data_19486 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19486 _Entry.Title ; Solution NMR Structure of Zinc finger protein 423 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR7298F ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-10 _Entry.Accession_date 2013-09-10 _Entry.Last_release_date 2013-09-23 _Entry.Original_release_date 2013-09-23 _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 NMR' _Entry.Details ; The NESG target Hr7298F contains two C2H2 zinc finger motifs between residues 928 and 981 of the Homo sapiens Zinc finger protein 423. Residual dipolar couplings suggest that the two zinc finger motifs are connected by flexible loops and not restricted with respect to one another. Therefore the positions of domains with respect to one another in the structures reported are not significant. ; _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 Kari Pederson . . . 19486 2 Dan Lee . . . 19486 3 Eitan Kohan . . . 19486 4 Haleema Janjua . . . 19486 5 Rong Xiao . . . 19486 6 John Everett . K. . 19486 7 Thomas Acton . B. . 19486 8 Gaetano Montelione . T. . 19486 9 James Prestegard . H. . 19486 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 PSI:Biology 'Northeast Structural Genomics Consortium' . 19486 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID C2H2 . 19486 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 19486 'Protein NMR' . 19486 'Protein Structure Initiative' . 19486 PSI-Biology . 19486 'Structural Genomics' . 19486 'Target HR7298F' . 19486 Zinc . 19486 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19486 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 212 19486 '15N chemical shifts' 51 19486 '1H chemical shifts' 335 19486 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 . . 2013-09-23 2013-09-10 original author . 19486 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MDG 'BMRB Entry Tracking System' 19486 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19486 _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 'Solution NMR Structure of Zinc finger protein 423 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR7298F' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _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 Kari Pederson . . . 19486 1 2 Dan Lee . . . 19486 1 3 Eitan Kohan . . . 19486 1 4 Haleema Janjua . . . 19486 1 5 Rong Xiao . . . 19486 1 6 John Everett . K. . 19486 1 7 Thomas Acton . B. . 19486 1 8 Gaetano Montelione . T. . 19486 1 9 James Prestegard . H. . 19486 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID C2H2 19486 1 Hr7298F 19486 1 PSI:Biology 19486 1 Zinc 19486 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19486 _Assembly.ID 1 _Assembly.Name Hr7298f _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HR7298F 1 $HR7298F A . yes native no no . . . 19486 1 2 'Zn ion 1' 2 $entity_ZN A . no native no no . . . 19486 1 3 'Zn ion 2' 2 $entity_ZN A . no native no no . . . 19486 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 HR7298F 1 CYS 6 6 SG . 2 'Zn ion 1' 2 ZN 1 1 ZN . HR7298F 6 CYS SG . 'Zn ion 1' 1 ZN ZN 19468 1 2 coordination single . 1 HR7298F 1 CYS 9 9 SG . 2 'Zn ion 1' 2 ZN 1 1 ZN . HR7298F 9 CYS SG . 'Zn ion 1' 1 ZN ZN 19468 1 3 coordination single . 1 HR7298F 1 HIS 22 22 NE2 . 2 'Zn ion 1' 2 ZN 1 1 ZN . HR7298F 22 HIS NE2 . 'Zn ion 1' 1 ZN ZN 19468 1 4 coordination single . 1 HR7298F 1 HIS 26 26 NE2 . 2 'Zn ion 1' 2 ZN 1 1 ZN . HR7298F 26 HIS NE2 . 'Zn ion 1' 1 ZN ZN 19468 1 5 coordination single . 1 HR7298F 1 CYS 35 35 SG . 3 'Zn ion 2' 2 ZN 1 1 ZN . HR7298F 35 CYS SG . 'Zn ion 2' 1 ZN ZN 19468 1 6 coordination single . 1 HR7298F 1 CYS 38 38 SG . 3 'Zn ion 2' 2 ZN 1 1 ZN . HR7298F 38 CYS SG . 'Zn ion 2' 1 ZN ZN 19468 1 7 coordination single . 1 HR7298F 1 HIS 51 51 NE2 . 3 'Zn ion 2' 2 ZN 1 1 ZN . HR7298F 51 HIS NE2 . 'Zn ion 2' 1 ZN ZN 19468 1 8 coordination single . 1 HR7298F 1 HIS 55 55 NE2 . 3 'Zn ion 2' 2 ZN 1 1 ZN . HR7298F 55 HIS NE2 . 'Zn ion 2' 1 ZN ZN 19468 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HR7298F _Entity.Sf_category entity _Entity.Sf_framecode HR7298F _Entity.Entry_ID 19486 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HR7298F _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 ; MGSHKCNVCSRTFFSENGLR EHLQTHRGPAKHYMCPICGE RFPSLLTLTEHKVTH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'M at N-terminal is part of His-Tag.' _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 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6432.094 _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 EMBL ZN423_HUMAN . Hr7298F . . . . . . . . . . . . . . 19486 1 2 no PDB 2MDG . "Solution Nmr Structure Of Zinc Finger Protein 423 From Homo Sapiens, Northeast Structural Genomics Consortium (nesg) Target Hr7" . . . . . 100.00 55 100.00 100.00 9.02e-32 . . . . 19486 1 3 no DBJ BAA34480 . "KIAA0760 protein [Homo sapiens]" . . . . . 98.18 1224 100.00 100.00 4.38e-28 . . . . 19486 1 4 no DBJ BAC65647 . "mKIAA0760 protein [Mus musculus]" . . . . . 98.18 1400 100.00 100.00 4.40e-28 . . . . 19486 1 5 no DBJ BAE21688 . "unnamed protein product [Mus musculus]" . . . . . 98.18 1167 100.00 100.00 5.42e-28 . . . . 19486 1 6 no DBJ BAG51329 . "unnamed protein product [Homo sapiens]" . . . . . 98.18 599 100.00 100.00 1.62e-28 . . . . 19486 1 7 no DBJ BAG72439 . "zinc finger protein 423 [synthetic construct]" . . . . . 98.18 1224 100.00 100.00 4.38e-28 . . . . 19486 1 8 no GB AAB58646 . "Roaz [Rattus norvegicus]" . . . . . 98.18 1186 100.00 100.00 4.99e-28 . . . . 19486 1 9 no GB AAF28354 . "Smad- and Olf-interacting zinc finger protein [Homo sapiens]" . . . . . 98.18 1224 100.00 100.00 4.38e-28 . . . . 19486 1 10 no GB AAG17053 . "early B-cell factor associated zinc finger transcription factor [Mus musculus]" . . . . . 98.18 1167 100.00 100.00 4.92e-28 . . . . 19486 1 11 no GB AAH59234 . "Zfp423 protein, partial [Mus musculus]" . . . . . 98.18 1349 100.00 100.00 3.41e-28 . . . . 19486 1 12 no GB AAI12316 . "Zinc finger protein 423 [Homo sapiens]" . . . . . 98.18 1284 100.00 100.00 3.39e-28 . . . . 19486 1 13 no REF NP_001095363 . "zinc finger protein 423 [Bos taurus]" . . . . . 98.18 1292 100.00 100.00 3.83e-28 . . . . 19486 1 14 no REF NP_001258549 . "zinc finger protein 423 isoform 2 [Homo sapiens]" . . . . . 98.18 1224 100.00 100.00 4.38e-28 . . . . 19486 1 15 no REF NP_001297449 . "zinc finger protein 423 isoform 2 [Mus musculus]" . . . . . 98.18 1167 100.00 100.00 5.42e-28 . . . . 19486 1 16 no REF NP_055884 . "zinc finger protein 423 isoform 1 [Homo sapiens]" . . . . . 98.18 1284 100.00 100.00 3.39e-28 . . . . 19486 1 17 no REF NP_201584 . "zinc finger protein 423 isoform 1 [Mus musculus]" . . . . . 98.18 1292 100.00 100.00 3.79e-28 . . . . 19486 1 18 no SP O08961 . "RecName: Full=Zinc finger protein 423; AltName: Full=Olf1/EBF-associated zinc finger protein; Short=rOAZ; AltName: Full=Smad- a" . . . . . 98.18 1311 100.00 100.00 3.34e-28 . . . . 19486 1 19 no SP Q2M1K9 . "RecName: Full=Zinc finger protein 423; AltName: Full=Olf1/EBF-associated zinc finger protein; Short=hOAZ; AltName: Full=Smad- a" . . . . . 98.18 1284 100.00 100.00 3.39e-28 . . . . 19486 1 20 no SP Q80TS5 . "RecName: Full=Zinc finger protein 423; AltName: Full=Early B-cell factor-associated zinc finger protein; AltName: Full=Olf1/EBF" . . . . . 98.18 1292 100.00 100.00 3.79e-28 . . . . 19486 1 21 no TPG DAA20039 . "TPA: zinc finger protein 423 [Bos taurus]" . . . . . 98.18 1292 100.00 100.00 3.83e-28 . . . . 19486 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 . MET . 19486 1 2 . GLY . 19486 1 3 . SER . 19486 1 4 . HIS . 19486 1 5 . LYS . 19486 1 6 . CYS . 19486 1 7 . ASN . 19486 1 8 . VAL . 19486 1 9 . CYS . 19486 1 10 . SER . 19486 1 11 . ARG . 19486 1 12 . THR . 19486 1 13 . PHE . 19486 1 14 . PHE . 19486 1 15 . SER . 19486 1 16 . GLU . 19486 1 17 . ASN . 19486 1 18 . GLY . 19486 1 19 . LEU . 19486 1 20 . ARG . 19486 1 21 . GLU . 19486 1 22 . HIS . 19486 1 23 . LEU . 19486 1 24 . GLN . 19486 1 25 . THR . 19486 1 26 . HIS . 19486 1 27 . ARG . 19486 1 28 . GLY . 19486 1 29 . PRO . 19486 1 30 . ALA . 19486 1 31 . LYS . 19486 1 32 . HIS . 19486 1 33 . TYR . 19486 1 34 . MET . 19486 1 35 . CYS . 19486 1 36 . PRO . 19486 1 37 . ILE . 19486 1 38 . CYS . 19486 1 39 . GLY . 19486 1 40 . GLU . 19486 1 41 . ARG . 19486 1 42 . PHE . 19486 1 43 . PRO . 19486 1 44 . SER . 19486 1 45 . LEU . 19486 1 46 . LEU . 19486 1 47 . THR . 19486 1 48 . LEU . 19486 1 49 . THR . 19486 1 50 . GLU . 19486 1 51 . HIS . 19486 1 52 . LYS . 19486 1 53 . VAL . 19486 1 54 . THR . 19486 1 55 . HIS . 19486 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 . MET 1 1 19486 1 . GLY 2 2 19486 1 . SER 3 3 19486 1 . HIS 4 4 19486 1 . LYS 5 5 19486 1 . CYS 6 6 19486 1 . ASN 7 7 19486 1 . VAL 8 8 19486 1 . CYS 9 9 19486 1 . SER 10 10 19486 1 . ARG 11 11 19486 1 . THR 12 12 19486 1 . PHE 13 13 19486 1 . PHE 14 14 19486 1 . SER 15 15 19486 1 . GLU 16 16 19486 1 . ASN 17 17 19486 1 . GLY 18 18 19486 1 . LEU 19 19 19486 1 . ARG 20 20 19486 1 . GLU 21 21 19486 1 . HIS 22 22 19486 1 . LEU 23 23 19486 1 . GLN 24 24 19486 1 . THR 25 25 19486 1 . HIS 26 26 19486 1 . ARG 27 27 19486 1 . GLY 28 28 19486 1 . PRO 29 29 19486 1 . ALA 30 30 19486 1 . LYS 31 31 19486 1 . HIS 32 32 19486 1 . TYR 33 33 19486 1 . MET 34 34 19486 1 . CYS 35 35 19486 1 . PRO 36 36 19486 1 . ILE 37 37 19486 1 . CYS 38 38 19486 1 . GLY 39 39 19486 1 . GLU 40 40 19486 1 . ARG 41 41 19486 1 . PHE 42 42 19486 1 . PRO 43 43 19486 1 . SER 44 44 19486 1 . LEU 45 45 19486 1 . LEU 46 46 19486 1 . THR 47 47 19486 1 . LEU 48 48 19486 1 . THR 49 49 19486 1 . GLU 50 50 19486 1 . HIS 51 51 19486 1 . LYS 52 52 19486 1 . VAL 53 53 19486 1 . THR 54 54 19486 1 . HIS 55 55 19486 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 19486 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 19486 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 19486 2 ZN 'Three letter code' 19486 2 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 1 ZN $chem_comp_ZN 19486 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 19486 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 19486 _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 $HR7298F . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . 'ZNF423,KIAA0760, NPHP14, OAZ' . . . . 19486 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 19486 _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 $HR7298F . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . . . . . . . . . . . pET15Avi6HT_NESG . . . . . . 19486 1 2 2 $entity_ZN . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19486 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 19486 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 . _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 19486 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 19486 ZN [Zn++] SMILES CACTVS 3.341 19486 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 19486 ZN [Zn+2] SMILES ACDLabs 10.04 19486 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 19486 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19486 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 19486 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19486 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 ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19486 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Sample.Sf_category sample _Sample.Sf_framecode NC _Sample.Entry_ID 19486 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.17 mM HR7298F.005, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR7298F.005 '[U-100% 13C; U-100% 15N]' . . 1 $HR7298F . . 0.17 . . mM . . . . 19486 1 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 19486 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 19486 1 4 CaCL2 'natural abundance' . . . . . . 5 . . mM . . . . 19486 1 5 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 19486 1 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 19486 1 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 19486 1 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19486 1 9 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 19486 1 10 ZnSO4 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 19486 1 11 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19486 1 stop_ save_ save_C12E5_NC5 _Sample.Sf_category sample _Sample.Sf_framecode C12E5_NC5 _Sample.Entry_ID 19486 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'C12E5 solution for RDC' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 HR7298F.0059 '[U-5% 13C; U-100% 15N]' . . 1 $HR7298F . . 0.51 . . mM . . . . 19486 2 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 19486 2 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 19486 2 4 CaCL2 'natural abundance' . . . . . . 5 . . mM . . . . 19486 2 5 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 19486 2 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 19486 2 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 19486 2 8 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 19486 2 9 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 19486 2 10 'C12E5 PEG/Hexanol' 'natural abundance' . . . . . . 4.2 . . % . . . . 19486 2 11 ZnSO4 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 19486 2 12 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19486 2 stop_ save_ save_NC5 _Sample.Sf_category sample _Sample.Sf_framecode NC5 _Sample.Entry_ID 19486 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.51 mM HR7298F.009, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 HR7298F.009 '[U-5% 13C; U-100% 15N]' . . 1 $HR7298F . . 0.51 . . mM . . . . 19486 3 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 19486 3 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 19486 3 4 CaCL2 'natural abundance' . . . . . . 5 . . mM . . . . 19486 3 5 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 19486 3 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 19486 3 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 19486 3 8 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 19486 3 9 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 19486 3 10 ZnSO4 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 19486 3 11 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19486 3 stop_ save_ save_C12E5_NC _Sample.Sf_category sample _Sample.Sf_framecode C12E5_NC _Sample.Entry_ID 19486 _Sample.ID 4 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'PEG/hexanol NC sample for RDCs' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR7298F.005 '[U-100% 13C; U-100% 15N]' . . 1 $HR7298F . . 0.17 . . mM . . . . 19486 4 2 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 19486 4 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 19486 4 4 CaCL2 'natural abundance' . . . . . . 5 . . mM . . . . 19486 4 5 NaCL 'natural abundance' . . . . . . 100 . . mM . . . . 19486 4 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 19486 4 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 19486 4 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19486 4 9 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 19486 4 10 ZnSO4 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 19486 4 11 'C12E5 PEG?Hexanol' 'natural abundance' . . . . . . 4.2 . . % . . . . 19486 4 12 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19486 4 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 19486 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 19486 1 pH 6.5 . pH 19486 1 pressure 1 . atm 19486 1 temperature 298 . K 19486 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19486 _Software.ID 1 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19486 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinemen,structure solution,geometry optimization' 19486 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19486 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19486 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19486 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19486 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19486 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19486 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19486 _Software.ID 4 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19486 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19486 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19486 _Software.ID 5 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19486 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19486 5 stop_ save_ save_PALES _Software.Sf_category software _Software.Sf_framecode PALES _Software.Entry_ID 19486 _Software.ID 6 _Software.Name PALES _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'PALES (Zweckstetter, Bax)' . . 19486 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 19486 6 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 19486 _Software.ID 7 _Software.Name PSVS _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya, Montelione' . . 19486 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 19486 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19486 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 19486 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19486 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19486 _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 Varian INOVA . 600 . 1 $citations 19486 1 2 spectrometer_2 Varian Avance . 900 . . . 19486 1 3 spectrometer_3 Varian Avance . 600 . . . 19486 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 19486 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 3 '3D HNCO' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 5 '3D HNCACB' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19486 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19486 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $NC5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19486 1 10 '2D 1H-13C CT HSQC' no . . . . . . . . . . 3 $NC5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 11 '2D 1H-15N J-modulation HSQC' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 12 '2D 1H-15N J-modulation HSQC' no . . . . . . . . . . 2 $C12E5_NC5 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 13 '2D 1H-15N CO filtered TROSY' no . . . . . . . . . . 1 $NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 1 14 '2D 1H-15N CO-filtered TROSY' no . . . . . . . . . . 4 $C12E5_NC anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19486 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 19486 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19486 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19486 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19486 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19486 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19486 1 3 '3D HNCO' . . . 19486 1 4 '3D CBCA(CO)NH' . . . 19486 1 5 '3D HNCACB' . . . 19486 1 6 '3D H(CCO)NH' . . . 19486 1 7 '3D HCCH-TOCSY' . . . 19486 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 MET HA H 1 4.465 0.002 . 1 . . . A 1 MET HA . 19486 1 2 . 1 1 1 1 MET HB2 H 1 2.012 0.007 . 2 . . . A 1 MET HB2 . 19486 1 3 . 1 1 1 1 MET HB3 H 1 1.901 0.013 . 2 . . . A 1 MET HB3 . 19486 1 4 . 1 1 1 1 MET HG2 H 1 2.497 0.001 . 2 . . . A 1 MET HG2 . 19486 1 5 . 1 1 1 1 MET HG3 H 1 2.432 0.003 . 2 . . . A 1 MET HG3 . 19486 1 6 . 1 1 1 1 MET C C 13 174.830 0.000 . 1 . . . A 1 MET C . 19486 1 7 . 1 1 1 1 MET CA C 13 55.337 0.080 . 1 . . . A 1 MET CA . 19486 1 8 . 1 1 1 1 MET CB C 13 33.168 0.050 . 1 . . . A 1 MET CB . 19486 1 9 . 1 1 1 1 MET CG C 13 31.961 0.043 . 1 . . . A 1 MET CG . 19486 1 10 . 1 1 2 2 GLY H H 1 8.216 0.002 . 1 . . . A 2 GLY H . 19486 1 11 . 1 1 2 2 GLY HA2 H 1 3.707 0.006 . 2 . . . A 2 GLY HA2 . 19486 1 12 . 1 1 2 2 GLY HA3 H 1 3.500 0.005 . 2 . . . A 2 GLY HA3 . 19486 1 13 . 1 1 2 2 GLY C C 13 169.148 0.000 . 1 . . . A 2 GLY C . 19486 1 14 . 1 1 2 2 GLY CA C 13 45.079 0.049 . 1 . . . A 2 GLY CA . 19486 1 15 . 1 1 2 2 GLY N N 15 110.487 0.022 . 1 . . . A 2 GLY N . 19486 1 16 . 1 1 3 3 SER H H 1 7.996 0.011 . 1 . . . A 3 SER H . 19486 1 17 . 1 1 3 3 SER HA H 1 4.357 0.010 . 1 . . . A 3 SER HA . 19486 1 18 . 1 1 3 3 SER HB2 H 1 3.628 0.002 . 1 . . . A 3 SER HB2 . 19486 1 19 . 1 1 3 3 SER HB3 H 1 3.628 0.002 . 1 . . . A 3 SER HB3 . 19486 1 20 . 1 1 3 3 SER C C 13 169.812 0.000 . 1 . . . A 3 SER C . 19486 1 21 . 1 1 3 3 SER CA C 13 58.382 0.195 . 1 . . . A 3 SER CA . 19486 1 22 . 1 1 3 3 SER CB C 13 64.088 0.082 . 1 . . . A 3 SER CB . 19486 1 23 . 1 1 3 3 SER N N 15 114.424 0.018 . 1 . . . A 3 SER N . 19486 1 24 . 1 1 4 4 HIS H H 1 8.315 0.003 . 1 . . . A 4 HIS H . 19486 1 25 . 1 1 4 4 HIS HA H 1 4.608 0.006 . 1 . . . A 4 HIS HA . 19486 1 26 . 1 1 4 4 HIS HB2 H 1 2.953 0.006 . 1 . . . A 4 HIS HB2 . 19486 1 27 . 1 1 4 4 HIS HB3 H 1 2.851 0.008 . 1 . . . A 4 HIS HB3 . 19486 1 28 . 1 1 4 4 HIS C C 13 170.682 0.000 . 1 . . . A 4 HIS C . 19486 1 29 . 1 1 4 4 HIS CA C 13 55.362 0.072 . 1 . . . A 4 HIS CA . 19486 1 30 . 1 1 4 4 HIS CB C 13 30.816 0.048 . 1 . . . A 4 HIS CB . 19486 1 31 . 1 1 4 4 HIS N N 15 122.476 0.030 . 1 . . . A 4 HIS N . 19486 1 32 . 1 1 5 5 LYS H H 1 8.655 0.010 . 1 . . . A 5 LYS H . 19486 1 33 . 1 1 5 5 LYS HA H 1 4.755 0.010 . 1 . . . A 5 LYS HA . 19486 1 34 . 1 1 5 5 LYS HB2 H 1 1.717 0.013 . 2 . . . A 5 LYS HB2 . 19486 1 35 . 1 1 5 5 LYS HB3 H 1 1.520 0.008 . 2 . . . A 5 LYS HB3 . 19486 1 36 . 1 1 5 5 LYS HG2 H 1 1.143 0.006 . 1 . . . A 5 LYS HG2 . 19486 1 37 . 1 1 5 5 LYS HG3 H 1 1.143 0.006 . 1 . . . A 5 LYS HG3 . 19486 1 38 . 1 1 5 5 LYS HD2 H 1 1.549 0.011 . 1 . . . A 5 LYS HD2 . 19486 1 39 . 1 1 5 5 LYS HD3 H 1 1.549 0.011 . 1 . . . A 5 LYS HD3 . 19486 1 40 . 1 1 5 5 LYS HE2 H 1 2.886 0.003 . 1 . . . A 5 LYS HE2 . 19486 1 41 . 1 1 5 5 LYS HE3 H 1 2.886 0.003 . 1 . . . A 5 LYS HE3 . 19486 1 42 . 1 1 5 5 LYS C C 13 172.684 0.000 . 1 . . . A 5 LYS C . 19486 1 43 . 1 1 5 5 LYS CA C 13 55.663 0.090 . 1 . . . A 5 LYS CA . 19486 1 44 . 1 1 5 5 LYS CB C 13 35.248 0.059 . 1 . . . A 5 LYS CB . 19486 1 45 . 1 1 5 5 LYS CG C 13 24.425 0.081 . 1 . . . A 5 LYS CG . 19486 1 46 . 1 1 5 5 LYS CD C 13 29.584 0.157 . 1 . . . A 5 LYS CD . 19486 1 47 . 1 1 5 5 LYS CE C 13 41.994 0.087 . 1 . . . A 5 LYS CE . 19486 1 48 . 1 1 5 5 LYS N N 15 125.975 0.028 . 1 . . . A 5 LYS N . 19486 1 49 . 1 1 6 6 CYS H H 1 9.046 0.014 . 1 . . . A 6 CYS H . 19486 1 50 . 1 1 6 6 CYS HA H 1 4.456 0.005 . 1 . . . A 6 CYS HA . 19486 1 51 . 1 1 6 6 CYS HB2 H 1 2.801 0.012 . 1 . . . A 6 CYS HB2 . 19486 1 52 . 1 1 6 6 CYS HB3 H 1 3.377 0.005 . 1 . . . A 6 CYS HB3 . 19486 1 53 . 1 1 6 6 CYS C C 13 175.723 0.000 . 1 . . . A 6 CYS C . 19486 1 54 . 1 1 6 6 CYS CA C 13 60.218 0.086 . 1 . . . A 6 CYS CA . 19486 1 55 . 1 1 6 6 CYS CB C 13 29.713 0.053 . 1 . . . A 6 CYS CB . 19486 1 56 . 1 1 6 6 CYS N N 15 127.588 0.032 . 1 . . . A 6 CYS N . 19486 1 57 . 1 1 7 7 ASN H H 1 9.075 0.006 . 1 . . . A 7 ASN H . 19486 1 58 . 1 1 7 7 ASN HA H 1 4.608 0.004 . 1 . . . A 7 ASN HA . 19486 1 59 . 1 1 7 7 ASN HB2 H 1 2.915 0.002 . 2 . . . A 7 ASN HB2 . 19486 1 60 . 1 1 7 7 ASN HB3 H 1 2.862 0.006 . 2 . . . A 7 ASN HB3 . 19486 1 61 . 1 1 7 7 ASN C C 13 172.781 0.000 . 1 . . . A 7 ASN C . 19486 1 62 . 1 1 7 7 ASN CA C 13 55.018 0.061 . 1 . . . A 7 ASN CA . 19486 1 63 . 1 1 7 7 ASN CB C 13 38.141 0.044 . 1 . . . A 7 ASN CB . 19486 1 64 . 1 1 7 7 ASN N N 15 128.450 0.038 . 1 . . . A 7 ASN N . 19486 1 65 . 1 1 8 8 VAL H H 1 9.223 0.013 . 1 . . . A 8 VAL H . 19486 1 66 . 1 1 8 8 VAL HA H 1 3.805 0.006 . 1 . . . A 8 VAL HA . 19486 1 67 . 1 1 8 8 VAL HB H 1 1.250 0.008 . 1 . . . A 8 VAL HB . 19486 1 68 . 1 1 8 8 VAL HG11 H 1 0.700 0.004 . 1 . . . A 8 VAL HG11 . 19486 1 69 . 1 1 8 8 VAL HG12 H 1 0.700 0.004 . 1 . . . A 8 VAL HG12 . 19486 1 70 . 1 1 8 8 VAL HG13 H 1 0.700 0.004 . 1 . . . A 8 VAL HG13 . 19486 1 71 . 1 1 8 8 VAL HG21 H 1 0.288 0.012 . 1 . . . A 8 VAL HG21 . 19486 1 72 . 1 1 8 8 VAL HG22 H 1 0.288 0.012 . 1 . . . A 8 VAL HG22 . 19486 1 73 . 1 1 8 8 VAL HG23 H 1 0.288 0.012 . 1 . . . A 8 VAL HG23 . 19486 1 74 . 1 1 8 8 VAL C C 13 176.694 0.000 . 1 . . . A 8 VAL C . 19486 1 75 . 1 1 8 8 VAL CA C 13 65.026 0.096 . 1 . . . A 8 VAL CA . 19486 1 76 . 1 1 8 8 VAL CB C 13 32.962 0.051 . 1 . . . A 8 VAL CB . 19486 1 77 . 1 1 8 8 VAL CG1 C 13 20.946 0.044 . 1 . . . A 8 VAL CG1 . 19486 1 78 . 1 1 8 8 VAL CG2 C 13 20.359 0.036 . 1 . . . A 8 VAL CG2 . 19486 1 79 . 1 1 8 8 VAL N N 15 123.473 0.036 . 1 . . . A 8 VAL N . 19486 1 80 . 1 1 9 9 CYS H H 1 8.457 0.005 . 1 . . . A 9 CYS H . 19486 1 81 . 1 1 9 9 CYS HA H 1 5.159 0.006 . 1 . . . A 9 CYS HA . 19486 1 82 . 1 1 9 9 CYS HB2 H 1 3.462 0.013 . 2 . . . A 9 CYS HB2 . 19486 1 83 . 1 1 9 9 CYS HB3 H 1 2.800 0.008 . 2 . . . A 9 CYS HB3 . 19486 1 84 . 1 1 9 9 CYS C C 13 173.754 0.000 . 1 . . . A 9 CYS C . 19486 1 85 . 1 1 9 9 CYS CA C 13 58.452 0.066 . 1 . . . A 9 CYS CA . 19486 1 86 . 1 1 9 9 CYS CB C 13 32.344 0.089 . 1 . . . A 9 CYS CB . 19486 1 87 . 1 1 9 9 CYS N N 15 118.379 0.023 . 1 . . . A 9 CYS N . 19486 1 88 . 1 1 10 10 SER H H 1 7.910 0.008 . 1 . . . A 10 SER H . 19486 1 89 . 1 1 10 10 SER HA H 1 4.260 0.006 . 1 . . . A 10 SER HA . 19486 1 90 . 1 1 10 10 SER HB2 H 1 4.243 0.009 . 2 . . . A 10 SER HB2 . 19486 1 91 . 1 1 10 10 SER HB3 H 1 3.995 0.009 . 2 . . . A 10 SER HB3 . 19486 1 92 . 1 1 10 10 SER C C 13 169.209 0.000 . 1 . . . A 10 SER C . 19486 1 93 . 1 1 10 10 SER CA C 13 61.286 0.086 . 1 . . . A 10 SER CA . 19486 1 94 . 1 1 10 10 SER CB C 13 62.173 0.089 . 1 . . . A 10 SER CB . 19486 1 95 . 1 1 10 10 SER N N 15 114.054 0.032 . 1 . . . A 10 SER N . 19486 1 96 . 1 1 11 11 ARG H H 1 8.047 0.015 . 1 . . . A 11 ARG H . 19486 1 97 . 1 1 11 11 ARG HA H 1 4.078 0.005 . 1 . . . A 11 ARG HA . 19486 1 98 . 1 1 11 11 ARG HB2 H 1 1.375 0.024 . 1 . . . A 11 ARG HB2 . 19486 1 99 . 1 1 11 11 ARG HB3 H 1 1.375 0.024 . 1 . . . A 11 ARG HB3 . 19486 1 100 . 1 1 11 11 ARG HG2 H 1 1.896 0.005 . 1 . . . A 11 ARG HG2 . 19486 1 101 . 1 1 11 11 ARG HG3 H 1 1.896 0.005 . 1 . . . A 11 ARG HG3 . 19486 1 102 . 1 1 11 11 ARG HD2 H 1 3.159 0.009 . 2 . . . A 11 ARG HD2 . 19486 1 103 . 1 1 11 11 ARG HD3 H 1 2.922 0.008 . 2 . . . A 11 ARG HD3 . 19486 1 104 . 1 1 11 11 ARG C C 13 172.193 0.000 . 1 . . . A 11 ARG C . 19486 1 105 . 1 1 11 11 ARG CA C 13 57.889 0.060 . 1 . . . A 11 ARG CA . 19486 1 106 . 1 1 11 11 ARG CB C 13 31.569 0.061 . 1 . . . A 11 ARG CB . 19486 1 107 . 1 1 11 11 ARG CG C 13 28.402 0.052 . 1 . . . A 11 ARG CG . 19486 1 108 . 1 1 11 11 ARG CD C 13 43.644 0.110 . 1 . . . A 11 ARG CD . 19486 1 109 . 1 1 11 11 ARG N N 15 122.514 0.029 . 1 . . . A 11 ARG N . 19486 1 110 . 1 1 12 12 THR H H 1 7.716 0.006 . 1 . . . A 12 THR H . 19486 1 111 . 1 1 12 12 THR HA H 1 4.896 0.001 . 1 . . . A 12 THR HA . 19486 1 112 . 1 1 12 12 THR HB H 1 3.773 0.006 . 1 . . . A 12 THR HB . 19486 1 113 . 1 1 12 12 THR HG21 H 1 0.946 0.003 . 1 . . . A 12 THR HG21 . 19486 1 114 . 1 1 12 12 THR HG22 H 1 0.946 0.003 . 1 . . . A 12 THR HG22 . 19486 1 115 . 1 1 12 12 THR HG23 H 1 0.946 0.003 . 1 . . . A 12 THR HG23 . 19486 1 116 . 1 1 12 12 THR C C 13 168.910 0.000 . 1 . . . A 12 THR C . 19486 1 117 . 1 1 12 12 THR CA C 13 60.396 0.080 . 1 . . . A 12 THR CA . 19486 1 118 . 1 1 12 12 THR CB C 13 71.239 0.043 . 1 . . . A 12 THR CB . 19486 1 119 . 1 1 12 12 THR CG2 C 13 21.860 0.141 . 1 . . . A 12 THR CG2 . 19486 1 120 . 1 1 12 12 THR N N 15 111.399 0.029 . 1 . . . A 12 THR N . 19486 1 121 . 1 1 13 13 PHE H H 1 8.527 0.011 . 1 . . . A 13 PHE H . 19486 1 122 . 1 1 13 13 PHE HA H 1 4.440 0.001 . 1 . . . A 13 PHE HA . 19486 1 123 . 1 1 13 13 PHE HB2 H 1 3.407 0.007 . 2 . . . A 13 PHE HB2 . 19486 1 124 . 1 1 13 13 PHE HB3 H 1 2.655 0.005 . 2 . . . A 13 PHE HB3 . 19486 1 125 . 1 1 13 13 PHE C C 13 173.256 0.000 . 1 . . . A 13 PHE C . 19486 1 126 . 1 1 13 13 PHE CA C 13 57.579 0.099 . 1 . . . A 13 PHE CA . 19486 1 127 . 1 1 13 13 PHE CB C 13 43.109 0.091 . 1 . . . A 13 PHE CB . 19486 1 128 . 1 1 13 13 PHE N N 15 118.814 0.048 . 1 . . . A 13 PHE N . 19486 1 129 . 1 1 14 14 PHE H H 1 8.975 0.003 . 1 . . . A 14 PHE H . 19486 1 130 . 1 1 14 14 PHE HA H 1 4.800 0.001 . 1 . . . A 14 PHE HA . 19486 1 131 . 1 1 14 14 PHE HB2 H 1 3.399 0.004 . 2 . . . A 14 PHE HB2 . 19486 1 132 . 1 1 14 14 PHE HB3 H 1 3.091 0.003 . 2 . . . A 14 PHE HB3 . 19486 1 133 . 1 1 14 14 PHE C C 13 173.255 0.000 . 1 . . . A 14 PHE C . 19486 1 134 . 1 1 14 14 PHE CA C 13 59.206 0.085 . 1 . . . A 14 PHE CA . 19486 1 135 . 1 1 14 14 PHE CB C 13 39.436 0.065 . 1 . . . A 14 PHE CB . 19486 1 136 . 1 1 14 14 PHE N N 15 119.476 0.039 . 1 . . . A 14 PHE N . 19486 1 137 . 1 1 15 15 SER H H 1 7.813 0.009 . 1 . . . A 15 SER H . 19486 1 138 . 1 1 15 15 SER HA H 1 4.573 0.006 . 1 . . . A 15 SER HA . 19486 1 139 . 1 1 15 15 SER HB2 H 1 4.148 0.002 . 2 . . . A 15 SER HB2 . 19486 1 140 . 1 1 15 15 SER HB3 H 1 3.915 0.004 . 2 . . . A 15 SER HB3 . 19486 1 141 . 1 1 15 15 SER C C 13 169.172 0.000 . 1 . . . A 15 SER C . 19486 1 142 . 1 1 15 15 SER CA C 13 55.948 0.016 . 1 . . . A 15 SER CA . 19486 1 143 . 1 1 15 15 SER CB C 13 67.029 0.121 . 1 . . . A 15 SER CB . 19486 1 144 . 1 1 15 15 SER N N 15 111.316 0.023 . 1 . . . A 15 SER N . 19486 1 145 . 1 1 16 16 GLU H H 1 8.755 0.003 . 1 . . . A 16 GLU H . 19486 1 146 . 1 1 16 16 GLU HA H 1 3.420 0.007 . 1 . . . A 16 GLU HA . 19486 1 147 . 1 1 16 16 GLU HB2 H 1 1.829 0.012 . 1 . . . A 16 GLU HB2 . 19486 1 148 . 1 1 16 16 GLU HB3 H 1 1.829 0.012 . 1 . . . A 16 GLU HB3 . 19486 1 149 . 1 1 16 16 GLU HG2 H 1 2.113 0.003 . 1 . . . A 16 GLU HG2 . 19486 1 150 . 1 1 16 16 GLU HG3 H 1 2.113 0.003 . 1 . . . A 16 GLU HG3 . 19486 1 151 . 1 1 16 16 GLU C C 13 179.932 0.000 . 1 . . . A 16 GLU C . 19486 1 152 . 1 1 16 16 GLU CA C 13 59.294 0.116 . 1 . . . A 16 GLU CA . 19486 1 153 . 1 1 16 16 GLU CB C 13 29.038 0.193 . 1 . . . A 16 GLU CB . 19486 1 154 . 1 1 16 16 GLU CG C 13 36.446 0.008 . 1 . . . A 16 GLU CG . 19486 1 155 . 1 1 16 16 GLU N N 15 123.055 0.031 . 1 . . . A 16 GLU N . 19486 1 156 . 1 1 17 17 ASN H H 1 8.548 0.004 . 1 . . . A 17 ASN H . 19486 1 157 . 1 1 17 17 ASN HA H 1 4.285 0.005 . 1 . . . A 17 ASN HA . 19486 1 158 . 1 1 17 17 ASN HB2 H 1 2.686 0.008 . 1 . . . A 17 ASN HB2 . 19486 1 159 . 1 1 17 17 ASN HB3 H 1 2.686 0.008 . 1 . . . A 17 ASN HB3 . 19486 1 160 . 1 1 17 17 ASN C C 13 177.403 0.000 . 1 . . . A 17 ASN C . 19486 1 161 . 1 1 17 17 ASN CA C 13 56.444 0.074 . 1 . . . A 17 ASN CA . 19486 1 162 . 1 1 17 17 ASN CB C 13 37.954 0.076 . 1 . . . A 17 ASN CB . 19486 1 163 . 1 1 17 17 ASN N N 15 117.537 0.026 . 1 . . . A 17 ASN N . 19486 1 164 . 1 1 18 18 GLY H H 1 8.038 0.010 . 1 . . . A 18 GLY H . 19486 1 165 . 1 1 18 18 GLY HA2 H 1 3.724 0.015 . 1 . . . A 18 GLY HA2 . 19486 1 166 . 1 1 18 18 GLY HA3 H 1 3.898 0.007 . 1 . . . A 18 GLY HA3 . 19486 1 167 . 1 1 18 18 GLY C C 13 175.491 0.000 . 1 . . . A 18 GLY C . 19486 1 168 . 1 1 18 18 GLY CA C 13 46.689 0.124 . 1 . . . A 18 GLY CA . 19486 1 169 . 1 1 18 18 GLY N N 15 108.587 0.060 . 1 . . . A 18 GLY N . 19486 1 170 . 1 1 19 19 LEU H H 1 7.240 0.023 . 1 . . . A 19 LEU H . 19486 1 171 . 1 1 19 19 LEU HA H 1 3.217 0.012 . 1 . . . A 19 LEU HA . 19486 1 172 . 1 1 19 19 LEU HB2 H 1 1.921 0.008 . 1 . . . A 19 LEU HB2 . 19486 1 173 . 1 1 19 19 LEU HB3 H 1 1.256 0.007 . 1 . . . A 19 LEU HB3 . 19486 1 174 . 1 1 19 19 LEU HG H 1 1.505 0.009 . 1 . . . A 19 LEU HG . 19486 1 175 . 1 1 19 19 LEU HD11 H 1 0.991 0.004 . 1 . . . A 19 LEU HD11 . 19486 1 176 . 1 1 19 19 LEU HD12 H 1 0.991 0.004 . 1 . . . A 19 LEU HD12 . 19486 1 177 . 1 1 19 19 LEU HD13 H 1 0.991 0.004 . 1 . . . A 19 LEU HD13 . 19486 1 178 . 1 1 19 19 LEU HD21 H 1 0.936 0.004 . 1 . . . A 19 LEU HD21 . 19486 1 179 . 1 1 19 19 LEU HD22 H 1 0.936 0.004 . 1 . . . A 19 LEU HD22 . 19486 1 180 . 1 1 19 19 LEU HD23 H 1 0.936 0.004 . 1 . . . A 19 LEU HD23 . 19486 1 181 . 1 1 19 19 LEU C C 13 176.975 0.000 . 1 . . . A 19 LEU C . 19486 1 182 . 1 1 19 19 LEU CA C 13 57.774 0.140 . 1 . . . A 19 LEU CA . 19486 1 183 . 1 1 19 19 LEU CB C 13 40.895 0.096 . 1 . . . A 19 LEU CB . 19486 1 184 . 1 1 19 19 LEU CG C 13 27.637 0.064 . 1 . . . A 19 LEU CG . 19486 1 185 . 1 1 19 19 LEU CD1 C 13 26.555 0.085 . 1 . . . A 19 LEU CD1 . 19486 1 186 . 1 1 19 19 LEU CD2 C 13 22.508 0.052 . 1 . . . A 19 LEU CD2 . 19486 1 187 . 1 1 19 19 LEU N N 15 123.120 0.024 . 1 . . . A 19 LEU N . 19486 1 188 . 1 1 20 20 ARG H H 1 8.426 0.009 . 1 . . . A 20 ARG H . 19486 1 189 . 1 1 20 20 ARG HA H 1 3.784 0.005 . 1 . . . A 20 ARG HA . 19486 1 190 . 1 1 20 20 ARG HB2 H 1 1.876 0.006 . 1 . . . A 20 ARG HB2 . 19486 1 191 . 1 1 20 20 ARG HB3 H 1 1.876 0.006 . 1 . . . A 20 ARG HB3 . 19486 1 192 . 1 1 20 20 ARG HG2 H 1 1.745 0.014 . 2 . . . A 20 ARG HG2 . 19486 1 193 . 1 1 20 20 ARG HG3 H 1 1.531 0.018 . 2 . . . A 20 ARG HG3 . 19486 1 194 . 1 1 20 20 ARG HD2 H 1 3.174 0.004 . 1 . . . A 20 ARG HD2 . 19486 1 195 . 1 1 20 20 ARG HD3 H 1 3.174 0.004 . 1 . . . A 20 ARG HD3 . 19486 1 196 . 1 1 20 20 ARG C C 13 181.705 0.000 . 1 . . . A 20 ARG C . 19486 1 197 . 1 1 20 20 ARG CA C 13 60.383 0.080 . 1 . . . A 20 ARG CA . 19486 1 198 . 1 1 20 20 ARG CB C 13 29.927 0.065 . 1 . . . A 20 ARG CB . 19486 1 199 . 1 1 20 20 ARG CG C 13 27.882 0.123 . 1 . . . A 20 ARG CG . 19486 1 200 . 1 1 20 20 ARG CD C 13 43.382 0.030 . 1 . . . A 20 ARG CD . 19486 1 201 . 1 1 20 20 ARG N N 15 119.506 0.046 . 1 . . . A 20 ARG N . 19486 1 202 . 1 1 21 21 GLU H H 1 7.961 0.007 . 1 . . . A 21 GLU H . 19486 1 203 . 1 1 21 21 GLU HA H 1 3.940 0.007 . 1 . . . A 21 GLU HA . 19486 1 204 . 1 1 21 21 GLU HB2 H 1 1.954 0.000 . 1 . . . A 21 GLU HB2 . 19486 1 205 . 1 1 21 21 GLU HB3 H 1 1.923 0.023 . 1 . . . A 21 GLU HB3 . 19486 1 206 . 1 1 21 21 GLU HG2 H 1 2.322 0.014 . 2 . . . A 21 GLU HG2 . 19486 1 207 . 1 1 21 21 GLU HG3 H 1 2.165 0.008 . 2 . . . A 21 GLU HG3 . 19486 1 208 . 1 1 21 21 GLU C C 13 180.973 0.000 . 1 . . . A 21 GLU C . 19486 1 209 . 1 1 21 21 GLU CA C 13 59.155 0.068 . 1 . . . A 21 GLU CA . 19486 1 210 . 1 1 21 21 GLU CB C 13 29.622 0.062 . 1 . . . A 21 GLU CB . 19486 1 211 . 1 1 21 21 GLU CG C 13 36.462 0.050 . 1 . . . A 21 GLU CG . 19486 1 212 . 1 1 21 21 GLU N N 15 117.954 0.022 . 1 . . . A 21 GLU N . 19486 1 213 . 1 1 22 22 HIS H H 1 7.434 0.008 . 1 . . . A 22 HIS H . 19486 1 214 . 1 1 22 22 HIS HA H 1 4.236 0.004 . 1 . . . A 22 HIS HA . 19486 1 215 . 1 1 22 22 HIS HB2 H 1 2.614 0.010 . 1 . . . A 22 HIS HB2 . 19486 1 216 . 1 1 22 22 HIS HB3 H 1 2.878 0.007 . 1 . . . A 22 HIS HB3 . 19486 1 217 . 1 1 22 22 HIS C C 13 179.182 0.000 . 1 . . . A 22 HIS C . 19486 1 218 . 1 1 22 22 HIS CA C 13 58.860 0.159 . 1 . . . A 22 HIS CA . 19486 1 219 . 1 1 22 22 HIS CB C 13 28.259 0.108 . 1 . . . A 22 HIS CB . 19486 1 220 . 1 1 22 22 HIS N N 15 119.084 0.034 . 1 . . . A 22 HIS N . 19486 1 221 . 1 1 23 23 LEU H H 1 8.835 0.008 . 1 . . . A 23 LEU H . 19486 1 222 . 1 1 23 23 LEU HA H 1 3.765 0.004 . 1 . . . A 23 LEU HA . 19486 1 223 . 1 1 23 23 LEU HB2 H 1 1.927 0.011 . 2 . . . A 23 LEU HB2 . 19486 1 224 . 1 1 23 23 LEU HB3 H 1 1.507 0.007 . 2 . . . A 23 LEU HB3 . 19486 1 225 . 1 1 23 23 LEU HG H 1 1.219 0.001 . 1 . . . A 23 LEU HG . 19486 1 226 . 1 1 23 23 LEU HD11 H 1 0.983 0.007 . 1 . . . A 23 LEU HD11 . 19486 1 227 . 1 1 23 23 LEU HD12 H 1 0.983 0.007 . 1 . . . A 23 LEU HD12 . 19486 1 228 . 1 1 23 23 LEU HD13 H 1 0.983 0.007 . 1 . . . A 23 LEU HD13 . 19486 1 229 . 1 1 23 23 LEU HD21 H 1 0.983 0.007 . 1 . . . A 23 LEU HD21 . 19486 1 230 . 1 1 23 23 LEU HD22 H 1 0.983 0.007 . 1 . . . A 23 LEU HD22 . 19486 1 231 . 1 1 23 23 LEU HD23 H 1 0.983 0.007 . 1 . . . A 23 LEU HD23 . 19486 1 232 . 1 1 23 23 LEU C C 13 181.265 0.000 . 1 . . . A 23 LEU C . 19486 1 233 . 1 1 23 23 LEU CA C 13 58.587 0.101 . 1 . . . A 23 LEU CA . 19486 1 234 . 1 1 23 23 LEU CB C 13 41.840 0.063 . 1 . . . A 23 LEU CB . 19486 1 235 . 1 1 23 23 LEU CG C 13 24.830 0.042 . 1 . . . A 23 LEU CG . 19486 1 236 . 1 1 23 23 LEU N N 15 122.153 0.057 . 1 . . . A 23 LEU N . 19486 1 237 . 1 1 24 24 GLN H H 1 7.142 0.007 . 1 . . . A 24 GLN H . 19486 1 238 . 1 1 24 24 GLN HA H 1 4.008 0.007 . 1 . . . A 24 GLN HA . 19486 1 239 . 1 1 24 24 GLN HB2 H 1 2.156 0.003 . 2 . . . A 24 GLN HB2 . 19486 1 240 . 1 1 24 24 GLN HB3 H 1 2.115 0.003 . 2 . . . A 24 GLN HB3 . 19486 1 241 . 1 1 24 24 GLN HG2 H 1 2.510 0.004 . 2 . . . A 24 GLN HG2 . 19486 1 242 . 1 1 24 24 GLN HG3 H 1 2.440 0.004 . 2 . . . A 24 GLN HG3 . 19486 1 243 . 1 1 24 24 GLN C C 13 178.454 0.000 . 1 . . . A 24 GLN C . 19486 1 244 . 1 1 24 24 GLN CA C 13 57.970 0.070 . 1 . . . A 24 GLN CA . 19486 1 245 . 1 1 24 24 GLN CB C 13 28.431 0.060 . 1 . . . A 24 GLN CB . 19486 1 246 . 1 1 24 24 GLN CG C 13 33.667 0.078 . 1 . . . A 24 GLN CG . 19486 1 247 . 1 1 24 24 GLN N N 15 115.740 0.020 . 1 . . . A 24 GLN N . 19486 1 248 . 1 1 25 25 THR H H 1 7.801 0.009 . 1 . . . A 25 THR H . 19486 1 249 . 1 1 25 25 THR HA H 1 4.129 0.010 . 1 . . . A 25 THR HA . 19486 1 250 . 1 1 25 25 THR HB H 1 4.042 0.017 . 1 . . . A 25 THR HB . 19486 1 251 . 1 1 25 25 THR HG21 H 1 1.165 0.007 . 1 . . . A 25 THR HG21 . 19486 1 252 . 1 1 25 25 THR HG22 H 1 1.165 0.007 . 1 . . . A 25 THR HG22 . 19486 1 253 . 1 1 25 25 THR HG23 H 1 1.165 0.007 . 1 . . . A 25 THR HG23 . 19486 1 254 . 1 1 25 25 THR C C 13 173.471 0.000 . 1 . . . A 25 THR C . 19486 1 255 . 1 1 25 25 THR CA C 13 63.754 0.071 . 1 . . . A 25 THR CA . 19486 1 256 . 1 1 25 25 THR CB C 13 69.467 0.150 . 1 . . . A 25 THR CB . 19486 1 257 . 1 1 25 25 THR CG2 C 13 21.014 0.100 . 1 . . . A 25 THR CG2 . 19486 1 258 . 1 1 25 25 THR N N 15 109.376 0.035 . 1 . . . A 25 THR N . 19486 1 259 . 1 1 26 26 HIS H H 1 7.095 0.005 . 1 . . . A 26 HIS H . 19486 1 260 . 1 1 26 26 HIS HA H 1 4.891 0.008 . 1 . . . A 26 HIS HA . 19486 1 261 . 1 1 26 26 HIS HB2 H 1 3.091 0.008 . 1 . . . A 26 HIS HB2 . 19486 1 262 . 1 1 26 26 HIS HB3 H 1 3.334 0.009 . 1 . . . A 26 HIS HB3 . 19486 1 263 . 1 1 26 26 HIS C C 13 171.847 0.000 . 1 . . . A 26 HIS C . 19486 1 264 . 1 1 26 26 HIS CA C 13 55.083 0.073 . 1 . . . A 26 HIS CA . 19486 1 265 . 1 1 26 26 HIS CB C 13 28.686 0.087 . 1 . . . A 26 HIS CB . 19486 1 266 . 1 1 26 26 HIS N N 15 118.158 0.026 . 1 . . . A 26 HIS N . 19486 1 267 . 1 1 27 27 ARG H H 1 7.630 0.006 . 1 . . . A 27 ARG H . 19486 1 268 . 1 1 27 27 ARG HA H 1 4.400 0.003 . 1 . . . A 27 ARG HA . 19486 1 269 . 1 1 27 27 ARG HB2 H 1 1.910 0.007 . 2 . . . A 27 ARG HB2 . 19486 1 270 . 1 1 27 27 ARG HB3 H 1 1.795 0.006 . 2 . . . A 27 ARG HB3 . 19486 1 271 . 1 1 27 27 ARG HG2 H 1 1.661 0.006 . 2 . . . A 27 ARG HG2 . 19486 1 272 . 1 1 27 27 ARG HG3 H 1 1.624 0.002 . 2 . . . A 27 ARG HG3 . 19486 1 273 . 1 1 27 27 ARG HD2 H 1 3.181 0.003 . 1 . . . A 27 ARG HD2 . 19486 1 274 . 1 1 27 27 ARG HD3 H 1 3.181 0.003 . 1 . . . A 27 ARG HD3 . 19486 1 275 . 1 1 27 27 ARG C C 13 175.194 0.000 . 1 . . . A 27 ARG C . 19486 1 276 . 1 1 27 27 ARG CA C 13 56.387 0.089 . 1 . . . A 27 ARG CA . 19486 1 277 . 1 1 27 27 ARG CB C 13 31.260 0.083 . 1 . . . A 27 ARG CB . 19486 1 278 . 1 1 27 27 ARG CG C 13 27.211 0.036 . 1 . . . A 27 ARG CG . 19486 1 279 . 1 1 27 27 ARG CD C 13 43.646 0.097 . 1 . . . A 27 ARG CD . 19486 1 280 . 1 1 27 27 ARG N N 15 120.083 0.027 . 1 . . . A 27 ARG N . 19486 1 281 . 1 1 28 28 GLY H H 1 8.217 0.004 . 1 . . . A 28 GLY H . 19486 1 282 . 1 1 28 28 GLY HA2 H 1 4.125 0.002 . 2 . . . A 28 GLY HA2 . 19486 1 283 . 1 1 28 28 GLY HA3 H 1 4.058 0.006 . 2 . . . A 28 GLY HA3 . 19486 1 284 . 1 1 28 28 GLY CA C 13 44.632 0.056 . 1 . . . A 28 GLY CA . 19486 1 285 . 1 1 28 28 GLY N N 15 109.773 0.035 . 1 . . . A 28 GLY N . 19486 1 286 . 1 1 29 29 PRO HA H 1 4.387 0.004 . 1 . . . A 29 PRO HA . 19486 1 287 . 1 1 29 29 PRO HB2 H 1 2.255 0.003 . 2 . . . A 29 PRO HB2 . 19486 1 288 . 1 1 29 29 PRO HB3 H 1 1.892 0.020 . 2 . . . A 29 PRO HB3 . 19486 1 289 . 1 1 29 29 PRO HG2 H 1 1.966 0.011 . 1 . . . A 29 PRO HG2 . 19486 1 290 . 1 1 29 29 PRO HG3 H 1 1.966 0.011 . 1 . . . A 29 PRO HG3 . 19486 1 291 . 1 1 29 29 PRO HD2 H 1 3.596 0.005 . 1 . . . A 29 PRO HD2 . 19486 1 292 . 1 1 29 29 PRO HD3 H 1 3.596 0.005 . 1 . . . A 29 PRO HD3 . 19486 1 293 . 1 1 29 29 PRO C C 13 176.069 0.000 . 1 . . . A 29 PRO C . 19486 1 294 . 1 1 29 29 PRO CA C 13 63.030 0.074 . 1 . . . A 29 PRO CA . 19486 1 295 . 1 1 29 29 PRO CB C 13 32.227 0.085 . 1 . . . A 29 PRO CB . 19486 1 296 . 1 1 29 29 PRO CG C 13 27.219 0.066 . 1 . . . A 29 PRO CG . 19486 1 297 . 1 1 29 29 PRO CD C 13 49.859 0.074 . 1 . . . A 29 PRO CD . 19486 1 298 . 1 1 30 30 ALA H H 1 8.312 0.006 . 1 . . . A 30 ALA H . 19486 1 299 . 1 1 30 30 ALA HA H 1 4.191 0.008 . 1 . . . A 30 ALA HA . 19486 1 300 . 1 1 30 30 ALA HB1 H 1 1.253 0.010 . 1 . . . A 30 ALA HB1 . 19486 1 301 . 1 1 30 30 ALA HB2 H 1 1.253 0.010 . 1 . . . A 30 ALA HB2 . 19486 1 302 . 1 1 30 30 ALA HB3 H 1 1.253 0.010 . 1 . . . A 30 ALA HB3 . 19486 1 303 . 1 1 30 30 ALA C C 13 177.466 0.000 . 1 . . . A 30 ALA C . 19486 1 304 . 1 1 30 30 ALA CA C 13 52.423 0.060 . 1 . . . A 30 ALA CA . 19486 1 305 . 1 1 30 30 ALA CB C 13 19.185 0.030 . 1 . . . A 30 ALA CB . 19486 1 306 . 1 1 30 30 ALA N N 15 124.277 0.053 . 1 . . . A 30 ALA N . 19486 1 307 . 1 1 31 31 LYS H H 1 8.160 0.006 . 1 . . . A 31 LYS H . 19486 1 308 . 1 1 31 31 LYS HA H 1 4.153 0.002 . 1 . . . A 31 LYS HA . 19486 1 309 . 1 1 31 31 LYS HB2 H 1 1.563 0.000 . 2 . . . A 31 LYS HB2 . 19486 1 310 . 1 1 31 31 LYS HB3 H 1 1.507 0.000 . 2 . . . A 31 LYS HB3 . 19486 1 311 . 1 1 31 31 LYS HG2 H 1 1.278 0.010 . 2 . . . A 31 LYS HG2 . 19486 1 312 . 1 1 31 31 LYS HG3 H 1 1.103 0.006 . 2 . . . A 31 LYS HG3 . 19486 1 313 . 1 1 31 31 LYS HD2 H 1 1.525 0.004 . 1 . . . A 31 LYS HD2 . 19486 1 314 . 1 1 31 31 LYS HD3 H 1 1.525 0.004 . 1 . . . A 31 LYS HD3 . 19486 1 315 . 1 1 31 31 LYS HE2 H 1 2.870 0.006 . 1 . . . A 31 LYS HE2 . 19486 1 316 . 1 1 31 31 LYS HE3 H 1 2.870 0.006 . 1 . . . A 31 LYS HE3 . 19486 1 317 . 1 1 31 31 LYS C C 13 173.444 0.000 . 1 . . . A 31 LYS C . 19486 1 318 . 1 1 31 31 LYS CA C 13 55.970 0.082 . 1 . . . A 31 LYS CA . 19486 1 319 . 1 1 31 31 LYS CB C 13 33.189 0.054 . 1 . . . A 31 LYS CB . 19486 1 320 . 1 1 31 31 LYS CG C 13 24.932 0.072 . 1 . . . A 31 LYS CG . 19486 1 321 . 1 1 31 31 LYS CD C 13 29.199 0.036 . 1 . . . A 31 LYS CD . 19486 1 322 . 1 1 31 31 LYS CE C 13 42.289 0.058 . 1 . . . A 31 LYS CE . 19486 1 323 . 1 1 31 31 LYS N N 15 120.503 0.023 . 1 . . . A 31 LYS N . 19486 1 324 . 1 1 32 32 HIS H H 1 7.888 0.006 . 1 . . . A 32 HIS H . 19486 1 325 . 1 1 32 32 HIS HA H 1 4.642 0.001 . 1 . . . A 32 HIS HA . 19486 1 326 . 1 1 32 32 HIS HB2 H 1 2.829 0.027 . 1 . . . A 32 HIS HB2 . 19486 1 327 . 1 1 32 32 HIS HB3 H 1 2.829 0.027 . 1 . . . A 32 HIS HB3 . 19486 1 328 . 1 1 32 32 HIS C C 13 171.199 0.000 . 1 . . . A 32 HIS C . 19486 1 329 . 1 1 32 32 HIS CA C 13 55.641 0.055 . 1 . . . A 32 HIS CA . 19486 1 330 . 1 1 32 32 HIS CB C 13 32.293 0.040 . 1 . . . A 32 HIS CB . 19486 1 331 . 1 1 32 32 HIS N N 15 118.745 0.024 . 1 . . . A 32 HIS N . 19486 1 332 . 1 1 33 33 TYR H H 1 8.672 0.017 . 1 . . . A 33 TYR H . 19486 1 333 . 1 1 33 33 TYR HA H 1 4.544 0.010 . 1 . . . A 33 TYR HA . 19486 1 334 . 1 1 33 33 TYR HB2 H 1 2.900 0.007 . 2 . . . A 33 TYR HB2 . 19486 1 335 . 1 1 33 33 TYR HB3 H 1 2.824 0.005 . 2 . . . A 33 TYR HB3 . 19486 1 336 . 1 1 33 33 TYR C C 13 172.174 0.000 . 1 . . . A 33 TYR C . 19486 1 337 . 1 1 33 33 TYR CA C 13 57.776 0.118 . 1 . . . A 33 TYR CA . 19486 1 338 . 1 1 33 33 TYR CB C 13 39.394 0.081 . 1 . . . A 33 TYR CB . 19486 1 339 . 1 1 33 33 TYR N N 15 120.158 0.023 . 1 . . . A 33 TYR N . 19486 1 340 . 1 1 34 34 MET H H 1 8.770 0.009 . 1 . . . A 34 MET H . 19486 1 341 . 1 1 34 34 MET HA H 1 5.113 0.005 . 1 . . . A 34 MET HA . 19486 1 342 . 1 1 34 34 MET HB2 H 1 1.929 0.003 . 2 . . . A 34 MET HB2 . 19486 1 343 . 1 1 34 34 MET HB3 H 1 1.760 0.007 . 2 . . . A 34 MET HB3 . 19486 1 344 . 1 1 34 34 MET HG2 H 1 2.276 0.001 . 1 . . . A 34 MET HG2 . 19486 1 345 . 1 1 34 34 MET HG3 H 1 2.276 0.001 . 1 . . . A 34 MET HG3 . 19486 1 346 . 1 1 34 34 MET C C 13 172.661 0.000 . 1 . . . A 34 MET C . 19486 1 347 . 1 1 34 34 MET CA C 13 54.285 0.073 . 1 . . . A 34 MET CA . 19486 1 348 . 1 1 34 34 MET CB C 13 35.606 0.054 . 1 . . . A 34 MET CB . 19486 1 349 . 1 1 34 34 MET CG C 13 31.319 0.104 . 1 . . . A 34 MET CG . 19486 1 350 . 1 1 34 34 MET N N 15 123.629 0.046 . 1 . . . A 34 MET N . 19486 1 351 . 1 1 35 35 CYS H H 1 9.412 0.010 . 1 . . . A 35 CYS H . 19486 1 352 . 1 1 35 35 CYS HA H 1 4.814 0.009 . 1 . . . A 35 CYS HA . 19486 1 353 . 1 1 35 35 CYS HB2 H 1 2.925 0.012 . 1 . . . A 35 CYS HB2 . 19486 1 354 . 1 1 35 35 CYS HB3 H 1 3.473 0.017 . 1 . . . A 35 CYS HB3 . 19486 1 355 . 1 1 35 35 CYS CA C 13 57.229 0.082 . 1 . . . A 35 CYS CA . 19486 1 356 . 1 1 35 35 CYS CB C 13 30.413 0.050 . 1 . . . A 35 CYS CB . 19486 1 357 . 1 1 35 35 CYS N N 15 128.648 0.028 . 1 . . . A 35 CYS N . 19486 1 358 . 1 1 36 36 PRO HA H 1 4.527 0.004 . 1 . . . A 36 PRO HA . 19486 1 359 . 1 1 36 36 PRO HB2 H 1 2.394 0.004 . 2 . . . A 36 PRO HB2 . 19486 1 360 . 1 1 36 36 PRO HB3 H 1 2.087 0.008 . 2 . . . A 36 PRO HB3 . 19486 1 361 . 1 1 36 36 PRO HG2 H 1 2.210 0.003 . 2 . . . A 36 PRO HG2 . 19486 1 362 . 1 1 36 36 PRO HG3 H 1 2.044 0.004 . 2 . . . A 36 PRO HG3 . 19486 1 363 . 1 1 36 36 PRO HD2 H 1 4.283 0.006 . 2 . . . A 36 PRO HD2 . 19486 1 364 . 1 1 36 36 PRO HD3 H 1 4.209 0.002 . 2 . . . A 36 PRO HD3 . 19486 1 365 . 1 1 36 36 PRO C C 13 175.359 0.000 . 1 . . . A 36 PRO C . 19486 1 366 . 1 1 36 36 PRO CA C 13 64.130 0.092 . 1 . . . A 36 PRO CA . 19486 1 367 . 1 1 36 36 PRO CB C 13 32.327 0.079 . 1 . . . A 36 PRO CB . 19486 1 368 . 1 1 36 36 PRO CG C 13 27.157 0.101 . 1 . . . A 36 PRO CG . 19486 1 369 . 1 1 36 36 PRO CD C 13 51.365 0.107 . 1 . . . A 36 PRO CD . 19486 1 370 . 1 1 37 37 ILE H H 1 8.802 0.008 . 1 . . . A 37 ILE H . 19486 1 371 . 1 1 37 37 ILE HA H 1 3.906 0.006 . 1 . . . A 37 ILE HA . 19486 1 372 . 1 1 37 37 ILE HB H 1 1.224 0.011 . 1 . . . A 37 ILE HB . 19486 1 373 . 1 1 37 37 ILE HG12 H 1 1.348 0.004 . 2 . . . A 37 ILE HG12 . 19486 1 374 . 1 1 37 37 ILE HG13 H 1 1.102 0.006 . 2 . . . A 37 ILE HG13 . 19486 1 375 . 1 1 37 37 ILE HG21 H 1 0.277 0.006 . 1 . . . A 37 ILE HG21 . 19486 1 376 . 1 1 37 37 ILE HG22 H 1 0.277 0.006 . 1 . . . A 37 ILE HG22 . 19486 1 377 . 1 1 37 37 ILE HG23 H 1 0.277 0.006 . 1 . . . A 37 ILE HG23 . 19486 1 378 . 1 1 37 37 ILE HD11 H 1 0.712 0.004 . 1 . . . A 37 ILE HD11 . 19486 1 379 . 1 1 37 37 ILE HD12 H 1 0.712 0.004 . 1 . . . A 37 ILE HD12 . 19486 1 380 . 1 1 37 37 ILE HD13 H 1 0.712 0.004 . 1 . . . A 37 ILE HD13 . 19486 1 381 . 1 1 37 37 ILE C C 13 176.316 0.000 . 1 . . . A 37 ILE C . 19486 1 382 . 1 1 37 37 ILE CA C 13 63.160 0.085 . 1 . . . A 37 ILE CA . 19486 1 383 . 1 1 37 37 ILE CB C 13 38.333 0.059 . 1 . . . A 37 ILE CB . 19486 1 384 . 1 1 37 37 ILE CG1 C 13 28.338 0.059 . 1 . . . A 37 ILE CG1 . 19486 1 385 . 1 1 37 37 ILE CG2 C 13 16.204 0.043 . 1 . . . A 37 ILE CG2 . 19486 1 386 . 1 1 37 37 ILE CD1 C 13 12.270 0.078 . 1 . . . A 37 ILE CD1 . 19486 1 387 . 1 1 37 37 ILE N N 15 121.680 0.034 . 1 . . . A 37 ILE N . 19486 1 388 . 1 1 38 38 CYS H H 1 8.070 0.025 . 1 . . . A 38 CYS H . 19486 1 389 . 1 1 38 38 CYS HA H 1 5.137 0.004 . 1 . . . A 38 CYS HA . 19486 1 390 . 1 1 38 38 CYS HB2 H 1 3.504 0.013 . 1 . . . A 38 CYS HB2 . 19486 1 391 . 1 1 38 38 CYS HB3 H 1 2.850 0.006 . 1 . . . A 38 CYS HB3 . 19486 1 392 . 1 1 38 38 CYS C C 13 175.994 0.000 . 1 . . . A 38 CYS C . 19486 1 393 . 1 1 38 38 CYS CA C 13 58.260 0.082 . 1 . . . A 38 CYS CA . 19486 1 394 . 1 1 38 38 CYS CB C 13 32.806 0.047 . 1 . . . A 38 CYS CB . 19486 1 395 . 1 1 38 38 CYS N N 15 115.962 0.041 . 1 . . . A 38 CYS N . 19486 1 396 . 1 1 39 39 GLY H H 1 8.113 0.007 . 1 . . . A 39 GLY H . 19486 1 397 . 1 1 39 39 GLY HA2 H 1 4.214 0.015 . 1 . . . A 39 GLY HA2 . 19486 1 398 . 1 1 39 39 GLY HA3 H 1 3.828 0.006 . 1 . . . A 39 GLY HA3 . 19486 1 399 . 1 1 39 39 GLY C C 13 169.495 0.000 . 1 . . . A 39 GLY C . 19486 1 400 . 1 1 39 39 GLY CA C 13 46.446 0.134 . 1 . . . A 39 GLY CA . 19486 1 401 . 1 1 39 39 GLY N N 15 113.286 0.029 . 1 . . . A 39 GLY N . 19486 1 402 . 1 1 40 40 GLU H H 1 8.119 0.014 . 1 . . . A 40 GLU H . 19486 1 403 . 1 1 40 40 GLU HA H 1 4.028 0.008 . 1 . . . A 40 GLU HA . 19486 1 404 . 1 1 40 40 GLU HB2 H 1 1.822 0.007 . 2 . . . A 40 GLU HB2 . 19486 1 405 . 1 1 40 40 GLU HB3 H 1 1.535 0.006 . 2 . . . A 40 GLU HB3 . 19486 1 406 . 1 1 40 40 GLU HG2 H 1 2.181 0.005 . 2 . . . A 40 GLU HG2 . 19486 1 407 . 1 1 40 40 GLU HG3 H 1 1.989 0.004 . 2 . . . A 40 GLU HG3 . 19486 1 408 . 1 1 40 40 GLU C C 13 171.486 0.000 . 1 . . . A 40 GLU C . 19486 1 409 . 1 1 40 40 GLU CA C 13 57.719 0.115 . 1 . . . A 40 GLU CA . 19486 1 410 . 1 1 40 40 GLU CB C 13 30.434 0.083 . 1 . . . A 40 GLU CB . 19486 1 411 . 1 1 40 40 GLU CG C 13 37.079 0.052 . 1 . . . A 40 GLU CG . 19486 1 412 . 1 1 40 40 GLU N N 15 122.500 0.033 . 1 . . . A 40 GLU N . 19486 1 413 . 1 1 41 41 ARG H H 1 8.051 0.010 . 1 . . . A 41 ARG H . 19486 1 414 . 1 1 41 41 ARG HA H 1 4.938 0.003 . 1 . . . A 41 ARG HA . 19486 1 415 . 1 1 41 41 ARG HB2 H 1 1.507 0.021 . 1 . . . A 41 ARG HB2 . 19486 1 416 . 1 1 41 41 ARG HB3 H 1 1.507 0.021 . 1 . . . A 41 ARG HB3 . 19486 1 417 . 1 1 41 41 ARG HG2 H 1 1.287 0.008 . 1 . . . A 41 ARG HG2 . 19486 1 418 . 1 1 41 41 ARG HG3 H 1 1.287 0.008 . 1 . . . A 41 ARG HG3 . 19486 1 419 . 1 1 41 41 ARG HD2 H 1 2.930 0.001 . 1 . . . A 41 ARG HD2 . 19486 1 420 . 1 1 41 41 ARG HD3 H 1 2.930 0.001 . 1 . . . A 41 ARG HD3 . 19486 1 421 . 1 1 41 41 ARG C C 13 173.428 0.000 . 1 . . . A 41 ARG C . 19486 1 422 . 1 1 41 41 ARG CA C 13 55.153 0.108 . 1 . . . A 41 ARG CA . 19486 1 423 . 1 1 41 41 ARG CB C 13 32.810 0.066 . 1 . . . A 41 ARG CB . 19486 1 424 . 1 1 41 41 ARG CG C 13 28.079 0.056 . 1 . . . A 41 ARG CG . 19486 1 425 . 1 1 41 41 ARG CD C 13 43.415 0.037 . 1 . . . A 41 ARG CD . 19486 1 426 . 1 1 41 41 ARG N N 15 120.904 0.022 . 1 . . . A 41 ARG N . 19486 1 427 . 1 1 42 42 PHE H H 1 8.856 0.006 . 1 . . . A 42 PHE H . 19486 1 428 . 1 1 42 42 PHE HA H 1 4.688 0.010 . 1 . . . A 42 PHE HA . 19486 1 429 . 1 1 42 42 PHE HB2 H 1 2.557 0.006 . 1 . . . A 42 PHE HB2 . 19486 1 430 . 1 1 42 42 PHE HB3 H 1 3.676 0.008 . 1 . . . A 42 PHE HB3 . 19486 1 431 . 1 1 42 42 PHE CA C 13 56.737 0.122 . 1 . . . A 42 PHE CA . 19486 1 432 . 1 1 42 42 PHE CB C 13 41.976 0.074 . 1 . . . A 42 PHE CB . 19486 1 433 . 1 1 42 42 PHE N N 15 119.481 0.043 . 1 . . . A 42 PHE N . 19486 1 434 . 1 1 43 43 PRO HA H 1 4.789 0.009 . 1 . . . A 43 PRO HA . 19486 1 435 . 1 1 43 43 PRO HB2 H 1 2.253 0.017 . 1 . . . A 43 PRO HB2 . 19486 1 436 . 1 1 43 43 PRO HB3 H 1 2.253 0.017 . 1 . . . A 43 PRO HB3 . 19486 1 437 . 1 1 43 43 PRO HG2 H 1 2.061 0.005 . 1 . . . A 43 PRO HG2 . 19486 1 438 . 1 1 43 43 PRO HG3 H 1 2.219 0.004 . 1 . . . A 43 PRO HG3 . 19486 1 439 . 1 1 43 43 PRO HD2 H 1 4.303 0.004 . 1 . . . A 43 PRO HD2 . 19486 1 440 . 1 1 43 43 PRO HD3 H 1 3.753 0.005 . 1 . . . A 43 PRO HD3 . 19486 1 441 . 1 1 43 43 PRO C C 13 174.319 0.000 . 1 . . . A 43 PRO C . 19486 1 442 . 1 1 43 43 PRO CA C 13 63.666 0.068 . 1 . . . A 43 PRO CA . 19486 1 443 . 1 1 43 43 PRO CB C 13 32.803 0.082 . 1 . . . A 43 PRO CB . 19486 1 444 . 1 1 43 43 PRO CG C 13 26.904 0.005 . 1 . . . A 43 PRO CG . 19486 1 445 . 1 1 43 43 PRO CD C 13 51.084 0.093 . 1 . . . A 43 PRO CD . 19486 1 446 . 1 1 44 44 SER H H 1 7.246 0.013 . 1 . . . A 44 SER H . 19486 1 447 . 1 1 44 44 SER HA H 1 4.601 0.006 . 1 . . . A 44 SER HA . 19486 1 448 . 1 1 44 44 SER HB2 H 1 4.131 0.008 . 2 . . . A 44 SER HB2 . 19486 1 449 . 1 1 44 44 SER HB3 H 1 3.933 0.004 . 2 . . . A 44 SER HB3 . 19486 1 450 . 1 1 44 44 SER C C 13 166.956 0.000 . 1 . . . A 44 SER C . 19486 1 451 . 1 1 44 44 SER CA C 13 55.700 0.032 . 1 . . . A 44 SER CA . 19486 1 452 . 1 1 44 44 SER CB C 13 67.018 0.093 . 1 . . . A 44 SER CB . 19486 1 453 . 1 1 44 44 SER N N 15 110.500 0.030 . 1 . . . A 44 SER N . 19486 1 454 . 1 1 45 45 LEU H H 1 8.272 0.011 . 1 . . . A 45 LEU H . 19486 1 455 . 1 1 45 45 LEU HA H 1 3.505 0.006 . 1 . . . A 45 LEU HA . 19486 1 456 . 1 1 45 45 LEU HB2 H 1 1.490 0.007 . 2 . . . A 45 LEU HB2 . 19486 1 457 . 1 1 45 45 LEU HB3 H 1 1.241 0.009 . 2 . . . A 45 LEU HB3 . 19486 1 458 . 1 1 45 45 LEU HG H 1 1.262 0.003 . 1 . . . A 45 LEU HG . 19486 1 459 . 1 1 45 45 LEU HD11 H 1 0.810 0.007 . 2 . . . A 45 LEU HD11 . 19486 1 460 . 1 1 45 45 LEU HD12 H 1 0.810 0.007 . 2 . . . A 45 LEU HD12 . 19486 1 461 . 1 1 45 45 LEU HD13 H 1 0.810 0.007 . 2 . . . A 45 LEU HD13 . 19486 1 462 . 1 1 45 45 LEU HD21 H 1 0.879 0.003 . 2 . . . A 45 LEU HD21 . 19486 1 463 . 1 1 45 45 LEU HD22 H 1 0.879 0.003 . 2 . . . A 45 LEU HD22 . 19486 1 464 . 1 1 45 45 LEU HD23 H 1 0.879 0.003 . 2 . . . A 45 LEU HD23 . 19486 1 465 . 1 1 45 45 LEU C C 13 181.968 0.000 . 1 . . . A 45 LEU C . 19486 1 466 . 1 1 45 45 LEU CA C 13 57.272 0.057 . 1 . . . A 45 LEU CA . 19486 1 467 . 1 1 45 45 LEU CB C 13 41.177 0.061 . 1 . . . A 45 LEU CB . 19486 1 468 . 1 1 45 45 LEU CG C 13 27.051 0.067 . 1 . . . A 45 LEU CG . 19486 1 469 . 1 1 45 45 LEU CD1 C 13 25.088 0.127 . 1 . . . A 45 LEU CD1 . 19486 1 470 . 1 1 45 45 LEU CD2 C 13 23.408 0.055 . 1 . . . A 45 LEU CD2 . 19486 1 471 . 1 1 45 45 LEU N N 15 122.780 0.033 . 1 . . . A 45 LEU N . 19486 1 472 . 1 1 46 46 LEU H H 1 8.289 0.011 . 1 . . . A 46 LEU H . 19486 1 473 . 1 1 46 46 LEU HA H 1 4.034 0.003 . 1 . . . A 46 LEU HA . 19486 1 474 . 1 1 46 46 LEU HB2 H 1 1.606 0.004 . 2 . . . A 46 LEU HB2 . 19486 1 475 . 1 1 46 46 LEU HB3 H 1 1.552 0.003 . 2 . . . A 46 LEU HB3 . 19486 1 476 . 1 1 46 46 LEU HG H 1 1.506 0.004 . 1 . . . A 46 LEU HG . 19486 1 477 . 1 1 46 46 LEU HD11 H 1 0.831 0.004 . 2 . . . A 46 LEU HD11 . 19486 1 478 . 1 1 46 46 LEU HD12 H 1 0.831 0.004 . 2 . . . A 46 LEU HD12 . 19486 1 479 . 1 1 46 46 LEU HD13 H 1 0.831 0.004 . 2 . . . A 46 LEU HD13 . 19486 1 480 . 1 1 46 46 LEU HD21 H 1 0.869 0.005 . 2 . . . A 46 LEU HD21 . 19486 1 481 . 1 1 46 46 LEU HD22 H 1 0.869 0.005 . 2 . . . A 46 LEU HD22 . 19486 1 482 . 1 1 46 46 LEU HD23 H 1 0.869 0.005 . 2 . . . A 46 LEU HD23 . 19486 1 483 . 1 1 46 46 LEU C C 13 180.359 0.000 . 1 . . . A 46 LEU C . 19486 1 484 . 1 1 46 46 LEU CA C 13 58.636 0.104 . 1 . . . A 46 LEU CA . 19486 1 485 . 1 1 46 46 LEU CB C 13 42.115 0.096 . 1 . . . A 46 LEU CB . 19486 1 486 . 1 1 46 46 LEU CG C 13 27.165 0.082 . 1 . . . A 46 LEU CG . 19486 1 487 . 1 1 46 46 LEU CD1 C 13 24.891 0.047 . 1 . . . A 46 LEU CD1 . 19486 1 488 . 1 1 46 46 LEU CD2 C 13 23.951 0.035 . 1 . . . A 46 LEU CD2 . 19486 1 489 . 1 1 46 46 LEU N N 15 121.552 0.033 . 1 . . . A 46 LEU N . 19486 1 490 . 1 1 47 47 THR H H 1 7.456 0.007 . 1 . . . A 47 THR H . 19486 1 491 . 1 1 47 47 THR HA H 1 3.980 0.014 . 1 . . . A 47 THR HA . 19486 1 492 . 1 1 47 47 THR HB H 1 4.278 0.001 . 1 . . . A 47 THR HB . 19486 1 493 . 1 1 47 47 THR HG21 H 1 1.323 0.002 . 1 . . . A 47 THR HG21 . 19486 1 494 . 1 1 47 47 THR HG22 H 1 1.323 0.002 . 1 . . . A 47 THR HG22 . 19486 1 495 . 1 1 47 47 THR HG23 H 1 1.323 0.002 . 1 . . . A 47 THR HG23 . 19486 1 496 . 1 1 47 47 THR C C 13 179.649 0.000 . 1 . . . A 47 THR C . 19486 1 497 . 1 1 47 47 THR CA C 13 65.057 0.071 . 1 . . . A 47 THR CA . 19486 1 498 . 1 1 47 47 THR CB C 13 69.160 0.151 . 1 . . . A 47 THR CB . 19486 1 499 . 1 1 47 47 THR CG2 C 13 23.766 0.098 . 1 . . . A 47 THR CG2 . 19486 1 500 . 1 1 47 47 THR N N 15 109.081 0.020 . 1 . . . A 47 THR N . 19486 1 501 . 1 1 48 48 LEU H H 1 7.582 0.006 . 1 . . . A 48 LEU H . 19486 1 502 . 1 1 48 48 LEU HA H 1 3.269 0.007 . 1 . . . A 48 LEU HA . 19486 1 503 . 1 1 48 48 LEU HB2 H 1 1.407 0.009 . 1 . . . A 48 LEU HB2 . 19486 1 504 . 1 1 48 48 LEU HB3 H 1 1.988 0.005 . 1 . . . A 48 LEU HB3 . 19486 1 505 . 1 1 48 48 LEU HG H 1 1.479 0.006 . 1 . . . A 48 LEU HG . 19486 1 506 . 1 1 48 48 LEU HD11 H 1 1.029 0.015 . 1 . . . A 48 LEU HD11 . 19486 1 507 . 1 1 48 48 LEU HD12 H 1 1.029 0.015 . 1 . . . A 48 LEU HD12 . 19486 1 508 . 1 1 48 48 LEU HD13 H 1 1.029 0.015 . 1 . . . A 48 LEU HD13 . 19486 1 509 . 1 1 48 48 LEU HD21 H 1 0.959 0.014 . 1 . . . A 48 LEU HD21 . 19486 1 510 . 1 1 48 48 LEU HD22 H 1 0.959 0.014 . 1 . . . A 48 LEU HD22 . 19486 1 511 . 1 1 48 48 LEU HD23 H 1 0.959 0.014 . 1 . . . A 48 LEU HD23 . 19486 1 512 . 1 1 48 48 LEU C C 13 178.335 0.000 . 1 . . . A 48 LEU C . 19486 1 513 . 1 1 48 48 LEU CA C 13 58.381 0.126 . 1 . . . A 48 LEU CA . 19486 1 514 . 1 1 48 48 LEU CB C 13 40.867 0.073 . 1 . . . A 48 LEU CB . 19486 1 515 . 1 1 48 48 LEU CG C 13 27.883 0.061 . 1 . . . A 48 LEU CG . 19486 1 516 . 1 1 48 48 LEU CD1 C 13 26.633 0.094 . 1 . . . A 48 LEU CD1 . 19486 1 517 . 1 1 48 48 LEU CD2 C 13 23.107 0.076 . 1 . . . A 48 LEU CD2 . 19486 1 518 . 1 1 48 48 LEU N N 15 124.194 0.032 . 1 . . . A 48 LEU N . 19486 1 519 . 1 1 49 49 THR H H 1 8.558 0.009 . 1 . . . A 49 THR H . 19486 1 520 . 1 1 49 49 THR HA H 1 3.645 0.008 . 1 . . . A 49 THR HA . 19486 1 521 . 1 1 49 49 THR HB H 1 4.324 0.006 . 1 . . . A 49 THR HB . 19486 1 522 . 1 1 49 49 THR HG21 H 1 1.191 0.004 . 1 . . . A 49 THR HG21 . 19486 1 523 . 1 1 49 49 THR HG22 H 1 1.191 0.004 . 1 . . . A 49 THR HG22 . 19486 1 524 . 1 1 49 49 THR HG23 H 1 1.191 0.004 . 1 . . . A 49 THR HG23 . 19486 1 525 . 1 1 49 49 THR C C 13 175.471 0.000 . 1 . . . A 49 THR C . 19486 1 526 . 1 1 49 49 THR CA C 13 67.720 0.109 . 1 . . . A 49 THR CA . 19486 1 527 . 1 1 49 49 THR CB C 13 68.791 0.160 . 1 . . . A 49 THR CB . 19486 1 528 . 1 1 49 49 THR CG2 C 13 21.163 0.069 . 1 . . . A 49 THR CG2 . 19486 1 529 . 1 1 49 49 THR N N 15 117.072 0.022 . 1 . . . A 49 THR N . 19486 1 530 . 1 1 50 50 GLU H H 1 7.966 0.008 . 1 . . . A 50 GLU H . 19486 1 531 . 1 1 50 50 GLU HA H 1 3.929 0.002 . 1 . . . A 50 GLU HA . 19486 1 532 . 1 1 50 50 GLU HB2 H 1 1.925 0.007 . 1 . . . A 50 GLU HB2 . 19486 1 533 . 1 1 50 50 GLU HB3 H 1 1.925 0.007 . 1 . . . A 50 GLU HB3 . 19486 1 534 . 1 1 50 50 GLU HG2 H 1 2.409 0.007 . 2 . . . A 50 GLU HG2 . 19486 1 535 . 1 1 50 50 GLU HG3 H 1 2.132 0.014 . 2 . . . A 50 GLU HG3 . 19486 1 536 . 1 1 50 50 GLU C C 13 179.081 0.000 . 1 . . . A 50 GLU C . 19486 1 537 . 1 1 50 50 GLU CA C 13 59.130 0.133 . 1 . . . A 50 GLU CA . 19486 1 538 . 1 1 50 50 GLU CB C 13 29.684 0.032 . 1 . . . A 50 GLU CB . 19486 1 539 . 1 1 50 50 GLU CG C 13 36.633 0.068 . 1 . . . A 50 GLU CG . 19486 1 540 . 1 1 50 50 GLU N N 15 120.004 0.024 . 1 . . . A 50 GLU N . 19486 1 541 . 1 1 51 51 HIS H H 1 7.377 0.007 . 1 . . . A 51 HIS H . 19486 1 542 . 1 1 51 51 HIS HA H 1 4.249 0.008 . 1 . . . A 51 HIS HA . 19486 1 543 . 1 1 51 51 HIS HB2 H 1 2.613 0.012 . 1 . . . A 51 HIS HB2 . 19486 1 544 . 1 1 51 51 HIS HB3 H 1 2.866 0.005 . 1 . . . A 51 HIS HB3 . 19486 1 545 . 1 1 51 51 HIS C C 13 178.240 0.000 . 1 . . . A 51 HIS C . 19486 1 546 . 1 1 51 51 HIS CA C 13 58.486 0.071 . 1 . . . A 51 HIS CA . 19486 1 547 . 1 1 51 51 HIS CB C 13 28.064 0.036 . 1 . . . A 51 HIS CB . 19486 1 548 . 1 1 51 51 HIS N N 15 117.288 0.020 . 1 . . . A 51 HIS N . 19486 1 549 . 1 1 52 52 LYS H H 1 8.572 0.006 . 1 . . . A 52 LYS H . 19486 1 550 . 1 1 52 52 LYS HA H 1 3.678 0.005 . 1 . . . A 52 LYS HA . 19486 1 551 . 1 1 52 52 LYS HB2 H 1 1.994 0.008 . 1 . . . A 52 LYS HB2 . 19486 1 552 . 1 1 52 52 LYS HB3 H 1 1.994 0.008 . 1 . . . A 52 LYS HB3 . 19486 1 553 . 1 1 52 52 LYS HG2 H 1 1.852 0.018 . 2 . . . A 52 LYS HG2 . 19486 1 554 . 1 1 52 52 LYS HG3 H 1 1.791 0.020 . 2 . . . A 52 LYS HG3 . 19486 1 555 . 1 1 52 52 LYS HD2 H 1 1.763 0.019 . 1 . . . A 52 LYS HD2 . 19486 1 556 . 1 1 52 52 LYS HD3 H 1 1.763 0.019 . 1 . . . A 52 LYS HD3 . 19486 1 557 . 1 1 52 52 LYS HE2 H 1 3.004 0.001 . 2 . . . A 52 LYS HE2 . 19486 1 558 . 1 1 52 52 LYS HE3 H 1 2.966 0.001 . 2 . . . A 52 LYS HE3 . 19486 1 559 . 1 1 52 52 LYS C C 13 178.361 0.000 . 1 . . . A 52 LYS C . 19486 1 560 . 1 1 52 52 LYS CA C 13 60.653 0.132 . 1 . . . A 52 LYS CA . 19486 1 561 . 1 1 52 52 LYS CB C 13 32.460 0.041 . 1 . . . A 52 LYS CB . 19486 1 562 . 1 1 52 52 LYS CG C 13 25.932 0.061 . 1 . . . A 52 LYS CG . 19486 1 563 . 1 1 52 52 LYS CD C 13 29.939 0.041 . 1 . . . A 52 LYS CD . 19486 1 564 . 1 1 52 52 LYS CE C 13 41.862 0.024 . 1 . . . A 52 LYS CE . 19486 1 565 . 1 1 52 52 LYS N N 15 120.729 0.026 . 1 . . . A 52 LYS N . 19486 1 566 . 1 1 53 53 VAL H H 1 6.940 0.006 . 1 . . . A 53 VAL H . 19486 1 567 . 1 1 53 53 VAL HA H 1 4.099 0.006 . 1 . . . A 53 VAL HA . 19486 1 568 . 1 1 53 53 VAL HB H 1 2.292 0.008 . 1 . . . A 53 VAL HB . 19486 1 569 . 1 1 53 53 VAL HG11 H 1 0.992 0.006 . 1 . . . A 53 VAL HG11 . 19486 1 570 . 1 1 53 53 VAL HG12 H 1 0.992 0.006 . 1 . . . A 53 VAL HG12 . 19486 1 571 . 1 1 53 53 VAL HG13 H 1 0.992 0.006 . 1 . . . A 53 VAL HG13 . 19486 1 572 . 1 1 53 53 VAL HG21 H 1 0.974 0.006 . 1 . . . A 53 VAL HG21 . 19486 1 573 . 1 1 53 53 VAL HG22 H 1 0.974 0.006 . 1 . . . A 53 VAL HG22 . 19486 1 574 . 1 1 53 53 VAL HG23 H 1 0.974 0.006 . 1 . . . A 53 VAL HG23 . 19486 1 575 . 1 1 53 53 VAL C C 13 175.078 0.000 . 1 . . . A 53 VAL C . 19486 1 576 . 1 1 53 53 VAL CA C 13 63.440 0.072 . 1 . . . A 53 VAL CA . 19486 1 577 . 1 1 53 53 VAL CB C 13 31.387 0.051 . 1 . . . A 53 VAL CB . 19486 1 578 . 1 1 53 53 VAL CG1 C 13 20.994 0.051 . 1 . . . A 53 VAL CG1 . 19486 1 579 . 1 1 53 53 VAL CG2 C 13 20.019 0.046 . 1 . . . A 53 VAL CG2 . 19486 1 580 . 1 1 53 53 VAL N N 15 112.220 0.030 . 1 . . . A 53 VAL N . 19486 1 581 . 1 1 54 54 THR H H 1 7.581 0.006 . 1 . . . A 54 THR H . 19486 1 582 . 1 1 54 54 THR HA H 1 4.135 0.020 . 1 . . . A 54 THR HA . 19486 1 583 . 1 1 54 54 THR HB H 1 4.096 0.009 . 1 . . . A 54 THR HB . 19486 1 584 . 1 1 54 54 THR HG21 H 1 1.125 0.007 . 1 . . . A 54 THR HG21 . 19486 1 585 . 1 1 54 54 THR HG22 H 1 1.125 0.007 . 1 . . . A 54 THR HG22 . 19486 1 586 . 1 1 54 54 THR HG23 H 1 1.125 0.007 . 1 . . . A 54 THR HG23 . 19486 1 587 . 1 1 54 54 THR C C 13 171.847 0.000 . 1 . . . A 54 THR C . 19486 1 588 . 1 1 54 54 THR CA C 13 63.056 0.144 . 1 . . . A 54 THR CA . 19486 1 589 . 1 1 54 54 THR CB C 13 69.595 0.132 . 1 . . . A 54 THR CB . 19486 1 590 . 1 1 54 54 THR CG2 C 13 21.073 0.110 . 1 . . . A 54 THR CG2 . 19486 1 591 . 1 1 54 54 THR N N 15 110.466 0.031 . 1 . . . A 54 THR N . 19486 1 592 . 1 1 55 55 HIS H H 1 6.960 0.003 . 1 . . . A 55 HIS H . 19486 1 593 . 1 1 55 55 HIS HA H 1 4.497 0.002 . 1 . . . A 55 HIS HA . 19486 1 594 . 1 1 55 55 HIS HB2 H 1 3.014 0.003 . 2 . . . A 55 HIS HB2 . 19486 1 595 . 1 1 55 55 HIS HB3 H 1 3.201 0.005 . 2 . . . A 55 HIS HB3 . 19486 1 596 . 1 1 55 55 HIS CA C 13 57.736 0.069 . 1 . . . A 55 HIS CA . 19486 1 597 . 1 1 55 55 HIS CB C 13 29.907 0.058 . 1 . . . A 55 HIS CB . 19486 1 598 . 1 1 55 55 HIS N N 15 124.770 0.027 . 1 . . . A 55 HIS N . 19486 1 stop_ save_