data_16492 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16492 _Entry.Title ; The Structure of Anti-TRAP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-12 _Entry.Accession_date 2009-09-12 _Entry.Last_release_date 2010-10-18 _Entry.Original_release_date 2010-10-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Craig McElroy . A. . 16492 2 Paul Gollnick . . . 16492 3 Mark Foster . P. . 16492 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16492 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 16492 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16492 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 16492 '15N chemical shifts' 53 16492 '1H chemical shifts' 352 16492 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 . . 2010-10-18 2009-09-12 original author . 16492 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KO8 'BMRB Entry Tracking System' 16492 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16492 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20713740 _Citation.Full_citation . _Citation.Title 'Mechanism for pH-dependent gene regulation by amino-terminus-mediated homooligomerization of Bacillus subtilis anti-trp RNA-binding attenuation protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 107 _Citation.Journal_issue 35 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 15385 _Citation.Page_last 15390 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Joseph Sachleben . R. . 16492 1 2 Craig McElroy . A. . 16492 1 3 Paul Gollnick . . . 16492 1 4 Mark Foster . P. . 16492 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16492 _Assembly.ID 1 _Assembly.Name Anti-TRAP _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1_1 1 $entity_1 A . yes native no no . . . 16492 1 2 entity_1_2 1 $entity_1 B . yes native no no . . . 16492 1 3 entity_1_3 1 $entity_1 C . yes native no no . . . 16492 1 4 'ZINC ION ON 3-FOLD CRYSTAL AXIS_1' 2 $ZN D . yes native no no . . . 16492 1 5 'ZINC ION ON 3-FOLD CRYSTAL AXIS_2' 2 $ZN E . yes native no no . . . 16492 1 6 'ZINC ION ON 3-FOLD CRYSTAL AXIS_3' 2 $ZN F . yes native no no . . . 16492 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16492 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Anti-TRAP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XVIATDDLEVACPKCERAGE IEGTPCPACSGKGVILTAQG YTLLDFIQKHLNK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5683.610 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2BX9 . "Crystal Structure Of B.Subtilis Anti-Trap Protein, An Antagonist Of Trap-Rna Interactions" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 2 no PDB 2KO8 . "The Structure Of Anti-Trap" . . . . . 98.11 53 100.00 100.00 1.01e-28 . . . . 16492 1 3 no PDB 2ZP8 . "The Nature Of The Trap:anti-trap Complex" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 4 no PDB 2ZP9 . "The Nature Of The Trap:anti-trap Complex" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 5 no DBJ BAI83705 . "hypothetical protein BSNT_06566 [Bacillus subtilis subsp. natto BEST195]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 6 no DBJ BAM49183 . "anti-TRAP regulator [Bacillus subtilis BEST7613]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 7 no DBJ BAM56453 . "anti-TRAP regulator [Bacillus subtilis BEST7003]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 8 no DBJ GAK80258 . "anti-TRAP regulator [Bacillus subtilis Miyagi-4]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 9 no EMBL CAB12047 . "anti-TRAP regulator [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 10 no EMBL CCU56704 . "inhibitor of TRAP, regulated by T-BOX (trp) sequence RtpA [Bacillus subtilis E1]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 11 no EMBL CEI55371 . "tryptophan RNA-binding attenuator protein inhibitory protein [Bacillus subtilis]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 12 no EMBL CEJ75796 . "tryptophan RNA-binding attenuator protein inhibitory protein [Bacillus sp.]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 13 no EMBL CJR84280 . "Anti-TRAP protein [Streptococcus pneumoniae]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 14 no GB ADV95181 . "anti-TRAP regulator [Bacillus subtilis BSn5]" . . . . . 98.11 53 98.08 100.00 1.23e-28 . . . . 16492 1 15 no GB AEP89314 . "conserved domain protein [Bacillus subtilis subsp. subtilis str. RO-NN-1]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 16 no GB AFI26795 . "anti-TRAP regulator [Bacillus sp. JS]" . . . . . 98.11 53 98.08 98.08 3.10e-28 . . . . 16492 1 17 no GB AFQ56187 . "Anti-TRAP regulator [Bacillus subtilis QB928]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 18 no GB AGA22564 . "Tryptophan RNA-binding attenuator protein-inhibitory protein (Anti TRAP protein) [Bacillus subtilis subsp. subtilis str. BSP1]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 19 no REF NP_388135 . "tryptophan RNA-binding attenuator protein inhibitory protein [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 20 no REF WP_003234807 . "MULTISPECIES: tryptophan RNA-binding attenuator protein inhibitory protein [Bacillus]" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 21 no REF WP_014662639 . "tryptophan RNA-binding attenuator protein inhibitory protein [Bacillus sp. JS]" . . . . . 98.11 53 98.08 98.08 3.10e-28 . . . . 16492 1 22 no REF WP_015382665 . "anti-TRAP regulator [Bacillus subtilis]" . . . . . 98.11 53 98.08 100.00 2.97e-28 . . . . 16492 1 23 no REF WP_015715179 . "MULTISPECIES: tryptophan RNA-binding attenuator protein inhibitory protein [Bacillus]" . . . . . 98.11 53 98.08 100.00 1.23e-28 . . . . 16492 1 24 no SP O31466 . "RecName: Full=Tryptophan RNA-binding attenuator protein inhibitory protein; AltName: Full=Anti-TRAP protein; Short=AT" . . . . . 98.11 53 100.00 100.00 7.99e-29 . . . . 16492 1 stop_ 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 . FME . 16492 1 2 . VAL . 16492 1 3 . ILE . 16492 1 4 . ALA . 16492 1 5 . THR . 16492 1 6 . ASP . 16492 1 7 . ASP . 16492 1 8 . LEU . 16492 1 9 . GLU . 16492 1 10 . VAL . 16492 1 11 . ALA . 16492 1 12 . CYS . 16492 1 13 . PRO . 16492 1 14 . LYS . 16492 1 15 . CYS . 16492 1 16 . GLU . 16492 1 17 . ARG . 16492 1 18 . ALA . 16492 1 19 . GLY . 16492 1 20 . GLU . 16492 1 21 . ILE . 16492 1 22 . GLU . 16492 1 23 . GLY . 16492 1 24 . THR . 16492 1 25 . PRO . 16492 1 26 . CYS . 16492 1 27 . PRO . 16492 1 28 . ALA . 16492 1 29 . CYS . 16492 1 30 . SER . 16492 1 31 . GLY . 16492 1 32 . LYS . 16492 1 33 . GLY . 16492 1 34 . VAL . 16492 1 35 . ILE . 16492 1 36 . LEU . 16492 1 37 . THR . 16492 1 38 . ALA . 16492 1 39 . GLN . 16492 1 40 . GLY . 16492 1 41 . TYR . 16492 1 42 . THR . 16492 1 43 . LEU . 16492 1 44 . LEU . 16492 1 45 . ASP . 16492 1 46 . PHE . 16492 1 47 . ILE . 16492 1 48 . GLN . 16492 1 49 . LYS . 16492 1 50 . HIS . 16492 1 51 . LEU . 16492 1 52 . ASN . 16492 1 53 . LYS . 16492 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 . FME 1 1 16492 1 . VAL 2 2 16492 1 . ILE 3 3 16492 1 . ALA 4 4 16492 1 . THR 5 5 16492 1 . ASP 6 6 16492 1 . ASP 7 7 16492 1 . LEU 8 8 16492 1 . GLU 9 9 16492 1 . VAL 10 10 16492 1 . ALA 11 11 16492 1 . CYS 12 12 16492 1 . PRO 13 13 16492 1 . LYS 14 14 16492 1 . CYS 15 15 16492 1 . GLU 16 16 16492 1 . ARG 17 17 16492 1 . ALA 18 18 16492 1 . GLY 19 19 16492 1 . GLU 20 20 16492 1 . ILE 21 21 16492 1 . GLU 22 22 16492 1 . GLY 23 23 16492 1 . THR 24 24 16492 1 . PRO 25 25 16492 1 . CYS 26 26 16492 1 . PRO 27 27 16492 1 . ALA 28 28 16492 1 . CYS 29 29 16492 1 . SER 30 30 16492 1 . GLY 31 31 16492 1 . LYS 32 32 16492 1 . GLY 33 33 16492 1 . VAL 34 34 16492 1 . ILE 35 35 16492 1 . LEU 36 36 16492 1 . THR 37 37 16492 1 . ALA 38 38 16492 1 . GLN 39 39 16492 1 . GLY 40 40 16492 1 . TYR 41 41 16492 1 . THR 42 42 16492 1 . LEU 43 43 16492 1 . LEU 44 44 16492 1 . ASP 45 45 16492 1 . PHE 46 46 16492 1 . ILE 47 47 16492 1 . GLN 48 48 16492 1 . LYS 49 49 16492 1 . HIS 50 50 16492 1 . LEU 51 51 16492 1 . ASN 52 52 16492 1 . LYS 53 53 16492 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16492 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . ZN . 16492 2 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 16492 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . . . . ycza . . . . 16492 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 16492 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli DE3 . . . . . . . . . . . . . . . pet24a . . . . . . 16492 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FME _Chem_comp.Entry_ID 16492 _Chem_comp.ID FME _Chem_comp.Provenance . _Chem_comp.Name N-FORMYLMETHIONINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code FME _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 M _Chem_comp.Three_letter_code FME _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 MET _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O3 S' _Chem_comp.Formula_weight 177.221 _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 1BQ9 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:07:42 2009 ; _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 CSCCC(C(=O)O)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 16492 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16492 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 16492 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 16492 FME InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H InChI InChI 1.02b 16492 FME O=CNC(C(=O)O)CCSC SMILES ACDLabs 10.04 16492 FME PYUSHNKNPOHWEZ-VFDKKNNSDA InChIKey InChI 1.02b 16492 FME 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-formamido-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16492 FME N-formyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 16492 FME stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . . . . . . . 22.699 . -3.530 . 4.487 . -1.080 -0.105 -2.023 . . 16492 FME CA . CA . . C . . S 0 . . . . . . . . . . 22.488 . -4.745 . 5.410 . -0.086 -0.264 -0.900 . . 16492 FME CB . CB . . C . . N 0 . . . . . . . . . . 22.433 . -4.342 . 6.827 . -0.785 -0.018 0.437 . . 16492 FME CE . CE . . C . . N 0 . . . . . . . . . . 20.476 . -7.587 . 8.656 . 0.787 -0.138 4.297 . . 16492 FME CG . CG . . C . . N 0 . . . . . . . . . . 22.198 . -5.618 . 7.751 . 0.222 -0.179 1.576 . . 16492 FME CN . CN . . C . . N 0 . . . . . . . . . . 23.308 . -6.776 . 4.291 . 2.093 0.373 -1.783 . . 16492 FME H . H . . H . . N 0 . . . . . . . . . . 24.363 . -5.772 . 5.567 . 0.930 1.584 -0.667 . . 16492 FME HA . HA . . H . . N 0 . . . . . . . . . . 21.489 . -5.197 . 5.204 . 0.322 -1.274 -0.917 . . 16492 FME HB2 . HB2 . . H . . N 0 . . . . . . . . . . 23.338 . -3.766 . 7.132 . -1.593 -0.739 0.563 . . 16492 FME HB3 . HB3 . . H . . N 0 . . . . . . . . . . 21.668 . -3.550 . 7.006 . -1.194 0.991 0.454 . . 16492 FME HCN . HCN . . H . . N 0 . . . . . . . . . . 23.886 . -7.710 . 4.383 . 2.893 1.087 -1.907 . . 16492 FME HE1 . HE1 . . H . . N 0 . . . . . . . . . . 19.390 . -7.843 . 8.669 . 0.450 0.003 5.324 . . 16492 FME HE2 . HE2 . . H . . N 0 . . . . . . . . . . 21.148 . -8.367 . 8.230 . 1.174 -1.150 4.179 . . 16492 FME HE3 . HE3 . . H . . N 0 . . . . . . . . . . 20.975 . -7.562 . 9.652 . 1.574 0.580 4.070 . . 16492 FME HG2 . HG2 . . H . . N 0 . . . . . . . . . . 22.831 . -6.482 . 7.443 . 1.030 0.541 1.451 . . 16492 FME HG3 . HG3 . . H . . N 0 . . . . . . . . . . 22.609 . -5.475 . 8.777 . 0.631 -1.190 1.560 . . 16492 FME HXT . HXT . . H . . N 0 . . . . . . . . . . 21.763 . -2.189 . 3.473 . -1.899 1.197 -3.313 . . 16492 FME N . N . . N . . N 0 . . . . . . . . . . 23.447 . -5.765 . 5.119 . 0.999 0.704 -1.069 . . 16492 FME O . O . . O . . N 0 . . . . . . . . . . 23.804 . -3.248 . 4.077 . -1.712 -1.059 -2.408 . . 16492 FME O1 . O1 . . O . . N 0 . . . . . . . . . . 22.504 . -6.713 . 3.357 . 2.179 -0.727 -2.285 . . 16492 FME OXT . OXT . . O . . N 0 . . . . . . . . . . 21.633 . -2.939 . 4.043 . -1.261 1.095 -2.593 . . 16492 FME SD . SD . . S . . N 0 . . . . . . . . . . 20.445 . -6.032 . 7.772 . -0.606 0.111 3.164 . . 16492 FME 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 CN . . . . 16492 FME 2 . SING N CA . . . . 16492 FME 3 . SING N H . . . . 16492 FME 4 . DOUB CN O1 . . . . 16492 FME 5 . SING CN HCN . . . . 16492 FME 6 . SING CA CB . . . . 16492 FME 7 . SING CA C . . . . 16492 FME 8 . SING CA HA . . . . 16492 FME 9 . SING CB CG . . . . 16492 FME 10 . SING CB HB2 . . . . 16492 FME 11 . SING CB HB3 . . . . 16492 FME 12 . SING CG SD . . . . 16492 FME 13 . SING CG HG2 . . . . 16492 FME 14 . SING CG HG3 . . . . 16492 FME 15 . SING SD CE . . . . 16492 FME 16 . SING CE HE1 . . . . 16492 FME 17 . SING CE HE2 . . . . 16492 FME 18 . SING CE HE3 . . . . 16492 FME 19 . DOUB C O . . . . 16492 FME 20 . SING C OXT . . . . 16492 FME 21 . SING OXT HXT . . . . 16492 FME stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 16492 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _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 ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; _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/Zn/q+2 InChI InChI 1.02b 16492 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16492 ZN [Zn++] SMILES CACTVS 3.341 16492 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16492 ZN [Zn+2] SMILES ACDLabs 10.04 16492 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16492 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16492 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 16492 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16492 ZN 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 ZN . ZN . . ZN . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16492 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16492 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.5 at RT' _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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . . 5 10 mM . . . . 16492 1 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 16492 1 3 beta-mercaptoethanol 'natural abundance' . . . . . . 20 . . mM . . . . 16492 1 4 ZnCl2 'natural abundance' . . 2 $ZN . . 1 . . mM . . . . 16492 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16492 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16492 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16492 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.5 at RT' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . . 5 10 mM . . . . 16492 2 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 16492 2 3 beta-mercaptoethanol 'natural abundance' . . . . . . 20 . . mM . . . . 16492 2 4 ZnCl2 'natural abundance' . . 2 $ZN . . 1 . . mM . . . . 16492 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16492 2 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 16492 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 16492 1 pH 7.5 . pH 16492 1 pressure 1 . atm 16492 1 temperature 328 . K 16492 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16492 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16492 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16492 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16492 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16492 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16492 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16492 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16492 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16492 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16492 _Software.ID 4 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16492 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16492 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16492 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16492 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16492 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 800 . . . 16492 1 2 spectrometer_2 Bruker DRX . 600 . . . 16492 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 16492 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 6 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 10 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 11 '3D HACAHB-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 13 '3D 1H-15N/13C TIME-SHARED NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 14 '2D HCCH-COSY AROMATIC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 15 '2D 1H-13C HSQC AROMATIC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 16 '2D IPAP' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 17 '2D 15N HETERONUCLEAR NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 18 '2D 15N HETERONUCLEAR T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 19 '2D 15N HETERONUCLEAR T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16492 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16492 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16492 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16492 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16492 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16492 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 16492 1 2 '3D HNCO' . . . 16492 1 3 '3D HNCACB' . . . 16492 1 4 '3D C(CO)NH' . . . 16492 1 5 '3D H(CCO)NH' . . . 16492 1 6 '3D HCCH-COSY' . . . 16492 1 7 '3D 1H-15N TOCSY' . . . 16492 1 8 '2D 1H-13C HSQC' . . . 16492 1 14 '2D HCCH-COSY AROMATIC' . . . 16492 1 15 '2D 1H-13C HSQC AROMATIC' . . . 16492 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 16492 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 FME C1 C 13 181.559 . . 1 . . . . 1 X C1 . 16492 1 2 . 1 1 1 1 FME C C 13 174.943 . . 1 . . . . 1 X C . 16492 1 3 . 1 1 1 1 FME CA C 13 53.868 . . 1 . . . . 1 X CA . 16492 1 4 . 1 1 1 1 FME CB C 13 33.797 . . 1 . . . . 1 X CB . 16492 1 5 . 1 1 1 1 FME CE C 13 17.068 . . 1 . . . . 1 X CE . 16492 1 6 . 1 1 1 1 FME CG C 13 31.661 . . 1 . . . . 1 X CG . 16492 1 7 . 1 1 1 1 FME H1 H 1 8.141 . . 1 . . . . 1 X H1 . 16492 1 8 . 1 1 1 1 FME HA H 1 4.583 . . 1 . . . . 1 X HA . 16492 1 9 . 1 1 1 1 FME HB1 H 1 1.913 . . 2 . . . . 1 X HB1 . 16492 1 10 . 1 1 1 1 FME HB2 H 1 1.998 . . 2 . . . . 1 X HB2 . 16492 1 11 . 1 1 1 1 FME HE1 H 1 2.049 . . 1 . . . . 1 X HE1 . 16492 1 12 . 1 1 1 1 FME HG2 H 1 2.388 . . 2 . . . . 1 X HG2 . 16492 1 13 . 1 1 1 1 FME HN H 1 8.157 . . 1 . . . . 1 X HN . 16492 1 14 . 1 1 1 1 FME N N 15 128.957 . . 1 . . . . 1 X N . 16492 1 15 . 1 1 2 2 VAL H H 1 8.132 . . 1 . . . . 2 V HN . 16492 1 16 . 1 1 2 2 VAL HA H 1 4.052 . . 1 . . . . 2 V HA . 16492 1 17 . 1 1 2 2 VAL HB H 1 1.952 . . 1 . . . . 2 V HB . 16492 1 18 . 1 1 2 2 VAL HG11 H 1 0.950 . . 2 . . . . 2 V HG11 . 16492 1 19 . 1 1 2 2 VAL HG12 H 1 0.950 . . 2 . . . . 2 V HG11 . 16492 1 20 . 1 1 2 2 VAL HG13 H 1 0.950 . . 2 . . . . 2 V HG11 . 16492 1 21 . 1 1 2 2 VAL HG21 H 1 0.880 . . 2 . . . . 2 V HG21 . 16492 1 22 . 1 1 2 2 VAL HG22 H 1 0.880 . . 2 . . . . 2 V HG21 . 16492 1 23 . 1 1 2 2 VAL HG23 H 1 0.880 . . 2 . . . . 2 V HG21 . 16492 1 24 . 1 1 2 2 VAL C C 13 175.655 . . 1 . . . . 2 V C . 16492 1 25 . 1 1 2 2 VAL CA C 13 63.818 . . 1 . . . . 2 V CA . 16492 1 26 . 1 1 2 2 VAL CB C 13 32.985 . . 1 . . . . 2 V CB . 16492 1 27 . 1 1 2 2 VAL CG1 C 13 21.165 . . 1 . . . . 2 V CG1 . 16492 1 28 . 1 1 2 2 VAL CG2 C 13 21.450 . . 1 . . . . 2 V CG2 . 16492 1 29 . 1 1 2 2 VAL N N 15 123.061 . . 1 . . . . 2 V N . 16492 1 30 . 1 1 3 3 ILE H H 1 8.364 . . 1 . . . . 3 I HN . 16492 1 31 . 1 1 3 3 ILE HA H 1 4.253 . . 1 . . . . 3 I HA . 16492 1 32 . 1 1 3 3 ILE HB H 1 1.536 . . 1 . . . . 3 I HB . 16492 1 33 . 1 1 3 3 ILE HD11 H 1 0.620 . . 1 . . . . 3 I HD11 . 16492 1 34 . 1 1 3 3 ILE HD12 H 1 0.620 . . 1 . . . . 3 I HD11 . 16492 1 35 . 1 1 3 3 ILE HD13 H 1 0.620 . . 1 . . . . 3 I HD11 . 16492 1 36 . 1 1 3 3 ILE HG12 H 1 0.941 . . 1 . . . . 3 I HG11 . 16492 1 37 . 1 1 3 3 ILE HG13 H 1 1.431 . . 1 . . . . 3 I HG12 . 16492 1 38 . 1 1 3 3 ILE HG21 H 1 0.684 . . 2 . . . . 3 I HG21 . 16492 1 39 . 1 1 3 3 ILE HG22 H 1 0.684 . . 2 . . . . 3 I HG21 . 16492 1 40 . 1 1 3 3 ILE HG23 H 1 0.684 . . 2 . . . . 3 I HG21 . 16492 1 41 . 1 1 3 3 ILE C C 13 173.717 . . 1 . . . . 3 I C . 16492 1 42 . 1 1 3 3 ILE CA C 13 60.595 . . 1 . . . . 3 I CA . 16492 1 43 . 1 1 3 3 ILE CB C 13 40.467 . . 1 . . . . 3 I CB . 16492 1 44 . 1 1 3 3 ILE CD1 C 13 13.192 . . 1 . . . . 3 I CD1 . 16492 1 45 . 1 1 3 3 ILE CG1 C 13 27.617 . . 2 . . . . 3 I CG1 . 16492 1 46 . 1 1 3 3 ILE CG2 C 13 18.073 . . 1 . . . . 3 I CG2 . 16492 1 47 . 1 1 3 3 ILE N N 15 121.596 . . 1 . . . . 3 I N . 16492 1 48 . 1 1 4 4 ALA H H 1 9.143 . . 1 . . . . 4 A HN . 16492 1 49 . 1 1 4 4 ALA HA H 1 4.805 . . 1 . . . . 4 A HA . 16492 1 50 . 1 1 4 4 ALA HB1 H 1 1.451 . . 1 . . . . 4 A HB1 . 16492 1 51 . 1 1 4 4 ALA HB2 H 1 1.451 . . 1 . . . . 4 A HB1 . 16492 1 52 . 1 1 4 4 ALA HB3 H 1 1.451 . . 1 . . . . 4 A HB1 . 16492 1 53 . 1 1 4 4 ALA C C 13 178.701 . . 1 . . . . 4 A C . 16492 1 54 . 1 1 4 4 ALA CA C 13 50.326 . . 1 . . . . 4 A CA . 16492 1 55 . 1 1 4 4 ALA CB C 13 21.255 . . 1 . . . . 4 A CB . 16492 1 56 . 1 1 4 4 ALA N N 15 130.599 . . 1 . . . . 4 A N . 16492 1 57 . 1 1 5 5 THR H H 1 8.630 . . 1 . . . . 5 T HN . 16492 1 58 . 1 1 5 5 THR HA H 1 3.712 . . 1 . . . . 5 T HA . 16492 1 59 . 1 1 5 5 THR HB H 1 4.115 . . 1 . . . . 5 T HB . 16492 1 60 . 1 1 5 5 THR HG21 H 1 1.367 . . 1 . . . . 5 T HG21 . 16492 1 61 . 1 1 5 5 THR HG22 H 1 1.367 . . 1 . . . . 5 T HG21 . 16492 1 62 . 1 1 5 5 THR HG23 H 1 1.367 . . 1 . . . . 5 T HG21 . 16492 1 63 . 1 1 5 5 THR C C 13 176.369 . . 1 . . . . 5 T C . 16492 1 64 . 1 1 5 5 THR CA C 13 67.869 . . 1 . . . . 5 T CA . 16492 1 65 . 1 1 5 5 THR CB C 13 68.757 . . 1 . . . . 5 T CB . 16492 1 66 . 1 1 5 5 THR CG2 C 13 22.558 . . 1 . . . . 5 T CG2 . 16492 1 67 . 1 1 5 5 THR N N 15 118.498 . . 1 . . . . 5 T N . 16492 1 68 . 1 1 6 6 ASP H H 1 8.187 . . 1 . . . . 6 D HN . 16492 1 69 . 1 1 6 6 ASP HA H 1 4.810 . . 1 . . . . 6 D HA . 16492 1 70 . 1 1 6 6 ASP HB2 H 1 2.571 . . 2 . . . . 6 D HB1 . 16492 1 71 . 1 1 6 6 ASP HB3 H 1 2.753 . . 2 . . . . 6 D HB2 . 16492 1 72 . 1 1 6 6 ASP C C 13 175.645 . . 1 . . . . 6 D C . 16492 1 73 . 1 1 6 6 ASP CA C 13 55.493 . . 1 . . . . 6 D CA . 16492 1 74 . 1 1 6 6 ASP CB C 13 40.250 . . 1 . . . . 6 D CB . 16492 1 75 . 1 1 6 6 ASP N N 15 117.175 . . 1 . . . . 6 D N . 16492 1 76 . 1 1 7 7 ASP H H 1 7.583 . . 1 . . . . 7 D HN . 16492 1 77 . 1 1 7 7 ASP HA H 1 4.635 . . 1 . . . . 7 D HA . 16492 1 78 . 1 1 7 7 ASP HB2 H 1 2.669 . . 2 . . . . 7 D HB1 . 16492 1 79 . 1 1 7 7 ASP HB3 H 1 2.787 . . 2 . . . . 7 D HB2 . 16492 1 80 . 1 1 7 7 ASP C C 13 177.626 . . 1 . . . . 7 D C . 16492 1 81 . 1 1 7 7 ASP CA C 13 55.605 . . 1 . . . . 7 D CA . 16492 1 82 . 1 1 7 7 ASP CB C 13 41.877 . . 1 . . . . 7 D CB . 16492 1 83 . 1 1 7 7 ASP N N 15 114.918 . . 1 . . . . 7 D N . 16492 1 84 . 1 1 8 8 LEU H H 1 7.889 . . 1 . . . . 8 L HN . 16492 1 85 . 1 1 8 8 LEU HA H 1 3.823 . . 1 . . . . 8 L HA . 16492 1 86 . 1 1 8 8 LEU HB2 H 1 0.416 . . 2 . . . . 8 L HB1 . 16492 1 87 . 1 1 8 8 LEU HB3 H 1 1.554 . . 2 . . . . 8 L HB2 . 16492 1 88 . 1 1 8 8 LEU HD11 H 1 0.175 . . 2 . . . . 8 L HD11 . 16492 1 89 . 1 1 8 8 LEU HD12 H 1 0.175 . . 2 . . . . 8 L HD11 . 16492 1 90 . 1 1 8 8 LEU HD13 H 1 0.175 . . 2 . . . . 8 L HD11 . 16492 1 91 . 1 1 8 8 LEU HD21 H 1 0.140 . . 2 . . . . 8 L HD21 . 16492 1 92 . 1 1 8 8 LEU HD22 H 1 0.140 . . 2 . . . . 8 L HD21 . 16492 1 93 . 1 1 8 8 LEU HD23 H 1 0.140 . . 2 . . . . 8 L HD21 . 16492 1 94 . 1 1 8 8 LEU HG H 1 1.290 . . 1 . . . . 8 L HG . 16492 1 95 . 1 1 8 8 LEU C C 13 174.950 . . 1 . . . . 8 L C . 16492 1 96 . 1 1 8 8 LEU CA C 13 56.449 . . 1 . . . . 8 L CA . 16492 1 97 . 1 1 8 8 LEU CB C 13 43.008 . . 1 . . . . 8 L CB . 16492 1 98 . 1 1 8 8 LEU CD1 C 13 24.477 . . 1 . . . . 8 L CD1 . 16492 1 99 . 1 1 8 8 LEU CD2 C 13 22.280 . . 1 . . . . 8 L CD2 . 16492 1 100 . 1 1 8 8 LEU CG C 13 25.180 . . 1 . . . . 8 L CG . 16492 1 101 . 1 1 8 8 LEU N N 15 122.542 . . 1 . . . . 8 L N . 16492 1 102 . 1 1 9 9 GLU H H 1 7.971 . . 1 . . . . 9 E HN . 16492 1 103 . 1 1 9 9 GLU HA H 1 5.245 . . 1 . . . . 9 E HA . 16492 1 104 . 1 1 9 9 GLU HB2 H 1 1.770 . . 2 . . . . 9 E HB1 . 16492 1 105 . 1 1 9 9 GLU HB3 H 1 2.248 . . 2 . . . . 9 E HB2 . 16492 1 106 . 1 1 9 9 GLU HG2 H 1 2.081 . . 2 . . . . 9 E HG1 . 16492 1 107 . 1 1 9 9 GLU HG3 H 1 2.218 . . 2 . . . . 9 E HG2 . 16492 1 108 . 1 1 9 9 GLU C C 13 173.919 . . 1 . . . . 9 E C . 16492 1 109 . 1 1 9 9 GLU CA C 13 54.568 . . 1 . . . . 9 E CA . 16492 1 110 . 1 1 9 9 GLU CB C 13 32.954 . . 1 . . . . 9 E CB . 16492 1 111 . 1 1 9 9 GLU CG C 13 34.894 . . 1 . . . . 9 E CG . 16492 1 112 . 1 1 9 9 GLU N N 15 116.149 . . 1 . . . . 9 E N . 16492 1 113 . 1 1 10 10 VAL H H 1 8.890 . . 1 . . . . 10 V HN . 16492 1 114 . 1 1 10 10 VAL HA H 1 4.678 . . 1 . . . . 10 V HA . 16492 1 115 . 1 1 10 10 VAL HB H 1 2.156 . . 1 . . . . 10 V HB . 16492 1 116 . 1 1 10 10 VAL HG11 H 1 0.815 . . 2 . . . . 10 V HG11 . 16492 1 117 . 1 1 10 10 VAL HG12 H 1 0.815 . . 2 . . . . 10 V HG11 . 16492 1 118 . 1 1 10 10 VAL HG13 H 1 0.815 . . 2 . . . . 10 V HG11 . 16492 1 119 . 1 1 10 10 VAL HG21 H 1 0.923 . . 2 . . . . 10 V HG21 . 16492 1 120 . 1 1 10 10 VAL HG22 H 1 0.923 . . 2 . . . . 10 V HG21 . 16492 1 121 . 1 1 10 10 VAL HG23 H 1 0.923 . . 2 . . . . 10 V HG21 . 16492 1 122 . 1 1 10 10 VAL C C 13 174.763 . . 1 . . . . 10 V C . 16492 1 123 . 1 1 10 10 VAL CA C 13 58.691 . . 1 . . . . 10 V CA . 16492 1 124 . 1 1 10 10 VAL CB C 13 35.877 . . 1 . . . . 10 V CB . 16492 1 125 . 1 1 10 10 VAL CG1 C 13 19.162 . . 1 . . . . 10 V CG1 . 16492 1 126 . 1 1 10 10 VAL CG2 C 13 21.722 . . 1 . . . . 10 V CG2 . 16492 1 127 . 1 1 10 10 VAL N N 15 116.172 . . 1 . . . . 10 V N . 16492 1 128 . 1 1 11 11 ALA H H 1 8.363 . . 1 . . . . 11 A HN . 16492 1 129 . 1 1 11 11 ALA HA H 1 4.101 . . 1 . . . . 11 A HA . 16492 1 130 . 1 1 11 11 ALA HB1 H 1 1.328 . . 1 . . . . 11 A HB1 . 16492 1 131 . 1 1 11 11 ALA HB2 H 1 1.328 . . 1 . . . . 11 A HB1 . 16492 1 132 . 1 1 11 11 ALA HB3 H 1 1.328 . . 1 . . . . 11 A HB1 . 16492 1 133 . 1 1 11 11 ALA C C 13 176.375 . . 1 . . . . 11 A C . 16492 1 134 . 1 1 11 11 ALA CA C 13 52.779 . . 1 . . . . 11 A CA . 16492 1 135 . 1 1 11 11 ALA CB C 13 19.356 . . 1 . . . . 11 A CB . 16492 1 136 . 1 1 11 11 ALA N N 15 124.446 . . 1 . . . . 11 A N . 16492 1 137 . 1 1 12 12 CYS H H 1 8.087 . . 1 . . . . 12 C H . 16492 1 138 . 1 1 12 12 CYS HA H 1 4.432 . . 1 . . . . 12 C HA . 16492 1 139 . 1 1 12 12 CYS HB2 H 1 3.139 . . 2 . . . . 12 C HB2 . 16492 1 140 . 1 1 12 12 CYS HB3 H 1 2.209 . . 2 . . . . 12 C HB3 . 16492 1 141 . 1 1 12 12 CYS CA C 13 56.965 . . 1 . . . . 12 C CA . 16492 1 142 . 1 1 12 12 CYS CB C 13 32.205 . . 1 . . . . 12 C CB . 16492 1 143 . 1 1 12 12 CYS N N 15 125.415 . . 1 . . . . 12 C N . 16492 1 144 . 1 1 13 13 PRO HA H 1 4.525 . . 1 . . . . 13 P HA . 16492 1 145 . 1 1 13 13 PRO HB2 H 1 1.990 . . 2 . . . . 13 P HB1 . 16492 1 146 . 1 1 13 13 PRO HB3 H 1 2.310 . . 2 . . . . 13 P HB2 . 16492 1 147 . 1 1 13 13 PRO HD2 H 1 4.104 . . 2 . . . . 13 P HD1 . 16492 1 148 . 1 1 13 13 PRO HD3 H 1 4.040 . . 2 . . . . 13 P HD2 . 16492 1 149 . 1 1 13 13 PRO HG2 H 1 1.982 . . 2 . . . . 13 P HG1 . 16492 1 150 . 1 1 13 13 PRO HG3 H 1 2.108 . . 2 . . . . 13 P HG2 . 16492 1 151 . 1 1 13 13 PRO C C 13 177.326 . . 1 . . . . 13 P C . 16492 1 152 . 1 1 13 13 PRO CA C 13 63.917 . . 1 . . . . 13 P CA . 16492 1 153 . 1 1 13 13 PRO CB C 13 32.610 . . 1 . . . . 13 P CB . 16492 1 154 . 1 1 13 13 PRO CD C 13 51.285 . . 1 . . . . 13 P CD . 16492 1 155 . 1 1 13 13 PRO CG C 13 26.829 . . 1 . . . . 13 P CG . 16492 1 156 . 1 1 14 14 LYS H H 1 8.887 . . 1 . . . . 14 K HN . 16492 1 157 . 1 1 14 14 LYS HA H 1 4.330 . . 1 . . . . 14 K HA . 16492 1 158 . 1 1 14 14 LYS HB2 H 1 1.708 . . 2 . . . . 14 K HB1 . 16492 1 159 . 1 1 14 14 LYS HB3 H 1 1.892 . . 2 . . . . 14 K HB2 . 16492 1 160 . 1 1 14 14 LYS HD2 H 1 1.670 . . 2 . . . . 14 K HD1 . 16492 1 161 . 1 1 14 14 LYS HD3 H 1 1.710 . . 2 . . . . 14 K HD2 . 16492 1 162 . 1 1 14 14 LYS HE2 H 1 3.003 . . 2 . . . . 14 K HE1 . 16492 1 163 . 1 1 14 14 LYS HE3 H 1 2.956 . . 2 . . . . 14 K HE2 . 16492 1 164 . 1 1 14 14 LYS HG2 H 1 1.459 . . 2 . . . . 14 K HG1 . 16492 1 165 . 1 1 14 14 LYS HG3 H 1 1.422 . . 2 . . . . 14 K HG2 . 16492 1 166 . 1 1 14 14 LYS C C 13 176.934 . . 1 . . . . 14 K C . 16492 1 167 . 1 1 14 14 LYS CA C 13 57.991 . . 1 . . . . 14 K CA . 16492 1 168 . 1 1 14 14 LYS CB C 13 32.974 . . 1 . . . . 14 K CB . 16492 1 169 . 1 1 14 14 LYS CD C 13 28.810 . . 1 . . . . 14 K CD . 16492 1 170 . 1 1 14 14 LYS CE C 13 41.957 . . 1 . . . . 14 K CE . 16492 1 171 . 1 1 14 14 LYS CG C 13 25.319 . . 1 . . . . 14 K CG . 16492 1 172 . 1 1 14 14 LYS N N 15 123.215 . . 1 . . . . 14 K N . 16492 1 173 . 1 1 15 15 CYS H H 1 7.938 . . 1 . . . . 15 C HN . 16492 1 174 . 1 1 15 15 CYS HA H 1 4.893 . . 1 . . . . 15 C HA . 16492 1 175 . 1 1 15 15 CYS HB2 H 1 2.819 . . 2 . . . . 15 C HB1 . 16492 1 176 . 1 1 15 15 CYS HB3 H 1 3.120 . . 2 . . . . 15 C HB2 . 16492 1 177 . 1 1 15 15 CYS C C 13 177.407 . . 1 . . . . 15 C C . 16492 1 178 . 1 1 15 15 CYS CA C 13 57.972 . . 1 . . . . 15 C CA . 16492 1 179 . 1 1 15 15 CYS CB C 13 31.889 . . 1 . . . . 15 C CB . 16492 1 180 . 1 1 15 15 CYS N N 15 115.545 . . 1 . . . . 15 C N . 16492 1 181 . 1 1 16 16 GLU H H 1 8.191 . . 1 . . . . 16 E HN . 16492 1 182 . 1 1 16 16 GLU HA H 1 4.029 . . 1 . . . . 16 E HA . 16492 1 183 . 1 1 16 16 GLU HB2 H 1 2.044 . . 2 . . . . 16 E HB1 . 16492 1 184 . 1 1 16 16 GLU HB3 H 1 2.204 . . 2 . . . . 16 E HB2 . 16492 1 185 . 1 1 16 16 GLU HG2 H 1 2.135 . . 2 . . . . 16 E HG2 . 16492 1 186 . 1 1 16 16 GLU C C 13 176.014 . . 1 . . . . 16 E C . 16492 1 187 . 1 1 16 16 GLU CA C 13 57.727 . . 1 . . . . 16 E CA . 16492 1 188 . 1 1 16 16 GLU CB C 13 27.439 . . 1 . . . . 16 E CB . 16492 1 189 . 1 1 16 16 GLU CG C 13 36.736 . . 1 . . . . 16 E CG . 16492 1 190 . 1 1 16 16 GLU N N 15 124.275 . . 1 . . . . 16 E N . 16492 1 191 . 1 1 17 17 ARG H H 1 7.463 . . 1 . . . . 17 R HN . 16492 1 192 . 1 1 17 17 ARG HA H 1 4.685 . . 1 . . . . 17 R HA . 16492 1 193 . 1 1 17 17 ARG HB2 H 1 2.186 . . 2 . . . . 17 R HB1 . 16492 1 194 . 1 1 17 17 ARG HB3 H 1 2.270 . . 2 . . . . 17 R HB2 . 16492 1 195 . 1 1 17 17 ARG HD2 H 1 3.183 . . 2 . . . . 17 R HD1 . 16492 1 196 . 1 1 17 17 ARG HD3 H 1 3.231 . . 2 . . . . 17 R HD2 . 16492 1 197 . 1 1 17 17 ARG HG2 H 1 1.633 . . 2 . . . . 17 R HG1 . 16492 1 198 . 1 1 17 17 ARG HG3 H 1 1.841 . . 2 . . . . 17 R HG2 . 16492 1 199 . 1 1 17 17 ARG C C 13 176.433 . . 1 . . . . 17 R C . 16492 1 200 . 1 1 17 17 ARG CA C 13 58.797 . . 1 . . . . 17 R CA . 16492 1 201 . 1 1 17 17 ARG CB C 13 30.158 . . 1 . . . . 17 R CB . 16492 1 202 . 1 1 17 17 ARG CD C 13 43.693 . . 1 . . . . 17 R CD . 16492 1 203 . 1 1 17 17 ARG CG C 13 29.468 . . 1 . . . . 17 R CG . 16492 1 204 . 1 1 17 17 ARG N N 15 109.962 . . 1 . . . . 17 R N . 16492 1 205 . 1 1 18 18 ALA H H 1 8.092 . . 1 . . . . 18 A HN . 16492 1 206 . 1 1 18 18 ALA HA H 1 4.269 . . 1 . . . . 18 A HA . 16492 1 207 . 1 1 18 18 ALA HB1 H 1 1.752 . . 1 . . . . 18 A HB1 . 16492 1 208 . 1 1 18 18 ALA HB2 H 1 1.752 . . 1 . . . . 18 A HB1 . 16492 1 209 . 1 1 18 18 ALA HB3 H 1 1.752 . . 1 . . . . 18 A HB1 . 16492 1 210 . 1 1 18 18 ALA C C 13 179.841 . . 1 . . . . 18 A C . 16492 1 211 . 1 1 18 18 ALA CA C 13 54.759 . . 1 . . . . 18 A CA . 16492 1 212 . 1 1 18 18 ALA CB C 13 19.940 . . 1 . . . . 18 A CB . 16492 1 213 . 1 1 18 18 ALA N N 15 124.286 . . 1 . . . . 18 A N . 16492 1 214 . 1 1 19 19 GLY H H 1 9.560 . . 1 . . . . 19 G HN . 16492 1 215 . 1 1 19 19 GLY HA2 H 1 3.337 . . 2 . . . . 19 G HA1 . 16492 1 216 . 1 1 19 19 GLY HA3 H 1 3.933 . . 2 . . . . 19 G HA2 . 16492 1 217 . 1 1 19 19 GLY C C 13 172.659 . . 1 . . . . 19 G C . 16492 1 218 . 1 1 19 19 GLY CA C 13 45.200 . . 1 . . . . 19 G CA . 16492 1 219 . 1 1 19 19 GLY N N 15 108.379 . . 1 . . . . 19 G N . 16492 1 220 . 1 1 20 20 GLU H H 1 7.042 . . 1 . . . . 20 E HN . 16492 1 221 . 1 1 20 20 GLU HA H 1 4.944 . . 1 . . . . 20 E HA . 16492 1 222 . 1 1 20 20 GLU HB2 H 1 1.637 . . 2 . . . . 20 E HB1 . 16492 1 223 . 1 1 20 20 GLU HB3 H 1 1.781 . . 2 . . . . 20 E HB2 . 16492 1 224 . 1 1 20 20 GLU HG2 H 1 1.944 . . 2 . . . . 20 E HG1 . 16492 1 225 . 1 1 20 20 GLU HG3 H 1 1.996 . . 2 . . . . 20 E HG2 . 16492 1 226 . 1 1 20 20 GLU C C 13 173.964 . . 1 . . . . 20 E C . 16492 1 227 . 1 1 20 20 GLU CA C 13 54.160 . . 1 . . . . 20 E CA . 16492 1 228 . 1 1 20 20 GLU CB C 13 33.555 . . 1 . . . . 20 E CB . 16492 1 229 . 1 1 20 20 GLU CG C 13 34.865 . . 1 . . . . 20 E CG . 16492 1 230 . 1 1 20 20 GLU N N 15 118.042 . . 1 . . . . 20 E N . 16492 1 231 . 1 1 21 21 ILE H H 1 8.785 . . 1 . . . . 21 I HN . 16492 1 232 . 1 1 21 21 ILE HA H 1 4.247 . . 1 . . . . 21 I HA . 16492 1 233 . 1 1 21 21 ILE HB H 1 1.806 . . 1 . . . . 21 I HB . 16492 1 234 . 1 1 21 21 ILE HD11 H 1 0.976 . . 1 . . . . 21 I HD11 . 16492 1 235 . 1 1 21 21 ILE HD12 H 1 0.976 . . 1 . . . . 21 I HD11 . 16492 1 236 . 1 1 21 21 ILE HD13 H 1 0.976 . . 1 . . . . 21 I HD11 . 16492 1 237 . 1 1 21 21 ILE HG12 H 1 1.143 . . 1 . . . . 21 I HG11 . 16492 1 238 . 1 1 21 21 ILE HG13 H 1 1.453 . . 1 . . . . 21 I HG12 . 16492 1 239 . 1 1 21 21 ILE HG21 H 1 0.947 . . 2 . . . . 21 I HG21 . 16492 1 240 . 1 1 21 21 ILE HG22 H 1 0.947 . . 2 . . . . 21 I HG21 . 16492 1 241 . 1 1 21 21 ILE HG23 H 1 0.947 . . 2 . . . . 21 I HG21 . 16492 1 242 . 1 1 21 21 ILE C C 13 175.690 . . 1 . . . . 21 I C . 16492 1 243 . 1 1 21 21 ILE CA C 13 60.477 . . 1 . . . . 21 I CA . 16492 1 244 . 1 1 21 21 ILE CB C 13 40.447 . . 1 . . . . 21 I CB . 16492 1 245 . 1 1 21 21 ILE CD1 C 13 14.041 . . 1 . . . . 21 I CD1 . 16492 1 246 . 1 1 21 21 ILE CG1 C 13 27.329 . . 2 . . . . 21 I CG1 . 16492 1 247 . 1 1 21 21 ILE CG2 C 13 17.658 . . 1 . . . . 21 I CG2 . 16492 1 248 . 1 1 21 21 ILE N N 15 121.174 . . 1 . . . . 21 I N . 16492 1 249 . 1 1 22 22 GLU H H 1 9.348 . . 1 . . . . 22 E HN . 16492 1 250 . 1 1 22 22 GLU HA H 1 3.870 . . 1 . . . . 22 E HA . 16492 1 251 . 1 1 22 22 GLU HB2 H 1 2.019 . . 2 . . . . 22 E HB1 . 16492 1 252 . 1 1 22 22 GLU HB3 H 1 2.274 . . 2 . . . . 22 E HB2 . 16492 1 253 . 1 1 22 22 GLU HG2 H 1 2.306 . . 2 . . . . 22 E HG2 . 16492 1 254 . 1 1 22 22 GLU C C 13 176.709 . . 1 . . . . 22 E C . 16492 1 255 . 1 1 22 22 GLU CA C 13 57.213 . . 1 . . . . 22 E CA . 16492 1 256 . 1 1 22 22 GLU CB C 13 27.821 . . 1 . . . . 22 E CB . 16492 1 257 . 1 1 22 22 GLU CG C 13 36.752 . . 1 . . . . 22 E CG . 16492 1 258 . 1 1 22 22 GLU N N 15 126.814 . . 1 . . . . 22 E N . 16492 1 259 . 1 1 23 23 GLY H H 1 8.553 . . 1 . . . . 23 G HN . 16492 1 260 . 1 1 23 23 GLY HA2 H 1 3.648 . . 2 . . . . 23 G HA1 . 16492 1 261 . 1 1 23 23 GLY HA3 H 1 4.170 . . 2 . . . . 23 G HA2 . 16492 1 262 . 1 1 23 23 GLY C C 13 174.162 . . 1 . . . . 23 G C . 16492 1 263 . 1 1 23 23 GLY CA C 13 45.629 . . 1 . . . . 23 G CA . 16492 1 264 . 1 1 23 23 GLY N N 15 104.857 . . 1 . . . . 23 G N . 16492 1 265 . 1 1 24 24 THR H H 1 7.834 . . 1 . . . . 24 T HN . 16492 1 266 . 1 1 24 24 THR HA H 1 4.893 . . 1 . . . . 24 T HA . 16492 1 267 . 1 1 24 24 THR HB H 1 4.187 . . 1 . . . . 24 T HB . 16492 1 268 . 1 1 24 24 THR HG21 H 1 1.294 . . 1 . . . . 24 T HG21 . 16492 1 269 . 1 1 24 24 THR HG22 H 1 1.294 . . 1 . . . . 24 T HG21 . 16492 1 270 . 1 1 24 24 THR HG23 H 1 1.294 . . 1 . . . . 24 T HG21 . 16492 1 271 . 1 1 24 24 THR CA C 13 59.206 . . 1 . . . . 24 T CA . 16492 1 272 . 1 1 24 24 THR CB C 13 70.790 . . 1 . . . . 24 T CB . 16492 1 273 . 1 1 24 24 THR CG2 C 13 21.314 . . 1 . . . . 24 T CG2 . 16492 1 274 . 1 1 24 24 THR N N 15 117.039 . . 1 . . . . 24 T N . 16492 1 275 . 1 1 25 25 PRO HA H 1 4.437 . . 1 . . . . 25 P HA . 16492 1 276 . 1 1 25 25 PRO HB2 H 1 1.775 . . 2 . . . . 25 P HB1 . 16492 1 277 . 1 1 25 25 PRO HB3 H 1 2.164 . . 2 . . . . 25 P HB2 . 16492 1 278 . 1 1 25 25 PRO HD2 H 1 3.706 . . 2 . . . . 25 P HD1 . 16492 1 279 . 1 1 25 25 PRO HD3 H 1 3.938 . . 2 . . . . 25 P HD2 . 16492 1 280 . 1 1 25 25 PRO HG2 H 1 2.023 . . 2 . . . . 25 P HG1 . 16492 1 281 . 1 1 25 25 PRO HG3 H 1 2.125 . . 2 . . . . 25 P HG2 . 16492 1 282 . 1 1 25 25 PRO C C 13 175.922 . . 1 . . . . 25 P C . 16492 1 283 . 1 1 25 25 PRO CA C 13 63.310 . . 1 . . . . 25 P CA . 16492 1 284 . 1 1 25 25 PRO CB C 13 31.743 . . 1 . . . . 25 P CB . 16492 1 285 . 1 1 25 25 PRO CD C 13 51.167 . . 1 . . . . 25 P CD . 16492 1 286 . 1 1 25 25 PRO CG C 13 27.918 . . 1 . . . . 25 P CG . 16492 1 287 . 1 1 26 26 CYS H H 1 8.032 . . 1 . . . . 26 C HN . 16492 1 288 . 1 1 26 26 CYS HA H 1 4.378 . . 1 . . . . 26 C HA . 16492 1 289 . 1 1 26 26 CYS HB2 H 1 2.113 . . 2 . . . . 26 C HB1 . 16492 1 290 . 1 1 26 26 CYS HB3 H 1 3.169 . . 2 . . . . 26 C HB2 . 16492 1 291 . 1 1 26 26 CYS CA C 13 56.868 . . 1 . . . . 26 C CA . 16492 1 292 . 1 1 26 26 CYS CB C 13 31.905 . . 1 . . . . 26 C CB . 16492 1 293 . 1 1 26 26 CYS N N 15 128.718 . . 1 . . . . 26 C N . 16492 1 294 . 1 1 27 27 PRO HA H 1 4.531 . . 1 . . . . 27 P HA . 16492 1 295 . 1 1 27 27 PRO HB2 H 1 2.029 . . 2 . . . . 27 P HB1 . 16492 1 296 . 1 1 27 27 PRO HB3 H 1 2.340 . . 2 . . . . 27 P HB2 . 16492 1 297 . 1 1 27 27 PRO HD2 H 1 4.031 . . 2 . . . . 27 P HD1 . 16492 1 298 . 1 1 27 27 PRO HD3 H 1 3.941 . . 2 . . . . 27 P HD2 . 16492 1 299 . 1 1 27 27 PRO HG2 H 1 1.980 . . 2 . . . . 27 P HG1 . 16492 1 300 . 1 1 27 27 PRO HG3 H 1 2.108 . . 2 . . . . 27 P HG2 . 16492 1 301 . 1 1 27 27 PRO C C 13 178.117 . . 1 . . . . 27 P C . 16492 1 302 . 1 1 27 27 PRO CA C 13 63.851 . . 1 . . . . 27 P CA . 16492 1 303 . 1 1 27 27 PRO CB C 13 32.294 . . 1 . . . . 27 P CB . 16492 1 304 . 1 1 27 27 PRO CD C 13 51.163 . . 1 . . . . 27 P CD . 16492 1 305 . 1 1 27 27 PRO CG C 13 26.829 . . 1 . . . . 27 P CG . 16492 1 306 . 1 1 28 28 ALA H H 1 8.794 . . 1 . . . . 28 A HN . 16492 1 307 . 1 1 28 28 ALA HA H 1 4.356 . . 1 . . . . 28 A HA . 16492 1 308 . 1 1 28 28 ALA HB1 H 1 1.441 . . 1 . . . . 28 A HB1 . 16492 1 309 . 1 1 28 28 ALA HB2 H 1 1.441 . . 1 . . . . 28 A HB1 . 16492 1 310 . 1 1 28 28 ALA HB3 H 1 1.441 . . 1 . . . . 28 A HB1 . 16492 1 311 . 1 1 28 28 ALA C C 13 178.095 . . 1 . . . . 28 A C . 16492 1 312 . 1 1 28 28 ALA CA C 13 54.680 . . 1 . . . . 28 A CA . 16492 1 313 . 1 1 28 28 ALA CB C 13 19.940 . . 1 . . . . 28 A CB . 16492 1 314 . 1 1 28 28 ALA N N 15 126.025 . . 1 . . . . 28 A N . 16492 1 315 . 1 1 29 29 CYS H H 1 7.727 . . 1 . . . . 29 C HN . 16492 1 316 . 1 1 29 29 CYS HA H 1 5.008 . . 1 . . . . 29 C HA . 16492 1 317 . 1 1 29 29 CYS HB2 H 1 2.695 . . 2 . . . . 29 C HB1 . 16492 1 318 . 1 1 29 29 CYS HB3 H 1 3.366 . . 2 . . . . 29 C HB2 . 16492 1 319 . 1 1 29 29 CYS C C 13 178.081 . . 1 . . . . 29 C C . 16492 1 320 . 1 1 29 29 CYS CA C 13 57.226 . . 1 . . . . 29 C CA . 16492 1 321 . 1 1 29 29 CYS CB C 13 31.847 . . 1 . . . . 29 C CB . 16492 1 322 . 1 1 29 29 CYS N N 15 114.109 . . 1 . . . . 29 C N . 16492 1 323 . 1 1 30 30 SER H H 1 7.891 . . 1 . . . . 30 S HN . 16492 1 324 . 1 1 30 30 SER HA H 1 4.225 . . 1 . . . . 30 S HA . 16492 1 325 . 1 1 30 30 SER HB2 H 1 4.117 . . 2 . . . . 30 S HB1 . 16492 1 326 . 1 1 30 30 SER HB3 H 1 4.234 . . 2 . . . . 30 S HB2 . 16492 1 327 . 1 1 30 30 SER C C 13 174.473 . . 1 . . . . 30 S C . 16492 1 328 . 1 1 30 30 SER CA C 13 59.320 . . 1 . . . . 30 S CA . 16492 1 329 . 1 1 30 30 SER CB C 13 62.046 . . 1 . . . . 30 S CB . 16492 1 330 . 1 1 30 30 SER N N 15 119.353 . . 1 . . . . 30 S N . 16492 1 331 . 1 1 31 31 GLY H H 1 8.340 . . 1 . . . . 31 G HN . 16492 1 332 . 1 1 31 31 GLY HA2 H 1 4.318 . . 2 . . . . 31 G HA1 . 16492 1 333 . 1 1 31 31 GLY HA3 H 1 4.551 . . 2 . . . . 31 G HA2 . 16492 1 334 . 1 1 31 31 GLY C C 13 174.709 . . 1 . . . . 31 G C . 16492 1 335 . 1 1 31 31 GLY CA C 13 44.907 . . 1 . . . . 31 G CA . 16492 1 336 . 1 1 31 31 GLY N N 15 107.525 . . 1 . . . . 31 G N . 16492 1 337 . 1 1 32 32 LYS H H 1 7.796 . . 1 . . . . 32 K HN . 16492 1 338 . 1 1 32 32 LYS HA H 1 4.291 . . 1 . . . . 32 K HA . 16492 1 339 . 1 1 32 32 LYS HB2 H 1 1.969 . . 2 . . . . 32 K HB1 . 16492 1 340 . 1 1 32 32 LYS HB3 H 1 2.249 . . 2 . . . . 32 K HB2 . 16492 1 341 . 1 1 32 32 LYS HD2 H 1 1.710 . . 2 . . . . 32 K HD2 . 16492 1 342 . 1 1 32 32 LYS HE2 H 1 3.098 . . 2 . . . . 32 K HE2 . 16492 1 343 . 1 1 32 32 LYS HG2 H 1 1.605 . . 2 . . . . 32 K HG1 . 16492 1 344 . 1 1 32 32 LYS HG3 H 1 1.739 . . 2 . . . . 32 K HG2 . 16492 1 345 . 1 1 32 32 LYS C C 13 178.346 . . 1 . . . . 32 K C . 16492 1 346 . 1 1 32 32 LYS CA C 13 57.965 . . 1 . . . . 32 K CA . 16492 1 347 . 1 1 32 32 LYS CB C 13 34.130 . . 1 . . . . 32 K CB . 16492 1 348 . 1 1 32 32 LYS CD C 13 29.150 . . 1 . . . . 32 K CD . 16492 1 349 . 1 1 32 32 LYS CE C 13 42.089 . . 1 . . . . 32 K CE . 16492 1 350 . 1 1 32 32 LYS CG C 13 25.630 . . 1 . . . . 32 K CG . 16492 1 351 . 1 1 32 32 LYS N N 15 119.832 . . 1 . . . . 32 K N . 16492 1 352 . 1 1 33 33 GLY H H 1 10.109 . . 1 . . . . 33 G HN . 16492 1 353 . 1 1 33 33 GLY HA2 H 1 3.497 . . 2 . . . . 33 G HA1 . 16492 1 354 . 1 1 33 33 GLY HA3 H 1 3.984 . . 2 . . . . 33 G HA2 . 16492 1 355 . 1 1 33 33 GLY C C 13 171.673 . . 1 . . . . 33 G C . 16492 1 356 . 1 1 33 33 GLY CA C 13 45.147 . . 1 . . . . 33 G CA . 16492 1 357 . 1 1 33 33 GLY N N 15 112.494 . . 1 . . . . 33 G N . 16492 1 358 . 1 1 34 34 VAL H H 1 6.803 . . 1 . . . . 34 V HN . 16492 1 359 . 1 1 34 34 VAL HA H 1 5.104 . . 1 . . . . 34 V HA . 16492 1 360 . 1 1 34 34 VAL HB H 1 1.955 . . 1 . . . . 34 V HB . 16492 1 361 . 1 1 34 34 VAL HG11 H 1 0.769 . . 2 . . . . 34 V HG11 . 16492 1 362 . 1 1 34 34 VAL HG12 H 1 0.769 . . 2 . . . . 34 V HG11 . 16492 1 363 . 1 1 34 34 VAL HG13 H 1 0.769 . . 2 . . . . 34 V HG11 . 16492 1 364 . 1 1 34 34 VAL HG21 H 1 0.821 . . 2 . . . . 34 V HG21 . 16492 1 365 . 1 1 34 34 VAL HG22 H 1 0.821 . . 2 . . . . 34 V HG21 . 16492 1 366 . 1 1 34 34 VAL HG23 H 1 0.821 . . 2 . . . . 34 V HG21 . 16492 1 367 . 1 1 34 34 VAL C C 13 173.576 . . 1 . . . . 34 V C . 16492 1 368 . 1 1 34 34 VAL CA C 13 57.972 . . 1 . . . . 34 V CA . 16492 1 369 . 1 1 34 34 VAL CB C 13 36.665 . . 1 . . . . 34 V CB . 16492 1 370 . 1 1 34 34 VAL CG1 C 13 17.554 . . 1 . . . . 34 V CG1 . 16492 1 371 . 1 1 34 34 VAL CG2 C 13 21.904 . . 1 . . . . 34 V CG2 . 16492 1 372 . 1 1 34 34 VAL N N 15 110.007 . . 1 . . . . 34 V N . 16492 1 373 . 1 1 35 35 ILE H H 1 9.111 . . 1 . . . . 35 I HN . 16492 1 374 . 1 1 35 35 ILE HA H 1 4.512 . . 1 . . . . 35 I HA . 16492 1 375 . 1 1 35 35 ILE HB H 1 1.864 . . 1 . . . . 35 I HB . 16492 1 376 . 1 1 35 35 ILE HD11 H 1 0.911 . . 1 . . . . 35 I HD11 . 16492 1 377 . 1 1 35 35 ILE HD12 H 1 0.911 . . 1 . . . . 35 I HD11 . 16492 1 378 . 1 1 35 35 ILE HD13 H 1 0.911 . . 1 . . . . 35 I HD11 . 16492 1 379 . 1 1 35 35 ILE HG12 H 1 1.039 . . 1 . . . . 35 I HG11 . 16492 1 380 . 1 1 35 35 ILE HG13 H 1 1.401 . . 1 . . . . 35 I HG12 . 16492 1 381 . 1 1 35 35 ILE HG21 H 1 1.009 . . 2 . . . . 35 I HG21 . 16492 1 382 . 1 1 35 35 ILE HG22 H 1 1.009 . . 2 . . . . 35 I HG21 . 16492 1 383 . 1 1 35 35 ILE HG23 H 1 1.009 . . 2 . . . . 35 I HG21 . 16492 1 384 . 1 1 35 35 ILE C C 13 175.232 . . 1 . . . . 35 I C . 16492 1 385 . 1 1 35 35 ILE CA C 13 59.300 . . 1 . . . . 35 I CA . 16492 1 386 . 1 1 35 35 ILE CB C 13 40.804 . . 1 . . . . 35 I CB . 16492 1 387 . 1 1 35 35 ILE CD1 C 13 13.451 . . 1 . . . . 35 I CD1 . 16492 1 388 . 1 1 35 35 ILE CG1 C 13 27.082 . . 2 . . . . 35 I CG1 . 16492 1 389 . 1 1 35 35 ILE CG2 C 13 17.878 . . 1 . . . . 35 I CG2 . 16492 1 390 . 1 1 35 35 ILE N N 15 118.666 . . 1 . . . . 35 I N . 16492 1 391 . 1 1 36 36 LEU H H 1 8.253 . . 1 . . . . 36 L HN . 16492 1 392 . 1 1 36 36 LEU HA H 1 4.736 . . 1 . . . . 36 L HA . 16492 1 393 . 1 1 36 36 LEU HB2 H 1 1.407 . . 2 . . . . 36 L HB2 . 16492 1 394 . 1 1 36 36 LEU HD11 H 1 0.561 . . 2 . . . . 36 L HD11 . 16492 1 395 . 1 1 36 36 LEU HD12 H 1 0.561 . . 2 . . . . 36 L HD11 . 16492 1 396 . 1 1 36 36 LEU HD13 H 1 0.561 . . 2 . . . . 36 L HD11 . 16492 1 397 . 1 1 36 36 LEU HD21 H 1 0.455 . . 2 . . . . 36 L HD21 . 16492 1 398 . 1 1 36 36 LEU HD22 H 1 0.455 . . 2 . . . . 36 L HD21 . 16492 1 399 . 1 1 36 36 LEU HD23 H 1 0.455 . . 2 . . . . 36 L HD21 . 16492 1 400 . 1 1 36 36 LEU HG H 1 1.649 . . 1 . . . . 36 L HG . 16492 1 401 . 1 1 36 36 LEU C C 13 178.384 . . 1 . . . . 36 L C . 16492 1 402 . 1 1 36 36 LEU CA C 13 55.632 . . 1 . . . . 36 L CA . 16492 1 403 . 1 1 36 36 LEU CB C 13 42.625 . . 1 . . . . 36 L CB . 16492 1 404 . 1 1 36 36 LEU CD1 C 13 25.352 . . 1 . . . . 36 L CD1 . 16492 1 405 . 1 1 36 36 LEU CD2 C 13 24.282 . . 1 . . . . 36 L CD2 . 16492 1 406 . 1 1 36 36 LEU CG C 13 28.139 . . 1 . . . . 36 L CG . 16492 1 407 . 1 1 36 36 LEU N N 15 124.662 . . 1 . . . . 36 L N . 16492 1 408 . 1 1 37 37 THR H H 1 7.671 . . 1 . . . . 37 T HN . 16492 1 409 . 1 1 37 37 THR HA H 1 4.482 . . 1 . . . . 37 T HA . 16492 1 410 . 1 1 37 37 THR HB H 1 4.825 . . 1 . . . . 37 T HB . 16492 1 411 . 1 1 37 37 THR HG21 H 1 1.062 . . 1 . . . . 37 T HG21 . 16492 1 412 . 1 1 37 37 THR HG22 H 1 1.062 . . 1 . . . . 37 T HG21 . 16492 1 413 . 1 1 37 37 THR HG23 H 1 1.062 . . 1 . . . . 37 T HG21 . 16492 1 414 . 1 1 37 37 THR C C 13 175.233 . . 1 . . . . 37 T C . 16492 1 415 . 1 1 37 37 THR CA C 13 59.828 . . 1 . . . . 37 T CA . 16492 1 416 . 1 1 37 37 THR CB C 13 71.384 . . 1 . . . . 37 T CB . 16492 1 417 . 1 1 37 37 THR CG2 C 13 21.651 . . 1 . . . . 37 T CG2 . 16492 1 418 . 1 1 37 37 THR N N 15 111.193 . . 1 . . . . 37 T N . 16492 1 419 . 1 1 38 38 ALA H H 1 8.896 . . 1 . . . . 38 A HN . 16492 1 420 . 1 1 38 38 ALA HA H 1 4.343 . . 1 . . . . 38 A HA . 16492 1 421 . 1 1 38 38 ALA HB1 H 1 1.542 . . 1 . . . . 38 A HB1 . 16492 1 422 . 1 1 38 38 ALA HB2 H 1 1.542 . . 1 . . . . 38 A HB1 . 16492 1 423 . 1 1 38 38 ALA HB3 H 1 1.542 . . 1 . . . . 38 A HB1 . 16492 1 424 . 1 1 38 38 ALA C C 13 181.063 . . 1 . . . . 38 A C . 16492 1 425 . 1 1 38 38 ALA CA C 13 55.954 . . 1 . . . . 38 A CA . 16492 1 426 . 1 1 38 38 ALA CB C 13 17.878 . . 1 . . . . 38 A CB . 16492 1 427 . 1 1 38 38 ALA N N 15 123.351 . . 1 . . . . 38 A N . 16492 1 428 . 1 1 39 39 GLN H H 1 8.642 . . 1 . . . . 39 Q HN . 16492 1 429 . 1 1 39 39 GLN HA H 1 4.577 . . 1 . . . . 39 Q HA . 16492 1 430 . 1 1 39 39 GLN HB2 H 1 2.105 . . 2 . . . . 39 Q HB1 . 16492 1 431 . 1 1 39 39 GLN HB3 H 1 2.316 . . 2 . . . . 39 Q HB2 . 16492 1 432 . 1 1 39 39 GLN HE21 H 1 7.105 . . 2 . . . . 39 Q HE21 . 16492 1 433 . 1 1 39 39 GLN HE22 H 1 8.306 . . 2 . . . . 39 Q HE22 . 16492 1 434 . 1 1 39 39 GLN HG2 H 1 2.170 . . 2 . . . . 39 Q HG2 . 16492 1 435 . 1 1 39 39 GLN C C 13 178.992 . . 1 . . . . 39 Q C . 16492 1 436 . 1 1 39 39 GLN CA C 13 58.440 . . 1 . . . . 39 Q CA . 16492 1 437 . 1 1 39 39 GLN CB C 13 29.403 . . 1 . . . . 39 Q CB . 16492 1 438 . 1 1 39 39 GLN CG C 13 35.310 . . 1 . . . . 39 Q CG . 16492 1 439 . 1 1 39 39 GLN N N 15 119.307 . . 1 . . . . 39 Q N . 16492 1 440 . 1 1 39 39 GLN NE2 N 15 112.828 . . 1 . . . . 39 Q NE2 . 16492 1 441 . 1 1 40 40 GLY H H 1 8.413 . . 1 . . . . 40 G HN . 16492 1 442 . 1 1 40 40 GLY HA2 H 1 3.648 . . 2 . . . . 40 G HA1 . 16492 1 443 . 1 1 40 40 GLY HA3 H 1 4.292 . . 2 . . . . 40 G HA2 . 16492 1 444 . 1 1 40 40 GLY C C 13 175.273 . . 1 . . . . 40 G C . 16492 1 445 . 1 1 40 40 GLY CA C 13 48.381 . . 1 . . . . 40 G CA . 16492 1 446 . 1 1 40 40 GLY N N 15 111.310 . . 1 . . . . 40 G N . 16492 1 447 . 1 1 41 41 TYR H H 1 9.067 . . 1 . . . . 41 Y HN . 16492 1 448 . 1 1 41 41 TYR HA H 1 4.180 . . 1 . . . . 41 Y HA . 16492 1 449 . 1 1 41 41 TYR HB2 H 1 3.061 . . 2 . . . . 41 Y HB1 . 16492 1 450 . 1 1 41 41 TYR HB3 H 1 3.175 . . 2 . . . . 41 Y HB2 . 16492 1 451 . 1 1 41 41 TYR HD1 H 1 7.070 . . 3 . . . . 41 Y HD1 . 16492 1 452 . 1 1 41 41 TYR HE1 H 1 6.780 . . 3 . . . . 41 Y HE1 . 16492 1 453 . 1 1 41 41 TYR C C 13 177.744 . . 1 . . . . 41 Y C . 16492 1 454 . 1 1 41 41 TYR CA C 13 62.940 . . 1 . . . . 41 Y CA . 16492 1 455 . 1 1 41 41 TYR CB C 13 38.260 . . 1 . . . . 41 Y CB . 16492 1 456 . 1 1 41 41 TYR CD1 C 13 133.320 . . 3 . . . . 41 Y CD1 . 16492 1 457 . 1 1 41 41 TYR CE1 C 13 118.480 . . 3 . . . . 41 Y CE1 . 16492 1 458 . 1 1 41 41 TYR N N 15 122.451 . . 1 . . . . 41 Y N . 16492 1 459 . 1 1 42 42 THR H H 1 8.251 . . 1 . . . . 42 T HN . 16492 1 460 . 1 1 42 42 THR HA H 1 3.934 . . 1 . . . . 42 T HA . 16492 1 461 . 1 1 42 42 THR HB H 1 4.309 . . 1 . . . . 42 T HB . 16492 1 462 . 1 1 42 42 THR HG21 H 1 1.200 . . 1 . . . . 42 T HG21 . 16492 1 463 . 1 1 42 42 THR HG22 H 1 1.200 . . 1 . . . . 42 T HG21 . 16492 1 464 . 1 1 42 42 THR HG23 H 1 1.200 . . 1 . . . . 42 T HG21 . 16492 1 465 . 1 1 42 42 THR C C 13 176.839 . . 1 . . . . 42 T C . 16492 1 466 . 1 1 42 42 THR CA C 13 67.453 . . 1 . . . . 42 T CA . 16492 1 467 . 1 1 42 42 THR CB C 13 69.179 . . 1 . . . . 42 T CB . 16492 1 468 . 1 1 42 42 THR CG2 C 13 20.503 . . 1 . . . . 42 T CG2 . 16492 1 469 . 1 1 42 42 THR N N 15 116.446 . . 1 . . . . 42 T N . 16492 1 470 . 1 1 43 43 LEU H H 1 7.629 . . 1 . . . . 43 L HN . 16492 1 471 . 1 1 43 43 LEU HA H 1 4.122 . . 1 . . . . 43 L HA . 16492 1 472 . 1 1 43 43 LEU HB2 H 1 1.615 . . 2 . . . . 43 L HB1 . 16492 1 473 . 1 1 43 43 LEU HB3 H 1 1.877 . . 2 . . . . 43 L HB2 . 16492 1 474 . 1 1 43 43 LEU HD11 H 1 0.818 . . 2 . . . . 43 L HD11 . 16492 1 475 . 1 1 43 43 LEU HD12 H 1 0.818 . . 2 . . . . 43 L HD11 . 16492 1 476 . 1 1 43 43 LEU HD13 H 1 0.818 . . 2 . . . . 43 L HD11 . 16492 1 477 . 1 1 43 43 LEU HD21 H 1 0.769 . . 2 . . . . 43 L HD21 . 16492 1 478 . 1 1 43 43 LEU HD22 H 1 0.769 . . 2 . . . . 43 L HD21 . 16492 1 479 . 1 1 43 43 LEU HD23 H 1 0.769 . . 2 . . . . 43 L HD21 . 16492 1 480 . 1 1 43 43 LEU HG H 1 1.780 . . 1 . . . . 43 L HG . 16492 1 481 . 1 1 43 43 LEU C C 13 177.633 . . 1 . . . . 43 L C . 16492 1 482 . 1 1 43 43 LEU CA C 13 58.216 . . 1 . . . . 43 L CA . 16492 1 483 . 1 1 43 43 LEU CB C 13 42.488 . . 1 . . . . 43 L CB . 16492 1 484 . 1 1 43 43 LEU CD1 C 13 25.138 . . 1 . . . . 43 L CD1 . 16492 1 485 . 1 1 43 43 LEU CD2 C 13 23.939 . . 1 . . . . 43 L CD2 . 16492 1 486 . 1 1 43 43 LEU CG C 13 27.283 . . 1 . . . . 43 L CG . 16492 1 487 . 1 1 43 43 LEU N N 15 120.003 . . 1 . . . . 43 L N . 16492 1 488 . 1 1 44 44 LEU H H 1 8.483 . . 1 . . . . 44 L HN . 16492 1 489 . 1 1 44 44 LEU HA H 1 4.009 . . 1 . . . . 44 L HA . 16492 1 490 . 1 1 44 44 LEU HB2 H 1 1.613 . . 2 . . . . 44 L HB1 . 16492 1 491 . 1 1 44 44 LEU HB3 H 1 1.819 . . 2 . . . . 44 L HB2 . 16492 1 492 . 1 1 44 44 LEU HD11 H 1 0.758 . . 2 . . . . 44 L HD11 . 16492 1 493 . 1 1 44 44 LEU HD12 H 1 0.758 . . 2 . . . . 44 L HD11 . 16492 1 494 . 1 1 44 44 LEU HD13 H 1 0.758 . . 2 . . . . 44 L HD11 . 16492 1 495 . 1 1 44 44 LEU HD21 H 1 0.719 . . 2 . . . . 44 L HD21 . 16492 1 496 . 1 1 44 44 LEU HD22 H 1 0.719 . . 2 . . . . 44 L HD21 . 16492 1 497 . 1 1 44 44 LEU HD23 H 1 0.719 . . 2 . . . . 44 L HD21 . 16492 1 498 . 1 1 44 44 LEU HG H 1 1.700 . . 1 . . . . 44 L HG . 16492 1 499 . 1 1 44 44 LEU C C 13 178.271 . . 1 . . . . 44 L C . 16492 1 500 . 1 1 44 44 LEU CA C 13 58.493 . . 1 . . . . 44 L CA . 16492 1 501 . 1 1 44 44 LEU CB C 13 42.329 . . 1 . . . . 44 L CB . 16492 1 502 . 1 1 44 44 LEU CD1 C 13 25.650 . . 1 . . . . 44 L CD1 . 16492 1 503 . 1 1 44 44 LEU CD2 C 13 24.425 . . 1 . . . . 44 L CD2 . 16492 1 504 . 1 1 44 44 LEU CG C 13 27.030 . . 1 . . . . 44 L CG . 16492 1 505 . 1 1 44 44 LEU N N 15 120.208 . . 1 . . . . 44 L N . 16492 1 506 . 1 1 45 45 ASP H H 1 8.829 . . 1 . . . . 45 D HN . 16492 1 507 . 1 1 45 45 ASP HA H 1 4.316 . . 1 . . . . 45 D HA . 16492 1 508 . 1 1 45 45 ASP HB2 H 1 2.574 . . 2 . . . . 45 D HB2 . 16492 1 509 . 1 1 45 45 ASP C C 13 178.078 . . 1 . . . . 45 D C . 16492 1 510 . 1 1 45 45 ASP CA C 13 57.589 . . 1 . . . . 45 D CA . 16492 1 511 . 1 1 45 45 ASP CB C 13 41.571 . . 1 . . . . 45 D CB . 16492 1 512 . 1 1 45 45 ASP N N 15 119.159 . . 1 . . . . 45 D N . 16492 1 513 . 1 1 46 46 PHE H H 1 7.385 . . 1 . . . . 46 F HN . 16492 1 514 . 1 1 46 46 PHE HA H 1 4.408 . . 1 . . . . 46 F HA . 16492 1 515 . 1 1 46 46 PHE HB2 H 1 3.238 . . 2 . . . . 46 F HB1 . 16492 1 516 . 1 1 46 46 PHE HB3 H 1 3.462 . . 2 . . . . 46 F HB2 . 16492 1 517 . 1 1 46 46 PHE HD1 H 1 7.225 . . 3 . . . . 46 F HD1 . 16492 1 518 . 1 1 46 46 PHE HE1 H 1 7.100 . . 3 . . . . 46 F HE1 . 16492 1 519 . 1 1 46 46 PHE HZ H 1 6.930 . . 1 . . . . 46 F HZ . 16492 1 520 . 1 1 46 46 PHE C C 13 176.336 . . 1 . . . . 46 F C . 16492 1 521 . 1 1 46 46 PHE CA C 13 61.310 . . 1 . . . . 46 F CA . 16492 1 522 . 1 1 46 46 PHE CB C 13 39.664 . . 1 . . . . 46 F CB . 16492 1 523 . 1 1 46 46 PHE CD1 C 13 133.380 . . 3 . . . . 46 F CD1 . 16492 1 524 . 1 1 46 46 PHE CE1 C 13 131.700 . . 3 . . . . 46 F CE1 . 16492 1 525 . 1 1 46 46 PHE CZ C 13 129.750 . . 1 . . . . 46 F CZ . 16492 1 526 . 1 1 46 46 PHE N N 15 118.338 . . 1 . . . . 46 F N . 16492 1 527 . 1 1 47 47 ILE H H 1 8.114 . . 1 . . . . 47 I HN . 16492 1 528 . 1 1 47 47 ILE HA H 1 3.450 . . 1 . . . . 47 I HA . 16492 1 529 . 1 1 47 47 ILE HB H 1 2.258 . . 1 . . . . 47 I HB . 16492 1 530 . 1 1 47 47 ILE HD11 H 1 0.923 . . 1 . . . . 47 I HD11 . 16492 1 531 . 1 1 47 47 ILE HD12 H 1 0.923 . . 1 . . . . 47 I HD11 . 16492 1 532 . 1 1 47 47 ILE HD13 H 1 0.923 . . 1 . . . . 47 I HD11 . 16492 1 533 . 1 1 47 47 ILE HG12 H 1 1.686 . . 1 . . . . 47 I HG11 . 16492 1 534 . 1 1 47 47 ILE HG13 H 1 1.763 . . 1 . . . . 47 I HG12 . 16492 1 535 . 1 1 47 47 ILE HG21 H 1 0.936 . . 2 . . . . 47 I HG21 . 16492 1 536 . 1 1 47 47 ILE HG22 H 1 0.936 . . 2 . . . . 47 I HG21 . 16492 1 537 . 1 1 47 47 ILE HG23 H 1 0.936 . . 2 . . . . 47 I HG21 . 16492 1 538 . 1 1 47 47 ILE C C 13 177.758 . . 1 . . . . 47 I C . 16492 1 539 . 1 1 47 47 ILE CA C 13 62.826 . . 1 . . . . 47 I CA . 16492 1 540 . 1 1 47 47 ILE CB C 13 36.752 . . 1 . . . . 47 I CB . 16492 1 541 . 1 1 47 47 ILE CD1 C 13 11.306 . . 1 . . . . 47 I CD1 . 16492 1 542 . 1 1 47 47 ILE CG1 C 13 28.401 . . 2 . . . . 47 I CG1 . 16492 1 543 . 1 1 47 47 ILE CG2 C 13 18.663 . . 1 . . . . 47 I CG2 . 16492 1 544 . 1 1 47 47 ILE N N 15 118.213 . . 1 . . . . 47 I N . 16492 1 545 . 1 1 48 48 GLN H H 1 8.743 . . 1 . . . . 48 Q HN . 16492 1 546 . 1 1 48 48 GLN HA H 1 3.858 . . 1 . . . . 48 Q HA . 16492 1 547 . 1 1 48 48 GLN HB2 H 1 2.088 . . 2 . . . . 48 Q HB1 . 16492 1 548 . 1 1 48 48 GLN HB3 H 1 2.221 . . 2 . . . . 48 Q HB2 . 16492 1 549 . 1 1 48 48 GLN HE21 H 1 7.168 . . 2 . . . . 48 Q HE21 . 16492 1 550 . 1 1 48 48 GLN HE22 H 1 6.783 . . 2 . . . . 48 Q HE22 . 16492 1 551 . 1 1 48 48 GLN HG2 H 1 2.357 . . 2 . . . . 48 Q HG1 . 16492 1 552 . 1 1 48 48 GLN HG3 H 1 2.538 . . 2 . . . . 48 Q HG2 . 16492 1 553 . 1 1 48 48 GLN C C 13 178.092 . . 1 . . . . 48 Q C . 16492 1 554 . 1 1 48 48 GLN CA C 13 59.544 . . 1 . . . . 48 Q CA . 16492 1 555 . 1 1 48 48 GLN CB C 13 28.706 . . 1 . . . . 48 Q CB . 16492 1 556 . 1 1 48 48 GLN CG C 13 34.837 . . 1 . . . . 48 Q CG . 16492 1 557 . 1 1 48 48 GLN N N 15 117.654 . . 1 . . . . 48 Q N . 16492 1 558 . 1 1 48 48 GLN NE2 N 15 110.703 . . 1 . . . . 48 Q NE2 . 16492 1 559 . 1 1 49 49 LYS H H 1 7.645 . . 1 . . . . 49 K HN . 16492 1 560 . 1 1 49 49 LYS HA H 1 3.928 . . 1 . . . . 49 K HA . 16492 1 561 . 1 1 49 49 LYS HB2 H 1 1.442 . . 2 . . . . 49 K HB1 . 16492 1 562 . 1 1 49 49 LYS HB3 H 1 1.718 . . 2 . . . . 49 K HB2 . 16492 1 563 . 1 1 49 49 LYS HD2 H 1 1.518 . . 2 . . . . 49 K HD2 . 16492 1 564 . 1 1 49 49 LYS HE2 H 1 2.808 . . 2 . . . . 49 K HE1 . 16492 1 565 . 1 1 49 49 LYS HE3 H 1 2.881 . . 2 . . . . 49 K HE2 . 16492 1 566 . 1 1 49 49 LYS HG2 H 1 0.898 . . 2 . . . . 49 K HG1 . 16492 1 567 . 1 1 49 49 LYS HG3 H 1 1.095 . . 2 . . . . 49 K HG2 . 16492 1 568 . 1 1 49 49 LYS C C 13 177.679 . . 1 . . . . 49 K C . 16492 1 569 . 1 1 49 49 LYS CA C 13 58.737 . . 1 . . . . 49 K CA . 16492 1 570 . 1 1 49 49 LYS CB C 13 32.485 . . 1 . . . . 49 K CB . 16492 1 571 . 1 1 49 49 LYS CD C 13 29.727 . . 1 . . . . 49 K CD . 16492 1 572 . 1 1 49 49 LYS CE C 13 41.805 . . 1 . . . . 49 K CE . 16492 1 573 . 1 1 49 49 LYS CG C 13 24.788 . . 1 . . . . 49 K CG . 16492 1 574 . 1 1 49 49 LYS N N 15 117.574 . . 1 . . . . 49 K N . 16492 1 575 . 1 1 50 50 HIS H H 1 6.994 . . 1 . . . . 50 H HN . 16492 1 576 . 1 1 50 50 HIS HA H 1 4.490 . . 1 . . . . 50 H HA . 16492 1 577 . 1 1 50 50 HIS HB2 H 1 2.268 . . 2 . . . . 50 H HB1 . 16492 1 578 . 1 1 50 50 HIS HB3 H 1 2.993 . . 2 . . . . 50 H HB2 . 16492 1 579 . 1 1 50 50 HIS HD2 H 1 6.610 . . 3 . . . . 50 H HD2 . 16492 1 580 . 1 1 50 50 HIS HE1 H 1 8.110 . . 3 . . . . 50 H HE1 . 16492 1 581 . 1 1 50 50 HIS C C 13 175.910 . . 1 . . . . 50 H C . 16492 1 582 . 1 1 50 50 HIS CA C 13 57.510 . . 1 . . . . 50 H CA . 16492 1 583 . 1 1 50 50 HIS CB C 13 33.401 . . 1 . . . . 50 H CB . 16492 1 584 . 1 1 50 50 HIS CD2 C 13 121.500 . . 1 . . . . 50 H CD2 . 16492 1 585 . 1 1 50 50 HIS CE1 C 13 136.500 . . 1 . . . . 50 H CE1 . 16492 1 586 . 1 1 50 50 HIS N N 15 114.793 . . 1 . . . . 50 H N . 16492 1 587 . 1 1 51 51 LEU H H 1 8.018 . . 1 . . . . 51 L HN . 16492 1 588 . 1 1 51 51 LEU HA H 1 4.232 . . 1 . . . . 51 L HA . 16492 1 589 . 1 1 51 51 LEU HB2 H 1 1.615 . . 2 . . . . 51 L HB1 . 16492 1 590 . 1 1 51 51 LEU HB3 H 1 1.659 . . 2 . . . . 51 L HB2 . 16492 1 591 . 1 1 51 51 LEU HD11 H 1 0.781 . . 2 . . . . 51 L HD11 . 16492 1 592 . 1 1 51 51 LEU HD12 H 1 0.781 . . 2 . . . . 51 L HD11 . 16492 1 593 . 1 1 51 51 LEU HD13 H 1 0.781 . . 2 . . . . 51 L HD11 . 16492 1 594 . 1 1 51 51 LEU HD21 H 1 0.719 . . 2 . . . . 51 L HD21 . 16492 1 595 . 1 1 51 51 LEU HD22 H 1 0.719 . . 2 . . . . 51 L HD21 . 16492 1 596 . 1 1 51 51 LEU HD23 H 1 0.719 . . 2 . . . . 51 L HD21 . 16492 1 597 . 1 1 51 51 LEU HG H 1 1.711 . . 1 . . . . 51 L HG . 16492 1 598 . 1 1 51 51 LEU C C 13 176.720 . . 1 . . . . 51 L C . 16492 1 599 . 1 1 51 51 LEU CA C 13 56.244 . . 1 . . . . 51 L CA . 16492 1 600 . 1 1 51 51 LEU CB C 13 42.466 . . 1 . . . . 51 L CB . 16492 1 601 . 1 1 51 51 LEU CD1 C 13 24.840 . . 1 . . . . 51 L CD1 . 16492 1 602 . 1 1 51 51 LEU CD2 C 13 24.503 . . 1 . . . . 51 L CD2 . 16492 1 603 . 1 1 51 51 LEU CG C 13 26.661 . . 1 . . . . 51 L CG . 16492 1 604 . 1 1 51 51 LEU N N 15 121.778 . . 1 . . . . 51 L N . 16492 1 605 . 1 1 52 52 ASN H H 1 8.247 . . 1 . . . . 52 N HN . 16492 1 606 . 1 1 52 52 ASN HA H 1 4.681 . . 1 . . . . 52 N HA . 16492 1 607 . 1 1 52 52 ASN HB2 H 1 2.780 . . 2 . . . . 52 N HB1 . 16492 1 608 . 1 1 52 52 ASN HB3 H 1 2.896 . . 2 . . . . 52 N HB2 . 16492 1 609 . 1 1 52 52 ASN HD21 H 1 6.816 . . 2 . . . . 52 N HD21 . 16492 1 610 . 1 1 52 52 ASN HD22 H 1 7.490 . . 2 . . . . 52 N HD22 . 16492 1 611 . 1 1 52 52 ASN C C 13 173.916 . . 1 . . . . 52 N C . 16492 1 612 . 1 1 52 52 ASN CA C 13 53.643 . . 1 . . . . 52 N CA . 16492 1 613 . 1 1 52 52 ASN CB C 13 38.782 . . 1 . . . . 52 N CB . 16492 1 614 . 1 1 52 52 ASN N N 15 120.775 . . 1 . . . . 52 N N . 16492 1 615 . 1 1 52 52 ASN ND2 N 15 112.777 . . 1 . . . . 52 N ND2 . 16492 1 616 . 1 1 53 53 LYS H H 1 7.683 . . 1 . . . . 53 K HN . 16492 1 617 . 1 1 53 53 LYS HA H 1 4.194 . . 1 . . . . 53 K HA . 16492 1 618 . 1 1 53 53 LYS HB2 H 1 1.684 . . 2 . . . . 53 K HB1 . 16492 1 619 . 1 1 53 53 LYS HB3 H 1 1.845 . . 2 . . . . 53 K HB2 . 16492 1 620 . 1 1 53 53 LYS HD2 H 1 1.630 . . 2 . . . . 53 K HD2 . 16492 1 621 . 1 1 53 53 LYS HE2 H 1 3.021 . . 2 . . . . 53 K HE2 . 16492 1 622 . 1 1 53 53 LYS HG2 H 1 1.388 . . 2 . . . . 53 K HG2 . 16492 1 623 . 1 1 53 53 LYS CA C 13 57.569 . . 1 . . . . 53 K CA . 16492 1 624 . 1 1 53 53 LYS CB C 13 34.055 . . 1 . . . . 53 K CB . 16492 1 625 . 1 1 53 53 LYS CD C 13 29.040 . . 1 . . . . 53 K CD . 16492 1 626 . 1 1 53 53 LYS CE C 13 42.160 . . 1 . . . . 53 K CE . 16492 1 627 . 1 1 53 53 LYS CG C 13 24.704 . . 1 . . . . 53 K CG . 16492 1 628 . 1 1 53 53 LYS N N 15 126.780 . . 1 . . . . 53 K N . 16492 1 stop_ save_