data_31210 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31210 _Entry.Title ; Backbone Modification in the Fungal Defensin Plectasin: D- and Calpha-methyl-residues in the turns ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-24 _Entry.Accession_date 2024-10-24 _Entry.Last_release_date 2024-11-01 _Entry.Original_release_date 2024-11-01 _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. . . 31210 2 J. Song J. . . . 31210 3 A. Gulewicz A. J. . . 31210 4 Y. Di Y. P. . . 31210 5 W. Horne W. S. . . 31210 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 31210 antibiotic . 31210 defensin . 31210 'plectasin derivative' . 31210 proteomimetic . 31210 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31210 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 244 31210 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 . . 2025-01-28 . original BMRB . 31210 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9E3Y 'BMRB Entry Tracking System' 31210 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31210 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39714882 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and Functional Mimicry of the Antimicrobial Defensin Plectasin by Analogues with Engineered Backbone Composition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _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 2024 _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. . . 31210 1 2 J. Song J. . . . 31210 1 3 A. Gulewicz A. J. . . 31210 1 4 Y. Di Y. P. . . 31210 1 5 W. Horne W. S. . . 31210 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31210 _Assembly.ID 1 _Assembly.Name 'Fungal defensin plectasin variant NZ2114' _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 . . . . . . 31210 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 30 30 SG . . . . . . . . . . . . 31210 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 31210 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 31210 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31210 _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 ; GFGCNGXWNEDDLRCHNHCK SIPXYKGGYCAKXGFVCKCY X ; _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 41 _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 4473.151 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 31210 1 2 . PHE . 31210 1 3 . GLY . 31210 1 4 . CYS . 31210 1 5 . ASN . 31210 1 6 . GLY . 31210 1 7 . 6ZS . 31210 1 8 . TRP . 31210 1 9 . ASN . 31210 1 10 . GLU . 31210 1 11 . ASP . 31210 1 12 . ASP . 31210 1 13 . LEU . 31210 1 14 . ARG . 31210 1 15 . CYS . 31210 1 16 . HIS . 31210 1 17 . ASN . 31210 1 18 . HIS . 31210 1 19 . CYS . 31210 1 20 . LYS . 31210 1 21 . SER . 31210 1 22 . ILE . 31210 1 23 . PRO . 31210 1 24 . DPR . 31210 1 25 . TYR . 31210 1 26 . LYS . 31210 1 27 . GLY . 31210 1 28 . GLY . 31210 1 29 . TYR . 31210 1 30 . CYS . 31210 1 31 . ALA . 31210 1 32 . LYS . 31210 1 33 . DPR . 31210 1 34 . GLY . 31210 1 35 . PHE . 31210 1 36 . VAL . 31210 1 37 . CYS . 31210 1 38 . LYS . 31210 1 39 . CYS . 31210 1 40 . TYR . 31210 1 41 . NH2 . 31210 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 31210 1 . PHE 2 2 31210 1 . GLY 3 3 31210 1 . CYS 4 4 31210 1 . ASN 5 5 31210 1 . GLY 6 6 31210 1 . 6ZS 7 7 31210 1 . TRP 8 8 31210 1 . ASN 9 9 31210 1 . GLU 10 10 31210 1 . ASP 11 11 31210 1 . ASP 12 12 31210 1 . LEU 13 13 31210 1 . ARG 14 14 31210 1 . CYS 15 15 31210 1 . HIS 16 16 31210 1 . ASN 17 17 31210 1 . HIS 18 18 31210 1 . CYS 19 19 31210 1 . LYS 20 20 31210 1 . SER 21 21 31210 1 . ILE 22 22 31210 1 . PRO 23 23 31210 1 . DPR 24 24 31210 1 . TYR 25 25 31210 1 . LYS 26 26 31210 1 . GLY 27 27 31210 1 . GLY 28 28 31210 1 . TYR 29 29 31210 1 . CYS 30 30 31210 1 . ALA 31 31 31210 1 . LYS 32 32 31210 1 . DPR 33 33 31210 1 . GLY 34 34 31210 1 . PHE 35 35 31210 1 . VAL 36 36 31210 1 . CYS 37 37 31210 1 . LYS 38 38 31210 1 . CYS 39 39 31210 1 . TYR 40 40 31210 1 . NH2 41 41 31210 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 31210 _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 . 96584 organism . 'Pseudoplectania nigrella' 'Ebony cup' . . Eukaryota Fungi Pseudoplectania nigrella . . . . . . . . . . . . . 31210 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 31210 _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' . . . . . . . . . . . . . . . . 31210 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6ZS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6ZS _Chem_comp.Entry_ID 31210 _Chem_comp.ID 6ZS _Chem_comp.Provenance PDB _Chem_comp.Name L-isovaline _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 6ZS _Chem_comp.PDB_code 6ZS _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 6ZS _Chem_comp.Number_atoms_all 19 _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/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1 _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 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 5LDE _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 CCC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 31210 6ZS CC[C@@](C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 31210 6ZS CC[C@](C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.385 31210 6ZS CC[C](C)(N)C(O)=O SMILES CACTVS 3.385 31210 6ZS GCHPUFAZSONQIV-YFKPBYRVSA-N InChIKey InChI 1.03 31210 6ZS InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1 InChI InChI 1.03 31210 6ZS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2~{S})-2-azanyl-2-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 31210 6ZS 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 C2 C2 C2 C1 . C . . N 0 . . . 1 N N . . . . -26.091 . 44.614 . 2.972 . 2.646 0.342 -0.275 1 . 31210 6ZS N N N N1 . N . . N 0 . . . 1 N N . . . . -25.065 . 45.470 . 6.587 . 0.439 -1.385 -0.777 2 . 31210 6ZS CA CA CA C2 . C . . S 0 . . . 1 N N . . . . -26.044 . 45.116 . 5.541 . 0.243 -0.225 0.102 3 . 31210 6ZS CB1 CB1 CB1 C3 . C . . N 0 . . . 1 N N . . . . -27.222 . 46.106 . 5.549 . 0.500 -0.635 1.554 4 . 31210 6ZS C C C C4 . C . . N 0 . . . 1 N N . . . . -26.487 . 43.642 . 5.773 . -1.173 0.275 -0.035 5 . 31210 6ZS O O O O1 . O . . N 0 . . . 1 N N . . . . -27.680 . 43.384 . 5.936 . -1.405 1.459 0.038 6 . 31210 6ZS CB CB CB C5 . C . . N 0 . . . 1 N N . . . . -25.358 . 45.231 . 4.170 . 1.217 0.886 -0.294 7 . 31210 6ZS O1 O1 O1 O2 . O . . N 0 . . . 1 N Y . . . . -25.504 . 42.692 . 5.822 . -2.175 -0.594 -0.238 8 . 31210 6ZS H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -25.496 . 44.765 . 2.060 . 2.887 -0.012 0.727 9 . 31210 6ZS H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -26.231 . 43.537 . 3.144 . 2.730 -0.484 -0.982 10 . 31210 6ZS H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -27.072 . 45.097 . 2.854 . 3.341 1.133 -0.558 11 . 31210 6ZS H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -25.497 . 45.400 . 7.486 . -0.148 -2.156 -0.495 12 . 31210 6ZS H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -24.287 . 44.843 . 6.541 . 0.275 -1.140 -1.742 13 . 31210 6ZS H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -27.740 . 46.053 . 6.518 . -0.194 -1.427 1.836 14 . 31210 6ZS H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -26.844 . 47.127 . 5.391 . 1.523 -0.997 1.653 15 . 31210 6ZS H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -27.924 . 45.846 . 4.743 . 0.354 0.226 2.206 16 . 31210 6ZS H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . -24.377 . 44.740 . 4.248 . 1.133 1.712 0.412 17 . 31210 6ZS H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . -25.217 . 46.301 . 3.958 . 0.976 1.240 -1.297 18 . 31210 6ZS H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . -25.892 . 41.843 . 5.996 . -3.065 -0.226 -0.320 19 . 31210 6ZS 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 C2 CB N N 1 . 31210 6ZS 2 . SING CB CA N N 2 . 31210 6ZS 3 . SING CA CB1 N N 3 . 31210 6ZS 4 . SING CA C N N 4 . 31210 6ZS 5 . SING CA N N N 5 . 31210 6ZS 6 . DOUB C O N N 6 . 31210 6ZS 7 . SING C O1 N N 7 . 31210 6ZS 8 . SING C2 H1 N N 8 . 31210 6ZS 9 . SING C2 H2 N N 9 . 31210 6ZS 10 . SING C2 H3 N N 10 . 31210 6ZS 11 . SING N H4 N N 11 . 31210 6ZS 12 . SING N H5 N N 12 . 31210 6ZS 13 . SING CB1 H7 N N 13 . 31210 6ZS 14 . SING CB1 H8 N N 14 . 31210 6ZS 15 . SING CB1 H9 N N 15 . 31210 6ZS 16 . SING CB H10 N N 16 . 31210 6ZS 17 . SING CB H11 N N 17 . 31210 6ZS 18 . SING O1 H12 N N 18 . 31210 6ZS stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 31210 _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 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 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 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 '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 31210 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31210 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 31210 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 31210 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 31210 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 31210 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 31210 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 31210 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 31210 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 N N . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 31210 DPR CA CA CA CA . C . . R 0 . . . 1 N N . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 31210 DPR CB CB CB CB . C . . N 0 . . . 1 N N . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 31210 DPR CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 31210 DPR CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 31210 DPR C C C C . C . . N 0 . . . 1 N N . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 31210 DPR O O O O . O . . N 0 . . . 1 N N . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 31210 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.393 -0.753 0.180 8 . 31210 DPR H H H HT1 . H . . N 0 . . . 1 N Y . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 31210 DPR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 31210 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 31210 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 31210 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 31210 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 31210 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 31210 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 31210 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -3.237 -0.500 -0.219 17 . 31210 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 N N 1 . 31210 DPR 2 . SING N CD N N 2 . 31210 DPR 3 . SING N H N N 3 . 31210 DPR 4 . SING CA CB N N 4 . 31210 DPR 5 . SING CA C N N 5 . 31210 DPR 6 . SING CA HA N N 6 . 31210 DPR 7 . SING CB CG N N 7 . 31210 DPR 8 . SING CB HB2 N N 8 . 31210 DPR 9 . SING CB HB3 N N 9 . 31210 DPR 10 . SING CG CD N N 10 . 31210 DPR 11 . SING CG HG2 N N 11 . 31210 DPR 12 . SING CG HG3 N N 12 . 31210 DPR 13 . SING CD HD2 N N 13 . 31210 DPR 14 . SING CD HD3 N N 14 . 31210 DPR 15 . DOUB C O N N 15 . 31210 DPR 16 . SING C OXT N N 16 . 31210 DPR 17 . SING OXT HXT N N 17 . 31210 DPR stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31210 _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 31210 NH2 N SMILES ACDLabs 10.04 31210 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31210 NH2 [NH2] SMILES CACTVS 3.341 31210 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31210 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31210 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31210 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 31210 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 . 31210 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31210 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31210 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 . 31210 NH2 2 . SING N HN2 N N 2 . 31210 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31210 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.48 mM Heterogeneous-backbone analogue of plectasin variant NZ2114: Iva7, Pro23, D-Pro24, D-Pro33, 20 mM [U-2H] sodium acetate, 0.11 mM DSS, 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 'Heterogeneous-backbone analogue of plectasin variant NZ2114: Iva7, Pro23, D-Pro24, D-Pro33' 'natural abundance' . . 1 $entity_1 . . 0.48 . . mM . . . . 31210 1 2 'sodium acetate' [U-2H] . . . . . . 20 . . mM . . . . 31210 1 3 DSS 'natural abundance' . . . . . . 0.11 . . mM . . . . 31210 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 31210 _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' 20 . mM 31210 1 pH 3.8 . pH* 31210 1 pressure 1 . atm 31210 1 temperature 298 . K 31210 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31210 _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' . . 31210 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31210 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31210 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31210 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31210 2 'peak picking' . 31210 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31210 _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" . . 31210 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31210 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 31210 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 31210 _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 III' . 700 . . . 31210 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 31210 _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 . . . . . . . . . . . . . . . . . 31210 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31210 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31210 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31210 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 31210 _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 . . . . . 31210 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 31210 _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' . . . 31210 1 2 '2D 1H-1H COSY' . . . 31210 1 3 '2D DQF-COSY' . . . 31210 1 4 '2D 1H-1H NOESY' . . . 31210 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 GLY HA2 H 1 3.663 0.000 . 2 . . . . A 1 GLY HA2 . 31210 1 2 . 1 . 1 2 2 PHE H H 1 8.647 0.000 . 1 . . . . A 2 PHE H . 31210 1 3 . 1 . 1 2 2 PHE HA H 1 3.943 0.002 . 1 . . . . A 2 PHE HA . 31210 1 4 . 1 . 1 2 2 PHE HB2 H 1 2.890 0.002 . 2 . . . . A 2 PHE HB2 . 31210 1 5 . 1 . 1 2 2 PHE HB3 H 1 2.753 0.003 . 2 . . . . A 2 PHE HB3 . 31210 1 6 . 1 . 1 2 2 PHE HD1 H 1 6.848 0.000 . 3 . . . . A 2 PHE HD1 . 31210 1 7 . 1 . 1 2 2 PHE HD2 H 1 6.848 0.000 . 3 . . . . A 2 PHE HD2 . 31210 1 8 . 1 . 1 2 2 PHE HE1 H 1 7.200 0.000 . 3 . . . . A 2 PHE HE1 . 31210 1 9 . 1 . 1 2 2 PHE HE2 H 1 7.200 0.000 . 3 . . . . A 2 PHE HE2 . 31210 1 10 . 1 . 1 3 3 GLY H H 1 8.232 0.000 . 1 . . . . A 3 GLY H . 31210 1 11 . 1 . 1 3 3 GLY HA2 H 1 3.513 0.002 . 2 . . . . A 3 GLY HA2 . 31210 1 12 . 1 . 1 4 4 CYS H H 1 7.739 0.000 . 1 . . . . A 4 CYS H . 31210 1 13 . 1 . 1 4 4 CYS HA H 1 4.716 0.005 . 1 . . . . A 4 CYS HA . 31210 1 14 . 1 . 1 4 4 CYS HB2 H 1 2.870 0.001 . 2 . . . . A 4 CYS HB2 . 31210 1 15 . 1 . 1 4 4 CYS HB3 H 1 2.664 0.000 . 2 . . . . A 4 CYS HB3 . 31210 1 16 . 1 . 1 5 5 ASN H H 1 7.984 0.000 . 1 . . . . A 5 ASN H . 31210 1 17 . 1 . 1 5 5 ASN HA H 1 5.138 0.001 . 1 . . . . A 5 ASN HA . 31210 1 18 . 1 . 1 5 5 ASN HB2 H 1 3.066 0.003 . 2 . . . . A 5 ASN HB2 . 31210 1 19 . 1 . 1 5 5 ASN HB3 H 1 2.750 0.001 . 2 . . . . A 5 ASN HB3 . 31210 1 20 . 1 . 1 5 5 ASN HD21 H 1 6.918 0.000 . 2 . . . . A 5 ASN HD21 . 31210 1 21 . 1 . 1 5 5 ASN HD22 H 1 7.348 0.000 . 2 . . . . A 5 ASN HD22 . 31210 1 22 . 1 . 1 6 6 GLY H H 1 7.311 0.000 . 1 . . . . A 6 GLY H . 31210 1 23 . 1 . 1 6 6 GLY HA2 H 1 2.246 0.001 . 2 . . . . A 6 GLY HA2 . 31210 1 24 . 1 . 1 7 7 6ZS H H 1 7.017 0.000 . 1 . . . . A 7 6ZS H . 31210 1 25 . 1 . 1 7 7 6ZS H1 H 1 0.023 0.001 . 1 . . . . A 7 6ZS H1 . 31210 1 26 . 1 . 1 7 7 6ZS H3 H 1 0.023 0.001 . 1 . . . . A 7 6ZS H3 . 31210 1 27 . 1 . 1 7 7 6ZS H4 H 1 0.023 0.001 . 1 . . . . A 7 6ZS H4 . 31210 1 28 . 1 . 1 7 7 6ZS H7 H 1 0.934 0.000 . 1 . . . . A 7 6ZS H7 . 31210 1 29 . 1 . 1 7 7 6ZS H8 H 1 0.934 0.000 . 1 . . . . A 7 6ZS H8 . 31210 1 30 . 1 . 1 7 7 6ZS H9 H 1 0.934 0.000 . 1 . . . . A 7 6ZS H9 . 31210 1 31 . 1 . 1 7 7 6ZS H10 H 1 1.059 0.001 . 2 . . . . A 7 6ZS H10 . 31210 1 32 . 1 . 1 7 7 6ZS H11 H 1 1.314 0.000 . 2 . . . . A 7 6ZS H11 . 31210 1 33 . 1 . 1 8 8 TRP H H 1 7.625 0.000 . 1 . . . . A 8 TRP H . 31210 1 34 . 1 . 1 8 8 TRP HA H 1 4.773 0.004 . 1 . . . . A 8 TRP HA . 31210 1 35 . 1 . 1 8 8 TRP HB2 H 1 3.535 0.003 . 2 . . . . A 8 TRP HB2 . 31210 1 36 . 1 . 1 8 8 TRP HB3 H 1 3.038 0.006 . 2 . . . . A 8 TRP HB3 . 31210 1 37 . 1 . 1 8 8 TRP HD1 H 1 7.242 0.000 . 1 . . . . A 8 TRP HD1 . 31210 1 38 . 1 . 1 8 8 TRP HE1 H 1 10.125 0.000 . 1 . . . . A 8 TRP HE1 . 31210 1 39 . 1 . 1 8 8 TRP HE3 H 1 7.713 0.002 . 1 . . . . A 8 TRP HE3 . 31210 1 40 . 1 . 1 8 8 TRP HZ2 H 1 7.509 0.001 . 1 . . . . A 8 TRP HZ2 . 31210 1 41 . 1 . 1 8 8 TRP HZ3 H 1 7.187 0.001 . 1 . . . . A 8 TRP HZ3 . 31210 1 42 . 1 . 1 8 8 TRP HH2 H 1 7.261 0.000 . 1 . . . . A 8 TRP HH2 . 31210 1 43 . 1 . 1 9 9 ASN H H 1 7.818 0.003 . 1 . . . . A 9 ASN H . 31210 1 44 . 1 . 1 9 9 ASN HA H 1 4.743 0.003 . 1 . . . . A 9 ASN HA . 31210 1 45 . 1 . 1 9 9 ASN HB2 H 1 2.627 0.000 . 2 . . . . A 9 ASN HB2 . 31210 1 46 . 1 . 1 9 9 ASN HB3 H 1 2.346 0.001 . 2 . . . . A 9 ASN HB3 . 31210 1 47 . 1 . 1 9 9 ASN HD21 H 1 6.951 0.000 . 2 . . . . A 9 ASN HD21 . 31210 1 48 . 1 . 1 9 9 ASN HD22 H 1 7.611 0.000 . 2 . . . . A 9 ASN HD22 . 31210 1 49 . 1 . 1 10 10 GLU H H 1 8.455 0.001 . 1 . . . . A 10 GLU H . 31210 1 50 . 1 . 1 10 10 GLU HA H 1 4.796 0.000 . 1 . . . . A 10 GLU HA . 31210 1 51 . 1 . 1 10 10 GLU HB2 H 1 1.965 0.000 . 2 . . . . A 10 GLU HB2 . 31210 1 52 . 1 . 1 10 10 GLU HG2 H 1 2.236 0.002 . 2 . . . . A 10 GLU HG2 . 31210 1 53 . 1 . 1 11 11 ASP H H 1 8.512 0.001 . 1 . . . . A 11 ASP H . 31210 1 54 . 1 . 1 11 11 ASP HA H 1 4.912 0.000 . 1 . . . . A 11 ASP HA . 31210 1 55 . 1 . 1 11 11 ASP HB2 H 1 2.636 0.001 . 2 . . . . A 11 ASP HB2 . 31210 1 56 . 1 . 1 12 12 ASP H H 1 8.493 0.001 . 1 . . . . A 12 ASP H . 31210 1 57 . 1 . 1 12 12 ASP HA H 1 4.366 0.000 . 1 . . . . A 12 ASP HA . 31210 1 58 . 1 . 1 12 12 ASP HB2 H 1 2.784 0.000 . 2 . . . . A 12 ASP HB2 . 31210 1 59 . 1 . 1 13 13 LEU H H 1 8.297 0.001 . 1 . . . . A 13 LEU H . 31210 1 60 . 1 . 1 13 13 LEU HA H 1 4.247 0.001 . 1 . . . . A 13 LEU HA . 31210 1 61 . 1 . 1 13 13 LEU HB2 H 1 1.903 0.000 . 2 . . . . A 13 LEU HB2 . 31210 1 62 . 1 . 1 13 13 LEU HB3 H 1 1.640 0.000 . 2 . . . . A 13 LEU HB3 . 31210 1 63 . 1 . 1 13 13 LEU HG H 1 1.637 0.000 . 1 . . . . A 13 LEU HG . 31210 1 64 . 1 . 1 13 13 LEU HD11 H 1 0.915 0.002 . 2 . . . . A 13 LEU HD11 . 31210 1 65 . 1 . 1 13 13 LEU HD12 H 1 0.915 0.002 . 2 . . . . A 13 LEU HD12 . 31210 1 66 . 1 . 1 13 13 LEU HD13 H 1 0.915 0.002 . 2 . . . . A 13 LEU HD13 . 31210 1 67 . 1 . 1 13 13 LEU HD21 H 1 0.915 0.002 . 2 . . . . A 13 LEU HD21 . 31210 1 68 . 1 . 1 13 13 LEU HD22 H 1 0.915 0.002 . 2 . . . . A 13 LEU HD22 . 31210 1 69 . 1 . 1 13 13 LEU HD23 H 1 0.915 0.002 . 2 . . . . A 13 LEU HD23 . 31210 1 70 . 1 . 1 14 14 ARG H H 1 7.441 0.000 . 1 . . . . A 14 ARG H . 31210 1 71 . 1 . 1 14 14 ARG HA H 1 4.065 0.002 . 1 . . . . A 14 ARG HA . 31210 1 72 . 1 . 1 14 14 ARG HB2 H 1 1.822 0.002 . 2 . . . . A 14 ARG HB2 . 31210 1 73 . 1 . 1 14 14 ARG HB3 H 1 1.822 0.002 . 2 . . . . A 14 ARG HB3 . 31210 1 74 . 1 . 1 14 14 ARG HG2 H 1 1.737 0.002 . 2 . . . . A 14 ARG HG2 . 31210 1 75 . 1 . 1 14 14 ARG HG3 H 1 1.515 0.001 . 2 . . . . A 14 ARG HG3 . 31210 1 76 . 1 . 1 14 14 ARG HD2 H 1 3.159 0.001 . 2 . . . . A 14 ARG HD2 . 31210 1 77 . 1 . 1 14 14 ARG HD3 H 1 3.159 0.001 . 2 . . . . A 14 ARG HD3 . 31210 1 78 . 1 . 1 14 14 ARG HE H 1 7.371 0.001 . 1 . . . . A 14 ARG HE . 31210 1 79 . 1 . 1 15 15 CYS H H 1 7.409 0.000 . 1 . . . . A 15 CYS H . 31210 1 80 . 1 . 1 15 15 CYS HA H 1 4.866 0.003 . 1 . . . . A 15 CYS HA . 31210 1 81 . 1 . 1 15 15 CYS HB2 H 1 3.754 0.000 . 2 . . . . A 15 CYS HB2 . 31210 1 82 . 1 . 1 15 15 CYS HB3 H 1 2.592 0.001 . 2 . . . . A 15 CYS HB3 . 31210 1 83 . 1 . 1 16 16 HIS H H 1 9.106 0.000 . 1 . . . . A 16 HIS H . 31210 1 84 . 1 . 1 16 16 HIS HA H 1 3.805 0.003 . 1 . . . . A 16 HIS HA . 31210 1 85 . 1 . 1 16 16 HIS HB2 H 1 3.674 0.003 . 2 . . . . A 16 HIS HB2 . 31210 1 86 . 1 . 1 16 16 HIS HB3 H 1 3.576 0.001 . 2 . . . . A 16 HIS HB3 . 31210 1 87 . 1 . 1 16 16 HIS HD2 H 1 7.494 0.000 . 1 . . . . A 16 HIS HD2 . 31210 1 88 . 1 . 1 16 16 HIS HE1 H 1 8.690 0.000 . 1 . . . . A 16 HIS HE1 . 31210 1 89 . 1 . 1 17 17 ASN H H 1 8.852 0.000 . 1 . . . . A 17 ASN H . 31210 1 90 . 1 . 1 17 17 ASN HA H 1 4.350 0.001 . 1 . . . . A 17 ASN HA . 31210 1 91 . 1 . 1 17 17 ASN HB2 H 1 2.956 0.000 . 2 . . . . A 17 ASN HB2 . 31210 1 92 . 1 . 1 17 17 ASN HB3 H 1 2.859 0.000 . 2 . . . . A 17 ASN HB3 . 31210 1 93 . 1 . 1 17 17 ASN HD21 H 1 6.920 0.000 . 2 . . . . A 17 ASN HD21 . 31210 1 94 . 1 . 1 17 17 ASN HD22 H 1 7.664 0.000 . 2 . . . . A 17 ASN HD22 . 31210 1 95 . 1 . 1 18 18 HIS H H 1 8.192 0.000 . 1 . . . . A 18 HIS H . 31210 1 96 . 1 . 1 18 18 HIS HA H 1 4.324 0.000 . 1 . . . . A 18 HIS HA . 31210 1 97 . 1 . 1 18 18 HIS HB2 H 1 3.605 0.001 . 2 . . . . A 18 HIS HB2 . 31210 1 98 . 1 . 1 18 18 HIS HB3 H 1 3.214 0.000 . 2 . . . . A 18 HIS HB3 . 31210 1 99 . 1 . 1 18 18 HIS HD2 H 1 6.656 0.000 . 1 . . . . A 18 HIS HD2 . 31210 1 100 . 1 . 1 18 18 HIS HE1 H 1 8.106 0.000 . 1 . . . . A 18 HIS HE1 . 31210 1 101 . 1 . 1 19 19 CYS H H 1 8.484 0.000 . 1 . . . . A 19 CYS H . 31210 1 102 . 1 . 1 19 19 CYS HA H 1 3.729 0.001 . 1 . . . . A 19 CYS HA . 31210 1 103 . 1 . 1 19 19 CYS HB2 H 1 2.285 0.002 . 2 . . . . A 19 CYS HB2 . 31210 1 104 . 1 . 1 19 19 CYS HB3 H 1 2.152 0.001 . 2 . . . . A 19 CYS HB3 . 31210 1 105 . 1 . 1 20 20 LYS H H 1 7.707 0.000 . 1 . . . . A 20 LYS H . 31210 1 106 . 1 . 1 20 20 LYS HA H 1 3.855 0.001 . 1 . . . . A 20 LYS HA . 31210 1 107 . 1 . 1 20 20 LYS HB2 H 1 1.590 0.001 . 2 . . . . A 20 LYS HB2 . 31210 1 108 . 1 . 1 20 20 LYS HB3 H 1 1.590 0.001 . 2 . . . . A 20 LYS HB3 . 31210 1 109 . 1 . 1 20 20 LYS HG2 H 1 1.234 0.000 . 2 . . . . A 20 LYS HG2 . 31210 1 110 . 1 . 1 20 20 LYS HG3 H 1 1.234 0.000 . 2 . . . . A 20 LYS HG3 . 31210 1 111 . 1 . 1 20 20 LYS HD2 H 1 1.504 0.005 . 2 . . . . A 20 LYS HD2 . 31210 1 112 . 1 . 1 20 20 LYS HD3 H 1 1.504 0.005 . 2 . . . . A 20 LYS HD3 . 31210 1 113 . 1 . 1 20 20 LYS HE2 H 1 3.008 0.002 . 2 . . . . A 20 LYS HE2 . 31210 1 114 . 1 . 1 20 20 LYS HE3 H 1 3.008 0.002 . 2 . . . . A 20 LYS HE3 . 31210 1 115 . 1 . 1 21 21 SER H H 1 7.234 0.001 . 1 . . . . A 21 SER H . 31210 1 116 . 1 . 1 21 21 SER HA H 1 4.373 0.001 . 1 . . . . A 21 SER HA . 31210 1 117 . 1 . 1 21 21 SER HB2 H 1 4.023 0.001 . 2 . . . . A 21 SER HB2 . 31210 1 118 . 1 . 1 21 21 SER HB3 H 1 3.887 0.002 . 2 . . . . A 21 SER HB3 . 31210 1 119 . 1 . 1 22 22 ILE H H 1 7.561 0.001 . 1 . . . . A 22 ILE H . 31210 1 120 . 1 . 1 22 22 ILE HA H 1 4.363 0.003 . 1 . . . . A 22 ILE HA . 31210 1 121 . 1 . 1 22 22 ILE HB H 1 2.014 0.003 . 1 . . . . A 22 ILE HB . 31210 1 122 . 1 . 1 22 22 ILE HG12 H 1 1.370 0.003 . 2 . . . . A 22 ILE HG12 . 31210 1 123 . 1 . 1 22 22 ILE HG13 H 1 0.773 0.002 . 2 . . . . A 22 ILE HG13 . 31210 1 124 . 1 . 1 22 22 ILE HG21 H 1 0.846 0.002 . 1 . . . . A 22 ILE HG21 . 31210 1 125 . 1 . 1 22 22 ILE HG22 H 1 0.846 0.002 . 1 . . . . A 22 ILE HG22 . 31210 1 126 . 1 . 1 22 22 ILE HG23 H 1 0.846 0.002 . 1 . . . . A 22 ILE HG23 . 31210 1 127 . 1 . 1 22 22 ILE HD11 H 1 0.501 0.001 . 1 . . . . A 22 ILE HD11 . 31210 1 128 . 1 . 1 22 22 ILE HD12 H 1 0.501 0.001 . 1 . . . . A 22 ILE HD12 . 31210 1 129 . 1 . 1 22 22 ILE HD13 H 1 0.501 0.001 . 1 . . . . A 22 ILE HD13 . 31210 1 130 . 1 . 1 23 23 PRO HA H 1 4.519 0.002 . 1 . . . . A 23 PRO HA . 31210 1 131 . 1 . 1 23 23 PRO HB2 H 1 2.299 0.001 . 2 . . . . A 23 PRO HB2 . 31210 1 132 . 1 . 1 23 23 PRO HB3 H 1 1.727 0.001 . 2 . . . . A 23 PRO HB3 . 31210 1 133 . 1 . 1 23 23 PRO HG2 H 1 2.088 0.002 . 2 . . . . A 23 PRO HG2 . 31210 1 134 . 1 . 1 23 23 PRO HG3 H 1 1.975 0.003 . 2 . . . . A 23 PRO HG3 . 31210 1 135 . 1 . 1 23 23 PRO HD2 H 1 3.973 0.001 . 2 . . . . A 23 PRO HD2 . 31210 1 136 . 1 . 1 23 23 PRO HD3 H 1 3.606 0.000 . 2 . . . . A 23 PRO HD3 . 31210 1 137 . 1 . 1 24 24 DPR HA H 1 4.404 0.001 . 1 . . . . A 24 DPR HA . 31210 1 138 . 1 . 1 24 24 DPR HB2 H 1 2.088 0.001 . 2 . . . . A 24 DPR HB2 . 31210 1 139 . 1 . 1 24 24 DPR HB3 H 1 2.009 0.000 . 2 . . . . A 24 DPR HB3 . 31210 1 140 . 1 . 1 24 24 DPR HD2 H 1 4.008 0.001 . 2 . . . . A 24 DPR HD2 . 31210 1 141 . 1 . 1 24 24 DPR HD3 H 1 3.537 0.001 . 2 . . . . A 24 DPR HD3 . 31210 1 142 . 1 . 1 24 24 DPR HG2 H 1 2.006 0.001 . 2 . . . . A 24 DPR HG2 . 31210 1 143 . 1 . 1 24 24 DPR HG3 H 1 1.699 0.000 . 2 . . . . A 24 DPR HG3 . 31210 1 144 . 1 . 1 25 25 TYR H H 1 7.595 0.001 . 1 . . . . A 25 TYR H . 31210 1 145 . 1 . 1 25 25 TYR HA H 1 4.853 0.000 . 1 . . . . A 25 TYR HA . 31210 1 146 . 1 . 1 25 25 TYR HB2 H 1 3.203 0.001 . 2 . . . . A 25 TYR HB2 . 31210 1 147 . 1 . 1 25 25 TYR HB3 H 1 2.592 0.001 . 2 . . . . A 25 TYR HB3 . 31210 1 148 . 1 . 1 25 25 TYR HD1 H 1 6.982 0.001 . 3 . . . . A 25 TYR HD1 . 31210 1 149 . 1 . 1 25 25 TYR HD2 H 1 6.982 0.001 . 3 . . . . A 25 TYR HD2 . 31210 1 150 . 1 . 1 25 25 TYR HE1 H 1 6.680 0.000 . 3 . . . . A 25 TYR HE1 . 31210 1 151 . 1 . 1 25 25 TYR HE2 H 1 6.680 0.000 . 3 . . . . A 25 TYR HE2 . 31210 1 152 . 1 . 1 26 26 LYS H H 1 9.271 0.001 . 1 . . . . A 26 LYS H . 31210 1 153 . 1 . 1 26 26 LYS HA H 1 4.450 0.000 . 1 . . . . A 26 LYS HA . 31210 1 154 . 1 . 1 26 26 LYS HB2 H 1 1.816 0.000 . 2 . . . . A 26 LYS HB2 . 31210 1 155 . 1 . 1 26 26 LYS HB3 H 1 1.716 0.000 . 2 . . . . A 26 LYS HB3 . 31210 1 156 . 1 . 1 26 26 LYS HG2 H 1 1.418 0.001 . 2 . . . . A 26 LYS HG2 . 31210 1 157 . 1 . 1 26 26 LYS HG3 H 1 1.418 0.001 . 2 . . . . A 26 LYS HG3 . 31210 1 158 . 1 . 1 26 26 LYS HD2 H 1 1.760 0.000 . 2 . . . . A 26 LYS HD2 . 31210 1 159 . 1 . 1 26 26 LYS HD3 H 1 1.760 0.000 . 2 . . . . A 26 LYS HD3 . 31210 1 160 . 1 . 1 26 26 LYS HE2 H 1 3.052 0.002 . 2 . . . . A 26 LYS HE2 . 31210 1 161 . 1 . 1 26 26 LYS HE3 H 1 3.052 0.002 . 2 . . . . A 26 LYS HE3 . 31210 1 162 . 1 . 1 27 27 GLY H H 1 7.188 0.000 . 1 . . . . A 27 GLY H . 31210 1 163 . 1 . 1 27 27 GLY HA2 H 1 3.288 0.001 . 2 . . . . A 27 GLY HA2 . 31210 1 164 . 1 . 1 28 28 GLY H H 1 7.932 0.001 . 1 . . . . A 28 GLY H . 31210 1 165 . 1 . 1 28 28 GLY HA2 H 1 4.304 0.001 . 2 . . . . A 28 GLY HA2 . 31210 1 166 . 1 . 1 29 29 TYR H H 1 8.481 0.000 . 1 . . . . A 29 TYR H . 31210 1 167 . 1 . 1 29 29 TYR HA H 1 4.844 0.002 . 1 . . . . A 29 TYR HA . 31210 1 168 . 1 . 1 29 29 TYR HB2 H 1 3.243 0.003 . 2 . . . . A 29 TYR HB2 . 31210 1 169 . 1 . 1 29 29 TYR HB3 H 1 3.107 0.001 . 2 . . . . A 29 TYR HB3 . 31210 1 170 . 1 . 1 29 29 TYR HD1 H 1 7.047 0.001 . 3 . . . . A 29 TYR HD1 . 31210 1 171 . 1 . 1 29 29 TYR HD2 H 1 7.047 0.001 . 3 . . . . A 29 TYR HD2 . 31210 1 172 . 1 . 1 29 29 TYR HE1 H 1 6.690 0.000 . 3 . . . . A 29 TYR HE1 . 31210 1 173 . 1 . 1 29 29 TYR HE2 H 1 6.690 0.000 . 3 . . . . A 29 TYR HE2 . 31210 1 174 . 1 . 1 30 30 CYS H H 1 8.588 0.002 . 1 . . . . A 30 CYS H . 31210 1 175 . 1 . 1 30 30 CYS HA H 1 5.543 0.002 . 1 . . . . A 30 CYS HA . 31210 1 176 . 1 . 1 30 30 CYS HB2 H 1 2.846 0.002 . 2 . . . . A 30 CYS HB2 . 31210 1 177 . 1 . 1 30 30 CYS HB3 H 1 2.547 0.001 . 2 . . . . A 30 CYS HB3 . 31210 1 178 . 1 . 1 31 31 ALA H H 1 9.896 0.000 . 1 . . . . A 31 ALA H . 31210 1 179 . 1 . 1 31 31 ALA HA H 1 4.859 0.000 . 1 . . . . A 31 ALA HA . 31210 1 180 . 1 . 1 31 31 ALA HB1 H 1 1.445 0.000 . 1 . . . . A 31 ALA HB1 . 31210 1 181 . 1 . 1 31 31 ALA HB2 H 1 1.445 0.000 . 1 . . . . A 31 ALA HB2 . 31210 1 182 . 1 . 1 31 31 ALA HB3 H 1 1.445 0.000 . 1 . . . . A 31 ALA HB3 . 31210 1 183 . 1 . 1 32 32 LYS H H 1 9.082 0.001 . 1 . . . . A 32 LYS H . 31210 1 184 . 1 . 1 32 32 LYS HA H 1 4.082 0.001 . 1 . . . . A 32 LYS HA . 31210 1 185 . 1 . 1 32 32 LYS HB2 H 1 2.020 0.000 . 2 . . . . A 32 LYS HB2 . 31210 1 186 . 1 . 1 32 32 LYS HB3 H 1 1.971 0.001 . 2 . . . . A 32 LYS HB3 . 31210 1 187 . 1 . 1 32 32 LYS HG2 H 1 1.476 0.000 . 2 . . . . A 32 LYS HG2 . 31210 1 188 . 1 . 1 32 32 LYS HG3 H 1 1.429 0.002 . 2 . . . . A 32 LYS HG3 . 31210 1 189 . 1 . 1 32 32 LYS HD2 H 1 1.724 0.000 . 2 . . . . A 32 LYS HD2 . 31210 1 190 . 1 . 1 32 32 LYS HD3 H 1 1.724 0.000 . 2 . . . . A 32 LYS HD3 . 31210 1 191 . 1 . 1 32 32 LYS HE2 H 1 3.012 0.003 . 2 . . . . A 32 LYS HE2 . 31210 1 192 . 1 . 1 32 32 LYS HE3 H 1 3.012 0.003 . 2 . . . . A 32 LYS HE3 . 31210 1 193 . 1 . 1 33 33 DPR HA H 1 4.522 0.001 . 1 . . . . A 33 DPR HA . 31210 1 194 . 1 . 1 33 33 DPR HB2 H 1 2.332 0.002 . 2 . . . . A 33 DPR HB2 . 31210 1 195 . 1 . 1 33 33 DPR HB3 H 1 1.781 0.000 . 2 . . . . A 33 DPR HB3 . 31210 1 196 . 1 . 1 33 33 DPR HD2 H 1 3.896 0.001 . 2 . . . . A 33 DPR HD2 . 31210 1 197 . 1 . 1 33 33 DPR HD3 H 1 3.766 0.002 . 2 . . . . A 33 DPR HD3 . 31210 1 198 . 1 . 1 33 33 DPR HG2 H 1 2.015 0.002 . 2 . . . . A 33 DPR HG2 . 31210 1 199 . 1 . 1 33 33 DPR HG3 H 1 2.015 0.002 . 2 . . . . A 33 DPR HG3 . 31210 1 200 . 1 . 1 34 34 GLY H H 1 7.172 0.001 . 1 . . . . A 34 GLY H . 31210 1 201 . 1 . 1 34 34 GLY HA2 H 1 3.188 0.000 . 2 . . . . A 34 GLY HA2 . 31210 1 202 . 1 . 1 35 35 PHE H H 1 7.470 0.001 . 1 . . . . A 35 PHE H . 31210 1 203 . 1 . 1 35 35 PHE HA H 1 4.466 0.000 . 1 . . . . A 35 PHE HA . 31210 1 204 . 1 . 1 35 35 PHE HB2 H 1 3.342 0.002 . 2 . . . . A 35 PHE HB2 . 31210 1 205 . 1 . 1 35 35 PHE HB3 H 1 2.869 0.001 . 2 . . . . A 35 PHE HB3 . 31210 1 206 . 1 . 1 35 35 PHE HD1 H 1 7.359 0.000 . 3 . . . . A 35 PHE HD1 . 31210 1 207 . 1 . 1 35 35 PHE HD2 H 1 7.359 0.000 . 3 . . . . A 35 PHE HD2 . 31210 1 208 . 1 . 1 36 36 VAL H H 1 8.204 0.001 . 1 . . . . A 36 VAL H . 31210 1 209 . 1 . 1 36 36 VAL HA H 1 4.482 0.001 . 1 . . . . A 36 VAL HA . 31210 1 210 . 1 . 1 36 36 VAL HB H 1 1.713 0.001 . 1 . . . . A 36 VAL HB . 31210 1 211 . 1 . 1 36 36 VAL HG11 H 1 0.835 0.001 . 2 . . . . A 36 VAL HG11 . 31210 1 212 . 1 . 1 36 36 VAL HG12 H 1 0.835 0.001 . 2 . . . . A 36 VAL HG12 . 31210 1 213 . 1 . 1 36 36 VAL HG13 H 1 0.835 0.001 . 2 . . . . A 36 VAL HG13 . 31210 1 214 . 1 . 1 36 36 VAL HG21 H 1 0.974 0.000 . 2 . . . . A 36 VAL HG21 . 31210 1 215 . 1 . 1 36 36 VAL HG22 H 1 0.974 0.000 . 2 . . . . A 36 VAL HG22 . 31210 1 216 . 1 . 1 36 36 VAL HG23 H 1 0.974 0.000 . 2 . . . . A 36 VAL HG23 . 31210 1 217 . 1 . 1 37 37 CYS H H 1 8.916 0.001 . 1 . . . . A 37 CYS H . 31210 1 218 . 1 . 1 37 37 CYS HA H 1 5.093 0.000 . 1 . . . . A 37 CYS HA . 31210 1 219 . 1 . 1 37 37 CYS HB2 H 1 3.263 0.002 . 2 . . . . A 37 CYS HB2 . 31210 1 220 . 1 . 1 37 37 CYS HB3 H 1 2.662 0.001 . 2 . . . . A 37 CYS HB3 . 31210 1 221 . 1 . 1 38 38 LYS H H 1 9.069 0.001 . 1 . . . . A 38 LYS H . 31210 1 222 . 1 . 1 38 38 LYS HA H 1 4.342 0.001 . 1 . . . . A 38 LYS HA . 31210 1 223 . 1 . 1 38 38 LYS HB2 H 1 1.592 0.003 . 2 . . . . A 38 LYS HB2 . 31210 1 224 . 1 . 1 38 38 LYS HB3 H 1 1.592 0.003 . 2 . . . . A 38 LYS HB3 . 31210 1 225 . 1 . 1 38 38 LYS HG2 H 1 1.237 0.000 . 2 . . . . A 38 LYS HG2 . 31210 1 226 . 1 . 1 38 38 LYS HG3 H 1 1.156 0.004 . 2 . . . . A 38 LYS HG3 . 31210 1 227 . 1 . 1 38 38 LYS HD2 H 1 1.592 0.000 . 2 . . . . A 38 LYS HD2 . 31210 1 228 . 1 . 1 38 38 LYS HD3 H 1 1.592 0.000 . 2 . . . . A 38 LYS HD3 . 31210 1 229 . 1 . 1 38 38 LYS HE2 H 1 3.005 0.001 . 2 . . . . A 38 LYS HE2 . 31210 1 230 . 1 . 1 38 38 LYS HE3 H 1 3.005 0.001 . 2 . . . . A 38 LYS HE3 . 31210 1 231 . 1 . 1 39 39 CYS H H 1 8.149 0.001 . 1 . . . . A 39 CYS H . 31210 1 232 . 1 . 1 39 39 CYS HA H 1 5.317 0.001 . 1 . . . . A 39 CYS HA . 31210 1 233 . 1 . 1 39 39 CYS HB2 H 1 2.075 0.002 . 2 . . . . A 39 CYS HB2 . 31210 1 234 . 1 . 1 39 39 CYS HB3 H 1 1.505 0.002 . 2 . . . . A 39 CYS HB3 . 31210 1 235 . 1 . 1 40 40 TYR H H 1 8.242 0.001 . 1 . . . . A 40 TYR H . 31210 1 236 . 1 . 1 40 40 TYR HA H 1 5.024 0.001 . 1 . . . . A 40 TYR HA . 31210 1 237 . 1 . 1 40 40 TYR HB2 H 1 3.223 0.002 . 2 . . . . A 40 TYR HB2 . 31210 1 238 . 1 . 1 40 40 TYR HB3 H 1 2.902 0.002 . 2 . . . . A 40 TYR HB3 . 31210 1 239 . 1 . 1 40 40 TYR HD1 H 1 7.031 0.000 . 3 . . . . A 40 TYR HD1 . 31210 1 240 . 1 . 1 40 40 TYR HD2 H 1 7.031 0.000 . 3 . . . . A 40 TYR HD2 . 31210 1 241 . 1 . 1 40 40 TYR HE1 H 1 6.694 0.000 . 3 . . . . A 40 TYR HE1 . 31210 1 242 . 1 . 1 40 40 TYR HE2 H 1 6.694 0.000 . 3 . . . . A 40 TYR HE2 . 31210 1 243 . 1 . 1 41 41 NH2 HN1 H 1 7.795 0.000 . 2 . . . . A 41 NH2 HN1 . 31210 1 244 . 1 . 1 41 41 NH2 HN2 H 1 8.224 0.000 . 2 . . . . A 41 NH2 HN2 . 31210 1 stop_ save_