data_27447 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27447 _Entry.Title ; Backbone and side-chain methyl relaxation rates, methyl order parameters, and stereospecific resonance assignments for Zn(II) AdcR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-12 _Entry.Accession_date 2018-04-12 _Entry.Last_release_date 2018-04-12 _Entry.Original_release_date 2018-04-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Daiana Capdevila . A. . . 27447 2 Katherine Edmonds . A. . . 27447 3 Hongwei Wu . . . . 27447 4 David Giedroc . P. . . 27447 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27447 heteronucl_NOEs 1 27447 heteronucl_T1_relaxation 1 27447 heteronucl_T2_relaxation 4 27447 order_parameters 1 27447 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 529 27447 '15N chemical shifts' 142 27447 '1H chemical shifts' 388 27447 'T1 relaxation values' 142 27447 'T2 relaxation values' 446 27447 'heteronuclear NOE values' 142 27447 'order parameters' 72 27447 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-11-13 2018-04-12 update BMRB 'update entry citation' 27447 1 . . 2018-10-19 2018-04-12 original author 'original release' 27447 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18413 'Backbone and methyl side chain assignments of apo AdcR at pH 6.0' 27447 BMRB 18414 'Backbone and methyl side chain assignments of Zn(II) AdcR at pH 6.0' 27447 BMRB 27448 ; Backbone and side-chain methyl relaxation rates, methyl order parameters, stereospecific resonance assignments, and relaxation rates for apo-AdcR ; 27447 PDB 3TGN 'Crystal Structure of the zinc-dependent MarR Family Transcriptional Regulator AdcR in the Zn(II)-bound State' 27447 PDB 5JLS 'Crystal Structure of Adhesin competence repressor (AdcR) from Streptococcus pyogenes (C-terminally His tagged)' 27447 PDB 5JLU 'Crystal Structure of Adhesin competence repressor (AdcR) from Streptococcus pyogenes' 27447 PDB 5YHX 'Structure of Lactococcus lactis ZitR, wild type' 27447 PDB 5YHY 'Structure of Lactococcus lactis ZitR, C30S mutant' 27447 PDB 5YHZ 'Structure of Lactococcus lactis ZitR, E41A mutant' 27447 PDB 5YI0 'Structure of Lactococcus lactis ZitR, C30AH42A mutant' 27447 PDB 5YI1 'Structure of Lactococcus lactis ZitR, C30AH42A mutant in apo form' 27447 PDB 5YI2 'Structure of Lactococcus lactis ZitR, wild type in complex with DNA' 27447 PDB 5YI3 'Structure of Lactococcus lactis ZitR, C30S mutant in complex with DNA' 27447 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27447 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30328810 _Citation.Full_citation . _Citation.Title ; Tuning site-specific dynamics to drive allosteric activation in a pneumococcal zinc uptake regulator ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLife _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e37268 _Citation.Page_last e37268 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Daiana Capdevila . A. . . 27447 1 2 Fidel Huerta . . . . 27447 1 3 Katherine Edmonds . A. . . 27447 1 4 My Le . T. . . 27447 1 5 Hongwei Wu . . . . 27447 1 6 David Giedroc . P. . . 27447 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27447 _Assembly.ID 1 _Assembly.Name 'Zn(II)-bound AdcR homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 AdcR_chain1 1 $AdcR_chain A . yes native no no . . . 27447 1 2 AdcR_chain2 1 $AdcR_chain B . no native no no . . . 27447 1 3 Zn1 2 $entity_ZN C . no native no no . . . 27447 1 4 Zn2 2 $entity_ZN D . no native no no . . . 27447 1 5 Zn3 2 $entity_ZN E . no native no no . . . 27447 1 6 Zn4 2 $entity_ZN F . no native no no . . . 27447 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3TGN . . X-ray . 'structure of the Zn-bound repressor that is examined in this study' . 27447 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AdcR_chain _Entity.Sf_category entity _Entity.Sf_framecode AdcR_chain _Entity.Entry_ID 27447 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AdcR_chain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRQLAKDINAFLNEVILQAE NQHEILIGHCTSEVALTNTQ EHILMLLSEESLTNSELARR LNVSQAAVTKAIKSLVKEGM LETSKDSKDARVIFYQLTDL ARPIAEEHHHHHEHTLLTYE QVATQFTPNEQKVIQRFLTA LVGEIK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 146 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'zinc sensing transcriptional regulator' 27447 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 . 27447 1 2 . ARG . 27447 1 3 . GLN . 27447 1 4 . LEU . 27447 1 5 . ALA . 27447 1 6 . LYS . 27447 1 7 . ASP . 27447 1 8 . ILE . 27447 1 9 . ASN . 27447 1 10 . ALA . 27447 1 11 . PHE . 27447 1 12 . LEU . 27447 1 13 . ASN . 27447 1 14 . GLU . 27447 1 15 . VAL . 27447 1 16 . ILE . 27447 1 17 . LEU . 27447 1 18 . GLN . 27447 1 19 . ALA . 27447 1 20 . GLU . 27447 1 21 . ASN . 27447 1 22 . GLN . 27447 1 23 . HIS . 27447 1 24 . GLU . 27447 1 25 . ILE . 27447 1 26 . LEU . 27447 1 27 . ILE . 27447 1 28 . GLY . 27447 1 29 . HIS . 27447 1 30 . CYS . 27447 1 31 . THR . 27447 1 32 . SER . 27447 1 33 . GLU . 27447 1 34 . VAL . 27447 1 35 . ALA . 27447 1 36 . LEU . 27447 1 37 . THR . 27447 1 38 . ASN . 27447 1 39 . THR . 27447 1 40 . GLN . 27447 1 41 . GLU . 27447 1 42 . HIS . 27447 1 43 . ILE . 27447 1 44 . LEU . 27447 1 45 . MET . 27447 1 46 . LEU . 27447 1 47 . LEU . 27447 1 48 . SER . 27447 1 49 . GLU . 27447 1 50 . GLU . 27447 1 51 . SER . 27447 1 52 . LEU . 27447 1 53 . THR . 27447 1 54 . ASN . 27447 1 55 . SER . 27447 1 56 . GLU . 27447 1 57 . LEU . 27447 1 58 . ALA . 27447 1 59 . ARG . 27447 1 60 . ARG . 27447 1 61 . LEU . 27447 1 62 . ASN . 27447 1 63 . VAL . 27447 1 64 . SER . 27447 1 65 . GLN . 27447 1 66 . ALA . 27447 1 67 . ALA . 27447 1 68 . VAL . 27447 1 69 . THR . 27447 1 70 . LYS . 27447 1 71 . ALA . 27447 1 72 . ILE . 27447 1 73 . LYS . 27447 1 74 . SER . 27447 1 75 . LEU . 27447 1 76 . VAL . 27447 1 77 . LYS . 27447 1 78 . GLU . 27447 1 79 . GLY . 27447 1 80 . MET . 27447 1 81 . LEU . 27447 1 82 . GLU . 27447 1 83 . THR . 27447 1 84 . SER . 27447 1 85 . LYS . 27447 1 86 . ASP . 27447 1 87 . SER . 27447 1 88 . LYS . 27447 1 89 . ASP . 27447 1 90 . ALA . 27447 1 91 . ARG . 27447 1 92 . VAL . 27447 1 93 . ILE . 27447 1 94 . PHE . 27447 1 95 . TYR . 27447 1 96 . GLN . 27447 1 97 . LEU . 27447 1 98 . THR . 27447 1 99 . ASP . 27447 1 100 . LEU . 27447 1 101 . ALA . 27447 1 102 . ARG . 27447 1 103 . PRO . 27447 1 104 . ILE . 27447 1 105 . ALA . 27447 1 106 . GLU . 27447 1 107 . GLU . 27447 1 108 . HIS . 27447 1 109 . HIS . 27447 1 110 . HIS . 27447 1 111 . HIS . 27447 1 112 . HIS . 27447 1 113 . GLU . 27447 1 114 . HIS . 27447 1 115 . THR . 27447 1 116 . LEU . 27447 1 117 . LEU . 27447 1 118 . THR . 27447 1 119 . TYR . 27447 1 120 . GLU . 27447 1 121 . GLN . 27447 1 122 . VAL . 27447 1 123 . ALA . 27447 1 124 . THR . 27447 1 125 . GLN . 27447 1 126 . PHE . 27447 1 127 . THR . 27447 1 128 . PRO . 27447 1 129 . ASN . 27447 1 130 . GLU . 27447 1 131 . GLN . 27447 1 132 . LYS . 27447 1 133 . VAL . 27447 1 134 . ILE . 27447 1 135 . GLN . 27447 1 136 . ARG . 27447 1 137 . PHE . 27447 1 138 . LEU . 27447 1 139 . THR . 27447 1 140 . ALA . 27447 1 141 . LEU . 27447 1 142 . VAL . 27447 1 143 . GLY . 27447 1 144 . GLU . 27447 1 145 . ILE . 27447 1 146 . LYS . 27447 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 27447 1 . ARG 2 2 27447 1 . GLN 3 3 27447 1 . LEU 4 4 27447 1 . ALA 5 5 27447 1 . LYS 6 6 27447 1 . ASP 7 7 27447 1 . ILE 8 8 27447 1 . ASN 9 9 27447 1 . ALA 10 10 27447 1 . PHE 11 11 27447 1 . LEU 12 12 27447 1 . ASN 13 13 27447 1 . GLU 14 14 27447 1 . VAL 15 15 27447 1 . ILE 16 16 27447 1 . LEU 17 17 27447 1 . GLN 18 18 27447 1 . ALA 19 19 27447 1 . GLU 20 20 27447 1 . ASN 21 21 27447 1 . GLN 22 22 27447 1 . HIS 23 23 27447 1 . GLU 24 24 27447 1 . ILE 25 25 27447 1 . LEU 26 26 27447 1 . ILE 27 27 27447 1 . GLY 28 28 27447 1 . HIS 29 29 27447 1 . CYS 30 30 27447 1 . THR 31 31 27447 1 . SER 32 32 27447 1 . GLU 33 33 27447 1 . VAL 34 34 27447 1 . ALA 35 35 27447 1 . LEU 36 36 27447 1 . THR 37 37 27447 1 . ASN 38 38 27447 1 . THR 39 39 27447 1 . GLN 40 40 27447 1 . GLU 41 41 27447 1 . HIS 42 42 27447 1 . ILE 43 43 27447 1 . LEU 44 44 27447 1 . MET 45 45 27447 1 . LEU 46 46 27447 1 . LEU 47 47 27447 1 . SER 48 48 27447 1 . GLU 49 49 27447 1 . GLU 50 50 27447 1 . SER 51 51 27447 1 . LEU 52 52 27447 1 . THR 53 53 27447 1 . ASN 54 54 27447 1 . SER 55 55 27447 1 . GLU 56 56 27447 1 . LEU 57 57 27447 1 . ALA 58 58 27447 1 . ARG 59 59 27447 1 . ARG 60 60 27447 1 . LEU 61 61 27447 1 . ASN 62 62 27447 1 . VAL 63 63 27447 1 . SER 64 64 27447 1 . GLN 65 65 27447 1 . ALA 66 66 27447 1 . ALA 67 67 27447 1 . VAL 68 68 27447 1 . THR 69 69 27447 1 . LYS 70 70 27447 1 . ALA 71 71 27447 1 . ILE 72 72 27447 1 . LYS 73 73 27447 1 . SER 74 74 27447 1 . LEU 75 75 27447 1 . VAL 76 76 27447 1 . LYS 77 77 27447 1 . GLU 78 78 27447 1 . GLY 79 79 27447 1 . MET 80 80 27447 1 . LEU 81 81 27447 1 . GLU 82 82 27447 1 . THR 83 83 27447 1 . SER 84 84 27447 1 . LYS 85 85 27447 1 . ASP 86 86 27447 1 . SER 87 87 27447 1 . LYS 88 88 27447 1 . ASP 89 89 27447 1 . ALA 90 90 27447 1 . ARG 91 91 27447 1 . VAL 92 92 27447 1 . ILE 93 93 27447 1 . PHE 94 94 27447 1 . TYR 95 95 27447 1 . GLN 96 96 27447 1 . LEU 97 97 27447 1 . THR 98 98 27447 1 . ASP 99 99 27447 1 . LEU 100 100 27447 1 . ALA 101 101 27447 1 . ARG 102 102 27447 1 . PRO 103 103 27447 1 . ILE 104 104 27447 1 . ALA 105 105 27447 1 . GLU 106 106 27447 1 . GLU 107 107 27447 1 . HIS 108 108 27447 1 . HIS 109 109 27447 1 . HIS 110 110 27447 1 . HIS 111 111 27447 1 . HIS 112 112 27447 1 . GLU 113 113 27447 1 . HIS 114 114 27447 1 . THR 115 115 27447 1 . LEU 116 116 27447 1 . LEU 117 117 27447 1 . THR 118 118 27447 1 . TYR 119 119 27447 1 . GLU 120 120 27447 1 . GLN 121 121 27447 1 . VAL 122 122 27447 1 . ALA 123 123 27447 1 . THR 124 124 27447 1 . GLN 125 125 27447 1 . PHE 126 126 27447 1 . THR 127 127 27447 1 . PRO 128 128 27447 1 . ASN 129 129 27447 1 . GLU 130 130 27447 1 . GLN 131 131 27447 1 . LYS 132 132 27447 1 . VAL 133 133 27447 1 . ILE 134 134 27447 1 . GLN 135 135 27447 1 . ARG 136 136 27447 1 . PHE 137 137 27447 1 . LEU 138 138 27447 1 . THR 139 139 27447 1 . ALA 140 140 27447 1 . LEU 141 141 27447 1 . VAL 142 142 27447 1 . GLY 143 143 27447 1 . GLU 144 144 27447 1 . ILE 145 145 27447 1 . LYS 146 146 27447 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 27447 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 27447 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 27447 2 ZN 'Three letter code' 27447 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 27447 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27447 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AdcR_chain . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae D39 . . . . . . . . . . . . 27447 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 27447 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AdcR_chain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET3a . . . 27447 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 27447 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 27447 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 27447 ZN [Zn++] SMILES CACTVS 3.341 27447 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 27447 ZN [Zn+2] SMILES ACDLabs 10.04 27447 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 27447 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27447 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 27447 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27447 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27447 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DCN _Sample.Sf_category sample _Sample.Sf_framecode DCN _Sample.Entry_ID 27447 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AdcR_chain '[U-13C; U-15N; U-2H]' . . 1 $AdcR_chain . . 0.45 0.3 0.6 mM . . . . 27447 1 2 'zinc chloride' 'natural abundance' . . . . . . 0.9 0.6 1.2 mM . . . . 27447 1 3 MES 'natural abundance' . . . . . . 25 . . mM . . . . 27447 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27447 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27447 1 6 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 27447 1 7 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27447 1 stop_ save_ save_ILVAM _Sample.Sf_category sample _Sample.Sf_framecode ILVAM _Sample.Entry_ID 27447 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Protein expressed in 100% D2O using 2H, 12C glucose as carbon source, 15N ammonium chloride as nitrogen source, with added 1H,13C-methyl-labeled alanine and methionine, and alphaketoisovalerate and alphaketobutyrate for labeling ILV methyls. alphaketoisovalerate is CDLM-7317 from Cambridge Isotope Laboratories, with 2H and 12C except at one of the two methyls, which is 1H and 13C. alpha-ketobutyrate is CIL CDLM-7318, with 2H and 12C except at the methyl, which is 1H and 13C. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AdcR_chain '[U-13C; U-15N; U-2H]' . . 1 $AdcR_chain . . 0.45 0.3 0.6 mM . . . . 27447 2 2 'zinc chloride' 'natural abundance' . . . . . . 0.9 0.6 1.2 mM . . . . 27447 2 3 MES '[U-100% 2H]' . . . . . . 25 . . mM . . . . 27447 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27447 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27447 2 6 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 27447 2 7 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27447 2 stop_ save_ save_ILV _Sample.Sf_category sample _Sample.Sf_framecode ILV _Sample.Entry_ID 27447 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Protein expressed in 100% D2O using 2H, 12C glucose as carbon source, 15N ammonium chloride as nitrogen source, with added alphaketoisovalerate and alphaketobutyrate for labeling ILV methyls. alphaketoisovalerate is CDLM-8100 from Cambridge Isotope Laboratories, with 2H everywhere except for one methyl group, and 13C everywhere except for the other methyl group. alpha-ketobutyrate is CIL CDLM-4611, entirely 13C, with 2H everywhere except at the methyl, which is 1H. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AdcR_chain '[U-13C; U-15N; U-2H]' . . 1 $AdcR_chain . . 0.45 0.3 0.6 mM . . . . 27447 3 2 'zinc chloride' 'natural abundance' . . . . . . 0.9 0.6 1.2 mM . . . . 27447 3 3 MES '[U-100% 2H]' . . . . . . 25 . . mM . . . . 27447 3 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27447 3 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27447 3 6 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 27447 3 7 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27447 3 stop_ save_ save_10percent13C _Sample.Sf_category sample _Sample.Sf_framecode 10percent13C _Sample.Entry_ID 27447 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 percent 13C for stereospecific assignments' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AdcR_chain '[U-10% 13C; U-99% 15N]' . . 1 $AdcR_chain . . 0.45 0.3 0.6 mM . . . . 27447 4 2 'zinc chloride' 'natural abundance' . . . . . . 0.9 0.6 1.2 mM . . . . 27447 4 3 MES 'natural abundance' . . . . . . 25 . . mM . . . . 27447 4 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27447 4 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27447 4 6 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 27447 4 7 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27447 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27447 _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 pH 5.5 . pH 27447 1 pressure 1 . atm 27447 1 temperature 273 . K 27447 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27447 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27447 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27447 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27447 _Software.ID 2 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27447 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27447 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27447 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27447 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27447 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27447 _Software.ID 4 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller, Wuethrich' . . 27447 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27447 4 stop_ save_ save_Origin _Software.Sf_category software _Software.Sf_framecode Origin _Software.Entry_ID 27447 _Software.ID 5 _Software.Type . _Software.Name Origin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID OriginLab . . 27447 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27447 5 stop_ save_ save_hmsIST _Software.Sf_category software _Software.Sf_framecode hmsIST _Software.Entry_ID 27447 _Software.ID 6 _Software.Type . _Software.Name hmsIST _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hyberts, Wagner' . . 27447 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27447 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_v800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode v800 _NMR_spectrometer.Entry_ID 27447 _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_v600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode v600 _NMR_spectrometer.Entry_ID 27447 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27447 _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 v800 Varian INOVA . 800 . . . 27447 1 2 v600 Varian INOVA . 600 . . . 27447 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 27447 _Experiment_list.ID 1 _Experiment_list.Details ; Methyl order parameter data recorded using the latest version of the experiments by Tugarinov, Sprangers, Kay (J.Am.Chem.Soc. 129,1743). Slow-timescale methyl dynamics recorded using the latest version of the experiments by Korzhnev, Kay, et al. (J.Am.Chem.Soc. 126, 3964). Methyl sidechain assignment HMCMCGCBCA following Tugarinov & Kay (J Am Chem Soc Vol 125, p.13874, 2003) ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27447 1 2 '3D HNCACB' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27447 1 3 '3D HNCA' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27447 1 4 '3D HNCO' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27447 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 4 $10percent13C isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27447 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $ILV isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 11 '2D 1H-13C CPMG HMQC relaxation dispersion' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 12 '2D 1H-13C order parameter' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 13 '3D HMCMCGCBCA' no . . . . . . . . . . 3 $ILV isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 14 '2D heteronuclear NOE' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27447 1 15 'pseudo 3D TROSY T1' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 2 $v800 . . . . . . . . . . . . . . . . 27447 1 16 'pseudo 3D Trosy Constant Relaxation Time CPMG experiment for NH' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 17 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $ILVAM isotropic . . 1 $sample_conditions_1 . . . 2 $v600 . . . . . . . . . . . . . . . . 27447 1 18 'pseudo 3D TROSY T2' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 2 $v800 . . . . . . . . . . . . . . . . 27447 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 27447 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27447 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27447 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27447 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 27447 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Methyl sidechain assignment HMCMCGCBCA following Tugarinov & Kay (J Am Chem Soc Vol 125, p.13874, 2003).' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27447 1 2 '3D HNCACB' . . . 27447 1 3 '3D HNCA' . . . 27447 1 4 '3D HNCO' . . . 27447 1 5 '3D HN(CO)CA' . . . 27447 1 6 '3D HN(COCA)CB' . . . 27447 1 7 '3D HN(CA)CO' . . . 27447 1 9 '2D 1H-13C HSQC aliphatic' . . . 27447 1 10 '2D 1H-13C HSQC aliphatic' . . . 27447 1 13 '3D HMCMCGCBCA' . . . 27447 1 17 '3D 1H-13C NOESY aliphatic' . . . 27447 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $CARA . . 27447 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.Ambiguity_set_ID _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 HE1 H 1 2.059 0.020 . 1 . . . . . 1 MET HE . 27447 1 2 . 1 1 1 1 MET HE2 H 1 2.059 0.020 . 1 . . . . . 1 MET HE . 27447 1 3 . 1 1 1 1 MET HE3 H 1 2.059 0.020 . 1 . . . . . 1 MET HE . 27447 1 4 . 1 1 1 1 MET CE C 13 16.669 0.3 . 1 . . . . . 1 MET CE . 27447 1 5 . 1 1 2 2 ARG C C 13 177.236 0.3 . 1 . . . . . 2 ARG C . 27447 1 6 . 1 1 2 2 ARG CA C 13 56.213 0.3 . 1 . . . . . 2 ARG CA . 27447 1 7 . 1 1 2 2 ARG CB C 13 28.975 0.3 . 1 . . . . . 2 ARG CB . 27447 1 8 . 1 1 3 3 GLN H H 1 8.816 0.020 . 1 . . . . . 3 GLN H . 27447 1 9 . 1 1 3 3 GLN C C 13 177.701 0.3 . 1 . . . . . 3 GLN C . 27447 1 10 . 1 1 3 3 GLN CA C 13 58.414 0.3 . 1 . . . . . 3 GLN CA . 27447 1 11 . 1 1 3 3 GLN CB C 13 28.087 0.3 . 1 . . . . . 3 GLN CB . 27447 1 12 . 1 1 3 3 GLN N N 15 124.247 0.3 . 1 . . . . . 3 GLN N . 27447 1 13 . 1 1 4 4 LEU H H 1 8.688 0.020 . 1 . . . . . 4 LEU H . 27447 1 14 . 1 1 4 4 LEU HD11 H 1 0.767 0.020 . 1 . . . . . 4 LEU HD1 . 27447 1 15 . 1 1 4 4 LEU HD12 H 1 0.767 0.020 . 1 . . . . . 4 LEU HD1 . 27447 1 16 . 1 1 4 4 LEU HD13 H 1 0.767 0.020 . 1 . . . . . 4 LEU HD1 . 27447 1 17 . 1 1 4 4 LEU HD21 H 1 0.721 0.020 . 1 . . . . . 4 LEU HD2 . 27447 1 18 . 1 1 4 4 LEU HD22 H 1 0.721 0.020 . 1 . . . . . 4 LEU HD2 . 27447 1 19 . 1 1 4 4 LEU HD23 H 1 0.721 0.020 . 1 . . . . . 4 LEU HD2 . 27447 1 20 . 1 1 4 4 LEU C C 13 177.887 0.3 . 1 . . . . . 4 LEU C . 27447 1 21 . 1 1 4 4 LEU CA C 13 57.762 0.3 . 1 . . . . . 4 LEU CA . 27447 1 22 . 1 1 4 4 LEU CB C 13 40.658 0.3 . 1 . . . . . 4 LEU CB . 27447 1 23 . 1 1 4 4 LEU CG C 13 26.961 0.3 . 1 . . . . . 4 LEU CG . 27447 1 24 . 1 1 4 4 LEU CD1 C 13 22.917 0.3 . 1 . . . . . 4 LEU CD1 . 27447 1 25 . 1 1 4 4 LEU CD2 C 13 25.097 0.3 . 1 . . . . . 4 LEU CD2 . 27447 1 26 . 1 1 4 4 LEU N N 15 118.581 0.3 . 1 . . . . . 4 LEU N . 27447 1 27 . 1 1 5 5 ALA H H 1 7.681 0.020 . 1 . . . . . 5 ALA H . 27447 1 28 . 1 1 5 5 ALA HB1 H 1 1.599 0.020 . 1 . . . . . 5 ALA HB . 27447 1 29 . 1 1 5 5 ALA HB2 H 1 1.599 0.020 . 1 . . . . . 5 ALA HB . 27447 1 30 . 1 1 5 5 ALA HB3 H 1 1.599 0.020 . 1 . . . . . 5 ALA HB . 27447 1 31 . 1 1 5 5 ALA C C 13 179.096 0.3 . 1 . . . . . 5 ALA C . 27447 1 32 . 1 1 5 5 ALA CA C 13 56.451 0.3 . 1 . . . . . 5 ALA CA . 27447 1 33 . 1 1 5 5 ALA CB C 13 18.522 0.3 . 1 . . . . . 5 ALA CB . 27447 1 34 . 1 1 5 5 ALA N N 15 118.871 0.3 . 1 . . . . . 5 ALA N . 27447 1 35 . 1 1 6 6 LYS H H 1 7.053 0.020 . 1 . . . . . 6 LYS H . 27447 1 36 . 1 1 6 6 LYS C C 13 179.787 0.3 . 1 . . . . . 6 LYS C . 27447 1 37 . 1 1 6 6 LYS CA C 13 59.800 0.3 . 1 . . . . . 6 LYS CA . 27447 1 38 . 1 1 6 6 LYS CB C 13 31.578 0.3 . 1 . . . . . 6 LYS CB . 27447 1 39 . 1 1 6 6 LYS N N 15 116.113 0.3 . 1 . . . . . 6 LYS N . 27447 1 40 . 1 1 7 7 ASP H H 1 8.387 0.020 . 1 . . . . . 7 ASP H . 27447 1 41 . 1 1 7 7 ASP C C 13 179.681 0.3 . 1 . . . . . 7 ASP C . 27447 1 42 . 1 1 7 7 ASP CA C 13 57.822 0.3 . 1 . . . . . 7 ASP CA . 27447 1 43 . 1 1 7 7 ASP CB C 13 40.393 0.3 . 1 . . . . . 7 ASP CB . 27447 1 44 . 1 1 7 7 ASP N N 15 122.781 0.3 . 1 . . . . . 7 ASP N . 27447 1 45 . 1 1 8 8 ILE H H 1 8.599 0.020 . 1 . . . . . 8 ILE H . 27447 1 46 . 1 1 8 8 ILE HD11 H 1 0.893 0.020 . 1 . . . . . 8 ILE HD1 . 27447 1 47 . 1 1 8 8 ILE HD12 H 1 0.893 0.020 . 1 . . . . . 8 ILE HD1 . 27447 1 48 . 1 1 8 8 ILE HD13 H 1 0.893 0.020 . 1 . . . . . 8 ILE HD1 . 27447 1 49 . 1 1 8 8 ILE C C 13 176.378 0.3 . 1 . . . . . 8 ILE C . 27447 1 50 . 1 1 8 8 ILE CA C 13 66.490 0.3 . 1 . . . . . 8 ILE CA . 27447 1 51 . 1 1 8 8 ILE CB C 13 37.974 0.3 . 1 . . . . . 8 ILE CB . 27447 1 52 . 1 1 8 8 ILE CG1 C 13 30.216 0.3 . 1 . . . . . 8 ILE CG1 . 27447 1 53 . 1 1 8 8 ILE CD1 C 13 14.671 0.3 . 1 . . . . . 8 ILE CD1 . 27447 1 54 . 1 1 8 8 ILE N N 15 122.421 0.3 . 1 . . . . . 8 ILE N . 27447 1 55 . 1 1 9 9 ASN H H 1 7.346 0.020 . 1 . . . . . 9 ASN H . 27447 1 56 . 1 1 9 9 ASN C C 13 176.100 0.3 . 1 . . . . . 9 ASN C . 27447 1 57 . 1 1 9 9 ASN CA C 13 57.729 0.3 . 1 . . . . . 9 ASN CA . 27447 1 58 . 1 1 9 9 ASN CB C 13 40.427 0.3 . 1 . . . . . 9 ASN CB . 27447 1 59 . 1 1 9 9 ASN N N 15 117.328 0.3 . 1 . . . . . 9 ASN N . 27447 1 60 . 1 1 10 10 ALA H H 1 8.147 0.020 . 1 . . . . . 10 ALA H . 27447 1 61 . 1 1 10 10 ALA HB1 H 1 1.563 0.020 . 1 . . . . . 10 ALA HB . 27447 1 62 . 1 1 10 10 ALA HB2 H 1 1.563 0.020 . 1 . . . . . 10 ALA HB . 27447 1 63 . 1 1 10 10 ALA HB3 H 1 1.563 0.020 . 1 . . . . . 10 ALA HB . 27447 1 64 . 1 1 10 10 ALA C C 13 180.106 0.3 . 1 . . . . . 10 ALA C . 27447 1 65 . 1 1 10 10 ALA CA C 13 55.279 0.3 . 1 . . . . . 10 ALA CA . 27447 1 66 . 1 1 10 10 ALA CB C 13 18.226 0.3 . 1 . . . . . 10 ALA CB . 27447 1 67 . 1 1 10 10 ALA N N 15 119.527 0.3 . 1 . . . . . 10 ALA N . 27447 1 68 . 1 1 11 11 PHE H H 1 8.228 0.020 . 1 . . . . . 11 PHE H . 27447 1 69 . 1 1 11 11 PHE C C 13 176.093 0.3 . 1 . . . . . 11 PHE C . 27447 1 70 . 1 1 11 11 PHE CA C 13 61.027 0.3 . 1 . . . . . 11 PHE CA . 27447 1 71 . 1 1 11 11 PHE CB C 13 39.342 0.3 . 1 . . . . . 11 PHE CB . 27447 1 72 . 1 1 11 11 PHE N N 15 120.310 0.3 . 1 . . . . . 11 PHE N . 27447 1 73 . 1 1 12 12 LEU H H 1 8.304 0.020 . 1 . . . . . 12 LEU H . 27447 1 74 . 1 1 12 12 LEU HD11 H 1 0.833 0.020 . 1 . . . . . 12 LEU HD1 . 27447 1 75 . 1 1 12 12 LEU HD12 H 1 0.833 0.020 . 1 . . . . . 12 LEU HD1 . 27447 1 76 . 1 1 12 12 LEU HD13 H 1 0.833 0.020 . 1 . . . . . 12 LEU HD1 . 27447 1 77 . 1 1 12 12 LEU HD21 H 1 0.799 0.020 . 1 . . . . . 12 LEU HD2 . 27447 1 78 . 1 1 12 12 LEU HD22 H 1 0.799 0.020 . 1 . . . . . 12 LEU HD2 . 27447 1 79 . 1 1 12 12 LEU HD23 H 1 0.799 0.020 . 1 . . . . . 12 LEU HD2 . 27447 1 80 . 1 1 12 12 LEU C C 13 178.432 0.3 . 1 . . . . . 12 LEU C . 27447 1 81 . 1 1 12 12 LEU CA C 13 58.115 0.3 . 1 . . . . . 12 LEU CA . 27447 1 82 . 1 1 12 12 LEU CB C 13 40.650 0.3 . 1 . . . . . 12 LEU CB . 27447 1 83 . 1 1 12 12 LEU CG C 13 27.184 0.3 . 1 . . . . . 12 LEU CG . 27447 1 84 . 1 1 12 12 LEU CD1 C 13 26.853 0.3 . 1 . . . . . 12 LEU CD1 . 27447 1 85 . 1 1 12 12 LEU CD2 C 13 23.320 0.3 . 1 . . . . . 12 LEU CD2 . 27447 1 86 . 1 1 12 12 LEU N N 15 118.839 0.3 . 1 . . . . . 12 LEU N . 27447 1 87 . 1 1 13 13 ASN H H 1 7.664 0.020 . 1 . . . . . 13 ASN H . 27447 1 88 . 1 1 13 13 ASN C C 13 177.595 0.3 . 1 . . . . . 13 ASN C . 27447 1 89 . 1 1 13 13 ASN CA C 13 56.210 0.3 . 1 . . . . . 13 ASN CA . 27447 1 90 . 1 1 13 13 ASN CB C 13 37.933 0.3 . 1 . . . . . 13 ASN CB . 27447 1 91 . 1 1 13 13 ASN N N 15 115.111 0.3 . 1 . . . . . 13 ASN N . 27447 1 92 . 1 1 14 14 GLU H H 1 7.768 0.020 . 1 . . . . . 14 GLU H . 27447 1 93 . 1 1 14 14 GLU C C 13 178.591 0.3 . 1 . . . . . 14 GLU C . 27447 1 94 . 1 1 14 14 GLU CA C 13 59.091 0.3 . 1 . . . . . 14 GLU CA . 27447 1 95 . 1 1 14 14 GLU CB C 13 28.543 0.3 . 1 . . . . . 14 GLU CB . 27447 1 96 . 1 1 14 14 GLU N N 15 120.999 0.3 . 1 . . . . . 14 GLU N . 27447 1 97 . 1 1 15 15 VAL H H 1 7.766 0.020 . 1 . . . . . 15 VAL H . 27447 1 98 . 1 1 15 15 VAL HG11 H 1 0.552 0.020 . 1 . . . . . 15 VAL HG1 . 27447 1 99 . 1 1 15 15 VAL HG12 H 1 0.552 0.020 . 1 . . . . . 15 VAL HG1 . 27447 1 100 . 1 1 15 15 VAL HG13 H 1 0.552 0.020 . 1 . . . . . 15 VAL HG1 . 27447 1 101 . 1 1 15 15 VAL HG21 H 1 0.352 0.020 . 1 . . . . . 15 VAL HG2 . 27447 1 102 . 1 1 15 15 VAL HG22 H 1 0.352 0.020 . 1 . . . . . 15 VAL HG2 . 27447 1 103 . 1 1 15 15 VAL HG23 H 1 0.352 0.020 . 1 . . . . . 15 VAL HG2 . 27447 1 104 . 1 1 15 15 VAL C C 13 177.023 0.3 . 1 . . . . . 15 VAL C . 27447 1 105 . 1 1 15 15 VAL CA C 13 66.973 0.3 . 1 . . . . . 15 VAL CA . 27447 1 106 . 1 1 15 15 VAL CB C 13 31.112 0.3 . 1 . . . . . 15 VAL CB . 27447 1 107 . 1 1 15 15 VAL CG1 C 13 21.160 0.3 . 1 . . . . . 15 VAL CG1 . 27447 1 108 . 1 1 15 15 VAL CG2 C 13 22.429 0.3 . 1 . . . . . 15 VAL CG2 . 27447 1 109 . 1 1 15 15 VAL N N 15 119.171 0.3 . 1 . . . . . 15 VAL N . 27447 1 110 . 1 1 16 16 ILE H H 1 7.497 0.020 . 1 . . . . . 16 ILE H . 27447 1 111 . 1 1 16 16 ILE HD11 H 1 0.550 0.020 . 1 . . . . . 16 ILE HD1 . 27447 1 112 . 1 1 16 16 ILE HD12 H 1 0.550 0.020 . 1 . . . . . 16 ILE HD1 . 27447 1 113 . 1 1 16 16 ILE HD13 H 1 0.550 0.020 . 1 . . . . . 16 ILE HD1 . 27447 1 114 . 1 1 16 16 ILE C C 13 178.737 0.3 . 1 . . . . . 16 ILE C . 27447 1 115 . 1 1 16 16 ILE CA C 13 63.969 0.3 . 1 . . . . . 16 ILE CA . 27447 1 116 . 1 1 16 16 ILE CB C 13 36.828 0.3 . 1 . . . . . 16 ILE CB . 27447 1 117 . 1 1 16 16 ILE CG1 C 13 28.659 0.3 . 1 . . . . . 16 ILE CG1 . 27447 1 118 . 1 1 16 16 ILE CD1 C 13 13.072 0.3 . 1 . . . . . 16 ILE CD1 . 27447 1 119 . 1 1 16 16 ILE N N 15 117.056 0.3 . 1 . . . . . 16 ILE N . 27447 1 120 . 1 1 17 17 LEU H H 1 7.666 0.020 . 1 . . . . . 17 LEU H . 27447 1 121 . 1 1 17 17 LEU HD11 H 1 0.874 0.020 . 1 . . . . . 17 LEU HD1 . 27447 1 122 . 1 1 17 17 LEU HD12 H 1 0.874 0.020 . 1 . . . . . 17 LEU HD1 . 27447 1 123 . 1 1 17 17 LEU HD13 H 1 0.874 0.020 . 1 . . . . . 17 LEU HD1 . 27447 1 124 . 1 1 17 17 LEU HD21 H 1 0.831 0.020 . 1 . . . . . 17 LEU HD2 . 27447 1 125 . 1 1 17 17 LEU HD22 H 1 0.831 0.020 . 1 . . . . . 17 LEU HD2 . 27447 1 126 . 1 1 17 17 LEU HD23 H 1 0.831 0.020 . 1 . . . . . 17 LEU HD2 . 27447 1 127 . 1 1 17 17 LEU C C 13 180.172 0.3 . 1 . . . . . 17 LEU C . 27447 1 128 . 1 1 17 17 LEU CA C 13 58.202 0.3 . 1 . . . . . 17 LEU CA . 27447 1 129 . 1 1 17 17 LEU CB C 13 41.358 0.3 . 1 . . . . . 17 LEU CB . 27447 1 130 . 1 1 17 17 LEU CG C 13 26.618 0.3 . 1 . . . . . 17 LEU CG . 27447 1 131 . 1 1 17 17 LEU CD1 C 13 24.434 0.3 . 1 . . . . . 17 LEU CD1 . 27447 1 132 . 1 1 17 17 LEU CD2 C 13 24.007 0.3 . 1 . . . . . 17 LEU CD2 . 27447 1 133 . 1 1 17 17 LEU N N 15 121.080 0.3 . 1 . . . . . 17 LEU N . 27447 1 134 . 1 1 18 18 GLN H H 1 7.857 0.020 . 1 . . . . . 18 GLN H . 27447 1 135 . 1 1 18 18 GLN C C 13 177.382 0.3 . 1 . . . . . 18 GLN C . 27447 1 136 . 1 1 18 18 GLN CA C 13 57.286 0.3 . 1 . . . . . 18 GLN CA . 27447 1 137 . 1 1 18 18 GLN CB C 13 27.605 0.3 . 1 . . . . . 18 GLN CB . 27447 1 138 . 1 1 18 18 GLN N N 15 117.192 0.3 . 1 . . . . . 18 GLN N . 27447 1 139 . 1 1 19 19 ALA H H 1 7.659 0.020 . 1 . . . . . 19 ALA H . 27447 1 140 . 1 1 19 19 ALA HB1 H 1 1.262 0.020 . 1 . . . . . 19 ALA HB . 27447 1 141 . 1 1 19 19 ALA HB2 H 1 1.262 0.020 . 1 . . . . . 19 ALA HB . 27447 1 142 . 1 1 19 19 ALA HB3 H 1 1.262 0.020 . 1 . . . . . 19 ALA HB . 27447 1 143 . 1 1 19 19 ALA C C 13 177.608 0.3 . 1 . . . . . 19 ALA C . 27447 1 144 . 1 1 19 19 ALA CA C 13 52.571 0.3 . 1 . . . . . 19 ALA CA . 27447 1 145 . 1 1 19 19 ALA CB C 13 19.231 0.3 . 1 . . . . . 19 ALA CB . 27447 1 146 . 1 1 19 19 ALA N N 15 120.399 0.3 . 1 . . . . . 19 ALA N . 27447 1 147 . 1 1 20 20 GLU H H 1 7.493 0.020 . 1 . . . . . 20 GLU H . 27447 1 148 . 1 1 20 20 GLU C C 13 177.063 0.3 . 1 . . . . . 20 GLU C . 27447 1 149 . 1 1 20 20 GLU CA C 13 59.037 0.3 . 1 . . . . . 20 GLU CA . 27447 1 150 . 1 1 20 20 GLU CB C 13 28.875 0.3 . 1 . . . . . 20 GLU CB . 27447 1 151 . 1 1 20 20 GLU N N 15 119.577 0.3 . 1 . . . . . 20 GLU N . 27447 1 152 . 1 1 21 21 ASN H H 1 8.774 0.020 . 1 . . . . . 21 ASN H . 27447 1 153 . 1 1 21 21 ASN C C 13 175.030 0.3 . 1 . . . . . 21 ASN C . 27447 1 154 . 1 1 21 21 ASN CA C 13 55.143 0.3 . 1 . . . . . 21 ASN CA . 27447 1 155 . 1 1 21 21 ASN CB C 13 38.706 0.3 . 1 . . . . . 21 ASN CB . 27447 1 156 . 1 1 21 21 ASN N N 15 116.885 0.3 . 1 . . . . . 21 ASN N . 27447 1 157 . 1 1 22 22 GLN H H 1 8.160 0.020 . 1 . . . . . 22 GLN H . 27447 1 158 . 1 1 22 22 GLN C C 13 176.199 0.3 . 1 . . . . . 22 GLN C . 27447 1 159 . 1 1 22 22 GLN CA C 13 56.204 0.3 . 1 . . . . . 22 GLN CA . 27447 1 160 . 1 1 22 22 GLN CB C 13 30.780 0.3 . 1 . . . . . 22 GLN CB . 27447 1 161 . 1 1 22 22 GLN N N 15 116.991 0.3 . 1 . . . . . 22 GLN N . 27447 1 162 . 1 1 23 23 HIS H H 1 8.607 0.020 . 1 . . . . . 23 HIS H . 27447 1 163 . 1 1 23 23 HIS C C 13 172.041 0.3 . 1 . . . . . 23 HIS C . 27447 1 164 . 1 1 23 23 HIS CA C 13 57.034 0.3 . 1 . . . . . 23 HIS CA . 27447 1 165 . 1 1 23 23 HIS CB C 13 28.378 0.3 . 1 . . . . . 23 HIS CB . 27447 1 166 . 1 1 23 23 HIS N N 15 115.058 0.3 . 1 . . . . . 23 HIS N . 27447 1 167 . 1 1 24 24 GLU H H 1 7.404 0.020 . 1 . . . . . 24 GLU H . 27447 1 168 . 1 1 24 24 GLU C C 13 173.201 0.3 . 1 . . . . . 24 GLU C . 27447 1 169 . 1 1 24 24 GLU CA C 13 54.212 0.3 . 1 . . . . . 24 GLU CA . 27447 1 170 . 1 1 24 24 GLU CB C 13 30.394 0.3 . 1 . . . . . 24 GLU CB . 27447 1 171 . 1 1 24 24 GLU N N 15 111.454 0.3 . 1 . . . . . 24 GLU N . 27447 1 172 . 1 1 25 25 ILE H H 1 8.756 0.020 . 1 . . . . . 25 ILE H . 27447 1 173 . 1 1 25 25 ILE HD11 H 1 0.738 0.020 . 1 . . . . . 25 ILE HD1 . 27447 1 174 . 1 1 25 25 ILE HD12 H 1 0.738 0.020 . 1 . . . . . 25 ILE HD1 . 27447 1 175 . 1 1 25 25 ILE HD13 H 1 0.738 0.020 . 1 . . . . . 25 ILE HD1 . 27447 1 176 . 1 1 25 25 ILE C C 13 174.332 0.3 . 1 . . . . . 25 ILE C . 27447 1 177 . 1 1 25 25 ILE CA C 13 59.574 0.3 . 1 . . . . . 25 ILE CA . 27447 1 178 . 1 1 25 25 ILE CB C 13 37.408 0.3 . 1 . . . . . 25 ILE CB . 27447 1 179 . 1 1 25 25 ILE CG1 C 13 27.457 0.3 . 1 . . . . . 25 ILE CG1 . 27447 1 180 . 1 1 25 25 ILE CD1 C 13 11.770 0.3 . 1 . . . . . 25 ILE CD1 . 27447 1 181 . 1 1 25 25 ILE N N 15 120.949 0.3 . 1 . . . . . 25 ILE N . 27447 1 182 . 1 1 26 26 LEU H H 1 7.875 0.020 . 1 . . . . . 26 LEU H . 27447 1 183 . 1 1 26 26 LEU HD11 H 1 0.180 0.020 . 1 . . . . . 26 LEU HD1 . 27447 1 184 . 1 1 26 26 LEU HD12 H 1 0.180 0.020 . 1 . . . . . 26 LEU HD1 . 27447 1 185 . 1 1 26 26 LEU HD13 H 1 0.180 0.020 . 1 . . . . . 26 LEU HD1 . 27447 1 186 . 1 1 26 26 LEU HD21 H 1 -0.430 0.020 . 1 . . . . . 26 LEU HD2 . 27447 1 187 . 1 1 26 26 LEU HD22 H 1 -0.430 0.020 . 1 . . . . . 26 LEU HD2 . 27447 1 188 . 1 1 26 26 LEU HD23 H 1 -0.430 0.020 . 1 . . . . . 26 LEU HD2 . 27447 1 189 . 1 1 26 26 LEU C C 13 175.549 0.3 . 1 . . . . . 26 LEU C . 27447 1 190 . 1 1 26 26 LEU CA C 13 52.946 0.3 . 1 . . . . . 26 LEU CA . 27447 1 191 . 1 1 26 26 LEU CB C 13 43.429 0.3 . 1 . . . . . 26 LEU CB . 27447 1 192 . 1 1 26 26 LEU CG C 13 26.325 0.3 . 1 . . . . . 26 LEU CG . 27447 1 193 . 1 1 26 26 LEU CD1 C 13 25.346 0.3 . 1 . . . . . 26 LEU CD1 . 27447 1 194 . 1 1 26 26 LEU CD2 C 13 20.775 0.3 . 1 . . . . . 26 LEU CD2 . 27447 1 195 . 1 1 26 26 LEU N N 15 127.668 0.3 . 1 . . . . . 26 LEU N . 27447 1 196 . 1 1 27 27 ILE H H 1 7.902 0.020 . 1 . . . . . 27 ILE H . 27447 1 197 . 1 1 27 27 ILE HD11 H 1 0.789 0.020 . 1 . . . . . 27 ILE HD1 . 27447 1 198 . 1 1 27 27 ILE HD12 H 1 0.789 0.020 . 1 . . . . . 27 ILE HD1 . 27447 1 199 . 1 1 27 27 ILE HD13 H 1 0.789 0.020 . 1 . . . . . 27 ILE HD1 . 27447 1 200 . 1 1 27 27 ILE C C 13 177.699 0.3 . 1 . . . . . 27 ILE C . 27447 1 201 . 1 1 27 27 ILE CA C 13 59.857 0.3 . 1 . . . . . 27 ILE CA . 27447 1 202 . 1 1 27 27 ILE CB C 13 37.105 0.3 . 1 . . . . . 27 ILE CB . 27447 1 203 . 1 1 27 27 ILE CG1 C 13 27.396 0.3 . 1 . . . . . 27 ILE CG1 . 27447 1 204 . 1 1 27 27 ILE CD1 C 13 10.822 0.3 . 1 . . . . . 27 ILE CD1 . 27447 1 205 . 1 1 27 27 ILE N N 15 122.478 0.3 . 1 . . . . . 27 ILE N . 27447 1 206 . 1 1 28 28 GLY H H 1 8.875 0.020 . 1 . . . . . 28 GLY H . 27447 1 207 . 1 1 28 28 GLY C C 13 174.158 0.3 . 1 . . . . . 28 GLY C . 27447 1 208 . 1 1 28 28 GLY CA C 13 44.258 0.3 . 1 . . . . . 28 GLY CA . 27447 1 209 . 1 1 28 28 GLY N N 15 116.812 0.3 . 1 . . . . . 28 GLY N . 27447 1 210 . 1 1 29 29 HIS H H 1 8.339 0.020 . 1 . . . . . 29 HIS H . 27447 1 211 . 1 1 29 29 HIS C C 13 174.779 0.3 . 1 . . . . . 29 HIS C . 27447 1 212 . 1 1 29 29 HIS CA C 13 55.493 0.3 . 1 . . . . . 29 HIS CA . 27447 1 213 . 1 1 29 29 HIS CB C 13 29.621 0.3 . 1 . . . . . 29 HIS CB . 27447 1 214 . 1 1 29 29 HIS N N 15 117.603 0.3 . 1 . . . . . 29 HIS N . 27447 1 215 . 1 1 30 30 CYS H H 1 8.593 0.020 . 1 . . . . . 30 CYS H . 27447 1 216 . 1 1 30 30 CYS C C 13 177.500 0.3 . 1 . . . . . 30 CYS C . 27447 1 217 . 1 1 30 30 CYS CA C 13 60.067 0.3 . 1 . . . . . 30 CYS CA . 27447 1 218 . 1 1 30 30 CYS CB C 13 29.518 0.3 . 1 . . . . . 30 CYS CB . 27447 1 219 . 1 1 30 30 CYS N N 15 126.289 0.3 . 1 . . . . . 30 CYS N . 27447 1 220 . 1 1 31 31 THR H H 1 8.358 0.020 . 1 . . . . . 31 THR H . 27447 1 221 . 1 1 31 31 THR C C 13 175.264 0.3 . 1 . . . . . 31 THR C . 27447 1 222 . 1 1 31 31 THR CA C 13 61.494 0.3 . 1 . . . . . 31 THR CA . 27447 1 223 . 1 1 31 31 THR CB C 13 69.084 0.3 . 1 . . . . . 31 THR CB . 27447 1 224 . 1 1 31 31 THR N N 15 121.003 0.3 . 1 . . . . . 31 THR N . 27447 1 225 . 1 1 32 32 SER H H 1 8.854 0.020 . 1 . . . . . 32 SER H . 27447 1 226 . 1 1 32 32 SER C C 13 175.475 0.3 . 1 . . . . . 32 SER C . 27447 1 227 . 1 1 32 32 SER CA C 13 60.039 0.3 . 1 . . . . . 32 SER CA . 27447 1 228 . 1 1 32 32 SER CB C 13 63.324 0.3 . 1 . . . . . 32 SER CB . 27447 1 229 . 1 1 32 32 SER N N 15 122.876 0.3 . 1 . . . . . 32 SER N . 27447 1 230 . 1 1 33 33 GLU H H 1 8.730 0.020 . 1 . . . . . 33 GLU H . 27447 1 231 . 1 1 33 33 GLU C C 13 176.196 0.3 . 1 . . . . . 33 GLU C . 27447 1 232 . 1 1 33 33 GLU CA C 13 57.716 0.3 . 1 . . . . . 33 GLU CA . 27447 1 233 . 1 1 33 33 GLU CB C 13 29.162 0.3 . 1 . . . . . 33 GLU CB . 27447 1 234 . 1 1 33 33 GLU N N 15 123.129 0.3 . 1 . . . . . 33 GLU N . 27447 1 235 . 1 1 34 34 VAL H H 1 7.259 0.020 . 1 . . . . . 34 VAL H . 27447 1 236 . 1 1 34 34 VAL HG11 H 1 0.848 0.020 . 1 . . . . . 34 VAL HG1 . 27447 1 237 . 1 1 34 34 VAL HG12 H 1 0.848 0.020 . 1 . . . . . 34 VAL HG1 . 27447 1 238 . 1 1 34 34 VAL HG13 H 1 0.848 0.020 . 1 . . . . . 34 VAL HG1 . 27447 1 239 . 1 1 34 34 VAL HG21 H 1 0.876 0.020 . 1 . . . . . 34 VAL HG2 . 27447 1 240 . 1 1 34 34 VAL HG22 H 1 0.876 0.020 . 1 . . . . . 34 VAL HG2 . 27447 1 241 . 1 1 34 34 VAL HG23 H 1 0.876 0.020 . 1 . . . . . 34 VAL HG2 . 27447 1 242 . 1 1 34 34 VAL C C 13 175.152 0.3 . 1 . . . . . 34 VAL C . 27447 1 243 . 1 1 34 34 VAL CA C 13 61.612 0.3 . 1 . . . . . 34 VAL CA . 27447 1 244 . 1 1 34 34 VAL CB C 13 32.770 0.3 . 1 . . . . . 34 VAL CB . 27447 1 245 . 1 1 34 34 VAL CG1 C 13 20.999 0.3 . 1 . . . . . 34 VAL CG1 . 27447 1 246 . 1 1 34 34 VAL CG2 C 13 20.431 0.3 . 1 . . . . . 34 VAL CG2 . 27447 1 247 . 1 1 34 34 VAL N N 15 117.551 0.3 . 1 . . . . . 34 VAL N . 27447 1 248 . 1 1 35 35 ALA H H 1 8.270 0.020 . 1 . . . . . 35 ALA H . 27447 1 249 . 1 1 35 35 ALA HB1 H 1 1.289 0.020 . 1 . . . . . 35 ALA HB . 27447 1 250 . 1 1 35 35 ALA HB2 H 1 1.289 0.020 . 1 . . . . . 35 ALA HB . 27447 1 251 . 1 1 35 35 ALA HB3 H 1 1.289 0.020 . 1 . . . . . 35 ALA HB . 27447 1 252 . 1 1 35 35 ALA C C 13 176.109 0.3 . 1 . . . . . 35 ALA C . 27447 1 253 . 1 1 35 35 ALA CA C 13 52.576 0.3 . 1 . . . . . 35 ALA CA . 27447 1 254 . 1 1 35 35 ALA CB C 13 17.255 0.3 . 1 . . . . . 35 ALA CB . 27447 1 255 . 1 1 35 35 ALA N N 15 128.873 0.3 . 1 . . . . . 35 ALA N . 27447 1 256 . 1 1 36 36 LEU H H 1 8.076 0.020 . 1 . . . . . 36 LEU H . 27447 1 257 . 1 1 36 36 LEU HD11 H 1 0.807 0.020 . 1 . . . . . 36 LEU HD1 . 27447 1 258 . 1 1 36 36 LEU HD12 H 1 0.807 0.020 . 1 . . . . . 36 LEU HD1 . 27447 1 259 . 1 1 36 36 LEU HD13 H 1 0.807 0.020 . 1 . . . . . 36 LEU HD1 . 27447 1 260 . 1 1 36 36 LEU HD21 H 1 0.770 0.020 . 1 . . . . . 36 LEU HD2 . 27447 1 261 . 1 1 36 36 LEU HD22 H 1 0.770 0.020 . 1 . . . . . 36 LEU HD2 . 27447 1 262 . 1 1 36 36 LEU HD23 H 1 0.770 0.020 . 1 . . . . . 36 LEU HD2 . 27447 1 263 . 1 1 36 36 LEU C C 13 177.761 0.3 . 1 . . . . . 36 LEU C . 27447 1 264 . 1 1 36 36 LEU CA C 13 53.737 0.3 . 1 . . . . . 36 LEU CA . 27447 1 265 . 1 1 36 36 LEU CB C 13 43.985 0.3 . 1 . . . . . 36 LEU CB . 27447 1 266 . 1 1 36 36 LEU CG C 13 26.618 0.3 . 1 . . . . . 36 LEU CG . 27447 1 267 . 1 1 36 36 LEU CD1 C 13 26.971 0.3 . 1 . . . . . 36 LEU CD1 . 27447 1 268 . 1 1 36 36 LEU CD2 C 13 22.288 0.3 . 1 . . . . . 36 LEU CD2 . 27447 1 269 . 1 1 36 36 LEU N N 15 123.850 0.3 . 1 . . . . . 36 LEU N . 27447 1 270 . 1 1 37 37 THR H H 1 8.414 0.020 . 1 . . . . . 37 THR H . 27447 1 271 . 1 1 37 37 THR C C 13 175.549 0.3 . 1 . . . . . 37 THR C . 27447 1 272 . 1 1 37 37 THR CA C 13 61.348 0.3 . 1 . . . . . 37 THR CA . 27447 1 273 . 1 1 37 37 THR CB C 13 71.034 0.3 . 1 . . . . . 37 THR CB . 27447 1 274 . 1 1 37 37 THR N N 15 111.576 0.3 . 1 . . . . . 37 THR N . 27447 1 275 . 1 1 38 38 ASN H H 1 9.239 0.020 . 1 . . . . . 38 ASN H . 27447 1 276 . 1 1 38 38 ASN C C 13 177.326 0.3 . 1 . . . . . 38 ASN C . 27447 1 277 . 1 1 38 38 ASN CA C 13 58.814 0.3 . 1 . . . . . 38 ASN CA . 27447 1 278 . 1 1 38 38 ASN CB C 13 40.117 0.3 . 1 . . . . . 38 ASN CB . 27447 1 279 . 1 1 38 38 ASN N N 15 120.344 0.3 . 1 . . . . . 38 ASN N . 27447 1 280 . 1 1 39 39 THR H H 1 8.256 0.020 . 1 . . . . . 39 THR H . 27447 1 281 . 1 1 39 39 THR C C 13 176.009 0.3 . 1 . . . . . 39 THR C . 27447 1 282 . 1 1 39 39 THR CA C 13 67.230 0.3 . 1 . . . . . 39 THR CA . 27447 1 283 . 1 1 39 39 THR CB C 13 68.802 0.3 . 1 . . . . . 39 THR CB . 27447 1 284 . 1 1 39 39 THR N N 15 114.553 0.3 . 1 . . . . . 39 THR N . 27447 1 285 . 1 1 40 40 GLN H H 1 7.598 0.020 . 1 . . . . . 40 GLN H . 27447 1 286 . 1 1 40 40 GLN C C 13 177.861 0.3 . 1 . . . . . 40 GLN C . 27447 1 287 . 1 1 40 40 GLN CA C 13 60.218 0.3 . 1 . . . . . 40 GLN CA . 27447 1 288 . 1 1 40 40 GLN CB C 13 29.188 0.3 . 1 . . . . . 40 GLN CB . 27447 1 289 . 1 1 40 40 GLN N N 15 119.475 0.3 . 1 . . . . . 40 GLN N . 27447 1 290 . 1 1 41 41 GLU H H 1 8.257 0.020 . 1 . . . . . 41 GLU H . 27447 1 291 . 1 1 41 41 GLU C C 13 177.687 0.3 . 1 . . . . . 41 GLU C . 27447 1 292 . 1 1 41 41 GLU CA C 13 61.165 0.3 . 1 . . . . . 41 GLU CA . 27447 1 293 . 1 1 41 41 GLU CB C 13 29.980 0.3 . 1 . . . . . 41 GLU CB . 27447 1 294 . 1 1 41 41 GLU N N 15 116.408 0.3 . 1 . . . . . 41 GLU N . 27447 1 295 . 1 1 42 42 HIS H H 1 8.256 0.020 . 1 . . . . . 42 HIS H . 27447 1 296 . 1 1 42 42 HIS C C 13 177.500 0.3 . 1 . . . . . 42 HIS C . 27447 1 297 . 1 1 42 42 HIS CA C 13 60.396 0.3 . 1 . . . . . 42 HIS CA . 27447 1 298 . 1 1 42 42 HIS CB C 13 30.758 0.3 . 1 . . . . . 42 HIS CB . 27447 1 299 . 1 1 42 42 HIS N N 15 118.410 0.3 . 1 . . . . . 42 HIS N . 27447 1 300 . 1 1 43 43 ILE H H 1 8.106 0.020 . 1 . . . . . 43 ILE H . 27447 1 301 . 1 1 43 43 ILE HD11 H 1 0.607 0.020 . 1 . . . . . 43 ILE HD1 . 27447 1 302 . 1 1 43 43 ILE HD12 H 1 0.607 0.020 . 1 . . . . . 43 ILE HD1 . 27447 1 303 . 1 1 43 43 ILE HD13 H 1 0.607 0.020 . 1 . . . . . 43 ILE HD1 . 27447 1 304 . 1 1 43 43 ILE C C 13 176.842 0.3 . 1 . . . . . 43 ILE C . 27447 1 305 . 1 1 43 43 ILE CA C 13 67.085 0.3 . 1 . . . . . 43 ILE CA . 27447 1 306 . 1 1 43 43 ILE CB C 13 37.375 0.3 . 1 . . . . . 43 ILE CB . 27447 1 307 . 1 1 43 43 ILE CG1 C 13 30.994 0.3 . 1 . . . . . 43 ILE CG1 . 27447 1 308 . 1 1 43 43 ILE CD1 C 13 13.981 0.3 . 1 . . . . . 43 ILE CD1 . 27447 1 309 . 1 1 43 43 ILE N N 15 118.865 0.3 . 1 . . . . . 43 ILE N . 27447 1 310 . 1 1 44 44 LEU H H 1 7.418 0.020 . 1 . . . . . 44 LEU H . 27447 1 311 . 1 1 44 44 LEU HD11 H 1 0.831 0.020 . 1 . . . . . 44 LEU HD1 . 27447 1 312 . 1 1 44 44 LEU HD12 H 1 0.831 0.020 . 1 . . . . . 44 LEU HD1 . 27447 1 313 . 1 1 44 44 LEU HD13 H 1 0.831 0.020 . 1 . . . . . 44 LEU HD1 . 27447 1 314 . 1 1 44 44 LEU HD21 H 1 0.727 0.020 . 1 . . . . . 44 LEU HD2 . 27447 1 315 . 1 1 44 44 LEU HD22 H 1 0.727 0.020 . 1 . . . . . 44 LEU HD2 . 27447 1 316 . 1 1 44 44 LEU HD23 H 1 0.727 0.020 . 1 . . . . . 44 LEU HD2 . 27447 1 317 . 1 1 44 44 LEU C C 13 178.345 0.3 . 1 . . . . . 44 LEU C . 27447 1 318 . 1 1 44 44 LEU CA C 13 58.054 0.3 . 1 . . . . . 44 LEU CA . 27447 1 319 . 1 1 44 44 LEU CB C 13 40.104 0.3 . 1 . . . . . 44 LEU CB . 27447 1 320 . 1 1 44 44 LEU CG C 13 25.203 0.3 . 1 . . . . . 44 LEU CG . 27447 1 321 . 1 1 44 44 LEU CD1 C 13 25.524 0.3 . 1 . . . . . 44 LEU CD1 . 27447 1 322 . 1 1 44 44 LEU CD2 C 13 23.121 0.3 . 1 . . . . . 44 LEU CD2 . 27447 1 323 . 1 1 44 44 LEU N N 15 117.051 0.3 . 1 . . . . . 44 LEU N . 27447 1 324 . 1 1 45 45 MET H H 1 8.145 0.020 . 1 . . . . . 45 MET H . 27447 1 325 . 1 1 45 45 MET HE1 H 1 1.372 0.020 . 1 . . . . . 45 MET HE . 27447 1 326 . 1 1 45 45 MET HE2 H 1 1.372 0.020 . 1 . . . . . 45 MET HE . 27447 1 327 . 1 1 45 45 MET HE3 H 1 1.372 0.020 . 1 . . . . . 45 MET HE . 27447 1 328 . 1 1 45 45 MET C C 13 179.514 0.3 . 1 . . . . . 45 MET C . 27447 1 329 . 1 1 45 45 MET CA C 13 59.925 0.3 . 1 . . . . . 45 MET CA . 27447 1 330 . 1 1 45 45 MET CB C 13 32.819 0.3 . 1 . . . . . 45 MET CB . 27447 1 331 . 1 1 45 45 MET CE C 13 15.848 0.3 . 1 . . . . . 45 MET CE . 27447 1 332 . 1 1 45 45 MET N N 15 117.535 0.3 . 1 . . . . . 45 MET N . 27447 1 333 . 1 1 46 46 LEU H H 1 8.304 0.020 . 1 . . . . . 46 LEU H . 27447 1 334 . 1 1 46 46 LEU HD11 H 1 0.804 0.020 . 1 . . . . . 46 LEU HD1 . 27447 1 335 . 1 1 46 46 LEU HD12 H 1 0.804 0.020 . 1 . . . . . 46 LEU HD1 . 27447 1 336 . 1 1 46 46 LEU HD13 H 1 0.804 0.020 . 1 . . . . . 46 LEU HD1 . 27447 1 337 . 1 1 46 46 LEU HD21 H 1 0.772 0.020 . 1 . . . . . 46 LEU HD2 . 27447 1 338 . 1 1 46 46 LEU HD22 H 1 0.772 0.020 . 1 . . . . . 46 LEU HD2 . 27447 1 339 . 1 1 46 46 LEU HD23 H 1 0.772 0.020 . 1 . . . . . 46 LEU HD2 . 27447 1 340 . 1 1 46 46 LEU C C 13 179.775 0.3 . 1 . . . . . 46 LEU C . 27447 1 341 . 1 1 46 46 LEU CA C 13 58.441 0.3 . 1 . . . . . 46 LEU CA . 27447 1 342 . 1 1 46 46 LEU CB C 13 41.248 0.3 . 1 . . . . . 46 LEU CB . 27447 1 343 . 1 1 46 46 LEU CG C 13 26.840 0.3 . 1 . . . . . 46 LEU CG . 27447 1 344 . 1 1 46 46 LEU CD1 C 13 26.242 0.3 . 1 . . . . . 46 LEU CD1 . 27447 1 345 . 1 1 46 46 LEU CD2 C 13 22.035 0.3 . 1 . . . . . 46 LEU CD2 . 27447 1 346 . 1 1 46 46 LEU N N 15 120.604 0.3 . 1 . . . . . 46 LEU N . 27447 1 347 . 1 1 47 47 LEU H H 1 8.229 0.020 . 1 . . . . . 47 LEU H . 27447 1 348 . 1 1 47 47 LEU HD11 H 1 0.699 0.020 . 1 . . . . . 47 LEU HD1 . 27447 1 349 . 1 1 47 47 LEU HD12 H 1 0.699 0.020 . 1 . . . . . 47 LEU HD1 . 27447 1 350 . 1 1 47 47 LEU HD13 H 1 0.699 0.020 . 1 . . . . . 47 LEU HD1 . 27447 1 351 . 1 1 47 47 LEU HD21 H 1 1.205 0.020 . 1 . . . . . 47 LEU HD2 . 27447 1 352 . 1 1 47 47 LEU HD22 H 1 1.205 0.020 . 1 . . . . . 47 LEU HD2 . 27447 1 353 . 1 1 47 47 LEU HD23 H 1 1.205 0.020 . 1 . . . . . 47 LEU HD2 . 27447 1 354 . 1 1 47 47 LEU C C 13 178.457 0.3 . 1 . . . . . 47 LEU C . 27447 1 355 . 1 1 47 47 LEU CA C 13 56.035 0.3 . 1 . . . . . 47 LEU CA . 27447 1 356 . 1 1 47 47 LEU CB C 13 41.690 0.3 . 1 . . . . . 47 LEU CB . 27447 1 357 . 1 1 47 47 LEU CG C 13 26.972 0.3 . 1 . . . . . 47 LEU CG . 27447 1 358 . 1 1 47 47 LEU CD1 C 13 27.108 0.3 . 1 . . . . . 47 LEU CD1 . 27447 1 359 . 1 1 47 47 LEU CD2 C 13 23.228 0.3 . 1 . . . . . 47 LEU CD2 . 27447 1 360 . 1 1 47 47 LEU N N 15 117.315 0.3 . 1 . . . . . 47 LEU N . 27447 1 361 . 1 1 48 48 SER H H 1 7.885 0.020 . 1 . . . . . 48 SER H . 27447 1 362 . 1 1 48 48 SER C C 13 175.003 0.3 . 1 . . . . . 48 SER C . 27447 1 363 . 1 1 48 48 SER CA C 13 60.780 0.3 . 1 . . . . . 48 SER CA . 27447 1 364 . 1 1 48 48 SER CB C 13 63.725 0.3 . 1 . . . . . 48 SER CB . 27447 1 365 . 1 1 48 48 SER N N 15 114.847 0.3 . 1 . . . . . 48 SER N . 27447 1 366 . 1 1 49 49 GLU H H 1 7.364 0.020 . 1 . . . . . 49 GLU H . 27447 1 367 . 1 1 49 49 GLU C C 13 176.196 0.3 . 1 . . . . . 49 GLU C . 27447 1 368 . 1 1 49 49 GLU CA C 13 57.352 0.3 . 1 . . . . . 49 GLU CA . 27447 1 369 . 1 1 49 49 GLU CB C 13 31.362 0.3 . 1 . . . . . 49 GLU CB . 27447 1 370 . 1 1 49 49 GLU N N 15 119.938 0.3 . 1 . . . . . 49 GLU N . 27447 1 371 . 1 1 50 50 GLU H H 1 7.940 0.020 . 1 . . . . . 50 GLU H . 27447 1 372 . 1 1 50 50 GLU C C 13 173.623 0.3 . 1 . . . . . 50 GLU C . 27447 1 373 . 1 1 50 50 GLU CA C 13 55.605 0.3 . 1 . . . . . 50 GLU CA . 27447 1 374 . 1 1 50 50 GLU CB C 13 33.575 0.3 . 1 . . . . . 50 GLU CB . 27447 1 375 . 1 1 50 50 GLU N N 15 118.460 0.3 . 1 . . . . . 50 GLU N . 27447 1 376 . 1 1 51 51 SER H H 1 8.242 0.020 . 1 . . . . . 51 SER H . 27447 1 377 . 1 1 51 51 SER C C 13 174.294 0.3 . 1 . . . . . 51 SER C . 27447 1 378 . 1 1 51 51 SER CA C 13 57.863 0.3 . 1 . . . . . 51 SER CA . 27447 1 379 . 1 1 51 51 SER CB C 13 62.597 0.3 . 1 . . . . . 51 SER CB . 27447 1 380 . 1 1 51 51 SER N N 15 116.435 0.3 . 1 . . . . . 51 SER N . 27447 1 381 . 1 1 52 52 LEU H H 1 6.805 0.020 . 1 . . . . . 52 LEU H . 27447 1 382 . 1 1 52 52 LEU HD11 H 1 0.725 0.020 . 1 . . . . . 52 LEU HD1 . 27447 1 383 . 1 1 52 52 LEU HD12 H 1 0.725 0.020 . 1 . . . . . 52 LEU HD1 . 27447 1 384 . 1 1 52 52 LEU HD13 H 1 0.725 0.020 . 1 . . . . . 52 LEU HD1 . 27447 1 385 . 1 1 52 52 LEU HD21 H 1 0.807 0.020 . 1 . . . . . 52 LEU HD2 . 27447 1 386 . 1 1 52 52 LEU HD22 H 1 0.807 0.020 . 1 . . . . . 52 LEU HD2 . 27447 1 387 . 1 1 52 52 LEU HD23 H 1 0.807 0.020 . 1 . . . . . 52 LEU HD2 . 27447 1 388 . 1 1 52 52 LEU C C 13 176.519 0.3 . 1 . . . . . 52 LEU C . 27447 1 389 . 1 1 52 52 LEU CA C 13 53.870 0.3 . 1 . . . . . 52 LEU CA . 27447 1 390 . 1 1 52 52 LEU CB C 13 46.083 0.3 . 1 . . . . . 52 LEU CB . 27447 1 391 . 1 1 52 52 LEU CG C 13 26.230 0.3 . 1 . . . . . 52 LEU CG . 27447 1 392 . 1 1 52 52 LEU CD1 C 13 26.319 0.3 . 1 . . . . . 52 LEU CD1 . 27447 1 393 . 1 1 52 52 LEU CD2 C 13 23.045 0.3 . 1 . . . . . 52 LEU CD2 . 27447 1 394 . 1 1 52 52 LEU N N 15 124.258 0.3 . 1 . . . . . 52 LEU N . 27447 1 395 . 1 1 53 53 THR H H 1 8.174 0.020 . 1 . . . . . 53 THR H . 27447 1 396 . 1 1 53 53 THR C C 13 175.711 0.3 . 1 . . . . . 53 THR C . 27447 1 397 . 1 1 53 53 THR CA C 13 60.432 0.3 . 1 . . . . . 53 THR CA . 27447 1 398 . 1 1 53 53 THR CB C 13 72.724 0.3 . 1 . . . . . 53 THR CB . 27447 1 399 . 1 1 53 53 THR N N 15 110.540 0.3 . 1 . . . . . 53 THR N . 27447 1 400 . 1 1 54 54 ASN H H 1 9.113 0.020 . 1 . . . . . 54 ASN H . 27447 1 401 . 1 1 54 54 ASN C C 13 177.674 0.3 . 1 . . . . . 54 ASN C . 27447 1 402 . 1 1 54 54 ASN CA C 13 57.583 0.3 . 1 . . . . . 54 ASN CA . 27447 1 403 . 1 1 54 54 ASN CB C 13 37.679 0.3 . 1 . . . . . 54 ASN CB . 27447 1 404 . 1 1 54 54 ASN N N 15 119.688 0.3 . 1 . . . . . 54 ASN N . 27447 1 405 . 1 1 55 55 SER H H 1 8.276 0.020 . 1 . . . . . 55 SER H . 27447 1 406 . 1 1 55 55 SER C C 13 177.041 0.3 . 1 . . . . . 55 SER C . 27447 1 407 . 1 1 55 55 SER CA C 13 61.606 0.3 . 1 . . . . . 55 SER CA . 27447 1 408 . 1 1 55 55 SER CB C 13 63.408 0.3 . 1 . . . . . 55 SER CB . 27447 1 409 . 1 1 55 55 SER N N 15 113.841 0.3 . 1 . . . . . 55 SER N . 27447 1 410 . 1 1 56 56 GLU H H 1 7.588 0.020 . 1 . . . . . 56 GLU H . 27447 1 411 . 1 1 56 56 GLU C C 13 179.315 0.3 . 1 . . . . . 56 GLU C . 27447 1 412 . 1 1 56 56 GLU CA C 13 58.877 0.3 . 1 . . . . . 56 GLU CA . 27447 1 413 . 1 1 56 56 GLU CB C 13 29.970 0.3 . 1 . . . . . 56 GLU CB . 27447 1 414 . 1 1 56 56 GLU N N 15 123.894 0.3 . 1 . . . . . 56 GLU N . 27447 1 415 . 1 1 57 57 LEU H H 1 8.506 0.020 . 1 . . . . . 57 LEU H . 27447 1 416 . 1 1 57 57 LEU HD11 H 1 0.827 0.020 . 1 . . . . . 57 LEU HD1 . 27447 1 417 . 1 1 57 57 LEU HD12 H 1 0.827 0.020 . 1 . . . . . 57 LEU HD1 . 27447 1 418 . 1 1 57 57 LEU HD13 H 1 0.827 0.020 . 1 . . . . . 57 LEU HD1 . 27447 1 419 . 1 1 57 57 LEU HD21 H 1 0.820 0.020 . 1 . . . . . 57 LEU HD2 . 27447 1 420 . 1 1 57 57 LEU HD22 H 1 0.820 0.020 . 1 . . . . . 57 LEU HD2 . 27447 1 421 . 1 1 57 57 LEU HD23 H 1 0.820 0.020 . 1 . . . . . 57 LEU HD2 . 27447 1 422 . 1 1 57 57 LEU C C 13 177.898 0.3 . 1 . . . . . 57 LEU C . 27447 1 423 . 1 1 57 57 LEU CA C 13 58.678 0.3 . 1 . . . . . 57 LEU CA . 27447 1 424 . 1 1 57 57 LEU CB C 13 42.313 0.3 . 1 . . . . . 57 LEU CB . 27447 1 425 . 1 1 57 57 LEU CG C 13 29.769 0.3 . 1 . . . . . 57 LEU CG . 27447 1 426 . 1 1 57 57 LEU CD1 C 13 24.650 0.3 . 1 . . . . . 57 LEU CD1 . 27447 1 427 . 1 1 57 57 LEU CD2 C 13 25.301 0.3 . 1 . . . . . 57 LEU CD2 . 27447 1 428 . 1 1 57 57 LEU N N 15 120.614 0.3 . 1 . . . . . 57 LEU N . 27447 1 429 . 1 1 58 58 ALA H H 1 7.947 0.020 . 1 . . . . . 58 ALA H . 27447 1 430 . 1 1 58 58 ALA HB1 H 1 1.456 0.020 . 1 . . . . . 58 ALA HB . 27447 1 431 . 1 1 58 58 ALA HB2 H 1 1.456 0.020 . 1 . . . . . 58 ALA HB . 27447 1 432 . 1 1 58 58 ALA HB3 H 1 1.456 0.020 . 1 . . . . . 58 ALA HB . 27447 1 433 . 1 1 58 58 ALA C C 13 179.414 0.3 . 1 . . . . . 58 ALA C . 27447 1 434 . 1 1 58 58 ALA CA C 13 55.909 0.3 . 1 . . . . . 58 ALA CA . 27447 1 435 . 1 1 58 58 ALA CB C 13 17.026 0.3 . 1 . . . . . 58 ALA CB . 27447 1 436 . 1 1 58 58 ALA N N 15 120.088 0.3 . 1 . . . . . 58 ALA N . 27447 1 437 . 1 1 59 59 ARG H H 1 7.439 0.020 . 1 . . . . . 59 ARG H . 27447 1 438 . 1 1 59 59 ARG C C 13 179.625 0.3 . 1 . . . . . 59 ARG C . 27447 1 439 . 1 1 59 59 ARG CA C 13 59.139 0.3 . 1 . . . . . 59 ARG CA . 27447 1 440 . 1 1 59 59 ARG CB C 13 29.970 0.3 . 1 . . . . . 59 ARG CB . 27447 1 441 . 1 1 59 59 ARG N N 15 116.567 0.3 . 1 . . . . . 59 ARG N . 27447 1 442 . 1 1 60 60 ARG H H 1 8.098 0.020 . 1 . . . . . 60 ARG H . 27447 1 443 . 1 1 60 60 ARG C C 13 178.271 0.3 . 1 . . . . . 60 ARG C . 27447 1 444 . 1 1 60 60 ARG CA C 13 58.210 0.3 . 1 . . . . . 60 ARG CA . 27447 1 445 . 1 1 60 60 ARG CB C 13 29.740 0.3 . 1 . . . . . 60 ARG CB . 27447 1 446 . 1 1 60 60 ARG N N 15 117.952 0.3 . 1 . . . . . 60 ARG N . 27447 1 447 . 1 1 61 61 LEU H H 1 7.872 0.020 . 1 . . . . . 61 LEU H . 27447 1 448 . 1 1 61 61 LEU HD11 H 1 0.685 0.020 . 1 . . . . . 61 LEU HD1 . 27447 1 449 . 1 1 61 61 LEU HD12 H 1 0.685 0.020 . 1 . . . . . 61 LEU HD1 . 27447 1 450 . 1 1 61 61 LEU HD13 H 1 0.685 0.020 . 1 . . . . . 61 LEU HD1 . 27447 1 451 . 1 1 61 61 LEU HD21 H 1 0.731 0.020 . 1 . . . . . 61 LEU HD2 . 27447 1 452 . 1 1 61 61 LEU HD22 H 1 0.731 0.020 . 1 . . . . . 61 LEU HD2 . 27447 1 453 . 1 1 61 61 LEU HD23 H 1 0.731 0.020 . 1 . . . . . 61 LEU HD2 . 27447 1 454 . 1 1 61 61 LEU C C 13 176.171 0.3 . 1 . . . . . 61 LEU C . 27447 1 455 . 1 1 61 61 LEU CA C 13 55.393 0.3 . 1 . . . . . 61 LEU CA . 27447 1 456 . 1 1 61 61 LEU CB C 13 43.618 0.3 . 1 . . . . . 61 LEU CB . 27447 1 457 . 1 1 61 61 LEU CG C 13 27.530 0.3 . 1 . . . . . 61 LEU CG . 27447 1 458 . 1 1 61 61 LEU CD1 C 13 25.503 0.3 . 1 . . . . . 61 LEU CD1 . 27447 1 459 . 1 1 61 61 LEU CD2 C 13 23.884 0.3 . 1 . . . . . 61 LEU CD2 . 27447 1 460 . 1 1 61 61 LEU N N 15 117.346 0.3 . 1 . . . . . 61 LEU N . 27447 1 461 . 1 1 62 62 ASN H H 1 7.911 0.020 . 1 . . . . . 62 ASN H . 27447 1 462 . 1 1 62 62 ASN C C 13 174.307 0.3 . 1 . . . . . 62 ASN C . 27447 1 463 . 1 1 62 62 ASN CA C 13 54.846 0.3 . 1 . . . . . 62 ASN CA . 27447 1 464 . 1 1 62 62 ASN CB C 13 37.937 0.3 . 1 . . . . . 62 ASN CB . 27447 1 465 . 1 1 62 62 ASN N N 15 117.001 0.3 . 1 . . . . . 62 ASN N . 27447 1 466 . 1 1 63 63 VAL H H 1 7.624 0.020 . 1 . . . . . 63 VAL H . 27447 1 467 . 1 1 63 63 VAL HG11 H 1 0.600 0.020 . 1 . . . . . 63 VAL HG1 . 27447 1 468 . 1 1 63 63 VAL HG12 H 1 0.600 0.020 . 1 . . . . . 63 VAL HG1 . 27447 1 469 . 1 1 63 63 VAL HG13 H 1 0.600 0.020 . 1 . . . . . 63 VAL HG1 . 27447 1 470 . 1 1 63 63 VAL HG21 H 1 0.644 0.020 . 1 . . . . . 63 VAL HG2 . 27447 1 471 . 1 1 63 63 VAL HG22 H 1 0.644 0.020 . 1 . . . . . 63 VAL HG2 . 27447 1 472 . 1 1 63 63 VAL HG23 H 1 0.644 0.020 . 1 . . . . . 63 VAL HG2 . 27447 1 473 . 1 1 63 63 VAL C C 13 174.593 0.3 . 1 . . . . . 63 VAL C . 27447 1 474 . 1 1 63 63 VAL CA C 13 59.028 0.3 . 1 . . . . . 63 VAL CA . 27447 1 475 . 1 1 63 63 VAL CB C 13 34.949 0.3 . 1 . . . . . 63 VAL CB . 27447 1 476 . 1 1 63 63 VAL CG1 C 13 20.701 0.3 . 1 . . . . . 63 VAL CG1 . 27447 1 477 . 1 1 63 63 VAL CG2 C 13 19.014 0.3 . 1 . . . . . 63 VAL CG2 . 27447 1 478 . 1 1 63 63 VAL N N 15 110.033 0.3 . 1 . . . . . 63 VAL N . 27447 1 479 . 1 1 64 64 SER H H 1 8.160 0.020 . 1 . . . . . 64 SER H . 27447 1 480 . 1 1 64 64 SER C C 13 175.388 0.3 . 1 . . . . . 64 SER C . 27447 1 481 . 1 1 64 64 SER CA C 13 57.845 0.3 . 1 . . . . . 64 SER CA . 27447 1 482 . 1 1 64 64 SER CB C 13 64.774 0.3 . 1 . . . . . 64 SER CB . 27447 1 483 . 1 1 64 64 SER N N 15 115.258 0.3 . 1 . . . . . 64 SER N . 27447 1 484 . 1 1 65 65 GLN H H 1 8.875 0.020 . 1 . . . . . 65 GLN H . 27447 1 485 . 1 1 65 65 GLN C C 13 178.942 0.3 . 1 . . . . . 65 GLN C . 27447 1 486 . 1 1 65 65 GLN CA C 13 60.084 0.3 . 1 . . . . . 65 GLN CA . 27447 1 487 . 1 1 65 65 GLN CB C 13 28.164 0.3 . 1 . . . . . 65 GLN CB . 27447 1 488 . 1 1 65 65 GLN N N 15 121.004 0.3 . 1 . . . . . 65 GLN N . 27447 1 489 . 1 1 66 66 ALA H H 1 8.384 0.020 . 1 . . . . . 66 ALA H . 27447 1 490 . 1 1 66 66 ALA HB1 H 1 1.396 0.020 . 1 . . . . . 66 ALA HB . 27447 1 491 . 1 1 66 66 ALA HB2 H 1 1.396 0.020 . 1 . . . . . 66 ALA HB . 27447 1 492 . 1 1 66 66 ALA HB3 H 1 1.396 0.020 . 1 . . . . . 66 ALA HB . 27447 1 493 . 1 1 66 66 ALA C C 13 180.085 0.3 . 1 . . . . . 66 ALA C . 27447 1 494 . 1 1 66 66 ALA CA C 13 55.371 0.3 . 1 . . . . . 66 ALA CA . 27447 1 495 . 1 1 66 66 ALA CB C 13 17.781 0.3 . 1 . . . . . 66 ALA CB . 27447 1 496 . 1 1 66 66 ALA N N 15 122.238 0.3 . 1 . . . . . 66 ALA N . 27447 1 497 . 1 1 67 67 ALA H H 1 7.836 0.020 . 1 . . . . . 67 ALA H . 27447 1 498 . 1 1 67 67 ALA HB1 H 1 1.456 0.020 . 1 . . . . . 67 ALA HB . 27447 1 499 . 1 1 67 67 ALA HB2 H 1 1.456 0.020 . 1 . . . . . 67 ALA HB . 27447 1 500 . 1 1 67 67 ALA HB3 H 1 1.456 0.020 . 1 . . . . . 67 ALA HB . 27447 1 501 . 1 1 67 67 ALA C C 13 181.614 0.3 . 1 . . . . . 67 ALA C . 27447 1 502 . 1 1 67 67 ALA CA C 13 55.234 0.3 . 1 . . . . . 67 ALA CA . 27447 1 503 . 1 1 67 67 ALA CB C 13 17.654 0.3 . 1 . . . . . 67 ALA CB . 27447 1 504 . 1 1 67 67 ALA N N 15 122.383 0.3 . 1 . . . . . 67 ALA N . 27447 1 505 . 1 1 68 68 VAL H H 1 7.796 0.020 . 1 . . . . . 68 VAL H . 27447 1 506 . 1 1 68 68 VAL HG11 H 1 0.920 0.020 . 1 . . . . . 68 VAL HG1 . 27447 1 507 . 1 1 68 68 VAL HG12 H 1 0.920 0.020 . 1 . . . . . 68 VAL HG1 . 27447 1 508 . 1 1 68 68 VAL HG13 H 1 0.920 0.020 . 1 . . . . . 68 VAL HG1 . 27447 1 509 . 1 1 68 68 VAL HG21 H 1 0.807 0.020 . 1 . . . . . 68 VAL HG2 . 27447 1 510 . 1 1 68 68 VAL HG22 H 1 0.807 0.020 . 1 . . . . . 68 VAL HG2 . 27447 1 511 . 1 1 68 68 VAL HG23 H 1 0.807 0.020 . 1 . . . . . 68 VAL HG2 . 27447 1 512 . 1 1 68 68 VAL C C 13 177.003 0.3 . 1 . . . . . 68 VAL C . 27447 1 513 . 1 1 68 68 VAL CA C 13 67.093 0.3 . 1 . . . . . 68 VAL CA . 27447 1 514 . 1 1 68 68 VAL CB C 13 31.133 0.3 . 1 . . . . . 68 VAL CB . 27447 1 515 . 1 1 68 68 VAL CG1 C 13 22.058 0.3 . 1 . . . . . 68 VAL CG1 . 27447 1 516 . 1 1 68 68 VAL CG2 C 13 23.582 0.3 . 1 . . . . . 68 VAL CG2 . 27447 1 517 . 1 1 68 68 VAL N N 15 120.339 0.3 . 1 . . . . . 68 VAL N . 27447 1 518 . 1 1 69 69 THR H H 1 8.445 0.020 . 1 . . . . . 69 THR H . 27447 1 519 . 1 1 69 69 THR C C 13 176.283 0.3 . 1 . . . . . 69 THR C . 27447 1 520 . 1 1 69 69 THR CA C 13 67.327 0.3 . 1 . . . . . 69 THR CA . 27447 1 521 . 1 1 69 69 THR CB C 13 69.620 0.3 . 1 . . . . . 69 THR CB . 27447 1 522 . 1 1 69 69 THR N N 15 117.892 0.3 . 1 . . . . . 69 THR N . 27447 1 523 . 1 1 70 70 LYS H H 1 7.631 0.020 . 1 . . . . . 70 LYS H . 27447 1 524 . 1 1 70 70 LYS C C 13 178.793 0.3 . 1 . . . . . 70 LYS C . 27447 1 525 . 1 1 70 70 LYS CA C 13 60.044 0.3 . 1 . . . . . 70 LYS CA . 27447 1 526 . 1 1 70 70 LYS CB C 13 32.253 0.3 . 1 . . . . . 70 LYS CB . 27447 1 527 . 1 1 70 70 LYS N N 15 120.933 0.3 . 1 . . . . . 70 LYS N . 27447 1 528 . 1 1 71 71 ALA H H 1 7.558 0.020 . 1 . . . . . 71 ALA H . 27447 1 529 . 1 1 71 71 ALA HB1 H 1 1.327 0.020 . 1 . . . . . 71 ALA HB . 27447 1 530 . 1 1 71 71 ALA HB2 H 1 1.327 0.020 . 1 . . . . . 71 ALA HB . 27447 1 531 . 1 1 71 71 ALA HB3 H 1 1.327 0.020 . 1 . . . . . 71 ALA HB . 27447 1 532 . 1 1 71 71 ALA C C 13 180.334 0.3 . 1 . . . . . 71 ALA C . 27447 1 533 . 1 1 71 71 ALA CA C 13 55.286 0.3 . 1 . . . . . 71 ALA CA . 27447 1 534 . 1 1 71 71 ALA CB C 13 18.068 0.3 . 1 . . . . . 71 ALA CB . 27447 1 535 . 1 1 71 71 ALA N N 15 122.368 0.3 . 1 . . . . . 71 ALA N . 27447 1 536 . 1 1 72 72 ILE H H 1 8.656 0.020 . 1 . . . . . 72 ILE H . 27447 1 537 . 1 1 72 72 ILE HD11 H 1 0.276 0.020 . 1 . . . . . 72 ILE HD1 . 27447 1 538 . 1 1 72 72 ILE HD12 H 1 0.276 0.020 . 1 . . . . . 72 ILE HD1 . 27447 1 539 . 1 1 72 72 ILE HD13 H 1 0.276 0.020 . 1 . . . . . 72 ILE HD1 . 27447 1 540 . 1 1 72 72 ILE C C 13 177.513 0.3 . 1 . . . . . 72 ILE C . 27447 1 541 . 1 1 72 72 ILE CA C 13 64.530 0.3 . 1 . . . . . 72 ILE CA . 27447 1 542 . 1 1 72 72 ILE CB C 13 36.525 0.3 . 1 . . . . . 72 ILE CB . 27447 1 543 . 1 1 72 72 ILE CG1 C 13 28.376 0.3 . 1 . . . . . 72 ILE CG1 . 27447 1 544 . 1 1 72 72 ILE CD1 C 13 11.512 0.3 . 1 . . . . . 72 ILE CD1 . 27447 1 545 . 1 1 72 72 ILE N N 15 119.315 0.3 . 1 . . . . . 72 ILE N . 27447 1 546 . 1 1 73 73 LYS H H 1 8.119 0.020 . 1 . . . . . 73 LYS H . 27447 1 547 . 1 1 73 73 LYS C C 13 180.147 0.3 . 1 . . . . . 73 LYS C . 27447 1 548 . 1 1 73 73 LYS CA C 13 60.505 0.3 . 1 . . . . . 73 LYS CA . 27447 1 549 . 1 1 73 73 LYS CB C 13 31.714 0.3 . 1 . . . . . 73 LYS CB . 27447 1 550 . 1 1 73 73 LYS N N 15 119.678 0.3 . 1 . . . . . 73 LYS N . 27447 1 551 . 1 1 74 74 SER H H 1 7.562 0.020 . 1 . . . . . 74 SER H . 27447 1 552 . 1 1 74 74 SER C C 13 175.661 0.3 . 1 . . . . . 74 SER C . 27447 1 553 . 1 1 74 74 SER CA C 13 61.855 0.3 . 1 . . . . . 74 SER CA . 27447 1 554 . 1 1 74 74 SER CB C 13 62.519 0.3 . 1 . . . . . 74 SER CB . 27447 1 555 . 1 1 74 74 SER N N 15 114.553 0.3 . 1 . . . . . 74 SER N . 27447 1 556 . 1 1 75 75 LEU H H 1 7.784 0.020 . 1 . . . . . 75 LEU H . 27447 1 557 . 1 1 75 75 LEU HD11 H 1 0.742 0.020 . 1 . . . . . 75 LEU HD1 . 27447 1 558 . 1 1 75 75 LEU HD12 H 1 0.742 0.020 . 1 . . . . . 75 LEU HD1 . 27447 1 559 . 1 1 75 75 LEU HD13 H 1 0.742 0.020 . 1 . . . . . 75 LEU HD1 . 27447 1 560 . 1 1 75 75 LEU HD21 H 1 0.831 0.020 . 1 . . . . . 75 LEU HD2 . 27447 1 561 . 1 1 75 75 LEU HD22 H 1 0.831 0.020 . 1 . . . . . 75 LEU HD2 . 27447 1 562 . 1 1 75 75 LEU HD23 H 1 0.831 0.020 . 1 . . . . . 75 LEU HD2 . 27447 1 563 . 1 1 75 75 LEU C C 13 179.551 0.3 . 1 . . . . . 75 LEU C . 27447 1 564 . 1 1 75 75 LEU CA C 13 58.153 0.3 . 1 . . . . . 75 LEU CA . 27447 1 565 . 1 1 75 75 LEU CB C 13 41.875 0.3 . 1 . . . . . 75 LEU CB . 27447 1 566 . 1 1 75 75 LEU CG C 13 26.901 0.3 . 1 . . . . . 75 LEU CG . 27447 1 567 . 1 1 75 75 LEU CD1 C 13 24.776 0.3 . 1 . . . . . 75 LEU CD1 . 27447 1 568 . 1 1 75 75 LEU CD2 C 13 23.099 0.3 . 1 . . . . . 75 LEU CD2 . 27447 1 569 . 1 1 75 75 LEU N N 15 122.040 0.3 . 1 . . . . . 75 LEU N . 27447 1 570 . 1 1 76 76 VAL H H 1 8.630 0.020 . 1 . . . . . 76 VAL H . 27447 1 571 . 1 1 76 76 VAL HG11 H 1 1.014 0.020 . 1 . . . . . 76 VAL HG1 . 27447 1 572 . 1 1 76 76 VAL HG12 H 1 1.014 0.020 . 1 . . . . . 76 VAL HG1 . 27447 1 573 . 1 1 76 76 VAL HG13 H 1 1.014 0.020 . 1 . . . . . 76 VAL HG1 . 27447 1 574 . 1 1 76 76 VAL HG21 H 1 0.922 0.020 . 1 . . . . . 76 VAL HG2 . 27447 1 575 . 1 1 76 76 VAL HG22 H 1 0.922 0.020 . 1 . . . . . 76 VAL HG2 . 27447 1 576 . 1 1 76 76 VAL HG23 H 1 0.922 0.020 . 1 . . . . . 76 VAL HG2 . 27447 1 577 . 1 1 76 76 VAL C C 13 180.520 0.3 . 1 . . . . . 76 VAL C . 27447 1 578 . 1 1 76 76 VAL CA C 13 66.426 0.3 . 1 . . . . . 76 VAL CA . 27447 1 579 . 1 1 76 76 VAL CB C 13 31.714 0.3 . 1 . . . . . 76 VAL CB . 27447 1 580 . 1 1 76 76 VAL CG1 C 13 20.665 0.3 . 1 . . . . . 76 VAL CG1 . 27447 1 581 . 1 1 76 76 VAL CG2 C 13 22.748 0.3 . 1 . . . . . 76 VAL CG2 . 27447 1 582 . 1 1 76 76 VAL N N 15 121.903 0.3 . 1 . . . . . 76 VAL N . 27447 1 583 . 1 1 77 77 LYS H H 1 7.851 0.020 . 1 . . . . . 77 LYS H . 27447 1 584 . 1 1 77 77 LYS C C 13 178.432 0.3 . 1 . . . . . 77 LYS C . 27447 1 585 . 1 1 77 77 LYS CA C 13 59.661 0.3 . 1 . . . . . 77 LYS CA . 27447 1 586 . 1 1 77 77 LYS CB C 13 31.764 0.3 . 1 . . . . . 77 LYS CB . 27447 1 587 . 1 1 77 77 LYS N N 15 123.337 0.3 . 1 . . . . . 77 LYS N . 27447 1 588 . 1 1 78 78 GLU H H 1 7.727 0.020 . 1 . . . . . 78 GLU H . 27447 1 589 . 1 1 78 78 GLU C C 13 176.208 0.3 . 1 . . . . . 78 GLU C . 27447 1 590 . 1 1 78 78 GLU CA C 13 55.909 0.3 . 1 . . . . . 78 GLU CA . 27447 1 591 . 1 1 78 78 GLU CB C 13 29.423 0.3 . 1 . . . . . 78 GLU CB . 27447 1 592 . 1 1 78 78 GLU N N 15 114.891 0.3 . 1 . . . . . 78 GLU N . 27447 1 593 . 1 1 79 79 GLY H H 1 7.877 0.020 . 1 . . . . . 79 GLY H . 27447 1 594 . 1 1 79 79 GLY C C 13 175.897 0.3 . 1 . . . . . 79 GLY C . 27447 1 595 . 1 1 79 79 GLY CA C 13 46.284 0.3 . 1 . . . . . 79 GLY CA . 27447 1 596 . 1 1 79 79 GLY N N 15 106.530 0.3 . 1 . . . . . 79 GLY N . 27447 1 597 . 1 1 80 80 MET H H 1 8.229 0.020 . 1 . . . . . 80 MET H . 27447 1 598 . 1 1 80 80 MET HE1 H 1 1.979 0.020 . 1 . . . . . 80 MET HE . 27447 1 599 . 1 1 80 80 MET HE2 H 1 1.979 0.020 . 1 . . . . . 80 MET HE . 27447 1 600 . 1 1 80 80 MET HE3 H 1 1.979 0.020 . 1 . . . . . 80 MET HE . 27447 1 601 . 1 1 80 80 MET C C 13 174.307 0.3 . 1 . . . . . 80 MET C . 27447 1 602 . 1 1 80 80 MET CA C 13 55.738 0.3 . 1 . . . . . 80 MET CA . 27447 1 603 . 1 1 80 80 MET CB C 13 34.109 0.3 . 1 . . . . . 80 MET CB . 27447 1 604 . 1 1 80 80 MET CE C 13 18.797 0.3 . 1 . . . . . 80 MET CE . 27447 1 605 . 1 1 80 80 MET N N 15 116.175 0.3 . 1 . . . . . 80 MET N . 27447 1 606 . 1 1 81 81 LEU H H 1 6.702 0.020 . 1 . . . . . 81 LEU H . 27447 1 607 . 1 1 81 81 LEU HD11 H 1 0.545 0.020 . 1 . . . . . 81 LEU HD1 . 27447 1 608 . 1 1 81 81 LEU HD12 H 1 0.545 0.020 . 1 . . . . . 81 LEU HD1 . 27447 1 609 . 1 1 81 81 LEU HD13 H 1 0.545 0.020 . 1 . . . . . 81 LEU HD1 . 27447 1 610 . 1 1 81 81 LEU HD21 H 1 0.747 0.020 . 1 . . . . . 81 LEU HD2 . 27447 1 611 . 1 1 81 81 LEU HD22 H 1 0.747 0.020 . 1 . . . . . 81 LEU HD2 . 27447 1 612 . 1 1 81 81 LEU HD23 H 1 0.747 0.020 . 1 . . . . . 81 LEU HD2 . 27447 1 613 . 1 1 81 81 LEU C C 13 175.326 0.3 . 1 . . . . . 81 LEU C . 27447 1 614 . 1 1 81 81 LEU CA C 13 52.670 0.3 . 1 . . . . . 81 LEU CA . 27447 1 615 . 1 1 81 81 LEU CB C 13 47.837 0.3 . 1 . . . . . 81 LEU CB . 27447 1 616 . 1 1 81 81 LEU CG C 13 26.901 0.3 . 1 . . . . . 81 LEU CG . 27447 1 617 . 1 1 81 81 LEU CD1 C 13 26.868 0.3 . 1 . . . . . 81 LEU CD1 . 27447 1 618 . 1 1 81 81 LEU CD2 C 13 24.930 0.3 . 1 . . . . . 81 LEU CD2 . 27447 1 619 . 1 1 81 81 LEU N N 15 114.042 0.3 . 1 . . . . . 81 LEU N . 27447 1 620 . 1 1 82 82 GLU H H 1 9.034 0.020 . 1 . . . . . 82 GLU H . 27447 1 621 . 1 1 82 82 GLU C C 13 175.313 0.3 . 1 . . . . . 82 GLU C . 27447 1 622 . 1 1 82 82 GLU CA C 13 54.336 0.3 . 1 . . . . . 82 GLU CA . 27447 1 623 . 1 1 82 82 GLU CB C 13 32.740 0.3 . 1 . . . . . 82 GLU CB . 27447 1 624 . 1 1 82 82 GLU N N 15 119.579 0.3 . 1 . . . . . 82 GLU N . 27447 1 625 . 1 1 83 83 THR H H 1 8.403 0.020 . 1 . . . . . 83 THR H . 27447 1 626 . 1 1 83 83 THR C C 13 174.580 0.3 . 1 . . . . . 83 THR C . 27447 1 627 . 1 1 83 83 THR CA C 13 61.375 0.3 . 1 . . . . . 83 THR CA . 27447 1 628 . 1 1 83 83 THR CB C 13 70.171 0.3 . 1 . . . . . 83 THR CB . 27447 1 629 . 1 1 83 83 THR N N 15 114.288 0.3 . 1 . . . . . 83 THR N . 27447 1 630 . 1 1 84 84 SER H H 1 8.415 0.020 . 1 . . . . . 84 SER H . 27447 1 631 . 1 1 84 84 SER C C 13 174.083 0.3 . 1 . . . . . 84 SER C . 27447 1 632 . 1 1 84 84 SER CA C 13 57.806 0.3 . 1 . . . . . 84 SER CA . 27447 1 633 . 1 1 84 84 SER CB C 13 64.435 0.3 . 1 . . . . . 84 SER CB . 27447 1 634 . 1 1 84 84 SER N N 15 117.943 0.3 . 1 . . . . . 84 SER N . 27447 1 635 . 1 1 85 85 LYS H H 1 8.352 0.020 . 1 . . . . . 85 LYS H . 27447 1 636 . 1 1 85 85 LYS C C 13 176.593 0.3 . 1 . . . . . 85 LYS C . 27447 1 637 . 1 1 85 85 LYS CA C 13 56.312 0.3 . 1 . . . . . 85 LYS CA . 27447 1 638 . 1 1 85 85 LYS CB C 13 33.039 0.3 . 1 . . . . . 85 LYS CB . 27447 1 639 . 1 1 85 85 LYS N N 15 123.283 0.3 . 1 . . . . . 85 LYS N . 27447 1 640 . 1 1 86 86 ASP H H 1 8.297 0.020 . 1 . . . . . 86 ASP H . 27447 1 641 . 1 1 86 86 ASP C C 13 176.382 0.3 . 1 . . . . . 86 ASP C . 27447 1 642 . 1 1 86 86 ASP CA C 13 54.923 0.3 . 1 . . . . . 86 ASP CA . 27447 1 643 . 1 1 86 86 ASP CB C 13 42.052 0.3 . 1 . . . . . 86 ASP CB . 27447 1 644 . 1 1 86 86 ASP N N 15 122.067 0.3 . 1 . . . . . 86 ASP N . 27447 1 645 . 1 1 87 87 SER H H 1 8.050 0.020 . 1 . . . . . 87 SER H . 27447 1 646 . 1 1 87 87 SER C C 13 174.990 0.3 . 1 . . . . . 87 SER C . 27447 1 647 . 1 1 87 87 SER CA C 13 59.730 0.3 . 1 . . . . . 87 SER CA . 27447 1 648 . 1 1 87 87 SER CB C 13 63.605 0.3 . 1 . . . . . 87 SER CB . 27447 1 649 . 1 1 87 87 SER N N 15 117.654 0.3 . 1 . . . . . 87 SER N . 27447 1 650 . 1 1 88 88 LYS H H 1 8.311 0.020 . 1 . . . . . 88 LYS H . 27447 1 651 . 1 1 88 88 LYS C C 13 176.531 0.3 . 1 . . . . . 88 LYS C . 27447 1 652 . 1 1 88 88 LYS CA C 13 57.507 0.3 . 1 . . . . . 88 LYS CA . 27447 1 653 . 1 1 88 88 LYS CB C 13 33.386 0.3 . 1 . . . . . 88 LYS CB . 27447 1 654 . 1 1 88 88 LYS N N 15 122.473 0.3 . 1 . . . . . 88 LYS N . 27447 1 655 . 1 1 89 89 ASP H H 1 8.002 0.020 . 1 . . . . . 89 ASP H . 27447 1 656 . 1 1 89 89 ASP C C 13 175.388 0.3 . 1 . . . . . 89 ASP C . 27447 1 657 . 1 1 89 89 ASP CA C 13 54.009 0.3 . 1 . . . . . 89 ASP CA . 27447 1 658 . 1 1 89 89 ASP CB C 13 41.522 0.3 . 1 . . . . . 89 ASP CB . 27447 1 659 . 1 1 89 89 ASP N N 15 119.579 0.3 . 1 . . . . . 89 ASP N . 27447 1 660 . 1 1 90 90 ALA H H 1 8.181 0.020 . 1 . . . . . 90 ALA H . 27447 1 661 . 1 1 90 90 ALA HB1 H 1 1.415 0.020 . 1 . . . . . 90 ALA HB . 27447 1 662 . 1 1 90 90 ALA HB2 H 1 1.415 0.020 . 1 . . . . . 90 ALA HB . 27447 1 663 . 1 1 90 90 ALA HB3 H 1 1.415 0.020 . 1 . . . . . 90 ALA HB . 27447 1 664 . 1 1 90 90 ALA C C 13 177.563 0.3 . 1 . . . . . 90 ALA C . 27447 1 665 . 1 1 90 90 ALA CA C 13 53.650 0.3 . 1 . . . . . 90 ALA CA . 27447 1 666 . 1 1 90 90 ALA CB C 13 18.679 0.3 . 1 . . . . . 90 ALA CB . 27447 1 667 . 1 1 90 90 ALA N N 15 125.317 0.3 . 1 . . . . . 90 ALA N . 27447 1 668 . 1 1 91 91 ARG H H 1 8.194 0.020 . 1 . . . . . 91 ARG H . 27447 1 669 . 1 1 91 91 ARG C C 13 176.718 0.3 . 1 . . . . . 91 ARG C . 27447 1 670 . 1 1 91 91 ARG CA C 13 57.238 0.3 . 1 . . . . . 91 ARG CA . 27447 1 671 . 1 1 91 91 ARG CB C 13 30.279 0.3 . 1 . . . . . 91 ARG CB . 27447 1 672 . 1 1 91 91 ARG N N 15 116.429 0.3 . 1 . . . . . 91 ARG N . 27447 1 673 . 1 1 92 92 VAL H H 1 7.685 0.020 . 1 . . . . . 92 VAL H . 27447 1 674 . 1 1 92 92 VAL HG11 H 1 0.656 0.020 . 1 . . . . . 92 VAL HG1 . 27447 1 675 . 1 1 92 92 VAL HG12 H 1 0.656 0.020 . 1 . . . . . 92 VAL HG1 . 27447 1 676 . 1 1 92 92 VAL HG13 H 1 0.656 0.020 . 1 . . . . . 92 VAL HG1 . 27447 1 677 . 1 1 92 92 VAL HG21 H 1 0.795 0.020 . 1 . . . . . 92 VAL HG2 . 27447 1 678 . 1 1 92 92 VAL HG22 H 1 0.795 0.020 . 1 . . . . . 92 VAL HG2 . 27447 1 679 . 1 1 92 92 VAL HG23 H 1 0.795 0.020 . 1 . . . . . 92 VAL HG2 . 27447 1 680 . 1 1 92 92 VAL C C 13 173.884 0.3 . 1 . . . . . 92 VAL C . 27447 1 681 . 1 1 92 92 VAL CA C 13 62.424 0.3 . 1 . . . . . 92 VAL CA . 27447 1 682 . 1 1 92 92 VAL CB C 13 32.348 0.3 . 1 . . . . . 92 VAL CB . 27447 1 683 . 1 1 92 92 VAL CG1 C 13 21.160 0.3 . 1 . . . . . 92 VAL CG1 . 27447 1 684 . 1 1 92 92 VAL CG2 C 13 20.422 0.3 . 1 . . . . . 92 VAL CG2 . 27447 1 685 . 1 1 92 92 VAL N N 15 120.338 0.3 . 1 . . . . . 92 VAL N . 27447 1 686 . 1 1 93 93 ILE H H 1 7.568 0.020 . 1 . . . . . 93 ILE H . 27447 1 687 . 1 1 93 93 ILE HD11 H 1 0.708 0.020 . 1 . . . . . 93 ILE HD1 . 27447 1 688 . 1 1 93 93 ILE HD12 H 1 0.708 0.020 . 1 . . . . . 93 ILE HD1 . 27447 1 689 . 1 1 93 93 ILE HD13 H 1 0.708 0.020 . 1 . . . . . 93 ILE HD1 . 27447 1 690 . 1 1 93 93 ILE C C 13 174.692 0.3 . 1 . . . . . 93 ILE C . 27447 1 691 . 1 1 93 93 ILE CA C 13 60.075 0.3 . 1 . . . . . 93 ILE CA . 27447 1 692 . 1 1 93 93 ILE CB C 13 39.112 0.3 . 1 . . . . . 93 ILE CB . 27447 1 693 . 1 1 93 93 ILE CG1 C 13 27.032 0.3 . 1 . . . . . 93 ILE CG1 . 27447 1 694 . 1 1 93 93 ILE CD1 C 13 12.221 0.3 . 1 . . . . . 93 ILE CD1 . 27447 1 695 . 1 1 93 93 ILE N N 15 125.416 0.3 . 1 . . . . . 93 ILE N . 27447 1 696 . 1 1 94 94 PHE H H 1 8.174 0.020 . 1 . . . . . 94 PHE H . 27447 1 697 . 1 1 94 94 PHE C C 13 174.319 0.3 . 1 . . . . . 94 PHE C . 27447 1 698 . 1 1 94 94 PHE CA C 13 56.324 0.3 . 1 . . . . . 94 PHE CA . 27447 1 699 . 1 1 94 94 PHE CB C 13 40.979 0.3 . 1 . . . . . 94 PHE CB . 27447 1 700 . 1 1 94 94 PHE N N 15 124.250 0.3 . 1 . . . . . 94 PHE N . 27447 1 701 . 1 1 95 95 TYR H H 1 8.470 0.020 . 1 . . . . . 95 TYR H . 27447 1 702 . 1 1 95 95 TYR C C 13 174.891 0.3 . 1 . . . . . 95 TYR C . 27447 1 703 . 1 1 95 95 TYR CA C 13 57.956 0.3 . 1 . . . . . 95 TYR CA . 27447 1 704 . 1 1 95 95 TYR CB C 13 41.686 0.3 . 1 . . . . . 95 TYR CB . 27447 1 705 . 1 1 95 95 TYR N N 15 119.274 0.3 . 1 . . . . . 95 TYR N . 27447 1 706 . 1 1 96 96 GLN H H 1 8.807 0.020 . 1 . . . . . 96 GLN H . 27447 1 707 . 1 1 96 96 GLN C C 13 174.655 0.3 . 1 . . . . . 96 GLN C . 27447 1 708 . 1 1 96 96 GLN CA C 13 53.662 0.3 . 1 . . . . . 96 GLN CA . 27447 1 709 . 1 1 96 96 GLN CB C 13 32.449 0.3 . 1 . . . . . 96 GLN CB . 27447 1 710 . 1 1 96 96 GLN N N 15 118.559 0.3 . 1 . . . . . 96 GLN N . 27447 1 711 . 1 1 97 97 LEU H H 1 8.524 0.020 . 1 . . . . . 97 LEU H . 27447 1 712 . 1 1 97 97 LEU HD11 H 1 0.830 0.020 . 1 . . . . . 97 LEU HD1 . 27447 1 713 . 1 1 97 97 LEU HD12 H 1 0.830 0.020 . 1 . . . . . 97 LEU HD1 . 27447 1 714 . 1 1 97 97 LEU HD13 H 1 0.830 0.020 . 1 . . . . . 97 LEU HD1 . 27447 1 715 . 1 1 97 97 LEU HD21 H 1 0.795 0.020 . 1 . . . . . 97 LEU HD2 . 27447 1 716 . 1 1 97 97 LEU HD22 H 1 0.795 0.020 . 1 . . . . . 97 LEU HD2 . 27447 1 717 . 1 1 97 97 LEU HD23 H 1 0.795 0.020 . 1 . . . . . 97 LEU HD2 . 27447 1 718 . 1 1 97 97 LEU C C 13 178.321 0.3 . 1 . . . . . 97 LEU C . 27447 1 719 . 1 1 97 97 LEU CA C 13 57.250 0.3 . 1 . . . . . 97 LEU CA . 27447 1 720 . 1 1 97 97 LEU CB C 13 42.039 0.3 . 1 . . . . . 97 LEU CB . 27447 1 721 . 1 1 97 97 LEU CD1 C 13 24.769 0.3 . 1 . . . . . 97 LEU CD1 . 27447 1 722 . 1 1 97 97 LEU CD2 C 13 25.483 0.3 . 1 . . . . . 97 LEU CD2 . 27447 1 723 . 1 1 97 97 LEU N N 15 123.236 0.3 . 1 . . . . . 97 LEU N . 27447 1 724 . 1 1 98 98 THR H H 1 7.200 0.020 . 1 . . . . . 98 THR H . 27447 1 725 . 1 1 98 98 THR C C 13 176.096 0.3 . 1 . . . . . 98 THR C . 27447 1 726 . 1 1 98 98 THR CA C 13 60.063 0.3 . 1 . . . . . 98 THR CA . 27447 1 727 . 1 1 98 98 THR CB C 13 71.012 0.3 . 1 . . . . . 98 THR CB . 27447 1 728 . 1 1 98 98 THR N N 15 110.700 0.3 . 1 . . . . . 98 THR N . 27447 1 729 . 1 1 99 99 ASP H H 1 8.715 0.020 . 1 . . . . . 99 ASP H . 27447 1 730 . 1 1 99 99 ASP C C 13 179.116 0.3 . 1 . . . . . 99 ASP C . 27447 1 731 . 1 1 99 99 ASP CA C 13 58.002 0.3 . 1 . . . . . 99 ASP CA . 27447 1 732 . 1 1 99 99 ASP CB C 13 40.172 0.3 . 1 . . . . . 99 ASP CB . 27447 1 733 . 1 1 99 99 ASP N N 15 119.325 0.3 . 1 . . . . . 99 ASP N . 27447 1 734 . 1 1 100 100 LEU H H 1 7.651 0.020 . 1 . . . . . 100 LEU H . 27447 1 735 . 1 1 100 100 LEU HD11 H 1 0.951 0.020 . 1 . . . . . 100 LEU HD1 . 27447 1 736 . 1 1 100 100 LEU HD12 H 1 0.951 0.020 . 1 . . . . . 100 LEU HD1 . 27447 1 737 . 1 1 100 100 LEU HD13 H 1 0.951 0.020 . 1 . . . . . 100 LEU HD1 . 27447 1 738 . 1 1 100 100 LEU HD21 H 1 0.890 0.020 . 1 . . . . . 100 LEU HD2 . 27447 1 739 . 1 1 100 100 LEU HD22 H 1 0.890 0.020 . 1 . . . . . 100 LEU HD2 . 27447 1 740 . 1 1 100 100 LEU HD23 H 1 0.890 0.020 . 1 . . . . . 100 LEU HD2 . 27447 1 741 . 1 1 100 100 LEU C C 13 177.078 0.3 . 1 . . . . . 100 LEU C . 27447 1 742 . 1 1 100 100 LEU CA C 13 57.146 0.3 . 1 . . . . . 100 LEU CA . 27447 1 743 . 1 1 100 100 LEU CB C 13 42.342 0.3 . 1 . . . . . 100 LEU CB . 27447 1 744 . 1 1 100 100 LEU CG C 13 26.689 0.3 . 1 . . . . . 100 LEU CG . 27447 1 745 . 1 1 100 100 LEU CD1 C 13 23.811 0.3 . 1 . . . . . 100 LEU CD1 . 27447 1 746 . 1 1 100 100 LEU CD2 C 13 23.939 0.3 . 1 . . . . . 100 LEU CD2 . 27447 1 747 . 1 1 100 100 LEU N N 15 119.386 0.3 . 1 . . . . . 100 LEU N . 27447 1 748 . 1 1 101 101 ALA H H 1 7.039 0.020 . 1 . . . . . 101 ALA H . 27447 1 749 . 1 1 101 101 ALA HB1 H 1 1.783 0.020 . 1 . . . . . 101 ALA HB . 27447 1 750 . 1 1 101 101 ALA HB2 H 1 1.783 0.020 . 1 . . . . . 101 ALA HB . 27447 1 751 . 1 1 101 101 ALA HB3 H 1 1.783 0.020 . 1 . . . . . 101 ALA HB . 27447 1 752 . 1 1 101 101 ALA C C 13 179.911 0.3 . 1 . . . . . 101 ALA C . 27447 1 753 . 1 1 101 101 ALA CA C 13 52.979 0.3 . 1 . . . . . 101 ALA CA . 27447 1 754 . 1 1 101 101 ALA CB C 13 23.135 0.3 . 1 . . . . . 101 ALA CB . 27447 1 755 . 1 1 101 101 ALA N N 15 116.482 0.3 . 1 . . . . . 101 ALA N . 27447 1 756 . 1 1 102 102 ARG H H 1 7.402 0.020 . 1 . . . . . 102 ARG H . 27447 1 757 . 1 1 102 102 ARG C C 13 177.046 0.3 . 1 . . . . . 102 ARG C . 27447 1 758 . 1 1 102 102 ARG CA C 13 62.320 0.3 . 1 . . . . . 102 ARG CA . 27447 1 759 . 1 1 102 102 ARG CB C 13 27.144 0.3 . 1 . . . . . 102 ARG CB . 27447 1 760 . 1 1 102 102 ARG N N 15 118.616 0.3 . 1 . . . . . 102 ARG N . 27447 1 761 . 1 1 103 103 PRO C C 13 179.141 0.3 . 1 . . . . . 103 PRO C . 27447 1 762 . 1 1 103 103 PRO CA C 13 64.857 0.3 . 1 . . . . . 103 PRO CA . 27447 1 763 . 1 1 103 103 PRO CB C 13 30.688 0.3 . 1 . . . . . 103 PRO CB . 27447 1 764 . 1 1 104 104 ILE H H 1 6.971 0.020 . 1 . . . . . 104 ILE H . 27447 1 765 . 1 1 104 104 ILE HD11 H 1 0.952 0.020 . 1 . . . . . 104 ILE HD1 . 27447 1 766 . 1 1 104 104 ILE HD12 H 1 0.952 0.020 . 1 . . . . . 104 ILE HD1 . 27447 1 767 . 1 1 104 104 ILE HD13 H 1 0.952 0.020 . 1 . . . . . 104 ILE HD1 . 27447 1 768 . 1 1 104 104 ILE C C 13 177.339 0.3 . 1 . . . . . 104 ILE C . 27447 1 769 . 1 1 104 104 ILE CA C 13 64.414 0.3 . 1 . . . . . 104 ILE CA . 27447 1 770 . 1 1 104 104 ILE CB C 13 37.549 0.3 . 1 . . . . . 104 ILE CB . 27447 1 771 . 1 1 104 104 ILE CG1 C 13 28.235 0.3 . 1 . . . . . 104 ILE CG1 . 27447 1 772 . 1 1 104 104 ILE CD1 C 13 13.865 0.3 . 1 . . . . . 104 ILE CD1 . 27447 1 773 . 1 1 104 104 ILE N N 15 120.139 0.3 . 1 . . . . . 104 ILE N . 27447 1 774 . 1 1 105 105 ALA H H 1 7.839 0.020 . 1 . . . . . 105 ALA H . 27447 1 775 . 1 1 105 105 ALA HB1 H 1 1.395 0.020 . 1 . . . . . 105 ALA HB . 27447 1 776 . 1 1 105 105 ALA HB2 H 1 1.395 0.020 . 1 . . . . . 105 ALA HB . 27447 1 777 . 1 1 105 105 ALA HB3 H 1 1.395 0.020 . 1 . . . . . 105 ALA HB . 27447 1 778 . 1 1 105 105 ALA C C 13 179.700 0.3 . 1 . . . . . 105 ALA C . 27447 1 779 . 1 1 105 105 ALA CA C 13 56.103 0.3 . 1 . . . . . 105 ALA CA . 27447 1 780 . 1 1 105 105 ALA CB C 13 18.345 0.3 . 1 . . . . . 105 ALA CB . 27447 1 781 . 1 1 105 105 ALA N N 15 121.933 0.3 . 1 . . . . . 105 ALA N . 27447 1 782 . 1 1 106 106 GLU H H 1 7.724 0.020 . 1 . . . . . 106 GLU H . 27447 1 783 . 1 1 106 106 GLU C C 13 178.519 0.3 . 1 . . . . . 106 GLU C . 27447 1 784 . 1 1 106 106 GLU CA C 13 59.244 0.3 . 1 . . . . . 106 GLU CA . 27447 1 785 . 1 1 106 106 GLU CB C 13 29.222 0.3 . 1 . . . . . 106 GLU CB . 27447 1 786 . 1 1 106 106 GLU N N 15 115.631 0.3 . 1 . . . . . 106 GLU N . 27447 1 787 . 1 1 107 107 GLU H H 1 8.088 0.020 . 1 . . . . . 107 GLU H . 27447 1 788 . 1 1 107 107 GLU C C 13 179.190 0.3 . 1 . . . . . 107 GLU C . 27447 1 789 . 1 1 107 107 GLU CA C 13 60.973 0.3 . 1 . . . . . 107 GLU CA . 27447 1 790 . 1 1 107 107 GLU CB C 13 27.418 0.3 . 1 . . . . . 107 GLU CB . 27447 1 791 . 1 1 107 107 GLU N N 15 123.552 0.3 . 1 . . . . . 107 GLU N . 27447 1 792 . 1 1 108 108 HIS H H 1 8.854 0.020 . 1 . . . . . 108 HIS H . 27447 1 793 . 1 1 108 108 HIS C C 13 177.911 0.3 . 1 . . . . . 108 HIS C . 27447 1 794 . 1 1 108 108 HIS CA C 13 60.671 0.3 . 1 . . . . . 108 HIS CA . 27447 1 795 . 1 1 108 108 HIS CB C 13 28.598 0.3 . 1 . . . . . 108 HIS CB . 27447 1 796 . 1 1 108 108 HIS N N 15 121.500 0.3 . 1 . . . . . 108 HIS N . 27447 1 797 . 1 1 109 109 HIS H H 1 8.443 0.020 . 1 . . . . . 109 HIS H . 27447 1 798 . 1 1 109 109 HIS C C 13 178.109 0.3 . 1 . . . . . 109 HIS C . 27447 1 799 . 1 1 109 109 HIS CA C 13 60.364 0.3 . 1 . . . . . 109 HIS CA . 27447 1 800 . 1 1 109 109 HIS CB C 13 28.382 0.3 . 1 . . . . . 109 HIS CB . 27447 1 801 . 1 1 109 109 HIS N N 15 118.893 0.3 . 1 . . . . . 109 HIS N . 27447 1 802 . 1 1 110 110 HIS H H 1 8.950 0.020 . 1 . . . . . 110 HIS H . 27447 1 803 . 1 1 110 110 HIS C C 13 176.705 0.3 . 1 . . . . . 110 HIS C . 27447 1 804 . 1 1 110 110 HIS CA C 13 58.725 0.3 . 1 . . . . . 110 HIS CA . 27447 1 805 . 1 1 110 110 HIS CB C 13 28.080 0.3 . 1 . . . . . 110 HIS CB . 27447 1 806 . 1 1 110 110 HIS N N 15 120.492 0.3 . 1 . . . . . 110 HIS N . 27447 1 807 . 1 1 111 111 HIS H H 1 9.017 0.020 . 1 . . . . . 111 HIS H . 27447 1 808 . 1 1 111 111 HIS C C 13 181.452 0.3 . 1 . . . . . 111 HIS C . 27447 1 809 . 1 1 111 111 HIS CA C 13 57.827 0.3 . 1 . . . . . 111 HIS CA . 27447 1 810 . 1 1 111 111 HIS CB C 13 31.958 0.3 . 1 . . . . . 111 HIS CB . 27447 1 811 . 1 1 111 111 HIS N N 15 125.621 0.3 . 1 . . . . . 111 HIS N . 27447 1 812 . 1 1 112 112 HIS H H 1 8.241 0.020 . 1 . . . . . 112 HIS H . 27447 1 813 . 1 1 112 112 HIS C C 13 177.861 0.3 . 1 . . . . . 112 HIS C . 27447 1 814 . 1 1 112 112 HIS CA C 13 61.531 0.3 . 1 . . . . . 112 HIS CA . 27447 1 815 . 1 1 112 112 HIS CB C 13 28.241 0.3 . 1 . . . . . 112 HIS CB . 27447 1 816 . 1 1 112 112 HIS N N 15 122.138 0.3 . 1 . . . . . 112 HIS N . 27447 1 817 . 1 1 113 113 GLU H H 1 8.406 0.020 . 1 . . . . . 113 GLU H . 27447 1 818 . 1 1 113 113 GLU C C 13 178.681 0.3 . 1 . . . . . 113 GLU C . 27447 1 819 . 1 1 113 113 GLU CA C 13 60.220 0.3 . 1 . . . . . 113 GLU CA . 27447 1 820 . 1 1 113 113 GLU CB C 13 29.354 0.3 . 1 . . . . . 113 GLU CB . 27447 1 821 . 1 1 113 113 GLU N N 15 122.537 0.3 . 1 . . . . . 113 GLU N . 27447 1 822 . 1 1 114 114 HIS H H 1 8.932 0.020 . 1 . . . . . 114 HIS H . 27447 1 823 . 1 1 114 114 HIS C C 13 177.500 0.3 . 1 . . . . . 114 HIS C . 27447 1 824 . 1 1 114 114 HIS CA C 13 59.030 0.3 . 1 . . . . . 114 HIS CA . 27447 1 825 . 1 1 114 114 HIS CB C 13 29.061 0.3 . 1 . . . . . 114 HIS CB . 27447 1 826 . 1 1 114 114 HIS N N 15 118.452 0.3 . 1 . . . . . 114 HIS N . 27447 1 827 . 1 1 115 115 THR H H 1 7.747 0.020 . 1 . . . . . 115 THR H . 27447 1 828 . 1 1 115 115 THR C C 13 173.748 0.3 . 1 . . . . . 115 THR C . 27447 1 829 . 1 1 115 115 THR CA C 13 68.026 0.3 . 1 . . . . . 115 THR CA . 27447 1 830 . 1 1 115 115 THR CB C 13 69.348 0.3 . 1 . . . . . 115 THR CB . 27447 1 831 . 1 1 115 115 THR N N 15 119.837 0.3 . 1 . . . . . 115 THR N . 27447 1 832 . 1 1 116 116 LEU H H 1 7.579 0.020 . 1 . . . . . 116 LEU H . 27447 1 833 . 1 1 116 116 LEU HD11 H 1 0.971 0.020 . 1 . . . . . 116 LEU HD1 . 27447 1 834 . 1 1 116 116 LEU HD12 H 1 0.971 0.020 . 1 . . . . . 116 LEU HD1 . 27447 1 835 . 1 1 116 116 LEU HD13 H 1 0.971 0.020 . 1 . . . . . 116 LEU HD1 . 27447 1 836 . 1 1 116 116 LEU HD21 H 1 0.944 0.020 . 1 . . . . . 116 LEU HD2 . 27447 1 837 . 1 1 116 116 LEU HD22 H 1 0.944 0.020 . 1 . . . . . 116 LEU HD2 . 27447 1 838 . 1 1 116 116 LEU HD23 H 1 0.944 0.020 . 1 . . . . . 116 LEU HD2 . 27447 1 839 . 1 1 116 116 LEU C C 13 179.315 0.3 . 1 . . . . . 116 LEU C . 27447 1 840 . 1 1 116 116 LEU CA C 13 58.637 0.3 . 1 . . . . . 116 LEU CA . 27447 1 841 . 1 1 116 116 LEU CB C 13 41.107 0.3 . 1 . . . . . 116 LEU CB . 27447 1 842 . 1 1 116 116 LEU CG C 13 27.184 0.3 . 1 . . . . . 116 LEU CG . 27447 1 843 . 1 1 116 116 LEU CD1 C 13 24.994 0.3 . 1 . . . . . 116 LEU CD1 . 27447 1 844 . 1 1 116 116 LEU CD2 C 13 23.236 0.3 . 1 . . . . . 116 LEU CD2 . 27447 1 845 . 1 1 116 116 LEU N N 15 120.400 0.3 . 1 . . . . . 116 LEU N . 27447 1 846 . 1 1 117 117 LEU H H 1 8.160 0.020 . 1 . . . . . 117 LEU H . 27447 1 847 . 1 1 117 117 LEU HD11 H 1 0.859 0.020 . 1 . . . . . 117 LEU HD1 . 27447 1 848 . 1 1 117 117 LEU HD12 H 1 0.859 0.020 . 1 . . . . . 117 LEU HD1 . 27447 1 849 . 1 1 117 117 LEU HD13 H 1 0.859 0.020 . 1 . . . . . 117 LEU HD1 . 27447 1 850 . 1 1 117 117 LEU HD21 H 1 0.860 0.020 . 1 . . . . . 117 LEU HD2 . 27447 1 851 . 1 1 117 117 LEU HD22 H 1 0.860 0.020 . 1 . . . . . 117 LEU HD2 . 27447 1 852 . 1 1 117 117 LEU HD23 H 1 0.860 0.020 . 1 . . . . . 117 LEU HD2 . 27447 1 853 . 1 1 117 117 LEU C C 13 180.023 0.3 . 1 . . . . . 117 LEU C . 27447 1 854 . 1 1 117 117 LEU CA C 13 57.946 0.3 . 1 . . . . . 117 LEU CA . 27447 1 855 . 1 1 117 117 LEU CB C 13 41.107 0.3 . 1 . . . . . 117 LEU CB . 27447 1 856 . 1 1 117 117 LEU CG C 13 26.689 0.3 . 1 . . . . . 117 LEU CG . 27447 1 857 . 1 1 117 117 LEU CD1 C 13 24.428 0.3 . 1 . . . . . 117 LEU CD1 . 27447 1 858 . 1 1 117 117 LEU CD2 C 13 23.347 0.3 . 1 . . . . . 117 LEU CD2 . 27447 1 859 . 1 1 117 117 LEU N N 15 118.401 0.3 . 1 . . . . . 117 LEU N . 27447 1 860 . 1 1 118 118 THR H H 1 7.546 0.020 . 1 . . . . . 118 THR H . 27447 1 861 . 1 1 118 118 THR C C 13 176.432 0.3 . 1 . . . . . 118 THR C . 27447 1 862 . 1 1 118 118 THR CA C 13 67.544 0.3 . 1 . . . . . 118 THR CA . 27447 1 863 . 1 1 118 118 THR CB C 13 72.018 0.3 . 1 . . . . . 118 THR CB . 27447 1 864 . 1 1 118 118 THR N N 15 119.009 0.3 . 1 . . . . . 118 THR N . 27447 1 865 . 1 1 119 119 TYR H H 1 7.510 0.020 . 1 . . . . . 119 TYR H . 27447 1 866 . 1 1 119 119 TYR C C 13 178.532 0.3 . 1 . . . . . 119 TYR C . 27447 1 867 . 1 1 119 119 TYR CA C 13 58.277 0.3 . 1 . . . . . 119 TYR CA . 27447 1 868 . 1 1 119 119 TYR CB C 13 35.735 0.3 . 1 . . . . . 119 TYR CB . 27447 1 869 . 1 1 119 119 TYR N N 15 122.248 0.3 . 1 . . . . . 119 TYR N . 27447 1 870 . 1 1 120 120 GLU H H 1 8.417 0.020 . 1 . . . . . 120 GLU H . 27447 1 871 . 1 1 120 120 GLU C C 13 178.258 0.3 . 1 . . . . . 120 GLU C . 27447 1 872 . 1 1 120 120 GLU CA C 13 60.041 0.3 . 1 . . . . . 120 GLU CA . 27447 1 873 . 1 1 120 120 GLU CB C 13 28.895 0.3 . 1 . . . . . 120 GLU CB . 27447 1 874 . 1 1 120 120 GLU N N 15 121.256 0.3 . 1 . . . . . 120 GLU N . 27447 1 875 . 1 1 121 121 GLN H H 1 8.002 0.020 . 1 . . . . . 121 GLN H . 27447 1 876 . 1 1 121 121 GLN C C 13 179.414 0.3 . 1 . . . . . 121 GLN C . 27447 1 877 . 1 1 121 121 GLN CA C 13 59.152 0.3 . 1 . . . . . 121 GLN CA . 27447 1 878 . 1 1 121 121 GLN CB C 13 27.798 0.3 . 1 . . . . . 121 GLN CB . 27447 1 879 . 1 1 121 121 GLN N N 15 120.747 0.3 . 1 . . . . . 121 GLN N . 27447 1 880 . 1 1 122 122 VAL H H 1 8.016 0.020 . 1 . . . . . 122 VAL H . 27447 1 881 . 1 1 122 122 VAL HG11 H 1 1.011 0.020 . 1 . . . . . 122 VAL HG1 . 27447 1 882 . 1 1 122 122 VAL HG12 H 1 1.011 0.020 . 1 . . . . . 122 VAL HG1 . 27447 1 883 . 1 1 122 122 VAL HG13 H 1 1.011 0.020 . 1 . . . . . 122 VAL HG1 . 27447 1 884 . 1 1 122 122 VAL HG21 H 1 1.123 0.020 . 1 . . . . . 122 VAL HG2 . 27447 1 885 . 1 1 122 122 VAL HG22 H 1 1.123 0.020 . 1 . . . . . 122 VAL HG2 . 27447 1 886 . 1 1 122 122 VAL HG23 H 1 1.123 0.020 . 1 . . . . . 122 VAL HG2 . 27447 1 887 . 1 1 122 122 VAL C C 13 177.973 0.3 . 1 . . . . . 122 VAL C . 27447 1 888 . 1 1 122 122 VAL CA C 13 66.648 0.3 . 1 . . . . . 122 VAL CA . 27447 1 889 . 1 1 122 122 VAL CB C 13 31.380 0.3 . 1 . . . . . 122 VAL CB . 27447 1 890 . 1 1 122 122 VAL CG1 C 13 21.460 0.3 . 1 . . . . . 122 VAL CG1 . 27447 1 891 . 1 1 122 122 VAL CG2 C 13 22.652 0.3 . 1 . . . . . 122 VAL CG2 . 27447 1 892 . 1 1 122 122 VAL N N 15 120.442 0.3 . 1 . . . . . 122 VAL N . 27447 1 893 . 1 1 123 123 ALA H H 1 8.350 0.020 . 1 . . . . . 123 ALA H . 27447 1 894 . 1 1 123 123 ALA HB1 H 1 1.509 0.020 . 1 . . . . . 123 ALA HB . 27447 1 895 . 1 1 123 123 ALA HB2 H 1 1.509 0.020 . 1 . . . . . 123 ALA HB . 27447 1 896 . 1 1 123 123 ALA HB3 H 1 1.509 0.020 . 1 . . . . . 123 ALA HB . 27447 1 897 . 1 1 123 123 ALA C C 13 178.631 0.3 . 1 . . . . . 123 ALA C . 27447 1 898 . 1 1 123 123 ALA CA C 13 56.110 0.3 . 1 . . . . . 123 ALA CA . 27447 1 899 . 1 1 123 123 ALA CB C 13 18.476 0.3 . 1 . . . . . 123 ALA CB . 27447 1 900 . 1 1 123 123 ALA N N 15 120.231 0.3 . 1 . . . . . 123 ALA N . 27447 1 901 . 1 1 124 124 THR H H 1 7.912 0.020 . 1 . . . . . 124 THR H . 27447 1 902 . 1 1 124 124 THR C C 13 175.276 0.3 . 1 . . . . . 124 THR C . 27447 1 903 . 1 1 124 124 THR CA C 13 64.375 0.3 . 1 . . . . . 124 THR CA . 27447 1 904 . 1 1 124 124 THR CB C 13 70.390 0.3 . 1 . . . . . 124 THR CB . 27447 1 905 . 1 1 124 124 THR N N 15 105.614 0.3 . 1 . . . . . 124 THR N . 27447 1 906 . 1 1 125 125 GLN H H 1 7.527 0.020 . 1 . . . . . 125 GLN H . 27447 1 907 . 1 1 125 125 GLN C C 13 174.379 0.3 . 1 . . . . . 125 GLN C . 27447 1 908 . 1 1 125 125 GLN CA C 13 56.814 0.3 . 1 . . . . . 125 GLN CA . 27447 1 909 . 1 1 125 125 GLN CB C 13 27.604 0.3 . 1 . . . . . 125 GLN CB . 27447 1 910 . 1 1 125 125 GLN N N 15 119.526 0.3 . 1 . . . . . 125 GLN N . 27447 1 911 . 1 1 126 126 PHE H H 1 7.765 0.020 . 1 . . . . . 126 PHE H . 27447 1 912 . 1 1 126 126 PHE C C 13 175.922 0.3 . 1 . . . . . 126 PHE C . 27447 1 913 . 1 1 126 126 PHE CA C 13 57.434 0.3 . 1 . . . . . 126 PHE CA . 27447 1 914 . 1 1 126 126 PHE CB C 13 40.352 0.3 . 1 . . . . . 126 PHE CB . 27447 1 915 . 1 1 126 126 PHE N N 15 119.469 0.3 . 1 . . . . . 126 PHE N . 27447 1 916 . 1 1 127 127 THR H H 1 9.494 0.020 . 1 . . . . . 127 THR H . 27447 1 917 . 1 1 127 127 THR C C 13 178.856 0.3 . 1 . . . . . 127 THR C . 27447 1 918 . 1 1 127 127 THR CA C 13 61.282 0.3 . 1 . . . . . 127 THR CA . 27447 1 919 . 1 1 127 127 THR CB C 13 68.865 0.3 . 1 . . . . . 127 THR CB . 27447 1 920 . 1 1 127 127 THR N N 15 117.142 0.3 . 1 . . . . . 127 THR N . 27447 1 921 . 1 1 128 128 PRO C C 13 179.451 0.3 . 1 . . . . . 128 PRO C . 27447 1 922 . 1 1 128 128 PRO CA C 13 66.351 0.3 . 1 . . . . . 128 PRO CA . 27447 1 923 . 1 1 128 128 PRO CB C 13 30.679 0.3 . 1 . . . . . 128 PRO CB . 27447 1 924 . 1 1 129 129 ASN H H 1 8.502 0.020 . 1 . . . . . 129 ASN H . 27447 1 925 . 1 1 129 129 ASN C C 13 178.669 0.3 . 1 . . . . . 129 ASN C . 27447 1 926 . 1 1 129 129 ASN CA C 13 56.683 0.3 . 1 . . . . . 129 ASN CA . 27447 1 927 . 1 1 129 129 ASN CB C 13 38.222 0.3 . 1 . . . . . 129 ASN CB . 27447 1 928 . 1 1 129 129 ASN N N 15 115.528 0.3 . 1 . . . . . 129 ASN N . 27447 1 929 . 1 1 130 130 GLU H H 1 7.811 0.020 . 1 . . . . . 130 GLU H . 27447 1 930 . 1 1 130 130 GLU C C 13 179.091 0.3 . 1 . . . . . 130 GLU C . 27447 1 931 . 1 1 130 130 GLU CA C 13 59.610 0.3 . 1 . . . . . 130 GLU CA . 27447 1 932 . 1 1 130 130 GLU CB C 13 30.315 0.3 . 1 . . . . . 130 GLU CB . 27447 1 933 . 1 1 130 130 GLU N N 15 122.152 0.3 . 1 . . . . . 130 GLU N . 27447 1 934 . 1 1 131 131 GLN H H 1 9.013 0.020 . 1 . . . . . 131 GLN H . 27447 1 935 . 1 1 131 131 GLN C C 13 177.886 0.3 . 1 . . . . . 131 GLN C . 27447 1 936 . 1 1 131 131 GLN CA C 13 59.953 0.3 . 1 . . . . . 131 GLN CA . 27447 1 937 . 1 1 131 131 GLN CB C 13 27.733 0.3 . 1 . . . . . 131 GLN CB . 27447 1 938 . 1 1 131 131 GLN N N 15 118.055 0.3 . 1 . . . . . 131 GLN N . 27447 1 939 . 1 1 132 132 LYS H H 1 7.316 0.020 . 1 . . . . . 132 LYS H . 27447 1 940 . 1 1 132 132 LYS C C 13 179.563 0.3 . 1 . . . . . 132 LYS C . 27447 1 941 . 1 1 132 132 LYS CA C 13 59.586 0.3 . 1 . . . . . 132 LYS CA . 27447 1 942 . 1 1 132 132 LYS CB C 13 31.864 0.3 . 1 . . . . . 132 LYS CB . 27447 1 943 . 1 1 132 132 LYS N N 15 117.801 0.3 . 1 . . . . . 132 LYS N . 27447 1 944 . 1 1 133 133 VAL H H 1 7.217 0.020 . 1 . . . . . 133 VAL H . 27447 1 945 . 1 1 133 133 VAL HG11 H 1 0.772 0.020 . 1 . . . . . 133 VAL HG1 . 27447 1 946 . 1 1 133 133 VAL HG12 H 1 0.772 0.020 . 1 . . . . . 133 VAL HG1 . 27447 1 947 . 1 1 133 133 VAL HG13 H 1 0.772 0.020 . 1 . . . . . 133 VAL HG1 . 27447 1 948 . 1 1 133 133 VAL HG21 H 1 1.227 0.020 . 1 . . . . . 133 VAL HG2 . 27447 1 949 . 1 1 133 133 VAL HG22 H 1 1.227 0.020 . 1 . . . . . 133 VAL HG2 . 27447 1 950 . 1 1 133 133 VAL HG23 H 1 1.227 0.020 . 1 . . . . . 133 VAL HG2 . 27447 1 951 . 1 1 133 133 VAL C C 13 177.401 0.3 . 1 . . . . . 133 VAL C . 27447 1 952 . 1 1 133 133 VAL CA C 13 66.873 0.3 . 1 . . . . . 133 VAL CA . 27447 1 953 . 1 1 133 133 VAL CB C 13 31.412 0.3 . 1 . . . . . 133 VAL CB . 27447 1 954 . 1 1 133 133 VAL CG1 C 13 21.476 0.3 . 1 . . . . . 133 VAL CG1 . 27447 1 955 . 1 1 133 133 VAL CG2 C 13 22.776 0.3 . 1 . . . . . 133 VAL CG2 . 27447 1 956 . 1 1 133 133 VAL N N 15 121.511 0.3 . 1 . . . . . 133 VAL N . 27447 1 957 . 1 1 134 134 ILE H H 1 7.605 0.020 . 1 . . . . . 134 ILE H . 27447 1 958 . 1 1 134 134 ILE HD11 H 1 -0.441 0.020 . 1 . . . . . 134 ILE HD1 . 27447 1 959 . 1 1 134 134 ILE HD12 H 1 -0.441 0.020 . 1 . . . . . 134 ILE HD1 . 27447 1 960 . 1 1 134 134 ILE HD13 H 1 -0.441 0.020 . 1 . . . . . 134 ILE HD1 . 27447 1 961 . 1 1 134 134 ILE C C 13 177.488 0.3 . 1 . . . . . 134 ILE C . 27447 1 962 . 1 1 134 134 ILE CA C 13 65.391 0.3 . 1 . . . . . 134 ILE CA . 27447 1 963 . 1 1 134 134 ILE CB C 13 36.447 0.3 . 1 . . . . . 134 ILE CB . 27447 1 964 . 1 1 134 134 ILE CG1 C 13 28.306 0.3 . 1 . . . . . 134 ILE CG1 . 27447 1 965 . 1 1 134 134 ILE CD1 C 13 12.105 0.3 . 1 . . . . . 134 ILE CD1 . 27447 1 966 . 1 1 134 134 ILE N N 15 119.326 0.3 . 1 . . . . . 134 ILE N . 27447 1 967 . 1 1 135 135 GLN H H 1 8.305 0.020 . 1 . . . . . 135 GLN H . 27447 1 968 . 1 1 135 135 GLN C C 13 178.656 0.3 . 1 . . . . . 135 GLN C . 27447 1 969 . 1 1 135 135 GLN CA C 13 60.314 0.3 . 1 . . . . . 135 GLN CA . 27447 1 970 . 1 1 135 135 GLN CB C 13 29.476 0.3 . 1 . . . . . 135 GLN CB . 27447 1 971 . 1 1 135 135 GLN N N 15 118.786 0.3 . 1 . . . . . 135 GLN N . 27447 1 972 . 1 1 136 136 ARG H H 1 7.871 0.020 . 1 . . . . . 136 ARG H . 27447 1 973 . 1 1 136 136 ARG C C 13 179.166 0.3 . 1 . . . . . 136 ARG C . 27447 1 974 . 1 1 136 136 ARG CA C 13 59.965 0.3 . 1 . . . . . 136 ARG CA . 27447 1 975 . 1 1 136 136 ARG CB C 13 30.476 0.3 . 1 . . . . . 136 ARG CB . 27447 1 976 . 1 1 136 136 ARG N N 15 120.388 0.3 . 1 . . . . . 136 ARG N . 27447 1 977 . 1 1 137 137 PHE H H 1 8.304 0.020 . 1 . . . . . 137 PHE H . 27447 1 978 . 1 1 137 137 PHE C C 13 175.139 0.3 . 1 . . . . . 137 PHE C . 27447 1 979 . 1 1 137 137 PHE CA C 13 61.500 0.3 . 1 . . . . . 137 PHE CA . 27447 1 980 . 1 1 137 137 PHE CB C 13 37.475 0.3 . 1 . . . . . 137 PHE CB . 27447 1 981 . 1 1 137 137 PHE N N 15 122.220 0.3 . 1 . . . . . 137 PHE N . 27447 1 982 . 1 1 138 138 LEU H H 1 8.407 0.020 . 1 . . . . . 138 LEU H . 27447 1 983 . 1 1 138 138 LEU HD11 H 1 0.395 0.020 . 1 . . . . . 138 LEU HD1 . 27447 1 984 . 1 1 138 138 LEU HD12 H 1 0.395 0.020 . 1 . . . . . 138 LEU HD1 . 27447 1 985 . 1 1 138 138 LEU HD13 H 1 0.395 0.020 . 1 . . . . . 138 LEU HD1 . 27447 1 986 . 1 1 138 138 LEU HD21 H 1 -0.224 0.020 . 1 . . . . . 138 LEU HD2 . 27447 1 987 . 1 1 138 138 LEU HD22 H 1 -0.224 0.020 . 1 . . . . . 138 LEU HD2 . 27447 1 988 . 1 1 138 138 LEU HD23 H 1 -0.224 0.020 . 1 . . . . . 138 LEU HD2 . 27447 1 989 . 1 1 138 138 LEU C C 13 179.091 0.3 . 1 . . . . . 138 LEU C . 27447 1 990 . 1 1 138 138 LEU CA C 13 58.128 0.3 . 1 . . . . . 138 LEU CA . 27447 1 991 . 1 1 138 138 LEU CB C 13 40.062 0.3 . 1 . . . . . 138 LEU CB . 27447 1 992 . 1 1 138 138 LEU CG C 13 25.274 0.3 . 1 . . . . . 138 LEU CG . 27447 1 993 . 1 1 138 138 LEU CD1 C 13 25.573 0.3 . 1 . . . . . 138 LEU CD1 . 27447 1 994 . 1 1 138 138 LEU CD2 C 13 19.605 0.3 . 1 . . . . . 138 LEU CD2 . 27447 1 995 . 1 1 138 138 LEU N N 15 119.421 0.3 . 1 . . . . . 138 LEU N . 27447 1 996 . 1 1 139 139 THR H H 1 7.727 0.020 . 1 . . . . . 139 THR H . 27447 1 997 . 1 1 139 139 THR C C 13 176.680 0.3 . 1 . . . . . 139 THR C . 27447 1 998 . 1 1 139 139 THR CA C 13 66.630 0.3 . 1 . . . . . 139 THR CA . 27447 1 999 . 1 1 139 139 THR CB C 13 69.092 0.3 . 1 . . . . . 139 THR CB . 27447 1 1000 . 1 1 139 139 THR N N 15 114.147 0.3 . 1 . . . . . 139 THR N . 27447 1 1001 . 1 1 140 140 ALA H H 1 8.046 0.020 . 1 . . . . . 140 ALA H . 27447 1 1002 . 1 1 140 140 ALA HB1 H 1 1.592 0.020 . 1 . . . . . 140 ALA HB . 27447 1 1003 . 1 1 140 140 ALA HB2 H 1 1.592 0.020 . 1 . . . . . 140 ALA HB . 27447 1 1004 . 1 1 140 140 ALA HB3 H 1 1.592 0.020 . 1 . . . . . 140 ALA HB . 27447 1 1005 . 1 1 140 140 ALA C C 13 180.135 0.3 . 1 . . . . . 140 ALA C . 27447 1 1006 . 1 1 140 140 ALA CA C 13 54.922 0.3 . 1 . . . . . 140 ALA CA . 27447 1 1007 . 1 1 140 140 ALA CB C 13 18.223 0.3 . 1 . . . . . 140 ALA CB . 27447 1 1008 . 1 1 140 140 ALA N N 15 125.159 0.3 . 1 . . . . . 140 ALA N . 27447 1 1009 . 1 1 141 141 LEU H H 1 8.334 0.020 . 1 . . . . . 141 LEU H . 27447 1 1010 . 1 1 141 141 LEU HD11 H 1 0.869 0.020 . 1 . . . . . 141 LEU HD1 . 27447 1 1011 . 1 1 141 141 LEU HD12 H 1 0.869 0.020 . 1 . . . . . 141 LEU HD1 . 27447 1 1012 . 1 1 141 141 LEU HD13 H 1 0.869 0.020 . 1 . . . . . 141 LEU HD1 . 27447 1 1013 . 1 1 141 141 LEU HD21 H 1 0.765 0.020 . 1 . . . . . 141 LEU HD2 . 27447 1 1014 . 1 1 141 141 LEU HD22 H 1 0.765 0.020 . 1 . . . . . 141 LEU HD2 . 27447 1 1015 . 1 1 141 141 LEU HD23 H 1 0.765 0.020 . 1 . . . . . 141 LEU HD2 . 27447 1 1016 . 1 1 141 141 LEU C C 13 179.178 0.3 . 1 . . . . . 141 LEU C . 27447 1 1017 . 1 1 141 141 LEU CA C 13 57.967 0.3 . 1 . . . . . 141 LEU CA . 27447 1 1018 . 1 1 141 141 LEU CB C 13 41.200 0.3 . 1 . . . . . 141 LEU CB . 27447 1 1019 . 1 1 141 141 LEU CG C 13 26.841 0.3 . 1 . . . . . 141 LEU CG . 27447 1 1020 . 1 1 141 141 LEU CD1 C 13 23.251 0.3 . 1 . . . . . 141 LEU CD1 . 27447 1 1021 . 1 1 141 141 LEU CD2 C 13 26.261 0.3 . 1 . . . . . 141 LEU CD2 . 27447 1 1022 . 1 1 141 141 LEU N N 15 117.715 0.3 . 1 . . . . . 141 LEU N . 27447 1 1023 . 1 1 142 142 VAL H H 1 8.378 0.020 . 1 . . . . . 142 VAL H . 27447 1 1024 . 1 1 142 142 VAL HG11 H 1 1.059 0.020 . 1 . . . . . 142 VAL HG1 . 27447 1 1025 . 1 1 142 142 VAL HG12 H 1 1.059 0.020 . 1 . . . . . 142 VAL HG1 . 27447 1 1026 . 1 1 142 142 VAL HG13 H 1 1.059 0.020 . 1 . . . . . 142 VAL HG1 . 27447 1 1027 . 1 1 142 142 VAL HG21 H 1 1.087 0.020 . 1 . . . . . 142 VAL HG2 . 27447 1 1028 . 1 1 142 142 VAL HG22 H 1 1.087 0.020 . 1 . . . . . 142 VAL HG2 . 27447 1 1029 . 1 1 142 142 VAL HG23 H 1 1.087 0.020 . 1 . . . . . 142 VAL HG2 . 27447 1 1030 . 1 1 142 142 VAL C C 13 177.687 0.3 . 1 . . . . . 142 VAL C . 27447 1 1031 . 1 1 142 142 VAL CA C 13 66.390 0.3 . 1 . . . . . 142 VAL CA . 27447 1 1032 . 1 1 142 142 VAL CB C 13 30.968 0.3 . 1 . . . . . 142 VAL CB . 27447 1 1033 . 1 1 142 142 VAL CG1 C 13 20.665 0.3 . 1 . . . . . 142 VAL CG1 . 27447 1 1034 . 1 1 142 142 VAL CG2 C 13 23.555 0.3 . 1 . . . . . 142 VAL CG2 . 27447 1 1035 . 1 1 142 142 VAL N N 15 118.504 0.3 . 1 . . . . . 142 VAL N . 27447 1 1036 . 1 1 143 143 GLY H H 1 7.453 0.020 . 1 . . . . . 143 GLY H . 27447 1 1037 . 1 1 143 143 GLY C C 13 175.077 0.3 . 1 . . . . . 143 GLY C . 27447 1 1038 . 1 1 143 143 GLY CA C 13 46.594 0.3 . 1 . . . . . 143 GLY CA . 27447 1 1039 . 1 1 143 143 GLY N N 15 105.408 0.3 . 1 . . . . . 143 GLY N . 27447 1 1040 . 1 1 144 144 GLU H H 1 7.344 0.020 . 1 . . . . . 144 GLU H . 27447 1 1041 . 1 1 144 144 GLU C C 13 177.326 0.3 . 1 . . . . . 144 GLU C . 27447 1 1042 . 1 1 144 144 GLU CA C 13 56.040 0.3 . 1 . . . . . 144 GLU CA . 27447 1 1043 . 1 1 144 144 GLU CB C 13 29.412 0.3 . 1 . . . . . 144 GLU CB . 27447 1 1044 . 1 1 144 144 GLU N N 15 115.822 0.3 . 1 . . . . . 144 GLU N . 27447 1 1045 . 1 1 145 145 ILE H H 1 7.335 0.020 . 1 . . . . . 145 ILE H . 27447 1 1046 . 1 1 145 145 ILE HD11 H 1 0.728 0.020 . 1 . . . . . 145 ILE HD1 . 27447 1 1047 . 1 1 145 145 ILE HD12 H 1 0.728 0.020 . 1 . . . . . 145 ILE HD1 . 27447 1 1048 . 1 1 145 145 ILE HD13 H 1 0.728 0.020 . 1 . . . . . 145 ILE HD1 . 27447 1 1049 . 1 1 145 145 ILE C C 13 174.319 0.3 . 1 . . . . . 145 ILE C . 27447 1 1050 . 1 1 145 145 ILE CA C 13 62.834 0.3 . 1 . . . . . 145 ILE CA . 27447 1 1051 . 1 1 145 145 ILE CB C 13 38.157 0.3 . 1 . . . . . 145 ILE CB . 27447 1 1052 . 1 1 145 145 ILE CG1 C 13 26.961 0.3 . 1 . . . . . 145 ILE CG1 . 27447 1 1053 . 1 1 145 145 ILE CD1 C 13 13.716 0.3 . 1 . . . . . 145 ILE CD1 . 27447 1 1054 . 1 1 145 145 ILE N N 15 116.344 0.3 . 1 . . . . . 145 ILE N . 27447 1 1055 . 1 1 146 146 LYS H H 1 7.321 0.020 . 1 . . . . . 146 LYS H . 27447 1 1056 . 1 1 146 146 LYS C C 13 172.247 0.3 . 1 . . . . . 146 LYS C . 27447 1 1057 . 1 1 146 146 LYS CA C 13 57.731 0.3 . 1 . . . . . 146 LYS CA . 27447 1 1058 . 1 1 146 146 LYS CB C 13 32.994 0.3 . 1 . . . . . 146 LYS CB . 27447 1 1059 . 1 1 146 146 LYS N N 15 125.472 0.3 . 1 . . . . . 146 LYS N . 27447 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 27447 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details ; Residues 12, 18, 19, 29, 40, 41, 51, 61, 86, 92, 134, 135, 137, and 141 should be excluded or used with caution due to resonance overlap. ; _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 14 '2D heteronuclear NOE' . . . 27447 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $SPARKY . . 27447 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLN N N 15 . 1 1 3 3 GLN H H 1 0.5401 0.0105 . . . . . . . . . . 27447 1 2 . 1 1 4 4 LEU N N 15 . 1 1 4 4 LEU H H 1 0.7386 0.0105 . . . . . . . . . . 27447 1 3 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.6764 0.0094 . . . . . . . . . . 27447 1 4 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 0.6408 0.0031 . . . . . . . . . . 27447 1 5 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 0.6785 0.0127 . . . . . . . . . . 27447 1 6 . 1 1 8 8 ILE N N 15 . 1 1 8 8 ILE H H 1 0.7948 0.0334 . . . . . . . . . . 27447 1 7 . 1 1 9 9 ASN N N 15 . 1 1 9 9 ASN H H 1 0.7656 0.0536 . . . . . . . . . . 27447 1 8 . 1 1 10 10 ALA N N 15 . 1 1 10 10 ALA H H 1 0.7907 0.0068 . . . . . . . . . . 27447 1 9 . 1 1 11 11 PHE N N 15 . 1 1 11 11 PHE H H 1 0.7752 0.0596 . . . . . . . . . . 27447 1 10 . 1 1 12 12 LEU N N 15 . 1 1 12 12 LEU H H 1 0.7686 0.0021 . . . . . . . . . . 27447 1 11 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.8409 0.0572 . . . . . . . . . . 27447 1 12 . 1 1 14 14 GLU N N 15 . 1 1 14 14 GLU H H 1 0.8885 0.0499 . . . . . . . . . . 27447 1 13 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.9489 0.0089 . . . . . . . . . . 27447 1 14 . 1 1 16 16 ILE N N 15 . 1 1 16 16 ILE H H 1 0.7926 0.0211 . . . . . . . . . . 27447 1 15 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 0.7401 0.0480 . . . . . . . . . . 27447 1 16 . 1 1 18 18 GLN N N 15 . 1 1 18 18 GLN H H 1 0.7869 0.0144 . . . . . . . . . . 27447 1 17 . 1 1 19 19 ALA N N 15 . 1 1 19 19 ALA H H 1 0.7284 0.0173 . . . . . . . . . . 27447 1 18 . 1 1 20 20 GLU N N 15 . 1 1 20 20 GLU H H 1 0.7466 0.0209 . . . . . . . . . . 27447 1 19 . 1 1 21 21 ASN N N 15 . 1 1 21 21 ASN H H 1 0.6177 0.0323 . . . . . . . . . . 27447 1 20 . 1 1 22 22 GLN N N 15 . 1 1 22 22 GLN H H 1 0.5682 0.0155 . . . . . . . . . . 27447 1 21 . 1 1 23 23 HIS N N 15 . 1 1 23 23 HIS H H 1 0.5632 0.0030 . . . . . . . . . . 27447 1 22 . 1 1 24 24 GLU N N 15 . 1 1 24 24 GLU H H 1 0.5903 0.0094 . . . . . . . . . . 27447 1 23 . 1 1 25 25 ILE N N 15 . 1 1 25 25 ILE H H 1 0.7749 0.0314 . . . . . . . . . . 27447 1 24 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 0.6783 0.0086 . . . . . . . . . . 27447 1 25 . 1 1 27 27 ILE N N 15 . 1 1 27 27 ILE H H 1 0.6962 0.0144 . . . . . . . . . . 27447 1 26 . 1 1 28 28 GLY N N 15 . 1 1 28 28 GLY H H 1 0.6660 0.0134 . . . . . . . . . . 27447 1 27 . 1 1 29 29 HIS N N 15 . 1 1 29 29 HIS H H 1 0.5196 0.0051 . . . . . . . . . . 27447 1 28 . 1 1 30 30 CYS N N 15 . 1 1 30 30 CYS H H 1 0.5224 0.0257 . . . . . . . . . . 27447 1 29 . 1 1 31 31 THR N N 15 . 1 1 31 31 THR H H 1 0.5594 0.0048 . . . . . . . . . . 27447 1 30 . 1 1 32 32 SER N N 15 . 1 1 32 32 SER H H 1 0.6719 0.0221 . . . . . . . . . . 27447 1 31 . 1 1 33 33 GLU N N 15 . 1 1 33 33 GLU H H 1 0.4866 0.0044 . . . . . . . . . . 27447 1 32 . 1 1 34 34 VAL N N 15 . 1 1 34 34 VAL H H 1 0.3768 0.0100 . . . . . . . . . . 27447 1 33 . 1 1 35 35 ALA N N 15 . 1 1 35 35 ALA H H 1 0.4937 0.0108 . . . . . . . . . . 27447 1 34 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.4748 0.0267 . . . . . . . . . . 27447 1 35 . 1 1 37 37 THR N N 15 . 1 1 37 37 THR H H 1 0.5915 0.0252 . . . . . . . . . . 27447 1 36 . 1 1 38 38 ASN N N 15 . 1 1 38 38 ASN H H 1 0.7201 0.0043 . . . . . . . . . . 27447 1 37 . 1 1 39 39 THR N N 15 . 1 1 39 39 THR H H 1 0.6377 0.0492 . . . . . . . . . . 27447 1 38 . 1 1 40 40 GLN N N 15 . 1 1 40 40 GLN H H 1 0.7566 0.0241 . . . . . . . . . . 27447 1 39 . 1 1 41 41 GLU N N 15 . 1 1 41 41 GLU H H 1 0.6371 0.0017 . . . . . . . . . . 27447 1 40 . 1 1 42 42 HIS N N 15 . 1 1 42 42 HIS H H 1 0.8012 0.0243 . . . . . . . . . . 27447 1 41 . 1 1 43 43 ILE N N 15 . 1 1 43 43 ILE H H 1 0.8460 0.0502 . . . . . . . . . . 27447 1 42 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.7446 0.0260 . . . . . . . . . . 27447 1 43 . 1 1 45 45 MET N N 15 . 1 1 45 45 MET H H 1 0.7826 0.0030 . . . . . . . . . . 27447 1 44 . 1 1 46 46 LEU N N 15 . 1 1 46 46 LEU H H 1 0.6519 0.0169 . . . . . . . . . . 27447 1 45 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.6961 0.0015 . . . . . . . . . . 27447 1 46 . 1 1 48 48 SER N N 15 . 1 1 48 48 SER H H 1 0.7218 0.0033 . . . . . . . . . . 27447 1 47 . 1 1 49 49 GLU N N 15 . 1 1 49 49 GLU H H 1 0.4480 0.0282 . . . . . . . . . . 27447 1 48 . 1 1 50 50 GLU N N 15 . 1 1 50 50 GLU H H 1 0.5857 0.0319 . . . . . . . . . . 27447 1 49 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.4368 0.0134 . . . . . . . . . . 27447 1 50 . 1 1 52 52 LEU N N 15 . 1 1 52 52 LEU H H 1 0.4019 0.0072 . . . . . . . . . . 27447 1 51 . 1 1 53 53 THR N N 15 . 1 1 53 53 THR H H 1 0.6461 0.0058 . . . . . . . . . . 27447 1 52 . 1 1 54 54 ASN N N 15 . 1 1 54 54 ASN H H 1 0.6294 9.5233 . . . . . . . . . . 27447 1 53 . 1 1 55 55 SER N N 15 . 1 1 55 55 SER H H 1 0.6406 0.0344 . . . . . . . . . . 27447 1 54 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.6656 0.0050 . . . . . . . . . . 27447 1 55 . 1 1 57 57 LEU N N 15 . 1 1 57 57 LEU H H 1 0.6844 0.0168 . . . . . . . . . . 27447 1 56 . 1 1 58 58 ALA N N 15 . 1 1 58 58 ALA H H 1 0.8138 0.0130 . . . . . . . . . . 27447 1 57 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.7420 0.0050 . . . . . . . . . . 27447 1 58 . 1 1 60 60 ARG N N 15 . 1 1 60 60 ARG H H 1 0.7889 0.0037 . . . . . . . . . . 27447 1 59 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.7986 0.0273 . . . . . . . . . . 27447 1 60 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.6583 0 . . . . . . . . . . 27447 1 61 . 1 1 63 63 VAL N N 15 . 1 1 63 63 VAL H H 1 0.7531 0.0114 . . . . . . . . . . 27447 1 62 . 1 1 64 64 SER N N 15 . 1 1 64 64 SER H H 1 0.5781 0.0062 . . . . . . . . . . 27447 1 63 . 1 1 65 65 GLN N N 15 . 1 1 65 65 GLN H H 1 0.6208 0.0086 . . . . . . . . . . 27447 1 64 . 1 1 66 66 ALA N N 15 . 1 1 66 66 ALA H H 1 0.5301 0.0067 . . . . . . . . . . 27447 1 65 . 1 1 67 67 ALA N N 15 . 1 1 67 67 ALA H H 1 0.6695 0.0043 . . . . . . . . . . 27447 1 66 . 1 1 68 68 VAL N N 15 . 1 1 68 68 VAL H H 1 0.6856 0.0228 . . . . . . . . . . 27447 1 67 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.5705 0.0050 . . . . . . . . . . 27447 1 68 . 1 1 70 70 LYS N N 15 . 1 1 70 70 LYS H H 1 0.8093 0.0313 . . . . . . . . . . 27447 1 69 . 1 1 71 71 ALA N N 15 . 1 1 71 71 ALA H H 1 0.6797 0.0498 . . . . . . . . . . 27447 1 70 . 1 1 72 72 ILE N N 15 . 1 1 72 72 ILE H H 1 0.7412 0.0236 . . . . . . . . . . 27447 1 71 . 1 1 73 73 LYS N N 15 . 1 1 73 73 LYS H H 1 0.8305 0.0088 . . . . . . . . . . 27447 1 72 . 1 1 74 74 SER N N 15 . 1 1 74 74 SER H H 1 0.7137 0.0592 . . . . . . . . . . 27447 1 73 . 1 1 75 75 LEU N N 15 . 1 1 75 75 LEU H H 1 0.8274 0.0070 . . . . . . . . . . 27447 1 74 . 1 1 76 76 VAL N N 15 . 1 1 76 76 VAL H H 1 0.7602 0.0402 . . . . . . . . . . 27447 1 75 . 1 1 77 77 LYS N N 15 . 1 1 77 77 LYS H H 1 0.8858 0.0076 . . . . . . . . . . 27447 1 76 . 1 1 78 78 GLU N N 15 . 1 1 78 78 GLU H H 1 0.8416 0.0176 . . . . . . . . . . 27447 1 77 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.7906 0.0122 . . . . . . . . . . 27447 1 78 . 1 1 80 80 MET N N 15 . 1 1 80 80 MET H H 1 0.7567 0.0086 . . . . . . . . . . 27447 1 79 . 1 1 81 81 LEU N N 15 . 1 1 81 81 LEU H H 1 0.9508 0.0421 . . . . . . . . . . 27447 1 80 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.8348 0.0116 . . . . . . . . . . 27447 1 81 . 1 1 83 83 THR N N 15 . 1 1 83 83 THR H H 1 0.5748 0.0221 . . . . . . . . . . 27447 1 82 . 1 1 84 84 SER N N 15 . 1 1 84 84 SER H H 1 0.5734 0.0129 . . . . . . . . . . 27447 1 83 . 1 1 85 85 LYS N N 15 . 1 1 85 85 LYS H H 1 0.3061 0.0094 . . . . . . . . . . 27447 1 84 . 1 1 86 86 ASP N N 15 . 1 1 86 86 ASP H H 1 0.2673 0.0111 . . . . . . . . . . 27447 1 85 . 1 1 87 87 SER N N 15 . 1 1 87 87 SER H H 1 0.2843 0.0016 . . . . . . . . . . 27447 1 86 . 1 1 88 88 LYS N N 15 . 1 1 88 88 LYS H H 1 0.2680 0.0086 . . . . . . . . . . 27447 1 87 . 1 1 89 89 ASP N N 15 . 1 1 89 89 ASP H H 1 0.2874 0.0091 . . . . . . . . . . 27447 1 88 . 1 1 90 90 ALA N N 15 . 1 1 90 90 ALA H H 1 0.3163 0.0104 . . . . . . . . . . 27447 1 89 . 1 1 91 91 ARG N N 15 . 1 1 91 91 ARG H H 1 0.3744 0.0013 . . . . . . . . . . 27447 1 90 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.4217 0.0076 . . . . . . . . . . 27447 1 91 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.3615 0.0088 . . . . . . . . . . 27447 1 92 . 1 1 94 94 PHE N N 15 . 1 1 94 94 PHE H H 1 0.5663 0.0031 . . . . . . . . . . 27447 1 93 . 1 1 95 95 TYR N N 15 . 1 1 95 95 TYR H H 1 0.6321 0.0069 . . . . . . . . . . 27447 1 94 . 1 1 96 96 GLN N N 15 . 1 1 96 96 GLN H H 1 0.7988 0.0270 . . . . . . . . . . 27447 1 95 . 1 1 97 97 LEU N N 15 . 1 1 97 97 LEU H H 1 0.6751 0.0161 . . . . . . . . . . 27447 1 96 . 1 1 98 98 THR N N 15 . 1 1 98 98 THR H H 1 0.6448 0.0088 . . . . . . . . . . 27447 1 97 . 1 1 99 99 ASP N N 15 . 1 1 99 99 ASP H H 1 0.7544 9.2602 . . . . . . . . . . 27447 1 98 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.7179 0.0070 . . . . . . . . . . 27447 1 99 . 1 1 101 101 ALA N N 15 . 1 1 101 101 ALA H H 1 0.6616 0.0076 . . . . . . . . . . 27447 1 100 . 1 1 102 102 ARG N N 15 . 1 1 102 102 ARG H H 1 0.8047 0.0177 . . . . . . . . . . 27447 1 101 . 1 1 104 104 ILE N N 15 . 1 1 104 104 ILE H H 1 0.9388 0.0405 . . . . . . . . . . 27447 1 102 . 1 1 105 105 ALA N N 15 . 1 1 105 105 ALA H H 1 0.7958 0.0271 . . . . . . . . . . 27447 1 103 . 1 1 106 106 GLU N N 15 . 1 1 106 106 GLU H H 1 0.8760 0.0288 . . . . . . . . . . 27447 1 104 . 1 1 107 107 GLU N N 15 . 1 1 107 107 GLU H H 1 0.7148 0.0074 . . . . . . . . . . 27447 1 105 . 1 1 108 108 HIS N N 15 . 1 1 108 108 HIS H H 1 0.9428 0.0651 . . . . . . . . . . 27447 1 106 . 1 1 109 109 HIS N N 15 . 1 1 109 109 HIS H H 1 0.7929 0.0242 . . . . . . . . . . 27447 1 107 . 1 1 110 110 HIS N N 15 . 1 1 110 110 HIS H H 1 0.8279 0.0215 . . . . . . . . . . 27447 1 108 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.8038 0.0480 . . . . . . . . . . 27447 1 109 . 1 1 112 112 HIS N N 15 . 1 1 112 112 HIS H H 1 0.7655 0.0202 . . . . . . . . . . 27447 1 110 . 1 1 113 113 GLU N N 15 . 1 1 113 113 GLU H H 1 0.7523 0.0043 . . . . . . . . . . 27447 1 111 . 1 1 114 114 HIS N N 15 . 1 1 114 114 HIS H H 1 0.9098 0.0347 . . . . . . . . . . 27447 1 112 . 1 1 115 115 THR N N 15 . 1 1 115 115 THR H H 1 0.7346 0.0053 . . . . . . . . . . 27447 1 113 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.7360 5.3123 . . . . . . . . . . 27447 1 114 . 1 1 117 117 LEU N N 15 . 1 1 117 117 LEU H H 1 0.7330 0.0261 . . . . . . . . . . 27447 1 115 . 1 1 118 118 THR N N 15 . 1 1 118 118 THR H H 1 0.6448 0.0018 . . . . . . . . . . 27447 1 116 . 1 1 119 119 TYR N N 15 . 1 1 119 119 TYR H H 1 0.7670 0.0112 . . . . . . . . . . 27447 1 117 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.7197 0.0422 . . . . . . . . . . 27447 1 118 . 1 1 121 121 GLN N N 15 . 1 1 121 121 GLN H H 1 0.6306 0.0241 . . . . . . . . . . 27447 1 119 . 1 1 122 122 VAL N N 15 . 1 1 122 122 VAL H H 1 0.7016 0.0359 . . . . . . . . . . 27447 1 120 . 1 1 123 123 ALA N N 15 . 1 1 123 123 ALA H H 1 0.6958 0.0066 . . . . . . . . . . 27447 1 121 . 1 1 124 124 THR N N 15 . 1 1 124 124 THR H H 1 0.7093 0.0147 . . . . . . . . . . 27447 1 122 . 1 1 125 125 GLN N N 15 . 1 1 125 125 GLN H H 1 0.6677 0.0395 . . . . . . . . . . 27447 1 123 . 1 1 126 126 PHE N N 15 . 1 1 126 126 PHE H H 1 0.7743 0.0498 . . . . . . . . . . 27447 1 124 . 1 1 127 127 THR N N 15 . 1 1 127 127 THR H H 1 0.7083 0.0043 . . . . . . . . . . 27447 1 125 . 1 1 129 129 ASN N N 15 . 1 1 129 129 ASN H H 1 0.7032 0.0014 . . . . . . . . . . 27447 1 126 . 1 1 130 130 GLU N N 15 . 1 1 130 130 GLU H H 1 0.7170 0.0424 . . . . . . . . . . 27447 1 127 . 1 1 131 131 GLN N N 15 . 1 1 131 131 GLN H H 1 0.8692 0.0657 . . . . . . . . . . 27447 1 128 . 1 1 132 132 LYS N N 15 . 1 1 132 132 LYS H H 1 0.6557 0.0305 . . . . . . . . . . 27447 1 129 . 1 1 133 133 VAL N N 15 . 1 1 133 133 VAL H H 1 0.7593 0.0287 . . . . . . . . . . 27447 1 130 . 1 1 134 134 ILE N N 15 . 1 1 134 134 ILE H H 1 0.7589 0.0126 . . . . . . . . . . 27447 1 131 . 1 1 135 135 GLN N N 15 . 1 1 135 135 GLN H H 1 0.8562 0.0153 . . . . . . . . . . 27447 1 132 . 1 1 136 136 ARG N N 15 . 1 1 136 136 ARG H H 1 0.8900 0.0023 . . . . . . . . . . 27447 1 133 . 1 1 137 137 PHE N N 15 . 1 1 137 137 PHE H H 1 0.3703 0.0064 . . . . . . . . . . 27447 1 134 . 1 1 138 138 LEU N N 15 . 1 1 138 138 LEU H H 1 0.7949 0.0151 . . . . . . . . . . 27447 1 135 . 1 1 139 139 THR N N 15 . 1 1 139 139 THR H H 1 0.8470 0.0336 . . . . . . . . . . 27447 1 136 . 1 1 140 140 ALA N N 15 . 1 1 140 140 ALA H H 1 0.7960 0.0349 . . . . . . . . . . 27447 1 137 . 1 1 141 141 LEU N N 15 . 1 1 141 141 LEU H H 1 0.5326 0.0163 . . . . . . . . . . 27447 1 138 . 1 1 142 142 VAL N N 15 . 1 1 142 142 VAL H H 1 0.7709 0.0225 . . . . . . . . . . 27447 1 139 . 1 1 143 143 GLY N N 15 . 1 1 143 143 GLY H H 1 0.7349 0.0311 . . . . . . . . . . 27447 1 140 . 1 1 144 144 GLU N N 15 . 1 1 144 144 GLU H H 1 0.6904 0.0091 . . . . . . . . . . 27447 1 141 . 1 1 145 145 ILE N N 15 . 1 1 145 145 ILE H H 1 0.6880 0.0165 . . . . . . . . . . 27447 1 142 . 1 1 146 146 LYS N N 15 . 1 1 146 146 LYS H H 1 0.6589 0.0139 . . . . . . . . . . 27447 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 27447 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details ; Residues 12, 18, 19, 29, 40, 41, 51, 61, 86, 92, 134, 135, 137, and 141 should be excluded or used with caution due to resonance overlap. ; _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 15 'pseudo 3D TROSY T1' . . . 27447 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $SPARKY . . 27447 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 GLN N N 15 1.631 0.0806 . . . . . 27447 1 2 . 1 1 4 4 LEU N N 15 1.999 0.0276 . . . . . 27447 1 3 . 1 1 5 5 ALA N N 15 2.241 0.0468 . . . . . 27447 1 4 . 1 1 6 6 LYS N N 15 2.335 0.0279 . . . . . 27447 1 5 . 1 1 7 7 ASP N N 15 2.274 0.0196 . . . . . 27447 1 6 . 1 1 8 8 ILE N N 15 2.297 0.046 . . . . . 27447 1 7 . 1 1 9 9 ASN N N 15 2.363 0.0203 . . . . . 27447 1 8 . 1 1 10 10 ALA N N 15 2.279 0.0152 . . . . . 27447 1 9 . 1 1 11 11 PHE N N 15 2.371 0.0336 . . . . . 27447 1 10 . 1 1 12 12 LEU N N 15 2.125 0.0263 . . . . . 27447 1 11 . 1 1 13 13 ASN N N 15 2.373 0.0583 . . . . . 27447 1 12 . 1 1 14 14 GLU N N 15 2.215 0.0103 . . . . . 27447 1 13 . 1 1 15 15 VAL N N 15 2.117 0.0345 . . . . . 27447 1 14 . 1 1 16 16 ILE N N 15 2.119 0.0227 . . . . . 27447 1 15 . 1 1 17 17 LEU N N 15 2.079 0.0305 . . . . . 27447 1 16 . 1 1 18 18 GLN N N 15 2.032 0.03 . . . . . 27447 1 17 . 1 1 19 19 ALA N N 15 1.721 0.0289 . . . . . 27447 1 18 . 1 1 20 20 GLU N N 15 1.836 0.0414 . . . . . 27447 1 19 . 1 1 21 21 ASN N N 15 1.488 0.0094 . . . . . 27447 1 20 . 1 1 22 22 GLN N N 15 1.868 0.0285 . . . . . 27447 1 21 . 1 1 23 23 HIS N N 15 1.896 0.0341 . . . . . 27447 1 22 . 1 1 24 24 GLU N N 15 1.996 0.0158 . . . . . 27447 1 23 . 1 1 25 25 ILE N N 15 2.147 0.0314 . . . . . 27447 1 24 . 1 1 26 26 LEU N N 15 2.321 0.0079 . . . . . 27447 1 25 . 1 1 27 27 ILE N N 15 2.619 0.0574 . . . . . 27447 1 26 . 1 1 28 28 GLY N N 15 2.372 0.0502 . . . . . 27447 1 27 . 1 1 29 29 HIS N N 15 2.15 0.0532 . . . . . 27447 1 28 . 1 1 30 30 CYS N N 15 2.346 0.0578 . . . . . 27447 1 29 . 1 1 31 31 THR N N 15 2.37 0.0499 . . . . . 27447 1 30 . 1 1 32 32 SER N N 15 2.269 0.0291 . . . . . 27447 1 31 . 1 1 33 33 GLU N N 15 2.188 0.0463 . . . . . 27447 1 32 . 1 1 34 34 VAL N N 15 2.101 0.0119 . . . . . 27447 1 33 . 1 1 35 35 ALA N N 15 1.638 0.0053 . . . . . 27447 1 34 . 1 1 36 36 LEU N N 15 2.324 0.0164 . . . . . 27447 1 35 . 1 1 37 37 THR N N 15 2.349 0.0289 . . . . . 27447 1 36 . 1 1 38 38 ASN N N 15 2.238 0.0411 . . . . . 27447 1 37 . 1 1 39 39 THR N N 15 2.42 0.0426 . . . . . 27447 1 38 . 1 1 40 40 GLN N N 15 2.273 0.025 . . . . . 27447 1 39 . 1 1 41 41 GLU N N 15 2.147 0.022 . . . . . 27447 1 40 . 1 1 42 42 HIS N N 15 2.335 0.0159 . . . . . 27447 1 41 . 1 1 43 43 ILE N N 15 2.423 0.0754 . . . . . 27447 1 42 . 1 1 44 44 LEU N N 15 2.266 0.0491 . . . . . 27447 1 43 . 1 1 45 45 MET N N 15 2.426 0.0216 . . . . . 27447 1 44 . 1 1 46 46 LEU N N 15 2.338 0.0104 . . . . . 27447 1 45 . 1 1 47 47 LEU N N 15 2.34 0.053 . . . . . 27447 1 46 . 1 1 48 48 SER N N 15 2.309 0.0359 . . . . . 27447 1 47 . 1 1 49 49 GLU N N 15 2.039 0.0433 . . . . . 27447 1 48 . 1 1 50 50 GLU N N 15 2.115 0.0243 . . . . . 27447 1 49 . 1 1 51 51 SER N N 15 1.829 0.0312 . . . . . 27447 1 50 . 1 1 52 52 LEU N N 15 2.029 0.0148 . . . . . 27447 1 51 . 1 1 53 53 THR N N 15 2.246 0.0123 . . . . . 27447 1 52 . 1 1 54 54 ASN N N 15 2.179 0.0247 . . . . . 27447 1 53 . 1 1 55 55 SER N N 15 2.067 0.0333 . . . . . 27447 1 54 . 1 1 56 56 GLU N N 15 2.343 0.0389 . . . . . 27447 1 55 . 1 1 57 57 LEU N N 15 2.166 0.019 . . . . . 27447 1 56 . 1 1 58 58 ALA N N 15 2.244 0.0175 . . . . . 27447 1 57 . 1 1 59 59 ARG N N 15 2.354 0.0259 . . . . . 27447 1 58 . 1 1 60 60 ARG N N 15 2.188 0.0252 . . . . . 27447 1 59 . 1 1 61 61 LEU N N 15 2.255 0.0378 . . . . . 27447 1 60 . 1 1 62 62 ASN N N 15 2.025 0.0148 . . . . . 27447 1 61 . 1 1 63 63 VAL N N 15 2.105 0.0253 . . . . . 27447 1 62 . 1 1 64 64 SER N N 15 2.181 0.0124 . . . . . 27447 1 63 . 1 1 65 65 GLN N N 15 1.905 0.0477 . . . . . 27447 1 64 . 1 1 66 66 ALA N N 15 2.006 0.0465 . . . . . 27447 1 65 . 1 1 67 67 ALA N N 15 2.153 0.0478 . . . . . 27447 1 66 . 1 1 68 68 VAL N N 15 2.174 0.0165 . . . . . 27447 1 67 . 1 1 69 69 THR N N 15 2.136 0.0383 . . . . . 27447 1 68 . 1 1 70 70 LYS N N 15 2.167 0.0236 . . . . . 27447 1 69 . 1 1 71 71 ALA N N 15 2.057 0.0202 . . . . . 27447 1 70 . 1 1 72 72 ILE N N 15 2.099 0.0138 . . . . . 27447 1 71 . 1 1 73 73 LYS N N 15 2.241 0.0297 . . . . . 27447 1 72 . 1 1 74 74 SER N N 15 2.035 0.0297 . . . . . 27447 1 73 . 1 1 75 75 LEU N N 15 2.117 0.0276 . . . . . 27447 1 74 . 1 1 76 76 VAL N N 15 2.112 0.0258 . . . . . 27447 1 75 . 1 1 77 77 LYS N N 15 2.133 0.0279 . . . . . 27447 1 76 . 1 1 78 78 GLU N N 15 2.01 0.0154 . . . . . 27447 1 77 . 1 1 79 79 GLY N N 15 2.008 0.0129 . . . . . 27447 1 78 . 1 1 80 80 MET N N 15 2.212 0.0551 . . . . . 27447 1 79 . 1 1 81 81 LEU N N 15 2.24 0.0357 . . . . . 27447 1 80 . 1 1 82 82 GLU N N 15 2.226 0.014 . . . . . 27447 1 81 . 1 1 83 83 THR N N 15 1.97 0.0273 . . . . . 27447 1 82 . 1 1 84 84 SER N N 15 1.64 0.0186 . . . . . 27447 1 83 . 1 1 85 85 LYS N N 15 1.262 0.0175 . . . . . 27447 1 84 . 1 1 86 86 ASP N N 15 1.246 0.0079 . . . . . 27447 1 85 . 1 1 87 87 SER N N 15 1.093 0.0089 . . . . . 27447 1 86 . 1 1 88 88 LYS N N 15 1.047 0.0177 . . . . . 27447 1 87 . 1 1 89 89 ASP N N 15 1.219 0.0095 . . . . . 27447 1 88 . 1 1 90 90 ALA N N 15 1.157 0.0103 . . . . . 27447 1 89 . 1 1 91 91 ARG N N 15 1.132 0.0061 . . . . . 27447 1 90 . 1 1 92 92 VAL N N 15 1.301 0.0045 . . . . . 27447 1 91 . 1 1 93 93 ILE N N 15 1.402 0.0056 . . . . . 27447 1 92 . 1 1 94 94 PHE N N 15 1.642 0.0166 . . . . . 27447 1 93 . 1 1 95 95 TYR N N 15 1.817 0.0185 . . . . . 27447 1 94 . 1 1 96 96 GLN N N 15 2.002 0.0151 . . . . . 27447 1 95 . 1 1 97 97 LEU N N 15 2.146 0.0217 . . . . . 27447 1 96 . 1 1 98 98 THR N N 15 2.521 0.0297 . . . . . 27447 1 97 . 1 1 99 99 ASP N N 15 2.245 0.0307 . . . . . 27447 1 98 . 1 1 100 100 LEU N N 15 2.354 0.0162 . . . . . 27447 1 99 . 1 1 101 101 ALA N N 15 2.381 0.0362 . . . . . 27447 1 100 . 1 1 102 102 ARG N N 15 2.405 0.0312 . . . . . 27447 1 101 . 1 1 104 104 ILE N N 15 2.3 0.0182 . . . . . 27447 1 102 . 1 1 105 105 ALA N N 15 2.31 0.0874 . . . . . 27447 1 103 . 1 1 106 106 GLU N N 15 2.261 0.0294 . . . . . 27447 1 104 . 1 1 107 107 GLU N N 15 2.278 0.0238 . . . . . 27447 1 105 . 1 1 108 108 HIS N N 15 2.37 0.0371 . . . . . 27447 1 106 . 1 1 109 109 HIS N N 15 2.357 0.0403 . . . . . 27447 1 107 . 1 1 110 110 HIS N N 15 2.346 0.0751 . . . . . 27447 1 108 . 1 1 111 111 HIS N N 15 2.333 0.0612 . . . . . 27447 1 109 . 1 1 112 112 HIS N N 15 2.298 0.0519 . . . . . 27447 1 110 . 1 1 113 113 GLU N N 15 2.419 0.0528 . . . . . 27447 1 111 . 1 1 114 114 HIS N N 15 2.419 0.0444 . . . . . 27447 1 112 . 1 1 115 115 THR N N 15 2.566 0.073 . . . . . 27447 1 113 . 1 1 116 116 LEU N N 15 2.446 0.0231 . . . . . 27447 1 114 . 1 1 117 117 LEU N N 15 2.372 0.0305 . . . . . 27447 1 115 . 1 1 118 118 THR N N 15 2.498 0.0625 . . . . . 27447 1 116 . 1 1 119 119 TYR N N 15 2.47 0.0158 . . . . . 27447 1 117 . 1 1 120 120 GLU N N 15 2.397 0.0362 . . . . . 27447 1 118 . 1 1 121 121 GLN N N 15 2.344 0.0194 . . . . . 27447 1 119 . 1 1 122 122 VAL N N 15 2.365 0.0254 . . . . . 27447 1 120 . 1 1 123 123 ALA N N 15 2.346 0.0367 . . . . . 27447 1 121 . 1 1 124 124 THR N N 15 2.546 0.0349 . . . . . 27447 1 122 . 1 1 125 125 GLN N N 15 2.141 0.033 . . . . . 27447 1 123 . 1 1 126 126 PHE N N 15 2.474 0.0645 . . . . . 27447 1 124 . 1 1 127 127 THR N N 15 2.773 0.0411 . . . . . 27447 1 125 . 1 1 129 129 ASN N N 15 2.298 0.099 . . . . . 27447 1 126 . 1 1 130 130 GLU N N 15 2.373 0.0536 . . . . . 27447 1 127 . 1 1 131 131 GLN N N 15 2.486 0.0517 . . . . . 27447 1 128 . 1 1 132 132 LYS N N 15 2.285 0.0701 . . . . . 27447 1 129 . 1 1 133 133 VAL N N 15 2.224 0.0106 . . . . . 27447 1 130 . 1 1 134 134 ILE N N 15 2.28 0.0295 . . . . . 27447 1 131 . 1 1 135 135 GLN N N 15 2.344 0.0288 . . . . . 27447 1 132 . 1 1 136 136 ARG N N 15 2.268 0.0223 . . . . . 27447 1 133 . 1 1 137 137 PHE N N 15 1.562 0.0099 . . . . . 27447 1 134 . 1 1 138 138 LEU N N 15 2.174 0.0136 . . . . . 27447 1 135 . 1 1 139 139 THR N N 15 2.432 0.0454 . . . . . 27447 1 136 . 1 1 140 140 ALA N N 15 2.179 0.0206 . . . . . 27447 1 137 . 1 1 141 141 LEU N N 15 2.204 0.041 . . . . . 27447 1 138 . 1 1 142 142 VAL N N 15 2.33 0.0574 . . . . . 27447 1 139 . 1 1 143 143 GLY N N 15 2.079 0.0362 . . . . . 27447 1 140 . 1 1 144 144 GLU N N 15 2.246 0.0532 . . . . . 27447 1 141 . 1 1 145 145 ILE N N 15 2.221 0.0679 . . . . . 27447 1 142 . 1 1 146 146 LYS N N 15 1.265 0.014 . . . . . 27447 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_600 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_600 _Heteronucl_T2_list.Entry_ID 27447 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details ; N15_CPMG_Rex_NH_trosy_antitrosy_lek_600_v4. Residues 12, 18, 19, 29, 40, 41, 51, 61, 86, 92, 134, 135, 137, and 141 should be excluded or used with caution due to resonance overlap. ; _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 16 'pseudo 3D Trosy Constant Relaxation Time CPMG experiment for NH' . . . 27447 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $SPARKY . . 27447 1 5 $Origin . . 27447 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 GLN N N 15 17.620 0.250 1.537 0.568 . . . . . 27447 1 2 . 1 1 4 4 LEU N N 15 15.679 0.217 0.645 0.492 . . . . . 27447 1 3 . 1 1 5 5 ALA N N 15 15.333 0.256 0.664 0.581 . . . . . 27447 1 4 . 1 1 6 6 LYS N N 15 17.101 0.322 0.643 0.730 . . . . . 27447 1 5 . 1 1 7 7 ASP N N 15 16.024 0.358 3.962 0.812 . . . . . 27447 1 6 . 1 1 8 8 ILE N N 15 14.576 0.227 1.099 0.514 . . . . . 27447 1 7 . 1 1 9 9 ASN N N 15 15.956 0.175 0.000 0.397 . . . . . 27447 1 8 . 1 1 10 10 ALA N N 15 14.931 0.297 0.000 0.673 . . . . . 27447 1 9 . 1 1 11 11 PHE N N 15 14.860 0.188 0.000 0.427 . . . . . 27447 1 10 . 1 1 12 12 LEU N N 15 15.691 0.130 0.000 0.294 . . . . . 27447 1 11 . 1 1 13 13 ASN N N 15 15.624 0.252 1.073 0.571 . . . . . 27447 1 12 . 1 1 14 14 GLU N N 15 14.170 0.331 1.484 0.750 . . . . . 27447 1 13 . 1 1 15 15 VAL N N 15 15.376 0.586 0.000 1.328 . . . . . 27447 1 14 . 1 1 16 16 ILE N N 15 15.520 0.196 0.489 0.444 . . . . . 27447 1 15 . 1 1 17 17 LEU N N 15 14.904 0.232 0.675 0.525 . . . . . 27447 1 16 . 1 1 18 18 GLN N N 15 16.080 0.298 1.035 0.676 . . . . . 27447 1 17 . 1 1 19 19 ALA N N 15 10.852 0.233 3.455 0.527 . . . . . 27447 1 18 . 1 1 20 20 GLU N N 15 17.316 0.282 0.001 0.640 . . . . . 27447 1 19 . 1 1 21 21 ASN N N 15 12.160 0.185 2.537 0.419 . . . . . 27447 1 20 . 1 1 22 22 GLN N N 15 14.751 0.165 0.673 0.374 . . . . . 27447 1 21 . 1 1 23 23 HIS N N 15 21.775 0.483 3.839 1.094 . . . . . 27447 1 22 . 1 1 24 24 GLU N N 15 13.083 0.156 1.906 0.355 . . . . . 27447 1 23 . 1 1 25 25 ILE N N 15 10.490 0.103 0.988 0.233 . . . . . 27447 1 24 . 1 1 26 26 LEU N N 15 9.644 0.142 1.303 0.323 . . . . . 27447 1 25 . 1 1 27 27 ILE N N 15 14.144 0.224 2.079 0.508 . . . . . 27447 1 26 . 1 1 28 28 GLY N N 15 12.807 0.066 1.038 0.150 . . . . . 27447 1 27 . 1 1 29 29 HIS N N 15 12.147 0.201 0.000 0.455 . . . . . 27447 1 28 . 1 1 30 30 CYS N N 15 10.406 0.144 3.209 0.326 . . . . . 27447 1 29 . 1 1 31 31 THR N N 15 16.094 0.281 2.259 0.638 . . . . . 27447 1 30 . 1 1 32 32 SER N N 15 13.674 0.244 3.789 0.553 . . . . . 27447 1 31 . 1 1 33 33 GLU N N 15 26.048 0.511 4.658 1.159 . . . . . 27447 1 32 . 1 1 34 34 VAL N N 15 14.750 0.175 2.093 0.397 . . . . . 27447 1 33 . 1 1 35 35 ALA N N 15 8.685 0.194 4.898 0.440 . . . . . 27447 1 34 . 1 1 36 36 LEU N N 15 12.274 0.221 2.852 0.502 . . . . . 27447 1 35 . 1 1 37 37 THR N N 15 11.597 0.172 2.142 0.390 . . . . . 27447 1 36 . 1 1 38 38 ASN N N 15 16.125 0.203 0.000 0.460 . . . . . 27447 1 37 . 1 1 39 39 THR N N 15 17.208 0.320 0.978 0.725 . . . . . 27447 1 38 . 1 1 40 40 GLN N N 15 16.751 0.179 0.000 0.407 . . . . . 27447 1 39 . 1 1 41 41 GLU N N 15 14.329 0.829 0.000 1.879 . . . . . 27447 1 40 . 1 1 42 42 HIS N N 15 15.464 0.283 0.000 0.642 . . . . . 27447 1 41 . 1 1 43 43 ILE N N 15 16.163 0.200 0.201 0.453 . . . . . 27447 1 42 . 1 1 44 44 LEU N N 15 15.570 0.159 0.000 0.361 . . . . . 27447 1 43 . 1 1 45 45 MET N N 15 15.853 0.265 0.945 0.601 . . . . . 27447 1 44 . 1 1 46 46 LEU N N 15 15.557 0.217 0.000 0.493 . . . . . 27447 1 45 . 1 1 47 47 LEU N N 15 16.564 0.275 0.000 0.623 . . . . . 27447 1 46 . 1 1 48 48 SER N N 15 17.837 0.294 0.000 0.667 . . . . . 27447 1 47 . 1 1 49 49 GLU N N 15 14.885 0.239 0.434 0.541 . . . . . 27447 1 48 . 1 1 50 50 GLU N N 15 14.397 0.265 0.000 0.602 . . . . . 27447 1 49 . 1 1 51 51 SER N N 15 10.066 0.055 0.043 0.126 . . . . . 27447 1 50 . 1 1 52 52 LEU N N 15 7.143 0.076 2.063 0.173 . . . . . 27447 1 51 . 1 1 53 53 THR N N 15 11.228 0.199 2.654 0.451 . . . . . 27447 1 52 . 1 1 54 54 ASN N N 15 14.109 0.154 0.651 0.348 . . . . . 27447 1 53 . 1 1 55 55 SER N N 15 17.280 0.159 0.000 0.360 . . . . . 27447 1 54 . 1 1 56 56 GLU N N 15 16.479 0.244 0.785 0.554 . . . . . 27447 1 55 . 1 1 57 57 LEU N N 15 15.033 0.219 0.136 0.497 . . . . . 27447 1 56 . 1 1 58 58 ALA N N 15 14.847 0.168 0.000 0.381 . . . . . 27447 1 57 . 1 1 59 59 ARG N N 15 14.870 0.176 0.000 0.398 . . . . . 27447 1 58 . 1 1 60 60 ARG N N 15 15.441 0.232 0.632 0.526 . . . . . 27447 1 59 . 1 1 61 61 LEU N N 15 16.094 0.355 0.000 0.804 . . . . . 27447 1 60 . 1 1 62 62 ASN N N 15 13.184 0.208 0.881 0.473 . . . . . 27447 1 61 . 1 1 63 63 VAL N N 15 13.686 0.169 2.624 0.383 . . . . . 27447 1 62 . 1 1 64 64 SER N N 15 11.700 0.099 1.929 0.225 . . . . . 27447 1 63 . 1 1 65 65 GLN N N 15 13.102 0.106 2.032 0.239 . . . . . 27447 1 64 . 1 1 66 66 ALA N N 15 20.857 0.602 0.000 1.364 . . . . . 27447 1 65 . 1 1 67 67 ALA N N 15 16.278 0.185 0.000 0.419 . . . . . 27447 1 66 . 1 1 68 68 VAL N N 15 14.668 0.231 0.000 0.523 . . . . . 27447 1 67 . 1 1 69 69 THR N N 15 14.912 0.265 0.000 0.600 . . . . . 27447 1 68 . 1 1 70 70 LYS N N 15 14.096 0.241 0.356 0.547 . . . . . 27447 1 69 . 1 1 71 71 ALA N N 15 14.510 0.187 0.000 0.425 . . . . . 27447 1 70 . 1 1 72 72 ILE N N 15 14.515 0.167 0.683 0.379 . . . . . 27447 1 71 . 1 1 73 73 LYS N N 15 14.675 0.198 0.381 0.450 . . . . . 27447 1 72 . 1 1 74 74 SER N N 15 14.871 0.231 0.640 0.524 . . . . . 27447 1 73 . 1 1 75 75 LEU N N 15 15.829 0.194 0.639 0.441 . . . . . 27447 1 74 . 1 1 76 76 VAL N N 15 14.401 0.250 0.985 0.567 . . . . . 27447 1 75 . 1 1 77 77 LYS N N 15 15.122 0.227 1.042 0.514 . . . . . 27447 1 76 . 1 1 78 78 GLU N N 15 15.317 0.211 0.000 0.478 . . . . . 27447 1 77 . 1 1 79 79 GLY N N 15 14.522 0.310 1.623 0.703 . . . . . 27447 1 78 . 1 1 80 80 MET N N 15 16.323 0.390 0.000 0.884 . . . . . 27447 1 79 . 1 1 81 81 LEU N N 15 13.107 0.396 1.618 0.899 . . . . . 27447 1 80 . 1 1 82 82 GLU N N 15 12.973 0.094 0.000 0.213 . . . . . 27447 1 81 . 1 1 83 83 THR N N 15 10.364 0.110 1.503 0.250 . . . . . 27447 1 82 . 1 1 84 84 SER N N 15 11.338 0.069 0.074 0.156 . . . . . 27447 1 83 . 1 1 85 85 LYS N N 15 7.032 0.078 1.870 0.177 . . . . . 27447 1 84 . 1 1 86 86 ASP N N 15 7.399 0.040 2.271 0.091 . . . . . 27447 1 85 . 1 1 87 87 SER N N 15 8.126 0.066 0.000 0.149 . . . . . 27447 1 86 . 1 1 88 88 LYS N N 15 8.280 0.108 2.357 0.246 . . . . . 27447 1 87 . 1 1 89 89 ASP N N 15 6.442 0.049 1.517 0.111 . . . . . 27447 1 88 . 1 1 90 90 ALA N N 15 7.049 0.043 0.515 0.097 . . . . . 27447 1 89 . 1 1 91 91 ARG N N 15 9.633 0.071 1.452 0.160 . . . . . 27447 1 90 . 1 1 92 92 VAL N N 15 8.201 0.417 0.000 0.945 . . . . . 27447 1 91 . 1 1 93 93 ILE N N 15 6.733 0.078 1.526 0.176 . . . . . 27447 1 92 . 1 1 94 94 PHE N N 15 9.216 0.109 1.209 0.247 . . . . . 27447 1 93 . 1 1 95 95 TYR N N 15 10.846 0.120 0.000 0.271 . . . . . 27447 1 94 . 1 1 96 96 GLN N N 15 12.100 0.117 1.685 0.266 . . . . . 27447 1 95 . 1 1 97 97 LEU N N 15 10.664 0.120 0.794 0.272 . . . . . 27447 1 96 . 1 1 98 98 THR N N 15 12.879 0.208 2.337 0.471 . . . . . 27447 1 97 . 1 1 99 99 ASP N N 15 13.386 0.095 0.029 0.216 . . . . . 27447 1 98 . 1 1 100 100 LEU N N 15 14.674 0.199 0.000 0.452 . . . . . 27447 1 99 . 1 1 101 101 ALA N N 15 16.143 0.162 0.000 0.367 . . . . . 27447 1 100 . 1 1 102 102 ARG N N 15 14.391 0.201 0.081 0.456 . . . . . 27447 1 101 . 1 1 104 104 ILE N N 15 14.485 0.258 0.000 0.585 . . . . . 27447 1 102 . 1 1 105 105 ALA N N 15 16.448 0.394 0.412 0.893 . . . . . 27447 1 103 . 1 1 106 106 GLU N N 15 15.427 0.239 1.481 0.543 . . . . . 27447 1 104 . 1 1 107 107 GLU N N 15 14.551 0.193 0.524 0.438 . . . . . 27447 1 105 . 1 1 108 108 HIS N N 15 15.456 0.268 0.910 0.607 . . . . . 27447 1 106 . 1 1 109 109 HIS N N 15 14.613 0.161 1.346 0.365 . . . . . 27447 1 107 . 1 1 110 110 HIS N N 15 14.902 0.355 1.500 0.806 . . . . . 27447 1 108 . 1 1 111 111 HIS N N 15 16.963 0.426 4.738 0.966 . . . . . 27447 1 109 . 1 1 112 112 HIS N N 15 15.121 0.225 2.355 0.509 . . . . . 27447 1 110 . 1 1 113 113 GLU N N 15 15.663 0.404 0.000 0.916 . . . . . 27447 1 111 . 1 1 114 114 HIS N N 15 15.854 0.338 0.644 0.766 . . . . . 27447 1 112 . 1 1 115 115 THR N N 15 19.635 0.679 0.000 1.540 . . . . . 27447 1 113 . 1 1 116 116 LEU N N 15 15.159 0.276 0.253 0.626 . . . . . 27447 1 114 . 1 1 117 117 LEU N N 15 16.402 0.302 0.434 0.684 . . . . . 27447 1 115 . 1 1 118 118 THR N N 15 20.138 0.530 0.393 1.201 . . . . . 27447 1 116 . 1 1 119 119 TYR N N 15 15.313 0.225 0.314 0.509 . . . . . 27447 1 117 . 1 1 120 120 GLU N N 15 15.918 0.231 0.882 0.524 . . . . . 27447 1 118 . 1 1 121 121 GLN N N 15 14.300 0.204 0.541 0.462 . . . . . 27447 1 119 . 1 1 122 122 VAL N N 15 14.610 0.420 0.000 0.953 . . . . . 27447 1 120 . 1 1 123 123 ALA N N 15 15.286 0.249 1.082 0.564 . . . . . 27447 1 121 . 1 1 124 124 THR N N 15 20.496 0.887 0.396 2.010 . . . . . 27447 1 122 . 1 1 125 125 GLN N N 15 15.272 0.139 0.429 0.316 . . . . . 27447 1 123 . 1 1 126 126 PHE N N 15 14.632 0.298 0.008 0.676 . . . . . 27447 1 124 . 1 1 129 129 ASN N N 15 19.825 0.274 0.543 0.622 . . . . . 27447 1 125 . 1 1 130 130 GLU N N 15 16.818 0.360 0.908 0.817 . . . . . 27447 1 126 . 1 1 131 131 GLN N N 15 17.259 0.301 0.000 0.682 . . . . . 27447 1 127 . 1 1 132 132 LYS N N 15 15.349 0.294 0.000 0.666 . . . . . 27447 1 128 . 1 1 133 133 VAL N N 15 15.785 0.265 0.000 0.601 . . . . . 27447 1 129 . 1 1 134 134 ILE N N 15 15.258 0.441 0.000 1.001 . . . . . 27447 1 130 . 1 1 135 135 GLN N N 15 15.700 0.650 0.000 1.473 . . . . . 27447 1 131 . 1 1 136 136 ARG N N 15 14.573 0.208 0.000 0.471 . . . . . 27447 1 132 . 1 1 137 137 PHE N N 15 11.064 0.115 1.364 0.261 . . . . . 27447 1 133 . 1 1 138 138 LEU N N 15 14.929 0.268 0.000 0.609 . . . . . 27447 1 134 . 1 1 139 139 THR N N 15 18.206 0.303 0.000 0.686 . . . . . 27447 1 135 . 1 1 140 140 ALA N N 15 13.356 0.257 1.438 0.583 . . . . . 27447 1 136 . 1 1 141 141 LEU N N 15 11.939 0.071 0.417 0.160 . . . . . 27447 1 137 . 1 1 142 142 VAL N N 15 17.272 0.433 0.000 0.981 . . . . . 27447 1 138 . 1 1 143 143 GLY N N 15 15.100 0.375 1.651 0.851 . . . . . 27447 1 139 . 1 1 144 144 GLU N N 15 15.341 0.374 0.000 0.847 . . . . . 27447 1 140 . 1 1 145 145 ILE N N 15 15.849 0.387 0.158 0.877 . . . . . 27447 1 141 . 1 1 146 146 LYS N N 15 7.820 0.053 2.188 0.121 . . . . . 27447 1 stop_ save_ save_methyl_R2_600 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode methyl_R2_600 _Heteronucl_T2_list.Entry_ID 27447 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details ; Slow-timescale methyl dynamics recorded using the latest version of the experiments by Korzhnev, Kay, et al. (J.Am.Chem.Soc. 126, 3964). The following methyls should be excluded or used with caution due to resonance overlap: CD2 of residues 12, 75, 81, 117, and 141 CD1 of residues 17, 57, 75, 97, and 117. ; _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 11 '2D 1H-13C CPMG HMQC relaxation dispersion' . . . 27447 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $SPARKY . . 27447 2 5 $Origin . . 27447 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 1 1 MET CE C 13 6.9619 0.1306 0.0000 0.2864 . . . . . 27447 2 2 . 1 1 4 4 LEU CD1 C 13 12.4349 0.1267 0.0000 0.2779 . . . . . 27447 2 3 . 1 1 4 4 LEU CD2 C 13 15.8342 0.2167 0.0000 0.4752 . . . . . 27447 2 4 . 1 1 5 5 ALA CB C 13 14.9826 0.1352 0.0000 0.2965 . . . . . 27447 2 5 . 1 1 8 8 ILE CD1 C 13 13.8782 0.2961 0.0000 0.6493 . . . . . 27447 2 6 . 1 1 10 10 ALA CB C 13 23.5472 0.2185 0.0000 0.4792 . . . . . 27447 2 7 . 1 1 12 12 LEU CD1 C 13 16.4177 0.2883 0.0000 0.6323 . . . . . 27447 2 8 . 1 1 12 12 LEU CD2 C 13 15.5885 0.1994 0.0000 0.4373 . . . . . 27447 2 9 . 1 1 15 15 VAL CG1 C 13 18.2136 0.3484 0.0000 0.7640 . . . . . 27447 2 10 . 1 1 15 15 VAL CG2 C 13 13.8357 0.2546 0.0000 0.5583 . . . . . 27447 2 11 . 1 1 16 16 ILE CD1 C 13 13.8033 0.2518 0.1512 0.5523 . . . . . 27447 2 12 . 1 1 17 17 LEU CD1 C 13 6.5181 0.3202 0.0000 0.7022 . . . . . 27447 2 13 . 1 1 17 17 LEU CD2 C 13 7.2196 0.1476 0.0000 0.3237 . . . . . 27447 2 14 . 1 1 19 19 ALA CB C 13 15.6010 0.0840 0.8043 0.1842 . . . . . 27447 2 15 . 1 1 25 25 ILE CD1 C 13 16.5050 0.1243 1.0419 0.2726 . . . . . 27447 2 16 . 1 1 26 26 LEU CD1 C 13 12.7471 0.3512 0.0000 0.7703 . . . . . 27447 2 17 . 1 1 26 26 LEU CD2 C 13 12.1489 0.1625 0.0000 0.3563 . . . . . 27447 2 18 . 1 1 27 27 ILE CD1 C 13 10.6937 0.3250 1.2073 0.7127 . . . . . 27447 2 19 . 1 1 34 34 VAL CG1 C 13 11.9516 0.1305 0.8101 0.2862 . . . . . 27447 2 20 . 1 1 34 34 VAL CG2 C 13 11.5196 0.0811 0.5364 0.1778 . . . . . 27447 2 21 . 1 1 35 35 ALA CB C 13 8.5412 0.0618 0.0000 0.1355 . . . . . 27447 2 22 . 1 1 36 36 LEU CD1 C 13 22.4372 0.3257 0.0000 0.7142 . . . . . 27447 2 23 . 1 1 36 36 LEU CD2 C 13 13.9195 0.1440 0.0000 0.3159 . . . . . 27447 2 24 . 1 1 43 43 ILE CD1 C 13 17.6117 0.1122 0.0000 0.2461 . . . . . 27447 2 25 . 1 1 44 44 LEU CD1 C 13 21.8220 0.3173 1.0292 0.6958 . . . . . 27447 2 26 . 1 1 44 44 LEU CD2 C 13 24.7068 0.3107 1.6308 0.6814 . . . . . 27447 2 27 . 1 1 45 45 MET CE C 13 19.8564 0.1975 0.0000 0.4331 . . . . . 27447 2 28 . 1 1 46 46 LEU CD1 C 13 18.1064 0.1276 0.0000 0.2797 . . . . . 27447 2 29 . 1 1 46 46 LEU CD2 C 13 12.2937 0.1027 0.4965 0.2253 . . . . . 27447 2 30 . 1 1 47 47 LEU CD1 C 13 21.0071 0.2154 0.1215 0.4724 . . . . . 27447 2 31 . 1 1 47 47 LEU CD2 C 13 14.8438 0.1489 0.0000 0.3265 . . . . . 27447 2 32 . 1 1 52 52 LEU CD1 C 13 15.1423 0.1835 0.0000 0.4025 . . . . . 27447 2 33 . 1 1 52 52 LEU CD2 C 13 8.3180 0.1071 0.3808 0.2348 . . . . . 27447 2 34 . 1 1 57 57 LEU CD1 C 13 13.9535 0.1622 2.6176 0.3557 . . . . . 27447 2 35 . 1 1 57 57 LEU CD2 C 13 15.5822 0.1485 1.1224 0.3257 . . . . . 27447 2 36 . 1 1 58 58 ALA CB C 13 10.4750 0.1741 0.0000 0.3817 . . . . . 27447 2 37 . 1 1 61 61 LEU CD1 C 13 13.2101 0.0995 1.1655 0.2182 . . . . . 27447 2 38 . 1 1 61 61 LEU CD2 C 13 11.8344 0.1110 0.0468 0.2434 . . . . . 27447 2 39 . 1 1 63 63 VAL CG1 C 13 13.0841 0.1618 0.0000 0.3548 . . . . . 27447 2 40 . 1 1 63 63 VAL CG2 C 13 16.6274 0.1186 0.3607 0.2602 . . . . . 27447 2 41 . 1 1 66 66 ALA CB C 13 8.7181 0.2119 0.0000 0.4647 . . . . . 27447 2 42 . 1 1 67 67 ALA CB C 13 12.3977 0.2115 0.0000 0.4638 . . . . . 27447 2 43 . 1 1 68 68 VAL CG1 C 13 16.1958 0.1491 0.0000 0.3270 . . . . . 27447 2 44 . 1 1 68 68 VAL CG2 C 13 16.1852 0.1649 0.2869 0.3617 . . . . . 27447 2 45 . 1 1 71 71 ALA CB C 13 16.4111 0.1232 0.0000 0.2702 . . . . . 27447 2 46 . 1 1 72 72 ILE CD1 C 13 14.4297 0.0703 0.0000 0.1542 . . . . . 27447 2 47 . 1 1 75 75 LEU CD1 C 13 18.9691 0.1766 0.4137 0.3873 . . . . . 27447 2 48 . 1 1 75 75 LEU CD2 C 13 7.7167 0.2503 0.0000 0.5490 . . . . . 27447 2 49 . 1 1 76 76 VAL CG1 C 13 8.8568 0.1037 0.0000 0.2274 . . . . . 27447 2 50 . 1 1 76 76 VAL CG2 C 13 11.4735 0.2496 0.0000 0.5474 . . . . . 27447 2 51 . 1 1 80 80 MET CE C 13 17.8305 0.1016 0.0000 0.2229 . . . . . 27447 2 52 . 1 1 81 81 LEU CD1 C 13 18.5909 0.1535 1.0279 0.3366 . . . . . 27447 2 53 . 1 1 81 81 LEU CD2 C 13 16.6103 0.1514 0.0000 0.3319 . . . . . 27447 2 54 . 1 1 90 90 ALA CB C 13 6.4980 0.0600 0.0000 0.1316 . . . . . 27447 2 55 . 1 1 92 92 VAL CG1 C 13 7.2714 0.0633 0.2599 0.1389 . . . . . 27447 2 56 . 1 1 92 92 VAL CG2 C 13 6.7170 0.0550 0.1837 0.1207 . . . . . 27447 2 57 . 1 1 93 93 ILE CD1 C 13 5.7949 0.0848 0.0000 0.1860 . . . . . 27447 2 58 . 1 1 97 97 LEU CD1 C 13 15.3046 0.2457 0.0000 0.5390 . . . . . 27447 2 59 . 1 1 97 97 LEU CD2 C 13 15.7715 0.1701 1.0776 0.3730 . . . . . 27447 2 60 . 1 1 100 100 LEU CD1 C 13 7.0754 0.1221 0.0000 0.2679 . . . . . 27447 2 61 . 1 1 100 100 LEU CD2 C 13 10.5269 0.1184 0.0000 0.2597 . . . . . 27447 2 62 . 1 1 101 101 ALA CB C 13 30.5556 0.5810 0.8842 1.2741 . . . . . 27447 2 63 . 1 1 104 104 ILE CD1 C 13 13.8183 0.2215 0.7201 0.4857 . . . . . 27447 2 64 . 1 1 105 105 ALA CB C 13 7.6864 0.1365 0.0000 0.2993 . . . . . 27447 2 65 . 1 1 116 116 LEU CD1 C 13 9.5874 0.2122 0.0000 0.4654 . . . . . 27447 2 66 . 1 1 116 116 LEU CD2 C 13 9.6924 0.1326 0.0000 0.2908 . . . . . 27447 2 67 . 1 1 117 117 LEU CD1 C 13 7.5635 0.0688 1.0559 0.1509 . . . . . 27447 2 68 . 1 1 117 117 LEU CD2 C 13 10.6176 0.2886 0.0000 0.6329 . . . . . 27447 2 69 . 1 1 122 122 VAL CG1 C 13 14.4771 0.1792 0.0000 0.3931 . . . . . 27447 2 70 . 1 1 122 122 VAL CG2 C 13 11.6218 0.2128 0.0000 0.4666 . . . . . 27447 2 71 . 1 1 123 123 ALA CB C 13 9.8077 0.1320 0.0000 0.2894 . . . . . 27447 2 72 . 1 1 133 133 VAL CG1 C 13 15.3429 0.2166 0.0000 0.4751 . . . . . 27447 2 73 . 1 1 133 133 VAL CG2 C 13 7.3957 0.1609 0.0000 0.3529 . . . . . 27447 2 74 . 1 1 134 134 ILE CD1 C 13 13.7280 0.3167 0.0000 0.6946 . . . . . 27447 2 75 . 1 1 138 138 LEU CD1 C 13 15.2912 0.1334 0.0000 0.2926 . . . . . 27447 2 76 . 1 1 138 138 LEU CD2 C 13 13.1791 0.1526 0.0000 0.3347 . . . . . 27447 2 77 . 1 1 140 140 ALA CB C 13 5.0425 0.1156 0.0000 0.2534 . . . . . 27447 2 78 . 1 1 141 141 LEU CD1 C 13 11.5511 0.2254 0.0000 0.4944 . . . . . 27447 2 79 . 1 1 141 141 LEU CD2 C 13 16.3299 0.2697 0.0000 0.5915 . . . . . 27447 2 80 . 1 1 142 142 VAL CG1 C 13 9.7077 0.0723 0.4112 0.1586 . . . . . 27447 2 81 . 1 1 142 142 VAL CG2 C 13 10.5288 0.1205 0.0000 0.2642 . . . . . 27447 2 82 . 1 1 145 145 ILE CD1 C 13 12.6319 0.1584 0.0000 0.3473 . . . . . 27447 2 stop_ save_ save_heteronuclear_T2_list_800 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_800 _Heteronucl_T2_list.Entry_ID 27447 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details ; N15_CPMG_Rex_NH_trosy_antitrosy_lek_600_v4 was used for obtaining Rex. The R2 values were measured directly, rather than fit along with Rex. Residues 12, 18, 19, 29, 40, 41, 51, 61, 86, 92, 134, 135, 137, and 141 should be excluded or used with caution due to resonance overlap. ; _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 16 'pseudo 3D Trosy Constant Relaxation Time CPMG experiment for NH' . . . 27447 3 18 'pseudo 3D TROSY T2' . . . 27447 3 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $SPARKY . . 27447 3 5 $Origin . . 27447 3 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 GLN N N 15 0.0430 0.0011 1.6417 0.4908 . . . . . 27447 3 2 . 1 1 4 4 LEU N N 15 0.0307 0.0002 0.0000 0.5300 . . . . . 27447 3 3 . 1 1 5 5 ALA N N 15 0.0296 0.0007 0.0000 0.8949 . . . . . 27447 3 4 . 1 1 6 6 LYS N N 15 0.0350 0.0018 0.0780 0.6937 . . . . . 27447 3 5 . 1 1 7 7 ASP N N 15 0.0337 0.0005 1.7807 0.7472 . . . . . 27447 3 6 . 1 1 8 8 ILE N N 15 0.0332 0.0011 1.0576 0.5631 . . . . . 27447 3 7 . 1 1 9 9 ASN N N 15 0.0297 0.0008 0.4589 0.7178 . . . . . 27447 3 8 . 1 1 10 10 ALA N N 15 0.0308 0.0004 0.0000 0.5666 . . . . . 27447 3 9 . 1 1 11 11 PHE N N 15 0.0317 0.0005 0.0691 0.4403 . . . . . 27447 3 10 . 1 1 12 12 LEU N N 15 0.0317 0.0007 0.0000 0.4045 . . . . . 27447 3 11 . 1 1 13 13 ASN N N 15 0.0314 0.0007 0.0000 0.8036 . . . . . 27447 3 12 . 1 1 14 14 GLU N N 15 0.0308 0.0003 1.1213 0.8234 . . . . . 27447 3 13 . 1 1 15 15 VAL N N 15 0.0294 0.0005 1.2652 0.6813 . . . . . 27447 3 14 . 1 1 16 16 ILE N N 15 0.0299 0.0004 0.6063 0.5443 . . . . . 27447 3 15 . 1 1 17 17 LEU N N 15 0.0305 0.0010 0.0000 0.6895 . . . . . 27447 3 16 . 1 1 18 18 GLN N N 15 0.0341 0.0003 0.4216 0.5768 . . . . . 27447 3 17 . 1 1 19 19 ALA N N 15 0.0387 0.0003 0.9136 0.6751 . . . . . 27447 3 18 . 1 1 20 20 GLU N N 15 0.0291 0.0009 2.3357 0.5667 . . . . . 27447 3 19 . 1 1 21 21 ASN N N 15 0.0426 0.0004 0.0000 0.5395 . . . . . 27447 3 20 . 1 1 22 22 GLN N N 15 0.0353 0.0008 0.0000 0.5114 . . . . . 27447 3 21 . 1 1 23 23 HIS N N 15 0.0295 0.0007 2.8899 1.5313 . . . . . 27447 3 22 . 1 1 24 24 GLU N N 15 0.0341 0.0007 1.0943 0.5786 . . . . . 27447 3 23 . 1 1 25 25 ILE N N 15 0.0360 0.0004 1.6862 0.2098 . . . . . 27447 3 24 . 1 1 26 26 LEU N N 15 0.0336 0.0004 1.6835 0.3459 . . . . . 27447 3 25 . 1 1 27 27 ILE N N 15 0.0336 0.0002 1.5564 0.5447 . . . . . 27447 3 26 . 1 1 28 28 GLY N N 15 0.0317 0.0006 0.8671 0.2179 . . . . . 27447 3 27 . 1 1 29 29 HIS N N 15 0.0399 0.0007 0.0000 0.5330 . . . . . 27447 3 28 . 1 1 30 30 CYS N N 15 0.0340 0.0003 4.2435 0.4289 . . . . . 27447 3 29 . 1 1 31 31 THR N N 15 0.0303 0.0004 3.2712 0.7933 . . . . . 27447 3 30 . 1 1 32 32 SER N N 15 0.0320 0.0005 2.8915 0.6105 . . . . . 27447 3 31 . 1 1 33 33 GLU N N 15 0.0194 0.0009 0.5839 2.4015 . . . . . 27447 3 32 . 1 1 34 34 VAL N N 15 0.0317 0.0007 2.6676 0.3627 . . . . . 27447 3 33 . 1 1 35 35 ALA N N 15 0.0399 0.0010 1.3811 0.2310 . . . . . 27447 3 34 . 1 1 36 36 LEU N N 15 0.0380 0.0013 6.1061 0.4153 . . . . . 27447 3 35 . 1 1 37 37 THR N N 15 0.0344 0.0008 1.5085 0.3381 . . . . . 27447 3 36 . 1 1 38 38 ASN N N 15 0.0299 0.0002 0.9724 0.4367 . . . . . 27447 3 37 . 1 1 39 39 THR N N 15 0.0337 0.0003 1.6057 0.8289 . . . . . 27447 3 38 . 1 1 40 40 GLN N N 15 0.0306 0.0004 0.0000 0.5119 . . . . . 27447 3 39 . 1 1 41 41 GLU N N 15 0.0377 0.0010 0.0000 1.3819 . . . . . 27447 3 40 . 1 1 42 42 HIS N N 15 0.0283 0.0003 0.0000 0.6403 . . . . . 27447 3 41 . 1 1 43 43 ILE N N 15 0.0311 0.0006 0.0000 0.6319 . . . . . 27447 3 42 . 1 1 44 44 LEU N N 15 0.0314 0.0006 0.7922 0.4866 . . . . . 27447 3 43 . 1 1 45 45 MET N N 15 0.0313 0.0004 0.4561 0.4964 . . . . . 27447 3 44 . 1 1 46 46 LEU N N 15 0.0290 0.0004 0.0000 0.8792 . . . . . 27447 3 45 . 1 1 47 47 LEU N N 15 0.0317 0.0004 0.0000 0.6476 . . . . . 27447 3 46 . 1 1 48 48 SER N N 15 0.0295 0.0007 0.3366 0.5796 . . . . . 27447 3 47 . 1 1 49 49 GLU N N 15 0.0331 0.0003 0.0000 0.7844 . . . . . 27447 3 48 . 1 1 50 50 GLU N N 15 0.0380 0.0004 0.0000 0.4492 . . . . . 27447 3 49 . 1 1 51 51 SER N N 15 0.0416 0.0005 0.0000 0.2033 . . . . . 27447 3 50 . 1 1 52 52 LEU N N 15 0.0515 0.0005 2.2227 0.2100 . . . . . 27447 3 51 . 1 1 53 53 THR N N 15 0.0358 0.0005 0.5563 0.3478 . . . . . 27447 3 52 . 1 1 54 54 ASN N N 15 0.0330 0.0003 0.0000 0.3361 . . . . . 27447 3 53 . 1 1 55 55 SER N N 15 0.0319 0.0006 0.2647 0.5991 . . . . . 27447 3 54 . 1 1 56 56 GLU N N 15 0.0348 0.0013 0.0000 0.6802 . . . . . 27447 3 55 . 1 1 57 57 LEU N N 15 0.0325 0.0006 0.4720 0.4785 . . . . . 27447 3 56 . 1 1 58 58 ALA N N 15 0.0315 0.0004 0.0000 0.3588 . . . . . 27447 3 57 . 1 1 59 59 ARG N N 15 0.0339 0.0007 0.0000 0.4955 . . . . . 27447 3 58 . 1 1 60 60 ARG N N 15 0.0323 0.0003 0.0000 0.5471 . . . . . 27447 3 59 . 1 1 61 61 LEU N N 15 0.0325 0.0005 0.0000 0.4618 . . . . . 27447 3 60 . 1 1 62 62 ASN N N 15 0.0335 0.0003 0.4389 0.3268 . . . . . 27447 3 61 . 1 1 63 63 VAL N N 15 0.0314 0.0004 1.2399 0.3379 . . . . . 27447 3 62 . 1 1 64 64 SER N N 15 0.0373 0.0004 0.0000 0.2581 . . . . . 27447 3 63 . 1 1 65 65 GLN N N 15 0.0356 0.0003 0.3273 0.3708 . . . . . 27447 3 64 . 1 1 66 66 ALA N N 15 0.0353 0.0011 0.0000 1.2801 . . . . . 27447 3 65 . 1 1 67 67 ALA N N 15 0.0383 0.0007 0.7721 0.5367 . . . . . 27447 3 66 . 1 1 68 68 VAL N N 15 0.0345 0.0014 0.0000 0.5550 . . . . . 27447 3 67 . 1 1 69 69 THR N N 15 0.0337 0.0002 0.0000 0.4281 . . . . . 27447 3 68 . 1 1 70 70 LYS N N 15 0.0342 0.0005 0.0000 0.4610 . . . . . 27447 3 69 . 1 1 71 71 ALA N N 15 0.0364 0.0006 2.2063 0.4022 . . . . . 27447 3 70 . 1 1 72 72 ILE N N 15 0.0343 0.0004 0.0000 0.4362 . . . . . 27447 3 71 . 1 1 73 73 LYS N N 15 0.0306 0.0003 0.0000 0.3838 . . . . . 27447 3 72 . 1 1 74 74 SER N N 15 0.0353 0.0005 1.6502 0.6079 . . . . . 27447 3 73 . 1 1 75 75 LEU N N 15 0.0379 0.0004 1.0054 0.4543 . . . . . 27447 3 74 . 1 1 76 76 VAL N N 15 0.0325 0.0005 0.0000 0.4891 . . . . . 27447 3 75 . 1 1 77 77 LYS N N 15 0.0316 0.0002 0.1978 0.6553 . . . . . 27447 3 76 . 1 1 78 78 GLU N N 15 0.0395 0.0003 1.2069 0.5326 . . . . . 27447 3 77 . 1 1 79 79 GLY N N 15 0.0355 0.0003 0.0904 0.5522 . . . . . 27447 3 78 . 1 1 80 80 MET N N 15 0.0332 0.0005 0.0000 0.6349 . . . . . 27447 3 79 . 1 1 81 81 LEU N N 15 0.0352 0.0010 0.0000 0.3048 . . . . . 27447 3 80 . 1 1 82 82 GLU N N 15 0.0350 0.0006 0.0000 0.3650 . . . . . 27447 3 81 . 1 1 83 83 THR N N 15 0.0412 0.0001 2.7110 0.1576 . . . . . 27447 3 82 . 1 1 84 84 SER N N 15 0.0410 0.0003 1.5730 0.2081 . . . . . 27447 3 83 . 1 1 85 85 LYS N N 15 0.0615 0.0015 0.0000 0.2057 . . . . . 27447 3 84 . 1 1 86 86 ASP N N 15 0.0509 0.0025 2.9543 0.1548 . . . . . 27447 3 85 . 1 1 87 87 SER N N 15 0.0791 0.0006 0.0000 0.3606 . . . . . 27447 3 86 . 1 1 88 88 LYS N N 15 0.0815 0.0007 0.7540 0.1973 . . . . . 27447 3 87 . 1 1 89 89 ASP N N 15 0.0793 0.0003 0.0000 0.2384 . . . . . 27447 3 88 . 1 1 90 90 ALA N N 15 0.0691 0.0002 1.2396 0.1535 . . . . . 27447 3 89 . 1 1 91 91 ARG N N 15 0.0626 0.0005 0.1360 0.2363 . . . . . 27447 3 90 . 1 1 92 92 VAL N N 15 0.0532 0.0005 0.0000 0.4626 . . . . . 27447 3 91 . 1 1 93 93 ILE N N 15 0.0482 0.0007 0.7245 0.1512 . . . . . 27447 3 92 . 1 1 94 94 PHE N N 15 0.0422 0.0003 2.8393 0.2969 . . . . . 27447 3 93 . 1 1 95 95 TYR N N 15 0.0403 0.0005 0.0000 0.2610 . . . . . 27447 3 94 . 1 1 96 96 GLN N N 15 0.0365 0.0003 0.5600 0.2962 . . . . . 27447 3 95 . 1 1 97 97 LEU N N 15 0.0379 0.0016 0.7605 0.3089 . . . . . 27447 3 96 . 1 1 98 98 THR N N 15 0.0316 0.0002 0.0000 0.3158 . . . . . 27447 3 97 . 1 1 99 99 ASP N N 15 0.0334 0.0002 0.0677 0.2152 . . . . . 27447 3 98 . 1 1 100 100 LEU N N 15 0.0334 0.0004 0.0000 0.5191 . . . . . 27447 3 99 . 1 1 101 101 ALA N N 15 0.0334 0.0008 0.0000 0.7779 . . . . . 27447 3 100 . 1 1 102 102 ARG N N 15 0.0299 0.0001 0.8153 0.3130 . . . . . 27447 3 101 . 1 1 104 104 ILE N N 15 0.0312 0.0006 0.0000 0.7773 . . . . . 27447 3 102 . 1 1 105 105 ALA N N 15 0.0301 0.0004 1.4189 0.5820 . . . . . 27447 3 103 . 1 1 106 106 GLU N N 15 0.0333 0.0002 1.4017 0.5393 . . . . . 27447 3 104 . 1 1 107 107 GLU N N 15 0.0297 0.0005 3.8510 0.4857 . . . . . 27447 3 105 . 1 1 108 108 HIS N N 15 0.0306 0.0002 0.6849 0.6190 . . . . . 27447 3 106 . 1 1 109 109 HIS N N 15 0.0302 0.0008 0.6771 0.7453 . . . . . 27447 3 107 . 1 1 110 110 HIS N N 15 0.0286 0.0007 0.6320 0.6824 . . . . . 27447 3 108 . 1 1 111 111 HIS N N 15 0.0270 0.0004 5.7524 1.0724 . . . . . 27447 3 109 . 1 1 112 112 HIS N N 15 0.0323 0.0003 3.1421 0.5795 . . . . . 27447 3 110 . 1 1 113 113 GLU N N 15 0.0328 0.0012 2.0500 0.6540 . . . . . 27447 3 111 . 1 1 114 114 HIS N N 15 0.0315 0.0005 0.2863 0.7445 . . . . . 27447 3 112 . 1 1 115 115 THR N N 15 0.0309 0.0009 0.9041 1.2218 . . . . . 27447 3 113 . 1 1 116 116 LEU N N 15 0.0312 0.0004 0.0000 0.6013 . . . . . 27447 3 114 . 1 1 117 117 LEU N N 15 0.0293 0.0013 0.4019 0.4430 . . . . . 27447 3 115 . 1 1 118 118 THR N N 15 0.0306 0.0006 0.0000 0.6800 . . . . . 27447 3 116 . 1 1 119 119 TYR N N 15 0.0340 0.0004 0.2376 0.8140 . . . . . 27447 3 117 . 1 1 120 120 GLU N N 15 0.0294 0.0009 1.0685 0.5434 . . . . . 27447 3 118 . 1 1 121 121 GLN N N 15 0.0332 0.0004 0.7103 0.4384 . . . . . 27447 3 119 . 1 1 122 122 VAL N N 15 0.0313 0.0003 1.1113 0.7600 . . . . . 27447 3 120 . 1 1 123 123 ALA N N 15 0.0311 0.0006 0.0000 0.8090 . . . . . 27447 3 121 . 1 1 124 124 THR N N 15 0.0331 0.0006 1.2943 0.9472 . . . . . 27447 3 122 . 1 1 125 125 GLN N N 15 0.0311 0.0006 0.1604 0.5732 . . . . . 27447 3 123 . 1 1 126 126 PHE N N 15 0.0319 0.0005 0.0000 0.4006 . . . . . 27447 3 124 . 1 1 129 129 ASN N N 15 0.0344 0.0004 0.5377 0.9665 . . . . . 27447 3 125 . 1 1 130 130 GLU N N 15 0.0348 0.0011 1.8524 0.4651 . . . . . 27447 3 126 . 1 1 131 131 GLN N N 15 0.0318 0.0006 0.0000 0.5266 . . . . . 27447 3 127 . 1 1 132 132 LYS N N 15 0.0320 0.0006 0.0509 0.5329 . . . . . 27447 3 128 . 1 1 133 133 VAL N N 15 0.0337 0.0010 0.0000 0.6359 . . . . . 27447 3 129 . 1 1 134 134 ILE N N 15 0.0316 0.0002 0.0000 0.6223 . . . . . 27447 3 130 . 1 1 135 135 GLN N N 15 0.0309 0.0007 0.0000 1.0623 . . . . . 27447 3 131 . 1 1 136 136 ARG N N 15 0.0315 0.0005 0.0000 0.5858 . . . . . 27447 3 132 . 1 1 137 137 PHE N N 15 0.0539 0.0003 0.0000 0.3615 . . . . . 27447 3 133 . 1 1 138 138 LEU N N 15 0.0289 0.0005 0.3794 0.7488 . . . . . 27447 3 134 . 1 1 139 139 THR N N 15 0.0351 0.0016 0.4871 0.8292 . . . . . 27447 3 135 . 1 1 140 140 ALA N N 15 0.0314 0.0006 0.3486 0.5544 . . . . . 27447 3 136 . 1 1 141 141 LEU N N 15 0.0336 0.0005 1.0473 0.2524 . . . . . 27447 3 137 . 1 1 142 142 VAL N N 15 0.0305 0.0008 0.4298 0.5500 . . . . . 27447 3 138 . 1 1 143 143 GLY N N 15 0.0356 0.0009 0.0000 0.9645 . . . . . 27447 3 139 . 1 1 144 144 GLU N N 15 0.0361 0.0005 0.0000 0.6294 . . . . . 27447 3 140 . 1 1 145 145 ILE N N 15 0.0346 0.0010 2.6345 1.1048 . . . . . 27447 3 141 . 1 1 146 146 LYS N N 15 0.0487 0.0005 2.6296 0.2970 . . . . . 27447 3 stop_ save_ save_methyl_R2_800 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode methyl_R2_800 _Heteronucl_T2_list.Entry_ID 27447 _Heteronucl_T2_list.ID 4 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details ; Slow-timescale methyl dynamics recorded using the latest version of the experiments by Korzhnev, Kay, et al. (J.Am.Chem.Soc. 126, 3964). The following methyls should be excluded or used with caution due to resonance overlap: CD2 of residues 12, 75, 81, 117, and 141 CD1 of residues 17, 57, 75, 97, and 117. ; _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 11 '2D 1H-13C CPMG HMQC relaxation dispersion' . . . 27447 4 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $SPARKY . . 27447 4 5 $Origin . . 27447 4 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 1 1 MET CE C 13 0.000 0.721 0.000 1.880 . . . . . 27447 4 2 . 1 1 4 4 LEU CD1 C 13 6.552 0.153 3.957 0.399 . . . . . 27447 4 3 . 1 1 4 4 LEU CD2 C 13 4.256 0.102 0.000 0.265 . . . . . 27447 4 4 . 1 1 5 5 ALA CB C 13 9.614 0.088 0.000 0.229 . . . . . 27447 4 5 . 1 1 8 8 ILE CD1 C 13 12.091 0.102 0.649 0.266 . . . . . 27447 4 6 . 1 1 10 10 ALA CB C 13 5.015 0.043 0.834 0.113 . . . . . 27447 4 7 . 1 1 12 12 LEU CD1 C 13 11.291 0.118 1.961 0.307 . . . . . 27447 4 8 . 1 1 12 12 LEU CD2 C 13 5.409 0.098 1.794 0.256 . . . . . 27447 4 9 . 1 1 15 15 VAL CG1 C 13 10.709 0.041 0.932 0.106 . . . . . 27447 4 10 . 1 1 15 15 VAL CG2 C 13 11.104 0.080 0.500 0.209 . . . . . 27447 4 11 . 1 1 16 16 ILE CD1 C 13 6.989 0.124 4.175 0.322 . . . . . 27447 4 12 . 1 1 17 17 LEU CD1 C 13 9.815 0.057 0.149 0.150 . . . . . 27447 4 13 . 1 1 17 17 LEU CD2 C 13 9.343 0.041 0.023 0.107 . . . . . 27447 4 14 . 1 1 19 19 ALA CB C 13 10.820 0.157 0.395 0.409 . . . . . 27447 4 15 . 1 1 25 25 ILE CD1 C 13 0.696 0.307 0.000 0.801 . . . . . 27447 4 16 . 1 1 26 26 LEU CD1 C 13 2.802 0.042 0.153 0.109 . . . . . 27447 4 17 . 1 1 26 26 LEU CD2 C 13 1.547 0.042 0.528 0.109 . . . . . 27447 4 18 . 1 1 27 27 ILE CD1 C 13 1.476 0.234 0.000 0.610 . . . . . 27447 4 19 . 1 1 34 34 VAL CG1 C 13 4.002 0.107 3.147 0.280 . . . . . 27447 4 20 . 1 1 34 34 VAL CG2 C 13 3.256 0.054 1.874 0.141 . . . . . 27447 4 21 . 1 1 35 35 ALA CB C 13 10.666 0.045 0.386 0.116 . . . . . 27447 4 22 . 1 1 36 36 LEU CD1 C 13 22.507 0.123 1.669 0.322 . . . . . 27447 4 23 . 1 1 36 36 LEU CD2 C 13 19.414 0.136 1.959 0.355 . . . . . 27447 4 24 . 1 1 43 43 ILE CD1 C 13 12.961 0.048 0.050 0.126 . . . . . 27447 4 25 . 1 1 44 44 LEU CD1 C 13 13.431 0.068 2.073 0.177 . . . . . 27447 4 26 . 1 1 44 44 LEU CD2 C 13 13.568 0.072 1.909 0.187 . . . . . 27447 4 27 . 1 1 45 45 MET CE C 13 9.185 0.100 0.000 0.261 . . . . . 27447 4 28 . 1 1 46 46 LEU CD1 C 13 10.621 0.120 0.000 0.312 . . . . . 27447 4 29 . 1 1 46 46 LEU CD2 C 13 4.059 0.058 0.404 0.152 . . . . . 27447 4 30 . 1 1 47 47 LEU CD1 C 13 16.283 0.095 0.000 0.248 . . . . . 27447 4 31 . 1 1 47 47 LEU CD2 C 13 8.650 0.092 0.000 0.241 . . . . . 27447 4 32 . 1 1 52 52 LEU CD1 C 13 9.520 0.145 0.000 0.379 . . . . . 27447 4 33 . 1 1 52 52 LEU CD2 C 13 8.083 0.087 0.000 0.228 . . . . . 27447 4 34 . 1 1 57 57 LEU CD1 C 13 12.816 0.184 0.000 0.480 . . . . . 27447 4 35 . 1 1 57 57 LEU CD2 C 13 9.786 0.094 0.282 0.247 . . . . . 27447 4 36 . 1 1 58 58 ALA CB C 13 4.555 0.174 0.000 0.454 . . . . . 27447 4 37 . 1 1 61 61 LEU CD1 C 13 9.386 0.067 0.275 0.174 . . . . . 27447 4 38 . 1 1 61 61 LEU CD2 C 13 7.130 0.070 1.479 0.181 . . . . . 27447 4 39 . 1 1 63 63 VAL CG1 C 13 7.172 0.051 0.000 0.132 . . . . . 27447 4 40 . 1 1 63 63 VAL CG2 C 13 10.077 0.130 2.187 0.339 . . . . . 27447 4 41 . 1 1 66 66 ALA CB C 13 2.314 0.163 0.000 0.425 . . . . . 27447 4 42 . 1 1 67 67 ALA CB C 13 6.686 0.059 0.067 0.153 . . . . . 27447 4 43 . 1 1 68 68 VAL CG1 C 13 11.399 0.077 0.000 0.200 . . . . . 27447 4 44 . 1 1 68 68 VAL CG2 C 13 9.194 0.086 1.536 0.225 . . . . . 27447 4 45 . 1 1 71 71 ALA CB C 13 5.995 0.019 0.827 0.048 . . . . . 27447 4 46 . 1 1 72 72 ILE CD1 C 13 7.695 0.269 0.000 0.701 . . . . . 27447 4 47 . 1 1 75 75 LEU CD1 C 13 11.313 0.055 2.476 0.144 . . . . . 27447 4 48 . 1 1 75 75 LEU CD2 C 13 15.720 0.172 2.590 0.448 . . . . . 27447 4 49 . 1 1 76 76 VAL CG1 C 13 1.375 0.067 0.684 0.175 . . . . . 27447 4 50 . 1 1 76 76 VAL CG2 C 13 4.537 0.080 0.293 0.208 . . . . . 27447 4 51 . 1 1 80 80 MET CE C 13 4.984 0.027 1.030 0.070 . . . . . 27447 4 52 . 1 1 81 81 LEU CD1 C 13 12.779 0.088 0.277 0.230 . . . . . 27447 4 53 . 1 1 81 81 LEU CD2 C 13 9.027 0.076 0.823 0.197 . . . . . 27447 4 54 . 1 1 90 90 ALA CB C 13 0.000 0.444 0.000 1.158 . . . . . 27447 4 55 . 1 1 92 92 VAL CG1 C 13 0.542 0.044 0.024 0.116 . . . . . 27447 4 56 . 1 1 92 92 VAL CG2 C 13 0.439 0.151 0.000 0.393 . . . . . 27447 4 57 . 1 1 93 93 ILE CD1 C 13 0.000 0.344 0.000 0.897 . . . . . 27447 4 58 . 1 1 97 97 LEU CD1 C 13 12.918 0.125 0.000 0.327 . . . . . 27447 4 59 . 1 1 97 97 LEU CD2 C 13 7.158 0.062 1.963 0.162 . . . . . 27447 4 60 . 1 1 100 100 LEU CD1 C 13 0.000 0.243 0.000 0.633 . . . . . 27447 4 61 . 1 1 100 100 LEU CD2 C 13 2.970 0.132 0.000 0.343 . . . . . 27447 4 62 . 1 1 101 101 ALA CB C 13 15.566 0.086 0.152 0.225 . . . . . 27447 4 63 . 1 1 104 104 ILE CD1 C 13 4.411 0.233 0.977 0.609 . . . . . 27447 4 64 . 1 1 105 105 ALA CB C 13 9.782 0.081 0.806 0.212 . . . . . 27447 4 65 . 1 1 116 116 LEU CD1 C 13 1.991 0.035 0.150 0.092 . . . . . 27447 4 66 . 1 1 116 116 LEU CD2 C 13 1.387 0.110 0.977 0.286 . . . . . 27447 4 67 . 1 1 117 117 LEU CD1 C 13 2.559 0.114 0.000 0.296 . . . . . 27447 4 68 . 1 1 117 117 LEU CD2 C 13 0.000 0.163 1.840 0.426 . . . . . 27447 4 69 . 1 1 122 122 VAL CG1 C 13 8.722 0.074 0.931 0.194 . . . . . 27447 4 70 . 1 1 122 122 VAL CG2 C 13 8.587 0.102 0.683 0.266 . . . . . 27447 4 71 . 1 1 123 123 ALA CB C 13 14.605 0.087 0.000 0.228 . . . . . 27447 4 72 . 1 1 133 133 VAL CG1 C 13 8.410 0.098 0.000 0.256 . . . . . 27447 4 73 . 1 1 133 133 VAL CG2 C 13 2.403 0.117 0.426 0.306 . . . . . 27447 4 74 . 1 1 134 134 ILE CD1 C 13 7.231 0.171 0.000 0.447 . . . . . 27447 4 75 . 1 1 138 138 LEU CD1 C 13 12.691 0.148 0.000 0.385 . . . . . 27447 4 76 . 1 1 138 138 LEU CD2 C 13 14.627 0.067 0.000 0.175 . . . . . 27447 4 77 . 1 1 140 140 ALA CB C 13 4.098 0.143 0.000 0.372 . . . . . 27447 4 78 . 1 1 141 141 LEU CD1 C 13 15.319 0.088 1.406 0.229 . . . . . 27447 4 79 . 1 1 141 141 LEU CD2 C 13 14.656 0.183 3.134 0.477 . . . . . 27447 4 80 . 1 1 142 142 VAL CG1 C 13 5.801 0.071 0.089 0.186 . . . . . 27447 4 81 . 1 1 142 142 VAL CG2 C 13 10.757 0.222 5.440 0.579 . . . . . 27447 4 82 . 1 1 145 145 ILE CD1 C 13 3.678 0.171 1.622 0.445 . . . . . 27447 4 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 27447 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; Methyl order parameter data recorded using the latest version of the experiments by Tugarinov, Sprangers, Kay (J.Am.Chem.Soc. 129,1743). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 12 '2D 1H-13C order parameter' . . . 27447 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $SPARKY . . 27447 1 5 $Origin . . 27447 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 1 1 MET CE C 13 0.146 0.009 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 2 . 1 1 4 4 LEU CD1 C 13 0.567 0.037 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 3 . 1 1 4 4 LEU CD2 C 13 0.717 0.059 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 4 . 1 1 5 5 ALA CB C 13 0.901 0.037 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 5 . 1 1 8 8 ILE CD1 C 13 0.743 0.030 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 6 . 1 1 10 10 ALA CB C 13 0.986 0.043 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 7 . 1 1 12 12 LEU CD1 C 13 0.557 0.042 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 8 . 1 1 15 15 VAL CG1 C 13 0.487 0.073 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 9 . 1 1 15 15 VAL CG2 C 13 0.670 0.061 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 10 . 1 1 16 16 ILE CD1 C 13 0.398 0.023 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 11 . 1 1 17 17 LEU CD2 C 13 0.225 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 12 . 1 1 19 19 ALA CB C 13 0.665 0.035 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 13 . 1 1 25 25 ILE CD1 C 13 0.213 0.016 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 14 . 1 1 26 26 LEU CD1 C 13 0.688 0.048 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 15 . 1 1 26 26 LEU CD2 C 13 0.639 0.060 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 16 . 1 1 27 27 ILE CD1 C 13 0.232 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 17 . 1 1 34 34 VAL CG1 C 13 0.345 0.031 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 18 . 1 1 34 34 VAL CG2 C 13 0.333 0.028 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 19 . 1 1 35 35 ALA CB C 13 0.691 0.015 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 20 . 1 1 36 36 LEU CD1 C 13 0.729 0.084 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 21 . 1 1 36 36 LEU CD2 C 13 0.498 0.043 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 22 . 1 1 43 43 ILE CD1 C 13 0.772 0.043 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 23 . 1 1 44 44 LEU CD1 C 13 0.516 0.062 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 24 . 1 1 44 44 LEU CD2 C 13 0.500 0.110 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 25 . 1 1 45 45 MET CE C 13 0.471 0.055 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 26 . 1 1 46 46 LEU CD1 C 13 0.617 0.042 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 27 . 1 1 46 46 LEU CD2 C 13 0.463 0.039 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 28 . 1 1 47 47 LEU CD1 C 13 0.556 0.058 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 29 . 1 1 47 47 LEU CD2 C 13 0.603 0.035 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 30 . 1 1 52 52 LEU CD1 C 13 0.725 0.046 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 31 . 1 1 52 52 LEU CD2 C 13 0.608 0.025 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 32 . 1 1 57 57 LEU CD2 C 13 0.430 0.040 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 33 . 1 1 58 58 ALA CB C 13 0.834 0.025 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 34 . 1 1 61 61 LEU CD1 C 13 0.241 0.021 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 35 . 1 1 61 61 LEU CD2 C 13 0.230 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 36 . 1 1 63 63 VAL CG1 C 13 0.514 0.034 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 37 . 1 1 63 63 VAL CG2 C 13 0.587 0.052 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 38 . 1 1 66 66 ALA CB C 13 0.903 0.023 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 39 . 1 1 67 67 ALA CB C 13 0.931 0.035 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 40 . 1 1 68 68 VAL CG1 C 13 0.549 0.045 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 41 . 1 1 68 68 VAL CG2 C 13 0.388 0.031 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 42 . 1 1 71 71 ALA CB C 13 0.765 0.041 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 43 . 1 1 72 72 ILE CD1 C 13 0.181 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 44 . 1 1 76 76 VAL CG1 C 13 0.840 0.029 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 45 . 1 1 76 76 VAL CG2 C 13 0.715 0.039 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 46 . 1 1 80 80 MET CE C 13 0.470 0.035 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 47 . 1 1 81 81 LEU CD1 C 13 0.618 0.047 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 48 . 1 1 90 90 ALA CB C 13 0.386 0.008 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 49 . 1 1 92 92 VAL CG1 C 13 0.339 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 50 . 1 1 92 92 VAL CG2 C 13 0.364 0.016 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 51 . 1 1 93 93 ILE CD1 C 13 0.143 0.006 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 52 . 1 1 97 97 LEU CD2 C 13 0.448 0.037 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 53 . 1 1 100 100 LEU CD1 C 13 0.134 0.011 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 54 . 1 1 100 100 LEU CD2 C 13 0.255 0.018 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 55 . 1 1 101 101 ALA CB C 13 0.725 0.082 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 56 . 1 1 104 104 ILE CD1 C 13 0.305 0.023 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 57 . 1 1 105 105 ALA CB C 13 0.995 0.052 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 58 . 1 1 116 116 LEU CD1 C 13 0.303 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 59 . 1 1 116 116 LEU CD2 C 13 0.217 0.018 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 60 . 1 1 122 122 VAL CG1 C 13 0.970 0.082 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 61 . 1 1 122 122 VAL CG2 C 13 0.806 0.048 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 62 . 1 1 123 123 ALA CB C 13 0.956 0.040 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 63 . 1 1 133 133 VAL CG1 C 13 0.697 0.053 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 64 . 1 1 133 133 VAL CG2 C 13 0.837 0.044 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 65 . 1 1 134 134 ILE CD1 C 13 0.558 0.027 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 66 . 1 1 138 138 LEU CD1 C 13 0.754 0.062 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 67 . 1 1 138 138 LEU CD2 C 13 0.780 0.069 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 68 . 1 1 140 140 ALA CB C 13 0.926 0.021 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 69 . 1 1 141 141 LEU CD1 C 13 0.366 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 70 . 1 1 142 142 VAL CG1 C 13 0.248 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 71 . 1 1 142 142 VAL CG2 C 13 0.301 0.019 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 72 . 1 1 145 145 ILE CD1 C 13 0.414 0.018 . . . . . . . . . . . . . . . . . . . . . . . 27447 1 stop_ save_