data_30497 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30497 _Entry.Title ; Heterogeneous-Backbone Mimics of a Designed Disulfide-Rich Protein: Orn turn ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-20 _Entry.Accession_date 2018-07-20 _Entry.Last_release_date 2018-07-31 _Entry.Original_release_date 2018-07-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30497 stop_ 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 C. Cabalteja C. C. . . 30497 2 D. Mihalko D. S. . . 30497 3 W. Horne W. S. . . 30497 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30497 'heterogeneous backbone foldamer' . 30497 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30497 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 201 30497 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 . . 2019-05-15 2018-07-20 update BMRB 'update entry citation' 30497 1 . . 2018-11-12 2018-07-20 original author 'original release' 30497 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6E5I . 30497 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30497 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30326175 _Citation.Full_citation . _Citation.Title ; Heterogeneous-Backbone Foldamer Mimics of a Computationally Designed, Disulfide-Rich Miniprotein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem. _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 1 _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 103 _Citation.Page_last 110 _Citation.Year 2019 _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 C. Cabalteja C. C. . . 30497 1 2 D. Mihalko D. S. . . 30497 1 3 W. Horne W. S. . . 30497 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30497 _Assembly.ID 1 _Assembly.Name 'Designed peptide NC_HEE_D1: Orn turn mutant' _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 entity_1 1 $entity_1 A A yes . . . . . . 30497 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 30497 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 30497 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30497 _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 ; NDKCKELKKRYXCEVRCDXP RYEVHCX ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3232.803 _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 . ASN . 30497 1 2 . ASP . 30497 1 3 . LYS . 30497 1 4 . CYS . 30497 1 5 . LYS . 30497 1 6 . GLU . 30497 1 7 . LEU . 30497 1 8 . LYS . 30497 1 9 . LYS . 30497 1 10 . ARG . 30497 1 11 . TYR . 30497 1 12 . ORN . 30497 1 13 . CYS . 30497 1 14 . GLU . 30497 1 15 . VAL . 30497 1 16 . ARG . 30497 1 17 . CYS . 30497 1 18 . ASP . 30497 1 19 . DPR . 30497 1 20 . PRO . 30497 1 21 . ARG . 30497 1 22 . TYR . 30497 1 23 . GLU . 30497 1 24 . VAL . 30497 1 25 . HIS . 30497 1 26 . CYS . 30497 1 27 . NH2 . 30497 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 . ASN 1 1 30497 1 . ASP 2 2 30497 1 . LYS 3 3 30497 1 . CYS 4 4 30497 1 . LYS 5 5 30497 1 . GLU 6 6 30497 1 . LEU 7 7 30497 1 . LYS 8 8 30497 1 . LYS 9 9 30497 1 . ARG 10 10 30497 1 . TYR 11 11 30497 1 . ORN 12 12 30497 1 . CYS 13 13 30497 1 . GLU 14 14 30497 1 . VAL 15 15 30497 1 . ARG 16 16 30497 1 . CYS 17 17 30497 1 . ASP 18 18 30497 1 . DPR 19 19 30497 1 . PRO 20 20 30497 1 . ARG 21 21 30497 1 . TYR 22 22 30497 1 . GLU 23 23 30497 1 . VAL 24 24 30497 1 . HIS 25 25 30497 1 . CYS 26 26 30497 1 . NH2 27 27 30497 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 30497 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30497 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 30497 _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' . . . . . . . . . . . . . . . . 30497 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 30497 _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 30497 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.6 30497 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30497 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 30497 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 30497 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 30497 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 30497 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 30497 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 30497 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 . 30497 ORN CA CA CA CA . C . . S 0 . . . 1 no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 30497 ORN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 30497 ORN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 30497 ORN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 30497 ORN NE NE NE NE . N . . N 0 . . . 1 no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 30497 ORN C C C C . C . . N 0 . . . 1 no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 30497 ORN O O O O . O . . N 0 . . . 1 no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 30497 ORN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 30497 ORN H H H H . H . . N 0 . . . 1 no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 30497 ORN H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 30497 ORN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 59.300 . 198.307 . 48.645 . 0.687 0.108 1.557 12 . 30497 ORN HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 57.366 . 196.960 . 49.228 . -0.300 -0.053 -1.326 13 . 30497 ORN HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 58.888 . 196.135 . 49.708 . -0.269 -1.424 -0.191 14 . 30497 ORN HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 58.517 . 196.863 . 52.054 . -1.745 -0.174 1.360 15 . 30497 ORN HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 56.967 . 197.622 . 51.556 . -1.776 1.197 0.225 16 . 30497 ORN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 56.329 . 195.311 . 50.628 . -2.783 -0.262 -1.509 17 . 30497 ORN HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 57.731 . 194.681 . 51.557 . -2.751 -1.633 -0.374 18 . 30497 ORN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 30497 ORN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 30497 ORN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 30497 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 . 30497 ORN 2 . SING N H no N 2 . 30497 ORN 3 . SING N H2 no N 3 . 30497 ORN 4 . SING CA CB no N 4 . 30497 ORN 5 . SING CA C no N 5 . 30497 ORN 6 . SING CA HA no N 6 . 30497 ORN 7 . SING CB CG no N 7 . 30497 ORN 8 . SING CB HB2 no N 8 . 30497 ORN 9 . SING CB HB3 no N 9 . 30497 ORN 10 . SING CG CD no N 10 . 30497 ORN 11 . SING CG HG2 no N 11 . 30497 ORN 12 . SING CG HG3 no N 12 . 30497 ORN 13 . SING CD NE no N 13 . 30497 ORN 14 . SING CD HD2 no N 14 . 30497 ORN 15 . SING CD HD3 no N 15 . 30497 ORN 16 . SING NE HE1 no N 16 . 30497 ORN 17 . SING NE HE2 no N 17 . 30497 ORN 18 . DOUB C O no N 18 . 30497 ORN 19 . SING C OXT no N 19 . 30497 ORN 20 . SING OXT HXT no N 20 . 30497 ORN stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30497 _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.Atom_nomenclature_source . _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 30497 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30497 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 30497 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30497 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30497 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30497 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30497 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 30497 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30497 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 . 30497 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30497 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30497 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30497 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30497 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30497 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30497 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30497 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30497 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30497 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30497 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30497 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30497 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30497 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30497 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30497 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30497 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 . 30497 DPR 2 . SING N CD no N 2 . 30497 DPR 3 . SING N H no N 3 . 30497 DPR 4 . SING CA CB no N 4 . 30497 DPR 5 . SING CA C no N 5 . 30497 DPR 6 . SING CA HA no N 6 . 30497 DPR 7 . SING CB CG no N 7 . 30497 DPR 8 . SING CB HB2 no N 8 . 30497 DPR 9 . SING CB HB3 no N 9 . 30497 DPR 10 . SING CG CD no N 10 . 30497 DPR 11 . SING CG HG2 no N 11 . 30497 DPR 12 . SING CG HG3 no N 12 . 30497 DPR 13 . SING CD HD2 no N 13 . 30497 DPR 14 . SING CD HD3 no N 14 . 30497 DPR 15 . DOUB C O no N 15 . 30497 DPR 16 . SING C OXT no N 16 . 30497 DPR 17 . SING OXT HXT no N 17 . 30497 DPR stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30497 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30497 NH2 N SMILES ACDLabs 10.04 30497 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30497 NH2 [NH2] SMILES CACTVS 3.341 30497 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30497 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30497 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30497 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 30497 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30497 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30497 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30497 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30497 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30497 NH2 2 . SING N HN2 no N 2 . 30497 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30497 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM NA DSS, 5.7 mM NA Designed peptide NC_HEE_D1: Orn turn mutant, 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 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 30497 1 2 'Designed peptide NC_HEE_D1: Orn turn mutant' 'natural abundance' 1 $assembly 1 $entity_1 . . 5.7 . . mM . . . . 30497 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 30497 _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 'ionic strength' 5 . mM 30497 1 pH 4.0 . pH 30497 1 pressure 1 . atm 30497 1 temperature 275 . K 30497 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30497 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30497 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30497 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30497 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30497 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30497 2 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 30497 _NMR_spectrometer.ID 1 _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 30497 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 30497 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 30497 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30497 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30497 1 3 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30497 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 30497 _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 0.000 internal direct 1.0 . . . . . 30497 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 30497 _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 $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 NOESY' . . . 30497 1 2 '2D TOCSY' . . . 30497 1 3 '2D COSY' . . . 30497 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.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 ASN HA H 1 4.367 0.000 . 1 . . . . A 1 ASN HA . 30497 1 2 . 1 1 1 1 ASN HB2 H 1 3.094 0.000 . 2 . . . . A 1 ASN HB2 . 30497 1 3 . 1 1 1 1 ASN HB3 H 1 3.030 0.002 . 2 . . . . A 1 ASN HB3 . 30497 1 4 . 1 1 1 1 ASN HD21 H 1 7.072 0.000 . 2 . . . . A 1 ASN HD21 . 30497 1 5 . 1 1 1 1 ASN HD22 H 1 7.776 0.000 . 2 . . . . A 1 ASN HD22 . 30497 1 6 . 1 1 2 2 ASP H H 1 8.895 0.001 . 1 . . . . A 2 ASP H . 30497 1 7 . 1 1 2 2 ASP HA H 1 4.751 0.000 . 1 . . . . A 2 ASP HA . 30497 1 8 . 1 1 2 2 ASP HB2 H 1 2.926 0.000 . 2 . . . . A 2 ASP HB2 . 30497 1 9 . 1 1 2 2 ASP HB3 H 1 2.842 0.000 . 2 . . . . A 2 ASP HB3 . 30497 1 10 . 1 1 3 3 LYS H H 1 8.470 0.001 . 1 . . . . A 3 LYS H . 30497 1 11 . 1 1 3 3 LYS HA H 1 4.071 0.001 . 1 . . . . A 3 LYS HA . 30497 1 12 . 1 1 3 3 LYS HB2 H 1 1.788 0.001 . 1 . . . . A 3 LYS HB2 . 30497 1 13 . 1 1 3 3 LYS HB3 H 1 1.788 0.001 . 1 . . . . A 3 LYS HB3 . 30497 1 14 . 1 1 3 3 LYS HG2 H 1 1.342 0.000 . 2 . . . . A 3 LYS HG2 . 30497 1 15 . 1 1 3 3 LYS HG3 H 1 1.212 0.001 . 2 . . . . A 3 LYS HG3 . 30497 1 16 . 1 1 3 3 LYS HD2 H 1 1.600 0.000 . 1 . . . . A 3 LYS HD2 . 30497 1 17 . 1 1 3 3 LYS HD3 H 1 1.600 0.000 . 1 . . . . A 3 LYS HD3 . 30497 1 18 . 1 1 3 3 LYS HE2 H 1 2.845 0.001 . 1 . . . . A 3 LYS HE2 . 30497 1 19 . 1 1 3 3 LYS HE3 H 1 2.845 0.001 . 1 . . . . A 3 LYS HE3 . 30497 1 20 . 1 1 3 3 LYS HZ1 H 1 7.587 0.000 . 1 . . . . A 3 LYS HZ1 . 30497 1 21 . 1 1 3 3 LYS HZ2 H 1 7.587 0.000 . 1 . . . . A 3 LYS HZ2 . 30497 1 22 . 1 1 3 3 LYS HZ3 H 1 7.587 0.000 . 1 . . . . A 3 LYS HZ3 . 30497 1 23 . 1 1 4 4 CYS H H 1 8.384 0.000 . 1 . . . . A 4 CYS H . 30497 1 24 . 1 1 4 4 CYS HA H 1 4.201 0.001 . 1 . . . . A 4 CYS HA . 30497 1 25 . 1 1 4 4 CYS HB2 H 1 3.248 0.000 . 1 . . . . A 4 CYS HB2 . 30497 1 26 . 1 1 4 4 CYS HB3 H 1 3.248 0.000 . 1 . . . . A 4 CYS HB3 . 30497 1 27 . 1 1 5 5 LYS H H 1 7.869 0.001 . 1 . . . . A 5 LYS H . 30497 1 28 . 1 1 5 5 LYS HA H 1 3.934 0.002 . 1 . . . . A 5 LYS HA . 30497 1 29 . 1 1 5 5 LYS HB2 H 1 1.867 0.001 . 1 . . . . A 5 LYS HB2 . 30497 1 30 . 1 1 5 5 LYS HB3 H 1 1.867 0.001 . 1 . . . . A 5 LYS HB3 . 30497 1 31 . 1 1 5 5 LYS HG2 H 1 1.551 0.001 . 2 . . . . A 5 LYS HG2 . 30497 1 32 . 1 1 5 5 LYS HG3 H 1 1.390 0.001 . 2 . . . . A 5 LYS HG3 . 30497 1 33 . 1 1 5 5 LYS HD2 H 1 1.710 0.000 . 1 . . . . A 5 LYS HD2 . 30497 1 34 . 1 1 5 5 LYS HD3 H 1 1.710 0.000 . 1 . . . . A 5 LYS HD3 . 30497 1 35 . 1 1 5 5 LYS HE2 H 1 3.001 0.000 . 1 . . . . A 5 LYS HE2 . 30497 1 36 . 1 1 5 5 LYS HE3 H 1 3.001 0.000 . 1 . . . . A 5 LYS HE3 . 30497 1 37 . 1 1 5 5 LYS HZ1 H 1 7.567 0.000 . 1 . . . . A 5 LYS HZ1 . 30497 1 38 . 1 1 5 5 LYS HZ2 H 1 7.567 0.000 . 1 . . . . A 5 LYS HZ2 . 30497 1 39 . 1 1 5 5 LYS HZ3 H 1 7.567 0.000 . 1 . . . . A 5 LYS HZ3 . 30497 1 40 . 1 1 6 6 GLU H H 1 8.054 0.000 . 1 . . . . A 6 GLU H . 30497 1 41 . 1 1 6 6 GLU HA H 1 4.101 0.001 . 1 . . . . A 6 GLU HA . 30497 1 42 . 1 1 6 6 GLU HB2 H 1 2.149 0.000 . 1 . . . . A 6 GLU HB2 . 30497 1 43 . 1 1 6 6 GLU HB3 H 1 2.149 0.000 . 1 . . . . A 6 GLU HB3 . 30497 1 44 . 1 1 6 6 GLU HG2 H 1 2.541 0.000 . 2 . . . . A 6 GLU HG2 . 30497 1 45 . 1 1 6 6 GLU HG3 H 1 2.456 0.000 . 2 . . . . A 6 GLU HG3 . 30497 1 46 . 1 1 7 7 LEU H H 1 8.262 0.000 . 1 . . . . A 7 LEU H . 30497 1 47 . 1 1 7 7 LEU HA H 1 4.085 0.001 . 1 . . . . A 7 LEU HA . 30497 1 48 . 1 1 7 7 LEU HB2 H 1 1.918 0.001 . 2 . . . . A 7 LEU HB2 . 30497 1 49 . 1 1 7 7 LEU HB3 H 1 1.324 0.001 . 2 . . . . A 7 LEU HB3 . 30497 1 50 . 1 1 7 7 LEU HG H 1 1.648 0.000 . 1 . . . . A 7 LEU HG . 30497 1 51 . 1 1 7 7 LEU HD11 H 1 0.483 0.001 . 2 . . . . A 7 LEU HD11 . 30497 1 52 . 1 1 7 7 LEU HD12 H 1 0.483 0.001 . 2 . . . . A 7 LEU HD12 . 30497 1 53 . 1 1 7 7 LEU HD13 H 1 0.483 0.001 . 2 . . . . A 7 LEU HD13 . 30497 1 54 . 1 1 7 7 LEU HD21 H 1 0.689 0.001 . 2 . . . . A 7 LEU HD21 . 30497 1 55 . 1 1 7 7 LEU HD22 H 1 0.689 0.001 . 2 . . . . A 7 LEU HD22 . 30497 1 56 . 1 1 7 7 LEU HD23 H 1 0.689 0.001 . 2 . . . . A 7 LEU HD23 . 30497 1 57 . 1 1 8 8 LYS H H 1 8.271 0.000 . 1 . . . . A 8 LYS H . 30497 1 58 . 1 1 8 8 LYS HA H 1 4.007 0.001 . 1 . . . . A 8 LYS HA . 30497 1 59 . 1 1 8 8 LYS HB2 H 1 1.879 0.000 . 1 . . . . A 8 LYS HB2 . 30497 1 60 . 1 1 8 8 LYS HB3 H 1 1.879 0.000 . 1 . . . . A 8 LYS HB3 . 30497 1 61 . 1 1 8 8 LYS HG2 H 1 1.474 0.001 . 1 . . . . A 8 LYS HG2 . 30497 1 62 . 1 1 8 8 LYS HG3 H 1 1.474 0.001 . 1 . . . . A 8 LYS HG3 . 30497 1 63 . 1 1 8 8 LYS HD2 H 1 1.686 0.000 . 1 . . . . A 8 LYS HD2 . 30497 1 64 . 1 1 8 8 LYS HD3 H 1 1.686 0.000 . 1 . . . . A 8 LYS HD3 . 30497 1 65 . 1 1 8 8 LYS HE2 H 1 3.047 0.002 . 1 . . . . A 8 LYS HE2 . 30497 1 66 . 1 1 8 8 LYS HE3 H 1 3.047 0.002 . 1 . . . . A 8 LYS HE3 . 30497 1 67 . 1 1 8 8 LYS HZ1 H 1 7.616 0.000 . 1 . . . . A 8 LYS HZ1 . 30497 1 68 . 1 1 8 8 LYS HZ2 H 1 7.616 0.000 . 1 . . . . A 8 LYS HZ2 . 30497 1 69 . 1 1 8 8 LYS HZ3 H 1 7.616 0.000 . 1 . . . . A 8 LYS HZ3 . 30497 1 70 . 1 1 9 9 LYS H H 1 7.651 0.000 . 1 . . . . A 9 LYS H . 30497 1 71 . 1 1 9 9 LYS HA H 1 4.151 0.001 . 1 . . . . A 9 LYS HA . 30497 1 72 . 1 1 9 9 LYS HB2 H 1 1.905 0.000 . 2 . . . . A 9 LYS HB2 . 30497 1 73 . 1 1 9 9 LYS HB3 H 1 1.878 0.000 . 2 . . . . A 9 LYS HB3 . 30497 1 74 . 1 1 9 9 LYS HG2 H 1 1.503 0.000 . 2 . . . . A 9 LYS HG2 . 30497 1 75 . 1 1 9 9 LYS HG3 H 1 1.407 0.000 . 2 . . . . A 9 LYS HG3 . 30497 1 76 . 1 1 9 9 LYS HD2 H 1 1.693 0.000 . 1 . . . . A 9 LYS HD2 . 30497 1 77 . 1 1 9 9 LYS HD3 H 1 1.693 0.000 . 1 . . . . A 9 LYS HD3 . 30497 1 78 . 1 1 9 9 LYS HE2 H 1 2.982 0.001 . 1 . . . . A 9 LYS HE2 . 30497 1 79 . 1 1 9 9 LYS HE3 H 1 2.982 0.001 . 1 . . . . A 9 LYS HE3 . 30497 1 80 . 1 1 9 9 LYS HZ1 H 1 7.567 0.000 . 1 . . . . A 9 LYS HZ1 . 30497 1 81 . 1 1 9 9 LYS HZ2 H 1 7.567 0.000 . 1 . . . . A 9 LYS HZ2 . 30497 1 82 . 1 1 9 9 LYS HZ3 H 1 7.567 0.000 . 1 . . . . A 9 LYS HZ3 . 30497 1 83 . 1 1 10 10 ARG H H 1 8.078 0.000 . 1 . . . . A 10 ARG H . 30497 1 84 . 1 1 10 10 ARG HA H 1 4.005 0.001 . 1 . . . . A 10 ARG HA . 30497 1 85 . 1 1 10 10 ARG HB2 H 1 1.797 0.002 . 2 . . . . A 10 ARG HB2 . 30497 1 86 . 1 1 10 10 ARG HB3 H 1 1.631 0.000 . 2 . . . . A 10 ARG HB3 . 30497 1 87 . 1 1 10 10 ARG HG2 H 1 1.295 0.000 . 2 . . . . A 10 ARG HG2 . 30497 1 88 . 1 1 10 10 ARG HG3 H 1 1.023 0.000 . 2 . . . . A 10 ARG HG3 . 30497 1 89 . 1 1 10 10 ARG HD2 H 1 2.941 0.000 . 2 . . . . A 10 ARG HD2 . 30497 1 90 . 1 1 10 10 ARG HD3 H 1 2.856 0.000 . 2 . . . . A 10 ARG HD3 . 30497 1 91 . 1 1 10 10 ARG HE H 1 7.011 0.001 . 1 . . . . A 10 ARG HE . 30497 1 92 . 1 1 11 11 TYR H H 1 8.052 0.000 . 1 . . . . A 11 TYR H . 30497 1 93 . 1 1 11 11 TYR HA H 1 4.470 0.000 . 1 . . . . A 11 TYR HA . 30497 1 94 . 1 1 11 11 TYR HB2 H 1 3.162 0.000 . 2 . . . . A 11 TYR HB2 . 30497 1 95 . 1 1 11 11 TYR HB3 H 1 2.618 0.000 . 2 . . . . A 11 TYR HB3 . 30497 1 96 . 1 1 11 11 TYR HD1 H 1 7.256 0.000 . 1 . . . . A 11 TYR HD1 . 30497 1 97 . 1 1 11 11 TYR HD2 H 1 7.256 0.000 . 1 . . . . A 11 TYR HD2 . 30497 1 98 . 1 1 11 11 TYR HE1 H 1 6.783 0.000 . 1 . . . . A 11 TYR HE1 . 30497 1 99 . 1 1 11 11 TYR HE2 H 1 6.783 0.000 . 1 . . . . A 11 TYR HE2 . 30497 1 100 . 1 1 12 12 ORN HA H 1 4.454 0.000 . 1 . . . . A 12 ORN HA . 30497 1 101 . 1 1 12 12 ORN HB2 H 1 1.858 0.000 . 2 . . . . A 12 ORN HB3 . 30497 1 102 . 1 1 12 12 ORN HB3 H 1 1.938 0.000 . 2 . . . . A 12 ORN HB3 . 30497 1 103 . 1 1 12 12 ORN HD2 H 1 3.266 0.001 . 2 . . . . A 12 ORN HD3 . 30497 1 104 . 1 1 12 12 ORN HD3 H 1 3.491 0.001 . 2 . . . . A 12 ORN HD3 . 30497 1 105 . 1 1 12 12 ORN HE1 H 1 7.702 0.000 . 1 . . . . A 12 ORN HE1 . 30497 1 106 . 1 1 12 12 ORN HG2 H 1 1.865 0.000 . 2 . . . . A 12 ORN HG3 . 30497 1 107 . 1 1 12 12 ORN HG3 H 1 1.933 0.001 . 2 . . . . A 12 ORN HG3 . 30497 1 108 . 1 1 13 13 CYS H H 1 8.510 0.001 . 1 . . . . A 13 CYS H . 30497 1 109 . 1 1 13 13 CYS HA H 1 4.919 0.000 . 1 . . . . A 13 CYS HA . 30497 1 110 . 1 1 13 13 CYS HB2 H 1 3.184 0.000 . 2 . . . . A 13 CYS HB2 . 30497 1 111 . 1 1 13 13 CYS HB3 H 1 2.675 0.000 . 2 . . . . A 13 CYS HB3 . 30497 1 112 . 1 1 14 14 GLU H H 1 8.287 0.001 . 1 . . . . A 14 GLU H . 30497 1 113 . 1 1 14 14 GLU HA H 1 4.379 0.001 . 1 . . . . A 14 GLU HA . 30497 1 114 . 1 1 14 14 GLU HB2 H 1 2.202 0.001 . 1 . . . . A 14 GLU HB2 . 30497 1 115 . 1 1 14 14 GLU HB3 H 1 2.202 0.001 . 1 . . . . A 14 GLU HB3 . 30497 1 116 . 1 1 14 14 GLU HG2 H 1 2.565 0.002 . 2 . . . . A 14 GLU HG2 . 30497 1 117 . 1 1 14 14 GLU HG3 H 1 2.436 0.001 . 2 . . . . A 14 GLU HG3 . 30497 1 118 . 1 1 15 15 VAL H H 1 8.456 0.000 . 1 . . . . A 15 VAL H . 30497 1 119 . 1 1 15 15 VAL HA H 1 4.763 0.000 . 1 . . . . A 15 VAL HA . 30497 1 120 . 1 1 15 15 VAL HB H 1 1.891 0.000 . 1 . . . . A 15 VAL HB . 30497 1 121 . 1 1 15 15 VAL HG11 H 1 0.818 0.000 . 2 . . . . A 15 VAL HG11 . 30497 1 122 . 1 1 15 15 VAL HG12 H 1 0.818 0.000 . 2 . . . . A 15 VAL HG12 . 30497 1 123 . 1 1 15 15 VAL HG13 H 1 0.818 0.000 . 2 . . . . A 15 VAL HG13 . 30497 1 124 . 1 1 15 15 VAL HG21 H 1 0.847 0.001 . 2 . . . . A 15 VAL HG21 . 30497 1 125 . 1 1 15 15 VAL HG22 H 1 0.847 0.001 . 2 . . . . A 15 VAL HG22 . 30497 1 126 . 1 1 15 15 VAL HG23 H 1 0.847 0.001 . 2 . . . . A 15 VAL HG23 . 30497 1 127 . 1 1 16 16 ARG H H 1 8.923 0.001 . 1 . . . . A 16 ARG H . 30497 1 128 . 1 1 16 16 ARG HA H 1 4.682 0.000 . 1 . . . . A 16 ARG HA . 30497 1 129 . 1 1 16 16 ARG HB2 H 1 1.833 0.001 . 2 . . . . A 16 ARG HB2 . 30497 1 130 . 1 1 16 16 ARG HB3 H 1 1.720 0.001 . 2 . . . . A 16 ARG HB3 . 30497 1 131 . 1 1 16 16 ARG HG2 H 1 1.606 0.001 . 2 . . . . A 16 ARG HG2 . 30497 1 132 . 1 1 16 16 ARG HG3 H 1 1.524 0.002 . 2 . . . . A 16 ARG HG3 . 30497 1 133 . 1 1 16 16 ARG HD2 H 1 3.154 0.000 . 1 . . . . A 16 ARG HD2 . 30497 1 134 . 1 1 16 16 ARG HD3 H 1 3.154 0.000 . 1 . . . . A 16 ARG HD3 . 30497 1 135 . 1 1 16 16 ARG HE H 1 7.150 0.000 . 1 . . . . A 16 ARG HE . 30497 1 136 . 1 1 17 17 CYS H H 1 8.940 0.000 . 1 . . . . A 17 CYS H . 30497 1 137 . 1 1 17 17 CYS HA H 1 4.796 0.000 . 1 . . . . A 17 CYS HA . 30497 1 138 . 1 1 17 17 CYS HB2 H 1 3.680 0.001 . 2 . . . . A 17 CYS HB2 . 30497 1 139 . 1 1 17 17 CYS HB3 H 1 3.097 0.000 . 2 . . . . A 17 CYS HB3 . 30497 1 140 . 1 1 18 18 ASP H H 1 8.657 0.001 . 1 . . . . A 18 ASP H . 30497 1 141 . 1 1 18 18 ASP HA H 1 5.175 0.000 . 1 . . . . A 18 ASP HA . 30497 1 142 . 1 1 18 18 ASP HB2 H 1 2.763 0.000 . 2 . . . . A 18 ASP HB2 . 30497 1 143 . 1 1 18 18 ASP HB3 H 1 2.550 0.000 . 2 . . . . A 18 ASP HB3 . 30497 1 144 . 1 1 19 19 DPR HA H 1 4.731 0.001 . 1 . . . . A 19 DPR HA . 30497 1 145 . 1 1 19 19 DPR HB2 H 1 1.946 0.001 . 2 . . . . A 19 DPR HB2 . 30497 1 146 . 1 1 19 19 DPR HB3 H 1 2.339 0.001 . 2 . . . . A 19 DPR HB3 . 30497 1 147 . 1 1 19 19 DPR HD2 H 1 3.492 0.001 . 2 . . . . A 19 DPR HD2 . 30497 1 148 . 1 1 19 19 DPR HD3 H 1 3.899 0.001 . 2 . . . . A 19 DPR HD3 . 30497 1 149 . 1 1 19 19 DPR HG2 H 1 2.043 0.000 . 2 . . . . A 19 DPR HG2 . 30497 1 150 . 1 1 19 19 DPR HG3 H 1 2.186 0.002 . 2 . . . . A 19 DPR HG3 . 30497 1 151 . 1 1 20 20 PRO HA H 1 4.585 0.000 . 1 . . . . A 20 PRO HA . 30497 1 152 . 1 1 20 20 PRO HB2 H 1 2.249 0.000 . 2 . . . . A 20 PRO HB2 . 30497 1 153 . 1 1 20 20 PRO HB3 H 1 2.158 0.001 . 2 . . . . A 20 PRO HB3 . 30497 1 154 . 1 1 20 20 PRO HG2 H 1 2.106 0.000 . 2 . . . . A 20 PRO HG2 . 30497 1 155 . 1 1 20 20 PRO HG3 H 1 1.906 0.000 . 2 . . . . A 20 PRO HG3 . 30497 1 156 . 1 1 20 20 PRO HD2 H 1 3.995 0.001 . 2 . . . . A 20 PRO HD2 . 30497 1 157 . 1 1 20 20 PRO HD3 H 1 3.730 0.001 . 2 . . . . A 20 PRO HD3 . 30497 1 158 . 1 1 21 21 ARG H H 1 7.625 0.001 . 1 . . . . A 21 ARG H . 30497 1 159 . 1 1 21 21 ARG HA H 1 4.499 0.001 . 1 . . . . A 21 ARG HA . 30497 1 160 . 1 1 21 21 ARG HB2 H 1 1.830 0.002 . 1 . . . . A 21 ARG HB2 . 30497 1 161 . 1 1 21 21 ARG HB3 H 1 1.830 0.002 . 1 . . . . A 21 ARG HB3 . 30497 1 162 . 1 1 21 21 ARG HG2 H 1 1.585 0.002 . 1 . . . . A 21 ARG HG2 . 30497 1 163 . 1 1 21 21 ARG HG3 H 1 1.585 0.002 . 1 . . . . A 21 ARG HG3 . 30497 1 164 . 1 1 21 21 ARG HD2 H 1 3.208 0.001 . 1 . . . . A 21 ARG HD2 . 30497 1 165 . 1 1 21 21 ARG HD3 H 1 3.208 0.001 . 1 . . . . A 21 ARG HD3 . 30497 1 166 . 1 1 21 21 ARG HE H 1 7.201 0.001 . 1 . . . . A 21 ARG HE . 30497 1 167 . 1 1 22 22 TYR H H 1 8.216 0.002 . 1 . . . . A 22 TYR H . 30497 1 168 . 1 1 22 22 TYR HA H 1 5.207 0.000 . 1 . . . . A 22 TYR HA . 30497 1 169 . 1 1 22 22 TYR HB2 H 1 2.802 0.000 . 2 . . . . A 22 TYR HB2 . 30497 1 170 . 1 1 22 22 TYR HB3 H 1 2.738 0.000 . 2 . . . . A 22 TYR HB3 . 30497 1 171 . 1 1 22 22 TYR HD1 H 1 6.911 0.000 . 1 . . . . A 22 TYR HD1 . 30497 1 172 . 1 1 22 22 TYR HD2 H 1 6.911 0.000 . 1 . . . . A 22 TYR HD2 . 30497 1 173 . 1 1 22 22 TYR HE1 H 1 6.737 0.000 . 1 . . . . A 22 TYR HE1 . 30497 1 174 . 1 1 22 22 TYR HE2 H 1 6.737 0.000 . 1 . . . . A 22 TYR HE2 . 30497 1 175 . 1 1 23 23 GLU H H 1 8.728 0.001 . 1 . . . . A 23 GLU H . 30497 1 176 . 1 1 23 23 GLU HA H 1 4.634 0.000 . 1 . . . . A 23 GLU HA . 30497 1 177 . 1 1 23 23 GLU HB2 H 1 1.950 0.000 . 2 . . . . A 23 GLU HB2 . 30497 1 178 . 1 1 23 23 GLU HB3 H 1 1.890 0.001 . 2 . . . . A 23 GLU HB3 . 30497 1 179 . 1 1 23 23 GLU HG2 H 1 2.329 0.000 . 1 . . . . A 23 GLU HG2 . 30497 1 180 . 1 1 23 23 GLU HG3 H 1 2.329 0.000 . 1 . . . . A 23 GLU HG3 . 30497 1 181 . 1 1 24 24 VAL H H 1 8.652 0.001 . 1 . . . . A 24 VAL H . 30497 1 182 . 1 1 24 24 VAL HA H 1 4.664 0.001 . 1 . . . . A 24 VAL HA . 30497 1 183 . 1 1 24 24 VAL HB H 1 1.733 0.000 . 1 . . . . A 24 VAL HB . 30497 1 184 . 1 1 24 24 VAL HG11 H 1 0.482 0.001 . 2 . . . . A 24 VAL HG11 . 30497 1 185 . 1 1 24 24 VAL HG12 H 1 0.482 0.001 . 2 . . . . A 24 VAL HG12 . 30497 1 186 . 1 1 24 24 VAL HG13 H 1 0.482 0.001 . 2 . . . . A 24 VAL HG13 . 30497 1 187 . 1 1 24 24 VAL HG21 H 1 0.583 0.002 . 2 . . . . A 24 VAL HG21 . 30497 1 188 . 1 1 24 24 VAL HG22 H 1 0.583 0.002 . 2 . . . . A 24 VAL HG22 . 30497 1 189 . 1 1 24 24 VAL HG23 H 1 0.583 0.002 . 2 . . . . A 24 VAL HG23 . 30497 1 190 . 1 1 25 25 HIS H H 1 9.175 0.000 . 1 . . . . A 25 HIS H . 30497 1 191 . 1 1 25 25 HIS HA H 1 4.993 0.003 . 1 . . . . A 25 HIS HA . 30497 1 192 . 1 1 25 25 HIS HB2 H 1 3.251 0.000 . 2 . . . . A 25 HIS HB2 . 30497 1 193 . 1 1 25 25 HIS HB3 H 1 3.091 0.000 . 2 . . . . A 25 HIS HB3 . 30497 1 194 . 1 1 25 25 HIS HD2 H 1 7.217 0.000 . 1 . . . . A 25 HIS HD2 . 30497 1 195 . 1 1 25 25 HIS HE1 H 1 8.614 0.000 . 1 . . . . A 25 HIS HE1 . 30497 1 196 . 1 1 26 26 CYS H H 1 9.177 0.000 . 1 . . . . A 26 CYS H . 30497 1 197 . 1 1 26 26 CYS HA H 1 4.867 0.000 . 1 . . . . A 26 CYS HA . 30497 1 198 . 1 1 26 26 CYS HB2 H 1 3.261 0.000 . 2 . . . . A 26 CYS HB2 . 30497 1 199 . 1 1 26 26 CYS HB3 H 1 2.887 0.000 . 2 . . . . A 26 CYS HB3 . 30497 1 200 . 1 1 27 27 NH2 HN1 H 1 7.219 0.000 . 2 . . . . A 27 NH2 HN1 . 30497 1 201 . 1 1 27 27 NH2 HN2 H 1 7.723 0.000 . 2 . . . . A 27 NH2 HN2 . 30497 1 stop_ save_