data_6238 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6238 _Entry.Title ; Complete 1H, 15N amd 13C Chemical Shift Assignments of the murine CBP ZZ domain (a.a. 1700-1751) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-14 _Entry.Accession_date 2004-06-17 _Entry.Last_release_date 2004-11-12 _Entry.Original_release_date 2004-11-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Glen Legge . B. . 6238 2 David Hambly . . . 6238 3 Tam Trinh . . . 6238 4 Maria Martinez-Yamout . A. . 6238 5 H. Dyson . Jane . 6238 6 Peter Wright . E. . 6238 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6238 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 6238 '1H chemical shifts' 353 6238 '15N chemical shifts' 56 6238 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 . . 2004-11-12 2004-06-14 original author . 6238 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6238 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15476823 _Citation.Full_citation . _Citation.Title 'ZZ Domain of CBP: an Unusual Zinc Finger Fold in a Protein Interaction Module' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 343 _Citation.Journal_issue 4 _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 1081 _Citation.Page_last 1093 _Citation.Year 2004 _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 Glen Legge . B. . 6238 1 2 Maria Martinez-Yamout . A. . 6238 1 3 David Hambly . M. . 6238 1 4 Tam Trinh . . . 6238 1 5 B. Lee . M. . 6238 1 6 H. Dyson . Jane . 6238 1 7 Peter Wright . E. . 6238 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6238 1 CBP 6238 1 Zinc 6238 1 p53 6238 1 TAZ 6238 1 CH3 6238 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6238 _Assembly.ID 1 _Assembly.Name 'ZZ domain of CBP' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 6219 _Assembly.Enzyme_commission_number . _Assembly.Details ; The ZZ domain of human CBP (CREB-Binding Protein) is a recombinant domain construct consisting of residues 1700-1751 from the full length murine protein, and contains two covalently coordinated zinc molecules. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6238 1 stop_ 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 'ZZ domain of CBP' 1 $ZZ_domain_of_CBP . . . native . . . . . 6238 1 2 'ZINC (II) ION, 1' 2 $ZN . . . native . . . . . 6238 1 3 'ZINC (II) ION, 2' 2 $ZN . . . native . . . . . 6238 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6238 1 2 coordination single . 1 . 1 CYS 12 12 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6238 1 3 coordination single . 1 . 1 CYS 31 31 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6238 1 4 coordination single . 1 . 1 CYS 34 34 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6238 1 5 coordination single . 1 . 1 CYS 22 22 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6238 1 6 coordination single . 1 . 1 CYS 25 25 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6238 1 7 coordination single . 1 . 1 HIS 40 40 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6238 1 8 coordination single . 1 . 1 HIS 42 42 ND1 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6238 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ZZ domain of CBP' system 6238 1 'ZZ domain of CBP' abbreviation 6238 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ZZ_domain_of_CBP _Entity.Sf_category entity _Entity.Sf_framecode ZZ_domain_of_CBP _Entity.Entry_ID 6238 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ZZ _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GQDRFVYTCNECKHHVETRW HCTVCEDYDLCINCYNTKSH THKMVKWGLGLD ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-01-28 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 1TOT . "Zz Domain Of Cbp- A Novel Fold For A Protein Interaction Module" . . . . . 100.00 52 100.00 100.00 1.00e-29 . . . . 6238 1 2 no DBJ BAE06125 . "CREBBP variant protein [Homo sapiens]" . . . . . 100.00 2472 98.08 98.08 1.09e-32 . . . . 6238 1 3 no DBJ BAI45616 . "CREB binding protein [synthetic construct]" . . . . . 100.00 2442 98.08 98.08 1.09e-32 . . . . 6238 1 4 no GB AAB28651 . "CREB-binding protein [Mus sp.]" . . . . . 100.00 2441 100.00 100.00 2.30e-33 . . . . 6238 1 5 no GB AAC17736 . "CBP [Homo sapiens]" . . . . . 100.00 923 98.08 98.08 5.12e-33 . . . . 6238 1 6 no GB AAC51331 . "CREB-binding protein [Homo sapiens]" . . . . . 100.00 2442 98.08 98.08 1.09e-32 . . . . 6238 1 7 no GB AAC51770 . "CREB-binding protein [Homo sapiens]" . . . . . 100.00 2442 98.08 98.08 1.09e-32 . . . . 6238 1 8 no GB AAI72737 . "CREB binding protein [synthetic construct]" . . . . . 100.00 2441 100.00 100.00 2.30e-33 . . . . 6238 1 9 no PRF 1923401A . "protein CBP" . . . . . 100.00 2441 100.00 100.00 2.30e-33 . . . . 6238 1 10 no REF NP_001020603 . "CREB-binding protein [Mus musculus]" . . . . . 100.00 2441 100.00 100.00 2.30e-33 . . . . 6238 1 11 no REF NP_001073315 . "CREB-binding protein isoform b [Homo sapiens]" . . . . . 100.00 2404 98.08 98.08 1.08e-32 . . . . 6238 1 12 no REF NP_001157494 . "CREB-binding protein [Bos taurus]" . . . . . 100.00 2435 100.00 100.00 2.30e-33 . . . . 6238 1 13 no REF NP_001247644 . "CREB-binding protein [Macaca mulatta]" . . . . . 100.00 2442 98.08 98.08 1.09e-32 . . . . 6238 1 14 no REF NP_004371 . "CREB-binding protein isoform a [Homo sapiens]" . . . . . 100.00 2442 98.08 98.08 1.09e-32 . . . . 6238 1 15 no SP P45481 . "RecName: Full=CREB-binding protein [Mus musculus]" . . . . . 100.00 2441 100.00 100.00 2.30e-33 . . . . 6238 1 16 no SP Q6JHU9 . "RecName: Full=CREB-binding protein [Rattus norvegicus]" . . . . . 100.00 2442 100.00 100.00 2.30e-33 . . . . 6238 1 17 no SP Q92793 . "RecName: Full=CREB-binding protein [Homo sapiens]" . . . . . 100.00 2442 98.08 98.08 1.09e-32 . . . . 6238 1 18 no TPG DAA15549 . "TPA: CREB binding protein [Bos taurus]" . . . . . 100.00 2435 100.00 100.00 2.30e-33 . . . . 6238 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ZZ common 6238 1 ZZ variant 6238 1 ZZ abbreviation 6238 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 . GLY . 6238 1 2 . GLN . 6238 1 3 . ASP . 6238 1 4 . ARG . 6238 1 5 . PHE . 6238 1 6 . VAL . 6238 1 7 . TYR . 6238 1 8 . THR . 6238 1 9 . CYS . 6238 1 10 . ASN . 6238 1 11 . GLU . 6238 1 12 . CYS . 6238 1 13 . LYS . 6238 1 14 . HIS . 6238 1 15 . HIS . 6238 1 16 . VAL . 6238 1 17 . GLU . 6238 1 18 . THR . 6238 1 19 . ARG . 6238 1 20 . TRP . 6238 1 21 . HIS . 6238 1 22 . CYS . 6238 1 23 . THR . 6238 1 24 . VAL . 6238 1 25 . CYS . 6238 1 26 . GLU . 6238 1 27 . ASP . 6238 1 28 . TYR . 6238 1 29 . ASP . 6238 1 30 . LEU . 6238 1 31 . CYS . 6238 1 32 . ILE . 6238 1 33 . ASN . 6238 1 34 . CYS . 6238 1 35 . TYR . 6238 1 36 . ASN . 6238 1 37 . THR . 6238 1 38 . LYS . 6238 1 39 . SER . 6238 1 40 . HIS . 6238 1 41 . THR . 6238 1 42 . HIS . 6238 1 43 . LYS . 6238 1 44 . MET . 6238 1 45 . VAL . 6238 1 46 . LYS . 6238 1 47 . TRP . 6238 1 48 . GLY . 6238 1 49 . LEU . 6238 1 50 . GLY . 6238 1 51 . LEU . 6238 1 52 . ASP . 6238 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6238 1 . GLN 2 2 6238 1 . ASP 3 3 6238 1 . ARG 4 4 6238 1 . PHE 5 5 6238 1 . VAL 6 6 6238 1 . TYR 7 7 6238 1 . THR 8 8 6238 1 . CYS 9 9 6238 1 . ASN 10 10 6238 1 . GLU 11 11 6238 1 . CYS 12 12 6238 1 . LYS 13 13 6238 1 . HIS 14 14 6238 1 . HIS 15 15 6238 1 . VAL 16 16 6238 1 . GLU 17 17 6238 1 . THR 18 18 6238 1 . ARG 19 19 6238 1 . TRP 20 20 6238 1 . HIS 21 21 6238 1 . CYS 22 22 6238 1 . THR 23 23 6238 1 . VAL 24 24 6238 1 . CYS 25 25 6238 1 . GLU 26 26 6238 1 . ASP 27 27 6238 1 . TYR 28 28 6238 1 . ASP 29 29 6238 1 . LEU 30 30 6238 1 . CYS 31 31 6238 1 . ILE 32 32 6238 1 . ASN 33 33 6238 1 . CYS 34 34 6238 1 . TYR 35 35 6238 1 . ASN 36 36 6238 1 . THR 37 37 6238 1 . LYS 38 38 6238 1 . SER 39 39 6238 1 . HIS 40 40 6238 1 . THR 41 41 6238 1 . HIS 42 42 6238 1 . LYS 43 43 6238 1 . MET 44 44 6238 1 . VAL 45 45 6238 1 . LYS 46 46 6238 1 . TRP 47 47 6238 1 . GLY 48 48 6238 1 . LEU 49 49 6238 1 . GLY 50 50 6238 1 . LEU 51 51 6238 1 . ASP 52 52 6238 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6238 _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 . _Entity.Thiol_state . _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 . 6238 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 6238 _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 $ZZ_domain_of_CBP . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6238 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 6238 _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 $ZZ_domain_of_CBP . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6238 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 6238 _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 no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _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 . _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 Wed Jun 15 12:20:01 2011 ; _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 [Zn+2] SMILES ACDLabs 10.04 6238 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6238 ZN [Zn++] SMILES CACTVS 3.341 6238 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6238 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6238 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 6238 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6238 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 6238 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6238 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 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6238 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6238 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 ZZ '[U-13C; U-15N]' . . 1 $ZZ_domain_of_CBP . . 2.3 . . mM . . . . 6238 1 2 'Zinc Chloride' . . . . . . . 50 . . uM . . . . 6238 1 3 Salt . . . . . . . 150 . . mM . . . . 6238 1 4 Tris . . . . . . . 20 . . mM . . . . 6238 1 5 DTT . . . . . . . 2 . . mM . . . . 6238 1 6 D2O . . . . . . . 5 . . '% v/v' . . . . 6238 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6238 _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 pH 6.8 0.1 n/a 6238 1 temperature 298 0.2 K 6238 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE_1 _Software.Sf_category software _Software.Sf_framecode NMRPIPE_1 _Software.Entry_ID 6238 _Software.ID 1 _Software.Name NMRPIPE _Software.Version . _Software.Details ; F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax: NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR. 6, 277-293 (1995). ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Ad Bax' ; Dr. Ad Bax National Institutes of Health DHHS NIDDK LCP Building 5, Room 126 9000 Rockville Pike Bethesda, MD 20892-0520 Tel.: 301-496-2848 Fax: 301-402-0907 E-mail: bax@nih.gov ; http://spin.niddk.nih.gov/bax/ 6238 1 stop_ save_ save_NMRVIEW_1 _Software.Sf_category software _Software.Sf_framecode NMRVIEW_1 _Software.Entry_ID 6238 _Software.ID 2 _Software.Name NMRVIEW _Software.Version 5.04 _Software.Details ; A computer program for the visualization and analysis of NMR data (1994) B. A. Johnson and R. A. Blevins, J. Biomolecular NMR 4:603-614. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'One Moon Scientific' . 'http://onemoonscientific.com/nmrview/index.html http://www.nmrfam.wisc.edu/~volkman/LinuxNMR/programs.html#nmrview' 6238 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer1 _NMR_spectrometer.Entry_ID 6238 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer2 _NMR_spectrometer.Entry_ID 6238 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6238 _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 spectrometer1 Bruker AMX . 500 . . . 6238 1 2 spectrometer2 Bruker DRX . 600 . . . 6238 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 6238 _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 '1H15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 2 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 3 'CCONH TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 4 'HCCONH TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 5 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 6 'HCCH TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 7 'HCCH COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 8 HNHB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 9 'CN NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 10 '1H/15N NOESY HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 11 '1H13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 12 '1H13C HSQC aromatic' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 13 CGCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 14 CGCN . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 15 CBCGCD . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 16 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 17 '1H15H TOSCY HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6238 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'CCONH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'HCCONH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'HCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 'HCCH COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 'CN NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1H/15N NOESY HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '1H13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '1H13C HSQC aromatic' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name CGCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name CGCN _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name CBCGCD _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_17 _NMR_spec_expt.Entry_ID 6238 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name '1H15H TOSCY HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6238 _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 H 1 H2O protons . . . . ppm 0.00 external direct . 'outside sample' cylindrical parallel . . . . . . 6238 1 N 15 H2O N . . . . ppm 0.00 external indirect . 'outside sample' cylindrical parallel . . . . . . 6238 1 C 13 H2O C . . . . ppm 0.00 external indirect . 'outside sample' cylindrical parallel . . . . . . 6238 1 Cd . CdCl2 'Cadmium (zinc substitute)' . . . . ppm 0.00 external direct . 'outside sample' cylindrical parallel . . . . . . 6238 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_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 6238 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'Virtually complete assignments of the mCBP ZZ domain (1700-1751) were obtained.' _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 $sample_1 . 6238 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 GLY CA C 13 43.200 0.2 . 1 . . . . . . . . 6238 1 2 . 1 1 1 1 GLY HA3 H 1 3.840 0.02 . 1 . . . . . . . . 6238 1 3 . 1 1 1 1 GLY HA2 H 1 3.840 0.02 . 1 . . . . . . . . 6238 1 4 . 1 1 2 2 GLN NE2 N 15 111.290 0.1 . 1 . . . . . . . . 6238 1 5 . 1 1 2 2 GLN CA C 13 53.150 0.2 . 1 . . . . . . . . 6238 1 6 . 1 1 2 2 GLN CB C 13 27.691 0.2 . 1 . . . . . . . . 6238 1 7 . 1 1 2 2 GLN CG C 13 31.171 0.2 . 1 . . . . . . . . 6238 1 8 . 1 1 2 2 GLN C C 13 175.054 0.2 . 1 . . . . . . . . 6238 1 9 . 1 1 2 2 GLN HA H 1 4.270 0.02 . 1 . . . . . . . . 6238 1 10 . 1 1 2 2 GLN HB3 H 1 1.810 0.02 . 2 . . . . . . . . 6238 1 11 . 1 1 2 2 GLN HB2 H 1 1.710 0.02 . 2 . . . . . . . . 6238 1 12 . 1 1 2 2 GLN HG3 H 1 2.640 0.02 . 2 . . . . . . . . 6238 1 13 . 1 1 2 2 GLN HG2 H 1 2.610 0.02 . 2 . . . . . . . . 6238 1 14 . 1 1 2 2 GLN HE22 H 1 7.270 0.02 . 2 . . . . . . . . 6238 1 15 . 1 1 2 2 GLN HE21 H 1 6.560 0.02 . 2 . . . . . . . . 6238 1 16 . 1 1 3 3 ASP N N 15 124.564 0.1 . 1 . . . . . . . . 6238 1 17 . 1 1 3 3 ASP H H 1 8.345 0.02 . 1 . . . . . . . . 6238 1 18 . 1 1 3 3 ASP CA C 13 51.464 0.2 . 1 . . . . . . . . 6238 1 19 . 1 1 3 3 ASP HA H 1 4.468 0.02 . 1 . . . . . . . . 6238 1 20 . 1 1 3 3 ASP CB C 13 39.479 0.2 . 1 . . . . . . . . 6238 1 21 . 1 1 3 3 ASP HB3 H 1 2.353 0.02 . 2 . . . . . . . . 6238 1 22 . 1 1 3 3 ASP HB2 H 1 2.437 0.02 . 2 . . . . . . . . 6238 1 23 . 1 1 3 3 ASP C C 13 175.491 0.2 . 1 . . . . . . . . 6238 1 24 . 1 1 4 4 ARG N N 15 121.604 0.1 . 1 . . . . . . . . 6238 1 25 . 1 1 4 4 ARG H H 1 8.373 0.02 . 1 . . . . . . . . 6238 1 26 . 1 1 4 4 ARG CA C 13 54.587 0.2 . 1 . . . . . . . . 6238 1 27 . 1 1 4 4 ARG HA H 1 3.751 0.02 . 1 . . . . . . . . 6238 1 28 . 1 1 4 4 ARG CB C 13 27.000 0.2 . 1 . . . . . . . . 6238 1 29 . 1 1 4 4 ARG HB3 H 1 1.568 0.02 . 1 . . . . . . . . 6238 1 30 . 1 1 4 4 ARG HB2 H 1 1.568 0.02 . 1 . . . . . . . . 6238 1 31 . 1 1 4 4 ARG CG C 13 24.866 0.2 . 1 . . . . . . . . 6238 1 32 . 1 1 4 4 ARG HG3 H 1 1.340 0.02 . 2 . . . . . . . . 6238 1 33 . 1 1 4 4 ARG HG2 H 1 1.289 0.02 . 2 . . . . . . . . 6238 1 34 . 1 1 4 4 ARG CD C 13 41.000 0.2 . 1 . . . . . . . . 6238 1 35 . 1 1 4 4 ARG HD3 H 1 2.980 0.02 . 2 . . . . . . . . 6238 1 36 . 1 1 4 4 ARG HD2 H 1 2.982 0.02 . 2 . . . . . . . . 6238 1 37 . 1 1 4 4 ARG C C 13 175.269 0.2 . 1 . . . . . . . . 6238 1 38 . 1 1 5 5 PHE N N 15 118.434 0.1 . 1 . . . . . . . . 6238 1 39 . 1 1 5 5 PHE H H 1 8.122 0.02 . 1 . . . . . . . . 6238 1 40 . 1 1 5 5 PHE CA C 13 55.541 0.2 . 1 . . . . . . . . 6238 1 41 . 1 1 5 5 PHE HA H 1 4.336 0.02 . 1 . . . . . . . . 6238 1 42 . 1 1 5 5 PHE CB C 13 36.534 0.2 . 1 . . . . . . . . 6238 1 43 . 1 1 5 5 PHE HB3 H 1 3.061 0.02 . 2 . . . . . . . . 6238 1 44 . 1 1 5 5 PHE HB2 H 1 2.907 0.02 . 2 . . . . . . . . 6238 1 45 . 1 1 5 5 PHE CD1 C 13 131.000 0.2 . 1 . . . . . . . . 6238 1 46 . 1 1 5 5 PHE CD2 C 13 131.000 0.2 . 1 . . . . . . . . 6238 1 47 . 1 1 5 5 PHE HD1 H 1 7.080 0.02 . 1 . . . . . . . . 6238 1 48 . 1 1 5 5 PHE HD2 H 1 7.080 0.02 . 1 . . . . . . . . 6238 1 49 . 1 1 5 5 PHE CE1 C 13 131.000 0.2 . 1 . . . . . . . . 6238 1 50 . 1 1 5 5 PHE CE2 C 13 131.000 0.2 . 1 . . . . . . . . 6238 1 51 . 1 1 5 5 PHE HE1 H 1 7.190 0.02 . 1 . . . . . . . . 6238 1 52 . 1 1 5 5 PHE HE2 H 1 7.190 0.02 . 1 . . . . . . . . 6238 1 53 . 1 1 5 5 PHE CZ C 13 131.000 0.2 . 1 . . . . . . . . 6238 1 54 . 1 1 5 5 PHE HZ H 1 7.200 0.02 . 1 . . . . . . . . 6238 1 55 . 1 1 5 5 PHE C C 13 174.726 0.2 . 1 . . . . . . . . 6238 1 56 . 1 1 6 6 VAL N N 15 118.703 0.1 . 1 . . . . . . . . 6238 1 57 . 1 1 6 6 VAL H H 1 7.569 0.02 . 1 . . . . . . . . 6238 1 58 . 1 1 6 6 VAL CA C 13 58.794 0.2 . 1 . . . . . . . . 6238 1 59 . 1 1 6 6 VAL HA H 1 4.150 0.02 . 1 . . . . . . . . 6238 1 60 . 1 1 6 6 VAL CB C 13 31.369 0.2 . 1 . . . . . . . . 6238 1 61 . 1 1 6 6 VAL HB H 1 1.879 0.02 . 1 . . . . . . . . 6238 1 62 . 1 1 6 6 VAL CG1 C 13 19.173 0.2 . 2 . . . . . . . . 6238 1 63 . 1 1 6 6 VAL HG11 H 1 0.614 0.02 . 2 . . . . . . . . 6238 1 64 . 1 1 6 6 VAL HG12 H 1 0.614 0.02 . 2 . . . . . . . . 6238 1 65 . 1 1 6 6 VAL HG13 H 1 0.614 0.02 . 2 . . . . . . . . 6238 1 66 . 1 1 6 6 VAL CG2 C 13 17.911 0.2 . 2 . . . . . . . . 6238 1 67 . 1 1 6 6 VAL HG21 H 1 0.626 0.02 . 2 . . . . . . . . 6238 1 68 . 1 1 6 6 VAL HG22 H 1 0.626 0.02 . 2 . . . . . . . . 6238 1 69 . 1 1 6 6 VAL HG23 H 1 0.626 0.02 . 2 . . . . . . . . 6238 1 70 . 1 1 6 6 VAL C C 13 174.565 0.2 . 1 . . . . . . . . 6238 1 71 . 1 1 7 7 TYR N N 15 124.303 0.1 . 1 . . . . . . . . 6238 1 72 . 1 1 7 7 TYR H H 1 8.622 0.02 . 1 . . . . . . . . 6238 1 73 . 1 1 7 7 TYR CA C 13 55.048 0.2 . 1 . . . . . . . . 6238 1 74 . 1 1 7 7 TYR HA H 1 4.916 0.02 . 1 . . . . . . . . 6238 1 75 . 1 1 7 7 TYR CB C 13 38.511 0.2 . 1 . . . . . . . . 6238 1 76 . 1 1 7 7 TYR HB2 H 1 2.716 0.02 . 1 . . . . . . . . 6238 1 77 . 1 1 7 7 TYR HB3 H 1 2.488 0.02 . 1 . . . . . . . . 6238 1 78 . 1 1 7 7 TYR CD1 C 13 133.077 0.2 . 1 . . . . . . . . 6238 1 79 . 1 1 7 7 TYR HD1 H 1 6.904 0.02 . 1 . . . . . . . . 6238 1 80 . 1 1 7 7 TYR CE1 C 13 117.915 0.2 . 1 . . . . . . . . 6238 1 81 . 1 1 7 7 TYR HE1 H 1 6.566 0.02 . 1 . . . . . . . . 6238 1 82 . 1 1 7 7 TYR CE2 C 13 117.915 0.2 . 1 . . . . . . . . 6238 1 83 . 1 1 7 7 TYR HE2 H 1 6.566 0.02 . 1 . . . . . . . . 6238 1 84 . 1 1 7 7 TYR CD2 C 13 133.077 0.2 . 1 . . . . . . . . 6238 1 85 . 1 1 7 7 TYR HD2 H 1 6.904 0.02 . 1 . . . . . . . . 6238 1 86 . 1 1 7 7 TYR C C 13 175.447 0.2 . 1 . . . . . . . . 6238 1 87 . 1 1 8 8 THR N N 15 112.954 0.1 . 1 . . . . . . . . 6238 1 88 . 1 1 8 8 THR H H 1 8.682 0.02 . 1 . . . . . . . . 6238 1 89 . 1 1 8 8 THR CA C 13 57.332 0.2 . 1 . . . . . . . . 6238 1 90 . 1 1 8 8 THR HA H 1 4.876 0.02 . 1 . . . . . . . . 6238 1 91 . 1 1 8 8 THR CB C 13 69.785 0.2 . 1 . . . . . . . . 6238 1 92 . 1 1 8 8 THR HB H 1 3.564 0.02 . 1 . . . . . . . . 6238 1 93 . 1 1 8 8 THR CG2 C 13 19.636 0.2 . 1 . . . . . . . . 6238 1 94 . 1 1 8 8 THR HG21 H 1 0.801 0.02 . 1 . . . . . . . . 6238 1 95 . 1 1 8 8 THR HG22 H 1 0.801 0.02 . 1 . . . . . . . . 6238 1 96 . 1 1 8 8 THR HG23 H 1 0.801 0.02 . 1 . . . . . . . . 6238 1 97 . 1 1 8 8 THR C C 13 173.614 0.2 . 1 . . . . . . . . 6238 1 98 . 1 1 9 9 CYS N N 15 124.766 0.1 . 1 . . . . . . . . 6238 1 99 . 1 1 9 9 CYS H H 1 8.455 0.02 . 1 . . . . . . . . 6238 1 100 . 1 1 9 9 CYS CA C 13 56.485 0.2 . 1 . . . . . . . . 6238 1 101 . 1 1 9 9 CYS HA H 1 4.066 0.02 . 1 . . . . . . . . 6238 1 102 . 1 1 9 9 CYS CB C 13 29.107 0.2 . 1 . . . . . . . . 6238 1 103 . 1 1 9 9 CYS HB3 H 1 3.359 0.02 . 1 . . . . . . . . 6238 1 104 . 1 1 9 9 CYS HB2 H 1 2.666 0.02 . 1 . . . . . . . . 6238 1 105 . 1 1 9 9 CYS C C 13 177.406 0.2 . 1 . . . . . . . . 6238 1 106 . 1 1 10 10 ASN N N 15 130.124 0.1 . 1 . . . . . . . . 6238 1 107 . 1 1 10 10 ASN H H 1 9.558 0.02 . 1 . . . . . . . . 6238 1 108 . 1 1 10 10 ASN ND2 N 15 116.630 0.1 . 1 . . . . . . . . 6238 1 109 . 1 1 10 10 ASN HD22 H 1 8.140 0.02 . 2 . . . . . . . . 6238 1 110 . 1 1 10 10 ASN HD21 H 1 7.350 0.02 . 2 . . . . . . . . 6238 1 111 . 1 1 10 10 ASN CA C 13 55.361 0.2 . 1 . . . . . . . . 6238 1 112 . 1 1 10 10 ASN HA H 1 4.194 0.02 . 1 . . . . . . . . 6238 1 113 . 1 1 10 10 ASN CB C 13 37.099 0.2 . 1 . . . . . . . . 6238 1 114 . 1 1 10 10 ASN HB3 H 1 2.518 0.02 . 2 . . . . . . . . 6238 1 115 . 1 1 10 10 ASN HB2 H 1 1.966 0.02 . 2 . . . . . . . . 6238 1 116 . 1 1 11 11 GLU N N 15 118.999 0.1 . 1 . . . . . . . . 6238 1 117 . 1 1 11 11 GLU H H 1 8.667 0.02 . 1 . . . . . . . . 6238 1 118 . 1 1 11 11 GLU CA C 13 55.697 0.2 . 1 . . . . . . . . 6238 1 119 . 1 1 11 11 GLU HA H 1 4.487 0.02 . 1 . . . . . . . . 6238 1 120 . 1 1 11 11 GLU CB C 13 28.108 0.2 . 1 . . . . . . . . 6238 1 121 . 1 1 11 11 GLU HB2 H 1 2.230 0.02 . 1 . . . . . . . . 6238 1 122 . 1 1 11 11 GLU HB3 H 1 2.100 0.02 . 1 . . . . . . . . 6238 1 123 . 1 1 11 11 GLU CG C 13 33.730 0.2 . 1 . . . . . . . . 6238 1 124 . 1 1 11 11 GLU HG2 H 1 2.243 0.02 . 1 . . . . . . . . 6238 1 125 . 1 1 11 11 GLU HG3 H 1 2.243 0.02 . 1 . . . . . . . . 6238 1 126 . 1 1 11 11 GLU C C 13 176.743 0.2 . 1 . . . . . . . . 6238 1 127 . 1 1 12 12 CYS N N 15 118.993 0.1 . 1 . . . . . . . . 6238 1 128 . 1 1 12 12 CYS H H 1 8.367 0.02 . 1 . . . . . . . . 6238 1 129 . 1 1 12 12 CYS CA C 13 57.164 0.2 . 1 . . . . . . . . 6238 1 130 . 1 1 12 12 CYS HA H 1 4.764 0.02 . 1 . . . . . . . . 6238 1 131 . 1 1 12 12 CYS CB C 13 29.574 0.2 . 1 . . . . . . . . 6238 1 132 . 1 1 12 12 CYS HB3 H 1 3.074 0.02 . 2 . . . . . . . . 6238 1 133 . 1 1 12 12 CYS HB2 H 1 2.490 0.02 . 2 . . . . . . . . 6238 1 134 . 1 1 12 12 CYS C C 13 176.355 0.2 . 1 . . . . . . . . 6238 1 135 . 1 1 13 13 LYS N N 15 115.489 0.1 . 1 . . . . . . . . 6238 1 136 . 1 1 13 13 LYS H H 1 7.643 0.02 . 1 . . . . . . . . 6238 1 137 . 1 1 13 13 LYS CA C 13 55.235 0.2 . 1 . . . . . . . . 6238 1 138 . 1 1 13 13 LYS HA H 1 4.152 0.02 . 1 . . . . . . . . 6238 1 139 . 1 1 13 13 LYS CB C 13 26.190 0.2 . 1 . . . . . . . . 6238 1 140 . 1 1 13 13 LYS HB2 H 1 2.133 0.02 . 1 . . . . . . . . 6238 1 141 . 1 1 13 13 LYS HB3 H 1 1.919 0.02 . 1 . . . . . . . . 6238 1 142 . 1 1 13 13 LYS CG C 13 22.807 0.2 . 1 . . . . . . . . 6238 1 143 . 1 1 13 13 LYS HG3 H 1 1.276 0.02 . 2 . . . . . . . . 6238 1 144 . 1 1 13 13 LYS HG2 H 1 1.145 0.02 . 2 . . . . . . . . 6238 1 145 . 1 1 13 13 LYS CD C 13 26.603 0.2 . 1 . . . . . . . . 6238 1 146 . 1 1 13 13 LYS HD3 H 1 1.499 0.02 . 1 . . . . . . . . 6238 1 147 . 1 1 13 13 LYS HD2 H 1 1.499 0.02 . 1 . . . . . . . . 6238 1 148 . 1 1 13 13 LYS CE C 13 40.521 0.2 . 1 . . . . . . . . 6238 1 149 . 1 1 13 13 LYS HE3 H 1 2.894 0.02 . 1 . . . . . . . . 6238 1 150 . 1 1 13 13 LYS HE2 H 1 2.894 0.02 . 1 . . . . . . . . 6238 1 151 . 1 1 13 13 LYS C C 13 175.590 0.2 . 1 . . . . . . . . 6238 1 152 . 1 1 14 14 HIS N N 15 119.950 0.1 . 1 . . . . . . . . 6238 1 153 . 1 1 14 14 HIS H H 1 8.250 0.02 . 1 . . . . . . . . 6238 1 154 . 1 1 14 14 HIS CA C 13 54.539 0.2 . 1 . . . . . . . . 6238 1 155 . 1 1 14 14 HIS HA H 1 4.543 0.02 . 1 . . . . . . . . 6238 1 156 . 1 1 14 14 HIS CB C 13 29.156 0.2 . 1 . . . . . . . . 6238 1 157 . 1 1 14 14 HIS HB3 H 1 3.241 0.02 . 1 . . . . . . . . 6238 1 158 . 1 1 14 14 HIS HB2 H 1 3.241 0.02 . 1 . . . . . . . . 6238 1 159 . 1 1 14 14 HIS CD2 C 13 120.700 0.2 . 1 . . . . . . . . 6238 1 160 . 1 1 14 14 HIS HD2 H 1 7.140 0.02 . 1 . . . . . . . . 6238 1 161 . 1 1 14 14 HIS CE1 C 13 136.200 0.2 . 1 . . . . . . . . 6238 1 162 . 1 1 14 14 HIS HE1 H 1 7.950 0.02 . 1 . . . . . . . . 6238 1 163 . 1 1 15 15 HIS N N 15 121.250 0.1 . 1 . . . . . . . . 6238 1 164 . 1 1 15 15 HIS H H 1 8.515 0.02 . 1 . . . . . . . . 6238 1 165 . 1 1 15 15 HIS CA C 13 54.315 0.2 . 1 . . . . . . . . 6238 1 166 . 1 1 15 15 HIS HA H 1 5.074 0.02 . 1 . . . . . . . . 6238 1 167 . 1 1 15 15 HIS CB C 13 28.323 0.2 . 1 . . . . . . . . 6238 1 168 . 1 1 15 15 HIS HB3 H 1 3.015 0.02 . 1 . . . . . . . . 6238 1 169 . 1 1 15 15 HIS HB2 H 1 3.015 0.02 . 1 . . . . . . . . 6238 1 170 . 1 1 15 15 HIS CD2 C 13 119.800 0.2 . 1 . . . . . . . . 6238 1 171 . 1 1 15 15 HIS HD2 H 1 6.980 0.02 . 1 . . . . . . . . 6238 1 172 . 1 1 15 15 HIS CE1 C 13 137.700 0.2 . 1 . . . . . . . . 6238 1 173 . 1 1 15 15 HIS HE1 H 1 7.770 0.02 . 1 . . . . . . . . 6238 1 174 . 1 1 15 15 HIS C C 13 174.345 0.2 . 1 . . . . . . . . 6238 1 175 . 1 1 16 16 VAL N N 15 116.639 0.1 . 1 . . . . . . . . 6238 1 176 . 1 1 16 16 VAL H H 1 8.409 0.02 . 1 . . . . . . . . 6238 1 177 . 1 1 16 16 VAL CA C 13 57.003 0.2 . 1 . . . . . . . . 6238 1 178 . 1 1 16 16 VAL HA H 1 4.708 0.02 . 1 . . . . . . . . 6238 1 179 . 1 1 16 16 VAL CB C 13 33.282 0.2 . 1 . . . . . . . . 6238 1 180 . 1 1 16 16 VAL HB H 1 2.214 0.02 . 1 . . . . . . . . 6238 1 181 . 1 1 16 16 VAL CG1 C 13 21.415 0.2 . 2 . . . . . . . . 6238 1 182 . 1 1 16 16 VAL HG11 H 1 0.858 0.02 . 2 . . . . . . . . 6238 1 183 . 1 1 16 16 VAL HG12 H 1 0.858 0.02 . 2 . . . . . . . . 6238 1 184 . 1 1 16 16 VAL HG13 H 1 0.858 0.02 . 2 . . . . . . . . 6238 1 185 . 1 1 16 16 VAL CG2 C 13 17.089 0.2 . 2 . . . . . . . . 6238 1 186 . 1 1 16 16 VAL HG21 H 1 0.513 0.02 . 2 . . . . . . . . 6238 1 187 . 1 1 16 16 VAL HG22 H 1 0.513 0.02 . 2 . . . . . . . . 6238 1 188 . 1 1 16 16 VAL HG23 H 1 0.513 0.02 . 2 . . . . . . . . 6238 1 189 . 1 1 16 16 VAL C C 13 175.446 0.2 . 1 . . . . . . . . 6238 1 190 . 1 1 17 17 GLU N N 15 121.496 0.1 . 1 . . . . . . . . 6238 1 191 . 1 1 17 17 GLU H H 1 8.502 0.02 . 1 . . . . . . . . 6238 1 192 . 1 1 17 17 GLU CA C 13 55.134 0.2 . 1 . . . . . . . . 6238 1 193 . 1 1 17 17 GLU HA H 1 4.460 0.02 . 1 . . . . . . . . 6238 1 194 . 1 1 17 17 GLU CB C 13 28.495 0.2 . 1 . . . . . . . . 6238 1 195 . 1 1 17 17 GLU HB3 H 1 2.081 0.02 . 2 . . . . . . . . 6238 1 196 . 1 1 17 17 GLU HB2 H 1 1.920 0.02 . 2 . . . . . . . . 6238 1 197 . 1 1 17 17 GLU CG C 13 34.549 0.2 . 1 . . . . . . . . 6238 1 198 . 1 1 17 17 GLU HG2 H 1 2.223 0.02 . 1 . . . . . . . . 6238 1 199 . 1 1 17 17 GLU HG3 H 1 2.223 0.02 . 1 . . . . . . . . 6238 1 200 . 1 1 17 17 GLU C C 13 176.297 0.2 . 1 . . . . . . . . 6238 1 201 . 1 1 18 18 THR N N 15 117.367 0.1 . 1 . . . . . . . . 6238 1 202 . 1 1 18 18 THR H H 1 7.727 0.02 . 1 . . . . . . . . 6238 1 203 . 1 1 18 18 THR CA C 13 60.427 0.2 . 1 . . . . . . . . 6238 1 204 . 1 1 18 18 THR HA H 1 3.899 0.02 . 1 . . . . . . . . 6238 1 205 . 1 1 18 18 THR CB C 13 66.920 0.2 . 1 . . . . . . . . 6238 1 206 . 1 1 18 18 THR HB H 1 3.899 0.02 . 1 . . . . . . . . 6238 1 207 . 1 1 18 18 THR CG2 C 13 19.761 0.2 . 1 . . . . . . . . 6238 1 208 . 1 1 18 18 THR HG21 H 1 0.937 0.02 . 1 . . . . . . . . 6238 1 209 . 1 1 18 18 THR HG22 H 1 0.937 0.02 . 1 . . . . . . . . 6238 1 210 . 1 1 18 18 THR HG23 H 1 0.937 0.02 . 1 . . . . . . . . 6238 1 211 . 1 1 18 18 THR C C 13 176.713 0.2 . 1 . . . . . . . . 6238 1 212 . 1 1 19 19 ARG N N 15 121.877 0.1 . 1 . . . . . . . . 6238 1 213 . 1 1 19 19 ARG H H 1 8.640 0.02 . 1 . . . . . . . . 6238 1 214 . 1 1 19 19 ARG CA C 13 51.237 0.2 . 1 . . . . . . . . 6238 1 215 . 1 1 19 19 ARG HA H 1 4.846 0.02 . 1 . . . . . . . . 6238 1 216 . 1 1 19 19 ARG CB C 13 30.358 0.2 . 1 . . . . . . . . 6238 1 217 . 1 1 19 19 ARG HB3 H 1 1.384 0.02 . 2 . . . . . . . . 6238 1 218 . 1 1 19 19 ARG HB2 H 1 1.287 0.02 . 2 . . . . . . . . 6238 1 219 . 1 1 19 19 ARG CG C 13 24.065 0.2 . 1 . . . . . . . . 6238 1 220 . 1 1 19 19 ARG HG3 H 1 1.287 0.02 . 2 . . . . . . . . 6238 1 221 . 1 1 19 19 ARG HG2 H 1 1.145 0.02 . 2 . . . . . . . . 6238 1 222 . 1 1 19 19 ARG CD C 13 41.120 0.2 . 1 . . . . . . . . 6238 1 223 . 1 1 19 19 ARG HD3 H 1 2.424 0.02 . 2 . . . . . . . . 6238 1 224 . 1 1 19 19 ARG HD2 H 1 2.248 0.02 . 2 . . . . . . . . 6238 1 225 . 1 1 19 19 ARG C C 13 172.305 0.2 . 1 . . . . . . . . 6238 1 226 . 1 1 20 20 TRP N N 15 122.441 0.1 . 1 . . . . . . . . 6238 1 227 . 1 1 20 20 TRP H H 1 9.333 0.02 . 1 . . . . . . . . 6238 1 228 . 1 1 20 20 TRP NE1 N 15 126.700 0.1 . 1 . . . . . . . . 6238 1 229 . 1 1 20 20 TRP HE1 H 1 9.530 0.02 . 1 . . . . . . . . 6238 1 230 . 1 1 20 20 TRP CA C 13 54.150 0.2 . 1 . . . . . . . . 6238 1 231 . 1 1 20 20 TRP HA H 1 4.709 0.02 . 1 . . . . . . . . 6238 1 232 . 1 1 20 20 TRP CB C 13 28.562 0.2 . 1 . . . . . . . . 6238 1 233 . 1 1 20 20 TRP HB3 H 1 2.736 0.02 . 1 . . . . . . . . 6238 1 234 . 1 1 20 20 TRP HB2 H 1 2.680 0.02 . 1 . . . . . . . . 6238 1 235 . 1 1 20 20 TRP CD1 C 13 124.610 0.2 . 1 . . . . . . . . 6238 1 236 . 1 1 20 20 TRP HD1 H 1 6.370 0.02 . 1 . . . . . . . . 6238 1 237 . 1 1 20 20 TRP HE3 H 1 6.550 0.02 . 1 . . . . . . . . 6238 1 238 . 1 1 20 20 TRP HZ2 H 1 6.880 0.02 . 1 . . . . . . . . 6238 1 239 . 1 1 20 20 TRP HZ3 H 1 7.050 0.02 . 1 . . . . . . . . 6238 1 240 . 1 1 20 20 TRP CH2 C 13 114.300 0.2 . 1 . . . . . . . . 6238 1 241 . 1 1 20 20 TRP HH2 H 1 7.180 0.02 . 1 . . . . . . . . 6238 1 242 . 1 1 20 20 TRP C C 13 174.915 0.2 . 1 . . . . . . . . 6238 1 243 . 1 1 21 21 HIS N N 15 123.871 0.1 . 1 . . . . . . . . 6238 1 244 . 1 1 21 21 HIS H H 1 9.778 0.02 . 1 . . . . . . . . 6238 1 245 . 1 1 21 21 HIS CA C 13 51.690 0.2 . 1 . . . . . . . . 6238 1 246 . 1 1 21 21 HIS HA H 1 5.580 0.02 . 1 . . . . . . . . 6238 1 247 . 1 1 21 21 HIS CB C 13 29.729 0.2 . 1 . . . . . . . . 6238 1 248 . 1 1 21 21 HIS HB3 H 1 2.838 0.02 . 2 . . . . . . . . 6238 1 249 . 1 1 21 21 HIS HB2 H 1 2.474 0.02 . 2 . . . . . . . . 6238 1 250 . 1 1 21 21 HIS CD2 C 13 120.800 0.2 . 1 . . . . . . . . 6238 1 251 . 1 1 21 21 HIS HD2 H 1 6.680 0.02 . 1 . . . . . . . . 6238 1 252 . 1 1 21 21 HIS CE1 C 13 137.600 0.2 . 1 . . . . . . . . 6238 1 253 . 1 1 21 21 HIS HE1 H 1 8.700 0.02 . 1 . . . . . . . . 6238 1 254 . 1 1 21 21 HIS C C 13 175.061 0.2 . 1 . . . . . . . . 6238 1 255 . 1 1 22 22 CYS N N 15 128.679 0.1 . 1 . . . . . . . . 6238 1 256 . 1 1 22 22 CYS H H 1 8.686 0.02 . 1 . . . . . . . . 6238 1 257 . 1 1 22 22 CYS CA C 13 60.347 0.2 . 1 . . . . . . . . 6238 1 258 . 1 1 22 22 CYS HA H 1 4.431 0.02 . 1 . . . . . . . . 6238 1 259 . 1 1 22 22 CYS CB C 13 26.860 0.2 . 1 . . . . . . . . 6238 1 260 . 1 1 22 22 CYS HB3 H 1 3.200 0.02 . 2 . . . . . . . . 6238 1 261 . 1 1 22 22 CYS HB2 H 1 2.865 0.02 . 2 . . . . . . . . 6238 1 262 . 1 1 22 22 CYS C C 13 175.174 0.2 . 1 . . . . . . . . 6238 1 263 . 1 1 23 23 THR N N 15 117.057 0.1 . 1 . . . . . . . . 6238 1 264 . 1 1 23 23 THR H H 1 8.156 0.02 . 1 . . . . . . . . 6238 1 265 . 1 1 23 23 THR CA C 13 61.372 0.2 . 1 . . . . . . . . 6238 1 266 . 1 1 23 23 THR HA H 1 4.382 0.02 . 1 . . . . . . . . 6238 1 267 . 1 1 23 23 THR CB C 13 68.052 0.2 . 1 . . . . . . . . 6238 1 268 . 1 1 23 23 THR HB H 1 4.382 0.02 . 1 . . . . . . . . 6238 1 269 . 1 1 23 23 THR CG2 C 13 20.401 0.2 . 1 . . . . . . . . 6238 1 270 . 1 1 23 23 THR HG21 H 1 1.333 0.02 . 1 . . . . . . . . 6238 1 271 . 1 1 23 23 THR HG22 H 1 1.333 0.02 . 1 . . . . . . . . 6238 1 272 . 1 1 23 23 THR HG23 H 1 1.333 0.02 . 1 . . . . . . . . 6238 1 273 . 1 1 23 23 THR C C 13 174.307 0.2 . 1 . . . . . . . . 6238 1 274 . 1 1 24 24 VAL N N 15 127.736 0.1 . 1 . . . . . . . . 6238 1 275 . 1 1 24 24 VAL H H 1 9.445 0.02 . 1 . . . . . . . . 6238 1 276 . 1 1 24 24 VAL CA C 13 62.441 0.2 . 1 . . . . . . . . 6238 1 277 . 1 1 24 24 VAL HA H 1 3.863 0.02 . 1 . . . . . . . . 6238 1 278 . 1 1 24 24 VAL CB C 13 33.138 0.2 . 1 . . . . . . . . 6238 1 279 . 1 1 24 24 VAL HB H 1 0.865 0.02 . 1 . . . . . . . . 6238 1 280 . 1 1 24 24 VAL CG1 C 13 19.249 0.2 . 2 . . . . . . . . 6238 1 281 . 1 1 24 24 VAL HG11 H 1 0.709 0.02 . 2 . . . . . . . . 6238 1 282 . 1 1 24 24 VAL HG12 H 1 0.709 0.02 . 2 . . . . . . . . 6238 1 283 . 1 1 24 24 VAL HG13 H 1 0.709 0.02 . 2 . . . . . . . . 6238 1 284 . 1 1 24 24 VAL CG2 C 13 17.978 0.2 . 2 . . . . . . . . 6238 1 285 . 1 1 24 24 VAL HG21 H 1 0.281 0.02 . 2 . . . . . . . . 6238 1 286 . 1 1 24 24 VAL HG22 H 1 0.281 0.02 . 2 . . . . . . . . 6238 1 287 . 1 1 24 24 VAL HG23 H 1 0.281 0.02 . 2 . . . . . . . . 6238 1 288 . 1 1 24 24 VAL C C 13 176.999 0.2 . 1 . . . . . . . . 6238 1 289 . 1 1 25 25 CYS N N 15 123.987 0.1 . 1 . . . . . . . . 6238 1 290 . 1 1 25 25 CYS H H 1 9.064 0.02 . 1 . . . . . . . . 6238 1 291 . 1 1 25 25 CYS CA C 13 59.652 0.2 . 1 . . . . . . . . 6238 1 292 . 1 1 25 25 CYS HA H 1 3.987 0.02 . 1 . . . . . . . . 6238 1 293 . 1 1 25 25 CYS CB C 13 28.621 0.2 . 1 . . . . . . . . 6238 1 294 . 1 1 25 25 CYS HB3 H 1 2.968 0.02 . 2 . . . . . . . . 6238 1 295 . 1 1 25 25 CYS HB2 H 1 2.615 0.02 . 2 . . . . . . . . 6238 1 296 . 1 1 25 25 CYS C C 13 175.826 0.2 . 1 . . . . . . . . 6238 1 297 . 1 1 26 26 GLU N N 15 123.651 0.1 . 1 . . . . . . . . 6238 1 298 . 1 1 26 26 GLU H H 1 8.751 0.02 . 1 . . . . . . . . 6238 1 299 . 1 1 26 26 GLU CA C 13 56.024 0.2 . 1 . . . . . . . . 6238 1 300 . 1 1 26 26 GLU HA H 1 4.027 0.02 . 1 . . . . . . . . 6238 1 301 . 1 1 26 26 GLU CB C 13 27.722 0.2 . 1 . . . . . . . . 6238 1 302 . 1 1 26 26 GLU HB3 H 1 1.930 0.02 . 1 . . . . . . . . 6238 1 303 . 1 1 26 26 GLU HB2 H 1 1.930 0.02 . 1 . . . . . . . . 6238 1 304 . 1 1 26 26 GLU CG C 13 27.722 0.2 . 1 . . . . . . . . 6238 1 305 . 1 1 26 26 GLU HG2 H 1 2.224 0.02 . 1 . . . . . . . . 6238 1 306 . 1 1 26 26 GLU HG3 H 1 2.224 0.02 . 1 . . . . . . . . 6238 1 307 . 1 1 26 26 GLU C C 13 173.027 0.2 . 1 . . . . . . . . 6238 1 308 . 1 1 27 27 ASP N N 15 122.061 0.1 . 1 . . . . . . . . 6238 1 309 . 1 1 27 27 ASP H H 1 8.659 0.02 . 1 . . . . . . . . 6238 1 310 . 1 1 27 27 ASP CA C 13 52.232 0.2 . 1 . . . . . . . . 6238 1 311 . 1 1 27 27 ASP HA H 1 4.544 0.02 . 1 . . . . . . . . 6238 1 312 . 1 1 27 27 ASP CB C 13 38.917 0.2 . 1 . . . . . . . . 6238 1 313 . 1 1 27 27 ASP HB2 H 1 2.808 0.02 . 1 . . . . . . . . 6238 1 314 . 1 1 27 27 ASP HB3 H 1 2.474 0.02 . 1 . . . . . . . . 6238 1 315 . 1 1 27 27 ASP C C 13 173.182 0.2 . 1 . . . . . . . . 6238 1 316 . 1 1 28 28 TYR N N 15 124.644 0.1 . 1 . . . . . . . . 6238 1 317 . 1 1 28 28 TYR H H 1 8.764 0.02 . 1 . . . . . . . . 6238 1 318 . 1 1 28 28 TYR CA C 13 56.033 0.2 . 1 . . . . . . . . 6238 1 319 . 1 1 28 28 TYR HA H 1 4.558 0.02 . 1 . . . . . . . . 6238 1 320 . 1 1 28 28 TYR CB C 13 39.876 0.2 . 1 . . . . . . . . 6238 1 321 . 1 1 28 28 TYR HB3 H 1 2.560 0.02 . 1 . . . . . . . . 6238 1 322 . 1 1 28 28 TYR HB2 H 1 2.409 0.02 . 1 . . . . . . . . 6238 1 323 . 1 1 28 28 TYR CD1 C 13 132.257 0.2 . 1 . . . . . . . . 6238 1 324 . 1 1 28 28 TYR HD1 H 1 6.622 0.02 . 1 . . . . . . . . 6238 1 325 . 1 1 28 28 TYR CE1 C 13 117.588 0.2 . 1 . . . . . . . . 6238 1 326 . 1 1 28 28 TYR HE1 H 1 6.256 0.02 . 1 . . . . . . . . 6238 1 327 . 1 1 28 28 TYR CE2 C 13 117.588 0.2 . 1 . . . . . . . . 6238 1 328 . 1 1 28 28 TYR HE2 H 1 6.256 0.02 . 1 . . . . . . . . 6238 1 329 . 1 1 28 28 TYR CD2 C 13 132.257 0.2 . 1 . . . . . . . . 6238 1 330 . 1 1 28 28 TYR HD2 H 1 6.622 0.02 . 1 . . . . . . . . 6238 1 331 . 1 1 28 28 TYR C C 13 172.787 0.2 . 1 . . . . . . . . 6238 1 332 . 1 1 29 29 ASP N N 15 126.361 0.1 . 1 . . . . . . . . 6238 1 333 . 1 1 29 29 ASP H H 1 8.058 0.02 . 1 . . . . . . . . 6238 1 334 . 1 1 29 29 ASP CA C 13 49.894 0.2 . 1 . . . . . . . . 6238 1 335 . 1 1 29 29 ASP HA H 1 5.929 0.02 . 1 . . . . . . . . 6238 1 336 . 1 1 29 29 ASP CB C 13 43.958 0.2 . 1 . . . . . . . . 6238 1 337 . 1 1 29 29 ASP HB2 H 1 2.402 0.02 . 1 . . . . . . . . 6238 1 338 . 1 1 29 29 ASP HB3 H 1 2.127 0.02 . 1 . . . . . . . . 6238 1 339 . 1 1 29 29 ASP C C 13 174.123 0.2 . 1 . . . . . . . . 6238 1 340 . 1 1 30 30 LEU N N 15 118.104 0.1 . 1 . . . . . . . . 6238 1 341 . 1 1 30 30 LEU H H 1 9.337 0.02 . 1 . . . . . . . . 6238 1 342 . 1 1 30 30 LEU CA C 13 50.349 0.2 . 1 . . . . . . . . 6238 1 343 . 1 1 30 30 LEU HA H 1 6.025 0.02 . 1 . . . . . . . . 6238 1 344 . 1 1 30 30 LEU CB C 13 45.459 0.2 . 1 . . . . . . . . 6238 1 345 . 1 1 30 30 LEU HB3 H 1 1.698 0.02 . 2 . . . . . . . . 6238 1 346 . 1 1 30 30 LEU HB2 H 1 1.615 0.02 . 2 . . . . . . . . 6238 1 347 . 1 1 30 30 LEU CG C 13 24.726 0.2 . 1 . . . . . . . . 6238 1 348 . 1 1 30 30 LEU HG H 1 1.397 0.02 . 1 . . . . . . . . 6238 1 349 . 1 1 30 30 LEU CD1 C 13 22.533 0.2 . 2 . . . . . . . . 6238 1 350 . 1 1 30 30 LEU HD11 H 1 0.886 0.02 . 2 . . . . . . . . 6238 1 351 . 1 1 30 30 LEU HD12 H 1 0.886 0.02 . 2 . . . . . . . . 6238 1 352 . 1 1 30 30 LEU HD13 H 1 0.886 0.02 . 2 . . . . . . . . 6238 1 353 . 1 1 30 30 LEU CD2 C 13 24.726 0.2 . 2 . . . . . . . . 6238 1 354 . 1 1 30 30 LEU HD21 H 1 1.059 0.02 . 2 . . . . . . . . 6238 1 355 . 1 1 30 30 LEU HD22 H 1 1.059 0.02 . 2 . . . . . . . . 6238 1 356 . 1 1 30 30 LEU HD23 H 1 1.059 0.02 . 2 . . . . . . . . 6238 1 357 . 1 1 30 30 LEU C C 13 177.397 0.2 . 1 . . . . . . . . 6238 1 358 . 1 1 31 31 CYS N N 15 119.478 0.1 . 1 . . . . . . . . 6238 1 359 . 1 1 31 31 CYS H H 1 9.452 0.02 . 1 . . . . . . . . 6238 1 360 . 1 1 31 31 CYS CA C 13 54.732 0.2 . 1 . . . . . . . . 6238 1 361 . 1 1 31 31 CYS HA H 1 4.904 0.02 . 1 . . . . . . . . 6238 1 362 . 1 1 31 31 CYS CB C 13 29.903 0.2 . 1 . . . . . . . . 6238 1 363 . 1 1 31 31 CYS HB2 H 1 3.676 0.02 . 2 . . . . . . . . 6238 1 364 . 1 1 31 31 CYS HB3 H 1 2.899 0.02 . 2 . . . . . . . . 6238 1 365 . 1 1 31 31 CYS C C 13 175.265 0.2 . 1 . . . . . . . . 6238 1 366 . 1 1 32 32 ILE N N 15 117.679 0.1 . 1 . . . . . . . . 6238 1 367 . 1 1 32 32 ILE H H 1 9.003 0.02 . 1 . . . . . . . . 6238 1 368 . 1 1 32 32 ILE CA C 13 63.316 0.2 . 1 . . . . . . . . 6238 1 369 . 1 1 32 32 ILE HA H 1 3.848 0.02 . 1 . . . . . . . . 6238 1 370 . 1 1 32 32 ILE CB C 13 35.643 0.2 . 1 . . . . . . . . 6238 1 371 . 1 1 32 32 ILE HB H 1 1.989 0.02 . 1 . . . . . . . . 6238 1 372 . 1 1 32 32 ILE CG2 C 13 15.694 0.2 . 1 . . . . . . . . 6238 1 373 . 1 1 32 32 ILE HG13 H 1 1.560 0.02 . 2 . . . . . . . . 6238 1 374 . 1 1 32 32 ILE HG12 H 1 1.327 0.02 . 2 . . . . . . . . 6238 1 375 . 1 1 32 32 ILE CD1 C 13 11.385 0.2 . 1 . . . . . . . . 6238 1 376 . 1 1 32 32 ILE HD11 H 1 0.874 0.02 . 1 . . . . . . . . 6238 1 377 . 1 1 32 32 ILE HD12 H 1 0.874 0.02 . 1 . . . . . . . . 6238 1 378 . 1 1 32 32 ILE HD13 H 1 0.874 0.02 . 1 . . . . . . . . 6238 1 379 . 1 1 32 32 ILE CG1 C 13 26.523 0.2 . 2 . . . . . . . . 6238 1 380 . 1 1 32 32 ILE HG21 H 1 1.022 0.02 . 1 . . . . . . . . 6238 1 381 . 1 1 32 32 ILE HG22 H 1 1.022 0.02 . 1 . . . . . . . . 6238 1 382 . 1 1 32 32 ILE HG23 H 1 1.022 0.02 . 1 . . . . . . . . 6238 1 383 . 1 1 32 32 ILE C C 13 177.312 0.2 . 1 . . . . . . . . 6238 1 384 . 1 1 33 33 ASN N N 15 119.215 0.1 . 1 . . . . . . . . 6238 1 385 . 1 1 33 33 ASN H H 1 8.071 0.02 . 1 . . . . . . . . 6238 1 386 . 1 1 33 33 ASN ND2 N 15 115.100 0.1 . 1 . . . . . . . . 6238 1 387 . 1 1 33 33 ASN HD22 H 1 7.890 0.02 . 2 . . . . . . . . 6238 1 388 . 1 1 33 33 ASN HD21 H 1 6.980 0.02 . 1 . . . . . . . . 6238 1 389 . 1 1 33 33 ASN CA C 13 54.810 0.2 . 1 . . . . . . . . 6238 1 390 . 1 1 33 33 ASN HA H 1 4.550 0.02 . 1 . . . . . . . . 6238 1 391 . 1 1 33 33 ASN CB C 13 36.986 0.2 . 1 . . . . . . . . 6238 1 392 . 1 1 33 33 ASN HB3 H 1 2.892 0.02 . 1 . . . . . . . . 6238 1 393 . 1 1 33 33 ASN HB2 H 1 2.892 0.02 . 1 . . . . . . . . 6238 1 394 . 1 1 33 33 ASN C C 13 178.724 0.2 . 1 . . . . . . . . 6238 1 395 . 1 1 34 34 CYS N N 15 125.863 0.1 . 1 . . . . . . . . 6238 1 396 . 1 1 34 34 CYS H H 1 9.449 0.02 . 1 . . . . . . . . 6238 1 397 . 1 1 34 34 CYS CA C 13 62.736 0.2 . 1 . . . . . . . . 6238 1 398 . 1 1 34 34 CYS HA H 1 3.927 0.02 . 1 . . . . . . . . 6238 1 399 . 1 1 34 34 CYS CB C 13 28.014 0.2 . 1 . . . . . . . . 6238 1 400 . 1 1 34 34 CYS HB2 H 1 2.999 0.02 . 1 . . . . . . . . 6238 1 401 . 1 1 34 34 CYS HB3 H 1 2.787 0.02 . 1 . . . . . . . . 6238 1 402 . 1 1 34 34 CYS C C 13 177.901 0.2 . 1 . . . . . . . . 6238 1 403 . 1 1 35 35 TYR N N 15 121.271 0.1 . 1 . . . . . . . . 6238 1 404 . 1 1 35 35 TYR H H 1 8.940 0.02 . 1 . . . . . . . . 6238 1 405 . 1 1 35 35 TYR CA C 13 59.597 0.2 . 1 . . . . . . . . 6238 1 406 . 1 1 35 35 TYR HA H 1 3.812 0.02 . 1 . . . . . . . . 6238 1 407 . 1 1 35 35 TYR CB C 13 36.473 0.2 . 1 . . . . . . . . 6238 1 408 . 1 1 35 35 TYR HB2 H 1 2.614 0.02 . 1 . . . . . . . . 6238 1 409 . 1 1 35 35 TYR HB3 H 1 2.571 0.02 . 1 . . . . . . . . 6238 1 410 . 1 1 35 35 TYR CD1 C 13 131.799 0.2 . 1 . . . . . . . . 6238 1 411 . 1 1 35 35 TYR HD1 H 1 6.385 0.02 . 1 . . . . . . . . 6238 1 412 . 1 1 35 35 TYR CE1 C 13 116.777 0.2 . 1 . . . . . . . . 6238 1 413 . 1 1 35 35 TYR HE1 H 1 6.031 0.02 . 1 . . . . . . . . 6238 1 414 . 1 1 35 35 TYR CE2 C 13 116.777 0.2 . 1 . . . . . . . . 6238 1 415 . 1 1 35 35 TYR HE2 H 1 6.031 0.02 . 1 . . . . . . . . 6238 1 416 . 1 1 35 35 TYR CD2 C 13 131.799 0.2 . 1 . . . . . . . . 6238 1 417 . 1 1 35 35 TYR HD2 H 1 6.385 0.02 . 1 . . . . . . . . 6238 1 418 . 1 1 36 36 ASN N N 15 114.596 0.1 . 1 . . . . . . . . 6238 1 419 . 1 1 36 36 ASN H H 1 7.760 0.02 . 1 . . . . . . . . 6238 1 420 . 1 1 36 36 ASN ND2 N 15 112.110 0.1 . 1 . . . . . . . . 6238 1 421 . 1 1 36 36 ASN HD22 H 1 7.640 0.02 . 2 . . . . . . . . 6238 1 422 . 1 1 36 36 ASN HD21 H 1 6.820 0.02 . 2 . . . . . . . . 6238 1 423 . 1 1 36 36 ASN CA C 13 52.775 0.2 . 1 . . . . . . . . 6238 1 424 . 1 1 36 36 ASN HA H 1 4.201 0.02 . 1 . . . . . . . . 6238 1 425 . 1 1 36 36 ASN CB C 13 36.519 0.2 . 1 . . . . . . . . 6238 1 426 . 1 1 36 36 ASN HB2 H 1 2.915 0.02 . 1 . . . . . . . . 6238 1 427 . 1 1 36 36 ASN HB3 H 1 2.788 0.02 . 1 . . . . . . . . 6238 1 428 . 1 1 36 36 ASN C C 13 176.615 0.2 . 1 . . . . . . . . 6238 1 429 . 1 1 37 37 THR N N 15 109.635 0.1 . 1 . . . . . . . . 6238 1 430 . 1 1 37 37 THR H H 1 7.537 0.02 . 1 . . . . . . . . 6238 1 431 . 1 1 37 37 THR CA C 13 60.938 0.2 . 1 . . . . . . . . 6238 1 432 . 1 1 37 37 THR HA H 1 4.227 0.02 . 1 . . . . . . . . 6238 1 433 . 1 1 37 37 THR CB C 13 68.005 0.2 . 1 . . . . . . . . 6238 1 434 . 1 1 37 37 THR HB H 1 4.130 0.02 . 1 . . . . . . . . 6238 1 435 . 1 1 37 37 THR CG2 C 13 19.641 0.2 . 1 . . . . . . . . 6238 1 436 . 1 1 37 37 THR HG21 H 1 1.155 0.02 . 1 . . . . . . . . 6238 1 437 . 1 1 37 37 THR HG22 H 1 1.155 0.02 . 1 . . . . . . . . 6238 1 438 . 1 1 37 37 THR HG23 H 1 1.155 0.02 . 1 . . . . . . . . 6238 1 439 . 1 1 37 37 THR C C 13 175.084 0.2 . 1 . . . . . . . . 6238 1 440 . 1 1 38 38 LYS N N 15 121.959 0.1 . 1 . . . . . . . . 6238 1 441 . 1 1 38 38 LYS H H 1 8.208 0.02 . 1 . . . . . . . . 6238 1 442 . 1 1 38 38 LYS CA C 13 53.702 0.2 . 1 . . . . . . . . 6238 1 443 . 1 1 38 38 LYS HA H 1 4.257 0.02 . 1 . . . . . . . . 6238 1 444 . 1 1 38 38 LYS CB C 13 30.578 0.2 . 1 . . . . . . . . 6238 1 445 . 1 1 38 38 LYS HB3 H 1 1.763 0.02 . 1 . . . . . . . . 6238 1 446 . 1 1 38 38 LYS HB2 H 1 1.763 0.02 . 1 . . . . . . . . 6238 1 447 . 1 1 38 38 LYS CG C 13 22.725 0.2 . 1 . . . . . . . . 6238 1 448 . 1 1 38 38 LYS HG3 H 1 1.343 0.02 . 1 . . . . . . . . 6238 1 449 . 1 1 38 38 LYS HG2 H 1 1.343 0.02 . 1 . . . . . . . . 6238 1 450 . 1 1 38 38 LYS CD C 13 26.652 0.2 . 1 . . . . . . . . 6238 1 451 . 1 1 38 38 LYS HD3 H 1 1.500 0.02 . 1 . . . . . . . . 6238 1 452 . 1 1 38 38 LYS HD2 H 1 1.500 0.02 . 1 . . . . . . . . 6238 1 453 . 1 1 38 38 LYS CE C 13 40.268 0.2 . 1 . . . . . . . . 6238 1 454 . 1 1 38 38 LYS HE3 H 1 2.901 0.02 . 1 . . . . . . . . 6238 1 455 . 1 1 38 38 LYS HE2 H 1 2.901 0.02 . 1 . . . . . . . . 6238 1 456 . 1 1 39 39 SER N N 15 113.801 0.1 . 1 . . . . . . . . 6238 1 457 . 1 1 39 39 SER H H 1 7.760 0.02 . 1 . . . . . . . . 6238 1 458 . 1 1 39 39 SER CA C 13 55.776 0.2 . 1 . . . . . . . . 6238 1 459 . 1 1 39 39 SER HA H 1 3.778 0.02 . 1 . . . . . . . . 6238 1 460 . 1 1 39 39 SER CB C 13 61.015 0.2 . 1 . . . . . . . . 6238 1 461 . 1 1 39 39 SER HB3 H 1 3.551 0.02 . 1 . . . . . . . . 6238 1 462 . 1 1 39 39 SER HB2 H 1 3.551 0.02 . 1 . . . . . . . . 6238 1 463 . 1 1 39 39 SER C C 13 173.037 0.2 . 1 . . . . . . . . 6238 1 464 . 1 1 40 40 HIS N N 15 119.852 0.1 . 1 . . . . . . . . 6238 1 465 . 1 1 40 40 HIS H H 1 8.500 0.02 . 1 . . . . . . . . 6238 1 466 . 1 1 40 40 HIS CA C 13 53.727 0.2 . 1 . . . . . . . . 6238 1 467 . 1 1 40 40 HIS HA H 1 4.567 0.02 . 1 . . . . . . . . 6238 1 468 . 1 1 40 40 HIS CB C 13 29.359 0.2 . 1 . . . . . . . . 6238 1 469 . 1 1 40 40 HIS HB3 H 1 3.229 0.02 . 1 . . . . . . . . 6238 1 470 . 1 1 40 40 HIS HB2 H 1 3.229 0.02 . 1 . . . . . . . . 6238 1 471 . 1 1 40 40 HIS CD2 C 13 126.000 0.2 . 1 . . . . . . . . 6238 1 472 . 1 1 40 40 HIS HD2 H 1 7.180 0.02 . 1 . . . . . . . . 6238 1 473 . 1 1 40 40 HIS CE1 C 13 140.200 0.2 . 1 . . . . . . . . 6238 1 474 . 1 1 40 40 HIS HE1 H 1 7.150 0.02 . 1 . . . . . . . . 6238 1 475 . 1 1 41 41 THR N N 15 113.802 0.1 . 1 . . . . . . . . 6238 1 476 . 1 1 41 41 THR H H 1 7.738 0.02 . 1 . . . . . . . . 6238 1 477 . 1 1 41 41 THR CA C 13 61.138 0.2 . 1 . . . . . . . . 6238 1 478 . 1 1 41 41 THR HA H 1 3.769 0.02 . 1 . . . . . . . . 6238 1 479 . 1 1 41 41 THR CB C 13 66.349 0.2 . 1 . . . . . . . . 6238 1 480 . 1 1 41 41 THR HB H 1 3.559 0.02 . 1 . . . . . . . . 6238 1 481 . 1 1 41 41 THR CG2 C 13 18.727 0.2 . 1 . . . . . . . . 6238 1 482 . 1 1 41 41 THR HG21 H 1 0.647 0.02 . 1 . . . . . . . . 6238 1 483 . 1 1 41 41 THR HG22 H 1 0.647 0.02 . 1 . . . . . . . . 6238 1 484 . 1 1 41 41 THR HG23 H 1 0.647 0.02 . 1 . . . . . . . . 6238 1 485 . 1 1 41 41 THR C C 13 173.709 0.2 . 1 . . . . . . . . 6238 1 486 . 1 1 42 42 HIS N N 15 117.346 0.1 . 1 . . . . . . . . 6238 1 487 . 1 1 42 42 HIS H H 1 6.028 0.02 . 1 . . . . . . . . 6238 1 488 . 1 1 42 42 HIS CA C 13 51.038 0.2 . 1 . . . . . . . . 6238 1 489 . 1 1 42 42 HIS HA H 1 4.813 0.02 . 1 . . . . . . . . 6238 1 490 . 1 1 42 42 HIS CB C 13 32.692 0.2 . 1 . . . . . . . . 6238 1 491 . 1 1 42 42 HIS HB2 H 1 3.642 0.02 . 1 . . . . . . . . 6238 1 492 . 1 1 42 42 HIS HB3 H 1 3.072 0.02 . 1 . . . . . . . . 6238 1 493 . 1 1 42 42 HIS CD2 C 13 118.000 0.2 . 1 . . . . . . . . 6238 1 494 . 1 1 42 42 HIS HD2 H 1 7.090 0.02 . 1 . . . . . . . . 6238 1 495 . 1 1 42 42 HIS CE1 C 13 138.400 0.2 . 1 . . . . . . . . 6238 1 496 . 1 1 42 42 HIS HE1 H 1 7.630 0.02 . 1 . . . . . . . . 6238 1 497 . 1 1 42 42 HIS C C 13 174.487 0.2 . 1 . . . . . . . . 6238 1 498 . 1 1 43 43 LYS N N 15 121.167 0.1 . 1 . . . . . . . . 6238 1 499 . 1 1 43 43 LYS H H 1 8.536 0.02 . 1 . . . . . . . . 6238 1 500 . 1 1 43 43 LYS CA C 13 55.338 0.2 . 1 . . . . . . . . 6238 1 501 . 1 1 43 43 LYS HA H 1 4.168 0.02 . 1 . . . . . . . . 6238 1 502 . 1 1 43 43 LYS CB C 13 30.073 0.2 . 1 . . . . . . . . 6238 1 503 . 1 1 43 43 LYS HB2 H 1 1.839 0.02 . 1 . . . . . . . . 6238 1 504 . 1 1 43 43 LYS HB3 H 1 1.698 0.02 . 1 . . . . . . . . 6238 1 505 . 1 1 43 43 LYS CG C 13 22.950 0.2 . 1 . . . . . . . . 6238 1 506 . 1 1 43 43 LYS HG3 H 1 1.547 0.02 . 2 . . . . . . . . 6238 1 507 . 1 1 43 43 LYS HG2 H 1 1.317 0.02 . 2 . . . . . . . . 6238 1 508 . 1 1 43 43 LYS CD C 13 27.198 0.2 . 1 . . . . . . . . 6238 1 509 . 1 1 43 43 LYS HD3 H 1 1.698 0.02 . 1 . . . . . . . . 6238 1 510 . 1 1 43 43 LYS HD2 H 1 1.698 0.02 . 1 . . . . . . . . 6238 1 511 . 1 1 43 43 LYS CE C 13 40.023 0.2 . 1 . . . . . . . . 6238 1 512 . 1 1 43 43 LYS HE3 H 1 2.982 0.02 . 1 . . . . . . . . 6238 1 513 . 1 1 43 43 LYS HE2 H 1 2.982 0.02 . 1 . . . . . . . . 6238 1 514 . 1 1 43 43 LYS C C 13 176.105 0.2 . 1 . . . . . . . . 6238 1 515 . 1 1 44 44 MET N N 15 126.858 0.1 . 1 . . . . . . . . 6238 1 516 . 1 1 44 44 MET H H 1 8.907 0.02 . 1 . . . . . . . . 6238 1 517 . 1 1 44 44 MET CA C 13 52.261 0.2 . 1 . . . . . . . . 6238 1 518 . 1 1 44 44 MET HA H 1 5.401 0.02 . 1 . . . . . . . . 6238 1 519 . 1 1 44 44 MET CB C 13 35.621 0.2 . 1 . . . . . . . . 6238 1 520 . 1 1 44 44 MET HB3 H 1 2.157 0.02 . 1 . . . . . . . . 6238 1 521 . 1 1 44 44 MET HB2 H 1 2.157 0.02 . 1 . . . . . . . . 6238 1 522 . 1 1 44 44 MET CG C 13 31.404 0.2 . 1 . . . . . . . . 6238 1 523 . 1 1 44 44 MET HG3 H 1 3.255 0.02 . 2 . . . . . . . . 6238 1 524 . 1 1 44 44 MET HG2 H 1 2.252 0.02 . 2 . . . . . . . . 6238 1 525 . 1 1 44 44 MET CE C 13 16.790 0.2 . 1 . . . . . . . . 6238 1 526 . 1 1 44 44 MET HE1 H 1 1.890 0.02 . 1 . . . . . . . . 6238 1 527 . 1 1 44 44 MET HE2 H 1 1.890 0.02 . 1 . . . . . . . . 6238 1 528 . 1 1 44 44 MET HE3 H 1 1.890 0.02 . 1 . . . . . . . . 6238 1 529 . 1 1 44 44 MET C C 13 174.402 0.2 . 1 . . . . . . . . 6238 1 530 . 1 1 45 45 VAL N N 15 117.113 0.1 . 1 . . . . . . . . 6238 1 531 . 1 1 45 45 VAL H H 1 8.876 0.02 . 1 . . . . . . . . 6238 1 532 . 1 1 45 45 VAL CA C 13 57.665 0.2 . 1 . . . . . . . . 6238 1 533 . 1 1 45 45 VAL HA H 1 4.598 0.02 . 1 . . . . . . . . 6238 1 534 . 1 1 45 45 VAL CB C 13 33.092 0.2 . 1 . . . . . . . . 6238 1 535 . 1 1 45 45 VAL HB H 1 1.967 0.02 . 1 . . . . . . . . 6238 1 536 . 1 1 45 45 VAL CG2 C 13 18.926 0.2 . 2 . . . . . . . . 6238 1 537 . 1 1 45 45 VAL HG11 H 1 0.790 0.02 . 2 . . . . . . . . 6238 1 538 . 1 1 45 45 VAL HG12 H 1 0.790 0.02 . 2 . . . . . . . . 6238 1 539 . 1 1 45 45 VAL HG13 H 1 0.790 0.02 . 2 . . . . . . . . 6238 1 540 . 1 1 45 45 VAL CG1 C 13 17.860 0.2 . 2 . . . . . . . . 6238 1 541 . 1 1 45 45 VAL HG21 H 1 0.760 0.02 . 2 . . . . . . . . 6238 1 542 . 1 1 45 45 VAL HG22 H 1 0.760 0.02 . 2 . . . . . . . . 6238 1 543 . 1 1 45 45 VAL HG23 H 1 0.760 0.02 . 2 . . . . . . . . 6238 1 544 . 1 1 45 45 VAL C C 13 173.953 0.2 . 1 . . . . . . . . 6238 1 545 . 1 1 46 46 LYS N N 15 128.934 0.1 . 1 . . . . . . . . 6238 1 546 . 1 1 46 46 LYS H H 1 8.171 0.02 . 1 . . . . . . . . 6238 1 547 . 1 1 46 46 LYS CA C 13 53.711 0.2 . 1 . . . . . . . . 6238 1 548 . 1 1 46 46 LYS HA H 1 3.774 0.02 . 1 . . . . . . . . 6238 1 549 . 1 1 46 46 LYS CB C 13 29.265 0.2 . 1 . . . . . . . . 6238 1 550 . 1 1 46 46 LYS HB2 H 1 0.911 0.02 . 1 . . . . . . . . 6238 1 551 . 1 1 46 46 LYS HB3 H 1 -0.449 0.02 . 1 . . . . . . . . 6238 1 552 . 1 1 46 46 LYS CG C 13 21.985 0.2 . 1 . . . . . . . . 6238 1 553 . 1 1 46 46 LYS HG3 H 1 0.389 0.02 . 2 . . . . . . . . 6238 1 554 . 1 1 46 46 LYS HG2 H 1 -0.247 0.02 . 2 . . . . . . . . 6238 1 555 . 1 1 46 46 LYS CD C 13 26.962 0.2 . 1 . . . . . . . . 6238 1 556 . 1 1 46 46 LYS HD3 H 1 0.987 0.02 . 1 . . . . . . . . 6238 1 557 . 1 1 46 46 LYS HD2 H 1 0.987 0.02 . 1 . . . . . . . . 6238 1 558 . 1 1 46 46 LYS CE C 13 39.331 0.2 . 1 . . . . . . . . 6238 1 559 . 1 1 46 46 LYS HE3 H 1 2.367 0.02 . 1 . . . . . . . . 6238 1 560 . 1 1 46 46 LYS HE2 H 1 2.367 0.02 . 1 . . . . . . . . 6238 1 561 . 1 1 46 46 LYS C C 13 175.531 0.2 . 1 . . . . . . . . 6238 1 562 . 1 1 47 47 TRP N N 15 129.761 0.1 . 1 . . . . . . . . 6238 1 563 . 1 1 47 47 TRP H H 1 9.066 0.02 . 1 . . . . . . . . 6238 1 564 . 1 1 47 47 TRP NE1 N 15 128.350 0.1 . 1 . . . . . . . . 6238 1 565 . 1 1 47 47 TRP HE1 H 1 9.860 0.02 . 1 . . . . . . . . 6238 1 566 . 1 1 47 47 TRP CA C 13 53.449 0.2 . 1 . . . . . . . . 6238 1 567 . 1 1 47 47 TRP HA H 1 4.627 0.02 . 1 . . . . . . . . 6238 1 568 . 1 1 47 47 TRP CB C 13 29.693 0.2 . 1 . . . . . . . . 6238 1 569 . 1 1 47 47 TRP HB3 H 1 2.943 0.02 . 2 . . . . . . . . 6238 1 570 . 1 1 47 47 TRP HB2 H 1 2.626 0.02 . 2 . . . . . . . . 6238 1 571 . 1 1 47 47 TRP CD1 C 13 125.300 0.2 . 1 . . . . . . . . 6238 1 572 . 1 1 47 47 TRP HD1 H 1 6.960 0.02 . 1 . . . . . . . . 6238 1 573 . 1 1 47 47 TRP HE3 H 1 7.250 0.02 . 1 . . . . . . . . 6238 1 574 . 1 1 47 47 TRP HZ2 H 1 6.760 0.02 . 1 . . . . . . . . 6238 1 575 . 1 1 47 47 TRP HZ3 H 1 7.030 0.02 . 1 . . . . . . . . 6238 1 576 . 1 1 47 47 TRP CH2 C 13 114.200 0.2 . 1 . . . . . . . . 6238 1 577 . 1 1 47 47 TRP HH2 H 1 7.300 0.02 . 1 . . . . . . . . 6238 1 578 . 1 1 47 47 TRP C C 13 175.224 0.2 . 1 . . . . . . . . 6238 1 579 . 1 1 48 48 GLY N N 15 110.046 0.1 . 1 . . . . . . . . 6238 1 580 . 1 1 48 48 GLY H H 1 8.017 0.02 . 1 . . . . . . . . 6238 1 581 . 1 1 48 48 GLY CA C 13 42.462 0.2 . 1 . . . . . . . . 6238 1 582 . 1 1 48 48 GLY HA3 H 1 4.124 0.02 . 2 . . . . . . . . 6238 1 583 . 1 1 48 48 GLY HA2 H 1 3.805 0.02 . 2 . . . . . . . . 6238 1 584 . 1 1 48 48 GLY C C 13 173.481 0.2 . 1 . . . . . . . . 6238 1 585 . 1 1 49 49 LEU N N 15 121.437 0.1 . 1 . . . . . . . . 6238 1 586 . 1 1 49 49 LEU H H 1 8.204 0.02 . 1 . . . . . . . . 6238 1 587 . 1 1 49 49 LEU CA C 13 53.043 0.2 . 1 . . . . . . . . 6238 1 588 . 1 1 49 49 LEU HA H 1 4.205 0.02 . 1 . . . . . . . . 6238 1 589 . 1 1 49 49 LEU CB C 13 40.330 0.2 . 1 . . . . . . . . 6238 1 590 . 1 1 49 49 LEU HB3 H 1 1.495 0.02 . 1 . . . . . . . . 6238 1 591 . 1 1 49 49 LEU HB2 H 1 1.495 0.02 . 1 . . . . . . . . 6238 1 592 . 1 1 49 49 LEU CG C 13 24.747 0.2 . 1 . . . . . . . . 6238 1 593 . 1 1 49 49 LEU HG H 1 1.495 0.02 . 1 . . . . . . . . 6238 1 594 . 1 1 49 49 LEU CD1 C 13 21.428 0.2 . 2 . . . . . . . . 6238 1 595 . 1 1 49 49 LEU HD11 H 1 0.747 0.02 . 2 . . . . . . . . 6238 1 596 . 1 1 49 49 LEU HD12 H 1 0.747 0.02 . 2 . . . . . . . . 6238 1 597 . 1 1 49 49 LEU HD13 H 1 0.747 0.02 . 2 . . . . . . . . 6238 1 598 . 1 1 49 49 LEU CD2 C 13 22.864 0.2 . 2 . . . . . . . . 6238 1 599 . 1 1 49 49 LEU HD21 H 1 0.790 0.02 . 2 . . . . . . . . 6238 1 600 . 1 1 49 49 LEU HD22 H 1 0.790 0.02 . 2 . . . . . . . . 6238 1 601 . 1 1 49 49 LEU HD23 H 1 0.790 0.02 . 2 . . . . . . . . 6238 1 602 . 1 1 49 49 LEU C C 13 178.016 0.2 . 1 . . . . . . . . 6238 1 603 . 1 1 50 50 GLY N N 15 110.036 0.1 . 1 . . . . . . . . 6238 1 604 . 1 1 50 50 GLY H H 1 8.436 0.02 . 1 . . . . . . . . 6238 1 605 . 1 1 50 50 GLY CA C 13 43.283 0.2 . 1 . . . . . . . . 6238 1 606 . 1 1 50 50 GLY HA2 H 1 3.818 0.02 . 1 . . . . . . . . 6238 1 607 . 1 1 50 50 GLY HA3 H 1 3.818 0.02 . 1 . . . . . . . . 6238 1 608 . 1 1 50 50 GLY C C 13 173.967 0.2 . 1 . . . . . . . . 6238 1 609 . 1 1 51 51 LEU N N 15 121.610 0.1 . 1 . . . . . . . . 6238 1 610 . 1 1 51 51 LEU H H 1 7.999 0.02 . 1 . . . . . . . . 6238 1 611 . 1 1 51 51 LEU CA C 13 52.680 0.2 . 1 . . . . . . . . 6238 1 612 . 1 1 51 51 LEU HA H 1 4.289 0.02 . 1 . . . . . . . . 6238 1 613 . 1 1 51 51 LEU CB C 13 40.157 0.2 . 1 . . . . . . . . 6238 1 614 . 1 1 51 51 LEU HB3 H 1 1.505 0.02 . 1 . . . . . . . . 6238 1 615 . 1 1 51 51 LEU HB2 H 1 1.505 0.02 . 1 . . . . . . . . 6238 1 616 . 1 1 51 51 LEU CG C 13 27.390 0.2 . 1 . . . . . . . . 6238 1 617 . 1 1 51 51 LEU HG H 1 1.505 0.02 . 1 . . . . . . . . 6238 1 618 . 1 1 51 51 LEU CD1 C 13 20.996 0.2 . 2 . . . . . . . . 6238 1 619 . 1 1 51 51 LEU HD11 H 1 0.735 0.02 . 2 . . . . . . . . 6238 1 620 . 1 1 51 51 LEU HD12 H 1 0.735 0.02 . 2 . . . . . . . . 6238 1 621 . 1 1 51 51 LEU HD13 H 1 0.735 0.02 . 2 . . . . . . . . 6238 1 622 . 1 1 51 51 LEU CD2 C 13 22.947 0.2 . 2 . . . . . . . . 6238 1 623 . 1 1 51 51 LEU HD21 H 1 0.808 0.02 . 2 . . . . . . . . 6238 1 624 . 1 1 51 51 LEU HD22 H 1 0.808 0.02 . 2 . . . . . . . . 6238 1 625 . 1 1 51 51 LEU HD23 H 1 0.808 0.02 . 2 . . . . . . . . 6238 1 626 . 1 1 51 51 LEU C C 13 176.182 0.2 . 1 . . . . . . . . 6238 1 627 . 1 1 52 52 ASP N N 15 125.844 0.1 . 1 . . . . . . . . 6238 1 628 . 1 1 52 52 ASP H H 1 7.816 0.02 . 1 . . . . . . . . 6238 1 629 . 1 1 52 52 ASP HA H 1 4.272 0.02 . 1 . . . . . . . . 6238 1 630 . 1 1 52 52 ASP HB3 H 1 2.565 0.02 . 2 . . . . . . . . 6238 1 631 . 1 1 52 52 ASP HB2 H 1 2.480 0.02 . 2 . . . . . . . . 6238 1 stop_ save_