data_17344 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17344 _Entry.Title ; Solution structure of CHD4-PHD2 in complex with H3K9me3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-12-02 _Entry.Accession_date 2010-12-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Robyn Mansfield . E. . 17344 2 Ann Kwan . H. . 17344 3 Joel Mackay . P. . 17344 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17344 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CHD4 . 17344 H3K9me3 . 17344 Mi2b . 17344 PHD2 . 17344 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17344 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 248 17344 '15N chemical shifts' 61 17344 '1H chemical shifts' 484 17344 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-04-08 2010-12-03 update BMRB 'update entry citation' 17344 1 . . 2011-02-01 2010-12-03 original author 'original release' 17344 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L75 'BMRB Entry Tracking System' 17344 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17344 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21278251 _Citation.Full_citation . _Citation.Title 'Plant Homeodomain (PHD) Fingers of CHD4 Are Histone H3-binding Modules with Preference for Unmodified H3K4 and Methylated H3K9.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 13 _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 11779 _Citation.Page_last 11791 _Citation.Year 2011 _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 Robyn Mansfield . E. . 17344 1 2 Catherine Musselman . A. . 17344 1 3 Ann Kwan . H. . 17344 1 4 Samuel Oliver . S. . 17344 1 5 Adam Garske . L. . 17344 1 6 Foteini Davrazou . . . 17344 1 7 John Denu . M. . 17344 1 8 Tatiana Kutateladze . G. . 17344 1 9 Joel Mackay . P. . 17344 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CHD4 17344 1 H3 17344 1 histone 17344 1 PHD 17344 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17344 _Assembly.ID 1 _Assembly.Name 'CHD4-PHD2/H3K9me3 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CHD4-PHD2 1 $CHD4-PHD2 A . yes native no no . . . 17344 1 2 H3K9me3 2 $H3K9me3 B . yes native no no . . . 17344 1 3 'ZINC ION_1' 3 $ZN C . no native no no . . . 17344 1 4 'ZINC ION_2' 3 $ZN D . no native no no . . . 17344 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 'C1B construct' 1 CYS 12 12 SG . 3 'ZINC ION_1' 3 ZN 1 1 ZN . 'C1B construct' 93 CYS SG . 'ZINC ION_1' 1 ZN ZN 17344 1 2 coordination single . 1 'C1B construct' 1 CYS 15 15 SG . 3 'ZINC ION_1' 3 ZN 1 1 ZN . 'C1B construct' 96 CYS SG . 'ZINC ION_1' 1 ZN ZN 17344 1 3 coordination single . 1 'C1B construct' 1 HIS 32 32 ND1 . 3 'ZINC ION_1' 3 ZN 1 1 ZN . 'C1B construct' 113 HIS ND1 . 'ZINC ION_1' 1 ZN ZN 17344 1 4 coordination single . 1 'C1B construct' 1 CYS 35 35 SG . 3 'ZINC ION_1' 3 ZN 1 1 ZN . 'C1B construct' 116 CYS SG . 'ZINC ION_1' 1 ZN ZN 17344 1 5 coordination single . 1 'C1B construct' 1 CYS 24 24 SG . 4 'ZINC ION_2' 3 ZN 1 1 ZN . 'C1B construct' 105 CYS SG . 'ZINC ION_2' 1 ZN ZN 17344 1 6 coordination single . 1 'C1B construct' 1 CYS 27 27 SG . 4 'ZINC ION_2' 3 ZN 1 1 ZN . 'C1B construct' 108 CYS SG . 'ZINC ION_2' 1 ZN ZN 17344 1 7 coordination single . 1 'C1B construct' 1 CYS 50 50 SG . 4 'ZINC ION_2' 3 ZN 1 1 ZN . 'C1B construct' 131 CYS SG . 'ZINC ION_2' 1 ZN ZN 17344 1 8 coordination single . 1 'C1B construct' 1 CYS 53 53 SG . 4 'ZINC ION_2' 3 ZN 1 1 ZN . 'C1B construct' 134 CYS SG . 'ZINC ION_2' 1 ZN ZN 17344 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CHD4-PHD2 _Entity.Sf_category entity _Entity.Sf_framecode CHD4-PHD2 _Entity.Entry_ID 17344 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CHD4-PHD2 _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 ; GPLGSDHHMEFCRVCKDGGE LLCCDTCPSSYHIHCLNPPL PEIPNGEWLCPRCTCPALKG K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Nunmbering is 359 less than the CHD4 protein sequence found in Swissprot.' _Entity.Polymer_author_seq_details 'Non-native N-terminal GPLGS due to cleavage of expression 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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment PHD2 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1MM2 . "Solution Structure Of The 2nd Phd Domain From Mi2b" . . . . . 100.00 61 100.00 100.00 4.06e-35 . . . . 17344 1 2 no PDB 2L75 . "Solution Structure Of Chd4-Phd2 In Complex With H3k9me3" . . . . . 100.00 61 100.00 100.00 4.06e-35 . . . . 17344 1 3 no DBJ BAE32198 . "unnamed protein product [Mus musculus]" . . . . . 93.44 895 98.25 98.25 2.37e-31 . . . . 17344 1 4 no REF XP_012406166 . "PREDICTED: LOW QUALITY PROTEIN: chromodomain-helicase-DNA-binding protein 4 [Sarcophilus harrisii]" . . . . . 91.80 1832 98.21 100.00 3.44e-37 . . . . 17344 1 5 no REF XP_013226542 . "PREDICTED: LOW QUALITY PROTEIN: chromodomain-helicase-DNA-binding protein 5, partial [Columba livia]" . . . . . 77.05 1877 97.87 100.00 2.49e-29 . . . . 17344 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 82 GLY . 17344 1 2 83 PRO . 17344 1 3 84 LEU . 17344 1 4 85 GLY . 17344 1 5 86 SER . 17344 1 6 87 ASP . 17344 1 7 88 HIS . 17344 1 8 89 HIS . 17344 1 9 90 MET . 17344 1 10 91 GLU . 17344 1 11 92 PHE . 17344 1 12 93 CYS . 17344 1 13 94 ARG . 17344 1 14 95 VAL . 17344 1 15 96 CYS . 17344 1 16 97 LYS . 17344 1 17 98 ASP . 17344 1 18 99 GLY . 17344 1 19 100 GLY . 17344 1 20 101 GLU . 17344 1 21 102 LEU . 17344 1 22 103 LEU . 17344 1 23 104 CYS . 17344 1 24 105 CYS . 17344 1 25 106 ASP . 17344 1 26 107 THR . 17344 1 27 108 CYS . 17344 1 28 109 PRO . 17344 1 29 110 SER . 17344 1 30 111 SER . 17344 1 31 112 TYR . 17344 1 32 113 HIS . 17344 1 33 114 ILE . 17344 1 34 115 HIS . 17344 1 35 116 CYS . 17344 1 36 117 LEU . 17344 1 37 118 ASN . 17344 1 38 119 PRO . 17344 1 39 120 PRO . 17344 1 40 121 LEU . 17344 1 41 122 PRO . 17344 1 42 123 GLU . 17344 1 43 124 ILE . 17344 1 44 125 PRO . 17344 1 45 126 ASN . 17344 1 46 127 GLY . 17344 1 47 128 GLU . 17344 1 48 129 TRP . 17344 1 49 130 LEU . 17344 1 50 131 CYS . 17344 1 51 132 PRO . 17344 1 52 133 ARG . 17344 1 53 134 CYS . 17344 1 54 135 THR . 17344 1 55 136 CYS . 17344 1 56 137 PRO . 17344 1 57 138 ALA . 17344 1 58 139 LEU . 17344 1 59 140 LYS . 17344 1 60 141 GLY . 17344 1 61 142 LYS . 17344 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17344 1 . PRO 2 2 17344 1 . LEU 3 3 17344 1 . GLY 4 4 17344 1 . SER 5 5 17344 1 . ASP 6 6 17344 1 . HIS 7 7 17344 1 . HIS 8 8 17344 1 . MET 9 9 17344 1 . GLU 10 10 17344 1 . PHE 11 11 17344 1 . CYS 12 12 17344 1 . ARG 13 13 17344 1 . VAL 14 14 17344 1 . CYS 15 15 17344 1 . LYS 16 16 17344 1 . ASP 17 17 17344 1 . GLY 18 18 17344 1 . GLY 19 19 17344 1 . GLU 20 20 17344 1 . LEU 21 21 17344 1 . LEU 22 22 17344 1 . CYS 23 23 17344 1 . CYS 24 24 17344 1 . ASP 25 25 17344 1 . THR 26 26 17344 1 . CYS 27 27 17344 1 . PRO 28 28 17344 1 . SER 29 29 17344 1 . SER 30 30 17344 1 . TYR 31 31 17344 1 . HIS 32 32 17344 1 . ILE 33 33 17344 1 . HIS 34 34 17344 1 . CYS 35 35 17344 1 . LEU 36 36 17344 1 . ASN 37 37 17344 1 . PRO 38 38 17344 1 . PRO 39 39 17344 1 . LEU 40 40 17344 1 . PRO 41 41 17344 1 . GLU 42 42 17344 1 . ILE 43 43 17344 1 . PRO 44 44 17344 1 . ASN 45 45 17344 1 . GLY 46 46 17344 1 . GLU 47 47 17344 1 . TRP 48 48 17344 1 . LEU 49 49 17344 1 . CYS 50 50 17344 1 . PRO 51 51 17344 1 . ARG 52 52 17344 1 . CYS 53 53 17344 1 . THR 54 54 17344 1 . CYS 55 55 17344 1 . PRO 56 56 17344 1 . ALA 57 57 17344 1 . LEU 58 58 17344 1 . LYS 59 59 17344 1 . GLY 60 60 17344 1 . LYS 61 61 17344 1 stop_ save_ save_H3K9me3 _Entity.Sf_category entity _Entity.Sf_framecode H3K9me3 _Entity.Entry_ID 17344 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name H3K9me3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ARTKQTARXSTGGY _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Numbering for H3 in pdb and bmrb files starts at A144 (instead of A1).' _Entity.Polymer_author_seq_details 'C-terminal Tyr is not part of native H3 sequence, but added for concentration determination by A280.' _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . . SWS P68431 . H3.1 . . . . . . . . . . . . . . 17344 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 1 144 ALA . 17344 2 2 145 ARG . 17344 2 3 146 THR . 17344 2 4 147 LYS . 17344 2 5 148 GLN . 17344 2 6 149 THR . 17344 2 7 150 ALA . 17344 2 8 151 ARG . 17344 2 9 152 M3L . 17344 2 10 153 SER . 17344 2 11 154 THR . 17344 2 12 155 GLY . 17344 2 13 156 GLY . 17344 2 14 157 TYR . 17344 2 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 . ALA 1 1 17344 2 . ARG 2 2 17344 2 . THR 3 3 17344 2 . LYS 4 4 17344 2 . GLN 5 5 17344 2 . THR 6 6 17344 2 . ALA 7 7 17344 2 . ARG 8 8 17344 2 . M3L 9 9 17344 2 . SER 10 10 17344 2 . THR 11 11 17344 2 . GLY 12 12 17344 2 . GLY 13 13 17344 2 . TYR 14 14 17344 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17344 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 17344 3 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 17344 _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 $CHD4-PHD2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17344 1 2 2 $H3K9me3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17344 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 17344 _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 $CHD4-PHD2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-2TE . . . 'A modified version of pGEX-2T containing a HRV protease cleavage site.' . . 17344 1 2 2 $H3K9me3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17344 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_M3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M3L _Chem_comp.Entry_ID 17344 _Chem_comp.ID M3L _Chem_comp.Provenance . _Chem_comp.Name N-TRIMETHYLLYSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code M3L _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code M3L _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H21 N2 O2' _Chem_comp.Formula_weight 189.275 _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 1IRV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:04:00 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C[N+](C)(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17344 M3L C[N+](C)(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17344 M3L C[N+](C)(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17344 M3L C[N+](C)(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 17344 M3L InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1 InChI InChI 1.02b 17344 M3L MXNRLFUSFKVQSK-BYHWLUTBDQ InChIKey InChI 1.02b 17344 M3L O=C(O)C(N)CCCC[N+](C)(C)C SMILES ACDLabs 10.04 17344 M3L 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 [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17344 M3L N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 17344 M3L stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . . . . . . . -3.379 . 10.187 . 13.922 . 3.798 0.327 0.065 . . 17344 M3L CA . CA . . C . . S 0 . . . . . . . . . . -3.102 . 11.614 . 14.365 . 2.588 -0.365 -0.509 . . 17344 M3L CB . CB . . C . . N 0 . . . . . . . . . . -4.189 . 12.119 . 15.335 . 1.322 0.202 0.136 . . 17344 M3L CD . CD . . C . . N 0 . . . . . . . . . . -4.441 . 13.558 . 17.321 . -1.176 0.157 0.110 . . 17344 M3L CE . CE . . C . . N 0 . . . . . . . . . . -3.694 . 14.657 . 18.071 . -2.408 -0.455 -0.560 . . 17344 M3L CG . CG . . C . . N 0 . . . . . . . . . . -3.880 . 13.549 . 15.831 . 0.090 -0.410 -0.535 . . 17344 M3L CM1 . CM1 . . C . . N 0 . . . . . . . . . . -4.397 . 14.369 . 20.286 . -3.648 1.549 -0.111 . . 17344 M3L CM2 . CM2 . . C . . N 0 . . . . . . . . . . -4.155 . 16.639 . 19.590 . -3.632 -0.237 1.491 . . 17344 M3L CM3 . CM3 . . C . . N 0 . . . . . . . . . . -5.970 . 15.303 . 18.583 . -4.806 -0.498 -0.585 . . 17344 M3L H . H . . H . . N 0 . . . . . . . . . . -2.094 . 12.204 . 12.614 . 2.704 -1.910 0.766 . . 17344 M3L H2 . H2 . . H . . N 0 . . . . . . . . . . -2.573 . 13.463 . 13.613 . 1.802 -2.211 -0.544 . . 17344 M3L HA . HA . . H . . N 0 . . . . . . . . . . -2.146 . 11.591 . 14.939 . 2.553 -0.200 -1.586 . . 17344 M3L HB2 . HB2 . . H . . N 0 . . . . . . . . . . -5.204 . 12.054 . 14.880 . 1.304 1.285 0.010 . . 17344 M3L HB3 . HB3 . . H . . N 0 . . . . . . . . . . -4.337 . 11.414 . 16.186 . 1.315 -0.040 1.198 . . 17344 M3L HD2 . HD2 . . H . . N 0 . . . . . . . . . . -5.549 . 13.668 . 17.371 . -1.194 1.240 -0.016 . . 17344 M3L HD3 . HD3 . . H . . N 0 . . . . . . . . . . -4.374 . 12.563 . 17.820 . -1.182 -0.085 1.173 . . 17344 M3L HE2 . HE2 . . H . . N 0 . . . . . . . . . . -2.739 . 14.282 . 18.507 . -2.389 -1.537 -0.435 . . 17344 M3L HE3 . HE3 . . H . . N 0 . . . . . . . . . . -3.272 . 15.418 . 17.374 . -2.401 -0.212 -1.623 . . 17344 M3L HG2 . HG2 . . H . . N 0 . . . . . . . . . . -2.809 . 13.847 . 15.739 . 0.109 -1.492 -0.409 . . 17344 M3L HG3 . HG3 . . H . . N 0 . . . . . . . . . . -4.284 . 14.359 . 15.181 . 0.097 -0.167 -1.598 . . 17344 M3L HM11 . HM11 . . H . . N 0 . . . . . . . . . . -5.050 . 14.834 . 21.060 . -2.771 1.985 0.367 . . 17344 M3L HM12 . HM12 . . H . . N 0 . . . . . . . . . . -4.612 . 13.295 . 20.077 . -3.641 1.791 -1.173 . . 17344 M3L HM13 . HM13 . . H . . N 0 . . . . . . . . . . -3.339 . 14.210 . 20.601 . -4.550 1.953 0.349 . . 17344 M3L HM21 . HM21 . . H . . N 0 . . . . . . . . . . -4.808 . 17.104 . 20.364 . -4.534 0.167 1.950 . . 17344 M3L HM22 . HM22 . . H . . N 0 . . . . . . . . . . -3.101 . 16.605 . 19.953 . -3.614 -1.320 1.616 . . 17344 M3L HM23 . HM23 . . H . . N 0 . . . . . . . . . . -4.045 . 17.329 . 18.721 . -2.755 0.199 1.968 . . 17344 M3L HM31 . HM31 . . H . . N 0 . . . . . . . . . . -6.623 . 15.768 . 19.357 . -4.799 -0.255 -1.648 . . 17344 M3L HM32 . HM32 . . H . . N 0 . . . . . . . . . . -6.049 . 15.806 . 17.591 . -4.788 -1.581 -0.459 . . 17344 M3L HM33 . HM33 . . H . . N 0 . . . . . . . . . . -6.326 . 14.295 . 18.266 . -5.708 -0.094 -0.126 . . 17344 M3L HXT . HXT . . H . . N 0 . . . . . . . . . . -3.940 . 9.184 . 12.428 . 4.929 1.985 -0.016 . . 17344 M3L N . N . . N . . N 0 . . . . . . . . . . -2.814 . 12.539 . 13.256 . 2.673 -1.806 -0.237 . . 17344 M3L NZ . NZ . . N . . N 1 . . . . . . . . . . -4.572 . 15.283 . 19.112 . -3.623 0.090 0.059 . . 17344 M3L O . O . . O . . N 0 . . . . . . . . . . -3.248 . 9.276 . 14.755 . 4.447 -0.211 0.930 . . 17344 M3L OXT . OXT . . O . . N 0 . . . . . . . . . . -3.767 . 10.077 . 12.705 . 4.153 1.541 -0.384 . . 17344 M3L stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA . . . . 17344 M3L 2 . SING N H . . . . 17344 M3L 3 . SING N H2 . . . . 17344 M3L 4 . SING CA CB . . . . 17344 M3L 5 . SING CA C . . . . 17344 M3L 6 . SING CA HA . . . . 17344 M3L 7 . SING CB CG . . . . 17344 M3L 8 . SING CB HB2 . . . . 17344 M3L 9 . SING CB HB3 . . . . 17344 M3L 10 . SING CG CD . . . . 17344 M3L 11 . SING CG HG2 . . . . 17344 M3L 12 . SING CG HG3 . . . . 17344 M3L 13 . SING CD CE . . . . 17344 M3L 14 . SING CD HD2 . . . . 17344 M3L 15 . SING CD HD3 . . . . 17344 M3L 16 . SING CE NZ . . . . 17344 M3L 17 . SING CE HE2 . . . . 17344 M3L 18 . SING CE HE3 . . . . 17344 M3L 19 . SING NZ CM1 . . . . 17344 M3L 20 . SING NZ CM2 . . . . 17344 M3L 21 . SING NZ CM3 . . . . 17344 M3L 22 . DOUB C O . . . . 17344 M3L 23 . SING C OXT . . . . 17344 M3L 24 . SING OXT HXT . . . . 17344 M3L 25 . SING CM1 HM11 . . . . 17344 M3L 26 . SING CM1 HM12 . . . . 17344 M3L 27 . SING CM1 HM13 . . . . 17344 M3L 28 . SING CM2 HM21 . . . . 17344 M3L 29 . SING CM2 HM22 . . . . 17344 M3L 30 . SING CM2 HM23 . . . . 17344 M3L 31 . SING CM3 HM31 . . . . 17344 M3L 32 . SING CM3 HM32 . . . . 17344 M3L 33 . SING CM3 HM33 . . . . 17344 M3L stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17344 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 1 13:17:26 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 17344 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 17344 ZN [Zn++] SMILES CACTVS 3.341 17344 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17344 ZN [Zn+2] SMILES ACDLabs 10.04 17344 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17344 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17344 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 17344 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17344 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17344 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled _Sample.Sf_category sample _Sample.Sf_framecode unlabeled _Sample.Entry_ID 17344 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 CHD4-PHD2 'natural abundance' . . 1 $CHD4-PHD2 . . 1 . . mM . . . . 17344 1 2 H3K9me3 'natural abundance' . . 2 $H3K9me3 . . 1 . . mM . . . . 17344 1 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 17344 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17344 1 5 'sodium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 17344 1 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17344 1 7 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17344 1 8 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17344 1 stop_ save_ save_15N13C_H2O _Sample.Sf_category sample _Sample.Sf_framecode 15N13C_H2O _Sample.Entry_ID 17344 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 CHD4-PHD2 '[U-100% 13C; U-100% 15N]' . . 1 $CHD4-PHD2 . . 1 . . mM . . . . 17344 2 2 H3K9me3 'natural abundance' . . 2 $H3K9me3 . . 1.1 . . mM . . . . 17344 2 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 17344 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17344 2 5 'sodium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 17344 2 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17344 2 7 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17344 2 8 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17344 2 stop_ save_ save_15N13C_D2O _Sample.Sf_category sample _Sample.Sf_framecode 15N13C_D2O _Sample.Entry_ID 17344 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CHD4-PHD2 '[U-100% 13C; U-100% 15N]' . . 1 $CHD4-PHD2 . . 1 . . mM . . . . 17344 3 2 H3K9me3 'natural abundance' . . 2 $H3K9me3 . . 1.1 . . mM . . . . 17344 3 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 17344 3 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17344 3 5 'sodium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 17344 3 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17344 3 7 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17344 3 8 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17344 3 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 17344 _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' 15 . mM 17344 1 pH 7 . pH 17344 1 pressure 1 . atm 17344 1 temperature 298 . K 17344 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17344 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17344 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17344 1 processing 17344 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17344 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17344 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17344 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17344 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17344 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17344 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17344 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17344 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Intermolecular distance calibration' 17344 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17344 _Software.ID 5 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17344 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17344 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17344 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17344 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement and validation' 17344 6 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 17344 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17344 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 17344 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 17344 _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 . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $15N13C_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 5 '3D HNCA' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 7 '3D HNHA' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 9 '3D HNCO' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 10 '3D HN(CA)CO' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $15N13C_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 12 '3D CC(CO)NH TOCSY' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 13 '2D-His HSQC' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 14 (HB)CB(CGCD)HD no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 15 (HB)CB(CGCDCE)HE no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 16 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 17 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 18 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 19 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $15N13C_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 20 '15N-13C DHF NOESY' no . . . . . . . . . . 2 $15N13C_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 1 21 '13C-13C DHF NOESY' no . . . . . . . . . . 3 $15N13C_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17344 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 17344 _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 . indirect 0.251449530 . . . . . . . . . 17344 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17344 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17344 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 17344 _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 2 '2D 1H-13C HSQC' . . . 17344 1 5 '3D HNCA' . . . 17344 1 6 '3D CBCA(CO)NH' . . . 17344 1 7 '3D HNHA' . . . 17344 1 8 '3D HBHA(CO)NH' . . . 17344 1 9 '3D HNCO' . . . 17344 1 10 '3D HN(CA)CO' . . . 17344 1 11 '3D HCCH-TOCSY' . . . 17344 1 12 '3D CC(CO)NH TOCSY' . . . 17344 1 13 '2D-His HSQC' . . . 17344 1 14 (HB)CB(CGCD)HD . . . 17344 1 15 (HB)CB(CGCDCE)HE . . . 17344 1 16 '3D 1H-15N NOESY' . . . 17344 1 17 '3D 1H-15N TOCSY' . . . 17344 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 17344 1 2 $SPARKY . . 17344 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.970 0.005 . 2 . . . . 82 G HA2 . 17344 1 2 . 1 1 1 1 GLY HA3 H 1 3.981 0.005 . 2 . . . . 82 G HA3 . 17344 1 3 . 1 1 1 1 GLY CA C 13 43.506 0.000 . 1 . . . . 82 G CA . 17344 1 4 . 1 1 2 2 PRO HA H 1 4.480 0.002 . 1 . . . . 83 P HA . 17344 1 5 . 1 1 2 2 PRO HB2 H 1 2.304 0.006 . 2 . . . . 83 P HB2 . 17344 1 6 . 1 1 2 2 PRO HB3 H 1 1.945 0.002 . 2 . . . . 83 P HB3 . 17344 1 7 . 1 1 2 2 PRO HG2 H 1 1.989 0.018 . 2 . . . . 83 P QG . 17344 1 8 . 1 1 2 2 PRO HG3 H 1 1.989 0.018 . 2 . . . . 83 P QG . 17344 1 9 . 1 1 2 2 PRO HD2 H 1 3.570 0.006 . 2 . . . . 83 P QD . 17344 1 10 . 1 1 2 2 PRO HD3 H 1 3.570 0.006 . 2 . . . . 83 P QD . 17344 1 11 . 1 1 2 2 PRO C C 13 176.981 0.000 . 1 . . . . 83 P C . 17344 1 12 . 1 1 2 2 PRO CA C 13 63.144 0.043 . 1 . . . . 83 P CA . 17344 1 13 . 1 1 2 2 PRO CB C 13 32.339 0.020 . 1 . . . . 83 P CB . 17344 1 14 . 1 1 2 2 PRO CG C 13 27.105 0.048 . 1 . . . . 83 P CG . 17344 1 15 . 1 1 2 2 PRO CD C 13 49.579 0.062 . 1 . . . . 83 P CD . 17344 1 16 . 1 1 3 3 LEU H H 1 8.507 0.005 . 1 . . . . 84 L HN . 17344 1 17 . 1 1 3 3 LEU HA H 1 4.372 0.004 . 1 . . . . 84 L HA . 17344 1 18 . 1 1 3 3 LEU HB2 H 1 1.665 0.003 . 2 . . . . 84 L HB2 . 17344 1 19 . 1 1 3 3 LEU HB3 H 1 1.572 0.004 . 2 . . . . 84 L HB3 . 17344 1 20 . 1 1 3 3 LEU HG H 1 1.642 0.011 . 1 . . . . 84 L HG . 17344 1 21 . 1 1 3 3 LEU HD11 H 1 0.886 0.012 . . . . . . 84 L QD1 . 17344 1 22 . 1 1 3 3 LEU HD12 H 1 0.886 0.012 . . . . . . 84 L QD1 . 17344 1 23 . 1 1 3 3 LEU HD13 H 1 0.886 0.012 . . . . . . 84 L QD1 . 17344 1 24 . 1 1 3 3 LEU HD21 H 1 0.844 0.004 . . . . . . 84 L QD2 . 17344 1 25 . 1 1 3 3 LEU HD22 H 1 0.844 0.004 . . . . . . 84 L QD2 . 17344 1 26 . 1 1 3 3 LEU HD23 H 1 0.844 0.004 . . . . . . 84 L QD2 . 17344 1 27 . 1 1 3 3 LEU C C 13 177.939 0.000 . 1 . . . . 84 L C . 17344 1 28 . 1 1 3 3 LEU CA C 13 55.206 0.062 . 1 . . . . 84 L CA . 17344 1 29 . 1 1 3 3 LEU CB C 13 42.459 0.003 . 1 . . . . 84 L CB . 17344 1 30 . 1 1 3 3 LEU CG C 13 27.042 0.053 . 1 . . . . 84 L CG . 17344 1 31 . 1 1 3 3 LEU CD1 C 13 24.855 0.014 . 2 . . . . 84 L CD1 . 17344 1 32 . 1 1 3 3 LEU CD2 C 13 23.461 0.039 . 2 . . . . 84 L CD2 . 17344 1 33 . 1 1 3 3 LEU N N 15 122.453 0.037 . 1 . . . . 84 L N . 17344 1 34 . 1 1 4 4 GLY H H 1 8.420 0.002 . 1 . . . . 85 G HN . 17344 1 35 . 1 1 4 4 GLY HA2 H 1 4.018 0.002 . 2 . . . . 85 G QA . 17344 1 36 . 1 1 4 4 GLY HA3 H 1 4.018 0.002 . 2 . . . . 85 G QA . 17344 1 37 . 1 1 4 4 GLY CA C 13 45.177 0.087 . 1 . . . . 85 G CA . 17344 1 38 . 1 1 4 4 GLY N N 15 110.001 0.046 . 1 . . . . 85 G N . 17344 1 39 . 1 1 5 5 SER H H 1 8.333 0.005 . 1 . . . . 86 S HN . 17344 1 40 . 1 1 5 5 SER HA H 1 4.465 0.022 . 1 . . . . 86 S HA . 17344 1 41 . 1 1 5 5 SER HB2 H 1 3.830 0.010 . 2 . . . . 86 S HB2 . 17344 1 42 . 1 1 5 5 SER HB3 H 1 3.745 0.012 . 2 . . . . 86 S HB3 . 17344 1 43 . 1 1 5 5 SER CA C 13 58.420 0.130 . 1 . . . . 86 S CA . 17344 1 44 . 1 1 5 5 SER CB C 13 63.913 0.094 . 1 . . . . 86 S CB . 17344 1 45 . 1 1 5 5 SER N N 15 116.008 0.051 . 1 . . . . 86 S N . 17344 1 46 . 1 1 6 6 ASP H H 1 8.397 0.005 . 1 . . . . 87 D HN . 17344 1 47 . 1 1 6 6 ASP HA H 1 4.418 0.122 . 1 . . . . 87 D HA . 17344 1 48 . 1 1 6 6 ASP CA C 13 54.457 0.016 . 1 . . . . 87 D CA . 17344 1 49 . 1 1 6 6 ASP N N 15 122.130 0.043 . 1 . . . . 87 D N . 17344 1 50 . 1 1 7 7 HIS HA H 1 4.620 0.007 . 1 . . . . 88 H HA . 17344 1 51 . 1 1 7 7 HIS HB2 H 1 3.105 0.010 . 2 . . . . 88 H HB2 . 17344 1 52 . 1 1 7 7 HIS HB3 H 1 3.013 0.009 . 2 . . . . 88 H HB3 . 17344 1 53 . 1 1 7 7 HIS HD2 H 1 7.546 0.568 . 1 . . . . 88 H HD2 . 17344 1 54 . 1 1 7 7 HIS HE1 H 1 6.776 0.028 . 1 . . . . 88 H HE1 . 17344 1 55 . 1 1 7 7 HIS C C 13 174.773 0.000 . 1 . . . . 88 H C . 17344 1 56 . 1 1 7 7 HIS CA C 13 55.784 0.033 . 1 . . . . 88 H CA . 17344 1 57 . 1 1 7 7 HIS CB C 13 30.058 0.010 . 1 . . . . 88 H CB . 17344 1 58 . 1 1 7 7 HIS ND1 N 15 178.627 0.003 . . . . . . 88 H ND1 . 17344 1 59 . 1 1 7 7 HIS NE2 N 15 210.570 0.000 . . . . . . 88 H NE2 . 17344 1 60 . 1 1 8 8 HIS H H 1 8.190 0.015 . 1 . . . . 89 H HN . 17344 1 61 . 1 1 8 8 HIS HA H 1 4.689 0.008 . 1 . . . . 89 H HA . 17344 1 62 . 1 1 8 8 HIS HB2 H 1 3.283 0.008 . 2 . . . . 89 H HB2 . 17344 1 63 . 1 1 8 8 HIS HB3 H 1 2.741 0.023 . 2 . . . . 89 H HB3 . 17344 1 64 . 1 1 8 8 HIS HD2 H 1 7.504 0.005 . 1 . . . . 89 H HD2 . 17344 1 65 . 1 1 8 8 HIS HE1 H 1 7.541 0.003 . 1 . . . . 89 H HE1 . 17344 1 66 . 1 1 8 8 HIS C C 13 175.950 0.000 . 1 . . . . 89 H C . 17344 1 67 . 1 1 8 8 HIS CA C 13 57.652 0.098 . 1 . . . . 89 H CA . 17344 1 68 . 1 1 8 8 HIS CB C 13 32.037 0.203 . 1 . . . . 89 H CB . 17344 1 69 . 1 1 8 8 HIS CD2 C 13 118.708 0.164 . 1 . . . . 89 H CD2 . 17344 1 70 . 1 1 8 8 HIS CE1 C 13 139.149 0.164 . 1 . . . . 89 H CE1 . 17344 1 71 . 1 1 8 8 HIS N N 15 117.804 0.042 . 1 . . . . 89 H N . 17344 1 72 . 1 1 8 8 HIS ND1 N 15 176.296 0.050 . . . . . . 89 H ND1 . 17344 1 73 . 1 1 9 9 MET H H 1 8.794 0.005 . 1 . . . . 90 M HN . 17344 1 74 . 1 1 9 9 MET HA H 1 4.084 0.010 . 1 . . . . 90 M HA . 17344 1 75 . 1 1 9 9 MET HB2 H 1 1.901 0.008 . 2 . . . . 90 M HB2 . 17344 1 76 . 1 1 9 9 MET HB3 H 1 1.772 0.007 . 2 . . . . 90 M HB3 . 17344 1 77 . 1 1 9 9 MET HG2 H 1 2.660 0.004 . 2 . . . . 90 M QG . 17344 1 78 . 1 1 9 9 MET HG3 H 1 2.660 0.004 . 2 . . . . 90 M QG . 17344 1 79 . 1 1 9 9 MET HE1 H 1 1.916 0.009 . . . . . . 90 M QE . 17344 1 80 . 1 1 9 9 MET HE2 H 1 1.916 0.009 . . . . . . 90 M QE . 17344 1 81 . 1 1 9 9 MET HE3 H 1 1.916 0.009 . . . . . . 90 M QE . 17344 1 82 . 1 1 9 9 MET CA C 13 56.393 0.081 . 1 . . . . 90 M CA . 17344 1 83 . 1 1 9 9 MET CB C 13 34.366 0.035 . 1 . . . . 90 M CB . 17344 1 84 . 1 1 9 9 MET CG C 13 31.491 0.055 . 1 . . . . 90 M CG . 17344 1 85 . 1 1 9 9 MET CE C 13 17.175 0.045 . 1 . . . . 90 M CE . 17344 1 86 . 1 1 9 9 MET N N 15 120.203 0.101 . 1 . . . . 90 M N . 17344 1 87 . 1 1 10 10 GLU H H 1 8.783 0.010 . 1 . . . . 91 E HN . 17344 1 88 . 1 1 10 10 GLU HA H 1 3.951 0.010 . 1 . . . . 91 E HA . 17344 1 89 . 1 1 10 10 GLU HB2 H 1 2.218 0.010 . 2 . . . . 91 E HB2 . 17344 1 90 . 1 1 10 10 GLU HB3 H 1 1.794 0.003 . 2 . . . . 91 E HB3 . 17344 1 91 . 1 1 10 10 GLU HG2 H 1 2.327 0.007 . 2 . . . . 91 E HG2 . 17344 1 92 . 1 1 10 10 GLU HG3 H 1 2.042 0.006 . 2 . . . . 91 E HG3 . 17344 1 93 . 1 1 10 10 GLU C C 13 173.324 0.000 . 1 . . . . 91 E C . 17344 1 94 . 1 1 10 10 GLU CA C 13 56.298 0.061 . 1 . . . . 91 E CA . 17344 1 95 . 1 1 10 10 GLU CB C 13 29.836 0.046 . 1 . . . . 91 E CB . 17344 1 96 . 1 1 10 10 GLU CG C 13 36.340 0.046 . 1 . . . . 91 E CG . 17344 1 97 . 1 1 10 10 GLU N N 15 119.516 0.120 . 1 . . . . 91 E N . 17344 1 98 . 1 1 11 11 PHE H H 1 6.636 0.012 . 1 . . . . 92 F HN . 17344 1 99 . 1 1 11 11 PHE HA H 1 4.370 0.011 . 1 . . . . 92 F HA . 17344 1 100 . 1 1 11 11 PHE HB2 H 1 2.670 0.013 . 2 . . . . 92 F HB2 . 17344 1 101 . 1 1 11 11 PHE HB3 H 1 2.417 0.009 . 2 . . . . 92 F HB3 . 17344 1 102 . 1 1 11 11 PHE HD1 H 1 6.892 0.007 . 3 . . . . 92 F QD . 17344 1 103 . 1 1 11 11 PHE HD2 H 1 6.892 0.007 . 3 . . . . 92 F QD . 17344 1 104 . 1 1 11 11 PHE HE1 H 1 7.276 0.004 . 3 . . . . 92 F QE . 17344 1 105 . 1 1 11 11 PHE HE2 H 1 7.276 0.004 . 3 . . . . 92 F QE . 17344 1 106 . 1 1 11 11 PHE C C 13 171.516 0.000 . 1 . . . . 92 F C . 17344 1 107 . 1 1 11 11 PHE CA C 13 53.696 0.064 . 1 . . . . 92 F CA . 17344 1 108 . 1 1 11 11 PHE CB C 13 40.882 0.058 . 1 . . . . 92 F CB . 17344 1 109 . 1 1 11 11 PHE CD1 C 13 132.467 0.123 . . . . . . 92 F CD . 17344 1 110 . 1 1 11 11 PHE CD2 C 13 132.467 0.123 . . . . . . 92 F CD . 17344 1 111 . 1 1 11 11 PHE N N 15 114.683 0.058 . 1 . . . . 92 F N . 17344 1 112 . 1 1 12 12 CYS H H 1 8.315 0.004 . 1 . . . . 93 C HN . 17344 1 113 . 1 1 12 12 CYS HA H 1 3.881 0.006 . 1 . . . . 93 C HA . 17344 1 114 . 1 1 12 12 CYS HB2 H 1 3.386 0.008 . 2 . . . . 93 C HB2 . 17344 1 115 . 1 1 12 12 CYS HB3 H 1 1.864 0.004 . 2 . . . . 93 C HB3 . 17344 1 116 . 1 1 12 12 CYS C C 13 177.591 0.000 . 1 . . . . 93 C C . 17344 1 117 . 1 1 12 12 CYS CA C 13 57.383 0.067 . 1 . . . . 93 C CA . 17344 1 118 . 1 1 12 12 CYS CB C 13 31.435 0.022 . 1 . . . . 93 C CB . 17344 1 119 . 1 1 12 12 CYS N N 15 120.384 0.032 . 1 . . . . 93 C N . 17344 1 120 . 1 1 13 13 ARG H H 1 8.573 0.008 . 1 . . . . 94 R HN . 17344 1 121 . 1 1 13 13 ARG HA H 1 3.888 0.005 . 1 . . . . 94 R HA . 17344 1 122 . 1 1 13 13 ARG HB2 H 1 1.625 0.005 . 2 . . . . 94 R HB2 . 17344 1 123 . 1 1 13 13 ARG HB3 H 1 1.374 0.010 . 2 . . . . 94 R HB3 . 17344 1 124 . 1 1 13 13 ARG HG2 H 1 1.728 0.004 . 2 . . . . 94 R QG . 17344 1 125 . 1 1 13 13 ARG HG3 H 1 1.728 0.004 . 2 . . . . 94 R QG . 17344 1 126 . 1 1 13 13 ARG HD2 H 1 3.279 0.005 . 2 . . . . 94 R HD2 . 17344 1 127 . 1 1 13 13 ARG HD3 H 1 3.139 0.003 . 2 . . . . 94 R HD3 . 17344 1 128 . 1 1 13 13 ARG C C 13 176.664 0.000 . 1 . . . . 94 R C . 17344 1 129 . 1 1 13 13 ARG CA C 13 58.828 0.092 . 1 . . . . 94 R CA . 17344 1 130 . 1 1 13 13 ARG CB C 13 31.167 0.064 . 1 . . . . 94 R CB . 17344 1 131 . 1 1 13 13 ARG CG C 13 27.960 0.019 . 1 . . . . 94 R CG . 17344 1 132 . 1 1 13 13 ARG CD C 13 43.670 0.125 . 1 . . . . 94 R CD . 17344 1 133 . 1 1 13 13 ARG N N 15 128.902 0.044 . 1 . . . . 94 R N . 17344 1 134 . 1 1 14 14 VAL H H 1 8.873 0.004 . 1 . . . . 95 V HN . 17344 1 135 . 1 1 14 14 VAL HA H 1 4.007 0.005 . 1 . . . . 95 V HA . 17344 1 136 . 1 1 14 14 VAL HB H 1 2.292 0.006 . 1 . . . . 95 V HB . 17344 1 137 . 1 1 14 14 VAL HG11 H 1 1.306 0.006 . . . . . . 95 V QG1 . 17344 1 138 . 1 1 14 14 VAL HG12 H 1 1.306 0.006 . . . . . . 95 V QG1 . 17344 1 139 . 1 1 14 14 VAL HG13 H 1 1.306 0.006 . . . . . . 95 V QG1 . 17344 1 140 . 1 1 14 14 VAL HG21 H 1 1.134 0.003 . . . . . . 95 V QG2 . 17344 1 141 . 1 1 14 14 VAL HG22 H 1 1.134 0.003 . . . . . . 95 V QG2 . 17344 1 142 . 1 1 14 14 VAL HG23 H 1 1.134 0.003 . . . . . . 95 V QG2 . 17344 1 143 . 1 1 14 14 VAL C C 13 177.043 0.000 . 1 . . . . 95 V C . 17344 1 144 . 1 1 14 14 VAL CA C 13 65.444 0.060 . 1 . . . . 95 V CA . 17344 1 145 . 1 1 14 14 VAL CB C 13 33.241 0.071 . 1 . . . . 95 V CB . 17344 1 146 . 1 1 14 14 VAL CG1 C 13 21.837 0.034 . 2 . . . . 95 V CG1 . 17344 1 147 . 1 1 14 14 VAL CG2 C 13 20.411 0.033 . 2 . . . . 95 V CG2 . 17344 1 148 . 1 1 14 14 VAL N N 15 120.517 0.040 . 1 . . . . 95 V N . 17344 1 149 . 1 1 15 15 CYS H H 1 8.079 0.003 . 1 . . . . 96 C HN . 17344 1 150 . 1 1 15 15 CYS HA H 1 4.898 0.007 . 1 . . . . 96 C HA . 17344 1 151 . 1 1 15 15 CYS HB2 H 1 3.373 0.011 . 2 . . . . 96 C HB2 . 17344 1 152 . 1 1 15 15 CYS HB3 H 1 3.020 0.005 . 2 . . . . 96 C HB3 . 17344 1 153 . 1 1 15 15 CYS C C 13 176.304 0.000 . 1 . . . . 96 C C . 17344 1 154 . 1 1 15 15 CYS CA C 13 59.243 0.050 . 1 . . . . 96 C CA . 17344 1 155 . 1 1 15 15 CYS CB C 13 31.120 0.038 . 1 . . . . 96 C CB . 17344 1 156 . 1 1 15 15 CYS N N 15 117.812 0.050 . 1 . . . . 96 C N . 17344 1 157 . 1 1 16 16 LYS H H 1 8.183 0.005 . 1 . . . . 97 K HN . 17344 1 158 . 1 1 16 16 LYS HA H 1 4.135 0.007 . 1 . . . . 97 K HA . 17344 1 159 . 1 1 16 16 LYS HB2 H 1 2.116 0.008 . 2 . . . . 97 K HB2 . 17344 1 160 . 1 1 16 16 LYS HB3 H 1 1.735 0.008 . 2 . . . . 97 K HB3 . 17344 1 161 . 1 1 16 16 LYS HG2 H 1 1.291 0.014 . 2 . . . . 97 K HG2 . 17344 1 162 . 1 1 16 16 LYS HG3 H 1 1.197 0.004 . 2 . . . . 97 K HG3 . 17344 1 163 . 1 1 16 16 LYS HD2 H 1 1.613 0.006 . 2 . . . . 97 K HD2 . 17344 1 164 . 1 1 16 16 LYS HD3 H 1 1.481 0.007 . 2 . . . . 97 K HD3 . 17344 1 165 . 1 1 16 16 LYS HE2 H 1 2.965 0.008 . 2 . . . . 97 K HE2 . 17344 1 166 . 1 1 16 16 LYS HE3 H 1 2.920 0.008 . 2 . . . . 97 K HE3 . 17344 1 167 . 1 1 16 16 LYS C C 13 173.980 0.000 . 1 . . . . 97 K C . 17344 1 168 . 1 1 16 16 LYS CA C 13 57.486 0.070 . 1 . . . . 97 K CA . 17344 1 169 . 1 1 16 16 LYS CB C 13 28.645 0.048 . 1 . . . . 97 K CB . 17344 1 170 . 1 1 16 16 LYS CG C 13 25.211 0.059 . 1 . . . . 97 K CG . 17344 1 171 . 1 1 16 16 LYS CD C 13 28.527 0.101 . 1 . . . . 97 K CD . 17344 1 172 . 1 1 16 16 LYS CE C 13 42.485 0.168 . 1 . . . . 97 K CE . 17344 1 173 . 1 1 16 16 LYS N N 15 116.934 0.048 . 1 . . . . 97 K N . 17344 1 174 . 1 1 17 17 ASP H H 1 8.527 0.008 . 1 . . . . 98 D HN . 17344 1 175 . 1 1 17 17 ASP HA H 1 5.370 0.010 . 1 . . . . 98 D HA . 17344 1 176 . 1 1 17 17 ASP HB2 H 1 3.078 0.008 . 2 . . . . 98 D HB2 . 17344 1 177 . 1 1 17 17 ASP HB3 H 1 2.772 0.020 . 2 . . . . 98 D HB3 . 17344 1 178 . 1 1 17 17 ASP C C 13 177.411 0.000 . 1 . . . . 98 D C . 17344 1 179 . 1 1 17 17 ASP CA C 13 51.479 0.073 . 1 . . . . 98 D CA . 17344 1 180 . 1 1 17 17 ASP CB C 13 44.249 0.065 . 1 . . . . 98 D CB . 17344 1 181 . 1 1 17 17 ASP N N 15 120.468 0.068 . 1 . . . . 98 D N . 17344 1 182 . 1 1 18 18 GLY H H 1 9.204 0.006 . 1 . . . . 99 G HN . 17344 1 183 . 1 1 18 18 GLY HA2 H 1 4.259 0.018 . . . . . . 99 G HA2 . 17344 1 184 . 1 1 18 18 GLY HA3 H 1 3.939 0.014 . 2 . . . . 99 G HA3 . 17344 1 185 . 1 1 18 18 GLY C C 13 173.085 0.000 . 1 . . . . 99 G C . 17344 1 186 . 1 1 18 18 GLY CA C 13 43.908 0.016 . 1 . . . . 99 G CA . 17344 1 187 . 1 1 18 18 GLY N N 15 109.152 0.056 . 1 . . . . 99 G N . 17344 1 188 . 1 1 19 19 GLY H H 1 7.928 0.009 . 1 . . . . 100 G HN . 17344 1 189 . 1 1 19 19 GLY HA2 H 1 4.639 0.010 . . . . . . 100 G HA2 . 17344 1 190 . 1 1 19 19 GLY HA3 H 1 3.759 0.011 . 2 . . . . 100 G HA3 . 17344 1 191 . 1 1 19 19 GLY C C 13 172.001 0.000 . 1 . . . . 100 G C . 17344 1 192 . 1 1 19 19 GLY CA C 13 44.007 0.031 . 1 . . . . 100 G CA . 17344 1 193 . 1 1 19 19 GLY N N 15 112.222 0.069 . 1 . . . . 100 G N . 17344 1 194 . 1 1 20 20 GLU H H 1 8.775 0.004 . 1 . . . . 101 E HN . 17344 1 195 . 1 1 20 20 GLU HA H 1 4.543 0.009 . 1 . . . . 101 E HA . 17344 1 196 . 1 1 20 20 GLU HB2 H 1 2.173 0.017 . 2 . . . . 101 E HB2 . 17344 1 197 . 1 1 20 20 GLU HB3 H 1 2.026 0.008 . 2 . . . . 101 E HB3 . 17344 1 198 . 1 1 20 20 GLU HG2 H 1 2.078 0.011 . 2 . . . . 101 E HG2 . 17344 1 199 . 1 1 20 20 GLU HG3 H 1 2.052 0.009 . 2 . . . . 101 E HG3 . 17344 1 200 . 1 1 20 20 GLU C C 13 174.804 0.000 . 1 . . . . 101 E C . 17344 1 201 . 1 1 20 20 GLU CA C 13 56.629 0.070 . 1 . . . . 101 E CA . 17344 1 202 . 1 1 20 20 GLU CB C 13 29.664 0.052 . 1 . . . . 101 E CB . 17344 1 203 . 1 1 20 20 GLU CG C 13 36.765 0.076 . 1 . . . . 101 E CG . 17344 1 204 . 1 1 20 20 GLU N N 15 125.607 0.070 . 1 . . . . 101 E N . 17344 1 205 . 1 1 21 21 LEU H H 1 8.888 0.008 . 1 . . . . 102 L HN . 17344 1 206 . 1 1 21 21 LEU HA H 1 4.424 0.011 . 1 . . . . 102 L HA . 17344 1 207 . 1 1 21 21 LEU HB2 H 1 1.455 0.006 . 2 . . . . 102 L HB2 . 17344 1 208 . 1 1 21 21 LEU HB3 H 1 0.894 0.007 . 2 . . . . 102 L HB3 . 17344 1 209 . 1 1 21 21 LEU HG H 1 1.311 0.010 . 1 . . . . 102 L HG . 17344 1 210 . 1 1 21 21 LEU HD11 H 1 -0.150 0.005 . . . . . . 102 L QD1 . 17344 1 211 . 1 1 21 21 LEU HD12 H 1 -0.150 0.005 . . . . . . 102 L QD1 . 17344 1 212 . 1 1 21 21 LEU HD13 H 1 -0.150 0.005 . . . . . . 102 L QD1 . 17344 1 213 . 1 1 21 21 LEU HD21 H 1 0.326 0.006 . . . . . . 102 L QD2 . 17344 1 214 . 1 1 21 21 LEU HD22 H 1 0.326 0.006 . . . . . . 102 L QD2 . 17344 1 215 . 1 1 21 21 LEU HD23 H 1 0.326 0.006 . . . . . . 102 L QD2 . 17344 1 216 . 1 1 21 21 LEU C C 13 174.671 0.000 . 1 . . . . 102 L C . 17344 1 217 . 1 1 21 21 LEU CA C 13 52.935 0.090 . 1 . . . . 102 L CA . 17344 1 218 . 1 1 21 21 LEU CB C 13 43.722 0.075 . 1 . . . . 102 L CB . 17344 1 219 . 1 1 21 21 LEU CG C 13 25.483 0.088 . 1 . . . . 102 L CG . 17344 1 220 . 1 1 21 21 LEU CD1 C 13 25.927 0.040 . 2 . . . . 102 L CD1 . 17344 1 221 . 1 1 21 21 LEU CD2 C 13 22.155 0.037 . 2 . . . . 102 L CD2 . 17344 1 222 . 1 1 21 21 LEU N N 15 127.212 0.043 . 1 . . . . 102 L N . 17344 1 223 . 1 1 22 22 LEU H H 1 9.071 0.005 . 1 . . . . 103 L HN . 17344 1 224 . 1 1 22 22 LEU HA H 1 4.386 0.006 . 1 . . . . 103 L HA . 17344 1 225 . 1 1 22 22 LEU HB2 H 1 1.425 0.014 . 2 . . . . 103 L HB2 . 17344 1 226 . 1 1 22 22 LEU HB3 H 1 0.782 0.008 . 2 . . . . 103 L HB3 . 17344 1 227 . 1 1 22 22 LEU HG H 1 0.658 0.007 . 1 . . . . 103 L HG . 17344 1 228 . 1 1 22 22 LEU HD11 H 1 -0.784 0.011 . . . . . . 103 L QD1 . 17344 1 229 . 1 1 22 22 LEU HD12 H 1 -0.784 0.011 . . . . . . 103 L QD1 . 17344 1 230 . 1 1 22 22 LEU HD13 H 1 -0.784 0.011 . . . . . . 103 L QD1 . 17344 1 231 . 1 1 22 22 LEU HD21 H 1 0.419 0.007 . . . . . . 103 L QD2 . 17344 1 232 . 1 1 22 22 LEU HD22 H 1 0.419 0.007 . . . . . . 103 L QD2 . 17344 1 233 . 1 1 22 22 LEU HD23 H 1 0.419 0.007 . . . . . . 103 L QD2 . 17344 1 234 . 1 1 22 22 LEU C C 13 175.717 0.000 . 1 . . . . 103 L C . 17344 1 235 . 1 1 22 22 LEU CA C 13 54.019 0.120 . 1 . . . . 103 L CA . 17344 1 236 . 1 1 22 22 LEU CB C 13 43.588 0.084 . 1 . . . . 103 L CB . 17344 1 237 . 1 1 22 22 LEU CG C 13 26.726 0.062 . 1 . . . . 103 L CG . 17344 1 238 . 1 1 22 22 LEU CD1 C 13 25.915 0.098 . 2 . . . . 103 L CD1 . 17344 1 239 . 1 1 22 22 LEU CD2 C 13 23.987 0.065 . 2 . . . . 103 L CD2 . 17344 1 240 . 1 1 22 22 LEU N N 15 124.502 0.029 . 1 . . . . 103 L N . 17344 1 241 . 1 1 23 23 CYS H H 1 8.194 0.011 . 1 . . . . 104 C HN . 17344 1 242 . 1 1 23 23 CYS HA H 1 4.820 0.007 . 1 . . . . 104 C HA . 17344 1 243 . 1 1 23 23 CYS HB2 H 1 2.013 0.007 . 2 . . . . 104 C HB2 . 17344 1 244 . 1 1 23 23 CYS HB3 H 1 1.136 0.008 . 2 . . . . 104 C HB3 . 17344 1 245 . 1 1 23 23 CYS C C 13 173.886 0.000 . 1 . . . . 104 C C . 17344 1 246 . 1 1 23 23 CYS CA C 13 58.245 0.045 . 1 . . . . 104 C CA . 17344 1 247 . 1 1 23 23 CYS CB C 13 28.495 0.103 . 1 . . . . 104 C CB . 17344 1 248 . 1 1 23 23 CYS N N 15 123.930 0.039 . 1 . . . . 104 C N . 17344 1 249 . 1 1 24 24 CYS H H 1 8.524 0.007 . 1 . . . . 105 C HN . 17344 1 250 . 1 1 24 24 CYS HA H 1 4.693 0.007 . 1 . . . . 105 C HA . 17344 1 251 . 1 1 24 24 CYS HB2 H 1 3.897 0.008 . 2 . . . . 105 C HB2 . 17344 1 252 . 1 1 24 24 CYS HB3 H 1 2.704 0.007 . 2 . . . . 105 C HB3 . 17344 1 253 . 1 1 24 24 CYS C C 13 176.796 0.000 . 1 . . . . 105 C C . 17344 1 254 . 1 1 24 24 CYS CA C 13 61.258 0.057 . 1 . . . . 105 C CA . 17344 1 255 . 1 1 24 24 CYS CB C 13 30.743 0.072 . 1 . . . . 105 C CB . 17344 1 256 . 1 1 24 24 CYS N N 15 125.788 0.048 . 1 . . . . 105 C N . 17344 1 257 . 1 1 25 25 ASP H H 1 9.226 0.004 . 1 . . . . 106 D HN . 17344 1 258 . 1 1 25 25 ASP HA H 1 4.890 0.006 . 1 . . . . 106 D HA . 17344 1 259 . 1 1 25 25 ASP HB2 H 1 2.792 0.005 . 2 . . . . 106 D QB . 17344 1 260 . 1 1 25 25 ASP HB3 H 1 2.792 0.005 . 2 . . . . 106 D QB . 17344 1 261 . 1 1 25 25 ASP C C 13 178.412 0.000 . 1 . . . . 106 D C . 17344 1 262 . 1 1 25 25 ASP CA C 13 58.461 0.144 . 1 . . . . 106 D CA . 17344 1 263 . 1 1 25 25 ASP CB C 13 42.564 0.046 . 1 . . . . 106 D CB . 17344 1 264 . 1 1 25 25 ASP N N 15 128.645 0.033 . 1 . . . . 106 D N . 17344 1 265 . 1 1 26 26 THR H H 1 9.834 0.010 . 1 . . . . 107 T HN . 17344 1 266 . 1 1 26 26 THR HA H 1 4.666 0.013 . 1 . . . . 107 T HA . 17344 1 267 . 1 1 26 26 THR HB H 1 4.624 0.004 . 1 . . . . 107 T HB . 17344 1 268 . 1 1 26 26 THR HG21 H 1 1.043 0.004 . . . . . . 107 T QG2 . 17344 1 269 . 1 1 26 26 THR HG22 H 1 1.043 0.004 . . . . . . 107 T QG2 . 17344 1 270 . 1 1 26 26 THR HG23 H 1 1.043 0.004 . . . . . . 107 T QG2 . 17344 1 271 . 1 1 26 26 THR C C 13 173.566 0.008 . 1 . . . . 107 T C . 17344 1 272 . 1 1 26 26 THR CA C 13 61.978 0.137 . 1 . . . . 107 T CA . 17344 1 273 . 1 1 26 26 THR CB C 13 69.850 0.122 . 1 . . . . 107 T CB . 17344 1 274 . 1 1 26 26 THR CG2 C 13 21.824 0.053 . 1 . . . . 107 T CG2 . 17344 1 275 . 1 1 26 26 THR N N 15 112.768 0.070 . 1 . . . . 107 T N . 17344 1 276 . 1 1 27 27 CYS H H 1 8.250 0.003 . 1 . . . . 108 C HN . 17344 1 277 . 1 1 27 27 CYS HA H 1 5.029 0.003 . 1 . . . . 108 C HA . 17344 1 278 . 1 1 27 27 CYS HB2 H 1 3.259 0.006 . 2 . . . . 108 C HB2 . 17344 1 279 . 1 1 27 27 CYS HB3 H 1 2.699 0.006 . 2 . . . . 108 C HB3 . 17344 1 280 . 1 1 27 27 CYS C C 13 172.635 0.000 . 1 . . . . 108 C C . 17344 1 281 . 1 1 27 27 CYS CA C 13 58.529 0.045 . 1 . . . . 108 C CA . 17344 1 282 . 1 1 27 27 CYS CB C 13 30.990 0.003 . 1 . . . . 108 C CB . 17344 1 283 . 1 1 27 27 CYS N N 15 127.120 0.088 . 1 . . . . 108 C N . 17344 1 284 . 1 1 28 28 PRO HA H 1 4.172 0.007 . 1 . . . . 109 P HA . 17344 1 285 . 1 1 28 28 PRO HB2 H 1 2.198 0.007 . 2 . . . . 109 P HB2 . 17344 1 286 . 1 1 28 28 PRO HB3 H 1 1.900 0.011 . 2 . . . . 109 P HB3 . 17344 1 287 . 1 1 28 28 PRO HG2 H 1 1.754 0.008 . 2 . . . . 109 P QG . 17344 1 288 . 1 1 28 28 PRO HG3 H 1 1.754 0.008 . 2 . . . . 109 P QG . 17344 1 289 . 1 1 28 28 PRO HD2 H 1 3.708 0.013 . 2 . . . . 109 P HD2 . 17344 1 290 . 1 1 28 28 PRO HD3 H 1 3.479 0.004 . 2 . . . . 109 P HD3 . 17344 1 291 . 1 1 28 28 PRO C C 13 176.433 0.000 . 1 . . . . 109 P C . 17344 1 292 . 1 1 28 28 PRO CA C 13 63.773 0.043 . 1 . . . . 109 P CA . 17344 1 293 . 1 1 28 28 PRO CB C 13 31.870 0.059 . 1 . . . . 109 P CB . 17344 1 294 . 1 1 28 28 PRO CG C 13 26.763 0.000 . 1 . . . . 109 P CG . 17344 1 295 . 1 1 28 28 PRO CD C 13 50.711 0.060 . 1 . . . . 109 P CD . 17344 1 296 . 1 1 29 29 SER H H 1 9.401 0.007 . 1 . . . . 110 S HN . 17344 1 297 . 1 1 29 29 SER HA H 1 4.405 0.009 . 1 . . . . 110 S HA . 17344 1 298 . 1 1 29 29 SER HB2 H 1 4.347 0.003 . 2 . . . . 110 S HB2 . 17344 1 299 . 1 1 29 29 SER HB3 H 1 3.856 0.007 . 2 . . . . 110 S HB3 . 17344 1 300 . 1 1 29 29 SER C C 13 172.324 0.000 . 1 . . . . 110 S C . 17344 1 301 . 1 1 29 29 SER CA C 13 61.967 0.106 . 1 . . . . 110 S CA . 17344 1 302 . 1 1 29 29 SER CB C 13 65.160 0.037 . 1 . . . . 110 S CB . 17344 1 303 . 1 1 29 29 SER N N 15 119.712 0.033 . 1 . . . . 110 S N . 17344 1 304 . 1 1 30 30 SER H H 1 7.288 0.018 . 1 . . . . 111 S HN . 17344 1 305 . 1 1 30 30 SER HA H 1 5.750 0.007 . 1 . . . . 111 S HA . 17344 1 306 . 1 1 30 30 SER HB2 H 1 3.486 0.008 . 2 . . . . 111 S HB2 . 17344 1 307 . 1 1 30 30 SER HB3 H 1 3.302 0.005 . 2 . . . . 111 S HB3 . 17344 1 308 . 1 1 30 30 SER C C 13 172.397 0.000 . 1 . . . . 111 S C . 17344 1 309 . 1 1 30 30 SER CA C 13 56.243 0.114 . 1 . . . . 111 S CA . 17344 1 310 . 1 1 30 30 SER CB C 13 66.195 0.074 . 1 . . . . 111 S CB . 17344 1 311 . 1 1 30 30 SER N N 15 117.544 0.051 . 1 . . . . 111 S N . 17344 1 312 . 1 1 31 31 TYR H H 1 9.311 0.008 . 1 . . . . 112 Y HN . 17344 1 313 . 1 1 31 31 TYR HA H 1 5.516 0.007 . 1 . . . . 112 Y HA . 17344 1 314 . 1 1 31 31 TYR HB2 H 1 2.982 0.009 . 2 . . . . 112 Y HB2 . 17344 1 315 . 1 1 31 31 TYR HB3 H 1 2.422 0.006 . 2 . . . . 112 Y HB3 . 17344 1 316 . 1 1 31 31 TYR HD1 H 1 7.119 0.006 . 3 . . . . 112 Y QD . 17344 1 317 . 1 1 31 31 TYR HD2 H 1 7.119 0.006 . 3 . . . . 112 Y QD . 17344 1 318 . 1 1 31 31 TYR HE1 H 1 6.892 0.006 . 3 . . . . 112 Y QE . 17344 1 319 . 1 1 31 31 TYR HE2 H 1 6.892 0.006 . 3 . . . . 112 Y QE . 17344 1 320 . 1 1 31 31 TYR C C 13 176.583 0.000 . 1 . . . . 112 Y C . 17344 1 321 . 1 1 31 31 TYR CA C 13 56.909 0.101 . 1 . . . . 112 Y CA . 17344 1 322 . 1 1 31 31 TYR CB C 13 44.184 0.039 . 1 . . . . 112 Y CB . 17344 1 323 . 1 1 31 31 TYR CD1 C 13 133.771 0.096 . . . . . . 112 Y CD . 17344 1 324 . 1 1 31 31 TYR CD2 C 13 133.771 0.096 . . . . . . 112 Y CD . 17344 1 325 . 1 1 31 31 TYR CE1 C 13 118.012 0.140 . . . . . . 112 Y CE . 17344 1 326 . 1 1 31 31 TYR CE2 C 13 118.012 0.140 . . . . . . 112 Y CE . 17344 1 327 . 1 1 31 31 TYR N N 15 119.971 0.048 . 1 . . . . 112 Y N . 17344 1 328 . 1 1 32 32 HIS H H 1 8.904 0.014 . 1 . . . . 113 H HN . 17344 1 329 . 1 1 32 32 HIS HA H 1 4.893 0.005 . 1 . . . . 113 H HA . 17344 1 330 . 1 1 32 32 HIS HB2 H 1 3.366 0.008 . 2 . . . . 113 H HB2 . 17344 1 331 . 1 1 32 32 HIS HB3 H 1 2.841 0.010 . 2 . . . . 113 H HB3 . 17344 1 332 . 1 1 32 32 HIS HD2 H 1 7.503 0.005 . 1 . . . . 113 H HD2 . 17344 1 333 . 1 1 32 32 HIS HE1 H 1 7.396 0.006 . 1 . . . . 113 H HE1 . 17344 1 334 . 1 1 32 32 HIS C C 13 179.131 0.000 . 1 . . . . 113 H C . 17344 1 335 . 1 1 32 32 HIS CA C 13 57.653 0.066 . 1 . . . . 113 H CA . 17344 1 336 . 1 1 32 32 HIS CB C 13 30.980 0.149 . 1 . . . . 113 H CB . 17344 1 337 . 1 1 32 32 HIS CE1 C 13 134.557 0.000 . 1 . . . . 113 H CE1 . 17344 1 338 . 1 1 32 32 HIS N N 15 120.118 0.050 . 1 . . . . 113 H N . 17344 1 339 . 1 1 32 32 HIS ND1 N 15 168.077 0.001 . . . . . . 113 H ND1 . 17344 1 340 . 1 1 32 32 HIS NE2 N 15 222.776 0.000 . . . . . . 113 H NE2 . 17344 1 341 . 1 1 33 33 ILE H H 1 9.214 0.003 . 1 . . . . 114 I HN . 17344 1 342 . 1 1 33 33 ILE HA H 1 3.885 0.006 . 1 . . . . 114 I HA . 17344 1 343 . 1 1 33 33 ILE HB H 1 2.088 0.010 . 1 . . . . 114 I HB . 17344 1 344 . 1 1 33 33 ILE HG12 H 1 1.403 0.009 . 2 . . . . 114 I HG12 . 17344 1 345 . 1 1 33 33 ILE HG13 H 1 1.230 0.010 . 2 . . . . 114 I HG13 . 17344 1 346 . 1 1 33 33 ILE HG21 H 1 0.757 0.004 . . . . . . 114 I QG2 . 17344 1 347 . 1 1 33 33 ILE HG22 H 1 0.757 0.004 . . . . . . 114 I QG2 . 17344 1 348 . 1 1 33 33 ILE HG23 H 1 0.757 0.004 . . . . . . 114 I QG2 . 17344 1 349 . 1 1 33 33 ILE HD11 H 1 0.602 0.007 . . . . . . 114 I QD1 . 17344 1 350 . 1 1 33 33 ILE HD12 H 1 0.602 0.007 . . . . . . 114 I QD1 . 17344 1 351 . 1 1 33 33 ILE HD13 H 1 0.602 0.007 . . . . . . 114 I QD1 . 17344 1 352 . 1 1 33 33 ILE C C 13 177.148 0.000 . 1 . . . . 114 I C . 17344 1 353 . 1 1 33 33 ILE CA C 13 65.997 0.081 . 1 . . . . 114 I CA . 17344 1 354 . 1 1 33 33 ILE CB C 13 36.397 0.073 . 1 . . . . 114 I CB . 17344 1 355 . 1 1 33 33 ILE CG1 C 13 24.986 0.087 . 1 . . . . 114 I CG1 . 17344 1 356 . 1 1 33 33 ILE CG2 C 13 19.505 0.063 . 1 . . . . 114 I CG2 . 17344 1 357 . 1 1 33 33 ILE CD1 C 13 12.959 0.064 . 1 . . . . 114 I CD1 . 17344 1 358 . 1 1 33 33 ILE N N 15 118.291 0.043 . 1 . . . . 114 I N . 17344 1 359 . 1 1 34 34 HIS H H 1 7.145 0.003 . 1 . . . . 115 H HN . 17344 1 360 . 1 1 34 34 HIS HA H 1 4.781 0.009 . 1 . . . . 115 H HA . 17344 1 361 . 1 1 34 34 HIS HB2 H 1 3.383 0.008 . 2 . . . . 115 H HB2 . 17344 1 362 . 1 1 34 34 HIS HB3 H 1 3.147 0.007 . 2 . . . . 115 H HB3 . 17344 1 363 . 1 1 34 34 HIS HD2 H 1 7.947 0.002 . 1 . . . . 115 H HD2 . 17344 1 364 . 1 1 34 34 HIS HE1 H 1 6.814 0.006 . 1 . . . . 115 H HE1 . 17344 1 365 . 1 1 34 34 HIS C C 13 176.170 0.000 . 1 . . . . 115 H C . 17344 1 366 . 1 1 34 34 HIS CA C 13 56.449 0.045 . 1 . . . . 115 H CA . 17344 1 367 . 1 1 34 34 HIS CB C 13 29.854 0.064 . 1 . . . . 115 H CB . 17344 1 368 . 1 1 34 34 HIS N N 15 113.081 0.043 . 1 . . . . 115 H N . 17344 1 369 . 1 1 34 34 HIS ND1 N 15 179.139 0.059 . . . . . . 115 H ND1 . 17344 1 370 . 1 1 34 34 HIS NE2 N 15 210.986 0.000 . . . . . . 115 H NE2 . 17344 1 371 . 1 1 35 35 CYS H H 1 7.427 0.005 . 1 . . . . 116 C HN . 17344 1 372 . 1 1 35 35 CYS HA H 1 4.442 0.004 . 1 . . . . 116 C HA . 17344 1 373 . 1 1 35 35 CYS HB2 H 1 3.273 0.005 . 2 . . . . 116 C HB2 . 17344 1 374 . 1 1 35 35 CYS HB3 H 1 2.901 0.007 . 2 . . . . 116 C HB3 . 17344 1 375 . 1 1 35 35 CYS C C 13 175.263 0.000 . 1 . . . . 116 C C . 17344 1 376 . 1 1 35 35 CYS CA C 13 61.346 0.072 . 1 . . . . 116 C CA . 17344 1 377 . 1 1 35 35 CYS CB C 13 30.471 0.092 . 1 . . . . 116 C CB . 17344 1 378 . 1 1 35 35 CYS N N 15 120.465 0.051 . 1 . . . . 116 C N . 17344 1 379 . 1 1 36 36 LEU H H 1 6.488 0.004 . 1 . . . . 117 L HN . 17344 1 380 . 1 1 36 36 LEU HA H 1 4.166 0.004 . 1 . . . . 117 L HA . 17344 1 381 . 1 1 36 36 LEU HB2 H 1 1.741 0.004 . 2 . . . . 117 L HB2 . 17344 1 382 . 1 1 36 36 LEU HB3 H 1 1.477 0.007 . 2 . . . . 117 L HB3 . 17344 1 383 . 1 1 36 36 LEU HG H 1 1.752 0.008 . 1 . . . . 117 L HG . 17344 1 384 . 1 1 36 36 LEU HD11 H 1 0.850 0.007 . . . . . . 117 L QD1 . 17344 1 385 . 1 1 36 36 LEU HD12 H 1 0.850 0.007 . . . . . . 117 L QD1 . 17344 1 386 . 1 1 36 36 LEU HD13 H 1 0.850 0.007 . . . . . . 117 L QD1 . 17344 1 387 . 1 1 36 36 LEU HD21 H 1 0.563 0.007 . . . . . . 117 L QD2 . 17344 1 388 . 1 1 36 36 LEU HD22 H 1 0.563 0.007 . . . . . . 117 L QD2 . 17344 1 389 . 1 1 36 36 LEU HD23 H 1 0.563 0.007 . . . . . . 117 L QD2 . 17344 1 390 . 1 1 36 36 LEU C C 13 174.619 0.028 . 1 . . . . 117 L C . 17344 1 391 . 1 1 36 36 LEU CA C 13 54.724 0.099 . 1 . . . . 117 L CA . 17344 1 392 . 1 1 36 36 LEU CB C 13 44.164 0.093 . 1 . . . . 117 L CB . 17344 1 393 . 1 1 36 36 LEU CG C 13 27.222 0.038 . 1 . . . . 117 L CG . 17344 1 394 . 1 1 36 36 LEU CD1 C 13 27.090 0.052 . 2 . . . . 117 L CD1 . 17344 1 395 . 1 1 36 36 LEU CD2 C 13 23.254 0.033 . 2 . . . . 117 L CD2 . 17344 1 396 . 1 1 36 36 LEU N N 15 120.577 0.033 . 1 . . . . 117 L N . 17344 1 397 . 1 1 37 37 ASN H H 1 8.310 0.003 . 1 . . . . 118 N HN . 17344 1 398 . 1 1 37 37 ASN HA H 1 5.012 0.008 . 1 . . . . 118 N HA . 17344 1 399 . 1 1 37 37 ASN HB2 H 1 2.916 0.006 . 2 . . . . 118 N HB2 . 17344 1 400 . 1 1 37 37 ASN HB3 H 1 2.614 0.006 . 2 . . . . 118 N HB3 . 17344 1 401 . 1 1 37 37 ASN HD21 H 1 7.575 0.006 . 2 . . . . 118 N HD21 . 17344 1 402 . 1 1 37 37 ASN HD22 H 1 6.875 0.006 . 2 . . . . 118 N HD22 . 17344 1 403 . 1 1 37 37 ASN C C 13 173.029 0.000 . 1 . . . . 118 N C . 17344 1 404 . 1 1 37 37 ASN CA C 13 49.487 0.089 . 1 . . . . 118 N CA . 17344 1 405 . 1 1 37 37 ASN CB C 13 40.817 0.091 . 1 . . . . 118 N CB . 17344 1 406 . 1 1 37 37 ASN N N 15 116.631 0.042 . 1 . . . . 118 N N . 17344 1 407 . 1 1 37 37 ASN ND2 N 15 112.069 0.031 . 1 . . . . 118 N ND2 . 17344 1 408 . 1 1 38 38 PRO HA H 1 5.078 0.006 . 1 . . . . 119 P HA . 17344 1 409 . 1 1 38 38 PRO HB2 H 1 2.444 0.005 . 2 . . . . 119 P HB2 . 17344 1 410 . 1 1 38 38 PRO HB3 H 1 2.074 0.006 . 2 . . . . 119 P HB3 . 17344 1 411 . 1 1 38 38 PRO HG2 H 1 1.953 0.005 . 2 . . . . 119 P HG2 . 17344 1 412 . 1 1 38 38 PRO HG3 H 1 1.927 0.007 . 2 . . . . 119 P HG3 . 17344 1 413 . 1 1 38 38 PRO HD2 H 1 3.633 0.003 . 2 . . . . 119 P HD2 . 17344 1 414 . 1 1 38 38 PRO HD3 H 1 3.497 0.002 . 2 . . . . 119 P HD3 . 17344 1 415 . 1 1 38 38 PRO CA C 13 62.079 0.078 . 1 . . . . 119 P CA . 17344 1 416 . 1 1 38 38 PRO CB C 13 33.022 0.034 . 1 . . . . 119 P CB . 17344 1 417 . 1 1 38 38 PRO CG C 13 24.980 0.038 . 1 . . . . 119 P CG . 17344 1 418 . 1 1 38 38 PRO CD C 13 50.176 0.097 . 1 . . . . 119 P CD . 17344 1 419 . 1 1 39 39 PRO HA H 1 4.400 0.007 . 1 . . . . 120 P HA . 17344 1 420 . 1 1 39 39 PRO HB2 H 1 2.285 0.005 . 2 . . . . 120 P HB2 . 17344 1 421 . 1 1 39 39 PRO HB3 H 1 1.837 0.004 . 2 . . . . 120 P HB3 . 17344 1 422 . 1 1 39 39 PRO HG2 H 1 2.135 0.006 . 2 . . . . 120 P HG2 . 17344 1 423 . 1 1 39 39 PRO HG3 H 1 2.034 0.005 . 2 . . . . 120 P HG3 . 17344 1 424 . 1 1 39 39 PRO HD2 H 1 3.790 0.003 . 2 . . . . 120 P HD2 . 17344 1 425 . 1 1 39 39 PRO HD3 H 1 3.690 0.003 . 2 . . . . 120 P HD3 . 17344 1 426 . 1 1 39 39 PRO C C 13 177.632 0.005 . 1 . . . . 120 P C . 17344 1 427 . 1 1 39 39 PRO CA C 13 62.970 0.081 . 1 . . . . 120 P CA . 17344 1 428 . 1 1 39 39 PRO CB C 13 32.199 0.054 . 1 . . . . 120 P CB . 17344 1 429 . 1 1 39 39 PRO CG C 13 27.305 0.000 . 1 . . . . 120 P CG . 17344 1 430 . 1 1 39 39 PRO CD C 13 50.007 0.046 . 1 . . . . 120 P CD . 17344 1 431 . 1 1 40 40 LEU H H 1 7.462 0.008 . 1 . . . . 121 L HN . 17344 1 432 . 1 1 40 40 LEU HA H 1 4.826 0.010 . 1 . . . . 121 L HA . 17344 1 433 . 1 1 40 40 LEU HB2 H 1 1.511 0.010 . 2 . . . . 121 L HB2 . 17344 1 434 . 1 1 40 40 LEU HB3 H 1 1.445 0.010 . 2 . . . . 121 L HB3 . 17344 1 435 . 1 1 40 40 LEU HG H 1 1.739 0.007 . 1 . . . . 121 L HG . 17344 1 436 . 1 1 40 40 LEU HD11 H 1 0.643 0.005 . . . . . . 121 L QD1 . 17344 1 437 . 1 1 40 40 LEU HD12 H 1 0.643 0.005 . . . . . . 121 L QD1 . 17344 1 438 . 1 1 40 40 LEU HD13 H 1 0.643 0.005 . . . . . . 121 L QD1 . 17344 1 439 . 1 1 40 40 LEU HD21 H 1 0.907 0.004 . . . . . . 121 L QD2 . 17344 1 440 . 1 1 40 40 LEU HD22 H 1 0.907 0.004 . . . . . . 121 L QD2 . 17344 1 441 . 1 1 40 40 LEU HD23 H 1 0.907 0.004 . . . . . . 121 L QD2 . 17344 1 442 . 1 1 40 40 LEU C C 13 176.507 0.000 . 1 . . . . 121 L C . 17344 1 443 . 1 1 40 40 LEU CA C 13 51.457 0.078 . 1 . . . . 121 L CA . 17344 1 444 . 1 1 40 40 LEU CB C 13 42.908 0.059 . 1 . . . . 121 L CB . 17344 1 445 . 1 1 40 40 LEU CG C 13 26.692 0.000 . 1 . . . . 121 L CG . 17344 1 446 . 1 1 40 40 LEU CD1 C 13 25.509 0.057 . 2 . . . . 121 L CD1 . 17344 1 447 . 1 1 40 40 LEU CD2 C 13 22.741 0.048 . 2 . . . . 121 L CD2 . 17344 1 448 . 1 1 40 40 LEU N N 15 121.751 0.044 . 1 . . . . 121 L N . 17344 1 449 . 1 1 41 41 PRO HA H 1 4.381 0.005 . 1 . . . . 122 P HA . 17344 1 450 . 1 1 41 41 PRO HB2 H 1 2.247 0.015 . 2 . . . . 122 P HB2 . 17344 1 451 . 1 1 41 41 PRO HB3 H 1 2.008 0.005 . 2 . . . . 122 P HB3 . 17344 1 452 . 1 1 41 41 PRO HD2 H 1 3.892 0.005 . 2 . . . . 122 P HD2 . 17344 1 453 . 1 1 41 41 PRO HD3 H 1 3.782 0.007 . 2 . . . . 122 P HD3 . 17344 1 454 . 1 1 41 41 PRO C C 13 176.344 0.000 . 1 . . . . 122 P C . 17344 1 455 . 1 1 41 41 PRO CA C 13 63.623 0.096 . 1 . . . . 122 P CA . 17344 1 456 . 1 1 41 41 PRO CB C 13 31.985 0.066 . 1 . . . . 122 P CB . 17344 1 457 . 1 1 41 41 PRO CG C 13 27.104 0.033 . 1 . . . . 122 P CG . 17344 1 458 . 1 1 41 41 PRO CD C 13 50.291 0.069 . 1 . . . . 122 P CD . 17344 1 459 . 1 1 42 42 GLU H H 1 6.955 0.004 . 1 . . . . 123 E HN . 17344 1 460 . 1 1 42 42 GLU HA H 1 4.389 0.005 . 1 . . . . 123 E HA . 17344 1 461 . 1 1 42 42 GLU HB2 H 1 2.054 0.008 . 2 . . . . 123 E HB2 . 17344 1 462 . 1 1 42 42 GLU HB3 H 1 1.828 0.004 . 2 . . . . 123 E HB3 . 17344 1 463 . 1 1 42 42 GLU HG2 H 1 1.980 0.003 . 2 . . . . 123 E QG . 17344 1 464 . 1 1 42 42 GLU HG3 H 1 1.980 0.003 . 2 . . . . 123 E QG . 17344 1 465 . 1 1 42 42 GLU C C 13 174.607 0.002 . 1 . . . . 123 E C . 17344 1 466 . 1 1 42 42 GLU CA C 13 53.535 0.083 . 1 . . . . 123 E CA . 17344 1 467 . 1 1 42 42 GLU CB C 13 32.460 0.050 . 1 . . . . 123 E CB . 17344 1 468 . 1 1 42 42 GLU CG C 13 34.709 0.044 . 1 . . . . 123 E CG . 17344 1 469 . 1 1 42 42 GLU N N 15 113.063 0.036 . 1 . . . . 123 E N . 17344 1 470 . 1 1 43 43 ILE H H 1 8.613 0.005 . 1 . . . . 124 I HN . 17344 1 471 . 1 1 43 43 ILE HA H 1 3.838 0.008 . 1 . . . . 124 I HA . 17344 1 472 . 1 1 43 43 ILE HB H 1 1.796 0.007 . 1 . . . . 124 I HB . 17344 1 473 . 1 1 43 43 ILE HG12 H 1 1.521 0.005 . 2 . . . . 124 I HG12 . 17344 1 474 . 1 1 43 43 ILE HG13 H 1 1.176 0.012 . 2 . . . . 124 I HG13 . 17344 1 475 . 1 1 43 43 ILE HG21 H 1 0.772 0.008 . . . . . . 124 I QG2 . 17344 1 476 . 1 1 43 43 ILE HG22 H 1 0.772 0.008 . . . . . . 124 I QG2 . 17344 1 477 . 1 1 43 43 ILE HG23 H 1 0.772 0.008 . . . . . . 124 I QG2 . 17344 1 478 . 1 1 43 43 ILE HD11 H 1 0.715 0.007 . . . . . . 124 I QD1 . 17344 1 479 . 1 1 43 43 ILE HD12 H 1 0.715 0.007 . . . . . . 124 I QD1 . 17344 1 480 . 1 1 43 43 ILE HD13 H 1 0.715 0.007 . . . . . . 124 I QD1 . 17344 1 481 . 1 1 43 43 ILE C C 13 174.564 0.000 . 1 . . . . 124 I C . 17344 1 482 . 1 1 43 43 ILE CA C 13 58.684 0.113 . 1 . . . . 124 I CA . 17344 1 483 . 1 1 43 43 ILE CB C 13 37.456 0.060 . 1 . . . . 124 I CB . 17344 1 484 . 1 1 43 43 ILE CG1 C 13 27.651 0.051 . 1 . . . . 124 I CG1 . 17344 1 485 . 1 1 43 43 ILE CG2 C 13 16.706 0.069 . 1 . . . . 124 I CG2 . 17344 1 486 . 1 1 43 43 ILE CD1 C 13 11.913 0.064 . 1 . . . . 124 I CD1 . 17344 1 487 . 1 1 43 43 ILE N N 15 123.643 0.063 . 1 . . . . 124 I N . 17344 1 488 . 1 1 44 44 PRO HA H 1 4.428 0.004 . 1 . . . . 125 P HA . 17344 1 489 . 1 1 44 44 PRO HB2 H 1 2.368 0.006 . 2 . . . . 125 P HB2 . 17344 1 490 . 1 1 44 44 PRO HB3 H 1 1.905 0.004 . 2 . . . . 125 P HB3 . 17344 1 491 . 1 1 44 44 PRO HG2 H 1 1.843 0.004 . 2 . . . . 125 P HG2 . 17344 1 492 . 1 1 44 44 PRO HG3 H 1 1.822 0.004 . 2 . . . . 125 P HG3 . 17344 1 493 . 1 1 44 44 PRO HD2 H 1 3.676 0.010 . 2 . . . . 125 P HD2 . 17344 1 494 . 1 1 44 44 PRO HD3 H 1 3.189 0.009 . 2 . . . . 125 P HD3 . 17344 1 495 . 1 1 44 44 PRO C C 13 176.020 0.000 . 1 . . . . 125 P C . 17344 1 496 . 1 1 44 44 PRO CA C 13 62.784 0.084 . 1 . . . . 125 P CA . 17344 1 497 . 1 1 44 44 PRO CB C 13 32.251 0.045 . 1 . . . . 125 P CB . 17344 1 498 . 1 1 44 44 PRO CG C 13 27.345 0.113 . 1 . . . . 125 P CG . 17344 1 499 . 1 1 44 44 PRO CD C 13 50.793 0.270 . 1 . . . . 125 P CD . 17344 1 500 . 1 1 45 45 ASN H H 1 8.589 0.006 . 1 . . . . 126 N HN . 17344 1 501 . 1 1 45 45 ASN HA H 1 4.638 0.011 . 1 . . . . 126 N HA . 17344 1 502 . 1 1 45 45 ASN HB2 H 1 2.764 0.004 . 2 . . . . 126 N QB . 17344 1 503 . 1 1 45 45 ASN HB3 H 1 2.764 0.004 . 2 . . . . 126 N QB . 17344 1 504 . 1 1 45 45 ASN HD21 H 1 7.627 0.004 . 2 . . . . 126 N HD21 . 17344 1 505 . 1 1 45 45 ASN HD22 H 1 6.967 0.006 . 2 . . . . 126 N HD22 . 17344 1 506 . 1 1 45 45 ASN C C 13 176.312 0.000 . 1 . . . . 126 N C . 17344 1 507 . 1 1 45 45 ASN CA C 13 53.931 0.158 . 1 . . . . 126 N CA . 17344 1 508 . 1 1 45 45 ASN CB C 13 39.324 0.064 . 1 . . . . 126 N CB . 17344 1 509 . 1 1 45 45 ASN N N 15 119.385 0.045 . 1 . . . . 126 N N . 17344 1 510 . 1 1 45 45 ASN ND2 N 15 113.623 0.017 . 1 . . . . 126 N ND2 . 17344 1 511 . 1 1 46 46 GLY H H 1 8.232 0.008 . 1 . . . . 127 G HN . 17344 1 512 . 1 1 46 46 GLY HA2 H 1 4.208 0.009 . . . . . . 127 G HA2 . 17344 1 513 . 1 1 46 46 GLY HA3 H 1 3.847 0.006 . 2 . . . . 127 G HA3 . 17344 1 514 . 1 1 46 46 GLY C C 13 173.479 0.000 . 1 . . . . 127 G C . 17344 1 515 . 1 1 46 46 GLY CA C 13 44.440 0.022 . 1 . . . . 127 G CA . 17344 1 516 . 1 1 46 46 GLY N N 15 109.469 0.050 . 1 . . . . 127 G N . 17344 1 517 . 1 1 47 47 GLU H H 1 8.420 0.004 . 1 . . . . 128 E HN . 17344 1 518 . 1 1 47 47 GLU HA H 1 4.436 0.006 . 1 . . . . 128 E HA . 17344 1 519 . 1 1 47 47 GLU HB2 H 1 1.955 0.005 . 2 . . . . 128 E QB . 17344 1 520 . 1 1 47 47 GLU HB3 H 1 1.955 0.005 . 2 . . . . 128 E QB . 17344 1 521 . 1 1 47 47 GLU HG2 H 1 2.253 0.013 . 2 . . . . 128 E HG2 . 17344 1 522 . 1 1 47 47 GLU HG3 H 1 2.202 0.007 . 2 . . . . 128 E HG3 . 17344 1 523 . 1 1 47 47 GLU C C 13 176.315 0.000 . 1 . . . . 128 E C . 17344 1 524 . 1 1 47 47 GLU CA C 13 56.885 0.095 . 1 . . . . 128 E CA . 17344 1 525 . 1 1 47 47 GLU CB C 13 30.668 0.051 . 1 . . . . 128 E CB . 17344 1 526 . 1 1 47 47 GLU CG C 13 36.640 0.089 . 1 . . . . 128 E CG . 17344 1 527 . 1 1 47 47 GLU N N 15 122.638 0.066 . 1 . . . . 128 E N . 17344 1 528 . 1 1 48 48 TRP H H 1 9.133 0.011 . 1 . . . . 129 W HN . 17344 1 529 . 1 1 48 48 TRP HA H 1 4.531 0.006 . 1 . . . . 129 W HA . 17344 1 530 . 1 1 48 48 TRP HB2 H 1 3.308 0.019 . 2 . . . . 129 W HB2 . 17344 1 531 . 1 1 48 48 TRP HB3 H 1 2.845 0.009 . 2 . . . . 129 W HB3 . 17344 1 532 . 1 1 48 48 TRP HD1 H 1 7.337 0.004 . 1 . . . . 129 W HD1 . 17344 1 533 . 1 1 48 48 TRP HE1 H 1 9.929 0.014 . 1 . . . . 129 W HE1 . 17344 1 534 . 1 1 48 48 TRP HE3 H 1 7.400 0.009 . 1 . . . . 129 W HE3 . 17344 1 535 . 1 1 48 48 TRP HZ2 H 1 7.106 0.004 . 1 . . . . 129 W HZ2 . 17344 1 536 . 1 1 48 48 TRP HZ3 H 1 6.637 0.007 . 1 . . . . 129 W HZ3 . 17344 1 537 . 1 1 48 48 TRP HH2 H 1 6.518 0.009 . 1 . . . . 129 W HH2 . 17344 1 538 . 1 1 48 48 TRP C C 13 172.040 0.000 . 1 . . . . 129 W C . 17344 1 539 . 1 1 48 48 TRP CA C 13 60.693 0.087 . 1 . . . . 129 W CA . 17344 1 540 . 1 1 48 48 TRP CB C 13 30.867 0.010 . 1 . . . . 129 W CB . 17344 1 541 . 1 1 48 48 TRP CE3 C 13 122.047 0.069 . 1 . . . . 129 W CE3 . 17344 1 542 . 1 1 48 48 TRP CZ2 C 13 119.230 0.116 . . . . . . 129 W CZ2 . 17344 1 543 . 1 1 48 48 TRP CZ3 C 13 119.230 0.116 . . . . . . 129 W CZ3 . 17344 1 544 . 1 1 48 48 TRP CH2 C 13 122.202 0.043 . . . . . . 129 W CH2 . 17344 1 545 . 1 1 48 48 TRP N N 15 125.147 0.071 . 1 . . . . 129 W N . 17344 1 546 . 1 1 48 48 TRP NE1 N 15 130.131 0.054 . 1 . . . . 129 W NE1 . 17344 1 547 . 1 1 49 49 LEU H H 1 6.928 0.006 . 1 . . . . 130 L HN . 17344 1 548 . 1 1 49 49 LEU HA H 1 4.823 0.009 . 1 . . . . 130 L HA . 17344 1 549 . 1 1 49 49 LEU HB2 H 1 1.161 0.004 . 2 . . . . 130 L HB2 . 17344 1 550 . 1 1 49 49 LEU HB3 H 1 0.901 0.009 . 2 . . . . 130 L HB3 . 17344 1 551 . 1 1 49 49 LEU HG H 1 1.611 0.006 . 1 . . . . 130 L HG . 17344 1 552 . 1 1 49 49 LEU HD11 H 1 0.801 0.004 . . . . . . 130 L QD1 . 17344 1 553 . 1 1 49 49 LEU HD12 H 1 0.801 0.004 . . . . . . 130 L QD1 . 17344 1 554 . 1 1 49 49 LEU HD13 H 1 0.801 0.004 . . . . . . 130 L QD1 . 17344 1 555 . 1 1 49 49 LEU HD21 H 1 0.743 0.006 . . . . . . 130 L QD2 . 17344 1 556 . 1 1 49 49 LEU HD22 H 1 0.743 0.006 . . . . . . 130 L QD2 . 17344 1 557 . 1 1 49 49 LEU HD23 H 1 0.743 0.006 . . . . . . 130 L QD2 . 17344 1 558 . 1 1 49 49 LEU C C 13 175.233 0.015 . 1 . . . . 130 L C . 17344 1 559 . 1 1 49 49 LEU CA C 13 52.110 0.100 . 1 . . . . 130 L CA . 17344 1 560 . 1 1 49 49 LEU CB C 13 43.995 0.084 . 1 . . . . 130 L CB . 17344 1 561 . 1 1 49 49 LEU CG C 13 27.883 0.021 . 1 . . . . 130 L CG . 17344 1 562 . 1 1 49 49 LEU CD1 C 13 25.222 0.057 . 2 . . . . 130 L CD1 . 17344 1 563 . 1 1 49 49 LEU CD2 C 13 24.705 0.092 . 2 . . . . 130 L CD2 . 17344 1 564 . 1 1 49 49 LEU N N 15 128.002 0.044 . 1 . . . . 130 L N . 17344 1 565 . 1 1 50 50 CYS H H 1 9.067 0.004 . 1 . . . . 131 C HN . 17344 1 566 . 1 1 50 50 CYS HA H 1 3.468 0.004 . 1 . . . . 131 C HA . 17344 1 567 . 1 1 50 50 CYS HB2 H 1 3.278 0.006 . 2 . . . . 131 C HB2 . 17344 1 568 . 1 1 50 50 CYS HB3 H 1 2.394 0.006 . 2 . . . . 131 C HB3 . 17344 1 569 . 1 1 50 50 CYS C C 13 174.217 0.000 . 1 . . . . 131 C C . 17344 1 570 . 1 1 50 50 CYS CA C 13 56.843 0.050 . 1 . . . . 131 C CA . 17344 1 571 . 1 1 50 50 CYS CB C 13 30.351 0.184 . 1 . . . . 131 C CB . 17344 1 572 . 1 1 50 50 CYS N N 15 126.950 0.052 . 1 . . . . 131 C N . 17344 1 573 . 1 1 51 51 PRO HA H 1 4.195 0.009 . 1 . . . . 132 P HA . 17344 1 574 . 1 1 51 51 PRO HB2 H 1 2.405 0.003 . 2 . . . . 132 P HB2 . 17344 1 575 . 1 1 51 51 PRO HB3 H 1 1.819 0.009 . 2 . . . . 132 P HB3 . 17344 1 576 . 1 1 51 51 PRO HG2 H 1 1.929 0.004 . 2 . . . . 132 P QG . 17344 1 577 . 1 1 51 51 PRO HG3 H 1 1.929 0.004 . 2 . . . . 132 P QG . 17344 1 578 . 1 1 51 51 PRO HD2 H 1 3.349 0.004 . 2 . . . . 132 P HD2 . 17344 1 579 . 1 1 51 51 PRO HD3 H 1 3.184 0.003 . 2 . . . . 132 P HD3 . 17344 1 580 . 1 1 51 51 PRO C C 13 178.672 0.000 . 1 . . . . 132 P C . 17344 1 581 . 1 1 51 51 PRO CA C 13 65.261 0.053 . 1 . . . . 132 P CA . 17344 1 582 . 1 1 51 51 PRO CB C 13 32.336 0.025 . 1 . . . . 132 P CB . 17344 1 583 . 1 1 51 51 PRO CG C 13 27.727 0.000 . 1 . . . . 132 P CG . 17344 1 584 . 1 1 51 51 PRO CD C 13 49.998 0.022 . 1 . . . . 132 P CD . 17344 1 585 . 1 1 52 52 ARG H H 1 8.423 0.004 . 1 . . . . 133 R HN . 17344 1 586 . 1 1 52 52 ARG HA H 1 4.168 0.003 . 1 . . . . 133 R HA . 17344 1 587 . 1 1 52 52 ARG HB2 H 1 1.946 0.006 . 2 . . . . 133 R HB2 . 17344 1 588 . 1 1 52 52 ARG HB3 H 1 1.897 0.016 . 2 . . . . 133 R HB3 . 17344 1 589 . 1 1 52 52 ARG HG2 H 1 1.764 0.007 . 2 . . . . 133 R QG . 17344 1 590 . 1 1 52 52 ARG HG3 H 1 1.764 0.007 . 2 . . . . 133 R QG . 17344 1 591 . 1 1 52 52 ARG HD2 H 1 3.251 0.010 . 2 . . . . 133 R HD2 . 17344 1 592 . 1 1 52 52 ARG HD3 H 1 3.173 0.006 . 2 . . . . 133 R HD3 . 17344 1 593 . 1 1 52 52 ARG C C 13 178.030 0.000 . 1 . . . . 133 R C . 17344 1 594 . 1 1 52 52 ARG CA C 13 58.105 0.110 . 1 . . . . 133 R CA . 17344 1 595 . 1 1 52 52 ARG CB C 13 30.725 0.041 . 1 . . . . 133 R CB . 17344 1 596 . 1 1 52 52 ARG CG C 13 27.521 0.023 . 1 . . . . 133 R CG . 17344 1 597 . 1 1 52 52 ARG CD C 13 43.238 0.102 . 1 . . . . 133 R CD . 17344 1 598 . 1 1 52 52 ARG N N 15 118.031 0.058 . 1 . . . . 133 R N . 17344 1 599 . 1 1 53 53 CYS H H 1 7.941 0.004 . 1 . . . . 134 C HN . 17344 1 600 . 1 1 53 53 CYS HA H 1 4.026 0.005 . 1 . . . . 134 C HA . 17344 1 601 . 1 1 53 53 CYS HB2 H 1 2.831 0.004 . 2 . . . . 134 C HB2 . 17344 1 602 . 1 1 53 53 CYS HB3 H 1 2.632 0.007 . 2 . . . . 134 C HB3 . 17344 1 603 . 1 1 53 53 CYS C C 13 176.333 0.000 . 1 . . . . 134 C C . 17344 1 604 . 1 1 53 53 CYS CA C 13 63.041 0.025 . 1 . . . . 134 C CA . 17344 1 605 . 1 1 53 53 CYS CB C 13 30.041 0.029 . 1 . . . . 134 C CB . 17344 1 606 . 1 1 53 53 CYS N N 15 121.903 0.038 . 1 . . . . 134 C N . 17344 1 607 . 1 1 54 54 THR H H 1 7.638 0.005 . 1 . . . . 135 T HN . 17344 1 608 . 1 1 54 54 THR HA H 1 4.013 0.005 . 1 . . . . 135 T HA . 17344 1 609 . 1 1 54 54 THR HB H 1 4.054 0.005 . 1 . . . . 135 T HB . 17344 1 610 . 1 1 54 54 THR HG21 H 1 0.998 0.005 . . . . . . 135 T QG2 . 17344 1 611 . 1 1 54 54 THR HG22 H 1 0.998 0.005 . . . . . . 135 T QG2 . 17344 1 612 . 1 1 54 54 THR HG23 H 1 0.998 0.005 . . . . . . 135 T QG2 . 17344 1 613 . 1 1 54 54 THR C C 13 174.006 0.018 . 1 . . . . 135 T C . 17344 1 614 . 1 1 54 54 THR CA C 13 62.831 0.095 . 1 . . . . 135 T CA . 17344 1 615 . 1 1 54 54 THR CB C 13 69.317 0.066 . 1 . . . . 135 T CB . 17344 1 616 . 1 1 54 54 THR CG2 C 13 21.605 0.076 . 1 . . . . 135 T CG2 . 17344 1 617 . 1 1 54 54 THR N N 15 111.791 0.038 . 1 . . . . 135 T N . 17344 1 618 . 1 1 55 55 CYS H H 1 7.691 0.002 . 1 . . . . 136 C HN . 17344 1 619 . 1 1 55 55 CYS HA H 1 4.743 0.012 . 1 . . . . 136 C HA . 17344 1 620 . 1 1 55 55 CYS HB2 H 1 2.911 0.004 . 2 . . . . 136 C QB . 17344 1 621 . 1 1 55 55 CYS HB3 H 1 2.911 0.004 . 2 . . . . 136 C QB . 17344 1 622 . 1 1 55 55 CYS C C 13 172.858 0.000 . 1 . . . . 136 C C . 17344 1 623 . 1 1 55 55 CYS CA C 13 56.715 0.006 . 1 . . . . 136 C CA . 17344 1 624 . 1 1 55 55 CYS CB C 13 27.421 0.007 . 1 . . . . 136 C CB . 17344 1 625 . 1 1 55 55 CYS N N 15 122.677 0.056 . 1 . . . . 136 C N . 17344 1 626 . 1 1 56 56 PRO HA H 1 4.371 0.004 . 1 . . . . 137 P HA . 17344 1 627 . 1 1 56 56 PRO HB2 H 1 2.301 0.005 . 2 . . . . 137 P HB2 . 17344 1 628 . 1 1 56 56 PRO HB3 H 1 1.918 0.003 . 2 . . . . 137 P HB3 . 17344 1 629 . 1 1 56 56 PRO HG2 H 1 1.949 0.009 . 2 . . . . 137 P QG . 17344 1 630 . 1 1 56 56 PRO HG3 H 1 1.949 0.009 . 2 . . . . 137 P QG . 17344 1 631 . 1 1 56 56 PRO HD2 H 1 3.760 0.006 . 2 . . . . 137 P QD . 17344 1 632 . 1 1 56 56 PRO HD3 H 1 3.760 0.006 . 2 . . . . 137 P QD . 17344 1 633 . 1 1 56 56 PRO C C 13 177.058 0.000 . 1 . . . . 137 P C . 17344 1 634 . 1 1 56 56 PRO CA C 13 63.998 0.020 . 1 . . . . 137 P CA . 17344 1 635 . 1 1 56 56 PRO CB C 13 32.031 0.044 . 1 . . . . 137 P CB . 17344 1 636 . 1 1 56 56 PRO CG C 13 27.386 0.034 . 1 . . . . 137 P CG . 17344 1 637 . 1 1 56 56 PRO CD C 13 50.836 0.054 . 1 . . . . 137 P CD . 17344 1 638 . 1 1 57 57 ALA H H 1 8.223 0.004 . 1 . . . . 138 A HN . 17344 1 639 . 1 1 57 57 ALA HA H 1 4.269 0.005 . 1 . . . . 138 A HA . 17344 1 640 . 1 1 57 57 ALA HB1 H 1 1.382 0.003 . . . . . . 138 A QB . 17344 1 641 . 1 1 57 57 ALA HB2 H 1 1.382 0.003 . . . . . . 138 A QB . 17344 1 642 . 1 1 57 57 ALA HB3 H 1 1.382 0.003 . . . . . . 138 A QB . 17344 1 643 . 1 1 57 57 ALA C C 13 178.015 0.000 . 1 . . . . 138 A C . 17344 1 644 . 1 1 57 57 ALA CA C 13 52.917 0.059 . 1 . . . . 138 A CA . 17344 1 645 . 1 1 57 57 ALA CB C 13 18.981 0.042 . 1 . . . . 138 A CB . 17344 1 646 . 1 1 57 57 ALA N N 15 122.935 0.052 . 1 . . . . 138 A N . 17344 1 647 . 1 1 58 58 LEU H H 1 8.037 0.003 . 1 . . . . 139 L HN . 17344 1 648 . 1 1 58 58 LEU HA H 1 4.326 0.005 . 1 . . . . 139 L HA . 17344 1 649 . 1 1 58 58 LEU HB2 H 1 1.682 0.009 . 2 . . . . 139 L HB2 . 17344 1 650 . 1 1 58 58 LEU HB3 H 1 1.587 0.010 . 2 . . . . 139 L HB3 . 17344 1 651 . 1 1 58 58 LEU HG H 1 1.628 0.006 . 1 . . . . 139 L HG . 17344 1 652 . 1 1 58 58 LEU HD11 H 1 0.929 0.002 . . . . . . 139 L QD1 . 17344 1 653 . 1 1 58 58 LEU HD12 H 1 0.929 0.002 . . . . . . 139 L QD1 . 17344 1 654 . 1 1 58 58 LEU HD13 H 1 0.929 0.002 . . . . . . 139 L QD1 . 17344 1 655 . 1 1 58 58 LEU HD21 H 1 0.867 0.003 . . . . . . 139 L QD2 . 17344 1 656 . 1 1 58 58 LEU HD22 H 1 0.867 0.003 . . . . . . 139 L QD2 . 17344 1 657 . 1 1 58 58 LEU HD23 H 1 0.867 0.003 . . . . . . 139 L QD2 . 17344 1 658 . 1 1 58 58 LEU C C 13 177.371 0.000 . 1 . . . . 139 L C . 17344 1 659 . 1 1 58 58 LEU CA C 13 55.046 0.052 . 1 . . . . 139 L CA . 17344 1 660 . 1 1 58 58 LEU CB C 13 42.278 0.057 . 1 . . . . 139 L CB . 17344 1 661 . 1 1 58 58 LEU CG C 13 27.035 0.032 . 1 . . . . 139 L CG . 17344 1 662 . 1 1 58 58 LEU CD1 C 13 24.990 0.097 . 2 . . . . 139 L CD1 . 17344 1 663 . 1 1 58 58 LEU CD2 C 13 23.352 0.045 . 2 . . . . 139 L CD2 . 17344 1 664 . 1 1 58 58 LEU N N 15 120.510 0.029 . 1 . . . . 139 L N . 17344 1 665 . 1 1 59 59 LYS H H 1 8.084 0.003 . 1 . . . . 140 K HN . 17344 1 666 . 1 1 59 59 LYS HA H 1 4.282 0.005 . 1 . . . . 140 K HA . 17344 1 667 . 1 1 59 59 LYS HB2 H 1 1.845 0.006 . 2 . . . . 140 K HB2 . 17344 1 668 . 1 1 59 59 LYS HB3 H 1 1.802 0.009 . 2 . . . . 140 K HB3 . 17344 1 669 . 1 1 59 59 LYS HG2 H 1 1.455 0.009 . 2 . . . . 140 K QG . 17344 1 670 . 1 1 59 59 LYS HG3 H 1 1.455 0.009 . 2 . . . . 140 K QG . 17344 1 671 . 1 1 59 59 LYS HD2 H 1 1.677 0.003 . 2 . . . . 140 K QD . 17344 1 672 . 1 1 59 59 LYS HD3 H 1 1.677 0.003 . 2 . . . . 140 K QD . 17344 1 673 . 1 1 59 59 LYS HE2 H 1 2.990 0.004 . 2 . . . . 140 K QE . 17344 1 674 . 1 1 59 59 LYS HE3 H 1 2.990 0.004 . 2 . . . . 140 K QE . 17344 1 675 . 1 1 59 59 LYS C C 13 177.031 0.000 . 1 . . . . 140 K C . 17344 1 676 . 1 1 59 59 LYS CA C 13 56.503 0.132 . 1 . . . . 140 K CA . 17344 1 677 . 1 1 59 59 LYS CB C 13 33.039 0.086 . 1 . . . . 140 K CB . 17344 1 678 . 1 1 59 59 LYS CG C 13 24.737 0.064 . 1 . . . . 140 K CG . 17344 1 679 . 1 1 59 59 LYS CD C 13 29.027 0.049 . 1 . . . . 140 K CD . 17344 1 680 . 1 1 59 59 LYS CE C 13 41.960 0.162 . 1 . . . . 140 K CE . 17344 1 681 . 1 1 59 59 LYS N N 15 121.939 0.021 . 1 . . . . 140 K N . 17344 1 682 . 1 1 60 60 GLY H H 1 8.387 0.003 . 1 . . . . 141 G HN . 17344 1 683 . 1 1 60 60 GLY HA2 H 1 3.939 0.005 . 2 . . . . 141 G QA . 17344 1 684 . 1 1 60 60 GLY HA3 H 1 3.939 0.005 . 2 . . . . 141 G QA . 17344 1 685 . 1 1 60 60 GLY C C 13 173.159 0.000 . 1 . . . . 141 G C . 17344 1 686 . 1 1 60 60 GLY CA C 13 45.339 0.033 . 1 . . . . 141 G CA . 17344 1 687 . 1 1 60 60 GLY N N 15 110.881 0.028 . 1 . . . . 141 G N . 17344 1 688 . 1 1 61 61 LYS H H 1 7.797 0.004 . 1 . . . . 142 K HN . 17344 1 689 . 1 1 61 61 LYS HA H 1 4.180 0.006 . 1 . . . . 142 K HA . 17344 1 690 . 1 1 61 61 LYS HB2 H 1 1.836 0.003 . 2 . . . . 142 K HB2 . 17344 1 691 . 1 1 61 61 LYS HB3 H 1 1.709 0.006 . 2 . . . . 142 K HB3 . 17344 1 692 . 1 1 61 61 LYS HG2 H 1 1.386 0.003 . 2 . . . . 142 K QG . 17344 1 693 . 1 1 61 61 LYS HG3 H 1 1.386 0.003 . 2 . . . . 142 K QG . 17344 1 694 . 1 1 61 61 LYS HD2 H 1 1.674 0.002 . 2 . . . . 142 K QD . 17344 1 695 . 1 1 61 61 LYS HD3 H 1 1.674 0.002 . 2 . . . . 142 K QD . 17344 1 696 . 1 1 61 61 LYS HE2 H 1 2.996 0.004 . 2 . . . . 142 K QE . 17344 1 697 . 1 1 61 61 LYS HE3 H 1 2.996 0.004 . 2 . . . . 142 K QE . 17344 1 698 . 1 1 61 61 LYS CA C 13 57.340 0.111 . 1 . . . . 142 K CA . 17344 1 699 . 1 1 61 61 LYS CB C 13 33.679 0.065 . 1 . . . . 142 K CB . 17344 1 700 . 1 1 61 61 LYS CG C 13 24.811 0.039 . 1 . . . . 142 K CG . 17344 1 701 . 1 1 61 61 LYS CD C 13 29.049 0.044 . 1 . . . . 142 K CD . 17344 1 702 . 1 1 61 61 LYS CE C 13 42.213 0.000 . 1 . . . . 142 K CE . 17344 1 703 . 1 1 61 61 LYS N N 15 126.103 0.049 . 1 . . . . 142 K N . 17344 1 704 . 2 2 1 1 ALA HA H 1 4.352 0.015 . 1 . . . . 144 A HA . 17344 1 705 . 2 2 1 1 ALA HB1 H 1 1.551 0.005 . . . . . . 144 A QB . 17344 1 706 . 2 2 1 1 ALA HB2 H 1 1.551 0.005 . . . . . . 144 A QB . 17344 1 707 . 2 2 1 1 ALA HB3 H 1 1.551 0.005 . . . . . . 144 A QB . 17344 1 708 . 2 2 2 2 ARG HA H 1 4.469 0.006 . 1 . . . . 145 R HA . 17344 1 709 . 2 2 2 2 ARG HB2 H 1 1.781 0.008 . 2 . . . . 145 R HB2 . 17344 1 710 . 2 2 2 2 ARG HB3 H 1 1.714 0.006 . 2 . . . . 145 R HB3 . 17344 1 711 . 2 2 2 2 ARG HG2 H 1 1.576 0.005 . 2 . . . . 145 R QG . 17344 1 712 . 2 2 2 2 ARG HG3 H 1 1.576 0.005 . 2 . . . . 145 R QG . 17344 1 713 . 2 2 2 2 ARG HD2 H 1 3.214 0.005 . 2 . . . . 145 R HD2 . 17344 1 714 . 2 2 2 2 ARG HD3 H 1 3.115 0.006 . 2 . . . . 145 R HD3 . 17344 1 715 . 2 2 3 3 THR H H 1 7.920 0.017 . 1 . . . . 146 T HN . 17344 1 716 . 2 2 3 3 THR HA H 1 5.438 0.005 . 1 . . . . 146 T HA . 17344 1 717 . 2 2 3 3 THR HB H 1 4.137 0.007 . 1 . . . . 146 T HB . 17344 1 718 . 2 2 3 3 THR HG21 H 1 1.067 0.011 . . . . . . 146 T QG2 . 17344 1 719 . 2 2 3 3 THR HG22 H 1 1.067 0.011 . . . . . . 146 T QG2 . 17344 1 720 . 2 2 3 3 THR HG23 H 1 1.067 0.011 . . . . . . 146 T QG2 . 17344 1 721 . 2 2 4 4 LYS H H 1 8.821 0.004 . 1 . . . . 147 K HN . 17344 1 722 . 2 2 4 4 LYS HA H 1 4.576 0.004 . 1 . . . . 147 K HA . 17344 1 723 . 2 2 4 4 LYS HB2 H 1 1.636 0.005 . 2 . . . . 147 K HB2 . 17344 1 724 . 2 2 4 4 LYS HB3 H 1 1.546 0.005 . 2 . . . . 147 K HB3 . 17344 1 725 . 2 2 4 4 LYS HG2 H 1 1.178 0.005 . 2 . . . . 147 K QG . 17344 1 726 . 2 2 4 4 LYS HG3 H 1 1.178 0.005 . 2 . . . . 147 K QG . 17344 1 727 . 2 2 4 4 LYS HD2 H 1 1.479 0.001 . 2 . . . . 147 K QD . 17344 1 728 . 2 2 4 4 LYS HD3 H 1 1.479 0.001 . 2 . . . . 147 K QD . 17344 1 729 . 2 2 4 4 LYS HE2 H 1 2.723 0.010 . 2 . . . . 147 K HE2 . 17344 1 730 . 2 2 4 4 LYS HE3 H 1 2.629 0.008 . 2 . . . . 147 K HE3 . 17344 1 731 . 2 2 5 5 GLN H H 1 8.422 0.003 . 1 . . . . 148 Q HN . 17344 1 732 . 2 2 5 5 GLN HA H 1 5.218 0.006 . 1 . . . . 148 Q HA . 17344 1 733 . 2 2 5 5 GLN HB2 H 1 1.937 0.012 . 2 . . . . 148 Q QB . 17344 1 734 . 2 2 5 5 GLN HB3 H 1 1.937 0.012 . 2 . . . . 148 Q QB . 17344 1 735 . 2 2 5 5 GLN HG2 H 1 2.270 0.005 . 2 . . . . 148 Q QG . 17344 1 736 . 2 2 5 5 GLN HG3 H 1 2.270 0.005 . 2 . . . . 148 Q QG . 17344 1 737 . 2 2 5 5 GLN HE21 H 1 7.593 0.006 . 2 . . . . 148 Q HE21 . 17344 1 738 . 2 2 5 5 GLN HE22 H 1 6.863 0.006 . 2 . . . . 148 Q HE22 . 17344 1 739 . 2 2 6 6 THR H H 1 9.175 0.004 . 1 . . . . 149 T HN . 17344 1 740 . 2 2 6 6 THR HA H 1 4.554 0.002 . 1 . . . . 149 T HA . 17344 1 741 . 2 2 6 6 THR HB H 1 4.551 0.001 . 1 . . . . 149 T HB . 17344 1 742 . 2 2 6 6 THR HG21 H 1 1.087 0.015 . . . . . . 149 T QG2 . 17344 1 743 . 2 2 6 6 THR HG22 H 1 1.087 0.015 . . . . . . 149 T QG2 . 17344 1 744 . 2 2 6 6 THR HG23 H 1 1.087 0.015 . . . . . . 149 T QG2 . 17344 1 745 . 2 2 7 7 ALA H H 1 8.568 0.003 . 1 . . . . 150 A HN . 17344 1 746 . 2 2 7 7 ALA HA H 1 4.275 0.003 . 1 . . . . 150 A HA . 17344 1 747 . 2 2 7 7 ALA HB1 H 1 1.410 0.005 . . . . . . 150 A QB . 17344 1 748 . 2 2 7 7 ALA HB2 H 1 1.410 0.005 . . . . . . 150 A QB . 17344 1 749 . 2 2 7 7 ALA HB3 H 1 1.410 0.005 . . . . . . 150 A QB . 17344 1 750 . 2 2 8 8 ARG H H 1 8.382 0.003 . 1 . . . . 151 R HN . 17344 1 751 . 2 2 8 8 ARG HA H 1 4.313 0.007 . 1 . . . . 151 R HA . 17344 1 752 . 2 2 8 8 ARG HB2 H 1 2.006 0.010 . 2 . . . . 151 R HB2 . 17344 1 753 . 2 2 8 8 ARG HB3 H 1 1.723 0.010 . 2 . . . . 151 R HB3 . 17344 1 754 . 2 2 8 8 ARG HG2 H 1 1.533 0.012 . 2 . . . . 151 R QG . 17344 1 755 . 2 2 8 8 ARG HG3 H 1 1.533 0.012 . 2 . . . . 151 R QG . 17344 1 756 . 2 2 8 8 ARG HD2 H 1 3.196 0.007 . 2 . . . . 151 R QD . 17344 1 757 . 2 2 8 8 ARG HD3 H 1 3.196 0.007 . 2 . . . . 151 R QD . 17344 1 758 . 2 2 9 9 M3L HA H 1 4.293 0.009 . 1 . . . . 152 M3L HA . 17344 1 759 . 2 2 9 9 M3L HE2 H 1 3.227 0.006 . 2 . . . . 152 M3L HE2 . 17344 1 760 . 2 2 9 9 M3L HE3 H 1 3.012 0.010 . 2 . . . . 152 M3L HE3 . 17344 1 761 . 2 2 9 9 M3L H H 1 9.808 0.006 . 1 . . . . 152 M3L HN . 17344 1 762 . 2 2 9 9 M3L HB2 H 1 1.845 0.026 . 2 . . . . 152 M3L QB . 17344 1 763 . 2 2 9 9 M3L HB3 H 1 1.845 0.026 . 2 . . . . 152 M3L QB . 17344 1 764 . 2 2 9 9 M3L HD2 H 1 1.570 0.064 . 2 . . . . 152 M3L QD . 17344 1 765 . 2 2 9 9 M3L HD3 H 1 1.570 0.064 . 2 . . . . 152 M3L QD . 17344 1 766 . 2 2 9 9 M3L HG2 H 1 1.591 0.007 . 2 . . . . 152 M3L QG . 17344 1 767 . 2 2 9 9 M3L HG3 H 1 1.591 0.007 . 2 . . . . 152 M3L QG . 17344 1 768 . 2 2 9 9 M3L HM11 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 769 . 2 2 9 9 M3L HM12 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 770 . 2 2 9 9 M3L HM13 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 771 . 2 2 9 9 M3L HM21 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 772 . 2 2 9 9 M3L HM22 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 773 . 2 2 9 9 M3L HM23 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 774 . 2 2 9 9 M3L HM31 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 775 . 2 2 9 9 M3L HM32 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 776 . 2 2 9 9 M3L HM33 H 1 3.014 0.004 . 2 . . . . 152 M3L QQM . 17344 1 777 . 2 2 10 10 SER H H 1 8.607 0.005 . 1 . . . . 153 S HN . 17344 1 778 . 2 2 10 10 SER HA H 1 4.528 0.003 . 1 . . . . 153 S HA . 17344 1 779 . 2 2 10 10 SER HB2 H 1 3.929 0.003 . 2 . . . . 153 S HB2 . 17344 1 780 . 2 2 10 10 SER HB3 H 1 3.884 0.005 . 2 . . . . 153 S HB3 . 17344 1 781 . 2 2 11 11 THR H H 1 8.202 0.001 . 1 . . . . 154 T HN . 17344 1 782 . 2 2 11 11 THR HA H 1 4.390 0.002 . 1 . . . . 154 T HA . 17344 1 783 . 2 2 11 11 THR HB H 1 4.321 0.001 . 1 . . . . 154 T HB . 17344 1 784 . 2 2 11 11 THR HG21 H 1 1.217 0.001 . . . . . . 154 T QG2 . 17344 1 785 . 2 2 11 11 THR HG22 H 1 1.217 0.001 . . . . . . 154 T QG2 . 17344 1 786 . 2 2 11 11 THR HG23 H 1 1.217 0.001 . . . . . . 154 T QG2 . 17344 1 787 . 2 2 13 13 GLY H H 1 8.175 0.002 . 1 . . . . 156 G HN . 17344 1 788 . 2 2 13 13 GLY HA2 H 1 3.857 0.002 . 2 . . . . 156 G QA . 17344 1 789 . 2 2 13 13 GLY HA3 H 1 3.857 0.002 . 2 . . . . 156 G QA . 17344 1 790 . 2 2 14 14 TYR H H 1 7.574 0.001 . 1 . . . . 157 Y HN . 17344 1 791 . 2 2 14 14 TYR HA H 1 4.379 0.003 . 1 . . . . 157 Y HA . 17344 1 792 . 2 2 14 14 TYR HB2 H 1 3.056 0.001 . 2 . . . . 157 Y HB2 . 17344 1 793 . 2 2 14 14 TYR HB3 H 1 2.843 0.004 . 2 . . . . 157 Y HB3 . 17344 1 stop_ save_