data_27861 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27861 _Entry.Title ; Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-01 _Entry.Accession_date 2019-04-01 _Entry.Last_release_date 2019-04-01 _Entry.Original_release_date 2019-04-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Songhwan Hwang . . . . 27861 2 Carl Oester . . . . 27861 3 Veniamin Chevelkov . . . . 27861 4 Karin Giller . . . . 27861 5 Sascha Lange . . . . 27861 6 Stefan Becker . . . . 27861 7 Adam Lange . . . . 27861 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Leibniz-Forschungsinstitut fuer Molekulare Pharmakologie (FMP)' . 27861 2 . 'Max Planck Institute for Biophysical Chemistry' . 27861 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 27861 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 410 27861 '15N chemical shifts' 199 27861 '1H chemical shifts' 197 27861 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 . . 2020-08-14 2019-03-01 update BMRB 'update entry citation' 27861 1 . . 2019-05-02 2019-03-01 original author 'original release' 27861 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25334 'Entry containing chemical shift assignments for this molecular system.' 27861 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 27861 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31028572 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 73 _Citation.Journal_issue 6-7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-5001 _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 281 _Citation.Page_last 291 _Citation.Year 2019 _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 Songhwan Hwang . . . . 27861 1 2 Carl Oester . . . . 27861 1 3 Veniamin Chevelkov . . . . 27861 1 4 Karin Giller . . . . 27861 1 5 Sascha Lange . . . . 27861 1 6 Stefan Becker . . . . 27861 1 7 Adam Lange . . . . 27861 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hydrogen deuterium exchange' 27861 1 'Molecular dynamics simulation' 27861 1 'Solid-state NMR' 27861 1 'Type 1 pili' 27861 1 'Uropathogenic E. coli' 27861 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27861 _Assembly.ID 1 _Assembly.Name 'Type 1 Pili' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'Type 1 Pili' 1 $FimA A . yes native no yes . . . 27861 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 62 62 SG . . . . . . . . . . . . 27861 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 2N7H . . 'solid-state NMR' . . . 27861 1 yes PDB 5OH0 . . cryo-EM 4.2 . . 27861 1 yes PDB 6C53 . . cryo-EM 4.2 . . 27861 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FimA _Entity.Sf_category entity _Entity.Sf_framecode FimA _Entity.Entry_ID 27861 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FimA _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 ; MAATTVNGGTVHFKGEVVNA ACAVDAGSVDQTVQLGQVRT ASLAQEGATSSAVGFNIQLN DCDTNVASKAAVAFLGTAID AGHTNVLALQSSAAGSATNV GVQILDRTGAALTLDGATFS SETTLNNGTNTIPFQARYFA TGAATPGAANADATFKVQYQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 160 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 27861 1 2 1 ALA . 27861 1 3 2 ALA . 27861 1 4 3 THR . 27861 1 5 4 THR . 27861 1 6 5 VAL . 27861 1 7 6 ASN . 27861 1 8 7 GLY . 27861 1 9 8 GLY . 27861 1 10 9 THR . 27861 1 11 10 VAL . 27861 1 12 11 HIS . 27861 1 13 12 PHE . 27861 1 14 13 LYS . 27861 1 15 14 GLY . 27861 1 16 15 GLU . 27861 1 17 16 VAL . 27861 1 18 17 VAL . 27861 1 19 18 ASN . 27861 1 20 19 ALA . 27861 1 21 20 ALA . 27861 1 22 21 CYS . 27861 1 23 22 ALA . 27861 1 24 23 VAL . 27861 1 25 24 ASP . 27861 1 26 25 ALA . 27861 1 27 26 GLY . 27861 1 28 27 SER . 27861 1 29 28 VAL . 27861 1 30 29 ASP . 27861 1 31 30 GLN . 27861 1 32 31 THR . 27861 1 33 32 VAL . 27861 1 34 33 GLN . 27861 1 35 34 LEU . 27861 1 36 35 GLY . 27861 1 37 36 GLN . 27861 1 38 37 VAL . 27861 1 39 38 ARG . 27861 1 40 39 THR . 27861 1 41 40 ALA . 27861 1 42 41 SER . 27861 1 43 42 LEU . 27861 1 44 43 ALA . 27861 1 45 44 GLN . 27861 1 46 45 GLU . 27861 1 47 46 GLY . 27861 1 48 47 ALA . 27861 1 49 48 THR . 27861 1 50 49 SER . 27861 1 51 50 SER . 27861 1 52 51 ALA . 27861 1 53 52 VAL . 27861 1 54 53 GLY . 27861 1 55 54 PHE . 27861 1 56 55 ASN . 27861 1 57 56 ILE . 27861 1 58 57 GLN . 27861 1 59 58 LEU . 27861 1 60 59 ASN . 27861 1 61 60 ASP . 27861 1 62 61 CYS . 27861 1 63 62 ASP . 27861 1 64 63 THR . 27861 1 65 64 ASN . 27861 1 66 65 VAL . 27861 1 67 66 ALA . 27861 1 68 67 SER . 27861 1 69 68 LYS . 27861 1 70 69 ALA . 27861 1 71 70 ALA . 27861 1 72 71 VAL . 27861 1 73 72 ALA . 27861 1 74 73 PHE . 27861 1 75 74 LEU . 27861 1 76 75 GLY . 27861 1 77 76 THR . 27861 1 78 77 ALA . 27861 1 79 78 ILE . 27861 1 80 79 ASP . 27861 1 81 80 ALA . 27861 1 82 81 GLY . 27861 1 83 82 HIS . 27861 1 84 83 THR . 27861 1 85 84 ASN . 27861 1 86 85 VAL . 27861 1 87 86 LEU . 27861 1 88 87 ALA . 27861 1 89 88 LEU . 27861 1 90 89 GLN . 27861 1 91 90 SER . 27861 1 92 91 SER . 27861 1 93 92 ALA . 27861 1 94 93 ALA . 27861 1 95 94 GLY . 27861 1 96 95 SER . 27861 1 97 96 ALA . 27861 1 98 97 THR . 27861 1 99 98 ASN . 27861 1 100 99 VAL . 27861 1 101 100 GLY . 27861 1 102 101 VAL . 27861 1 103 102 GLN . 27861 1 104 103 ILE . 27861 1 105 104 LEU . 27861 1 106 105 ASP . 27861 1 107 106 ARG . 27861 1 108 107 THR . 27861 1 109 108 GLY . 27861 1 110 109 ALA . 27861 1 111 110 ALA . 27861 1 112 111 LEU . 27861 1 113 112 THR . 27861 1 114 113 LEU . 27861 1 115 114 ASP . 27861 1 116 115 GLY . 27861 1 117 116 ALA . 27861 1 118 117 THR . 27861 1 119 118 PHE . 27861 1 120 119 SER . 27861 1 121 120 SER . 27861 1 122 121 GLU . 27861 1 123 122 THR . 27861 1 124 123 THR . 27861 1 125 124 LEU . 27861 1 126 125 ASN . 27861 1 127 126 ASN . 27861 1 128 127 GLY . 27861 1 129 128 THR . 27861 1 130 129 ASN . 27861 1 131 130 THR . 27861 1 132 131 ILE . 27861 1 133 132 PRO . 27861 1 134 133 PHE . 27861 1 135 134 GLN . 27861 1 136 135 ALA . 27861 1 137 136 ARG . 27861 1 138 137 TYR . 27861 1 139 138 PHE . 27861 1 140 139 ALA . 27861 1 141 140 THR . 27861 1 142 141 GLY . 27861 1 143 142 ALA . 27861 1 144 143 ALA . 27861 1 145 144 THR . 27861 1 146 145 PRO . 27861 1 147 146 GLY . 27861 1 148 147 ALA . 27861 1 149 148 ALA . 27861 1 150 149 ASN . 27861 1 151 150 ALA . 27861 1 152 151 ASP . 27861 1 153 152 ALA . 27861 1 154 153 THR . 27861 1 155 154 PHE . 27861 1 156 155 LYS . 27861 1 157 156 VAL . 27861 1 158 157 GLN . 27861 1 159 158 TYR . 27861 1 160 159 GLN . 27861 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 27861 1 . ALA 2 2 27861 1 . ALA 3 3 27861 1 . THR 4 4 27861 1 . THR 5 5 27861 1 . VAL 6 6 27861 1 . ASN 7 7 27861 1 . GLY 8 8 27861 1 . GLY 9 9 27861 1 . THR 10 10 27861 1 . VAL 11 11 27861 1 . HIS 12 12 27861 1 . PHE 13 13 27861 1 . LYS 14 14 27861 1 . GLY 15 15 27861 1 . GLU 16 16 27861 1 . VAL 17 17 27861 1 . VAL 18 18 27861 1 . ASN 19 19 27861 1 . ALA 20 20 27861 1 . ALA 21 21 27861 1 . CYS 22 22 27861 1 . ALA 23 23 27861 1 . VAL 24 24 27861 1 . ASP 25 25 27861 1 . ALA 26 26 27861 1 . GLY 27 27 27861 1 . SER 28 28 27861 1 . VAL 29 29 27861 1 . ASP 30 30 27861 1 . GLN 31 31 27861 1 . THR 32 32 27861 1 . VAL 33 33 27861 1 . GLN 34 34 27861 1 . LEU 35 35 27861 1 . GLY 36 36 27861 1 . GLN 37 37 27861 1 . VAL 38 38 27861 1 . ARG 39 39 27861 1 . THR 40 40 27861 1 . ALA 41 41 27861 1 . SER 42 42 27861 1 . LEU 43 43 27861 1 . ALA 44 44 27861 1 . GLN 45 45 27861 1 . GLU 46 46 27861 1 . GLY 47 47 27861 1 . ALA 48 48 27861 1 . THR 49 49 27861 1 . SER 50 50 27861 1 . SER 51 51 27861 1 . ALA 52 52 27861 1 . VAL 53 53 27861 1 . GLY 54 54 27861 1 . PHE 55 55 27861 1 . ASN 56 56 27861 1 . ILE 57 57 27861 1 . GLN 58 58 27861 1 . LEU 59 59 27861 1 . ASN 60 60 27861 1 . ASP 61 61 27861 1 . CYS 62 62 27861 1 . ASP 63 63 27861 1 . THR 64 64 27861 1 . ASN 65 65 27861 1 . VAL 66 66 27861 1 . ALA 67 67 27861 1 . SER 68 68 27861 1 . LYS 69 69 27861 1 . ALA 70 70 27861 1 . ALA 71 71 27861 1 . VAL 72 72 27861 1 . ALA 73 73 27861 1 . PHE 74 74 27861 1 . LEU 75 75 27861 1 . GLY 76 76 27861 1 . THR 77 77 27861 1 . ALA 78 78 27861 1 . ILE 79 79 27861 1 . ASP 80 80 27861 1 . ALA 81 81 27861 1 . GLY 82 82 27861 1 . HIS 83 83 27861 1 . THR 84 84 27861 1 . ASN 85 85 27861 1 . VAL 86 86 27861 1 . LEU 87 87 27861 1 . ALA 88 88 27861 1 . LEU 89 89 27861 1 . GLN 90 90 27861 1 . SER 91 91 27861 1 . SER 92 92 27861 1 . ALA 93 93 27861 1 . ALA 94 94 27861 1 . GLY 95 95 27861 1 . SER 96 96 27861 1 . ALA 97 97 27861 1 . THR 98 98 27861 1 . ASN 99 99 27861 1 . VAL 100 100 27861 1 . GLY 101 101 27861 1 . VAL 102 102 27861 1 . GLN 103 103 27861 1 . ILE 104 104 27861 1 . LEU 105 105 27861 1 . ASP 106 106 27861 1 . ARG 107 107 27861 1 . THR 108 108 27861 1 . GLY 109 109 27861 1 . ALA 110 110 27861 1 . ALA 111 111 27861 1 . LEU 112 112 27861 1 . THR 113 113 27861 1 . LEU 114 114 27861 1 . ASP 115 115 27861 1 . GLY 116 116 27861 1 . ALA 117 117 27861 1 . THR 118 118 27861 1 . PHE 119 119 27861 1 . SER 120 120 27861 1 . SER 121 121 27861 1 . GLU 122 122 27861 1 . THR 123 123 27861 1 . THR 124 124 27861 1 . LEU 125 125 27861 1 . ASN 126 126 27861 1 . ASN 127 127 27861 1 . GLY 128 128 27861 1 . THR 129 129 27861 1 . ASN 130 130 27861 1 . THR 131 131 27861 1 . ILE 132 132 27861 1 . PRO 133 133 27861 1 . PHE 134 134 27861 1 . GLN 135 135 27861 1 . ALA 136 136 27861 1 . ARG 137 137 27861 1 . TYR 138 138 27861 1 . PHE 139 139 27861 1 . ALA 140 140 27861 1 . THR 141 141 27861 1 . GLY 142 142 27861 1 . ALA 143 143 27861 1 . ALA 144 144 27861 1 . THR 145 145 27861 1 . PRO 146 146 27861 1 . GLY 147 147 27861 1 . ALA 148 148 27861 1 . ALA 149 149 27861 1 . ASN 150 150 27861 1 . ALA 151 151 27861 1 . ASP 152 152 27861 1 . ALA 153 153 27861 1 . THR 154 154 27861 1 . PHE 155 155 27861 1 . LYS 156 156 27861 1 . VAL 157 157 27861 1 . GLN 158 158 27861 1 . TYR 159 159 27861 1 . GLN 160 160 27861 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27861 _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 $FimA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27861 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 27861 _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 $FimA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32a . . . 27861 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27861 _Sample.ID 1 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 FimA '[U-13C; U-15N; U-2H]' . . 1 $FimA . . 87.5 80 95 % . . . . 27861 1 2 H2O 'natural abundance' . . . . . . 12.5 5 20 % . . . . 27861 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27861 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 27861 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27861 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 7 . pH 27861 1 pressure 1 . atm 27861 1 temperature 295.15 . K 27861 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27861 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27861 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27861 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27861 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 27861 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 27861 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 27861 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D (H)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27861 1 2 '3D (H)CANH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27861 1 3 '3D (H)CONH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27861 1 4 '3D (H)COCA(N)H' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27861 1 5 '3D (H)CA(CO)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27861 1 6 '3D (H)CO(CA)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27861 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 27861 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 27861 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27861 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27861 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 27861 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D (H)NH' . . . 27861 1 2 '3D (H)CANH' . . . 27861 1 3 '3D (H)CONH' . . . 27861 1 4 '3D (H)COCA(N)H' . . . 27861 1 5 '3D (H)CA(CO)NH' . . . 27861 1 6 '3D (H)CO(CA)NH' . . . 27861 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 27861 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4 4 THR C C 13 173.421 0.000 . 1 . . . . . 3 THR C . 27861 1 2 . 1 . 1 4 4 THR CA C 13 62.156 0.000 . 1 . . . . . 3 THR CA . 27861 1 3 . 1 . 1 5 5 THR H H 1 8.703 0.014 . 1 . . . . . 4 THR H . 27861 1 4 . 1 . 1 5 5 THR C C 13 174.616 0.003 . 1 . . . . . 4 THR C . 27861 1 5 . 1 . 1 5 5 THR CA C 13 61.475 0.023 . 1 . . . . . 4 THR CA . 27861 1 6 . 1 . 1 5 5 THR N N 15 122.968 0.059 . 1 . . . . . 4 THR N . 27861 1 7 . 1 . 1 6 6 VAL H H 1 9.452 0.012 . 1 . . . . . 5 VAL H . 27861 1 8 . 1 . 1 6 6 VAL C C 13 174.448 0.009 . 1 . . . . . 5 VAL C . 27861 1 9 . 1 . 1 6 6 VAL CA C 13 58.360 0.031 . 1 . . . . . 5 VAL CA . 27861 1 10 . 1 . 1 6 6 VAL N N 15 120.814 0.054 . 1 . . . . . 5 VAL N . 27861 1 11 . 1 . 1 7 7 ASN H H 1 8.661 0.010 . 1 . . . . . 6 ASN H . 27861 1 12 . 1 . 1 7 7 ASN C C 13 172.455 0.056 . 1 . . . . . 6 ASN C . 27861 1 13 . 1 . 1 7 7 ASN CA C 13 55.139 0.030 . 1 . . . . . 6 ASN CA . 27861 1 14 . 1 . 1 7 7 ASN N N 15 119.890 0.036 . 1 . . . . . 6 ASN N . 27861 1 15 . 1 . 1 8 8 GLY H H 1 7.465 0.009 . 1 . . . . . 7 GLY H . 27861 1 16 . 1 . 1 8 8 GLY C C 13 171.252 0.104 . 1 . . . . . 7 GLY C . 27861 1 17 . 1 . 1 8 8 GLY CA C 13 45.662 0.016 . 1 . . . . . 7 GLY CA . 27861 1 18 . 1 . 1 8 8 GLY N N 15 111.428 0.076 . 1 . . . . . 7 GLY N . 27861 1 19 . 1 . 1 9 9 GLY H H 1 5.859 0.021 . 1 . . . . . 8 GLY H . 27861 1 20 . 1 . 1 9 9 GLY C C 13 172.443 0.140 . 1 . . . . . 8 GLY C . 27861 1 21 . 1 . 1 9 9 GLY CA C 13 46.466 0.046 . 1 . . . . . 8 GLY CA . 27861 1 22 . 1 . 1 9 9 GLY N N 15 106.938 0.086 . 1 . . . . . 8 GLY N . 27861 1 23 . 1 . 1 10 10 THR H H 1 8.781 0.013 . 1 . . . . . 9 THR H . 27861 1 24 . 1 . 1 10 10 THR C C 13 172.272 0.059 . 1 . . . . . 9 THR C . 27861 1 25 . 1 . 1 10 10 THR CA C 13 62.042 0.054 . 1 . . . . . 9 THR CA . 27861 1 26 . 1 . 1 10 10 THR N N 15 119.839 0.103 . 1 . . . . . 9 THR N . 27861 1 27 . 1 . 1 11 11 VAL H H 1 9.143 0.016 . 1 . . . . . 10 VAL H . 27861 1 28 . 1 . 1 11 11 VAL C C 13 172.112 0.028 . 1 . . . . . 10 VAL C . 27861 1 29 . 1 . 1 11 11 VAL CA C 13 60.210 0.020 . 1 . . . . . 10 VAL CA . 27861 1 30 . 1 . 1 11 11 VAL N N 15 124.123 0.047 . 1 . . . . . 10 VAL N . 27861 1 31 . 1 . 1 12 12 HIS H H 1 8.336 0.005 . 1 . . . . . 11 HIS H . 27861 1 32 . 1 . 1 12 12 HIS C C 13 173.156 0.016 . 1 . . . . . 11 HIS C . 27861 1 33 . 1 . 1 12 12 HIS CA C 13 53.178 0.007 . 1 . . . . . 11 HIS CA . 27861 1 34 . 1 . 1 12 12 HIS N N 15 123.658 0.167 . 1 . . . . . 11 HIS N . 27861 1 35 . 1 . 1 13 13 PHE H H 1 9.614 0.004 . 1 . . . . . 12 PHE H . 27861 1 36 . 1 . 1 13 13 PHE C C 13 176.007 0.037 . 1 . . . . . 12 PHE C . 27861 1 37 . 1 . 1 13 13 PHE CA C 13 57.262 0.015 . 1 . . . . . 12 PHE CA . 27861 1 38 . 1 . 1 13 13 PHE N N 15 123.286 0.044 . 1 . . . . . 12 PHE N . 27861 1 39 . 1 . 1 14 14 LYS H H 1 8.776 0.007 . 1 . . . . . 13 LYS H . 27861 1 40 . 1 . 1 14 14 LYS C C 13 174.350 0.012 . 1 . . . . . 13 LYS C . 27861 1 41 . 1 . 1 14 14 LYS CA C 13 53.330 0.003 . 1 . . . . . 13 LYS CA . 27861 1 42 . 1 . 1 14 14 LYS N N 15 122.936 0.036 . 1 . . . . . 13 LYS N . 27861 1 43 . 1 . 1 15 15 GLY H H 1 7.938 0.008 . 1 . . . . . 14 GLY H . 27861 1 44 . 1 . 1 15 15 GLY C C 13 173.308 0.058 . 1 . . . . . 14 GLY C . 27861 1 45 . 1 . 1 15 15 GLY CA C 13 46.508 0.034 . 1 . . . . . 14 GLY CA . 27861 1 46 . 1 . 1 15 15 GLY N N 15 108.921 0.035 . 1 . . . . . 14 GLY N . 27861 1 47 . 1 . 1 16 16 GLU H H 1 7.715 0.003 . 1 . . . . . 15 GLU H . 27861 1 48 . 1 . 1 16 16 GLU C C 13 173.258 0.008 . 1 . . . . . 15 GLU C . 27861 1 49 . 1 . 1 16 16 GLU CA C 13 56.546 0.040 . 1 . . . . . 15 GLU CA . 27861 1 50 . 1 . 1 16 16 GLU N N 15 117.790 0.063 . 1 . . . . . 15 GLU N . 27861 1 51 . 1 . 1 17 17 VAL H H 1 8.988 0.009 . 1 . . . . . 16 VAL H . 27861 1 52 . 1 . 1 17 17 VAL C C 13 176.912 0.009 . 1 . . . . . 16 VAL C . 27861 1 53 . 1 . 1 17 17 VAL CA C 13 60.067 0.016 . 1 . . . . . 16 VAL CA . 27861 1 54 . 1 . 1 17 17 VAL N N 15 125.734 0.056 . 1 . . . . . 16 VAL N . 27861 1 55 . 1 . 1 18 18 VAL H H 1 9.312 0.004 . 1 . . . . . 17 VAL H . 27861 1 56 . 1 . 1 18 18 VAL C C 13 174.236 0.057 . 1 . . . . . 17 VAL C . 27861 1 57 . 1 . 1 18 18 VAL CA C 13 58.755 0.009 . 1 . . . . . 17 VAL CA . 27861 1 58 . 1 . 1 18 18 VAL N N 15 121.117 0.055 . 1 . . . . . 17 VAL N . 27861 1 59 . 1 . 1 19 19 ASN H H 1 9.240 0.015 . 1 . . . . . 18 ASN H . 27861 1 60 . 1 . 1 19 19 ASN C C 13 173.549 0.039 . 1 . . . . . 18 ASN C . 27861 1 61 . 1 . 1 19 19 ASN CA C 13 51.116 0.034 . 1 . . . . . 18 ASN CA . 27861 1 62 . 1 . 1 19 19 ASN N N 15 122.687 0.074 . 1 . . . . . 18 ASN N . 27861 1 63 . 1 . 1 20 20 ALA H H 1 7.555 0.010 . 1 . . . . . 19 ALA H . 27861 1 64 . 1 . 1 20 20 ALA C C 13 176.864 0.049 . 1 . . . . . 19 ALA C . 27861 1 65 . 1 . 1 20 20 ALA CA C 13 50.897 0.043 . 1 . . . . . 19 ALA CA . 27861 1 66 . 1 . 1 20 20 ALA N N 15 121.267 0.004 . 1 . . . . . 19 ALA N . 27861 1 67 . 1 . 1 21 21 ALA H H 1 7.165 0.019 . 1 . . . . . 20 ALA H . 27861 1 68 . 1 . 1 21 21 ALA C C 13 174.530 0.120 . 1 . . . . . 20 ALA C . 27861 1 69 . 1 . 1 21 21 ALA CA C 13 54.485 0.047 . 1 . . . . . 20 ALA CA . 27861 1 70 . 1 . 1 21 21 ALA N N 15 118.333 0.032 . 1 . . . . . 20 ALA N . 27861 1 71 . 1 . 1 22 22 CYS H H 1 6.066 0.018 . 1 . . . . . 21 CYS H . 27861 1 72 . 1 . 1 22 22 CYS C C 13 171.353 0.035 . 1 . . . . . 21 CYS C . 27861 1 73 . 1 . 1 22 22 CYS CA C 13 53.224 0.012 . 1 . . . . . 21 CYS CA . 27861 1 74 . 1 . 1 22 22 CYS N N 15 104.017 0.170 . 1 . . . . . 21 CYS N . 27861 1 75 . 1 . 1 23 23 ALA H H 1 9.060 0.014 . 1 . . . . . 22 ALA H . 27861 1 76 . 1 . 1 23 23 ALA C C 13 175.686 0.040 . 1 . . . . . 22 ALA C . 27861 1 77 . 1 . 1 23 23 ALA CA C 13 49.943 0.184 . 1 . . . . . 22 ALA CA . 27861 1 78 . 1 . 1 23 23 ALA N N 15 123.303 0.038 . 1 . . . . . 22 ALA N . 27861 1 79 . 1 . 1 24 24 VAL H H 1 9.089 0.012 . 1 . . . . . 23 VAL H . 27861 1 80 . 1 . 1 24 24 VAL C C 13 177.004 0.000 . 1 . . . . . 23 VAL C . 27861 1 81 . 1 . 1 24 24 VAL CA C 13 65.325 0.076 . 1 . . . . . 23 VAL CA . 27861 1 82 . 1 . 1 24 24 VAL N N 15 126.075 0.061 . 1 . . . . . 23 VAL N . 27861 1 83 . 1 . 1 25 25 ASP H H 1 8.469 0.023 . 1 . . . . . 24 ASP H . 27861 1 84 . 1 . 1 25 25 ASP C C 13 177.226 0.147 . 1 . . . . . 24 ASP C . 27861 1 85 . 1 . 1 25 25 ASP CA C 13 56.146 0.084 . 1 . . . . . 24 ASP CA . 27861 1 86 . 1 . 1 25 25 ASP N N 15 127.957 0.089 . 1 . . . . . 24 ASP N . 27861 1 87 . 1 . 1 26 26 ALA H H 1 9.559 0.014 . 1 . . . . . 25 ALA H . 27861 1 88 . 1 . 1 26 26 ALA C C 13 178.769 0.033 . 1 . . . . . 25 ALA C . 27861 1 89 . 1 . 1 26 26 ALA CA C 13 56.375 0.014 . 1 . . . . . 25 ALA CA . 27861 1 90 . 1 . 1 26 26 ALA N N 15 127.506 0.045 . 1 . . . . . 25 ALA N . 27861 1 91 . 1 . 1 27 27 GLY H H 1 8.709 0.010 . 1 . . . . . 26 GLY H . 27861 1 92 . 1 . 1 27 27 GLY C C 13 175.099 0.071 . 1 . . . . . 26 GLY C . 27861 1 93 . 1 . 1 27 27 GLY CA C 13 46.211 0.011 . 1 . . . . . 26 GLY CA . 27861 1 94 . 1 . 1 27 27 GLY N N 15 104.517 0.030 . 1 . . . . . 26 GLY N . 27861 1 95 . 1 . 1 28 28 SER H H 1 8.160 0.023 . 1 . . . . . 27 SER H . 27861 1 96 . 1 . 1 28 28 SER C C 13 174.403 0.019 . 1 . . . . . 27 SER C . 27861 1 97 . 1 . 1 28 28 SER CA C 13 59.119 0.002 . 1 . . . . . 27 SER CA . 27861 1 98 . 1 . 1 28 28 SER N N 15 113.237 0.086 . 1 . . . . . 27 SER N . 27861 1 99 . 1 . 1 29 29 VAL H H 1 7.253 0.032 . 1 . . . . . 28 VAL H . 27861 1 100 . 1 . 1 29 29 VAL C C 13 176.328 0.060 . 1 . . . . . 28 VAL C . 27861 1 101 . 1 . 1 29 29 VAL CA C 13 64.530 0.100 . 1 . . . . . 28 VAL CA . 27861 1 102 . 1 . 1 29 29 VAL N N 15 116.390 0.262 . 1 . . . . . 28 VAL N . 27861 1 103 . 1 . 1 30 30 ASP H H 1 8.087 0.039 . 1 . . . . . 29 ASP H . 27861 1 104 . 1 . 1 30 30 ASP C C 13 174.896 0.000 . 1 . . . . . 29 ASP C . 27861 1 105 . 1 . 1 30 30 ASP CA C 13 54.604 0.156 . 1 . . . . . 29 ASP CA . 27861 1 106 . 1 . 1 30 30 ASP N N 15 123.685 0.124 . 1 . . . . . 29 ASP N . 27861 1 107 . 1 . 1 31 31 GLN H H 1 7.838 0.008 . 1 . . . . . 30 GLN H . 27861 1 108 . 1 . 1 31 31 GLN C C 13 173.998 0.039 . 1 . . . . . 30 GLN C . 27861 1 109 . 1 . 1 31 31 GLN CA C 13 54.804 0.009 . 1 . . . . . 30 GLN CA . 27861 1 110 . 1 . 1 31 31 GLN N N 15 120.354 0.085 . 1 . . . . . 30 GLN N . 27861 1 111 . 1 . 1 32 32 THR H H 1 8.961 0.005 . 1 . . . . . 31 THR H . 27861 1 112 . 1 . 1 32 32 THR C C 13 173.443 0.035 . 1 . . . . . 31 THR C . 27861 1 113 . 1 . 1 32 32 THR CA C 13 62.080 0.023 . 1 . . . . . 31 THR CA . 27861 1 114 . 1 . 1 32 32 THR N N 15 119.193 0.028 . 1 . . . . . 31 THR N . 27861 1 115 . 1 . 1 33 33 VAL H H 1 9.342 0.010 . 1 . . . . . 32 VAL H . 27861 1 116 . 1 . 1 33 33 VAL C C 13 173.781 0.010 . 1 . . . . . 32 VAL C . 27861 1 117 . 1 . 1 33 33 VAL CA C 13 61.100 0.021 . 1 . . . . . 32 VAL CA . 27861 1 118 . 1 . 1 33 33 VAL N N 15 131.544 0.039 . 1 . . . . . 32 VAL N . 27861 1 119 . 1 . 1 34 34 GLN H H 1 8.807 0.005 . 1 . . . . . 33 GLN H . 27861 1 120 . 1 . 1 34 34 GLN C C 13 174.884 0.016 . 1 . . . . . 33 GLN C . 27861 1 121 . 1 . 1 34 34 GLN CA C 13 54.153 0.007 . 1 . . . . . 33 GLN CA . 27861 1 122 . 1 . 1 34 34 GLN N N 15 128.507 0.045 . 1 . . . . . 33 GLN N . 27861 1 123 . 1 . 1 35 35 LEU H H 1 9.925 0.008 . 1 . . . . . 34 LEU H . 27861 1 124 . 1 . 1 35 35 LEU C C 13 177.109 0.010 . 1 . . . . . 34 LEU C . 27861 1 125 . 1 . 1 35 35 LEU CA C 13 57.551 0.010 . 1 . . . . . 34 LEU CA . 27861 1 126 . 1 . 1 35 35 LEU N N 15 127.536 0.028 . 1 . . . . . 34 LEU N . 27861 1 127 . 1 . 1 36 36 GLY H H 1 8.636 0.015 . 1 . . . . . 35 GLY H . 27861 1 128 . 1 . 1 36 36 GLY C C 13 172.187 0.025 . 1 . . . . . 35 GLY C . 27861 1 129 . 1 . 1 36 36 GLY CA C 13 43.785 0.110 . 1 . . . . . 35 GLY CA . 27861 1 130 . 1 . 1 36 36 GLY N N 15 104.715 0.011 . 1 . . . . . 35 GLY N . 27861 1 131 . 1 . 1 37 37 GLN H H 1 6.741 0.022 . 1 . . . . . 36 GLN H . 27861 1 132 . 1 . 1 37 37 GLN C C 13 176.106 0.101 . 1 . . . . . 36 GLN C . 27861 1 133 . 1 . 1 37 37 GLN CA C 13 53.787 0.048 . 1 . . . . . 36 GLN CA . 27861 1 134 . 1 . 1 37 37 GLN N N 15 111.295 0.086 . 1 . . . . . 36 GLN N . 27861 1 135 . 1 . 1 38 38 VAL H H 1 8.409 0.009 . 1 . . . . . 37 VAL H . 27861 1 136 . 1 . 1 38 38 VAL C C 13 172.458 0.017 . 1 . . . . . 37 VAL C . 27861 1 137 . 1 . 1 38 38 VAL CA C 13 59.856 0.008 . 1 . . . . . 37 VAL CA . 27861 1 138 . 1 . 1 38 38 VAL N N 15 117.483 0.085 . 1 . . . . . 37 VAL N . 27861 1 139 . 1 . 1 39 39 ARG H H 1 8.765 0.008 . 1 . . . . . 38 ARG H . 27861 1 140 . 1 . 1 39 39 ARG C C 13 179.553 0.097 . 1 . . . . . 38 ARG C . 27861 1 141 . 1 . 1 39 39 ARG CA C 13 55.714 0.039 . 1 . . . . . 38 ARG CA . 27861 1 142 . 1 . 1 39 39 ARG N N 15 127.083 0.006 . 1 . . . . . 38 ARG N . 27861 1 143 . 1 . 1 40 40 THR H H 1 9.052 0.010 . 1 . . . . . 39 THR H . 27861 1 144 . 1 . 1 40 40 THR C C 13 178.556 0.068 . 1 . . . . . 39 THR C . 27861 1 145 . 1 . 1 40 40 THR CA C 13 65.535 0.023 . 1 . . . . . 39 THR CA . 27861 1 146 . 1 . 1 40 40 THR N N 15 115.515 0.026 . 1 . . . . . 39 THR N . 27861 1 147 . 1 . 1 41 41 ALA H H 1 8.304 0.015 . 1 . . . . . 40 ALA H . 27861 1 148 . 1 . 1 41 41 ALA C C 13 179.058 0.045 . 1 . . . . . 40 ALA C . 27861 1 149 . 1 . 1 41 41 ALA CA C 13 54.489 0.016 . 1 . . . . . 40 ALA CA . 27861 1 150 . 1 . 1 41 41 ALA N N 15 123.210 0.056 . 1 . . . . . 40 ALA N . 27861 1 151 . 1 . 1 42 42 SER H H 1 7.555 0.007 . 1 . . . . . 41 SER H . 27861 1 152 . 1 . 1 42 42 SER C C 13 172.788 0.024 . 1 . . . . . 41 SER C . 27861 1 153 . 1 . 1 42 42 SER CA C 13 59.401 0.090 . 1 . . . . . 41 SER CA . 27861 1 154 . 1 . 1 42 42 SER N N 15 112.306 0.030 . 1 . . . . . 41 SER N . 27861 1 155 . 1 . 1 43 43 LEU H H 1 7.355 0.011 . 1 . . . . . 42 LEU H . 27861 1 156 . 1 . 1 43 43 LEU C C 13 174.596 0.030 . 1 . . . . . 42 LEU C . 27861 1 157 . 1 . 1 43 43 LEU CA C 13 51.743 0.007 . 1 . . . . . 42 LEU CA . 27861 1 158 . 1 . 1 43 43 LEU N N 15 123.503 0.067 . 1 . . . . . 42 LEU N . 27861 1 159 . 1 . 1 44 44 ALA H H 1 7.682 0.011 . 1 . . . . . 43 ALA H . 27861 1 160 . 1 . 1 44 44 ALA C C 13 176.707 0.021 . 1 . . . . . 43 ALA C . 27861 1 161 . 1 . 1 44 44 ALA CA C 13 53.260 0.009 . 1 . . . . . 43 ALA CA . 27861 1 162 . 1 . 1 44 44 ALA N N 15 118.736 0.055 . 1 . . . . . 43 ALA N . 27861 1 163 . 1 . 1 45 45 GLN H H 1 7.048 0.004 . 1 . . . . . 44 GLN H . 27861 1 164 . 1 . 1 45 45 GLN C C 13 172.737 0.007 . 1 . . . . . 44 GLN C . 27861 1 165 . 1 . 1 45 45 GLN CA C 13 53.364 0.011 . 1 . . . . . 44 GLN CA . 27861 1 166 . 1 . 1 45 45 GLN N N 15 112.070 0.037 . 1 . . . . . 44 GLN N . 27861 1 167 . 1 . 1 46 46 GLU H H 1 8.531 0.002 . 1 . . . . . 45 GLU H . 27861 1 168 . 1 . 1 46 46 GLU C C 13 177.287 0.050 . 1 . . . . . 45 GLU C . 27861 1 169 . 1 . 1 46 46 GLU CA C 13 57.039 0.029 . 1 . . . . . 45 GLU CA . 27861 1 170 . 1 . 1 46 46 GLU N N 15 120.270 0.023 . 1 . . . . . 45 GLU N . 27861 1 171 . 1 . 1 47 47 GLY H H 1 8.648 0.015 . 1 . . . . . 46 GLY H . 27861 1 172 . 1 . 1 47 47 GLY C C 13 173.764 0.032 . 1 . . . . . 46 GLY C . 27861 1 173 . 1 . 1 47 47 GLY CA C 13 44.431 0.007 . 1 . . . . . 46 GLY CA . 27861 1 174 . 1 . 1 47 47 GLY N N 15 115.149 0.064 . 1 . . . . . 46 GLY N . 27861 1 175 . 1 . 1 48 48 ALA H H 1 7.682 0.004 . 1 . . . . . 47 ALA H . 27861 1 176 . 1 . 1 48 48 ALA C C 13 175.618 0.059 . 1 . . . . . 47 ALA C . 27861 1 177 . 1 . 1 48 48 ALA CA C 13 52.741 0.014 . 1 . . . . . 47 ALA CA . 27861 1 178 . 1 . 1 48 48 ALA N N 15 123.873 0.026 . 1 . . . . . 47 ALA N . 27861 1 179 . 1 . 1 49 49 THR H H 1 8.107 0.003 . 1 . . . . . 48 THR H . 27861 1 180 . 1 . 1 49 49 THR C C 13 175.330 0.017 . 1 . . . . . 48 THR C . 27861 1 181 . 1 . 1 49 49 THR CA C 13 58.321 0.019 . 1 . . . . . 48 THR CA . 27861 1 182 . 1 . 1 49 49 THR N N 15 108.147 0.019 . 1 . . . . . 48 THR N . 27861 1 183 . 1 . 1 50 50 SER H H 1 8.825 0.015 . 1 . . . . . 49 SER H . 27861 1 184 . 1 . 1 50 50 SER C C 13 174.633 0.074 . 1 . . . . . 49 SER C . 27861 1 185 . 1 . 1 50 50 SER CA C 13 57.647 0.029 . 1 . . . . . 49 SER CA . 27861 1 186 . 1 . 1 50 50 SER N N 15 117.757 0.076 . 1 . . . . . 49 SER N . 27861 1 187 . 1 . 1 51 51 SER H H 1 8.178 0.015 . 1 . . . . . 50 SER H . 27861 1 188 . 1 . 1 51 51 SER C C 13 172.706 0.020 . 1 . . . . . 50 SER C . 27861 1 189 . 1 . 1 51 51 SER CA C 13 59.667 0.030 . 1 . . . . . 50 SER CA . 27861 1 190 . 1 . 1 51 51 SER N N 15 114.432 0.043 . 1 . . . . . 50 SER N . 27861 1 191 . 1 . 1 52 52 ALA H H 1 8.688 0.005 . 1 . . . . . 51 ALA H . 27861 1 192 . 1 . 1 52 52 ALA C C 13 176.800 0.043 . 1 . . . . . 51 ALA C . 27861 1 193 . 1 . 1 52 52 ALA CA C 13 51.150 0.014 . 1 . . . . . 51 ALA CA . 27861 1 194 . 1 . 1 52 52 ALA N N 15 124.105 0.035 . 1 . . . . . 51 ALA N . 27861 1 195 . 1 . 1 53 53 VAL H H 1 8.591 0.007 . 1 . . . . . 52 VAL H . 27861 1 196 . 1 . 1 53 53 VAL C C 13 175.255 0.049 . 1 . . . . . 52 VAL C . 27861 1 197 . 1 . 1 53 53 VAL CA C 13 60.954 0.029 . 1 . . . . . 52 VAL CA . 27861 1 198 . 1 . 1 53 53 VAL N N 15 114.593 0.040 . 1 . . . . . 52 VAL N . 27861 1 199 . 1 . 1 54 54 GLY H H 1 9.070 0.005 . 1 . . . . . 53 GLY H . 27861 1 200 . 1 . 1 54 54 GLY C C 13 173.660 0.029 . 1 . . . . . 53 GLY C . 27861 1 201 . 1 . 1 54 54 GLY CA C 13 44.708 0.025 . 1 . . . . . 53 GLY CA . 27861 1 202 . 1 . 1 54 54 GLY N N 15 111.917 0.013 . 1 . . . . . 53 GLY N . 27861 1 203 . 1 . 1 55 55 PHE H H 1 8.417 0.005 . 1 . . . . . 54 PHE H . 27861 1 204 . 1 . 1 55 55 PHE C C 13 171.121 0.048 . 1 . . . . . 54 PHE C . 27861 1 205 . 1 . 1 55 55 PHE CA C 13 57.237 0.025 . 1 . . . . . 54 PHE CA . 27861 1 206 . 1 . 1 55 55 PHE N N 15 117.222 0.067 . 1 . . . . . 54 PHE N . 27861 1 207 . 1 . 1 56 56 ASN H H 1 9.241 0.002 . 1 . . . . . 55 ASN H . 27861 1 208 . 1 . 1 56 56 ASN C C 13 175.252 0.006 . 1 . . . . . 55 ASN C . 27861 1 209 . 1 . 1 56 56 ASN CA C 13 51.537 0.003 . 1 . . . . . 55 ASN CA . 27861 1 210 . 1 . 1 56 56 ASN N N 15 117.334 0.056 . 1 . . . . . 55 ASN N . 27861 1 211 . 1 . 1 57 57 ILE H H 1 8.803 0.021 . 1 . . . . . 56 ILE H . 27861 1 212 . 1 . 1 57 57 ILE C C 13 173.735 0.027 . 1 . . . . . 56 ILE C . 27861 1 213 . 1 . 1 57 57 ILE CA C 13 61.085 0.011 . 1 . . . . . 56 ILE CA . 27861 1 214 . 1 . 1 57 57 ILE N N 15 119.890 0.051 . 1 . . . . . 56 ILE N . 27861 1 215 . 1 . 1 58 58 GLN H H 1 8.826 0.012 . 1 . . . . . 57 GLN H . 27861 1 216 . 1 . 1 58 58 GLN C C 13 173.603 0.010 . 1 . . . . . 57 GLN C . 27861 1 217 . 1 . 1 58 58 GLN CA C 13 55.107 0.040 . 1 . . . . . 57 GLN CA . 27861 1 218 . 1 . 1 58 58 GLN N N 15 128.559 0.101 . 1 . . . . . 57 GLN N . 27861 1 219 . 1 . 1 59 59 LEU H H 1 9.203 0.009 . 1 . . . . . 58 LEU H . 27861 1 220 . 1 . 1 59 59 LEU C C 13 173.755 0.045 . 1 . . . . . 58 LEU C . 27861 1 221 . 1 . 1 59 59 LEU CA C 13 52.859 0.015 . 1 . . . . . 58 LEU CA . 27861 1 222 . 1 . 1 59 59 LEU N N 15 127.484 0.100 . 1 . . . . . 58 LEU N . 27861 1 223 . 1 . 1 60 60 ASN H H 1 9.513 0.010 . 1 . . . . . 59 ASN H . 27861 1 224 . 1 . 1 60 60 ASN C C 13 176.005 0.012 . 1 . . . . . 59 ASN C . 27861 1 225 . 1 . 1 60 60 ASN CA C 13 50.695 0.023 . 1 . . . . . 59 ASN CA . 27861 1 226 . 1 . 1 60 60 ASN N N 15 118.788 0.078 . 1 . . . . . 59 ASN N . 27861 1 227 . 1 . 1 61 61 ASP H H 1 9.629 0.020 . 1 . . . . . 60 ASP H . 27861 1 228 . 1 . 1 61 61 ASP C C 13 174.517 0.088 . 1 . . . . . 60 ASP C . 27861 1 229 . 1 . 1 61 61 ASP CA C 13 54.160 0.012 . 1 . . . . . 60 ASP CA . 27861 1 230 . 1 . 1 61 61 ASP N N 15 118.008 0.019 . 1 . . . . . 60 ASP N . 27861 1 231 . 1 . 1 62 62 CYS H H 1 8.649 0.015 . 1 . . . . . 61 CYS H . 27861 1 232 . 1 . 1 62 62 CYS C C 13 177.562 0.054 . 1 . . . . . 61 CYS C . 27861 1 233 . 1 . 1 62 62 CYS CA C 13 56.317 0.033 . 1 . . . . . 61 CYS CA . 27861 1 234 . 1 . 1 62 62 CYS N N 15 112.204 0.145 . 1 . . . . . 61 CYS N . 27861 1 235 . 1 . 1 63 63 ASP H H 1 8.123 0.012 . 1 . . . . . 62 ASP H . 27861 1 236 . 1 . 1 63 63 ASP C C 13 178.048 0.070 . 1 . . . . . 62 ASP C . 27861 1 237 . 1 . 1 63 63 ASP CA C 13 52.270 0.048 . 1 . . . . . 62 ASP CA . 27861 1 238 . 1 . 1 63 63 ASP N N 15 122.262 0.064 . 1 . . . . . 62 ASP N . 27861 1 239 . 1 . 1 64 64 THR H H 1 8.683 0.009 . 1 . . . . . 63 THR H . 27861 1 240 . 1 . 1 64 64 THR C C 13 176.425 0.044 . 1 . . . . . 63 THR C . 27861 1 241 . 1 . 1 64 64 THR CA C 13 63.074 0.012 . 1 . . . . . 63 THR CA . 27861 1 242 . 1 . 1 64 64 THR N N 15 116.242 0.033 . 1 . . . . . 63 THR N . 27861 1 243 . 1 . 1 65 65 ASN H H 1 8.976 0.017 . 1 . . . . . 64 ASN H . 27861 1 244 . 1 . 1 65 65 ASN C C 13 176.268 0.040 . 1 . . . . . 64 ASN C . 27861 1 245 . 1 . 1 65 65 ASN CA C 13 54.705 0.065 . 1 . . . . . 64 ASN CA . 27861 1 246 . 1 . 1 65 65 ASN N N 15 119.784 0.176 . 1 . . . . . 64 ASN N . 27861 1 247 . 1 . 1 66 66 VAL H H 1 7.867 0.014 . 1 . . . . . 65 VAL H . 27861 1 248 . 1 . 1 66 66 VAL C C 13 175.492 0.050 . 1 . . . . . 65 VAL C . 27861 1 249 . 1 . 1 66 66 VAL CA C 13 63.976 0.069 . 1 . . . . . 65 VAL CA . 27861 1 250 . 1 . 1 66 66 VAL N N 15 120.667 0.041 . 1 . . . . . 65 VAL N . 27861 1 251 . 1 . 1 67 67 ALA H H 1 7.394 0.004 . 1 . . . . . 66 ALA H . 27861 1 252 . 1 . 1 67 67 ALA C C 13 173.692 0.086 . 1 . . . . . 66 ALA C . 27861 1 253 . 1 . 1 67 67 ALA CA C 13 52.093 0.009 . 1 . . . . . 66 ALA CA . 27861 1 254 . 1 . 1 67 67 ALA N N 15 119.494 0.046 . 1 . . . . . 66 ALA N . 27861 1 255 . 1 . 1 68 68 SER H H 1 9.013 0.025 . 1 . . . . . 67 SER H . 27861 1 256 . 1 . 1 68 68 SER C C 13 174.873 0.101 . 1 . . . . . 67 SER C . 27861 1 257 . 1 . 1 68 68 SER CA C 13 58.483 0.033 . 1 . . . . . 67 SER CA . 27861 1 258 . 1 . 1 68 68 SER N N 15 111.938 0.138 . 1 . . . . . 67 SER N . 27861 1 259 . 1 . 1 69 69 LYS H H 1 8.738 0.007 . 1 . . . . . 68 LYS H . 27861 1 260 . 1 . 1 69 69 LYS C C 13 174.366 0.011 . 1 . . . . . 68 LYS C . 27861 1 261 . 1 . 1 69 69 LYS CA C 13 55.088 0.035 . 1 . . . . . 68 LYS CA . 27861 1 262 . 1 . 1 69 69 LYS N N 15 122.778 0.082 . 1 . . . . . 68 LYS N . 27861 1 263 . 1 . 1 70 70 ALA H H 1 8.417 0.013 . 1 . . . . . 69 ALA H . 27861 1 264 . 1 . 1 70 70 ALA C C 13 176.202 0.010 . 1 . . . . . 69 ALA C . 27861 1 265 . 1 . 1 70 70 ALA CA C 13 49.771 0.034 . 1 . . . . . 69 ALA CA . 27861 1 266 . 1 . 1 70 70 ALA N N 15 119.364 0.046 . 1 . . . . . 69 ALA N . 27861 1 267 . 1 . 1 71 71 ALA H H 1 8.822 0.011 . 1 . . . . . 70 ALA H . 27861 1 268 . 1 . 1 71 71 ALA C C 13 174.460 0.022 . 1 . . . . . 70 ALA C . 27861 1 269 . 1 . 1 71 71 ALA CA C 13 51.447 0.052 . 1 . . . . . 70 ALA CA . 27861 1 270 . 1 . 1 71 71 ALA N N 15 123.653 0.052 . 1 . . . . . 70 ALA N . 27861 1 271 . 1 . 1 72 72 VAL H H 1 8.953 0.001 . 1 . . . . . 71 VAL H . 27861 1 272 . 1 . 1 72 72 VAL C C 13 174.026 0.046 . 1 . . . . . 71 VAL C . 27861 1 273 . 1 . 1 72 72 VAL CA C 13 60.871 0.030 . 1 . . . . . 71 VAL CA . 27861 1 274 . 1 . 1 72 72 VAL N N 15 119.890 0.064 . 1 . . . . . 71 VAL N . 27861 1 275 . 1 . 1 73 73 ALA H H 1 8.078 0.017 . 1 . . . . . 72 ALA H . 27861 1 276 . 1 . 1 73 73 ALA C C 13 176.196 0.079 . 1 . . . . . 72 ALA C . 27861 1 277 . 1 . 1 73 73 ALA CA C 13 49.886 0.051 . 1 . . . . . 72 ALA CA . 27861 1 278 . 1 . 1 73 73 ALA N N 15 127.767 0.092 . 1 . . . . . 72 ALA N . 27861 1 279 . 1 . 1 74 74 PHE H H 1 9.953 0.021 . 1 . . . . . 73 PHE H . 27861 1 280 . 1 . 1 74 74 PHE C C 13 174.432 0.036 . 1 . . . . . 73 PHE C . 27861 1 281 . 1 . 1 74 74 PHE CA C 13 56.983 0.136 . 1 . . . . . 73 PHE CA . 27861 1 282 . 1 . 1 74 74 PHE N N 15 120.883 0.140 . 1 . . . . . 73 PHE N . 27861 1 283 . 1 . 1 75 75 LEU H H 1 9.271 0.009 . 1 . . . . . 74 LEU H . 27861 1 284 . 1 . 1 75 75 LEU C C 13 174.865 0.076 . 1 . . . . . 74 LEU C . 27861 1 285 . 1 . 1 75 75 LEU CA C 13 53.145 0.025 . 1 . . . . . 74 LEU CA . 27861 1 286 . 1 . 1 75 75 LEU N N 15 123.476 0.086 . 1 . . . . . 74 LEU N . 27861 1 287 . 1 . 1 76 76 GLY H H 1 8.096 0.004 . 1 . . . . . 75 GLY H . 27861 1 288 . 1 . 1 76 76 GLY C C 13 169.697 0.037 . 1 . . . . . 75 GLY C . 27861 1 289 . 1 . 1 76 76 GLY CA C 13 44.431 0.028 . 1 . . . . . 75 GLY CA . 27861 1 290 . 1 . 1 76 76 GLY N N 15 111.865 0.026 . 1 . . . . . 75 GLY N . 27861 1 291 . 1 . 1 77 77 THR H H 1 8.660 0.011 . 1 . . . . . 76 THR H . 27861 1 292 . 1 . 1 77 77 THR C C 13 173.230 0.045 . 1 . . . . . 76 THR C . 27861 1 293 . 1 . 1 77 77 THR CA C 13 62.922 0.033 . 1 . . . . . 76 THR CA . 27861 1 294 . 1 . 1 77 77 THR N N 15 117.565 0.097 . 1 . . . . . 76 THR N . 27861 1 295 . 1 . 1 78 78 ALA H H 1 8.394 0.008 . 1 . . . . . 77 ALA H . 27861 1 296 . 1 . 1 78 78 ALA C C 13 177.685 0.031 . 1 . . . . . 77 ALA C . 27861 1 297 . 1 . 1 78 78 ALA CA C 13 50.440 0.009 . 1 . . . . . 77 ALA CA . 27861 1 298 . 1 . 1 78 78 ALA N N 15 130.475 0.045 . 1 . . . . . 77 ALA N . 27861 1 299 . 1 . 1 79 79 ILE H H 1 8.232 0.008 . 1 . . . . . 78 ILE H . 27861 1 300 . 1 . 1 79 79 ILE C C 13 174.814 0.042 . 1 . . . . . 78 ILE C . 27861 1 301 . 1 . 1 79 79 ILE CA C 13 64.597 0.026 . 1 . . . . . 78 ILE CA . 27861 1 302 . 1 . 1 79 79 ILE N N 15 118.262 0.046 . 1 . . . . . 78 ILE N . 27861 1 303 . 1 . 1 80 80 ASP H H 1 7.301 0.007 . 1 . . . . . 79 ASP H . 27861 1 304 . 1 . 1 80 80 ASP C C 13 176.114 0.016 . 1 . . . . . 79 ASP C . 27861 1 305 . 1 . 1 80 80 ASP CA C 13 54.180 0.023 . 1 . . . . . 79 ASP CA . 27861 1 306 . 1 . 1 80 80 ASP N N 15 112.878 0.072 . 1 . . . . . 79 ASP N . 27861 1 307 . 1 . 1 81 81 ALA H H 1 8.313 0.013 . 1 . . . . . 80 ALA H . 27861 1 308 . 1 . 1 81 81 ALA C C 13 178.500 0.006 . 1 . . . . . 80 ALA C . 27861 1 309 . 1 . 1 81 81 ALA CA C 13 54.243 0.021 . 1 . . . . . 80 ALA CA . 27861 1 310 . 1 . 1 81 81 ALA N N 15 120.231 0.070 . 1 . . . . . 80 ALA N . 27861 1 311 . 1 . 1 82 82 GLY H H 1 8.781 0.021 . 1 . . . . . 81 GLY H . 27861 1 312 . 1 . 1 82 82 GLY C C 13 174.062 0.070 . 1 . . . . . 81 GLY C . 27861 1 313 . 1 . 1 82 82 GLY CA C 13 44.823 0.004 . 1 . . . . . 81 GLY CA . 27861 1 314 . 1 . 1 82 82 GLY N N 15 105.660 0.041 . 1 . . . . . 81 GLY N . 27861 1 315 . 1 . 1 83 83 HIS H H 1 7.923 0.009 . 1 . . . . . 82 HIS H . 27861 1 316 . 1 . 1 83 83 HIS C C 13 174.600 0.000 . 1 . . . . . 82 HIS C . 27861 1 317 . 1 . 1 83 83 HIS CA C 13 54.995 0.018 . 1 . . . . . 82 HIS CA . 27861 1 318 . 1 . 1 83 83 HIS N N 15 122.163 0.065 . 1 . . . . . 82 HIS N . 27861 1 319 . 1 . 1 84 84 THR H H 1 8.142 0.013 . 1 . . . . . 83 THR H . 27861 1 320 . 1 . 1 84 84 THR C C 13 174.595 0.036 . 1 . . . . . 83 THR C . 27861 1 321 . 1 . 1 84 84 THR CA C 13 63.432 0.045 . 1 . . . . . 83 THR CA . 27861 1 322 . 1 . 1 84 84 THR N N 15 109.293 0.070 . 1 . . . . . 83 THR N . 27861 1 323 . 1 . 1 85 85 ASN H H 1 7.619 0.011 . 1 . . . . . 84 ASN H . 27861 1 324 . 1 . 1 85 85 ASN C C 13 174.131 0.110 . 1 . . . . . 84 ASN C . 27861 1 325 . 1 . 1 85 85 ASN CA C 13 51.236 0.036 . 1 . . . . . 84 ASN CA . 27861 1 326 . 1 . 1 85 85 ASN N N 15 116.876 0.104 . 1 . . . . . 84 ASN N . 27861 1 327 . 1 . 1 86 86 VAL H H 1 7.326 0.007 . 1 . . . . . 85 VAL H . 27861 1 328 . 1 . 1 86 86 VAL C C 13 172.969 0.025 . 1 . . . . . 85 VAL C . 27861 1 329 . 1 . 1 86 86 VAL CA C 13 61.951 0.019 . 1 . . . . . 85 VAL CA . 27861 1 330 . 1 . 1 86 86 VAL N N 15 121.278 0.026 . 1 . . . . . 85 VAL N . 27861 1 331 . 1 . 1 87 87 LEU H H 1 9.907 0.007 . 1 . . . . . 86 LEU H . 27861 1 332 . 1 . 1 87 87 LEU C C 13 175.836 0.057 . 1 . . . . . 86 LEU C . 27861 1 333 . 1 . 1 87 87 LEU CA C 13 54.744 0.004 . 1 . . . . . 86 LEU CA . 27861 1 334 . 1 . 1 87 87 LEU N N 15 131.745 0.028 . 1 . . . . . 86 LEU N . 27861 1 335 . 1 . 1 88 88 ALA H H 1 9.248 0.011 . 1 . . . . . 87 ALA H . 27861 1 336 . 1 . 1 88 88 ALA C C 13 175.817 0.126 . 1 . . . . . 87 ALA C . 27861 1 337 . 1 . 1 88 88 ALA CA C 13 51.144 0.005 . 1 . . . . . 87 ALA CA . 27861 1 338 . 1 . 1 88 88 ALA N N 15 126.636 0.036 . 1 . . . . . 87 ALA N . 27861 1 339 . 1 . 1 89 89 LEU H H 1 8.620 0.005 . 1 . . . . . 88 LEU H . 27861 1 340 . 1 . 1 89 89 LEU C C 13 179.376 0.026 . 1 . . . . . 88 LEU C . 27861 1 341 . 1 . 1 89 89 LEU CA C 13 53.546 0.011 . 1 . . . . . 88 LEU CA . 27861 1 342 . 1 . 1 89 89 LEU N N 15 117.821 0.054 . 1 . . . . . 88 LEU N . 27861 1 343 . 1 . 1 90 90 GLN H H 1 8.919 0.004 . 1 . . . . . 89 GLN H . 27861 1 344 . 1 . 1 90 90 GLN C C 13 176.625 0.014 . 1 . . . . . 89 GLN C . 27861 1 345 . 1 . 1 90 90 GLN CA C 13 54.426 0.021 . 1 . . . . . 89 GLN CA . 27861 1 346 . 1 . 1 90 90 GLN N N 15 114.371 0.049 . 1 . . . . . 89 GLN N . 27861 1 347 . 1 . 1 91 91 SER H H 1 8.606 0.016 . 1 . . . . . 90 SER H . 27861 1 348 . 1 . 1 91 91 SER C C 13 173.138 0.047 . 1 . . . . . 90 SER C . 27861 1 349 . 1 . 1 91 91 SER CA C 13 63.466 0.024 . 1 . . . . . 90 SER CA . 27861 1 350 . 1 . 1 91 91 SER N N 15 112.545 0.129 . 1 . . . . . 90 SER N . 27861 1 351 . 1 . 1 92 92 SER H H 1 7.705 0.008 . 1 . . . . . 91 SER H . 27861 1 352 . 1 . 1 92 92 SER C C 13 173.295 0.031 . 1 . . . . . 91 SER C . 27861 1 353 . 1 . 1 92 92 SER CA C 13 58.273 0.011 . 1 . . . . . 91 SER CA . 27861 1 354 . 1 . 1 92 92 SER N N 15 115.594 0.053 . 1 . . . . . 91 SER N . 27861 1 355 . 1 . 1 93 93 ALA H H 1 8.859 0.014 . 1 . . . . . 92 ALA H . 27861 1 356 . 1 . 1 93 93 ALA C C 13 175.085 0.006 . 1 . . . . . 92 ALA C . 27861 1 357 . 1 . 1 93 93 ALA CA C 13 54.243 0.032 . 1 . . . . . 92 ALA CA . 27861 1 358 . 1 . 1 93 93 ALA N N 15 120.262 0.043 . 1 . . . . . 92 ALA N . 27861 1 359 . 1 . 1 94 94 ALA H H 1 7.152 0.020 . 1 . . . . . 93 ALA H . 27861 1 360 . 1 . 1 94 94 ALA C C 13 179.345 0.034 . 1 . . . . . 93 ALA C . 27861 1 361 . 1 . 1 94 94 ALA CA C 13 50.426 0.009 . 1 . . . . . 93 ALA CA . 27861 1 362 . 1 . 1 94 94 ALA N N 15 115.550 0.257 . 1 . . . . . 93 ALA N . 27861 1 363 . 1 . 1 95 95 GLY H H 1 9.362 0.005 . 1 . . . . . 94 GLY H . 27861 1 364 . 1 . 1 95 95 GLY C C 13 174.901 0.024 . 1 . . . . . 94 GLY C . 27861 1 365 . 1 . 1 95 95 GLY CA C 13 46.254 0.024 . 1 . . . . . 94 GLY CA . 27861 1 366 . 1 . 1 95 95 GLY N N 15 107.219 0.066 . 1 . . . . . 94 GLY N . 27861 1 367 . 1 . 1 96 96 SER H H 1 7.848 0.015 . 1 . . . . . 95 SER H . 27861 1 368 . 1 . 1 96 96 SER C C 13 174.330 0.049 . 1 . . . . . 95 SER C . 27861 1 369 . 1 . 1 96 96 SER CA C 13 58.910 0.018 . 1 . . . . . 95 SER CA . 27861 1 370 . 1 . 1 96 96 SER N N 15 115.605 0.025 . 1 . . . . . 95 SER N . 27861 1 371 . 1 . 1 97 97 ALA H H 1 8.891 0.010 . 1 . . . . . 96 ALA H . 27861 1 372 . 1 . 1 97 97 ALA C C 13 176.997 0.108 . 1 . . . . . 96 ALA C . 27861 1 373 . 1 . 1 97 97 ALA CA C 13 52.944 0.031 . 1 . . . . . 96 ALA CA . 27861 1 374 . 1 . 1 97 97 ALA N N 15 126.988 0.022 . 1 . . . . . 96 ALA N . 27861 1 375 . 1 . 1 98 98 THR H H 1 7.246 0.009 . 1 . . . . . 97 THR H . 27861 1 376 . 1 . 1 98 98 THR C C 13 173.180 0.006 . 1 . . . . . 97 THR C . 27861 1 377 . 1 . 1 98 98 THR CA C 13 60.338 0.016 . 1 . . . . . 97 THR CA . 27861 1 378 . 1 . 1 98 98 THR N N 15 110.386 0.018 . 1 . . . . . 97 THR N . 27861 1 379 . 1 . 1 99 99 ASN H H 1 9.034 0.006 . 1 . . . . . 98 ASN H . 27861 1 380 . 1 . 1 99 99 ASN C C 13 173.636 0.016 . 1 . . . . . 98 ASN C . 27861 1 381 . 1 . 1 99 99 ASN CA C 13 53.865 0.043 . 1 . . . . . 98 ASN CA . 27861 1 382 . 1 . 1 99 99 ASN N N 15 113.087 0.020 . 1 . . . . . 98 ASN N . 27861 1 383 . 1 . 1 100 100 VAL H H 1 7.264 0.007 . 1 . . . . . 99 VAL H . 27861 1 384 . 1 . 1 100 100 VAL C C 13 172.834 0.008 . 1 . . . . . 99 VAL C . 27861 1 385 . 1 . 1 100 100 VAL CA C 13 59.947 0.013 . 1 . . . . . 99 VAL CA . 27861 1 386 . 1 . 1 100 100 VAL N N 15 112.749 0.026 . 1 . . . . . 99 VAL N . 27861 1 387 . 1 . 1 101 101 GLY H H 1 8.574 0.005 . 1 . . . . . 100 GLY H . 27861 1 388 . 1 . 1 101 101 GLY C C 13 172.353 0.018 . 1 . . . . . 100 GLY C . 27861 1 389 . 1 . 1 101 101 GLY CA C 13 44.904 0.011 . 1 . . . . . 100 GLY CA . 27861 1 390 . 1 . 1 101 101 GLY N N 15 111.839 0.059 . 1 . . . . . 100 GLY N . 27861 1 391 . 1 . 1 102 102 VAL H H 1 8.635 0.007 . 1 . . . . . 101 VAL H . 27861 1 392 . 1 . 1 102 102 VAL C C 13 174.966 0.043 . 1 . . . . . 101 VAL C . 27861 1 393 . 1 . 1 102 102 VAL CA C 13 61.454 0.011 . 1 . . . . . 101 VAL CA . 27861 1 394 . 1 . 1 102 102 VAL N N 15 121.214 0.023 . 1 . . . . . 101 VAL N . 27861 1 395 . 1 . 1 103 103 GLN H H 1 9.261 0.003 . 1 . . . . . 102 GLN H . 27861 1 396 . 1 . 1 103 103 GLN C C 13 173.458 0.023 . 1 . . . . . 102 GLN C . 27861 1 397 . 1 . 1 103 103 GLN CA C 13 54.135 0.013 . 1 . . . . . 102 GLN CA . 27861 1 398 . 1 . 1 103 103 GLN N N 15 123.450 0.026 . 1 . . . . . 102 GLN N . 27861 1 399 . 1 . 1 104 104 ILE H H 1 9.461 0.016 . 1 . . . . . 103 ILE H . 27861 1 400 . 1 . 1 104 104 ILE C C 13 173.913 0.037 . 1 . . . . . 103 ILE C . 27861 1 401 . 1 . 1 104 104 ILE CA C 13 60.477 0.024 . 1 . . . . . 103 ILE CA . 27861 1 402 . 1 . 1 104 104 ILE N N 15 123.273 0.049 . 1 . . . . . 103 ILE N . 27861 1 403 . 1 . 1 105 105 LEU H H 1 9.466 0.008 . 1 . . . . . 104 LEU H . 27861 1 404 . 1 . 1 105 105 LEU C C 13 177.976 0.049 . 1 . . . . . 104 LEU C . 27861 1 405 . 1 . 1 105 105 LEU CA C 13 52.215 0.008 . 1 . . . . . 104 LEU CA . 27861 1 406 . 1 . 1 105 105 LEU N N 15 126.242 0.020 . 1 . . . . . 104 LEU N . 27861 1 407 . 1 . 1 106 106 ASP H H 1 8.457 0.018 . 1 . . . . . 105 ASP H . 27861 1 408 . 1 . 1 106 106 ASP C C 13 177.456 0.113 . 1 . . . . . 105 ASP C . 27861 1 409 . 1 . 1 106 106 ASP CA C 13 51.466 0.015 . 1 . . . . . 105 ASP CA . 27861 1 410 . 1 . 1 106 106 ASP N N 15 118.212 0.068 . 1 . . . . . 105 ASP N . 27861 1 411 . 1 . 1 107 107 ARG H H 1 7.910 0.023 . 1 . . . . . 106 ARG H . 27861 1 412 . 1 . 1 107 107 ARG C C 13 177.613 0.046 . 1 . . . . . 106 ARG C . 27861 1 413 . 1 . 1 107 107 ARG CA C 13 57.844 0.018 . 1 . . . . . 106 ARG CA . 27861 1 414 . 1 . 1 107 107 ARG N N 15 110.435 0.115 . 1 . . . . . 106 ARG N . 27861 1 415 . 1 . 1 108 108 THR H H 1 8.925 0.031 . 1 . . . . . 107 THR H . 27861 1 416 . 1 . 1 108 108 THR C C 13 173.549 0.038 . 1 . . . . . 107 THR C . 27861 1 417 . 1 . 1 108 108 THR CA C 13 61.768 0.016 . 1 . . . . . 107 THR CA . 27861 1 418 . 1 . 1 108 108 THR N N 15 117.791 0.073 . 1 . . . . . 107 THR N . 27861 1 419 . 1 . 1 109 109 GLY H H 1 8.627 0.024 . 1 . . . . . 108 GLY H . 27861 1 420 . 1 . 1 109 109 GLY C C 13 173.459 0.104 . 1 . . . . . 108 GLY C . 27861 1 421 . 1 . 1 109 109 GLY CA C 13 45.550 0.050 . 1 . . . . . 108 GLY CA . 27861 1 422 . 1 . 1 109 109 GLY N N 15 109.785 0.086 . 1 . . . . . 108 GLY N . 27861 1 423 . 1 . 1 110 110 ALA H H 1 7.263 0.013 . 1 . . . . . 109 ALA H . 27861 1 424 . 1 . 1 110 110 ALA C C 13 176.190 0.062 . 1 . . . . . 109 ALA C . 27861 1 425 . 1 . 1 110 110 ALA CA C 13 51.086 0.022 . 1 . . . . . 109 ALA CA . 27861 1 426 . 1 . 1 110 110 ALA N N 15 123.284 0.043 . 1 . . . . . 109 ALA N . 27861 1 427 . 1 . 1 111 111 ALA H H 1 8.250 0.003 . 1 . . . . . 110 ALA H . 27861 1 428 . 1 . 1 111 111 ALA C C 13 178.599 0.070 . 1 . . . . . 110 ALA C . 27861 1 429 . 1 . 1 111 111 ALA CA C 13 51.403 0.009 . 1 . . . . . 110 ALA CA . 27861 1 430 . 1 . 1 111 111 ALA N N 15 124.036 0.022 . 1 . . . . . 110 ALA N . 27861 1 431 . 1 . 1 112 112 LEU H H 1 8.811 0.008 . 1 . . . . . 111 LEU H . 27861 1 432 . 1 . 1 112 112 LEU C C 13 177.138 0.094 . 1 . . . . . 111 LEU C . 27861 1 433 . 1 . 1 112 112 LEU CA C 13 54.525 0.067 . 1 . . . . . 111 LEU CA . 27861 1 434 . 1 . 1 112 112 LEU N N 15 126.525 0.040 . 1 . . . . . 111 LEU N . 27861 1 435 . 1 . 1 113 113 THR H H 1 8.043 0.031 . 1 . . . . . 112 THR H . 27861 1 436 . 1 . 1 113 113 THR C C 13 174.679 0.146 . 1 . . . . . 112 THR C . 27861 1 437 . 1 . 1 113 113 THR CA C 13 64.474 0.065 . 1 . . . . . 112 THR CA . 27861 1 438 . 1 . 1 113 113 THR N N 15 118.398 0.098 . 1 . . . . . 112 THR N . 27861 1 439 . 1 . 1 114 114 LEU H H 1 7.527 0.006 . 1 . . . . . 113 LEU H . 27861 1 440 . 1 . 1 114 114 LEU C C 13 177.667 0.031 . 1 . . . . . 113 LEU C . 27861 1 441 . 1 . 1 114 114 LEU CA C 13 54.718 0.024 . 1 . . . . . 113 LEU CA . 27861 1 442 . 1 . 1 114 114 LEU N N 15 130.884 0.082 . 1 . . . . . 113 LEU N . 27861 1 443 . 1 . 1 115 115 ASP H H 1 7.824 0.009 . 1 . . . . . 114 ASP H . 27861 1 444 . 1 . 1 115 115 ASP C C 13 177.430 0.026 . 1 . . . . . 114 ASP C . 27861 1 445 . 1 . 1 115 115 ASP CA C 13 53.208 0.029 . 1 . . . . . 114 ASP CA . 27861 1 446 . 1 . 1 115 115 ASP N N 15 117.461 0.007 . 1 . . . . . 114 ASP N . 27861 1 447 . 1 . 1 116 116 GLY H H 1 8.841 0.018 . 1 . . . . . 115 GLY H . 27861 1 448 . 1 . 1 116 116 GLY C C 13 172.000 0.000 . 1 . . . . . 115 GLY C . 27861 1 449 . 1 . 1 116 116 GLY CA C 13 46.710 0.005 . 1 . . . . . 115 GLY CA . 27861 1 450 . 1 . 1 116 116 GLY N N 15 109.684 0.041 . 1 . . . . . 115 GLY N . 27861 1 451 . 1 . 1 117 117 ALA H H 1 7.993 0.016 . 1 . . . . . 116 ALA H . 27861 1 452 . 1 . 1 117 117 ALA C C 13 175.473 0.082 . 1 . . . . . 116 ALA C . 27861 1 453 . 1 . 1 117 117 ALA CA C 13 51.268 0.094 . 1 . . . . . 116 ALA CA . 27861 1 454 . 1 . 1 117 117 ALA N N 15 119.590 0.000 . 1 . . . . . 116 ALA N . 27861 1 455 . 1 . 1 118 118 THR H H 1 8.131 0.020 . 1 . . . . . 117 THR H . 27861 1 456 . 1 . 1 118 118 THR C C 13 174.026 0.016 . 1 . . . . . 117 THR C . 27861 1 457 . 1 . 1 118 118 THR CA C 13 62.003 0.044 . 1 . . . . . 117 THR CA . 27861 1 458 . 1 . 1 118 118 THR N N 15 120.401 0.098 . 1 . . . . . 117 THR N . 27861 1 459 . 1 . 1 119 119 PHE H H 1 8.793 0.001 . 1 . . . . . 118 PHE H . 27861 1 460 . 1 . 1 119 119 PHE C C 13 176.896 0.006 . 1 . . . . . 118 PHE C . 27861 1 461 . 1 . 1 119 119 PHE CA C 13 60.027 0.019 . 1 . . . . . 118 PHE CA . 27861 1 462 . 1 . 1 119 119 PHE N N 15 126.582 0.022 . 1 . . . . . 118 PHE N . 27861 1 463 . 1 . 1 120 120 SER H H 1 9.398 0.014 . 1 . . . . . 119 SER H . 27861 1 464 . 1 . 1 120 120 SER C C 13 172.653 0.000 . 1 . . . . . 119 SER C . 27861 1 465 . 1 . 1 120 120 SER CA C 13 58.117 0.003 . 1 . . . . . 119 SER CA . 27861 1 466 . 1 . 1 120 120 SER N N 15 115.726 0.142 . 1 . . . . . 119 SER N . 27861 1 467 . 1 . 1 121 121 SER H H 1 8.887 0.005 . 1 . . . . . 120 SER H . 27861 1 468 . 1 . 1 121 121 SER C C 13 176.432 0.000 . 1 . . . . . 120 SER C . 27861 1 469 . 1 . 1 121 121 SER CA C 13 60.417 0.023 . 1 . . . . . 120 SER CA . 27861 1 470 . 1 . 1 121 121 SER N N 15 114.121 0.191 . 1 . . . . . 120 SER N . 27861 1 471 . 1 . 1 122 122 GLU H H 1 9.184 0.013 . 1 . . . . . 121 GLU H . 27861 1 472 . 1 . 1 122 122 GLU C C 13 176.804 0.049 . 1 . . . . . 121 GLU C . 27861 1 473 . 1 . 1 122 122 GLU CA C 13 57.000 0.012 . 1 . . . . . 121 GLU CA . 27861 1 474 . 1 . 1 122 122 GLU N N 15 128.221 0.054 . 1 . . . . . 121 GLU N . 27861 1 475 . 1 . 1 123 123 THR H H 1 9.046 0.004 . 1 . . . . . 122 THR H . 27861 1 476 . 1 . 1 123 123 THR C C 13 172.400 0.000 . 1 . . . . . 122 THR C . 27861 1 477 . 1 . 1 123 123 THR CA C 13 62.257 0.023 . 1 . . . . . 122 THR CA . 27861 1 478 . 1 . 1 123 123 THR N N 15 119.601 0.068 . 1 . . . . . 122 THR N . 27861 1 479 . 1 . 1 124 124 THR H H 1 9.310 0.009 . 1 . . . . . 123 THR H . 27861 1 480 . 1 . 1 124 124 THR C C 13 173.636 0.099 . 1 . . . . . 123 THR C . 27861 1 481 . 1 . 1 124 124 THR CA C 13 64.102 0.039 . 1 . . . . . 123 THR CA . 27861 1 482 . 1 . 1 124 124 THR N N 15 124.307 0.095 . 1 . . . . . 123 THR N . 27861 1 483 . 1 . 1 125 125 LEU H H 1 8.425 0.008 . 1 . . . . . 124 LEU H . 27861 1 484 . 1 . 1 125 125 LEU C C 13 178.036 0.079 . 1 . . . . . 124 LEU C . 27861 1 485 . 1 . 1 125 125 LEU CA C 13 53.740 0.042 . 1 . . . . . 124 LEU CA . 27861 1 486 . 1 . 1 125 125 LEU N N 15 126.332 0.057 . 1 . . . . . 124 LEU N . 27861 1 487 . 1 . 1 126 126 ASN H H 1 9.382 0.027 . 1 . . . . . 125 ASN H . 27861 1 488 . 1 . 1 126 126 ASN C C 13 175.419 0.043 . 1 . . . . . 125 ASN C . 27861 1 489 . 1 . 1 126 126 ASN CA C 13 51.594 0.005 . 1 . . . . . 125 ASN CA . 27861 1 490 . 1 . 1 126 126 ASN N N 15 116.144 0.059 . 1 . . . . . 125 ASN N . 27861 1 491 . 1 . 1 127 127 ASN H H 1 9.661 0.014 . 1 . . . . . 126 ASN H . 27861 1 492 . 1 . 1 127 127 ASN C C 13 178.043 0.050 . 1 . . . . . 126 ASN C . 27861 1 493 . 1 . 1 127 127 ASN CA C 13 54.237 0.037 . 1 . . . . . 126 ASN CA . 27861 1 494 . 1 . 1 127 127 ASN N N 15 121.497 0.030 . 1 . . . . . 126 ASN N . 27861 1 495 . 1 . 1 128 128 GLY H H 1 9.610 0.024 . 1 . . . . . 127 GLY H . 27861 1 496 . 1 . 1 128 128 GLY C C 13 174.513 0.064 . 1 . . . . . 127 GLY C . 27861 1 497 . 1 . 1 128 128 GLY CA C 13 46.467 0.052 . 1 . . . . . 127 GLY CA . 27861 1 498 . 1 . 1 128 128 GLY N N 15 114.589 0.120 . 1 . . . . . 127 GLY N . 27861 1 499 . 1 . 1 129 129 THR H H 1 8.881 0.012 . 1 . . . . . 128 THR H . 27861 1 500 . 1 . 1 129 129 THR C C 13 174.350 0.032 . 1 . . . . . 128 THR C . 27861 1 501 . 1 . 1 129 129 THR CA C 13 63.642 0.011 . 1 . . . . . 128 THR CA . 27861 1 502 . 1 . 1 129 129 THR N N 15 125.678 0.044 . 1 . . . . . 128 THR N . 27861 1 503 . 1 . 1 130 130 ASN H H 1 9.933 0.012 . 1 . . . . . 129 ASN H . 27861 1 504 . 1 . 1 130 130 ASN C C 13 172.933 0.065 . 1 . . . . . 129 ASN C . 27861 1 505 . 1 . 1 130 130 ASN CA C 13 52.352 0.037 . 1 . . . . . 129 ASN CA . 27861 1 506 . 1 . 1 130 130 ASN N N 15 124.279 0.122 . 1 . . . . . 129 ASN N . 27861 1 507 . 1 . 1 131 131 THR H H 1 9.188 0.009 . 1 . . . . . 130 THR H . 27861 1 508 . 1 . 1 131 131 THR C C 13 172.244 0.074 . 1 . . . . . 130 THR C . 27861 1 509 . 1 . 1 131 131 THR CA C 13 62.169 0.055 . 1 . . . . . 130 THR CA . 27861 1 510 . 1 . 1 131 131 THR N N 15 120.049 0.080 . 1 . . . . . 130 THR N . 27861 1 511 . 1 . 1 132 132 ILE H H 1 8.789 0.000 . 1 . . . . . 131 ILE H . 27861 1 512 . 1 . 1 132 132 ILE C C 13 173.871 0.000 . 1 . . . . . 131 ILE C . 27861 1 513 . 1 . 1 132 132 ILE CA C 13 57.037 0.000 . 1 . . . . . 131 ILE CA . 27861 1 514 . 1 . 1 132 132 ILE N N 15 126.677 0.238 . 1 . . . . . 131 ILE N . 27861 1 515 . 1 . 1 133 133 PRO C C 13 174.623 0.000 . 1 . . . . . 132 PRO C . 27861 1 516 . 1 . 1 133 133 PRO CA C 13 62.532 0.000 . 1 . . . . . 132 PRO CA . 27861 1 517 . 1 . 1 133 133 PRO N N 15 124.000 0.000 . 1 . . . . . 132 PRO N . 27861 1 518 . 1 . 1 134 134 PHE H H 1 8.189 0.005 . 1 . . . . . 133 PHE H . 27861 1 519 . 1 . 1 134 134 PHE C C 13 176.140 0.016 . 1 . . . . . 133 PHE C . 27861 1 520 . 1 . 1 134 134 PHE CA C 13 56.712 0.033 . 1 . . . . . 133 PHE CA . 27861 1 521 . 1 . 1 134 134 PHE N N 15 115.428 0.062 . 1 . . . . . 133 PHE N . 27861 1 522 . 1 . 1 135 135 GLN H H 1 8.865 0.009 . 1 . . . . . 134 GLN H . 27861 1 523 . 1 . 1 135 135 GLN C C 13 174.574 0.004 . 1 . . . . . 134 GLN C . 27861 1 524 . 1 . 1 135 135 GLN CA C 13 54.356 0.017 . 1 . . . . . 134 GLN CA . 27861 1 525 . 1 . 1 135 135 GLN N N 15 117.366 0.009 . 1 . . . . . 134 GLN N . 27861 1 526 . 1 . 1 136 136 ALA H H 1 9.355 0.008 . 1 . . . . . 135 ALA H . 27861 1 527 . 1 . 1 136 136 ALA C C 13 175.272 0.018 . 1 . . . . . 135 ALA C . 27861 1 528 . 1 . 1 136 136 ALA CA C 13 49.841 0.025 . 1 . . . . . 135 ALA CA . 27861 1 529 . 1 . 1 136 136 ALA N N 15 121.309 0.013 . 1 . . . . . 135 ALA N . 27861 1 530 . 1 . 1 137 137 ARG H H 1 8.359 0.005 . 1 . . . . . 136 ARG H . 27861 1 531 . 1 . 1 137 137 ARG C C 13 172.991 0.012 . 1 . . . . . 136 ARG C . 27861 1 532 . 1 . 1 137 137 ARG CA C 13 53.629 0.050 . 1 . . . . . 136 ARG CA . 27861 1 533 . 1 . 1 137 137 ARG N N 15 114.270 0.037 . 1 . . . . . 136 ARG N . 27861 1 534 . 1 . 1 138 138 TYR H H 1 9.168 0.011 . 1 . . . . . 137 TYR H . 27861 1 535 . 1 . 1 138 138 TYR C C 13 174.939 0.028 . 1 . . . . . 137 TYR C . 27861 1 536 . 1 . 1 138 138 TYR CA C 13 58.126 0.030 . 1 . . . . . 137 TYR CA . 27861 1 537 . 1 . 1 138 138 TYR N N 15 118.727 0.070 . 1 . . . . . 137 TYR N . 27861 1 538 . 1 . 1 139 139 PHE H H 1 9.077 0.006 . 1 . . . . . 138 PHE H . 27861 1 539 . 1 . 1 139 139 PHE C C 13 173.383 0.024 . 1 . . . . . 138 PHE C . 27861 1 540 . 1 . 1 139 139 PHE CA C 13 56.290 0.015 . 1 . . . . . 138 PHE CA . 27861 1 541 . 1 . 1 139 139 PHE N N 15 123.049 0.029 . 1 . . . . . 138 PHE N . 27861 1 542 . 1 . 1 140 140 ALA H H 1 8.623 0.009 . 1 . . . . . 139 ALA H . 27861 1 543 . 1 . 1 140 140 ALA C C 13 175.742 0.064 . 1 . . . . . 139 ALA C . 27861 1 544 . 1 . 1 140 140 ALA CA C 13 50.505 0.010 . 1 . . . . . 139 ALA CA . 27861 1 545 . 1 . 1 140 140 ALA N N 15 130.818 0.033 . 1 . . . . . 139 ALA N . 27861 1 546 . 1 . 1 141 141 THR H H 1 8.243 0.008 . 1 . . . . . 140 THR H . 27861 1 547 . 1 . 1 141 141 THR C C 13 173.981 0.014 . 1 . . . . . 140 THR C . 27861 1 548 . 1 . 1 141 141 THR CA C 13 60.914 0.034 . 1 . . . . . 140 THR CA . 27861 1 549 . 1 . 1 141 141 THR N N 15 112.533 0.085 . 1 . . . . . 140 THR N . 27861 1 550 . 1 . 1 142 142 GLY H H 1 7.495 0.003 . 1 . . . . . 141 GLY H . 27861 1 551 . 1 . 1 142 142 GLY C C 13 169.600 0.028 . 1 . . . . . 141 GLY C . 27861 1 552 . 1 . 1 142 142 GLY CA C 13 44.151 0.036 . 1 . . . . . 141 GLY CA . 27861 1 553 . 1 . 1 142 142 GLY N N 15 110.582 0.030 . 1 . . . . . 141 GLY N . 27861 1 554 . 1 . 1 143 143 ALA H H 1 8.331 0.008 . 1 . . . . . 142 ALA H . 27861 1 555 . 1 . 1 143 143 ALA C C 13 177.263 0.009 . 1 . . . . . 142 ALA C . 27861 1 556 . 1 . 1 143 143 ALA CA C 13 52.155 0.029 . 1 . . . . . 142 ALA CA . 27861 1 557 . 1 . 1 143 143 ALA N N 15 122.040 0.060 . 1 . . . . . 142 ALA N . 27861 1 558 . 1 . 1 144 144 ALA H H 1 8.499 0.005 . 1 . . . . . 143 ALA H . 27861 1 559 . 1 . 1 144 144 ALA C C 13 177.971 0.029 . 1 . . . . . 143 ALA C . 27861 1 560 . 1 . 1 144 144 ALA CA C 13 52.477 0.044 . 1 . . . . . 143 ALA CA . 27861 1 561 . 1 . 1 144 144 ALA N N 15 129.901 0.021 . 1 . . . . . 143 ALA N . 27861 1 562 . 1 . 1 145 145 THR H H 1 7.779 0.004 . 1 . . . . . 144 THR H . 27861 1 563 . 1 . 1 145 145 THR C C 13 171.360 0.011 . 1 . . . . . 144 THR C . 27861 1 564 . 1 . 1 145 145 THR CA C 13 58.264 0.004 . 1 . . . . . 144 THR CA . 27861 1 565 . 1 . 1 145 145 THR N N 15 110.791 0.024 . 1 . . . . . 144 THR N . 27861 1 566 . 1 . 1 146 146 PRO C C 13 176.414 0.017 . 1 . . . . . 145 PRO C . 27861 1 567 . 1 . 1 146 146 PRO CA C 13 62.652 0.000 . 1 . . . . . 145 PRO CA . 27861 1 568 . 1 . 1 146 146 PRO N N 15 128.200 0.000 . 1 . . . . . 145 PRO N . 27861 1 569 . 1 . 1 147 147 GLY H H 1 8.694 0.005 . 1 . . . . . 146 GLY H . 27861 1 570 . 1 . 1 147 147 GLY C C 13 172.496 0.030 . 1 . . . . . 146 GLY C . 27861 1 571 . 1 . 1 147 147 GLY CA C 13 44.333 0.054 . 1 . . . . . 146 GLY CA . 27861 1 572 . 1 . 1 147 147 GLY N N 15 107.502 0.035 . 1 . . . . . 146 GLY N . 27861 1 573 . 1 . 1 148 148 ALA H H 1 8.701 0.010 . 1 . . . . . 147 ALA H . 27861 1 574 . 1 . 1 148 148 ALA C C 13 177.094 0.077 . 1 . . . . . 147 ALA C . 27861 1 575 . 1 . 1 148 148 ALA CA C 13 54.068 0.040 . 1 . . . . . 147 ALA CA . 27861 1 576 . 1 . 1 148 148 ALA N N 15 123.132 0.023 . 1 . . . . . 147 ALA N . 27861 1 577 . 1 . 1 149 149 ALA H H 1 8.760 0.032 . 1 . . . . . 148 ALA H . 27861 1 578 . 1 . 1 149 149 ALA C C 13 173.834 0.072 . 1 . . . . . 148 ALA C . 27861 1 579 . 1 . 1 149 149 ALA CA C 13 51.128 0.029 . 1 . . . . . 148 ALA CA . 27861 1 580 . 1 . 1 149 149 ALA N N 15 128.629 0.128 . 1 . . . . . 148 ALA N . 27861 1 581 . 1 . 1 150 150 ASN H H 1 8.491 0.008 . 1 . . . . . 149 ASN H . 27861 1 582 . 1 . 1 150 150 ASN C C 13 173.813 0.030 . 1 . . . . . 149 ASN C . 27861 1 583 . 1 . 1 150 150 ASN CA C 13 51.268 0.031 . 1 . . . . . 149 ASN CA . 27861 1 584 . 1 . 1 150 150 ASN N N 15 121.081 0.043 . 1 . . . . . 149 ASN N . 27861 1 585 . 1 . 1 151 151 ALA H H 1 8.949 0.004 . 1 . . . . . 150 ALA H . 27861 1 586 . 1 . 1 151 151 ALA C C 13 175.477 0.017 . 1 . . . . . 150 ALA C . 27861 1 587 . 1 . 1 151 151 ALA CA C 13 52.206 0.056 . 1 . . . . . 150 ALA CA . 27861 1 588 . 1 . 1 151 151 ALA N N 15 121.270 0.027 . 1 . . . . . 150 ALA N . 27861 1 589 . 1 . 1 152 152 ASP H H 1 9.424 0.013 . 1 . . . . . 151 ASP H . 27861 1 590 . 1 . 1 152 152 ASP C C 13 172.977 0.059 . 1 . . . . . 151 ASP C . 27861 1 591 . 1 . 1 152 152 ASP CA C 13 54.271 0.055 . 1 . . . . . 151 ASP CA . 27861 1 592 . 1 . 1 152 152 ASP N N 15 118.743 0.013 . 1 . . . . . 151 ASP N . 27861 1 593 . 1 . 1 153 153 ALA H H 1 9.040 0.008 . 1 . . . . . 152 ALA H . 27861 1 594 . 1 . 1 153 153 ALA C C 13 176.100 0.040 . 1 . . . . . 152 ALA C . 27861 1 595 . 1 . 1 153 153 ALA CA C 13 51.194 0.043 . 1 . . . . . 152 ALA CA . 27861 1 596 . 1 . 1 153 153 ALA N N 15 122.141 0.059 . 1 . . . . . 152 ALA N . 27861 1 597 . 1 . 1 154 154 THR H H 1 8.998 0.007 . 1 . . . . . 153 THR H . 27861 1 598 . 1 . 1 154 154 THR C C 13 173.865 0.004 . 1 . . . . . 153 THR C . 27861 1 599 . 1 . 1 154 154 THR CA C 13 60.435 0.018 . 1 . . . . . 153 THR CA . 27861 1 600 . 1 . 1 154 154 THR N N 15 111.177 0.026 . 1 . . . . . 153 THR N . 27861 1 601 . 1 . 1 155 155 PHE H H 1 8.589 0.004 . 1 . . . . . 154 PHE H . 27861 1 602 . 1 . 1 155 155 PHE C C 13 173.693 0.000 . 1 . . . . . 154 PHE C . 27861 1 603 . 1 . 1 155 155 PHE CA C 13 55.463 0.027 . 1 . . . . . 154 PHE CA . 27861 1 604 . 1 . 1 155 155 PHE N N 15 115.210 0.058 . 1 . . . . . 154 PHE N . 27861 1 605 . 1 . 1 156 156 LYS H H 1 8.636 0.016 . 1 . . . . . 155 LYS H . 27861 1 606 . 1 . 1 156 156 LYS C C 13 174.302 0.032 . 1 . . . . . 155 LYS C . 27861 1 607 . 1 . 1 156 156 LYS CA C 13 54.101 0.002 . 1 . . . . . 155 LYS CA . 27861 1 608 . 1 . 1 156 156 LYS N N 15 119.566 0.016 . 1 . . . . . 155 LYS N . 27861 1 609 . 1 . 1 157 157 VAL H H 1 8.869 0.008 . 1 . . . . . 156 VAL H . 27861 1 610 . 1 . 1 157 157 VAL C C 13 173.056 0.014 . 1 . . . . . 156 VAL C . 27861 1 611 . 1 . 1 157 157 VAL CA C 13 60.945 0.013 . 1 . . . . . 156 VAL CA . 27861 1 612 . 1 . 1 157 157 VAL N N 15 120.091 0.082 . 1 . . . . . 156 VAL N . 27861 1 613 . 1 . 1 158 158 GLN H H 1 9.159 0.011 . 1 . . . . . 157 GLN H . 27861 1 614 . 1 . 1 158 158 GLN C C 13 173.843 0.033 . 1 . . . . . 157 GLN C . 27861 1 615 . 1 . 1 158 158 GLN CA C 13 53.478 0.025 . 1 . . . . . 157 GLN CA . 27861 1 616 . 1 . 1 158 158 GLN N N 15 126.354 0.032 . 1 . . . . . 157 GLN N . 27861 1 617 . 1 . 1 159 159 TYR H H 1 9.159 0.010 . 1 . . . . . 158 TYR H . 27861 1 618 . 1 . 1 159 159 TYR C C 13 175.692 0.045 . 1 . . . . . 158 TYR C . 27861 1 619 . 1 . 1 159 159 TYR CA C 13 56.523 0.019 . 1 . . . . . 158 TYR CA . 27861 1 620 . 1 . 1 159 159 TYR N N 15 126.262 0.054 . 1 . . . . . 158 TYR N . 27861 1 621 . 1 . 1 160 160 GLN H H 1 8.597 0.004 . 1 . . . . . 159 GLN H . 27861 1 622 . 1 . 1 160 160 GLN C C 13 179.267 0.000 . 1 . . . . . 159 GLN C . 27861 1 623 . 1 . 1 160 160 GLN CA C 13 57.590 0.000 . 1 . . . . . 159 GLN CA . 27861 1 624 . 1 . 1 160 160 GLN N N 15 125.846 0.016 . 1 . . . . . 159 GLN N . 27861 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27861 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 'Peak splitting' _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 (H)NH' . . . 27861 2 2 '3D (H)CANH' . . . 27861 2 3 '3D (H)CONH' . . . 27861 2 4 '3D (H)COCA(N)H' . . . 27861 2 5 '3D (H)CA(CO)NH' . . . 27861 2 6 '3D (H)CO(CA)NH' . . . 27861 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 27861 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 7 7 ASN C C 13 177.047 0.000 . 1 . . . . . 6 ASN C . 27861 2 2 . 1 . 1 8 8 GLY H H 1 6.717 0.008 . 1 . . . . . 7 GLY H . 27861 2 3 . 1 . 1 8 8 GLY C C 13 170.758 0.062 . 1 . . . . . 7 GLY C . 27861 2 4 . 1 . 1 8 8 GLY CA C 13 46.811 0.037 . 1 . . . . . 7 GLY CA . 27861 2 5 . 1 . 1 8 8 GLY N N 15 114.468 0.044 . 1 . . . . . 7 GLY N . 27861 2 6 . 1 . 1 9 9 GLY H H 1 6.440 0.005 . 1 . . . . . 8 GLY H . 27861 2 7 . 1 . 1 9 9 GLY C C 13 171.472 0.010 . 1 . . . . . 8 GLY C . 27861 2 8 . 1 . 1 9 9 GLY CA C 13 46.332 0.045 . 1 . . . . . 8 GLY CA . 27861 2 9 . 1 . 1 9 9 GLY N N 15 104.031 0.065 . 1 . . . . . 8 GLY N . 27861 2 10 . 1 . 1 10 10 THR H H 1 8.421 0.006 . 1 . . . . . 9 THR H . 27861 2 11 . 1 . 1 10 10 THR C C 13 172.490 0.000 . 1 . . . . . 9 THR C . 27861 2 12 . 1 . 1 10 10 THR CA C 13 61.999 0.056 . 1 . . . . . 9 THR CA . 27861 2 13 . 1 . 1 10 10 THR N N 15 117.670 0.120 . 1 . . . . . 9 THR N . 27861 2 14 . 1 . 1 16 16 GLU H H 1 7.771 0.009 . 1 . . . . . 15 GLU H . 27861 2 15 . 1 . 1 16 16 GLU C C 13 173.828 0.034 . 1 . . . . . 15 GLU C . 27861 2 16 . 1 . 1 16 16 GLU CA C 13 55.868 0.023 . 1 . . . . . 15 GLU CA . 27861 2 17 . 1 . 1 16 16 GLU N N 15 115.092 0.063 . 1 . . . . . 15 GLU N . 27861 2 18 . 1 . 1 17 17 VAL H H 1 8.790 0.011 . 1 . . . . . 16 VAL H . 27861 2 19 . 1 . 1 17 17 VAL C C 13 176.849 0.000 . 1 . . . . . 16 VAL C . 27861 2 20 . 1 . 1 17 17 VAL CA C 13 59.968 0.000 . 1 . . . . . 16 VAL CA . 27861 2 21 . 1 . 1 17 17 VAL N N 15 122.880 0.070 . 1 . . . . . 16 VAL N . 27861 2 22 . 1 . 1 18 18 VAL C C 13 174.427 0.000 . 1 . . . . . 17 VAL C . 27861 2 23 . 1 . 1 18 18 VAL CA C 13 58.715 0.000 . 1 . . . . . 17 VAL CA . 27861 2 24 . 1 . 1 19 19 ASN H H 1 9.370 0.006 . 1 . . . . . 18 ASN H . 27861 2 25 . 1 . 1 19 19 ASN C C 13 173.052 0.052 . 1 . . . . . 18 ASN C . 27861 2 26 . 1 . 1 19 19 ASN CA C 13 51.198 0.027 . 1 . . . . . 18 ASN CA . 27861 2 27 . 1 . 1 19 19 ASN N N 15 123.823 0.117 . 1 . . . . . 18 ASN N . 27861 2 28 . 1 . 1 20 20 ALA H H 1 7.500 0.005 . 1 . . . . . 19 ALA H . 27861 2 29 . 1 . 1 20 20 ALA C C 13 176.723 0.000 . 1 . . . . . 19 ALA C . 27861 2 30 . 1 . 1 20 20 ALA CA C 13 50.902 0.000 . 1 . . . . . 19 ALA CA . 27861 2 31 . 1 . 1 20 20 ALA N N 15 120.276 0.068 . 1 . . . . . 19 ALA N . 27861 2 32 . 1 . 1 37 37 GLN C C 13 175.205 0.071 . 1 . . . . . 36 GLN C . 27861 2 33 . 1 . 1 37 37 GLN CA C 13 53.762 0.036 . 1 . . . . . 36 GLN CA . 27861 2 34 . 1 . 1 38 38 VAL H H 1 8.521 0.010 . 1 . . . . . 37 VAL H . 27861 2 35 . 1 . 1 38 38 VAL C C 13 172.411 0.020 . 1 . . . . . 37 VAL C . 27861 2 36 . 1 . 1 38 38 VAL CA C 13 59.844 0.002 . 1 . . . . . 37 VAL CA . 27861 2 37 . 1 . 1 38 38 VAL N N 15 118.540 0.012 . 1 . . . . . 37 VAL N . 27861 2 38 . 1 . 1 39 39 ARG H H 1 8.692 0.005 . 1 . . . . . 38 ARG H . 27861 2 39 . 1 . 1 39 39 ARG C C 13 179.462 0.000 . 1 . . . . . 38 ARG C . 27861 2 40 . 1 . 1 39 39 ARG CA C 13 55.672 0.000 . 1 . . . . . 38 ARG CA . 27861 2 41 . 1 . 1 39 39 ARG N N 15 126.857 0.082 . 1 . . . . . 38 ARG N . 27861 2 42 . 1 . 1 72 72 VAL C C 13 174.015 0.000 . 1 . . . . . 71 VAL C . 27861 2 43 . 1 . 1 72 72 VAL CA C 13 61.140 0.000 . 1 . . . . . 71 VAL CA . 27861 2 44 . 1 . 1 73 73 ALA H H 1 8.882 0.008 . 1 . . . . . 72 ALA H . 27861 2 45 . 1 . 1 73 73 ALA C C 13 176.981 0.072 . 1 . . . . . 72 ALA C . 27861 2 46 . 1 . 1 73 73 ALA CA C 13 49.817 0.013 . 1 . . . . . 72 ALA CA . 27861 2 47 . 1 . 1 73 73 ALA N N 15 129.503 0.088 . 1 . . . . . 72 ALA N . 27861 2 48 . 1 . 1 74 74 PHE H H 1 10.019 0.017 . 1 . . . . . 73 PHE H . 27861 2 49 . 1 . 1 74 74 PHE C C 13 174.442 0.002 . 1 . . . . . 73 PHE C . 27861 2 50 . 1 . 1 74 74 PHE CA C 13 57.110 0.000 . 1 . . . . . 73 PHE CA . 27861 2 51 . 1 . 1 74 74 PHE N N 15 123.151 0.160 . 1 . . . . . 73 PHE N . 27861 2 52 . 1 . 1 75 75 LEU H H 1 9.295 0.002 . 1 . . . . . 74 LEU H . 27861 2 53 . 1 . 1 75 75 LEU CA C 13 53.091 0.000 . 1 . . . . . 74 LEU CA . 27861 2 54 . 1 . 1 75 75 LEU N N 15 124.032 0.045 . 1 . . . . . 74 LEU N . 27861 2 55 . 1 . 1 128 128 GLY H H 1 9.295 0.016 . 1 . . . . . 127 GLY H . 27861 2 56 . 1 . 1 128 128 GLY C C 13 174.750 0.036 . 1 . . . . . 127 GLY C . 27861 2 57 . 1 . 1 128 128 GLY CA C 13 45.769 0.018 . 1 . . . . . 127 GLY CA . 27861 2 58 . 1 . 1 128 128 GLY N N 15 113.282 0.017 . 1 . . . . . 127 GLY N . 27861 2 59 . 1 . 1 129 129 THR H H 1 9.212 0.013 . 1 . . . . . 128 THR H . 27861 2 60 . 1 . 1 129 129 THR C C 13 175.621 0.061 . 1 . . . . . 128 THR C . 27861 2 61 . 1 . 1 129 129 THR CA C 13 62.963 0.004 . 1 . . . . . 128 THR CA . 27861 2 62 . 1 . 1 129 129 THR N N 15 125.167 0.098 . 1 . . . . . 128 THR N . 27861 2 63 . 1 . 1 130 130 ASN H H 1 10.213 0.023 . 1 . . . . . 129 ASN H . 27861 2 64 . 1 . 1 130 130 ASN C C 13 172.315 0.015 . 1 . . . . . 129 ASN C . 27861 2 65 . 1 . 1 130 130 ASN CA C 13 52.822 0.042 . 1 . . . . . 129 ASN CA . 27861 2 66 . 1 . 1 130 130 ASN N N 15 126.575 0.026 . 1 . . . . . 129 ASN N . 27861 2 67 . 1 . 1 154 154 THR H H 1 8.824 0.004 . 1 . . . . . 153 THR H . 27861 2 68 . 1 . 1 154 154 THR C C 13 173.345 0.027 . 1 . . . . . 153 THR C . 27861 2 69 . 1 . 1 154 154 THR CA C 13 60.300 0.089 . 1 . . . . . 153 THR CA . 27861 2 70 . 1 . 1 154 154 THR N N 15 110.767 0.028 . 1 . . . . . 153 THR N . 27861 2 71 . 1 . 1 155 155 PHE H H 1 8.457 0.011 . 1 . . . . . 154 PHE H . 27861 2 72 . 1 . 1 155 155 PHE C C 13 174.367 0.025 . 1 . . . . . 154 PHE C . 27861 2 73 . 1 . 1 155 155 PHE CA C 13 54.956 0.006 . 1 . . . . . 154 PHE CA . 27861 2 74 . 1 . 1 155 155 PHE N N 15 114.938 0.013 . 1 . . . . . 154 PHE N . 27861 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 27861 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name . _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 'Peak splitting' _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 (H)NH' . . . 27861 3 2 '3D (H)CANH' . . . 27861 3 3 '3D (H)CONH' . . . 27861 3 4 '3D (H)COCA(N)H' . . . 27861 3 5 '3D (H)CA(CO)NH' . . . 27861 3 6 '3D (H)CO(CA)NH' . . . 27861 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 27861 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4 4 THR C C 13 175.255 0.000 . 1 . . . . . 3 THR C . 27861 3 2 . 1 . 1 4 4 THR CA C 13 61.694 0.000 . 1 . . . . . 3 THR CA . 27861 3 3 . 1 . 1 5 5 THR H H 1 8.813 0.009 . 1 . . . . . 4 THR H . 27861 3 4 . 1 . 1 5 5 THR C C 13 173.170 0.000 . 1 . . . . . 4 THR C . 27861 3 5 . 1 . 1 5 5 THR CA C 13 60.766 0.039 . 1 . . . . . 4 THR CA . 27861 3 6 . 1 . 1 5 5 THR N N 15 116.177 0.056 . 1 . . . . . 4 THR N . 27861 3 7 . 1 . 1 6 6 VAL H H 1 8.402 0.014 . 1 . . . . . 5 VAL H . 27861 3 8 . 1 . 1 6 6 VAL C C 13 174.740 0.041 . 1 . . . . . 5 VAL C . 27861 3 9 . 1 . 1 6 6 VAL CA C 13 59.044 0.047 . 1 . . . . . 5 VAL CA . 27861 3 10 . 1 . 1 6 6 VAL N N 15 114.555 0.064 . 1 . . . . . 5 VAL N . 27861 3 11 . 1 . 1 7 7 ASN H H 1 8.327 0.011 . 1 . . . . . 6 ASN H . 27861 3 12 . 1 . 1 7 7 ASN CA C 13 54.562 0.000 . 1 . . . . . 6 ASN CA . 27861 3 13 . 1 . 1 7 7 ASN N N 15 123.970 0.109 . 1 . . . . . 6 ASN N . 27861 3 14 . 1 . 1 9 9 GLY C C 13 172.495 0.000 . 1 . . . . . 8 GLY C . 27861 3 15 . 1 . 1 9 9 GLY CA C 13 46.249 0.000 . 1 . . . . . 8 GLY CA . 27861 3 16 . 1 . 1 10 10 THR H H 1 8.675 0.024 . 1 . . . . . 9 THR H . 27861 3 17 . 1 . 1 10 10 THR C C 13 172.284 0.022 . 1 . . . . . 9 THR C . 27861 3 18 . 1 . 1 10 10 THR CA C 13 61.732 0.080 . 1 . . . . . 9 THR CA . 27861 3 19 . 1 . 1 10 10 THR N N 15 118.994 0.151 . 1 . . . . . 9 THR N . 27861 3 20 . 1 . 1 11 11 VAL H H 1 9.056 0.003 . 1 . . . . . 10 VAL H . 27861 3 21 . 1 . 1 11 11 VAL C C 13 172.259 0.049 . 1 . . . . . 10 VAL C . 27861 3 22 . 1 . 1 11 11 VAL CA C 13 60.131 0.046 . 1 . . . . . 10 VAL CA . 27861 3 23 . 1 . 1 11 11 VAL N N 15 124.139 0.001 . 1 . . . . . 10 VAL N . 27861 3 24 . 1 . 1 12 12 HIS H H 1 8.628 0.012 . 1 . . . . . 11 HIS H . 27861 3 25 . 1 . 1 12 12 HIS C C 13 173.195 0.000 . 1 . . . . . 11 HIS C . 27861 3 26 . 1 . 1 12 12 HIS CA C 13 53.222 0.000 . 1 . . . . . 11 HIS CA . 27861 3 27 . 1 . 1 12 12 HIS N N 15 121.397 0.131 . 1 . . . . . 11 HIS N . 27861 3 28 . 1 . 1 22 22 CYS C C 13 171.504 0.000 . 1 . . . . . 21 CYS C . 27861 3 29 . 1 . 1 22 22 CYS CA C 13 53.064 0.000 . 1 . . . . . 21 CYS CA . 27861 3 30 . 1 . 1 23 23 ALA H H 1 9.253 0.021 . 1 . . . . . 22 ALA H . 27861 3 31 . 1 . 1 23 23 ALA C C 13 175.605 0.000 . 1 . . . . . 22 ALA C . 27861 3 32 . 1 . 1 23 23 ALA CA C 13 50.121 0.087 . 1 . . . . . 22 ALA CA . 27861 3 33 . 1 . 1 23 23 ALA N N 15 123.964 0.118 . 1 . . . . . 22 ALA N . 27861 3 34 . 1 . 1 25 25 ASP C C 13 177.331 0.000 . 1 . . . . . 24 ASP C . 27861 3 35 . 1 . 1 25 25 ASP CA C 13 56.370 0.000 . 1 . . . . . 24 ASP CA . 27861 3 36 . 1 . 1 26 26 ALA H H 1 9.467 0.028 . 1 . . . . . 25 ALA H . 27861 3 37 . 1 . 1 26 26 ALA N N 15 127.477 0.202 . 1 . . . . . 25 ALA N . 27861 3 38 . 1 . 1 28 28 SER C C 13 174.647 0.000 . 1 . . . . . 27 SER C . 27861 3 39 . 1 . 1 28 28 SER CA C 13 59.111 0.000 . 1 . . . . . 27 SER CA . 27861 3 40 . 1 . 1 29 29 VAL H H 1 7.222 0.020 . 1 . . . . . 28 VAL H . 27861 3 41 . 1 . 1 29 29 VAL CA C 13 64.520 0.000 . 1 . . . . . 28 VAL CA . 27861 3 42 . 1 . 1 29 29 VAL N N 15 115.643 0.156 . 1 . . . . . 28 VAL N . 27861 3 43 . 1 . 1 36 36 GLY H H 1 8.737 0.015 . 1 . . . . . 35 GLY H . 27861 3 44 . 1 . 1 36 36 GLY N N 15 104.971 0.000 . 1 . . . . . 35 GLY N . 27861 3 45 . 1 . 1 39 39 ARG C C 13 179.582 0.000 . 1 . . . . . 38 ARG C . 27861 3 46 . 1 . 1 39 39 ARG CA C 13 55.762 0.000 . 1 . . . . . 38 ARG CA . 27861 3 47 . 1 . 1 40 40 THR H H 1 9.177 0.020 . 1 . . . . . 39 THR H . 27861 3 48 . 1 . 1 40 40 THR C C 13 178.426 0.000 . 1 . . . . . 39 THR C . 27861 3 49 . 1 . 1 40 40 THR CA C 13 65.532 0.000 . 1 . . . . . 39 THR CA . 27861 3 50 . 1 . 1 40 40 THR N N 15 115.506 0.012 . 1 . . . . . 39 THR N . 27861 3 51 . 1 . 1 58 58 GLN H H 1 8.993 0.021 . 1 . . . . . 57 GLN H . 27861 3 52 . 1 . 1 58 58 GLN C C 13 173.993 0.000 . 1 . . . . . 57 GLN C . 27861 3 53 . 1 . 1 58 58 GLN CA C 13 55.327 0.000 . 1 . . . . . 57 GLN CA . 27861 3 54 . 1 . 1 58 58 GLN N N 15 128.486 0.082 . 1 . . . . . 57 GLN N . 27861 3 55 . 1 . 1 60 60 ASN C C 13 176.467 0.000 . 1 . . . . . 59 ASN C . 27861 3 56 . 1 . 1 60 60 ASN CA C 13 50.663 0.000 . 1 . . . . . 59 ASN CA . 27861 3 57 . 1 . 1 61 61 ASP H H 1 9.488 0.012 . 1 . . . . . 60 ASP H . 27861 3 58 . 1 . 1 61 61 ASP C C 13 174.733 0.011 . 1 . . . . . 60 ASP C . 27861 3 59 . 1 . 1 61 61 ASP CA C 13 54.144 0.014 . 1 . . . . . 60 ASP CA . 27861 3 60 . 1 . 1 61 61 ASP N N 15 117.392 0.059 . 1 . . . . . 60 ASP N . 27861 3 61 . 1 . 1 68 68 SER H H 1 9.062 0.000 . 1 . . . . . 67 SER H . 27861 3 62 . 1 . 1 68 68 SER N N 15 112.323 0.000 . 1 . . . . . 67 SER N . 27861 3 63 . 1 . 1 113 113 THR H H 1 8.341 0.021 . 1 . . . . . 112 THR H . 27861 3 64 . 1 . 1 113 113 THR C C 13 174.796 0.000 . 1 . . . . . 112 THR C . 27861 3 65 . 1 . 1 113 113 THR CA C 13 64.416 0.021 . 1 . . . . . 112 THR CA . 27861 3 66 . 1 . 1 113 113 THR N N 15 118.390 0.020 . 1 . . . . . 112 THR N . 27861 3 67 . 1 . 1 114 114 LEU H H 1 7.517 0.004 . 1 . . . . . 113 LEU H . 27861 3 68 . 1 . 1 114 114 LEU C C 13 177.768 0.000 . 1 . . . . . 113 LEU C . 27861 3 69 . 1 . 1 114 114 LEU CA C 13 54.866 0.000 . 1 . . . . . 113 LEU CA . 27861 3 70 . 1 . 1 114 114 LEU N N 15 130.045 0.016 . 1 . . . . . 113 LEU N . 27861 3 71 . 1 . 1 115 115 ASP H H 1 8.613 0.004 . 1 . . . . . 114 ASP H . 27861 3 72 . 1 . 1 115 115 ASP C C 13 176.818 0.000 . 1 . . . . . 114 ASP C . 27861 3 73 . 1 . 1 115 115 ASP CA C 13 51.092 0.002 . 1 . . . . . 114 ASP CA . 27861 3 74 . 1 . 1 115 115 ASP N N 15 117.872 0.028 . 1 . . . . . 114 ASP N . 27861 3 75 . 1 . 1 117 117 ALA CA C 13 51.044 0.000 . 1 . . . . . 116 ALA CA . 27861 3 76 . 1 . 1 118 118 THR H H 1 7.977 0.006 . 1 . . . . . 117 THR H . 27861 3 77 . 1 . 1 118 118 THR C C 13 173.865 0.000 . 1 . . . . . 117 THR C . 27861 3 78 . 1 . 1 118 118 THR CA C 13 61.961 0.005 . 1 . . . . . 117 THR CA . 27861 3 79 . 1 . 1 118 118 THR N N 15 120.437 0.112 . 1 . . . . . 117 THR N . 27861 3 80 . 1 . 1 119 119 PHE H H 1 8.789 0.011 . 1 . . . . . 118 PHE H . 27861 3 81 . 1 . 1 119 119 PHE C C 13 176.816 0.000 . 1 . . . . . 118 PHE C . 27861 3 82 . 1 . 1 119 119 PHE CA C 13 59.964 0.000 . 1 . . . . . 118 PHE CA . 27861 3 83 . 1 . 1 119 119 PHE N N 15 125.966 0.071 . 1 . . . . . 118 PHE N . 27861 3 84 . 1 . 1 122 122 GLU H H 1 9.184 0.000 . 1 . . . . . 121 GLU H . 27861 3 85 . 1 . 1 122 122 GLU CA C 13 56.697 0.000 . 1 . . . . . 121 GLU CA . 27861 3 86 . 1 . 1 122 122 GLU N N 15 128.032 0.000 . 1 . . . . . 121 GLU N . 27861 3 87 . 1 . 1 147 147 GLY H H 1 8.876 0.000 . 1 . . . . . 146 GLY H . 27861 3 88 . 1 . 1 147 147 GLY CA C 13 44.401 0.000 . 1 . . . . . 146 GLY CA . 27861 3 89 . 1 . 1 147 147 GLY N N 15 107.634 0.000 . 1 . . . . . 146 GLY N . 27861 3 90 . 1 . 1 148 148 ALA CA C 13 53.920 0.000 . 1 . . . . . 147 ALA CA . 27861 3 91 . 1 . 1 149 149 ALA H H 1 8.649 0.000 . 1 . . . . . 148 ALA H . 27861 3 92 . 1 . 1 149 149 ALA N N 15 128.441 0.000 . 1 . . . . . 148 ALA N . 27861 3 93 . 1 . 1 156 156 LYS H H 1 8.526 0.000 . 1 . . . . . 155 LYS H . 27861 3 94 . 1 . 1 156 156 LYS CA C 13 53.210 0.009 . 1 . . . . . 155 LYS CA . 27861 3 95 . 1 . 1 156 156 LYS N N 15 120.502 0.000 . 1 . . . . . 155 LYS N . 27861 3 96 . 1 . 1 157 157 VAL H H 1 8.875 0.012 . 1 . . . . . 156 VAL H . 27861 3 97 . 1 . 1 157 157 VAL C C 13 173.378 0.030 . 1 . . . . . 156 VAL C . 27861 3 98 . 1 . 1 157 157 VAL CA C 13 60.185 0.052 . 1 . . . . . 156 VAL CA . 27861 3 99 . 1 . 1 157 157 VAL N N 15 125.451 0.050 . 1 . . . . . 156 VAL N . 27861 3 100 . 1 . 1 158 158 GLN H H 1 9.045 0.009 . 1 . . . . . 157 GLN H . 27861 3 101 . 1 . 1 158 158 GLN C C 13 173.710 0.000 . 1 . . . . . 157 GLN C . 27861 3 102 . 1 . 1 158 158 GLN CA C 13 53.428 0.000 . 1 . . . . . 157 GLN CA . 27861 3 103 . 1 . 1 158 158 GLN N N 15 123.800 0.000 . 1 . . . . . 157 GLN N . 27861 3 104 . 1 . 1 159 159 TYR C C 13 175.555 0.000 . 1 . . . . . 158 TYR C . 27861 3 105 . 1 . 1 159 159 TYR CA C 13 55.735 0.000 . 1 . . . . . 158 TYR CA . 27861 3 106 . 1 . 1 160 160 GLN H H 1 8.671 0.027 . 1 . . . . . 159 GLN H . 27861 3 107 . 1 . 1 160 160 GLN CA C 13 57.280 0.000 . 1 . . . . . 159 GLN CA . 27861 3 108 . 1 . 1 160 160 GLN N N 15 126.809 0.011 . 1 . . . . . 159 GLN N . 27861 3 stop_ save_