data_30793 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30793 _Entry.Title ; Solution structure of lantibiotic from Paenibacillus kyungheensis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-08 _Entry.Accession_date 2020-09-08 _Entry.Last_release_date 2020-10-06 _Entry.Original_release_date 2020-10-06 _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 J. Karczewski J. . . . 30793 2 C. Diehl C. . . . 30793 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30793 MRSA . 30793 'antibiotic resistance' . 30793 antimicrobial . 30793 lantipeptide . 30793 stability . 30793 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30793 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 30793 '15N chemical shifts' 35 30793 '1H chemical shifts' 208 30793 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-04-20 2020-09-08 update BMRB 'update entry citation' 30793 1 . . 2020-11-20 2020-09-08 original author 'original release' 30793 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7K1Q 'BMRB Entry Tracking System' 30793 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30793 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33324379 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Isolation, Characterization and Structure Elucidation of a Novel Lantibiotic From Paenibacillus sp ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Microbiol.' _Citation.Journal_name_full 'Frontiers in microbiology' _Citation.Journal_volume 11 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1664-302X _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 598789 _Citation.Page_last 598789 _Citation.Year 2020 _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 J. Karczewski J. . . . 30793 1 2 S. Krasucki S. P. . . 30793 1 3 P. Asare-Okai P. N. . . 30793 1 4 C. Diehl C. . . . 30793 1 5 P. Friedman P. . . . 30793 1 6 C. Brown C. M. . . 30793 1 7 Y. Maezato Y. . . . 30793 1 8 S. Streatfield S. J. . . 30793 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30793 _Assembly.ID 1 _Assembly.Name 'Lantibiotic CMB001' _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 . . . . . . 30793 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30793 _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 ; WKSQXFCTPGCVTGVLQXCF IQTATCNCHIXK ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3456.045 _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 . TRP . 30793 1 2 . LYS . 30793 1 3 . SER . 30793 1 4 . GLN . 30793 1 5 . DHA . 30793 1 6 . PHE . 30793 1 7 . CYS . 30793 1 8 . THR . 30793 1 9 . PRO . 30793 1 10 . GLY . 30793 1 11 . CYS . 30793 1 12 . VAL . 30793 1 13 . THR . 30793 1 14 . GLY . 30793 1 15 . VAL . 30793 1 16 . LEU . 30793 1 17 . GLN . 30793 1 18 . MDH . 30793 1 19 . CYS . 30793 1 20 . PHE . 30793 1 21 . ILE . 30793 1 22 . GLN . 30793 1 23 . THR . 30793 1 24 . ALA . 30793 1 25 . THR . 30793 1 26 . CYS . 30793 1 27 . ASN . 30793 1 28 . CYS . 30793 1 29 . HIS . 30793 1 30 . ILE . 30793 1 31 . DHA . 30793 1 32 . LYS . 30793 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 . TRP 1 1 30793 1 . LYS 2 2 30793 1 . SER 3 3 30793 1 . GLN 4 4 30793 1 . DHA 5 5 30793 1 . PHE 6 6 30793 1 . CYS 7 7 30793 1 . THR 8 8 30793 1 . PRO 9 9 30793 1 . GLY 10 10 30793 1 . CYS 11 11 30793 1 . VAL 12 12 30793 1 . THR 13 13 30793 1 . GLY 14 14 30793 1 . VAL 15 15 30793 1 . LEU 16 16 30793 1 . GLN 17 17 30793 1 . MDH 18 18 30793 1 . CYS 19 19 30793 1 . PHE 20 20 30793 1 . ILE 21 21 30793 1 . GLN 22 22 30793 1 . THR 23 23 30793 1 . ALA 24 24 30793 1 . THR 25 25 30793 1 . CYS 26 26 30793 1 . ASN 27 27 30793 1 . CYS 28 28 30793 1 . HIS 29 29 30793 1 . ILE 30 30 30793 1 . DHA 31 31 30793 1 . LYS 32 32 30793 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 30793 _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 . 1452732 organism . 'Paenibacillus kyungheensis' 'Paenibacillus kyungheensis' . . Bacteria . Paenibacillus kyungheensis . . . . . . . . . . . . . 30793 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 30793 _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 . na . . . . . . . . . . . . . . . . 30793 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 30793 _Chem_comp.ID DHA _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DHA _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _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 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _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 1QOW _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 C=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30793 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30793 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 30793 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 30793 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 30793 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 30793 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 30793 DHA 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-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30793 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30793 DHA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 30793 DHA CA CA CA CA . C . . N 0 . . . 1 no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 30793 DHA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 30793 DHA C C C C . C . . N 0 . . . 1 no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 30793 DHA O O O O . O . . N 0 . . . 1 no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 30793 DHA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 30793 DHA H H H HN1 . H . . N 0 . . . 1 no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 30793 DHA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 30793 DHA HB1 HB1 HB1 HB2 . H . . N 0 . . . 1 no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 30793 DHA HB2 HB2 HB2 HB3 . H . . N 0 . . . 1 no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 30793 DHA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 30793 DHA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30793 DHA 2 . SING N H no N 2 . 30793 DHA 3 . SING N H2 no N 3 . 30793 DHA 4 . DOUB CA CB no N 4 . 30793 DHA 5 . SING CA C no N 5 . 30793 DHA 6 . SING CB HB1 no N 6 . 30793 DHA 7 . SING CB HB2 no N 7 . 30793 DHA 8 . DOUB C O no N 8 . 30793 DHA 9 . SING C OXT no N 9 . 30793 DHA 10 . SING OXT HXT no N 10 . 30793 DHA stop_ save_ save_chem_comp_MDH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MDH _Chem_comp.Entry_ID 30793 _Chem_comp.ID MDH _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLDEHYDROBUTYRINE _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code MDH _Chem_comp.PDB_code MDH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code MDH _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/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3- _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AY3 _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)NC SMILES 'OpenEye OEToolkits' 1.5.0 30793 MDH CNC(=CC)C(O)=O SMILES CACTVS 3.341 30793 MDH CN\C(=C/C)C(O)=O SMILES_CANONICAL CACTVS 3.341 30793 MDH C\C=C(\C(=O)O)/NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30793 MDH InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3- InChI InChI 1.03 30793 MDH O=C(O)C(=C/C)/NC SMILES ACDLabs 10.04 30793 MDH XLSUHJCPPCGPHF-ARJAWSKDSA-N InChIKey InChI 1.03 30793 MDH 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 '(2Z)-2-(methylamino)but-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30793 MDH '(Z)-2-methylaminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30793 MDH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 4.664 . 0.941 . 3.579 . -0.648 -1.297 -0.065 1 . 30793 MDH CM CM CM CM . C . . N 0 . . . 1 no no . . . . 5.165 . -0.136 . 4.445 . 0.430 -2.283 0.054 2 . 30793 MDH CA CA CA CA . C . . N 0 . . . 1 no no . . . . 3.565 . 1.748 . 4.012 . -0.352 0.070 -0.035 3 . 30793 MDH C C C C . C . . N 0 . . . 1 no no . . . . 2.263 . 1.067 . 4.370 . 1.053 0.520 -0.005 4 . 30793 MDH O O O O . O . . N 0 . . . 1 no no . . . . 1.728 . 1.255 . 5.457 . 1.952 -0.297 -0.007 5 . 30793 MDH OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.767 . 0.230 . 3.352 . 1.338 1.837 0.023 6 . 30793 MDH CB CB CB CB . C . . N 0 . . . 1 no no . . . . 3.686 . 3.099 . 4.151 . -1.340 0.968 -0.034 7 . 30793 MDH CG CG CG CG . C . . N 0 . . . 1 no no . . . . 4.899 . 3.965 . 3.922 . -2.774 0.510 0.052 8 . 30793 MDH H H H HN . H . . N 0 . . . 1 no no . . . . 5.432 . 1.567 . 3.441 . -1.566 -1.592 -0.168 9 . 30793 MDH HM1 HM1 HM1 HM1 . H . . N 0 . . . 1 no no . . . . 5.290 . -1.055 . 3.853 . 0.999 -2.090 0.963 10 . 30793 MDH HM2 HM2 HM2 HM2 . H . . N 0 . . . 1 no no . . . . 6.134 . 0.159 . 4.873 . 0.002 -3.284 0.099 11 . 30793 MDH HM3 HM3 HM3 HM3 . H . . N 0 . . . 1 no no . . . . 4.445 . -0.318 . 5.257 . 1.089 -2.207 -0.811 12 . 30793 MDH HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.953 . -0.168 . 3.637 . 2.273 2.083 0.042 13 . 30793 MDH HB HB HB HB . H . . N 0 . . . 1 no no . . . . 2.794 . 3.618 . 4.467 . -1.113 2.022 -0.094 14 . 30793 MDH HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 5.002 . 4.176 . 2.847 . -2.901 -0.121 0.931 15 . 30793 MDH HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 4.783 . 4.911 . 4.472 . -3.428 1.378 0.130 16 . 30793 MDH HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 5.797 . 3.440 . 4.280 . -3.028 -0.058 -0.843 17 . 30793 MDH 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 CM no N 1 . 30793 MDH 2 . SING N CA no N 2 . 30793 MDH 3 . SING N H no N 3 . 30793 MDH 4 . SING CM HM1 no N 4 . 30793 MDH 5 . SING CM HM2 no N 5 . 30793 MDH 6 . SING CM HM3 no N 6 . 30793 MDH 7 . SING CA C no N 7 . 30793 MDH 8 . DOUB CA CB no Z 8 . 30793 MDH 9 . DOUB C O no N 9 . 30793 MDH 10 . SING C OXT no N 10 . 30793 MDH 11 . SING OXT HXT no N 11 . 30793 MDH 12 . SING CB CG no N 12 . 30793 MDH 13 . SING CB HB no N 13 . 30793 MDH 14 . SING CG HG1 no N 14 . 30793 MDH 15 . SING CG HG2 no N 15 . 30793 MDH 16 . SING CG HG3 no N 16 . 30793 MDH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30793 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '5.7 mM CMB001, DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 CMB001 'natural abundance' . . 1 $entity_1 . . 5.7 . . mM . . . . 30793 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 30793 _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' 0 . M 30793 1 pressure 1 . bar 30793 1 temperature 298 . K 30793 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30793 _Software.ID 1 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lindahl, Abraham, Hess, van der Spoel' . . 30793 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30793 1 'structure calculation' . 30793 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30793 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30793 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30793 2 'peak picking' . 30793 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30793 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30793 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30793 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 30793 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30793 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 30793 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 30793 _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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30793 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30793 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30793 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30793 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30793 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30793 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30793 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 30793 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.25144953 . . . . . 30793 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 30793 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 30793 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 30793 _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-15N HSQC' . . . 30793 1 2 '2D 1H-13C HSQC' . . . 30793 1 3 '2D 1H-1H COSY' . . . 30793 1 4 '2D 1H-1H NOESY' . . . 30793 1 5 '2D 1H-1H NOESY' . . . 30793 1 6 '2D 1H-1H TOCSY' . . . 30793 1 7 '2D 1H-1H TOCSY' . . . 30793 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 TRP HA H 1 3.124 0.006 . 1 . . 9 HA A 1 TRP HA . 30793 1 2 . 1 . 1 1 1 TRP HB2 H 1 2.319 0.007 . 2 . . 11 HB3 A 1 TRP HB2 . 30793 1 3 . 1 . 1 1 1 TRP HB3 H 1 2.044 0.009 . 2 . . 10 HB2 A 1 TRP HB3 . 30793 1 4 . 1 . 1 1 1 TRP HD1 H 1 6.283 0.007 . 1 . . 12 HD1 A 1 TRP HD1 . 30793 1 5 . 1 . 1 1 1 TRP HE1 H 1 10.043 0.002 . 1 . . 13 HE1 A 1 TRP HE1 . 30793 1 6 . 1 . 1 1 1 TRP HE3 H 1 6.42 0.003 . 1 . . 14 HE3 A 1 TRP HE3 . 30793 1 7 . 1 . 1 1 1 TRP HZ2 H 1 6.778 0.004 . 1 . . 16 HZ2 A 1 TRP HZ2 . 30793 1 8 . 1 . 1 1 1 TRP HZ3 H 1 6.15 0.006 . 1 . . 17 HZ3 A 1 TRP HZ3 . 30793 1 9 . 1 . 1 1 1 TRP HH2 H 1 6.062 0.003 . 1 . . 15 HH2 A 1 TRP HH2 . 30793 1 10 . 1 . 1 1 1 TRP CA C 13 55.681 . . 1 . . 1 CA A 1 TRP CA . 30793 1 11 . 1 . 1 1 1 TRP CB C 13 30.641 0.012 . 1 . . 2 CB A 1 TRP CB . 30793 1 12 . 1 . 1 1 1 TRP CD1 C 13 128.455 . . 1 . . 3 CD1 A 1 TRP CD1 . 30793 1 13 . 1 . 1 1 1 TRP CE3 C 13 114.698 . . 1 . . 4 CE3 A 1 TRP CE3 . 30793 1 14 . 1 . 1 1 1 TRP CZ2 C 13 121.762 . . 1 . . 6 CZ2 A 1 TRP CZ2 . 30793 1 15 . 1 . 1 1 1 TRP CZ3 C 13 124.435 . . 1 . . 7 CZ3 A 1 TRP CZ3 . 30793 1 16 . 1 . 1 1 1 TRP CH2 C 13 121.678 . . 1 . . 5 CH2 A 1 TRP CH2 . 30793 1 17 . 1 . 1 1 1 TRP N N 15 114.347 . . 1 . . 18 N A 1 TRP N . 30793 1 18 . 1 . 1 1 1 TRP NE1 N 15 131.031 . . 1 . . 19 NE1 A 1 TRP NE1 . 30793 1 19 . 1 . 1 2 2 LYS H H 1 7.954 0.003 . 1 . . 25 H A 2 LYS H . 30793 1 20 . 1 . 1 2 2 LYS HA H 1 3.37 0.004 . 1 . . 26 HA A 2 LYS HA . 30793 1 21 . 1 . 1 2 2 LYS HB2 H 1 0.673 0.005 . 2 . . 28 HB3 A 2 LYS HB2 . 30793 1 22 . 1 . 1 2 2 LYS HB3 H 1 0.761 0.003 . 2 . . 27 HB2 A 2 LYS HB3 . 30793 1 23 . 1 . 1 2 2 LYS HG2 H 1 0.459 0.004 . 2 . . 34 HG3 A 2 LYS HG2 . 30793 1 24 . 1 . 1 2 2 LYS HG3 H 1 0.381 0.003 . 2 . . 33 HG2 A 2 LYS HG3 . 30793 1 25 . 1 . 1 2 2 LYS HD2 H 1 0.605 0.006 . 2 . . 30 HD3 A 2 LYS HD2 . 30793 1 26 . 1 . 1 2 2 LYS HD3 H 1 0.606 0.007 . 2 . . 29 HD2 A 2 LYS HD3 . 30793 1 27 . 1 . 1 2 2 LYS HE2 H 1 1.82 0.004 . 2 . . 32 HE3 A 2 LYS HE2 . 30793 1 28 . 1 . 1 2 2 LYS HE3 H 1 1.82 0.004 . 2 . . 31 HE2 A 2 LYS HE3 . 30793 1 29 . 1 . 1 2 2 LYS CA C 13 56.495 . . 1 . . 20 CA A 2 LYS CA . 30793 1 30 . 1 . 1 2 2 LYS CB C 13 34.369 0.008 . 1 . . 21 CB A 2 LYS CB . 30793 1 31 . 1 . 1 2 2 LYS CG C 13 25.413 0.009 . 1 . . 24 CG A 2 LYS CG . 30793 1 32 . 1 . 1 2 2 LYS CD C 13 29.875 . . 1 . . 22 CD A 2 LYS CD . 30793 1 33 . 1 . 1 2 2 LYS CE C 13 41.853 . . 1 . . 23 CE A 2 LYS CE . 30793 1 34 . 1 . 1 2 2 LYS N N 15 119.421 . . 1 . . 35 N A 2 LYS N . 30793 1 35 . 1 . 1 3 3 SER H H 1 7.61 0.003 . 1 . . 38 H A 3 SER H . 30793 1 36 . 1 . 1 3 3 SER HA H 1 3.513 0.008 . 1 . . 39 HA A 3 SER HA . 30793 1 37 . 1 . 1 3 3 SER CA C 13 56.056 . . 1 . . 36 CA A 3 SER CA . 30793 1 38 . 1 . 1 3 3 SER CB C 13 37.119 0.006 . 1 . . 37 CB A 3 SER CB . 30793 1 39 . 1 . 1 3 3 SER N N 15 116.337 . . 1 . . 40 N A 3 SER N . 30793 1 40 . 1 . 1 4 4 GLN H H 1 7.284 0.003 . 1 . . 44 H A 4 GLN H . 30793 1 41 . 1 . 1 4 4 GLN HA H 1 3.136 0.002 . 1 . . 45 HA A 4 GLN HA . 30793 1 42 . 1 . 1 4 4 GLN HB2 H 1 1.082 0.005 . 2 . . 47 HB3 A 4 GLN HB2 . 30793 1 43 . 1 . 1 4 4 GLN HB3 H 1 0.946 0.004 . 2 . . 46 HB2 A 4 GLN HB3 . 30793 1 44 . 1 . 1 4 4 GLN HG2 H 1 1.082 0.005 . 2 . . 51 HG3 A 4 GLN HG2 . 30793 1 45 . 1 . 1 4 4 GLN HG3 H 1 1.143 0.005 . 2 . . 50 HG2 A 4 GLN HG3 . 30793 1 46 . 1 . 1 4 4 GLN HE21 H 1 6.398 0.004 . 1 . . 48 HE21 A 4 GLN HE21 . 30793 1 47 . 1 . 1 4 4 GLN HE22 H 1 6.394 . . 1 . . 49 HE22 A 4 GLN HE22 . 30793 1 48 . 1 . 1 4 4 GLN CA C 13 56.811 . . 1 . . 41 CA A 4 GLN CA . 30793 1 49 . 1 . 1 4 4 GLN CB C 13 28.212 0.015 . 1 . . 42 CB A 4 GLN CB . 30793 1 50 . 1 . 1 4 4 GLN CG C 13 34.716 0.029 . 1 . . 43 CG A 4 GLN CG . 30793 1 51 . 1 . 1 4 4 GLN N N 15 115.966 . . 1 . . 52 N A 4 GLN N . 30793 1 52 . 1 . 1 4 4 GLN NE2 N 15 106.543 . . 1 . . 53 NE2 A 4 GLN NE2 . 30793 1 53 . 1 . 1 5 5 DHA H H 1 7.858 0.003 . 1 . . 55 H A 5 DHA H . 30793 1 54 . 1 . 1 5 5 DHA N N 15 114.133 . . 1 . . 58 N A 5 DHA N . 30793 1 55 . 1 . 1 5 5 DHA CB C 13 107.038 0.009 . 1 . . 54 CB A 5 DHA CB . 30793 1 56 . 1 . 1 5 5 DHA HB1 H 1 4.979 0.001 . 1 . . 56 HB1 A 5 DHA HB1 . 30793 1 57 . 1 . 1 5 5 DHA HB2 H 1 4.283 0.001 . 1 . . 57 HB2 A 5 DHA HB2 . 30793 1 58 . 1 . 1 6 6 PHE H H 1 6.996 0.006 . 1 . . 66 H A 6 PHE H . 30793 1 59 . 1 . 1 6 6 PHE HA H 1 3.716 0.001 . 1 . . 67 HA A 6 PHE HA . 30793 1 60 . 1 . 1 6 6 PHE HB2 H 1 1.918 0.005 . 2 . . 69 HB3 A 6 PHE HB2 . 30793 1 61 . 1 . 1 6 6 PHE HB3 H 1 2.152 0.004 . 2 . . 68 HB2 A 6 PHE HB3 . 30793 1 62 . 1 . 1 6 6 PHE HD1 H 1 6.25 0.006 . 1 . . 70 HD1 A 6 PHE HD1 . 30793 1 63 . 1 . 1 6 6 PHE HD2 H 1 6.247 0.003 . 1 . . 71 HD2 A 6 PHE HD2 . 30793 1 64 . 1 . 1 6 6 PHE HE1 H 1 6.204 . . 1 . . 72 HE1 A 6 PHE HE1 . 30793 1 65 . 1 . 1 6 6 PHE HE2 H 1 6.204 . . 1 . . 73 HE2 A 6 PHE HE2 . 30793 1 66 . 1 . 1 6 6 PHE HZ H 1 6.276 0.009 . 1 . . 74 HZ A 6 PHE HZ . 30793 1 67 . 1 . 1 6 6 PHE CA C 13 57.248 . . 1 . . 59 CA A 6 PHE CA . 30793 1 68 . 1 . 1 6 6 PHE CB C 13 37.613 0.022 . 1 . . 60 CB A 6 PHE CB . 30793 1 69 . 1 . 1 6 6 PHE CD1 C 13 132.635 . . 1 . . 61 CD1 A 6 PHE CD1 . 30793 1 70 . 1 . 1 6 6 PHE CD2 C 13 132.635 . . 1 . . 62 CD2 A 6 PHE CD2 . 30793 1 71 . 1 . 1 6 6 PHE CE1 C 13 129.333 . . 1 . . 63 CE1 A 6 PHE CE1 . 30793 1 72 . 1 . 1 6 6 PHE CE2 C 13 129.333 . . 1 . . 64 CE2 A 6 PHE CE2 . 30793 1 73 . 1 . 1 6 6 PHE CZ C 13 131.318 . . 1 . . 65 CZ A 6 PHE CZ . 30793 1 74 . 1 . 1 6 6 PHE N N 15 114.446 . . 1 . . 75 N A 6 PHE N . 30793 1 75 . 1 . 1 7 7 CYS H H 1 7.122 0.003 . 1 . . 77 H A 7 CYS H . 30793 1 76 . 1 . 1 7 7 CYS HA H 1 3.267 0.003 . 1 . . 78 HA A 7 CYS HA . 30793 1 77 . 1 . 1 7 7 CYS CA C 13 57.692 . . 1 . . 76 CA A 7 CYS CA . 30793 1 78 . 1 . 1 7 7 CYS N N 15 125.15 . . 1 . . 79 N A 7 CYS N . 30793 1 79 . 1 . 1 8 8 THR H H 1 7.38 0.003 . 1 . . 81 H A 8 THR H . 30793 1 80 . 1 . 1 8 8 THR HA H 1 4.025 0.003 . 1 . . 82 HA A 8 THR HA . 30793 1 81 . 1 . 1 8 8 THR HB H 1 2.47 0.003 . 1 . . 83 HB A 8 THR HB . 30793 1 82 . 1 . 1 8 8 THR HG21 H 1 0.241 0.008 . 1 . . 84 HG21 A 8 THR HG21 . 30793 1 83 . 1 . 1 8 8 THR HG22 H 1 0.241 0.008 . 1 . . 85 HG22 A 8 THR HG22 . 30793 1 84 . 1 . 1 8 8 THR HG23 H 1 0.241 0.008 . 1 . . 86 HG23 A 8 THR HG23 . 30793 1 85 . 1 . 1 8 8 THR CA C 13 60.155 . . 1 . . 80 CA A 8 THR CA . 30793 1 86 . 1 . 1 8 8 THR N N 15 108.867 . . 1 . . 87 N A 8 THR N . 30793 1 87 . 1 . 1 9 9 PRO HA H 1 3.471 0.005 . 1 . . 92 HA A 9 PRO HA . 30793 1 88 . 1 . 1 9 9 PRO HB2 H 1 0.676 0.004 . 2 . . 94 HB3 A 9 PRO HB2 . 30793 1 89 . 1 . 1 9 9 PRO HB3 H 1 1.251 0.009 . 2 . . 93 HB2 A 9 PRO HB3 . 30793 1 90 . 1 . 1 9 9 PRO HG2 H 1 0.975 0.001 . 2 . . 98 HG3 A 9 PRO HG2 . 30793 1 91 . 1 . 1 9 9 PRO HG3 H 1 0.806 0.002 . 2 . . 97 HG2 A 9 PRO HG3 . 30793 1 92 . 1 . 1 9 9 PRO HD2 H 1 2.325 0.002 . 1 . . 96 HD3 A 9 PRO HD2 . 30793 1 93 . 1 . 1 9 9 PRO HD3 H 1 2.325 0.002 . 1 . . 95 HD2 A 9 PRO HD3 . 30793 1 94 . 1 . 1 9 9 PRO CA C 13 66.303 . . 1 . . 88 CA A 9 PRO CA . 30793 1 95 . 1 . 1 9 9 PRO CB C 13 31.727 0.001 . 1 . . 89 CB A 9 PRO CB . 30793 1 96 . 1 . 1 9 9 PRO CG C 13 29.024 0.001 . 1 . . 91 CG A 9 PRO CG . 30793 1 97 . 1 . 1 9 9 PRO CD C 13 50.936 . . 1 . . 90 CD A 9 PRO CD . 30793 1 98 . 1 . 1 10 10 GLY H H 1 7.311 0.002 . 1 . . 100 H A 10 GLY H . 30793 1 99 . 1 . 1 10 10 GLY HA2 H 1 3.315 0.005 . 2 . . 102 HA3 A 10 GLY HA2 . 30793 1 100 . 1 . 1 10 10 GLY HA3 H 1 3.315 0.005 . 2 . . 101 HA2 A 10 GLY HA3 . 30793 1 101 . 1 . 1 10 10 GLY CA C 13 45.007 . . 1 . . 99 CA A 10 GLY CA . 30793 1 102 . 1 . 1 10 10 GLY N N 15 99.211 . . 1 . . 103 N A 10 GLY N . 30793 1 103 . 1 . 1 11 11 CYS H H 1 6.523 0.002 . 1 . . 106 H A 11 CYS H . 30793 1 104 . 1 . 1 11 11 CYS HA H 1 3.002 0.003 . 1 . . 107 HA A 11 CYS HA . 30793 1 105 . 1 . 1 11 11 CYS HB2 H 1 1.978 0.003 . 1 . . 109 HB3 A 11 CYS HB2 . 30793 1 106 . 1 . 1 11 11 CYS HB3 H 1 1.978 0.003 . 1 . . 108 HB2 A 11 CYS HB3 . 30793 1 107 . 1 . 1 11 11 CYS CA C 13 55.876 . . 1 . . 104 CA A 11 CYS CA . 30793 1 108 . 1 . 1 11 11 CYS CB C 13 39.919 0.01 . 1 . . 105 CB A 11 CYS CB . 30793 1 109 . 1 . 1 11 11 CYS N N 15 115.624 . . 1 . . 110 N A 11 CYS N . 30793 1 110 . 1 . 1 12 12 VAL H H 1 7.284 0.003 . 1 . . 115 H A 12 VAL H . 30793 1 111 . 1 . 1 12 12 VAL HA H 1 3.14 0.004 . 1 . . 116 HA A 12 VAL HA . 30793 1 112 . 1 . 1 12 12 VAL HB H 1 0.949 0.005 . 1 . . 117 HB A 12 VAL HB . 30793 1 113 . 1 . 1 12 12 VAL HG11 H 1 -0.095 0.009 . 2 . . 118 HG11 A 12 VAL HG11 . 30793 1 114 . 1 . 1 12 12 VAL HG12 H 1 -0.095 0.009 . 2 . . 119 HG12 A 12 VAL HG12 . 30793 1 115 . 1 . 1 12 12 VAL HG13 H 1 -0.095 0.009 . 2 . . 120 HG13 A 12 VAL HG13 . 30793 1 116 . 1 . 1 12 12 VAL HG21 H 1 -0.095 0.009 . 2 . . 121 HG21 A 12 VAL HG21 . 30793 1 117 . 1 . 1 12 12 VAL HG22 H 1 -0.095 0.009 . 2 . . 122 HG22 A 12 VAL HG22 . 30793 1 118 . 1 . 1 12 12 VAL HG23 H 1 -0.095 0.009 . 2 . . 123 HG23 A 12 VAL HG23 . 30793 1 119 . 1 . 1 12 12 VAL CA C 13 56.811 . . 1 . . 111 CA A 12 VAL CA . 30793 1 120 . 1 . 1 12 12 VAL CB C 13 33.206 . . 1 . . 112 CB A 12 VAL CB . 30793 1 121 . 1 . 1 12 12 VAL CG1 C 13 21.532 . . 2 . . 113 CG1 A 12 VAL CG1 . 30793 1 122 . 1 . 1 12 12 VAL CG2 C 13 22.248 . . 2 . . 114 CG2 A 12 VAL CG2 . 30793 1 123 . 1 . 1 12 12 VAL N N 15 115.966 . . 1 . . 124 N A 12 VAL N . 30793 1 124 . 1 . 1 13 13 THR H H 1 6.991 0.004 . 1 . . 128 H A 13 THR H . 30793 1 125 . 1 . 1 13 13 THR HA H 1 3.473 0.004 . 1 . . 129 HA A 13 THR HA . 30793 1 126 . 1 . 1 13 13 THR HB H 1 2.455 0.003 . 1 . . 130 HB2 A 13 THR HB . 30793 1 127 . 1 . 1 13 13 THR HG21 H 1 0.218 0.003 . 1 . . 131 HG21 A 13 THR HG21 . 30793 1 128 . 1 . 1 13 13 THR HG22 H 1 0.218 0.003 . 1 . . 132 HG22 A 13 THR HG22 . 30793 1 129 . 1 . 1 13 13 THR HG23 H 1 0.218 0.003 . 1 . . 133 HG23 A 13 THR HG23 . 30793 1 130 . 1 . 1 13 13 THR CA C 13 57.056 . . 1 . . 125 CA A 13 THR CA . 30793 1 131 . 1 . 1 13 13 THR CB C 13 40.487 . . 1 . . 126 CB A 13 THR CB . 30793 1 132 . 1 . 1 13 13 THR CG2 C 13 22.871 . . 1 . . 127 CG A 13 THR CG2 . 30793 1 133 . 1 . 1 13 13 THR N N 15 112.543 . . 1 . . 134 N A 13 THR N . 30793 1 134 . 1 . 1 14 14 GLY H H 1 7.432 0.005 . 1 . . 136 H A 14 GLY H . 30793 1 135 . 1 . 1 14 14 GLY HA2 H 1 2.903 0.006 . 2 . . 138 HA3 A 14 GLY HA2 . 30793 1 136 . 1 . 1 14 14 GLY HA3 H 1 3.162 0.005 . 2 . . 137 HA2 A 14 GLY HA3 . 30793 1 137 . 1 . 1 14 14 GLY CA C 13 44.784 0 . 1 . . 135 CA A 14 GLY CA . 30793 1 138 . 1 . 1 14 14 GLY N N 15 106.014 . . 1 . . 139 N A 14 GLY N . 30793 1 139 . 1 . 1 15 15 VAL H H 1 7.592 0.006 . 1 . . 144 H A 15 VAL H . 30793 1 140 . 1 . 1 15 15 VAL HA H 1 3.239 0.005 . 1 . . 145 HA A 15 VAL HA . 30793 1 141 . 1 . 1 15 15 VAL HB H 1 1.055 0.004 . 1 . . 146 HB A 15 VAL HB . 30793 1 142 . 1 . 1 15 15 VAL HG11 H 1 -0.012 0.003 . 2 . . 147 HG11 A 15 VAL HG11 . 30793 1 143 . 1 . 1 15 15 VAL HG12 H 1 -0.012 0.003 . 2 . . 148 HG12 A 15 VAL HG12 . 30793 1 144 . 1 . 1 15 15 VAL HG13 H 1 -0.012 0.003 . 2 . . 149 HG13 A 15 VAL HG13 . 30793 1 145 . 1 . 1 15 15 VAL HG21 H 1 -0.012 0.003 . 2 . . 150 HG21 A 15 VAL HG21 . 30793 1 146 . 1 . 1 15 15 VAL HG22 H 1 -0.012 0.003 . 2 . . 151 HG22 A 15 VAL HG22 . 30793 1 147 . 1 . 1 15 15 VAL HG23 H 1 -0.012 0.003 . 2 . . 152 HG23 A 15 VAL HG23 . 30793 1 148 . 1 . 1 15 15 VAL CA C 13 64.021 . . 1 . . 140 CA A 15 VAL CA . 30793 1 149 . 1 . 1 15 15 VAL CB C 13 31.994 . . 1 . . 141 CB A 15 VAL CB . 30793 1 150 . 1 . 1 15 15 VAL CG1 C 13 21.541 . . 2 . . 142 CG1 A 15 VAL CG1 . 30793 1 151 . 1 . 1 15 15 VAL CG2 C 13 21.79 . . 2 . . 143 CG2 A 15 VAL CG2 . 30793 1 152 . 1 . 1 15 15 VAL N N 15 116.337 . . 1 . . 153 N A 15 VAL N . 30793 1 153 . 1 . 1 16 16 LEU H H 1 6.778 0.003 . 1 . . 159 H A 16 LEU H . 30793 1 154 . 1 . 1 16 16 LEU HA H 1 3.155 0.009 . 1 . . 160 HA A 16 LEU HA . 30793 1 155 . 1 . 1 16 16 LEU HB2 H 1 0.528 0.005 . 2 . . 162 HB3 A 16 LEU HB2 . 30793 1 156 . 1 . 1 16 16 LEU HB3 H 1 0.731 0.004 . 2 . . 161 HB2 A 16 LEU HB3 . 30793 1 157 . 1 . 1 16 16 LEU HG H 1 0.599 0.003 . 1 . . 169 HG A 16 LEU HG . 30793 1 158 . 1 . 1 16 16 LEU HD11 H 1 -0.137 0.005 . 2 . . 163 HD11 A 16 LEU HD11 . 30793 1 159 . 1 . 1 16 16 LEU HD12 H 1 -0.137 0.005 . 2 . . 164 HD12 A 16 LEU HD12 . 30793 1 160 . 1 . 1 16 16 LEU HD13 H 1 -0.137 0.005 . 2 . . 165 HD13 A 16 LEU HD13 . 30793 1 161 . 1 . 1 16 16 LEU HD21 H 1 -0.089 0.003 . 2 . . 166 HD21 A 16 LEU HD21 . 30793 1 162 . 1 . 1 16 16 LEU HD22 H 1 -0.089 0.003 . 2 . . 167 HD22 A 16 LEU HD22 . 30793 1 163 . 1 . 1 16 16 LEU HD23 H 1 -0.089 0.003 . 2 . . 168 HD23 A 16 LEU HD23 . 30793 1 164 . 1 . 1 16 16 LEU CA C 13 59.712 . . 1 . . 154 CA A 16 LEU CA . 30793 1 165 . 1 . 1 16 16 LEU CB C 13 41.592 0.002 . 1 . . 155 CB A 16 LEU CB . 30793 1 166 . 1 . 1 16 16 LEU CG C 13 27.487 . . 1 . . 158 CG A 16 LEU CG . 30793 1 167 . 1 . 1 16 16 LEU CD1 C 13 23.481 . . 2 . . 156 CD1 A 16 LEU CD1 . 30793 1 168 . 1 . 1 16 16 LEU CD2 C 13 26.368 . . 2 . . 157 CD2 A 16 LEU CD2 . 30793 1 169 . 1 . 1 16 16 LEU N N 15 114.5 . . 1 . . 170 N A 16 LEU N . 30793 1 170 . 1 . 1 17 17 GLN H H 1 7.172 0.004 . 1 . . 172 H A 17 GLN H . 30793 1 171 . 1 . 1 17 17 GLN HA H 1 3.119 0.003 . 1 . . 173 HA A 17 GLN HA . 30793 1 172 . 1 . 1 17 17 GLN HB2 H 1 0.528 0.005 . 2 . . 175 HB3 A 17 GLN HB2 . 30793 1 173 . 1 . 1 17 17 GLN HB3 H 1 0.601 0.003 . 2 . . 174 HB2 A 17 GLN HB3 . 30793 1 174 . 1 . 1 17 17 GLN HG2 H 1 0.73 0.004 . 2 . . 179 HG3 A 17 GLN HG2 . 30793 1 175 . 1 . 1 17 17 GLN HG3 H 1 0.73 0.005 . 2 . . 178 HG2 A 17 GLN HG3 . 30793 1 176 . 1 . 1 17 17 GLN HE21 H 1 6.419 0.021 . 1 . . 176 HE21 A 17 GLN HE21 . 30793 1 177 . 1 . 1 17 17 GLN HE22 H 1 6.419 0.021 . 1 . . 177 HE22 A 17 GLN HE22 . 30793 1 178 . 1 . 1 17 17 GLN CA C 13 55.681 . . 1 . . 171 CA A 17 GLN CA . 30793 1 179 . 1 . 1 17 17 GLN N N 15 114.301 . . 1 . . 180 N A 17 GLN N . 30793 1 180 . 1 . 1 17 17 GLN NE2 N 15 107.204 . . 1 . . 181 NE2 A 17 GLN NE2 . 30793 1 181 . 1 . 1 18 18 MDH H H 1 7.043 0.007 . 1 . . 184 H A 18 MDH H . 30793 1 182 . 1 . 1 18 18 MDH N N 15 114.693 . . 1 . . 189 N A 18 MDH N . 30793 1 183 . 1 . 1 18 18 MDH CB C 13 135.652 . . 1 . . 182 CB A 18 MDH CB . 30793 1 184 . 1 . 1 18 18 MDH CG C 13 16.315 . . 1 . . 183 CG A 18 MDH CG . 30793 1 185 . 1 . 1 18 18 MDH HB H 1 5.636 0.005 . 1 . . 185 HB A 18 MDH HB . 30793 1 186 . 1 . 1 18 18 MDH HG1 H 1 0.618 0.004 . 1 . . 186 HG1 A 18 MDH HG1 . 30793 1 187 . 1 . 1 18 18 MDH HG2 H 1 0.618 0.004 . 1 . . 187 HG2 A 18 MDH HG2 . 30793 1 188 . 1 . 1 18 18 MDH HG3 H 1 0.618 0.004 . 1 . . 188 HG3 A 18 MDH HG3 . 30793 1 189 . 1 . 1 19 19 CYS H H 1 7.043 0.006 . 1 . . 192 H A 19 CYS H . 30793 1 190 . 1 . 1 19 19 CYS HA H 1 3.498 0.016 . 1 . . 193 HA A 19 CYS HA . 30793 1 191 . 1 . 1 19 19 CYS HB2 H 1 1.925 0.002 . 1 . . 195 HB3 A 19 CYS HB2 . 30793 1 192 . 1 . 1 19 19 CYS HB3 H 1 1.925 0.002 . 1 . . 194 HB2 A 19 CYS HB3 . 30793 1 193 . 1 . 1 19 19 CYS CA C 13 57.056 . . 1 . . 190 CA A 19 CYS CA . 30793 1 194 . 1 . 1 19 19 CYS CB C 13 40.028 0.017 . 1 . . 191 CB A 19 CYS CB . 30793 1 195 . 1 . 1 19 19 CYS N N 15 114.693 . . 1 . . 196 N A 19 CYS N . 30793 1 196 . 1 . 1 20 20 PHE H H 1 7.864 0.005 . 1 . . 204 H A 20 PHE H . 30793 1 197 . 1 . 1 20 20 PHE HA H 1 3.469 0.008 . 1 . . 205 HA A 20 PHE HA . 30793 1 198 . 1 . 1 20 20 PHE HB2 H 1 2.236 0.006 . 2 . . 207 HB3 A 20 PHE HB2 . 30793 1 199 . 1 . 1 20 20 PHE HB3 H 1 2.015 0.008 . 2 . . 206 HB2 A 20 PHE HB3 . 30793 1 200 . 1 . 1 20 20 PHE HD1 H 1 6.271 0.013 . 1 . . 208 HD1 A 20 PHE HD1 . 30793 1 201 . 1 . 1 20 20 PHE HD2 H 1 6.271 0.013 . 1 . . 209 HD2 A 20 PHE HD2 . 30793 1 202 . 1 . 1 20 20 PHE HE1 H 1 6.247 0.005 . 1 . . 210 HE1 A 20 PHE HE1 . 30793 1 203 . 1 . 1 20 20 PHE HE2 H 1 6.247 0.005 . 1 . . 211 HE2 A 20 PHE HE2 . 30793 1 204 . 1 . 1 20 20 PHE HZ H 1 6.293 0.004 . 1 . . 212 HZ A 20 PHE HZ . 30793 1 205 . 1 . 1 20 20 PHE CA C 13 58.009 . . 1 . . 197 CA A 20 PHE CA . 30793 1 206 . 1 . 1 20 20 PHE CB C 13 37.934 0.009 . 1 . . 198 CB A 20 PHE CB . 30793 1 207 . 1 . 1 20 20 PHE CD1 C 13 132.284 . . 1 . . 199 CD1 A 20 PHE CD1 . 30793 1 208 . 1 . 1 20 20 PHE CD2 C 13 132.284 . . 1 . . 200 CD2 A 20 PHE CD2 . 30793 1 209 . 1 . 1 20 20 PHE CE1 C 13 129.467 . . 1 . . 201 CE1 A 20 PHE CE1 . 30793 1 210 . 1 . 1 20 20 PHE CE2 C 13 129.467 . . 1 . . 202 CE2 A 20 PHE CE2 . 30793 1 211 . 1 . 1 20 20 PHE CZ C 13 131.318 . . 1 . . 203 CZ A 20 PHE CZ . 30793 1 212 . 1 . 1 20 20 PHE N N 15 120.26 . . 1 . . 213 N A 20 PHE N . 30793 1 213 . 1 . 1 21 21 ILE H H 1 6.773 0.006 . 1 . . 219 H A 21 ILE H . 30793 1 214 . 1 . 1 21 21 ILE HA H 1 3.162 0.004 . 1 . . 220 HA A 21 ILE HA . 30793 1 215 . 1 . 1 21 21 ILE HB H 1 0.73 0.004 . 1 . . 221 HB A 21 ILE HB . 30793 1 216 . 1 . 1 21 21 ILE HG12 H 1 0.124 0.005 . 1 . . 226 HG13 A 21 ILE HG12 . 30793 1 217 . 1 . 1 21 21 ILE HG13 H 1 0.124 0.005 . 1 . . 225 HG12 A 21 ILE HG13 . 30793 1 218 . 1 . 1 21 21 ILE HG21 H 1 -0.139 0.009 . 1 . . 227 HG21 A 21 ILE HG21 . 30793 1 219 . 1 . 1 21 21 ILE HG22 H 1 -0.139 0.009 . 1 . . 228 HG22 A 21 ILE HG22 . 30793 1 220 . 1 . 1 21 21 ILE HG23 H 1 -0.139 0.009 . 1 . . 229 HG23 A 21 ILE HG23 . 30793 1 221 . 1 . 1 21 21 ILE HD11 H 1 -0.142 0.009 . 1 . . 222 HD11 A 21 ILE HD11 . 30793 1 222 . 1 . 1 21 21 ILE HD12 H 1 -0.142 0.009 . 1 . . 223 HD12 A 21 ILE HD12 . 30793 1 223 . 1 . 1 21 21 ILE HD13 H 1 -0.142 0.009 . 1 . . 224 HD13 A 21 ILE HD13 . 30793 1 224 . 1 . 1 21 21 ILE CA C 13 59.712 . . 1 . . 214 CA A 21 ILE CA . 30793 1 225 . 1 . 1 21 21 ILE CB C 13 39.286 . . 1 . . 215 CB A 21 ILE CB . 30793 1 226 . 1 . 1 21 21 ILE CG1 C 13 27.557 . . 1 . . 217 CG1 A 21 ILE CG1 . 30793 1 227 . 1 . 1 21 21 ILE CG2 C 13 18.334 . . 1 . . 218 CG2 A 21 ILE CG2 . 30793 1 228 . 1 . 1 21 21 ILE CD1 C 13 14.03 . . 1 . . 216 CD1 A 21 ILE CD1 . 30793 1 229 . 1 . 1 21 21 ILE N N 15 114.5 . . 1 . . 230 N A 21 ILE N . 30793 1 230 . 1 . 1 22 22 GLN H H 1 7.42 0.002 . 1 . . 234 H A 22 GLN H . 30793 1 231 . 1 . 1 22 22 GLN HA H 1 3.256 0.006 . 1 . . 235 HA A 22 GLN HA . 30793 1 232 . 1 . 1 22 22 GLN HB2 H 1 0.854 0.003 . 1 . . 237 HB3 A 22 GLN HB2 . 30793 1 233 . 1 . 1 22 22 GLN HB3 H 1 0.854 0.003 . 1 . . 236 HB2 A 22 GLN HB3 . 30793 1 234 . 1 . 1 22 22 GLN HG2 H 1 1.114 0.005 . 2 . . 241 HG3 A 22 GLN HG2 . 30793 1 235 . 1 . 1 22 22 GLN HG3 H 1 1.232 0.008 . 2 . . 240 HG2 A 22 GLN HG3 . 30793 1 236 . 1 . 1 22 22 GLN HE21 H 1 6.411 0.007 . 1 . . 238 HE21 A 22 GLN HE21 . 30793 1 237 . 1 . 1 22 22 GLN HE22 H 1 6.403 0.002 . 1 . . 239 HE22 A 22 GLN HE22 . 30793 1 238 . 1 . 1 22 22 GLN CA C 13 57.067 . . 1 . . 231 CA A 22 GLN CA . 30793 1 239 . 1 . 1 22 22 GLN CB C 13 29.766 . . 1 . . 232 CB A 22 GLN CB . 30793 1 240 . 1 . 1 22 22 GLN CG C 13 34.634 0.001 . 1 . . 233 CG A 22 GLN CG . 30793 1 241 . 1 . 1 22 22 GLN N N 15 123.28 . . 1 . . 242 N A 22 GLN N . 30793 1 242 . 1 . 1 22 22 GLN NE2 N 15 108.233 . . 1 . . 243 NE2 A 22 GLN NE2 . 30793 1 243 . 1 . 1 23 23 THR H H 1 7.698 0.004 . 1 . . 246 H A 23 THR H . 30793 1 244 . 1 . 1 23 23 THR HA H 1 3.656 0.005 . 1 . . 247 HA A 23 THR HA . 30793 1 245 . 1 . 1 23 23 THR HB H 1 2.432 0.004 . 1 . . 248 HB A 23 THR HB . 30793 1 246 . 1 . 1 23 23 THR HG21 H 1 0.32 0.008 . 1 . . 249 HG21 A 23 THR HG21 . 30793 1 247 . 1 . 1 23 23 THR HG22 H 1 0.32 0.008 . 1 . . 250 HG22 A 23 THR HG22 . 30793 1 248 . 1 . 1 23 23 THR HG23 H 1 0.32 0.008 . 1 . . 251 HG23 A 23 THR HG23 . 30793 1 249 . 1 . 1 23 23 THR CA C 13 61.899 . . 1 . . 244 CA A 23 THR CA . 30793 1 250 . 1 . 1 23 23 THR CG2 C 13 23.629 . . 1 . . 245 CG A 23 THR CG2 . 30793 1 251 . 1 . 1 23 23 THR N N 15 112.663 . . 1 . . 252 N A 23 THR N . 30793 1 252 . 1 . 1 24 24 ALA H H 1 7.118 0.004 . 1 . . 255 H A 24 ALA H . 30793 1 253 . 1 . 1 24 24 ALA HA H 1 3.621 0.002 . 1 . . 256 HA A 24 ALA HA . 30793 1 254 . 1 . 1 24 24 ALA HB1 H 1 0.342 0.004 . 1 . . 257 HB1 A 24 ALA HB1 . 30793 1 255 . 1 . 1 24 24 ALA HB2 H 1 0.342 0.004 . 1 . . 258 HB2 A 24 ALA HB2 . 30793 1 256 . 1 . 1 24 24 ALA HB3 H 1 0.342 0.004 . 1 . . 259 HB3 A 24 ALA HB3 . 30793 1 257 . 1 . 1 24 24 ALA CA C 13 52.003 . . 1 . . 253 CA A 24 ALA CA . 30793 1 258 . 1 . 1 24 24 ALA CB C 13 18.779 . . 1 . . 254 CB A 24 ALA CB . 30793 1 259 . 1 . 1 24 24 ALA N N 15 115.179 . . 1 . . 260 N A 24 ALA N . 30793 1 260 . 1 . 1 25 25 THR H H 1 7.545 0.003 . 1 . . 263 H A 25 THR H . 30793 1 261 . 1 . 1 25 25 THR HA H 1 3.786 0.005 . 1 . . 264 HA A 25 THR HA . 30793 1 262 . 1 . 1 25 25 THR HB H 1 2.506 . . 1 . . 265 HB A 25 THR HB . 30793 1 263 . 1 . 1 25 25 THR HG21 H 1 0.283 0.004 . 1 . . 266 HG21 A 25 THR HG21 . 30793 1 264 . 1 . 1 25 25 THR HG22 H 1 0.283 0.004 . 1 . . 267 HG22 A 25 THR HG22 . 30793 1 265 . 1 . 1 25 25 THR HG23 H 1 0.283 0.004 . 1 . . 268 HG23 A 25 THR HG23 . 30793 1 266 . 1 . 1 25 25 THR CA C 13 60.986 0.008 . 1 . . 261 CA A 25 THR CA . 30793 1 267 . 1 . 1 25 25 THR CG2 C 13 24.016 0 . 1 . . 262 CG A 25 THR CG2 . 30793 1 268 . 1 . 1 25 25 THR N N 15 111.753 . . 1 . . 269 N A 25 THR N . 30793 1 269 . 1 . 1 26 26 CYS H H 1 6.353 0.004 . 1 . . 272 H A 26 CYS H . 30793 1 270 . 1 . 1 26 26 CYS HA H 1 3.138 0.004 . 1 . . 273 HA A 26 CYS HA . 30793 1 271 . 1 . 1 26 26 CYS HB2 H 1 2.312 0.004 . 1 . . 275 HB3 A 26 CYS HB2 . 30793 1 272 . 1 . 1 26 26 CYS HB3 H 1 2.312 0.004 . 1 . . 274 HB2 A 26 CYS HB3 . 30793 1 273 . 1 . 1 26 26 CYS CA C 13 55.681 . . 1 . . 270 CA A 26 CYS CA . 30793 1 274 . 1 . 1 26 26 CYS CB C 13 40.88 0.024 . 1 . . 271 CB A 26 CYS CB . 30793 1 275 . 1 . 1 26 26 CYS N N 15 113.227 . . 1 . . 276 N A 26 CYS N . 30793 1 276 . 1 . 1 27 27 ASN H H 1 7.127 0.005 . 1 . . 279 H A 27 ASN H . 30793 1 277 . 1 . 1 27 27 ASN HA H 1 3.55 0.004 . 1 . . 280 HA A 27 ASN HA . 30793 1 278 . 1 . 1 27 27 ASN HB2 H 1 1.536 0.006 . 2 . . 282 HB3 A 27 ASN HB2 . 30793 1 279 . 1 . 1 27 27 ASN HB3 H 1 1.703 0.006 . 2 . . 281 HB2 A 27 ASN HB3 . 30793 1 280 . 1 . 1 27 27 ASN CA C 13 53.006 . . 1 . . 277 CA A 27 ASN CA . 30793 1 281 . 1 . 1 27 27 ASN CB C 13 38.52 0.009 . 1 . . 278 CB A 27 ASN CB . 30793 1 282 . 1 . 1 27 27 ASN N N 15 113.26 . . 1 . . 283 N A 27 ASN N . 30793 1 283 . 1 . 1 28 28 CYS H H 1 6.762 0.001 . 1 . . 286 H A 28 CYS H . 30793 1 284 . 1 . 1 28 28 CYS HA H 1 2.804 0.005 . 1 . . 287 HA A 28 CYS HA . 30793 1 285 . 1 . 1 28 28 CYS HB2 H 1 1.852 0.004 . 1 . . 289 HB3 A 28 CYS HB2 . 30793 1 286 . 1 . 1 28 28 CYS HB3 H 1 1.852 0.004 . 1 . . 288 HB2 A 28 CYS HB3 . 30793 1 287 . 1 . 1 28 28 CYS CA C 13 57.976 . . 1 . . 284 CA A 28 CYS CA . 30793 1 288 . 1 . 1 28 28 CYS CB C 13 40.503 0.016 . 1 . . 285 CB A 28 CYS CB . 30793 1 289 . 1 . 1 28 28 CYS N N 15 117.148 . . 1 . . 290 N A 28 CYS N . 30793 1 290 . 1 . 1 29 29 HIS H H 1 7.472 0.004 . 1 . . 295 H A 29 HIS H . 30793 1 291 . 1 . 1 29 29 HIS HA H 1 3.656 0.006 . 1 . . 296 HA A 29 HIS HA . 30793 1 292 . 1 . 1 29 29 HIS HB2 H 1 2.155 0.006 . 2 . . 298 HB3 A 29 HIS HB2 . 30793 1 293 . 1 . 1 29 29 HIS HB3 H 1 1.986 0.008 . 2 . . 297 HB2 A 29 HIS HB3 . 30793 1 294 . 1 . 1 29 29 HIS HD2 H 1 6.372 0.003 . 1 . . 299 HD2 A 29 HIS HD2 . 30793 1 295 . 1 . 1 29 29 HIS HE1 H 1 7.955 0.002 . 1 . . 300 HE1 A 29 HIS HE1 . 30793 1 296 . 1 . 1 29 29 HIS CA C 13 54.727 . . 1 . . 291 CA A 29 HIS CA . 30793 1 297 . 1 . 1 29 29 HIS CB C 13 29.839 0.014 . 1 . . 292 CB A 29 HIS CB . 30793 1 298 . 1 . 1 29 29 HIS CD2 C 13 120.085 . . 1 . . 293 CD2 A 29 HIS CD2 . 30793 1 299 . 1 . 1 29 29 HIS CE1 C 13 136.748 . . 1 . . 294 CE1 A 29 HIS CE1 . 30793 1 300 . 1 . 1 29 29 HIS N N 15 114.402 . . 1 . . 301 N A 29 HIS N . 30793 1 301 . 1 . 1 30 30 ILE H H 1 7.05 0.006 . 1 . . 307 H A 30 ILE H . 30793 1 302 . 1 . 1 30 30 ILE HA H 1 3.38 0.005 . 1 . . 308 HA A 30 ILE HA . 30793 1 303 . 1 . 1 30 30 ILE HB H 1 0.836 0.003 . 1 . . 309 HB A 30 ILE HB . 30793 1 304 . 1 . 1 30 30 ILE HG12 H 1 0.155 0.015 . 2 . . 314 HG13 A 30 ILE HG12 . 30793 1 305 . 1 . 1 30 30 ILE HG13 H 1 0.456 0.007 . 2 . . 313 HG12 A 30 ILE HG13 . 30793 1 306 . 1 . 1 30 30 ILE HG21 H 1 -0.117 0.008 . 1 . . 315 HG21 A 30 ILE HG21 . 30793 1 307 . 1 . 1 30 30 ILE HG22 H 1 -0.117 0.008 . 1 . . 316 HG22 A 30 ILE HG22 . 30793 1 308 . 1 . 1 30 30 ILE HG23 H 1 -0.117 0.008 . 1 . . 317 HG23 A 30 ILE HG23 . 30793 1 309 . 1 . 1 30 30 ILE HD11 H 1 -0.121 0.01 . 1 . . 310 HD11 A 30 ILE HD11 . 30793 1 310 . 1 . 1 30 30 ILE HD12 H 1 -0.121 0.01 . 1 . . 311 HD12 A 30 ILE HD12 . 30793 1 311 . 1 . 1 30 30 ILE HD13 H 1 -0.121 0.01 . 1 . . 312 HD13 A 30 ILE HD13 . 30793 1 312 . 1 . 1 30 30 ILE CA C 13 61.057 . . 1 . . 302 CA A 30 ILE CA . 30793 1 313 . 1 . 1 30 30 ILE CB C 13 39.542 . . 1 . . 303 CB A 30 ILE CB . 30793 1 314 . 1 . 1 30 30 ILE CG1 C 13 27.417 0.028 . 1 . . 305 CG1 A 30 ILE CG1 . 30793 1 315 . 1 . 1 30 30 ILE CG2 C 13 18.455 . . 1 . . 306 CG2 A 30 ILE CG2 . 30793 1 316 . 1 . 1 30 30 ILE CD1 C 13 14.24 . . 1 . . 304 CD1 A 30 ILE CD1 . 30793 1 317 . 1 . 1 30 30 ILE N N 15 114.347 . . 1 . . 318 N A 30 ILE N . 30793 1 318 . 1 . 1 31 31 DHA H H 1 8.239 0.001 . 1 . . 320 H A 31 DHA H . 30793 1 319 . 1 . 1 31 31 DHA N N 15 125.476 . . 1 . . 323 N A 31 DHA N . 30793 1 320 . 1 . 1 31 31 DHA CB C 13 107.211 0.005 . 1 . . 319 CB A 31 DHA CB . 30793 1 321 . 1 . 1 31 31 DHA HB1 H 1 5.205 0 . 1 . . 321 HB1 A 31 DHA HB1 . 30793 1 322 . 1 . 1 31 31 DHA HB2 H 1 4.635 0 . 1 . . 322 HB2 A 31 DHA HB2 . 30793 1 323 . 1 . 1 32 32 LYS H H 1 7.555 0.006 . 1 . . 329 H A 32 LYS H . 30793 1 324 . 1 . 1 32 32 LYS HA H 1 3.285 0.007 . 1 . . 330 HA A 32 LYS HA . 30793 1 325 . 1 . 1 32 32 LYS HB2 H 1 0.767 0.006 . 2 . . 332 HB3 A 32 LYS HB2 . 30793 1 326 . 1 . 1 32 32 LYS HB3 H 1 0.835 0.003 . 2 . . 331 HB2 A 32 LYS HB3 . 30793 1 327 . 1 . 1 32 32 LYS HG2 H 1 0.43 0.022 . 2 . . 338 HG3 A 32 LYS HG2 . 30793 1 328 . 1 . 1 32 32 LYS HG3 H 1 0.585 0.002 . 2 . . 337 HG2 A 32 LYS HG3 . 30793 1 329 . 1 . 1 32 32 LYS HD2 H 1 0.594 0.006 . 2 . . 334 HD3 A 32 LYS HD2 . 30793 1 330 . 1 . 1 32 32 LYS HD3 H 1 0.599 0.003 . 2 . . 333 HD2 A 32 LYS HD3 . 30793 1 331 . 1 . 1 32 32 LYS HE2 H 1 1.822 0.003 . 1 . . 336 HE3 A 32 LYS HE2 . 30793 1 332 . 1 . 1 32 32 LYS HE3 H 1 1.822 0.003 . 1 . . 335 HE2 A 32 LYS HE3 . 30793 1 333 . 1 . 1 32 32 LYS HZ1 H 1 6.749 0.013 . 1 . . 339 HZ1 A 32 LYS HZ1 . 30793 1 334 . 1 . 1 32 32 LYS HZ2 H 1 6.749 0.013 . 1 . . 340 HZ2 A 32 LYS HZ2 . 30793 1 335 . 1 . 1 32 32 LYS HZ3 H 1 6.749 0.013 . 1 . . 341 HZ3 A 32 LYS HZ3 . 30793 1 336 . 1 . 1 32 32 LYS CA C 13 55.611 . . 1 . . 324 CA A 32 LYS CA . 30793 1 337 . 1 . 1 32 32 LYS CB C 13 33.098 0.003 . 1 . . 325 CB A 32 LYS CB . 30793 1 338 . 1 . 1 32 32 LYS CG C 13 25.9 0.004 . 1 . . 328 CG A 32 LYS CG . 30793 1 339 . 1 . 1 32 32 LYS CD C 13 29.875 . . 1 . . 326 CD A 32 LYS CD . 30793 1 340 . 1 . 1 32 32 LYS CE C 13 41.853 . . 1 . . 327 CE A 32 LYS CE . 30793 1 341 . 1 . 1 32 32 LYS N N 15 111.61 . . 1 . . 342 N A 32 LYS N . 30793 1 stop_ save_