data_16001 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16001 _Entry.Title ; SOLUTION STRUCTURE OF DNA BINDING DOMAIN OF E. COLI ARAC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-10-23 _Entry.Accession_date 2008-10-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 Michael Rodgers M. E. . 16001 2 Robert Schleif R. F. . 16001 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16001 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 465 16001 '15N chemical shifts' 114 16001 '1H chemical shifts' 715 16001 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 4 . . 2010-06-02 2008-10-23 update BMRB 'edit assembly name' 16001 3 . . 2009-08-27 2008-10-23 update BMRB 'complete entry citation' 16001 2 . . 2009-05-27 2008-10-23 update BMRB 'update entry citation' 16001 1 . . 2008-11-07 2008-10-23 original author 'original release' 16001 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1BL0 'homolog MarA' 16001 PDB 1D5Y 'homolog Rob' 16001 PDB 2K9S 'BMRB Entry Tracking System' 16001 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16001 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19422057 _Citation.Full_citation . _Citation.Title 'Solution Structure of the DNA binding domain of AraC protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 77 _Citation.Journal_issue 1 _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 202 _Citation.Page_last 208 _Citation.Year 2009 _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 Michael Rodgers M. E. . 16001 1 2 Robert Schleif R. . . 16001 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'AraC family' 16001 1 'DNA binding' 16001 1 'Gene regulation' 16001 1 'Transcription regulator' 16001 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16001 _Assembly.ID 1 _Assembly.Name AraC-DBD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 AraC-DBD 1 $AraC-DBD A . yes native no no . . . 16001 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AraC-DBD _Entity.Sf_category entity _Entity.Sf_framecode AraC-DBD _Entity.Entry_ID 16001 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AraC-DBD _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 ; MDNRVREACQYISDHLADSN FDIASVAQHVCLSPSRLSHL FRQQLGISVLSWREDQRISQ AKLLLSTTRMPIATVGRNVG FDDQLYFSRVFKKCTGASPS EFRAGCE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 175 through 280 of native E. coli AraC' _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'DNA binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12096.795 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2K9S . "Solution Structure Of Dna Binding Domain Of E. Coli Arac" . . . . . 100.00 107 100.00 100.00 2.26e-72 . . . . 16001 1 2 no DBJ BAB33491 . "transcriptional regulator for ara operon [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 3 no DBJ BAB96633 . "DNA-binding transcriptional dual regulator [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 4 no DBJ BAG75588 . "transcriptional regulator [Escherichia coli SE11]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 5 no DBJ BAI23427 . "DNA-binding transcriptional dual regulator AraC [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 292 100.00 100.00 6.95e-70 . . . . 16001 1 6 no DBJ BAI28943 . "DNA-binding transcriptional dual regulator AraC [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 7 no EMBL CAA23507 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 8 no EMBL CAA23508 . "araC [Escherichia coli K-12]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 9 no EMBL CAL59724 . "transcriptional regulator AraC [Cloning vector pSC101BADgbaA-ISceI(amp)]" . . . . . 100.00 309 100.00 100.00 8.49e-70 . . . . 16001 1 10 no EMBL CAP74634 . "Arabinose operon regulatory protein [Escherichia coli LF82]" . . . . . 100.00 281 100.00 100.00 7.43e-70 . . . . 16001 1 11 no EMBL CAQ30582 . "AraC transcriptional dual regulator [Escherichia coli BL21(DE3)]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 12 no GB AAA23092 . "araC regulatory protein [Citrobacter freundii]" . . . . . 100.00 281 99.07 100.00 3.04e-69 . . . . 16001 1 13 no GB AAA23466 . "araC protein [Escherichia coli]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 14 no GB AAA27026 . "araC protein [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 281 97.20 100.00 1.36e-67 . . . . 16001 1 15 no GB AAC53662 . "araC protein [Cloning vector pBAD-GFPuv]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 16 no GB AAC73175 . "ara regulon transcriptional activator; autorepressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 17 no REF NP_308095 . "AraC family transcriptional regulator [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 18 no REF NP_414606 . "ara regulon transcriptional activator; autorepressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 19 no REF NP_459109 . "DNA-binding transcriptional regulator AraC [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 281 97.20 100.00 1.36e-67 . . . . 16001 1 20 no REF NP_706017 . "DNA-binding transcriptional regulator AraC [Shigella flexneri 2a str. 301]" . . . . . 100.00 292 100.00 100.00 9.21e-70 . . . . 16001 1 21 no REF WP_000840169 . "transcriptional regulator [Escherichia fergusonii]" . . . . . 100.00 281 97.20 100.00 9.11e-68 . . . . 16001 1 22 no SP P03022 . "RecName: Full=Arabinose operon regulatory protein" . . . . . 100.00 281 97.20 100.00 1.36e-67 . . . . 16001 1 23 no SP P0A9E0 . "RecName: Full=Arabinose operon regulatory protein" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 24 no SP P0A9E1 . "RecName: Full=Arabinose operon regulatory protein" . . . . . 100.00 292 100.00 100.00 8.63e-70 . . . . 16001 1 25 no SP P11765 . "RecName: Full=Arabinose operon regulatory protein" . . . . . 100.00 281 99.07 100.00 3.04e-69 . . . . 16001 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transcription regulator' 16001 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16001 1 2 . ASP . 16001 1 3 . ASN . 16001 1 4 . ARG . 16001 1 5 . VAL . 16001 1 6 . ARG . 16001 1 7 . GLU . 16001 1 8 . ALA . 16001 1 9 . CYS . 16001 1 10 . GLN . 16001 1 11 . TYR . 16001 1 12 . ILE . 16001 1 13 . SER . 16001 1 14 . ASP . 16001 1 15 . HIS . 16001 1 16 . LEU . 16001 1 17 . ALA . 16001 1 18 . ASP . 16001 1 19 . SER . 16001 1 20 . ASN . 16001 1 21 . PHE . 16001 1 22 . ASP . 16001 1 23 . ILE . 16001 1 24 . ALA . 16001 1 25 . SER . 16001 1 26 . VAL . 16001 1 27 . ALA . 16001 1 28 . GLN . 16001 1 29 . HIS . 16001 1 30 . VAL . 16001 1 31 . CYS . 16001 1 32 . LEU . 16001 1 33 . SER . 16001 1 34 . PRO . 16001 1 35 . SER . 16001 1 36 . ARG . 16001 1 37 . LEU . 16001 1 38 . SER . 16001 1 39 . HIS . 16001 1 40 . LEU . 16001 1 41 . PHE . 16001 1 42 . ARG . 16001 1 43 . GLN . 16001 1 44 . GLN . 16001 1 45 . LEU . 16001 1 46 . GLY . 16001 1 47 . ILE . 16001 1 48 . SER . 16001 1 49 . VAL . 16001 1 50 . LEU . 16001 1 51 . SER . 16001 1 52 . TRP . 16001 1 53 . ARG . 16001 1 54 . GLU . 16001 1 55 . ASP . 16001 1 56 . GLN . 16001 1 57 . ARG . 16001 1 58 . ILE . 16001 1 59 . SER . 16001 1 60 . GLN . 16001 1 61 . ALA . 16001 1 62 . LYS . 16001 1 63 . LEU . 16001 1 64 . LEU . 16001 1 65 . LEU . 16001 1 66 . SER . 16001 1 67 . THR . 16001 1 68 . THR . 16001 1 69 . ARG . 16001 1 70 . MET . 16001 1 71 . PRO . 16001 1 72 . ILE . 16001 1 73 . ALA . 16001 1 74 . THR . 16001 1 75 . VAL . 16001 1 76 . GLY . 16001 1 77 . ARG . 16001 1 78 . ASN . 16001 1 79 . VAL . 16001 1 80 . GLY . 16001 1 81 . PHE . 16001 1 82 . ASP . 16001 1 83 . ASP . 16001 1 84 . GLN . 16001 1 85 . LEU . 16001 1 86 . TYR . 16001 1 87 . PHE . 16001 1 88 . SER . 16001 1 89 . ARG . 16001 1 90 . VAL . 16001 1 91 . PHE . 16001 1 92 . LYS . 16001 1 93 . LYS . 16001 1 94 . CYS . 16001 1 95 . THR . 16001 1 96 . GLY . 16001 1 97 . ALA . 16001 1 98 . SER . 16001 1 99 . PRO . 16001 1 100 . SER . 16001 1 101 . GLU . 16001 1 102 . PHE . 16001 1 103 . ARG . 16001 1 104 . ALA . 16001 1 105 . GLY . 16001 1 106 . CYS . 16001 1 107 . GLU . 16001 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16001 1 . ASP 2 2 16001 1 . ASN 3 3 16001 1 . ARG 4 4 16001 1 . VAL 5 5 16001 1 . ARG 6 6 16001 1 . GLU 7 7 16001 1 . ALA 8 8 16001 1 . CYS 9 9 16001 1 . GLN 10 10 16001 1 . TYR 11 11 16001 1 . ILE 12 12 16001 1 . SER 13 13 16001 1 . ASP 14 14 16001 1 . HIS 15 15 16001 1 . LEU 16 16 16001 1 . ALA 17 17 16001 1 . ASP 18 18 16001 1 . SER 19 19 16001 1 . ASN 20 20 16001 1 . PHE 21 21 16001 1 . ASP 22 22 16001 1 . ILE 23 23 16001 1 . ALA 24 24 16001 1 . SER 25 25 16001 1 . VAL 26 26 16001 1 . ALA 27 27 16001 1 . GLN 28 28 16001 1 . HIS 29 29 16001 1 . VAL 30 30 16001 1 . CYS 31 31 16001 1 . LEU 32 32 16001 1 . SER 33 33 16001 1 . PRO 34 34 16001 1 . SER 35 35 16001 1 . ARG 36 36 16001 1 . LEU 37 37 16001 1 . SER 38 38 16001 1 . HIS 39 39 16001 1 . LEU 40 40 16001 1 . PHE 41 41 16001 1 . ARG 42 42 16001 1 . GLN 43 43 16001 1 . GLN 44 44 16001 1 . LEU 45 45 16001 1 . GLY 46 46 16001 1 . ILE 47 47 16001 1 . SER 48 48 16001 1 . VAL 49 49 16001 1 . LEU 50 50 16001 1 . SER 51 51 16001 1 . TRP 52 52 16001 1 . ARG 53 53 16001 1 . GLU 54 54 16001 1 . ASP 55 55 16001 1 . GLN 56 56 16001 1 . ARG 57 57 16001 1 . ILE 58 58 16001 1 . SER 59 59 16001 1 . GLN 60 60 16001 1 . ALA 61 61 16001 1 . LYS 62 62 16001 1 . LEU 63 63 16001 1 . LEU 64 64 16001 1 . LEU 65 65 16001 1 . SER 66 66 16001 1 . THR 67 67 16001 1 . THR 68 68 16001 1 . ARG 69 69 16001 1 . MET 70 70 16001 1 . PRO 71 71 16001 1 . ILE 72 72 16001 1 . ALA 73 73 16001 1 . THR 74 74 16001 1 . VAL 75 75 16001 1 . GLY 76 76 16001 1 . ARG 77 77 16001 1 . ASN 78 78 16001 1 . VAL 79 79 16001 1 . GLY 80 80 16001 1 . PHE 81 81 16001 1 . ASP 82 82 16001 1 . ASP 83 83 16001 1 . GLN 84 84 16001 1 . LEU 85 85 16001 1 . TYR 86 86 16001 1 . PHE 87 87 16001 1 . SER 88 88 16001 1 . ARG 89 89 16001 1 . VAL 90 90 16001 1 . PHE 91 91 16001 1 . LYS 92 92 16001 1 . LYS 93 93 16001 1 . CYS 94 94 16001 1 . THR 95 95 16001 1 . GLY 96 96 16001 1 . ALA 97 97 16001 1 . SER 98 98 16001 1 . PRO 99 99 16001 1 . SER 100 100 16001 1 . GLU 101 101 16001 1 . PHE 102 102 16001 1 . ARG 103 103 16001 1 . ALA 104 104 16001 1 . GLY 105 105 16001 1 . CYS 106 106 16001 1 . GLU 107 107 16001 1 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 16001 _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 $AraC-DBD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K-12 . . . . . . . . . . . . . . . araC . . . . 16001 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 16001 _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 $AraC-DBD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET24d . . . . . . 16001 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AraC-DBD-1 _Sample.Sf_category sample _Sample.Sf_framecode AraC-DBD-1 _Sample.Entry_ID 16001 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6MM ARAC DBD, U-15N, 50MM PHOSPHATE BUFFER NA; 400MM NACL; 0.1MM NAN3' _Sample.Aggregate_sample_number 2 _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 AraC-DBD '[U-100% 15N]' . . 1 $AraC-DBD . . . 0.5 1.0 mM . . . . 16001 1 2 'PHOSPHATE BUFFER' 'natural abundance' . . . . . . 50 . . mM . . . . 16001 1 3 NACL 'natural abundance' . . . . . . 400 . . mM . . . . 16001 1 4 NAN3 'natural abundance' . . . . . . 0.1 . . mM . . . . 16001 1 stop_ save_ save_AraC-DBD-2 _Sample.Sf_category sample _Sample.Sf_framecode AraC-DBD-2 _Sample.Entry_ID 16001 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6MM ARAC DBD, U-15N, 50MM PHOSPHATE BUFFER NA; 400MM NACL; 0.1MM NAN3' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AraC-DBD '[U-100% 13C; U-100% 15N]' . . 1 $AraC-DBD . . 0.5-1.0 . . mM . . . . 16001 2 2 'PHOSPHATE BUFFER' 'natural abundance' . . . . . . 50 . . mM . . . . 16001 2 3 NACL 'natural abundance' . . . . . . 400 . . mM . . . . 16001 2 4 NAN3 'natural abundance' . . . . . . 0.1 . . mM . . . . 16001 2 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 16001 _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' 400 . mM 16001 1 pH 6.0 . pH 16001 1 pressure 1 . atm 16001 1 temperature 298 . K 16001 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16001 _Software.ID 1 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P.GUNTERT ET AL.' . . 16001 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16001 1 stop_ save_ save_ATNOS-CANDID _Software.Sf_category software _Software.Sf_framecode ATNOS-CANDID _Software.Entry_ID 16001 _Software.ID 2 _Software.Name ATHNOS-CANDID _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 16001 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16001 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16001 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16001 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16001 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 16001 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16001 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16001 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 16001 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 16001 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 VARIAN INOVA . 800 . . . 16001 1 2 spectrometer_2 Bruker Avance . 600 . . . 16001 1 3 spectrometer_3 Varian INOVA . 500 . . . 16001 1 4 spectrometer_4 Varian INOVA . 600 . . . 16001 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 16001 _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 3D_13C-SEPARATED_ALI_NOESY no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16001 1 2 3D_13C-SEPARATED_ARO_NOESY no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16001 1 3 '3D 1H-15N-SEPARATED NOESY' no . . . . . . . . . . 1 $AraC-DBD-1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16001 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $AraC-DBD-1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16001 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16001 1 6 '3D HNCO' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16001 1 7 '3D HNCA' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16001 1 8 '3D HNCACB' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16001 1 9 '3D HN(CO)CA' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16001 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16001 1 11 '3D HCCH-COSY' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16001 1 12 '3D HCCCONH-TOCSY' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16001 1 13 '3D H_CCCONH-TOCSY' no . . . . . . . . . . 2 $AraC-DBD-2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16001 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 16001 _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 water protons . . . . ppm 4.773 internal indirect 0.251449527 . . . 1 $citations . . 1 $citations 16001 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . 1 $citations . . 1 $citations 16001 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . 1 $citations . . 1 $citations 16001 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 16001 _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 0.035 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 7 '3D HNCA' . . . 16001 1 8 '3D HNCACB' . . . 16001 1 9 '3D HN(CO)CA' . . . 16001 1 10 '3D CBCA(CO)NH' . . . 16001 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.138 0.035 . 1 . . . . 1 MET HA . 16001 1 2 . 1 1 1 1 MET HB2 H 1 2.037 0.035 . 2 . . . . 1 MET HB2 . 16001 1 3 . 1 1 1 1 MET HB3 H 1 2.185 0.035 . 2 . . . . 1 MET HB3 . 16001 1 4 . 1 1 1 1 MET HE1 H 1 2.017 0.035 . 1 . . . . 1 MET HE1 . 16001 1 5 . 1 1 1 1 MET HE2 H 1 2.017 0.035 . 1 . . . . 1 MET HE1 . 16001 1 6 . 1 1 1 1 MET HE3 H 1 2.017 0.035 . 1 . . . . 1 MET HE1 . 16001 1 7 . 1 1 1 1 MET HG2 H 1 2.412 0.035 . 2 . . . . 1 MET HG2 . 16001 1 8 . 1 1 1 1 MET HG3 H 1 2.547 0.035 . 2 . . . . 1 MET HG3 . 16001 1 9 . 1 1 1 1 MET C C 13 172.079 0.400 . 1 . . . . 1 MET C . 16001 1 10 . 1 1 1 1 MET CA C 13 54.506 0.400 . 1 . . . . 1 MET CA . 16001 1 11 . 1 1 1 1 MET CB C 13 33.231 0.400 . 1 . . . . 1 MET CB . 16001 1 12 . 1 1 1 1 MET CE C 13 16.709 0.400 . 1 . . . . 1 MET CE . 16001 1 13 . 1 1 1 1 MET CG C 13 30.199 0.400 . 1 . . . . 1 MET CG . 16001 1 14 . 1 1 2 2 ASP H H 1 8.989 0.035 . 1 . . . . 2 ASP H . 16001 1 15 . 1 1 2 2 ASP HA H 1 4.662 0.035 . 1 . . . . 2 ASP HA . 16001 1 16 . 1 1 2 2 ASP HB2 H 1 2.622 0.035 . 2 . . . . 2 ASP HB2 . 16001 1 17 . 1 1 2 2 ASP HB3 H 1 2.824 0.035 . 2 . . . . 2 ASP HB3 . 16001 1 18 . 1 1 2 2 ASP C C 13 177.024 0.400 . 1 . . . . 2 ASP C . 16001 1 19 . 1 1 2 2 ASP CA C 13 54.092 0.400 . 1 . . . . 2 ASP CA . 16001 1 20 . 1 1 2 2 ASP CB C 13 42.743 0.400 . 1 . . . . 2 ASP CB . 16001 1 21 . 1 1 2 2 ASP N N 15 126.287 0.400 . 1 . . . . 2 ASP N . 16001 1 22 . 1 1 3 3 ASN H H 1 9.165 0.035 . 1 . . . . 3 ASN H . 16001 1 23 . 1 1 3 3 ASN HA H 1 4.446 0.035 . 1 . . . . 3 ASN HA . 16001 1 24 . 1 1 3 3 ASN HB2 H 1 2.890 0.035 . 2 . . . . 3 ASN HB2 . 16001 1 25 . 1 1 3 3 ASN HB3 H 1 2.890 0.035 . 2 . . . . 3 ASN HB3 . 16001 1 26 . 1 1 3 3 ASN HD21 H 1 7.764 0.035 . 2 . . . . 3 ASN HD21 . 16001 1 27 . 1 1 3 3 ASN HD22 H 1 7.076 0.035 . 2 . . . . 3 ASN HD22 . 16001 1 28 . 1 1 3 3 ASN C C 13 177.306 0.400 . 1 . . . . 3 ASN C . 16001 1 29 . 1 1 3 3 ASN CA C 13 56.355 0.400 . 1 . . . . 3 ASN CA . 16001 1 30 . 1 1 3 3 ASN CB C 13 38.382 0.400 . 1 . . . . 3 ASN CB . 16001 1 31 . 1 1 3 3 ASN CG C 13 176.313 0.400 . 1 . . . . 3 ASN CG . 16001 1 32 . 1 1 3 3 ASN N N 15 124.055 0.400 . 1 . . . . 3 ASN N . 16001 1 33 . 1 1 3 3 ASN ND2 N 15 114.135 0.400 . 1 . . . . 3 ASN ND2 . 16001 1 34 . 1 1 4 4 ARG H H 1 9.092 0.035 . 1 . . . . 4 ARG H . 16001 1 35 . 1 1 4 4 ARG HA H 1 4.183 0.035 . 1 . . . . 4 ARG HA . 16001 1 36 . 1 1 4 4 ARG HB2 H 1 1.619 0.035 . 2 . . . . 4 ARG HB2 . 16001 1 37 . 1 1 4 4 ARG HB3 H 1 2.051 0.035 . 2 . . . . 4 ARG HB3 . 16001 1 38 . 1 1 4 4 ARG HD2 H 1 3.140 0.035 . 2 . . . . 4 ARG HD2 . 16001 1 39 . 1 1 4 4 ARG HD3 H 1 3.163 0.035 . 2 . . . . 4 ARG HD3 . 16001 1 40 . 1 1 4 4 ARG HG2 H 1 1.861 0.035 . 2 . . . . 4 ARG HG2 . 16001 1 41 . 1 1 4 4 ARG HG3 H 1 1.929 0.035 . 2 . . . . 4 ARG HG3 . 16001 1 42 . 1 1 4 4 ARG C C 13 178.824 0.400 . 1 . . . . 4 ARG C . 16001 1 43 . 1 1 4 4 ARG CA C 13 59.401 0.400 . 1 . . . . 4 ARG CA . 16001 1 44 . 1 1 4 4 ARG CB C 13 29.437 0.400 . 1 . . . . 4 ARG CB . 16001 1 45 . 1 1 4 4 ARG CD C 13 43.021 0.400 . 1 . . . . 4 ARG CD . 16001 1 46 . 1 1 4 4 ARG CG C 13 27.522 0.400 . 1 . . . . 4 ARG CG . 16001 1 47 . 1 1 4 4 ARG N N 15 119.970 0.400 . 1 . . . . 4 ARG N . 16001 1 48 . 1 1 5 5 VAL H H 1 7.588 0.035 . 1 . . . . 5 VAL H . 16001 1 49 . 1 1 5 5 VAL HA H 1 3.458 0.035 . 1 . . . . 5 VAL HA . 16001 1 50 . 1 1 5 5 VAL HB H 1 2.067 0.035 . 1 . . . . 5 VAL HB . 16001 1 51 . 1 1 5 5 VAL HG11 H 1 0.438 0.035 . 2 . . . . 5 VAL HG1 . 16001 1 52 . 1 1 5 5 VAL HG12 H 1 0.438 0.035 . 2 . . . . 5 VAL HG1 . 16001 1 53 . 1 1 5 5 VAL HG13 H 1 0.438 0.035 . 2 . . . . 5 VAL HG1 . 16001 1 54 . 1 1 5 5 VAL HG21 H 1 0.782 0.035 . 2 . . . . 5 VAL HG2 . 16001 1 55 . 1 1 5 5 VAL HG22 H 1 0.782 0.035 . 2 . . . . 5 VAL HG2 . 16001 1 56 . 1 1 5 5 VAL HG23 H 1 0.782 0.035 . 2 . . . . 5 VAL HG2 . 16001 1 57 . 1 1 5 5 VAL C C 13 177.573 0.400 . 1 . . . . 5 VAL C . 16001 1 58 . 1 1 5 5 VAL CA C 13 66.543 0.400 . 1 . . . . 5 VAL CA . 16001 1 59 . 1 1 5 5 VAL CB C 13 31.294 0.400 . 1 . . . . 5 VAL CB . 16001 1 60 . 1 1 5 5 VAL CG1 C 13 21.895 0.400 . 1 . . . . 5 VAL CG1 . 16001 1 61 . 1 1 5 5 VAL CG2 C 13 24.286 0.400 . 1 . . . . 5 VAL CG2 . 16001 1 62 . 1 1 5 5 VAL N N 15 119.312 0.400 . 1 . . . . 5 VAL N . 16001 1 63 . 1 1 6 6 ARG H H 1 7.920 0.035 . 1 . . . . 6 ARG H . 16001 1 64 . 1 1 6 6 ARG HA H 1 3.860 0.035 . 1 . . . . 6 ARG HA . 16001 1 65 . 1 1 6 6 ARG HB2 H 1 1.844 0.035 . 2 . . . . 6 ARG HB2 . 16001 1 66 . 1 1 6 6 ARG HB3 H 1 1.993 0.035 . 2 . . . . 6 ARG HB3 . 16001 1 67 . 1 1 6 6 ARG HD2 H 1 3.289 0.035 . 2 . . . . 6 ARG HD2 . 16001 1 68 . 1 1 6 6 ARG HD3 H 1 3.289 0.035 . 2 . . . . 6 ARG HD3 . 16001 1 69 . 1 1 6 6 ARG HG2 H 1 1.630 0.035 . 2 . . . . 6 ARG HG2 . 16001 1 70 . 1 1 6 6 ARG HG3 H 1 1.715 0.035 . 2 . . . . 6 ARG HG3 . 16001 1 71 . 1 1 6 6 ARG C C 13 179.380 0.400 . 1 . . . . 6 ARG C . 16001 1 72 . 1 1 6 6 ARG CA C 13 60.197 0.400 . 1 . . . . 6 ARG CA . 16001 1 73 . 1 1 6 6 ARG CB C 13 29.818 0.400 . 1 . . . . 6 ARG CB . 16001 1 74 . 1 1 6 6 ARG CD C 13 43.041 0.400 . 1 . . . . 6 ARG CD . 16001 1 75 . 1 1 6 6 ARG CG C 13 27.084 0.400 . 1 . . . . 6 ARG CG . 16001 1 76 . 1 1 6 6 ARG N N 15 120.863 0.400 . 1 . . . . 6 ARG N . 16001 1 77 . 1 1 7 7 GLU H H 1 8.262 0.035 . 1 . . . . 7 GLU H . 16001 1 78 . 1 1 7 7 GLU HA H 1 4.241 0.035 . 1 . . . . 7 GLU HA . 16001 1 79 . 1 1 7 7 GLU HB2 H 1 2.065 0.035 . 2 . . . . 7 GLU HB2 . 16001 1 80 . 1 1 7 7 GLU HB3 H 1 2.255 0.035 . 2 . . . . 7 GLU HB3 . 16001 1 81 . 1 1 7 7 GLU HG2 H 1 2.419 0.035 . 2 . . . . 7 GLU HG2 . 16001 1 82 . 1 1 7 7 GLU HG3 H 1 2.503 0.035 . 2 . . . . 7 GLU HG3 . 16001 1 83 . 1 1 7 7 GLU C C 13 179.131 0.400 . 1 . . . . 7 GLU C . 16001 1 84 . 1 1 7 7 GLU CA C 13 58.770 0.400 . 1 . . . . 7 GLU CA . 16001 1 85 . 1 1 7 7 GLU CB C 13 28.883 0.400 . 1 . . . . 7 GLU CB . 16001 1 86 . 1 1 7 7 GLU CG C 13 35.844 0.400 . 1 . . . . 7 GLU CG . 16001 1 87 . 1 1 7 7 GLU N N 15 119.166 0.400 . 1 . . . . 7 GLU N . 16001 1 88 . 1 1 8 8 ALA H H 1 8.421 0.035 . 1 . . . . 8 ALA H . 16001 1 89 . 1 1 8 8 ALA HA H 1 4.046 0.035 . 1 . . . . 8 ALA HA . 16001 1 90 . 1 1 8 8 ALA HB1 H 1 1.682 0.035 . 1 . . . . 8 ALA HB1 . 16001 1 91 . 1 1 8 8 ALA HB2 H 1 1.682 0.035 . 1 . . . . 8 ALA HB1 . 16001 1 92 . 1 1 8 8 ALA HB3 H 1 1.682 0.035 . 1 . . . . 8 ALA HB1 . 16001 1 93 . 1 1 8 8 ALA C C 13 179.202 0.400 . 1 . . . . 8 ALA C . 16001 1 94 . 1 1 8 8 ALA CA C 13 55.610 0.400 . 1 . . . . 8 ALA CA . 16001 1 95 . 1 1 8 8 ALA CB C 13 18.512 0.400 . 1 . . . . 8 ALA CB . 16001 1 96 . 1 1 8 8 ALA N N 15 123.947 0.400 . 1 . . . . 8 ALA N . 16001 1 97 . 1 1 9 9 CYS H H 1 8.490 0.035 . 1 . . . . 9 CYS H . 16001 1 98 . 1 1 9 9 CYS HA H 1 3.767 0.035 . 1 . . . . 9 CYS HA . 16001 1 99 . 1 1 9 9 CYS HB2 H 1 2.765 0.035 . 2 . . . . 9 CYS HB2 . 16001 1 100 . 1 1 9 9 CYS HB3 H 1 2.981 0.035 . 2 . . . . 9 CYS HB3 . 16001 1 101 . 1 1 9 9 CYS C C 13 176.858 0.400 . 1 . . . . 9 CYS C . 16001 1 102 . 1 1 9 9 CYS CA C 13 64.480 0.400 . 1 . . . . 9 CYS CA . 16001 1 103 . 1 1 9 9 CYS CB C 13 26.690 0.400 . 1 . . . . 9 CYS CB . 16001 1 104 . 1 1 9 9 CYS N N 15 116.232 0.400 . 1 . . . . 9 CYS N . 16001 1 105 . 1 1 10 10 GLN H H 1 8.088 0.035 . 1 . . . . 10 GLN H . 16001 1 106 . 1 1 10 10 GLN HA H 1 4.022 0.035 . 1 . . . . 10 GLN HA . 16001 1 107 . 1 1 10 10 GLN HB2 H 1 2.176 0.035 . 2 . . . . 10 GLN HB2 . 16001 1 108 . 1 1 10 10 GLN HB3 H 1 2.289 0.035 . 2 . . . . 10 GLN HB3 . 16001 1 109 . 1 1 10 10 GLN HE21 H 1 7.853 0.035 . 2 . . . . 10 GLN HE21 . 16001 1 110 . 1 1 10 10 GLN HE22 H 1 6.935 0.035 . 2 . . . . 10 GLN HE22 . 16001 1 111 . 1 1 10 10 GLN HG2 H 1 2.467 0.035 . 2 . . . . 10 GLN HG2 . 16001 1 112 . 1 1 10 10 GLN HG3 H 1 2.511 0.035 . 2 . . . . 10 GLN HG3 . 16001 1 113 . 1 1 10 10 GLN C C 13 177.140 0.400 . 1 . . . . 10 GLN C . 16001 1 114 . 1 1 10 10 GLN CA C 13 58.804 0.400 . 1 . . . . 10 GLN CA . 16001 1 115 . 1 1 10 10 GLN CB C 13 28.299 0.400 . 1 . . . . 10 GLN CB . 16001 1 116 . 1 1 10 10 GLN CD C 13 180.391 0.400 . 1 . . . . 10 GLN CD . 16001 1 117 . 1 1 10 10 GLN CG C 13 33.487 0.400 . 1 . . . . 10 GLN CG . 16001 1 118 . 1 1 10 10 GLN N N 15 120.817 0.400 . 1 . . . . 10 GLN N . 16001 1 119 . 1 1 10 10 GLN NE2 N 15 115.693 0.400 . 1 . . . . 10 GLN NE2 . 16001 1 120 . 1 1 11 11 TYR H H 1 8.367 0.035 . 1 . . . . 11 TYR H . 16001 1 121 . 1 1 11 11 TYR HA H 1 4.308 0.035 . 1 . . . . 11 TYR HA . 16001 1 122 . 1 1 11 11 TYR HB2 H 1 2.833 0.035 . 2 . . . . 11 TYR HB2 . 16001 1 123 . 1 1 11 11 TYR HB3 H 1 3.220 0.035 . 2 . . . . 11 TYR HB3 . 16001 1 124 . 1 1 11 11 TYR HD1 H 1 6.644 0.035 . 3 . . . . 11 TYR HD1 . 16001 1 125 . 1 1 11 11 TYR HD2 H 1 6.644 0.035 . 3 . . . . 11 TYR HD2 . 16001 1 126 . 1 1 11 11 TYR HE1 H 1 6.490 0.035 . 3 . . . . 11 TYR HE1 . 16001 1 127 . 1 1 11 11 TYR HE2 H 1 6.490 0.035 . 3 . . . . 11 TYR HE2 . 16001 1 128 . 1 1 11 11 TYR C C 13 178.986 0.400 . 1 . . . . 11 TYR C . 16001 1 129 . 1 1 11 11 TYR CA C 13 61.850 0.400 . 1 . . . . 11 TYR CA . 16001 1 130 . 1 1 11 11 TYR CB C 13 38.653 0.400 . 1 . . . . 11 TYR CB . 16001 1 131 . 1 1 11 11 TYR CD1 C 13 132.391 0.400 . 3 . . . . 11 TYR CD1 . 16001 1 132 . 1 1 11 11 TYR CD2 C 13 132.490 0.400 . 3 . . . . 11 TYR CD2 . 16001 1 133 . 1 1 11 11 TYR CE1 C 13 117.579 0.400 . 3 . . . . 11 TYR CE1 . 16001 1 134 . 1 1 11 11 TYR CE2 C 13 117.579 0.400 . 3 . . . . 11 TYR CE2 . 16001 1 135 . 1 1 11 11 TYR N N 15 120.419 0.400 . 1 . . . . 11 TYR N . 16001 1 136 . 1 1 12 12 ILE H H 1 8.886 0.035 . 1 . . . . 12 ILE H . 16001 1 137 . 1 1 12 12 ILE HA H 1 3.700 0.035 . 1 . . . . 12 ILE HA . 16001 1 138 . 1 1 12 12 ILE HB H 1 2.420 0.035 . 1 . . . . 12 ILE HB . 16001 1 139 . 1 1 12 12 ILE HD11 H 1 1.035 0.035 . 1 . . . . 12 ILE HD1 . 16001 1 140 . 1 1 12 12 ILE HD12 H 1 1.035 0.035 . 1 . . . . 12 ILE HD1 . 16001 1 141 . 1 1 12 12 ILE HD13 H 1 1.035 0.035 . 1 . . . . 12 ILE HD1 . 16001 1 142 . 1 1 12 12 ILE HG12 H 1 1.192 0.035 . 2 . . . . 12 ILE HG12 . 16001 1 143 . 1 1 12 12 ILE HG13 H 1 2.419 0.035 . 2 . . . . 12 ILE HG13 . 16001 1 144 . 1 1 12 12 ILE HG21 H 1 1.113 0.035 . 1 . . . . 12 ILE HG2 . 16001 1 145 . 1 1 12 12 ILE HG22 H 1 1.113 0.035 . 1 . . . . 12 ILE HG2 . 16001 1 146 . 1 1 12 12 ILE HG23 H 1 1.113 0.035 . 1 . . . . 12 ILE HG2 . 16001 1 147 . 1 1 12 12 ILE C C 13 179.352 0.400 . 1 . . . . 12 ILE C . 16001 1 148 . 1 1 12 12 ILE CA C 13 65.621 0.400 . 1 . . . . 12 ILE CA . 16001 1 149 . 1 1 12 12 ILE CB C 13 38.203 0.400 . 1 . . . . 12 ILE CB . 16001 1 150 . 1 1 12 12 ILE CD1 C 13 14.947 0.400 . 1 . . . . 12 ILE CD1 . 16001 1 151 . 1 1 12 12 ILE CG1 C 13 30.672 0.400 . 1 . . . . 12 ILE CG1 . 16001 1 152 . 1 1 12 12 ILE CG2 C 13 17.467 0.400 . 1 . . . . 12 ILE CG2 . 16001 1 153 . 1 1 12 12 ILE N N 15 119.720 0.400 . 1 . . . . 12 ILE N . 16001 1 154 . 1 1 13 13 SER H H 1 8.740 0.035 . 1 . . . . 13 SER H . 16001 1 155 . 1 1 13 13 SER HA H 1 4.753 0.035 . 1 . . . . 13 SER HA . 16001 1 156 . 1 1 13 13 SER HB2 H 1 4.085 0.035 . 2 . . . . 13 SER HB2 . 16001 1 157 . 1 1 13 13 SER HB3 H 1 4.186 0.035 . 2 . . . . 13 SER HB3 . 16001 1 158 . 1 1 13 13 SER C C 13 176.355 0.400 . 1 . . . . 13 SER C . 16001 1 159 . 1 1 13 13 SER CA C 13 62.551 0.400 . 1 . . . . 13 SER CA . 16001 1 160 . 1 1 13 13 SER CB C 13 62.468 0.400 . 1 . . . . 13 SER CB . 16001 1 161 . 1 1 13 13 SER N N 15 116.217 0.400 . 1 . . . . 13 SER N . 16001 1 162 . 1 1 14 14 ASP H H 1 8.426 0.035 . 1 . . . . 14 ASP H . 16001 1 163 . 1 1 14 14 ASP HA H 1 4.438 0.035 . 1 . . . . 14 ASP HA . 16001 1 164 . 1 1 14 14 ASP HB2 H 1 2.321 0.035 . 2 . . . . 14 ASP HB2 . 16001 1 165 . 1 1 14 14 ASP HB3 H 1 2.604 0.035 . 2 . . . . 14 ASP HB3 . 16001 1 166 . 1 1 14 14 ASP C C 13 176.838 0.400 . 1 . . . . 14 ASP C . 16001 1 167 . 1 1 14 14 ASP CA C 13 55.988 0.400 . 1 . . . . 14 ASP CA . 16001 1 168 . 1 1 14 14 ASP CB C 13 40.500 0.400 . 1 . . . . 14 ASP CB . 16001 1 169 . 1 1 14 14 ASP N N 15 121.201 0.400 . 1 . . . . 14 ASP N . 16001 1 170 . 1 1 15 15 HIS H H 1 7.530 0.035 . 1 . . . . 15 HIS H . 16001 1 171 . 1 1 15 15 HIS HA H 1 4.661 0.035 . 1 . . . . 15 HIS HA . 16001 1 172 . 1 1 15 15 HIS HB2 H 1 2.477 0.035 . 2 . . . . 15 HIS HB2 . 16001 1 173 . 1 1 15 15 HIS HB3 H 1 3.697 0.035 . 2 . . . . 15 HIS HB3 . 16001 1 174 . 1 1 15 15 HIS HD2 H 1 6.712 0.035 . 1 . . . . 15 HIS HD2 . 16001 1 175 . 1 1 15 15 HIS HE1 H 1 8.440 0.035 . 1 . . . . 15 HIS HE1 . 16001 1 176 . 1 1 15 15 HIS C C 13 175.451 0.400 . 1 . . . . 15 HIS C . 16001 1 177 . 1 1 15 15 HIS CA C 13 55.320 0.400 . 1 . . . . 15 HIS CA . 16001 1 178 . 1 1 15 15 HIS CB C 13 28.275 0.400 . 1 . . . . 15 HIS CB . 16001 1 179 . 1 1 15 15 HIS CD2 C 13 120.036 0.400 . 1 . . . . 15 HIS CD2 . 16001 1 180 . 1 1 15 15 HIS CE1 C 13 135.550 0.400 . 1 . . . . 15 HIS CE1 . 16001 1 181 . 1 1 15 15 HIS N N 15 116.777 0.400 . 1 . . . . 15 HIS N . 16001 1 182 . 1 1 16 16 LEU H H 1 7.271 0.035 . 1 . . . . 16 LEU H . 16001 1 183 . 1 1 16 16 LEU HA H 1 3.812 0.035 . 1 . . . . 16 LEU HA . 16001 1 184 . 1 1 16 16 LEU HB2 H 1 1.566 0.035 . 2 . . . . 16 LEU HB2 . 16001 1 185 . 1 1 16 16 LEU HB3 H 1 1.924 0.035 . 2 . . . . 16 LEU HB3 . 16001 1 186 . 1 1 16 16 LEU HD11 H 1 0.865 0.035 . 2 . . . . 16 LEU HD1 . 16001 1 187 . 1 1 16 16 LEU HD12 H 1 0.865 0.035 . 2 . . . . 16 LEU HD1 . 16001 1 188 . 1 1 16 16 LEU HD13 H 1 0.865 0.035 . 2 . . . . 16 LEU HD1 . 16001 1 189 . 1 1 16 16 LEU HD21 H 1 0.798 0.035 . 2 . . . . 16 LEU HD2 . 16001 1 190 . 1 1 16 16 LEU HD22 H 1 0.798 0.035 . 2 . . . . 16 LEU HD2 . 16001 1 191 . 1 1 16 16 LEU HD23 H 1 0.798 0.035 . 2 . . . . 16 LEU HD2 . 16001 1 192 . 1 1 16 16 LEU HG H 1 1.959 0.035 . 1 . . . . 16 LEU HG . 16001 1 193 . 1 1 16 16 LEU C C 13 176.627 0.400 . 1 . . . . 16 LEU C . 16001 1 194 . 1 1 16 16 LEU CA C 13 58.076 0.400 . 1 . . . . 16 LEU CA . 16001 1 195 . 1 1 16 16 LEU CB C 13 42.531 0.400 . 1 . . . . 16 LEU CB . 16001 1 196 . 1 1 16 16 LEU CD1 C 13 25.104 0.400 . 1 . . . . 16 LEU CD1 . 16001 1 197 . 1 1 16 16 LEU CD2 C 13 24.672 0.400 . 1 . . . . 16 LEU CD2 . 16001 1 198 . 1 1 16 16 LEU CG C 13 26.273 0.400 . 1 . . . . 16 LEU CG . 16001 1 199 . 1 1 16 16 LEU N N 15 122.531 0.400 . 1 . . . . 16 LEU N . 16001 1 200 . 1 1 17 17 ALA H H 1 8.243 0.035 . 1 . . . . 17 ALA H . 16001 1 201 . 1 1 17 17 ALA HA H 1 3.937 0.035 . 1 . . . . 17 ALA HA . 16001 1 202 . 1 1 17 17 ALA HB1 H 1 1.303 0.035 . 1 . . . . 17 ALA HB1 . 16001 1 203 . 1 1 17 17 ALA HB2 H 1 1.303 0.035 . 1 . . . . 17 ALA HB1 . 16001 1 204 . 1 1 17 17 ALA HB3 H 1 1.303 0.035 . 1 . . . . 17 ALA HB1 . 16001 1 205 . 1 1 17 17 ALA C C 13 177.131 0.400 . 1 . . . . 17 ALA C . 16001 1 206 . 1 1 17 17 ALA CA C 13 51.802 0.400 . 1 . . . . 17 ALA CA . 16001 1 207 . 1 1 17 17 ALA CB C 13 18.473 0.400 . 1 . . . . 17 ALA CB . 16001 1 208 . 1 1 17 17 ALA N N 15 116.354 0.400 . 1 . . . . 17 ALA N . 16001 1 209 . 1 1 18 18 ASP H H 1 7.488 0.035 . 1 . . . . 18 ASP H . 16001 1 210 . 1 1 18 18 ASP HA H 1 4.455 0.035 . 1 . . . . 18 ASP HA . 16001 1 211 . 1 1 18 18 ASP HB2 H 1 2.835 0.035 . 2 . . . . 18 ASP HB2 . 16001 1 212 . 1 1 18 18 ASP HB3 H 1 2.969 0.035 . 2 . . . . 18 ASP HB3 . 16001 1 213 . 1 1 18 18 ASP C C 13 177.370 0.400 . 1 . . . . 18 ASP C . 16001 1 214 . 1 1 18 18 ASP CA C 13 54.571 0.400 . 1 . . . . 18 ASP CA . 16001 1 215 . 1 1 18 18 ASP CB C 13 40.521 0.400 . 1 . . . . 18 ASP CB . 16001 1 216 . 1 1 18 18 ASP N N 15 119.230 0.400 . 1 . . . . 18 ASP N . 16001 1 217 . 1 1 19 19 SER H H 1 8.793 0.035 . 1 . . . . 19 SER H . 16001 1 218 . 1 1 19 19 SER HA H 1 4.424 0.035 . 1 . . . . 19 SER HA . 16001 1 219 . 1 1 19 19 SER HB2 H 1 3.934 0.035 . 2 . . . . 19 SER HB2 . 16001 1 220 . 1 1 19 19 SER HB3 H 1 3.959 0.035 . 2 . . . . 19 SER HB3 . 16001 1 221 . 1 1 19 19 SER C C 13 174.779 0.400 . 1 . . . . 19 SER C . 16001 1 222 . 1 1 19 19 SER CA C 13 59.706 0.400 . 1 . . . . 19 SER CA . 16001 1 223 . 1 1 19 19 SER CB C 13 63.351 0.400 . 1 . . . . 19 SER CB . 16001 1 224 . 1 1 19 19 SER N N 15 119.892 0.400 . 1 . . . . 19 SER N . 16001 1 225 . 1 1 20 20 ASN H H 1 8.520 0.035 . 1 . . . . 20 ASN H . 16001 1 226 . 1 1 20 20 ASN HA H 1 4.869 0.035 . 1 . . . . 20 ASN HA . 16001 1 227 . 1 1 20 20 ASN HB2 H 1 2.777 0.035 . 2 . . . . 20 ASN HB2 . 16001 1 228 . 1 1 20 20 ASN HB3 H 1 2.826 0.035 . 2 . . . . 20 ASN HB3 . 16001 1 229 . 1 1 20 20 ASN HD21 H 1 7.680 0.035 . 2 . . . . 20 ASN HD21 . 16001 1 230 . 1 1 20 20 ASN HD22 H 1 6.951 0.035 . 2 . . . . 20 ASN HD22 . 16001 1 231 . 1 1 20 20 ASN C C 13 173.838 0.400 . 1 . . . . 20 ASN C . 16001 1 232 . 1 1 20 20 ASN CA C 13 52.586 0.400 . 1 . . . . 20 ASN CA . 16001 1 233 . 1 1 20 20 ASN CB C 13 38.799 0.400 . 1 . . . . 20 ASN CB . 16001 1 234 . 1 1 20 20 ASN CG C 13 177.633 0.400 . 1 . . . . 20 ASN CG . 16001 1 235 . 1 1 20 20 ASN N N 15 119.769 0.400 . 1 . . . . 20 ASN N . 16001 1 236 . 1 1 20 20 ASN ND2 N 15 113.830 0.400 . 1 . . . . 20 ASN ND2 . 16001 1 237 . 1 1 21 21 PHE H H 1 8.082 0.035 . 1 . . . . 21 PHE H . 16001 1 238 . 1 1 21 21 PHE HA H 1 4.397 0.035 . 1 . . . . 21 PHE HA . 16001 1 239 . 1 1 21 21 PHE HB2 H 1 3.081 0.035 . 2 . . . . 21 PHE HB2 . 16001 1 240 . 1 1 21 21 PHE HB3 H 1 2.831 0.035 . 2 . . . . 21 PHE HB3 . 16001 1 241 . 1 1 21 21 PHE HD1 H 1 7.263 0.035 . 3 . . . . 21 PHE HD1 . 16001 1 242 . 1 1 21 21 PHE HD2 H 1 7.263 0.035 . 3 . . . . 21 PHE HD2 . 16001 1 243 . 1 1 21 21 PHE HE1 H 1 7.109 0.035 . 3 . . . . 21 PHE HE1 . 16001 1 244 . 1 1 21 21 PHE HE2 H 1 7.109 0.035 . 3 . . . . 21 PHE HE2 . 16001 1 245 . 1 1 21 21 PHE HZ H 1 6.907 0.035 . 1 . . . . 21 PHE HZ . 16001 1 246 . 1 1 21 21 PHE C C 13 173.520 0.400 . 1 . . . . 21 PHE C . 16001 1 247 . 1 1 21 21 PHE CA C 13 58.672 0.400 . 1 . . . . 21 PHE CA . 16001 1 248 . 1 1 21 21 PHE CB C 13 40.704 0.400 . 1 . . . . 21 PHE CB . 16001 1 249 . 1 1 21 21 PHE CD1 C 13 132.240 0.400 . 3 . . . . 21 PHE CD1 . 16001 1 250 . 1 1 21 21 PHE CD2 C 13 132.289 0.400 . 3 . . . . 21 PHE CD2 . 16001 1 251 . 1 1 21 21 PHE CE1 C 13 130.433 0.400 . 3 . . . . 21 PHE CE1 . 16001 1 252 . 1 1 21 21 PHE CE2 C 13 130.567 0.400 . 3 . . . . 21 PHE CE2 . 16001 1 253 . 1 1 21 21 PHE CZ C 13 128.227 0.400 . 1 . . . . 21 PHE CZ . 16001 1 254 . 1 1 21 21 PHE N N 15 121.875 0.400 . 1 . . . . 21 PHE N . 16001 1 255 . 1 1 22 22 ASP H H 1 7.570 0.035 . 1 . . . . 22 ASP H . 16001 1 256 . 1 1 22 22 ASP HA H 1 4.563 0.035 . 1 . . . . 22 ASP HA . 16001 1 257 . 1 1 22 22 ASP HB2 H 1 2.630 0.035 . 2 . . . . 22 ASP HB2 . 16001 1 258 . 1 1 22 22 ASP HB3 H 1 2.722 0.035 . 2 . . . . 22 ASP HB3 . 16001 1 259 . 1 1 22 22 ASP C C 13 175.674 0.400 . 1 . . . . 22 ASP C . 16001 1 260 . 1 1 22 22 ASP CA C 13 52.049 0.400 . 1 . . . . 22 ASP CA . 16001 1 261 . 1 1 22 22 ASP CB C 13 43.023 0.400 . 1 . . . . 22 ASP CB . 16001 1 262 . 1 1 22 22 ASP N N 15 126.780 0.400 . 1 . . . . 22 ASP N . 16001 1 263 . 1 1 23 23 ILE H H 1 8.720 0.035 . 1 . . . . 23 ILE H . 16001 1 264 . 1 1 23 23 ILE HA H 1 3.555 0.035 . 1 . . . . 23 ILE HA . 16001 1 265 . 1 1 23 23 ILE HB H 1 1.852 0.035 . 1 . . . . 23 ILE HB . 16001 1 266 . 1 1 23 23 ILE HD11 H 1 0.953 0.035 . 1 . . . . 23 ILE HD1 . 16001 1 267 . 1 1 23 23 ILE HD12 H 1 0.953 0.035 . 1 . . . . 23 ILE HD1 . 16001 1 268 . 1 1 23 23 ILE HD13 H 1 0.953 0.035 . 1 . . . . 23 ILE HD1 . 16001 1 269 . 1 1 23 23 ILE HG12 H 1 1.258 0.035 . 2 . . . . 23 ILE HG12 . 16001 1 270 . 1 1 23 23 ILE HG13 H 1 1.511 0.035 . 2 . . . . 23 ILE HG13 . 16001 1 271 . 1 1 23 23 ILE HG21 H 1 0.958 0.035 . 1 . . . . 23 ILE HG2 . 16001 1 272 . 1 1 23 23 ILE HG22 H 1 0.958 0.035 . 1 . . . . 23 ILE HG2 . 16001 1 273 . 1 1 23 23 ILE HG23 H 1 0.958 0.035 . 1 . . . . 23 ILE HG2 . 16001 1 274 . 1 1 23 23 ILE C C 13 176.441 0.400 . 1 . . . . 23 ILE C . 16001 1 275 . 1 1 23 23 ILE CA C 13 63.650 0.400 . 1 . . . . 23 ILE CA . 16001 1 276 . 1 1 23 23 ILE CB C 13 37.741 0.400 . 1 . . . . 23 ILE CB . 16001 1 277 . 1 1 23 23 ILE CD1 C 13 13.820 0.400 . 1 . . . . 23 ILE CD1 . 16001 1 278 . 1 1 23 23 ILE CG1 C 13 29.547 0.400 . 1 . . . . 23 ILE CG1 . 16001 1 279 . 1 1 23 23 ILE CG2 C 13 17.319 0.400 . 1 . . . . 23 ILE CG2 . 16001 1 280 . 1 1 23 23 ILE N N 15 124.815 0.400 . 1 . . . . 23 ILE N . 16001 1 281 . 1 1 24 24 ALA H H 1 8.543 0.035 . 1 . . . . 24 ALA H . 16001 1 282 . 1 1 24 24 ALA HA H 1 3.917 0.035 . 1 . . . . 24 ALA HA . 16001 1 283 . 1 1 24 24 ALA HB1 H 1 1.449 0.035 . 1 . . . . 24 ALA HB1 . 16001 1 284 . 1 1 24 24 ALA HB2 H 1 1.449 0.035 . 1 . . . . 24 ALA HB1 . 16001 1 285 . 1 1 24 24 ALA HB3 H 1 1.449 0.035 . 1 . . . . 24 ALA HB1 . 16001 1 286 . 1 1 24 24 ALA C C 13 180.227 0.400 . 1 . . . . 24 ALA C . 16001 1 287 . 1 1 24 24 ALA CA C 13 55.413 0.400 . 1 . . . . 24 ALA CA . 16001 1 288 . 1 1 24 24 ALA CB C 13 17.760 0.400 . 1 . . . . 24 ALA CB . 16001 1 289 . 1 1 24 24 ALA N N 15 123.943 0.400 . 1 . . . . 24 ALA N . 16001 1 290 . 1 1 25 25 SER H H 1 7.844 0.035 . 1 . . . . 25 SER H . 16001 1 291 . 1 1 25 25 SER HA H 1 4.246 0.035 . 1 . . . . 25 SER HA . 16001 1 292 . 1 1 25 25 SER HB3 H 1 3.892 0.035 . 2 . . . . 25 SER HB3 . 16001 1 293 . 1 1 25 25 SER C C 13 176.667 0.400 . 1 . . . . 25 SER C . 16001 1 294 . 1 1 25 25 SER CA C 13 61.238 0.400 . 1 . . . . 25 SER CA . 16001 1 295 . 1 1 25 25 SER CB C 13 62.402 0.400 . 1 . . . . 25 SER CB . 16001 1 296 . 1 1 25 25 SER N N 15 114.143 0.400 . 1 . . . . 25 SER N . 16001 1 297 . 1 1 26 26 VAL H H 1 7.086 0.035 . 1 . . . . 26 VAL H . 16001 1 298 . 1 1 26 26 VAL HA H 1 3.198 0.035 . 1 . . . . 26 VAL HA . 16001 1 299 . 1 1 26 26 VAL HB H 1 2.177 0.035 . 1 . . . . 26 VAL HB . 16001 1 300 . 1 1 26 26 VAL HG11 H 1 1.083 0.035 . 2 . . . . 26 VAL HG1 . 16001 1 301 . 1 1 26 26 VAL HG12 H 1 1.083 0.035 . 2 . . . . 26 VAL HG1 . 16001 1 302 . 1 1 26 26 VAL HG13 H 1 1.083 0.035 . 2 . . . . 26 VAL HG1 . 16001 1 303 . 1 1 26 26 VAL HG21 H 1 1.155 0.035 . 2 . . . . 26 VAL HG2 . 16001 1 304 . 1 1 26 26 VAL HG22 H 1 1.155 0.035 . 2 . . . . 26 VAL HG2 . 16001 1 305 . 1 1 26 26 VAL HG23 H 1 1.155 0.035 . 2 . . . . 26 VAL HG2 . 16001 1 306 . 1 1 26 26 VAL C C 13 176.670 0.400 . 1 . . . . 26 VAL C . 16001 1 307 . 1 1 26 26 VAL CA C 13 64.809 0.400 . 1 . . . . 26 VAL CA . 16001 1 308 . 1 1 26 26 VAL CB C 13 31.274 0.400 . 1 . . . . 26 VAL CB . 16001 1 309 . 1 1 26 26 VAL CG1 C 13 22.179 0.400 . 1 . . . . 26 VAL CG1 . 16001 1 310 . 1 1 26 26 VAL CG2 C 13 22.917 0.400 . 1 . . . . 26 VAL CG2 . 16001 1 311 . 1 1 26 26 VAL N N 15 122.369 0.400 . 1 . . . . 26 VAL N . 16001 1 312 . 1 1 27 27 ALA H H 1 8.043 0.035 . 1 . . . . 27 ALA H . 16001 1 313 . 1 1 27 27 ALA HA H 1 3.775 0.035 . 1 . . . . 27 ALA HA . 16001 1 314 . 1 1 27 27 ALA HB1 H 1 1.371 0.035 . 1 . . . . 27 ALA HB1 . 16001 1 315 . 1 1 27 27 ALA HB2 H 1 1.371 0.035 . 1 . . . . 27 ALA HB1 . 16001 1 316 . 1 1 27 27 ALA HB3 H 1 1.371 0.035 . 1 . . . . 27 ALA HB1 . 16001 1 317 . 1 1 27 27 ALA C C 13 178.948 0.400 . 1 . . . . 27 ALA C . 16001 1 318 . 1 1 27 27 ALA CA C 13 55.507 0.400 . 1 . . . . 27 ALA CA . 16001 1 319 . 1 1 27 27 ALA CB C 13 17.412 0.400 . 1 . . . . 27 ALA CB . 16001 1 320 . 1 1 27 27 ALA N N 15 122.045 0.400 . 1 . . . . 27 ALA N . 16001 1 321 . 1 1 28 28 GLN H H 1 8.089 0.035 . 1 . . . . 28 GLN H . 16001 1 322 . 1 1 28 28 GLN HA H 1 4.053 0.035 . 1 . . . . 28 GLN HA . 16001 1 323 . 1 1 28 28 GLN HB2 H 1 2.084 0.035 . 2 . . . . 28 GLN HB2 . 16001 1 324 . 1 1 28 28 GLN HB3 H 1 2.176 0.035 . 2 . . . . 28 GLN HB3 . 16001 1 325 . 1 1 28 28 GLN HE21 H 1 7.447 0.035 . 2 . . . . 28 GLN HE21 . 16001 1 326 . 1 1 28 28 GLN HE22 H 1 6.822 0.035 . 2 . . . . 28 GLN HE22 . 16001 1 327 . 1 1 28 28 GLN HG2 H 1 2.401 0.035 . 2 . . . . 28 GLN HG2 . 16001 1 328 . 1 1 28 28 GLN HG3 H 1 2.505 0.035 . 2 . . . . 28 GLN HG3 . 16001 1 329 . 1 1 28 28 GLN C C 13 179.289 0.400 . 1 . . . . 28 GLN C . 16001 1 330 . 1 1 28 28 GLN CA C 13 58.625 0.400 . 1 . . . . 28 GLN CA . 16001 1 331 . 1 1 28 28 GLN CB C 13 28.155 0.400 . 1 . . . . 28 GLN CB . 16001 1 332 . 1 1 28 28 GLN CD C 13 180.155 0.400 . 1 . . . . 28 GLN CD . 16001 1 333 . 1 1 28 28 GLN CG C 13 33.714 0.400 . 1 . . . . 28 GLN CG . 16001 1 334 . 1 1 28 28 GLN N N 15 116.168 0.400 . 1 . . . . 28 GLN N . 16001 1 335 . 1 1 28 28 GLN NE2 N 15 111.482 0.400 . 1 . . . . 28 GLN NE2 . 16001 1 336 . 1 1 29 29 HIS H H 1 7.454 0.035 . 1 . . . . 29 HIS H . 16001 1 337 . 1 1 29 29 HIS HA H 1 4.209 0.035 . 1 . . . . 29 HIS HA . 16001 1 338 . 1 1 29 29 HIS HB2 H 1 2.638 0.035 . 2 . . . . 29 HIS HB2 . 16001 1 339 . 1 1 29 29 HIS HB3 H 1 3.103 0.035 . 2 . . . . 29 HIS HB3 . 16001 1 340 . 1 1 29 29 HIS HD2 H 1 6.649 0.035 . 1 . . . . 29 HIS HD2 . 16001 1 341 . 1 1 29 29 HIS HE1 H 1 8.703 0.035 . 1 . . . . 29 HIS HE1 . 16001 1 342 . 1 1 29 29 HIS C C 13 175.895 0.400 . 1 . . . . 29 HIS C . 16001 1 343 . 1 1 29 29 HIS CA C 13 59.132 0.400 . 1 . . . . 29 HIS CA . 16001 1 344 . 1 1 29 29 HIS CB C 13 28.947 0.400 . 1 . . . . 29 HIS CB . 16001 1 345 . 1 1 29 29 HIS CD2 C 13 119.052 0.400 . 1 . . . . 29 HIS CD2 . 16001 1 346 . 1 1 29 29 HIS CE1 C 13 137.719 0.400 . 1 . . . . 29 HIS CE1 . 16001 1 347 . 1 1 29 29 HIS N N 15 118.117 0.400 . 1 . . . . 29 HIS N . 16001 1 348 . 1 1 30 30 VAL H H 1 7.309 0.035 . 1 . . . . 30 VAL H . 16001 1 349 . 1 1 30 30 VAL HA H 1 4.441 0.035 . 1 . . . . 30 VAL HA . 16001 1 350 . 1 1 30 30 VAL HB H 1 2.562 0.035 . 1 . . . . 30 VAL HB . 16001 1 351 . 1 1 30 30 VAL HG11 H 1 1.046 0.035 . 2 . . . . 30 VAL HG1 . 16001 1 352 . 1 1 30 30 VAL HG12 H 1 1.046 0.035 . 2 . . . . 30 VAL HG1 . 16001 1 353 . 1 1 30 30 VAL HG13 H 1 1.046 0.035 . 2 . . . . 30 VAL HG1 . 16001 1 354 . 1 1 30 30 VAL HG21 H 1 0.991 0.035 . 2 . . . . 30 VAL HG2 . 16001 1 355 . 1 1 30 30 VAL HG22 H 1 0.991 0.035 . 2 . . . . 30 VAL HG2 . 16001 1 356 . 1 1 30 30 VAL HG23 H 1 0.991 0.035 . 2 . . . . 30 VAL HG2 . 16001 1 357 . 1 1 30 30 VAL C C 13 173.598 0.400 . 1 . . . . 30 VAL C . 16001 1 358 . 1 1 30 30 VAL CA C 13 59.948 0.400 . 1 . . . . 30 VAL CA . 16001 1 359 . 1 1 30 30 VAL CB C 13 31.067 0.400 . 1 . . . . 30 VAL CB . 16001 1 360 . 1 1 30 30 VAL CG1 C 13 21.623 0.400 . 1 . . . . 30 VAL CG1 . 16001 1 361 . 1 1 30 30 VAL CG2 C 13 19.268 0.400 . 1 . . . . 30 VAL CG2 . 16001 1 362 . 1 1 30 30 VAL N N 15 106.791 0.400 . 1 . . . . 30 VAL N . 16001 1 363 . 1 1 31 31 CYS H H 1 7.837 0.035 . 1 . . . . 31 CYS H . 16001 1 364 . 1 1 31 31 CYS HA H 1 3.929 0.035 . 1 . . . . 31 CYS HA . 16001 1 365 . 1 1 31 31 CYS HB2 H 1 3.086 0.035 . 2 . . . . 31 CYS HB2 . 16001 1 366 . 1 1 31 31 CYS HB3 H 1 3.086 0.035 . 2 . . . . 31 CYS HB3 . 16001 1 367 . 1 1 31 31 CYS C C 13 173.679 0.400 . 1 . . . . 31 CYS C . 16001 1 368 . 1 1 31 31 CYS CA C 13 59.814 0.400 . 1 . . . . 31 CYS CA . 16001 1 369 . 1 1 31 31 CYS CB C 13 24.898 0.400 . 1 . . . . 31 CYS CB . 16001 1 370 . 1 1 31 31 CYS N N 15 116.363 0.400 . 1 . . . . 31 CYS N . 16001 1 371 . 1 1 32 32 LEU H H 1 8.061 0.035 . 1 . . . . 32 LEU H . 16001 1 372 . 1 1 32 32 LEU HA H 1 4.871 0.035 . 1 . . . . 32 LEU HA . 16001 1 373 . 1 1 32 32 LEU HB2 H 1 1.351 0.035 . 2 . . . . 32 LEU HB2 . 16001 1 374 . 1 1 32 32 LEU HB3 H 1 1.523 0.035 . 2 . . . . 32 LEU HB3 . 16001 1 375 . 1 1 32 32 LEU HD11 H 1 0.738 0.035 . 2 . . . . 32 LEU HD1 . 16001 1 376 . 1 1 32 32 LEU HD12 H 1 0.738 0.035 . 2 . . . . 32 LEU HD1 . 16001 1 377 . 1 1 32 32 LEU HD13 H 1 0.738 0.035 . 2 . . . . 32 LEU HD1 . 16001 1 378 . 1 1 32 32 LEU HD21 H 1 0.997 0.035 . 2 . . . . 32 LEU HD2 . 16001 1 379 . 1 1 32 32 LEU HD22 H 1 0.997 0.035 . 2 . . . . 32 LEU HD2 . 16001 1 380 . 1 1 32 32 LEU HD23 H 1 0.997 0.035 . 2 . . . . 32 LEU HD2 . 16001 1 381 . 1 1 32 32 LEU HG H 1 1.702 0.035 . 1 . . . . 32 LEU HG . 16001 1 382 . 1 1 32 32 LEU C C 13 176.243 0.400 . 1 . . . . 32 LEU C . 16001 1 383 . 1 1 32 32 LEU CA C 13 52.555 0.400 . 1 . . . . 32 LEU CA . 16001 1 384 . 1 1 32 32 LEU CB C 13 48.238 0.400 . 1 . . . . 32 LEU CB . 16001 1 385 . 1 1 32 32 LEU CD1 C 13 26.598 0.400 . 1 . . . . 32 LEU CD1 . 16001 1 386 . 1 1 32 32 LEU CD2 C 13 23.544 0.400 . 1 . . . . 32 LEU CD2 . 16001 1 387 . 1 1 32 32 LEU CG C 13 25.942 0.400 . 1 . . . . 32 LEU CG . 16001 1 388 . 1 1 32 32 LEU N N 15 118.159 0.400 . 1 . . . . 32 LEU N . 16001 1 389 . 1 1 33 33 SER H H 1 8.221 0.035 . 1 . . . . 33 SER H . 16001 1 390 . 1 1 33 33 SER N N 15 116.259 0.400 . 1 . . . . 33 SER N . 16001 1 391 . 1 1 34 34 PRO HA H 1 3.951 0.035 . 1 . . . . 34 PRO HA . 16001 1 392 . 1 1 34 34 PRO HB2 H 1 2.113 0.035 . 2 . . . . 34 PRO HB2 . 16001 1 393 . 1 1 34 34 PRO HB3 H 1 2.165 0.035 . 2 . . . . 34 PRO HB3 . 16001 1 394 . 1 1 34 34 PRO HD2 H 1 3.891 0.035 . 2 . . . . 34 PRO HD2 . 16001 1 395 . 1 1 34 34 PRO HD3 H 1 4.018 0.035 . 2 . . . . 34 PRO HD3 . 16001 1 396 . 1 1 34 34 PRO HG2 H 1 1.817 0.035 . 2 . . . . 34 PRO HG2 . 16001 1 397 . 1 1 34 34 PRO HG3 H 1 2.385 0.035 . 2 . . . . 34 PRO HG3 . 16001 1 398 . 1 1 34 34 PRO C C 13 178.473 0.400 . 1 . . . . 34 PRO C . 16001 1 399 . 1 1 34 34 PRO CA C 13 66.404 0.400 . 1 . . . . 34 PRO CA . 16001 1 400 . 1 1 34 34 PRO CB C 13 31.712 0.400 . 1 . . . . 34 PRO CB . 16001 1 401 . 1 1 34 34 PRO CD C 13 49.964 0.400 . 1 . . . . 34 PRO CD . 16001 1 402 . 1 1 34 34 PRO CG C 13 28.155 0.400 . 1 . . . . 34 PRO CG . 16001 1 403 . 1 1 35 35 SER H H 1 8.343 0.035 . 1 . . . . 35 SER H . 16001 1 404 . 1 1 35 35 SER HA H 1 4.192 0.035 . 1 . . . . 35 SER HA . 16001 1 405 . 1 1 35 35 SER HB3 H 1 3.862 0.035 . 2 . . . . 35 SER HB3 . 16001 1 406 . 1 1 35 35 SER C C 13 177.361 0.400 . 1 . . . . 35 SER C . 16001 1 407 . 1 1 35 35 SER CA C 13 61.358 0.400 . 1 . . . . 35 SER CA . 16001 1 408 . 1 1 35 35 SER CB C 13 62.140 0.400 . 1 . . . . 35 SER CB . 16001 1 409 . 1 1 35 35 SER N N 15 111.653 0.400 . 1 . . . . 35 SER N . 16001 1 410 . 1 1 36 36 ARG H H 1 7.868 0.035 . 1 . . . . 36 ARG H . 16001 1 411 . 1 1 36 36 ARG HA H 1 4.243 0.035 . 1 . . . . 36 ARG HA . 16001 1 412 . 1 1 36 36 ARG HB2 H 1 1.993 0.035 . 2 . . . . 36 ARG HB2 . 16001 1 413 . 1 1 36 36 ARG HB3 H 1 1.993 0.035 . 2 . . . . 36 ARG HB3 . 16001 1 414 . 1 1 36 36 ARG HD2 H 1 3.289 0.035 . 2 . . . . 36 ARG HD2 . 16001 1 415 . 1 1 36 36 ARG HD3 H 1 3.386 0.035 . 2 . . . . 36 ARG HD3 . 16001 1 416 . 1 1 36 36 ARG HG2 H 1 1.767 0.035 . 2 . . . . 36 ARG HG2 . 16001 1 417 . 1 1 36 36 ARG HG3 H 1 1.808 0.035 . 2 . . . . 36 ARG HG3 . 16001 1 418 . 1 1 36 36 ARG C C 13 178.850 0.400 . 1 . . . . 36 ARG C . 16001 1 419 . 1 1 36 36 ARG CA C 13 58.714 0.400 . 1 . . . . 36 ARG CA . 16001 1 420 . 1 1 36 36 ARG CB C 13 29.804 0.400 . 1 . . . . 36 ARG CB . 16001 1 421 . 1 1 36 36 ARG CD C 13 42.942 0.400 . 1 . . . . 36 ARG CD . 16001 1 422 . 1 1 36 36 ARG CG C 13 27.408 0.400 . 1 . . . . 36 ARG CG . 16001 1 423 . 1 1 36 36 ARG N N 15 124.303 0.400 . 1 . . . . 36 ARG N . 16001 1 424 . 1 1 37 37 LEU H H 1 8.593 0.035 . 1 . . . . 37 LEU H . 16001 1 425 . 1 1 37 37 LEU HA H 1 4.052 0.035 . 1 . . . . 37 LEU HA . 16001 1 426 . 1 1 37 37 LEU HB2 H 1 1.310 0.035 . 2 . . . . 37 LEU HB2 . 16001 1 427 . 1 1 37 37 LEU HB3 H 1 1.949 0.035 . 2 . . . . 37 LEU HB3 . 16001 1 428 . 1 1 37 37 LEU HD11 H 1 0.808 0.035 . 2 . . . . 37 LEU HD1 . 16001 1 429 . 1 1 37 37 LEU HD12 H 1 0.808 0.035 . 2 . . . . 37 LEU HD1 . 16001 1 430 . 1 1 37 37 LEU HD13 H 1 0.808 0.035 . 2 . . . . 37 LEU HD1 . 16001 1 431 . 1 1 37 37 LEU HD21 H 1 0.942 0.035 . 2 . . . . 37 LEU HD2 . 16001 1 432 . 1 1 37 37 LEU HD22 H 1 0.942 0.035 . 2 . . . . 37 LEU HD2 . 16001 1 433 . 1 1 37 37 LEU HD23 H 1 0.942 0.035 . 2 . . . . 37 LEU HD2 . 16001 1 434 . 1 1 37 37 LEU HG H 1 1.513 0.035 . 1 . . . . 37 LEU HG . 16001 1 435 . 1 1 37 37 LEU C C 13 177.894 0.400 . 1 . . . . 37 LEU C . 16001 1 436 . 1 1 37 37 LEU CA C 13 58.289 0.400 . 1 . . . . 37 LEU CA . 16001 1 437 . 1 1 37 37 LEU CB C 13 40.775 0.400 . 1 . . . . 37 LEU CB . 16001 1 438 . 1 1 37 37 LEU CD1 C 13 26.181 0.400 . 1 . . . . 37 LEU CD1 . 16001 1 439 . 1 1 37 37 LEU CD2 C 13 22.998 0.400 . 1 . . . . 37 LEU CD2 . 16001 1 440 . 1 1 37 37 LEU CG C 13 27.171 0.400 . 1 . . . . 37 LEU CG . 16001 1 441 . 1 1 37 37 LEU N N 15 119.319 0.400 . 1 . . . . 37 LEU N . 16001 1 442 . 1 1 38 38 SER H H 1 8.478 0.035 . 1 . . . . 38 SER H . 16001 1 443 . 1 1 38 38 SER HA H 1 4.066 0.035 . 1 . . . . 38 SER HA . 16001 1 444 . 1 1 38 38 SER C C 13 176.577 0.400 . 1 . . . . 38 SER C . 16001 1 445 . 1 1 38 38 SER CA C 13 62.824 0.400 . 1 . . . . 38 SER CA . 16001 1 446 . 1 1 38 38 SER N N 15 113.612 0.400 . 1 . . . . 38 SER N . 16001 1 447 . 1 1 39 39 HIS H H 1 7.983 0.035 . 1 . . . . 39 HIS H . 16001 1 448 . 1 1 39 39 HIS HA H 1 4.403 0.035 . 1 . . . . 39 HIS HA . 16001 1 449 . 1 1 39 39 HIS HB2 H 1 3.388 0.035 . 2 . . . . 39 HIS HB2 . 16001 1 450 . 1 1 39 39 HIS HB3 H 1 3.388 0.035 . 2 . . . . 39 HIS HB3 . 16001 1 451 . 1 1 39 39 HIS HD2 H 1 7.228 0.035 . 1 . . . . 39 HIS HD2 . 16001 1 452 . 1 1 39 39 HIS HE1 H 1 8.462 0.035 . 1 . . . . 39 HIS HE1 . 16001 1 453 . 1 1 39 39 HIS C C 13 177.138 0.400 . 1 . . . . 39 HIS C . 16001 1 454 . 1 1 39 39 HIS CA C 13 59.316 0.400 . 1 . . . . 39 HIS CA . 16001 1 455 . 1 1 39 39 HIS CB C 13 29.226 0.400 . 1 . . . . 39 HIS CB . 16001 1 456 . 1 1 39 39 HIS CD2 C 13 119.891 0.400 . 1 . . . . 39 HIS CD2 . 16001 1 457 . 1 1 39 39 HIS CE1 C 13 136.980 0.400 . 1 . . . . 39 HIS CE1 . 16001 1 458 . 1 1 39 39 HIS N N 15 119.938 0.400 . 1 . . . . 39 HIS N . 16001 1 459 . 1 1 40 40 LEU H H 1 8.432 0.035 . 1 . . . . 40 LEU H . 16001 1 460 . 1 1 40 40 LEU HA H 1 4.045 0.035 . 1 . . . . 40 LEU HA . 16001 1 461 . 1 1 40 40 LEU HB2 H 1 1.863 0.035 . 2 . . . . 40 LEU HB2 . 16001 1 462 . 1 1 40 40 LEU HB3 H 1 1.493 0.035 . 2 . . . . 40 LEU HB3 . 16001 1 463 . 1 1 40 40 LEU HD11 H 1 0.887 0.035 . 2 . . . . 40 LEU HD1 . 16001 1 464 . 1 1 40 40 LEU HD12 H 1 0.887 0.035 . 2 . . . . 40 LEU HD1 . 16001 1 465 . 1 1 40 40 LEU HD13 H 1 0.887 0.035 . 2 . . . . 40 LEU HD1 . 16001 1 466 . 1 1 40 40 LEU HD21 H 1 0.902 0.035 . 2 . . . . 40 LEU HD2 . 16001 1 467 . 1 1 40 40 LEU HD22 H 1 0.902 0.035 . 2 . . . . 40 LEU HD2 . 16001 1 468 . 1 1 40 40 LEU HD23 H 1 0.902 0.035 . 2 . . . . 40 LEU HD2 . 16001 1 469 . 1 1 40 40 LEU HG H 1 1.761 0.035 . 1 . . . . 40 LEU HG . 16001 1 470 . 1 1 40 40 LEU C C 13 178.876 0.400 . 1 . . . . 40 LEU C . 16001 1 471 . 1 1 40 40 LEU CA C 13 57.990 0.400 . 1 . . . . 40 LEU CA . 16001 1 472 . 1 1 40 40 LEU CB C 13 42.609 0.400 . 1 . . . . 40 LEU CB . 16001 1 473 . 1 1 40 40 LEU CD1 C 13 23.604 0.400 . 1 . . . . 40 LEU CD1 . 16001 1 474 . 1 1 40 40 LEU CD2 C 13 25.128 0.400 . 1 . . . . 40 LEU CD2 . 16001 1 475 . 1 1 40 40 LEU CG C 13 26.811 0.400 . 1 . . . . 40 LEU CG . 16001 1 476 . 1 1 40 40 LEU N N 15 120.053 0.400 . 1 . . . . 40 LEU N . 16001 1 477 . 1 1 41 41 PHE H H 1 8.937 0.035 . 1 . . . . 41 PHE H . 16001 1 478 . 1 1 41 41 PHE HA H 1 3.736 0.035 . 1 . . . . 41 PHE HA . 16001 1 479 . 1 1 41 41 PHE HB2 H 1 3.072 0.035 . 2 . . . . 41 PHE HB2 . 16001 1 480 . 1 1 41 41 PHE HB3 H 1 3.454 0.035 . 2 . . . . 41 PHE HB3 . 16001 1 481 . 1 1 41 41 PHE HD1 H 1 7.076 0.035 . 3 . . . . 41 PHE HD1 . 16001 1 482 . 1 1 41 41 PHE HD2 H 1 7.076 0.035 . 3 . . . . 41 PHE HD2 . 16001 1 483 . 1 1 41 41 PHE HE1 H 1 6.831 0.035 . 3 . . . . 41 PHE HE1 . 16001 1 484 . 1 1 41 41 PHE HE2 H 1 6.831 0.035 . 3 . . . . 41 PHE HE2 . 16001 1 485 . 1 1 41 41 PHE HZ H 1 6.032 0.035 . 1 . . . . 41 PHE HZ . 16001 1 486 . 1 1 41 41 PHE C C 13 178.022 0.400 . 1 . . . . 41 PHE C . 16001 1 487 . 1 1 41 41 PHE CA C 13 62.523 0.400 . 1 . . . . 41 PHE CA . 16001 1 488 . 1 1 41 41 PHE CB C 13 39.534 0.400 . 1 . . . . 41 PHE CB . 16001 1 489 . 1 1 41 41 PHE CD1 C 13 131.425 0.400 . 3 . . . . 41 PHE CD1 . 16001 1 490 . 1 1 41 41 PHE CD2 C 13 131.491 0.400 . 3 . . . . 41 PHE CD2 . 16001 1 491 . 1 1 41 41 PHE CE1 C 13 131.515 0.400 . 3 . . . . 41 PHE CE1 . 16001 1 492 . 1 1 41 41 PHE CE2 C 13 131.536 0.400 . 3 . . . . 41 PHE CE2 . 16001 1 493 . 1 1 41 41 PHE CZ C 13 129.331 0.400 . 1 . . . . 41 PHE CZ . 16001 1 494 . 1 1 41 41 PHE N N 15 120.491 0.400 . 1 . . . . 41 PHE N . 16001 1 495 . 1 1 42 42 ARG H H 1 8.009 0.035 . 1 . . . . 42 ARG H . 16001 1 496 . 1 1 42 42 ARG HA H 1 4.021 0.035 . 1 . . . . 42 ARG HA . 16001 1 497 . 1 1 42 42 ARG HB2 H 1 1.928 0.035 . 2 . . . . 42 ARG HB2 . 16001 1 498 . 1 1 42 42 ARG HB3 H 1 1.966 0.035 . 2 . . . . 42 ARG HB3 . 16001 1 499 . 1 1 42 42 ARG HD3 H 1 3.147 0.035 . 2 . . . . 42 ARG HD3 . 16001 1 500 . 1 1 42 42 ARG HG2 H 1 1.569 0.035 . 2 . . . . 42 ARG HG2 . 16001 1 501 . 1 1 42 42 ARG HG3 H 1 1.735 0.035 . 2 . . . . 42 ARG HG3 . 16001 1 502 . 1 1 42 42 ARG C C 13 179.850 0.400 . 1 . . . . 42 ARG C . 16001 1 503 . 1 1 42 42 ARG CA C 13 59.243 0.400 . 1 . . . . 42 ARG CA . 16001 1 504 . 1 1 42 42 ARG CB C 13 29.748 0.400 . 1 . . . . 42 ARG CB . 16001 1 505 . 1 1 42 42 ARG CD C 13 43.107 0.400 . 1 . . . . 42 ARG CD . 16001 1 506 . 1 1 42 42 ARG CG C 13 27.825 0.400 . 1 . . . . 42 ARG CG . 16001 1 507 . 1 1 42 42 ARG N N 15 117.688 0.400 . 1 . . . . 42 ARG N . 16001 1 508 . 1 1 43 43 GLN H H 1 8.286 0.035 . 1 . . . . 43 GLN H . 16001 1 509 . 1 1 43 43 GLN HA H 1 4.006 0.035 . 1 . . . . 43 GLN HA . 16001 1 510 . 1 1 43 43 GLN HB2 H 1 2.120 0.035 . 2 . . . . 43 GLN HB2 . 16001 1 511 . 1 1 43 43 GLN HB3 H 1 2.139 0.035 . 2 . . . . 43 GLN HB3 . 16001 1 512 . 1 1 43 43 GLN HE21 H 1 7.449 0.035 . 2 . . . . 43 GLN HE21 . 16001 1 513 . 1 1 43 43 GLN HE22 H 1 6.837 0.035 . 2 . . . . 43 GLN HE22 . 16001 1 514 . 1 1 43 43 GLN HG2 H 1 2.254 0.035 . 2 . . . . 43 GLN HG2 . 16001 1 515 . 1 1 43 43 GLN HG3 H 1 2.411 0.035 . 2 . . . . 43 GLN HG3 . 16001 1 516 . 1 1 43 43 GLN C C 13 177.917 0.400 . 1 . . . . 43 GLN C . 16001 1 517 . 1 1 43 43 GLN CA C 13 58.715 0.400 . 1 . . . . 43 GLN CA . 16001 1 518 . 1 1 43 43 GLN CB C 13 29.345 0.400 . 1 . . . . 43 GLN CB . 16001 1 519 . 1 1 43 43 GLN CD C 13 180.108 0.400 . 1 . . . . 43 GLN CD . 16001 1 520 . 1 1 43 43 GLN CG C 13 33.934 0.400 . 1 . . . . 43 GLN CG . 16001 1 521 . 1 1 43 43 GLN N N 15 118.179 0.400 . 1 . . . . 43 GLN N . 16001 1 522 . 1 1 43 43 GLN NE2 N 15 111.898 0.400 . 1 . . . . 43 GLN NE2 . 16001 1 523 . 1 1 44 44 GLN H H 1 8.296 0.035 . 1 . . . . 44 GLN H . 16001 1 524 . 1 1 44 44 GLN HA H 1 4.208 0.035 . 1 . . . . 44 GLN HA . 16001 1 525 . 1 1 44 44 GLN HB2 H 1 1.911 0.035 . 2 . . . . 44 GLN HB2 . 16001 1 526 . 1 1 44 44 GLN HB3 H 1 2.065 0.035 . 2 . . . . 44 GLN HB3 . 16001 1 527 . 1 1 44 44 GLN HE21 H 1 7.480 0.035 . 2 . . . . 44 GLN HE21 . 16001 1 528 . 1 1 44 44 GLN HE22 H 1 6.951 0.035 . 2 . . . . 44 GLN HE22 . 16001 1 529 . 1 1 44 44 GLN HG2 H 1 2.417 0.035 . 2 . . . . 44 GLN HG2 . 16001 1 530 . 1 1 44 44 GLN HG3 H 1 2.455 0.035 . 2 . . . . 44 GLN HG3 . 16001 1 531 . 1 1 44 44 GLN C C 13 177.314 0.400 . 1 . . . . 44 GLN C . 16001 1 532 . 1 1 44 44 GLN CA C 13 57.913 0.400 . 1 . . . . 44 GLN CA . 16001 1 533 . 1 1 44 44 GLN CB C 13 29.027 0.400 . 1 . . . . 44 GLN CB . 16001 1 534 . 1 1 44 44 GLN CD C 13 178.731 0.400 . 1 . . . . 44 GLN CD . 16001 1 535 . 1 1 44 44 GLN CG C 13 34.736 0.400 . 1 . . . . 44 GLN CG . 16001 1 536 . 1 1 44 44 GLN N N 15 114.928 0.400 . 1 . . . . 44 GLN N . 16001 1 537 . 1 1 44 44 GLN NE2 N 15 112.182 0.400 . 1 . . . . 44 GLN NE2 . 16001 1 538 . 1 1 45 45 LEU H H 1 8.463 0.035 . 1 . . . . 45 LEU H . 16001 1 539 . 1 1 45 45 LEU HA H 1 4.567 0.035 . 1 . . . . 45 LEU HA . 16001 1 540 . 1 1 45 45 LEU HB2 H 1 1.709 0.035 . 2 . . . . 45 LEU HB2 . 16001 1 541 . 1 1 45 45 LEU HB3 H 1 1.474 0.035 . 2 . . . . 45 LEU HB3 . 16001 1 542 . 1 1 45 45 LEU HD11 H 1 -0.174 0.035 . 2 . . . . 45 LEU HD1 . 16001 1 543 . 1 1 45 45 LEU HD12 H 1 -0.174 0.035 . 2 . . . . 45 LEU HD1 . 16001 1 544 . 1 1 45 45 LEU HD13 H 1 -0.174 0.035 . 2 . . . . 45 LEU HD1 . 16001 1 545 . 1 1 45 45 LEU HD21 H 1 0.529 0.035 . 2 . . . . 45 LEU HD2 . 16001 1 546 . 1 1 45 45 LEU HD22 H 1 0.529 0.035 . 2 . . . . 45 LEU HD2 . 16001 1 547 . 1 1 45 45 LEU HD23 H 1 0.529 0.035 . 2 . . . . 45 LEU HD2 . 16001 1 548 . 1 1 45 45 LEU HG H 1 0.999 0.035 . 1 . . . . 45 LEU HG . 16001 1 549 . 1 1 45 45 LEU C C 13 178.381 0.400 . 1 . . . . 45 LEU C . 16001 1 550 . 1 1 45 45 LEU CA C 13 54.564 0.400 . 1 . . . . 45 LEU CA . 16001 1 551 . 1 1 45 45 LEU CB C 13 43.031 0.400 . 1 . . . . 45 LEU CB . 16001 1 552 . 1 1 45 45 LEU CD1 C 13 25.068 0.400 . 1 . . . . 45 LEU CD1 . 16001 1 553 . 1 1 45 45 LEU CD2 C 13 23.061 0.400 . 1 . . . . 45 LEU CD2 . 16001 1 554 . 1 1 45 45 LEU CG C 13 27.599 0.400 . 1 . . . . 45 LEU CG . 16001 1 555 . 1 1 45 45 LEU N N 15 117.028 0.400 . 1 . . . . 45 LEU N . 16001 1 556 . 1 1 46 46 GLY H H 1 7.852 0.035 . 1 . . . . 46 GLY H . 16001 1 557 . 1 1 46 46 GLY HA2 H 1 4.005 0.035 . 2 . . . . 46 GLY HA2 . 16001 1 558 . 1 1 46 46 GLY HA3 H 1 4.167 0.035 . 2 . . . . 46 GLY HA3 . 16001 1 559 . 1 1 46 46 GLY C C 13 173.114 0.400 . 1 . . . . 46 GLY C . 16001 1 560 . 1 1 46 46 GLY CA C 13 46.080 0.400 . 1 . . . . 46 GLY CA . 16001 1 561 . 1 1 46 46 GLY N N 15 108.569 0.400 . 1 . . . . 46 GLY N . 16001 1 562 . 1 1 47 47 ILE H H 1 7.281 0.035 . 1 . . . . 47 ILE H . 16001 1 563 . 1 1 47 47 ILE HA H 1 4.735 0.035 . 1 . . . . 47 ILE HA . 16001 1 564 . 1 1 47 47 ILE HB H 1 2.064 0.035 . 1 . . . . 47 ILE HB . 16001 1 565 . 1 1 47 47 ILE HD11 H 1 1.100 0.035 . 1 . . . . 47 ILE HD1 . 16001 1 566 . 1 1 47 47 ILE HD12 H 1 1.100 0.035 . 1 . . . . 47 ILE HD1 . 16001 1 567 . 1 1 47 47 ILE HD13 H 1 1.100 0.035 . 1 . . . . 47 ILE HD1 . 16001 1 568 . 1 1 47 47 ILE HG12 H 1 1.450 0.035 . 2 . . . . 47 ILE HG12 . 16001 1 569 . 1 1 47 47 ILE HG13 H 1 1.762 0.035 . 2 . . . . 47 ILE HG13 . 16001 1 570 . 1 1 47 47 ILE HG21 H 1 1.027 0.035 . 1 . . . . 47 ILE HG2 . 16001 1 571 . 1 1 47 47 ILE HG22 H 1 1.027 0.035 . 1 . . . . 47 ILE HG2 . 16001 1 572 . 1 1 47 47 ILE HG23 H 1 1.027 0.035 . 1 . . . . 47 ILE HG2 . 16001 1 573 . 1 1 47 47 ILE C C 13 172.231 0.400 . 1 . . . . 47 ILE C . 16001 1 574 . 1 1 47 47 ILE CA C 13 59.240 0.400 . 1 . . . . 47 ILE CA . 16001 1 575 . 1 1 47 47 ILE CB C 13 42.470 0.400 . 1 . . . . 47 ILE CB . 16001 1 576 . 1 1 47 47 ILE CD1 C 13 17.581 0.400 . 1 . . . . 47 ILE CD1 . 16001 1 577 . 1 1 47 47 ILE CG1 C 13 26.658 0.400 . 1 . . . . 47 ILE CG1 . 16001 1 578 . 1 1 47 47 ILE CG2 C 13 14.133 0.400 . 1 . . . . 47 ILE CG2 . 16001 1 579 . 1 1 47 47 ILE N N 15 115.396 0.400 . 1 . . . . 47 ILE N . 16001 1 580 . 1 1 48 48 SER H H 1 8.298 0.035 . 1 . . . . 48 SER H . 16001 1 581 . 1 1 48 48 SER HA H 1 4.725 0.035 . 1 . . . . 48 SER HA . 16001 1 582 . 1 1 48 48 SER HB2 H 1 4.071 0.035 . 2 . . . . 48 SER HB2 . 16001 1 583 . 1 1 48 48 SER HB3 H 1 4.599 0.035 . 2 . . . . 48 SER HB3 . 16001 1 584 . 1 1 48 48 SER C C 13 174.600 0.400 . 1 . . . . 48 SER C . 16001 1 585 . 1 1 48 48 SER CA C 13 57.092 0.400 . 1 . . . . 48 SER CA . 16001 1 586 . 1 1 48 48 SER CB C 13 65.286 0.400 . 1 . . . . 48 SER CB . 16001 1 587 . 1 1 48 48 SER N N 15 115.685 0.400 . 1 . . . . 48 SER N . 16001 1 588 . 1 1 49 49 VAL H H 1 8.296 0.035 . 1 . . . . 49 VAL H . 16001 1 589 . 1 1 49 49 VAL HA H 1 3.081 0.035 . 1 . . . . 49 VAL HA . 16001 1 590 . 1 1 49 49 VAL HB H 1 1.813 0.035 . 1 . . . . 49 VAL HB . 16001 1 591 . 1 1 49 49 VAL HG11 H 1 0.180 0.035 . 2 . . . . 49 VAL HG1 . 16001 1 592 . 1 1 49 49 VAL HG12 H 1 0.180 0.035 . 2 . . . . 49 VAL HG1 . 16001 1 593 . 1 1 49 49 VAL HG13 H 1 0.180 0.035 . 2 . . . . 49 VAL HG1 . 16001 1 594 . 1 1 49 49 VAL HG21 H 1 0.709 0.035 . 2 . . . . 49 VAL HG2 . 16001 1 595 . 1 1 49 49 VAL HG22 H 1 0.709 0.035 . 2 . . . . 49 VAL HG2 . 16001 1 596 . 1 1 49 49 VAL HG23 H 1 0.709 0.035 . 2 . . . . 49 VAL HG2 . 16001 1 597 . 1 1 49 49 VAL C C 13 177.888 0.400 . 1 . . . . 49 VAL C . 16001 1 598 . 1 1 49 49 VAL CA C 13 65.881 0.400 . 1 . . . . 49 VAL CA . 16001 1 599 . 1 1 49 49 VAL CB C 13 31.149 0.400 . 1 . . . . 49 VAL CB . 16001 1 600 . 1 1 49 49 VAL CG1 C 13 21.107 0.400 . 1 . . . . 49 VAL CG1 . 16001 1 601 . 1 1 49 49 VAL CG2 C 13 21.373 0.400 . 1 . . . . 49 VAL CG2 . 16001 1 602 . 1 1 49 49 VAL N N 15 120.175 0.400 . 1 . . . . 49 VAL N . 16001 1 603 . 1 1 50 50 LEU H H 1 8.138 0.035 . 1 . . . . 50 LEU H . 16001 1 604 . 1 1 50 50 LEU HA H 1 4.011 0.035 . 1 . . . . 50 LEU HA . 16001 1 605 . 1 1 50 50 LEU HB2 H 1 1.639 0.035 . 2 . . . . 50 LEU HB2 . 16001 1 606 . 1 1 50 50 LEU HB3 H 1 1.805 0.035 . 2 . . . . 50 LEU HB3 . 16001 1 607 . 1 1 50 50 LEU HD11 H 1 1.051 0.035 . 2 . . . . 50 LEU HD1 . 16001 1 608 . 1 1 50 50 LEU HD12 H 1 1.051 0.035 . 2 . . . . 50 LEU HD1 . 16001 1 609 . 1 1 50 50 LEU HD13 H 1 1.051 0.035 . 2 . . . . 50 LEU HD1 . 16001 1 610 . 1 1 50 50 LEU HD21 H 1 0.997 0.035 . 2 . . . . 50 LEU HD2 . 16001 1 611 . 1 1 50 50 LEU HD22 H 1 0.997 0.035 . 2 . . . . 50 LEU HD2 . 16001 1 612 . 1 1 50 50 LEU HD23 H 1 0.997 0.035 . 2 . . . . 50 LEU HD2 . 16001 1 613 . 1 1 50 50 LEU HG H 1 1.637 0.035 . 1 . . . . 50 LEU HG . 16001 1 614 . 1 1 50 50 LEU C C 13 180.412 0.400 . 1 . . . . 50 LEU C . 16001 1 615 . 1 1 50 50 LEU CA C 13 57.962 0.400 . 1 . . . . 50 LEU CA . 16001 1 616 . 1 1 50 50 LEU CB C 13 41.224 0.400 . 1 . . . . 50 LEU CB . 16001 1 617 . 1 1 50 50 LEU CD1 C 13 24.879 0.400 . 1 . . . . 50 LEU CD1 . 16001 1 618 . 1 1 50 50 LEU CD2 C 13 23.568 0.400 . 1 . . . . 50 LEU CD2 . 16001 1 619 . 1 1 50 50 LEU CG C 13 27.809 0.400 . 1 . . . . 50 LEU CG . 16001 1 620 . 1 1 50 50 LEU N N 15 116.998 0.400 . 1 . . . . 50 LEU N . 16001 1 621 . 1 1 51 51 SER H H 1 8.087 0.035 . 1 . . . . 51 SER H . 16001 1 622 . 1 1 51 51 SER HA H 1 4.279 0.035 . 1 . . . . 51 SER HA . 16001 1 623 . 1 1 51 51 SER HB3 H 1 4.096 0.035 . 2 . . . . 51 SER HB3 . 16001 1 624 . 1 1 51 51 SER C C 13 176.081 0.400 . 1 . . . . 51 SER C . 16001 1 625 . 1 1 51 51 SER CA C 13 62.174 0.400 . 1 . . . . 51 SER CA . 16001 1 626 . 1 1 51 51 SER N N 15 117.207 0.400 . 1 . . . . 51 SER N . 16001 1 627 . 1 1 52 52 TRP H H 1 8.913 0.035 . 1 . . . . 52 TRP H . 16001 1 628 . 1 1 52 52 TRP HA H 1 4.067 0.035 . 1 . . . . 52 TRP HA . 16001 1 629 . 1 1 52 52 TRP HB2 H 1 3.498 0.035 . 2 . . . . 52 TRP HB2 . 16001 1 630 . 1 1 52 52 TRP HB3 H 1 3.728 0.035 . 2 . . . . 52 TRP HB3 . 16001 1 631 . 1 1 52 52 TRP HD1 H 1 7.365 0.035 . 1 . . . . 52 TRP HD1 . 16001 1 632 . 1 1 52 52 TRP HE1 H 1 10.427 0.035 . 1 . . . . 52 TRP HE1 . 16001 1 633 . 1 1 52 52 TRP HE3 H 1 7.414 0.035 . 1 . . . . 52 TRP HE3 . 16001 1 634 . 1 1 52 52 TRP HH2 H 1 7.225 0.035 . 1 . . . . 52 TRP HH2 . 16001 1 635 . 1 1 52 52 TRP HZ2 H 1 7.474 0.035 . 1 . . . . 52 TRP HZ2 . 16001 1 636 . 1 1 52 52 TRP HZ3 H 1 7.048 0.035 . 1 . . . . 52 TRP HZ3 . 16001 1 637 . 1 1 52 52 TRP C C 13 178.579 0.400 . 1 . . . . 52 TRP C . 16001 1 638 . 1 1 52 52 TRP CA C 13 63.288 0.400 . 1 . . . . 52 TRP CA . 16001 1 639 . 1 1 52 52 TRP CB C 13 29.159 0.400 . 1 . . . . 52 TRP CB . 16001 1 640 . 1 1 52 52 TRP CD1 C 13 127.023 0.400 . 1 . . . . 52 TRP CD1 . 16001 1 641 . 1 1 52 52 TRP CE3 C 13 119.421 0.400 . 1 . . . . 52 TRP CE3 . 16001 1 642 . 1 1 52 52 TRP CH2 C 13 124.468 0.400 . 1 . . . . 52 TRP CH2 . 16001 1 643 . 1 1 52 52 TRP CZ2 C 13 115.298 0.400 . 1 . . . . 52 TRP CZ2 . 16001 1 644 . 1 1 52 52 TRP CZ3 C 13 121.288 0.400 . 1 . . . . 52 TRP CZ3 . 16001 1 645 . 1 1 52 52 TRP N N 15 124.958 0.400 . 1 . . . . 52 TRP N . 16001 1 646 . 1 1 52 52 TRP NE1 N 15 130.955 0.400 . 1 . . . . 52 TRP NE1 . 16001 1 647 . 1 1 53 53 ARG H H 1 8.547 0.035 . 1 . . . . 53 ARG H . 16001 1 648 . 1 1 53 53 ARG HA H 1 3.578 0.035 . 1 . . . . 53 ARG HA . 16001 1 649 . 1 1 53 53 ARG HB3 H 1 1.535 0.035 . 2 . . . . 53 ARG HB3 . 16001 1 650 . 1 1 53 53 ARG HD2 H 1 2.090 0.035 . 2 . . . . 53 ARG HD2 . 16001 1 651 . 1 1 53 53 ARG HD3 H 1 2.541 0.035 . 2 . . . . 53 ARG HD3 . 16001 1 652 . 1 1 53 53 ARG HG2 H 1 1.175 0.035 . 2 . . . . 53 ARG HG2 . 16001 1 653 . 1 1 53 53 ARG HG3 H 1 1.308 0.035 . 2 . . . . 53 ARG HG3 . 16001 1 654 . 1 1 53 53 ARG C C 13 177.290 0.400 . 1 . . . . 53 ARG C . 16001 1 655 . 1 1 53 53 ARG CA C 13 60.443 0.400 . 1 . . . . 53 ARG CA . 16001 1 656 . 1 1 53 53 ARG CB C 13 30.001 0.400 . 1 . . . . 53 ARG CB . 16001 1 657 . 1 1 53 53 ARG CD C 13 42.899 0.400 . 1 . . . . 53 ARG CD . 16001 1 658 . 1 1 53 53 ARG CG C 13 28.433 0.400 . 1 . . . . 53 ARG CG . 16001 1 659 . 1 1 53 53 ARG N N 15 118.356 0.400 . 1 . . . . 53 ARG N . 16001 1 660 . 1 1 54 54 GLU H H 1 8.002 0.035 . 1 . . . . 54 GLU H . 16001 1 661 . 1 1 54 54 GLU HA H 1 4.016 0.035 . 1 . . . . 54 GLU HA . 16001 1 662 . 1 1 54 54 GLU HB2 H 1 2.192 0.035 . 2 . . . . 54 GLU HB2 . 16001 1 663 . 1 1 54 54 GLU HB3 H 1 2.254 0.035 . 2 . . . . 54 GLU HB3 . 16001 1 664 . 1 1 54 54 GLU HG2 H 1 2.304 0.035 . 2 . . . . 54 GLU HG2 . 16001 1 665 . 1 1 54 54 GLU HG3 H 1 2.347 0.035 . 2 . . . . 54 GLU HG3 . 16001 1 666 . 1 1 54 54 GLU C C 13 178.460 0.400 . 1 . . . . 54 GLU C . 16001 1 667 . 1 1 54 54 GLU CA C 13 59.982 0.400 . 1 . . . . 54 GLU CA . 16001 1 668 . 1 1 54 54 GLU CB C 13 29.759 0.400 . 1 . . . . 54 GLU CB . 16001 1 669 . 1 1 54 54 GLU CG C 13 36.670 0.400 . 1 . . . . 54 GLU CG . 16001 1 670 . 1 1 54 54 GLU N N 15 118.818 0.400 . 1 . . . . 54 GLU N . 16001 1 671 . 1 1 55 55 ASP H H 1 8.111 0.035 . 1 . . . . 55 ASP H . 16001 1 672 . 1 1 55 55 ASP HA H 1 4.289 0.035 . 1 . . . . 55 ASP HA . 16001 1 673 . 1 1 55 55 ASP HB2 H 1 2.454 0.035 . 2 . . . . 55 ASP HB2 . 16001 1 674 . 1 1 55 55 ASP HB3 H 1 2.673 0.035 . 2 . . . . 55 ASP HB3 . 16001 1 675 . 1 1 55 55 ASP C C 13 179.313 0.400 . 1 . . . . 55 ASP C . 16001 1 676 . 1 1 55 55 ASP CA C 13 57.131 0.400 . 1 . . . . 55 ASP CA . 16001 1 677 . 1 1 55 55 ASP CB C 13 40.227 0.400 . 1 . . . . 55 ASP CB . 16001 1 678 . 1 1 55 55 ASP N N 15 119.156 0.400 . 1 . . . . 55 ASP N . 16001 1 679 . 1 1 56 56 GLN H H 1 8.099 0.035 . 1 . . . . 56 GLN H . 16001 1 680 . 1 1 56 56 GLN HA H 1 3.781 0.035 . 1 . . . . 56 GLN HA . 16001 1 681 . 1 1 56 56 GLN HB2 H 1 1.535 0.035 . 2 . . . . 56 GLN HB2 . 16001 1 682 . 1 1 56 56 GLN HB3 H 1 1.829 0.035 . 2 . . . . 56 GLN HB3 . 16001 1 683 . 1 1 56 56 GLN HE21 H 1 6.565 0.035 . 2 . . . . 56 GLN HE21 . 16001 1 684 . 1 1 56 56 GLN HE22 H 1 6.727 0.035 . 2 . . . . 56 GLN HE22 . 16001 1 685 . 1 1 56 56 GLN HG2 H 1 1.521 0.035 . 2 . . . . 56 GLN HG2 . 16001 1 686 . 1 1 56 56 GLN HG3 H 1 1.521 0.035 . 2 . . . . 56 GLN HG3 . 16001 1 687 . 1 1 56 56 GLN C C 13 178.700 0.400 . 1 . . . . 56 GLN C . 16001 1 688 . 1 1 56 56 GLN CA C 13 57.487 0.400 . 1 . . . . 56 GLN CA . 16001 1 689 . 1 1 56 56 GLN CB C 13 27.430 0.400 . 1 . . . . 56 GLN CB . 16001 1 690 . 1 1 56 56 GLN CD C 13 179.334 0.400 . 1 . . . . 56 GLN CD . 16001 1 691 . 1 1 56 56 GLN CG C 13 32.328 0.400 . 1 . . . . 56 GLN CG . 16001 1 692 . 1 1 56 56 GLN N N 15 119.807 0.400 . 1 . . . . 56 GLN N . 16001 1 693 . 1 1 56 56 GLN NE2 N 15 113.889 0.400 . 1 . . . . 56 GLN NE2 . 16001 1 694 . 1 1 57 57 ARG H H 1 8.240 0.035 . 1 . . . . 57 ARG H . 16001 1 695 . 1 1 57 57 ARG HA H 1 3.898 0.035 . 1 . . . . 57 ARG HA . 16001 1 696 . 1 1 57 57 ARG HB2 H 1 2.307 0.035 . 2 . . . . 57 ARG HB2 . 16001 1 697 . 1 1 57 57 ARG HB3 H 1 1.926 0.035 . 2 . . . . 57 ARG HB3 . 16001 1 698 . 1 1 57 57 ARG HD2 H 1 2.815 0.035 . 2 . . . . 57 ARG HD2 . 16001 1 699 . 1 1 57 57 ARG HD3 H 1 3.042 0.035 . 2 . . . . 57 ARG HD3 . 16001 1 700 . 1 1 57 57 ARG HG2 H 1 1.586 0.035 . 2 . . . . 57 ARG HG2 . 16001 1 701 . 1 1 57 57 ARG HG3 H 1 2.142 0.035 . 2 . . . . 57 ARG HG3 . 16001 1 702 . 1 1 57 57 ARG C C 13 178.185 0.400 . 1 . . . . 57 ARG C . 16001 1 703 . 1 1 57 57 ARG CA C 13 60.671 0.400 . 1 . . . . 57 ARG CA . 16001 1 704 . 1 1 57 57 ARG CB C 13 31.221 0.400 . 1 . . . . 57 ARG CB . 16001 1 705 . 1 1 57 57 ARG CD C 13 44.960 0.400 . 1 . . . . 57 ARG CD . 16001 1 706 . 1 1 57 57 ARG CG C 13 28.502 0.400 . 1 . . . . 57 ARG CG . 16001 1 707 . 1 1 57 57 ARG N N 15 120.129 0.400 . 1 . . . . 57 ARG N . 16001 1 708 . 1 1 58 58 ILE H H 1 7.885 0.035 . 1 . . . . 58 ILE H . 16001 1 709 . 1 1 58 58 ILE HA H 1 3.978 0.035 . 1 . . . . 58 ILE HA . 16001 1 710 . 1 1 58 58 ILE HB H 1 2.284 0.035 . 1 . . . . 58 ILE HB . 16001 1 711 . 1 1 58 58 ILE HD11 H 1 0.775 0.035 . 1 . . . . 58 ILE HD1 . 16001 1 712 . 1 1 58 58 ILE HD12 H 1 0.775 0.035 . 1 . . . . 58 ILE HD1 . 16001 1 713 . 1 1 58 58 ILE HD13 H 1 0.775 0.035 . 1 . . . . 58 ILE HD1 . 16001 1 714 . 1 1 58 58 ILE HG12 H 1 1.565 0.035 . 2 . . . . 58 ILE HG12 . 16001 1 715 . 1 1 58 58 ILE HG13 H 1 2.017 0.035 . 2 . . . . 58 ILE HG13 . 16001 1 716 . 1 1 58 58 ILE HG21 H 1 0.599 0.035 . 1 . . . . 58 ILE HG2 . 16001 1 717 . 1 1 58 58 ILE HG22 H 1 0.599 0.035 . 1 . . . . 58 ILE HG2 . 16001 1 718 . 1 1 58 58 ILE HG23 H 1 0.599 0.035 . 1 . . . . 58 ILE HG2 . 16001 1 719 . 1 1 58 58 ILE C C 13 178.357 0.400 . 1 . . . . 58 ILE C . 16001 1 720 . 1 1 58 58 ILE CA C 13 61.684 0.400 . 1 . . . . 58 ILE CA . 16001 1 721 . 1 1 58 58 ILE CB C 13 34.538 0.400 . 1 . . . . 58 ILE CB . 16001 1 722 . 1 1 58 58 ILE CD1 C 13 8.408 0.400 . 1 . . . . 58 ILE CD1 . 16001 1 723 . 1 1 58 58 ILE CG1 C 13 26.813 0.400 . 1 . . . . 58 ILE CG1 . 16001 1 724 . 1 1 58 58 ILE CG2 C 13 17.805 0.400 . 1 . . . . 58 ILE CG2 . 16001 1 725 . 1 1 58 58 ILE N N 15 118.096 0.400 . 1 . . . . 58 ILE N . 16001 1 726 . 1 1 59 59 SER H H 1 8.563 0.035 . 1 . . . . 59 SER H . 16001 1 727 . 1 1 59 59 SER HA H 1 4.010 0.035 . 1 . . . . 59 SER HA . 16001 1 728 . 1 1 59 59 SER C C 13 177.731 0.400 . 1 . . . . 59 SER C . 16001 1 729 . 1 1 59 59 SER CA C 13 62.459 0.400 . 1 . . . . 59 SER CA . 16001 1 730 . 1 1 59 59 SER N N 15 117.208 0.400 . 1 . . . . 59 SER N . 16001 1 731 . 1 1 60 60 GLN H H 1 8.471 0.035 . 1 . . . . 60 GLN H . 16001 1 732 . 1 1 60 60 GLN HA H 1 4.228 0.035 . 1 . . . . 60 GLN HA . 16001 1 733 . 1 1 60 60 GLN HB2 H 1 2.147 0.035 . 2 . . . . 60 GLN HB2 . 16001 1 734 . 1 1 60 60 GLN HB3 H 1 2.038 0.035 . 2 . . . . 60 GLN HB3 . 16001 1 735 . 1 1 60 60 GLN HE21 H 1 7.183 0.035 . 2 . . . . 60 GLN HE21 . 16001 1 736 . 1 1 60 60 GLN HE22 H 1 6.785 0.035 . 2 . . . . 60 GLN HE22 . 16001 1 737 . 1 1 60 60 GLN HG2 H 1 2.249 0.035 . 2 . . . . 60 GLN HG2 . 16001 1 738 . 1 1 60 60 GLN HG3 H 1 2.397 0.035 . 2 . . . . 60 GLN HG3 . 16001 1 739 . 1 1 60 60 GLN C C 13 177.958 0.400 . 1 . . . . 60 GLN C . 16001 1 740 . 1 1 60 60 GLN CA C 13 58.233 0.400 . 1 . . . . 60 GLN CA . 16001 1 741 . 1 1 60 60 GLN CB C 13 27.288 0.400 . 1 . . . . 60 GLN CB . 16001 1 742 . 1 1 60 60 GLN CD C 13 178.737 0.400 . 1 . . . . 60 GLN CD . 16001 1 743 . 1 1 60 60 GLN CG C 13 33.070 0.400 . 1 . . . . 60 GLN CG . 16001 1 744 . 1 1 60 60 GLN N N 15 121.780 0.400 . 1 . . . . 60 GLN N . 16001 1 745 . 1 1 60 60 GLN NE2 N 15 109.951 0.400 . 1 . . . . 60 GLN NE2 . 16001 1 746 . 1 1 61 61 ALA H H 1 8.504 0.035 . 1 . . . . 61 ALA H . 16001 1 747 . 1 1 61 61 ALA HA H 1 3.947 0.035 . 1 . . . . 61 ALA HA . 16001 1 748 . 1 1 61 61 ALA HB1 H 1 1.809 0.035 . 1 . . . . 61 ALA HB1 . 16001 1 749 . 1 1 61 61 ALA HB2 H 1 1.809 0.035 . 1 . . . . 61 ALA HB1 . 16001 1 750 . 1 1 61 61 ALA HB3 H 1 1.809 0.035 . 1 . . . . 61 ALA HB1 . 16001 1 751 . 1 1 61 61 ALA C C 13 179.360 0.400 . 1 . . . . 61 ALA C . 16001 1 752 . 1 1 61 61 ALA CA C 13 55.413 0.400 . 1 . . . . 61 ALA CA . 16001 1 753 . 1 1 61 61 ALA CB C 13 18.124 0.400 . 1 . . . . 61 ALA CB . 16001 1 754 . 1 1 61 61 ALA N N 15 122.352 0.400 . 1 . . . . 61 ALA N . 16001 1 755 . 1 1 62 62 LYS H H 1 8.776 0.035 . 1 . . . . 62 LYS H . 16001 1 756 . 1 1 62 62 LYS HA H 1 3.722 0.035 . 1 . . . . 62 LYS HA . 16001 1 757 . 1 1 62 62 LYS HB2 H 1 2.040 0.035 . 2 . . . . 62 LYS HB2 . 16001 1 758 . 1 1 62 62 LYS HB3 H 1 2.070 0.035 . 2 . . . . 62 LYS HB3 . 16001 1 759 . 1 1 62 62 LYS HD2 H 1 1.527 0.035 . 2 . . . . 62 LYS HD2 . 16001 1 760 . 1 1 62 62 LYS HD3 H 1 1.527 0.035 . 2 . . . . 62 LYS HD3 . 16001 1 761 . 1 1 62 62 LYS HE2 H 1 2.581 0.035 . 2 . . . . 62 LYS HE2 . 16001 1 762 . 1 1 62 62 LYS HE3 H 1 2.656 0.035 . 2 . . . . 62 LYS HE3 . 16001 1 763 . 1 1 62 62 LYS HG2 H 1 1.653 0.035 . 2 . . . . 62 LYS HG2 . 16001 1 764 . 1 1 62 62 LYS HG3 H 1 1.680 0.035 . 2 . . . . 62 LYS HG3 . 16001 1 765 . 1 1 62 62 LYS C C 13 179.330 0.400 . 1 . . . . 62 LYS C . 16001 1 766 . 1 1 62 62 LYS CA C 13 60.632 0.400 . 1 . . . . 62 LYS CA . 16001 1 767 . 1 1 62 62 LYS CB C 13 32.580 0.400 . 1 . . . . 62 LYS CB . 16001 1 768 . 1 1 62 62 LYS CD C 13 29.966 0.400 . 1 . . . . 62 LYS CD . 16001 1 769 . 1 1 62 62 LYS CE C 13 41.447 0.400 . 1 . . . . 62 LYS CE . 16001 1 770 . 1 1 62 62 LYS CG C 13 25.744 0.400 . 1 . . . . 62 LYS CG . 16001 1 771 . 1 1 62 62 LYS N N 15 117.072 0.400 . 1 . . . . 62 LYS N . 16001 1 772 . 1 1 63 63 LEU H H 1 7.670 0.035 . 1 . . . . 63 LEU H . 16001 1 773 . 1 1 63 63 LEU HA H 1 4.233 0.035 . 1 . . . . 63 LEU HA . 16001 1 774 . 1 1 63 63 LEU HB2 H 1 1.784 0.035 . 2 . . . . 63 LEU HB2 . 16001 1 775 . 1 1 63 63 LEU HB3 H 1 2.009 0.035 . 2 . . . . 63 LEU HB3 . 16001 1 776 . 1 1 63 63 LEU HD11 H 1 0.938 0.035 . 2 . . . . 63 LEU HD1 . 16001 1 777 . 1 1 63 63 LEU HD12 H 1 0.938 0.035 . 2 . . . . 63 LEU HD1 . 16001 1 778 . 1 1 63 63 LEU HD13 H 1 0.938 0.035 . 2 . . . . 63 LEU HD1 . 16001 1 779 . 1 1 63 63 LEU HD21 H 1 0.982 0.035 . 2 . . . . 63 LEU HD2 . 16001 1 780 . 1 1 63 63 LEU HD22 H 1 0.982 0.035 . 2 . . . . 63 LEU HD2 . 16001 1 781 . 1 1 63 63 LEU HD23 H 1 0.982 0.035 . 2 . . . . 63 LEU HD2 . 16001 1 782 . 1 1 63 63 LEU HG H 1 1.561 0.035 . 1 . . . . 63 LEU HG . 16001 1 783 . 1 1 63 63 LEU C C 13 180.902 0.400 . 1 . . . . 63 LEU C . 16001 1 784 . 1 1 63 63 LEU CA C 13 58.446 0.400 . 1 . . . . 63 LEU CA . 16001 1 785 . 1 1 63 63 LEU CB C 13 41.598 0.400 . 1 . . . . 63 LEU CB . 16001 1 786 . 1 1 63 63 LEU CD1 C 13 24.773 0.400 . 1 . . . . 63 LEU CD1 . 16001 1 787 . 1 1 63 63 LEU CD2 C 13 24.280 0.400 . 1 . . . . 63 LEU CD2 . 16001 1 788 . 1 1 63 63 LEU CG C 13 27.097 0.400 . 1 . . . . 63 LEU CG . 16001 1 789 . 1 1 63 63 LEU N N 15 121.196 0.400 . 1 . . . . 63 LEU N . 16001 1 790 . 1 1 64 64 LEU H H 1 8.585 0.035 . 1 . . . . 64 LEU H . 16001 1 791 . 1 1 64 64 LEU HA H 1 4.088 0.035 . 1 . . . . 64 LEU HA . 16001 1 792 . 1 1 64 64 LEU HB2 H 1 1.450 0.035 . 2 . . . . 64 LEU HB2 . 16001 1 793 . 1 1 64 64 LEU HB3 H 1 2.028 0.035 . 2 . . . . 64 LEU HB3 . 16001 1 794 . 1 1 64 64 LEU HD11 H 1 0.927 0.035 . 2 . . . . 64 LEU HD1 . 16001 1 795 . 1 1 64 64 LEU HD12 H 1 0.927 0.035 . 2 . . . . 64 LEU HD1 . 16001 1 796 . 1 1 64 64 LEU HD13 H 1 0.927 0.035 . 2 . . . . 64 LEU HD1 . 16001 1 797 . 1 1 64 64 LEU HD21 H 1 0.859 0.035 . 2 . . . . 64 LEU HD2 . 16001 1 798 . 1 1 64 64 LEU HD22 H 1 0.859 0.035 . 2 . . . . 64 LEU HD2 . 16001 1 799 . 1 1 64 64 LEU HD23 H 1 0.859 0.035 . 2 . . . . 64 LEU HD2 . 16001 1 800 . 1 1 64 64 LEU HG H 1 1.965 0.035 . 1 . . . . 64 LEU HG . 16001 1 801 . 1 1 64 64 LEU C C 13 180.869 0.400 . 1 . . . . 64 LEU C . 16001 1 802 . 1 1 64 64 LEU CA C 13 57.782 0.400 . 1 . . . . 64 LEU CA . 16001 1 803 . 1 1 64 64 LEU CB C 13 42.760 0.400 . 1 . . . . 64 LEU CB . 16001 1 804 . 1 1 64 64 LEU CD1 C 13 25.513 0.400 . 1 . . . . 64 LEU CD1 . 16001 1 805 . 1 1 64 64 LEU CD2 C 13 21.723 0.400 . 1 . . . . 64 LEU CD2 . 16001 1 806 . 1 1 64 64 LEU CG C 13 27.093 0.400 . 1 . . . . 64 LEU CG . 16001 1 807 . 1 1 64 64 LEU N N 15 121.842 0.400 . 1 . . . . 64 LEU N . 16001 1 808 . 1 1 65 65 LEU H H 1 9.100 0.035 . 1 . . . . 65 LEU H . 16001 1 809 . 1 1 65 65 LEU HA H 1 4.346 0.035 . 1 . . . . 65 LEU HA . 16001 1 810 . 1 1 65 65 LEU HB2 H 1 1.431 0.035 . 2 . . . . 65 LEU HB2 . 16001 1 811 . 1 1 65 65 LEU HB3 H 1 2.406 0.035 . 2 . . . . 65 LEU HB3 . 16001 1 812 . 1 1 65 65 LEU HD11 H 1 0.525 0.035 . 2 . . . . 65 LEU HD1 . 16001 1 813 . 1 1 65 65 LEU HD12 H 1 0.525 0.035 . 2 . . . . 65 LEU HD1 . 16001 1 814 . 1 1 65 65 LEU HD13 H 1 0.525 0.035 . 2 . . . . 65 LEU HD1 . 16001 1 815 . 1 1 65 65 LEU HD21 H 1 0.823 0.035 . 2 . . . . 65 LEU HD2 . 16001 1 816 . 1 1 65 65 LEU HD22 H 1 0.823 0.035 . 2 . . . . 65 LEU HD2 . 16001 1 817 . 1 1 65 65 LEU HD23 H 1 0.823 0.035 . 2 . . . . 65 LEU HD2 . 16001 1 818 . 1 1 65 65 LEU HG H 1 2.003 0.035 . 1 . . . . 65 LEU HG . 16001 1 819 . 1 1 65 65 LEU C C 13 178.659 0.400 . 1 . . . . 65 LEU C . 16001 1 820 . 1 1 65 65 LEU CA C 13 57.408 0.400 . 1 . . . . 65 LEU CA . 16001 1 821 . 1 1 65 65 LEU CB C 13 43.013 0.400 . 1 . . . . 65 LEU CB . 16001 1 822 . 1 1 65 65 LEU CD1 C 13 27.520 0.400 . 1 . . . . 65 LEU CD1 . 16001 1 823 . 1 1 65 65 LEU CD2 C 13 23.114 0.400 . 1 . . . . 65 LEU CD2 . 16001 1 824 . 1 1 65 65 LEU CG C 13 27.730 0.400 . 1 . . . . 65 LEU CG . 16001 1 825 . 1 1 65 65 LEU N N 15 119.872 0.400 . 1 . . . . 65 LEU N . 16001 1 826 . 1 1 66 66 SER H H 1 8.303 0.035 . 1 . . . . 66 SER H . 16001 1 827 . 1 1 66 66 SER HA H 1 4.211 0.035 . 1 . . . . 66 SER HA . 16001 1 828 . 1 1 66 66 SER HB3 H 1 4.222 0.035 . 2 . . . . 66 SER HB3 . 16001 1 829 . 1 1 66 66 SER C C 13 176.580 0.400 . 1 . . . . 66 SER C . 16001 1 830 . 1 1 66 66 SER CA C 13 60.155 0.400 . 1 . . . . 66 SER CA . 16001 1 831 . 1 1 66 66 SER CB C 13 65.198 0.400 . 1 . . . . 66 SER CB . 16001 1 832 . 1 1 66 66 SER N N 15 110.490 0.400 . 1 . . . . 66 SER N . 16001 1 833 . 1 1 67 67 THR H H 1 7.901 0.035 . 1 . . . . 67 THR H . 16001 1 834 . 1 1 67 67 THR HA H 1 4.812 0.035 . 1 . . . . 67 THR HA . 16001 1 835 . 1 1 67 67 THR HB H 1 4.485 0.035 . 1 . . . . 67 THR HB . 16001 1 836 . 1 1 67 67 THR HG21 H 1 1.407 0.035 . 1 . . . . 67 THR HG2 . 16001 1 837 . 1 1 67 67 THR HG22 H 1 1.407 0.035 . 1 . . . . 67 THR HG2 . 16001 1 838 . 1 1 67 67 THR HG23 H 1 1.407 0.035 . 1 . . . . 67 THR HG2 . 16001 1 839 . 1 1 67 67 THR C C 13 174.240 0.400 . 1 . . . . 67 THR C . 16001 1 840 . 1 1 67 67 THR CA C 13 62.400 0.400 . 1 . . . . 67 THR CA . 16001 1 841 . 1 1 67 67 THR CB C 13 71.512 0.400 . 1 . . . . 67 THR CB . 16001 1 842 . 1 1 67 67 THR CG2 C 13 21.307 0.400 . 1 . . . . 67 THR CG2 . 16001 1 843 . 1 1 67 67 THR N N 15 108.414 0.400 . 1 . . . . 67 THR N . 16001 1 844 . 1 1 68 68 THR H H 1 7.507 0.035 . 1 . . . . 68 THR H . 16001 1 845 . 1 1 68 68 THR HA H 1 5.096 0.035 . 1 . . . . 68 THR HA . 16001 1 846 . 1 1 68 68 THR HB H 1 4.419 0.035 . 1 . . . . 68 THR HB . 16001 1 847 . 1 1 68 68 THR HG21 H 1 1.322 0.035 . 1 . . . . 68 THR HG2 . 16001 1 848 . 1 1 68 68 THR HG22 H 1 1.322 0.035 . 1 . . . . 68 THR HG2 . 16001 1 849 . 1 1 68 68 THR HG23 H 1 1.322 0.035 . 1 . . . . 68 THR HG2 . 16001 1 850 . 1 1 68 68 THR C C 13 174.263 0.400 . 1 . . . . 68 THR C . 16001 1 851 . 1 1 68 68 THR CA C 13 60.124 0.400 . 1 . . . . 68 THR CA . 16001 1 852 . 1 1 68 68 THR CB C 13 72.795 0.400 . 1 . . . . 68 THR CB . 16001 1 853 . 1 1 68 68 THR CG2 C 13 21.163 0.400 . 1 . . . . 68 THR CG2 . 16001 1 854 . 1 1 68 68 THR N N 15 111.673 0.400 . 1 . . . . 68 THR N . 16001 1 855 . 1 1 69 69 ARG H H 1 8.767 0.035 . 1 . . . . 69 ARG H . 16001 1 856 . 1 1 69 69 ARG HA H 1 4.422 0.035 . 1 . . . . 69 ARG HA . 16001 1 857 . 1 1 69 69 ARG HB2 H 1 1.605 0.035 . 2 . . . . 69 ARG HB2 . 16001 1 858 . 1 1 69 69 ARG HB3 H 1 2.183 0.035 . 2 . . . . 69 ARG HB3 . 16001 1 859 . 1 1 69 69 ARG HD2 H 1 3.193 0.035 . 2 . . . . 69 ARG HD2 . 16001 1 860 . 1 1 69 69 ARG HD3 H 1 3.193 0.035 . 2 . . . . 69 ARG HD3 . 16001 1 861 . 1 1 69 69 ARG HG2 H 1 1.615 0.035 . 2 . . . . 69 ARG HG2 . 16001 1 862 . 1 1 69 69 ARG HG3 H 1 1.711 0.035 . 2 . . . . 69 ARG HG3 . 16001 1 863 . 1 1 69 69 ARG C C 13 176.568 0.400 . 1 . . . . 69 ARG C . 16001 1 864 . 1 1 69 69 ARG CA C 13 53.692 0.400 . 1 . . . . 69 ARG CA . 16001 1 865 . 1 1 69 69 ARG CB C 13 28.814 0.400 . 1 . . . . 69 ARG CB . 16001 1 866 . 1 1 69 69 ARG CD C 13 42.780 0.400 . 1 . . . . 69 ARG CD . 16001 1 867 . 1 1 69 69 ARG CG C 13 26.833 0.400 . 1 . . . . 69 ARG CG . 16001 1 868 . 1 1 69 69 ARG N N 15 118.034 0.400 . 1 . . . . 69 ARG N . 16001 1 869 . 1 1 70 70 MET H H 1 7.996 0.035 . 1 . . . . 70 MET H . 16001 1 870 . 1 1 70 70 MET HA H 1 4.470 0.035 . 1 . . . . 70 MET HA . 16001 1 871 . 1 1 70 70 MET HB2 H 1 1.729 0.035 . 2 . . . . 70 MET HB2 . 16001 1 872 . 1 1 70 70 MET HB3 H 1 1.957 0.035 . 2 . . . . 70 MET HB3 . 16001 1 873 . 1 1 70 70 MET HE1 H 1 2.085 0.035 . 1 . . . . 70 MET HE1 . 16001 1 874 . 1 1 70 70 MET HE2 H 1 2.085 0.035 . 1 . . . . 70 MET HE1 . 16001 1 875 . 1 1 70 70 MET HE3 H 1 2.085 0.035 . 1 . . . . 70 MET HE1 . 16001 1 876 . 1 1 70 70 MET HG2 H 1 2.559 0.035 . 2 . . . . 70 MET HG2 . 16001 1 877 . 1 1 70 70 MET HG3 H 1 2.587 0.035 . 2 . . . . 70 MET HG3 . 16001 1 878 . 1 1 70 70 MET CA C 13 55.386 0.400 . 1 . . . . 70 MET CA . 16001 1 879 . 1 1 70 70 MET CB C 13 34.080 0.400 . 1 . . . . 70 MET CB . 16001 1 880 . 1 1 70 70 MET CE C 13 16.819 0.400 . 1 . . . . 70 MET CE . 16001 1 881 . 1 1 70 70 MET CG C 13 31.619 0.400 . 1 . . . . 70 MET CG . 16001 1 882 . 1 1 70 70 MET N N 15 122.491 0.400 . 1 . . . . 70 MET N . 16001 1 883 . 1 1 71 71 PRO HA H 1 4.574 0.035 . 1 . . . . 71 PRO HA . 16001 1 884 . 1 1 71 71 PRO HB2 H 1 2.593 0.035 . 2 . . . . 71 PRO HB2 . 16001 1 885 . 1 1 71 71 PRO HB3 H 1 1.967 0.035 . 2 . . . . 71 PRO HB3 . 16001 1 886 . 1 1 71 71 PRO HD2 H 1 4.098 0.035 . 2 . . . . 71 PRO HD2 . 16001 1 887 . 1 1 71 71 PRO HD3 H 1 3.566 0.035 . 2 . . . . 71 PRO HD3 . 16001 1 888 . 1 1 71 71 PRO HG2 H 1 2.144 0.035 . 2 . . . . 71 PRO HG2 . 16001 1 889 . 1 1 71 71 PRO HG3 H 1 2.242 0.035 . 2 . . . . 71 PRO HG3 . 16001 1 890 . 1 1 71 71 PRO C C 13 177.204 0.400 . 1 . . . . 71 PRO C . 16001 1 891 . 1 1 71 71 PRO CA C 13 62.915 0.400 . 1 . . . . 71 PRO CA . 16001 1 892 . 1 1 71 71 PRO CB C 13 32.380 0.400 . 1 . . . . 71 PRO CB . 16001 1 893 . 1 1 71 71 PRO CD C 13 51.073 0.400 . 1 . . . . 71 PRO CD . 16001 1 894 . 1 1 71 71 PRO CG C 13 27.968 0.400 . 1 . . . . 71 PRO CG . 16001 1 895 . 1 1 72 72 ILE H H 1 8.782 0.035 . 1 . . . . 72 ILE H . 16001 1 896 . 1 1 72 72 ILE HA H 1 3.407 0.035 . 1 . . . . 72 ILE HA . 16001 1 897 . 1 1 72 72 ILE HB H 1 1.929 0.035 . 1 . . . . 72 ILE HB . 16001 1 898 . 1 1 72 72 ILE HD11 H 1 0.801 0.035 . 1 . . . . 72 ILE HD1 . 16001 1 899 . 1 1 72 72 ILE HD12 H 1 0.801 0.035 . 1 . . . . 72 ILE HD1 . 16001 1 900 . 1 1 72 72 ILE HD13 H 1 0.801 0.035 . 1 . . . . 72 ILE HD1 . 16001 1 901 . 1 1 72 72 ILE HG12 H 1 1.229 0.035 . 2 . . . . 72 ILE HG12 . 16001 1 902 . 1 1 72 72 ILE HG13 H 1 1.714 0.035 . 2 . . . . 72 ILE HG13 . 16001 1 903 . 1 1 72 72 ILE HG21 H 1 0.981 0.035 . 1 . . . . 72 ILE HG2 . 16001 1 904 . 1 1 72 72 ILE HG22 H 1 0.981 0.035 . 1 . . . . 72 ILE HG2 . 16001 1 905 . 1 1 72 72 ILE HG23 H 1 0.981 0.035 . 1 . . . . 72 ILE HG2 . 16001 1 906 . 1 1 72 72 ILE C C 13 177.760 0.400 . 1 . . . . 72 ILE C . 16001 1 907 . 1 1 72 72 ILE CA C 13 65.627 0.400 . 1 . . . . 72 ILE CA . 16001 1 908 . 1 1 72 72 ILE CB C 13 36.771 0.400 . 1 . . . . 72 ILE CB . 16001 1 909 . 1 1 72 72 ILE CD1 C 13 12.089 0.400 . 1 . . . . 72 ILE CD1 . 16001 1 910 . 1 1 72 72 ILE CG1 C 13 29.298 0.400 . 1 . . . . 72 ILE CG1 . 16001 1 911 . 1 1 72 72 ILE CG2 C 13 18.155 0.400 . 1 . . . . 72 ILE CG2 . 16001 1 912 . 1 1 72 72 ILE N N 15 124.417 0.400 . 1 . . . . 72 ILE N . 16001 1 913 . 1 1 73 73 ALA H H 1 9.109 0.035 . 1 . . . . 73 ALA H . 16001 1 914 . 1 1 73 73 ALA HA H 1 3.974 0.035 . 1 . . . . 73 ALA HA . 16001 1 915 . 1 1 73 73 ALA HB1 H 1 1.501 0.035 . 1 . . . . 73 ALA HB1 . 16001 1 916 . 1 1 73 73 ALA HB2 H 1 1.501 0.035 . 1 . . . . 73 ALA HB1 . 16001 1 917 . 1 1 73 73 ALA HB3 H 1 1.501 0.035 . 1 . . . . 73 ALA HB1 . 16001 1 918 . 1 1 73 73 ALA C C 13 180.248 0.400 . 1 . . . . 73 ALA C . 16001 1 919 . 1 1 73 73 ALA CA C 13 55.232 0.400 . 1 . . . . 73 ALA CA . 16001 1 920 . 1 1 73 73 ALA CB C 13 18.338 0.400 . 1 . . . . 73 ALA CB . 16001 1 921 . 1 1 73 73 ALA N N 15 119.077 0.400 . 1 . . . . 73 ALA N . 16001 1 922 . 1 1 74 74 THR H H 1 7.112 0.035 . 1 . . . . 74 THR H . 16001 1 923 . 1 1 74 74 THR HA H 1 3.875 0.035 . 1 . . . . 74 THR HA . 16001 1 924 . 1 1 74 74 THR HB H 1 4.192 0.035 . 1 . . . . 74 THR HB . 16001 1 925 . 1 1 74 74 THR HG21 H 1 1.367 0.035 . 1 . . . . 74 THR HG2 . 16001 1 926 . 1 1 74 74 THR HG22 H 1 1.367 0.035 . 1 . . . . 74 THR HG2 . 16001 1 927 . 1 1 74 74 THR HG23 H 1 1.367 0.035 . 1 . . . . 74 THR HG2 . 16001 1 928 . 1 1 74 74 THR C C 13 175.761 0.400 . 1 . . . . 74 THR C . 16001 1 929 . 1 1 74 74 THR CA C 13 65.841 0.400 . 1 . . . . 74 THR CA . 16001 1 930 . 1 1 74 74 THR CB C 13 68.248 0.400 . 1 . . . . 74 THR CB . 16001 1 931 . 1 1 74 74 THR CG2 C 13 22.477 0.400 . 1 . . . . 74 THR CG2 . 16001 1 932 . 1 1 74 74 THR N N 15 114.866 0.400 . 1 . . . . 74 THR N . 16001 1 933 . 1 1 75 75 VAL H H 1 8.087 0.035 . 1 . . . . 75 VAL H . 16001 1 934 . 1 1 75 75 VAL HA H 1 3.305 0.035 . 1 . . . . 75 VAL HA . 16001 1 935 . 1 1 75 75 VAL HB H 1 2.271 0.035 . 1 . . . . 75 VAL HB . 16001 1 936 . 1 1 75 75 VAL HG11 H 1 0.897 0.035 . 2 . . . . 75 VAL HG1 . 16001 1 937 . 1 1 75 75 VAL HG12 H 1 0.897 0.035 . 2 . . . . 75 VAL HG1 . 16001 1 938 . 1 1 75 75 VAL HG13 H 1 0.897 0.035 . 2 . . . . 75 VAL HG1 . 16001 1 939 . 1 1 75 75 VAL HG21 H 1 0.848 0.035 . 2 . . . . 75 VAL HG2 . 16001 1 940 . 1 1 75 75 VAL HG22 H 1 0.848 0.035 . 2 . . . . 75 VAL HG2 . 16001 1 941 . 1 1 75 75 VAL HG23 H 1 0.848 0.035 . 2 . . . . 75 VAL HG2 . 16001 1 942 . 1 1 75 75 VAL C C 13 177.048 0.400 . 1 . . . . 75 VAL C . 16001 1 943 . 1 1 75 75 VAL CA C 13 67.681 0.400 . 1 . . . . 75 VAL CA . 16001 1 944 . 1 1 75 75 VAL CB C 13 30.831 0.400 . 1 . . . . 75 VAL CB . 16001 1 945 . 1 1 75 75 VAL CG1 C 13 22.159 0.400 . 1 . . . . 75 VAL CG1 . 16001 1 946 . 1 1 75 75 VAL CG2 C 13 22.542 0.400 . 1 . . . . 75 VAL CG2 . 16001 1 947 . 1 1 75 75 VAL N N 15 123.901 0.400 . 1 . . . . 75 VAL N . 16001 1 948 . 1 1 76 76 GLY H H 1 7.673 0.035 . 1 . . . . 76 GLY H . 16001 1 949 . 1 1 76 76 GLY HA2 H 1 2.235 0.035 . 2 . . . . 76 GLY HA2 . 16001 1 950 . 1 1 76 76 GLY HA3 H 1 3.003 0.035 . 2 . . . . 76 GLY HA3 . 16001 1 951 . 1 1 76 76 GLY C C 13 176.562 0.400 . 1 . . . . 76 GLY C . 16001 1 952 . 1 1 76 76 GLY CA C 13 46.293 0.400 . 1 . . . . 76 GLY CA . 16001 1 953 . 1 1 76 76 GLY N N 15 102.438 0.400 . 1 . . . . 76 GLY N . 16001 1 954 . 1 1 77 77 ARG H H 1 7.760 0.035 . 1 . . . . 77 ARG H . 16001 1 955 . 1 1 77 77 ARG HA H 1 3.982 0.035 . 1 . . . . 77 ARG HA . 16001 1 956 . 1 1 77 77 ARG HB2 H 1 1.903 0.035 . 2 . . . . 77 ARG HB2 . 16001 1 957 . 1 1 77 77 ARG HB3 H 1 1.903 0.035 . 2 . . . . 77 ARG HB3 . 16001 1 958 . 1 1 77 77 ARG HD2 H 1 3.228 0.035 . 2 . . . . 77 ARG HD2 . 16001 1 959 . 1 1 77 77 ARG HD3 H 1 3.283 0.035 . 2 . . . . 77 ARG HD3 . 16001 1 960 . 1 1 77 77 ARG HG2 H 1 1.729 0.035 . 2 . . . . 77 ARG HG2 . 16001 1 961 . 1 1 77 77 ARG HG3 H 1 1.849 0.035 . 2 . . . . 77 ARG HG3 . 16001 1 962 . 1 1 77 77 ARG C C 13 180.332 0.400 . 1 . . . . 77 ARG C . 16001 1 963 . 1 1 77 77 ARG CA C 13 59.550 0.400 . 1 . . . . 77 ARG CA . 16001 1 964 . 1 1 77 77 ARG CB C 13 30.085 0.400 . 1 . . . . 77 ARG CB . 16001 1 965 . 1 1 77 77 ARG CD C 13 43.349 0.400 . 1 . . . . 77 ARG CD . 16001 1 966 . 1 1 77 77 ARG CG C 13 28.020 0.400 . 1 . . . . 77 ARG CG . 16001 1 967 . 1 1 77 77 ARG N N 15 122.228 0.400 . 1 . . . . 77 ARG N . 16001 1 968 . 1 1 78 78 ASN H H 1 8.230 0.035 . 1 . . . . 78 ASN H . 16001 1 969 . 1 1 78 78 ASN HA H 1 4.397 0.035 . 1 . . . . 78 ASN HA . 16001 1 970 . 1 1 78 78 ASN HB2 H 1 2.594 0.035 . 2 . . . . 78 ASN HB2 . 16001 1 971 . 1 1 78 78 ASN HB3 H 1 2.873 0.035 . 2 . . . . 78 ASN HB3 . 16001 1 972 . 1 1 78 78 ASN HD21 H 1 7.144 0.035 . 2 . . . . 78 ASN HD21 . 16001 1 973 . 1 1 78 78 ASN HD22 H 1 6.719 0.035 . 2 . . . . 78 ASN HD22 . 16001 1 974 . 1 1 78 78 ASN C C 13 176.105 0.400 . 1 . . . . 78 ASN C . 16001 1 975 . 1 1 78 78 ASN CA C 13 55.615 0.400 . 1 . . . . 78 ASN CA . 16001 1 976 . 1 1 78 78 ASN CB C 13 38.806 0.400 . 1 . . . . 78 ASN CB . 16001 1 977 . 1 1 78 78 ASN CG C 13 176.430 0.400 . 1 . . . . 78 ASN CG . 16001 1 978 . 1 1 78 78 ASN N N 15 119.139 0.400 . 1 . . . . 78 ASN N . 16001 1 979 . 1 1 78 78 ASN ND2 N 15 110.816 0.400 . 1 . . . . 78 ASN ND2 . 16001 1 980 . 1 1 79 79 VAL H H 1 7.323 0.035 . 1 . . . . 79 VAL H . 16001 1 981 . 1 1 79 79 VAL HA H 1 4.438 0.035 . 1 . . . . 79 VAL HA . 16001 1 982 . 1 1 79 79 VAL HB H 1 2.473 0.035 . 1 . . . . 79 VAL HB . 16001 1 983 . 1 1 79 79 VAL HG11 H 1 1.045 0.035 . 2 . . . . 79 VAL HG1 . 16001 1 984 . 1 1 79 79 VAL HG12 H 1 1.045 0.035 . 2 . . . . 79 VAL HG1 . 16001 1 985 . 1 1 79 79 VAL HG13 H 1 1.045 0.035 . 2 . . . . 79 VAL HG1 . 16001 1 986 . 1 1 79 79 VAL HG21 H 1 0.908 0.035 . 2 . . . . 79 VAL HG2 . 16001 1 987 . 1 1 79 79 VAL HG22 H 1 0.908 0.035 . 2 . . . . 79 VAL HG2 . 16001 1 988 . 1 1 79 79 VAL HG23 H 1 0.908 0.035 . 2 . . . . 79 VAL HG2 . 16001 1 989 . 1 1 79 79 VAL C C 13 174.220 0.400 . 1 . . . . 79 VAL C . 16001 1 990 . 1 1 79 79 VAL CA C 13 59.911 0.400 . 1 . . . . 79 VAL CA . 16001 1 991 . 1 1 79 79 VAL CB C 13 31.400 0.400 . 1 . . . . 79 VAL CB . 16001 1 992 . 1 1 79 79 VAL CG1 C 13 18.776 0.400 . 1 . . . . 79 VAL CG1 . 16001 1 993 . 1 1 79 79 VAL CG2 C 13 20.867 0.400 . 1 . . . . 79 VAL CG2 . 16001 1 994 . 1 1 79 79 VAL N N 15 108.664 0.400 . 1 . . . . 79 VAL N . 16001 1 995 . 1 1 80 80 GLY H H 1 7.286 0.035 . 1 . . . . 80 GLY H . 16001 1 996 . 1 1 80 80 GLY HA2 H 1 3.540 0.035 . 2 . . . . 80 GLY HA2 . 16001 1 997 . 1 1 80 80 GLY HA3 H 1 4.023 0.035 . 2 . . . . 80 GLY HA3 . 16001 1 998 . 1 1 80 80 GLY C C 13 174.383 0.400 . 1 . . . . 80 GLY C . 16001 1 999 . 1 1 80 80 GLY CA C 13 45.739 0.400 . 1 . . . . 80 GLY CA . 16001 1 1000 . 1 1 80 80 GLY N N 15 104.635 0.400 . 1 . . . . 80 GLY N . 16001 1 1001 . 1 1 81 81 PHE H H 1 8.535 0.035 . 1 . . . . 81 PHE H . 16001 1 1002 . 1 1 81 81 PHE HA H 1 4.845 0.035 . 1 . . . . 81 PHE HA . 16001 1 1003 . 1 1 81 81 PHE HB2 H 1 2.588 0.035 . 2 . . . . 81 PHE HB2 . 16001 1 1004 . 1 1 81 81 PHE HB3 H 1 2.943 0.035 . 2 . . . . 81 PHE HB3 . 16001 1 1005 . 1 1 81 81 PHE HD1 H 1 7.094 0.035 . 3 . . . . 81 PHE HD1 . 16001 1 1006 . 1 1 81 81 PHE HD2 H 1 7.094 0.035 . 3 . . . . 81 PHE HD2 . 16001 1 1007 . 1 1 81 81 PHE HE1 H 1 6.841 0.035 . 3 . . . . 81 PHE HE1 . 16001 1 1008 . 1 1 81 81 PHE HE2 H 1 6.841 0.035 . 3 . . . . 81 PHE HE2 . 16001 1 1009 . 1 1 81 81 PHE HZ H 1 6.532 0.035 . 1 . . . . 81 PHE HZ . 16001 1 1010 . 1 1 81 81 PHE C C 13 174.570 0.400 . 1 . . . . 81 PHE C . 16001 1 1011 . 1 1 81 81 PHE CA C 13 56.375 0.400 . 1 . . . . 81 PHE CA . 16001 1 1012 . 1 1 81 81 PHE CB C 13 39.941 0.400 . 1 . . . . 81 PHE CB . 16001 1 1013 . 1 1 81 81 PHE CD1 C 13 131.491 0.400 . 3 . . . . 81 PHE CD1 . 16001 1 1014 . 1 1 81 81 PHE CD2 C 13 131.491 0.400 . 3 . . . . 81 PHE CD2 . 16001 1 1015 . 1 1 81 81 PHE CE1 C 13 131.536 0.400 . 3 . . . . 81 PHE CE1 . 16001 1 1016 . 1 1 81 81 PHE CE2 C 13 131.536 0.400 . 3 . . . . 81 PHE CE2 . 16001 1 1017 . 1 1 81 81 PHE CZ C 13 130.043 0.400 . 1 . . . . 81 PHE CZ . 16001 1 1018 . 1 1 81 81 PHE N N 15 119.772 0.400 . 1 . . . . 81 PHE N . 16001 1 1019 . 1 1 82 82 ASP H H 1 8.564 0.035 . 1 . . . . 82 ASP H . 16001 1 1020 . 1 1 82 82 ASP HA H 1 4.491 0.035 . 1 . . . . 82 ASP HA . 16001 1 1021 . 1 1 82 82 ASP HB2 H 1 2.735 0.035 . 2 . . . . 82 ASP HB2 . 16001 1 1022 . 1 1 82 82 ASP HB3 H 1 2.735 0.035 . 2 . . . . 82 ASP HB3 . 16001 1 1023 . 1 1 82 82 ASP C C 13 175.170 0.400 . 1 . . . . 82 ASP C . 16001 1 1024 . 1 1 82 82 ASP CA C 13 55.195 0.400 . 1 . . . . 82 ASP CA . 16001 1 1025 . 1 1 82 82 ASP CB C 13 41.010 0.400 . 1 . . . . 82 ASP CB . 16001 1 1026 . 1 1 82 82 ASP N N 15 123.028 0.400 . 1 . . . . 82 ASP N . 16001 1 1027 . 1 1 83 83 ASP H H 1 7.789 0.035 . 1 . . . . 83 ASP H . 16001 1 1028 . 1 1 83 83 ASP HA H 1 4.947 0.035 . 1 . . . . 83 ASP HA . 16001 1 1029 . 1 1 83 83 ASP HB2 H 1 2.704 0.035 . 2 . . . . 83 ASP HB2 . 16001 1 1030 . 1 1 83 83 ASP HB3 H 1 3.087 0.035 . 2 . . . . 83 ASP HB3 . 16001 1 1031 . 1 1 83 83 ASP C C 13 176.347 0.400 . 1 . . . . 83 ASP C . 16001 1 1032 . 1 1 83 83 ASP CA C 13 52.690 0.400 . 1 . . . . 83 ASP CA . 16001 1 1033 . 1 1 83 83 ASP CB C 13 43.152 0.400 . 1 . . . . 83 ASP CB . 16001 1 1034 . 1 1 83 83 ASP N N 15 118.576 0.400 . 1 . . . . 83 ASP N . 16001 1 1035 . 1 1 84 84 GLN H H 1 9.104 0.035 . 1 . . . . 84 GLN H . 16001 1 1036 . 1 1 84 84 GLN HA H 1 4.333 0.035 . 1 . . . . 84 GLN HA . 16001 1 1037 . 1 1 84 84 GLN HB2 H 1 2.161 0.035 . 2 . . . . 84 GLN HB2 . 16001 1 1038 . 1 1 84 84 GLN HB3 H 1 2.287 0.035 . 2 . . . . 84 GLN HB3 . 16001 1 1039 . 1 1 84 84 GLN HE21 H 1 7.594 0.035 . 2 . . . . 84 GLN HE21 . 16001 1 1040 . 1 1 84 84 GLN HE22 H 1 6.849 0.035 . 2 . . . . 84 GLN HE22 . 16001 1 1041 . 1 1 84 84 GLN HG2 H 1 2.327 0.035 . 2 . . . . 84 GLN HG2 . 16001 1 1042 . 1 1 84 84 GLN HG3 H 1 2.534 0.035 . 2 . . . . 84 GLN HG3 . 16001 1 1043 . 1 1 84 84 GLN C C 13 177.986 0.400 . 1 . . . . 84 GLN C . 16001 1 1044 . 1 1 84 84 GLN CA C 13 58.909 0.400 . 1 . . . . 84 GLN CA . 16001 1 1045 . 1 1 84 84 GLN CB C 13 28.267 0.400 . 1 . . . . 84 GLN CB . 16001 1 1046 . 1 1 84 84 GLN CD C 13 178.996 0.400 . 1 . . . . 84 GLN CD . 16001 1 1047 . 1 1 84 84 GLN CG C 13 33.215 0.400 . 1 . . . . 84 GLN CG . 16001 1 1048 . 1 1 84 84 GLN N N 15 126.543 0.400 . 1 . . . . 84 GLN N . 16001 1 1049 . 1 1 84 84 GLN NE2 N 15 111.480 0.400 . 1 . . . . 84 GLN NE2 . 16001 1 1050 . 1 1 85 85 LEU H H 1 8.419 0.035 . 1 . . . . 85 LEU H . 16001 1 1051 . 1 1 85 85 LEU HA H 1 4.210 0.035 . 1 . . . . 85 LEU HA . 16001 1 1052 . 1 1 85 85 LEU HB2 H 1 1.703 0.035 . 2 . . . . 85 LEU HB2 . 16001 1 1053 . 1 1 85 85 LEU HB3 H 1 1.988 0.035 . 2 . . . . 85 LEU HB3 . 16001 1 1054 . 1 1 85 85 LEU HD11 H 1 1.013 0.035 . 2 . . . . 85 LEU HD1 . 16001 1 1055 . 1 1 85 85 LEU HD12 H 1 1.013 0.035 . 2 . . . . 85 LEU HD1 . 16001 1 1056 . 1 1 85 85 LEU HD13 H 1 1.013 0.035 . 2 . . . . 85 LEU HD1 . 16001 1 1057 . 1 1 85 85 LEU HD21 H 1 0.945 0.035 . 2 . . . . 85 LEU HD2 . 16001 1 1058 . 1 1 85 85 LEU HD22 H 1 0.945 0.035 . 2 . . . . 85 LEU HD2 . 16001 1 1059 . 1 1 85 85 LEU HD23 H 1 0.945 0.035 . 2 . . . . 85 LEU HD2 . 16001 1 1060 . 1 1 85 85 LEU HG H 1 1.705 0.035 . 1 . . . . 85 LEU HG . 16001 1 1061 . 1 1 85 85 LEU C C 13 179.472 0.400 . 1 . . . . 85 LEU C . 16001 1 1062 . 1 1 85 85 LEU CA C 13 57.958 0.400 . 1 . . . . 85 LEU CA . 16001 1 1063 . 1 1 85 85 LEU CB C 13 40.678 0.400 . 1 . . . . 85 LEU CB . 16001 1 1064 . 1 1 85 85 LEU CD1 C 13 24.515 0.400 . 1 . . . . 85 LEU CD1 . 16001 1 1065 . 1 1 85 85 LEU CD2 C 13 23.654 0.400 . 1 . . . . 85 LEU CD2 . 16001 1 1066 . 1 1 85 85 LEU CG C 13 27.259 0.400 . 1 . . . . 85 LEU CG . 16001 1 1067 . 1 1 85 85 LEU N N 15 123.486 0.400 . 1 . . . . 85 LEU N . 16001 1 1068 . 1 1 86 86 TYR H H 1 8.042 0.035 . 1 . . . . 86 TYR H . 16001 1 1069 . 1 1 86 86 TYR HA H 1 4.288 0.035 . 1 . . . . 86 TYR HA . 16001 1 1070 . 1 1 86 86 TYR HB2 H 1 3.270 0.035 . 2 . . . . 86 TYR HB2 . 16001 1 1071 . 1 1 86 86 TYR HB3 H 1 3.299 0.035 . 2 . . . . 86 TYR HB3 . 16001 1 1072 . 1 1 86 86 TYR HD1 H 1 7.332 0.035 . 3 . . . . 86 TYR HD1 . 16001 1 1073 . 1 1 86 86 TYR HD2 H 1 7.332 0.035 . 3 . . . . 86 TYR HD2 . 16001 1 1074 . 1 1 86 86 TYR HE1 H 1 6.985 0.035 . 3 . . . . 86 TYR HE1 . 16001 1 1075 . 1 1 86 86 TYR HE2 H 1 6.985 0.035 . 3 . . . . 86 TYR HE2 . 16001 1 1076 . 1 1 86 86 TYR C C 13 177.195 0.400 . 1 . . . . 86 TYR C . 16001 1 1077 . 1 1 86 86 TYR CA C 13 60.367 0.400 . 1 . . . . 86 TYR CA . 16001 1 1078 . 1 1 86 86 TYR CB C 13 38.184 0.400 . 1 . . . . 86 TYR CB . 16001 1 1079 . 1 1 86 86 TYR CD1 C 13 132.798 0.400 . 3 . . . . 86 TYR CD1 . 16001 1 1080 . 1 1 86 86 TYR CD2 C 13 132.909 0.400 . 3 . . . . 86 TYR CD2 . 16001 1 1081 . 1 1 86 86 TYR CE1 C 13 118.470 0.400 . 3 . . . . 86 TYR CE1 . 16001 1 1082 . 1 1 86 86 TYR CE2 C 13 118.470 0.400 . 3 . . . . 86 TYR CE2 . 16001 1 1083 . 1 1 86 86 TYR N N 15 122.679 0.400 . 1 . . . . 86 TYR N . 16001 1 1084 . 1 1 87 87 PHE H H 1 8.219 0.035 . 1 . . . . 87 PHE H . 16001 1 1085 . 1 1 87 87 PHE HA H 1 3.261 0.035 . 1 . . . . 87 PHE HA . 16001 1 1086 . 1 1 87 87 PHE HB2 H 1 3.021 0.035 . 2 . . . . 87 PHE HB2 . 16001 1 1087 . 1 1 87 87 PHE HB3 H 1 3.299 0.035 . 2 . . . . 87 PHE HB3 . 16001 1 1088 . 1 1 87 87 PHE HD1 H 1 6.790 0.035 . 3 . . . . 87 PHE HD1 . 16001 1 1089 . 1 1 87 87 PHE HD2 H 1 6.790 0.035 . 3 . . . . 87 PHE HD2 . 16001 1 1090 . 1 1 87 87 PHE HE1 H 1 6.922 0.035 . 3 . . . . 87 PHE HE1 . 16001 1 1091 . 1 1 87 87 PHE HE2 H 1 6.922 0.035 . 3 . . . . 87 PHE HE2 . 16001 1 1092 . 1 1 87 87 PHE HZ H 1 6.633 0.035 . 1 . . . . 87 PHE HZ . 16001 1 1093 . 1 1 87 87 PHE C C 13 175.875 0.400 . 1 . . . . 87 PHE C . 16001 1 1094 . 1 1 87 87 PHE CA C 13 58.536 0.400 . 1 . . . . 87 PHE CA . 16001 1 1095 . 1 1 87 87 PHE CB C 13 38.124 0.400 . 1 . . . . 87 PHE CB . 16001 1 1096 . 1 1 87 87 PHE CD1 C 13 132.331 0.400 . 3 . . . . 87 PHE CD1 . 16001 1 1097 . 1 1 87 87 PHE CD2 C 13 132.433 0.400 . 3 . . . . 87 PHE CD2 . 16001 1 1098 . 1 1 87 87 PHE CE1 C 13 129.618 0.400 . 3 . . . . 87 PHE CE1 . 16001 1 1099 . 1 1 87 87 PHE CE2 C 13 129.618 0.400 . 3 . . . . 87 PHE CE2 . 16001 1 1100 . 1 1 87 87 PHE CZ C 13 128.006 0.400 . 1 . . . . 87 PHE CZ . 16001 1 1101 . 1 1 87 87 PHE N N 15 116.536 0.400 . 1 . . . . 87 PHE N . 16001 1 1102 . 1 1 88 88 SER H H 1 8.082 0.035 . 1 . . . . 88 SER H . 16001 1 1103 . 1 1 88 88 SER HA H 1 3.951 0.035 . 1 . . . . 88 SER HA . 16001 1 1104 . 1 1 88 88 SER HB3 H 1 3.263 0.035 . 2 . . . . 88 SER HB3 . 16001 1 1105 . 1 1 88 88 SER C C 13 175.926 0.400 . 1 . . . . 88 SER C . 16001 1 1106 . 1 1 88 88 SER CA C 13 62.398 0.400 . 1 . . . . 88 SER CA . 16001 1 1107 . 1 1 88 88 SER N N 15 112.937 0.400 . 1 . . . . 88 SER N . 16001 1 1108 . 1 1 89 89 ARG H H 1 7.843 0.035 . 1 . . . . 89 ARG H . 16001 1 1109 . 1 1 89 89 ARG HA H 1 3.975 0.035 . 1 . . . . 89 ARG HA . 16001 1 1110 . 1 1 89 89 ARG HB2 H 1 1.849 0.035 . 2 . . . . 89 ARG HB2 . 16001 1 1111 . 1 1 89 89 ARG HB3 H 1 1.972 0.035 . 2 . . . . 89 ARG HB3 . 16001 1 1112 . 1 1 89 89 ARG HD2 H 1 3.210 0.035 . 2 . . . . 89 ARG HD2 . 16001 1 1113 . 1 1 89 89 ARG HD3 H 1 3.252 0.035 . 2 . . . . 89 ARG HD3 . 16001 1 1114 . 1 1 89 89 ARG HG2 H 1 1.588 0.035 . 2 . . . . 89 ARG HG2 . 16001 1 1115 . 1 1 89 89 ARG HG3 H 1 1.847 0.035 . 2 . . . . 89 ARG HG3 . 16001 1 1116 . 1 1 89 89 ARG C C 13 179.414 0.400 . 1 . . . . 89 ARG C . 16001 1 1117 . 1 1 89 89 ARG CA C 13 59.452 0.400 . 1 . . . . 89 ARG CA . 16001 1 1118 . 1 1 89 89 ARG CB C 13 30.242 0.400 . 1 . . . . 89 ARG CB . 16001 1 1119 . 1 1 89 89 ARG CD C 13 43.755 0.400 . 1 . . . . 89 ARG CD . 16001 1 1120 . 1 1 89 89 ARG CG C 13 27.524 0.400 . 1 . . . . 89 ARG CG . 16001 1 1121 . 1 1 89 89 ARG N N 15 121.621 0.400 . 1 . . . . 89 ARG N . 16001 1 1122 . 1 1 90 90 VAL H H 1 8.235 0.035 . 1 . . . . 90 VAL H . 16001 1 1123 . 1 1 90 90 VAL HA H 1 3.530 0.035 . 1 . . . . 90 VAL HA . 16001 1 1124 . 1 1 90 90 VAL HB H 1 1.641 0.035 . 1 . . . . 90 VAL HB . 16001 1 1125 . 1 1 90 90 VAL HG11 H 1 0.865 0.035 . 2 . . . . 90 VAL HG1 . 16001 1 1126 . 1 1 90 90 VAL HG12 H 1 0.865 0.035 . 2 . . . . 90 VAL HG1 . 16001 1 1127 . 1 1 90 90 VAL HG13 H 1 0.865 0.035 . 2 . . . . 90 VAL HG1 . 16001 1 1128 . 1 1 90 90 VAL HG21 H 1 0.719 0.035 . 2 . . . . 90 VAL HG2 . 16001 1 1129 . 1 1 90 90 VAL HG22 H 1 0.719 0.035 . 2 . . . . 90 VAL HG2 . 16001 1 1130 . 1 1 90 90 VAL HG23 H 1 0.719 0.035 . 2 . . . . 90 VAL HG2 . 16001 1 1131 . 1 1 90 90 VAL C C 13 177.752 0.400 . 1 . . . . 90 VAL C . 16001 1 1132 . 1 1 90 90 VAL CA C 13 66.208 0.400 . 1 . . . . 90 VAL CA . 16001 1 1133 . 1 1 90 90 VAL CB C 13 31.649 0.400 . 1 . . . . 90 VAL CB . 16001 1 1134 . 1 1 90 90 VAL CG1 C 13 21.344 0.400 . 1 . . . . 90 VAL CG1 . 16001 1 1135 . 1 1 90 90 VAL CG2 C 13 22.696 0.400 . 1 . . . . 90 VAL CG2 . 16001 1 1136 . 1 1 90 90 VAL N N 15 122.095 0.400 . 1 . . . . 90 VAL N . 16001 1 1137 . 1 1 91 91 PHE H H 1 8.763 0.035 . 1 . . . . 91 PHE H . 16001 1 1138 . 1 1 91 91 PHE HA H 1 3.584 0.035 . 1 . . . . 91 PHE HA . 16001 1 1139 . 1 1 91 91 PHE HB2 H 1 2.239 0.035 . 2 . . . . 91 PHE HB2 . 16001 1 1140 . 1 1 91 91 PHE HB3 H 1 2.519 0.035 . 2 . . . . 91 PHE HB3 . 16001 1 1141 . 1 1 91 91 PHE C C 13 178.386 0.400 . 1 . . . . 91 PHE C . 16001 1 1142 . 1 1 91 91 PHE CA C 13 62.523 0.400 . 1 . . . . 91 PHE CA . 16001 1 1143 . 1 1 91 91 PHE CB C 13 39.528 0.400 . 1 . . . . 91 PHE CB . 16001 1 1144 . 1 1 91 91 PHE N N 15 121.769 0.400 . 1 . . . . 91 PHE N . 16001 1 1145 . 1 1 92 92 LYS H H 1 8.237 0.035 . 1 . . . . 92 LYS H . 16001 1 1146 . 1 1 92 92 LYS HA H 1 4.217 0.035 . 1 . . . . 92 LYS HA . 16001 1 1147 . 1 1 92 92 LYS HB2 H 1 1.629 0.035 . 2 . . . . 92 LYS HB2 . 16001 1 1148 . 1 1 92 92 LYS HB3 H 1 1.882 0.035 . 2 . . . . 92 LYS HB3 . 16001 1 1149 . 1 1 92 92 LYS HD2 H 1 1.476 0.035 . 2 . . . . 92 LYS HD2 . 16001 1 1150 . 1 1 92 92 LYS HD3 H 1 1.538 0.035 . 2 . . . . 92 LYS HD3 . 16001 1 1151 . 1 1 92 92 LYS HE3 H 1 2.902 0.035 . 2 . . . . 92 LYS HE3 . 16001 1 1152 . 1 1 92 92 LYS HG3 H 1 1.313 0.035 . 2 . . . . 92 LYS HG3 . 16001 1 1153 . 1 1 92 92 LYS C C 13 179.621 0.400 . 1 . . . . 92 LYS C . 16001 1 1154 . 1 1 92 92 LYS CA C 13 58.597 0.400 . 1 . . . . 92 LYS CA . 16001 1 1155 . 1 1 92 92 LYS CB C 13 32.290 0.400 . 1 . . . . 92 LYS CB . 16001 1 1156 . 1 1 92 92 LYS CD C 13 29.217 0.400 . 1 . . . . 92 LYS CD . 16001 1 1157 . 1 1 92 92 LYS CE C 13 42.009 0.400 . 1 . . . . 92 LYS CE . 16001 1 1158 . 1 1 92 92 LYS CG C 13 25.081 0.400 . 1 . . . . 92 LYS CG . 16001 1 1159 . 1 1 92 92 LYS N N 15 121.441 0.400 . 1 . . . . 92 LYS N . 16001 1 1160 . 1 1 93 93 LYS H H 1 8.013 0.035 . 1 . . . . 93 LYS H . 16001 1 1161 . 1 1 93 93 LYS HA H 1 3.956 0.035 . 1 . . . . 93 LYS HA . 16001 1 1162 . 1 1 93 93 LYS HB2 H 1 1.922 0.035 . 2 . . . . 93 LYS HB2 . 16001 1 1163 . 1 1 93 93 LYS HB3 H 1 2.084 0.035 . 2 . . . . 93 LYS HB3 . 16001 1 1164 . 1 1 93 93 LYS HD2 H 1 1.670 0.035 . 2 . . . . 93 LYS HD2 . 16001 1 1165 . 1 1 93 93 LYS HD3 H 1 1.753 0.035 . 2 . . . . 93 LYS HD3 . 16001 1 1166 . 1 1 93 93 LYS HE3 H 1 2.991 0.035 . 2 . . . . 93 LYS HE3 . 16001 1 1167 . 1 1 93 93 LYS HG2 H 1 1.413 0.035 . 2 . . . . 93 LYS HG2 . 16001 1 1168 . 1 1 93 93 LYS HG3 H 1 1.561 0.035 . 2 . . . . 93 LYS HG3 . 16001 1 1169 . 1 1 93 93 LYS C C 13 178.611 0.400 . 1 . . . . 93 LYS C . 16001 1 1170 . 1 1 93 93 LYS CA C 13 59.356 0.400 . 1 . . . . 93 LYS CA . 16001 1 1171 . 1 1 93 93 LYS CB C 13 31.785 0.400 . 1 . . . . 93 LYS CB . 16001 1 1172 . 1 1 93 93 LYS CD C 13 29.081 0.400 . 1 . . . . 93 LYS CD . 16001 1 1173 . 1 1 93 93 LYS CE C 13 41.825 0.400 . 1 . . . . 93 LYS CE . 16001 1 1174 . 1 1 93 93 LYS CG C 13 24.601 0.400 . 1 . . . . 93 LYS CG . 16001 1 1175 . 1 1 93 93 LYS N N 15 122.286 0.400 . 1 . . . . 93 LYS N . 16001 1 1176 . 1 1 94 94 CYS H H 1 7.818 0.035 . 1 . . . . 94 CYS H . 16001 1 1177 . 1 1 94 94 CYS HA H 1 4.224 0.035 . 1 . . . . 94 CYS HA . 16001 1 1178 . 1 1 94 94 CYS HB2 H 1 2.601 0.035 . 2 . . . . 94 CYS HB2 . 16001 1 1179 . 1 1 94 94 CYS HB3 H 1 2.828 0.035 . 2 . . . . 94 CYS HB3 . 16001 1 1180 . 1 1 94 94 CYS C C 13 176.440 0.400 . 1 . . . . 94 CYS C . 16001 1 1181 . 1 1 94 94 CYS CA C 13 62.517 0.400 . 1 . . . . 94 CYS CA . 16001 1 1182 . 1 1 94 94 CYS CB C 13 28.104 0.400 . 1 . . . . 94 CYS CB . 16001 1 1183 . 1 1 94 94 CYS N N 15 113.581 0.400 . 1 . . . . 94 CYS N . 16001 1 1184 . 1 1 95 95 THR H H 1 8.038 0.035 . 1 . . . . 95 THR H . 16001 1 1185 . 1 1 95 95 THR HA H 1 4.397 0.035 . 1 . . . . 95 THR HA . 16001 1 1186 . 1 1 95 95 THR HB H 1 4.038 0.035 . 1 . . . . 95 THR HB . 16001 1 1187 . 1 1 95 95 THR HG21 H 1 0.211 0.035 . 1 . . . . 95 THR HG2 . 16001 1 1188 . 1 1 95 95 THR HG22 H 1 0.211 0.035 . 1 . . . . 95 THR HG2 . 16001 1 1189 . 1 1 95 95 THR HG23 H 1 0.211 0.035 . 1 . . . . 95 THR HG2 . 16001 1 1190 . 1 1 95 95 THR C C 13 176.237 0.400 . 1 . . . . 95 THR C . 16001 1 1191 . 1 1 95 95 THR CA C 13 62.507 0.400 . 1 . . . . 95 THR CA . 16001 1 1192 . 1 1 95 95 THR CB C 13 71.481 0.400 . 1 . . . . 95 THR CB . 16001 1 1193 . 1 1 95 95 THR CG2 C 13 19.202 0.400 . 1 . . . . 95 THR CG2 . 16001 1 1194 . 1 1 95 95 THR N N 15 106.903 0.400 . 1 . . . . 95 THR N . 16001 1 1195 . 1 1 96 96 GLY H H 1 8.526 0.035 . 1 . . . . 96 GLY H . 16001 1 1196 . 1 1 96 96 GLY HA2 H 1 3.724 0.035 . 2 . . . . 96 GLY HA2 . 16001 1 1197 . 1 1 96 96 GLY HA3 H 1 4.374 0.035 . 2 . . . . 96 GLY HA3 . 16001 1 1198 . 1 1 96 96 GLY C C 13 172.550 0.400 . 1 . . . . 96 GLY C . 16001 1 1199 . 1 1 96 96 GLY CA C 13 45.264 0.400 . 1 . . . . 96 GLY CA . 16001 1 1200 . 1 1 96 96 GLY N N 15 112.762 0.400 . 1 . . . . 96 GLY N . 16001 1 1201 . 1 1 97 97 ALA H H 1 8.560 0.035 . 1 . . . . 97 ALA H . 16001 1 1202 . 1 1 97 97 ALA HA H 1 4.841 0.035 . 1 . . . . 97 ALA HA . 16001 1 1203 . 1 1 97 97 ALA HB1 H 1 1.491 0.035 . 1 . . . . 97 ALA HB1 . 16001 1 1204 . 1 1 97 97 ALA HB2 H 1 1.491 0.035 . 1 . . . . 97 ALA HB1 . 16001 1 1205 . 1 1 97 97 ALA HB3 H 1 1.491 0.035 . 1 . . . . 97 ALA HB1 . 16001 1 1206 . 1 1 97 97 ALA C C 13 175.280 0.400 . 1 . . . . 97 ALA C . 16001 1 1207 . 1 1 97 97 ALA CA C 13 50.176 0.400 . 1 . . . . 97 ALA CA . 16001 1 1208 . 1 1 97 97 ALA CB C 13 22.551 0.400 . 1 . . . . 97 ALA CB . 16001 1 1209 . 1 1 97 97 ALA N N 15 125.656 0.400 . 1 . . . . 97 ALA N . 16001 1 1210 . 1 1 98 98 SER H H 1 8.817 0.035 . 1 . . . . 98 SER H . 16001 1 1211 . 1 1 98 98 SER HA H 1 4.656 0.035 . 1 . . . . 98 SER HA . 16001 1 1212 . 1 1 98 98 SER CA C 13 56.612 0.400 . 1 . . . . 98 SER CA . 16001 1 1213 . 1 1 98 98 SER N N 15 114.919 0.400 . 1 . . . . 98 SER N . 16001 1 1214 . 1 1 99 99 PRO HA H 1 3.500 0.035 . 1 . . . . 99 PRO HA . 16001 1 1215 . 1 1 99 99 PRO HB2 H 1 1.536 0.035 . 2 . . . . 99 PRO HB2 . 16001 1 1216 . 1 1 99 99 PRO HB3 H 1 1.842 0.035 . 2 . . . . 99 PRO HB3 . 16001 1 1217 . 1 1 99 99 PRO HD2 H 1 3.624 0.035 . 2 . . . . 99 PRO HD2 . 16001 1 1218 . 1 1 99 99 PRO HD3 H 1 3.991 0.035 . 2 . . . . 99 PRO HD3 . 16001 1 1219 . 1 1 99 99 PRO HG3 H 1 1.499 0.035 . 2 . . . . 99 PRO HG3 . 16001 1 1220 . 1 1 99 99 PRO C C 13 177.585 0.400 . 1 . . . . 99 PRO C . 16001 1 1221 . 1 1 99 99 PRO CA C 13 66.202 0.400 . 1 . . . . 99 PRO CA . 16001 1 1222 . 1 1 99 99 PRO CB C 13 32.030 0.400 . 1 . . . . 99 PRO CB . 16001 1 1223 . 1 1 99 99 PRO CD C 13 49.492 0.400 . 1 . . . . 99 PRO CD . 16001 1 1224 . 1 1 99 99 PRO CG C 13 27.203 0.400 . 1 . . . . 99 PRO CG . 16001 1 1225 . 1 1 100 100 SER H H 1 8.254 0.035 . 1 . . . . 100 SER H . 16001 1 1226 . 1 1 100 100 SER HA H 1 4.029 0.035 . 1 . . . . 100 SER HA . 16001 1 1227 . 1 1 100 100 SER C C 13 177.441 0.400 . 1 . . . . 100 SER C . 16001 1 1228 . 1 1 100 100 SER CA C 13 61.891 0.400 . 1 . . . . 100 SER CA . 16001 1 1229 . 1 1 100 100 SER N N 15 111.230 0.400 . 1 . . . . 100 SER N . 16001 1 1230 . 1 1 101 101 GLU H H 1 7.848 0.035 . 1 . . . . 101 GLU H . 16001 1 1231 . 1 1 101 101 GLU HA H 1 4.021 0.035 . 1 . . . . 101 GLU HA . 16001 1 1232 . 1 1 101 101 GLU HB2 H 1 2.377 0.035 . 2 . . . . 101 GLU HB2 . 16001 1 1233 . 1 1 101 101 GLU HB3 H 1 2.064 0.035 . 2 . . . . 101 GLU HB3 . 16001 1 1234 . 1 1 101 101 GLU HG2 H 1 2.340 0.035 . 2 . . . . 101 GLU HG2 . 16001 1 1235 . 1 1 101 101 GLU HG3 H 1 2.358 0.035 . 2 . . . . 101 GLU HG3 . 16001 1 1236 . 1 1 101 101 GLU C C 13 179.288 0.400 . 1 . . . . 101 GLU C . 16001 1 1237 . 1 1 101 101 GLU CA C 13 58.822 0.400 . 1 . . . . 101 GLU CA . 16001 1 1238 . 1 1 101 101 GLU CB C 13 29.846 0.400 . 1 . . . . 101 GLU CB . 16001 1 1239 . 1 1 101 101 GLU CG C 13 36.590 0.400 . 1 . . . . 101 GLU CG . 16001 1 1240 . 1 1 101 101 GLU N N 15 125.150 0.400 . 1 . . . . 101 GLU N . 16001 1 1241 . 1 1 102 102 PHE H H 1 8.923 0.035 . 1 . . . . 102 PHE H . 16001 1 1242 . 1 1 102 102 PHE HA H 1 4.155 0.035 . 1 . . . . 102 PHE HA . 16001 1 1243 . 1 1 102 102 PHE HB2 H 1 3.264 0.035 . 2 . . . . 102 PHE HB2 . 16001 1 1244 . 1 1 102 102 PHE HB3 H 1 3.301 0.035 . 2 . . . . 102 PHE HB3 . 16001 1 1245 . 1 1 102 102 PHE C C 13 178.343 0.400 . 1 . . . . 102 PHE C . 16001 1 1246 . 1 1 102 102 PHE CA C 13 61.315 0.400 . 1 . . . . 102 PHE CA . 16001 1 1247 . 1 1 102 102 PHE CB C 13 40.083 0.400 . 1 . . . . 102 PHE CB . 16001 1 1248 . 1 1 102 102 PHE N N 15 121.281 0.400 . 1 . . . . 102 PHE N . 16001 1 1249 . 1 1 103 103 ARG H H 1 8.210 0.035 . 1 . . . . 103 ARG H . 16001 1 1250 . 1 1 103 103 ARG HA H 1 3.830 0.035 . 1 . . . . 103 ARG HA . 16001 1 1251 . 1 1 103 103 ARG HB2 H 1 2.000 0.035 . 2 . . . . 103 ARG HB2 . 16001 1 1252 . 1 1 103 103 ARG HB3 H 1 2.000 0.035 . 2 . . . . 103 ARG HB3 . 16001 1 1253 . 1 1 103 103 ARG HD2 H 1 3.146 0.035 . 2 . . . . 103 ARG HD2 . 16001 1 1254 . 1 1 103 103 ARG HD3 H 1 3.431 0.035 . 2 . . . . 103 ARG HD3 . 16001 1 1255 . 1 1 103 103 ARG HG2 H 1 1.752 0.035 . 2 . . . . 103 ARG HG2 . 16001 1 1256 . 1 1 103 103 ARG HG3 H 1 1.845 0.035 . 2 . . . . 103 ARG HG3 . 16001 1 1257 . 1 1 103 103 ARG C C 13 177.602 0.400 . 1 . . . . 103 ARG C . 16001 1 1258 . 1 1 103 103 ARG CA C 13 59.235 0.400 . 1 . . . . 103 ARG CA . 16001 1 1259 . 1 1 103 103 ARG CD C 13 44.247 0.400 . 1 . . . . 103 ARG CD . 16001 1 1260 . 1 1 103 103 ARG CG C 13 26.184 0.400 . 1 . . . . 103 ARG CG . 16001 1 1261 . 1 1 103 103 ARG N N 15 119.223 0.400 . 1 . . . . 103 ARG N . 16001 1 1262 . 1 1 104 104 ALA H H 1 7.905 0.035 . 1 . . . . 104 ALA H . 16001 1 1263 . 1 1 104 104 ALA HA H 1 4.186 0.035 . 1 . . . . 104 ALA HA . 16001 1 1264 . 1 1 104 104 ALA HB1 H 1 1.493 0.035 . 1 . . . . 104 ALA HB1 . 16001 1 1265 . 1 1 104 104 ALA HB2 H 1 1.493 0.035 . 1 . . . . 104 ALA HB1 . 16001 1 1266 . 1 1 104 104 ALA HB3 H 1 1.493 0.035 . 1 . . . . 104 ALA HB1 . 16001 1 1267 . 1 1 104 104 ALA C C 13 179.126 0.400 . 1 . . . . 104 ALA C . 16001 1 1268 . 1 1 104 104 ALA CA C 13 54.188 0.400 . 1 . . . . 104 ALA CA . 16001 1 1269 . 1 1 104 104 ALA CB C 13 18.254 0.400 . 1 . . . . 104 ALA CB . 16001 1 1270 . 1 1 104 104 ALA N N 15 120.546 0.400 . 1 . . . . 104 ALA N . 16001 1 1271 . 1 1 105 105 GLY H H 1 7.676 0.035 . 1 . . . . 105 GLY H . 16001 1 1272 . 1 1 105 105 GLY HA2 H 1 3.849 0.035 . 2 . . . . 105 GLY HA2 . 16001 1 1273 . 1 1 105 105 GLY HA3 H 1 4.052 0.035 . 2 . . . . 105 GLY HA3 . 16001 1 1274 . 1 1 105 105 GLY C C 13 174.515 0.400 . 1 . . . . 105 GLY C . 16001 1 1275 . 1 1 105 105 GLY CA C 13 45.317 0.400 . 1 . . . . 105 GLY CA . 16001 1 1276 . 1 1 105 105 GLY N N 15 104.677 0.400 . 1 . . . . 105 GLY N . 16001 1 1277 . 1 1 106 106 CYS H H 1 7.599 0.035 . 1 . . . . 106 CYS H . 16001 1 1278 . 1 1 106 106 CYS HA H 1 4.447 0.035 . 1 . . . . 106 CYS HA . 16001 1 1279 . 1 1 106 106 CYS HB2 H 1 2.908 0.035 . 2 . . . . 106 CYS HB2 . 16001 1 1280 . 1 1 106 106 CYS HB3 H 1 2.935 0.035 . 2 . . . . 106 CYS HB3 . 16001 1 1281 . 1 1 106 106 CYS C C 13 173.823 0.400 . 1 . . . . 106 CYS C . 16001 1 1282 . 1 1 106 106 CYS CA C 13 59.123 0.400 . 1 . . . . 106 CYS CA . 16001 1 1283 . 1 1 106 106 CYS CB C 13 28.004 0.400 . 1 . . . . 106 CYS CB . 16001 1 1284 . 1 1 106 106 CYS N N 15 118.321 0.400 . 1 . . . . 106 CYS N . 16001 1 1285 . 1 1 107 107 GLU H H 1 7.740 0.035 . 1 . . . . 107 GLU H . 16001 1 1286 . 1 1 107 107 GLU HA H 1 4.110 0.035 . 1 . . . . 107 GLU HA . 16001 1 1287 . 1 1 107 107 GLU HB2 H 1 1.931 0.035 . 2 . . . . 107 GLU HB2 . 16001 1 1288 . 1 1 107 107 GLU HB3 H 1 2.057 0.035 . 2 . . . . 107 GLU HB3 . 16001 1 1289 . 1 1 107 107 GLU HG2 H 1 2.261 0.035 . 2 . . . . 107 GLU HG2 . 16001 1 1290 . 1 1 107 107 GLU HG3 H 1 2.313 0.035 . 2 . . . . 107 GLU HG3 . 16001 1 1291 . 1 1 107 107 GLU CA C 13 57.989 0.400 . 1 . . . . 107 GLU CA . 16001 1 1292 . 1 1 107 107 GLU CB C 13 30.733 0.400 . 1 . . . . 107 GLU CB . 16001 1 1293 . 1 1 107 107 GLU CG C 13 36.177 0.400 . 1 . . . . 107 GLU CG . 16001 1 1294 . 1 1 107 107 GLU N N 15 126.982 0.400 . 1 . . . . 107 GLU N . 16001 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 16001 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $AraC-DBD-1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-15N-SEPARATED NOESY' _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; 1 7.737 7.573 127.021 1 U 2.229e+05 0.00e+00 - 0 1170 1162 1169 0 2 7.738 4.446 127.026 1 U 1.205e+05 0.00e+00 - 0 1170 1164 1169 0 3 7.738 2.913 127.041 1 U 5.636e+04 0.00e+00 - 0 1170 1167 1169 0 4 7.739 2.047 127.016 1 U 3.812e+04 0.00e+00 - 0 1170 1174 1169 0 5 7.736 4.079 127.012 1 U 5.985e+04 0.00e+00 - 0 1170 1172 1169 0 6 7.734 2.273 127.021 1 U 3.509e+04 0.00e+00 - 0 1170 1178 1169 0 8 7.746 4.115 126.997 1 U 5.353e+04 0.00e+00 - 0 1170 1172 1169 0 9 7.736 1.924 127.002 1 U 1.155e+05 0.00e+00 - 0 1170 1175 1169 0 10 7.575 3.898 126.915 1 U 2.616e+04 0.00e+00 - 0 0 0 0 0 11 7.575 7.247 126.855 1 U 5.681e+04 0.00e+00 - 0 238 227 237 0 12 7.576 4.754 126.870 1 U 1.738e+05 0.00e+00 - 0 0 0 0 0 13 7.575 4.562 126.865 1 U 1.076e+05 0.00e+00 - 0 238 240 237 0 14 7.575 4.396 126.870 1 U 5.445e+05 0.00e+00 - 0 238 222 237 0 15 7.576 3.074 126.880 1 U 2.822e+04 0.00e+00 - 0 238 224 237 0 16 7.575 2.707 126.865 1 U 8.561e+04 0.00e+00 - 0 238 242 237 0 17 9.108 2.711 126.607 1 U 2.232e+04 0.00e+00 - 0 934 931 933 0 18 9.107 8.405 126.567 1 U 6.981e+04 0.00e+00 - 0 934 949 933 0 19 9.107 4.947 126.547 1 U 4.508e+05 0.00e+00 - 0 934 928 933 0 20 9.107 4.325 126.532 1 U 8.587e+04 0.00e+00 - 0 934 936 933 0 21 9.106 2.531 126.547 1 U 5.109e+04 0.00e+00 - 0 934 941 933 0 22 9.107 2.281 126.537 1 U 1.124e+05 0.00e+00 - 0 934 938 933 0 23 9.107 2.161 126.534 1 U 1.136e+05 0.00e+00 - 0 0 0 0 0 24 8.979 2.799 126.173 1 U 1.898e+04 0.00e+00 - 0 13 17 12 0 25 8.560 4.838 125.663 1 U 1.041e+05 0.00e+00 - 0 1090 1092 1089 0 26 8.561 4.372 125.663 1 U 4.937e+04 0.00e+00 - 0 1090 1086 1089 0 27 8.562 4.034 125.653 1 U 4.215e+04 0.00e+00 - 0 1090 1079 1089 0 28 8.558 3.722 125.643 1 U 3.290e+04 0.00e+00 - 0 1090 1087 1089 0 29 8.560 2.365 125.637 1 U 1.445e+05 0.00e+00 - 0 0 0 0 0 30 8.560 1.466 125.653 1 U 1.681e+05 0.00e+00 - 0 1090 1094 1089 0 31 8.560 8.039 125.623 1 U 3.231e+04 0.00e+00 - 0 1090 1075 1089 0 32 8.560 4.222 125.623 1 U 9.714e+04 0.00e+00 - 0 0 0 0 0 33 8.562 0.204 125.588 1 U 2.156e+04 0.00e+00 - 0 1090 1081 1089 0 34 7.853 8.913 125.156 1 U 1.307e+05 0.00e+00 - 0 1117 1128 1116 0 35 7.852 4.400 125.123 1 U 2.192e+04 0.00e+00 - 0 0 0 0 0 36 7.853 4.027 125.148 1 U 1.376e+05 0.00e+00 - 0 1117 1119 1116 0 37 7.853 2.351 125.153 1 U 3.069e+05 0.00e+00 - 0 1117 1121 1116 0 38 7.851 8.239 125.148 1 U 1.300e+05 0.00e+00 - 0 1117 1112 1116 0 39 7.851 3.851 125.158 1 U 9.186e+04 0.00e+00 - 0 0 0 0 0 40 7.851 3.252 125.158 1 U 1.538e+04 0.00e+00 - 0 1117 1133 1116 0 41 7.851 2.070 125.148 1 U 8.034e+04 0.00e+00 - 0 1117 1122 1116 0 42 7.850 1.485 125.123 1 U 2.936e+04 0.00e+00 - 0 0 0 0 0 43 8.916 4.064 124.962 1 U 1.293e+05 0.00e+00 - 0 566 568 565 0 44 8.915 3.715 124.956 1 U 9.127e+04 0.00e+00 - 0 566 570 565 0 45 8.916 3.488 124.967 1 U 1.104e+05 0.00e+00 - 0 566 571 565 0 46 8.916 1.769 124.992 1 U 1.679e+04 0.00e+00 - 0 0 0 0 0 47 8.919 1.438 124.962 1 U 1.629e+04 0.00e+00 - 0 566 520 565 0 48 8.914 8.532 124.951 1 U 6.408e+04 0.00e+00 - 0 566 586 565 0 49 8.914 8.076 124.951 1 U 1.117e+05 0.00e+00 - 0 566 560 565 0 50 8.911 6.799 124.977 1 U 1.827e+04 0.00e+00 - 0 0 0 0 0 51 8.914 3.081 124.944 1 U 1.993e+04 0.00e+00 - 0 566 537 565 0 52 8.914 1.026 124.941 1 U 3.104e+04 0.00e+00 - 0 566 524 565 0 53 8.725 8.532 124.820 1 U 1.183e+05 0.00e+00 - 0 246 260 245 0 54 8.724 4.563 124.815 1 U 3.784e+05 0.00e+00 - 0 246 240 245 0 55 8.725 3.557 124.804 1 U 8.394e+04 0.00e+00 - 0 246 248 245 0 56 8.725 2.627 124.820 1 U 5.123e+04 0.00e+00 - 0 246 243 245 0 57 8.724 1.852 124.820 1 U 2.049e+05 0.00e+00 - 0 246 250 245 0 58 8.726 1.490 124.810 1 U 4.249e+04 0.00e+00 - 0 246 252 245 0 59 8.724 0.945 124.815 1 U 1.527e+05 0.00e+00 - 0 246 257 245 0 60 8.784 9.097 124.421 1 U 6.808e+04 0.00e+00 - 0 810 824 809 0 61 8.783 4.583 124.421 1 U 2.861e+05 0.00e+00 - 0 810 798 809 0 62 8.784 3.405 124.413 1 U 9.153e+04 0.00e+00 - 0 810 812 809 0 63 8.784 2.582 124.413 1 U 3.440e+04 0.00e+00 - 0 810 800 809 0 64 8.783 1.929 124.416 1 U 2.167e+05 0.00e+00 - 0 810 814 809 0 65 8.783 1.703 124.416 1 U 1.211e+05 0.00e+00 - 0 810 816 809 0 66 8.783 1.217 124.411 1 U 1.004e+05 0.00e+00 - 0 810 817 809 0 67 8.783 0.960 124.426 1 U 4.006e+04 0.00e+00 - 0 810 821 809 0 68 8.781 0.796 124.406 1 U 4.610e+04 0.00e+00 - 0 810 819 809 0 69 7.873 8.575 124.307 1 U 1.522e+05 0.00e+00 - 0 373 387 372 0 70 7.873 8.331 124.300 1 U 8.266e+04 0.00e+00 - 0 373 366 372 0 71 7.874 4.241 124.305 1 U 1.622e+05 0.00e+00 - 0 373 375 372 0 72 7.874 3.909 124.290 1 U 9.860e+04 0.00e+00 - 0 0 0 0 0 73 7.873 1.979 124.300 1 U 3.286e+05 0.00e+00 - 0 373 377 372 0 74 7.873 1.783 124.300 1 U 6.433e+04 0.00e+00 - 0 0 0 0 0 75 9.171 4.457 124.148 1 U 4.827e+04 0.00e+00 - 0 21 23 20 0 76 9.171 2.885 124.189 1 U 4.724e+04 0.00e+00 - 0 21 25 20 0 77 8.548 7.832 123.948 1 U 1.133e+05 0.00e+00 - 0 260 267 259 0 78 8.549 3.931 123.936 1 U 1.483e+05 0.00e+00 - 0 260 262 259 0 79 8.549 1.434 123.946 1 U 3.620e+05 0.00e+00 - 0 260 264 259 0 80 8.549 0.946 123.946 1 U 1.198e+05 0.00e+00 - 0 260 257 259 0 81 8.549 8.695 123.941 1 U 1.147e+05 0.00e+00 - 0 260 246 259 0 82 8.548 3.556 123.952 1 U 3.486e+04 0.00e+00 - 0 260 248 259 0 83 8.092 2.568 123.951 1 U 2.845e+04 0.00e+00 - 0 0 0 0 0 84 8.090 1.938 123.951 1 U 2.217e+04 0.00e+00 - 0 840 790 839 0 85 8.550 7.088 123.927 1 U 1.404e+04 0.00e+00 - 0 260 274 259 0 86 8.548 4.560 123.914 1 U 3.790e+04 0.00e+00 - 0 260 240 259 0 87 8.549 1.851 123.927 1 U 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1.145e+05 0.00e+00 - 0 0 0 0 0 1707 4.029 1.728 26.310 0 U -1.386e+04 0.00e+00 - 0 0 0 0 0 1708 3.829 1.842 26.181 0 U -1.912e+04 0.00e+00 - 0 0 0 0 0 1709 4.189 1.902 26.439 0 U -2.595e+04 0.00e+00 - 0 0 0 0 0 1710 3.284 3.043 25.537 0 U -3.381e+04 0.00e+00 - 0 0 0 0 0 1711 4.243 1.781 25.537 0 U -4.690e+03 0.00e+00 - 0 0 0 0 0 1712 -0.176 0.436 25.022 0 U 2.581e+04 0.00e+00 - 0 0 0 0 0 1713 -0.176 0.511 25.022 0 U 2.914e+04 0.00e+00 - 0 0 0 0 0 1714 0.865 4.100 25.022 0 U 1.517e+04 0.00e+00 - 0 0 0 0 0 1715 0.797 4.100 24.764 0 U 1.178e+04 0.00e+00 - 0 0 0 0 0 1716 1.559 1.706 24.506 0 U 3.268e+04 0.00e+00 - 0 0 0 0 0 1717 1.408 1.706 24.635 0 U 2.149e+04 0.00e+00 - 0 0 0 0 0 1718 1.561 1.928 24.635 0 U 1.601e+04 0.00e+00 - 0 0 0 0 0 1719 1.561 2.068 24.635 0 U 1.183e+04 0.00e+00 - 0 0 0 0 0 1720 4.340 2.373 24.377 0 U -2.991e+03 0.00e+00 - 0 0 0 0 0 1721 0.704 1.020 21.414 0 U 5.362e+04 0.00e+00 - 0 0 0 0 0 1722 0.704 1.138 21.414 0 U 1.826e+04 0.00e+00 - 0 0 0 0 0 1723 0.907 2.143 20.899 0 U 1.974e+04 0.00e+00 - 0 0 0 0 0 1724 0.907 2.262 20.899 0 U 1.791e+04 0.00e+00 - 0 0 0 0 0 1725 0.909 2.591 20.899 0 U 1.104e+04 0.00e+00 - 0 0 0 0 0 1726 0.903 1.935 20.899 0 U 9.537e+03 0.00e+00 - 0 0 0 0 0 1727 4.440 1.698 20.641 0 U -1.004e+04 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 H . 12800 . . . 16001 2 2 H 1 H . 8699 . . . 16001 2 3 C 13 'C aliphatic' . 6633 . . . 16001 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 16001 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $AraC-DBD-2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name 3D_13C-SEPARATED_ARO_NOESY _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; 1 8.696 1.043 137.704 1 U 1.245e+04 0.00e+00 - 0 316 325 315 0 2 8.694 6.624 137.644 1 U 5.923e+04 0.00e+00 - 0 0 0 0 0 3 8.694 6.470 137.497 1 U 2.786e+04 0.00e+00 - 0 0 0 0 0 4 8.690 4.459 137.634 1 U 1.319e+04 0.00e+00 - 0 0 0 0 0 5 8.698 4.223 137.674 1 U 1.314e+04 0.00e+00 - 0 0 0 0 0 6 8.455 7.209 136.866 1 U 1.602e+04 0.00e+00 - 0 415 413 414 0 7 8.460 3.386 136.957 1 U 2.735e+04 0.00e+00 - 0 0 0 0 0 8 8.458 2.409 136.942 1 U 2.813e+04 0.00e+00 - 0 0 0 0 0 9 8.458 2.104 136.942 1 U 2.201e+04 0.00e+00 - 0 0 0 0 0 10 8.427 6.647 135.447 1 U 5.105e+04 0.00e+00 - 0 0 0 0 0 11 8.424 2.603 135.434 1 U 2.372e+04 0.00e+00 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7.087 3.463 131.387 1 U 9.434e+04 0.00e+00 - 0 439 436 438 0 60 7.089 3.079 131.397 1 U 9.486e+04 0.00e+00 - 0 439 437 438 0 61 7.083 1.485 131.432 1 U 5.449e+04 0.00e+00 - 0 439 423 438 0 62 7.088 0.943 131.361 1 U 6.853e+04 0.00e+00 - 0 439 398 438 0 63 7.083 0.769 131.437 1 U 7.445e+04 0.00e+00 - 0 439 53 438 0 64 7.086 0.183 131.367 1 U 4.698e+04 0.00e+00 - 0 439 543 438 0 65 7.087 -0.176 131.422 1 U 2.822e+04 0.00e+00 - 0 439 502 438 0 66 7.075 4.647 131.334 1 U 2.166e+04 0.00e+00 - 0 0 0 0 0 67 7.075 2.516 131.399 1 U 3.559e+04 0.00e+00 - 0 0 0 0 0 68 7.072 2.237 131.412 1 U 3.954e+04 0.00e+00 - 0 907 854 906 0 69 6.827 7.065 131.397 1 U 5.010e+05 0.00e+00 - 0 441 439 440 0 70 6.829 4.028 131.387 1 U 3.700e+04 0.00e+00 - 0 909 896 908 0 71 6.824 3.737 131.422 1 U 5.348e+04 0.00e+00 - 0 441 434 440 0 72 6.827 3.477 131.397 1 U 7.726e+04 0.00e+00 - 0 441 436 440 0 73 6.826 3.081 131.422 1 U 5.430e+04 0.00e+00 - 0 441 437 440 0 74 6.826 1.491 131.432 1 U 4.986e+04 0.00e+00 - 0 441 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572 0 122 7.356 1.060 126.912 1 U 1.082e+05 0.00e+00 - 0 573 522 572 0 123 7.229 2.977 124.534 1 U 2.999e+04 0.00e+00 - 0 579 94 578 0 124 7.220 7.451 124.489 1 U 1.635e+05 0.00e+00 - 0 579 577 578 0 125 7.220 7.032 124.448 1 U 7.144e+04 0.00e+00 - 0 579 581 578 0 126 7.218 3.766 124.539 1 U 2.494e+04 0.00e+00 - 0 579 92 578 0 127 7.216 2.766 124.473 1 U 3.604e+04 0.00e+00 - 0 579 95 578 0 128 7.223 1.106 124.489 1 U 2.558e+04 0.00e+00 - 0 579 140 578 0 129 7.226 1.534 124.418 1 U 1.966e+04 0.00e+00 - 0 579 625 578 0 130 7.040 2.433 121.363 1 U 5.148e+04 0.00e+00 - 0 581 133 580 0 131 7.043 3.755 121.275 1 U 2.709e+04 0.00e+00 - 0 581 92 580 0 132 7.040 1.097 121.246 1 U 6.899e+04 0.00e+00 - 0 581 140 580 0 133 6.706 2.332 120.125 1 U 4.030e+04 0.00e+00 - 0 166 156 165 0 134 7.216 8.439 119.969 1 U 1.276e+04 0.00e+00 - 0 413 415 412 0 135 6.703 4.333 120.034 1 U 3.636e+04 0.00e+00 - 0 166 115 165 0 136 6.705 3.697 120.060 1 U 4.236e+04 0.00e+00 - 0 166 163 165 0 137 6.706 2.583 120.060 1 U 5.917e+04 0.00e+00 - 0 166 155 165 0 138 6.700 8.423 120.009 1 U 1.367e+04 0.00e+00 - 0 166 168 165 0 139 6.699 4.662 120.045 1 U 2.172e+04 0.00e+00 - 0 166 161 165 0 140 7.219 4.431 119.792 1 U 2.693e+04 0.00e+00 - 0 413 408 412 0 141 7.223 4.062 119.680 1 U 3.949e+04 0.00e+00 - 0 413 420 412 0 142 7.223 3.383 119.812 1 U 9.170e+04 0.00e+00 - 0 413 410 412 0 143 7.223 1.760 119.762 1 U 3.645e+04 0.00e+00 - 0 413 425 412 0 144 7.409 2.425 119.499 1 U 1.952e+04 0.00e+00 - 0 0 0 0 0 145 7.221 0.876 119.585 1 U 7.044e+04 0.00e+00 - 0 413 427 412 0 146 7.411 7.026 119.444 1 U 5.225e+04 0.00e+00 - 0 583 581 582 0 147 7.408 3.738 119.398 1 U 3.789e+04 0.00e+00 - 0 583 570 582 0 148 7.407 1.071 119.410 1 U 7.672e+04 0.00e+00 - 0 583 522 582 0 149 7.406 3.565 119.388 1 U 4.005e+04 0.00e+00 - 0 583 588 582 0 150 7.220 3.383 119.403 1 U 6.890e+04 0.00e+00 - 0 413 410 412 0 151 6.657 8.691 119.120 1 U 9.915e+03 0.00e+00 - 0 314 316 313 0 152 6.643 2.422 119.110 1 U 4.315e+04 0.00e+00 - 0 314 80 313 0 153 6.643 1.036 119.151 1 U 1.825e+05 0.00e+00 - 0 314 325 313 0 154 6.645 4.473 119.030 1 U 2.172e+04 0.00e+00 - 0 314 321 313 0 155 6.639 4.050 118.974 1 U 3.577e+04 0.00e+00 - 0 314 85 313 0 156 6.646 3.109 119.024 1 U 5.285e+04 0.00e+00 - 0 314 311 313 0 157 6.644 2.877 119.024 1 U 4.608e+04 0.00e+00 - 0 0 0 0 0 158 6.643 2.431 118.863 1 U 4.476e+04 0.00e+00 - 0 314 80 313 0 159 6.648 2.051 118.893 1 U 2.115e+04 0.00e+00 - 0 314 77 313 0 160 6.630 1.647 118.979 1 U 1.627e+04 0.00e+00 - 0 314 87 313 0 161 6.644 3.199 118.807 1 U 4.655e+04 0.00e+00 - 0 0 0 0 0 162 6.644 2.631 118.696 1 U 3.953e+04 0.00e+00 - 0 314 312 313 0 163 6.979 3.253 118.444 1 U 4.416e+04 0.00e+00 - 0 972 968 971 0 164 6.978 7.315 118.388 1 U 1.155e+06 0.00e+00 - 0 972 970 971 0 165 6.976 4.291 118.247 1 U 2.777e+04 0.00e+00 - 0 972 965 971 0 166 6.982 1.625 118.403 1 U 1.695e+04 0.00e+00 - 0 972 1021 971 0 167 6.976 0.861 118.244 1 U 2.869e+04 0.00e+00 - 0 972 1025 971 0 168 6.977 0.711 118.358 1 U 1.019e+05 0.00e+00 - 0 972 1023 971 0 169 6.482 8.408 117.509 1 U 1.470e+04 0.00e+00 - 0 0 0 0 0 170 6.483 2.161 117.464 1 U 2.507e+04 0.00e+00 - 0 122 278 121 0 171 6.475 7.234 117.408 1 U 2.252e+04 0.00e+00 - 0 122 227 121 0 172 6.480 7.083 117.484 1 U 3.117e+04 0.00e+00 - 0 122 229 121 0 173 6.480 6.620 117.459 1 U 4.508e+05 0.00e+00 - 0 122 120 121 0 174 6.476 4.754 117.439 1 U 9.181e+03 0.00e+00 - 0 0 0 0 0 175 6.478 3.914 117.454 1 U 3.427e+04 0.00e+00 - 0 0 0 0 0 176 6.480 3.217 117.484 1 U 8.240e+04 0.00e+00 - 0 122 276 121 0 177 6.480 2.857 117.429 1 U 2.693e+04 0.00e+00 - 0 122 118 121 0 178 6.479 1.137 117.494 1 U 1.055e+05 0.00e+00 - 0 122 280 121 0 179 6.478 3.702 117.343 1 U 1.920e+04 0.00e+00 - 0 122 131 121 0 180 7.468 7.027 115.328 1 U 3.312e+04 0.00e+00 - 0 577 581 576 0 181 7.467 2.762 115.353 1 U 3.863e+04 0.00e+00 - 0 577 95 576 0 182 7.476 1.506 115.242 1 U 2.082e+04 0.00e+00 - 0 577 625 576 0 183 7.468 7.204 115.242 1 U 1.930e+05 0.00e+00 - 0 577 579 576 0 184 7.468 2.981 115.166 1 U 2.401e+04 0.00e+00 - 0 577 94 576 0 185 6.626 6.902 127.795 0 U 9.975e+04 0.00e+00 - 0 0 0 0 0 186 8.690 2.522 137.526 0 U 1.234e+04 0.00e+00 - 0 0 0 0 0 187 8.425 4.322 135.456 0 U 1.932e+04 0.00e+00 - 0 0 0 0 0 188 8.425 8.164 135.456 0 U 1.770e+04 0.00e+00 - 0 0 0 0 0 189 7.334 1.614 132.971 0 U 2.091e+04 0.00e+00 - 0 0 0 0 0 190 7.322 3.978 132.764 0 U 2.619e+04 0.00e+00 - 0 0 0 0 0 191 7.322 1.610 132.971 0 U 2.028e+03 0.00e+00 - 0 0 0 0 0 192 7.311 2.248 132.764 0 U 2.574e+04 0.00e+00 - 0 0 0 0 0 193 7.327 3.527 132.971 0 U 1.609e+04 0.00e+00 - 0 0 0 0 0 194 7.591 0.503 131.729 0 U 2.671e+04 0.00e+00 - 0 0 0 0 0 195 7.217 0.503 131.729 0 U 4.216e+04 0.00e+00 - 0 0 0 0 0 196 7.599 1.470 131.729 0 U 3.236e+04 0.00e+00 - 0 0 0 0 0 197 7.218 1.479 131.729 0 U 5.754e+04 0.00e+00 - 0 0 0 0 0 198 7.591 2.012 131.729 0 U 2.246e+04 0.00e+00 - 0 0 0 0 0 199 7.215 2.012 131.729 0 U 2.859e+04 0.00e+00 - 0 0 0 0 0 200 7.591 2.364 131.729 0 U 2.764e+04 0.00e+00 - 0 0 0 0 0 201 7.220 2.364 131.729 0 U 3.454e+04 0.00e+00 - 0 0 0 0 0 202 7.603 2.608 131.729 0 U 2.185e+04 0.00e+00 - 0 0 0 0 0 203 7.202 2.617 131.729 0 U 1.695e+04 0.00e+00 - 0 0 0 0 0 204 7.599 3.259 131.729 0 U 3.068e+04 0.00e+00 - 0 0 0 0 0 205 7.218 3.268 131.729 0 U 7.126e+04 0.00e+00 - 0 0 0 0 0 206 7.594 3.729 131.729 0 U 2.831e+04 0.00e+00 - 0 0 0 0 0 207 7.212 3.729 131.729 0 U 2.243e+04 0.00e+00 - 0 0 0 0 0 208 7.594 4.181 131.729 0 U 3.731e+04 0.00e+00 - 0 0 0 0 0 209 7.220 4.162 131.729 0 U 5.001e+04 0.00e+00 - 0 0 0 0 0 210 7.597 7.199 131.729 0 U 2.505e+05 0.00e+00 - 0 0 0 0 0 211 7.217 7.587 131.729 0 U 2.934e+05 0.00e+00 - 0 0 0 0 0 212 7.594 6.846 131.729 0 U 1.159e+04 0.00e+00 - 0 0 0 0 0 213 7.210 6.837 131.729 0 U 2.658e+04 0.00e+00 - 0 0 0 0 0 214 7.589 6.024 131.522 0 U 1.634e+04 0.00e+00 - 0 0 0 0 0 215 7.212 6.015 131.522 0 U 1.623e+04 0.00e+00 - 0 0 0 0 0 216 6.827 6.530 131.522 0 U 6.535e+04 0.00e+00 - 0 0 0 0 0 217 6.828 0.512 131.522 0 U 4.679e+04 0.00e+00 - 0 0 0 0 0 218 7.077 0.521 131.522 0 U 3.836e+04 0.00e+00 - 0 0 0 0 0 219 6.827 0.774 131.522 0 U 4.405e+04 0.00e+00 - 0 0 0 0 0 220 6.828 0.954 131.522 0 U 4.752e+04 0.00e+00 - 0 0 0 0 0 221 7.085 1.677 131.522 0 U 4.356e+04 0.00e+00 - 0 0 0 0 0 222 6.820 1.677 131.522 0 U 3.761e+04 0.00e+00 - 0 0 0 0 0 223 6.824 1.795 131.522 0 U 4.626e+04 0.00e+00 - 0 0 0 0 0 224 6.828 3.277 131.522 0 U 4.387e+04 0.00e+00 - 0 0 0 0 0 225 7.072 3.277 131.522 0 U 3.368e+04 0.00e+00 - 0 0 0 0 0 226 7.081 4.018 131.315 0 U 4.204e+04 0.00e+00 - 0 0 0 0 0 227 6.523 6.822 130.072 0 U 9.088e+04 0.00e+00 - 0 0 0 0 0 228 6.525 3.496 130.072 0 U 1.977e+04 0.00e+00 - 0 0 0 0 0 229 6.527 3.743 130.072 0 U 1.475e+04 0.00e+00 - 0 0 0 0 0 230 6.523 1.028 130.072 0 U 2.661e+04 0.00e+00 - 0 0 0 0 0 231 7.491 7.212 130.279 0 U 2.041e+04 0.00e+00 - 0 0 0 0 0 232 7.495 4.211 130.486 0 U 2.201e+04 0.00e+00 - 0 0 0 0 0 233 7.497 1.989 130.279 0 U 1.963e+04 0.00e+00 - 0 0 0 0 0 234 7.503 1.521 130.486 0 U 3.163e+04 0.00e+00 - 0 0 0 0 0 235 6.024 0.483 129.451 0 U 4.795e+04 0.00e+00 - 0 0 0 0 0 236 6.008 0.213 129.451 0 U 2.227e+04 0.00e+00 - 0 0 0 0 0 237 6.034 7.199 129.451 0 U 2.150e+04 0.00e+00 - 0 0 0 0 0 238 6.024 3.282 129.451 0 U 1.670e+04 0.00e+00 - 0 0 0 0 0 239 6.024 3.516 129.451 0 U 1.552e+04 0.00e+00 - 0 0 0 0 0 240 6.029 3.715 129.451 0 U 1.593e+04 0.00e+00 - 0 0 0 0 0 241 7.042 7.204 121.169 0 U 5.880e+04 0.00e+00 - 0 0 0 0 0 242 7.039 7.405 121.169 0 U 5.000e+04 0.00e+00 - 0 0 0 0 0 243 6.480 2.645 117.443 0 U 2.318e+04 0.00e+00 - 0 0 0 0 0 244 6.480 2.466 117.443 0 U 2.431e+04 0.00e+00 - 0 0 0 0 0 245 6.478 4.331 117.443 0 U 1.650e+04 0.00e+00 - 0 0 0 0 0 246 7.365 0.736 129.658 0 U 2.227e+04 0.00e+00 - 0 0 0 0 0 247 7.365 0.844 129.658 0 U 3.477e+04 0.00e+00 - 0 0 0 0 0 248 7.250 0.718 131.108 0 U 5.358e+04 0.00e+00 - 0 0 0 0 0 249 7.250 0.851 131.108 0 U 4.300e+04 0.00e+00 - 0 0 0 0 0 250 7.250 4.864 131.108 0 U 1.178e+04 0.00e+00 - 0 0 0 0 0 251 6.827 2.530 131.315 0 U 1.920e+04 0.00e+00 - 0 0 0 0 0 252 8.458 4.753 136.866 0 U 1.527e+04 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 H . 8012.8 . . . 16001 3 2 H 1 H . 6800 . . . 16001 3 3 C 13 'C aromatic' . 4000 . . . 16001 3 stop_ save_