data_51085 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51085 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Transforming Growth Factor Beta Receptor 2 (TbRII) as bound to Domain 3 of Heligmosomoides polygyrus protein Transforming Growth Factor Beta Mimic 1 (TGM-1 D3) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-14 _Entry.Accession_date 2021-09-14 _Entry.Last_release_date 2021-09-14 _Entry.Original_release_date 2021-09-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ananya Mukundan . . . 0000-0003-1161-4158 51085 2 Chang-Hyeock Byeon . . . 0000-0001-9997-7708 51085 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Hinck Laboratory, University of Pittsburgh School of Medicine Department of Molecular Biophysics and Structural Biology' . 51085 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51085 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 333 51085 '15N chemical shifts' 93 51085 '1H chemical shifts' 94 51085 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 . . 2022-08-16 2021-09-14 update BMRB 'update entry citation' 51085 1 . . 2021-09-18 2021-09-14 original author 'original release' 51085 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51083 'TGM-1 D3' 51085 BMRB 51084 'TGM-1 D3 bound to TbRII' 51085 BMRB 51086 'TbRI bound to TGM-1 D2' 51085 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51085 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35500648 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Convergent evolution of a parasite-encoded complement control protein-scaffold to mimic binding of mammalian TGF-b to its receptors, TbRI and TbRII ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 298 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 101994 _Citation.Page_last 101994 _Citation.Year 2022 _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 Ananya Mukundan A. . . . 51085 1 2 Chang-Hyeock Byeon C. H. . . 51085 1 3 Cynthia Hinck C. S. . . 51085 1 4 Kyle Cunningham K. . . . 51085 1 5 Tiffany Campion T. . . . 51085 1 6 Danielle Smyth D. J. . . 51085 1 7 Rick Maizels R. M. . . 51085 1 8 Andrew Hinck A. P. . . 51085 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'TGF-B, TGF-B mimic, TGM, H. polygyrus, parasite' 51085 1 'molecular mimicry, regulatory T-cell, immune suppression' 51085 1 'nuclear magnetic resonance, isothermal titration calorimetry, surface plasmon resonance' 51085 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51085 _Assembly.ID 1 _Assembly.Name 'TbRII bound to TGM-1 D3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 TbRII 1 $entity_1 . . yes native no no . . . 51085 1 2 TGM-D3 2 $entity_2 . . no native no no . . . 51085 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 . 2 . 2 CYS 6 6 SG . 2 . 2 CYS 67 67 SG . . . . . . . . . . . . 51085 1 2 disulfide single . 2 . 2 CYS 51 51 SG . 2 . 2 CYS 87 87 SG . . . . . . . . . . . . 51085 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 51085 1 4 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 51085 1 5 disulfide single . 1 . 1 CYS 41 41 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . . . 51085 1 6 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 51085 1 7 disulfide single . 1 . 1 CYS 85 85 SG . 1 . 1 CYS 100 100 SG . . . . . . . . . . . . 51085 1 8 disulfide single . 1 . 1 CYS 102 102 SG . 1 . 1 CYS 107 107 SG . . . . . . . . . . . . 51085 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 51085 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51085 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MVTDNAGAVKFPQLCKFCDV RFSTCDNQKSCMSNCSITSI CEKPQEVCVAVWRKNDENIT LETVCHDPKLPYHDFILEDA ASPKCIMKEKKKPGETFFMC SCSSDECNDNIIFSEEYNTS NPD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 38-159 of the human TGF-b type II receptor' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 ; Residue 15 and 48, residue 18 and 35, residue 41 and 65, residue 31 and 25, residue 85 and 100, and residue 102 and 107 disulfide linked: residue numbering starting from 1. ; _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 NCBI AHI94913 . 'transforming growth factor, beta receptor II delta' . . . . . . . . . . . . . . 51085 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 37 MET . 51085 1 2 38 VAL . 51085 1 3 39 THR . 51085 1 4 40 ASP . 51085 1 5 41 ASN . 51085 1 6 42 ALA . 51085 1 7 43 GLY . 51085 1 8 44 ALA . 51085 1 9 45 VAL . 51085 1 10 46 LYS . 51085 1 11 47 PHE . 51085 1 12 48 PRO . 51085 1 13 49 GLN . 51085 1 14 50 LEU . 51085 1 15 51 CYS . 51085 1 16 52 LYS . 51085 1 17 53 PHE . 51085 1 18 54 CYS . 51085 1 19 55 ASP . 51085 1 20 56 VAL . 51085 1 21 57 ARG . 51085 1 22 58 PHE . 51085 1 23 59 SER . 51085 1 24 60 THR . 51085 1 25 61 CYS . 51085 1 26 62 ASP . 51085 1 27 63 ASN . 51085 1 28 64 GLN . 51085 1 29 65 LYS . 51085 1 30 66 SER . 51085 1 31 67 CYS . 51085 1 32 68 MET . 51085 1 33 69 SER . 51085 1 34 70 ASN . 51085 1 35 71 CYS . 51085 1 36 72 SER . 51085 1 37 73 ILE . 51085 1 38 74 THR . 51085 1 39 75 SER . 51085 1 40 76 ILE . 51085 1 41 77 CYS . 51085 1 42 78 GLU . 51085 1 43 79 LYS . 51085 1 44 80 PRO . 51085 1 45 81 GLN . 51085 1 46 82 GLU . 51085 1 47 83 VAL . 51085 1 48 84 CYS . 51085 1 49 85 VAL . 51085 1 50 86 ALA . 51085 1 51 87 VAL . 51085 1 52 88 TRP . 51085 1 53 89 ARG . 51085 1 54 90 LYS . 51085 1 55 91 ASN . 51085 1 56 92 ASP . 51085 1 57 93 GLU . 51085 1 58 94 ASN . 51085 1 59 95 ILE . 51085 1 60 96 THR . 51085 1 61 97 LEU . 51085 1 62 98 GLU . 51085 1 63 99 THR . 51085 1 64 100 VAL . 51085 1 65 101 CYS . 51085 1 66 102 HIS . 51085 1 67 103 ASP . 51085 1 68 104 PRO . 51085 1 69 105 LYS . 51085 1 70 106 LEU . 51085 1 71 107 PRO . 51085 1 72 108 TYR . 51085 1 73 109 HIS . 51085 1 74 110 ASP . 51085 1 75 111 PHE . 51085 1 76 112 ILE . 51085 1 77 113 LEU . 51085 1 78 114 GLU . 51085 1 79 115 ASP . 51085 1 80 116 ALA . 51085 1 81 117 ALA . 51085 1 82 118 SER . 51085 1 83 119 PRO . 51085 1 84 120 LYS . 51085 1 85 121 CYS . 51085 1 86 122 ILE . 51085 1 87 123 MET . 51085 1 88 124 LYS . 51085 1 89 125 GLU . 51085 1 90 126 LYS . 51085 1 91 127 LYS . 51085 1 92 128 LYS . 51085 1 93 129 PRO . 51085 1 94 130 GLY . 51085 1 95 131 GLU . 51085 1 96 132 THR . 51085 1 97 133 PHE . 51085 1 98 134 PHE . 51085 1 99 135 MET . 51085 1 100 136 CYS . 51085 1 101 137 SER . 51085 1 102 138 CYS . 51085 1 103 139 SER . 51085 1 104 140 SER . 51085 1 105 141 ASP . 51085 1 106 142 GLU . 51085 1 107 143 CYS . 51085 1 108 144 ASN . 51085 1 109 145 ASP . 51085 1 110 146 ASN . 51085 1 111 147 ILE . 51085 1 112 148 ILE . 51085 1 113 149 PHE . 51085 1 114 150 SER . 51085 1 115 151 GLU . 51085 1 116 152 GLU . 51085 1 117 153 TYR . 51085 1 118 154 ASN . 51085 1 119 155 THR . 51085 1 120 156 SER . 51085 1 121 157 ASN . 51085 1 122 158 PRO . 51085 1 123 159 ASP . 51085 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 51085 1 . VAL 2 2 51085 1 . THR 3 3 51085 1 . ASP 4 4 51085 1 . ASN 5 5 51085 1 . ALA 6 6 51085 1 . GLY 7 7 51085 1 . ALA 8 8 51085 1 . VAL 9 9 51085 1 . LYS 10 10 51085 1 . PHE 11 11 51085 1 . PRO 12 12 51085 1 . GLN 13 13 51085 1 . LEU 14 14 51085 1 . CYS 15 15 51085 1 . LYS 16 16 51085 1 . PHE 17 17 51085 1 . CYS 18 18 51085 1 . ASP 19 19 51085 1 . VAL 20 20 51085 1 . ARG 21 21 51085 1 . PHE 22 22 51085 1 . SER 23 23 51085 1 . THR 24 24 51085 1 . CYS 25 25 51085 1 . ASP 26 26 51085 1 . ASN 27 27 51085 1 . GLN 28 28 51085 1 . LYS 29 29 51085 1 . SER 30 30 51085 1 . CYS 31 31 51085 1 . MET 32 32 51085 1 . SER 33 33 51085 1 . ASN 34 34 51085 1 . CYS 35 35 51085 1 . SER 36 36 51085 1 . ILE 37 37 51085 1 . THR 38 38 51085 1 . SER 39 39 51085 1 . ILE 40 40 51085 1 . CYS 41 41 51085 1 . GLU 42 42 51085 1 . LYS 43 43 51085 1 . PRO 44 44 51085 1 . GLN 45 45 51085 1 . GLU 46 46 51085 1 . VAL 47 47 51085 1 . CYS 48 48 51085 1 . VAL 49 49 51085 1 . ALA 50 50 51085 1 . VAL 51 51 51085 1 . TRP 52 52 51085 1 . ARG 53 53 51085 1 . LYS 54 54 51085 1 . ASN 55 55 51085 1 . ASP 56 56 51085 1 . GLU 57 57 51085 1 . ASN 58 58 51085 1 . ILE 59 59 51085 1 . THR 60 60 51085 1 . LEU 61 61 51085 1 . GLU 62 62 51085 1 . THR 63 63 51085 1 . VAL 64 64 51085 1 . CYS 65 65 51085 1 . HIS 66 66 51085 1 . ASP 67 67 51085 1 . PRO 68 68 51085 1 . LYS 69 69 51085 1 . LEU 70 70 51085 1 . PRO 71 71 51085 1 . TYR 72 72 51085 1 . HIS 73 73 51085 1 . ASP 74 74 51085 1 . PHE 75 75 51085 1 . ILE 76 76 51085 1 . LEU 77 77 51085 1 . GLU 78 78 51085 1 . ASP 79 79 51085 1 . ALA 80 80 51085 1 . ALA 81 81 51085 1 . SER 82 82 51085 1 . PRO 83 83 51085 1 . LYS 84 84 51085 1 . CYS 85 85 51085 1 . ILE 86 86 51085 1 . MET 87 87 51085 1 . LYS 88 88 51085 1 . GLU 89 89 51085 1 . LYS 90 90 51085 1 . LYS 91 91 51085 1 . LYS 92 92 51085 1 . PRO 93 93 51085 1 . GLY 94 94 51085 1 . GLU 95 95 51085 1 . THR 96 96 51085 1 . PHE 97 97 51085 1 . PHE 98 98 51085 1 . MET 99 99 51085 1 . CYS 100 100 51085 1 . SER 101 101 51085 1 . CYS 102 102 51085 1 . SER 103 103 51085 1 . SER 104 104 51085 1 . ASP 105 105 51085 1 . GLU 106 106 51085 1 . CYS 107 107 51085 1 . ASN 108 108 51085 1 . ASP 109 109 51085 1 . ASN 110 110 51085 1 . ILE 111 111 51085 1 . ILE 112 112 51085 1 . PHE 113 113 51085 1 . SER 114 114 51085 1 . GLU 115 115 51085 1 . GLU 116 116 51085 1 . TYR 117 117 51085 1 . ASN 118 118 51085 1 . THR 119 119 51085 1 . SER 120 120 51085 1 . ASN 121 121 51085 1 . PRO 122 122 51085 1 . ASP 123 123 51085 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51085 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; GSGTGCPPLPDDGIVFYEYY GYAGDRHTVGPVVTKDSSGN YPSPTHARRRCRALSQEADP GEFVAICYKSGTTGESHWEY YKNIGKCPDP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first two residues GS are part of a thrombin tag, the second two residues GT are part of a linker. The native protein starts from residue 5 'GCPP...' until 'CPDP'. The residue labeling starts from residue 173. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 'Residue 6 and 67 disulfide linked; residue 51 and 87 disulfide linked;' _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 NCBI MG099712 . TGM . . . . . . . . . . . . . . 51085 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 173 GLY . 51085 2 2 174 SER . 51085 2 3 175 GLY . 51085 2 4 176 THR . 51085 2 5 177 GLY . 51085 2 6 178 CYS . 51085 2 7 179 PRO . 51085 2 8 180 PRO . 51085 2 9 181 LEU . 51085 2 10 182 PRO . 51085 2 11 183 ASP . 51085 2 12 184 ASP . 51085 2 13 185 GLY . 51085 2 14 186 ILE . 51085 2 15 187 VAL . 51085 2 16 188 PHE . 51085 2 17 189 TYR . 51085 2 18 190 GLU . 51085 2 19 191 TYR . 51085 2 20 192 TYR . 51085 2 21 193 GLY . 51085 2 22 194 TYR . 51085 2 23 195 ALA . 51085 2 24 196 GLY . 51085 2 25 197 ASP . 51085 2 26 198 ARG . 51085 2 27 199 HIS . 51085 2 28 200 THR . 51085 2 29 201 VAL . 51085 2 30 202 GLY . 51085 2 31 203 PRO . 51085 2 32 204 VAL . 51085 2 33 205 VAL . 51085 2 34 206 THR . 51085 2 35 207 LYS . 51085 2 36 208 ASP . 51085 2 37 209 SER . 51085 2 38 210 SER . 51085 2 39 211 GLY . 51085 2 40 212 ASN . 51085 2 41 213 TYR . 51085 2 42 214 PRO . 51085 2 43 215 SER . 51085 2 44 216 PRO . 51085 2 45 217 THR . 51085 2 46 218 HIS . 51085 2 47 219 ALA . 51085 2 48 220 ARG . 51085 2 49 221 ARG . 51085 2 50 222 ARG . 51085 2 51 223 CYS . 51085 2 52 224 ARG . 51085 2 53 225 ALA . 51085 2 54 226 LEU . 51085 2 55 227 SER . 51085 2 56 228 GLN . 51085 2 57 229 GLU . 51085 2 58 230 ALA . 51085 2 59 231 ASP . 51085 2 60 232 PRO . 51085 2 61 233 GLY . 51085 2 62 234 GLU . 51085 2 63 235 PHE . 51085 2 64 236 VAL . 51085 2 65 237 ALA . 51085 2 66 238 ILE . 51085 2 67 239 CYS . 51085 2 68 240 TYR . 51085 2 69 241 LYS . 51085 2 70 242 SER . 51085 2 71 243 GLY . 51085 2 72 244 THR . 51085 2 73 245 THR . 51085 2 74 246 GLY . 51085 2 75 247 GLU . 51085 2 76 248 SER . 51085 2 77 249 HIS . 51085 2 78 250 TRP . 51085 2 79 251 GLU . 51085 2 80 252 TYR . 51085 2 81 253 TYR . 51085 2 82 254 LYS . 51085 2 83 255 ASN . 51085 2 84 256 ILE . 51085 2 85 257 GLY . 51085 2 86 258 LYS . 51085 2 87 259 CYS . 51085 2 88 260 PRO . 51085 2 89 261 ASP . 51085 2 90 262 PRO . 51085 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51085 2 . SER 2 2 51085 2 . GLY 3 3 51085 2 . THR 4 4 51085 2 . GLY 5 5 51085 2 . CYS 6 6 51085 2 . PRO 7 7 51085 2 . PRO 8 8 51085 2 . LEU 9 9 51085 2 . PRO 10 10 51085 2 . ASP 11 11 51085 2 . ASP 12 12 51085 2 . GLY 13 13 51085 2 . ILE 14 14 51085 2 . VAL 15 15 51085 2 . PHE 16 16 51085 2 . TYR 17 17 51085 2 . GLU 18 18 51085 2 . TYR 19 19 51085 2 . TYR 20 20 51085 2 . GLY 21 21 51085 2 . TYR 22 22 51085 2 . ALA 23 23 51085 2 . GLY 24 24 51085 2 . ASP 25 25 51085 2 . ARG 26 26 51085 2 . HIS 27 27 51085 2 . THR 28 28 51085 2 . VAL 29 29 51085 2 . GLY 30 30 51085 2 . PRO 31 31 51085 2 . VAL 32 32 51085 2 . VAL 33 33 51085 2 . THR 34 34 51085 2 . LYS 35 35 51085 2 . ASP 36 36 51085 2 . SER 37 37 51085 2 . SER 38 38 51085 2 . GLY 39 39 51085 2 . ASN 40 40 51085 2 . TYR 41 41 51085 2 . PRO 42 42 51085 2 . SER 43 43 51085 2 . PRO 44 44 51085 2 . THR 45 45 51085 2 . HIS 46 46 51085 2 . ALA 47 47 51085 2 . ARG 48 48 51085 2 . ARG 49 49 51085 2 . ARG 50 50 51085 2 . CYS 51 51 51085 2 . ARG 52 52 51085 2 . ALA 53 53 51085 2 . LEU 54 54 51085 2 . SER 55 55 51085 2 . GLN 56 56 51085 2 . GLU 57 57 51085 2 . ALA 58 58 51085 2 . ASP 59 59 51085 2 . PRO 60 60 51085 2 . GLY 61 61 51085 2 . GLU 62 62 51085 2 . PHE 63 63 51085 2 . VAL 64 64 51085 2 . ALA 65 65 51085 2 . ILE 66 66 51085 2 . CYS 67 67 51085 2 . TYR 68 68 51085 2 . LYS 69 69 51085 2 . SER 70 70 51085 2 . GLY 71 71 51085 2 . THR 72 72 51085 2 . THR 73 73 51085 2 . GLY 74 74 51085 2 . GLU 75 75 51085 2 . SER 76 76 51085 2 . HIS 77 77 51085 2 . TRP 78 78 51085 2 . GLU 79 79 51085 2 . TYR 80 80 51085 2 . TYR 81 81 51085 2 . LYS 82 82 51085 2 . ASN 83 83 51085 2 . ILE 84 84 51085 2 . GLY 85 85 51085 2 . LYS 86 86 51085 2 . CYS 87 87 51085 2 . PRO 88 88 51085 2 . ASP 89 89 51085 2 . PRO 90 90 51085 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51085 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51085 1 2 2 $entity_2 . 6339 organism . 'Heligmosomoides polygyrus' 'Heligmosomoides polygyrus' . . Eukaryota Metazoa Heligmosomoides polygyrus . . . . . . . . . . . . . 51085 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51085 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pet32b . . . 51085 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pet32b . . . 51085 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51085 _Sample.ID 1 _Sample.Name '15N 13C TbRII with an excess of unlabeled TGM-1 D3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Transforming Growth Factor Beta Receptor 2 (TbRII)' '[U-98% 15N; U-95% 13C]' . . 1 $entity_1 . . 250 100 400 uM . . . . 51085 1 2 'TGM-1 D3' 'natural abundance' . . 2 $entity_2 . . 325 130 520 uM . . . . 51085 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51085 1 4 Na2HPO4 'natural abundance' . . . . . . 25 . . mM . . . . 51085 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51085 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 51085 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Phosphate, Salt, High Temperature' _Sample_condition_list.Details '25mM Na2HPO4 50mM NaCl pH 6.0' 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 6.0 0.1 pH 51085 1 pressure 1 . atm 51085 1 temperature 310 2 K 51085 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51085 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51085 1 'chemical shift calculation' . 51085 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51085 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51085 2 'chemical shift calculation' . 51085 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51085 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51085 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51085 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version 2.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51085 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51085 _Software.ID 5 _Software.Type . _Software.Name PINE _Software.Version I-PINE _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51085 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51085 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600-1' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51085 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51085 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51085 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51085 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51085 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51085 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51085 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 51085 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51085 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51085 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51085 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TbRII bound to TGM-1 D3 Chemical Shift Assignment' _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 $chem_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 ; If the chemical shift value for an atom is derived from multiple experiments, the error is set as the standard deviation of the set of chemical shift values. If the chemical shift value is derived from a single experiment, for 1H the error is set as 0.05, for 13C the error is set as 0.2, and for 15N the error is set as 0.2. ; _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' . . . 51085 1 2 '3D CBCA(CO)NH' . . . 51085 1 3 '3D HNCACB' . . . 51085 1 4 '3D HN(CA)CO' . . . 51085 1 5 '3D HNCO' . . . 51085 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 3 $software_3 . . 51085 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 3 3 THR C C 13 173.692 0.054 . 1 . . . . . 39 THR C . 51085 1 2 . 1 . 1 3 3 THR CA C 13 62.091 0.122 . 1 . . . . . 39 THR CA . 51085 1 3 . 1 . 1 3 3 THR CB C 13 70.206 0.203 . 1 . . . . . 39 THR CB . 51085 1 4 . 1 . 1 4 4 ASP H H 1 8.424 0.003 . 1 . . . . . 40 ASP H . 51085 1 5 . 1 . 1 4 4 ASP C C 13 175.843 0.001 . 1 . . . . . 40 ASP C . 51085 1 6 . 1 . 1 4 4 ASP CA C 13 54.346 0.185 . 1 . . . . . 40 ASP CA . 51085 1 7 . 1 . 1 4 4 ASP CB C 13 41.564 0.178 . 1 . . . . . 40 ASP CB . 51085 1 8 . 1 . 1 4 4 ASP N N 15 123.449 0.018 . 1 . . . . . 40 ASP N . 51085 1 9 . 1 . 1 5 5 ASN H H 1 8.394 0.002 . 1 . . . . . 41 ASN H . 51085 1 10 . 1 . 1 5 5 ASN C C 13 175.129 0.050 . 1 . . . . . 41 ASN C . 51085 1 11 . 1 . 1 5 5 ASN CA C 13 53.648 0.149 . 1 . . . . . 41 ASN CA . 51085 1 12 . 1 . 1 5 5 ASN CB C 13 39.126 0.203 . 1 . . . . . 41 ASN CB . 51085 1 13 . 1 . 1 5 5 ASN N N 15 119.437 0.012 . 1 . . . . . 41 ASN N . 51085 1 14 . 1 . 1 6 6 ALA H H 1 8.283 0.003 . 1 . . . . . 42 ALA H . 51085 1 15 . 1 . 1 6 6 ALA C C 13 178.133 0.044 . 1 . . . . . 42 ALA C . 51085 1 16 . 1 . 1 6 6 ALA CA C 13 53.291 0.188 . 1 . . . . . 42 ALA CA . 51085 1 17 . 1 . 1 6 6 ALA CB C 13 19.185 0.209 . 1 . . . . . 42 ALA CB . 51085 1 18 . 1 . 1 6 6 ALA N N 15 124.156 0.014 . 1 . . . . . 42 ALA N . 51085 1 19 . 1 . 1 7 7 GLY H H 1 8.252 0.002 . 1 . . . . . 43 GLY H . 51085 1 20 . 1 . 1 7 7 GLY C C 13 173.720 0.057 . 1 . . . . . 43 GLY C . 51085 1 21 . 1 . 1 7 7 GLY CA C 13 45.479 0.190 . 1 . . . . . 43 GLY CA . 51085 1 22 . 1 . 1 7 7 GLY N N 15 107.557 0.019 . 1 . . . . . 43 GLY N . 51085 1 23 . 1 . 1 8 8 ALA H H 1 7.935 0.002 . 1 . . . . . 44 ALA H . 51085 1 24 . 1 . 1 8 8 ALA C C 13 177.320 0.048 . 1 . . . . . 44 ALA C . 51085 1 25 . 1 . 1 8 8 ALA CA C 13 52.408 0.190 . 1 . . . . . 44 ALA CA . 51085 1 26 . 1 . 1 8 8 ALA CB C 13 19.582 0.195 . 1 . . . . . 44 ALA CB . 51085 1 27 . 1 . 1 8 8 ALA N N 15 123.548 0.008 . 1 . . . . . 44 ALA N . 51085 1 28 . 1 . 1 9 9 VAL H H 1 7.921 0.003 . 1 . . . . . 45 VAL H . 51085 1 29 . 1 . 1 9 9 VAL C C 13 174.863 0.046 . 1 . . . . . 45 VAL C . 51085 1 30 . 1 . 1 9 9 VAL CA C 13 62.207 0.153 . 1 . . . . . 45 VAL CA . 51085 1 31 . 1 . 1 9 9 VAL CB C 13 33.197 0.195 . 1 . . . . . 45 VAL CB . 51085 1 32 . 1 . 1 9 9 VAL N N 15 119.777 0.008 . 1 . . . . . 45 VAL N . 51085 1 33 . 1 . 1 10 10 LYS H H 1 8.021 0.003 . 1 . . . . . 46 LYS H . 51085 1 34 . 1 . 1 10 10 LYS C C 13 174.813 0.200 . 1 . . . . . 46 LYS C . 51085 1 35 . 1 . 1 10 10 LYS CA C 13 55.516 0.200 . 1 . . . . . 46 LYS CA . 51085 1 36 . 1 . 1 10 10 LYS CB C 13 33.619 0.200 . 1 . . . . . 46 LYS CB . 51085 1 37 . 1 . 1 10 10 LYS N N 15 126.442 0.045 . 1 . . . . . 46 LYS N . 51085 1 38 . 1 . 1 12 12 PRO C C 13 174.834 0.200 . 1 . . . . . 48 PRO C . 51085 1 39 . 1 . 1 12 12 PRO CA C 13 63.261 0.200 . 1 . . . . . 48 PRO CA . 51085 1 40 . 1 . 1 12 12 PRO CB C 13 33.096 0.200 . 1 . . . . . 48 PRO CB . 51085 1 41 . 1 . 1 13 13 GLN H H 1 8.970 0.005 . 1 . . . . . 49 GLN H . 51085 1 42 . 1 . 1 13 13 GLN C C 13 173.598 0.200 . 1 . . . . . 49 GLN C . 51085 1 43 . 1 . 1 13 13 GLN CA C 13 54.683 0.200 . 1 . . . . . 49 GLN CA . 51085 1 44 . 1 . 1 13 13 GLN CB C 13 32.462 0.200 . 1 . . . . . 49 GLN CB . 51085 1 45 . 1 . 1 13 13 GLN N N 15 121.220 0.019 . 1 . . . . . 49 GLN N . 51085 1 46 . 1 . 1 14 14 LEU C C 13 178.912 0.200 . 1 . . . . . 50 LEU C . 51085 1 47 . 1 . 1 14 14 LEU CA C 13 53.711 0.200 . 1 . . . . . 50 LEU CA . 51085 1 48 . 1 . 1 14 14 LEU CB C 13 44.264 0.200 . 1 . . . . . 50 LEU CB . 51085 1 49 . 1 . 1 15 15 CYS H H 1 9.119 0.017 . 1 . . . . . 51 CYS H . 51085 1 50 . 1 . 1 15 15 CYS C C 13 175.574 0.060 . 1 . . . . . 51 CYS C . 51085 1 51 . 1 . 1 15 15 CYS CA C 13 52.894 0.188 . 1 . . . . . 51 CYS CA . 51085 1 52 . 1 . 1 15 15 CYS CB C 13 43.138 0.237 . 1 . . . . . 51 CYS CB . 51085 1 53 . 1 . 1 15 15 CYS N N 15 119.536 0.132 . 1 . . . . . 51 CYS N . 51085 1 54 . 1 . 1 16 16 LYS H H 1 9.101 0.003 . 1 . . . . . 52 LYS H . 51085 1 55 . 1 . 1 16 16 LYS C C 13 177.740 0.047 . 1 . . . . . 52 LYS C . 51085 1 56 . 1 . 1 16 16 LYS CA C 13 55.084 0.141 . 1 . . . . . 52 LYS CA . 51085 1 57 . 1 . 1 16 16 LYS CB C 13 29.933 0.234 . 1 . . . . . 52 LYS CB . 51085 1 58 . 1 . 1 16 16 LYS N N 15 119.962 0.046 . 1 . . . . . 52 LYS N . 51085 1 59 . 1 . 1 17 17 PHE H H 1 8.487 0.004 . 1 . . . . . 53 PHE H . 51085 1 60 . 1 . 1 17 17 PHE C C 13 174.958 0.067 . 1 . . . . . 53 PHE C . 51085 1 61 . 1 . 1 17 17 PHE CA C 13 54.445 0.156 . 1 . . . . . 53 PHE CA . 51085 1 62 . 1 . 1 17 17 PHE CB C 13 39.519 0.198 . 1 . . . . . 53 PHE CB . 51085 1 63 . 1 . 1 17 17 PHE N N 15 127.363 0.028 . 1 . . . . . 53 PHE N . 51085 1 64 . 1 . 1 18 18 CYS H H 1 8.685 0.003 . 1 . . . . . 54 CYS H . 51085 1 65 . 1 . 1 18 18 CYS C C 13 174.928 0.200 . 1 . . . . . 54 CYS C . 51085 1 66 . 1 . 1 18 18 CYS CA C 13 61.211 0.200 . 1 . . . . . 54 CYS CA . 51085 1 67 . 1 . 1 18 18 CYS CB C 13 40.318 0.200 . 1 . . . . . 54 CYS CB . 51085 1 68 . 1 . 1 18 18 CYS N N 15 119.569 0.048 . 1 . . . . . 54 CYS N . 51085 1 69 . 1 . 1 19 19 ASP C C 13 175.067 0.200 . 1 . . . . . 55 ASP C . 51085 1 70 . 1 . 1 19 19 ASP CA C 13 58.091 0.200 . 1 . . . . . 55 ASP CA . 51085 1 71 . 1 . 1 19 19 ASP CB C 13 40.535 0.200 . 1 . . . . . 55 ASP CB . 51085 1 72 . 1 . 1 20 20 VAL H H 1 7.933 0.007 . 1 . . . . . 56 VAL H . 51085 1 73 . 1 . 1 20 20 VAL C C 13 175.980 0.054 . 1 . . . . . 56 VAL C . 51085 1 74 . 1 . 1 20 20 VAL CA C 13 64.678 0.192 . 1 . . . . . 56 VAL CA . 51085 1 75 . 1 . 1 20 20 VAL CB C 13 32.039 0.213 . 1 . . . . . 56 VAL CB . 51085 1 76 . 1 . 1 20 20 VAL N N 15 121.548 0.029 . 1 . . . . . 56 VAL N . 51085 1 77 . 1 . 1 21 21 ARG H H 1 8.645 0.005 . 1 . . . . . 57 ARG H . 51085 1 78 . 1 . 1 21 21 ARG C C 13 175.868 0.042 . 1 . . . . . 57 ARG C . 51085 1 79 . 1 . 1 21 21 ARG CA C 13 52.691 0.161 . 1 . . . . . 57 ARG CA . 51085 1 80 . 1 . 1 21 21 ARG CB C 13 34.614 0.212 . 1 . . . . . 57 ARG CB . 51085 1 81 . 1 . 1 21 21 ARG N N 15 127.413 0.039 . 1 . . . . . 57 ARG N . 51085 1 82 . 1 . 1 22 22 PHE H H 1 8.530 0.003 . 1 . . . . . 58 PHE H . 51085 1 83 . 1 . 1 22 22 PHE C C 13 176.097 0.005 . 1 . . . . . 58 PHE C . 51085 1 84 . 1 . 1 22 22 PHE CA C 13 59.395 0.173 . 1 . . . . . 58 PHE CA . 51085 1 85 . 1 . 1 22 22 PHE CB C 13 39.163 0.211 . 1 . . . . . 58 PHE CB . 51085 1 86 . 1 . 1 22 22 PHE N N 15 120.225 0.020 . 1 . . . . . 58 PHE N . 51085 1 87 . 1 . 1 23 23 SER H H 1 8.156 0.002 . 1 . . . . . 59 SER H . 51085 1 88 . 1 . 1 23 23 SER C C 13 173.262 0.042 . 1 . . . . . 59 SER C . 51085 1 89 . 1 . 1 23 23 SER CA C 13 56.375 0.158 . 1 . . . . . 59 SER CA . 51085 1 90 . 1 . 1 23 23 SER CB C 13 66.752 0.232 . 1 . . . . . 59 SER CB . 51085 1 91 . 1 . 1 23 23 SER N N 15 117.111 0.026 . 1 . . . . . 59 SER N . 51085 1 92 . 1 . 1 24 24 THR H H 1 8.237 0.006 . 1 . . . . . 60 THR H . 51085 1 93 . 1 . 1 24 24 THR C C 13 175.002 0.050 . 1 . . . . . 60 THR C . 51085 1 94 . 1 . 1 24 24 THR CA C 13 61.190 0.125 . 1 . . . . . 60 THR CA . 51085 1 95 . 1 . 1 24 24 THR CB C 13 69.092 0.149 . 1 . . . . . 60 THR CB . 51085 1 96 . 1 . 1 24 24 THR N N 15 113.273 0.047 . 1 . . . . . 60 THR N . 51085 1 97 . 1 . 1 25 25 CYS H H 1 8.550 0.005 . 1 . . . . . 61 CYS H . 51085 1 98 . 1 . 1 25 25 CYS C C 13 173.280 0.045 . 1 . . . . . 61 CYS C . 51085 1 99 . 1 . 1 25 25 CYS CA C 13 57.059 0.160 . 1 . . . . . 61 CYS CA . 51085 1 100 . 1 . 1 25 25 CYS CB C 13 40.965 0.198 . 1 . . . . . 61 CYS CB . 51085 1 101 . 1 . 1 25 25 CYS N N 15 123.050 0.029 . 1 . . . . . 61 CYS N . 51085 1 102 . 1 . 1 26 26 ASP H H 1 8.102 0.003 . 1 . . . . . 62 ASP H . 51085 1 103 . 1 . 1 26 26 ASP C C 13 174.957 0.052 . 1 . . . . . 62 ASP C . 51085 1 104 . 1 . 1 26 26 ASP CA C 13 53.683 0.163 . 1 . . . . . 62 ASP CA . 51085 1 105 . 1 . 1 26 26 ASP CB C 13 42.751 0.220 . 1 . . . . . 62 ASP CB . 51085 1 106 . 1 . 1 26 26 ASP N N 15 126.276 0.051 . 1 . . . . . 62 ASP N . 51085 1 107 . 1 . 1 27 27 ASN H H 1 7.888 0.003 . 1 . . . . . 63 ASN H . 51085 1 108 . 1 . 1 27 27 ASN C C 13 173.711 0.054 . 1 . . . . . 63 ASN C . 51085 1 109 . 1 . 1 27 27 ASN CA C 13 52.835 0.161 . 1 . . . . . 63 ASN CA . 51085 1 110 . 1 . 1 27 27 ASN CB C 13 36.919 0.217 . 1 . . . . . 63 ASN CB . 51085 1 111 . 1 . 1 27 27 ASN N N 15 118.478 0.022 . 1 . . . . . 63 ASN N . 51085 1 112 . 1 . 1 28 28 GLN H H 1 7.363 0.002 . 1 . . . . . 64 GLN H . 51085 1 113 . 1 . 1 28 28 GLN C C 13 175.228 0.051 . 1 . . . . . 64 GLN C . 51085 1 114 . 1 . 1 28 28 GLN CA C 13 55.010 0.154 . 1 . . . . . 64 GLN CA . 51085 1 115 . 1 . 1 28 28 GLN CB C 13 32.014 0.209 . 1 . . . . . 64 GLN CB . 51085 1 116 . 1 . 1 28 28 GLN N N 15 114.884 0.024 . 1 . . . . . 64 GLN N . 51085 1 117 . 1 . 1 29 29 LYS H H 1 8.457 0.002 . 1 . . . . . 65 LYS H . 51085 1 118 . 1 . 1 29 29 LYS C C 13 175.511 0.051 . 1 . . . . . 65 LYS C . 51085 1 119 . 1 . 1 29 29 LYS CA C 13 58.250 0.176 . 1 . . . . . 65 LYS CA . 51085 1 120 . 1 . 1 29 29 LYS CB C 13 32.436 0.252 . 1 . . . . . 65 LYS CB . 51085 1 121 . 1 . 1 29 29 LYS N N 15 118.697 0.010 . 1 . . . . . 65 LYS N . 51085 1 122 . 1 . 1 30 30 SER H H 1 7.749 0.002 . 1 . . . . . 66 SER H . 51085 1 123 . 1 . 1 30 30 SER C C 13 172.751 0.036 . 1 . . . . . 66 SER C . 51085 1 124 . 1 . 1 30 30 SER CA C 13 57.644 0.199 . 1 . . . . . 66 SER CA . 51085 1 125 . 1 . 1 30 30 SER CB C 13 65.404 0.175 . 1 . . . . . 66 SER CB . 51085 1 126 . 1 . 1 30 30 SER N N 15 112.867 0.011 . 1 . . . . . 66 SER N . 51085 1 127 . 1 . 1 31 31 CYS H H 1 9.234 0.004 . 1 . . . . . 67 CYS H . 51085 1 128 . 1 . 1 31 31 CYS C C 13 172.657 0.035 . 1 . . . . . 67 CYS C . 51085 1 129 . 1 . 1 31 31 CYS CA C 13 54.016 0.213 . 1 . . . . . 67 CYS CA . 51085 1 130 . 1 . 1 31 31 CYS CB C 13 47.021 0.118 . 1 . . . . . 67 CYS CB . 51085 1 131 . 1 . 1 31 31 CYS N N 15 119.196 0.017 . 1 . . . . . 67 CYS N . 51085 1 132 . 1 . 1 32 32 MET H H 1 8.421 0.003 . 1 . . . . . 68 MET H . 51085 1 133 . 1 . 1 32 32 MET C C 13 178.716 0.064 . 1 . . . . . 68 MET C . 51085 1 134 . 1 . 1 32 32 MET CA C 13 53.482 0.150 . 1 . . . . . 68 MET CA . 51085 1 135 . 1 . 1 32 32 MET CB C 13 32.194 0.200 . 1 . . . . . 68 MET CB . 51085 1 136 . 1 . 1 32 32 MET N N 15 121.359 0.045 . 1 . . . . . 68 MET N . 51085 1 137 . 1 . 1 33 33 SER H H 1 9.236 0.007 . 1 . . . . . 69 SER H . 51085 1 138 . 1 . 1 33 33 SER C C 13 176.085 0.083 . 1 . . . . . 69 SER C . 51085 1 139 . 1 . 1 33 33 SER CA C 13 62.104 0.168 . 1 . . . . . 69 SER CA . 51085 1 140 . 1 . 1 33 33 SER CB C 13 63.520 0.277 . 1 . . . . . 69 SER CB . 51085 1 141 . 1 . 1 33 33 SER N N 15 116.804 0.043 . 1 . . . . . 69 SER N . 51085 1 142 . 1 . 1 34 34 ASN H H 1 8.988 0.003 . 1 . . . . . 70 ASN H . 51085 1 143 . 1 . 1 34 34 ASN C C 13 174.159 0.050 . 1 . . . . . 70 ASN C . 51085 1 144 . 1 . 1 34 34 ASN CA C 13 54.800 0.176 . 1 . . . . . 70 ASN CA . 51085 1 145 . 1 . 1 34 34 ASN CB C 13 37.790 0.202 . 1 . . . . . 70 ASN CB . 51085 1 146 . 1 . 1 34 34 ASN N N 15 118.573 0.026 . 1 . . . . . 70 ASN N . 51085 1 147 . 1 . 1 35 35 CYS H H 1 8.145 0.004 . 1 . . . . . 71 CYS H . 51085 1 148 . 1 . 1 35 35 CYS C C 13 174.793 0.200 . 1 . . . . . 71 CYS C . 51085 1 149 . 1 . 1 35 35 CYS CA C 13 54.005 0.200 . 1 . . . . . 71 CYS CA . 51085 1 150 . 1 . 1 35 35 CYS CB C 13 37.564 0.200 . 1 . . . . . 71 CYS CB . 51085 1 151 . 1 . 1 35 35 CYS N N 15 116.433 0.008 . 1 . . . . . 71 CYS N . 51085 1 152 . 1 . 1 36 36 SER C C 13 173.023 0.037 . 1 . . . . . 72 SER C . 51085 1 153 . 1 . 1 36 36 SER CA C 13 59.206 0.164 . 1 . . . . . 72 SER CA . 51085 1 154 . 1 . 1 36 36 SER CB C 13 63.710 0.140 . 1 . . . . . 72 SER CB . 51085 1 155 . 1 . 1 37 37 ILE H H 1 7.508 0.005 . 1 . . . . . 73 ILE H . 51085 1 156 . 1 . 1 37 37 ILE C C 13 174.500 0.037 . 1 . . . . . 73 ILE C . 51085 1 157 . 1 . 1 37 37 ILE CA C 13 61.694 0.177 . 1 . . . . . 73 ILE CA . 51085 1 158 . 1 . 1 37 37 ILE CB C 13 38.896 0.230 . 1 . . . . . 73 ILE CB . 51085 1 159 . 1 . 1 37 37 ILE N N 15 123.373 0.019 . 1 . . . . . 73 ILE N . 51085 1 160 . 1 . 1 38 38 THR H H 1 8.563 0.005 . 1 . . . . . 74 THR H . 51085 1 161 . 1 . 1 38 38 THR C C 13 174.058 0.053 . 1 . . . . . 74 THR C . 51085 1 162 . 1 . 1 38 38 THR CA C 13 62.636 0.071 . 1 . . . . . 74 THR CA . 51085 1 163 . 1 . 1 38 38 THR CB C 13 70.072 0.063 . 1 . . . . . 74 THR CB . 51085 1 164 . 1 . 1 38 38 THR N N 15 126.460 0.031 . 1 . . . . . 74 THR N . 51085 1 165 . 1 . 1 39 39 SER H H 1 9.019 0.005 . 1 . . . . . 75 SER H . 51085 1 166 . 1 . 1 39 39 SER C C 13 172.896 0.200 . 1 . . . . . 75 SER C . 51085 1 167 . 1 . 1 39 39 SER CA C 13 57.324 0.200 . 1 . . . . . 75 SER CA . 51085 1 168 . 1 . 1 39 39 SER CB C 13 67.265 0.200 . 1 . . . . . 75 SER CB . 51085 1 169 . 1 . 1 39 39 SER N N 15 123.401 0.023 . 1 . . . . . 75 SER N . 51085 1 170 . 1 . 1 40 40 ILE C C 13 175.175 0.049 . 1 . . . . . 76 ILE C . 51085 1 171 . 1 . 1 40 40 ILE CA C 13 64.028 0.200 . 1 . . . . . 76 ILE CA . 51085 1 172 . 1 . 1 40 40 ILE CB C 13 34.735 0.200 . 1 . . . . . 76 ILE CB . 51085 1 173 . 1 . 1 41 41 CYS H H 1 8.017 0.003 . 1 . . . . . 77 CYS H . 51085 1 174 . 1 . 1 41 41 CYS C C 13 180.201 0.200 . 1 . . . . . 77 CYS C . 51085 1 175 . 1 . 1 41 41 CYS CA C 13 55.620 0.200 . 1 . . . . . 77 CYS CA . 51085 1 176 . 1 . 1 41 41 CYS CB C 13 42.017 0.200 . 1 . . . . . 77 CYS CB . 51085 1 177 . 1 . 1 41 41 CYS N N 15 126.190 0.032 . 1 . . . . . 77 CYS N . 51085 1 178 . 1 . 1 44 44 PRO C C 13 175.156 0.200 . 1 . . . . . 80 PRO C . 51085 1 179 . 1 . 1 44 44 PRO CA C 13 65.711 0.001 . 1 . . . . . 80 PRO CA . 51085 1 180 . 1 . 1 44 44 PRO CB C 13 32.613 0.200 . 1 . . . . . 80 PRO CB . 51085 1 181 . 1 . 1 45 45 GLN H H 1 8.518 0.002 . 1 . . . . . 81 GLN H . 51085 1 182 . 1 . 1 45 45 GLN C C 13 176.632 0.041 . 1 . . . . . 81 GLN C . 51085 1 183 . 1 . 1 45 45 GLN CA C 13 57.221 0.124 . 1 . . . . . 81 GLN CA . 51085 1 184 . 1 . 1 45 45 GLN CB C 13 28.379 0.211 . 1 . . . . . 81 GLN CB . 51085 1 185 . 1 . 1 45 45 GLN N N 15 112.324 0.076 . 1 . . . . . 81 GLN N . 51085 1 186 . 1 . 1 46 46 GLU H H 1 7.188 0.003 . 1 . . . . . 82 GLU H . 51085 1 187 . 1 . 1 46 46 GLU C C 13 175.916 0.038 . 1 . . . . . 82 GLU C . 51085 1 188 . 1 . 1 46 46 GLU CA C 13 58.327 0.130 . 1 . . . . . 82 GLU CA . 51085 1 189 . 1 . 1 46 46 GLU CB C 13 30.888 0.224 . 1 . . . . . 82 GLU CB . 51085 1 190 . 1 . 1 46 46 GLU N N 15 116.372 0.035 . 1 . . . . . 82 GLU N . 51085 1 191 . 1 . 1 47 47 VAL H H 1 8.592 0.003 . 1 . . . . . 83 VAL H . 51085 1 192 . 1 . 1 47 47 VAL C C 13 174.588 0.200 . 1 . . . . . 83 VAL C . 51085 1 193 . 1 . 1 47 47 VAL CA C 13 58.619 0.200 . 1 . . . . . 83 VAL CA . 51085 1 194 . 1 . 1 47 47 VAL CB C 13 33.127 0.200 . 1 . . . . . 83 VAL CB . 51085 1 195 . 1 . 1 47 47 VAL N N 15 113.330 0.030 . 1 . . . . . 83 VAL N . 51085 1 196 . 1 . 1 48 48 CYS C C 13 174.949 0.045 . 1 . . . . . 84 CYS C . 51085 1 197 . 1 . 1 48 48 CYS CA C 13 53.207 0.153 . 1 . . . . . 84 CYS CA . 51085 1 198 . 1 . 1 48 48 CYS CB C 13 35.876 0.230 . 1 . . . . . 84 CYS CB . 51085 1 199 . 1 . 1 49 49 VAL H H 1 8.575 0.002 . 1 . . . . . 85 VAL H . 51085 1 200 . 1 . 1 49 49 VAL C C 13 176.255 0.200 . 1 . . . . . 85 VAL C . 51085 1 201 . 1 . 1 49 49 VAL CA C 13 60.665 0.200 . 1 . . . . . 85 VAL CA . 51085 1 202 . 1 . 1 49 49 VAL CB C 13 36.568 0.200 . 1 . . . . . 85 VAL CB . 51085 1 203 . 1 . 1 49 49 VAL N N 15 118.736 0.022 . 1 . . . . . 85 VAL N . 51085 1 204 . 1 . 1 50 50 ALA C C 13 175.817 0.200 . 1 . . . . . 86 ALA C . 51085 1 205 . 1 . 1 50 50 ALA CA C 13 51.295 0.160 . 1 . . . . . 86 ALA CA . 51085 1 206 . 1 . 1 50 50 ALA CB C 13 23.189 0.214 . 1 . . . . . 86 ALA CB . 51085 1 207 . 1 . 1 51 51 VAL H H 1 8.978 0.005 . 1 . . . . . 87 VAL H . 51085 1 208 . 1 . 1 51 51 VAL C C 13 174.813 0.200 . 1 . . . . . 87 VAL C . 51085 1 209 . 1 . 1 51 51 VAL CA C 13 60.964 0.200 . 1 . . . . . 87 VAL CA . 51085 1 210 . 1 . 1 51 51 VAL CB C 13 35.483 0.200 . 1 . . . . . 87 VAL CB . 51085 1 211 . 1 . 1 51 51 VAL N N 15 120.078 0.036 . 1 . . . . . 87 VAL N . 51085 1 212 . 1 . 1 52 52 TRP C C 13 174.110 0.052 . 1 . . . . . 88 TRP C . 51085 1 213 . 1 . 1 52 52 TRP CA C 13 57.294 0.184 . 1 . . . . . 88 TRP CA . 51085 1 214 . 1 . 1 52 52 TRP CB C 13 34.365 0.251 . 1 . . . . . 88 TRP CB . 51085 1 215 . 1 . 1 53 53 ARG H H 1 8.320 0.003 . 1 . . . . . 89 ARG H . 51085 1 216 . 1 . 1 53 53 ARG C C 13 173.057 0.039 . 1 . . . . . 89 ARG C . 51085 1 217 . 1 . 1 53 53 ARG CA C 13 54.974 0.142 . 1 . . . . . 89 ARG CA . 51085 1 218 . 1 . 1 53 53 ARG CB C 13 35.303 0.184 . 1 . . . . . 89 ARG CB . 51085 1 219 . 1 . 1 53 53 ARG N N 15 125.628 0.028 . 1 . . . . . 89 ARG N . 51085 1 220 . 1 . 1 54 54 LYS H H 1 8.457 0.003 . 1 . . . . . 90 LYS H . 51085 1 221 . 1 . 1 54 54 LYS C C 13 175.123 0.049 . 1 . . . . . 90 LYS C . 51085 1 222 . 1 . 1 54 54 LYS CA C 13 55.167 0.183 . 1 . . . . . 90 LYS CA . 51085 1 223 . 1 . 1 54 54 LYS CB C 13 36.101 0.195 . 1 . . . . . 90 LYS CB . 51085 1 224 . 1 . 1 54 54 LYS N N 15 122.544 0.012 . 1 . . . . . 90 LYS N . 51085 1 225 . 1 . 1 55 55 ASN H H 1 8.380 0.002 . 1 . . . . . 91 ASN H . 51085 1 226 . 1 . 1 55 55 ASN C C 13 174.299 0.039 . 1 . . . . . 91 ASN C . 51085 1 227 . 1 . 1 55 55 ASN CA C 13 52.197 0.198 . 1 . . . . . 91 ASN CA . 51085 1 228 . 1 . 1 55 55 ASN CB C 13 40.286 0.197 . 1 . . . . . 91 ASN CB . 51085 1 229 . 1 . 1 55 55 ASN N N 15 125.825 0.009 . 1 . . . . . 91 ASN N . 51085 1 230 . 1 . 1 56 56 ASP H H 1 8.755 0.002 . 1 . . . . . 92 ASP H . 51085 1 231 . 1 . 1 56 56 ASP C C 13 175.708 0.050 . 1 . . . . . 92 ASP C . 51085 1 232 . 1 . 1 56 56 ASP CA C 13 57.042 0.147 . 1 . . . . . 92 ASP CA . 51085 1 233 . 1 . 1 56 56 ASP CB C 13 40.048 0.168 . 1 . . . . . 92 ASP CB . 51085 1 234 . 1 . 1 56 56 ASP N N 15 121.035 0.017 . 1 . . . . . 92 ASP N . 51085 1 235 . 1 . 1 57 57 GLU H H 1 8.448 0.002 . 1 . . . . . 93 GLU H . 51085 1 236 . 1 . 1 57 57 GLU C C 13 176.025 0.009 . 1 . . . . . 93 GLU C . 51085 1 237 . 1 . 1 57 57 GLU CA C 13 57.487 0.196 . 1 . . . . . 93 GLU CA . 51085 1 238 . 1 . 1 57 57 GLU CB C 13 30.827 0.177 . 1 . . . . . 93 GLU CB . 51085 1 239 . 1 . 1 57 57 GLU N N 15 117.237 0.008 . 1 . . . . . 93 GLU N . 51085 1 240 . 1 . 1 58 58 ASN H H 1 8.210 0.003 . 1 . . . . . 94 ASN H . 51085 1 241 . 1 . 1 58 58 ASN C C 13 173.125 0.041 . 1 . . . . . 94 ASN C . 51085 1 242 . 1 . 1 58 58 ASN CA C 13 53.386 0.145 . 1 . . . . . 94 ASN CA . 51085 1 243 . 1 . 1 58 58 ASN CB C 13 41.369 0.188 . 1 . . . . . 94 ASN CB . 51085 1 244 . 1 . 1 58 58 ASN N N 15 117.393 0.030 . 1 . . . . . 94 ASN N . 51085 1 245 . 1 . 1 59 59 ILE H H 1 8.265 0.002 . 1 . . . . . 95 ILE H . 51085 1 246 . 1 . 1 59 59 ILE C C 13 176.447 0.046 . 1 . . . . . 95 ILE C . 51085 1 247 . 1 . 1 59 59 ILE CA C 13 61.033 0.147 . 1 . . . . . 95 ILE CA . 51085 1 248 . 1 . 1 59 59 ILE CB C 13 39.680 0.182 . 1 . . . . . 95 ILE CB . 51085 1 249 . 1 . 1 59 59 ILE N N 15 124.107 0.012 . 1 . . . . . 95 ILE N . 51085 1 250 . 1 . 1 60 60 THR H H 1 8.695 0.002 . 1 . . . . . 96 THR H . 51085 1 251 . 1 . 1 60 60 THR C C 13 172.090 0.050 . 1 . . . . . 96 THR C . 51085 1 252 . 1 . 1 60 60 THR CA C 13 58.739 0.147 . 1 . . . . . 96 THR CA . 51085 1 253 . 1 . 1 60 60 THR CB C 13 73.107 0.177 . 1 . . . . . 96 THR CB . 51085 1 254 . 1 . 1 60 60 THR N N 15 115.805 0.025 . 1 . . . . . 96 THR N . 51085 1 255 . 1 . 1 61 61 LEU H H 1 9.134 0.003 . 1 . . . . . 97 LEU H . 51085 1 256 . 1 . 1 61 61 LEU C C 13 174.715 0.040 . 1 . . . . . 97 LEU C . 51085 1 257 . 1 . 1 61 61 LEU CA C 13 53.494 0.173 . 1 . . . . . 97 LEU CA . 51085 1 258 . 1 . 1 61 61 LEU CB C 13 47.063 0.202 . 1 . . . . . 97 LEU CB . 51085 1 259 . 1 . 1 61 61 LEU N N 15 120.659 0.016 . 1 . . . . . 97 LEU N . 51085 1 260 . 1 . 1 62 62 GLU H H 1 9.703 0.006 . 1 . . . . . 98 GLU H . 51085 1 261 . 1 . 1 62 62 GLU C C 13 176.060 0.044 . 1 . . . . . 98 GLU C . 51085 1 262 . 1 . 1 62 62 GLU CA C 13 53.235 0.067 . 1 . . . . . 98 GLU CA . 51085 1 263 . 1 . 1 62 62 GLU CB C 13 33.178 0.166 . 1 . . . . . 98 GLU CB . 51085 1 264 . 1 . 1 62 62 GLU N N 15 131.475 0.033 . 1 . . . . . 98 GLU N . 51085 1 265 . 1 . 1 63 63 THR H H 1 8.097 0.006 . 1 . . . . . 99 THR H . 51085 1 266 . 1 . 1 63 63 THR C C 13 174.097 0.045 . 1 . . . . . 99 THR C . 51085 1 267 . 1 . 1 63 63 THR CA C 13 58.321 0.104 . 1 . . . . . 99 THR CA . 51085 1 268 . 1 . 1 63 63 THR CB C 13 70.920 0.148 . 1 . . . . . 99 THR CB . 51085 1 269 . 1 . 1 63 63 THR N N 15 116.106 0.045 . 1 . . . . . 99 THR N . 51085 1 270 . 1 . 1 64 64 VAL H H 1 7.503 0.005 . 1 . . . . . 100 VAL H . 51085 1 271 . 1 . 1 64 64 VAL C C 13 175.695 0.200 . 1 . . . . . 100 VAL C . 51085 1 272 . 1 . 1 64 64 VAL CA C 13 59.209 0.200 . 1 . . . . . 100 VAL CA . 51085 1 273 . 1 . 1 64 64 VAL CB C 13 38.070 0.200 . 1 . . . . . 100 VAL CB . 51085 1 274 . 1 . 1 64 64 VAL N N 15 112.461 0.043 . 1 . . . . . 100 VAL N . 51085 1 275 . 1 . 1 65 65 CYS C C 13 175.382 0.200 . 1 . . . . . 101 CYS C . 51085 1 276 . 1 . 1 65 65 CYS CA C 13 57.792 0.214 . 1 . . . . . 101 CYS CA . 51085 1 277 . 1 . 1 65 65 CYS CB C 13 48.216 0.285 . 1 . . . . . 101 CYS CB . 51085 1 278 . 1 . 1 66 66 HIS H H 1 9.413 0.006 . 1 . . . . . 102 HIS H . 51085 1 279 . 1 . 1 66 66 HIS C C 13 172.821 0.035 . 1 . . . . . 102 HIS C . 51085 1 280 . 1 . 1 66 66 HIS CA C 13 56.701 0.121 . 1 . . . . . 102 HIS CA . 51085 1 281 . 1 . 1 66 66 HIS CB C 13 34.238 0.210 . 1 . . . . . 102 HIS CB . 51085 1 282 . 1 . 1 66 66 HIS N N 15 118.417 0.036 . 1 . . . . . 102 HIS N . 51085 1 283 . 1 . 1 67 67 ASP H H 1 7.922 0.004 . 1 . . . . . 103 ASP H . 51085 1 284 . 1 . 1 67 67 ASP C C 13 174.092 0.200 . 1 . . . . . 103 ASP C . 51085 1 285 . 1 . 1 67 67 ASP CA C 13 51.508 0.200 . 1 . . . . . 103 ASP CA . 51085 1 286 . 1 . 1 67 67 ASP CB C 13 41.514 0.200 . 1 . . . . . 103 ASP CB . 51085 1 287 . 1 . 1 67 67 ASP N N 15 128.822 0.043 . 1 . . . . . 103 ASP N . 51085 1 288 . 1 . 1 68 68 PRO C C 13 177.376 0.047 . 1 . . . . . 104 PRO C . 51085 1 289 . 1 . 1 68 68 PRO CA C 13 64.632 0.177 . 1 . . . . . 104 PRO CA . 51085 1 290 . 1 . 1 68 68 PRO CB C 13 32.294 0.200 . 1 . . . . . 104 PRO CB . 51085 1 291 . 1 . 1 69 69 LYS H H 1 8.477 0.002 . 1 . . . . . 105 LYS H . 51085 1 292 . 1 . 1 69 69 LYS C C 13 176.441 0.042 . 1 . . . . . 105 LYS C . 51085 1 293 . 1 . 1 69 69 LYS CA C 13 57.927 0.229 . 1 . . . . . 105 LYS CA . 51085 1 294 . 1 . 1 69 69 LYS CB C 13 32.310 0.251 . 1 . . . . . 105 LYS CB . 51085 1 295 . 1 . 1 69 69 LYS N N 15 122.099 0.014 . 1 . . . . . 105 LYS N . 51085 1 296 . 1 . 1 70 70 LEU H H 1 8.103 0.003 . 1 . . . . . 106 LEU H . 51085 1 297 . 1 . 1 70 70 LEU C C 13 176.202 0.200 . 1 . . . . . 106 LEU C . 51085 1 298 . 1 . 1 70 70 LEU CA C 13 51.683 0.200 . 1 . . . . . 106 LEU CA . 51085 1 299 . 1 . 1 70 70 LEU CB C 13 42.654 0.200 . 1 . . . . . 106 LEU CB . 51085 1 300 . 1 . 1 70 70 LEU N N 15 120.184 0.015 . 1 . . . . . 106 LEU N . 51085 1 301 . 1 . 1 71 71 PRO C C 13 175.462 0.200 . 1 . . . . . 107 PRO C . 51085 1 302 . 1 . 1 71 71 PRO CA C 13 63.329 0.218 . 1 . . . . . 107 PRO CA . 51085 1 303 . 1 . 1 71 71 PRO CB C 13 32.519 0.238 . 1 . . . . . 107 PRO CB . 51085 1 304 . 1 . 1 72 72 TYR H H 1 9.404 0.005 . 1 . . . . . 108 TYR H . 51085 1 305 . 1 . 1 72 72 TYR C C 13 175.291 0.044 . 1 . . . . . 108 TYR C . 51085 1 306 . 1 . 1 72 72 TYR CA C 13 58.590 0.117 . 1 . . . . . 108 TYR CA . 51085 1 307 . 1 . 1 72 72 TYR CB C 13 41.421 0.228 . 1 . . . . . 108 TYR CB . 51085 1 308 . 1 . 1 72 72 TYR N N 15 122.894 0.037 . 1 . . . . . 108 TYR N . 51085 1 309 . 1 . 1 73 73 HIS H H 1 8.548 0.004 . 1 . . . . . 109 HIS H . 51085 1 310 . 1 . 1 73 73 HIS C C 13 173.370 0.079 . 1 . . . . . 109 HIS C . 51085 1 311 . 1 . 1 73 73 HIS CA C 13 57.475 0.239 . 1 . . . . . 109 HIS CA . 51085 1 312 . 1 . 1 73 73 HIS CB C 13 27.211 0.218 . 1 . . . . . 109 HIS CB . 51085 1 313 . 1 . 1 73 73 HIS N N 15 123.047 0.020 . 1 . . . . . 109 HIS N . 51085 1 314 . 1 . 1 74 74 ASP H H 1 8.220 0.004 . 1 . . . . . 110 ASP H . 51085 1 315 . 1 . 1 74 74 ASP C C 13 174.681 0.043 . 1 . . . . . 110 ASP C . 51085 1 316 . 1 . 1 74 74 ASP CA C 13 56.832 0.090 . 1 . . . . . 110 ASP CA . 51085 1 317 . 1 . 1 74 74 ASP CB C 13 39.964 0.211 . 1 . . . . . 110 ASP CB . 51085 1 318 . 1 . 1 74 74 ASP N N 15 105.478 0.012 . 1 . . . . . 110 ASP N . 51085 1 319 . 1 . 1 75 75 PHE H H 1 7.865 0.003 . 1 . . . . . 111 PHE H . 51085 1 320 . 1 . 1 75 75 PHE C C 13 174.770 0.044 . 1 . . . . . 111 PHE C . 51085 1 321 . 1 . 1 75 75 PHE CA C 13 57.634 0.193 . 1 . . . . . 111 PHE CA . 51085 1 322 . 1 . 1 75 75 PHE CB C 13 42.137 0.203 . 1 . . . . . 111 PHE CB . 51085 1 323 . 1 . 1 75 75 PHE N N 15 118.618 0.008 . 1 . . . . . 111 PHE N . 51085 1 324 . 1 . 1 76 76 ILE H H 1 8.517 0.002 . 1 . . . . . 112 ILE H . 51085 1 325 . 1 . 1 76 76 ILE C C 13 177.377 0.047 . 1 . . . . . 112 ILE C . 51085 1 326 . 1 . 1 76 76 ILE CA C 13 59.631 0.192 . 1 . . . . . 112 ILE CA . 51085 1 327 . 1 . 1 76 76 ILE CB C 13 38.046 0.142 . 1 . . . . . 112 ILE CB . 51085 1 328 . 1 . 1 76 76 ILE N N 15 121.263 0.014 . 1 . . . . . 112 ILE N . 51085 1 329 . 1 . 1 77 77 LEU H H 1 9.493 0.002 . 1 . . . . . 113 LEU H . 51085 1 330 . 1 . 1 77 77 LEU C C 13 176.864 0.053 . 1 . . . . . 113 LEU C . 51085 1 331 . 1 . 1 77 77 LEU CA C 13 54.451 0.142 . 1 . . . . . 113 LEU CA . 51085 1 332 . 1 . 1 77 77 LEU CB C 13 39.489 0.191 . 1 . . . . . 113 LEU CB . 51085 1 333 . 1 . 1 77 77 LEU N N 15 129.494 0.031 . 1 . . . . . 113 LEU N . 51085 1 334 . 1 . 1 78 78 GLU H H 1 8.474 0.002 . 1 . . . . . 114 GLU H . 51085 1 335 . 1 . 1 78 78 GLU C C 13 176.365 0.040 . 1 . . . . . 114 GLU C . 51085 1 336 . 1 . 1 78 78 GLU CA C 13 57.536 0.179 . 1 . . . . . 114 GLU CA . 51085 1 337 . 1 . 1 78 78 GLU CB C 13 30.639 0.261 . 1 . . . . . 114 GLU CB . 51085 1 338 . 1 . 1 78 78 GLU N N 15 123.915 0.018 . 1 . . . . . 114 GLU N . 51085 1 339 . 1 . 1 79 79 ASP H H 1 9.309 0.005 . 1 . . . . . 115 ASP H . 51085 1 340 . 1 . 1 79 79 ASP C C 13 175.104 0.049 . 1 . . . . . 115 ASP C . 51085 1 341 . 1 . 1 79 79 ASP CA C 13 53.303 0.139 . 1 . . . . . 115 ASP CA . 51085 1 342 . 1 . 1 79 79 ASP CB C 13 40.101 0.222 . 1 . . . . . 115 ASP CB . 51085 1 343 . 1 . 1 79 79 ASP N N 15 118.199 0.013 . 1 . . . . . 115 ASP N . 51085 1 344 . 1 . 1 80 80 ALA H H 1 7.032 0.002 . 1 . . . . . 116 ALA H . 51085 1 345 . 1 . 1 80 80 ALA C C 13 177.510 0.042 . 1 . . . . . 116 ALA C . 51085 1 346 . 1 . 1 80 80 ALA CA C 13 55.538 0.308 . 1 . . . . . 116 ALA CA . 51085 1 347 . 1 . 1 80 80 ALA CB C 13 19.728 0.186 . 1 . . . . . 116 ALA CB . 51085 1 348 . 1 . 1 80 80 ALA N N 15 119.991 0.009 . 1 . . . . . 116 ALA N . 51085 1 349 . 1 . 1 81 81 ALA H H 1 8.116 0.002 . 1 . . . . . 117 ALA H . 51085 1 350 . 1 . 1 81 81 ALA C C 13 178.263 0.048 . 1 . . . . . 117 ALA C . 51085 1 351 . 1 . 1 81 81 ALA CA C 13 52.697 0.167 . 1 . . . . . 117 ALA CA . 51085 1 352 . 1 . 1 81 81 ALA CB C 13 18.866 0.226 . 1 . . . . . 117 ALA CB . 51085 1 353 . 1 . 1 81 81 ALA N N 15 116.743 0.019 . 1 . . . . . 117 ALA N . 51085 1 354 . 1 . 1 82 82 SER H H 1 8.405 0.002 . 1 . . . . . 118 SER H . 51085 1 355 . 1 . 1 82 82 SER C C 13 174.621 0.200 . 1 . . . . . 118 SER C . 51085 1 356 . 1 . 1 82 82 SER CA C 13 56.631 0.200 . 1 . . . . . 118 SER CA . 51085 1 357 . 1 . 1 82 82 SER CB C 13 65.089 0.200 . 1 . . . . . 118 SER CB . 51085 1 358 . 1 . 1 82 82 SER N N 15 116.779 0.018 . 1 . . . . . 118 SER N . 51085 1 359 . 1 . 1 83 83 PRO C C 13 176.805 0.200 . 1 . . . . . 119 PRO C . 51085 1 360 . 1 . 1 83 83 PRO CA C 13 65.144 0.200 . 1 . . . . . 119 PRO CA . 51085 1 361 . 1 . 1 83 83 PRO CB C 13 32.600 0.200 . 1 . . . . . 119 PRO CB . 51085 1 362 . 1 . 1 84 84 LYS H H 1 7.405 0.002 . 1 . . . . . 120 LYS H . 51085 1 363 . 1 . 1 84 84 LYS C C 13 174.276 0.200 . 1 . . . . . 120 LYS C . 51085 1 364 . 1 . 1 84 84 LYS CA C 13 54.085 0.200 . 1 . . . . . 120 LYS CA . 51085 1 365 . 1 . 1 84 84 LYS CB C 13 36.055 0.200 . 1 . . . . . 120 LYS CB . 51085 1 366 . 1 . 1 84 84 LYS N N 15 114.920 0.009 . 1 . . . . . 120 LYS N . 51085 1 367 . 1 . 1 88 88 LYS CA C 13 54.582 0.158 . 1 . . . . . 124 LYS CA . 51085 1 368 . 1 . 1 88 88 LYS CB C 13 35.403 0.133 . 1 . . . . . 124 LYS CB . 51085 1 369 . 1 . 1 89 89 GLU H H 1 8.618 0.003 . 1 . . . . . 125 GLU H . 51085 1 370 . 1 . 1 89 89 GLU C C 13 175.726 0.050 . 1 . . . . . 125 GLU C . 51085 1 371 . 1 . 1 89 89 GLU CA C 13 57.117 0.168 . 1 . . . . . 125 GLU CA . 51085 1 372 . 1 . 1 89 89 GLU CB C 13 30.339 0.229 . 1 . . . . . 125 GLU CB . 51085 1 373 . 1 . 1 89 89 GLU N N 15 125.134 0.036 . 1 . . . . . 125 GLU N . 51085 1 374 . 1 . 1 90 90 LYS H H 1 8.657 0.003 . 1 . . . . . 126 LYS H . 51085 1 375 . 1 . 1 90 90 LYS C C 13 174.705 0.040 . 1 . . . . . 126 LYS C . 51085 1 376 . 1 . 1 90 90 LYS CA C 13 52.454 0.182 . 1 . . . . . 126 LYS CA . 51085 1 377 . 1 . 1 90 90 LYS CB C 13 32.339 0.195 . 1 . . . . . 126 LYS CB . 51085 1 378 . 1 . 1 90 90 LYS N N 15 126.521 0.027 . 1 . . . . . 126 LYS N . 51085 1 379 . 1 . 1 91 91 LYS H H 1 8.145 0.002 . 1 . . . . . 127 LYS H . 51085 1 380 . 1 . 1 91 91 LYS C C 13 175.259 0.052 . 1 . . . . . 127 LYS C . 51085 1 381 . 1 . 1 91 91 LYS CA C 13 56.086 0.155 . 1 . . . . . 127 LYS CA . 51085 1 382 . 1 . 1 91 91 LYS CB C 13 33.792 0.211 . 1 . . . . . 127 LYS CB . 51085 1 383 . 1 . 1 91 91 LYS N N 15 121.178 0.009 . 1 . . . . . 127 LYS N . 51085 1 384 . 1 . 1 92 92 LYS H H 1 8.892 0.003 . 1 . . . . . 128 LYS H . 51085 1 385 . 1 . 1 92 92 LYS C C 13 173.290 0.200 . 1 . . . . . 128 LYS C . 51085 1 386 . 1 . 1 92 92 LYS CA C 13 53.569 0.200 . 1 . . . . . 128 LYS CA . 51085 1 387 . 1 . 1 92 92 LYS CB C 13 34.561 0.200 . 1 . . . . . 128 LYS CB . 51085 1 388 . 1 . 1 92 92 LYS N N 15 126.012 0.010 . 1 . . . . . 128 LYS N . 51085 1 389 . 1 . 1 93 93 PRO C C 13 178.081 0.046 . 1 . . . . . 129 PRO C . 51085 1 390 . 1 . 1 93 93 PRO CA C 13 65.010 0.229 . 1 . . . . . 129 PRO CA . 51085 1 391 . 1 . 1 93 93 PRO CB C 13 31.592 0.272 . 1 . . . . . 129 PRO CB . 51085 1 392 . 1 . 1 94 94 GLY H H 1 8.713 0.003 . 1 . . . . . 130 GLY H . 51085 1 393 . 1 . 1 94 94 GLY C C 13 173.753 0.051 . 1 . . . . . 130 GLY C . 51085 1 394 . 1 . 1 94 94 GLY CA C 13 45.988 0.002 . 1 . . . . . 130 GLY CA . 51085 1 395 . 1 . 1 94 94 GLY N N 15 111.696 0.015 . 1 . . . . . 130 GLY N . 51085 1 396 . 1 . 1 95 95 GLU H H 1 8.019 0.002 . 1 . . . . . 131 GLU H . 51085 1 397 . 1 . 1 95 95 GLU C C 13 174.049 0.046 . 1 . . . . . 131 GLU C . 51085 1 398 . 1 . 1 95 95 GLU CA C 13 56.179 0.182 . 1 . . . . . 131 GLU CA . 51085 1 399 . 1 . 1 95 95 GLU CB C 13 33.559 0.194 . 1 . . . . . 131 GLU CB . 51085 1 400 . 1 . 1 95 95 GLU N N 15 118.351 0.012 . 1 . . . . . 131 GLU N . 51085 1 401 . 1 . 1 96 96 THR H H 1 8.591 0.003 . 1 . . . . . 132 THR H . 51085 1 402 . 1 . 1 96 96 THR C C 13 173.199 0.042 . 1 . . . . . 132 THR C . 51085 1 403 . 1 . 1 96 96 THR CA C 13 62.529 0.146 . 1 . . . . . 132 THR CA . 51085 1 404 . 1 . 1 96 96 THR CB C 13 70.650 0.155 . 1 . . . . . 132 THR CB . 51085 1 405 . 1 . 1 96 96 THR N N 15 118.590 0.005 . 1 . . . . . 132 THR N . 51085 1 406 . 1 . 1 97 97 PHE H H 1 9.159 0.003 . 1 . . . . . 133 PHE H . 51085 1 407 . 1 . 1 97 97 PHE C C 13 172.306 0.006 . 1 . . . . . 133 PHE C . 51085 1 408 . 1 . 1 97 97 PHE CA C 13 57.065 0.171 . 1 . . . . . 133 PHE CA . 51085 1 409 . 1 . 1 97 97 PHE CB C 13 42.047 0.182 . 1 . . . . . 133 PHE CB . 51085 1 410 . 1 . 1 97 97 PHE N N 15 127.255 0.030 . 1 . . . . . 133 PHE N . 51085 1 411 . 1 . 1 98 98 PHE H H 1 9.669 0.007 . 1 . . . . . 134 PHE H . 51085 1 412 . 1 . 1 98 98 PHE C C 13 174.043 0.200 . 1 . . . . . 134 PHE C . 51085 1 413 . 1 . 1 98 98 PHE CA C 13 56.539 0.200 . 1 . . . . . 134 PHE CA . 51085 1 414 . 1 . 1 98 98 PHE CB C 13 44.001 0.200 . 1 . . . . . 134 PHE CB . 51085 1 415 . 1 . 1 98 98 PHE N N 15 123.698 0.033 . 1 . . . . . 134 PHE N . 51085 1 416 . 1 . 1 101 101 SER C C 13 171.489 0.200 . 1 . . . . . 137 SER C . 51085 1 417 . 1 . 1 101 101 SER CA C 13 57.953 0.200 . 1 . . . . . 137 SER CA . 51085 1 418 . 1 . 1 101 101 SER CB C 13 68.988 0.200 . 1 . . . . . 137 SER CB . 51085 1 419 . 1 . 1 102 102 CYS H H 1 8.737 0.002 . 1 . . . . . 138 CYS H . 51085 1 420 . 1 . 1 102 102 CYS C C 13 174.797 0.047 . 1 . . . . . 138 CYS C . 51085 1 421 . 1 . 1 102 102 CYS CA C 13 54.882 0.174 . 1 . . . . . 138 CYS CA . 51085 1 422 . 1 . 1 102 102 CYS CB C 13 46.565 0.247 . 1 . . . . . 138 CYS CB . 51085 1 423 . 1 . 1 102 102 CYS N N 15 110.311 0.034 . 1 . . . . . 138 CYS N . 51085 1 424 . 1 . 1 103 103 SER H H 1 8.762 0.006 . 1 . . . . . 139 SER H . 51085 1 425 . 1 . 1 103 103 SER C C 13 174.459 0.200 . 1 . . . . . 139 SER C . 51085 1 426 . 1 . 1 103 103 SER CA C 13 57.451 0.200 . 1 . . . . . 139 SER CA . 51085 1 427 . 1 . 1 103 103 SER CB C 13 63.752 0.171 . 1 . . . . . 139 SER CB . 51085 1 428 . 1 . 1 103 103 SER N N 15 113.422 0.036 . 1 . . . . . 139 SER N . 51085 1 429 . 1 . 1 104 104 SER H H 1 7.495 0.002 . 1 . . . . . 140 SER H . 51085 1 430 . 1 . 1 104 104 SER C C 13 174.368 0.038 . 1 . . . . . 140 SER C . 51085 1 431 . 1 . 1 104 104 SER CA C 13 57.926 0.034 . 1 . . . . . 140 SER CA . 51085 1 432 . 1 . 1 104 104 SER CB C 13 66.404 0.018 . 1 . . . . . 140 SER CB . 51085 1 433 . 1 . 1 104 104 SER N N 15 114.773 0.011 . 1 . . . . . 140 SER N . 51085 1 434 . 1 . 1 105 105 ASP H H 1 8.811 0.004 . 1 . . . . . 141 ASP H . 51085 1 435 . 1 . 1 105 105 ASP C C 13 177.577 0.006 . 1 . . . . . 141 ASP C . 51085 1 436 . 1 . 1 105 105 ASP CA C 13 56.828 0.017 . 1 . . . . . 141 ASP CA . 51085 1 437 . 1 . 1 105 105 ASP CB C 13 40.850 0.047 . 1 . . . . . 141 ASP CB . 51085 1 438 . 1 . 1 105 105 ASP N N 15 123.809 0.026 . 1 . . . . . 141 ASP N . 51085 1 439 . 1 . 1 106 106 GLU H H 1 9.633 0.007 . 1 . . . . . 142 GLU H . 51085 1 440 . 1 . 1 106 106 GLU C C 13 177.085 0.200 . 1 . . . . . 142 GLU C . 51085 1 441 . 1 . 1 106 106 GLU CA C 13 58.610 0.200 . 1 . . . . . 142 GLU CA . 51085 1 442 . 1 . 1 106 106 GLU CB C 13 28.191 0.200 . 1 . . . . . 142 GLU CB . 51085 1 443 . 1 . 1 106 106 GLU N N 15 114.054 0.035 . 1 . . . . . 142 GLU N . 51085 1 444 . 1 . 1 107 107 CYS C C 13 174.131 0.200 . 1 . . . . . 143 CYS C . 51085 1 445 . 1 . 1 107 107 CYS CA C 13 59.458 0.200 . 1 . . . . . 143 CYS CA . 51085 1 446 . 1 . 1 107 107 CYS CB C 13 47.373 0.200 . 1 . . . . . 143 CYS CB . 51085 1 447 . 1 . 1 108 108 ASN H H 1 8.065 0.003 . 1 . . . . . 144 ASN H . 51085 1 448 . 1 . 1 108 108 ASN C C 13 170.808 0.048 . 1 . . . . . 144 ASN C . 51085 1 449 . 1 . 1 108 108 ASN CA C 13 52.564 0.234 . 1 . . . . . 144 ASN CA . 51085 1 450 . 1 . 1 108 108 ASN CB C 13 36.426 0.230 . 1 . . . . . 144 ASN CB . 51085 1 451 . 1 . 1 108 108 ASN N N 15 116.658 0.021 . 1 . . . . . 144 ASN N . 51085 1 452 . 1 . 1 109 109 ASP H H 1 7.459 0.003 . 1 . . . . . 145 ASP H . 51085 1 453 . 1 . 1 109 109 ASP C C 13 174.921 0.050 . 1 . . . . . 145 ASP C . 51085 1 454 . 1 . 1 109 109 ASP CA C 13 55.280 0.135 . 1 . . . . . 145 ASP CA . 51085 1 455 . 1 . 1 109 109 ASP CB C 13 43.946 0.214 . 1 . . . . . 145 ASP CB . 51085 1 456 . 1 . 1 109 109 ASP N N 15 111.420 0.026 . 1 . . . . . 145 ASP N . 51085 1 457 . 1 . 1 110 110 ASN H H 1 7.174 0.002 . 1 . . . . . 146 ASN H . 51085 1 458 . 1 . 1 110 110 ASN HD21 H 1 7.560 0.003 . 1 . . . . . 146 ASN HD21 . 51085 1 459 . 1 . 1 110 110 ASN HD22 H 1 6.848 0.003 . 1 . . . . . 146 ASN HD22 . 51085 1 460 . 1 . 1 110 110 ASN C C 13 172.927 0.200 . 1 . . . . . 146 ASN C . 51085 1 461 . 1 . 1 110 110 ASN CA C 13 51.985 0.030 . 1 . . . . . 146 ASN CA . 51085 1 462 . 1 . 1 110 110 ASN CB C 13 39.580 0.053 . 1 . . . . . 146 ASN CB . 51085 1 463 . 1 . 1 110 110 ASN CG C 13 177.013 0.007 . 1 . . . . . 146 ASN CG . 51085 1 464 . 1 . 1 110 110 ASN N N 15 114.995 0.018 . 1 . . . . . 146 ASN N . 51085 1 465 . 1 . 1 110 110 ASN ND2 N 15 112.564 0.098 . 1 . . . . . 146 ASN ND2 . 51085 1 466 . 1 . 1 112 112 ILE C C 13 174.945 0.053 . 1 . . . . . 148 ILE C . 51085 1 467 . 1 . 1 112 112 ILE CA C 13 61.355 0.200 . 1 . . . . . 148 ILE CA . 51085 1 468 . 1 . 1 113 113 PHE H H 1 8.636 0.002 . 1 . . . . . 149 PHE H . 51085 1 469 . 1 . 1 113 113 PHE C C 13 176.045 0.046 . 1 . . . . . 149 PHE C . 51085 1 470 . 1 . 1 113 113 PHE CA C 13 59.098 0.169 . 1 . . . . . 149 PHE CA . 51085 1 471 . 1 . 1 113 113 PHE CB C 13 39.942 0.194 . 1 . . . . . 149 PHE CB . 51085 1 472 . 1 . 1 113 113 PHE N N 15 124.594 0.037 . 1 . . . . . 149 PHE N . 51085 1 473 . 1 . 1 114 114 SER H H 1 8.151 0.002 . 1 . . . . . 150 SER H . 51085 1 474 . 1 . 1 114 114 SER C C 13 173.648 0.053 . 1 . . . . . 150 SER C . 51085 1 475 . 1 . 1 114 114 SER CA C 13 57.902 0.171 . 1 . . . . . 150 SER CA . 51085 1 476 . 1 . 1 114 114 SER CB C 13 64.702 0.208 . 1 . . . . . 150 SER CB . 51085 1 477 . 1 . 1 114 114 SER N N 15 114.443 0.022 . 1 . . . . . 150 SER N . 51085 1 478 . 1 . 1 115 115 GLU H H 1 8.655 0.002 . 1 . . . . . 151 GLU H . 51085 1 479 . 1 . 1 115 115 GLU C C 13 176.092 0.044 . 1 . . . . . 151 GLU C . 51085 1 480 . 1 . 1 115 115 GLU CA C 13 57.208 0.161 . 1 . . . . . 151 GLU CA . 51085 1 481 . 1 . 1 115 115 GLU CB C 13 30.865 0.226 . 1 . . . . . 151 GLU CB . 51085 1 482 . 1 . 1 115 115 GLU N N 15 123.918 0.006 . 1 . . . . . 151 GLU N . 51085 1 483 . 1 . 1 116 116 GLU H H 1 8.337 0.002 . 1 . . . . . 152 GLU H . 51085 1 484 . 1 . 1 116 116 GLU C C 13 175.936 0.040 . 1 . . . . . 152 GLU C . 51085 1 485 . 1 . 1 116 116 GLU CA C 13 56.881 0.152 . 1 . . . . . 152 GLU CA . 51085 1 486 . 1 . 1 116 116 GLU CB C 13 30.496 0.213 . 1 . . . . . 152 GLU CB . 51085 1 487 . 1 . 1 116 116 GLU N N 15 121.196 0.006 . 1 . . . . . 152 GLU N . 51085 1 488 . 1 . 1 117 117 TYR H H 1 8.053 0.002 . 1 . . . . . 153 TYR H . 51085 1 489 . 1 . 1 117 117 TYR C C 13 175.277 0.055 . 1 . . . . . 153 TYR C . 51085 1 490 . 1 . 1 117 117 TYR CA C 13 57.925 0.160 . 1 . . . . . 153 TYR CA . 51085 1 491 . 1 . 1 117 117 TYR CB C 13 39.034 0.228 . 1 . . . . . 153 TYR CB . 51085 1 492 . 1 . 1 117 117 TYR N N 15 120.673 0.003 . 1 . . . . . 153 TYR N . 51085 1 493 . 1 . 1 118 118 ASN H H 1 8.248 0.002 . 1 . . . . . 154 ASN H . 51085 1 494 . 1 . 1 118 118 ASN C C 13 175.143 0.049 . 1 . . . . . 154 ASN C . 51085 1 495 . 1 . 1 118 118 ASN CA C 13 53.433 0.177 . 1 . . . . . 154 ASN CA . 51085 1 496 . 1 . 1 118 118 ASN CB C 13 39.320 0.213 . 1 . . . . . 154 ASN CB . 51085 1 497 . 1 . 1 118 118 ASN N N 15 120.657 0.007 . 1 . . . . . 154 ASN N . 51085 1 498 . 1 . 1 119 119 THR H H 1 8.073 0.002 . 1 . . . . . 155 THR H . 51085 1 499 . 1 . 1 119 119 THR C C 13 174.504 0.040 . 1 . . . . . 155 THR C . 51085 1 500 . 1 . 1 119 119 THR CA C 13 62.044 0.142 . 1 . . . . . 155 THR CA . 51085 1 501 . 1 . 1 119 119 THR CB C 13 69.846 0.162 . 1 . . . . . 155 THR CB . 51085 1 502 . 1 . 1 119 119 THR N N 15 114.215 0.007 . 1 . . . . . 155 THR N . 51085 1 503 . 1 . 1 120 120 SER H H 1 8.214 0.002 . 1 . . . . . 156 SER H . 51085 1 504 . 1 . 1 120 120 SER C C 13 173.616 0.005 . 1 . . . . . 156 SER C . 51085 1 505 . 1 . 1 120 120 SER CA C 13 58.607 0.120 . 1 . . . . . 156 SER CA . 51085 1 506 . 1 . 1 120 120 SER CB C 13 64.094 0.165 . 1 . . . . . 156 SER CB . 51085 1 507 . 1 . 1 120 120 SER N N 15 117.623 0.005 . 1 . . . . . 156 SER N . 51085 1 508 . 1 . 1 121 121 ASN H H 1 8.334 0.002 . 1 . . . . . 157 ASN H . 51085 1 509 . 1 . 1 121 121 ASN C C 13 173.048 0.200 . 1 . . . . . 157 ASN C . 51085 1 510 . 1 . 1 121 121 ASN CA C 13 51.643 0.200 . 1 . . . . . 157 ASN CA . 51085 1 511 . 1 . 1 121 121 ASN CB C 13 39.155 0.200 . 1 . . . . . 157 ASN CB . 51085 1 512 . 1 . 1 121 121 ASN N N 15 121.478 0.011 . 1 . . . . . 157 ASN N . 51085 1 513 . 1 . 1 122 122 PRO C C 13 175.894 0.112 . 1 . . . . . 158 PRO C . 51085 1 514 . 1 . 1 122 122 PRO CA C 13 63.873 0.200 . 1 . . . . . 158 PRO CA . 51085 1 515 . 1 . 1 122 122 PRO CB C 13 32.458 0.200 . 1 . . . . . 158 PRO CB . 51085 1 516 . 1 . 1 123 123 ASP H H 1 7.852 0.002 . 1 . . . . . 159 ASP H . 51085 1 517 . 1 . 1 123 123 ASP C C 13 175.679 0.200 . 1 . . . . . 159 ASP C . 51085 1 518 . 1 . 1 123 123 ASP CA C 13 55.834 0.200 . 1 . . . . . 159 ASP CA . 51085 1 519 . 1 . 1 123 123 ASP CB C 13 42.152 0.200 . 1 . . . . . 159 ASP CB . 51085 1 520 . 1 . 1 123 123 ASP N N 15 125.644 0.004 . 1 . . . . . 159 ASP N . 51085 1 stop_ save_