data_27266 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27266 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for TNF alpha ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-28 _Entry.Accession_date 2017-09-28 _Entry.Last_release_date 2017-09-28 _Entry.Original_release_date 2017-09-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 Daniela Hofmann . . . . 27266 2 Loic Salmon . . . . 27266 3 Gerhard Wider . . . . 27266 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'ETH Zurich' . 27266 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27266 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 348 27266 '15N chemical shifts' 123 27266 '1H chemical shifts' 123 27266 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-01-18 2017-09-28 update BMRB 'update entry citation' 27266 1 . . 2017-12-14 2017-09-28 original author 'original release' 27266 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1TNF ; Entry contains the X-ray structure of Tumor Necrosis Factor alpha at 2.6 Angstrom Resolution. ; 27266 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27266 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29192773 _Citation.Full_citation . _Citation.Title ; The activity of tumor necrosis factor alpha is modulated by dynamic conformational rearrangements ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 140 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 167 _Citation.Page_last 175 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Daniela Hofmann . . . . 27266 1 2 Loic Salmon . . . . 27266 1 3 Gerhard Wider . . . . 27266 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27266 _Assembly.ID 1 _Assembly.Name 'TNF alpha homotrimer' _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 homotrimer _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 'TNF alpha homotrimer, subunit 1' 1 $TNF_alpha_homotrimer A . yes native no no . 'one third of the active homotrimeric complex' 'one third of the active homotrimeric complex' 27266 1 2 'TNF alpha homotrimer, subunit 2' 1 $TNF_alpha_homotrimer B . yes native no no . 'one third of the active homotrimeric complex' 'one third of the active homotrimeric complex' 27266 1 3 'TNF alpha homotrimer, subunit 3' 1 $TNF_alpha_homotrimer C . yes native no no . 'one third of the active homotrimeric complex' 'one third of the active homotrimeric complex' 27266 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 73 73 SG . 1 . 1 CYS 105 105 SG . . . . . . . . . . . . 27266 1 2 disulfide single . 2 . 1 CYS 73 73 SG . 2 . 1 CYS 105 105 SG . . . . . . . . . . . . 27266 1 3 disulfide single . 3 . 1 CYS 73 73 SG . 3 . 1 CYS 105 105 SG . . . . . . . . . . . . 27266 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 1TNF . . X-ray 2.6 'Crystal structure of TNF alpha' . 27266 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TNF_alpha_homotrimer _Entity.Sf_category entity _Entity.Sf_framecode TNF_alpha_homotrimer _Entity.Entry_ID 27266 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TNF_alpha_homotrimer _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 ; MGSHHHHHHRTPSDKPVAHV VANPQAEGQLQWLNRRANAL LANGVELRDNQLVVPSEGLY LIYSQVLFKGQGCPSTHVLL THTISRIAVSYQTKVNLLSA IKSPCQRETPEGAEAKPWYE PIYLGGVFQLEKGDRLSAEI NRPDYLDFAESGQVYFGIIA L ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Sequence numbering is in UniProtKB - P01375, residues 6-157' _Entity.Polymer_author_seq_details 'N - terminal His (6x) tag' _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 161 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'TNF alpha' _Entity.Mutation none _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details none _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB P01375 . 1TNF . . . . . . . . . . . . . . 27266 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 MET . 27266 1 2 -2 GLY . 27266 1 3 -1 SER . 27266 1 4 0 HIS . 27266 1 5 1 HIS . 27266 1 6 2 HIS . 27266 1 7 3 HIS . 27266 1 8 4 HIS . 27266 1 9 5 HIS . 27266 1 10 6 ARG . 27266 1 11 7 THR . 27266 1 12 8 PRO . 27266 1 13 9 SER . 27266 1 14 10 ASP . 27266 1 15 11 LYS . 27266 1 16 12 PRO . 27266 1 17 13 VAL . 27266 1 18 14 ALA . 27266 1 19 15 HIS . 27266 1 20 16 VAL . 27266 1 21 17 VAL . 27266 1 22 18 ALA . 27266 1 23 19 ASN . 27266 1 24 20 PRO . 27266 1 25 21 GLN . 27266 1 26 22 ALA . 27266 1 27 23 GLU . 27266 1 28 24 GLY . 27266 1 29 25 GLN . 27266 1 30 26 LEU . 27266 1 31 27 GLN . 27266 1 32 28 TRP . 27266 1 33 29 LEU . 27266 1 34 30 ASN . 27266 1 35 31 ARG . 27266 1 36 32 ARG . 27266 1 37 33 ALA . 27266 1 38 34 ASN . 27266 1 39 35 ALA . 27266 1 40 36 LEU . 27266 1 41 37 LEU . 27266 1 42 38 ALA . 27266 1 43 39 ASN . 27266 1 44 40 GLY . 27266 1 45 41 VAL . 27266 1 46 42 GLU . 27266 1 47 43 LEU . 27266 1 48 44 ARG . 27266 1 49 45 ASP . 27266 1 50 46 ASN . 27266 1 51 47 GLN . 27266 1 52 48 LEU . 27266 1 53 49 VAL . 27266 1 54 50 VAL . 27266 1 55 51 PRO . 27266 1 56 52 SER . 27266 1 57 53 GLU . 27266 1 58 54 GLY . 27266 1 59 55 LEU . 27266 1 60 56 TYR . 27266 1 61 57 LEU . 27266 1 62 58 ILE . 27266 1 63 59 TYR . 27266 1 64 60 SER . 27266 1 65 61 GLN . 27266 1 66 62 VAL . 27266 1 67 63 LEU . 27266 1 68 64 PHE . 27266 1 69 65 LYS . 27266 1 70 66 GLY . 27266 1 71 67 GLN . 27266 1 72 68 GLY . 27266 1 73 69 CYS . 27266 1 74 70 PRO . 27266 1 75 71 SER . 27266 1 76 72 THR . 27266 1 77 73 HIS . 27266 1 78 74 VAL . 27266 1 79 75 LEU . 27266 1 80 76 LEU . 27266 1 81 77 THR . 27266 1 82 78 HIS . 27266 1 83 79 THR . 27266 1 84 80 ILE . 27266 1 85 81 SER . 27266 1 86 82 ARG . 27266 1 87 83 ILE . 27266 1 88 84 ALA . 27266 1 89 85 VAL . 27266 1 90 86 SER . 27266 1 91 87 TYR . 27266 1 92 88 GLN . 27266 1 93 89 THR . 27266 1 94 90 LYS . 27266 1 95 91 VAL . 27266 1 96 92 ASN . 27266 1 97 93 LEU . 27266 1 98 94 LEU . 27266 1 99 95 SER . 27266 1 100 96 ALA . 27266 1 101 97 ILE . 27266 1 102 98 LYS . 27266 1 103 99 SER . 27266 1 104 100 PRO . 27266 1 105 101 CYS . 27266 1 106 102 GLN . 27266 1 107 103 ARG . 27266 1 108 104 GLU . 27266 1 109 105 THR . 27266 1 110 106 PRO . 27266 1 111 107 GLU . 27266 1 112 108 GLY . 27266 1 113 109 ALA . 27266 1 114 110 GLU . 27266 1 115 111 ALA . 27266 1 116 112 LYS . 27266 1 117 113 PRO . 27266 1 118 114 TRP . 27266 1 119 115 TYR . 27266 1 120 116 GLU . 27266 1 121 117 PRO . 27266 1 122 118 ILE . 27266 1 123 119 TYR . 27266 1 124 120 LEU . 27266 1 125 121 GLY . 27266 1 126 122 GLY . 27266 1 127 123 VAL . 27266 1 128 124 PHE . 27266 1 129 125 GLN . 27266 1 130 126 LEU . 27266 1 131 127 GLU . 27266 1 132 128 LYS . 27266 1 133 129 GLY . 27266 1 134 130 ASP . 27266 1 135 131 ARG . 27266 1 136 132 LEU . 27266 1 137 133 SER . 27266 1 138 134 ALA . 27266 1 139 135 GLU . 27266 1 140 136 ILE . 27266 1 141 137 ASN . 27266 1 142 138 ARG . 27266 1 143 139 PRO . 27266 1 144 140 ASP . 27266 1 145 141 TYR . 27266 1 146 142 LEU . 27266 1 147 143 ASP . 27266 1 148 144 PHE . 27266 1 149 145 ALA . 27266 1 150 146 GLU . 27266 1 151 147 SER . 27266 1 152 148 GLY . 27266 1 153 149 GLN . 27266 1 154 150 VAL . 27266 1 155 151 TYR . 27266 1 156 152 PHE . 27266 1 157 153 GLY . 27266 1 158 154 ILE . 27266 1 159 155 ILE . 27266 1 160 156 ALA . 27266 1 161 157 LEU . 27266 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 27266 1 . GLY 2 2 27266 1 . SER 3 3 27266 1 . HIS 4 4 27266 1 . HIS 5 5 27266 1 . HIS 6 6 27266 1 . HIS 7 7 27266 1 . HIS 8 8 27266 1 . HIS 9 9 27266 1 . ARG 10 10 27266 1 . THR 11 11 27266 1 . PRO 12 12 27266 1 . SER 13 13 27266 1 . ASP 14 14 27266 1 . LYS 15 15 27266 1 . PRO 16 16 27266 1 . VAL 17 17 27266 1 . ALA 18 18 27266 1 . HIS 19 19 27266 1 . VAL 20 20 27266 1 . VAL 21 21 27266 1 . ALA 22 22 27266 1 . ASN 23 23 27266 1 . PRO 24 24 27266 1 . GLN 25 25 27266 1 . ALA 26 26 27266 1 . GLU 27 27 27266 1 . GLY 28 28 27266 1 . GLN 29 29 27266 1 . LEU 30 30 27266 1 . GLN 31 31 27266 1 . TRP 32 32 27266 1 . LEU 33 33 27266 1 . ASN 34 34 27266 1 . ARG 35 35 27266 1 . ARG 36 36 27266 1 . ALA 37 37 27266 1 . ASN 38 38 27266 1 . ALA 39 39 27266 1 . LEU 40 40 27266 1 . LEU 41 41 27266 1 . ALA 42 42 27266 1 . ASN 43 43 27266 1 . GLY 44 44 27266 1 . VAL 45 45 27266 1 . GLU 46 46 27266 1 . LEU 47 47 27266 1 . ARG 48 48 27266 1 . ASP 49 49 27266 1 . ASN 50 50 27266 1 . GLN 51 51 27266 1 . LEU 52 52 27266 1 . VAL 53 53 27266 1 . VAL 54 54 27266 1 . PRO 55 55 27266 1 . SER 56 56 27266 1 . GLU 57 57 27266 1 . GLY 58 58 27266 1 . LEU 59 59 27266 1 . TYR 60 60 27266 1 . LEU 61 61 27266 1 . ILE 62 62 27266 1 . TYR 63 63 27266 1 . SER 64 64 27266 1 . GLN 65 65 27266 1 . VAL 66 66 27266 1 . LEU 67 67 27266 1 . PHE 68 68 27266 1 . LYS 69 69 27266 1 . GLY 70 70 27266 1 . GLN 71 71 27266 1 . GLY 72 72 27266 1 . CYS 73 73 27266 1 . PRO 74 74 27266 1 . SER 75 75 27266 1 . THR 76 76 27266 1 . HIS 77 77 27266 1 . VAL 78 78 27266 1 . LEU 79 79 27266 1 . LEU 80 80 27266 1 . THR 81 81 27266 1 . HIS 82 82 27266 1 . THR 83 83 27266 1 . ILE 84 84 27266 1 . SER 85 85 27266 1 . ARG 86 86 27266 1 . ILE 87 87 27266 1 . ALA 88 88 27266 1 . VAL 89 89 27266 1 . SER 90 90 27266 1 . TYR 91 91 27266 1 . GLN 92 92 27266 1 . THR 93 93 27266 1 . LYS 94 94 27266 1 . VAL 95 95 27266 1 . ASN 96 96 27266 1 . LEU 97 97 27266 1 . LEU 98 98 27266 1 . SER 99 99 27266 1 . ALA 100 100 27266 1 . ILE 101 101 27266 1 . LYS 102 102 27266 1 . SER 103 103 27266 1 . PRO 104 104 27266 1 . CYS 105 105 27266 1 . GLN 106 106 27266 1 . ARG 107 107 27266 1 . GLU 108 108 27266 1 . THR 109 109 27266 1 . PRO 110 110 27266 1 . GLU 111 111 27266 1 . GLY 112 112 27266 1 . ALA 113 113 27266 1 . GLU 114 114 27266 1 . ALA 115 115 27266 1 . LYS 116 116 27266 1 . PRO 117 117 27266 1 . TRP 118 118 27266 1 . TYR 119 119 27266 1 . GLU 120 120 27266 1 . PRO 121 121 27266 1 . ILE 122 122 27266 1 . TYR 123 123 27266 1 . LEU 124 124 27266 1 . GLY 125 125 27266 1 . GLY 126 126 27266 1 . VAL 127 127 27266 1 . PHE 128 128 27266 1 . GLN 129 129 27266 1 . LEU 130 130 27266 1 . GLU 131 131 27266 1 . LYS 132 132 27266 1 . GLY 133 133 27266 1 . ASP 134 134 27266 1 . ARG 135 135 27266 1 . LEU 136 136 27266 1 . SER 137 137 27266 1 . ALA 138 138 27266 1 . GLU 139 139 27266 1 . ILE 140 140 27266 1 . ASN 141 141 27266 1 . ARG 142 142 27266 1 . PRO 143 143 27266 1 . ASP 144 144 27266 1 . TYR 145 145 27266 1 . LEU 146 146 27266 1 . ASP 147 147 27266 1 . PHE 148 148 27266 1 . ALA 149 149 27266 1 . GLU 150 150 27266 1 . SER 151 151 27266 1 . GLY 152 152 27266 1 . GLN 153 153 27266 1 . VAL 154 154 27266 1 . TYR 155 155 27266 1 . PHE 156 156 27266 1 . GLY 157 157 27266 1 . ILE 158 158 27266 1 . ILE 159 159 27266 1 . ALA 160 160 27266 1 . LEU 161 161 27266 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 27266 _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 $TNF_alpha_homotrimer . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27266 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 27266 _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 $TNF_alpha_homotrimer . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli DE3-RIL . . . . . pET-23a . . 'expressed in BL21-codonPlus (DE3)-RIL competent cells' 27266 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27266 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TNF alpha homotrimer' '[U-13C; U-15N; U-2H]' . . 1 $TNF_alpha_homotrimer . . 1 . . mM 0.05 . . . 27266 1 2 'PBS buffer' 'natural abundance' . . . . . . 100 . . mM . . . . 27266 1 3 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 27266 1 4 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 27266 1 5 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 27266 1 6 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 27266 1 stop_ save_ save_sample_2-7 _Sample.Sf_category sample _Sample.Sf_framecode sample_2-7 _Sample.Entry_ID 27266 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Different mutations of the TNF alpha homotrimer were used to confirm the assignment, these are G121A, Y119S, T89A, T72A, I97A, I155A. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TNF alpha homotrimer' '[U-13C; U-15N]' . . 1 $TNF_alpha_homotrimer . . 0.75 0.5 1.0 mM 0.05 . . . 27266 2 2 'PBS buffer' 'natural abundance' . . . . . . 100 . . mM . . . . 27266 2 3 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 27266 2 4 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 27266 2 5 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 27266 2 6 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 27266 2 stop_ save_ save_sample_8-11 _Sample.Sf_category sample _Sample.Sf_framecode sample_8-11 _Sample.Entry_ID 27266 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Unlabeling" of the specific amino acids Arg, Lys, Cys and Asn was used to confirm the assignment. In a U-13C; U-15N background [12C,14N]- Arg, Lys, Cys and Asn amino acids were added. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TNF alpha homotrimer' '[U-13C; U-15N]' . . 1 $TNF_alpha_homotrimer . . 0.75 0.5 1.0 mM 0.05 . . . 27266 3 2 'PBS buffer' 'natural abundance' . . . . . . 100 . . mM . . . . 27266 3 3 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 27266 3 4 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 27266 3 5 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 27266 3 6 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 27266 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27266 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27266 1 pH 7.4 . pH 27266 1 pressure 1 . atm 27266 1 temperature 310 . K 27266 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27266 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.4 _Software.DOI . _Software.Details ; cara.nmr.ch Switzerland ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27266 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27266 1 'peak picking' 27266 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27266 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27266 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27266 2 processing 27266 2 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 27266 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Cryo Probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVIII HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27266 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Cryo Probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27266 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Cryo Probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVIII HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 27266 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'Cryo Probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 27266 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details 'PATXI (ATM) probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 27266 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'AVIII HD' . 600 'Cryo Probe head' . . 27266 1 2 spectrometer_2 Bruker AVIII . 700 'Cryo Probe head' . . 27266 1 3 spectrometer_3 Bruker 'AVIII HD' . 900 'Cryo Probe head' . . 27266 1 4 spectrometer_4 Bruker AVIII . 500 'Cryo Probe head' . . 27266 1 5 spectrometer_5 Bruker AVIII . 750 'PATXI (ATM) probe head' . . 27266 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 27266 _Experiment_list.ID 1 _Experiment_list.Details ; The assignment was done using a comination of different approaches including different mutants and the amino acid specific unlabeling strategy. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 4 '2D TROSY 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 5 '3D TROSY HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 6 '3D TROSY HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 7 '3D TROSY HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 8 '3D TROSY HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 10 '2D 1H-15N HSQC / TROSY version' no . . . . . . . . . . 3 $sample_8-11 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 11 '3D HNCO (planes only)' no . . . . . . . . . . 3 $sample_8-11 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 12 '2D 1H-15N HSQC / TROSY version' no . . . . . . . . . . 2 $sample_2-7 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 1 13 '3D TROSY HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27266 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 27266 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'DSS in the sample buffer was used as a standard' 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 external indirect 0.2514495 'separate tube (no insert) similar to the experimental sample tube' . . . . 27266 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 27266 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329 'separate tube (no insert) similar to the experimental sample tube' . . . . 27266 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 27266 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The abiguity index 6 applies to all assignments as homotrimer, and 5 applies to Tyr 7. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27266 1 2 '2D 1H-13C HSQC aliphatic' . . . 27266 1 3 '2D 1H-13C HSQC aromatic' . . . 27266 1 4 '2D TROSY 1H-15N HSQC' . . . 27266 1 5 '3D TROSY HNCO' . . . 27266 1 6 '3D TROSY HN(CA)CO' . . . 27266 1 7 '3D TROSY HNCACB' . . . 27266 1 8 '3D TROSY HN(CO)CACB' . . . 27266 1 9 '3D 1H-15N NOESY' . . . 27266 1 10 '2D 1H-15N HSQC / TROSY version' . . . 27266 1 11 '3D HNCO (planes only)' . . . 27266 1 12 '2D 1H-15N HSQC / TROSY version' . . . 27266 1 13 '3D TROSY HN(CO)CA' . . . 27266 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 $CARA . . 27266 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 11 11 THR H H 1 7.965 0.02 . . . . . . . 7 THR H . 27266 1 2 . 1 1 11 11 THR C C 13 175.136 0.3 . . . . . . . 7 THR C . 27266 1 3 . 1 1 11 11 THR CA C 13 58.129 0.3 . . . . . . . 7 THR CA . 27266 1 4 . 1 1 11 11 THR CB C 13 69.919 0.3 . . . . . . . 7 THR CB . 27266 1 5 . 1 1 11 11 THR N N 15 117.128 0.3 . . . . . . . 7 THR N . 27266 1 6 . 1 1 13 13 SER H H 1 8.057 0.02 . . . . . . . 9 SER H . 27266 1 7 . 1 1 13 13 SER C C 13 174.327 0.3 . . . . . . . 9 SER C . 27266 1 8 . 1 1 13 13 SER CA C 13 57.613 0.3 . . . . . . . 9 SER CA . 27266 1 9 . 1 1 13 13 SER CB C 13 63.423 0.3 . . . . . . . 9 SER CB . 27266 1 10 . 1 1 13 13 SER N N 15 115.119 0.3 . . . . . . . 9 SER N . 27266 1 11 . 1 1 14 14 ASP H H 1 8.3 0.02 . . . . . . . 10 ASP H . 27266 1 12 . 1 1 14 14 ASP C C 13 176.178 0.3 . . . . . . . 10 ASP C . 27266 1 13 . 1 1 14 14 ASP CA C 13 53.072 0.3 . . . . . . . 10 ASP CA . 27266 1 14 . 1 1 14 14 ASP CB C 13 40.096 0.3 . . . . . . . 10 ASP CB . 27266 1 15 . 1 1 14 14 ASP N N 15 124.084 0.3 . . . . . . . 10 ASP N . 27266 1 16 . 1 1 15 15 LYS H H 1 7.847 0.02 . . . . . . . 11 LYS H . 27266 1 17 . 1 1 15 15 LYS C C 13 174.879 0.3 . . . . . . . 11 LYS C . 27266 1 18 . 1 1 15 15 LYS CA C 13 54.197 0.3 . . . . . . . 11 LYS CA . 27266 1 19 . 1 1 15 15 LYS CB C 13 31.829 0.3 . . . . . . . 11 LYS CB . 27266 1 20 . 1 1 15 15 LYS N N 15 121.852 0.3 . . . . . . . 11 LYS N . 27266 1 21 . 1 1 17 17 VAL H H 1 7.654 0.02 . . . . . . . 13 VAL H . 27266 1 22 . 1 1 17 17 VAL C C 13 171.257 0.3 . . . . . . . 13 VAL C . 27266 1 23 . 1 1 17 17 VAL CA C 13 59.406 0.3 . . . . . . . 13 VAL CA . 27266 1 24 . 1 1 17 17 VAL CB C 13 32.932 0.3 . . . . . . . 13 VAL CB . 27266 1 25 . 1 1 17 17 VAL N N 15 121.728 0.3 . . . . . . . 13 VAL N . 27266 1 26 . 1 1 18 18 ALA H H 1 9.145 0.02 . . . . . . . 14 ALA H . 27266 1 27 . 1 1 18 18 ALA C C 13 174.655 0.3 . . . . . . . 14 ALA C . 27266 1 28 . 1 1 18 18 ALA CA C 13 50.71 0.3 . . . . . . . 14 ALA CA . 27266 1 29 . 1 1 18 18 ALA CB C 13 24.486 0.3 . . . . . . . 14 ALA CB . 27266 1 30 . 1 1 18 18 ALA N N 15 126.81 0.3 . . . . . . . 14 ALA N . 27266 1 31 . 1 1 19 19 HIS H H 1 9.109 0.02 . . . . . . . 15 HIS H . 27266 1 32 . 1 1 19 19 HIS C C 13 174.663 0.3 . . . . . . . 15 HIS C . 27266 1 33 . 1 1 19 19 HIS CA C 13 57.892 0.3 . . . . . . . 15 HIS CA . 27266 1 34 . 1 1 19 19 HIS CB C 13 31.531 0.3 . . . . . . . 15 HIS CB . 27266 1 35 . 1 1 19 19 HIS N N 15 121.71 0.3 . . . . . . . 15 HIS N . 27266 1 36 . 1 1 20 20 VAL H H 1 9.297 0.02 . . . . . . . 16 VAL H . 27266 1 37 . 1 1 20 20 VAL C C 13 174.845 0.3 . . . . . . . 16 VAL C . 27266 1 38 . 1 1 20 20 VAL CA C 13 58.335 0.3 . . . . . . . 16 VAL CA . 27266 1 39 . 1 1 20 20 VAL CB C 13 33.539 0.3 . . . . . . . 16 VAL CB . 27266 1 40 . 1 1 20 20 VAL N N 15 119.749 0.3 . . . . . . . 16 VAL N . 27266 1 41 . 1 1 21 21 VAL H H 1 8.328 0.02 . . . . . . . 17 VAL H . 27266 1 42 . 1 1 21 21 VAL C C 13 176.178 0.3 . . . . . . . 17 VAL C . 27266 1 43 . 1 1 21 21 VAL CA C 13 58.455 0.3 . . . . . . . 17 VAL CA . 27266 1 44 . 1 1 21 21 VAL CB C 13 34.827 0.3 . . . . . . . 17 VAL CB . 27266 1 45 . 1 1 21 21 VAL N N 15 110.837 0.3 . . . . . . . 17 VAL N . 27266 1 46 . 1 1 22 22 ALA H H 1 7.203 0.02 . . . . . . . 18 ALA H . 27266 1 47 . 1 1 22 22 ALA C C 13 177.341 0.3 . . . . . . . 18 ALA C . 27266 1 48 . 1 1 22 22 ALA CA C 13 51.802 0.3 . . . . . . . 18 ALA CA . 27266 1 49 . 1 1 22 22 ALA CB C 13 18.407 0.3 . . . . . . . 18 ALA CB . 27266 1 50 . 1 1 22 22 ALA N N 15 123.708 0.3 . . . . . . . 18 ALA N . 27266 1 51 . 1 1 23 23 ASN H H 1 8.608 0.02 . . . . . . . 19 ASN H . 27266 1 52 . 1 1 23 23 ASN C C 13 175.227 0.3 . . . . . . . 19 ASN C . 27266 1 53 . 1 1 23 23 ASN CA C 13 49.567 0.3 . . . . . . . 19 ASN CA . 27266 1 54 . 1 1 23 23 ASN CB C 13 38.487 0.3 . . . . . . . 19 ASN CB . 27266 1 55 . 1 1 23 23 ASN N N 15 118.954 0.3 . . . . . . . 19 ASN N . 27266 1 56 . 1 1 25 25 GLN H H 1 7.484 0.02 . . . . . . . 21 GLN H . 27266 1 57 . 1 1 25 25 GLN C C 13 175.766 0.3 . . . . . . . 21 GLN C . 27266 1 58 . 1 1 25 25 GLN CA C 13 54.846 0.3 . . . . . . . 21 GLN CA . 27266 1 59 . 1 1 25 25 GLN CB C 13 28.318 0.3 . . . . . . . 21 GLN CB . 27266 1 60 . 1 1 25 25 GLN N N 15 115.81 0.3 . . . . . . . 21 GLN N . 27266 1 61 . 1 1 26 26 ALA H H 1 6.972 0.02 . . . . . . . 22 ALA H . 27266 1 62 . 1 1 26 26 ALA C C 13 175.276 0.3 . . . . . . . 22 ALA C . 27266 1 63 . 1 1 26 26 ALA CA C 13 50.511 0.3 . . . . . . . 22 ALA CA . 27266 1 64 . 1 1 26 26 ALA CB C 13 17.646 0.3 . . . . . . . 22 ALA CB . 27266 1 65 . 1 1 26 26 ALA N N 15 125.128 0.3 . . . . . . . 22 ALA N . 27266 1 66 . 1 1 27 27 GLU H H 1 7.9 0.02 . . . . . . . 23 GLU H . 27266 1 67 . 1 1 27 27 GLU C C 13 177.95 0.3 . . . . . . . 23 GLU C . 27266 1 68 . 1 1 27 27 GLU CA C 13 56.321 0.3 . . . . . . . 23 GLU CA . 27266 1 69 . 1 1 27 27 GLU CB C 13 28.935 0.3 . . . . . . . 23 GLU CB . 27266 1 70 . 1 1 27 27 GLU N N 15 120.402 0.3 . . . . . . . 23 GLU N . 27266 1 71 . 1 1 28 28 GLY H H 1 8.732 0.02 . . . . . . . 24 GLY H . 27266 1 72 . 1 1 28 28 GLY C C 13 173.016 0.3 . . . . . . . 24 GLY C . 27266 1 73 . 1 1 28 28 GLY CA C 13 45.318 0.3 . . . . . . . 24 GLY CA . 27266 1 74 . 1 1 28 28 GLY N N 15 112.418 0.3 . . . . . . . 24 GLY N . 27266 1 75 . 1 1 29 29 GLN H H 1 7.518 0.02 . . . . . . . 25 GLN H . 27266 1 76 . 1 1 29 29 GLN C C 13 172.898 0.3 . . . . . . . 25 GLN C . 27266 1 77 . 1 1 29 29 GLN CA C 13 53.314 0.3 . . . . . . . 25 GLN CA . 27266 1 78 . 1 1 29 29 GLN CB C 13 31.994 0.3 . . . . . . . 25 GLN CB . 27266 1 79 . 1 1 29 29 GLN N N 15 115.475 0.3 . . . . . . . 25 GLN N . 27266 1 80 . 1 1 30 30 LEU H H 1 8.501 0.02 . . . . . . . 26 LEU H . 27266 1 81 . 1 1 30 30 LEU C C 13 173.828 0.3 . . . . . . . 26 LEU C . 27266 1 82 . 1 1 30 30 LEU CA C 13 52.777 0.3 . . . . . . . 26 LEU CA . 27266 1 83 . 1 1 30 30 LEU CB C 13 40.085 0.3 . . . . . . . 26 LEU CB . 27266 1 84 . 1 1 30 30 LEU N N 15 123.186 0.3 . . . . . . . 26 LEU N . 27266 1 85 . 1 1 31 31 GLN H H 1 8.669 0.02 . . . . . . . 27 GLN H . 27266 1 86 . 1 1 31 31 GLN C C 13 174.011 0.3 . . . . . . . 27 GLN C . 27266 1 87 . 1 1 31 31 GLN CA C 13 52.923 0.3 . . . . . . . 27 GLN CA . 27266 1 88 . 1 1 31 31 GLN CB C 13 30.612 0.3 . . . . . . . 27 GLN CB . 27266 1 89 . 1 1 31 31 GLN N N 15 129.876 0.3 . . . . . . . 27 GLN N . 27266 1 90 . 1 1 32 32 TRP H H 1 8.844 0.02 . . . . . . . 28 TRP H . 27266 1 91 . 1 1 32 32 TRP C C 13 176.502 0.3 . . . . . . . 28 TRP C . 27266 1 92 . 1 1 32 32 TRP CA C 13 55.538 0.3 . . . . . . . 28 TRP CA . 27266 1 93 . 1 1 32 32 TRP CB C 13 30.687 0.3 . . . . . . . 28 TRP CB . 27266 1 94 . 1 1 32 32 TRP N N 15 127.693 0.3 . . . . . . . 28 TRP N . 27266 1 95 . 1 1 33 33 LEU H H 1 9.775 0.02 . . . . . . . 29 LEU H . 27266 1 96 . 1 1 33 33 LEU C C 13 175.707 0.3 . . . . . . . 29 LEU C . 27266 1 97 . 1 1 33 33 LEU CA C 13 54.182 0.3 . . . . . . . 29 LEU CA . 27266 1 98 . 1 1 33 33 LEU CB C 13 44.792 0.3 . . . . . . . 29 LEU CB . 27266 1 99 . 1 1 33 33 LEU N N 15 121.895 0.3 . . . . . . . 29 LEU N . 27266 1 100 . 1 1 34 34 ASN H H 1 8.455 0.02 . . . . . . . 30 ASN H . 27266 1 101 . 1 1 34 34 ASN C C 13 174.385 0.3 . . . . . . . 30 ASN C . 27266 1 102 . 1 1 34 34 ASN CA C 13 52.093 0.3 . . . . . . . 30 ASN CA . 27266 1 103 . 1 1 34 34 ASN CB C 13 39.275 0.3 . . . . . . . 30 ASN CB . 27266 1 104 . 1 1 34 34 ASN N N 15 116.685 0.3 . . . . . . . 30 ASN N . 27266 1 105 . 1 1 39 39 ALA H H 1 7.746 0.02 . . . . . . . 35 ALA H . 27266 1 106 . 1 1 39 39 ALA C C 13 176.897 0.3 . . . . . . . 35 ALA C . 27266 1 107 . 1 1 39 39 ALA CA C 13 51.181 0.3 . . . . . . . 35 ALA CA . 27266 1 108 . 1 1 39 39 ALA CB C 13 20.918 0.3 . . . . . . . 35 ALA CB . 27266 1 109 . 1 1 39 39 ALA N N 15 121.588 0.3 . . . . . . . 35 ALA N . 27266 1 110 . 1 1 40 40 LEU H H 1 9.37 0.02 . . . . . . . 36 LEU H . 27266 1 111 . 1 1 40 40 LEU C C 13 176.113 0.3 . . . . . . . 36 LEU C . 27266 1 112 . 1 1 40 40 LEU CA C 13 54.195 0.3 . . . . . . . 36 LEU CA . 27266 1 113 . 1 1 40 40 LEU CB C 13 46.865 0.3 . . . . . . . 36 LEU CB . 27266 1 114 . 1 1 40 40 LEU N N 15 122.509 0.3 . . . . . . . 36 LEU N . 27266 1 115 . 1 1 41 41 LEU H H 1 8.221 0.02 . . . . . . . 37 LEU H . 27266 1 116 . 1 1 41 41 LEU C C 13 174.925 0.3 . . . . . . . 37 LEU C . 27266 1 117 . 1 1 41 41 LEU CA C 13 55.774 0.3 . . . . . . . 37 LEU CA . 27266 1 118 . 1 1 41 41 LEU CB C 13 42.087 0.3 . . . . . . . 37 LEU CB . 27266 1 119 . 1 1 41 41 LEU N N 15 122.544 0.3 . . . . . . . 37 LEU N . 27266 1 120 . 1 1 42 42 ALA H H 1 9.085 0.02 . . . . . . . 38 ALA H . 27266 1 121 . 1 1 42 42 ALA C C 13 177.229 0.3 . . . . . . . 38 ALA C . 27266 1 122 . 1 1 42 42 ALA CA C 13 51.22 0.3 . . . . . . . 38 ALA CA . 27266 1 123 . 1 1 42 42 ALA CB C 13 22.367 0.3 . . . . . . . 38 ALA CB . 27266 1 124 . 1 1 42 42 ALA N N 15 128.003 0.3 . . . . . . . 38 ALA N . 27266 1 125 . 1 1 43 43 ASN H H 1 8.875 0.02 . . . . . . . 39 ASN H . 27266 1 126 . 1 1 43 43 ASN C C 13 175.065 0.3 . . . . . . . 39 ASN C . 27266 1 127 . 1 1 43 43 ASN CA C 13 53.611 0.3 . . . . . . . 39 ASN CA . 27266 1 128 . 1 1 43 43 ASN CB C 13 35.802 0.3 . . . . . . . 39 ASN CB . 27266 1 129 . 1 1 43 43 ASN N N 15 114.263 0.3 . . . . . . . 39 ASN N . 27266 1 130 . 1 1 44 44 GLY H H 1 8.348 0.02 . . . . . . . 40 GLY H . 27266 1 131 . 1 1 44 44 GLY C C 13 175.328 0.3 . . . . . . . 40 GLY C . 27266 1 132 . 1 1 44 44 GLY CA C 13 44.472 0.3 . . . . . . . 40 GLY CA . 27266 1 133 . 1 1 44 44 GLY N N 15 103.956 0.3 . . . . . . . 40 GLY N . 27266 1 134 . 1 1 45 45 VAL H H 1 6.859 0.02 . . . . . . . 41 VAL H . 27266 1 135 . 1 1 45 45 VAL C C 13 174.5 0.3 . . . . . . . 41 VAL C . 27266 1 136 . 1 1 45 45 VAL CA C 13 63.131 0.3 . . . . . . . 41 VAL CA . 27266 1 137 . 1 1 45 45 VAL CB C 13 30.248 0.3 . . . . . . . 41 VAL CB . 27266 1 138 . 1 1 45 45 VAL N N 15 120.564 0.3 . . . . . . . 41 VAL N . 27266 1 139 . 1 1 46 46 GLU H H 1 7.451 0.02 . . . . . . . 42 GLU H . 27266 1 140 . 1 1 46 46 GLU C C 13 173.809 0.3 . . . . . . . 42 GLU C . 27266 1 141 . 1 1 46 46 GLU CA C 13 53.804 0.3 . . . . . . . 42 GLU CA . 27266 1 142 . 1 1 46 46 GLU CB C 13 32.938 0.3 . . . . . . . 42 GLU CB . 27266 1 143 . 1 1 46 46 GLU N N 15 124.734 0.3 . . . . . . . 42 GLU N . 27266 1 144 . 1 1 47 47 LEU H H 1 8.39 0.02 . . . . . . . 43 LEU H . 27266 1 145 . 1 1 47 47 LEU C C 13 175.828 0.3 . . . . . . . 43 LEU C . 27266 1 146 . 1 1 47 47 LEU CA C 13 53.054 0.3 . . . . . . . 43 LEU CA . 27266 1 147 . 1 1 47 47 LEU CB C 13 43.102 0.3 . . . . . . . 43 LEU CB . 27266 1 148 . 1 1 47 47 LEU N N 15 125.344 0.3 . . . . . . . 43 LEU N . 27266 1 149 . 1 1 48 48 ARG H H 1 9.12 0.02 . . . . . . . 44 ARG H . 27266 1 150 . 1 1 48 48 ARG C C 13 175.742 0.3 . . . . . . . 44 ARG C . 27266 1 151 . 1 1 48 48 ARG CA C 13 54.059 0.3 . . . . . . . 44 ARG CA . 27266 1 152 . 1 1 48 48 ARG CB C 13 32.548 0.3 . . . . . . . 44 ARG CB . 27266 1 153 . 1 1 48 48 ARG N N 15 126.998 0.3 . . . . . . . 44 ARG N . 27266 1 154 . 1 1 49 49 ASP H H 1 9.384 0.02 . . . . . . . 45 ASP H . 27266 1 155 . 1 1 49 49 ASP CA C 13 55.052 0.3 . . . . . . . 45 ASP CA . 27266 1 156 . 1 1 49 49 ASP CB C 13 38.84 0.3 . . . . . . . 45 ASP CB . 27266 1 157 . 1 1 49 49 ASP N N 15 126.899 0.3 . . . . . . . 45 ASP N . 27266 1 158 . 1 1 50 50 ASN H H 1 9.227 0.02 . . . . . . . 46 ASN H . 27266 1 159 . 1 1 50 50 ASN C C 13 173.482 0.3 . . . . . . . 46 ASN C . 27266 1 160 . 1 1 50 50 ASN CA C 13 53.757 0.3 . . . . . . . 46 ASN CA . 27266 1 161 . 1 1 50 50 ASN CB C 13 40.801 0.3 . . . . . . . 46 ASN CB . 27266 1 162 . 1 1 50 50 ASN N N 15 114.094 0.3 . . . . . . . 46 ASN N . 27266 1 163 . 1 1 51 51 GLN H H 1 7.913 0.02 . . . . . . . 47 GLN H . 27266 1 164 . 1 1 51 51 GLN C C 13 175.31 0.3 . . . . . . . 47 GLN C . 27266 1 165 . 1 1 51 51 GLN CA C 13 53.358 0.3 . . . . . . . 47 GLN CA . 27266 1 166 . 1 1 51 51 GLN CB C 13 30.458 0.3 . . . . . . . 47 GLN CB . 27266 1 167 . 1 1 51 51 GLN N N 15 118.071 0.3 . . . . . . . 47 GLN N . 27266 1 168 . 1 1 52 52 LEU H H 1 8.359 0.02 . . . . . . . 48 LEU H . 27266 1 169 . 1 1 52 52 LEU C C 13 176.466 0.3 . . . . . . . 48 LEU C . 27266 1 170 . 1 1 52 52 LEU CA C 13 52.669 0.3 . . . . . . . 48 LEU CA . 27266 1 171 . 1 1 52 52 LEU CB C 13 42.254 0.3 . . . . . . . 48 LEU CB . 27266 1 172 . 1 1 52 52 LEU N N 15 120.024 0.3 . . . . . . . 48 LEU N . 27266 1 173 . 1 1 53 53 VAL H H 1 8.805 0.02 . . . . . . . 49 VAL H . 27266 1 174 . 1 1 53 53 VAL C C 13 177.001 0.3 . . . . . . . 49 VAL C . 27266 1 175 . 1 1 53 53 VAL CA C 13 60.444 0.3 . . . . . . . 49 VAL CA . 27266 1 176 . 1 1 53 53 VAL CB C 13 32.196 0.3 . . . . . . . 49 VAL CB . 27266 1 177 . 1 1 53 53 VAL N N 15 122.591 0.3 . . . . . . . 49 VAL N . 27266 1 178 . 1 1 56 56 SER H H 1 6.685 0.02 . . . . . . . 52 SER H . 27266 1 179 . 1 1 56 56 SER C C 13 172.895 0.3 . . . . . . . 52 SER C . 27266 1 180 . 1 1 56 56 SER CA C 13 56.017 0.3 . . . . . . . 52 SER CA . 27266 1 181 . 1 1 56 56 SER CB C 13 64.245 0.3 . . . . . . . 52 SER CB . 27266 1 182 . 1 1 56 56 SER N N 15 111.177 0.3 . . . . . . . 52 SER N . 27266 1 183 . 1 1 57 57 GLU H H 1 9.243 0.02 . . . . . . . 53 GLU H . 27266 1 184 . 1 1 57 57 GLU C C 13 176.311 0.3 . . . . . . . 53 GLU C . 27266 1 185 . 1 1 57 57 GLU CA C 13 55.065 0.3 . . . . . . . 53 GLU CA . 27266 1 186 . 1 1 57 57 GLU CB C 13 28.742 0.3 . . . . . . . 53 GLU CB . 27266 1 187 . 1 1 57 57 GLU N N 15 125.976 0.3 . . . . . . . 53 GLU N . 27266 1 188 . 1 1 58 58 GLY H H 1 8.413 0.02 . . . . . . . 54 GLY H . 27266 1 189 . 1 1 58 58 GLY C C 13 171.188 0.3 . . . . . . . 54 GLY C . 27266 1 190 . 1 1 58 58 GLY CA C 13 44.65 0.3 . . . . . . . 54 GLY CA . 27266 1 191 . 1 1 58 58 GLY N N 15 110.301 0.3 . . . . . . . 54 GLY N . 27266 1 192 . 1 1 59 59 LEU H H 1 8.301 0.02 . . . . . . . 55 LEU H . 27266 1 193 . 1 1 59 59 LEU C C 13 176.331 0.3 . . . . . . . 55 LEU C . 27266 1 194 . 1 1 59 59 LEU CA C 13 53.282 0.3 . . . . . . . 55 LEU CA . 27266 1 195 . 1 1 59 59 LEU CB C 13 41.876 0.3 . . . . . . . 55 LEU CB . 27266 1 196 . 1 1 59 59 LEU N N 15 120.904 0.3 . . . . . . . 55 LEU N . 27266 1 197 . 1 1 60 60 TYR H H 1 9.156 0.02 . . . . . . . 56 TYR H . 27266 1 198 . 1 1 60 60 TYR C C 13 175.074 0.3 . . . . . . . 56 TYR C . 27266 1 199 . 1 1 60 60 TYR CA C 13 55.839 0.3 . . . . . . . 56 TYR CA . 27266 1 200 . 1 1 60 60 TYR CB C 13 40.525 0.3 . . . . . . . 56 TYR CB . 27266 1 201 . 1 1 60 60 TYR N N 15 121.839 0.3 . . . . . . . 56 TYR N . 27266 1 202 . 1 1 61 61 LEU H H 1 8.706 0.02 . . . . . . . 57 LEU H . 27266 1 203 . 1 1 61 61 LEU CA C 13 54.065 0.3 . . . . . . . 57 LEU CA . 27266 1 204 . 1 1 61 61 LEU CB C 13 42.002 0.3 . . . . . . . 57 LEU CB . 27266 1 205 . 1 1 61 61 LEU N N 15 124.732 0.3 . . . . . . . 57 LEU N . 27266 1 206 . 1 1 67 67 LEU H H 1 5.67 0.02 . . . . . . . 63 LEU H . 27266 1 207 . 1 1 67 67 LEU CA C 13 53.531 0.3 . . . . . . . 63 LEU CA . 27266 1 208 . 1 1 67 67 LEU CB C 13 44.097 0.3 . . . . . . . 63 LEU CB . 27266 1 209 . 1 1 67 67 LEU N N 15 122.131 0.3 . . . . . . . 63 LEU N . 27266 1 210 . 1 1 68 68 PHE H H 1 8.662 0.02 . . . . . . . 64 PHE H . 27266 1 211 . 1 1 68 68 PHE CA C 13 55.961 0.3 . . . . . . . 64 PHE CA . 27266 1 212 . 1 1 68 68 PHE CB C 13 41.482 0.3 . . . . . . . 64 PHE CB . 27266 1 213 . 1 1 68 68 PHE N N 15 125.313 0.3 . . . . . . . 64 PHE N . 27266 1 214 . 1 1 69 69 LYS H H 1 9.445 0.02 . . . . . . . 65 LYS H . 27266 1 215 . 1 1 69 69 LYS C C 13 173.896 0.3 . . . . . . . 65 LYS C . 27266 1 216 . 1 1 69 69 LYS CA C 13 53.69 0.3 . . . . . . . 65 LYS CA . 27266 1 217 . 1 1 69 69 LYS CB C 13 35.66 0.3 . . . . . . . 65 LYS CB . 27266 1 218 . 1 1 69 69 LYS N N 15 124.189 0.3 . . . . . . . 65 LYS N . 27266 1 219 . 1 1 70 70 GLY H H 1 6.095 0.02 . . . . . . . 66 GLY H . 27266 1 220 . 1 1 70 70 GLY C C 13 171.188 0.3 . . . . . . . 66 GLY C . 27266 1 221 . 1 1 70 70 GLY CA C 13 42.759 0.3 . . . . . . . 66 GLY CA . 27266 1 222 . 1 1 70 70 GLY N N 15 109.811 0.3 . . . . . . . 66 GLY N . 27266 1 223 . 1 1 71 71 GLN H H 1 8.167 0.02 . . . . . . . 67 GLN H . 27266 1 224 . 1 1 71 71 GLN C C 13 175.362 0.3 . . . . . . . 67 GLN C . 27266 1 225 . 1 1 71 71 GLN CA C 13 54.566 0.3 . . . . . . . 67 GLN CA . 27266 1 226 . 1 1 71 71 GLN CB C 13 27.74 0.3 . . . . . . . 67 GLN CB . 27266 1 227 . 1 1 71 71 GLN N N 15 119.751 0.3 . . . . . . . 67 GLN N . 27266 1 228 . 1 1 72 72 GLY H H 1 7.78 0.02 . . . . . . . 68 GLY H . 27266 1 229 . 1 1 72 72 GLY C C 13 173.171 0.3 . . . . . . . 68 GLY C . 27266 1 230 . 1 1 72 72 GLY CA C 13 43.938 0.3 . . . . . . . 68 GLY CA . 27266 1 231 . 1 1 72 72 GLY N N 15 111.127 0.3 . . . . . . . 68 GLY N . 27266 1 232 . 1 1 78 78 VAL H H 1 7.57 0.02 . . . . . . . 74 VAL H . 27266 1 233 . 1 1 78 78 VAL C C 13 173.85 0.3 . . . . . . . 74 VAL C . 27266 1 234 . 1 1 78 78 VAL CA C 13 61.6 0.3 . . . . . . . 74 VAL CA . 27266 1 235 . 1 1 78 78 VAL CB C 13 32.413 0.3 . . . . . . . 74 VAL CB . 27266 1 236 . 1 1 78 78 VAL N N 15 126.614 0.3 . . . . . . . 74 VAL N . 27266 1 237 . 1 1 79 79 LEU H H 1 7.739 0.02 . . . . . . . 75 LEU H . 27266 1 238 . 1 1 79 79 LEU C C 13 175.762 0.3 . . . . . . . 75 LEU C . 27266 1 239 . 1 1 79 79 LEU CA C 13 52.81 0.3 . . . . . . . 75 LEU CA . 27266 1 240 . 1 1 79 79 LEU CB C 13 42.747 0.3 . . . . . . . 75 LEU CB . 27266 1 241 . 1 1 79 79 LEU N N 15 126.459 0.3 . . . . . . . 75 LEU N . 27266 1 242 . 1 1 80 80 LEU H H 1 8.546 0.02 . . . . . . . 76 LEU H . 27266 1 243 . 1 1 80 80 LEU C C 13 174.985 0.3 . . . . . . . 76 LEU C . 27266 1 244 . 1 1 80 80 LEU CA C 13 52.048 0.3 . . . . . . . 76 LEU CA . 27266 1 245 . 1 1 80 80 LEU CB C 13 41.17 0.3 . . . . . . . 76 LEU CB . 27266 1 246 . 1 1 80 80 LEU N N 15 125.497 0.3 . . . . . . . 76 LEU N . 27266 1 247 . 1 1 81 81 THR H H 1 8.485 0.02 . . . . . . . 77 THR H . 27266 1 248 . 1 1 81 81 THR C C 13 171.999 0.3 . . . . . . . 77 THR C . 27266 1 249 . 1 1 81 81 THR CA C 13 59.314 0.3 . . . . . . . 77 THR CA . 27266 1 250 . 1 1 81 81 THR CB C 13 70.495 0.3 . . . . . . . 77 THR CB . 27266 1 251 . 1 1 81 81 THR N N 15 113.314 0.3 . . . . . . . 77 THR N . 27266 1 252 . 1 1 82 82 HIS H H 1 7.943 0.02 . . . . . . . 78 HIS H . 27266 1 253 . 1 1 82 82 HIS C C 13 174.508 0.3 . . . . . . . 78 HIS C . 27266 1 254 . 1 1 82 82 HIS CA C 13 53.072 0.3 . . . . . . . 78 HIS CA . 27266 1 255 . 1 1 82 82 HIS CB C 13 35.627 0.3 . . . . . . . 78 HIS CB . 27266 1 256 . 1 1 82 82 HIS N N 15 123.174 0.3 . . . . . . . 78 HIS N . 27266 1 257 . 1 1 83 83 THR H H 1 8.518 0.02 . . . . . . . 79 THR H . 27266 1 258 . 1 1 83 83 THR C C 13 173.669 0.3 . . . . . . . 79 THR C . 27266 1 259 . 1 1 83 83 THR CA C 13 60.42 0.3 . . . . . . . 79 THR CA . 27266 1 260 . 1 1 83 83 THR CB C 13 72.675 0.3 . . . . . . . 79 THR CB . 27266 1 261 . 1 1 83 83 THR N N 15 121.314 0.3 . . . . . . . 79 THR N . 27266 1 262 . 1 1 84 84 ILE H H 1 9.057 0.02 . . . . . . . 80 ILE H . 27266 1 263 . 1 1 84 84 ILE CA C 13 58.812 0.3 . . . . . . . 80 ILE CA . 27266 1 264 . 1 1 84 84 ILE CB C 13 37.832 0.3 . . . . . . . 80 ILE CB . 27266 1 265 . 1 1 84 84 ILE N N 15 126.693 0.3 . . . . . . . 80 ILE N . 27266 1 266 . 1 1 85 85 SER H H 1 8.992 0.02 . . . . . . . 81 SER H . 27266 1 267 . 1 1 85 85 SER C C 13 171.256 0.3 . . . . . . . 81 SER C . 27266 1 268 . 1 1 85 85 SER CA C 13 56.274 0.3 . . . . . . . 81 SER CA . 27266 1 269 . 1 1 85 85 SER CB C 13 65.424 0.3 . . . . . . . 81 SER CB . 27266 1 270 . 1 1 85 85 SER N N 15 123.579 0.3 . . . . . . . 81 SER N . 27266 1 271 . 1 1 86 86 ARG H H 1 8.867 0.02 . . . . . . . 82 ARG H . 27266 1 272 . 1 1 86 86 ARG C C 13 175.02 0.3 . . . . . . . 82 ARG C . 27266 1 273 . 1 1 86 86 ARG CA C 13 53.142 0.3 . . . . . . . 82 ARG CA . 27266 1 274 . 1 1 86 86 ARG CB C 13 33.34 0.3 . . . . . . . 82 ARG CB . 27266 1 275 . 1 1 86 86 ARG N N 15 122.185 0.3 . . . . . . . 82 ARG N . 27266 1 276 . 1 1 87 87 ILE H H 1 9.371 0.02 . . . . . . . 83 ILE H . 27266 1 277 . 1 1 87 87 ILE C C 13 175.504 0.3 . . . . . . . 83 ILE C . 27266 1 278 . 1 1 87 87 ILE CA C 13 60.471 0.3 . . . . . . . 83 ILE CA . 27266 1 279 . 1 1 87 87 ILE CB C 13 38.032 0.3 . . . . . . . 83 ILE CB . 27266 1 280 . 1 1 87 87 ILE N N 15 129.965 0.3 . . . . . . . 83 ILE N . 27266 1 281 . 1 1 88 88 ALA H H 1 8.318 0.02 . . . . . . . 84 ALA H . 27266 1 282 . 1 1 88 88 ALA C C 13 178.329 0.3 . . . . . . . 84 ALA C . 27266 1 283 . 1 1 88 88 ALA CA C 13 50.676 0.3 . . . . . . . 84 ALA CA . 27266 1 284 . 1 1 88 88 ALA CB C 13 18.514 0.3 . . . . . . . 84 ALA CB . 27266 1 285 . 1 1 88 88 ALA N N 15 132.63 0.3 . . . . . . . 84 ALA N . 27266 1 286 . 1 1 89 89 VAL H H 1 8.613 0.02 . . . . . . . 85 VAL H . 27266 1 287 . 1 1 89 89 VAL C C 13 177.639 0.3 . . . . . . . 85 VAL C . 27266 1 288 . 1 1 89 89 VAL CA C 13 64.52 0.3 . . . . . . . 85 VAL CA . 27266 1 289 . 1 1 89 89 VAL CB C 13 30.587 0.3 . . . . . . . 85 VAL CB . 27266 1 290 . 1 1 89 89 VAL N N 15 123.557 0.3 . . . . . . . 85 VAL N . 27266 1 291 . 1 1 90 90 SER H H 1 8.351 0.02 . . . . . . . 86 SER H . 27266 1 292 . 1 1 90 90 SER C C 13 174.614 0.3 . . . . . . . 86 SER C . 27266 1 293 . 1 1 90 90 SER CA C 13 59.376 0.3 . . . . . . . 86 SER CA . 27266 1 294 . 1 1 90 90 SER CB C 13 62.278 0.3 . . . . . . . 86 SER CB . 27266 1 295 . 1 1 90 90 SER N N 15 115.26 0.3 . . . . . . . 86 SER N . 27266 1 296 . 1 1 91 91 TYR H H 1 7.405 0.02 . . . . . . . 87 TYR H . 27266 1 297 . 1 1 91 91 TYR C C 13 175.213 0.3 . . . . . . . 87 TYR C . 27266 1 298 . 1 1 91 91 TYR CA C 13 57.282 0.3 . . . . . . . 87 TYR CA . 27266 1 299 . 1 1 91 91 TYR CB C 13 38.305 0.3 . . . . . . . 87 TYR CB . 27266 1 300 . 1 1 91 91 TYR N N 15 120.016 0.3 . . . . . . . 87 TYR N . 27266 1 301 . 1 1 92 92 GLN H H 1 8.367 0.02 . . . . . . . 88 GLN H . 27266 1 302 . 1 1 92 92 GLN C C 13 175.302 0.3 . . . . . . . 88 GLN C . 27266 1 303 . 1 1 92 92 GLN CA C 13 56.333 0.3 . . . . . . . 88 GLN CA . 27266 1 304 . 1 1 92 92 GLN CB C 13 26.204 0.3 . . . . . . . 88 GLN CB . 27266 1 305 . 1 1 92 92 GLN N N 15 118.973 0.3 . . . . . . . 88 GLN N . 27266 1 306 . 1 1 93 93 THR H H 1 7.332 0.02 . . . . . . . 89 THR H . 27266 1 307 . 1 1 93 93 THR C C 13 172.637 0.3 . . . . . . . 89 THR C . 27266 1 308 . 1 1 93 93 THR CA C 13 60.263 0.3 . . . . . . . 89 THR CA . 27266 1 309 . 1 1 93 93 THR CB C 13 70.389 0.3 . . . . . . . 89 THR CB . 27266 1 310 . 1 1 93 93 THR N N 15 113.528 0.3 . . . . . . . 89 THR N . 27266 1 311 . 1 1 94 94 LYS H H 1 8.346 0.02 . . . . . . . 90 LYS H . 27266 1 312 . 1 1 94 94 LYS C C 13 175.707 0.3 . . . . . . . 90 LYS C . 27266 1 313 . 1 1 94 94 LYS CA C 13 55.715 0.3 . . . . . . . 90 LYS CA . 27266 1 314 . 1 1 94 94 LYS CB C 13 33.157 0.3 . . . . . . . 90 LYS CB . 27266 1 315 . 1 1 94 94 LYS N N 15 126.003 0.3 . . . . . . . 90 LYS N . 27266 1 316 . 1 1 95 95 VAL H H 1 8.561 0.02 . . . . . . . 91 VAL H . 27266 1 317 . 1 1 95 95 VAL C C 13 174.914 0.3 . . . . . . . 91 VAL C . 27266 1 318 . 1 1 95 95 VAL CA C 13 59.779 0.3 . . . . . . . 91 VAL CA . 27266 1 319 . 1 1 95 95 VAL CB C 13 34.033 0.3 . . . . . . . 91 VAL CB . 27266 1 320 . 1 1 95 95 VAL N N 15 125.072 0.3 . . . . . . . 91 VAL N . 27266 1 321 . 1 1 96 96 ASN H H 1 8.845 0.02 . . . . . . . 92 ASN H . 27266 1 322 . 1 1 96 96 ASN C C 13 174.258 0.3 . . . . . . . 92 ASN C . 27266 1 323 . 1 1 96 96 ASN CA C 13 53.048 0.3 . . . . . . . 92 ASN CA . 27266 1 324 . 1 1 96 96 ASN CB C 13 36.76 0.3 . . . . . . . 92 ASN CB . 27266 1 325 . 1 1 96 96 ASN N N 15 126.034 0.3 . . . . . . . 92 ASN N . 27266 1 326 . 1 1 97 97 LEU H H 1 8.92 0.02 . . . . . . . 93 LEU H . 27266 1 327 . 1 1 97 97 LEU C C 13 175.282 0.3 . . . . . . . 93 LEU C . 27266 1 328 . 1 1 97 97 LEU CA C 13 55.429 0.3 . . . . . . . 93 LEU CA . 27266 1 329 . 1 1 97 97 LEU CB C 13 41.07 0.3 . . . . . . . 93 LEU CB . 27266 1 330 . 1 1 97 97 LEU N N 15 124.329 0.3 . . . . . . . 93 LEU N . 27266 1 331 . 1 1 98 98 LEU H H 1 7.145 0.02 . . . . . . . 94 LEU H . 27266 1 332 . 1 1 98 98 LEU C C 13 175.362 0.3 . . . . . . . 94 LEU C . 27266 1 333 . 1 1 98 98 LEU CA C 13 52.459 0.3 . . . . . . . 94 LEU CA . 27266 1 334 . 1 1 98 98 LEU CB C 13 47.057 0.3 . . . . . . . 94 LEU CB . 27266 1 335 . 1 1 98 98 LEU N N 15 116.488 0.3 . . . . . . . 94 LEU N . 27266 1 336 . 1 1 99 99 SER H H 1 8.544 0.02 . . . . . . . 95 SER H . 27266 1 337 . 1 1 99 99 SER C C 13 172.119 0.3 . . . . . . . 95 SER C . 27266 1 338 . 1 1 99 99 SER CA C 13 56.862 0.3 . . . . . . . 95 SER CA . 27266 1 339 . 1 1 99 99 SER CB C 13 64.654 0.3 . . . . . . . 95 SER CB . 27266 1 340 . 1 1 99 99 SER N N 15 117.441 0.3 . . . . . . . 95 SER N . 27266 1 341 . 1 1 100 100 ALA H H 1 8.796 0.02 . . . . . . . 96 ALA H . 27266 1 342 . 1 1 100 100 ALA C C 13 174.204 0.3 . . . . . . . 96 ALA C . 27266 1 343 . 1 1 100 100 ALA CA C 13 51.492 0.3 . . . . . . . 96 ALA CA . 27266 1 344 . 1 1 100 100 ALA CB C 13 22.612 0.3 . . . . . . . 96 ALA CB . 27266 1 345 . 1 1 100 100 ALA N N 15 123.075 0.3 . . . . . . . 96 ALA N . 27266 1 346 . 1 1 102 102 LYS H H 1 8.877 0.02 . . . . . . . 98 LYS H . 27266 1 347 . 1 1 102 102 LYS CA C 13 53.814 0.3 . . . . . . . 98 LYS CA . 27266 1 348 . 1 1 102 102 LYS CB C 13 38.271 0.3 . . . . . . . 98 LYS CB . 27266 1 349 . 1 1 102 102 LYS N N 15 122.01 0.3 . . . . . . . 98 LYS N . 27266 1 350 . 1 1 103 103 SER H H 1 8.778 0.02 . . . . . . . 99 SER H . 27266 1 351 . 1 1 103 103 SER CA C 13 52.322 0.3 . . . . . . . 99 SER CA . 27266 1 352 . 1 1 103 103 SER CB C 13 63.952 0.3 . . . . . . . 99 SER CB . 27266 1 353 . 1 1 103 103 SER N N 15 116.76 0.3 . . . . . . . 99 SER N . 27266 1 354 . 1 1 105 105 CYS H H 1 8.268 0.02 . . . . . . . 101 CYS H . 27266 1 355 . 1 1 105 105 CYS C C 13 173.807 0.3 . . . . . . . 101 CYS C . 27266 1 356 . 1 1 105 105 CYS CA C 13 55.236 0.3 . . . . . . . 101 CYS CA . 27266 1 357 . 1 1 105 105 CYS CB C 13 44.936 0.3 . . . . . . . 101 CYS CB . 27266 1 358 . 1 1 105 105 CYS N N 15 117.395 0.3 . . . . . . . 101 CYS N . 27266 1 359 . 1 1 107 107 ARG H H 1 7.748 0.02 . . . . . . . 103 ARG H . 27266 1 360 . 1 1 107 107 ARG C C 13 174.911 0.3 . . . . . . . 103 ARG C . 27266 1 361 . 1 1 107 107 ARG CA C 13 54.712 0.3 . . . . . . . 103 ARG CA . 27266 1 362 . 1 1 107 107 ARG CB C 13 31.074 0.3 . . . . . . . 103 ARG CB . 27266 1 363 . 1 1 107 107 ARG N N 15 119.043 0.3 . . . . . . . 103 ARG N . 27266 1 364 . 1 1 108 108 GLU H H 1 8.683 0.02 . . . . . . . 104 GLU H . 27266 1 365 . 1 1 108 108 GLU C C 13 176.469 0.3 . . . . . . . 104 GLU C . 27266 1 366 . 1 1 108 108 GLU CA C 13 55.695 0.3 . . . . . . . 104 GLU CA . 27266 1 367 . 1 1 108 108 GLU CB C 13 29.424 0.3 . . . . . . . 104 GLU CB . 27266 1 368 . 1 1 108 108 GLU N N 15 123.763 0.3 . . . . . . . 104 GLU N . 27266 1 369 . 1 1 111 111 GLU H H 1 8.466 0.02 . . . . . . . 107 GLU H . 27266 1 370 . 1 1 111 111 GLU C C 13 177.674 0.3 . . . . . . . 107 GLU C . 27266 1 371 . 1 1 111 111 GLU CA C 13 57.177 0.3 . . . . . . . 107 GLU CA . 27266 1 372 . 1 1 111 111 GLU CB C 13 28.911 0.3 . . . . . . . 107 GLU CB . 27266 1 373 . 1 1 111 111 GLU N N 15 122.502 0.3 . . . . . . . 107 GLU N . 27266 1 374 . 1 1 112 112 GLY H H 1 8.599 0.02 . . . . . . . 108 GLY H . 27266 1 375 . 1 1 112 112 GLY C C 13 174.034 0.3 . . . . . . . 108 GLY C . 27266 1 376 . 1 1 112 112 GLY CA C 13 44.797 0.3 . . . . . . . 108 GLY CA . 27266 1 377 . 1 1 112 112 GLY N N 15 113.019 0.3 . . . . . . . 108 GLY N . 27266 1 378 . 1 1 113 113 ALA H H 1 7.869 0.02 . . . . . . . 109 ALA H . 27266 1 379 . 1 1 113 113 ALA C C 13 177.38 0.3 . . . . . . . 109 ALA C . 27266 1 380 . 1 1 113 113 ALA CA C 13 51.131 0.3 . . . . . . . 109 ALA CA . 27266 1 381 . 1 1 113 113 ALA CB C 13 18.995 0.3 . . . . . . . 109 ALA CB . 27266 1 382 . 1 1 113 113 ALA N N 15 124.068 0.3 . . . . . . . 109 ALA N . 27266 1 383 . 1 1 114 114 GLU H H 1 8.339 0.02 . . . . . . . 110 GLU H . 27266 1 384 . 1 1 114 114 GLU C C 13 175.96 0.3 . . . . . . . 110 GLU C . 27266 1 385 . 1 1 114 114 GLU CA C 13 55.736 0.3 . . . . . . . 110 GLU CA . 27266 1 386 . 1 1 114 114 GLU CB C 13 29.226 0.3 . . . . . . . 110 GLU CB . 27266 1 387 . 1 1 114 114 GLU N N 15 120.543 0.3 . . . . . . . 110 GLU N . 27266 1 388 . 1 1 115 115 ALA H H 1 8.326 0.02 . . . . . . . 111 ALA H . 27266 1 389 . 1 1 115 115 ALA C C 13 176.621 0.3 . . . . . . . 111 ALA C . 27266 1 390 . 1 1 115 115 ALA CA C 13 51.105 0.3 . . . . . . . 111 ALA CA . 27266 1 391 . 1 1 115 115 ALA CB C 13 17.81 0.3 . . . . . . . 111 ALA CB . 27266 1 392 . 1 1 115 115 ALA N N 15 128.039 0.3 . . . . . . . 111 ALA N . 27266 1 393 . 1 1 116 116 LYS H H 1 8.178 0.02 . . . . . . . 112 LYS H . 27266 1 394 . 1 1 116 116 LYS C C 13 174.5 0.3 . . . . . . . 112 LYS C . 27266 1 395 . 1 1 116 116 LYS CA C 13 52.833 0.3 . . . . . . . 112 LYS CA . 27266 1 396 . 1 1 116 116 LYS CB C 13 31.231 0.3 . . . . . . . 112 LYS CB . 27266 1 397 . 1 1 116 116 LYS N N 15 123.804 0.3 . . . . . . . 112 LYS N . 27266 1 398 . 1 1 118 118 TRP H H 1 8.072 0.02 . . . . . . . 114 TRP H . 27266 1 399 . 1 1 118 118 TRP C C 13 174.12 0.3 . . . . . . . 114 TRP C . 27266 1 400 . 1 1 118 118 TRP CA C 13 53.098 0.3 . . . . . . . 114 TRP CA . 27266 1 401 . 1 1 118 118 TRP CB C 13 31.404 0.3 . . . . . . . 114 TRP CB . 27266 1 402 . 1 1 118 118 TRP N N 15 120.114 0.3 . . . . . . . 114 TRP N . 27266 1 403 . 1 1 119 119 TYR H H 1 8.393 0.02 . . . . . . . 115 TYR H . 27266 1 404 . 1 1 119 119 TYR C C 13 176.811 0.3 . . . . . . . 115 TYR C . 27266 1 405 . 1 1 119 119 TYR CA C 13 56.425 0.3 . . . . . . . 115 TYR CA . 27266 1 406 . 1 1 119 119 TYR CB C 13 43.218 0.3 . . . . . . . 115 TYR CB . 27266 1 407 . 1 1 119 119 TYR N N 15 117.354 0.3 . . . . . . . 115 TYR N . 27266 1 408 . 1 1 120 120 GLU H H 1 9.51 0.02 . . . . . . . 116 GLU H . 27266 1 409 . 1 1 120 120 GLU C C 13 174.97 0.3 . . . . . . . 116 GLU C . 27266 1 410 . 1 1 120 120 GLU CA C 13 51.777 0.3 . . . . . . . 116 GLU CA . 27266 1 411 . 1 1 120 120 GLU CB C 13 33.427 0.3 . . . . . . . 116 GLU CB . 27266 1 412 . 1 1 120 120 GLU N N 15 118.958 0.3 . . . . . . . 116 GLU N . 27266 1 413 . 1 1 122 122 ILE H H 1 8.85 0.02 . . . . . . . 118 ILE H . 27266 1 414 . 1 1 122 122 ILE C C 13 172.64 0.3 . . . . . . . 118 ILE C . 27266 1 415 . 1 1 122 122 ILE CA C 13 62.434 0.3 . . . . . . . 118 ILE CA . 27266 1 416 . 1 1 122 122 ILE CB C 13 40.525 0.3 . . . . . . . 118 ILE CB . 27266 1 417 . 1 1 122 122 ILE N N 15 122.288 0.3 . . . . . . . 118 ILE N . 27266 1 418 . 1 1 123 123 TYR H H 1 8.296 0.02 . . . . . . . 119 TYR H . 27266 1 419 . 1 1 123 123 TYR C C 13 172.952 0.3 . . . . . . . 119 TYR C . 27266 1 420 . 1 1 123 123 TYR CA C 13 57.216 0.3 . . . . . . . 119 TYR CA . 27266 1 421 . 1 1 123 123 TYR CB C 13 41.874 0.3 . . . . . . . 119 TYR CB . 27266 1 422 . 1 1 123 123 TYR N N 15 129.422 0.3 . . . . . . . 119 TYR N . 27266 1 423 . 1 1 124 124 LEU H H 1 7.961 0.02 . . . . . . . 120 LEU H . 27266 1 424 . 1 1 124 124 LEU CA C 13 52.401 0.3 . . . . . . . 120 LEU CA . 27266 1 425 . 1 1 124 124 LEU CB C 13 45.394 0.3 . . . . . . . 120 LEU CB . 27266 1 426 . 1 1 124 124 LEU N N 15 125.251 0.3 . . . . . . . 120 LEU N . 27266 1 427 . 1 1 125 125 GLY H H 1 7.099 0.02 . . . . . . . 121 GLY H . 27266 1 428 . 1 1 125 125 GLY CA C 13 46.151 0.3 . . . . . . . 121 GLY CA . 27266 1 429 . 1 1 125 125 GLY N N 15 105.33 0.3 . . . . . . . 121 GLY N . 27266 1 430 . 1 1 126 126 GLY H H 1 8.736 0.02 . . . . . . . 122 GLY H . 27266 1 431 . 1 1 126 126 GLY C C 13 181.142 0.3 . . . . . . . 122 GLY C . 27266 1 432 . 1 1 126 126 GLY CA C 13 45.927 0.3 . . . . . . . 122 GLY CA . 27266 1 433 . 1 1 126 126 GLY N N 15 108.791 0.3 . . . . . . . 122 GLY N . 27266 1 434 . 1 1 128 128 PHE H H 1 8.527 0.02 . . . . . . . 124 PHE H . 27266 1 435 . 1 1 128 128 PHE CA C 13 55.529 0.3 . . . . . . . 124 PHE CA . 27266 1 436 . 1 1 128 128 PHE CB C 13 42.578 0.3 . . . . . . . 124 PHE CB . 27266 1 437 . 1 1 128 128 PHE N N 15 119.554 0.3 . . . . . . . 124 PHE N . 27266 1 438 . 1 1 129 129 GLN H H 1 9.054 0.02 . . . . . . . 125 GLN H . 27266 1 439 . 1 1 129 129 GLN C C 13 175.103 0.3 . . . . . . . 125 GLN C . 27266 1 440 . 1 1 129 129 GLN CA C 13 54.972 0.3 . . . . . . . 125 GLN CA . 27266 1 441 . 1 1 129 129 GLN CB C 13 27.664 0.3 . . . . . . . 125 GLN CB . 27266 1 442 . 1 1 129 129 GLN N N 15 123.876 0.3 . . . . . . . 125 GLN N . 27266 1 443 . 1 1 130 130 LEU H H 1 8.99 0.02 . . . . . . . 126 LEU H . 27266 1 444 . 1 1 130 130 LEU C C 13 175.725 0.3 . . . . . . . 126 LEU C . 27266 1 445 . 1 1 130 130 LEU CA C 13 52.29 0.3 . . . . . . . 126 LEU CA . 27266 1 446 . 1 1 130 130 LEU CB C 13 43.758 0.3 . . . . . . . 126 LEU CB . 27266 1 447 . 1 1 130 130 LEU N N 15 128.505 0.3 . . . . . . . 126 LEU N . 27266 1 448 . 1 1 131 131 GLU H H 1 8.648 0.02 . . . . . . . 127 GLU H . 27266 1 449 . 1 1 131 131 GLU C C 13 175.405 0.3 . . . . . . . 127 GLU C . 27266 1 450 . 1 1 131 131 GLU CA C 13 54.015 0.3 . . . . . . . 127 GLU CA . 27266 1 451 . 1 1 131 131 GLU CB C 13 30.951 0.3 . . . . . . . 127 GLU CB . 27266 1 452 . 1 1 131 131 GLU N N 15 121.034 0.3 . . . . . . . 127 GLU N . 27266 1 453 . 1 1 132 132 LYS H H 1 8.226 0.02 . . . . . . . 128 LYS H . 27266 1 454 . 1 1 132 132 LYS C C 13 177.363 0.3 . . . . . . . 128 LYS C . 27266 1 455 . 1 1 132 132 LYS CA C 13 58.101 0.3 . . . . . . . 128 LYS CA . 27266 1 456 . 1 1 132 132 LYS CB C 13 31.319 0.3 . . . . . . . 128 LYS CB . 27266 1 457 . 1 1 132 132 LYS N N 15 120.549 0.3 . . . . . . . 128 LYS N . 27266 1 458 . 1 1 133 133 GLY H H 1 8.552 0.02 . . . . . . . 129 GLY H . 27266 1 459 . 1 1 133 133 GLY C C 13 174.429 0.3 . . . . . . . 129 GLY C . 27266 1 460 . 1 1 133 133 GLY CA C 13 44.52 0.3 . . . . . . . 129 GLY CA . 27266 1 461 . 1 1 133 133 GLY N N 15 116.152 0.3 . . . . . . . 129 GLY N . 27266 1 462 . 1 1 134 134 ASP H H 1 7.99 0.02 . . . . . . . 130 ASP H . 27266 1 463 . 1 1 134 134 ASP C C 13 174.551 0.3 . . . . . . . 130 ASP C . 27266 1 464 . 1 1 134 134 ASP CA C 13 55.377 0.3 . . . . . . . 130 ASP CA . 27266 1 465 . 1 1 134 134 ASP CB C 13 40.984 0.3 . . . . . . . 130 ASP CB . 27266 1 466 . 1 1 134 134 ASP N N 15 123.145 0.3 . . . . . . . 130 ASP N . 27266 1 467 . 1 1 135 135 ARG H H 1 8.127 0.02 . . . . . . . 131 ARG H . 27266 1 468 . 1 1 135 135 ARG C C 13 175.862 0.3 . . . . . . . 131 ARG C . 27266 1 469 . 1 1 135 135 ARG CA C 13 53.098 0.3 . . . . . . . 131 ARG CA . 27266 1 470 . 1 1 135 135 ARG CB C 13 32.4 0.3 . . . . . . . 131 ARG CB . 27266 1 471 . 1 1 135 135 ARG N N 15 117.157 0.3 . . . . . . . 131 ARG N . 27266 1 472 . 1 1 136 136 LEU H H 1 9.351 0.02 . . . . . . . 132 LEU H . 27266 1 473 . 1 1 136 136 LEU C C 13 175.729 0.3 . . . . . . . 132 LEU C . 27266 1 474 . 1 1 136 136 LEU CA C 13 51.855 0.3 . . . . . . . 132 LEU CA . 27266 1 475 . 1 1 136 136 LEU CB C 13 44.749 0.3 . . . . . . . 132 LEU CB . 27266 1 476 . 1 1 136 136 LEU N N 15 123.192 0.3 . . . . . . . 132 LEU N . 27266 1 477 . 1 1 137 137 SER H H 1 8.55 0.02 . . . . . . . 133 SER H . 27266 1 478 . 1 1 137 137 SER C C 13 172.169 0.3 . . . . . . . 133 SER C . 27266 1 479 . 1 1 137 137 SER CA C 13 55.03 0.3 . . . . . . . 133 SER CA . 27266 1 480 . 1 1 137 137 SER CB C 13 65.751 0.3 . . . . . . . 133 SER CB . 27266 1 481 . 1 1 137 137 SER N N 15 116.423 0.3 . . . . . . . 133 SER N . 27266 1 482 . 1 1 138 138 ALA H H 1 8.49 0.02 . . . . . . . 134 ALA H . 27266 1 483 . 1 1 138 138 ALA C C 13 175.718 0.3 . . . . . . . 134 ALA C . 27266 1 484 . 1 1 138 138 ALA CA C 13 50.388 0.3 . . . . . . . 134 ALA CA . 27266 1 485 . 1 1 138 138 ALA CB C 13 17.301 0.3 . . . . . . . 134 ALA CB . 27266 1 486 . 1 1 138 138 ALA N N 15 129.604 0.3 . . . . . . . 134 ALA N . 27266 1 487 . 1 1 139 139 GLU H H 1 8.785 0.02 . . . . . . . 135 GLU H . 27266 1 488 . 1 1 139 139 GLU C C 13 175.293 0.3 . . . . . . . 135 GLU C . 27266 1 489 . 1 1 139 139 GLU CA C 13 54.455 0.3 . . . . . . . 135 GLU CA . 27266 1 490 . 1 1 139 139 GLU CB C 13 33.653 0.3 . . . . . . . 135 GLU CB . 27266 1 491 . 1 1 139 139 GLU N N 15 121.397 0.3 . . . . . . . 135 GLU N . 27266 1 492 . 1 1 140 140 ILE H H 1 8.288 0.02 . . . . . . . 136 ILE H . 27266 1 493 . 1 1 140 140 ILE C C 13 175.811 0.3 . . . . . . . 136 ILE C . 27266 1 494 . 1 1 140 140 ILE CA C 13 57.797 0.3 . . . . . . . 136 ILE CA . 27266 1 495 . 1 1 140 140 ILE CB C 13 40.348 0.3 . . . . . . . 136 ILE CB . 27266 1 496 . 1 1 140 140 ILE N N 15 116.285 0.3 . . . . . . . 136 ILE N . 27266 1 497 . 1 1 141 141 ASN H H 1 8.371 0.02 . . . . . . . 137 ASN H . 27266 1 498 . 1 1 141 141 ASN C C 13 176.777 0.3 . . . . . . . 137 ASN C . 27266 1 499 . 1 1 141 141 ASN CA C 13 53.952 0.3 . . . . . . . 137 ASN CA . 27266 1 500 . 1 1 141 141 ASN CB C 13 37.256 0.3 . . . . . . . 137 ASN CB . 27266 1 501 . 1 1 141 141 ASN N N 15 118.507 0.3 . . . . . . . 137 ASN N . 27266 1 502 . 1 1 142 142 ARG H H 1 6.556 0.02 . . . . . . . 138 ARG H . 27266 1 503 . 1 1 142 142 ARG C C 13 173.689 0.3 . . . . . . . 138 ARG C . 27266 1 504 . 1 1 142 142 ARG CA C 13 50.008 0.3 . . . . . . . 138 ARG CA . 27266 1 505 . 1 1 142 142 ARG CB C 13 28.99 0.3 . . . . . . . 138 ARG CB . 27266 1 506 . 1 1 142 142 ARG N N 15 118.909 0.3 . . . . . . . 138 ARG N . 27266 1 507 . 1 1 144 144 ASP H H 1 9.433 0.02 . . . . . . . 140 ASP H . 27266 1 508 . 1 1 144 144 ASP C C 13 176.57 0.3 . . . . . . . 140 ASP C . 27266 1 509 . 1 1 144 144 ASP CA C 13 54.266 0.3 . . . . . . . 140 ASP CA . 27266 1 510 . 1 1 144 144 ASP CB C 13 37.055 0.3 . . . . . . . 140 ASP CB . 27266 1 511 . 1 1 144 144 ASP N N 15 115.601 0.3 . . . . . . . 140 ASP N . 27266 1 512 . 1 1 145 145 TYR H H 1 7.607 0.02 . . . . . . . 141 TYR H . 27266 1 513 . 1 1 145 145 TYR C C 13 175.155 0.3 . . . . . . . 141 TYR C . 27266 1 514 . 1 1 145 145 TYR CA C 13 55.952 0.3 . . . . . . . 141 TYR CA . 27266 1 515 . 1 1 145 145 TYR CB C 13 39.087 0.3 . . . . . . . 141 TYR CB . 27266 1 516 . 1 1 145 145 TYR N N 15 117.716 0.3 . . . . . . . 141 TYR N . 27266 1 517 . 1 1 146 146 LEU H H 1 7.28 0.02 . . . . . . . 142 LEU H . 27266 1 518 . 1 1 146 146 LEU C C 13 176.259 0.3 . . . . . . . 142 LEU C . 27266 1 519 . 1 1 146 146 LEU CA C 13 55.378 0.3 . . . . . . . 142 LEU CA . 27266 1 520 . 1 1 146 146 LEU CB C 13 42.547 0.3 . . . . . . . 142 LEU CB . 27266 1 521 . 1 1 146 146 LEU N N 15 122.567 0.3 . . . . . . . 142 LEU N . 27266 1 522 . 1 1 147 147 ASP H H 1 8.347 0.02 . . . . . . . 143 ASP H . 27266 1 523 . 1 1 147 147 ASP C C 13 174.728 0.3 . . . . . . . 143 ASP C . 27266 1 524 . 1 1 147 147 ASP CA C 13 52.904 0.3 . . . . . . . 143 ASP CA . 27266 1 525 . 1 1 147 147 ASP CB C 13 42.45 0.3 . . . . . . . 143 ASP CB . 27266 1 526 . 1 1 147 147 ASP N N 15 124.225 0.3 . . . . . . . 143 ASP N . 27266 1 527 . 1 1 148 148 PHE H H 1 7.885 0.02 . . . . . . . 144 PHE H . 27266 1 528 . 1 1 148 148 PHE C C 13 176.26 0.3 . . . . . . . 144 PHE C . 27266 1 529 . 1 1 148 148 PHE CA C 13 54.7 0.3 . . . . . . . 144 PHE CA . 27266 1 530 . 1 1 148 148 PHE CB C 13 37.679 0.3 . . . . . . . 144 PHE CB . 27266 1 531 . 1 1 148 148 PHE N N 15 121.417 0.3 . . . . . . . 144 PHE N . 27266 1 532 . 1 1 149 149 ALA H H 1 8.06 0.02 . . . . . . . 145 ALA H . 27266 1 533 . 1 1 149 149 ALA C C 13 178.175 0.3 . . . . . . . 145 ALA C . 27266 1 534 . 1 1 149 149 ALA CA C 13 54.49 0.3 . . . . . . . 145 ALA CA . 27266 1 535 . 1 1 149 149 ALA CB C 13 18.445 0.3 . . . . . . . 145 ALA CB . 27266 1 536 . 1 1 149 149 ALA N N 15 123.796 0.3 . . . . . . . 145 ALA N . 27266 1 537 . 1 1 150 150 GLU H H 1 7.374 0.02 . . . . . . . 146 GLU H . 27266 1 538 . 1 1 150 150 GLU C C 13 176.596 0.3 . . . . . . . 146 GLU C . 27266 1 539 . 1 1 150 150 GLU CA C 13 53.645 0.3 . . . . . . . 146 GLU CA . 27266 1 540 . 1 1 150 150 GLU CB C 13 30.372 0.3 . . . . . . . 146 GLU CB . 27266 1 541 . 1 1 150 150 GLU N N 15 115.677 0.3 . . . . . . . 146 GLU N . 27266 1 542 . 1 1 151 151 SER H H 1 8.598 0.02 . . . . . . . 147 SER H . 27266 1 543 . 1 1 151 151 SER C C 13 175.31 0.3 . . . . . . . 147 SER C . 27266 1 544 . 1 1 151 151 SER CA C 13 59.539 0.3 . . . . . . . 147 SER CA . 27266 1 545 . 1 1 151 151 SER CB C 13 63.11 0.3 . . . . . . . 147 SER CB . 27266 1 546 . 1 1 151 151 SER N N 15 118.915 0.3 . . . . . . . 147 SER N . 27266 1 547 . 1 1 152 152 GLY H H 1 8.713 0.02 . . . . . . . 148 GLY H . 27266 1 548 . 1 1 152 152 GLY C C 13 174.189 0.3 . . . . . . . 148 GLY C . 27266 1 549 . 1 1 152 152 GLY CA C 13 45.484 0.3 . . . . . . . 148 GLY CA . 27266 1 550 . 1 1 152 152 GLY N N 15 110.977 0.3 . . . . . . . 148 GLY N . 27266 1 551 . 1 1 153 153 GLN H H 1 7.754 0.02 . . . . . . . 149 GLN H . 27266 1 552 . 1 1 153 153 GLN C C 13 175.733 0.3 . . . . . . . 149 GLN C . 27266 1 553 . 1 1 153 153 GLN CA C 13 56.186 0.3 . . . . . . . 149 GLN CA . 27266 1 554 . 1 1 153 153 GLN CB C 13 28.887 0.3 . . . . . . . 149 GLN CB . 27266 1 555 . 1 1 153 153 GLN N N 15 116.545 0.3 . . . . . . . 149 GLN N . 27266 1 556 . 1 1 154 154 VAL H H 1 7.681 0.02 . . . . . . . 150 VAL H . 27266 1 557 . 1 1 154 154 VAL C C 13 176.328 0.3 . . . . . . . 150 VAL C . 27266 1 558 . 1 1 154 154 VAL CA C 13 60.514 0.3 . . . . . . . 150 VAL CA . 27266 1 559 . 1 1 154 154 VAL CB C 13 33.063 0.3 . . . . . . . 150 VAL CB . 27266 1 560 . 1 1 154 154 VAL N N 15 117.961 0.3 . . . . . . . 150 VAL N . 27266 1 561 . 1 1 155 155 TYR H H 1 9.117 0.02 . . . . . . . 151 TYR H . 27266 1 562 . 1 1 155 155 TYR C C 13 174.406 0.3 . . . . . . . 151 TYR C . 27266 1 563 . 1 1 155 155 TYR CA C 13 56.382 0.3 . . . . . . . 151 TYR CA . 27266 1 564 . 1 1 155 155 TYR CB C 13 40.21 0.3 . . . . . . . 151 TYR CB . 27266 1 565 . 1 1 155 155 TYR N N 15 124.988 0.3 . . . . . . . 151 TYR N . 27266 1 566 . 1 1 156 156 PHE H H 1 8.495 0.02 . . . . . . . 152 PHE H . 27266 1 567 . 1 1 156 156 PHE C C 13 171.443 0.3 . . . . . . . 152 PHE C . 27266 1 568 . 1 1 156 156 PHE CA C 13 52.818 0.3 . . . . . . . 152 PHE CA . 27266 1 569 . 1 1 156 156 PHE CB C 13 38.815 0.3 . . . . . . . 152 PHE CB . 27266 1 570 . 1 1 156 156 PHE N N 15 126.738 0.3 . . . . . . . 152 PHE N . 27266 1 571 . 1 1 157 157 GLY H H 1 8.661 0.02 . . . . . . . 153 GLY H . 27266 1 572 . 1 1 157 157 GLY C C 13 170.686 0.3 . . . . . . . 153 GLY C . 27266 1 573 . 1 1 157 157 GLY CA C 13 45.085 0.3 . . . . . . . 153 GLY CA . 27266 1 574 . 1 1 157 157 GLY N N 15 117.085 0.3 . . . . . . . 153 GLY N . 27266 1 575 . 1 1 158 158 ILE H H 1 8.52 0.02 . . . . . . . 154 ILE H . 27266 1 576 . 1 1 158 158 ILE C C 13 174.308 0.3 . . . . . . . 154 ILE C . 27266 1 577 . 1 1 158 158 ILE CA C 13 57.43 0.3 . . . . . . . 154 ILE CA . 27266 1 578 . 1 1 158 158 ILE CB C 13 42.002 0.3 . . . . . . . 154 ILE CB . 27266 1 579 . 1 1 158 158 ILE N N 15 109.975 0.3 . . . . . . . 154 ILE N . 27266 1 580 . 1 1 159 159 ILE H H 1 8.747 0.02 . . . . . . . 155 ILE H . 27266 1 581 . 1 1 159 159 ILE C C 13 173.268 0.3 . . . . . . . 155 ILE C . 27266 1 582 . 1 1 159 159 ILE CA C 13 59.247 0.3 . . . . . . . 155 ILE CA . 27266 1 583 . 1 1 159 159 ILE CB C 13 39.25 0.3 . . . . . . . 155 ILE CB . 27266 1 584 . 1 1 159 159 ILE N N 15 118.002 0.3 . . . . . . . 155 ILE N . 27266 1 585 . 1 1 160 160 ALA H H 1 7.746 0.02 . . . . . . . 156 ALA H . 27266 1 586 . 1 1 160 160 ALA C C 13 175.572 0.3 . . . . . . . 156 ALA C . 27266 1 587 . 1 1 160 160 ALA CA C 13 51.479 0.3 . . . . . . . 156 ALA CA . 27266 1 588 . 1 1 160 160 ALA CB C 13 19.074 0.3 . . . . . . . 156 ALA CB . 27266 1 589 . 1 1 160 160 ALA N N 15 130.765 0.3 . . . . . . . 156 ALA N . 27266 1 590 . 1 1 161 161 LEU H H 1 7.845 0.02 . . . . . . . 157 LEU H . 27266 1 591 . 1 1 161 161 LEU C C 13 175.608 0.3 . . . . . . . 157 LEU C . 27266 1 592 . 1 1 161 161 LEU CA C 13 54.706 0.3 . . . . . . . 157 LEU CA . 27266 1 593 . 1 1 161 161 LEU CB C 13 42.748 0.3 . . . . . . . 157 LEU CB . 27266 1 594 . 1 1 161 161 LEU N N 15 128.55 0.3 . . . . . . . 157 LEU N . 27266 1 stop_ save_