data_31209 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31209 _Entry.Title ; Backbone Modification in the Fungal Defensin Plectasin: Calpha-methyl-residues in the helix ; _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. . . 31209 2 J. Song J. . . . 31209 3 A. Gulewicz A. J. . . 31209 4 Y. Di Y. P. . . 31209 5 W. Horne W. S. . . 31209 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 31209 antibiotic . 31209 defensin . 31209 'plectasin derivative' . 31209 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31209 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 245 31209 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 . 31209 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9E3X 'BMRB Entry Tracking System' 31209 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31209 _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. . . 31209 1 2 J. Song J. . . . 31209 1 3 A. Gulewicz A. J. . . 31209 1 4 Y. Di Y. P. . . 31209 1 5 W. Horne W. S. . . 31209 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31209 _Assembly.ID 1 _Assembly.Name 'Fungal defensin plectasin' _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 . . . . . . 31209 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 . . . . . . . . . . . . 31209 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 31209 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 31209 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31209 _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 ; GFGCNGPWNEDDXRCHXHCX SIKGYKGGYCAKGGFVCKCY 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 4421.121 _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 . 31209 1 2 . PHE . 31209 1 3 . GLY . 31209 1 4 . CYS . 31209 1 5 . ASN . 31209 1 6 . GLY . 31209 1 7 . PRO . 31209 1 8 . TRP . 31209 1 9 . ASN . 31209 1 10 . GLU . 31209 1 11 . ASP . 31209 1 12 . ASP . 31209 1 13 . 2ML . 31209 1 14 . ARG . 31209 1 15 . CYS . 31209 1 16 . HIS . 31209 1 17 . AIB . 31209 1 18 . HIS . 31209 1 19 . CYS . 31209 1 20 . A1BEB . 31209 1 21 . SER . 31209 1 22 . ILE . 31209 1 23 . LYS . 31209 1 24 . GLY . 31209 1 25 . TYR . 31209 1 26 . LYS . 31209 1 27 . GLY . 31209 1 28 . GLY . 31209 1 29 . TYR . 31209 1 30 . CYS . 31209 1 31 . ALA . 31209 1 32 . LYS . 31209 1 33 . GLY . 31209 1 34 . GLY . 31209 1 35 . PHE . 31209 1 36 . VAL . 31209 1 37 . CYS . 31209 1 38 . LYS . 31209 1 39 . CYS . 31209 1 40 . TYR . 31209 1 41 . NH2 . 31209 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 31209 1 . PHE 2 2 31209 1 . GLY 3 3 31209 1 . CYS 4 4 31209 1 . ASN 5 5 31209 1 . GLY 6 6 31209 1 . PRO 7 7 31209 1 . TRP 8 8 31209 1 . ASN 9 9 31209 1 . GLU 10 10 31209 1 . ASP 11 11 31209 1 . ASP 12 12 31209 1 . 2ML 13 13 31209 1 . ARG 14 14 31209 1 . CYS 15 15 31209 1 . HIS 16 16 31209 1 . AIB 17 17 31209 1 . HIS 18 18 31209 1 . CYS 19 19 31209 1 . A1BEB 20 20 31209 1 . SER 21 21 31209 1 . ILE 22 22 31209 1 . LYS 23 23 31209 1 . GLY 24 24 31209 1 . TYR 25 25 31209 1 . LYS 26 26 31209 1 . GLY 27 27 31209 1 . GLY 28 28 31209 1 . TYR 29 29 31209 1 . CYS 30 30 31209 1 . ALA 31 31 31209 1 . LYS 32 32 31209 1 . GLY 33 33 31209 1 . GLY 34 34 31209 1 . PHE 35 35 31209 1 . VAL 36 36 31209 1 . CYS 37 37 31209 1 . LYS 38 38 31209 1 . CYS 39 39 31209 1 . TYR 40 40 31209 1 . NH2 41 41 31209 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 31209 _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 . . . . . . . . . . . . . 31209 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 31209 _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' . . . . . . . . . . . . . . . . 31209 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2ML _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2ML _Chem_comp.Entry_ID 31209 _Chem_comp.ID 2ML _Chem_comp.Provenance PDB _Chem_comp.Name 2-METHYLLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 2ML _Chem_comp.PDB_code 2ML _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 L _Chem_comp.Three_letter_code 2ML _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/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 LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1I1L _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 ARSWQPLPYROOBG-ZETCQYMHSA-N InChIKey InChI 1.03 31209 2ML CC(C)CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31209 2ML CC(C)C[C@@](C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31209 2ML CC(C)C[C@](C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31209 2ML CC(C)C[C](C)(N)C(O)=O SMILES CACTVS 3.341 31209 2ML InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1 InChI InChI 1.03 31209 2ML O=C(O)C(N)(C)CC(C)C SMILES ACDLabs 10.04 31209 2ML 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-amino-2,4-dimethyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31209 2ML 2-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 31209 2ML 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 . . . . 62.711 . 3.928 . 14.133 . 1.550 0.751 -0.490 1 . 31209 2ML CA CA CA CA . C . . S 0 . . . 1 N N . . . . 64.153 . 3.798 . 14.429 . 0.591 -0.351 -0.643 2 . 31209 2ML CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 64.820 . 4.719 . 13.395 . 0.247 -0.922 0.732 3 . 31209 2ML CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 N N . . . . 64.595 . 2.355 . 14.144 . 1.211 -1.448 -1.511 4 . 31209 2ML CG CG CG CG . C . . N 0 . . . 1 N N . . . . 64.836 . 6.239 . 13.583 . -0.282 0.196 1.631 5 . 31209 2ML CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 65.874 . 6.840 . 12.632 . -1.145 -0.406 2.742 6 . 31209 2ML CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 63.432 . 6.844 . 13.365 . 0.894 0.951 2.253 7 . 31209 2ML C C C C . C . . N 0 . . . 1 N N . . . . 64.523 . 4.197 . 15.869 . -0.662 0.161 -1.303 8 . 31209 2ML O O O O . O . . N 0 . . . 1 N N . . . . 65.545 . 3.684 . 16.370 . -1.727 -0.353 -1.057 9 . 31209 2ML OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 63.787 . 5.002 . 16.485 . -0.596 1.190 -2.162 10 . 31209 2ML H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 62.268 . 3.316 . 14.819 . 2.234 0.448 0.186 11 . 31209 2ML H H H H . H . . N 0 . . . 1 N N . . . . 62.459 . 3.727 . 13.165 . 1.045 1.517 -0.069 12 . 31209 2ML HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 N N . . . . 65.872 . 4.377 . 13.255 . 1.141 -1.355 1.180 13 . 31209 2ML HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 N N . . . . 64.373 . 4.498 . 12.397 . -0.515 -1.694 0.625 14 . 31209 2ML HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 N N . . . . 65.683 . 2.256 . 14.367 . 0.535 -2.302 -1.554 15 . 31209 2ML HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 N N . . . . 63.979 . 1.606 . 14.695 . 1.378 -1.065 -2.517 16 . 31209 2ML HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 N N . . . . 64.343 . 2.031 . 13.107 . 2.162 -1.759 -1.078 17 . 31209 2ML HG HG HG HG . H . . N 0 . . . 1 N N . . . . 65.122 . 6.485 . 14.632 . -0.883 0.885 1.038 18 . 31209 2ML HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 65.885 . 7.946 . 12.768 . -1.522 0.390 3.382 19 . 31209 2ML HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 66.883 . 6.383 . 12.758 . -1.983 -0.944 2.299 20 . 31209 2ML HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 65.703 . 6.543 . 11.571 . -0.543 -1.095 3.335 21 . 31209 2ML HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 63.443 . 7.950 . 13.501 . 1.436 0.288 2.927 22 . 31209 2ML HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 63.012 . 6.558 . 12.372 . 1.564 1.293 1.463 23 . 31209 2ML HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 62.670 . 6.358 . 14.018 . 0.521 1.810 2.810 24 . 31209 2ML HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 64.015 . 5.248 . 17.373 . -1.401 1.519 -2.586 25 . 31209 2ML 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 . 31209 2ML 2 . SING N H2 N N 2 . 31209 2ML 3 . SING N H N N 3 . 31209 2ML 4 . SING CA CB1 N N 4 . 31209 2ML 5 . SING CA CB2 N N 5 . 31209 2ML 6 . SING CA C N N 6 . 31209 2ML 7 . SING CB1 CG N N 7 . 31209 2ML 8 . SING CB1 HB11 N N 8 . 31209 2ML 9 . SING CB1 HB12 N N 9 . 31209 2ML 10 . SING CB2 HB21 N N 10 . 31209 2ML 11 . SING CB2 HB22 N N 11 . 31209 2ML 12 . SING CB2 HB23 N N 12 . 31209 2ML 13 . SING CG CD1 N N 13 . 31209 2ML 14 . SING CG CD2 N N 14 . 31209 2ML 15 . SING CG HG N N 15 . 31209 2ML 16 . SING CD1 HD11 N N 16 . 31209 2ML 17 . SING CD1 HD12 N N 17 . 31209 2ML 18 . SING CD1 HD13 N N 18 . 31209 2ML 19 . SING CD2 HD21 N N 19 . 31209 2ML 20 . SING CD2 HD22 N N 20 . 31209 2ML 21 . SING CD2 HD23 N N 21 . 31209 2ML 22 . DOUB C O N N 22 . 31209 2ML 23 . SING C OXT N N 23 . 31209 2ML 24 . SING OXT HXT N N 24 . 31209 2ML stop_ save_ save_chem_comp_A1BEB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1BEB _Chem_comp.Entry_ID 31209 _Chem_comp.ID A1BEB _Chem_comp.Provenance . _Chem_comp.Name 2-Methyllysine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1BEB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C7 H16 N2 O2' _Chem_comp.Formula_weight 160.214 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 . . . . . no . . . . . . . . . . . . . . 26 . 31209 A1BEB CA . CA . . C . . S . . . . . no . . . . . . . . . . . . . . 27 . 31209 A1BEB C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 28 . 31209 A1BEB O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 29 . 31209 A1BEB CB . CB . . C . . N . . . . . no . . . . . . . . . . . . . . 30 . 31209 A1BEB CB2 . CB2 . . C . . N . . . . . no . . . . . . . . . . . . . . 31 . 31209 A1BEB CG . CG . . C . . N . . . . . no . . . . . . . . . . . . . . 32 . 31209 A1BEB CD . CD . . C . . N . . . . . no . . . . . . . . . . . . . . 33 . 31209 A1BEB CE . CE . . C . . N . . . . . no . . . . . . . . . . . . . . 34 . 31209 A1BEB NZ . NZ . . N . . N . . . . . no . . . . . . . . . . . . . . 35 . 31209 A1BEB OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 36 . 31209 A1BEB H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 37 . 31209 A1BEB H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 38 . 31209 A1BEB HB2 . HB2 . . H . . N . . . . . no . . . . . . . . . . . . . . 39 . 31209 A1BEB HB3 . HB3 . . H . . N . . . . . no . . . . . . . . . . . . . . 40 . 31209 A1BEB HB23 . HB23 . . H . . N . . . . . no . . . . . . . . . . . . . . 41 . 31209 A1BEB HB21 . HB21 . . H . . N . . . . . no . . . . . . . . . . . . . . 42 . 31209 A1BEB HB22 . HB22 . . H . . N . . . . . no . . . . . . . . . . . . . . 43 . 31209 A1BEB HG3 . HG3 . . H . . N . . . . . no . . . . . . . . . . . . . . 44 . 31209 A1BEB HG2 . HG2 . . H . . N . . . . . no . . . . . . . . . . . . . . 45 . 31209 A1BEB HD3 . HD3 . . H . . N . . . . . no . . . . . . . . . . . . . . 46 . 31209 A1BEB H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 47 . 31209 A1BEB HE3 . HE3 . . H . . N . . . . . no . . . . . . . . . . . . . . 48 . 31209 A1BEB HE2 . HE2 . . H . . N . . . . . no . . . . . . . . . . . . . . 49 . 31209 A1BEB HZ1 . HZ1 . . H . . N . . . . . no . . . . . . . . . . . . . . 50 . 31209 A1BEB HZ2 . HZ2 . . H . . N . . . . . no . . . . . . . . . . . . . . 51 . 31209 A1BEB HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 52 . 31209 A1BEB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 25 . 31209 A1BEB 2 . SING C CA no N 26 . 31209 A1BEB 3 . SING N CA no N 27 . 31209 A1BEB 4 . SING CA CB2 no N 28 . 31209 A1BEB 5 . SING CA CB no N 29 . 31209 A1BEB 6 . SING CB CG no N 30 . 31209 A1BEB 7 . SING CG CD no N 31 . 31209 A1BEB 8 . SING NZ CE no N 32 . 31209 A1BEB 9 . SING CD CE no N 33 . 31209 A1BEB 10 . SING C OXT no N 34 . 31209 A1BEB 11 . SING N H no N 35 . 31209 A1BEB 12 . SING N H2 no N 36 . 31209 A1BEB 13 . SING CB HB2 no N 37 . 31209 A1BEB 14 . SING CB HB3 no N 38 . 31209 A1BEB 15 . SING CB2 HB23 no N 39 . 31209 A1BEB 16 . SING CB2 HB21 no N 40 . 31209 A1BEB 17 . SING CB2 HB22 no N 41 . 31209 A1BEB 18 . SING CG HG3 no N 42 . 31209 A1BEB 19 . SING CG HG2 no N 43 . 31209 A1BEB 20 . SING CD HD3 no N 44 . 31209 A1BEB 21 . SING CD H1 no N 45 . 31209 A1BEB 22 . SING CE HE3 no N 46 . 31209 A1BEB 23 . SING CE HE2 no N 47 . 31209 A1BEB 24 . SING NZ HZ1 no N 48 . 31209 A1BEB 25 . SING NZ HZ2 no N 49 . 31209 A1BEB 26 . SING OXT HXT no N 50 . 31209 A1BEB stop_ save_ save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 31209 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _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 A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _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 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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AMT _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31209 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31209 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 31209 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31209 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 31209 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 31209 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 31209 AIB 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-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31209 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 31209 AIB 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 . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 31209 AIB CA CA CA CA . C . . N 0 . . . 1 N N . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 31209 AIB C C C C . C . . N 0 . . . 1 N N . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 31209 AIB O O O O1 . O . . N 0 . . . 1 N N . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 31209 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 31209 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 31209 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 N N . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 31209 AIB H H H 1HN . H . . N 0 . . . 1 N N . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 31209 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 31209 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 31209 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 N N . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 31209 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 N N . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 31209 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 N N . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 31209 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 N N . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 31209 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 N N . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 31209 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 N N . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 31209 AIB 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 . 31209 AIB 2 . SING N H N N 2 . 31209 AIB 3 . SING N H2 N N 3 . 31209 AIB 4 . SING CA C N N 4 . 31209 AIB 5 . SING CA CB1 N N 5 . 31209 AIB 6 . SING CA CB2 N N 6 . 31209 AIB 7 . DOUB C O N N 7 . 31209 AIB 8 . SING C OXT N N 8 . 31209 AIB 9 . SING OXT HO2 N N 9 . 31209 AIB 10 . SING CB1 HB11 N N 10 . 31209 AIB 11 . SING CB1 HB12 N N 11 . 31209 AIB 12 . SING CB1 HB13 N N 12 . 31209 AIB 13 . SING CB2 HB21 N N 13 . 31209 AIB 14 . SING CB2 HB22 N N 14 . 31209 AIB 15 . SING CB2 HB23 N N 15 . 31209 AIB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31209 _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 31209 NH2 N SMILES ACDLabs 10.04 31209 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31209 NH2 [NH2] SMILES CACTVS 3.341 31209 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31209 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31209 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31209 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 31209 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 . 31209 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31209 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31209 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 . 31209 NH2 2 . SING N HN2 N N 2 . 31209 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31209 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.58 mM Heterogeneous-backbone analogue of plectasin variant NZ2114: alpha-Me-Leu13, Aib17, alpha-Me-Lys20, 20 mM [U-2H] sodium acetate, 0.13 mM 4,4-dimethyl-4-silapentane-1-ammonium trifluoroacetate (DSA), 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: alpha-Me-Leu13, Aib17, alpha-Me-Lys20' 'natural abundance' . . 1 $entity_1 . . 0.58 . . mM . . . . 31209 1 2 'sodium acetate' [U-2H] . . . . . . 20 . . mM . . . . 31209 1 3 '4,4-dimethyl-4-silapentane-1-ammonium trifluoroacetate (DSA)' 'natural abundance' . . . . . . 0.13 . . mM . . . . 31209 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 31209 _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' 29 . mM 31209 1 pH 3.8 . pH* 31209 1 pressure 1 . atm 31209 1 temperature 298 . K 31209 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31209 _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' . . 31209 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31209 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31209 _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' . . 31209 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31209 2 'peak picking' . 31209 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31209 _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" . . 31209 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31209 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 31209 _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 31209 _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 . . . 31209 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 31209 _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 . . . . . . . . . . . . . . . . . 31209 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31209 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31209 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31209 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 31209 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; 4,4-dimethyl-4-silapentane-1-ammonium trifluoroacetate (DSA), a cationic analogue to DSS, was used for chemical shift referencing [DOI: 10.1021/ol035347w]. ; 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 DSA 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31209 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 31209 _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' . . . 31209 1 2 '2D 1H-1H COSY' . . . 31209 1 3 '2D DQF-COSY' . . . 31209 1 4 '2D 1H-1H NOESY' . . . 31209 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 3.640 0.000 . 2 . . . . A 1 GLY HA2 . 31209 1 2 . 1 . 1 2 2 PHE H H 1 8.596 0.000 . 1 . . . . A 2 PHE H . 31209 1 3 . 1 . 1 2 2 PHE HA H 1 3.950 0.001 . 1 . . . . A 2 PHE HA . 31209 1 4 . 1 . 1 2 2 PHE HB2 H 1 2.929 0.001 . 2 . . . . A 2 PHE HB2 . 31209 1 5 . 1 . 1 2 2 PHE HB3 H 1 2.749 0.001 . 2 . . . . A 2 PHE HB3 . 31209 1 6 . 1 . 1 2 2 PHE HD1 H 1 6.838 0.001 . 3 . . . . A 2 PHE HD1 . 31209 1 7 . 1 . 1 2 2 PHE HD2 H 1 6.838 0.001 . 3 . . . . A 2 PHE HD2 . 31209 1 8 . 1 . 1 2 2 PHE HE1 H 1 7.169 0.000 . 3 . . . . A 2 PHE HE1 . 31209 1 9 . 1 . 1 2 2 PHE HE2 H 1 7.169 0.000 . 3 . . . . A 2 PHE HE2 . 31209 1 10 . 1 . 1 3 3 GLY H H 1 8.115 0.000 . 1 . . . . A 3 GLY H . 31209 1 11 . 1 . 1 3 3 GLY HA2 H 1 3.488 0.000 . 2 . . . . A 3 GLY HA2 . 31209 1 12 . 1 . 1 4 4 CYS H H 1 7.801 0.002 . 1 . . . . A 4 CYS H . 31209 1 13 . 1 . 1 4 4 CYS HA H 1 4.720 0.002 . 1 . . . . A 4 CYS HA . 31209 1 14 . 1 . 1 4 4 CYS HB2 H 1 2.610 0.004 . 2 . . . . A 4 CYS HB2 . 31209 1 15 . 1 . 1 4 4 CYS HB3 H 1 2.382 0.002 . 2 . . . . A 4 CYS HB3 . 31209 1 16 . 1 . 1 5 5 ASN H H 1 8.048 0.001 . 1 . . . . A 5 ASN H . 31209 1 17 . 1 . 1 5 5 ASN HA H 1 5.161 0.001 . 1 . . . . A 5 ASN HA . 31209 1 18 . 1 . 1 5 5 ASN HB2 H 1 3.060 0.001 . 2 . . . . A 5 ASN HB2 . 31209 1 19 . 1 . 1 5 5 ASN HB3 H 1 2.713 0.001 . 2 . . . . A 5 ASN HB3 . 31209 1 20 . 1 . 1 5 5 ASN HD21 H 1 6.940 0.000 . 2 . . . . A 5 ASN HD21 . 31209 1 21 . 1 . 1 5 5 ASN HD22 H 1 7.414 0.000 . 2 . . . . A 5 ASN HD22 . 31209 1 22 . 1 . 1 6 6 GLY H H 1 7.290 0.002 . 1 . . . . A 6 GLY H . 31209 1 23 . 1 . 1 6 6 GLY HA2 H 1 1.675 0.002 . 2 . . . . A 6 GLY HA2 . 31209 1 24 . 1 . 1 7 7 PRO HA H 1 3.960 0.001 . 1 . . . . A 7 PRO HA . 31209 1 25 . 1 . 1 7 7 PRO HB2 H 1 1.843 0.000 . 2 . . . . A 7 PRO HB2 . 31209 1 26 . 1 . 1 7 7 PRO HB3 H 1 1.190 0.000 . 2 . . . . A 7 PRO HB3 . 31209 1 27 . 1 . 1 7 7 PRO HG2 H 1 1.771 0.002 . 2 . . . . A 7 PRO HG2 . 31209 1 28 . 1 . 1 7 7 PRO HG3 H 1 1.493 0.002 . 2 . . . . A 7 PRO HG3 . 31209 1 29 . 1 . 1 7 7 PRO HD2 H 1 3.132 0.003 . 2 . . . . A 7 PRO HD2 . 31209 1 30 . 1 . 1 7 7 PRO HD3 H 1 3.070 0.001 . 2 . . . . A 7 PRO HD3 . 31209 1 31 . 1 . 1 8 8 TRP H H 1 7.642 0.002 . 1 . . . . A 8 TRP H . 31209 1 32 . 1 . 1 8 8 TRP HA H 1 4.748 0.002 . 1 . . . . A 8 TRP HA . 31209 1 33 . 1 . 1 8 8 TRP HB2 H 1 3.466 0.002 . 2 . . . . A 8 TRP HB2 . 31209 1 34 . 1 . 1 8 8 TRP HB3 H 1 3.153 0.002 . 2 . . . . A 8 TRP HB3 . 31209 1 35 . 1 . 1 8 8 TRP HD1 H 1 7.188 0.000 . 1 . . . . A 8 TRP HD1 . 31209 1 36 . 1 . 1 8 8 TRP HE1 H 1 10.148 0.000 . 1 . . . . A 8 TRP HE1 . 31209 1 37 . 1 . 1 8 8 TRP HE3 H 1 7.683 0.000 . 1 . . . . A 8 TRP HE3 . 31209 1 38 . 1 . 1 8 8 TRP HZ2 H 1 7.551 0.000 . 1 . . . . A 8 TRP HZ2 . 31209 1 39 . 1 . 1 8 8 TRP HZ3 H 1 7.219 0.000 . 1 . . . . A 8 TRP HZ3 . 31209 1 40 . 1 . 1 8 8 TRP HH2 H 1 7.312 0.000 . 1 . . . . A 8 TRP HH2 . 31209 1 41 . 1 . 1 9 9 ASN H H 1 7.661 0.000 . 1 . . . . A 9 ASN H . 31209 1 42 . 1 . 1 9 9 ASN HA H 1 4.716 0.001 . 1 . . . . A 9 ASN HA . 31209 1 43 . 1 . 1 9 9 ASN HB2 H 1 2.784 0.000 . 2 . . . . A 9 ASN HB2 . 31209 1 44 . 1 . 1 9 9 ASN HB3 H 1 2.647 0.000 . 2 . . . . A 9 ASN HB3 . 31209 1 45 . 1 . 1 9 9 ASN HD21 H 1 6.969 0.000 . 2 . . . . A 9 ASN HD21 . 31209 1 46 . 1 . 1 9 9 ASN HD22 H 1 7.585 0.000 . 2 . . . . A 9 ASN HD22 . 31209 1 47 . 1 . 1 10 10 GLU H H 1 8.464 0.000 . 1 . . . . A 10 GLU H . 31209 1 48 . 1 . 1 10 10 GLU HA H 1 4.734 0.000 . 1 . . . . A 10 GLU HA . 31209 1 49 . 1 . 1 10 10 GLU HB2 H 1 1.962 0.002 . 2 . . . . A 10 GLU HB2 . 31209 1 50 . 1 . 1 10 10 GLU HG2 H 1 2.277 0.003 . 2 . . . . A 10 GLU HG2 . 31209 1 51 . 1 . 1 11 11 ASP H H 1 8.481 0.000 . 1 . . . . A 11 ASP H . 31209 1 52 . 1 . 1 11 11 ASP HA H 1 4.887 0.001 . 1 . . . . A 11 ASP HA . 31209 1 53 . 1 . 1 11 11 ASP HB2 H 1 2.583 0.001 . 2 . . . . A 11 ASP HB2 . 31209 1 54 . 1 . 1 12 12 ASP H H 1 8.342 0.000 . 1 . . . . A 12 ASP H . 31209 1 55 . 1 . 1 12 12 ASP HA H 1 4.242 0.002 . 1 . . . . A 12 ASP HA . 31209 1 56 . 1 . 1 12 12 ASP HB2 H 1 2.724 0.001 . 2 . . . . A 12 ASP HB2 . 31209 1 57 . 1 . 1 13 13 2ML H H 1 8.225 0.000 . 1 . . . . A 13 2ML H . 31209 1 58 . 1 . 1 13 13 2ML HB11 H 1 1.784 0.001 . 2 . . . . A 13 2ML HB11 . 31209 1 59 . 1 . 1 13 13 2ML HB12 H 1 2.059 0.000 . 2 . . . . A 13 2ML HB12 . 31209 1 60 . 1 . 1 13 13 2ML HB21 H 1 1.571 0.000 . 1 . . . . A 13 2ML HB21 . 31209 1 61 . 1 . 1 13 13 2ML HB22 H 1 1.571 0.000 . 1 . . . . A 13 2ML HB22 . 31209 1 62 . 1 . 1 13 13 2ML HB23 H 1 1.571 0.000 . 1 . . . . A 13 2ML HB23 . 31209 1 63 . 1 . 1 13 13 2ML HD11 H 1 0.830 0.000 . 2 . . . . A 13 2ML HD11 . 31209 1 64 . 1 . 1 13 13 2ML HD12 H 1 0.830 0.000 . 2 . . . . A 13 2ML HD12 . 31209 1 65 . 1 . 1 13 13 2ML HD13 H 1 0.830 0.000 . 2 . . . . A 13 2ML HD13 . 31209 1 66 . 1 . 1 13 13 2ML HD21 H 1 0.990 0.000 . 2 . . . . A 13 2ML HD21 . 31209 1 67 . 1 . 1 13 13 2ML HD22 H 1 0.990 0.000 . 2 . . . . A 13 2ML HD22 . 31209 1 68 . 1 . 1 13 13 2ML HD23 H 1 0.990 0.000 . 2 . . . . A 13 2ML HD23 . 31209 1 69 . 1 . 1 13 13 2ML HG H 1 1.707 0.001 . 1 . . . . A 13 2ML HG . 31209 1 70 . 1 . 1 14 14 ARG H H 1 7.462 0.001 . 1 . . . . A 14 ARG H . 31209 1 71 . 1 . 1 14 14 ARG HA H 1 3.993 0.002 . 1 . . . . A 14 ARG HA . 31209 1 72 . 1 . 1 14 14 ARG HB2 H 1 1.832 0.001 . 2 . . . . A 14 ARG HB2 . 31209 1 73 . 1 . 1 14 14 ARG HB3 H 1 1.802 0.000 . 2 . . . . A 14 ARG HB3 . 31209 1 74 . 1 . 1 14 14 ARG HG2 H 1 1.594 0.000 . 2 . . . . A 14 ARG HG2 . 31209 1 75 . 1 . 1 14 14 ARG HG3 H 1 1.594 0.000 . 2 . . . . A 14 ARG HG3 . 31209 1 76 . 1 . 1 14 14 ARG HD2 H 1 3.165 0.001 . 2 . . . . A 14 ARG HD2 . 31209 1 77 . 1 . 1 14 14 ARG HD3 H 1 3.165 0.001 . 2 . . . . A 14 ARG HD3 . 31209 1 78 . 1 . 1 14 14 ARG HE H 1 7.344 0.002 . 1 . . . . A 14 ARG HE . 31209 1 79 . 1 . 1 15 15 CYS H H 1 7.700 0.001 . 1 . . . . A 15 CYS H . 31209 1 80 . 1 . 1 15 15 CYS HA H 1 4.960 0.001 . 1 . . . . A 15 CYS HA . 31209 1 81 . 1 . 1 15 15 CYS HB2 H 1 3.756 0.001 . 2 . . . . A 15 CYS HB2 . 31209 1 82 . 1 . 1 15 15 CYS HB3 H 1 2.615 0.000 . 2 . . . . A 15 CYS HB3 . 31209 1 83 . 1 . 1 16 16 HIS H H 1 8.595 0.001 . 1 . . . . A 16 HIS H . 31209 1 84 . 1 . 1 16 16 HIS HA H 1 3.747 0.000 . 1 . . . . A 16 HIS HA . 31209 1 85 . 1 . 1 16 16 HIS HB2 H 1 3.484 0.000 . 2 . . . . A 16 HIS HB2 . 31209 1 86 . 1 . 1 16 16 HIS HB3 H 1 3.450 0.000 . 2 . . . . A 16 HIS HB3 . 31209 1 87 . 1 . 1 16 16 HIS HD2 H 1 7.217 0.000 . 1 . . . . A 16 HIS HD2 . 31209 1 88 . 1 . 1 16 16 HIS HE1 H 1 8.329 0.000 . 1 . . . . A 16 HIS HE1 . 31209 1 89 . 1 . 1 17 17 AIB H H 1 8.186 0.001 . 1 . . . . A 17 AIB H . 31209 1 90 . 1 . 1 17 17 AIB HB11 H 1 1.417 0.000 . 2 . . . . A 17 AIB HB11 . 31209 1 91 . 1 . 1 17 17 AIB HB12 H 1 1.417 0.000 . 2 . . . . A 17 AIB HB12 . 31209 1 92 . 1 . 1 17 17 AIB HB13 H 1 1.417 0.000 . 2 . . . . A 17 AIB HB13 . 31209 1 93 . 1 . 1 17 17 AIB HB21 H 1 1.600 0.000 . 2 . . . . A 17 AIB HB21 . 31209 1 94 . 1 . 1 17 17 AIB HB22 H 1 1.600 0.000 . 2 . . . . A 17 AIB HB22 . 31209 1 95 . 1 . 1 17 17 AIB HB23 H 1 1.600 0.000 . 2 . . . . A 17 AIB HB23 . 31209 1 96 . 1 . 1 18 18 HIS H H 1 7.649 0.002 . 1 . . . . A 18 HIS H . 31209 1 97 . 1 . 1 18 18 HIS HA H 1 4.203 0.002 . 1 . . . . A 18 HIS HA . 31209 1 98 . 1 . 1 18 18 HIS HB2 H 1 3.500 0.001 . 2 . . . . A 18 HIS HB2 . 31209 1 99 . 1 . 1 18 18 HIS HB3 H 1 3.188 0.002 . 2 . . . . A 18 HIS HB3 . 31209 1 100 . 1 . 1 18 18 HIS HD2 H 1 6.665 0.000 . 1 . . . . A 18 HIS HD2 . 31209 1 101 . 1 . 1 18 18 HIS HE1 H 1 8.119 0.000 . 1 . . . . A 18 HIS HE1 . 31209 1 102 . 1 . 1 19 19 CYS H H 1 8.379 0.000 . 1 . . . . A 19 CYS H . 31209 1 103 . 1 . 1 19 19 CYS HA H 1 3.604 0.003 . 1 . . . . A 19 CYS HA . 31209 1 104 . 1 . 1 19 19 CYS HB2 H 1 2.246 0.003 . 2 . . . . A 19 CYS HB2 . 31209 1 105 . 1 . 1 19 19 CYS HB3 H 1 2.089 0.002 . 2 . . . . A 19 CYS HB3 . 31209 1 106 . 1 . 1 20 20 A1BEB H H 1 8.035 0.001 . 1 . . . . A 20 A1BEB H . 31209 1 107 . 1 . 1 20 20 A1BEB HB2 H 1 1.148 0.001 . 2 . . . . A 20 A1BEB HB2 . 31209 1 108 . 1 . 1 20 20 A1BEB HB21 H 1 0.990 0.000 . . . . . . A 20 A1BEB HB21 . 31209 1 109 . 1 . 1 20 20 A1BEB HB22 H 1 0.990 0.000 . . . . . . A 20 A1BEB HB22 . 31209 1 110 . 1 . 1 20 20 A1BEB HB23 H 1 0.990 0.000 . . . . . . A 20 A1BEB HB23 . 31209 1 111 . 1 . 1 20 20 A1BEB HB3 H 1 1.782 0.004 . 2 . . . . A 20 A1BEB HB3 . 31209 1 112 . 1 . 1 20 20 A1BEB HD2 H 1 1.486 0.001 . . . . . . A 20 A1BEB HD2 . 31209 1 113 . 1 . 1 20 20 A1BEB HD3 H 1 1.486 0.001 . . . . . . A 20 A1BEB HD3 . 31209 1 114 . 1 . 1 20 20 A1BEB HE2 H 1 2.944 0.002 . . . . . . A 20 A1BEB HE2 . 31209 1 115 . 1 . 1 20 20 A1BEB HE3 H 1 2.944 0.002 . . . . . . A 20 A1BEB HE3 . 31209 1 116 . 1 . 1 20 20 A1BEB HG2 H 1 1.080 0.004 . 2 . . . . A 20 A1BEB HG2 . 31209 1 117 . 1 . 1 20 20 A1BEB HG3 H 1 1.282 0.001 . 2 . . . . A 20 A1BEB HG3 . 31209 1 118 . 1 . 1 21 21 SER H H 1 7.029 0.001 . 1 . . . . A 21 SER H . 31209 1 119 . 1 . 1 21 21 SER HA H 1 4.206 0.003 . 1 . . . . A 21 SER HA . 31209 1 120 . 1 . 1 21 21 SER HB2 H 1 3.977 0.003 . 2 . . . . A 21 SER HB2 . 31209 1 121 . 1 . 1 21 21 SER HB3 H 1 3.890 0.000 . 2 . . . . A 21 SER HB3 . 31209 1 122 . 1 . 1 22 22 ILE H H 1 7.791 0.001 . 1 . . . . A 22 ILE H . 31209 1 123 . 1 . 1 22 22 ILE HA H 1 3.946 0.002 . 1 . . . . A 22 ILE HA . 31209 1 124 . 1 . 1 22 22 ILE HB H 1 1.995 0.002 . 1 . . . . A 22 ILE HB . 31209 1 125 . 1 . 1 22 22 ILE HG12 H 1 1.331 0.002 . 2 . . . . A 22 ILE HG12 . 31209 1 126 . 1 . 1 22 22 ILE HG13 H 1 0.711 0.004 . 2 . . . . A 22 ILE HG13 . 31209 1 127 . 1 . 1 22 22 ILE HG21 H 1 0.769 0.000 . 1 . . . . A 22 ILE HG21 . 31209 1 128 . 1 . 1 22 22 ILE HG22 H 1 0.769 0.000 . 1 . . . . A 22 ILE HG22 . 31209 1 129 . 1 . 1 22 22 ILE HG23 H 1 0.769 0.000 . 1 . . . . A 22 ILE HG23 . 31209 1 130 . 1 . 1 22 22 ILE HD11 H 1 0.474 0.001 . 1 . . . . A 22 ILE HD11 . 31209 1 131 . 1 . 1 22 22 ILE HD12 H 1 0.474 0.001 . 1 . . . . A 22 ILE HD12 . 31209 1 132 . 1 . 1 22 22 ILE HD13 H 1 0.474 0.001 . 1 . . . . A 22 ILE HD13 . 31209 1 133 . 1 . 1 23 23 LYS H H 1 8.220 0.000 . 1 . . . . A 23 LYS H . 31209 1 134 . 1 . 1 23 23 LYS HA H 1 3.911 0.003 . 1 . . . . A 23 LYS HA . 31209 1 135 . 1 . 1 23 23 LYS HB2 H 1 1.755 0.000 . 2 . . . . A 23 LYS HB2 . 31209 1 136 . 1 . 1 23 23 LYS HB3 H 1 1.657 0.000 . 2 . . . . A 23 LYS HB3 . 31209 1 137 . 1 . 1 23 23 LYS HG2 H 1 1.453 0.000 . 2 . . . . A 23 LYS HG2 . 31209 1 138 . 1 . 1 23 23 LYS HG3 H 1 1.332 0.000 . 2 . . . . A 23 LYS HG3 . 31209 1 139 . 1 . 1 23 23 LYS HD2 H 1 1.659 0.000 . 2 . . . . A 23 LYS HD2 . 31209 1 140 . 1 . 1 23 23 LYS HD3 H 1 1.659 0.000 . 2 . . . . A 23 LYS HD3 . 31209 1 141 . 1 . 1 23 23 LYS HE2 H 1 2.963 0.001 . 2 . . . . A 23 LYS HE2 . 31209 1 142 . 1 . 1 23 23 LYS HE3 H 1 2.963 0.001 . 2 . . . . A 23 LYS HE3 . 31209 1 143 . 1 . 1 23 23 LYS HZ1 H 1 7.503 0.000 . 1 . . . . A 23 LYS HZ1 . 31209 1 144 . 1 . 1 23 23 LYS HZ2 H 1 7.503 0.000 . 1 . . . . A 23 LYS HZ2 . 31209 1 145 . 1 . 1 23 23 LYS HZ3 H 1 7.503 0.000 . 1 . . . . A 23 LYS HZ3 . 31209 1 146 . 1 . 1 24 24 GLY H H 1 8.630 0.000 . 1 . . . . A 24 GLY H . 31209 1 147 . 1 . 1 24 24 GLY HA2 H 1 3.494 0.002 . 2 . . . . A 24 GLY HA2 . 31209 1 148 . 1 . 1 25 25 TYR H H 1 7.728 0.002 . 1 . . . . A 25 TYR H . 31209 1 149 . 1 . 1 25 25 TYR HA H 1 4.852 0.002 . 1 . . . . A 25 TYR HA . 31209 1 150 . 1 . 1 25 25 TYR HB2 H 1 3.166 0.002 . 2 . . . . A 25 TYR HB2 . 31209 1 151 . 1 . 1 25 25 TYR HB3 H 1 2.770 0.001 . 2 . . . . A 25 TYR HB3 . 31209 1 152 . 1 . 1 25 25 TYR HD1 H 1 6.975 0.002 . 3 . . . . A 25 TYR HD1 . 31209 1 153 . 1 . 1 25 25 TYR HD2 H 1 6.975 0.002 . 3 . . . . A 25 TYR HD2 . 31209 1 154 . 1 . 1 25 25 TYR HE1 H 1 6.678 0.000 . 3 . . . . A 25 TYR HE1 . 31209 1 155 . 1 . 1 25 25 TYR HE2 H 1 6.678 0.000 . 3 . . . . A 25 TYR HE2 . 31209 1 156 . 1 . 1 26 26 LYS H H 1 9.624 0.000 . 1 . . . . A 26 LYS H . 31209 1 157 . 1 . 1 26 26 LYS HA H 1 4.438 0.001 . 1 . . . . A 26 LYS HA . 31209 1 158 . 1 . 1 26 26 LYS HB2 H 1 1.815 0.000 . 2 . . . . A 26 LYS HB2 . 31209 1 159 . 1 . 1 26 26 LYS HB3 H 1 1.706 0.000 . 2 . . . . A 26 LYS HB3 . 31209 1 160 . 1 . 1 26 26 LYS HG2 H 1 1.427 0.000 . 2 . . . . A 26 LYS HG2 . 31209 1 161 . 1 . 1 26 26 LYS HG3 H 1 1.427 0.000 . 2 . . . . A 26 LYS HG3 . 31209 1 162 . 1 . 1 26 26 LYS HD2 H 1 1.768 0.004 . 2 . . . . A 26 LYS HD2 . 31209 1 163 . 1 . 1 26 26 LYS HD3 H 1 1.768 0.004 . 2 . . . . A 26 LYS HD3 . 31209 1 164 . 1 . 1 26 26 LYS HE2 H 1 3.055 0.002 . 2 . . . . A 26 LYS HE2 . 31209 1 165 . 1 . 1 26 26 LYS HE3 H 1 3.055 0.002 . 2 . . . . A 26 LYS HE3 . 31209 1 166 . 1 . 1 27 27 GLY H H 1 7.247 0.001 . 1 . . . . A 27 GLY H . 31209 1 167 . 1 . 1 27 27 GLY HA2 H 1 3.472 0.000 . 2 . . . . A 27 GLY HA2 . 31209 1 168 . 1 . 1 28 28 GLY H H 1 8.352 0.000 . 1 . . . . A 28 GLY H . 31209 1 169 . 1 . 1 28 28 GLY HA2 H 1 4.160 0.002 . 2 . . . . A 28 GLY HA2 . 31209 1 170 . 1 . 1 29 29 TYR H H 1 8.469 0.001 . 1 . . . . A 29 TYR H . 31209 1 171 . 1 . 1 29 29 TYR HA H 1 4.804 0.000 . 1 . . . . A 29 TYR HA . 31209 1 172 . 1 . 1 29 29 TYR HB2 H 1 3.249 0.001 . 2 . . . . A 29 TYR HB2 . 31209 1 173 . 1 . 1 29 29 TYR HB3 H 1 3.110 0.003 . 2 . . . . A 29 TYR HB3 . 31209 1 174 . 1 . 1 29 29 TYR HD1 H 1 7.031 0.003 . 3 . . . . A 29 TYR HD1 . 31209 1 175 . 1 . 1 29 29 TYR HD2 H 1 7.031 0.003 . 3 . . . . A 29 TYR HD2 . 31209 1 176 . 1 . 1 29 29 TYR HE1 H 1 6.633 0.000 . 3 . . . . A 29 TYR HE1 . 31209 1 177 . 1 . 1 29 29 TYR HE2 H 1 6.633 0.000 . 3 . . . . A 29 TYR HE2 . 31209 1 178 . 1 . 1 30 30 CYS H H 1 8.886 0.002 . 1 . . . . A 30 CYS H . 31209 1 179 . 1 . 1 30 30 CYS HA H 1 5.496 0.001 . 1 . . . . A 30 CYS HA . 31209 1 180 . 1 . 1 30 30 CYS HB2 H 1 2.852 0.000 . 2 . . . . A 30 CYS HB2 . 31209 1 181 . 1 . 1 30 30 CYS HB3 H 1 2.646 0.001 . 2 . . . . A 30 CYS HB3 . 31209 1 182 . 1 . 1 31 31 ALA H H 1 9.393 0.001 . 1 . . . . A 31 ALA H . 31209 1 183 . 1 . 1 31 31 ALA HA H 1 4.668 0.003 . 1 . . . . A 31 ALA HA . 31209 1 184 . 1 . 1 31 31 ALA HB1 H 1 1.461 0.000 . 1 . . . . A 31 ALA HB1 . 31209 1 185 . 1 . 1 31 31 ALA HB2 H 1 1.461 0.000 . 1 . . . . A 31 ALA HB2 . 31209 1 186 . 1 . 1 31 31 ALA HB3 H 1 1.461 0.000 . 1 . . . . A 31 ALA HB3 . 31209 1 187 . 1 . 1 32 32 LYS H H 1 8.822 0.001 . 1 . . . . A 32 LYS H . 31209 1 188 . 1 . 1 32 32 LYS HA H 1 3.993 0.003 . 1 . . . . A 32 LYS HA . 31209 1 189 . 1 . 1 32 32 LYS HB2 H 1 1.949 0.002 . 2 . . . . A 32 LYS HB2 . 31209 1 190 . 1 . 1 32 32 LYS HB3 H 1 1.848 0.002 . 2 . . . . A 32 LYS HB3 . 31209 1 191 . 1 . 1 32 32 LYS HG2 H 1 1.486 0.002 . 2 . . . . A 32 LYS HG2 . 31209 1 192 . 1 . 1 32 32 LYS HG3 H 1 1.414 0.002 . 2 . . . . A 32 LYS HG3 . 31209 1 193 . 1 . 1 32 32 LYS HD2 H 1 1.705 0.001 . 2 . . . . A 32 LYS HD2 . 31209 1 194 . 1 . 1 32 32 LYS HD3 H 1 1.705 0.001 . 2 . . . . A 32 LYS HD3 . 31209 1 195 . 1 . 1 32 32 LYS HE2 H 1 2.992 0.001 . 2 . . . . A 32 LYS HE2 . 31209 1 196 . 1 . 1 32 32 LYS HE3 H 1 2.992 0.001 . 2 . . . . A 32 LYS HE3 . 31209 1 197 . 1 . 1 33 33 GLY H H 1 8.803 0.001 . 1 . . . . A 33 GLY H . 31209 1 198 . 1 . 1 33 33 GLY HA2 H 1 3.648 0.001 . 2 . . . . A 33 GLY HA2 . 31209 1 199 . 1 . 1 34 34 GLY H H 1 7.657 0.002 . 1 . . . . A 34 GLY H . 31209 1 200 . 1 . 1 34 34 GLY HA2 H 1 3.259 0.000 . 2 . . . . A 34 GLY HA2 . 31209 1 201 . 1 . 1 35 35 PHE H H 1 7.703 0.000 . 1 . . . . A 35 PHE H . 31209 1 202 . 1 . 1 35 35 PHE HA H 1 4.341 0.001 . 1 . . . . A 35 PHE HA . 31209 1 203 . 1 . 1 35 35 PHE HB2 H 1 3.322 0.002 . 2 . . . . A 35 PHE HB2 . 31209 1 204 . 1 . 1 35 35 PHE HB3 H 1 2.744 0.002 . 2 . . . . A 35 PHE HB3 . 31209 1 205 . 1 . 1 35 35 PHE HD1 H 1 7.314 0.001 . 3 . . . . A 35 PHE HD1 . 31209 1 206 . 1 . 1 35 35 PHE HD2 H 1 7.314 0.001 . 3 . . . . A 35 PHE HD2 . 31209 1 207 . 1 . 1 35 35 PHE HE1 H 1 7.370 0.000 . 3 . . . . A 35 PHE HE1 . 31209 1 208 . 1 . 1 35 35 PHE HE2 H 1 7.370 0.000 . 3 . . . . A 35 PHE HE2 . 31209 1 209 . 1 . 1 36 36 VAL H H 1 7.608 0.001 . 1 . . . . A 36 VAL H . 31209 1 210 . 1 . 1 36 36 VAL HA H 1 4.399 0.001 . 1 . . . . A 36 VAL HA . 31209 1 211 . 1 . 1 36 36 VAL HB H 1 1.764 0.002 . 1 . . . . A 36 VAL HB . 31209 1 212 . 1 . 1 36 36 VAL HG11 H 1 0.825 0.001 . 2 . . . . A 36 VAL HG11 . 31209 1 213 . 1 . 1 36 36 VAL HG12 H 1 0.825 0.001 . 2 . . . . A 36 VAL HG12 . 31209 1 214 . 1 . 1 36 36 VAL HG13 H 1 0.825 0.001 . 2 . . . . A 36 VAL HG13 . 31209 1 215 . 1 . 1 36 36 VAL HG21 H 1 0.937 0.000 . 2 . . . . A 36 VAL HG21 . 31209 1 216 . 1 . 1 36 36 VAL HG22 H 1 0.937 0.000 . 2 . . . . A 36 VAL HG22 . 31209 1 217 . 1 . 1 36 36 VAL HG23 H 1 0.937 0.000 . 2 . . . . A 36 VAL HG23 . 31209 1 218 . 1 . 1 37 37 CYS H H 1 8.793 0.001 . 1 . . . . A 37 CYS H . 31209 1 219 . 1 . 1 37 37 CYS HA H 1 5.123 0.001 . 1 . . . . A 37 CYS HA . 31209 1 220 . 1 . 1 37 37 CYS HB2 H 1 3.282 0.001 . 2 . . . . A 37 CYS HB2 . 31209 1 221 . 1 . 1 37 37 CYS HB3 H 1 2.616 0.001 . 2 . . . . A 37 CYS HB3 . 31209 1 222 . 1 . 1 38 38 LYS H H 1 9.063 0.001 . 1 . . . . A 38 LYS H . 31209 1 223 . 1 . 1 38 38 LYS HA H 1 4.349 0.001 . 1 . . . . A 38 LYS HA . 31209 1 224 . 1 . 1 38 38 LYS HB2 H 1 1.595 0.001 . 2 . . . . A 38 LYS HB2 . 31209 1 225 . 1 . 1 38 38 LYS HB3 H 1 1.595 0.001 . 2 . . . . A 38 LYS HB3 . 31209 1 226 . 1 . 1 38 38 LYS HG2 H 1 1.232 0.004 . 2 . . . . A 38 LYS HG2 . 31209 1 227 . 1 . 1 38 38 LYS HG3 H 1 1.176 0.000 . 2 . . . . A 38 LYS HG3 . 31209 1 228 . 1 . 1 38 38 LYS HD2 H 1 1.612 0.002 . 2 . . . . A 38 LYS HD2 . 31209 1 229 . 1 . 1 38 38 LYS HD3 H 1 1.612 0.002 . 2 . . . . A 38 LYS HD3 . 31209 1 230 . 1 . 1 38 38 LYS HE2 H 1 2.997 0.000 . 2 . . . . A 38 LYS HE2 . 31209 1 231 . 1 . 1 38 38 LYS HE3 H 1 2.997 0.000 . 2 . . . . A 38 LYS HE3 . 31209 1 232 . 1 . 1 39 39 CYS H H 1 8.149 0.001 . 1 . . . . A 39 CYS H . 31209 1 233 . 1 . 1 39 39 CYS HA H 1 5.331 0.000 . 1 . . . . A 39 CYS HA . 31209 1 234 . 1 . 1 39 39 CYS HB2 H 1 1.966 0.002 . 2 . . . . A 39 CYS HB2 . 31209 1 235 . 1 . 1 39 39 CYS HB3 H 1 1.391 0.001 . 2 . . . . A 39 CYS HB3 . 31209 1 236 . 1 . 1 40 40 TYR H H 1 8.313 0.001 . 1 . . . . A 40 TYR H . 31209 1 237 . 1 . 1 40 40 TYR HA H 1 5.030 0.003 . 1 . . . . A 40 TYR HA . 31209 1 238 . 1 . 1 40 40 TYR HB2 H 1 3.216 0.001 . 2 . . . . A 40 TYR HB2 . 31209 1 239 . 1 . 1 40 40 TYR HB3 H 1 2.851 0.001 . 2 . . . . A 40 TYR HB3 . 31209 1 240 . 1 . 1 40 40 TYR HD1 H 1 7.018 0.002 . 3 . . . . A 40 TYR HD1 . 31209 1 241 . 1 . 1 40 40 TYR HD2 H 1 7.018 0.002 . 3 . . . . A 40 TYR HD2 . 31209 1 242 . 1 . 1 40 40 TYR HE1 H 1 6.674 0.000 . 3 . . . . A 40 TYR HE1 . 31209 1 243 . 1 . 1 40 40 TYR HE2 H 1 6.674 0.000 . 3 . . . . A 40 TYR HE2 . 31209 1 244 . 1 . 1 41 41 NH2 HN1 H 1 7.905 0.001 . 2 . . . . A 41 NH2 HN1 . 31209 1 245 . 1 . 1 41 41 NH2 HN2 H 1 8.277 0.001 . 2 . . . . A 41 NH2 HN2 . 31209 1 stop_ save_