data_19391 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19391 _Entry.Title ; Solution structure of MBD3 methylcytosine binding domain while bound to hydroxymethylated DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-26 _Entry.Accession_date 2013-07-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Williams . C. Jr. 19391 2 J. Scarsdale . N. . 19391 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' . 19391 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID chromatin . 19391 'DNA methylation' . 19391 MBD3 . 19391 NuRD . 19391 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19391 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 309 19391 '15N chemical shifts' 68 19391 '1H chemical shifts' 437 19391 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 . . 2014-02-03 2013-07-26 update BMRB 'update entry citation' 19391 1 . . 2013-12-09 2013-07-26 original author 'original release' 19391 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19391 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24307175 _Citation.Full_citation . _Citation.Title 'Probing the Dynamic Distribution of Bound States for Methylcytosine-binding Domains on DNA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 3 _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 1294 _Citation.Page_last 1302 _Citation.Year 2014 _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 Jason Cramer . M. . 19391 1 2 'J. Neel' Scarsdale . . . 19391 1 3 Ninad Walavalkar . M. . 19391 1 4 William Buchwald . A. . 19391 1 5 Gordon Ginder . D. . 19391 1 6 David Williams . C. Jr. 19391 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19391 _Assembly.ID 1 _Assembly.Name MBD3 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'MBD3 methylcytosine binding domain' 1 $MBD3 A . yes native no no . . . 19391 1 2 'Hydroxymethylated DNA A Strand' 2 $hDNA_A B . no native no no . . . 19391 1 3 'Hydroxymethylated DNA B Strand' 3 $hDNA_B C . no native no no . . . 19391 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MBD3 _Entity.Sf_category entity _Entity.Sf_framecode MBD3 _Entity.Entry_ID 19391 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MBD3 _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 ; GSMERKRWECPALPQGWERE EVPRRSGLSAGHRDVFYYSP SGKKFRSKPQLARYLGGSMD LSTFDFRTGKML ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8342.584 _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 2MB7 . "Solution Structure Of Mbd3 Methylcytosine Binding Domain" . . . . . 100.00 72 100.00 100.00 3.44e-44 . . . . 19391 1 2 no DBJ BAF83571 . "unnamed protein product [Homo sapiens]" . . . . . 97.22 291 100.00 100.00 1.05e-42 . . . . 19391 1 3 no DBJ BAI46781 . "methyl-CpG binding domain protein 3 [synthetic construct]" . . . . . 97.22 291 100.00 100.00 1.05e-42 . . . . 19391 1 4 no GB AAC68876 . "methyl-CpG binding domain-containing protein MBD3 [Homo sapiens]" . . . . . 97.22 291 100.00 100.00 1.05e-42 . . . . 19391 1 5 no GB AAC68877 . "methyl-CpG binding domain-containing protein MBD3 [Mus musculus]" . . . . . 97.22 285 100.00 100.00 9.21e-43 . . . . 19391 1 6 no GB AAC72104 . "methyl-CpG binding protein MBD3 [Homo sapiens]" . . . . . 97.22 291 100.00 100.00 1.05e-42 . . . . 19391 1 7 no GB AAD48909 . "methyl-CpG binding domain-containing protein 3 [Mus musculus domesticus]" . . . . . 97.22 285 100.00 100.00 9.21e-43 . . . . 19391 1 8 no GB EAW69477 . "methyl-CpG binding domain protein 3, isoform CRA_a [Homo sapiens]" . . . . . 97.22 291 100.00 100.00 1.05e-42 . . . . 19391 1 9 no REF NP_001102205 . "methyl-CpG-binding domain protein 3 [Rattus norvegicus]" . . . . . 97.22 286 100.00 100.00 9.73e-43 . . . . 19391 1 10 no REF NP_001180972 . "methyl-CpG-binding domain protein 3 [Macaca mulatta]" . . . . . 97.22 291 100.00 100.00 1.08e-42 . . . . 19391 1 11 no REF NP_001268382 . "methyl-CpG-binding domain protein 3 isoform 1 [Homo sapiens]" . . . . . 97.22 291 100.00 100.00 1.05e-42 . . . . 19391 1 12 no REF NP_038623 . "methyl-CpG-binding domain protein 3 isoform 1 [Mus musculus]" . . . . . 97.22 285 100.00 100.00 9.21e-43 . . . . 19391 1 13 no REF XP_002723919 . "PREDICTED: small conductance calcium-activated potassium channel protein 2 [Oryctolagus cuniculus]" . . . . . 97.22 881 100.00 100.00 2.11e-40 . . . . 19391 1 14 no SP O95983 . "RecName: Full=Methyl-CpG-binding domain protein 3; AltName: Full=Methyl-CpG-binding protein MBD3" . . . . . 97.22 291 100.00 100.00 1.05e-42 . . . . 19391 1 15 no SP Q9Z2D8 . "RecName: Full=Methyl-CpG-binding domain protein 3; AltName: Full=Methyl-CpG-binding protein MBD3" . . . . . 97.22 285 100.00 100.00 9.21e-43 . . . . 19391 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 19391 1 2 . SER . 19391 1 3 . MET . 19391 1 4 . GLU . 19391 1 5 . ARG . 19391 1 6 . LYS . 19391 1 7 . ARG . 19391 1 8 . TRP . 19391 1 9 . GLU . 19391 1 10 . CYS . 19391 1 11 . PRO . 19391 1 12 . ALA . 19391 1 13 . LEU . 19391 1 14 . PRO . 19391 1 15 . GLN . 19391 1 16 . GLY . 19391 1 17 . TRP . 19391 1 18 . GLU . 19391 1 19 . ARG . 19391 1 20 . GLU . 19391 1 21 . GLU . 19391 1 22 . VAL . 19391 1 23 . PRO . 19391 1 24 . ARG . 19391 1 25 . ARG . 19391 1 26 . SER . 19391 1 27 . GLY . 19391 1 28 . LEU . 19391 1 29 . SER . 19391 1 30 . ALA . 19391 1 31 . GLY . 19391 1 32 . HIS . 19391 1 33 . ARG . 19391 1 34 . ASP . 19391 1 35 . VAL . 19391 1 36 . PHE . 19391 1 37 . TYR . 19391 1 38 . TYR . 19391 1 39 . SER . 19391 1 40 . PRO . 19391 1 41 . SER . 19391 1 42 . GLY . 19391 1 43 . LYS . 19391 1 44 . LYS . 19391 1 45 . PHE . 19391 1 46 . ARG . 19391 1 47 . SER . 19391 1 48 . LYS . 19391 1 49 . PRO . 19391 1 50 . GLN . 19391 1 51 . LEU . 19391 1 52 . ALA . 19391 1 53 . ARG . 19391 1 54 . TYR . 19391 1 55 . LEU . 19391 1 56 . GLY . 19391 1 57 . GLY . 19391 1 58 . SER . 19391 1 59 . MET . 19391 1 60 . ASP . 19391 1 61 . LEU . 19391 1 62 . SER . 19391 1 63 . THR . 19391 1 64 . PHE . 19391 1 65 . ASP . 19391 1 66 . PHE . 19391 1 67 . ARG . 19391 1 68 . THR . 19391 1 69 . GLY . 19391 1 70 . LYS . 19391 1 71 . MET . 19391 1 72 . LEU . 19391 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 19391 1 . SER 2 2 19391 1 . MET 3 3 19391 1 . GLU 4 4 19391 1 . ARG 5 5 19391 1 . LYS 6 6 19391 1 . ARG 7 7 19391 1 . TRP 8 8 19391 1 . GLU 9 9 19391 1 . CYS 10 10 19391 1 . PRO 11 11 19391 1 . ALA 12 12 19391 1 . LEU 13 13 19391 1 . PRO 14 14 19391 1 . GLN 15 15 19391 1 . GLY 16 16 19391 1 . TRP 17 17 19391 1 . GLU 18 18 19391 1 . ARG 19 19 19391 1 . GLU 20 20 19391 1 . GLU 21 21 19391 1 . VAL 22 22 19391 1 . PRO 23 23 19391 1 . ARG 24 24 19391 1 . ARG 25 25 19391 1 . SER 26 26 19391 1 . GLY 27 27 19391 1 . LEU 28 28 19391 1 . SER 29 29 19391 1 . ALA 30 30 19391 1 . GLY 31 31 19391 1 . HIS 32 32 19391 1 . ARG 33 33 19391 1 . ASP 34 34 19391 1 . VAL 35 35 19391 1 . PHE 36 36 19391 1 . TYR 37 37 19391 1 . TYR 38 38 19391 1 . SER 39 39 19391 1 . PRO 40 40 19391 1 . SER 41 41 19391 1 . GLY 42 42 19391 1 . LYS 43 43 19391 1 . LYS 44 44 19391 1 . PHE 45 45 19391 1 . ARG 46 46 19391 1 . SER 47 47 19391 1 . LYS 48 48 19391 1 . PRO 49 49 19391 1 . GLN 50 50 19391 1 . LEU 51 51 19391 1 . ALA 52 52 19391 1 . ARG 53 53 19391 1 . TYR 54 54 19391 1 . LEU 55 55 19391 1 . GLY 56 56 19391 1 . GLY 57 57 19391 1 . SER 58 58 19391 1 . MET 59 59 19391 1 . ASP 60 60 19391 1 . LEU 61 61 19391 1 . SER 62 62 19391 1 . THR 63 63 19391 1 . PHE 64 64 19391 1 . ASP 65 65 19391 1 . PHE 66 66 19391 1 . ARG 67 67 19391 1 . THR 68 68 19391 1 . GLY 69 69 19391 1 . LYS 70 70 19391 1 . MET 71 71 19391 1 . LEU 72 72 19391 1 stop_ save_ save_hDNA_A _Entity.Sf_category entity _Entity.Sf_framecode hDNA_A _Entity.Entry_ID 19391 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name hDNA_A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GAGGCGCTXGGCGGCAG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _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 1 DG . 19391 2 2 2 DA . 19391 2 3 3 DG . 19391 2 4 4 DG . 19391 2 5 5 DC . 19391 2 6 6 DG . 19391 2 7 7 DC . 19391 2 8 8 DT . 19391 2 9 9 5HC . 19391 2 10 10 DG . 19391 2 11 11 DG . 19391 2 12 12 DC . 19391 2 13 13 DG . 19391 2 14 14 DG . 19391 2 15 15 DC . 19391 2 16 16 DA . 19391 2 17 17 DG . 19391 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 . DG 1 1 19391 2 . DA 2 2 19391 2 . DG 3 3 19391 2 . DG 4 4 19391 2 . DC 5 5 19391 2 . DG 6 6 19391 2 . DC 7 7 19391 2 . DT 8 8 19391 2 . 5HC 9 9 19391 2 . DG 10 10 19391 2 . DG 11 11 19391 2 . DC 12 12 19391 2 . DG 13 13 19391 2 . DG 14 14 19391 2 . DC 15 15 19391 2 . DA 16 16 19391 2 . DG 17 17 19391 2 stop_ save_ save_hDNA_B _Entity.Sf_category entity _Entity.Sf_framecode hDNA_B _Entity.Entry_ID 19391 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name hDNA_B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CTGCCGCXGAGCGCCTC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _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 1 DC . 19391 3 2 2 DT . 19391 3 3 3 DG . 19391 3 4 4 DC . 19391 3 5 5 DC . 19391 3 6 6 DG . 19391 3 7 7 DC . 19391 3 8 8 5HC . 19391 3 9 9 DG . 19391 3 10 10 DA . 19391 3 11 11 DG . 19391 3 12 12 DC . 19391 3 13 13 DG . 19391 3 14 14 DC . 19391 3 15 15 DC . 19391 3 16 16 DT . 19391 3 17 17 DC . 19391 3 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 . DC 1 1 19391 3 . DT 2 2 19391 3 . DG 3 3 19391 3 . DC 4 4 19391 3 . DC 5 5 19391 3 . DG 6 6 19391 3 . DC 7 7 19391 3 . 5HC 8 8 19391 3 . DG 9 9 19391 3 . DA 10 10 19391 3 . DG 11 11 19391 3 . DC 12 12 19391 3 . DG 13 13 19391 3 . DC 14 14 19391 3 . DC 15 15 19391 3 . DT 16 16 19391 3 . DC 17 17 19391 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 19391 _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 $MBD3 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19391 1 2 2 $hDNA_A . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19391 1 3 3 $hDNA_B . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19391 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 19391 _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 $MBD3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET32a . . . . . . 19391 1 2 2 $hDNA_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19391 1 3 3 $hDNA_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19391 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5HC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5HC _Chem_comp.Entry_ID 19391 _Chem_comp.ID 5HC _Chem_comp.Provenance PDB _Chem_comp.Name '2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 5HC _Chem_comp.PDB_code 5HC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-01-11 _Chem_comp.Modified_date 2013-01-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 5HC _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 _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 DC _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N3 O8 P' _Chem_comp.Formula_weight 337.223 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4GLC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BTIWPBKNTZFNRI-XLPZGREQSA-N InChIKey InChI 1.03 19391 5HC C1C(C(OC1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19391 5HC C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19391 5HC InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 InChI InChI 1.03 19391 5HC NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.370 19391 5HC NC1=NC(=O)N(C=C1CO)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.370 19391 5HC O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)CO)CC2O SMILES ACDLabs 12.01 19391 5HC 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 '2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 19391 5HC '[(2R,3S,5R)-5-[4-azanyl-5-(hydroxymethyl)-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19391 5HC 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 P P P P . P . . N 0 . . . 1 no no . . . . -12.034 . 5.599 . -19.575 . -4.516 1.030 -0.276 1 . 19391 5HC OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -13.504 . 5.422 . -19.477 . -5.616 0.094 0.048 2 . 19391 5HC OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -11.289 . 6.307 . -18.501 . -4.258 2.009 0.975 3 . 19391 5HC O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -11.381 . 4.165 . -19.775 . -3.176 0.194 -0.590 4 . 19391 5HC C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -12.022 . 3.221 . -20.643 . -2.621 -0.757 0.319 5 . 19391 5HC C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -11.100 . 2.054 . -20.896 . -1.355 -1.365 -0.288 6 . 19391 5HC O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -9.797 . 2.476 . -21.343 . -0.299 -0.382 -0.338 7 . 19391 5HC C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -10.855 . 1.230 . -19.635 . -0.807 -2.487 0.623 8 . 19391 5HC O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -11.810 . 0.167 . -19.574 . -1.218 -3.768 0.141 9 . 19391 5HC C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -9.442 . 0.743 . -19.755 . 0.727 -2.336 0.521 10 . 19391 5HC C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -8.788 . 1.626 . -20.790 . 0.924 -1.142 -0.439 11 . 19391 5HC N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -7.749 . 2.536 . -20.273 . 2.066 -0.329 -0.013 12 . 19391 5HC C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -6.417 . 2.142 . -20.350 . 2.050 0.269 1.192 13 . 19391 5HC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -6.154 . 1.046 . -20.846 . 1.081 0.128 1.919 14 . 19391 5HC N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -5.449 . 2.970 . -19.880 . 3.075 1.013 1.604 15 . 19391 5HC C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -5.769 . 4.144 . -19.352 . 4.141 1.184 0.834 16 . 19391 5HC N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -4.780 . 4.930 . -18.900 . 5.194 1.954 1.271 17 . 19391 5HC C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -7.127 . 4.577 . -19.259 . 4.190 0.570 -0.435 18 . 19391 5HC C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . -7.456 . 5.904 . -18.663 . 5.391 0.751 -1.326 19 . 19391 5HC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -6.932 . 6.095 . -17.352 . 5.192 0.032 -2.546 20 . 19391 5HC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -8.069 . 3.750 . -19.728 . 3.142 -0.187 -0.837 21 . 19391 5HC OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -11.730 . 6.385 . -20.943 . -4.919 1.904 -1.567 22 . 19391 5HC HOP2 HOP2 HOP2 H1 . H . . N 0 . . . 0 no no . . . . -11.895 . 6.584 . -17.824 . -3.548 2.650 0.833 23 . 19391 5HC H5' H5' H5' H2 . H . . N 0 . . . 1 no no . . . . -12.264 . 3.709 . -21.599 . -2.372 -0.261 1.257 24 . 19391 5HC H5'' H5'' H5'' H3 . H . . N 0 . . . 0 no no . . . . -12.947 . 2.860 . -20.171 . -3.349 -1.546 0.509 25 . 19391 5HC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -11.557 . 1.402 . -21.655 . -1.563 -1.754 -1.285 26 . 19391 5HC H3' H3' H3' H5 . H . . N 0 . . . 1 no no . . . . -10.946 . 1.882 . -18.754 . -1.140 -2.341 1.650 27 . 19391 5HC HO3' HO3' HO3' H6 . H . . N 0 . . . 0 no yes . . . . -11.661 . -0.349 . -18.790 . -0.901 -4.509 0.676 28 . 19391 5HC H2' H2' H2' H7 . H . . N 0 . . . 1 no no . . . . -9.425 . -0.307 . -20.082 . 1.155 -2.115 1.499 29 . 19391 5HC H2'' H2'' H2'' H8 . H . . N 0 . . . 0 no no . . . . -8.922 . 0.835 . -18.790 . 1.173 -3.240 0.106 30 . 19391 5HC H1' H1' H1' H9 . H . . N 0 . . . 1 no no . . . . -8.357 . 0.992 . -21.579 . 1.070 -1.494 -1.460 31 . 19391 5HC HN41 HN41 HN41 H10 . H . . N 0 . . . 0 no no . . . . -3.830 . 4.626 . -18.966 . 5.158 2.374 2.144 32 . 19391 5HC HN42 HN42 HN42 H11 . H . . N 0 . . . 0 no no . . . . -4.993 . 5.820 . -18.497 . 5.973 2.077 0.705 33 . 19391 5HC H5M2 H5M2 H5M2 H12 . H . . N 0 . . . 0 no no . . . . -7.047 . 6.688 . -19.317 . 5.525 1.810 -1.546 34 . 19391 5HC H5M1 H5M1 H5M1 H13 . H . . N 0 . . . 0 no no . . . . -8.551 . 6.000 . -18.616 . 6.279 0.369 -0.821 35 . 19391 5HC HO5 HO5 HO5 H14 . H . . N 0 . . . 1 no no . . . . -7.178 . 6.956 . -17.035 . 5.928 0.104 -3.169 36 . 19391 5HC H6 H6 H6 H15 . H . . N 0 . . . 1 no no . . . . -9.106 . 4.048 . -19.675 . 3.158 -0.671 -1.803 37 . 19391 5HC HOP3 HOP3 HOP3 H16 . H . . N 0 . . . 0 no no . . . . -12.547 . 6.567 . -21.393 . -5.719 2.434 -1.449 38 . 19391 5HC 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 O4' C4' no N 1 . 19391 5HC 2 . SING O4' C1' no N 2 . 19391 5HC 3 . SING C4' C5' no N 3 . 19391 5HC 4 . SING C4' C3' no N 4 . 19391 5HC 5 . DOUB O2 C2 no N 5 . 19391 5HC 6 . SING C1' N1 no N 6 . 19391 5HC 7 . SING C1' C2' no N 7 . 19391 5HC 8 . SING C5' O5' no N 8 . 19391 5HC 9 . SING C2 N1 no N 9 . 19391 5HC 10 . SING C2 N3 no N 10 . 19391 5HC 11 . SING N1 C6 no N 11 . 19391 5HC 12 . DOUB N3 C4 no N 12 . 19391 5HC 13 . SING O5' P no N 13 . 19391 5HC 14 . SING C2' C3' no N 14 . 19391 5HC 15 . DOUB C6 C5 no N 15 . 19391 5HC 16 . SING C3' O3' no N 16 . 19391 5HC 17 . DOUB P OP1 no N 17 . 19391 5HC 18 . SING P OP2 no N 18 . 19391 5HC 19 . SING C4 C5 no N 19 . 19391 5HC 20 . SING C4 N4 no N 20 . 19391 5HC 21 . SING C5 C5M no N 21 . 19391 5HC 22 . SING C5M O5 no N 22 . 19391 5HC 23 . SING P OP3 no N 23 . 19391 5HC 24 . SING OP2 HOP2 no N 24 . 19391 5HC 25 . SING C5' H5' no N 25 . 19391 5HC 26 . SING C5' H5'' no N 26 . 19391 5HC 27 . SING C4' H4 no N 27 . 19391 5HC 28 . SING C3' H3' no N 28 . 19391 5HC 29 . SING O3' HO3' no N 29 . 19391 5HC 30 . SING C2' H2' no N 30 . 19391 5HC 31 . SING C2' H2'' no N 31 . 19391 5HC 32 . SING C1' H1' no N 32 . 19391 5HC 33 . SING N4 HN41 no N 33 . 19391 5HC 34 . SING N4 HN42 no N 34 . 19391 5HC 35 . SING C5M H5M2 no N 35 . 19391 5HC 36 . SING C5M H5M1 no N 36 . 19391 5HC 37 . SING O5 HO5 no N 37 . 19391 5HC 38 . SING C6 H6 no N 38 . 19391 5HC 39 . SING OP3 HOP3 no N 39 . 19391 5HC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19391 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MBD3 '[U-99% 13C; U-99% 15N]' . . 1 $MBD3 . . . 0.5 1.0 mM . . . . 19391 1 2 hDNA_A 'natural abundance' . . 2 $hDNA_A . . . 0.6 1.1 mM . . . . 19391 1 3 hDNA_B 'natural abundance' . . 3 $hDNA_B . . . 0.6 1.1 mM . . . . 19391 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19391 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19391 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19391 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 19391 1 pH 6.5 . pH 19391 1 pressure 1 . atm 19391 1 temperature 298 . K 19391 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19391 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19391 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19391 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19391 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19391 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19391 2 stop_ save_ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 19391 _Software.ID 3 _Software.Name CCPN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken, Boucher, Stevens, Fogh, Pajon, Llinas, Ulrich, Markley, Ionides, and Laue' . . 19391 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19391 3 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 19391 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19391 _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 . 700 . . . 19391 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 19391 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19391 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 19391 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19391 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19391 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19391 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 19391 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19391 1 2 '3D CBCA(CO)NH' . . . 19391 1 3 '3D HNCO' . . . 19391 1 5 '3D HNCACB' . . . 19391 1 6 '3D HBHA(CO)NH' . . . 19391 1 7 '3D HCCH-TOCSY' . . . 19391 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 4.500 0.008 . 1 . . . A 2 SER HA . 19391 1 2 . 1 1 2 2 SER HB2 H 1 3.885 0.010 . 1 . . . A 2 SER HB2 . 19391 1 3 . 1 1 2 2 SER C C 13 174.803 0.001 . 1 . . . A 2 SER C . 19391 1 4 . 1 1 2 2 SER CA C 13 58.624 0.055 . 1 . . . A 2 SER CA . 19391 1 5 . 1 1 2 2 SER CB C 13 63.986 0.029 . 1 . . . A 2 SER CB . 19391 1 6 . 1 1 3 3 MET H H 1 8.636 0.003 . 1 . . . A 3 MET H . 19391 1 7 . 1 1 3 3 MET HA H 1 4.546 0.005 . 1 . . . A 3 MET HA . 19391 1 8 . 1 1 3 3 MET HB2 H 1 2.013 0.008 . 2 . . . A 3 MET HB2 . 19391 1 9 . 1 1 3 3 MET HB3 H 1 2.119 0.005 . 2 . . . A 3 MET HB3 . 19391 1 10 . 1 1 3 3 MET HG2 H 1 2.622 0.001 . 2 . . . A 3 MET HG2 . 19391 1 11 . 1 1 3 3 MET HG3 H 1 2.541 0.005 . 2 . . . A 3 MET HG3 . 19391 1 12 . 1 1 3 3 MET HE1 H 1 2.100 0.000 . 1 . . . A 3 MET HE1 . 19391 1 13 . 1 1 3 3 MET HE2 H 1 2.100 0.000 . 1 . . . A 3 MET HE2 . 19391 1 14 . 1 1 3 3 MET HE3 H 1 2.100 0.000 . 1 . . . A 3 MET HE3 . 19391 1 15 . 1 1 3 3 MET C C 13 175.969 0.004 . 1 . . . A 3 MET C . 19391 1 16 . 1 1 3 3 MET CA C 13 55.560 0.084 . 1 . . . A 3 MET CA . 19391 1 17 . 1 1 3 3 MET CB C 13 32.667 0.110 . 1 . . . A 3 MET CB . 19391 1 18 . 1 1 3 3 MET CG C 13 32.148 0.071 . 1 . . . A 3 MET CG . 19391 1 19 . 1 1 3 3 MET CE C 13 16.983 0.000 . 1 . . . A 3 MET CE . 19391 1 20 . 1 1 3 3 MET N N 15 122.348 0.037 . 1 . . . A 3 MET N . 19391 1 21 . 1 1 4 4 GLU H H 1 8.337 0.006 . 1 . . . A 4 GLU H . 19391 1 22 . 1 1 4 4 GLU HA H 1 4.303 0.003 . 1 . . . A 4 GLU HA . 19391 1 23 . 1 1 4 4 GLU HB2 H 1 2.040 0.009 . 2 . . . A 4 GLU HB2 . 19391 1 24 . 1 1 4 4 GLU HB3 H 1 1.925 0.007 . 2 . . . A 4 GLU HB3 . 19391 1 25 . 1 1 4 4 GLU HG3 H 1 2.241 0.005 . 1 . . . A 4 GLU HG3 . 19391 1 26 . 1 1 4 4 GLU C C 13 175.884 0.000 . 1 . . . A 4 GLU C . 19391 1 27 . 1 1 4 4 GLU CA C 13 56.531 0.047 . 1 . . . A 4 GLU CA . 19391 1 28 . 1 1 4 4 GLU CB C 13 30.594 0.055 . 1 . . . A 4 GLU CB . 19391 1 29 . 1 1 4 4 GLU CG C 13 36.384 0.024 . 1 . . . A 4 GLU CG . 19391 1 30 . 1 1 4 4 GLU N N 15 121.792 0.058 . 1 . . . A 4 GLU N . 19391 1 31 . 1 1 5 5 ARG H H 1 8.319 0.008 . 1 . . . A 5 ARG H . 19391 1 32 . 1 1 5 5 ARG HA H 1 4.529 0.013 . 1 . . . A 5 ARG HA . 19391 1 33 . 1 1 5 5 ARG HB2 H 1 1.809 0.010 . 2 . . . A 5 ARG HB2 . 19391 1 34 . 1 1 5 5 ARG HB3 H 1 1.731 0.007 . 2 . . . A 5 ARG HB3 . 19391 1 35 . 1 1 5 5 ARG HG2 H 1 1.467 0.008 . 2 . . . A 5 ARG HG2 . 19391 1 36 . 1 1 5 5 ARG HG3 H 1 1.606 0.015 . 2 . . . A 5 ARG HG3 . 19391 1 37 . 1 1 5 5 ARG HD3 H 1 3.079 0.011 . 1 . . . A 5 ARG HD3 . 19391 1 38 . 1 1 5 5 ARG C C 13 175.556 0.008 . 1 . . . A 5 ARG C . 19391 1 39 . 1 1 5 5 ARG CA C 13 56.007 0.069 . 1 . . . A 5 ARG CA . 19391 1 40 . 1 1 5 5 ARG CB C 13 31.177 0.073 . 1 . . . A 5 ARG CB . 19391 1 41 . 1 1 5 5 ARG CG C 13 27.165 0.063 . 1 . . . A 5 ARG CG . 19391 1 42 . 1 1 5 5 ARG CD C 13 43.522 0.030 . 1 . . . A 5 ARG CD . 19391 1 43 . 1 1 5 5 ARG N N 15 122.592 0.020 . 1 . . . A 5 ARG N . 19391 1 44 . 1 1 6 6 LYS H H 1 8.372 0.008 . 1 . . . A 6 LYS H . 19391 1 45 . 1 1 6 6 LYS HA H 1 4.405 0.003 . 1 . . . A 6 LYS HA . 19391 1 46 . 1 1 6 6 LYS HB2 H 1 1.629 0.008 . 1 . . . A 6 LYS HB2 . 19391 1 47 . 1 1 6 6 LYS HG2 H 1 1.204 0.006 . 1 . . . A 6 LYS HG2 . 19391 1 48 . 1 1 6 6 LYS HD2 H 1 1.609 0.013 . 1 . . . A 6 LYS HD2 . 19391 1 49 . 1 1 6 6 LYS HE2 H 1 2.770 0.003 . 1 . . . A 6 LYS HE2 . 19391 1 50 . 1 1 6 6 LYS C C 13 174.335 0.010 . 1 . . . A 6 LYS C . 19391 1 51 . 1 1 6 6 LYS CA C 13 55.587 0.059 . 1 . . . A 6 LYS CA . 19391 1 52 . 1 1 6 6 LYS CB C 13 34.698 0.036 . 1 . . . A 6 LYS CB . 19391 1 53 . 1 1 6 6 LYS CG C 13 24.664 0.045 . 1 . . . A 6 LYS CG . 19391 1 54 . 1 1 6 6 LYS CD C 13 28.970 0.037 . 1 . . . A 6 LYS CD . 19391 1 55 . 1 1 6 6 LYS CE C 13 42.190 0.003 . 1 . . . A 6 LYS CE . 19391 1 56 . 1 1 6 6 LYS N N 15 123.750 0.045 . 1 . . . A 6 LYS N . 19391 1 57 . 1 1 7 7 ARG H H 1 7.894 0.005 . 1 . . . A 7 ARG H . 19391 1 58 . 1 1 7 7 ARG HA H 1 5.025 0.010 . 1 . . . A 7 ARG HA . 19391 1 59 . 1 1 7 7 ARG HB2 H 1 1.627 0.008 . 2 . . . A 7 ARG HB2 . 19391 1 60 . 1 1 7 7 ARG HB3 H 1 1.539 0.005 . 2 . . . A 7 ARG HB3 . 19391 1 61 . 1 1 7 7 ARG HG2 H 1 1.350 0.007 . 2 . . . A 7 ARG HG2 . 19391 1 62 . 1 1 7 7 ARG HG3 H 1 1.446 0.020 . 2 . . . A 7 ARG HG3 . 19391 1 63 . 1 1 7 7 ARG HD2 H 1 2.760 0.015 . 2 . . . A 7 ARG HD2 . 19391 1 64 . 1 1 7 7 ARG HD3 H 1 2.700 0.016 . 2 . . . A 7 ARG HD3 . 19391 1 65 . 1 1 7 7 ARG C C 13 174.998 0.017 . 1 . . . A 7 ARG C . 19391 1 66 . 1 1 7 7 ARG CA C 13 54.877 0.039 . 1 . . . A 7 ARG CA . 19391 1 67 . 1 1 7 7 ARG CB C 13 33.085 0.001 . 1 . . . A 7 ARG CB . 19391 1 68 . 1 1 7 7 ARG CG C 13 27.302 0.057 . 1 . . . A 7 ARG CG . 19391 1 69 . 1 1 7 7 ARG CD C 13 43.838 0.078 . 1 . . . A 7 ARG CD . 19391 1 70 . 1 1 7 7 ARG N N 15 121.789 0.033 . 1 . . . A 7 ARG N . 19391 1 71 . 1 1 8 8 TRP H H 1 9.002 0.007 . 1 . . . A 8 TRP H . 19391 1 72 . 1 1 8 8 TRP HA H 1 4.971 0.012 . 1 . . . A 8 TRP HA . 19391 1 73 . 1 1 8 8 TRP HB2 H 1 3.066 0.005 . 2 . . . A 8 TRP HB2 . 19391 1 74 . 1 1 8 8 TRP HB3 H 1 3.529 0.006 . 2 . . . A 8 TRP HB3 . 19391 1 75 . 1 1 8 8 TRP HD1 H 1 7.314 0.005 . 1 . . . A 8 TRP HD1 . 19391 1 76 . 1 1 8 8 TRP HE1 H 1 10.129 0.005 . 1 . . . A 8 TRP HE1 . 19391 1 77 . 1 1 8 8 TRP HE3 H 1 7.728 0.003 . 1 . . . A 8 TRP HE3 . 19391 1 78 . 1 1 8 8 TRP HZ2 H 1 7.474 0.002 . 1 . . . A 8 TRP HZ2 . 19391 1 79 . 1 1 8 8 TRP HZ3 H 1 7.074 0.006 . 1 . . . A 8 TRP HZ3 . 19391 1 80 . 1 1 8 8 TRP HH2 H 1 7.184 0.006 . 1 . . . A 8 TRP HH2 . 19391 1 81 . 1 1 8 8 TRP C C 13 175.679 0.002 . 1 . . . A 8 TRP C . 19391 1 82 . 1 1 8 8 TRP CA C 13 56.342 0.058 . 1 . . . A 8 TRP CA . 19391 1 83 . 1 1 8 8 TRP CB C 13 33.044 0.095 . 1 . . . A 8 TRP CB . 19391 1 84 . 1 1 8 8 TRP CD1 C 13 127.592 0.020 . 1 . . . A 8 TRP CD1 . 19391 1 85 . 1 1 8 8 TRP CE3 C 13 121.189 0.058 . 1 . . . A 8 TRP CE3 . 19391 1 86 . 1 1 8 8 TRP CZ2 C 13 114.535 0.015 . 1 . . . A 8 TRP CZ2 . 19391 1 87 . 1 1 8 8 TRP CZ3 C 13 121.933 0.000 . 1 . . . A 8 TRP CZ3 . 19391 1 88 . 1 1 8 8 TRP N N 15 122.774 0.093 . 1 . . . A 8 TRP N . 19391 1 89 . 1 1 8 8 TRP NE1 N 15 129.085 0.033 . 1 . . . A 8 TRP NE1 . 19391 1 90 . 1 1 9 9 GLU H H 1 8.879 0.006 . 1 . . . A 9 GLU H . 19391 1 91 . 1 1 9 9 GLU HA H 1 4.474 0.009 . 1 . . . A 9 GLU HA . 19391 1 92 . 1 1 9 9 GLU HB2 H 1 2.129 0.018 . 2 . . . A 9 GLU HB2 . 19391 1 93 . 1 1 9 9 GLU HB3 H 1 2.161 0.013 . 2 . . . A 9 GLU HB3 . 19391 1 94 . 1 1 9 9 GLU HG3 H 1 2.324 0.005 . 1 . . . A 9 GLU HG3 . 19391 1 95 . 1 1 9 9 GLU C C 13 176.133 0.006 . 1 . . . A 9 GLU C . 19391 1 96 . 1 1 9 9 GLU CA C 13 57.487 0.061 . 1 . . . A 9 GLU CA . 19391 1 97 . 1 1 9 9 GLU CB C 13 30.254 0.100 . 1 . . . A 9 GLU CB . 19391 1 98 . 1 1 9 9 GLU CG C 13 36.421 0.015 . 1 . . . A 9 GLU CG . 19391 1 99 . 1 1 9 9 GLU N N 15 121.587 0.055 . 1 . . . A 9 GLU N . 19391 1 100 . 1 1 10 10 CYS H H 1 8.351 0.007 . 1 . . . A 10 CYS H . 19391 1 101 . 1 1 10 10 CYS HA H 1 5.225 0.014 . 1 . . . A 10 CYS HA . 19391 1 102 . 1 1 10 10 CYS HB2 H 1 2.920 0.012 . 2 . . . A 10 CYS HB2 . 19391 1 103 . 1 1 10 10 CYS HB3 H 1 2.833 0.016 . 2 . . . A 10 CYS HB3 . 19391 1 104 . 1 1 10 10 CYS C C 13 173.480 0.000 . 1 . . . A 10 CYS C . 19391 1 105 . 1 1 10 10 CYS CA C 13 56.051 0.098 . 1 . . . A 10 CYS CA . 19391 1 106 . 1 1 10 10 CYS CB C 13 28.275 0.040 . 1 . . . A 10 CYS CB . 19391 1 107 . 1 1 10 10 CYS N N 15 122.770 0.105 . 1 . . . A 10 CYS N . 19391 1 108 . 1 1 11 11 PRO HA H 1 4.644 0.007 . 1 . . . A 11 PRO HA . 19391 1 109 . 1 1 11 11 PRO HB2 H 1 2.451 0.006 . 2 . . . A 11 PRO HB2 . 19391 1 110 . 1 1 11 11 PRO HB3 H 1 2.088 0.013 . 2 . . . A 11 PRO HB3 . 19391 1 111 . 1 1 11 11 PRO HG3 H 1 2.090 0.010 . 1 . . . A 11 PRO HG3 . 19391 1 112 . 1 1 11 11 PRO HD2 H 1 4.091 0.009 . 2 . . . A 11 PRO HD2 . 19391 1 113 . 1 1 11 11 PRO HD3 H 1 3.882 0.008 . 2 . . . A 11 PRO HD3 . 19391 1 114 . 1 1 11 11 PRO C C 13 176.160 0.000 . 1 . . . A 11 PRO C . 19391 1 115 . 1 1 11 11 PRO CA C 13 64.764 0.042 . 1 . . . A 11 PRO CA . 19391 1 116 . 1 1 11 11 PRO CB C 13 32.205 0.051 . 1 . . . A 11 PRO CB . 19391 1 117 . 1 1 11 11 PRO CG C 13 27.171 0.073 . 1 . . . A 11 PRO CG . 19391 1 118 . 1 1 11 11 PRO CD C 13 51.580 0.074 . 1 . . . A 11 PRO CD . 19391 1 119 . 1 1 12 12 ALA H H 1 7.635 0.003 . 1 . . . A 12 ALA H . 19391 1 120 . 1 1 12 12 ALA HA H 1 4.264 0.002 . 1 . . . A 12 ALA HA . 19391 1 121 . 1 1 12 12 ALA HB1 H 1 1.497 0.008 . 1 . . . A 12 ALA HB1 . 19391 1 122 . 1 1 12 12 ALA HB2 H 1 1.497 0.008 . 1 . . . A 12 ALA HB2 . 19391 1 123 . 1 1 12 12 ALA HB3 H 1 1.497 0.008 . 1 . . . A 12 ALA HB3 . 19391 1 124 . 1 1 12 12 ALA C C 13 176.998 0.000 . 1 . . . A 12 ALA C . 19391 1 125 . 1 1 12 12 ALA CA C 13 53.174 0.055 . 1 . . . A 12 ALA CA . 19391 1 126 . 1 1 12 12 ALA CB C 13 20.196 0.063 . 1 . . . A 12 ALA CB . 19391 1 127 . 1 1 12 12 ALA N N 15 118.459 0.041 . 1 . . . A 12 ALA N . 19391 1 128 . 1 1 13 13 LEU H H 1 7.449 0.005 . 1 . . . A 13 LEU H . 19391 1 129 . 1 1 13 13 LEU HA H 1 4.315 0.006 . 1 . . . A 13 LEU HA . 19391 1 130 . 1 1 13 13 LEU HB2 H 1 0.924 0.007 . 2 . . . A 13 LEU HB2 . 19391 1 131 . 1 1 13 13 LEU HB3 H 1 1.461 0.017 . 2 . . . A 13 LEU HB3 . 19391 1 132 . 1 1 13 13 LEU HG H 1 0.331 0.005 . 1 . . . A 13 LEU HG . 19391 1 133 . 1 1 13 13 LEU HD11 H 1 -0.310 0.005 . 1 . . . A 13 LEU HD11 . 19391 1 134 . 1 1 13 13 LEU HD12 H 1 -0.310 0.005 . 1 . . . A 13 LEU HD12 . 19391 1 135 . 1 1 13 13 LEU HD13 H 1 -0.310 0.005 . 1 . . . A 13 LEU HD13 . 19391 1 136 . 1 1 13 13 LEU C C 13 173.277 0.000 . 1 . . . A 13 LEU C . 19391 1 137 . 1 1 13 13 LEU CA C 13 52.157 0.049 . 1 . . . A 13 LEU CA . 19391 1 138 . 1 1 13 13 LEU CB C 13 40.980 0.102 . 1 . . . A 13 LEU CB . 19391 1 139 . 1 1 13 13 LEU CG C 13 26.394 0.058 . 1 . . . A 13 LEU CG . 19391 1 140 . 1 1 13 13 LEU CD1 C 13 21.408 0.074 . 1 . . . A 13 LEU CD1 . 19391 1 141 . 1 1 13 13 LEU N N 15 117.171 0.057 . 1 . . . A 13 LEU N . 19391 1 142 . 1 1 14 14 PRO HA H 1 4.434 0.009 . 1 . . . A 14 PRO HA . 19391 1 143 . 1 1 14 14 PRO HB2 H 1 2.525 0.011 . 2 . . . A 14 PRO HB2 . 19391 1 144 . 1 1 14 14 PRO HB3 H 1 2.050 0.011 . 2 . . . A 14 PRO HB3 . 19391 1 145 . 1 1 14 14 PRO HG3 H 1 1.879 0.002 . 1 . . . A 14 PRO HG3 . 19391 1 146 . 1 1 14 14 PRO HD2 H 1 3.260 0.011 . 2 . . . A 14 PRO HD2 . 19391 1 147 . 1 1 14 14 PRO HD3 H 1 2.527 0.012 . 2 . . . A 14 PRO HD3 . 19391 1 148 . 1 1 14 14 PRO C C 13 174.999 0.001 . 1 . . . A 14 PRO C . 19391 1 149 . 1 1 14 14 PRO CA C 13 62.698 0.048 . 1 . . . A 14 PRO CA . 19391 1 150 . 1 1 14 14 PRO CB C 13 31.811 0.037 . 1 . . . A 14 PRO CB . 19391 1 151 . 1 1 14 14 PRO CG C 13 28.103 0.048 . 1 . . . A 14 PRO CG . 19391 1 152 . 1 1 14 14 PRO CD C 13 50.220 0.051 . 1 . . . A 14 PRO CD . 19391 1 153 . 1 1 15 15 GLN H H 1 8.368 0.005 . 1 . . . A 15 GLN H . 19391 1 154 . 1 1 15 15 GLN HA H 1 4.149 0.004 . 1 . . . A 15 GLN HA . 19391 1 155 . 1 1 15 15 GLN HB2 H 1 2.055 0.005 . 2 . . . A 15 GLN HB2 . 19391 1 156 . 1 1 15 15 GLN HB3 H 1 2.143 0.006 . 2 . . . A 15 GLN HB3 . 19391 1 157 . 1 1 15 15 GLN HG2 H 1 2.468 0.016 . 2 . . . A 15 GLN HG2 . 19391 1 158 . 1 1 15 15 GLN HG3 H 1 2.495 0.013 . 2 . . . A 15 GLN HG3 . 19391 1 159 . 1 1 15 15 GLN HE21 H 1 7.645 0.003 . 1 . . . A 15 GLN HE21 . 19391 1 160 . 1 1 15 15 GLN HE22 H 1 6.897 0.000 . 1 . . . A 15 GLN HE22 . 19391 1 161 . 1 1 15 15 GLN C C 13 177.099 0.004 . 1 . . . A 15 GLN C . 19391 1 162 . 1 1 15 15 GLN CA C 13 58.333 0.030 . 1 . . . A 15 GLN CA . 19391 1 163 . 1 1 15 15 GLN CB C 13 28.856 0.051 . 1 . . . A 15 GLN CB . 19391 1 164 . 1 1 15 15 GLN CG C 13 33.788 0.080 . 1 . . . A 15 GLN CG . 19391 1 165 . 1 1 15 15 GLN N N 15 120.091 0.059 . 1 . . . A 15 GLN N . 19391 1 166 . 1 1 15 15 GLN NE2 N 15 112.284 0.141 . 1 . . . A 15 GLN NE2 . 19391 1 167 . 1 1 16 16 GLY H H 1 8.828 0.008 . 1 . . . A 16 GLY H . 19391 1 168 . 1 1 16 16 GLY HA2 H 1 4.296 0.011 . 2 . . . A 16 GLY HA2 . 19391 1 169 . 1 1 16 16 GLY HA3 H 1 3.712 0.001 . 2 . . . A 16 GLY HA3 . 19391 1 170 . 1 1 16 16 GLY C C 13 174.735 0.000 . 1 . . . A 16 GLY C . 19391 1 171 . 1 1 16 16 GLY CA C 13 45.293 0.060 . 1 . . . A 16 GLY CA . 19391 1 172 . 1 1 16 16 GLY N N 15 113.023 0.038 . 1 . . . A 16 GLY N . 19391 1 173 . 1 1 17 17 TRP H H 1 8.006 0.006 . 1 . . . A 17 TRP H . 19391 1 174 . 1 1 17 17 TRP HA H 1 4.817 0.010 . 1 . . . A 17 TRP HA . 19391 1 175 . 1 1 17 17 TRP HB2 H 1 3.156 0.013 . 2 . . . A 17 TRP HB2 . 19391 1 176 . 1 1 17 17 TRP HB3 H 1 3.366 0.009 . 2 . . . A 17 TRP HB3 . 19391 1 177 . 1 1 17 17 TRP HD1 H 1 7.346 0.014 . 1 . . . A 17 TRP HD1 . 19391 1 178 . 1 1 17 17 TRP HE1 H 1 10.775 0.004 . 1 . . . A 17 TRP HE1 . 19391 1 179 . 1 1 17 17 TRP HE3 H 1 7.420 0.011 . 1 . . . A 17 TRP HE3 . 19391 1 180 . 1 1 17 17 TRP HZ2 H 1 7.454 0.010 . 1 . . . A 17 TRP HZ2 . 19391 1 181 . 1 1 17 17 TRP HZ3 H 1 6.487 0.005 . 1 . . . A 17 TRP HZ3 . 19391 1 182 . 1 1 17 17 TRP HH2 H 1 6.308 0.004 . 1 . . . A 17 TRP HH2 . 19391 1 183 . 1 1 17 17 TRP C C 13 177.275 0.000 . 1 . . . A 17 TRP C . 19391 1 184 . 1 1 17 17 TRP CA C 13 59.153 0.070 . 1 . . . A 17 TRP CA . 19391 1 185 . 1 1 17 17 TRP CB C 13 30.290 0.072 . 1 . . . A 17 TRP CB . 19391 1 186 . 1 1 17 17 TRP CD1 C 13 127.527 0.089 . 1 . . . A 17 TRP CD1 . 19391 1 187 . 1 1 17 17 TRP CE3 C 13 120.413 0.141 . 1 . . . A 17 TRP CE3 . 19391 1 188 . 1 1 17 17 TRP CZ2 C 13 113.518 0.042 . 1 . . . A 17 TRP CZ2 . 19391 1 189 . 1 1 17 17 TRP CZ3 C 13 122.044 0.042 . 1 . . . A 17 TRP CZ3 . 19391 1 190 . 1 1 17 17 TRP CH2 C 13 124.104 0.016 . 1 . . . A 17 TRP CH2 . 19391 1 191 . 1 1 17 17 TRP N N 15 121.152 0.068 . 1 . . . A 17 TRP N . 19391 1 192 . 1 1 17 17 TRP NE1 N 15 129.451 0.000 . 1 . . . A 17 TRP NE1 . 19391 1 193 . 1 1 18 18 GLU H H 1 8.934 0.005 . 1 . . . A 18 GLU H . 19391 1 194 . 1 1 18 18 GLU HA H 1 5.255 0.007 . 1 . . . A 18 GLU HA . 19391 1 195 . 1 1 18 18 GLU HB3 H 1 1.916 0.013 . 1 . . . A 18 GLU HB3 . 19391 1 196 . 1 1 18 18 GLU HG3 H 1 1.966 0.012 . 1 . . . A 18 GLU HG3 . 19391 1 197 . 1 1 18 18 GLU C C 13 174.373 0.014 . 1 . . . A 18 GLU C . 19391 1 198 . 1 1 18 18 GLU CA C 13 55.091 0.054 . 1 . . . A 18 GLU CA . 19391 1 199 . 1 1 18 18 GLU CB C 13 35.375 0.034 . 1 . . . A 18 GLU CB . 19391 1 200 . 1 1 18 18 GLU CG C 13 36.899 0.088 . 1 . . . A 18 GLU CG . 19391 1 201 . 1 1 18 18 GLU N N 15 120.147 0.054 . 1 . . . A 18 GLU N . 19391 1 202 . 1 1 19 19 ARG H H 1 9.300 0.007 . 1 . . . A 19 ARG H . 19391 1 203 . 1 1 19 19 ARG HA H 1 5.006 0.008 . 1 . . . A 19 ARG HA . 19391 1 204 . 1 1 19 19 ARG HB2 H 1 1.483 0.008 . 2 . . . A 19 ARG HB2 . 19391 1 205 . 1 1 19 19 ARG HB3 H 1 1.674 0.005 . 2 . . . A 19 ARG HB3 . 19391 1 206 . 1 1 19 19 ARG HG2 H 1 1.108 0.016 . 2 . . . A 19 ARG HG2 . 19391 1 207 . 1 1 19 19 ARG HG3 H 1 0.738 0.009 . 2 . . . A 19 ARG HG3 . 19391 1 208 . 1 1 19 19 ARG HD3 H 1 2.991 0.010 . 1 . . . A 19 ARG HD3 . 19391 1 209 . 1 1 19 19 ARG HE H 1 6.456 0.004 . 1 . . . A 19 ARG HE . 19391 1 210 . 1 1 19 19 ARG C C 13 174.040 0.000 . 1 . . . A 19 ARG C . 19391 1 211 . 1 1 19 19 ARG CA C 13 54.366 0.082 . 1 . . . A 19 ARG CA . 19391 1 212 . 1 1 19 19 ARG CB C 13 34.890 0.091 . 1 . . . A 19 ARG CB . 19391 1 213 . 1 1 19 19 ARG CG C 13 27.938 0.063 . 1 . . . A 19 ARG CG . 19391 1 214 . 1 1 19 19 ARG CD C 13 43.523 0.025 . 1 . . . A 19 ARG CD . 19391 1 215 . 1 1 19 19 ARG N N 15 122.215 0.042 . 1 . . . A 19 ARG N . 19391 1 216 . 1 1 20 20 GLU H H 1 9.460 0.005 . 1 . . . A 20 GLU H . 19391 1 217 . 1 1 20 20 GLU HA H 1 5.285 0.015 . 1 . . . A 20 GLU HA . 19391 1 218 . 1 1 20 20 GLU C C 13 173.582 0.006 . 1 . . . A 20 GLU C . 19391 1 219 . 1 1 20 20 GLU CA C 13 54.454 0.009 . 1 . . . A 20 GLU CA . 19391 1 220 . 1 1 20 20 GLU CB C 13 36.572 0.052 . 1 . . . A 20 GLU CB . 19391 1 221 . 1 1 20 20 GLU CG C 13 37.720 0.000 . 1 . . . A 20 GLU CG . 19391 1 222 . 1 1 20 20 GLU N N 15 127.885 0.027 . 1 . . . A 20 GLU N . 19391 1 223 . 1 1 21 21 GLU H H 1 8.580 0.006 . 1 . . . A 21 GLU H . 19391 1 224 . 1 1 21 21 GLU HA H 1 5.318 0.011 . 1 . . . A 21 GLU HA . 19391 1 225 . 1 1 21 21 GLU HB2 H 1 1.872 0.021 . 2 . . . A 21 GLU HB2 . 19391 1 226 . 1 1 21 21 GLU HB3 H 1 1.964 0.013 . 2 . . . A 21 GLU HB3 . 19391 1 227 . 1 1 21 21 GLU HG2 H 1 2.241 0.010 . 2 . . . A 21 GLU HG2 . 19391 1 228 . 1 1 21 21 GLU HG3 H 1 2.067 0.007 . 2 . . . A 21 GLU HG3 . 19391 1 229 . 1 1 21 21 GLU C C 13 176.091 0.017 . 1 . . . A 21 GLU C . 19391 1 230 . 1 1 21 21 GLU CA C 13 54.458 0.079 . 1 . . . A 21 GLU CA . 19391 1 231 . 1 1 21 21 GLU CB C 13 32.852 0.060 . 1 . . . A 21 GLU CB . 19391 1 232 . 1 1 21 21 GLU CG C 13 36.681 0.093 . 1 . . . A 21 GLU CG . 19391 1 233 . 1 1 21 21 GLU N N 15 123.590 0.047 . 1 . . . A 21 GLU N . 19391 1 234 . 1 1 22 22 VAL H H 1 9.177 0.006 . 1 . . . A 22 VAL H . 19391 1 235 . 1 1 22 22 VAL HA H 1 4.768 0.008 . 1 . . . A 22 VAL HA . 19391 1 236 . 1 1 22 22 VAL HB H 1 2.225 0.006 . 1 . . . A 22 VAL HB . 19391 1 237 . 1 1 22 22 VAL HG11 H 1 1.047 0.005 . 1 . . . A 22 VAL HG11 . 19391 1 238 . 1 1 22 22 VAL HG12 H 1 1.047 0.005 . 1 . . . A 22 VAL HG12 . 19391 1 239 . 1 1 22 22 VAL HG13 H 1 1.047 0.005 . 1 . . . A 22 VAL HG13 . 19391 1 240 . 1 1 22 22 VAL HG21 H 1 1.047 0.000 . 1 . . . A 22 VAL HG21 . 19391 1 241 . 1 1 22 22 VAL HG22 H 1 1.047 0.000 . 1 . . . A 22 VAL HG22 . 19391 1 242 . 1 1 22 22 VAL HG23 H 1 1.047 0.000 . 1 . . . A 22 VAL HG23 . 19391 1 243 . 1 1 22 22 VAL C C 13 174.048 0.000 . 1 . . . A 22 VAL C . 19391 1 244 . 1 1 22 22 VAL CA C 13 58.989 0.099 . 1 . . . A 22 VAL CA . 19391 1 245 . 1 1 22 22 VAL CB C 13 35.259 0.047 . 1 . . . A 22 VAL CB . 19391 1 246 . 1 1 22 22 VAL CG1 C 13 21.309 0.000 . 1 . . . A 22 VAL CG1 . 19391 1 247 . 1 1 22 22 VAL CG2 C 13 21.249 0.051 . 1 . . . A 22 VAL CG2 . 19391 1 248 . 1 1 22 22 VAL N N 15 123.718 0.099 . 1 . . . A 22 VAL N . 19391 1 249 . 1 1 23 23 PRO HA H 1 4.755 0.014 . 1 . . . A 23 PRO HA . 19391 1 250 . 1 1 23 23 PRO HB2 H 1 2.232 0.008 . 2 . . . A 23 PRO HB2 . 19391 1 251 . 1 1 23 23 PRO HB3 H 1 1.928 0.014 . 2 . . . A 23 PRO HB3 . 19391 1 252 . 1 1 23 23 PRO HG2 H 1 2.169 0.006 . 2 . . . A 23 PRO HG2 . 19391 1 253 . 1 1 23 23 PRO HG3 H 1 1.943 0.012 . 2 . . . A 23 PRO HG3 . 19391 1 254 . 1 1 23 23 PRO HD2 H 1 3.833 0.005 . 1 . . . A 23 PRO HD2 . 19391 1 255 . 1 1 23 23 PRO C C 13 176.679 0.013 . 1 . . . A 23 PRO C . 19391 1 256 . 1 1 23 23 PRO CA C 13 62.464 0.012 . 1 . . . A 23 PRO CA . 19391 1 257 . 1 1 23 23 PRO CB C 13 32.098 0.047 . 1 . . . A 23 PRO CB . 19391 1 258 . 1 1 23 23 PRO CG C 13 27.556 0.029 . 1 . . . A 23 PRO CG . 19391 1 259 . 1 1 23 23 PRO CD C 13 51.139 0.072 . 1 . . . A 23 PRO CD . 19391 1 260 . 1 1 24 24 ARG H H 1 8.726 0.008 . 1 . . . A 24 ARG H . 19391 1 261 . 1 1 24 24 ARG HA H 1 4.488 0.005 . 1 . . . A 24 ARG HA . 19391 1 262 . 1 1 24 24 ARG HB3 H 1 1.917 0.009 . 1 . . . A 24 ARG HB3 . 19391 1 263 . 1 1 24 24 ARG HD2 H 1 3.088 0.006 . 2 . . . A 24 ARG HD2 . 19391 1 264 . 1 1 24 24 ARG HD3 H 1 3.240 0.004 . 2 . . . A 24 ARG HD3 . 19391 1 265 . 1 1 24 24 ARG C C 13 177.926 0.000 . 1 . . . A 24 ARG C . 19391 1 266 . 1 1 24 24 ARG CA C 13 56.430 0.046 . 1 . . . A 24 ARG CA . 19391 1 267 . 1 1 24 24 ARG CB C 13 30.988 0.113 . 1 . . . A 24 ARG CB . 19391 1 268 . 1 1 24 24 ARG CG C 13 27.532 0.000 . 1 . . . A 24 ARG CG . 19391 1 269 . 1 1 24 24 ARG N N 15 123.629 0.069 . 1 . . . A 24 ARG N . 19391 1 270 . 1 1 25 25 ARG H H 1 9.070 0.008 . 1 . . . A 25 ARG H . 19391 1 271 . 1 1 25 25 ARG HA H 1 4.343 0.011 . 1 . . . A 25 ARG HA . 19391 1 272 . 1 1 25 25 ARG HB2 H 1 1.956 0.008 . 2 . . . A 25 ARG HB2 . 19391 1 273 . 1 1 25 25 ARG HB3 H 1 1.924 0.010 . 2 . . . A 25 ARG HB3 . 19391 1 274 . 1 1 25 25 ARG HG2 H 1 1.743 0.007 . 2 . . . A 25 ARG HG2 . 19391 1 275 . 1 1 25 25 ARG HG3 H 1 1.680 0.009 . 2 . . . A 25 ARG HG3 . 19391 1 276 . 1 1 25 25 ARG HD3 H 1 3.256 0.008 . 1 . . . A 25 ARG HD3 . 19391 1 277 . 1 1 25 25 ARG C C 13 176.213 0.015 . 1 . . . A 25 ARG C . 19391 1 278 . 1 1 25 25 ARG CA C 13 57.470 0.071 . 1 . . . A 25 ARG CA . 19391 1 279 . 1 1 25 25 ARG CB C 13 31.208 0.026 . 1 . . . A 25 ARG CB . 19391 1 280 . 1 1 25 25 ARG CG C 13 27.422 0.040 . 1 . . . A 25 ARG CG . 19391 1 281 . 1 1 25 25 ARG CD C 13 43.419 0.020 . 1 . . . A 25 ARG CD . 19391 1 282 . 1 1 25 25 ARG N N 15 124.327 0.080 . 1 . . . A 25 ARG N . 19391 1 283 . 1 1 26 26 SER H H 1 8.071 0.003 . 1 . . . A 26 SER H . 19391 1 284 . 1 1 26 26 SER HA H 1 4.652 0.012 . 1 . . . A 26 SER HA . 19391 1 285 . 1 1 26 26 SER HB2 H 1 3.872 0.004 . 1 . . . A 26 SER HB2 . 19391 1 286 . 1 1 26 26 SER C C 13 173.704 0.039 . 1 . . . A 26 SER C . 19391 1 287 . 1 1 26 26 SER CA C 13 57.727 0.060 . 1 . . . A 26 SER CA . 19391 1 288 . 1 1 26 26 SER CB C 13 65.099 0.146 . 1 . . . A 26 SER CB . 19391 1 289 . 1 1 26 26 SER N N 15 114.348 0.052 . 1 . . . A 26 SER N . 19391 1 290 . 1 1 27 27 GLY H H 1 8.433 0.005 . 1 . . . A 27 GLY H . 19391 1 291 . 1 1 27 27 GLY HA2 H 1 4.268 0.013 . 2 . . . A 27 GLY HA2 . 19391 1 292 . 1 1 27 27 GLY HA3 H 1 3.909 0.013 . 2 . . . A 27 GLY HA3 . 19391 1 293 . 1 1 27 27 GLY C C 13 175.321 0.006 . 1 . . . A 27 GLY C . 19391 1 294 . 1 1 27 27 GLY CA C 13 45.163 0.000 . 1 . . . A 27 GLY CA . 19391 1 295 . 1 1 27 27 GLY N N 15 108.224 0.040 . 1 . . . A 27 GLY N . 19391 1 296 . 1 1 28 28 LEU H H 1 8.752 0.009 . 1 . . . A 28 LEU H . 19391 1 297 . 1 1 28 28 LEU HA H 1 4.249 0.005 . 1 . . . A 28 LEU HA . 19391 1 298 . 1 1 28 28 LEU HB2 H 1 1.753 0.013 . 2 . . . A 28 LEU HB2 . 19391 1 299 . 1 1 28 28 LEU HB3 H 1 1.640 0.009 . 2 . . . A 28 LEU HB3 . 19391 1 300 . 1 1 28 28 LEU HG H 1 1.730 0.011 . 1 . . . A 28 LEU HG . 19391 1 301 . 1 1 28 28 LEU HD11 H 1 0.921 0.014 . 2 . . . A 28 LEU HD11 . 19391 1 302 . 1 1 28 28 LEU HD12 H 1 0.921 0.014 . 2 . . . A 28 LEU HD12 . 19391 1 303 . 1 1 28 28 LEU HD13 H 1 0.921 0.014 . 2 . . . A 28 LEU HD13 . 19391 1 304 . 1 1 28 28 LEU HD21 H 1 0.964 0.011 . 2 . . . A 28 LEU HD21 . 19391 1 305 . 1 1 28 28 LEU HD22 H 1 0.964 0.011 . 2 . . . A 28 LEU HD22 . 19391 1 306 . 1 1 28 28 LEU HD23 H 1 0.964 0.011 . 2 . . . A 28 LEU HD23 . 19391 1 307 . 1 1 28 28 LEU C C 13 178.691 0.019 . 1 . . . A 28 LEU C . 19391 1 308 . 1 1 28 28 LEU CA C 13 56.793 0.068 . 1 . . . A 28 LEU CA . 19391 1 309 . 1 1 28 28 LEU CB C 13 42.183 0.085 . 1 . . . A 28 LEU CB . 19391 1 310 . 1 1 28 28 LEU CG C 13 27.146 0.054 . 1 . . . A 28 LEU CG . 19391 1 311 . 1 1 28 28 LEU CD1 C 13 23.447 0.056 . 2 . . . A 28 LEU CD1 . 19391 1 312 . 1 1 28 28 LEU CD2 C 13 25.216 0.053 . 2 . . . A 28 LEU CD2 . 19391 1 313 . 1 1 28 28 LEU N N 15 122.251 0.046 . 1 . . . A 28 LEU N . 19391 1 314 . 1 1 29 29 SER H H 1 8.397 0.008 . 1 . . . A 29 SER H . 19391 1 315 . 1 1 29 29 SER HA H 1 4.440 0.007 . 1 . . . A 29 SER HA . 19391 1 316 . 1 1 29 29 SER HB2 H 1 3.860 0.015 . 1 . . . A 29 SER HB2 . 19391 1 317 . 1 1 29 29 SER C C 13 173.707 0.022 . 1 . . . A 29 SER C . 19391 1 318 . 1 1 29 29 SER CA C 13 57.782 0.005 . 1 . . . A 29 SER CA . 19391 1 319 . 1 1 29 29 SER CB C 13 63.353 0.055 . 1 . . . A 29 SER CB . 19391 1 320 . 1 1 29 29 SER N N 15 113.375 0.081 . 1 . . . A 29 SER N . 19391 1 321 . 1 1 30 30 ALA H H 1 7.623 0.005 . 1 . . . A 30 ALA H . 19391 1 322 . 1 1 30 30 ALA HA H 1 3.912 0.009 . 1 . . . A 30 ALA HA . 19391 1 323 . 1 1 30 30 ALA HB1 H 1 1.291 0.004 . 1 . . . A 30 ALA HB1 . 19391 1 324 . 1 1 30 30 ALA HB2 H 1 1.291 0.004 . 1 . . . A 30 ALA HB2 . 19391 1 325 . 1 1 30 30 ALA HB3 H 1 1.291 0.004 . 1 . . . A 30 ALA HB3 . 19391 1 326 . 1 1 30 30 ALA C C 13 178.198 0.009 . 1 . . . A 30 ALA C . 19391 1 327 . 1 1 30 30 ALA CA C 13 53.576 0.066 . 1 . . . A 30 ALA CA . 19391 1 328 . 1 1 30 30 ALA CB C 13 18.422 0.014 . 1 . . . A 30 ALA CB . 19391 1 329 . 1 1 30 30 ALA N N 15 124.539 0.028 . 1 . . . A 30 ALA N . 19391 1 330 . 1 1 31 31 GLY H H 1 8.713 0.005 . 1 . . . A 31 GLY H . 19391 1 331 . 1 1 31 31 GLY HA2 H 1 4.270 0.002 . 2 . . . A 31 GLY HA2 . 19391 1 332 . 1 1 31 31 GLY HA3 H 1 3.742 0.004 . 2 . . . A 31 GLY HA3 . 19391 1 333 . 1 1 31 31 GLY C C 13 174.534 0.004 . 1 . . . A 31 GLY C . 19391 1 334 . 1 1 31 31 GLY CA C 13 45.242 0.045 . 1 . . . A 31 GLY CA . 19391 1 335 . 1 1 31 31 GLY N N 15 109.642 0.039 . 1 . . . A 31 GLY N . 19391 1 336 . 1 1 32 32 HIS H H 1 8.304 0.008 . 1 . . . A 32 HIS H . 19391 1 337 . 1 1 32 32 HIS HA H 1 4.564 0.020 . 1 . . . A 32 HIS HA . 19391 1 338 . 1 1 32 32 HIS HB2 H 1 3.287 0.007 . 2 . . . A 32 HIS HB2 . 19391 1 339 . 1 1 32 32 HIS HB3 H 1 3.150 0.010 . 2 . . . A 32 HIS HB3 . 19391 1 340 . 1 1 32 32 HIS HD2 H 1 7.079 0.011 . 1 . . . A 32 HIS HD2 . 19391 1 341 . 1 1 32 32 HIS HE1 H 1 8.587 0.001 . 1 . . . A 32 HIS HE1 . 19391 1 342 . 1 1 32 32 HIS C C 13 174.544 0.000 . 1 . . . A 32 HIS C . 19391 1 343 . 1 1 32 32 HIS CA C 13 56.416 0.060 . 1 . . . A 32 HIS CA . 19391 1 344 . 1 1 32 32 HIS CB C 13 29.586 0.059 . 1 . . . A 32 HIS CB . 19391 1 345 . 1 1 32 32 HIS CE1 C 13 137.245 0.000 . 1 . . . A 32 HIS CE1 . 19391 1 346 . 1 1 32 32 HIS N N 15 119.677 0.038 . 1 . . . A 32 HIS N . 19391 1 347 . 1 1 33 33 ARG H H 1 8.731 0.017 . 1 . . . A 33 ARG H . 19391 1 348 . 1 1 33 33 ARG HA H 1 4.605 0.008 . 1 . . . A 33 ARG HA . 19391 1 349 . 1 1 33 33 ARG HB2 H 1 1.506 0.010 . 2 . . . A 33 ARG HB2 . 19391 1 350 . 1 1 33 33 ARG HB3 H 1 1.613 0.015 . 2 . . . A 33 ARG HB3 . 19391 1 351 . 1 1 33 33 ARG HG2 H 1 1.371 0.005 . 2 . . . A 33 ARG HG2 . 19391 1 352 . 1 1 33 33 ARG HG3 H 1 1.601 0.014 . 2 . . . A 33 ARG HG3 . 19391 1 353 . 1 1 33 33 ARG HD3 H 1 3.150 0.010 . 1 . . . A 33 ARG HD3 . 19391 1 354 . 1 1 33 33 ARG C C 13 174.869 0.016 . 1 . . . A 33 ARG C . 19391 1 355 . 1 1 33 33 ARG CA C 13 55.762 0.043 . 1 . . . A 33 ARG CA . 19391 1 356 . 1 1 33 33 ARG CB C 13 31.200 0.073 . 1 . . . A 33 ARG CB . 19391 1 357 . 1 1 33 33 ARG CG C 13 27.799 0.048 . 1 . . . A 33 ARG CG . 19391 1 358 . 1 1 33 33 ARG CD C 13 43.429 0.033 . 1 . . . A 33 ARG CD . 19391 1 359 . 1 1 33 33 ARG N N 15 124.677 0.156 . 1 . . . A 33 ARG N . 19391 1 360 . 1 1 34 34 ASP H H 1 8.387 0.004 . 1 . . . A 34 ASP H . 19391 1 361 . 1 1 34 34 ASP HA H 1 4.876 0.009 . 1 . . . A 34 ASP HA . 19391 1 362 . 1 1 34 34 ASP HB2 H 1 2.239 0.009 . 2 . . . A 34 ASP HB2 . 19391 1 363 . 1 1 34 34 ASP HB3 H 1 2.527 0.017 . 2 . . . A 34 ASP HB3 . 19391 1 364 . 1 1 34 34 ASP C C 13 174.057 0.000 . 1 . . . A 34 ASP C . 19391 1 365 . 1 1 34 34 ASP CA C 13 54.045 0.056 . 1 . . . A 34 ASP CA . 19391 1 366 . 1 1 34 34 ASP CB C 13 43.852 0.069 . 1 . . . A 34 ASP CB . 19391 1 367 . 1 1 34 34 ASP N N 15 124.378 0.089 . 1 . . . A 34 ASP N . 19391 1 368 . 1 1 35 35 VAL H H 1 8.023 0.005 . 1 . . . A 35 VAL H . 19391 1 369 . 1 1 35 35 VAL HA H 1 4.750 0.012 . 1 . . . A 35 VAL HA . 19391 1 370 . 1 1 35 35 VAL HB H 1 1.852 0.006 . 1 . . . A 35 VAL HB . 19391 1 371 . 1 1 35 35 VAL HG11 H 1 0.591 0.006 . 1 . . . A 35 VAL HG11 . 19391 1 372 . 1 1 35 35 VAL HG12 H 1 0.591 0.006 . 1 . . . A 35 VAL HG12 . 19391 1 373 . 1 1 35 35 VAL HG13 H 1 0.591 0.006 . 1 . . . A 35 VAL HG13 . 19391 1 374 . 1 1 35 35 VAL HG21 H 1 0.935 0.008 . 1 . . . A 35 VAL HG21 . 19391 1 375 . 1 1 35 35 VAL HG22 H 1 0.935 0.008 . 1 . . . A 35 VAL HG22 . 19391 1 376 . 1 1 35 35 VAL HG23 H 1 0.935 0.008 . 1 . . . A 35 VAL HG23 . 19391 1 377 . 1 1 35 35 VAL C C 13 173.600 0.000 . 1 . . . A 35 VAL C . 19391 1 378 . 1 1 35 35 VAL CA C 13 61.357 0.055 . 1 . . . A 35 VAL CA . 19391 1 379 . 1 1 35 35 VAL CB C 13 34.078 0.035 . 1 . . . A 35 VAL CB . 19391 1 380 . 1 1 35 35 VAL CG1 C 13 21.800 0.042 . 1 . . . A 35 VAL CG1 . 19391 1 381 . 1 1 35 35 VAL CG2 C 13 22.018 0.017 . 1 . . . A 35 VAL CG2 . 19391 1 382 . 1 1 35 35 VAL N N 15 121.095 0.048 . 1 . . . A 35 VAL N . 19391 1 383 . 1 1 36 36 PHE H H 1 8.710 0.006 . 1 . . . A 36 PHE H . 19391 1 384 . 1 1 36 36 PHE HA H 1 5.598 0.006 . 1 . . . A 36 PHE HA . 19391 1 385 . 1 1 36 36 PHE HB2 H 1 2.675 0.007 . 2 . . . A 36 PHE HB2 . 19391 1 386 . 1 1 36 36 PHE HB3 H 1 2.872 0.015 . 2 . . . A 36 PHE HB3 . 19391 1 387 . 1 1 36 36 PHE HD1 H 1 7.303 0.011 . 3 . . . A 36 PHE HD1 . 19391 1 388 . 1 1 36 36 PHE HD2 H 1 7.303 0.011 . 3 . . . A 36 PHE HD2 . 19391 1 389 . 1 1 36 36 PHE C C 13 174.164 0.000 . 1 . . . A 36 PHE C . 19391 1 390 . 1 1 36 36 PHE CA C 13 54.708 0.044 . 1 . . . A 36 PHE CA . 19391 1 391 . 1 1 36 36 PHE CB C 13 43.978 0.060 . 1 . . . A 36 PHE CB . 19391 1 392 . 1 1 36 36 PHE CD1 C 13 132.462 0.029 . 3 . . . A 36 PHE CD1 . 19391 1 393 . 1 1 36 36 PHE CD2 C 13 132.462 0.029 . 3 . . . A 36 PHE CD2 . 19391 1 394 . 1 1 36 36 PHE N N 15 122.163 0.039 . 1 . . . A 36 PHE N . 19391 1 395 . 1 1 37 37 TYR H H 1 8.552 0.006 . 1 . . . A 37 TYR H . 19391 1 396 . 1 1 37 37 TYR HA H 1 5.687 0.017 . 1 . . . A 37 TYR HA . 19391 1 397 . 1 1 37 37 TYR HB2 H 1 2.870 0.007 . 2 . . . A 37 TYR HB2 . 19391 1 398 . 1 1 37 37 TYR HB3 H 1 3.262 0.008 . 2 . . . A 37 TYR HB3 . 19391 1 399 . 1 1 37 37 TYR HD1 H 1 6.835 0.006 . 3 . . . A 37 TYR HD1 . 19391 1 400 . 1 1 37 37 TYR HD2 H 1 6.835 0.006 . 3 . . . A 37 TYR HD2 . 19391 1 401 . 1 1 37 37 TYR HE1 H 1 5.969 0.012 . 3 . . . A 37 TYR HE1 . 19391 1 402 . 1 1 37 37 TYR HE2 H 1 5.969 0.012 . 3 . . . A 37 TYR HE2 . 19391 1 403 . 1 1 37 37 TYR C C 13 174.694 0.000 . 1 . . . A 37 TYR C . 19391 1 404 . 1 1 37 37 TYR CA C 13 56.864 0.041 . 1 . . . A 37 TYR CA . 19391 1 405 . 1 1 37 37 TYR CB C 13 43.477 0.066 . 1 . . . A 37 TYR CB . 19391 1 406 . 1 1 37 37 TYR CD1 C 13 132.939 0.071 . 3 . . . A 37 TYR CD1 . 19391 1 407 . 1 1 37 37 TYR CD2 C 13 132.939 0.071 . 3 . . . A 37 TYR CD2 . 19391 1 408 . 1 1 37 37 TYR CE1 C 13 117.120 0.000 . 3 . . . A 37 TYR CE1 . 19391 1 409 . 1 1 37 37 TYR CE2 C 13 117.120 0.000 . 3 . . . A 37 TYR CE2 . 19391 1 410 . 1 1 37 37 TYR N N 15 116.406 0.036 . 1 . . . A 37 TYR N . 19391 1 411 . 1 1 38 38 TYR H H 1 9.445 0.007 . 1 . . . A 38 TYR H . 19391 1 412 . 1 1 38 38 TYR HA H 1 5.744 0.011 . 1 . . . A 38 TYR HA . 19391 1 413 . 1 1 38 38 TYR HB2 H 1 2.665 0.008 . 2 . . . A 38 TYR HB2 . 19391 1 414 . 1 1 38 38 TYR HB3 H 1 2.529 0.000 . 2 . . . A 38 TYR HB3 . 19391 1 415 . 1 1 38 38 TYR HD1 H 1 6.684 0.010 . 3 . . . A 38 TYR HD1 . 19391 1 416 . 1 1 38 38 TYR HD2 H 1 6.684 0.010 . 3 . . . A 38 TYR HD2 . 19391 1 417 . 1 1 38 38 TYR HE1 H 1 6.667 0.011 . 3 . . . A 38 TYR HE1 . 19391 1 418 . 1 1 38 38 TYR HE2 H 1 6.667 0.011 . 3 . . . A 38 TYR HE2 . 19391 1 419 . 1 1 38 38 TYR C C 13 175.481 0.024 . 1 . . . A 38 TYR C . 19391 1 420 . 1 1 38 38 TYR CA C 13 55.950 0.046 . 1 . . . A 38 TYR CA . 19391 1 421 . 1 1 38 38 TYR CB C 13 42.287 0.070 . 1 . . . A 38 TYR CB . 19391 1 422 . 1 1 38 38 TYR CD1 C 13 132.459 0.018 . 3 . . . A 38 TYR CD1 . 19391 1 423 . 1 1 38 38 TYR CD2 C 13 132.459 0.018 . 3 . . . A 38 TYR CD2 . 19391 1 424 . 1 1 38 38 TYR CE1 C 13 117.530 0.055 . 3 . . . A 38 TYR CE1 . 19391 1 425 . 1 1 38 38 TYR CE2 C 13 117.530 0.055 . 3 . . . A 38 TYR CE2 . 19391 1 426 . 1 1 38 38 TYR N N 15 118.594 0.045 . 1 . . . A 38 TYR N . 19391 1 427 . 1 1 39 39 SER H H 1 8.808 0.007 . 1 . . . A 39 SER H . 19391 1 428 . 1 1 39 39 SER HA H 1 2.098 0.009 . 1 . . . A 39 SER HA . 19391 1 429 . 1 1 39 39 SER HB2 H 1 3.767 0.008 . 2 . . . A 39 SER HB2 . 19391 1 430 . 1 1 39 39 SER HB3 H 1 3.219 0.010 . 2 . . . A 39 SER HB3 . 19391 1 431 . 1 1 39 39 SER C C 13 174.399 0.000 . 1 . . . A 39 SER C . 19391 1 432 . 1 1 39 39 SER CA C 13 55.375 0.084 . 1 . . . A 39 SER CA . 19391 1 433 . 1 1 39 39 SER CB C 13 62.873 0.054 . 1 . . . A 39 SER CB . 19391 1 434 . 1 1 39 39 SER N N 15 118.327 0.052 . 1 . . . A 39 SER N . 19391 1 435 . 1 1 41 41 SER HA H 1 4.452 0.007 . 1 . . . A 41 SER HA . 19391 1 436 . 1 1 41 41 SER HB2 H 1 3.852 0.000 . 2 . . . A 41 SER HB2 . 19391 1 437 . 1 1 41 41 SER HB3 H 1 4.076 0.001 . 2 . . . A 41 SER HB3 . 19391 1 438 . 1 1 41 41 SER C C 13 174.963 0.000 . 1 . . . A 41 SER C . 19391 1 439 . 1 1 41 41 SER CA C 13 57.861 0.054 . 1 . . . A 41 SER CA . 19391 1 440 . 1 1 41 41 SER CB C 13 63.763 0.042 . 1 . . . A 41 SER CB . 19391 1 441 . 1 1 42 42 GLY H H 1 8.292 0.004 . 1 . . . A 42 GLY H . 19391 1 442 . 1 1 42 42 GLY HA2 H 1 3.587 0.007 . 2 . . . A 42 GLY HA2 . 19391 1 443 . 1 1 42 42 GLY HA3 H 1 4.259 0.003 . 2 . . . A 42 GLY HA3 . 19391 1 444 . 1 1 42 42 GLY C C 13 173.938 0.000 . 1 . . . A 42 GLY C . 19391 1 445 . 1 1 42 42 GLY CA C 13 45.429 0.041 . 1 . . . A 42 GLY CA . 19391 1 446 . 1 1 42 42 GLY N N 15 111.741 0.076 . 1 . . . A 42 GLY N . 19391 1 447 . 1 1 43 43 LYS H H 1 7.361 0.004 . 1 . . . A 43 LYS H . 19391 1 448 . 1 1 43 43 LYS HA H 1 4.091 0.005 . 1 . . . A 43 LYS HA . 19391 1 449 . 1 1 43 43 LYS HB2 H 1 1.495 0.013 . 1 . . . A 43 LYS HB2 . 19391 1 450 . 1 1 43 43 LYS HG2 H 1 0.788 0.002 . 2 . . . A 43 LYS HG2 . 19391 1 451 . 1 1 43 43 LYS HG3 H 1 1.197 0.005 . 2 . . . A 43 LYS HG3 . 19391 1 452 . 1 1 43 43 LYS HD2 H 1 1.376 0.006 . 2 . . . A 43 LYS HD2 . 19391 1 453 . 1 1 43 43 LYS HD3 H 1 1.572 0.002 . 2 . . . A 43 LYS HD3 . 19391 1 454 . 1 1 43 43 LYS HE2 H 1 2.673 0.005 . 2 . . . A 43 LYS HE2 . 19391 1 455 . 1 1 43 43 LYS HE3 H 1 2.983 0.001 . 2 . . . A 43 LYS HE3 . 19391 1 456 . 1 1 43 43 LYS C C 13 174.049 0.000 . 1 . . . A 43 LYS C . 19391 1 457 . 1 1 43 43 LYS CA C 13 56.509 0.092 . 1 . . . A 43 LYS CA . 19391 1 458 . 1 1 43 43 LYS CB C 13 32.790 0.064 . 1 . . . A 43 LYS CB . 19391 1 459 . 1 1 43 43 LYS CG C 13 24.792 0.034 . 1 . . . A 43 LYS CG . 19391 1 460 . 1 1 43 43 LYS CD C 13 28.814 0.049 . 1 . . . A 43 LYS CD . 19391 1 461 . 1 1 43 43 LYS CE C 13 42.143 0.048 . 1 . . . A 43 LYS CE . 19391 1 462 . 1 1 43 43 LYS N N 15 122.381 0.043 . 1 . . . A 43 LYS N . 19391 1 463 . 1 1 44 44 LYS H H 1 8.078 0.006 . 1 . . . A 44 LYS H . 19391 1 464 . 1 1 44 44 LYS HA H 1 4.494 0.008 . 1 . . . A 44 LYS HA . 19391 1 465 . 1 1 44 44 LYS HB2 H 1 1.583 0.015 . 2 . . . A 44 LYS HB2 . 19391 1 466 . 1 1 44 44 LYS HB3 H 1 1.508 0.013 . 2 . . . A 44 LYS HB3 . 19391 1 467 . 1 1 44 44 LYS HG2 H 1 0.802 0.007 . 2 . . . A 44 LYS HG2 . 19391 1 468 . 1 1 44 44 LYS HG3 H 1 0.594 0.006 . 2 . . . A 44 LYS HG3 . 19391 1 469 . 1 1 44 44 LYS HD2 H 1 1.307 0.011 . 1 . . . A 44 LYS HD2 . 19391 1 470 . 1 1 44 44 LYS HE2 H 1 2.085 0.009 . 1 . . . A 44 LYS HE2 . 19391 1 471 . 1 1 44 44 LYS C C 13 175.970 0.010 . 1 . . . A 44 LYS C . 19391 1 472 . 1 1 44 44 LYS CA C 13 55.709 0.012 . 1 . . . A 44 LYS CA . 19391 1 473 . 1 1 44 44 LYS CB C 13 35.640 0.062 . 1 . . . A 44 LYS CB . 19391 1 474 . 1 1 44 44 LYS CG C 13 25.196 0.042 . 1 . . . A 44 LYS CG . 19391 1 475 . 1 1 44 44 LYS CD C 13 30.109 0.034 . 1 . . . A 44 LYS CD . 19391 1 476 . 1 1 44 44 LYS CE C 13 41.514 0.044 . 1 . . . A 44 LYS CE . 19391 1 477 . 1 1 44 44 LYS N N 15 125.831 0.068 . 1 . . . A 44 LYS N . 19391 1 478 . 1 1 45 45 PHE H H 1 9.707 0.006 . 1 . . . A 45 PHE H . 19391 1 479 . 1 1 45 45 PHE HA H 1 4.782 0.017 . 1 . . . A 45 PHE HA . 19391 1 480 . 1 1 45 45 PHE HB2 H 1 3.101 0.006 . 2 . . . A 45 PHE HB2 . 19391 1 481 . 1 1 45 45 PHE HB3 H 1 3.257 0.018 . 2 . . . A 45 PHE HB3 . 19391 1 482 . 1 1 45 45 PHE HD1 H 1 7.231 0.016 . 3 . . . A 45 PHE HD1 . 19391 1 483 . 1 1 45 45 PHE HD2 H 1 7.231 0.016 . 3 . . . A 45 PHE HD2 . 19391 1 484 . 1 1 45 45 PHE HE1 H 1 7.013 0.015 . 3 . . . A 45 PHE HE1 . 19391 1 485 . 1 1 45 45 PHE HE2 H 1 7.013 0.015 . 3 . . . A 45 PHE HE2 . 19391 1 486 . 1 1 45 45 PHE HZ H 1 5.901 0.003 . 1 . . . A 45 PHE HZ . 19391 1 487 . 1 1 45 45 PHE C C 13 176.205 0.000 . 1 . . . A 45 PHE C . 19391 1 488 . 1 1 45 45 PHE CA C 13 57.953 0.043 . 1 . . . A 45 PHE CA . 19391 1 489 . 1 1 45 45 PHE CB C 13 42.976 0.095 . 1 . . . A 45 PHE CB . 19391 1 490 . 1 1 45 45 PHE CD1 C 13 131.554 0.000 . 3 . . . A 45 PHE CD1 . 19391 1 491 . 1 1 45 45 PHE CD2 C 13 131.554 0.000 . 3 . . . A 45 PHE CD2 . 19391 1 492 . 1 1 45 45 PHE CE1 C 13 131.524 0.031 . 3 . . . A 45 PHE CE1 . 19391 1 493 . 1 1 45 45 PHE CE2 C 13 131.524 0.031 . 3 . . . A 45 PHE CE2 . 19391 1 494 . 1 1 45 45 PHE CZ C 13 129.110 0.072 . 1 . . . A 45 PHE CZ . 19391 1 495 . 1 1 45 45 PHE N N 15 124.636 0.065 . 1 . . . A 45 PHE N . 19391 1 496 . 1 1 46 46 ARG H H 1 9.430 0.006 . 1 . . . A 46 ARG H . 19391 1 497 . 1 1 46 46 ARG HA H 1 5.400 0.007 . 1 . . . A 46 ARG HA . 19391 1 498 . 1 1 46 46 ARG HB2 H 1 2.110 0.010 . 2 . . . A 46 ARG HB2 . 19391 1 499 . 1 1 46 46 ARG HB3 H 1 2.299 0.011 . 2 . . . A 46 ARG HB3 . 19391 1 500 . 1 1 46 46 ARG HG2 H 1 1.653 0.007 . 2 . . . A 46 ARG HG2 . 19391 1 501 . 1 1 46 46 ARG HG3 H 1 1.884 0.007 . 2 . . . A 46 ARG HG3 . 19391 1 502 . 1 1 46 46 ARG HD3 H 1 3.305 0.004 . 1 . . . A 46 ARG HD3 . 19391 1 503 . 1 1 46 46 ARG C C 13 175.059 0.015 . 1 . . . A 46 ARG C . 19391 1 504 . 1 1 46 46 ARG CA C 13 55.322 0.057 . 1 . . . A 46 ARG CA . 19391 1 505 . 1 1 46 46 ARG CB C 13 33.383 0.057 . 1 . . . A 46 ARG CB . 19391 1 506 . 1 1 46 46 ARG CG C 13 26.408 0.056 . 1 . . . A 46 ARG CG . 19391 1 507 . 1 1 46 46 ARG CD C 13 43.983 0.039 . 1 . . . A 46 ARG CD . 19391 1 508 . 1 1 46 46 ARG N N 15 117.959 0.055 . 1 . . . A 46 ARG N . 19391 1 509 . 1 1 47 47 SER H H 1 7.926 0.007 . 1 . . . A 47 SER H . 19391 1 510 . 1 1 47 47 SER HA H 1 4.069 0.004 . 1 . . . A 47 SER HA . 19391 1 511 . 1 1 47 47 SER HB2 H 1 3.833 0.019 . 2 . . . A 47 SER HB2 . 19391 1 512 . 1 1 47 47 SER HB3 H 1 4.059 0.007 . 2 . . . A 47 SER HB3 . 19391 1 513 . 1 1 47 47 SER C C 13 172.762 0.004 . 1 . . . A 47 SER C . 19391 1 514 . 1 1 47 47 SER CA C 13 56.797 0.042 . 1 . . . A 47 SER CA . 19391 1 515 . 1 1 47 47 SER CB C 13 66.892 0.035 . 1 . . . A 47 SER CB . 19391 1 516 . 1 1 47 47 SER N N 15 115.115 0.035 . 1 . . . A 47 SER N . 19391 1 517 . 1 1 48 48 LYS H H 1 8.994 0.005 . 1 . . . A 48 LYS H . 19391 1 518 . 1 1 48 48 LYS HA H 1 4.099 0.014 . 1 . . . A 48 LYS HA . 19391 1 519 . 1 1 48 48 LYS HB2 H 1 1.677 0.019 . 1 . . . A 48 LYS HB2 . 19391 1 520 . 1 1 48 48 LYS HD2 H 1 1.637 0.000 . 2 . . . A 48 LYS HD2 . 19391 1 521 . 1 1 48 48 LYS HD3 H 1 1.434 0.016 . 2 . . . A 48 LYS HD3 . 19391 1 522 . 1 1 48 48 LYS HE2 H 1 3.230 0.021 . 1 . . . A 48 LYS HE2 . 19391 1 523 . 1 1 48 48 LYS CA C 13 61.570 0.033 . 1 . . . A 48 LYS CA . 19391 1 524 . 1 1 48 48 LYS CB C 13 30.250 0.074 . 1 . . . A 48 LYS CB . 19391 1 525 . 1 1 48 48 LYS CD C 13 26.877 0.057 . 1 . . . A 48 LYS CD . 19391 1 526 . 1 1 48 48 LYS CE C 13 43.453 0.000 . 1 . . . A 48 LYS CE . 19391 1 527 . 1 1 48 48 LYS N N 15 122.914 0.095 . 1 . . . A 48 LYS N . 19391 1 528 . 1 1 49 49 PRO HA H 1 4.384 0.008 . 1 . . . A 49 PRO HA . 19391 1 529 . 1 1 49 49 PRO HB2 H 1 1.897 0.008 . 2 . . . A 49 PRO HB2 . 19391 1 530 . 1 1 49 49 PRO HB3 H 1 2.379 0.007 . 2 . . . A 49 PRO HB3 . 19391 1 531 . 1 1 49 49 PRO HG2 H 1 2.188 0.007 . 2 . . . A 49 PRO HG2 . 19391 1 532 . 1 1 49 49 PRO HG3 H 1 1.985 0.008 . 2 . . . A 49 PRO HG3 . 19391 1 533 . 1 1 49 49 PRO HD2 H 1 3.812 0.013 . 2 . . . A 49 PRO HD2 . 19391 1 534 . 1 1 49 49 PRO HD3 H 1 3.925 0.006 . 2 . . . A 49 PRO HD3 . 19391 1 535 . 1 1 49 49 PRO C C 13 179.505 0.023 . 1 . . . A 49 PRO C . 19391 1 536 . 1 1 49 49 PRO CA C 13 66.262 0.076 . 1 . . . A 49 PRO CA . 19391 1 537 . 1 1 49 49 PRO CB C 13 31.254 0.052 . 1 . . . A 49 PRO CB . 19391 1 538 . 1 1 49 49 PRO CG C 13 28.842 0.046 . 1 . . . A 49 PRO CG . 19391 1 539 . 1 1 49 49 PRO CD C 13 49.922 0.101 . 1 . . . A 49 PRO CD . 19391 1 540 . 1 1 50 50 GLN H H 1 7.333 0.007 . 1 . . . A 50 GLN H . 19391 1 541 . 1 1 50 50 GLN HA H 1 4.159 0.011 . 1 . . . A 50 GLN HA . 19391 1 542 . 1 1 50 50 GLN HB2 H 1 2.632 0.011 . 2 . . . A 50 GLN HB2 . 19391 1 543 . 1 1 50 50 GLN HB3 H 1 2.377 0.010 . 2 . . . A 50 GLN HB3 . 19391 1 544 . 1 1 50 50 GLN HG2 H 1 2.565 0.010 . 2 . . . A 50 GLN HG2 . 19391 1 545 . 1 1 50 50 GLN HG3 H 1 2.817 0.006 . 2 . . . A 50 GLN HG3 . 19391 1 546 . 1 1 50 50 GLN HE21 H 1 6.992 0.004 . 1 . . . A 50 GLN HE21 . 19391 1 547 . 1 1 50 50 GLN HE22 H 1 7.647 0.012 . 1 . . . A 50 GLN HE22 . 19391 1 548 . 1 1 50 50 GLN C C 13 179.539 0.000 . 1 . . . A 50 GLN C . 19391 1 549 . 1 1 50 50 GLN CA C 13 59.213 0.056 . 1 . . . A 50 GLN CA . 19391 1 550 . 1 1 50 50 GLN CB C 13 29.365 0.054 . 1 . . . A 50 GLN CB . 19391 1 551 . 1 1 50 50 GLN CG C 13 33.661 0.035 . 1 . . . A 50 GLN CG . 19391 1 552 . 1 1 50 50 GLN N N 15 116.141 0.027 . 1 . . . A 50 GLN N . 19391 1 553 . 1 1 50 50 GLN NE2 N 15 111.879 0.032 . 1 . . . A 50 GLN NE2 . 19391 1 554 . 1 1 51 51 LEU H H 1 7.957 0.006 . 1 . . . A 51 LEU H . 19391 1 555 . 1 1 51 51 LEU HA H 1 3.812 0.011 . 1 . . . A 51 LEU HA . 19391 1 556 . 1 1 51 51 LEU HB2 H 1 1.814 0.004 . 2 . . . A 51 LEU HB2 . 19391 1 557 . 1 1 51 51 LEU HB3 H 1 1.558 0.007 . 2 . . . A 51 LEU HB3 . 19391 1 558 . 1 1 51 51 LEU HG H 1 1.155 0.008 . 1 . . . A 51 LEU HG . 19391 1 559 . 1 1 51 51 LEU HD11 H 1 0.148 0.008 . 2 . . . A 51 LEU HD11 . 19391 1 560 . 1 1 51 51 LEU HD12 H 1 0.148 0.008 . 2 . . . A 51 LEU HD12 . 19391 1 561 . 1 1 51 51 LEU HD13 H 1 0.148 0.008 . 2 . . . A 51 LEU HD13 . 19391 1 562 . 1 1 51 51 LEU HD21 H 1 0.159 0.013 . 2 . . . A 51 LEU HD21 . 19391 1 563 . 1 1 51 51 LEU HD22 H 1 0.159 0.013 . 2 . . . A 51 LEU HD22 . 19391 1 564 . 1 1 51 51 LEU HD23 H 1 0.159 0.013 . 2 . . . A 51 LEU HD23 . 19391 1 565 . 1 1 51 51 LEU C C 13 177.948 0.035 . 1 . . . A 51 LEU C . 19391 1 566 . 1 1 51 51 LEU CA C 13 58.144 0.091 . 1 . . . A 51 LEU CA . 19391 1 567 . 1 1 51 51 LEU CB C 13 43.451 0.068 . 1 . . . A 51 LEU CB . 19391 1 568 . 1 1 51 51 LEU CG C 13 26.666 0.029 . 1 . . . A 51 LEU CG . 19391 1 569 . 1 1 51 51 LEU CD1 C 13 25.378 0.051 . 2 . . . A 51 LEU CD1 . 19391 1 570 . 1 1 51 51 LEU CD2 C 13 25.948 0.069 . 2 . . . A 51 LEU CD2 . 19391 1 571 . 1 1 51 51 LEU N N 15 122.318 0.065 . 1 . . . A 51 LEU N . 19391 1 572 . 1 1 52 52 ALA H H 1 9.134 0.004 . 1 . . . A 52 ALA H . 19391 1 573 . 1 1 52 52 ALA HA H 1 3.910 0.012 . 1 . . . A 52 ALA HA . 19391 1 574 . 1 1 52 52 ALA HB1 H 1 1.421 0.008 . 1 . . . A 52 ALA HB1 . 19391 1 575 . 1 1 52 52 ALA HB2 H 1 1.421 0.008 . 1 . . . A 52 ALA HB2 . 19391 1 576 . 1 1 52 52 ALA HB3 H 1 1.421 0.008 . 1 . . . A 52 ALA HB3 . 19391 1 577 . 1 1 52 52 ALA C C 13 181.360 0.016 . 1 . . . A 52 ALA C . 19391 1 578 . 1 1 52 52 ALA CA C 13 54.894 0.044 . 1 . . . A 52 ALA CA . 19391 1 579 . 1 1 52 52 ALA CB C 13 18.186 0.032 . 1 . . . A 52 ALA CB . 19391 1 580 . 1 1 52 52 ALA N N 15 120.627 0.042 . 1 . . . A 52 ALA N . 19391 1 581 . 1 1 53 53 ARG H H 1 8.095 0.005 . 1 . . . A 53 ARG H . 19391 1 582 . 1 1 53 53 ARG HA H 1 4.110 0.008 . 1 . . . A 53 ARG HA . 19391 1 583 . 1 1 53 53 ARG HB2 H 1 2.002 0.010 . 2 . . . A 53 ARG HB2 . 19391 1 584 . 1 1 53 53 ARG HB3 H 1 2.046 0.016 . 2 . . . A 53 ARG HB3 . 19391 1 585 . 1 1 53 53 ARG HG2 H 1 1.925 0.007 . 2 . . . A 53 ARG HG2 . 19391 1 586 . 1 1 53 53 ARG HG3 H 1 1.694 0.009 . 2 . . . A 53 ARG HG3 . 19391 1 587 . 1 1 53 53 ARG HD2 H 1 3.276 0.008 . 2 . . . A 53 ARG HD2 . 19391 1 588 . 1 1 53 53 ARG HD3 H 1 3.364 0.006 . 2 . . . A 53 ARG HD3 . 19391 1 589 . 1 1 53 53 ARG C C 13 178.186 0.010 . 1 . . . A 53 ARG C . 19391 1 590 . 1 1 53 53 ARG CA C 13 59.296 0.055 . 1 . . . A 53 ARG CA . 19391 1 591 . 1 1 53 53 ARG CB C 13 30.555 0.043 . 1 . . . A 53 ARG CB . 19391 1 592 . 1 1 53 53 ARG CG C 13 28.213 0.040 . 1 . . . A 53 ARG CG . 19391 1 593 . 1 1 53 53 ARG CD C 13 43.770 0.080 . 1 . . . A 53 ARG CD . 19391 1 594 . 1 1 53 53 ARG N N 15 118.087 0.029 . 1 . . . A 53 ARG N . 19391 1 595 . 1 1 54 54 TYR H H 1 7.584 0.004 . 1 . . . A 54 TYR H . 19391 1 596 . 1 1 54 54 TYR HA H 1 4.377 0.006 . 1 . . . A 54 TYR HA . 19391 1 597 . 1 1 54 54 TYR HB2 H 1 3.470 0.006 . 2 . . . A 54 TYR HB2 . 19391 1 598 . 1 1 54 54 TYR HB3 H 1 2.987 0.006 . 2 . . . A 54 TYR HB3 . 19391 1 599 . 1 1 54 54 TYR HD1 H 1 7.258 0.008 . 3 . . . A 54 TYR HD1 . 19391 1 600 . 1 1 54 54 TYR HD2 H 1 7.258 0.008 . 3 . . . A 54 TYR HD2 . 19391 1 601 . 1 1 54 54 TYR HE1 H 1 7.107 0.014 . 3 . . . A 54 TYR HE1 . 19391 1 602 . 1 1 54 54 TYR HE2 H 1 7.107 0.014 . 3 . . . A 54 TYR HE2 . 19391 1 603 . 1 1 54 54 TYR C C 13 177.809 0.007 . 1 . . . A 54 TYR C . 19391 1 604 . 1 1 54 54 TYR CA C 13 61.342 0.060 . 1 . . . A 54 TYR CA . 19391 1 605 . 1 1 54 54 TYR CB C 13 40.399 0.058 . 1 . . . A 54 TYR CB . 19391 1 606 . 1 1 54 54 TYR CD1 C 13 133.686 0.045 . 3 . . . A 54 TYR CD1 . 19391 1 607 . 1 1 54 54 TYR CD2 C 13 133.686 0.045 . 3 . . . A 54 TYR CD2 . 19391 1 608 . 1 1 54 54 TYR CE1 C 13 118.344 0.022 . 3 . . . A 54 TYR CE1 . 19391 1 609 . 1 1 54 54 TYR CE2 C 13 118.344 0.022 . 3 . . . A 54 TYR CE2 . 19391 1 610 . 1 1 54 54 TYR N N 15 119.692 0.023 . 1 . . . A 54 TYR N . 19391 1 611 . 1 1 55 55 LEU H H 1 8.279 0.007 . 1 . . . A 55 LEU H . 19391 1 612 . 1 1 55 55 LEU HA H 1 4.155 0.007 . 1 . . . A 55 LEU HA . 19391 1 613 . 1 1 55 55 LEU HB2 H 1 1.262 0.008 . 2 . . . A 55 LEU HB2 . 19391 1 614 . 1 1 55 55 LEU HB3 H 1 1.583 0.006 . 2 . . . A 55 LEU HB3 . 19391 1 615 . 1 1 55 55 LEU HG H 1 1.482 0.010 . 1 . . . A 55 LEU HG . 19391 1 616 . 1 1 55 55 LEU HD11 H 1 0.678 0.007 . 2 . . . A 55 LEU HD11 . 19391 1 617 . 1 1 55 55 LEU HD12 H 1 0.678 0.007 . 2 . . . A 55 LEU HD12 . 19391 1 618 . 1 1 55 55 LEU HD13 H 1 0.678 0.007 . 2 . . . A 55 LEU HD13 . 19391 1 619 . 1 1 55 55 LEU HD21 H 1 0.144 0.005 . 2 . . . A 55 LEU HD21 . 19391 1 620 . 1 1 55 55 LEU HD22 H 1 0.144 0.005 . 2 . . . A 55 LEU HD22 . 19391 1 621 . 1 1 55 55 LEU HD23 H 1 0.144 0.005 . 2 . . . A 55 LEU HD23 . 19391 1 622 . 1 1 55 55 LEU C C 13 178.784 0.000 . 1 . . . A 55 LEU C . 19391 1 623 . 1 1 55 55 LEU CA C 13 55.788 0.044 . 1 . . . A 55 LEU CA . 19391 1 624 . 1 1 55 55 LEU CB C 13 42.783 0.048 . 1 . . . A 55 LEU CB . 19391 1 625 . 1 1 55 55 LEU CG C 13 27.416 0.046 . 1 . . . A 55 LEU CG . 19391 1 626 . 1 1 55 55 LEU CD1 C 13 25.767 0.078 . 2 . . . A 55 LEU CD1 . 19391 1 627 . 1 1 55 55 LEU CD2 C 13 23.081 0.017 . 2 . . . A 55 LEU CD2 . 19391 1 628 . 1 1 55 55 LEU N N 15 117.313 0.083 . 1 . . . A 55 LEU N . 19391 1 629 . 1 1 56 56 GLY H H 1 7.911 0.005 . 1 . . . A 56 GLY H . 19391 1 630 . 1 1 56 56 GLY HA3 H 1 3.939 0.003 . 1 . . . A 56 GLY HA3 . 19391 1 631 . 1 1 56 56 GLY C C 13 174.749 0.000 . 1 . . . A 56 GLY C . 19391 1 632 . 1 1 56 56 GLY CA C 13 46.751 0.043 . 1 . . . A 56 GLY CA . 19391 1 633 . 1 1 56 56 GLY N N 15 108.526 0.032 . 1 . . . A 56 GLY N . 19391 1 634 . 1 1 57 57 GLY H H 1 8.644 0.004 . 1 . . . A 57 GLY H . 19391 1 635 . 1 1 57 57 GLY HA2 H 1 4.018 0.016 . 2 . . . A 57 GLY HA2 . 19391 1 636 . 1 1 57 57 GLY HA3 H 1 3.829 0.002 . 2 . . . A 57 GLY HA3 . 19391 1 637 . 1 1 57 57 GLY C C 13 175.034 0.051 . 1 . . . A 57 GLY C . 19391 1 638 . 1 1 57 57 GLY CA C 13 45.648 0.000 . 1 . . . A 57 GLY CA . 19391 1 639 . 1 1 57 57 GLY N N 15 109.514 0.015 . 1 . . . A 57 GLY N . 19391 1 640 . 1 1 58 58 SER H H 1 8.058 0.003 . 1 . . . A 58 SER H . 19391 1 641 . 1 1 58 58 SER HA H 1 4.355 0.003 . 1 . . . A 58 SER HA . 19391 1 642 . 1 1 58 58 SER HB2 H 1 3.884 0.008 . 1 . . . A 58 SER HB2 . 19391 1 643 . 1 1 58 58 SER C C 13 173.748 0.000 . 1 . . . A 58 SER C . 19391 1 644 . 1 1 58 58 SER CA C 13 60.013 0.062 . 1 . . . A 58 SER CA . 19391 1 645 . 1 1 58 58 SER CB C 13 64.173 0.037 . 1 . . . A 58 SER CB . 19391 1 646 . 1 1 58 58 SER N N 15 114.666 0.105 . 1 . . . A 58 SER N . 19391 1 647 . 1 1 59 59 MET H H 1 7.442 0.006 . 1 . . . A 59 MET H . 19391 1 648 . 1 1 59 59 MET HA H 1 4.475 0.003 . 1 . . . A 59 MET HA . 19391 1 649 . 1 1 59 59 MET HB3 H 1 1.696 0.007 . 1 . . . A 59 MET HB3 . 19391 1 650 . 1 1 59 59 MET HG2 H 1 2.147 0.007 . 2 . . . A 59 MET HG2 . 19391 1 651 . 1 1 59 59 MET HG3 H 1 2.086 0.007 . 2 . . . A 59 MET HG3 . 19391 1 652 . 1 1 59 59 MET HE1 H 1 1.816 0.004 . 1 . . . A 59 MET HE1 . 19391 1 653 . 1 1 59 59 MET HE2 H 1 1.816 0.004 . 1 . . . A 59 MET HE2 . 19391 1 654 . 1 1 59 59 MET HE3 H 1 1.816 0.004 . 1 . . . A 59 MET HE3 . 19391 1 655 . 1 1 59 59 MET C C 13 172.909 0.000 . 1 . . . A 59 MET C . 19391 1 656 . 1 1 59 59 MET CA C 13 56.185 0.000 . 1 . . . A 59 MET CA . 19391 1 657 . 1 1 59 59 MET CB C 13 35.552 0.002 . 1 . . . A 59 MET CB . 19391 1 658 . 1 1 59 59 MET CG C 13 31.666 0.037 . 1 . . . A 59 MET CG . 19391 1 659 . 1 1 59 59 MET CE C 13 17.030 0.017 . 1 . . . A 59 MET CE . 19391 1 660 . 1 1 59 59 MET N N 15 118.467 0.023 . 1 . . . A 59 MET N . 19391 1 661 . 1 1 60 60 ASP H H 1 8.401 0.005 . 1 . . . A 60 ASP H . 19391 1 662 . 1 1 60 60 ASP HA H 1 4.694 0.005 . 1 . . . A 60 ASP HA . 19391 1 663 . 1 1 60 60 ASP HB2 H 1 2.575 0.005 . 2 . . . A 60 ASP HB2 . 19391 1 664 . 1 1 60 60 ASP HB3 H 1 2.841 0.006 . 2 . . . A 60 ASP HB3 . 19391 1 665 . 1 1 60 60 ASP C C 13 176.867 0.000 . 1 . . . A 60 ASP C . 19391 1 666 . 1 1 60 60 ASP CA C 13 53.281 0.111 . 1 . . . A 60 ASP CA . 19391 1 667 . 1 1 60 60 ASP CB C 13 40.980 0.057 . 1 . . . A 60 ASP CB . 19391 1 668 . 1 1 60 60 ASP N N 15 121.779 0.037 . 1 . . . A 60 ASP N . 19391 1 669 . 1 1 61 61 LEU H H 1 9.015 0.006 . 1 . . . A 61 LEU H . 19391 1 670 . 1 1 61 61 LEU HA H 1 4.394 0.009 . 1 . . . A 61 LEU HA . 19391 1 671 . 1 1 61 61 LEU HB2 H 1 1.583 0.007 . 2 . . . A 61 LEU HB2 . 19391 1 672 . 1 1 61 61 LEU HB3 H 1 1.710 0.009 . 2 . . . A 61 LEU HB3 . 19391 1 673 . 1 1 61 61 LEU HG H 1 1.362 0.013 . 1 . . . A 61 LEU HG . 19391 1 674 . 1 1 61 61 LEU HD11 H 1 0.429 0.012 . 2 . . . A 61 LEU HD11 . 19391 1 675 . 1 1 61 61 LEU HD12 H 1 0.429 0.012 . 2 . . . A 61 LEU HD12 . 19391 1 676 . 1 1 61 61 LEU HD13 H 1 0.429 0.012 . 2 . . . A 61 LEU HD13 . 19391 1 677 . 1 1 61 61 LEU HD21 H 1 0.149 0.006 . 2 . . . A 61 LEU HD21 . 19391 1 678 . 1 1 61 61 LEU HD22 H 1 0.149 0.006 . 2 . . . A 61 LEU HD22 . 19391 1 679 . 1 1 61 61 LEU HD23 H 1 0.149 0.006 . 2 . . . A 61 LEU HD23 . 19391 1 680 . 1 1 61 61 LEU C C 13 178.536 0.010 . 1 . . . A 61 LEU C . 19391 1 681 . 1 1 61 61 LEU CA C 13 54.039 0.068 . 1 . . . A 61 LEU CA . 19391 1 682 . 1 1 61 61 LEU CB C 13 41.613 0.069 . 1 . . . A 61 LEU CB . 19391 1 683 . 1 1 61 61 LEU CG C 13 26.965 0.073 . 1 . . . A 61 LEU CG . 19391 1 684 . 1 1 61 61 LEU CD1 C 13 25.641 0.019 . 2 . . . A 61 LEU CD1 . 19391 1 685 . 1 1 61 61 LEU CD2 C 13 22.737 0.048 . 2 . . . A 61 LEU CD2 . 19391 1 686 . 1 1 61 61 LEU N N 15 126.474 0.066 . 1 . . . A 61 LEU N . 19391 1 687 . 1 1 62 62 SER H H 1 8.871 0.004 . 1 . . . A 62 SER H . 19391 1 688 . 1 1 62 62 SER HA H 1 4.125 0.006 . 1 . . . A 62 SER HA . 19391 1 689 . 1 1 62 62 SER HB2 H 1 3.926 0.002 . 2 . . . A 62 SER HB2 . 19391 1 690 . 1 1 62 62 SER HB3 H 1 3.994 0.001 . 2 . . . A 62 SER HB3 . 19391 1 691 . 1 1 62 62 SER C C 13 176.669 0.000 . 1 . . . A 62 SER C . 19391 1 692 . 1 1 62 62 SER CA C 13 63.345 0.003 . 1 . . . A 62 SER CA . 19391 1 693 . 1 1 62 62 SER CB C 13 62.553 0.013 . 1 . . . A 62 SER CB . 19391 1 694 . 1 1 62 62 SER N N 15 120.014 0.038 . 1 . . . A 62 SER N . 19391 1 695 . 1 1 63 63 THR H H 1 8.363 0.006 . 1 . . . A 63 THR H . 19391 1 696 . 1 1 63 63 THR HA H 1 4.510 0.006 . 1 . . . A 63 THR HA . 19391 1 697 . 1 1 63 63 THR HB H 1 4.569 0.005 . 1 . . . A 63 THR HB . 19391 1 698 . 1 1 63 63 THR HG21 H 1 1.066 0.003 . 1 . . . A 63 THR HG21 . 19391 1 699 . 1 1 63 63 THR HG22 H 1 1.066 0.003 . 1 . . . A 63 THR HG22 . 19391 1 700 . 1 1 63 63 THR HG23 H 1 1.066 0.003 . 1 . . . A 63 THR HG23 . 19391 1 701 . 1 1 63 63 THR C C 13 173.862 0.000 . 1 . . . A 63 THR C . 19391 1 702 . 1 1 63 63 THR CA C 13 61.006 0.065 . 1 . . . A 63 THR CA . 19391 1 703 . 1 1 63 63 THR CB C 13 67.976 0.039 . 1 . . . A 63 THR CB . 19391 1 704 . 1 1 63 63 THR CG2 C 13 21.532 0.008 . 1 . . . A 63 THR CG2 . 19391 1 705 . 1 1 63 63 THR N N 15 110.495 0.040 . 1 . . . A 63 THR N . 19391 1 706 . 1 1 64 64 PHE H H 1 7.472 0.006 . 1 . . . A 64 PHE H . 19391 1 707 . 1 1 64 64 PHE HA H 1 4.616 0.008 . 1 . . . A 64 PHE HA . 19391 1 708 . 1 1 64 64 PHE HB2 H 1 2.759 0.007 . 2 . . . A 64 PHE HB2 . 19391 1 709 . 1 1 64 64 PHE HB3 H 1 2.904 0.012 . 2 . . . A 64 PHE HB3 . 19391 1 710 . 1 1 64 64 PHE HD1 H 1 6.731 0.011 . 3 . . . A 64 PHE HD1 . 19391 1 711 . 1 1 64 64 PHE HD2 H 1 6.731 0.011 . 3 . . . A 64 PHE HD2 . 19391 1 712 . 1 1 64 64 PHE HE1 H 1 6.632 0.016 . 3 . . . A 64 PHE HE1 . 19391 1 713 . 1 1 64 64 PHE HE2 H 1 6.632 0.016 . 3 . . . A 64 PHE HE2 . 19391 1 714 . 1 1 64 64 PHE C C 13 173.716 0.002 . 1 . . . A 64 PHE C . 19391 1 715 . 1 1 64 64 PHE CA C 13 58.017 0.038 . 1 . . . A 64 PHE CA . 19391 1 716 . 1 1 64 64 PHE CB C 13 40.944 0.058 . 1 . . . A 64 PHE CB . 19391 1 717 . 1 1 64 64 PHE CD1 C 13 130.753 0.075 . 3 . . . A 64 PHE CD1 . 19391 1 718 . 1 1 64 64 PHE CD2 C 13 130.753 0.075 . 3 . . . A 64 PHE CD2 . 19391 1 719 . 1 1 64 64 PHE CE1 C 13 130.334 0.014 . 3 . . . A 64 PHE CE1 . 19391 1 720 . 1 1 64 64 PHE CE2 C 13 130.334 0.014 . 3 . . . A 64 PHE CE2 . 19391 1 721 . 1 1 64 64 PHE N N 15 123.605 0.043 . 1 . . . A 64 PHE N . 19391 1 722 . 1 1 65 65 ASP H H 1 8.574 0.005 . 1 . . . A 65 ASP H . 19391 1 723 . 1 1 65 65 ASP HA H 1 4.527 0.004 . 1 . . . A 65 ASP HA . 19391 1 724 . 1 1 65 65 ASP HB3 H 1 2.261 0.006 . 1 . . . A 65 ASP HB3 . 19391 1 725 . 1 1 65 65 ASP C C 13 173.973 0.000 . 1 . . . A 65 ASP C . 19391 1 726 . 1 1 65 65 ASP CA C 13 52.813 0.017 . 1 . . . A 65 ASP CA . 19391 1 727 . 1 1 65 65 ASP CB C 13 41.948 0.005 . 1 . . . A 65 ASP CB . 19391 1 728 . 1 1 65 65 ASP N N 15 129.564 0.037 . 1 . . . A 65 ASP N . 19391 1 729 . 1 1 66 66 PHE H H 1 8.886 0.007 . 1 . . . A 66 PHE H . 19391 1 730 . 1 1 66 66 PHE HA H 1 3.657 0.009 . 1 . . . A 66 PHE HA . 19391 1 731 . 1 1 66 66 PHE HB2 H 1 3.360 0.007 . 2 . . . A 66 PHE HB2 . 19391 1 732 . 1 1 66 66 PHE HB3 H 1 2.941 0.011 . 2 . . . A 66 PHE HB3 . 19391 1 733 . 1 1 66 66 PHE HD1 H 1 7.047 0.020 . 3 . . . A 66 PHE HD1 . 19391 1 734 . 1 1 66 66 PHE HD2 H 1 7.047 0.020 . 3 . . . A 66 PHE HD2 . 19391 1 735 . 1 1 66 66 PHE HE1 H 1 7.277 0.021 . 3 . . . A 66 PHE HE1 . 19391 1 736 . 1 1 66 66 PHE HE2 H 1 7.277 0.021 . 3 . . . A 66 PHE HE2 . 19391 1 737 . 1 1 66 66 PHE C C 13 177.535 0.000 . 1 . . . A 66 PHE C . 19391 1 738 . 1 1 66 66 PHE CA C 13 61.746 0.034 . 1 . . . A 66 PHE CA . 19391 1 739 . 1 1 66 66 PHE CB C 13 41.242 0.058 . 1 . . . A 66 PHE CB . 19391 1 740 . 1 1 66 66 PHE N N 15 128.221 0.071 . 1 . . . A 66 PHE N . 19391 1 741 . 1 1 67 67 ARG H H 1 8.804 0.005 . 1 . . . A 67 ARG H . 19391 1 742 . 1 1 67 67 ARG HA H 1 4.761 0.009 . 1 . . . A 67 ARG HA . 19391 1 743 . 1 1 67 67 ARG HB2 H 1 1.995 0.003 . 2 . . . A 67 ARG HB2 . 19391 1 744 . 1 1 67 67 ARG HB3 H 1 2.166 0.009 . 2 . . . A 67 ARG HB3 . 19391 1 745 . 1 1 67 67 ARG HG2 H 1 1.809 0.005 . 2 . . . A 67 ARG HG2 . 19391 1 746 . 1 1 67 67 ARG HG3 H 1 1.700 0.016 . 2 . . . A 67 ARG HG3 . 19391 1 747 . 1 1 67 67 ARG HD3 H 1 3.335 0.005 . 1 . . . A 67 ARG HD3 . 19391 1 748 . 1 1 67 67 ARG C C 13 178.024 0.000 . 1 . . . A 67 ARG C . 19391 1 749 . 1 1 67 67 ARG CA C 13 59.661 0.054 . 1 . . . A 67 ARG CA . 19391 1 750 . 1 1 67 67 ARG CB C 13 29.729 0.090 . 1 . . . A 67 ARG CB . 19391 1 751 . 1 1 67 67 ARG CG C 13 27.447 0.062 . 1 . . . A 67 ARG CG . 19391 1 752 . 1 1 67 67 ARG CD C 13 42.932 0.066 . 1 . . . A 67 ARG CD . 19391 1 753 . 1 1 67 67 ARG N N 15 116.246 0.066 . 1 . . . A 67 ARG N . 19391 1 754 . 1 1 68 68 THR H H 1 7.407 0.004 . 1 . . . A 68 THR H . 19391 1 755 . 1 1 68 68 THR HA H 1 4.199 0.002 . 1 . . . A 68 THR HA . 19391 1 756 . 1 1 68 68 THR HB H 1 4.086 0.002 . 1 . . . A 68 THR HB . 19391 1 757 . 1 1 68 68 THR HG21 H 1 1.148 0.007 . 1 . . . A 68 THR HG21 . 19391 1 758 . 1 1 68 68 THR HG22 H 1 1.148 0.007 . 1 . . . A 68 THR HG22 . 19391 1 759 . 1 1 68 68 THR HG23 H 1 1.148 0.007 . 1 . . . A 68 THR HG23 . 19391 1 760 . 1 1 68 68 THR C C 13 176.417 0.000 . 1 . . . A 68 THR C . 19391 1 761 . 1 1 68 68 THR CA C 13 62.233 0.031 . 1 . . . A 68 THR CA . 19391 1 762 . 1 1 68 68 THR CB C 13 71.221 0.072 . 1 . . . A 68 THR CB . 19391 1 763 . 1 1 68 68 THR CG2 C 13 21.578 0.062 . 1 . . . A 68 THR CG2 . 19391 1 764 . 1 1 68 68 THR N N 15 105.409 0.046 . 1 . . . A 68 THR N . 19391 1 765 . 1 1 69 69 GLY H H 1 8.344 0.005 . 1 . . . A 69 GLY H . 19391 1 766 . 1 1 69 69 GLY HA2 H 1 3.847 0.000 . 2 . . . A 69 GLY HA2 . 19391 1 767 . 1 1 69 69 GLY HA3 H 1 3.707 0.000 . 2 . . . A 69 GLY HA3 . 19391 1 768 . 1 1 69 69 GLY CA C 13 47.214 0.056 . 1 . . . A 69 GLY CA . 19391 1 769 . 1 1 69 69 GLY N N 15 113.199 0.028 . 1 . . . A 69 GLY N . 19391 1 770 . 1 1 70 70 LYS H H 1 6.887 0.007 . 1 . . . A 70 LYS H . 19391 1 771 . 1 1 70 70 LYS HA H 1 4.398 0.013 . 1 . . . A 70 LYS HA . 19391 1 772 . 1 1 70 70 LYS HB2 H 1 1.485 0.009 . 2 . . . A 70 LYS HB2 . 19391 1 773 . 1 1 70 70 LYS HB3 H 1 1.661 0.005 . 2 . . . A 70 LYS HB3 . 19391 1 774 . 1 1 70 70 LYS HG2 H 1 1.260 0.004 . 1 . . . A 70 LYS HG2 . 19391 1 775 . 1 1 70 70 LYS HD2 H 1 1.589 0.006 . 1 . . . A 70 LYS HD2 . 19391 1 776 . 1 1 70 70 LYS HE2 H 1 2.931 0.007 . 1 . . . A 70 LYS HE2 . 19391 1 777 . 1 1 70 70 LYS C C 13 175.022 0.019 . 1 . . . A 70 LYS C . 19391 1 778 . 1 1 70 70 LYS CA C 13 54.613 0.066 . 1 . . . A 70 LYS CA . 19391 1 779 . 1 1 70 70 LYS CB C 13 35.075 0.073 . 1 . . . A 70 LYS CB . 19391 1 780 . 1 1 70 70 LYS CG C 13 24.865 0.023 . 1 . . . A 70 LYS CG . 19391 1 781 . 1 1 70 70 LYS CD C 13 29.038 0.088 . 1 . . . A 70 LYS CD . 19391 1 782 . 1 1 70 70 LYS CE C 13 42.260 0.033 . 1 . . . A 70 LYS CE . 19391 1 783 . 1 1 70 70 LYS N N 15 116.533 0.066 . 1 . . . A 70 LYS N . 19391 1 784 . 1 1 71 71 MET H H 1 8.423 0.006 . 1 . . . A 71 MET H . 19391 1 785 . 1 1 71 71 MET HA H 1 4.770 0.008 . 1 . . . A 71 MET HA . 19391 1 786 . 1 1 71 71 MET HB2 H 1 2.134 0.011 . 2 . . . A 71 MET HB2 . 19391 1 787 . 1 1 71 71 MET HB3 H 1 1.919 0.004 . 2 . . . A 71 MET HB3 . 19391 1 788 . 1 1 71 71 MET HG2 H 1 2.622 0.003 . 1 . . . A 71 MET HG2 . 19391 1 789 . 1 1 71 71 MET HE1 H 1 2.010 0.002 . 1 . . . A 71 MET HE1 . 19391 1 790 . 1 1 71 71 MET HE2 H 1 2.010 0.002 . 1 . . . A 71 MET HE2 . 19391 1 791 . 1 1 71 71 MET HE3 H 1 2.010 0.002 . 1 . . . A 71 MET HE3 . 19391 1 792 . 1 1 71 71 MET C C 13 175.810 0.014 . 1 . . . A 71 MET C . 19391 1 793 . 1 1 71 71 MET CA C 13 54.296 0.058 . 1 . . . A 71 MET CA . 19391 1 794 . 1 1 71 71 MET CB C 13 32.118 0.057 . 1 . . . A 71 MET CB . 19391 1 795 . 1 1 71 71 MET CG C 13 32.690 0.003 . 1 . . . A 71 MET CG . 19391 1 796 . 1 1 71 71 MET CE C 13 17.342 0.025 . 1 . . . A 71 MET CE . 19391 1 797 . 1 1 71 71 MET N N 15 119.590 0.036 . 1 . . . A 71 MET N . 19391 1 798 . 1 1 72 72 LEU H H 1 8.168 0.004 . 1 . . . A 72 LEU H . 19391 1 799 . 1 1 72 72 LEU HA H 1 4.156 0.003 . 1 . . . A 72 LEU HA . 19391 1 800 . 1 1 72 72 LEU HB3 H 1 1.580 0.005 . 1 . . . A 72 LEU HB3 . 19391 1 801 . 1 1 72 72 LEU HG H 1 1.704 0.000 . 1 . . . A 72 LEU HG . 19391 1 802 . 1 1 72 72 LEU HD11 H 1 0.783 0.011 . 2 . . . A 72 LEU HD11 . 19391 1 803 . 1 1 72 72 LEU HD12 H 1 0.783 0.011 . 2 . . . A 72 LEU HD12 . 19391 1 804 . 1 1 72 72 LEU HD13 H 1 0.783 0.011 . 2 . . . A 72 LEU HD13 . 19391 1 805 . 1 1 72 72 LEU HD21 H 1 0.820 0.017 . 2 . . . A 72 LEU HD21 . 19391 1 806 . 1 1 72 72 LEU HD22 H 1 0.820 0.017 . 2 . . . A 72 LEU HD22 . 19391 1 807 . 1 1 72 72 LEU HD23 H 1 0.820 0.017 . 2 . . . A 72 LEU HD23 . 19391 1 808 . 1 1 72 72 LEU C C 13 182.447 0.000 . 1 . . . A 72 LEU C . 19391 1 809 . 1 1 72 72 LEU CA C 13 56.739 0.113 . 1 . . . A 72 LEU CA . 19391 1 810 . 1 1 72 72 LEU CB C 13 42.838 0.063 . 1 . . . A 72 LEU CB . 19391 1 811 . 1 1 72 72 LEU CG C 13 27.275 0.032 . 1 . . . A 72 LEU CG . 19391 1 812 . 1 1 72 72 LEU CD1 C 13 23.126 0.064 . 2 . . . A 72 LEU CD1 . 19391 1 813 . 1 1 72 72 LEU CD2 C 13 25.299 0.089 . 2 . . . A 72 LEU CD2 . 19391 1 814 . 1 1 72 72 LEU N N 15 131.626 0.042 . 1 . . . A 72 LEU N . 19391 1 stop_ save_