31051 1 170 . 1 . 1 24 24 LEU HD11 H 1 0.865 0.001 . 1 . . . . A 23 LEU HD11 . 31051 1 171 . 1 . 1 24 24 LEU HD12 H 1 0.865 0.001 . 1 . . . . A 23 LEU HD12 . 31051 1 172 . 1 . 1 24 24 LEU HD13 H 1 0.865 0.001 . 1 . . . . A 23 LEU HD13 . 31051 1 173 . 1 . 1 24 24 LEU HD21 H 1 0.865 0.001 . 1 . . . . A 23 LEU HD21 . 31051 1 174 . 1 . 1 24 24 LEU HD22 H 1 0.865 0.001 . 1 . . . . A 23 LEU HD22 . 31051 1 175 . 1 . 1 24 24 LEU HD23 H 1 0.865 0.001 . 1 . . . . A 23 LEU HD23 . 31051 1 176 . 1 . 1 25 25 ALA H H 1 7.838 0.002 . 1 . . . . A 24 ALA H . 31051 1 177 . 1 . 1 25 25 ALA HA H 1 4.217 0.002 . 1 . . . . A 24 ALA HA . 31051 1 178 . 1 . 1 25 25 ALA HB1 H 1 1.507 0.000 . 1 . . . . A 24 ALA HB1 . 31051 1 179 . 1 . 1 25 25 ALA HB2 H 1 1.507 0.000 . 1 . . . . A 24 ALA HB2 . 31051 1 180 . 1 . 1 25 25 ALA HB3 H 1 1.507 0.000 . 1 . . . . A 24 ALA HB3 . 31051 1 181 . 1 . 1 26 26 ALA H H 1 7.809 0.001 . 1 . . . . A 25 ALA H . 31051 1 182 . 1 . 1 26 26 ALA HA H 1 4.204 0.000 . 1 . . . . A 25 ALA HA . 31051 1 183 . 1 . 1 26 26 ALA HB1 H 1 1.558 0.001 . 1 . . . . A 25 ALA HB1 . 31051 1 184 . 1 . 1 26 26 ALA HB2 H 1 1.558 0.001 . 1 . . . . A 25 ALA HB2 . 31051 1 185 . 1 . 1 26 26 ALA HB3 H 1 1.558 0.001 . 1 . . . . A 25 ALA HB3 . 31051 1 186 . 1 . 1 27 27 TYR H H 1 8.283 0.001 . 1 . . . . A 26 TYR H . 31051 1 187 . 1 . 1 27 27 TYR HA H 1 4.380 0.000 . 1 . . . . A 26 TYR HA . 31051 1 188 . 1 . 1 27 27 TYR HB2 H 1 3.346 0.001 . 2 . . . . A 26 TYR HB2 . 31051 1 189 . 1 . 1 27 27 TYR HB3 H 1 3.241 0.000 . 2 . . . . A 26 TYR HB3 . 31051 1 190 . 1 . 1 27 27 TYR HD1 H 1 7.072 0.000 . 1 . . . . A 26 TYR HD1 . 31051 1 191 . 1 . 1 27 27 TYR HD2 H 1 7.072 0.000 . 1 . . . . A 26 TYR HD2 . 31051 1 192 . 1 . 1 27 27 TYR HE1 H 1 6.656 0.000 . 1 . . . . A 26 TYR HE1 . 31051 1 193 . 1 . 1 27 27 TYR HE2 H 1 6.656 0.000 . 1 . . . . A 26 TYR HE2 . 31051 1 194 . 1 . 1 28 28 GLU H H 1 8.640 0.003 . 1 . . . . A 27 GLU H . 31051 1 195 . 1 . 1 28 28 GLU HA H 1 3.595 0.002 . 1 . . . . A 27 GLU HA . 31051 1 196 . 1 . 1 28 28 GLU HB2 H 1 2.093 0.001 . 2 . . . . A 27 GLU HB2 . 31051 1 197 . 1 . 1 28 28 GLU HB3 H 1 2.020 0.000 . 2 . . . . A 27 GLU HB3 . 31051 1 198 . 1 . 1 28 28 GLU HG2 H 1 2.629 0.000 . 2 . . . . A 27 GLU HG2 . 31051 1 199 . 1 . 1 28 28 GLU HG3 H 1 2.376 0.000 . 2 . . . . A 27 GLU HG3 . 31051 1 200 . 1 . 1 29 29 LYS H H 1 7.665 0.002 . 1 . . . . A 28 LYS H . 31051 1 201 . 1 . 1 29 29 LYS HA H 1 4.099 0.001 . 1 . . . . A 28 LYS HA . 31051 1 202 . 1 . 1 29 29 LYS HB2 H 1 1.957 0.000 . 1 . . . . A 28 LYS HB2 . 31051 1 203 . 1 . 1 29 29 LYS HB3 H 1 1.957 0.000 . 1 . . . . A 28 LYS HB3 . 31051 1 204 . 1 . 1 29 29 LYS HG2 H 1 1.592 0.000 . 2 . . . . A 28 LYS HG2 . 31051 1 205 . 1 . 1 29 29 LYS HG3 H 1 1.407 0.000 . 2 . . . . A 28 LYS HG3 . 31051 1 206 . 1 . 1 29 29 LYS HD2 H 1 1.700 0.000 . 1 . . . . A 28 LYS HD2 . 31051 1 207 . 1 . 1 29 29 LYS HD3 H 1 1.700 0.000 . 1 . . . . A 28 LYS HD3 . 31051 1 208 . 1 . 1 29 29 LYS HE2 H 1 2.985 0.000 . 1 . . . . A 28 LYS HE2 . 31051 1 209 . 1 . 1 29 29 LYS HE3 H 1 2.985 0.000 . 1 . . . . A 28 LYS HE3 . 31051 1 210 . 1 . 1 30 30 GLU H H 1 8.221 0.001 . 1 . . . . A 29 GLU H . 31051 1 211 . 1 . 1 30 30 GLU HA H 1 4.064 0.001 . 1 . . . . A 29 GLU HA . 31051 1 212 . 1 . 1 30 30 GLU HB2 H 1 2.123 0.001 . 2 . . . . A 29 GLU HB2 . 31051 1 213 . 1 . 1 30 30 GLU HB3 H 1 1.999 0.001 . 2 . . . . A 29 GLU HB3 . 31051 1 214 . 1 . 1 30 30 GLU HG2 H 1 2.462 0.001 . 2 . . . . A 29 GLU HG2 . 31051 1 215 . 1 . 1 30 30 GLU HG3 H 1 2.248 0.001 . 2 . . . . A 29 GLU HG3 . 31051 1 216 . 1 . 1 31 31 LEU H H 1 8.961 0.001 . 1 . . . . A 30 LEU H . 31051 1 217 . 1 . 1 31 31 LEU HA H 1 3.841 0.001 . 1 . . . . A 30 LEU HA . 31051 1 218 . 1 . 1 31 31 LEU HB2 H 1 1.518 0.000 . 2 . . . . A 30 LEU HB2 . 31051 1 219 . 1 . 1 31 31 LEU HB3 H 1 0.944 0.000 . 2 . . . . A 30 LEU HB3 . 31051 1 220 . 1 . 1 31 31 LEU HG H 1 1.395 0.002 . 1 . . . . A 30 LEU HG . 31051 1 221 . 1 . 1 31 31 LEU HD11 H 1 0.831 0.001 . 1 . . . . A 30 LEU HD11 . 31051 1 222 . 1 . 1 31 31 LEU HD12 H 1 0.831 0.001 . 1 . . . . A 30 LEU HD12 . 31051 1 223 . 1 . 1 31 31 LEU HD13 H 1 0.831 0.001 . 1 . . . . A 30 LEU HD13 . 31051 1 224 . 1 . 1 31 31 LEU HD21 H 1 0.831 0.001 . 1 . . . . A 30 LEU HD21 . 31051 1 225 . 1 . 1 31 31 LEU HD22 H 1 0.831 0.001 . 1 . . . . A 30 LEU HD22 . 31051 1 226 . 1 . 1 31 31 LEU HD23 H 1 0.831 0.001 . 1 . . . . A 30 LEU HD23 . 31051 1 227 . 1 . 1 32 32 ALA H H 1 7.689 0.001 . 1 . . . . A 31 ALA H . 31051 1 228 . 1 . 1 32 32 ALA HA H 1 4.116 0.002 . 1 . . . . A 31 ALA HA . 31051 1 229 . 1 . 1 32 32 ALA HB1 H 1 1.472 0.000 . 1 . . . . A 31 ALA HB1 . 31051 1 230 . 1 . 1 32 32 ALA HB2 H 1 1.472 0.000 . 1 . . . . A 31 ALA HB2 . 31051 1 231 . 1 . 1 32 32 ALA HB3 H 1 1.472 0.000 . 1 . . . . A 31 ALA HB3 . 31051 1 232 . 1 . 1 33 33 ALA H H 1 7.495 0.000 . 1 . . . . A 32 ALA H . 31051 1 233 . 1 . 1 33 33 ALA HA H 1 4.204 0.000 . 1 . . . . A 32 ALA HA . 31051 1 234 . 1 . 1 33 33 ALA HB1 H 1 1.454 0.000 . 1 . . . . A 32 ALA HB1 . 31051 1 235 . 1 . 1 33 33 ALA HB2 H 1 1.454 0.000 . 1 . . . . A 32 ALA HB2 . 31051 1 236 . 1 . 1 33 33 ALA HB3 H 1 1.454 0.000 . 1 . . . . A 32 ALA HB3 . 31051 1 237 . 1 . 1 34 34 TYR H H 1 7.921 0.000 . 1 . . . . A 33 TYR H . 31051 1 238 . 1 . 1 34 34 TYR HA H 1 4.164 0.002 . 1 . . . . A 33 TYR HA . 31051 1 239 . 1 . 1 34 34 TYR HB2 H 1 3.183 0.000 . 2 . . . . A 33 TYR HB2 . 31051 1 240 . 1 . 1 34 34 TYR HB3 H 1 3.072 0.001 . 2 . . . . A 33 TYR HB3 . 31051 1 241 . 1 . 1 34 34 TYR HD1 H 1 7.183 0.000 . 1 . . . . A 33 TYR HD1 . 31051 1 242 . 1 . 1 34 34 TYR HD2 H 1 7.183 0.000 . 1 . . . . A 33 TYR HD2 . 31051 1 243 . 1 . 1 34 34 TYR HE1 H 1 6.777 0.001 . 1 . . . . A 33 TYR HE1 . 31051 1 244 . 1 . 1 34 34 TYR HE2 H 1 6.777 0.001 . 1 . . . . A 33 TYR HE2 . 31051 1 245 . 1 . 1 35 35 NH2 HN1 H 1 7.101 0.000 . 2 . . . . A 34 NH2 HN1 . 31051 1 246 . 1 . 1 35 35 NH2 HN2 H 1 7.165 0.000 . 2 . . . . A 34 NH2 HN2 . 31051 1 stop_ save_