data_51084 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51084 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Domain 3 of Heligmosomoides polygyrus protein Transforming Growth Factor Beta Mimic 1 (TGM-1 D3) as bound to Transforming Growth Factor Beta Receptor 2 (TbRII) ; _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 51084 2 Chang-Hyeock Byeon . . . 0000-0001-9997-7708 51084 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' . 51084 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51084 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 231 51084 '15N chemical shifts' 74 51084 '1H chemical shifts' 73 51084 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' 51084 1 . . 2021-09-18 2021-09-14 original author 'original release' 51084 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51083 'TGM-1 D3' 51084 BMRB 51085 'TbRII bound to TGM-1 D3' 51084 BMRB 51086 'TbRI bound to TGM-1 D2' 51084 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51084 _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. . . . 51084 1 2 Chang-Hyeock Byeon C. H. . . 51084 1 3 Cynthia Hinck C. S. . . 51084 1 4 Kyle Cunningham K. . . . 51084 1 5 Tiffany Campion T. . . . 51084 1 6 Danielle Smyth D. J. . . 51084 1 7 Rick Maizels R. M. . . 51084 1 8 Andrew Hinck A. P. . . 51084 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'TGF-B, TGF-B mimic, TGM, H. polygyrus, parasite' 51084 1 'molecular mimicry, regulatory T-cell, immune suppression' 51084 1 'nuclear magnetic resonance, isothermal titration calorimetry, surface plasmon resonance' 51084 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51084 _Assembly.ID 1 _Assembly.Name 'TGM-1 D3 bound to TbRII' _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 23759 _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 D3 1 $entity_1 . . yes native no no . . . 51084 1 2 RII 2 $entity_2 . . no native no no . . . 51084 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 6 6 SG . 1 . 1 CYS 67 67 SG . . . . . . . . . . . . 51084 1 2 disulfide single . 1 . 1 CYS 51 51 SG . 1 . 1 CYS 87 87 SG . . . . . . . . . . . . 51084 1 3 disulfide single . 2 . 2 CYS 15 15 SG . 2 . 2 CYS 48 48 SG . . . . . . . . . . . . 51084 1 4 disulfide single . 2 . 2 CYS 18 18 SG . 2 . 2 CYS 35 35 SG . . . . . . . . . . . . 51084 1 5 disulfide single . 2 . 2 CYS 41 41 SG . 2 . 2 CYS 65 65 SG . . . . . . . . . . . . 51084 1 6 disulfide single . 2 . 2 CYS 31 31 SG . 2 . 2 CYS 25 25 SG . . . . . . . . . . . . 51084 1 7 disulfide single . 2 . 2 CYS 85 85 SG . 2 . 2 CYS 100 100 SG . . . . . . . . . . . . 51084 1 8 disulfide single . 2 . 2 CYS 102 102 SG . 2 . 2 CYS 107 107 SG . . . . . . . . . . . . 51084 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' 51084 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51084 _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 ; 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 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9801 _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_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 . 51084 1 2 174 SER . 51084 1 3 175 GLY . 51084 1 4 176 THR . 51084 1 5 177 GLY . 51084 1 6 178 CYS . 51084 1 7 179 PRO . 51084 1 8 180 PRO . 51084 1 9 181 LEU . 51084 1 10 182 PRO . 51084 1 11 183 ASP . 51084 1 12 184 ASP . 51084 1 13 185 GLY . 51084 1 14 186 ILE . 51084 1 15 187 VAL . 51084 1 16 188 PHE . 51084 1 17 189 TYR . 51084 1 18 190 GLU . 51084 1 19 191 TYR . 51084 1 20 192 TYR . 51084 1 21 193 GLY . 51084 1 22 194 TYR . 51084 1 23 195 ALA . 51084 1 24 196 GLY . 51084 1 25 197 ASP . 51084 1 26 198 ARG . 51084 1 27 199 HIS . 51084 1 28 200 THR . 51084 1 29 201 VAL . 51084 1 30 202 GLY . 51084 1 31 203 PRO . 51084 1 32 204 VAL . 51084 1 33 205 VAL . 51084 1 34 206 THR . 51084 1 35 207 LYS . 51084 1 36 208 ASP . 51084 1 37 209 SER . 51084 1 38 210 SER . 51084 1 39 211 GLY . 51084 1 40 212 ASN . 51084 1 41 213 TYR . 51084 1 42 214 PRO . 51084 1 43 215 SER . 51084 1 44 216 PRO . 51084 1 45 217 THR . 51084 1 46 218 HIS . 51084 1 47 219 ALA . 51084 1 48 220 ARG . 51084 1 49 221 ARG . 51084 1 50 222 ARG . 51084 1 51 223 CYS . 51084 1 52 224 ARG . 51084 1 53 225 ALA . 51084 1 54 226 LEU . 51084 1 55 227 SER . 51084 1 56 228 GLN . 51084 1 57 229 GLU . 51084 1 58 230 ALA . 51084 1 59 231 ASP . 51084 1 60 232 PRO . 51084 1 61 233 GLY . 51084 1 62 234 GLU . 51084 1 63 235 PHE . 51084 1 64 236 VAL . 51084 1 65 237 ALA . 51084 1 66 238 ILE . 51084 1 67 239 CYS . 51084 1 68 240 TYR . 51084 1 69 241 LYS . 51084 1 70 242 SER . 51084 1 71 243 GLY . 51084 1 72 244 THR . 51084 1 73 245 THR . 51084 1 74 246 GLY . 51084 1 75 247 GLU . 51084 1 76 248 SER . 51084 1 77 249 HIS . 51084 1 78 250 TRP . 51084 1 79 251 GLU . 51084 1 80 252 TYR . 51084 1 81 253 TYR . 51084 1 82 254 LYS . 51084 1 83 255 ASN . 51084 1 84 256 ILE . 51084 1 85 257 GLY . 51084 1 86 258 LYS . 51084 1 87 259 CYS . 51084 1 88 260 PRO . 51084 1 89 261 ASP . 51084 1 90 262 PRO . 51084 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 . GLY 1 1 51084 1 . SER 2 2 51084 1 . GLY 3 3 51084 1 . THR 4 4 51084 1 . GLY 5 5 51084 1 . CYS 6 6 51084 1 . PRO 7 7 51084 1 . PRO 8 8 51084 1 . LEU 9 9 51084 1 . PRO 10 10 51084 1 . ASP 11 11 51084 1 . ASP 12 12 51084 1 . GLY 13 13 51084 1 . ILE 14 14 51084 1 . VAL 15 15 51084 1 . PHE 16 16 51084 1 . TYR 17 17 51084 1 . GLU 18 18 51084 1 . TYR 19 19 51084 1 . TYR 20 20 51084 1 . GLY 21 21 51084 1 . TYR 22 22 51084 1 . ALA 23 23 51084 1 . GLY 24 24 51084 1 . ASP 25 25 51084 1 . ARG 26 26 51084 1 . HIS 27 27 51084 1 . THR 28 28 51084 1 . VAL 29 29 51084 1 . GLY 30 30 51084 1 . PRO 31 31 51084 1 . VAL 32 32 51084 1 . VAL 33 33 51084 1 . THR 34 34 51084 1 . LYS 35 35 51084 1 . ASP 36 36 51084 1 . SER 37 37 51084 1 . SER 38 38 51084 1 . GLY 39 39 51084 1 . ASN 40 40 51084 1 . TYR 41 41 51084 1 . PRO 42 42 51084 1 . SER 43 43 51084 1 . PRO 44 44 51084 1 . THR 45 45 51084 1 . HIS 46 46 51084 1 . ALA 47 47 51084 1 . ARG 48 48 51084 1 . ARG 49 49 51084 1 . ARG 50 50 51084 1 . CYS 51 51 51084 1 . ARG 52 52 51084 1 . ALA 53 53 51084 1 . LEU 54 54 51084 1 . SER 55 55 51084 1 . GLN 56 56 51084 1 . GLU 57 57 51084 1 . ALA 58 58 51084 1 . ASP 59 59 51084 1 . PRO 60 60 51084 1 . GLY 61 61 51084 1 . GLU 62 62 51084 1 . PHE 63 63 51084 1 . VAL 64 64 51084 1 . ALA 65 65 51084 1 . ILE 66 66 51084 1 . CYS 67 67 51084 1 . TYR 68 68 51084 1 . LYS 69 69 51084 1 . SER 70 70 51084 1 . GLY 71 71 51084 1 . THR 72 72 51084 1 . THR 73 73 51084 1 . GLY 74 74 51084 1 . GLU 75 75 51084 1 . SER 76 76 51084 1 . HIS 77 77 51084 1 . TRP 78 78 51084 1 . GLU 79 79 51084 1 . TYR 80 80 51084 1 . TYR 81 81 51084 1 . LYS 82 82 51084 1 . ASN 83 83 51084 1 . ILE 84 84 51084 1 . GLY 85 85 51084 1 . LYS 86 86 51084 1 . CYS 87 87 51084 1 . PRO 88 88 51084 1 . ASP 89 89 51084 1 . PRO 90 90 51084 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51084 _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 ; MVTDNNGAVKFPQLCKFCDV 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 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13958 _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' . . . . . . . . . . . . . . 51084 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 . MET . 51084 2 2 . VAL . 51084 2 3 . THR . 51084 2 4 . ASP . 51084 2 5 . ASN . 51084 2 6 . ASN . 51084 2 7 . GLY . 51084 2 8 . ALA . 51084 2 9 . VAL . 51084 2 10 . LYS . 51084 2 11 . PHE . 51084 2 12 . PRO . 51084 2 13 . GLN . 51084 2 14 . LEU . 51084 2 15 . CYS . 51084 2 16 . LYS . 51084 2 17 . PHE . 51084 2 18 . CYS . 51084 2 19 . ASP . 51084 2 20 . VAL . 51084 2 21 . ARG . 51084 2 22 . PHE . 51084 2 23 . SER . 51084 2 24 . THR . 51084 2 25 . CYS . 51084 2 26 . ASP . 51084 2 27 . ASN . 51084 2 28 . GLN . 51084 2 29 . LYS . 51084 2 30 . SER . 51084 2 31 . CYS . 51084 2 32 . MET . 51084 2 33 . SER . 51084 2 34 . ASN . 51084 2 35 . CYS . 51084 2 36 . SER . 51084 2 37 . ILE . 51084 2 38 . THR . 51084 2 39 . SER . 51084 2 40 . ILE . 51084 2 41 . CYS . 51084 2 42 . GLU . 51084 2 43 . LYS . 51084 2 44 . PRO . 51084 2 45 . GLN . 51084 2 46 . GLU . 51084 2 47 . VAL . 51084 2 48 . CYS . 51084 2 49 . VAL . 51084 2 50 . ALA . 51084 2 51 . VAL . 51084 2 52 . TRP . 51084 2 53 . ARG . 51084 2 54 . LYS . 51084 2 55 . ASN . 51084 2 56 . ASP . 51084 2 57 . GLU . 51084 2 58 . ASN . 51084 2 59 . ILE . 51084 2 60 . THR . 51084 2 61 . LEU . 51084 2 62 . GLU . 51084 2 63 . THR . 51084 2 64 . VAL . 51084 2 65 . CYS . 51084 2 66 . HIS . 51084 2 67 . ASP . 51084 2 68 . PRO . 51084 2 69 . LYS . 51084 2 70 . LEU . 51084 2 71 . PRO . 51084 2 72 . TYR . 51084 2 73 . HIS . 51084 2 74 . ASP . 51084 2 75 . PHE . 51084 2 76 . ILE . 51084 2 77 . LEU . 51084 2 78 . GLU . 51084 2 79 . ASP . 51084 2 80 . ALA . 51084 2 81 . ALA . 51084 2 82 . SER . 51084 2 83 . PRO . 51084 2 84 . LYS . 51084 2 85 . CYS . 51084 2 86 . ILE . 51084 2 87 . MET . 51084 2 88 . LYS . 51084 2 89 . GLU . 51084 2 90 . LYS . 51084 2 91 . LYS . 51084 2 92 . LYS . 51084 2 93 . PRO . 51084 2 94 . GLY . 51084 2 95 . GLU . 51084 2 96 . THR . 51084 2 97 . PHE . 51084 2 98 . PHE . 51084 2 99 . MET . 51084 2 100 . CYS . 51084 2 101 . SER . 51084 2 102 . CYS . 51084 2 103 . SER . 51084 2 104 . SER . 51084 2 105 . ASP . 51084 2 106 . GLU . 51084 2 107 . CYS . 51084 2 108 . ASN . 51084 2 109 . ASP . 51084 2 110 . ASN . 51084 2 111 . ILE . 51084 2 112 . ILE . 51084 2 113 . PHE . 51084 2 114 . SER . 51084 2 115 . GLU . 51084 2 116 . GLU . 51084 2 117 . TYR . 51084 2 118 . ASN . 51084 2 119 . THR . 51084 2 120 . SER . 51084 2 121 . ASN . 51084 2 122 . PRO . 51084 2 123 . ASP . 51084 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 . MET 1 1 51084 2 . VAL 2 2 51084 2 . THR 3 3 51084 2 . ASP 4 4 51084 2 . ASN 5 5 51084 2 . ASN 6 6 51084 2 . GLY 7 7 51084 2 . ALA 8 8 51084 2 . VAL 9 9 51084 2 . LYS 10 10 51084 2 . PHE 11 11 51084 2 . PRO 12 12 51084 2 . GLN 13 13 51084 2 . LEU 14 14 51084 2 . CYS 15 15 51084 2 . LYS 16 16 51084 2 . PHE 17 17 51084 2 . CYS 18 18 51084 2 . ASP 19 19 51084 2 . VAL 20 20 51084 2 . ARG 21 21 51084 2 . PHE 22 22 51084 2 . SER 23 23 51084 2 . THR 24 24 51084 2 . CYS 25 25 51084 2 . ASP 26 26 51084 2 . ASN 27 27 51084 2 . GLN 28 28 51084 2 . LYS 29 29 51084 2 . SER 30 30 51084 2 . CYS 31 31 51084 2 . MET 32 32 51084 2 . SER 33 33 51084 2 . ASN 34 34 51084 2 . CYS 35 35 51084 2 . SER 36 36 51084 2 . ILE 37 37 51084 2 . THR 38 38 51084 2 . SER 39 39 51084 2 . ILE 40 40 51084 2 . CYS 41 41 51084 2 . GLU 42 42 51084 2 . LYS 43 43 51084 2 . PRO 44 44 51084 2 . GLN 45 45 51084 2 . GLU 46 46 51084 2 . VAL 47 47 51084 2 . CYS 48 48 51084 2 . VAL 49 49 51084 2 . ALA 50 50 51084 2 . VAL 51 51 51084 2 . TRP 52 52 51084 2 . ARG 53 53 51084 2 . LYS 54 54 51084 2 . ASN 55 55 51084 2 . ASP 56 56 51084 2 . GLU 57 57 51084 2 . ASN 58 58 51084 2 . ILE 59 59 51084 2 . THR 60 60 51084 2 . LEU 61 61 51084 2 . GLU 62 62 51084 2 . THR 63 63 51084 2 . VAL 64 64 51084 2 . CYS 65 65 51084 2 . HIS 66 66 51084 2 . ASP 67 67 51084 2 . PRO 68 68 51084 2 . LYS 69 69 51084 2 . LEU 70 70 51084 2 . PRO 71 71 51084 2 . TYR 72 72 51084 2 . HIS 73 73 51084 2 . ASP 74 74 51084 2 . PHE 75 75 51084 2 . ILE 76 76 51084 2 . LEU 77 77 51084 2 . GLU 78 78 51084 2 . ASP 79 79 51084 2 . ALA 80 80 51084 2 . ALA 81 81 51084 2 . SER 82 82 51084 2 . PRO 83 83 51084 2 . LYS 84 84 51084 2 . CYS 85 85 51084 2 . ILE 86 86 51084 2 . MET 87 87 51084 2 . LYS 88 88 51084 2 . GLU 89 89 51084 2 . LYS 90 90 51084 2 . LYS 91 91 51084 2 . LYS 92 92 51084 2 . PRO 93 93 51084 2 . GLY 94 94 51084 2 . GLU 95 95 51084 2 . THR 96 96 51084 2 . PHE 97 97 51084 2 . PHE 98 98 51084 2 . MET 99 99 51084 2 . CYS 100 100 51084 2 . SER 101 101 51084 2 . CYS 102 102 51084 2 . SER 103 103 51084 2 . SER 104 104 51084 2 . ASP 105 105 51084 2 . GLU 106 106 51084 2 . CYS 107 107 51084 2 . ASN 108 108 51084 2 . ASP 109 109 51084 2 . ASN 110 110 51084 2 . ILE 111 111 51084 2 . ILE 112 112 51084 2 . PHE 113 113 51084 2 . SER 114 114 51084 2 . GLU 115 115 51084 2 . GLU 116 116 51084 2 . TYR 117 117 51084 2 . ASN 118 118 51084 2 . THR 119 119 51084 2 . SER 120 120 51084 2 . ASN 121 121 51084 2 . PRO 122 122 51084 2 . ASP 123 123 51084 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 51084 _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 . 6339 organism . 'Heligmosomoides polygyrus' 'Heligmosomoides polygyrus' . . Eukaryota Metazoa Heligmosomoides polygyrus . . . . . . . . . . . . . 51084 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51084 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 51084 _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 . . . 51084 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pet32b . . . 51084 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51084 _Sample.ID 1 _Sample.Name '15N 13C TGM-1 D3 with unlabeled TbRII' _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 'TGM-1 D3' '[U-98% 15N; U-95% 13C]' . . 1 $entity_1 . . 250 100 400 uM . . . . 51084 1 2 'Transforming Growth Factor Beta Receptor 2 (TbRII)' 'natural abundance' . . 2 $entity_2 . . 325 130 520 uM . . . . 51084 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51084 1 4 Na2HPO4 'natural abundance' . . . . . . 25 . . mM . . . . 51084 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51084 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51084 _Sample.ID 2 _Sample.Name '2H 15N TGM-1 D3 with unlabeled TbRII' _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 'TGM-1 D3' '[U-99% 2H; U-98% 15N]' . . 1 $entity_1 . . 250 100 400 uM . . . . 51084 2 2 'Transforming Growth Factor Beta Receptor 2 (TbRII)' 'natural abundance' . . 2 $entity_2 . . 325 130 520 uM . . . . 51084 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51084 2 4 Na2HPO4 'natural abundance' . . . . . . 25 . . mM . . . . 51084 2 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51084 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51084 _Sample.ID 3 _Sample.Name '2H 15N 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 'TGM-1 D3' '[U-99% 2H; U-98% 15N]' . . 1 $entity_1 . . 250 100 400 uM . . . . 51084 3 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51084 3 3 Na2HPO4 'natural abundance' . . . . . . 25 . . mM . . . . 51084 3 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51084 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 51084 _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 0.2 pH 51084 1 pressure 1 . atm 51084 1 temperature 310 2 K 51084 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51084 _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' . 51084 1 'chemical shift calculation' . 51084 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51084 _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' . 51084 2 'chemical shift calculation' . 51084 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51084 _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 . 51084 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51084 _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' . 51084 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51084 _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' . 51084 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 51084 _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_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51084 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51084 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51084 _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 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51084 1 2 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51084 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51084 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51084 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51084 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51084 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51084 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51084 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51084 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 51084 _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 . . . . . 51084 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51084 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51084 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 51084 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TGM-1 D3 bound to TbRII 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' . . . 51084 1 2 '3D HN(CA)CO' . . . 51084 1 3 '3D HNCO' . . . 51084 1 4 '3D CBCA(CO)NH' . . . 51084 1 5 '2D 1H-15N HSQC' . . . 51084 1 6 '2D 1H-15N HSQC' . . . 51084 1 7 '3D 1H-15N NOESY' . . . 51084 1 8 '2D 1H-15N HSQC' . . . 51084 1 9 '3D 1H-15N NOESY' . . . 51084 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 . . 51084 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 2 2 SER C C 13 174.884 0.2 . 1 . . . . . 174 SER C . 51084 1 2 . 1 . 1 2 2 SER CA C 13 58.559 0.2 . 1 . . . . . 174 SER CA . 51084 1 3 . 1 . 1 2 2 SER CB C 13 63.981 0.2 . 1 . . . . . 174 SER CB . 51084 1 4 . 1 . 1 3 3 GLY H H 1 8.5 0.01 . 1 . . . . . 175 GLY H . 51084 1 5 . 1 . 1 3 3 GLY C C 13 174.404 0.01 . 1 . . . . . 175 GLY C . 51084 1 6 . 1 . 1 3 3 GLY CA C 13 45.436 0.2 . 1 . . . . . 175 GLY CA . 51084 1 7 . 1 . 1 3 3 GLY N N 15 110.985 0.04 . 1 . . . . . 175 GLY N . 51084 1 8 . 1 . 1 4 4 THR H H 1 7.99 0.01 . 1 . . . . . 176 THR H . 51084 1 9 . 1 . 1 4 4 THR C C 13 175.075 0.2 . 1 . . . . . 176 THR C . 51084 1 10 . 1 . 1 4 4 THR CA C 13 61.931 0.02 . 1 . . . . . 176 THR CA . 51084 1 11 . 1 . 1 4 4 THR CB C 13 69.826 0.2 . 1 . . . . . 176 THR CB . 51084 1 12 . 1 . 1 4 4 THR N N 15 112.97 0.02 . 1 . . . . . 176 THR N . 51084 1 13 . 1 . 1 5 5 GLY H H 1 8.081 0.01 . 1 . . . . . 177 GLY H . 51084 1 14 . 1 . 1 5 5 GLY C C 13 172.329 0.01 . 1 . . . . . 177 GLY C . 51084 1 15 . 1 . 1 5 5 GLY CA C 13 44.534 0.03 . 1 . . . . . 177 GLY CA . 51084 1 16 . 1 . 1 5 5 GLY N N 15 109.919 0.01 . 1 . . . . . 177 GLY N . 51084 1 17 . 1 . 1 6 6 CYS H H 1 9.099 0.01 . 1 . . . . . 178 CYS H . 51084 1 18 . 1 . 1 6 6 CYS C C 13 171.444 0.2 . 1 . . . . . 178 CYS C . 51084 1 19 . 1 . 1 6 6 CYS CA C 13 55.653 0.2 . 1 . . . . . 178 CYS CA . 51084 1 20 . 1 . 1 6 6 CYS N N 15 117.717 0.02 . 1 . . . . . 178 CYS N . 51084 1 21 . 1 . 1 8 8 PRO C C 13 177.377 0.02 . 1 . . . . . 180 PRO C . 51084 1 22 . 1 . 1 8 8 PRO CA C 13 63.67 0.02 . 1 . . . . . 180 PRO CA . 51084 1 23 . 1 . 1 8 8 PRO CB C 13 31.826 0.2 . 1 . . . . . 180 PRO CB . 51084 1 24 . 1 . 1 9 9 LEU H H 1 7.704 0.01 . 1 . . . . . 181 LEU H . 51084 1 25 . 1 . 1 9 9 LEU C C 13 175.163 0.2 . 1 . . . . . 181 LEU C . 51084 1 26 . 1 . 1 9 9 LEU CA C 13 53.24 0.2 . 1 . . . . . 181 LEU CA . 51084 1 27 . 1 . 1 9 9 LEU N N 15 125.796 0.06 . 1 . . . . . 181 LEU N . 51084 1 28 . 1 . 1 10 10 PRO C C 13 176.047 0.03 . 1 . . . . . 182 PRO C . 51084 1 29 . 1 . 1 10 10 PRO CA C 13 63.222 0.2 . 1 . . . . . 182 PRO CA . 51084 1 30 . 1 . 1 10 10 PRO CB C 13 31.148 0.2 . 1 . . . . . 182 PRO CB . 51084 1 31 . 1 . 1 11 11 ASP H H 1 8.239 0.01 . 1 . . . . . 183 ASP H . 51084 1 32 . 1 . 1 11 11 ASP C C 13 176.355 0.01 . 1 . . . . . 183 ASP C . 51084 1 33 . 1 . 1 11 11 ASP CA C 13 54.242 0.05 . 1 . . . . . 183 ASP CA . 51084 1 34 . 1 . 1 11 11 ASP CB C 13 41.691 0.2 . 1 . . . . . 183 ASP CB . 51084 1 35 . 1 . 1 11 11 ASP N N 15 126.122 0.03 . 1 . . . . . 183 ASP N . 51084 1 36 . 1 . 1 12 12 ASP H H 1 9.166 0.01 . 1 . . . . . 184 ASP H . 51084 1 37 . 1 . 1 12 12 ASP C C 13 176.294 0.2 . 1 . . . . . 184 ASP C . 51084 1 38 . 1 . 1 12 12 ASP CA C 13 53.948 0.03 . 1 . . . . . 184 ASP CA . 51084 1 39 . 1 . 1 12 12 ASP CB C 13 41.47 0.2 . 1 . . . . . 184 ASP CB . 51084 1 40 . 1 . 1 12 12 ASP N N 15 123.182 0.04 . 1 . . . . . 184 ASP N . 51084 1 41 . 1 . 1 13 13 GLY H H 1 8.553 0.01 . 1 . . . . . 185 GLY H . 51084 1 42 . 1 . 1 13 13 GLY C C 13 173.558 0.02 . 1 . . . . . 185 GLY C . 51084 1 43 . 1 . 1 13 13 GLY CA C 13 46.194 0.03 . 1 . . . . . 185 GLY CA . 51084 1 44 . 1 . 1 13 13 GLY N N 15 105.214 0.04 . 1 . . . . . 185 GLY N . 51084 1 45 . 1 . 1 14 14 ILE H H 1 9.195 0.01 . 1 . . . . . 186 ILE H . 51084 1 46 . 1 . 1 14 14 ILE C C 13 176.762 0.02 . 1 . . . . . 186 ILE C . 51084 1 47 . 1 . 1 14 14 ILE CA C 13 63.046 0.04 . 1 . . . . . 186 ILE CA . 51084 1 48 . 1 . 1 14 14 ILE CB C 13 39.441 0.2 . 1 . . . . . 186 ILE CB . 51084 1 49 . 1 . 1 14 14 ILE N N 15 121.278 0.03 . 1 . . . . . 186 ILE N . 51084 1 50 . 1 . 1 15 15 VAL H H 1 8.947 0.01 . 1 . . . . . 187 VAL H . 51084 1 51 . 1 . 1 15 15 VAL C C 13 173.558 0.01 . 1 . . . . . 187 VAL C . 51084 1 52 . 1 . 1 15 15 VAL CA C 13 59.151 0.02 . 1 . . . . . 187 VAL CA . 51084 1 53 . 1 . 1 15 15 VAL CB C 13 35.999 0.2 . 1 . . . . . 187 VAL CB . 51084 1 54 . 1 . 1 15 15 VAL N N 15 118.762 0.03 . 1 . . . . . 187 VAL N . 51084 1 55 . 1 . 1 16 16 PHE H H 1 8.187 0.01 . 1 . . . . . 188 PHE H . 51084 1 56 . 1 . 1 16 16 PHE C C 13 172.376 0.01 . 1 . . . . . 188 PHE C . 51084 1 57 . 1 . 1 16 16 PHE CA C 13 55.951 0.04 . 1 . . . . . 188 PHE CA . 51084 1 58 . 1 . 1 16 16 PHE CB C 13 41.358 0.2 . 1 . . . . . 188 PHE CB . 51084 1 59 . 1 . 1 16 16 PHE N N 15 116.028 0.02 . 1 . . . . . 188 PHE N . 51084 1 60 . 1 . 1 17 17 TYR H H 1 8.309 0.01 . 1 . . . . . 189 TYR H . 51084 1 61 . 1 . 1 17 17 TYR C C 13 175.505 0.01 . 1 . . . . . 189 TYR C . 51084 1 62 . 1 . 1 17 17 TYR CA C 13 57.199 0.04 . 1 . . . . . 189 TYR CA . 51084 1 63 . 1 . 1 17 17 TYR CB C 13 41.835 0.2 . 1 . . . . . 189 TYR CB . 51084 1 64 . 1 . 1 17 17 TYR N N 15 117.074 0.05 . 1 . . . . . 189 TYR N . 51084 1 65 . 1 . 1 18 18 GLU H H 1 8.685 0.01 . 1 . . . . . 190 GLU H . 51084 1 66 . 1 . 1 18 18 GLU C C 13 173.913 0.01 . 1 . . . . . 190 GLU C . 51084 1 67 . 1 . 1 18 18 GLU CA C 13 54.093 0.02 . 1 . . . . . 190 GLU CA . 51084 1 68 . 1 . 1 18 18 GLU CB C 13 35.263 0.2 . 1 . . . . . 190 GLU CB . 51084 1 69 . 1 . 1 18 18 GLU N N 15 119.666 0.05 . 1 . . . . . 190 GLU N . 51084 1 70 . 1 . 1 19 19 TYR H H 1 7.831 0.01 . 1 . . . . . 191 TYR H . 51084 1 71 . 1 . 1 19 19 TYR C C 13 174.393 0.2 . 1 . . . . . 191 TYR C . 51084 1 72 . 1 . 1 19 19 TYR CA C 13 58.554 0.01 . 1 . . . . . 191 TYR CA . 51084 1 73 . 1 . 1 19 19 TYR CB C 13 41.111 0.2 . 1 . . . . . 191 TYR CB . 51084 1 74 . 1 . 1 19 19 TYR N N 15 118.807 0.04 . 1 . . . . . 191 TYR N . 51084 1 75 . 1 . 1 20 20 TYR H H 1 8.906 0.01 . 1 . . . . . 192 TYR H . 51084 1 76 . 1 . 1 20 20 TYR C C 13 176.015 0.2 . 1 . . . . . 192 TYR C . 51084 1 77 . 1 . 1 20 20 TYR CA C 13 56.321 0.04 . 1 . . . . . 192 TYR CA . 51084 1 78 . 1 . 1 20 20 TYR CB C 13 44.19 0.2 . 1 . . . . . 192 TYR CB . 51084 1 79 . 1 . 1 20 20 TYR N N 15 120.085 0.06 . 1 . . . . . 192 TYR N . 51084 1 80 . 1 . 1 21 21 GLY H H 1 9.806 0.01 . 1 . . . . . 193 GLY H . 51084 1 81 . 1 . 1 21 21 GLY C C 13 174.928 0.02 . 1 . . . . . 193 GLY C . 51084 1 82 . 1 . 1 21 21 GLY CA C 13 45.951 0.02 . 1 . . . . . 193 GLY CA . 51084 1 83 . 1 . 1 21 21 GLY N N 15 108.856 0.01 . 1 . . . . . 193 GLY N . 51084 1 84 . 1 . 1 22 22 TYR H H 1 8.308 0.01 . 1 . . . . . 194 TYR H . 51084 1 85 . 1 . 1 22 22 TYR C C 13 175.55 0.01 . 1 . . . . . 194 TYR C . 51084 1 86 . 1 . 1 22 22 TYR CA C 13 61.271 0.02 . 1 . . . . . 194 TYR CA . 51084 1 87 . 1 . 1 22 22 TYR CB C 13 38.917 0.2 . 1 . . . . . 194 TYR CB . 51084 1 88 . 1 . 1 22 22 TYR N N 15 125.415 0.03 . 1 . . . . . 194 TYR N . 51084 1 89 . 1 . 1 23 23 ALA H H 1 8.219 0.02 . 1 . . . . . 195 ALA H . 51084 1 90 . 1 . 1 23 23 ALA C C 13 177.124 0.2 . 1 . . . . . 195 ALA C . 51084 1 91 . 1 . 1 23 23 ALA CA C 13 51.246 0.2 . 1 . . . . . 195 ALA CA . 51084 1 92 . 1 . 1 23 23 ALA N N 15 130.689 0.08 . 1 . . . . . 195 ALA N . 51084 1 93 . 1 . 1 24 24 GLY C C 13 172.01 0.2 . 1 . . . . . 196 GLY C . 51084 1 94 . 1 . 1 24 24 GLY CA C 13 46.457 0.04 . 1 . . . . . 196 GLY CA . 51084 1 95 . 1 . 1 25 25 ASP H H 1 6.9 0.01 . 1 . . . . . 197 ASP H . 51084 1 96 . 1 . 1 25 25 ASP C C 13 175.591 0.01 . 1 . . . . . 197 ASP C . 51084 1 97 . 1 . 1 25 25 ASP CA C 13 54.231 0.01 . 1 . . . . . 197 ASP CA . 51084 1 98 . 1 . 1 25 25 ASP CB C 13 41.704 0.2 . 1 . . . . . 197 ASP CB . 51084 1 99 . 1 . 1 25 25 ASP N N 15 113.132 0.04 . 1 . . . . . 197 ASP N . 51084 1 100 . 1 . 1 26 26 ARG H H 1 8.622 0.01 . 1 . . . . . 198 ARG H . 51084 1 101 . 1 . 1 26 26 ARG C C 13 174.492 0.01 . 1 . . . . . 198 ARG C . 51084 1 102 . 1 . 1 26 26 ARG CA C 13 57.347 0.02 . 1 . . . . . 198 ARG CA . 51084 1 103 . 1 . 1 26 26 ARG CB C 13 30.814 0.2 . 1 . . . . . 198 ARG CB . 51084 1 104 . 1 . 1 26 26 ARG N N 15 116.602 0.02 . 1 . . . . . 198 ARG N . 51084 1 105 . 1 . 1 27 27 HIS H H 1 8.456 0.01 . 1 . . . . . 199 HIS H . 51084 1 106 . 1 . 1 27 27 HIS C C 13 175.478 0.01 . 1 . . . . . 199 HIS C . 51084 1 107 . 1 . 1 27 27 HIS CA C 13 56.788 0.02 . 1 . . . . . 199 HIS CA . 51084 1 108 . 1 . 1 27 27 HIS CB C 13 32.397 0.2 . 1 . . . . . 199 HIS CB . 51084 1 109 . 1 . 1 27 27 HIS N N 15 114.69 0.02 . 1 . . . . . 199 HIS N . 51084 1 110 . 1 . 1 28 28 THR H H 1 8.974 0.01 . 1 . . . . . 200 THR H . 51084 1 111 . 1 . 1 28 28 THR C C 13 174.382 0.01 . 1 . . . . . 200 THR C . 51084 1 112 . 1 . 1 28 28 THR CA C 13 64.435 0.02 . 1 . . . . . 200 THR CA . 51084 1 113 . 1 . 1 28 28 THR CB C 13 68.206 0.2 . 1 . . . . . 200 THR CB . 51084 1 114 . 1 . 1 28 28 THR N N 15 120.643 0.07 . 1 . . . . . 200 THR N . 51084 1 115 . 1 . 1 29 29 VAL H H 1 8.929 0.01 . 1 . . . . . 201 VAL H . 51084 1 116 . 1 . 1 29 29 VAL C C 13 175.797 0.02 . 1 . . . . . 201 VAL C . 51084 1 117 . 1 . 1 29 29 VAL CA C 13 63.927 0.04 . 1 . . . . . 201 VAL CA . 51084 1 118 . 1 . 1 29 29 VAL CB C 13 31.617 0.2 . 1 . . . . . 201 VAL CB . 51084 1 119 . 1 . 1 29 29 VAL N N 15 131.455 0.02 . 1 . . . . . 201 VAL N . 51084 1 120 . 1 . 1 30 30 GLY H H 1 6.888 0.01 . 1 . . . . . 202 GLY H . 51084 1 121 . 1 . 1 30 30 GLY C C 13 175.782 0.2 . 1 . . . . . 202 GLY C . 51084 1 122 . 1 . 1 30 30 GLY CA C 13 44.023 0.2 . 1 . . . . . 202 GLY CA . 51084 1 123 . 1 . 1 30 30 GLY N N 15 115.364 0.02 . 1 . . . . . 202 GLY N . 51084 1 124 . 1 . 1 31 31 PRO C C 13 177.123 0.2 . 1 . . . . . 203 PRO C . 51084 1 125 . 1 . 1 31 31 PRO CA C 13 62.563 0.01 . 1 . . . . . 203 PRO CA . 51084 1 126 . 1 . 1 31 31 PRO CB C 13 32.105 0.2 . 1 . . . . . 203 PRO CB . 51084 1 127 . 1 . 1 32 32 VAL H H 1 8.554 0.01 . 1 . . . . . 204 VAL H . 51084 1 128 . 1 . 1 32 32 VAL C C 13 176.458 0.2 . 1 . . . . . 204 VAL C . 51084 1 129 . 1 . 1 32 32 VAL CA C 13 64.755 0.03 . 1 . . . . . 204 VAL CA . 51084 1 130 . 1 . 1 32 32 VAL CB C 13 32.545 0.2 . 1 . . . . . 204 VAL CB . 51084 1 131 . 1 . 1 32 32 VAL N N 15 121.936 0.01 . 1 . . . . . 204 VAL N . 51084 1 132 . 1 . 1 33 33 VAL H H 1 7.768 0.01 . 1 . . . . . 205 VAL H . 51084 1 133 . 1 . 1 33 33 VAL C C 13 174.842 0.01 . 1 . . . . . 205 VAL C . 51084 1 134 . 1 . 1 33 33 VAL CA C 13 61.133 0.03 . 1 . . . . . 205 VAL CA . 51084 1 135 . 1 . 1 33 33 VAL CB C 13 34.532 0.2 . 1 . . . . . 205 VAL CB . 51084 1 136 . 1 . 1 33 33 VAL N N 15 126.5 0.02 . 1 . . . . . 205 VAL N . 51084 1 137 . 1 . 1 34 34 THR H H 1 8.069 0.01 . 1 . . . . . 206 THR H . 51084 1 138 . 1 . 1 34 34 THR C C 13 173.627 0.02 . 1 . . . . . 206 THR C . 51084 1 139 . 1 . 1 34 34 THR CA C 13 60.156 0.05 . 1 . . . . . 206 THR CA . 51084 1 140 . 1 . 1 34 34 THR CB C 13 70.873 0.2 . 1 . . . . . 206 THR CB . 51084 1 141 . 1 . 1 34 34 THR N N 15 117.31 0.01 . 1 . . . . . 206 THR N . 51084 1 142 . 1 . 1 35 35 LYS H H 1 7.948 0.01 . 1 . . . . . 207 LYS H . 51084 1 143 . 1 . 1 35 35 LYS C C 13 177.131 0.01 . 1 . . . . . 207 LYS C . 51084 1 144 . 1 . 1 35 35 LYS CA C 13 56.626 0.02 . 1 . . . . . 207 LYS CA . 51084 1 145 . 1 . 1 35 35 LYS CB C 13 33.399 0.2 . 1 . . . . . 207 LYS CB . 51084 1 146 . 1 . 1 35 35 LYS N N 15 120.859 0.04 . 1 . . . . . 207 LYS N . 51084 1 147 . 1 . 1 36 36 ASP H H 1 8.876 0.01 . 1 . . . . . 208 ASP H . 51084 1 148 . 1 . 1 36 36 ASP C C 13 178.535 0.01 . 1 . . . . . 208 ASP C . 51084 1 149 . 1 . 1 36 36 ASP CA C 13 52.608 0.04 . 1 . . . . . 208 ASP CA . 51084 1 150 . 1 . 1 36 36 ASP CB C 13 41.205 0.2 . 1 . . . . . 208 ASP CB . 51084 1 151 . 1 . 1 36 36 ASP N N 15 121.443 0.02 . 1 . . . . . 208 ASP N . 51084 1 152 . 1 . 1 37 37 SER H H 1 8.386 0.01 . 1 . . . . . 209 SER H . 51084 1 153 . 1 . 1 37 37 SER C C 13 175.619 0.2 . 1 . . . . . 209 SER C . 51084 1 154 . 1 . 1 37 37 SER CA C 13 61.049 0.06 . 1 . . . . . 209 SER CA . 51084 1 155 . 1 . 1 37 37 SER CB C 13 62.907 0.2 . 1 . . . . . 209 SER CB . 51084 1 156 . 1 . 1 37 37 SER N N 15 113.31 0.04 . 1 . . . . . 209 SER N . 51084 1 157 . 1 . 1 38 38 SER H H 1 8.314 0.01 . 1 . . . . . 210 SER H . 51084 1 158 . 1 . 1 38 38 SER C C 13 173.764 0.2 . 1 . . . . . 210 SER C . 51084 1 159 . 1 . 1 38 38 SER CA C 13 58.758 0.03 . 1 . . . . . 210 SER CA . 51084 1 160 . 1 . 1 38 38 SER CB C 13 64.288 0.2 . 1 . . . . . 210 SER CB . 51084 1 161 . 1 . 1 38 38 SER N N 15 117.834 0.04 . 1 . . . . . 210 SER N . 51084 1 162 . 1 . 1 39 39 GLY H H 1 8.049 0.01 . 1 . . . . . 211 GLY H . 51084 1 163 . 1 . 1 39 39 GLY C C 13 172.54 0.01 . 1 . . . . . 211 GLY C . 51084 1 164 . 1 . 1 39 39 GLY CA C 13 45.2 0.01 . 1 . . . . . 211 GLY CA . 51084 1 165 . 1 . 1 39 39 GLY N N 15 109.307 0.01 . 1 . . . . . 211 GLY N . 51084 1 166 . 1 . 1 40 40 ASN H H 1 7.833 0.01 . 1 . . . . . 212 ASN H . 51084 1 167 . 1 . 1 40 40 ASN C C 13 173.539 0.2 . 1 . . . . . 212 ASN C . 51084 1 168 . 1 . 1 40 40 ASN CA C 13 51.36 0.07 . 1 . . . . . 212 ASN CA . 51084 1 169 . 1 . 1 40 40 ASN CB C 13 40.789 0.2 . 1 . . . . . 212 ASN CB . 51084 1 170 . 1 . 1 40 40 ASN N N 15 117.264 0.02 . 1 . . . . . 212 ASN N . 51084 1 171 . 1 . 1 41 41 TYR H H 1 9.099 0.01 . 1 . . . . . 213 TYR H . 51084 1 172 . 1 . 1 41 41 TYR C C 13 173.695 0.2 . 1 . . . . . 213 TYR C . 51084 1 173 . 1 . 1 41 41 TYR CA C 13 56.584 0.2 . 1 . . . . . 213 TYR CA . 51084 1 174 . 1 . 1 41 41 TYR N N 15 117.731 0.01 . 1 . . . . . 213 TYR N . 51084 1 175 . 1 . 1 42 42 PRO C C 13 178.274 0.01 . 1 . . . . . 214 PRO C . 51084 1 176 . 1 . 1 42 42 PRO CA C 13 61.462 0.01 . 1 . . . . . 214 PRO CA . 51084 1 177 . 1 . 1 42 42 PRO CB C 13 32.121 0.2 . 1 . . . . . 214 PRO CB . 51084 1 178 . 1 . 1 43 43 SER H H 1 8.913 0.01 . 1 . . . . . 215 SER H . 51084 1 179 . 1 . 1 43 43 SER C C 13 174.222 0.2 . 1 . . . . . 215 SER C . 51084 1 180 . 1 . 1 43 43 SER CA C 13 56.114 0.2 . 1 . . . . . 215 SER CA . 51084 1 181 . 1 . 1 43 43 SER N N 15 118.193 0.04 . 1 . . . . . 215 SER N . 51084 1 182 . 1 . 1 44 44 PRO C C 13 173.71 0.2 . 1 . . . . . 216 PRO C . 51084 1 183 . 1 . 1 44 44 PRO CA C 13 62.547 0.03 . 1 . . . . . 216 PRO CA . 51084 1 184 . 1 . 1 44 44 PRO CB C 13 30.428 0.2 . 1 . . . . . 216 PRO CB . 51084 1 185 . 1 . 1 45 45 THR H H 1 8.002 0.01 . 1 . . . . . 217 THR H . 51084 1 186 . 1 . 1 45 45 THR C C 13 170.585 0.2 . 1 . . . . . 217 THR C . 51084 1 187 . 1 . 1 45 45 THR CA C 13 67.597 0.09 . 1 . . . . . 217 THR CA . 51084 1 188 . 1 . 1 45 45 THR CB C 13 69.663 0.2 . 1 . . . . . 217 THR CB . 51084 1 189 . 1 . 1 45 45 THR N N 15 117.56 0.03 . 1 . . . . . 217 THR N . 51084 1 190 . 1 . 1 46 46 HIS H H 1 10.33 0.01 . 1 . . . . . 218 HIS H . 51084 1 191 . 1 . 1 46 46 HIS C C 13 174.466 0.02 . 1 . . . . . 218 HIS C . 51084 1 192 . 1 . 1 46 46 HIS CA C 13 52.361 0.06 . 1 . . . . . 218 HIS CA . 51084 1 193 . 1 . 1 46 46 HIS CB C 13 33.591 0.2 . 1 . . . . . 218 HIS CB . 51084 1 194 . 1 . 1 46 46 HIS N N 15 132.048 0.1 . 1 . . . . . 218 HIS N . 51084 1 195 . 1 . 1 47 47 ALA H H 1 9.281 0.01 . 1 . . . . . 219 ALA H . 51084 1 196 . 1 . 1 47 47 ALA C C 13 175.211 0.05 . 1 . . . . . 219 ALA C . 51084 1 197 . 1 . 1 47 47 ALA CA C 13 51.735 0.07 . 1 . . . . . 219 ALA CA . 51084 1 198 . 1 . 1 47 47 ALA CB C 13 21.319 0.2 . 1 . . . . . 219 ALA CB . 51084 1 199 . 1 . 1 47 47 ALA N N 15 128.946 0.03 . 1 . . . . . 219 ALA N . 51084 1 200 . 1 . 1 48 48 ARG H H 1 9.516 0.01 . 1 . . . . . 220 ARG H . 51084 1 201 . 1 . 1 48 48 ARG C C 13 173.561 0.2 . 1 . . . . . 220 ARG C . 51084 1 202 . 1 . 1 48 48 ARG CA C 13 54.485 0.03 . 1 . . . . . 220 ARG CA . 51084 1 203 . 1 . 1 48 48 ARG CB C 13 33.634 0.2 . 1 . . . . . 220 ARG CB . 51084 1 204 . 1 . 1 48 48 ARG N N 15 128.031 0.04 . 1 . . . . . 220 ARG N . 51084 1 205 . 1 . 1 49 49 ARG H H 1 8.962 0.01 . 1 . . . . . 221 ARG H . 51084 1 206 . 1 . 1 49 49 ARG C C 13 175.106 0.2 . 1 . . . . . 221 ARG C . 51084 1 207 . 1 . 1 49 49 ARG CA C 13 55.149 0.05 . 1 . . . . . 221 ARG CA . 51084 1 208 . 1 . 1 49 49 ARG CB C 13 32.308 0.2 . 1 . . . . . 221 ARG CB . 51084 1 209 . 1 . 1 49 49 ARG N N 15 128.152 0.04 . 1 . . . . . 221 ARG N . 51084 1 210 . 1 . 1 50 50 ARG H H 1 8.784 0.01 . 1 . . . . . 222 ARG H . 51084 1 211 . 1 . 1 50 50 ARG C C 13 174.465 0.02 . 1 . . . . . 222 ARG C . 51084 1 212 . 1 . 1 50 50 ARG CA C 13 52.835 0.04 . 1 . . . . . 222 ARG CA . 51084 1 213 . 1 . 1 50 50 ARG CB C 13 30.791 0.2 . 1 . . . . . 222 ARG CB . 51084 1 214 . 1 . 1 50 50 ARG N N 15 127.785 0.03 . 1 . . . . . 222 ARG N . 51084 1 215 . 1 . 1 51 51 CYS H H 1 8.87 0.01 . 1 . . . . . 223 CYS H . 51084 1 216 . 1 . 1 51 51 CYS C C 13 175.933 0.01 . 1 . . . . . 223 CYS C . 51084 1 217 . 1 . 1 51 51 CYS CA C 13 52.709 0.12 . 1 . . . . . 223 CYS CA . 51084 1 218 . 1 . 1 51 51 CYS CB C 13 37.227 0.2 . 1 . . . . . 223 CYS CB . 51084 1 219 . 1 . 1 51 51 CYS N N 15 119.074 0.03 . 1 . . . . . 223 CYS N . 51084 1 220 . 1 . 1 52 52 ARG H H 1 8.659 0.01 . 1 . . . . . 224 ARG H . 51084 1 221 . 1 . 1 52 52 ARG C C 13 177.165 0.01 . 1 . . . . . 224 ARG C . 51084 1 222 . 1 . 1 52 52 ARG CA C 13 59.282 0.04 . 1 . . . . . 224 ARG CA . 51084 1 223 . 1 . 1 52 52 ARG CB C 13 30.335 0.2 . 1 . . . . . 224 ARG CB . 51084 1 224 . 1 . 1 52 52 ARG N N 15 124.895 0.04 . 1 . . . . . 224 ARG N . 51084 1 225 . 1 . 1 53 53 ALA H H 1 8.957 0.01 . 1 . . . . . 225 ALA H . 51084 1 226 . 1 . 1 53 53 ALA C C 13 177.118 0.01 . 1 . . . . . 225 ALA C . 51084 1 227 . 1 . 1 53 53 ALA CA C 13 53.048 0.03 . 1 . . . . . 225 ALA CA . 51084 1 228 . 1 . 1 53 53 ALA CB C 13 19.549 0.2 . 1 . . . . . 225 ALA CB . 51084 1 229 . 1 . 1 53 53 ALA N N 15 118.31 0.03 . 1 . . . . . 225 ALA N . 51084 1 230 . 1 . 1 54 54 LEU H H 1 7.465 0.01 . 1 . . . . . 226 LEU H . 51084 1 231 . 1 . 1 54 54 LEU C C 13 176.86 0.01 . 1 . . . . . 226 LEU C . 51084 1 232 . 1 . 1 54 54 LEU CA C 13 53.724 0.02 . 1 . . . . . 226 LEU CA . 51084 1 233 . 1 . 1 54 54 LEU CB C 13 43.891 0.2 . 1 . . . . . 226 LEU CB . 51084 1 234 . 1 . 1 54 54 LEU N N 15 117.761 0.03 . 1 . . . . . 226 LEU N . 51084 1 235 . 1 . 1 55 55 SER H H 1 8.391 0.01 . 1 . . . . . 227 SER H . 51084 1 236 . 1 . 1 55 55 SER C C 13 175.364 0.04 . 1 . . . . . 227 SER C . 51084 1 237 . 1 . 1 55 55 SER CA C 13 58.28 0.02 . 1 . . . . . 227 SER CA . 51084 1 238 . 1 . 1 55 55 SER CB C 13 64.01 0.2 . 1 . . . . . 227 SER CB . 51084 1 239 . 1 . 1 55 55 SER N N 15 117.169 0.04 . 1 . . . . . 227 SER N . 51084 1 240 . 1 . 1 56 56 GLN H H 1 8.684 0.01 . 1 . . . . . 228 GLN H . 51084 1 241 . 1 . 1 56 56 GLN C C 13 176.842 0.2 . 1 . . . . . 228 GLN C . 51084 1 242 . 1 . 1 56 56 GLN CA C 13 57.889 0.05 . 1 . . . . . 228 GLN CA . 51084 1 243 . 1 . 1 56 56 GLN CB C 13 28.561 0.2 . 1 . . . . . 228 GLN CB . 51084 1 244 . 1 . 1 56 56 GLN N N 15 121.849 0.04 . 1 . . . . . 228 GLN N . 51084 1 245 . 1 . 1 57 57 GLU H H 1 8.136 0.01 . 1 . . . . . 229 GLU H . 51084 1 246 . 1 . 1 57 57 GLU C C 13 176.772 0.01 . 1 . . . . . 229 GLU C . 51084 1 247 . 1 . 1 57 57 GLU CA C 13 58.056 0.01 . 1 . . . . . 229 GLU CA . 51084 1 248 . 1 . 1 57 57 GLU CB C 13 29.552 0.2 . 1 . . . . . 229 GLU CB . 51084 1 249 . 1 . 1 57 57 GLU N N 15 117.209 0.03 . 1 . . . . . 229 GLU N . 51084 1 250 . 1 . 1 58 58 ALA H H 1 7.666 0.01 . 1 . . . . . 230 ALA H . 51084 1 251 . 1 . 1 58 58 ALA C C 13 177.308 0.01 . 1 . . . . . 230 ALA C . 51084 1 252 . 1 . 1 58 58 ALA CA C 13 52.764 0.03 . 1 . . . . . 230 ALA CA . 51084 1 253 . 1 . 1 58 58 ALA CB C 13 19.783 0.2 . 1 . . . . . 230 ALA CB . 51084 1 254 . 1 . 1 58 58 ALA N N 15 121.319 0.01 . 1 . . . . . 230 ALA N . 51084 1 255 . 1 . 1 59 59 ASP H H 1 7.672 0.01 . 1 . . . . . 231 ASP H . 51084 1 256 . 1 . 1 59 59 ASP C C 13 173.74 0.2 . 1 . . . . . 231 ASP C . 51084 1 257 . 1 . 1 59 59 ASP CA C 13 51.835 0.2 . 1 . . . . . 231 ASP CA . 51084 1 258 . 1 . 1 59 59 ASP N N 15 118.352 0.02 . 1 . . . . . 231 ASP N . 51084 1 259 . 1 . 1 60 60 PRO C C 13 176.774 0.02 . 1 . . . . . 232 PRO C . 51084 1 260 . 1 . 1 60 60 PRO CA C 13 63.609 0.2 . 1 . . . . . 232 PRO CA . 51084 1 261 . 1 . 1 60 60 PRO CB C 13 32.299 0.2 . 1 . . . . . 232 PRO CB . 51084 1 262 . 1 . 1 61 61 GLY H H 1 7.818 0.01 . 1 . . . . . 233 GLY H . 51084 1 263 . 1 . 1 61 61 GLY C C 13 172.674 0.01 . 1 . . . . . 233 GLY C . 51084 1 264 . 1 . 1 61 61 GLY CA C 13 44.441 0.01 . 1 . . . . . 233 GLY CA . 51084 1 265 . 1 . 1 61 61 GLY N N 15 106.418 0.02 . 1 . . . . . 233 GLY N . 51084 1 266 . 1 . 1 62 62 GLU H H 1 7.764 0.01 . 1 . . . . . 234 GLU H . 51084 1 267 . 1 . 1 62 62 GLU C C 13 175.941 0.04 . 1 . . . . . 234 GLU C . 51084 1 268 . 1 . 1 62 62 GLU CA C 13 54.969 0.05 . 1 . . . . . 234 GLU CA . 51084 1 269 . 1 . 1 62 62 GLU CB C 13 33.866 0.2 . 1 . . . . . 234 GLU CB . 51084 1 270 . 1 . 1 62 62 GLU N N 15 118.922 0.02 . 1 . . . . . 234 GLU N . 51084 1 271 . 1 . 1 63 63 PHE H H 1 9.391 0.01 . 1 . . . . . 235 PHE H . 51084 1 272 . 1 . 1 63 63 PHE C C 13 177.477 0.03 . 1 . . . . . 235 PHE C . 51084 1 273 . 1 . 1 63 63 PHE CA C 13 60.849 0.2 . 1 . . . . . 235 PHE CA . 51084 1 274 . 1 . 1 63 63 PHE N N 15 126.973 0.04 . 1 . . . . . 235 PHE N . 51084 1 275 . 1 . 1 64 64 VAL H H 1 9.051 0.01 . 1 . . . . . 236 VAL H . 51084 1 276 . 1 . 1 64 64 VAL C C 13 173.924 0.2 . 1 . . . . . 236 VAL C . 51084 1 277 . 1 . 1 64 64 VAL CA C 13 62.392 0.2 . 1 . . . . . 236 VAL CA . 51084 1 278 . 1 . 1 64 64 VAL CB C 13 34.525 0.2 . 1 . . . . . 236 VAL CB . 51084 1 279 . 1 . 1 64 64 VAL N N 15 113.692 0.06 . 1 . . . . . 236 VAL N . 51084 1 280 . 1 . 1 65 65 ALA H H 1 7.478 0.01 . 1 . . . . . 237 ALA H . 51084 1 281 . 1 . 1 65 65 ALA C C 13 175.743 0.01 . 1 . . . . . 237 ALA C . 51084 1 282 . 1 . 1 65 65 ALA CA C 13 51.542 0.05 . 1 . . . . . 237 ALA CA . 51084 1 283 . 1 . 1 65 65 ALA CB C 13 23.948 0.2 . 1 . . . . . 237 ALA CB . 51084 1 284 . 1 . 1 65 65 ALA N N 15 119.725 0.01 . 1 . . . . . 237 ALA N . 51084 1 285 . 1 . 1 66 66 ILE H H 1 8.564 0.01 . 1 . . . . . 238 ILE H . 51084 1 286 . 1 . 1 66 66 ILE C C 13 175.322 0.03 . 1 . . . . . 238 ILE C . 51084 1 287 . 1 . 1 66 66 ILE CA C 13 59.744 0.09 . 1 . . . . . 238 ILE CA . 51084 1 288 . 1 . 1 66 66 ILE CB C 13 42.714 0.2 . 1 . . . . . 238 ILE CB . 51084 1 289 . 1 . 1 66 66 ILE N N 15 118.562 0.04 . 1 . . . . . 238 ILE N . 51084 1 290 . 1 . 1 67 67 CYS H H 1 8.938 0.01 . 1 . . . . . 239 CYS H . 51084 1 291 . 1 . 1 67 67 CYS C C 13 172.076 0.2 . 1 . . . . . 239 CYS C . 51084 1 292 . 1 . 1 67 67 CYS CA C 13 55.327 0.2 . 1 . . . . . 239 CYS CA . 51084 1 293 . 1 . 1 67 67 CYS N N 15 126.828 0.07 . 1 . . . . . 239 CYS N . 51084 1 294 . 1 . 1 69 69 LYS C C 13 175.17 0.03 . 1 . . . . . 241 LYS C . 51084 1 295 . 1 . 1 69 69 LYS CA C 13 55.307 0.03 . 1 . . . . . 241 LYS CA . 51084 1 296 . 1 . 1 69 69 LYS CB C 13 33.712 0 . 1 . . . . . 241 LYS CB . 51084 1 297 . 1 . 1 70 70 SER H H 1 8.317 0.01 . 1 . . . . . 242 SER H . 51084 1 298 . 1 . 1 70 70 SER C C 13 176.768 0 . 1 . . . . . 242 SER C . 51084 1 299 . 1 . 1 70 70 SER CA C 13 57.555 0.07 . 1 . . . . . 242 SER CA . 51084 1 300 . 1 . 1 70 70 SER CB C 13 63.699 0 . 1 . . . . . 242 SER CB . 51084 1 301 . 1 . 1 70 70 SER N N 15 120.446 0.05 . 1 . . . . . 242 SER N . 51084 1 302 . 1 . 1 71 71 GLY H H 1 9.085 0.01 . 1 . . . . . 243 GLY H . 51084 1 303 . 1 . 1 71 71 GLY C C 13 174.85 0.01 . 1 . . . . . 243 GLY C . 51084 1 304 . 1 . 1 71 71 GLY CA C 13 46.148 0.02 . 1 . . . . . 243 GLY CA . 51084 1 305 . 1 . 1 71 71 GLY N N 15 116.163 0.01 . 1 . . . . . 243 GLY N . 51084 1 306 . 1 . 1 72 72 THR H H 1 8.249 0.01 . 1 . . . . . 244 THR H . 51084 1 307 . 1 . 1 72 72 THR C C 13 176.362 0 . 1 . . . . . 244 THR C . 51084 1 308 . 1 . 1 72 72 THR CA C 13 63.747 0 . 1 . . . . . 244 THR CA . 51084 1 309 . 1 . 1 72 72 THR N N 15 112.688 0.03 . 1 . . . . . 244 THR N . 51084 1 310 . 1 . 1 73 73 THR C C 13 176.13 0.01 . 1 . . . . . 245 THR C . 51084 1 311 . 1 . 1 73 73 THR CA C 13 61.703 0.02 . 1 . . . . . 245 THR CA . 51084 1 312 . 1 . 1 73 73 THR CB C 13 70.597 0 . 1 . . . . . 245 THR CB . 51084 1 313 . 1 . 1 74 74 GLY H H 1 7.838 0.01 . 1 . . . . . 246 GLY H . 51084 1 314 . 1 . 1 74 74 GLY C C 13 173.474 0.01 . 1 . . . . . 246 GLY C . 51084 1 315 . 1 . 1 74 74 GLY CA C 13 45.896 0.03 . 1 . . . . . 246 GLY CA . 51084 1 316 . 1 . 1 74 74 GLY N N 15 109.815 0.06 . 1 . . . . . 246 GLY N . 51084 1 317 . 1 . 1 75 75 GLU H H 1 7.911 0.01 . 1 . . . . . 247 GLU H . 51084 1 318 . 1 . 1 75 75 GLU C C 13 176.382 0.01 . 1 . . . . . 247 GLU C . 51084 1 319 . 1 . 1 75 75 GLU CA C 13 55.85 0.04 . 1 . . . . . 247 GLU CA . 51084 1 320 . 1 . 1 75 75 GLU CB C 13 31.342 0 . 1 . . . . . 247 GLU CB . 51084 1 321 . 1 . 1 75 75 GLU N N 15 119.753 0.02 . 1 . . . . . 247 GLU N . 51084 1 322 . 1 . 1 76 76 SER H H 1 8.403 0.01 . 1 . . . . . 248 SER H . 51084 1 323 . 1 . 1 76 76 SER C C 13 172.967 0 . 1 . . . . . 248 SER C . 51084 1 324 . 1 . 1 76 76 SER CA C 13 57.938 0.06 . 1 . . . . . 248 SER CA . 51084 1 325 . 1 . 1 76 76 SER CB C 13 64.953 0 . 1 . . . . . 248 SER CB . 51084 1 326 . 1 . 1 76 76 SER N N 15 119.106 0.02 . 1 . . . . . 248 SER N . 51084 1 327 . 1 . 1 77 77 HIS H H 1 8.569 0.01 . 1 . . . . . 249 HIS H . 51084 1 328 . 1 . 1 77 77 HIS C C 13 173.845 0.2 . 1 . . . . . 249 HIS C . 51084 1 329 . 1 . 1 77 77 HIS CA C 13 54.947 0.03 . 1 . . . . . 249 HIS CA . 51084 1 330 . 1 . 1 77 77 HIS CB C 13 31.519 0.2 . 1 . . . . . 249 HIS CB . 51084 1 331 . 1 . 1 77 77 HIS N N 15 119.073 0.02 . 1 . . . . . 249 HIS N . 51084 1 332 . 1 . 1 78 78 TRP H H 1 8.429 0.01 . 1 . . . . . 250 TRP H . 51084 1 333 . 1 . 1 78 78 TRP C C 13 176.268 0.2 . 1 . . . . . 250 TRP C . 51084 1 334 . 1 . 1 78 78 TRP CA C 13 57.894 0.2 . 1 . . . . . 250 TRP CA . 51084 1 335 . 1 . 1 78 78 TRP N N 15 123.628 0.03 . 1 . . . . . 250 TRP N . 51084 1 336 . 1 . 1 80 80 TYR C C 13 178.796 0.2 . 1 . . . . . 252 TYR C . 51084 1 337 . 1 . 1 80 80 TYR CA C 13 57.935 0.02 . 1 . . . . . 252 TYR CA . 51084 1 338 . 1 . 1 80 80 TYR CB C 13 41.587 0.2 . 1 . . . . . 252 TYR CB . 51084 1 339 . 1 . 1 81 81 TYR H H 1 7.357 0.01 . 1 . . . . . 253 TYR H . 51084 1 340 . 1 . 1 81 81 TYR C C 13 175.062 0.01 . 1 . . . . . 253 TYR C . 51084 1 341 . 1 . 1 81 81 TYR CA C 13 58.291 0.02 . 1 . . . . . 253 TYR CA . 51084 1 342 . 1 . 1 81 81 TYR CB C 13 39.144 0.2 . 1 . . . . . 253 TYR CB . 51084 1 343 . 1 . 1 81 81 TYR N N 15 121.876 0.03 . 1 . . . . . 253 TYR N . 51084 1 344 . 1 . 1 82 82 LYS H H 1 8.385 0.01 . 1 . . . . . 254 LYS H . 51084 1 345 . 1 . 1 82 82 LYS C C 13 176.765 0.03 . 1 . . . . . 254 LYS C . 51084 1 346 . 1 . 1 82 82 LYS CA C 13 58.303 0.03 . 1 . . . . . 254 LYS CA . 51084 1 347 . 1 . 1 82 82 LYS CB C 13 33.133 0.2 . 1 . . . . . 254 LYS CB . 51084 1 348 . 1 . 1 82 82 LYS N N 15 120.137 0.05 . 1 . . . . . 254 LYS N . 51084 1 349 . 1 . 1 83 83 ASN H H 1 8.531 0.01 . 1 . . . . . 255 ASN H . 51084 1 350 . 1 . 1 83 83 ASN C C 13 174.007 0.01 . 1 . . . . . 255 ASN C . 51084 1 351 . 1 . 1 83 83 ASN CA C 13 52.673 0.07 . 1 . . . . . 255 ASN CA . 51084 1 352 . 1 . 1 83 83 ASN CB C 13 38.551 0.2 . 1 . . . . . 255 ASN CB . 51084 1 353 . 1 . 1 83 83 ASN N N 15 115.671 0.04 . 1 . . . . . 255 ASN N . 51084 1 354 . 1 . 1 84 84 ILE H H 1 8.107 0.01 . 1 . . . . . 256 ILE H . 51084 1 355 . 1 . 1 84 84 ILE C C 13 176.305 0.2 . 1 . . . . . 256 ILE C . 51084 1 356 . 1 . 1 84 84 ILE CA C 13 60.098 0.01 . 1 . . . . . 256 ILE CA . 51084 1 357 . 1 . 1 84 84 ILE N N 15 124.503 0.03 . 1 . . . . . 256 ILE N . 51084 1 358 . 1 . 1 85 85 GLY H H 1 10.025 0.02 . 1 . . . . . 257 GLY H . 51084 1 359 . 1 . 1 85 85 GLY C C 13 173.183 0.01 . 1 . . . . . 257 GLY C . 51084 1 360 . 1 . 1 85 85 GLY CA C 13 44.699 0.01 . 1 . . . . . 257 GLY CA . 51084 1 361 . 1 . 1 85 85 GLY N N 15 117.892 0.04 . 1 . . . . . 257 GLY N . 51084 1 362 . 1 . 1 86 86 LYS H H 1 8.215 0.01 . 1 . . . . . 258 LYS H . 51084 1 363 . 1 . 1 86 86 LYS C C 13 176.932 0.01 . 1 . . . . . 258 LYS C . 51084 1 364 . 1 . 1 86 86 LYS CA C 13 55.157 0.2 . 1 . . . . . 258 LYS CA . 51084 1 365 . 1 . 1 86 86 LYS CB C 13 34.776 0.2 . 1 . . . . . 258 LYS CB . 51084 1 366 . 1 . 1 86 86 LYS N N 15 119.975 0.01 . 1 . . . . . 258 LYS N . 51084 1 367 . 1 . 1 87 87 CYS H H 1 8.777 0.01 . 1 . . . . . 259 CYS H . 51084 1 368 . 1 . 1 87 87 CYS C C 13 172.493 0.2 . 1 . . . . . 259 CYS C . 51084 1 369 . 1 . 1 87 87 CYS CA C 13 53.351 0.2 . 1 . . . . . 259 CYS CA . 51084 1 370 . 1 . 1 87 87 CYS N N 15 122.225 0.04 . 1 . . . . . 259 CYS N . 51084 1 371 . 1 . 1 88 88 PRO C C 13 175.387 0.2 . 1 . . . . . 260 PRO C . 51084 1 372 . 1 . 1 88 88 PRO CA C 13 62.43 0.02 . 1 . . . . . 260 PRO CA . 51084 1 373 . 1 . 1 88 88 PRO CB C 13 31.895 0.2 . 1 . . . . . 260 PRO CB . 51084 1 374 . 1 . 1 89 89 ASP H H 1 8.219 0.01 . 1 . . . . . 261 ASP H . 51084 1 375 . 1 . 1 89 89 ASP C C 13 173.929 0.2 . 1 . . . . . 261 ASP C . 51084 1 376 . 1 . 1 89 89 ASP CA C 13 52.975 0.2 . 1 . . . . . 261 ASP CA . 51084 1 377 . 1 . 1 89 89 ASP N N 15 121.937 0.01 . 1 . . . . . 261 ASP N . 51084 1 378 . 1 . 1 90 90 PRO N N 15 121.937 0.01 . 1 . . . . . 262 PRO N . 51084 1 stop_ save_