data_18004 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18004 _Entry.Title ; Structural and functional analysis of the DEAF-1 and BS69 MYND domains ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-18 _Entry.Accession_date 2011-10-18 _Entry.Last_release_date 2012-11-05 _Entry.Original_release_date 2012-11-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 F. Kateb . . . 18004 2 H. Perrin . . . 18004 3 Kostantinos Tripsianes . . . 18004 4 P. Zou . . . 18004 5 R. Spadaccini . . . 18004 6 M. Bottomley . . . 18004 7 A. Bepperling . . . 18004 8 S. Ansieau . . . 18004 9 M. Sattler . . . 18004 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 1 'not applicable' 'not applicable' . 18004 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . tripsianesGroup . 18004 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DEAF-1 . 18004 MYND . 18004 NMR . 18004 'PRO BINDING' . 18004 'protein binding' . 18004 TRANSCRIPTION . 18004 'transcriptional regulation' . 18004 zinc-binding . 18004 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18004 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 18004 '15N chemical shifts' 52 18004 '1H chemical shifts' 280 18004 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 . . 2012-11-05 2011-10-18 original author . 18004 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18005 'Molecular System' 18004 BMRB 18006 'Molecular System' 18004 BMRB 18007 'Molecular System' 18004 BMRB 18008 'Molecular System' 18004 PDB 4A24 'BMRB Entry Tracking System' 18004 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18004 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural and functional analysis of the DEAF-1 and BS69 MYND domains' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular biology' _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 F. Kateb . . . 18004 1 2 H. Perrin . . . 18004 1 3 Kostantinos Tripsianes . . . 18004 1 4 P. Zou . . . 18004 1 5 R. Spadaccini . . . 18004 1 6 M. Bottomley . . . 18004 1 7 A. Bepperling . . . 18004 1 8 S. Ansieau . . . 18004 1 9 M. Sattler . . . 18004 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18004 _Assembly.ID 1 _Assembly.Name 'Structural and functional analysis of the DEAF-1 and BS69 MYND domains' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 5393.6034 _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 'DEFORMED EPIDERMAL AUTOREGULATORY FACTOR 1 HOMOLO' 1 $DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO A . yes native no no . . . 18004 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 18004 1 3 'ZINC ION' 2 $ZN C . no native no no . . . 18004 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 7 7 SG . 2 . 2 ZN 1 1 ZN . . 504 CYS SG . . 1 ZN ZN 18004 1 2 coordination single . 1 . 1 CYS 10 10 SG . 2 . 2 ZN 1 1 ZN . . 507 CYS SG . . 1 ZN ZN 18004 1 3 coordination single . 1 . 1 CYS 18 18 SG . 2 . 2 ZN 1 1 ZN . . 515 CYS SG . . 1 ZN ZN 18004 1 4 coordination single . 1 . 1 CYS 21 21 SG . 2 . 2 ZN 1 1 ZN . . 518 CYS SG . . 1 ZN ZN 18004 1 5 coordination single . 1 . 1 CYS 27 27 SG . 3 . 2 ZN 1 1 ZN . . 524 CYS SG . . 1 ZN ZN 18004 1 6 coordination single . 1 . 1 CYS 31 31 SG . 3 . 2 ZN 1 1 ZN . . 528 CYS SG . . 1 ZN ZN 18004 1 7 coordination single . 1 . 1 CYS 43 43 SG . 3 . 2 ZN 1 1 ZN . . 540 CYS SG . . 1 ZN ZN 18004 1 8 coordination single . 1 . 1 HIS 39 39 NE2 . 3 . 2 ZN 1 1 ZN . . 536 HIS SG . . 1 ZN ZN 18004 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO _Entity.Sf_category entity _Entity.Sf_framecode DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO _Entity.Entry_ID 18004 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMEQSCVNCGREAMSECTG CHKVNYCSTFCQRKDWKDHQ HICGQSA ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'RESIDUES 501-544' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5262.8434 _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 yes UNP DEAF1_HUMAN . O75398 . . . "the first three residues, GAM, result from the TEV cleavage site to remove the N-terminal tag" . . . . . . . . . . 18004 1 2 no PDB 2JW6 . "Solution Structure Of The Deaf1 Mynd Domain" . . . . . 93.62 52 100.00 100.00 2.90e-23 . . . . 18004 1 3 no PDB 4A24 . "Structural And Functional Analysis Of The Deaf-1 And Bs69 Mynd Domains" . . . . . 100.00 47 100.00 100.00 1.81e-25 . . . . 18004 1 4 no DBJ BAD93068 . "suppressin variant [Homo sapiens]" . . . . . 70.21 348 96.97 96.97 4.45e-15 . . . . 18004 1 5 no DBJ BAE27251 . "unnamed protein product [Mus musculus]" . . . . . 93.62 566 97.73 100.00 1.44e-24 . . . . 18004 1 6 no DBJ BAF82562 . "unnamed protein product [Homo sapiens]" . . . . . 93.62 497 100.00 100.00 4.17e-25 . . . . 18004 1 7 no DBJ BAF84072 . "unnamed protein product [Homo sapiens]" . . . . . 93.62 565 100.00 100.00 3.79e-25 . . . . 18004 1 8 no DBJ BAH24132 . "deformed epidermal autoregulatory factor 1 [synthetic construct]" . . . . . 93.62 497 100.00 100.00 4.17e-25 . . . . 18004 1 9 no GB AAB62704 . "suppressin [Homo sapiens]" . . . . . 93.62 497 97.73 97.73 2.62e-24 . . . . 18004 1 10 no GB AAC25716 . "suppressin [Homo sapiens]" . . . . . 93.62 497 100.00 100.00 4.77e-25 . . . . 18004 1 11 no GB AAC25719 . "suppressin [Homo sapiens]" . . . . . 93.62 497 100.00 100.00 3.88e-25 . . . . 18004 1 12 no GB AAC79676 . "nuclear DEAF-1 related transcriptional regulator protein [Homo sapiens]" . . . . . 93.62 565 100.00 100.00 3.79e-25 . . . . 18004 1 13 no GB AAC79677 . "nuclear DEAF-1 related transcriptional regulator protein 8 [Homo sapiens]" . . . . . 93.62 551 100.00 100.00 4.89e-25 . . . . 18004 1 14 no REF NP_001008974 . "deformed epidermal autoregulatory factor 1 homolog [Pan troglodytes]" . . . . . 93.62 565 97.73 100.00 1.15e-24 . . . . 18004 1 15 no REF NP_001269001 . "deformed epidermal autoregulatory factor 1 homolog isoform 2 precursor [Mus musculus]" . . . . . 93.62 311 97.73 100.00 7.36e-24 . . . . 18004 1 16 no REF NP_058570 . "deformed epidermal autoregulatory factor 1 homolog isoform 1 [Mus musculus]" . . . . . 93.62 566 97.73 100.00 1.44e-24 . . . . 18004 1 17 no REF NP_066288 . "deformed epidermal autoregulatory factor 1 homolog isoform a [Homo sapiens]" . . . . . 93.62 565 100.00 100.00 3.79e-25 . . . . 18004 1 18 no REF NP_113989 . "deformed epidermal autoregulatory factor 1 homolog [Rattus norvegicus]" . . . . . 93.62 565 97.73 100.00 1.43e-24 . . . . 18004 1 19 no SP O75398 . "RecName: Full=Deformed epidermal autoregulatory factor 1 homolog; AltName: Full=Nuclear DEAF-1-related transcriptional regulato" . . . . . 93.62 565 100.00 100.00 3.79e-25 . . . . 18004 1 20 no SP O77562 . "RecName: Full=Deformed epidermal autoregulatory factor 1 homolog; AltName: Full=Nuclear DEAF-1-related transcriptional regulato" . . . . . 93.62 565 97.73 100.00 1.15e-24 . . . . 18004 1 21 no SP O88450 . "RecName: Full=Deformed epidermal autoregulatory factor 1 homolog; AltName: Full=Nuclear DEAF-1-related transcriptional regulato" . . . . . 93.62 565 97.73 100.00 1.43e-24 . . . . 18004 1 22 no SP Q9Z1T5 . "RecName: Full=Deformed epidermal autoregulatory factor 1 homolog; AltName: Full=Nuclear DEAF-1-related transcriptional regulato" . . . . . 93.62 566 97.73 100.00 1.44e-24 . . . . 18004 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 1 498 GLY . 18004 1 2 499 ALA . 18004 1 3 500 MET . 18004 1 4 501 GLU . 18004 1 5 502 GLN . 18004 1 6 503 SER . 18004 1 7 504 CYS . 18004 1 8 505 VAL . 18004 1 9 506 ASN . 18004 1 10 507 CYS . 18004 1 11 508 GLY . 18004 1 12 509 ARG . 18004 1 13 510 GLU . 18004 1 14 511 ALA . 18004 1 15 512 MET . 18004 1 16 513 SER . 18004 1 17 514 GLU . 18004 1 18 515 CYS . 18004 1 19 516 THR . 18004 1 20 517 GLY . 18004 1 21 518 CYS . 18004 1 22 519 HIS . 18004 1 23 520 LYS . 18004 1 24 521 VAL . 18004 1 25 522 ASN . 18004 1 26 523 TYR . 18004 1 27 524 CYS . 18004 1 28 525 SER . 18004 1 29 526 THR . 18004 1 30 527 PHE . 18004 1 31 528 CYS . 18004 1 32 529 GLN . 18004 1 33 530 ARG . 18004 1 34 531 LYS . 18004 1 35 532 ASP . 18004 1 36 533 TRP . 18004 1 37 534 LYS . 18004 1 38 535 ASP . 18004 1 39 536 HIS . 18004 1 40 537 GLN . 18004 1 41 538 HIS . 18004 1 42 539 ILE . 18004 1 43 540 CYS . 18004 1 44 541 GLY . 18004 1 45 542 GLN . 18004 1 46 543 SER . 18004 1 47 544 ALA . 18004 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 18004 1 . ALA 2 2 18004 1 . MET 3 3 18004 1 . GLU 4 4 18004 1 . GLN 5 5 18004 1 . SER 6 6 18004 1 . CYS 7 7 18004 1 . VAL 8 8 18004 1 . ASN 9 9 18004 1 . CYS 10 10 18004 1 . GLY 11 11 18004 1 . ARG 12 12 18004 1 . GLU 13 13 18004 1 . ALA 14 14 18004 1 . MET 15 15 18004 1 . SER 16 16 18004 1 . GLU 17 17 18004 1 . CYS 18 18 18004 1 . THR 19 19 18004 1 . GLY 20 20 18004 1 . CYS 21 21 18004 1 . HIS 22 22 18004 1 . LYS 23 23 18004 1 . VAL 24 24 18004 1 . ASN 25 25 18004 1 . TYR 26 26 18004 1 . CYS 27 27 18004 1 . SER 28 28 18004 1 . THR 29 29 18004 1 . PHE 30 30 18004 1 . CYS 31 31 18004 1 . GLN 32 32 18004 1 . ARG 33 33 18004 1 . LYS 34 34 18004 1 . ASP 35 35 18004 1 . TRP 36 36 18004 1 . LYS 37 37 18004 1 . ASP 38 38 18004 1 . HIS 39 39 18004 1 . GLN 40 40 18004 1 . HIS 41 41 18004 1 . ILE 42 42 18004 1 . CYS 43 43 18004 1 . GLY 44 44 18004 1 . GLN 45 45 18004 1 . SER 46 46 18004 1 . ALA 47 47 18004 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 18004 _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 . 18004 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 18004 _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 $DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18004 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 18004 _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 $DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) 'E. coli BL21 (DE3)' . . . . 'E. coli BL21 (DE3)' . . . . . . 'pETMThx(modified from pET24d)' . . pETMThx-MYND . . . . . . 18004 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 18004 _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 Oct 19 10:23:22 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 InChI=1S/Zn/q+2 InChI InChI 1.03 18004 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18004 ZN [Zn++] SMILES CACTVS 3.341 18004 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18004 ZN [Zn+2] SMILES ACDLabs 10.04 18004 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18004 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18004 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 18004 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18004 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 . 18004 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18004 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 1mmol/l _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% water/90% 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 'DEFORMED EPIDERMAL AUTOREGULATORY FACTOR 1 HOMOLO' '[U-13C; U-15N]' . . 1 $DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO . . 1 . . mM . . . . 18004 1 2 H2O 'natural abundance' . . . . . . 10 . . % . . . . 18004 1 3 D2O 'natural abundance' . . . . . . 90 . . % . . . . 18004 1 4 PO4 'natural abundance' . . . . . . 50 . . mM . . . . 18004 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 18004 1 6 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18004 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18004 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.5], temp [295], pressure [1], ionStrength [100.0]' 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' 100.000 . mM 18004 1 pH 6.500 . pH 18004 1 pressure 1.000 . atm 18004 1 temperature 295.000 . K 18004 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA-CNS _Software.Sf_category software _Software.Sf_framecode ARIA-CNS _Software.Entry_ID 18004 _Software.ID 1 _Software.Name ARIA-CNS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18004 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18004 1 stop_ save_ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18004 _Software.ID 2 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID AutoDep . . 18004 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18004 2 stop_ save_ save_CNS-ARIA _Software.Sf_category software _Software.Sf_framecode CNS-ARIA _Software.Entry_ID 18004 _Software.ID 3 _Software.Name CNS-ARIA _Software.Version any _Software.Details 'DISTANCE RESTRAINTS DERIVED FROM FROM TALOS BASED ON SECONDARY CHEMICAL SHIFTS, AND RDC RESTRAINTS WERE APPLIED FOR A WATER REFINEMENT CALCULATION USING A SIMULATED ANNEALING PROTOCOL IN CNS. THE ZINC COORDINATION GEOMETRY WAS DEFINED AND MAINTAINED BY DISTANCE AND ANGLE RESTRAINTS.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18004 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18004 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18004 _Software.ID 4 _Software.Name CYANA _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18004 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18004 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18004 _Software.ID 5 _Software.Name NMRPipe _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18004 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18004 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18004 _Software.ID 6 _Software.Name SPARKY _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18004 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18004 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18004 _Software.ID 7 _Software.Name TALOS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18004 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18004 7 stop_ save_ save_simulated_annealing _Method.Sf_category method _Method.Sf_framecode simulated_annealing _Method.Entry_ID 18004 _Method.ID 1 _Method.Derivation_type . _Method.Details 'simulated annealing' _Method.Computer_ID . _Method.Computer_label . 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 18004 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18004 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18004 _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 Avance . 600 . . . 18004 1 2 spectrometer_2 Bruker Avance . 900 . . . 18004 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 18004 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18004 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18004 1 3 '3D 1H-13C NOESY (aliphatic carbons)' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18004 1 4 '3D 1H-13C NOESY (aromatic carbons)' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18004 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18004 1 6 '3D 1H-13C NOESY (ALIPHATIC CARBONS)' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18004 1 7 '3D 1H-13C NOESY (AROMATIC CARBONS)' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18004 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 18004 _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 0.0 internal indirect 0.25144953 . . . . . . . . . 18004 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 1 . . . . . . . . . 18004 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 18004 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18004 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4a24/ebi/MYNDcs_9.bmrb.csh' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 solution 18004 1 2 '3D 1H-15N NOESY' 1 $sample_1 solution 18004 1 3 '3D 1H-13C NOESY (aliphatic carbons)' 1 $sample_1 solution 18004 1 4 '3D 1H-13C NOESY (aromatic carbons)' 1 $sample_1 solution 18004 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 2 2 ALA CA C 13 52.773 0.063 . 1 . 1 . . 499 ALA CA . 18004 1 2 . 1 1 2 2 ALA HA H 1 4.348 0.020 . 1 . 2 . . 499 ALA HA . 18004 1 3 . 1 1 2 2 ALA CB C 13 19.362 0.200 . 1 . 3 . . 499 ALA CB . 18004 1 4 . 1 1 2 2 ALA HB1 H 1 1.396 0.030 . 1 . 4 . . 499 ALA HB1 . 18004 1 5 . 1 1 2 2 ALA HB2 H 1 1.396 0.030 . 1 . 4 . . 499 ALA HB2 . 18004 1 6 . 1 1 2 2 ALA HB3 H 1 1.396 0.030 . 1 . 4 . . 499 ALA HB3 . 18004 1 7 . 1 1 2 2 ALA C C 13 177.969 0.200 . 1 . 5 . . 499 ALA C . 18004 1 8 . 1 1 3 3 MET N N 15 119.235 0.200 . 1 . 6 . . 500 MET N . 18004 1 9 . 1 1 3 3 MET H H 1 8.517 0.008 . 1 . 7 . . 500 MET H . 18004 1 10 . 1 1 3 3 MET CA C 13 55.539 0.060 . 1 . 8 . . 500 MET CA . 18004 1 11 . 1 1 3 3 MET HA H 1 4.434 0.014 . 1 . 9 . . 500 MET HA . 18004 1 12 . 1 1 3 3 MET CB C 13 32.690 0.099 . 1 . 10 . . 500 MET CB . 18004 1 13 . 1 1 3 3 MET HB2 H 1 2.100 0.020 . 2 . 11 . . 500 MET HB2 . 18004 1 14 . 1 1 3 3 MET HB3 H 1 2.029 0.020 . 2 . 12 . . 500 MET HB3 . 18004 1 15 . 1 1 3 3 MET CG C 13 32.115 0.052 . 1 . 13 . . 500 MET CG . 18004 1 16 . 1 1 3 3 MET HG2 H 1 2.603 0.020 . 2 . 14 . . 500 MET HG2 . 18004 1 17 . 1 1 3 3 MET HG3 H 1 2.534 0.020 . 2 . 15 . . 500 MET HG3 . 18004 1 18 . 1 1 3 3 MET C C 13 176.311 0.200 . 1 . 16 . . 500 MET C . 18004 1 19 . 1 1 4 4 GLU N N 15 121.554 0.015 . 1 . 17 . . 501 GLU N . 18004 1 20 . 1 1 4 4 GLU H H 1 8.504 0.015 . 1 . 18 . . 501 GLU H . 18004 1 21 . 1 1 4 4 GLU CA C 13 57.174 0.200 . 1 . 19 . . 501 GLU CA . 18004 1 22 . 1 1 4 4 GLU HA H 1 4.273 0.020 . 1 . 20 . . 501 GLU HA . 18004 1 23 . 1 1 4 4 GLU CB C 13 29.854 0.200 . 1 . 21 . . 501 GLU CB . 18004 1 24 . 1 1 4 4 GLU HB2 H 1 1.962 0.020 . 1 . 22 . . 501 GLU HB2 . 18004 1 25 . 1 1 4 4 GLU HB3 H 1 1.962 0.020 . 1 . 23 . . 501 GLU HB3 . 18004 1 26 . 1 1 4 4 GLU CG C 13 35.974 0.425 . 1 . 24 . . 501 GLU CG . 18004 1 27 . 1 1 4 4 GLU HG2 H 1 2.286 0.030 . 1 . 25 . . 501 GLU HG2 . 18004 1 28 . 1 1 4 4 GLU HG3 H 1 2.286 0.030 . 1 . 26 . . 501 GLU HG3 . 18004 1 29 . 1 1 4 4 GLU C C 13 176.436 0.200 . 1 . 27 . . 501 GLU C . 18004 1 30 . 1 1 5 5 GLN N N 15 120.273 0.023 . 1 . 28 . . 502 GLN N . 18004 1 31 . 1 1 5 5 GLN H H 1 8.275 0.020 . 1 . 29 . . 502 GLN H . 18004 1 32 . 1 1 5 5 GLN CA C 13 55.153 0.200 . 1 . 30 . . 502 GLN CA . 18004 1 33 . 1 1 5 5 GLN HA H 1 4.418 0.018 . 1 . 31 . . 502 GLN HA . 18004 1 34 . 1 1 5 5 GLN CB C 13 29.583 0.150 . 1 . 32 . . 502 GLN CB . 18004 1 35 . 1 1 5 5 GLN HB2 H 1 1.863 0.008 . 2 . 33 . . 502 GLN HB2 . 18004 1 36 . 1 1 5 5 GLN HB3 H 1 2.046 0.005 . 2 . 34 . . 502 GLN HB3 . 18004 1 37 . 1 1 5 5 GLN CG C 13 33.837 0.027 . 1 . 35 . . 502 GLN CG . 18004 1 38 . 1 1 5 5 GLN HG2 H 1 2.313 0.004 . 1 . 36 . . 502 GLN HG2 . 18004 1 39 . 1 1 5 5 GLN HG3 H 1 2.313 0.004 . 1 . 37 . . 502 GLN HG3 . 18004 1 40 . 1 1 5 5 GLN NE2 N 15 112.132 0.060 . 1 . 38 . . 502 GLN NE2 . 18004 1 41 . 1 1 5 5 GLN HE21 H 1 6.835 0.020 . 1 . 39 . . 502 GLN HE21 . 18004 1 42 . 1 1 5 5 GLN HE22 H 1 7.496 0.020 . 1 . 40 . . 502 GLN HE22 . 18004 1 43 . 1 1 5 5 GLN C C 13 175.403 0.200 . 1 . 41 . . 502 GLN C . 18004 1 44 . 1 1 6 6 SER N N 15 116.478 0.008 . 1 . 42 . . 503 SER N . 18004 1 45 . 1 1 6 6 SER H H 1 8.229 0.006 . 1 . 43 . . 503 SER H . 18004 1 46 . 1 1 6 6 SER CA C 13 57.034 0.009 . 1 . 44 . . 503 SER CA . 18004 1 47 . 1 1 6 6 SER HA H 1 4.625 0.005 . 1 . 45 . . 503 SER HA . 18004 1 48 . 1 1 6 6 SER CB C 13 65.197 0.033 . 1 . 46 . . 503 SER CB . 18004 1 49 . 1 1 6 6 SER HB2 H 1 3.503 0.020 . 2 . 47 . . 503 SER HB2 . 18004 1 50 . 1 1 6 6 SER HB3 H 1 3.470 0.002 . 2 . 48 . . 503 SER HB3 . 18004 1 51 . 1 1 6 6 SER C C 13 172.415 0.200 . 1 . 49 . . 503 SER C . 18004 1 52 . 1 1 7 7 CYS N N 15 124.055 0.007 . 1 . 50 . . 504 CYS N . 18004 1 53 . 1 1 7 7 CYS H H 1 9.393 0.012 . 1 . 51 . . 504 CYS H . 18004 1 54 . 1 1 7 7 CYS CA C 13 58.679 0.057 . 1 . 52 . . 504 CYS CA . 18004 1 55 . 1 1 7 7 CYS HA H 1 4.148 0.022 . 1 . 53 . . 504 CYS HA . 18004 1 56 . 1 1 7 7 CYS CB C 13 30.583 0.078 . 1 . 54 . . 504 CYS CB . 18004 1 57 . 1 1 7 7 CYS HB2 H 1 3.385 0.004 . 2 . 55 . . 504 CYS HB2 . 18004 1 58 . 1 1 7 7 CYS HB3 H 1 2.702 0.009 . 2 . 56 . . 504 CYS HB3 . 18004 1 59 . 1 1 7 7 CYS C C 13 178.689 0.200 . 1 . 57 . . 504 CYS C . 18004 1 60 . 1 1 8 8 VAL N N 15 129.107 0.036 . 1 . 58 . . 505 VAL N . 18004 1 61 . 1 1 8 8 VAL H H 1 8.296 0.009 . 1 . 59 . . 505 VAL H . 18004 1 62 . 1 1 8 8 VAL CA C 13 64.405 0.240 . 1 . 60 . . 505 VAL CA . 18004 1 63 . 1 1 8 8 VAL HA H 1 4.114 0.002 . 1 . 61 . . 505 VAL HA . 18004 1 64 . 1 1 8 8 VAL CB C 13 31.991 0.223 . 1 . 62 . . 505 VAL CB . 18004 1 65 . 1 1 8 8 VAL HB H 1 2.337 0.001 . 1 . 63 . . 505 VAL HB . 18004 1 66 . 1 1 8 8 VAL CG1 C 13 21.950 0.070 . 1 . 64 . . 505 VAL CG1 . 18004 1 67 . 1 1 8 8 VAL HG11 H 1 1.031 0.013 . 2 . 65 . . 505 VAL HG11 . 18004 1 68 . 1 1 8 8 VAL HG12 H 1 1.031 0.013 . 2 . 65 . . 505 VAL HG12 . 18004 1 69 . 1 1 8 8 VAL HG13 H 1 1.031 0.013 . 2 . 65 . . 505 VAL HG13 . 18004 1 70 . 1 1 8 8 VAL CG2 C 13 21.473 0.200 . 1 . 66 . . 505 VAL CG2 . 18004 1 71 . 1 1 8 8 VAL HG21 H 1 1.039 0.020 . 2 . 67 . . 505 VAL HG21 . 18004 1 72 . 1 1 8 8 VAL HG22 H 1 1.039 0.020 . 2 . 67 . . 505 VAL HG22 . 18004 1 73 . 1 1 8 8 VAL HG23 H 1 1.039 0.020 . 2 . 67 . . 505 VAL HG23 . 18004 1 74 . 1 1 8 8 VAL C C 13 175.137 0.200 . 1 . 68 . . 505 VAL C . 18004 1 75 . 1 1 9 9 ASN N N 15 120.648 0.047 . 1 . 69 . . 506 ASN N . 18004 1 76 . 1 1 9 9 ASN H H 1 8.968 0.023 . 1 . 70 . . 506 ASN H . 18004 1 77 . 1 1 9 9 ASN CA C 13 56.288 0.132 . 1 . 71 . . 506 ASN CA . 18004 1 78 . 1 1 9 9 ASN HA H 1 5.122 0.019 . 1 . 72 . . 506 ASN HA . 18004 1 79 . 1 1 9 9 ASN CB C 13 41.147 0.185 . 1 . 73 . . 506 ASN CB . 18004 1 80 . 1 1 9 9 ASN HB2 H 1 3.588 0.020 . 2 . 74 . . 506 ASN HB2 . 18004 1 81 . 1 1 9 9 ASN HB3 H 1 2.486 0.016 . 2 . 75 . . 506 ASN HB3 . 18004 1 82 . 1 1 9 9 ASN ND2 N 15 119.776 0.029 . 1 . 76 . . 506 ASN ND2 . 18004 1 83 . 1 1 9 9 ASN HD21 H 1 9.046 0.010 . 1 . 77 . . 506 ASN HD21 . 18004 1 84 . 1 1 9 9 ASN HD22 H 1 6.845 0.010 . 1 . 78 . . 506 ASN HD22 . 18004 1 85 . 1 1 9 9 ASN C C 13 174.965 0.200 . 1 . 79 . . 506 ASN C . 18004 1 86 . 1 1 10 10 CYS N N 15 113.921 0.085 . 1 . 80 . . 507 CYS N . 18004 1 87 . 1 1 10 10 CYS H H 1 7.794 0.021 . 1 . 81 . . 507 CYS H . 18004 1 88 . 1 1 10 10 CYS CA C 13 58.809 0.047 . 1 . 82 . . 507 CYS CA . 18004 1 89 . 1 1 10 10 CYS HA H 1 5.231 0.025 . 1 . 83 . . 507 CYS HA . 18004 1 90 . 1 1 10 10 CYS CB C 13 34.123 0.104 . 1 . 84 . . 507 CYS CB . 18004 1 91 . 1 1 10 10 CYS HB2 H 1 3.204 0.004 . 2 . 85 . . 507 CYS HB2 . 18004 1 92 . 1 1 10 10 CYS HB3 H 1 2.522 0.011 . 2 . 86 . . 507 CYS HB3 . 18004 1 93 . 1 1 10 10 CYS C C 13 175.732 0.200 . 1 . 87 . . 507 CYS C . 18004 1 94 . 1 1 11 11 GLY N N 15 113.399 0.030 . 1 . 88 . . 508 GLY N . 18004 1 95 . 1 1 11 11 GLY H H 1 8.060 0.020 . 1 . 89 . . 508 GLY H . 18004 1 96 . 1 1 11 11 GLY CA C 13 45.948 0.200 . 1 . 90 . . 508 GLY CA . 18004 1 97 . 1 1 11 11 GLY HA2 H 1 3.347 0.020 . 1 . 91 . . 508 GLY HA2 . 18004 1 98 . 1 1 11 11 GLY HA3 H 1 3.347 0.020 . 1 . 92 . . 508 GLY HA3 . 18004 1 99 . 1 1 11 11 GLY C C 13 173.667 0.200 . 1 . 93 . . 508 GLY C . 18004 1 100 . 1 1 12 12 ARG N N 15 121.626 0.038 . 1 . 94 . . 509 ARG N . 18004 1 101 . 1 1 12 12 ARG H H 1 8.093 0.011 . 1 . 95 . . 509 ARG H . 18004 1 102 . 1 1 12 12 ARG CA C 13 56.594 0.035 . 1 . 96 . . 509 ARG CA . 18004 1 103 . 1 1 12 12 ARG HA H 1 4.323 0.014 . 1 . 97 . . 509 ARG HA . 18004 1 104 . 1 1 12 12 ARG CB C 13 30.843 0.287 . 1 . 98 . . 509 ARG CB . 18004 1 105 . 1 1 12 12 ARG HB2 H 1 1.930 0.020 . 2 . 99 . . 509 ARG HB2 . 18004 1 106 . 1 1 12 12 ARG HB3 H 1 1.743 0.005 . 2 . 100 . . 509 ARG HB3 . 18004 1 107 . 1 1 12 12 ARG CG C 13 29.433 0.126 . 1 . 101 . . 509 ARG CG . 18004 1 108 . 1 1 12 12 ARG HG2 H 1 1.581 0.005 . 1 . 102 . . 509 ARG HG2 . 18004 1 109 . 1 1 12 12 ARG HG3 H 1 1.581 0.005 . 1 . 103 . . 509 ARG HG3 . 18004 1 110 . 1 1 12 12 ARG CD C 13 43.148 0.105 . 1 . 104 . . 509 ARG CD . 18004 1 111 . 1 1 12 12 ARG HD2 H 1 3.205 0.011 . 1 . 105 . . 509 ARG HD2 . 18004 1 112 . 1 1 12 12 ARG HD3 H 1 3.205 0.011 . 1 . 106 . . 509 ARG HD3 . 18004 1 113 . 1 1 12 12 ARG C C 13 174.965 0.200 . 1 . 107 . . 509 ARG C . 18004 1 114 . 1 1 13 13 GLU N N 15 120.416 0.012 . 1 . 108 . . 510 GLU N . 18004 1 115 . 1 1 13 13 GLU H H 1 8.523 0.029 . 1 . 109 . . 510 GLU H . 18004 1 116 . 1 1 13 13 GLU CA C 13 58.562 0.165 . 1 . 110 . . 510 GLU CA . 18004 1 117 . 1 1 13 13 GLU HA H 1 4.045 0.034 . 1 . 111 . . 510 GLU HA . 18004 1 118 . 1 1 13 13 GLU CB C 13 29.730 0.199 . 1 . 112 . . 510 GLU CB . 18004 1 119 . 1 1 13 13 GLU HB2 H 1 1.914 0.020 . 2 . 113 . . 510 GLU HB2 . 18004 1 120 . 1 1 13 13 GLU HB3 H 1 1.968 0.020 . 2 . 114 . . 510 GLU HB3 . 18004 1 121 . 1 1 13 13 GLU CG C 13 36.288 0.149 . 1 . 115 . . 510 GLU CG . 18004 1 122 . 1 1 13 13 GLU HG2 H 1 2.317 0.016 . 1 . 116 . . 510 GLU HG2 . 18004 1 123 . 1 1 13 13 GLU HG3 H 1 2.317 0.016 . 1 . 117 . . 510 GLU HG3 . 18004 1 124 . 1 1 13 13 GLU C C 13 175.810 0.200 . 1 . 118 . . 510 GLU C . 18004 1 125 . 1 1 14 14 ALA N N 15 124.181 0.129 . 1 . 119 . . 511 ALA N . 18004 1 126 . 1 1 14 14 ALA H H 1 8.102 0.025 . 1 . 120 . . 511 ALA H . 18004 1 127 . 1 1 14 14 ALA CA C 13 51.782 0.114 . 1 . 121 . . 511 ALA CA . 18004 1 128 . 1 1 14 14 ALA HA H 1 4.103 0.005 . 1 . 122 . . 511 ALA HA . 18004 1 129 . 1 1 14 14 ALA CB C 13 21.426 0.088 . 1 . 123 . . 511 ALA CB . 18004 1 130 . 1 1 14 14 ALA HB1 H 1 0.990 0.021 . 1 . 124 . . 511 ALA HB1 . 18004 1 131 . 1 1 14 14 ALA HB2 H 1 0.990 0.021 . 1 . 124 . . 511 ALA HB2 . 18004 1 132 . 1 1 14 14 ALA HB3 H 1 0.990 0.021 . 1 . 124 . . 511 ALA HB3 . 18004 1 133 . 1 1 15 15 MET N N 15 117.496 0.013 . 1 . 125 . . 512 MET N . 18004 1 134 . 1 1 15 15 MET H H 1 8.436 0.030 . 1 . 126 . . 512 MET H . 18004 1 135 . 1 1 15 15 MET HA H 1 4.741 0.018 . 1 . 127 . . 512 MET HA . 18004 1 136 . 1 1 15 15 MET CB C 13 34.429 0.098 . 1 . 128 . . 512 MET CB . 18004 1 137 . 1 1 15 15 MET HB2 H 1 2.182 0.005 . 2 . 129 . . 512 MET HB2 . 18004 1 138 . 1 1 15 15 MET HB3 H 1 1.984 0.001 . 2 . 130 . . 512 MET HB3 . 18004 1 139 . 1 1 15 15 MET CG C 13 32.319 0.161 . 1 . 131 . . 512 MET CG . 18004 1 140 . 1 1 15 15 MET HG2 H 1 2.671 0.003 . 2 . 132 . . 512 MET HG2 . 18004 1 141 . 1 1 15 15 MET HG3 H 1 2.485 0.020 . 2 . 133 . . 512 MET HG3 . 18004 1 142 . 1 1 15 15 MET C C 13 175.669 0.200 . 1 . 134 . . 512 MET C . 18004 1 143 . 1 1 16 16 SER N N 15 114.843 0.013 . 1 . 135 . . 513 SER N . 18004 1 144 . 1 1 16 16 SER H H 1 8.087 0.029 . 1 . 136 . . 513 SER H . 18004 1 145 . 1 1 16 16 SER CA C 13 57.913 0.200 . 1 . 137 . . 513 SER CA . 18004 1 146 . 1 1 16 16 SER HA H 1 4.811 0.020 . 1 . 138 . . 513 SER HA . 18004 1 147 . 1 1 16 16 SER CB C 13 64.724 0.044 . 1 . 139 . . 513 SER CB . 18004 1 148 . 1 1 16 16 SER HB2 H 1 3.890 0.020 . 1 . 140 . . 513 SER HB2 . 18004 1 149 . 1 1 16 16 SER HB3 H 1 3.890 0.020 . 1 . 141 . . 513 SER HB3 . 18004 1 150 . 1 1 16 16 SER C C 13 172.916 0.200 . 1 . 142 . . 513 SER C . 18004 1 151 . 1 1 17 17 GLU N N 15 122.735 0.019 . 1 . 143 . . 514 GLU N . 18004 1 152 . 1 1 17 17 GLU H H 1 8.502 0.006 . 1 . 144 . . 514 GLU H . 18004 1 153 . 1 1 17 17 GLU CA C 13 54.625 0.080 . 1 . 145 . . 514 GLU CA . 18004 1 154 . 1 1 17 17 GLU HA H 1 5.034 0.016 . 1 . 146 . . 514 GLU HA . 18004 1 155 . 1 1 17 17 GLU CB C 13 32.746 0.032 . 1 . 147 . . 514 GLU CB . 18004 1 156 . 1 1 17 17 GLU HB2 H 1 1.928 0.020 . 1 . 148 . . 514 GLU HB2 . 18004 1 157 . 1 1 17 17 GLU HB3 H 1 1.928 0.020 . 1 . 149 . . 514 GLU HB3 . 18004 1 158 . 1 1 17 17 GLU CG C 13 35.582 0.121 . 1 . 150 . . 514 GLU CG . 18004 1 159 . 1 1 17 17 GLU HG2 H 1 2.278 0.020 . 2 . 151 . . 514 GLU HG2 . 18004 1 160 . 1 1 17 17 GLU HG3 H 1 2.101 0.020 . 2 . 152 . . 514 GLU HG3 . 18004 1 161 . 1 1 17 17 GLU C C 13 176.702 0.200 . 1 . 153 . . 514 GLU C . 18004 1 162 . 1 1 18 18 CYS N N 15 122.708 0.023 . 1 . 154 . . 515 CYS N . 18004 1 163 . 1 1 18 18 CYS H H 1 8.170 0.035 . 1 . 155 . . 515 CYS H . 18004 1 164 . 1 1 18 18 CYS CA C 13 60.292 0.144 . 1 . 156 . . 515 CYS CA . 18004 1 165 . 1 1 18 18 CYS HA H 1 4.426 0.020 . 1 . 157 . . 515 CYS HA . 18004 1 166 . 1 1 18 18 CYS CB C 13 30.453 0.042 . 1 . 158 . . 515 CYS CB . 18004 1 167 . 1 1 18 18 CYS HB2 H 1 3.203 0.006 . 2 . 159 . . 515 CYS HB2 . 18004 1 168 . 1 1 18 18 CYS HB3 H 1 2.865 0.021 . 2 . 160 . . 515 CYS HB3 . 18004 1 169 . 1 1 18 18 CYS C C 13 177.594 0.200 . 1 . 161 . . 515 CYS C . 18004 1 170 . 1 1 19 19 THR N N 15 123.260 0.028 . 1 . 162 . . 516 THR N . 18004 1 171 . 1 1 19 19 THR H H 1 8.750 0.012 . 1 . 163 . . 516 THR H . 18004 1 172 . 1 1 19 19 THR CA C 13 63.333 0.017 . 1 . 164 . . 516 THR CA . 18004 1 173 . 1 1 19 19 THR HA H 1 3.612 0.009 . 1 . 165 . . 516 THR HA . 18004 1 174 . 1 1 19 19 THR CB C 13 68.416 0.105 . 1 . 166 . . 516 THR CB . 18004 1 175 . 1 1 19 19 THR HB H 1 4.436 0.003 . 1 . 167 . . 516 THR HB . 18004 1 176 . 1 1 19 19 THR CG2 C 13 22.188 0.034 . 1 . 168 . . 516 THR CG2 . 18004 1 177 . 1 1 19 19 THR HG21 H 1 1.379 0.020 . 1 . 169 . . 516 THR HG21 . 18004 1 178 . 1 1 19 19 THR HG22 H 1 1.379 0.020 . 1 . 169 . . 516 THR HG22 . 18004 1 179 . 1 1 19 19 THR HG23 H 1 1.379 0.020 . 1 . 169 . . 516 THR HG23 . 18004 1 180 . 1 1 19 19 THR C C 13 174.637 0.200 . 1 . 170 . . 516 THR C . 18004 1 181 . 1 1 20 20 GLY N N 15 113.587 0.018 . 1 . 171 . . 517 GLY N . 18004 1 182 . 1 1 20 20 GLY H H 1 9.108 0.037 . 1 . 172 . . 517 GLY H . 18004 1 183 . 1 1 20 20 GLY CA C 13 46.468 0.130 . 1 . 173 . . 517 GLY CA . 18004 1 184 . 1 1 20 20 GLY HA2 H 1 4.008 0.020 . 2 . 174 . . 517 GLY HA2 . 18004 1 185 . 1 1 20 20 GLY HA3 H 1 3.723 0.097 . 2 . 175 . . 517 GLY HA3 . 18004 1 186 . 1 1 20 20 GLY C C 13 174.574 0.200 . 1 . 176 . . 517 GLY C . 18004 1 187 . 1 1 21 21 CYS N N 15 114.239 0.018 . 1 . 177 . . 518 CYS N . 18004 1 188 . 1 1 21 21 CYS H H 1 7.162 0.023 . 1 . 178 . . 518 CYS H . 18004 1 189 . 1 1 21 21 CYS CA C 13 57.575 0.072 . 1 . 179 . . 518 CYS CA . 18004 1 190 . 1 1 21 21 CYS HA H 1 5.048 0.022 . 1 . 180 . . 518 CYS HA . 18004 1 191 . 1 1 21 21 CYS CB C 13 33.559 0.055 . 1 . 181 . . 518 CYS CB . 18004 1 192 . 1 1 21 21 CYS HB2 H 1 3.695 0.003 . 2 . 182 . . 518 CYS HB2 . 18004 1 193 . 1 1 21 21 CYS HB3 H 1 3.154 0.027 . 2 . 183 . . 518 CYS HB3 . 18004 1 194 . 1 1 21 21 CYS C C 13 175.137 0.200 . 1 . 184 . . 518 CYS C . 18004 1 195 . 1 1 22 22 HIS N N 15 117.387 0.028 . 1 . 185 . . 519 HIS N . 18004 1 196 . 1 1 22 22 HIS H H 1 8.294 0.022 . 1 . 186 . . 519 HIS H . 18004 1 197 . 1 1 22 22 HIS CA C 13 57.746 0.266 . 1 . 187 . . 519 HIS CA . 18004 1 198 . 1 1 22 22 HIS HA H 1 4.266 0.020 . 1 . 188 . . 519 HIS HA . 18004 1 199 . 1 1 22 22 HIS CB C 13 26.357 0.137 . 1 . 189 . . 519 HIS CB . 18004 1 200 . 1 1 22 22 HIS HB2 H 1 3.590 0.020 . 2 . 190 . . 519 HIS HB2 . 18004 1 201 . 1 1 22 22 HIS HB3 H 1 3.470 0.007 . 2 . 191 . . 519 HIS HB3 . 18004 1 202 . 1 1 22 22 HIS CD2 C 13 120.466 0.152 . 1 . 192 . . 519 HIS CD2 . 18004 1 203 . 1 1 22 22 HIS CE1 C 13 136.084 0.034 . 1 . 193 . . 519 HIS CE1 . 18004 1 204 . 1 1 22 22 HIS HD2 H 1 7.174 0.003 . 1 . 194 . . 519 HIS HD2 . 18004 1 205 . 1 1 22 22 HIS HE1 H 1 8.604 0.053 . 1 . 195 . . 519 HIS HE1 . 18004 1 206 . 1 1 22 22 HIS C C 13 174.668 0.200 . 1 . 196 . . 519 HIS C . 18004 1 207 . 1 1 23 23 LYS N N 15 117.260 0.032 . 1 . 197 . . 520 LYS N . 18004 1 208 . 1 1 23 23 LYS H H 1 8.738 0.020 . 1 . 198 . . 520 LYS H . 18004 1 209 . 1 1 23 23 LYS CA C 13 57.042 0.259 . 1 . 199 . . 520 LYS CA . 18004 1 210 . 1 1 23 23 LYS HA H 1 4.687 0.013 . 1 . 200 . . 520 LYS HA . 18004 1 211 . 1 1 23 23 LYS CB C 13 35.594 0.198 . 1 . 201 . . 520 LYS CB . 18004 1 212 . 1 1 23 23 LYS HB2 H 1 2.146 0.009 . 1 . 202 . . 520 LYS HB2 . 18004 1 213 . 1 1 23 23 LYS HB3 H 1 2.146 0.009 . 1 . 203 . . 520 LYS HB3 . 18004 1 214 . 1 1 23 23 LYS CG C 13 25.380 0.112 . 1 . 204 . . 520 LYS CG . 18004 1 215 . 1 1 23 23 LYS HG2 H 1 1.687 0.020 . 2 . 205 . . 520 LYS HG2 . 18004 1 216 . 1 1 23 23 LYS HG3 H 1 1.544 0.003 . 2 . 206 . . 520 LYS HG3 . 18004 1 217 . 1 1 23 23 LYS CD C 13 29.296 0.200 . 1 . 207 . . 520 LYS CD . 18004 1 218 . 1 1 23 23 LYS HD2 H 1 1.762 0.023 . 1 . 208 . . 520 LYS HD2 . 18004 1 219 . 1 1 23 23 LYS HD3 H 1 1.762 0.023 . 1 . 209 . . 520 LYS HD3 . 18004 1 220 . 1 1 23 23 LYS HE2 H 1 3.122 0.024 . 1 . 210 . . 520 LYS HE2 . 18004 1 221 . 1 1 23 23 LYS HE3 H 1 3.122 0.024 . 1 . 211 . . 520 LYS HE3 . 18004 1 222 . 1 1 23 23 LYS C C 13 176.358 0.200 . 1 . 212 . . 520 LYS C . 18004 1 223 . 1 1 24 24 VAL N N 15 110.076 0.009 . 1 . 213 . . 521 VAL N . 18004 1 224 . 1 1 24 24 VAL H H 1 7.016 0.012 . 1 . 214 . . 521 VAL H . 18004 1 225 . 1 1 24 24 VAL CA C 13 58.988 0.121 . 1 . 215 . . 521 VAL CA . 18004 1 226 . 1 1 24 24 VAL HA H 1 4.477 0.014 . 1 . 216 . . 521 VAL HA . 18004 1 227 . 1 1 24 24 VAL CB C 13 35.506 0.012 . 1 . 217 . . 521 VAL CB . 18004 1 228 . 1 1 24 24 VAL HB H 1 1.735 0.005 . 1 . 218 . . 521 VAL HB . 18004 1 229 . 1 1 24 24 VAL CG1 C 13 19.890 0.061 . 1 . 219 . . 521 VAL CG1 . 18004 1 230 . 1 1 24 24 VAL HG11 H 1 0.402 0.016 . 2 . 220 . . 521 VAL HG11 . 18004 1 231 . 1 1 24 24 VAL HG12 H 1 0.402 0.016 . 2 . 220 . . 521 VAL HG12 . 18004 1 232 . 1 1 24 24 VAL HG13 H 1 0.402 0.016 . 2 . 220 . . 521 VAL HG13 . 18004 1 233 . 1 1 24 24 VAL CG2 C 13 21.715 0.022 . 1 . 221 . . 521 VAL CG2 . 18004 1 234 . 1 1 24 24 VAL HG21 H 1 0.856 0.003 . 2 . 222 . . 521 VAL HG21 . 18004 1 235 . 1 1 24 24 VAL HG22 H 1 0.856 0.003 . 2 . 222 . . 521 VAL HG22 . 18004 1 236 . 1 1 24 24 VAL HG23 H 1 0.856 0.003 . 2 . 222 . . 521 VAL HG23 . 18004 1 237 . 1 1 24 24 VAL C C 13 172.869 0.200 . 1 . 223 . . 521 VAL C . 18004 1 238 . 1 1 25 25 ASN N N 15 119.404 0.046 . 1 . 224 . . 522 ASN N . 18004 1 239 . 1 1 25 25 ASN H H 1 8.032 0.025 . 1 . 225 . . 522 ASN H . 18004 1 240 . 1 1 25 25 ASN CA C 13 51.904 0.147 . 1 . 226 . . 522 ASN CA . 18004 1 241 . 1 1 25 25 ASN HA H 1 5.252 0.004 . 1 . 227 . . 522 ASN HA . 18004 1 242 . 1 1 25 25 ASN CB C 13 42.135 0.084 . 1 . 228 . . 522 ASN CB . 18004 1 243 . 1 1 25 25 ASN HB2 H 1 2.254 0.020 . 2 . 229 . . 522 ASN HB2 . 18004 1 244 . 1 1 25 25 ASN HB3 H 1 2.160 0.020 . 2 . 230 . . 522 ASN HB3 . 18004 1 245 . 1 1 25 25 ASN ND2 N 15 111.843 0.021 . 1 . 231 . . 522 ASN ND2 . 18004 1 246 . 1 1 25 25 ASN HD21 H 1 7.087 0.032 . 1 . 232 . . 522 ASN HD21 . 18004 1 247 . 1 1 25 25 ASN HD22 H 1 6.842 0.006 . 1 . 233 . . 522 ASN HD22 . 18004 1 248 . 1 1 25 25 ASN C C 13 172.337 0.200 . 1 . 234 . . 522 ASN C . 18004 1 249 . 1 1 26 26 TYR N N 15 114.109 0.068 . 1 . 235 . . 523 TYR N . 18004 1 250 . 1 1 26 26 TYR H H 1 8.430 0.020 . 1 . 236 . . 523 TYR H . 18004 1 251 . 1 1 26 26 TYR CA C 13 56.300 0.041 . 1 . 237 . . 523 TYR CA . 18004 1 252 . 1 1 26 26 TYR HA H 1 6.181 0.018 . 1 . 238 . . 523 TYR HA . 18004 1 253 . 1 1 26 26 TYR CB C 13 43.843 0.038 . 1 . 239 . . 523 TYR CB . 18004 1 254 . 1 1 26 26 TYR HB2 H 1 3.276 0.003 . 2 . 240 . . 523 TYR HB2 . 18004 1 255 . 1 1 26 26 TYR HB3 H 1 2.530 0.003 . 2 . 241 . . 523 TYR HB3 . 18004 1 256 . 1 1 26 26 TYR CD1 C 13 132.520 0.137 . 3 . 242 . . 523 TYR CD1 . 18004 1 257 . 1 1 26 26 TYR HD1 H 1 7.336 0.020 . 3 . 243 . . 523 TYR HD1 . 18004 1 258 . 1 1 26 26 TYR CE1 C 13 119.382 0.152 . 3 . 244 . . 523 TYR CE1 . 18004 1 259 . 1 1 26 26 TYR HE1 H 1 6.629 0.020 . 3 . 245 . . 523 TYR HE1 . 18004 1 260 . 1 1 26 26 TYR CE2 C 13 118.379 0.161 . 3 . 246 . . 523 TYR CE2 . 18004 1 261 . 1 1 26 26 TYR HE2 H 1 6.326 0.020 . 3 . 247 . . 523 TYR HE2 . 18004 1 262 . 1 1 26 26 TYR CD2 C 13 132.867 0.355 . 3 . 248 . . 523 TYR CD2 . 18004 1 263 . 1 1 26 26 TYR HD2 H 1 6.690 0.020 . 3 . 249 . . 523 TYR HD2 . 18004 1 264 . 1 1 26 26 TYR C C 13 176.796 0.200 . 1 . 250 . . 523 TYR C . 18004 1 265 . 1 1 27 27 CYS N N 15 119.397 0.036 . 1 . 251 . . 524 CYS N . 18004 1 266 . 1 1 27 27 CYS H H 1 9.694 0.019 . 1 . 252 . . 524 CYS H . 18004 1 267 . 1 1 27 27 CYS CA C 13 59.726 0.200 . 1 . 253 . . 524 CYS CA . 18004 1 268 . 1 1 27 27 CYS HA H 1 4.796 0.002 . 1 . 254 . . 524 CYS HA . 18004 1 269 . 1 1 27 27 CYS CB C 13 31.425 0.116 . 1 . 255 . . 524 CYS CB . 18004 1 270 . 1 1 27 27 CYS HB2 H 1 3.284 0.020 . 2 . 256 . . 524 CYS HB2 . 18004 1 271 . 1 1 27 27 CYS HB3 H 1 2.754 0.020 . 2 . 257 . . 524 CYS HB3 . 18004 1 272 . 1 1 27 27 CYS C C 13 175.122 0.200 . 1 . 258 . . 524 CYS C . 18004 1 273 . 1 1 28 28 SER N N 15 113.659 0.042 . 1 . 259 . . 525 SER N . 18004 1 274 . 1 1 28 28 SER H H 1 7.409 0.028 . 1 . 260 . . 525 SER H . 18004 1 275 . 1 1 28 28 SER HA H 1 4.851 0.014 . 1 . 261 . . 525 SER HA . 18004 1 276 . 1 1 28 28 SER CB C 13 64.733 0.095 . 1 . 262 . . 525 SER CB . 18004 1 277 . 1 1 28 28 SER HB2 H 1 4.398 0.002 . 2 . 263 . . 525 SER HB2 . 18004 1 278 . 1 1 28 28 SER HB3 H 1 4.254 0.020 . 2 . 264 . . 525 SER HB3 . 18004 1 279 . 1 1 28 28 SER C C 13 174.292 0.200 . 1 . 265 . . 525 SER C . 18004 1 280 . 1 1 29 29 THR N N 15 116.436 0.200 . 1 . 266 . . 526 THR N . 18004 1 281 . 1 1 29 29 THR H H 1 8.985 0.020 . 1 . 267 . . 526 THR H . 18004 1 282 . 1 1 29 29 THR CA C 13 65.398 0.200 . 1 . 268 . . 526 THR CA . 18004 1 283 . 1 1 29 29 THR HA H 1 4.056 0.002 . 1 . 269 . . 526 THR HA . 18004 1 284 . 1 1 29 29 THR CB C 13 68.350 0.163 . 1 . 270 . . 526 THR CB . 18004 1 285 . 1 1 29 29 THR HB H 1 4.135 0.020 . 1 . 271 . . 526 THR HB . 18004 1 286 . 1 1 29 29 THR CG2 C 13 22.221 0.200 . 1 . 272 . . 526 THR CG2 . 18004 1 287 . 1 1 29 29 THR HG21 H 1 1.285 0.015 . 1 . 273 . . 526 THR HG21 . 18004 1 288 . 1 1 29 29 THR HG22 H 1 1.285 0.015 . 1 . 273 . . 526 THR HG22 . 18004 1 289 . 1 1 29 29 THR HG23 H 1 1.285 0.015 . 1 . 273 . . 526 THR HG23 . 18004 1 290 . 1 1 29 29 THR C C 13 176.295 0.200 . 1 . 274 . . 526 THR C . 18004 1 291 . 1 1 30 30 PHE N N 15 122.691 0.016 . 1 . 275 . . 527 PHE N . 18004 1 292 . 1 1 30 30 PHE H H 1 8.482 0.018 . 1 . 276 . . 527 PHE H . 18004 1 293 . 1 1 30 30 PHE CA C 13 62.255 0.019 . 1 . 277 . . 527 PHE CA . 18004 1 294 . 1 1 30 30 PHE HA H 1 3.868 0.020 . 1 . 278 . . 527 PHE HA . 18004 1 295 . 1 1 30 30 PHE CB C 13 39.057 0.042 . 1 . 279 . . 527 PHE CB . 18004 1 296 . 1 1 30 30 PHE HB2 H 1 3.166 0.016 . 1 . 280 . . 527 PHE HB2 . 18004 1 297 . 1 1 30 30 PHE HB3 H 1 3.166 0.016 . 1 . 281 . . 527 PHE HB3 . 18004 1 298 . 1 1 30 30 PHE CD1 C 13 132.298 0.045 . 3 . 282 . . 527 PHE CD1 . 18004 1 299 . 1 1 30 30 PHE HD1 H 1 7.113 0.020 . 3 . 283 . . 527 PHE HD1 . 18004 1 300 . 1 1 30 30 PHE CE1 C 13 130.895 0.012 . 3 . 284 . . 527 PHE CE1 . 18004 1 301 . 1 1 30 30 PHE HE1 H 1 7.189 0.002 . 3 . 285 . . 527 PHE HE1 . 18004 1 302 . 1 1 30 30 PHE CE2 C 13 130.895 0.012 . 3 . 286 . . 527 PHE CE2 . 18004 1 303 . 1 1 30 30 PHE HE2 H 1 7.189 0.002 . 3 . 287 . . 527 PHE HE2 . 18004 1 304 . 1 1 30 30 PHE CD2 C 13 132.298 0.045 . 3 . 288 . . 527 PHE CD2 . 18004 1 305 . 1 1 30 30 PHE HD2 H 1 7.113 0.020 . 3 . 289 . . 527 PHE HD2 . 18004 1 306 . 1 1 30 30 PHE C C 13 178.767 0.200 . 1 . 290 . . 527 PHE C . 18004 1 307 . 1 1 31 31 CYS N N 15 119.211 0.068 . 1 . 291 . . 528 CYS N . 18004 1 308 . 1 1 31 31 CYS H H 1 7.956 0.011 . 1 . 292 . . 528 CYS H . 18004 1 309 . 1 1 31 31 CYS CA C 13 65.567 0.085 . 1 . 293 . . 528 CYS CA . 18004 1 310 . 1 1 31 31 CYS HA H 1 4.097 0.007 . 1 . 294 . . 528 CYS HA . 18004 1 311 . 1 1 31 31 CYS CB C 13 31.561 0.044 . 1 . 295 . . 528 CYS CB . 18004 1 312 . 1 1 31 31 CYS HB2 H 1 3.110 0.020 . 2 . 296 . . 528 CYS HB2 . 18004 1 313 . 1 1 31 31 CYS HB3 H 1 2.964 0.005 . 2 . 297 . . 528 CYS HB3 . 18004 1 314 . 1 1 31 31 CYS C C 13 176.201 0.200 . 1 . 298 . . 528 CYS C . 18004 1 315 . 1 1 32 32 GLN N N 15 119.332 0.016 . 1 . 299 . . 529 GLN N . 18004 1 316 . 1 1 32 32 GLN H H 1 7.443 0.029 . 1 . 300 . . 529 GLN H . 18004 1 317 . 1 1 32 32 GLN CA C 13 58.786 0.128 . 1 . 301 . . 529 GLN CA . 18004 1 318 . 1 1 32 32 GLN HA H 1 1.916 0.003 . 1 . 302 . . 529 GLN HA . 18004 1 319 . 1 1 32 32 GLN CB C 13 27.905 0.080 . 1 . 303 . . 529 GLN CB . 18004 1 320 . 1 1 32 32 GLN HB2 H 1 1.976 0.008 . 2 . 304 . . 529 GLN HB2 . 18004 1 321 . 1 1 32 32 GLN HB3 H 1 1.308 0.016 . 2 . 305 . . 529 GLN HB3 . 18004 1 322 . 1 1 32 32 GLN CG C 13 32.623 0.052 . 1 . 306 . . 529 GLN CG . 18004 1 323 . 1 1 32 32 GLN HG2 H 1 1.910 0.020 . 2 . 307 . . 529 GLN HG2 . 18004 1 324 . 1 1 32 32 GLN HG3 H 1 2.013 0.001 . 2 . 308 . . 529 GLN HG3 . 18004 1 325 . 1 1 32 32 GLN NE2 N 15 110.986 0.027 . 1 . 309 . . 529 GLN NE2 . 18004 1 326 . 1 1 32 32 GLN HE21 H 1 6.787 0.004 . 1 . 310 . . 529 GLN HE21 . 18004 1 327 . 1 1 32 32 GLN HE22 H 1 7.677 0.001 . 1 . 311 . . 529 GLN HE22 . 18004 1 328 . 1 1 32 32 GLN C C 13 178.548 0.200 . 1 . 312 . . 529 GLN C . 18004 1 329 . 1 1 33 33 ARG N N 15 118.348 0.014 . 1 . 313 . . 530 ARG N . 18004 1 330 . 1 1 33 33 ARG H H 1 8.293 0.015 . 1 . 314 . . 530 ARG H . 18004 1 331 . 1 1 33 33 ARG CA C 13 58.788 0.039 . 1 . 315 . . 530 ARG CA . 18004 1 332 . 1 1 33 33 ARG HA H 1 3.900 0.004 . 1 . 316 . . 530 ARG HA . 18004 1 333 . 1 1 33 33 ARG CB C 13 29.699 0.024 . 1 . 317 . . 530 ARG CB . 18004 1 334 . 1 1 33 33 ARG HB2 H 1 1.693 0.020 . 1 . 318 . . 530 ARG HB2 . 18004 1 335 . 1 1 33 33 ARG HB3 H 1 1.693 0.020 . 1 . 319 . . 530 ARG HB3 . 18004 1 336 . 1 1 33 33 ARG CG C 13 27.264 0.100 . 1 . 320 . . 530 ARG CG . 18004 1 337 . 1 1 33 33 ARG HG2 H 1 1.672 0.020 . 2 . 321 . . 530 ARG HG2 . 18004 1 338 . 1 1 33 33 ARG HG3 H 1 1.475 0.020 . 2 . 322 . . 530 ARG HG3 . 18004 1 339 . 1 1 33 33 ARG CD C 13 43.213 0.071 . 1 . 323 . . 530 ARG CD . 18004 1 340 . 1 1 33 33 ARG HD2 H 1 3.030 0.002 . 1 . 324 . . 530 ARG HD2 . 18004 1 341 . 1 1 33 33 ARG HD3 H 1 3.030 0.002 . 1 . 325 . . 530 ARG HD3 . 18004 1 342 . 1 1 33 33 ARG C C 13 179.284 0.200 . 1 . 326 . . 530 ARG C . 18004 1 343 . 1 1 34 34 LYS N N 15 122.201 0.024 . 1 . 327 . . 531 LYS N . 18004 1 344 . 1 1 34 34 LYS H H 1 8.274 0.020 . 1 . 328 . . 531 LYS H . 18004 1 345 . 1 1 34 34 LYS CA C 13 58.478 0.130 . 1 . 329 . . 531 LYS CA . 18004 1 346 . 1 1 34 34 LYS HA H 1 4.014 0.018 . 1 . 330 . . 531 LYS HA . 18004 1 347 . 1 1 34 34 LYS CB C 13 32.188 0.015 . 1 . 331 . . 531 LYS CB . 18004 1 348 . 1 1 34 34 LYS HB2 H 1 1.925 0.020 . 2 . 332 . . 531 LYS HB2 . 18004 1 349 . 1 1 34 34 LYS HB3 H 1 1.739 0.020 . 2 . 333 . . 531 LYS HB3 . 18004 1 350 . 1 1 34 34 LYS CG C 13 24.399 0.094 . 1 . 334 . . 531 LYS CG . 18004 1 351 . 1 1 34 34 LYS HG2 H 1 1.665 0.006 . 2 . 335 . . 531 LYS HG2 . 18004 1 352 . 1 1 34 34 LYS HG3 H 1 1.824 0.021 . 2 . 336 . . 531 LYS HG3 . 18004 1 353 . 1 1 34 34 LYS CD C 13 28.876 0.200 . 1 . 337 . . 531 LYS CD . 18004 1 354 . 1 1 34 34 LYS HD2 H 1 1.942 0.020 . 1 . 338 . . 531 LYS HD2 . 18004 1 355 . 1 1 34 34 LYS HD3 H 1 1.942 0.020 . 1 . 339 . . 531 LYS HD3 . 18004 1 356 . 1 1 34 34 LYS CE C 13 43.003 0.062 . 1 . 340 . . 531 LYS CE . 18004 1 357 . 1 1 34 34 LYS HE2 H 1 3.248 0.006 . 2 . 341 . . 531 LYS HE2 . 18004 1 358 . 1 1 34 34 LYS HE3 H 1 3.376 0.011 . 2 . 342 . . 531 LYS HE3 . 18004 1 359 . 1 1 34 34 LYS C C 13 179.143 0.200 . 1 . 343 . . 531 LYS C . 18004 1 360 . 1 1 35 35 ASP N N 15 115.218 0.026 . 1 . 344 . . 532 ASP N . 18004 1 361 . 1 1 35 35 ASP H H 1 7.958 0.023 . 1 . 345 . . 532 ASP H . 18004 1 362 . 1 1 35 35 ASP CA C 13 55.127 0.225 . 1 . 346 . . 532 ASP CA . 18004 1 363 . 1 1 35 35 ASP HA H 1 4.931 0.020 . 1 . 347 . . 532 ASP HA . 18004 1 364 . 1 1 35 35 ASP CB C 13 43.692 0.083 . 1 . 348 . . 532 ASP CB . 18004 1 365 . 1 1 35 35 ASP HB2 H 1 2.831 0.020 . 2 . 349 . . 532 ASP HB2 . 18004 1 366 . 1 1 35 35 ASP HB3 H 1 2.627 0.020 . 2 . 350 . . 532 ASP HB3 . 18004 1 367 . 1 1 35 35 ASP C C 13 176.733 0.200 . 1 . 351 . . 532 ASP C . 18004 1 368 . 1 1 36 36 TRP N N 15 120.648 0.026 . 1 . 352 . . 533 TRP N . 18004 1 369 . 1 1 36 36 TRP H H 1 7.687 0.010 . 1 . 353 . . 533 TRP H . 18004 1 370 . 1 1 36 36 TRP CA C 13 60.231 0.200 . 1 . 354 . . 533 TRP CA . 18004 1 371 . 1 1 36 36 TRP HA H 1 4.763 0.020 . 1 . 355 . . 533 TRP HA . 18004 1 372 . 1 1 36 36 TRP CB C 13 29.988 0.204 . 1 . 356 . . 533 TRP CB . 18004 1 373 . 1 1 36 36 TRP HB2 H 1 3.551 0.020 . 2 . 357 . . 533 TRP HB2 . 18004 1 374 . 1 1 36 36 TRP HB3 H 1 3.275 0.020 . 2 . 358 . . 533 TRP HB3 . 18004 1 375 . 1 1 36 36 TRP CD1 C 13 127.130 0.068 . 1 . 359 . . 533 TRP CD1 . 18004 1 376 . 1 1 36 36 TRP CE3 C 13 121.512 0.025 . 1 . 360 . . 533 TRP CE3 . 18004 1 377 . 1 1 36 36 TRP NE1 N 15 128.524 0.016 . 1 . 361 . . 533 TRP NE1 . 18004 1 378 . 1 1 36 36 TRP HD1 H 1 7.153 0.017 . 1 . 362 . . 533 TRP HD1 . 18004 1 379 . 1 1 36 36 TRP HE3 H 1 8.098 0.020 . 1 . 363 . . 533 TRP HE3 . 18004 1 380 . 1 1 36 36 TRP CZ3 C 13 121.869 0.200 . 1 . 364 . . 533 TRP CZ3 . 18004 1 381 . 1 1 36 36 TRP CZ2 C 13 115.033 0.046 . 1 . 365 . . 533 TRP CZ2 . 18004 1 382 . 1 1 36 36 TRP HE1 H 1 9.997 0.024 . 1 . 366 . . 533 TRP HE1 . 18004 1 383 . 1 1 36 36 TRP HZ3 H 1 7.334 0.020 . 1 . 367 . . 533 TRP HZ3 . 18004 1 384 . 1 1 36 36 TRP CH2 C 13 124.664 0.182 . 1 . 368 . . 533 TRP CH2 . 18004 1 385 . 1 1 36 36 TRP HZ2 H 1 7.455 0.003 . 1 . 369 . . 533 TRP HZ2 . 18004 1 386 . 1 1 36 36 TRP HH2 H 1 7.272 0.020 . 1 . 370 . . 533 TRP HH2 . 18004 1 387 . 1 1 36 36 TRP C C 13 176.342 0.200 . 1 . 371 . . 533 TRP C . 18004 1 388 . 1 1 37 37 LYS N N 15 116.586 0.027 . 1 . 372 . . 534 LYS N . 18004 1 389 . 1 1 37 37 LYS H H 1 7.751 0.025 . 1 . 373 . . 534 LYS H . 18004 1 390 . 1 1 37 37 LYS CA C 13 59.829 0.020 . 1 . 374 . . 534 LYS CA . 18004 1 391 . 1 1 37 37 LYS HA H 1 3.797 0.003 . 1 . 375 . . 534 LYS HA . 18004 1 392 . 1 1 37 37 LYS CB C 13 31.605 0.063 . 1 . 376 . . 534 LYS CB . 18004 1 393 . 1 1 37 37 LYS HB2 H 1 1.972 0.020 . 2 . 377 . . 534 LYS HB2 . 18004 1 394 . 1 1 37 37 LYS HB3 H 1 1.930 0.020 . 2 . 378 . . 534 LYS HB3 . 18004 1 395 . 1 1 37 37 LYS CG C 13 24.253 0.177 . 1 . 379 . . 534 LYS CG . 18004 1 396 . 1 1 37 37 LYS HG2 H 1 1.526 0.004 . 1 . 380 . . 534 LYS HG2 . 18004 1 397 . 1 1 37 37 LYS HG3 H 1 1.526 0.004 . 1 . 381 . . 534 LYS HG3 . 18004 1 398 . 1 1 37 37 LYS CD C 13 29.335 0.053 . 1 . 382 . . 534 LYS CD . 18004 1 399 . 1 1 37 37 LYS HD2 H 1 1.775 0.020 . 1 . 383 . . 534 LYS HD2 . 18004 1 400 . 1 1 37 37 LYS HD3 H 1 1.775 0.020 . 1 . 384 . . 534 LYS HD3 . 18004 1 401 . 1 1 37 37 LYS CE C 13 42.329 0.200 . 1 . 385 . . 534 LYS CE . 18004 1 402 . 1 1 37 37 LYS HE2 H 1 3.125 0.012 . 1 . 386 . . 534 LYS HE2 . 18004 1 403 . 1 1 37 37 LYS HE3 H 1 3.125 0.012 . 1 . 387 . . 534 LYS HE3 . 18004 1 404 . 1 1 37 37 LYS C C 13 177.453 0.200 . 1 . 388 . . 534 LYS C . 18004 1 405 . 1 1 38 38 ASP N N 15 115.993 0.020 . 1 . 389 . . 535 ASP N . 18004 1 406 . 1 1 38 38 ASP H H 1 7.593 0.005 . 1 . 390 . . 535 ASP H . 18004 1 407 . 1 1 38 38 ASP CA C 13 55.901 0.200 . 1 . 391 . . 535 ASP CA . 18004 1 408 . 1 1 38 38 ASP HA H 1 4.888 0.004 . 1 . 392 . . 535 ASP HA . 18004 1 409 . 1 1 38 38 ASP CB C 13 42.545 0.117 . 1 . 393 . . 535 ASP CB . 18004 1 410 . 1 1 38 38 ASP HB2 H 1 2.810 0.020 . 2 . 394 . . 535 ASP HB2 . 18004 1 411 . 1 1 38 38 ASP HB3 H 1 2.753 0.001 . 2 . 395 . . 535 ASP HB3 . 18004 1 412 . 1 1 38 38 ASP C C 13 178.361 0.200 . 1 . 396 . . 535 ASP C . 18004 1 413 . 1 1 39 39 HIS N N 15 121.474 0.021 . 1 . 397 . . 536 HIS N . 18004 1 414 . 1 1 39 39 HIS H H 1 9.321 0.018 . 1 . 398 . . 536 HIS H . 18004 1 415 . 1 1 39 39 HIS CA C 13 58.956 0.099 . 1 . 399 . . 536 HIS CA . 18004 1 416 . 1 1 39 39 HIS HA H 1 4.204 0.028 . 1 . 400 . . 536 HIS HA . 18004 1 417 . 1 1 39 39 HIS CB C 13 29.357 0.043 . 1 . 401 . . 536 HIS CB . 18004 1 418 . 1 1 39 39 HIS HB2 H 1 3.498 0.020 . 2 . 402 . . 536 HIS HB2 . 18004 1 419 . 1 1 39 39 HIS HB3 H 1 3.087 0.016 . 2 . 403 . . 536 HIS HB3 . 18004 1 420 . 1 1 39 39 HIS CD2 C 13 120.466 0.152 . 1 . 404 . . 536 HIS CD2 . 18004 1 421 . 1 1 39 39 HIS CE1 C 13 139.369 0.075 . 1 . 405 . . 536 HIS CE1 . 18004 1 422 . 1 1 39 39 HIS HD2 H 1 7.171 0.020 . 1 . 406 . . 536 HIS HD2 . 18004 1 423 . 1 1 39 39 HIS HE1 H 1 7.881 0.004 . 1 . 407 . . 536 HIS HE1 . 18004 1 424 . 1 1 39 39 HIS C C 13 176.655 0.200 . 1 . 408 . . 536 HIS C . 18004 1 425 . 1 1 40 40 GLN N N 15 114.780 0.028 . 1 . 409 . . 537 GLN N . 18004 1 426 . 1 1 40 40 GLN H H 1 8.133 0.023 . 1 . 410 . . 537 GLN H . 18004 1 427 . 1 1 40 40 GLN CA C 13 57.870 0.010 . 1 . 411 . . 537 GLN CA . 18004 1 428 . 1 1 40 40 GLN HA H 1 2.883 0.020 . 1 . 412 . . 537 GLN HA . 18004 1 429 . 1 1 40 40 GLN CB C 13 27.221 0.057 . 1 . 413 . . 537 GLN CB . 18004 1 430 . 1 1 40 40 GLN HB2 H 1 1.015 0.004 . 2 . 414 . . 537 GLN HB2 . 18004 1 431 . 1 1 40 40 GLN HB3 H 1 0.032 0.002 . 2 . 415 . . 537 GLN HB3 . 18004 1 432 . 1 1 40 40 GLN CG C 13 31.898 0.035 . 1 . 416 . . 537 GLN CG . 18004 1 433 . 1 1 40 40 GLN HG2 H 1 1.508 0.012 . 2 . 417 . . 537 GLN HG2 . 18004 1 434 . 1 1 40 40 GLN HG3 H 1 0.773 0.020 . 2 . 418 . . 537 GLN HG3 . 18004 1 435 . 1 1 40 40 GLN NE2 N 15 111.669 0.106 . 1 . 419 . . 537 GLN NE2 . 18004 1 436 . 1 1 40 40 GLN HE21 H 1 6.707 0.004 . 1 . 420 . . 537 GLN HE21 . 18004 1 437 . 1 1 40 40 GLN HE22 H 1 6.852 0.007 . 1 . 421 . . 537 GLN HE22 . 18004 1 438 . 1 1 40 40 GLN C C 13 176.076 0.200 . 1 . 422 . . 537 GLN C . 18004 1 439 . 1 1 41 41 HIS N N 15 115.544 0.073 . 1 . 423 . . 538 HIS N . 18004 1 440 . 1 1 41 41 HIS H H 1 6.833 0.020 . 1 . 424 . . 538 HIS H . 18004 1 441 . 1 1 41 41 HIS CA C 13 57.622 0.090 . 1 . 425 . . 538 HIS CA . 18004 1 442 . 1 1 41 41 HIS HA H 1 4.367 0.004 . 1 . 426 . . 538 HIS HA . 18004 1 443 . 1 1 41 41 HIS CB C 13 30.218 0.174 . 1 . 427 . . 538 HIS CB . 18004 1 444 . 1 1 41 41 HIS HB2 H 1 3.222 0.020 . 2 . 428 . . 538 HIS HB2 . 18004 1 445 . 1 1 41 41 HIS HB3 H 1 2.967 0.020 . 2 . 429 . . 538 HIS HB3 . 18004 1 446 . 1 1 41 41 HIS CD2 C 13 120.370 0.081 . 1 . 430 . . 538 HIS CD2 . 18004 1 447 . 1 1 41 41 HIS CE1 C 13 138.652 0.200 . 1 . 431 . . 538 HIS CE1 . 18004 1 448 . 1 1 41 41 HIS HD2 H 1 7.285 0.003 . 1 . 432 . . 538 HIS HD2 . 18004 1 449 . 1 1 41 41 HIS HE1 H 1 7.956 0.020 . 1 . 433 . . 538 HIS HE1 . 18004 1 450 . 1 1 41 41 HIS C C 13 175.576 0.200 . 1 . 434 . . 538 HIS C . 18004 1 451 . 1 1 42 42 ILE N N 15 112.631 0.012 . 1 . 435 . . 539 ILE N . 18004 1 452 . 1 1 42 42 ILE H H 1 7.349 0.019 . 1 . 436 . . 539 ILE H . 18004 1 453 . 1 1 42 42 ILE CA C 13 60.301 0.142 . 1 . 437 . . 539 ILE CA . 18004 1 454 . 1 1 42 42 ILE HA H 1 4.421 0.023 . 1 . 438 . . 539 ILE HA . 18004 1 455 . 1 1 42 42 ILE CB C 13 39.914 0.017 . 1 . 439 . . 539 ILE CB . 18004 1 456 . 1 1 42 42 ILE HB H 1 1.956 0.012 . 1 . 440 . . 539 ILE HB . 18004 1 457 . 1 1 42 42 ILE CG2 C 13 17.735 0.042 . 1 . 441 . . 539 ILE CG2 . 18004 1 458 . 1 1 42 42 ILE HG21 H 1 0.850 0.020 . 1 . 442 . . 539 ILE HG21 . 18004 1 459 . 1 1 42 42 ILE HG22 H 1 0.850 0.020 . 1 . 442 . . 539 ILE HG22 . 18004 1 460 . 1 1 42 42 ILE HG23 H 1 0.850 0.020 . 1 . 442 . . 539 ILE HG23 . 18004 1 461 . 1 1 42 42 ILE CG1 C 13 27.008 0.050 . 1 . 443 . . 539 ILE CG1 . 18004 1 462 . 1 1 42 42 ILE HG12 H 1 1.163 0.020 . 2 . 444 . . 539 ILE HG12 . 18004 1 463 . 1 1 42 42 ILE HG13 H 1 1.055 0.002 . 2 . 445 . . 539 ILE HG13 . 18004 1 464 . 1 1 42 42 ILE CD1 C 13 13.980 0.023 . 1 . 446 . . 539 ILE CD1 . 18004 1 465 . 1 1 42 42 ILE HD11 H 1 0.880 0.075 . 1 . 447 . . 539 ILE HD11 . 18004 1 466 . 1 1 42 42 ILE HD12 H 1 0.880 0.075 . 1 . 447 . . 539 ILE HD12 . 18004 1 467 . 1 1 42 42 ILE HD13 H 1 0.880 0.075 . 1 . 447 . . 539 ILE HD13 . 18004 1 468 . 1 1 42 42 ILE C C 13 175.372 0.200 . 1 . 448 . . 539 ILE C . 18004 1 469 . 1 1 43 43 CYS N N 15 125.947 0.030 . 1 . 449 . . 540 CYS N . 18004 1 470 . 1 1 43 43 CYS H H 1 7.148 0.003 . 1 . 450 . . 540 CYS H . 18004 1 471 . 1 1 43 43 CYS CA C 13 61.874 0.026 . 1 . 451 . . 540 CYS CA . 18004 1 472 . 1 1 43 43 CYS HA H 1 3.798 0.009 . 1 . 452 . . 540 CYS HA . 18004 1 473 . 1 1 43 43 CYS CB C 13 29.515 0.039 . 1 . 453 . . 540 CYS CB . 18004 1 474 . 1 1 43 43 CYS HB2 H 1 2.580 0.025 . 2 . 454 . . 540 CYS HB2 . 18004 1 475 . 1 1 43 43 CYS HB3 H 1 2.074 0.018 . 2 . 455 . . 540 CYS HB3 . 18004 1 476 . 1 1 43 43 CYS C C 13 176.233 0.200 . 1 . 456 . . 540 CYS C . 18004 1 477 . 1 1 44 44 GLY N N 15 111.807 0.016 . 1 . 457 . . 541 GLY N . 18004 1 478 . 1 1 44 44 GLY H H 1 8.373 0.001 . 1 . 458 . . 541 GLY H . 18004 1 479 . 1 1 44 44 GLY CA C 13 45.632 0.237 . 1 . 459 . . 541 GLY CA . 18004 1 480 . 1 1 44 44 GLY HA2 H 1 4.101 0.007 . 2 . 460 . . 541 GLY HA2 . 18004 1 481 . 1 1 44 44 GLY HA3 H 1 4.008 0.007 . 2 . 461 . . 541 GLY HA3 . 18004 1 482 . 1 1 44 44 GLY C C 13 174.684 0.200 . 1 . 462 . . 541 GLY C . 18004 1 483 . 1 1 45 45 GLN N N 15 119.284 0.028 . 1 . 463 . . 542 GLN N . 18004 1 484 . 1 1 45 45 GLN H H 1 8.083 0.012 . 1 . 464 . . 542 GLN H . 18004 1 485 . 1 1 45 45 GLN CA C 13 55.739 0.001 . 1 . 465 . . 542 GLN CA . 18004 1 486 . 1 1 45 45 GLN HA H 1 4.441 0.019 . 1 . 466 . . 542 GLN HA . 18004 1 487 . 1 1 45 45 GLN CB C 13 29.521 0.034 . 1 . 467 . . 542 GLN CB . 18004 1 488 . 1 1 45 45 GLN HB2 H 1 2.039 0.020 . 2 . 468 . . 542 GLN HB2 . 18004 1 489 . 1 1 45 45 GLN HB3 H 1 2.228 0.003 . 2 . 469 . . 542 GLN HB3 . 18004 1 490 . 1 1 45 45 GLN CG C 13 33.781 0.099 . 1 . 470 . . 542 GLN CG . 18004 1 491 . 1 1 45 45 GLN HG2 H 1 2.375 0.020 . 1 . 471 . . 542 GLN HG2 . 18004 1 492 . 1 1 45 45 GLN HG3 H 1 2.375 0.020 . 1 . 472 . . 542 GLN HG3 . 18004 1 493 . 1 1 45 45 GLN NE2 N 15 112.662 0.111 . 1 . 473 . . 542 GLN NE2 . 18004 1 494 . 1 1 45 45 GLN HE21 H 1 6.850 0.008 . 1 . 474 . . 542 GLN HE21 . 18004 1 495 . 1 1 45 45 GLN HE22 H 1 7.550 0.020 . 1 . 475 . . 542 GLN HE22 . 18004 1 496 . 1 1 45 45 GLN C C 13 175.951 0.200 . 1 . 476 . . 542 GLN C . 18004 1 497 . 1 1 46 46 SER N N 15 117.440 0.123 . 1 . 477 . . 543 SER N . 18004 1 498 . 1 1 46 46 SER H H 1 8.422 0.020 . 1 . 478 . . 543 SER H . 18004 1 499 . 1 1 46 46 SER CA C 13 58.430 0.059 . 1 . 479 . . 543 SER CA . 18004 1 500 . 1 1 46 46 SER HA H 1 4.517 0.002 . 1 . 480 . . 543 SER HA . 18004 1 501 . 1 1 46 46 SER CB C 13 63.961 0.200 . 1 . 481 . . 543 SER CB . 18004 1 502 . 1 1 46 46 SER HB2 H 1 3.936 0.020 . 1 . 482 . . 543 SER HB2 . 18004 1 503 . 1 1 46 46 SER HB3 H 1 3.936 0.020 . 1 . 483 . . 543 SER HB3 . 18004 1 504 . 1 1 46 46 SER C C 13 173.244 0.200 . 1 . 484 . . 543 SER C . 18004 1 505 . 1 1 47 47 ALA N N 15 131.567 0.010 . 1 . 485 . . 544 ALA N . 18004 1 506 . 1 1 47 47 ALA H H 1 8.078 0.020 . 1 . 486 . . 544 ALA H . 18004 1 507 . 1 1 47 47 ALA CA C 13 53.905 0.040 . 1 . 487 . . 544 ALA CA . 18004 1 508 . 1 1 47 47 ALA HA H 1 4.170 0.003 . 1 . 488 . . 544 ALA HA . 18004 1 509 . 1 1 47 47 ALA HB1 H 1 1.426 0.020 . 1 . 489 . . 544 ALA HB1 . 18004 1 510 . 1 1 47 47 ALA HB2 H 1 1.426 0.020 . 1 . 489 . . 544 ALA HB2 . 18004 1 511 . 1 1 47 47 ALA HB3 H 1 1.426 0.020 . 1 . 489 . . 544 ALA HB3 . 18004 1 stop_ save_