data_51999 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51999 _Entry.Title ; Methyl assignments of the light chain from the open MHC mutant HLA-B*37:01-G121C/b2m-H32C/FEDLRVJSF(photoB37) human MHC-I protein complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-15 _Entry.Accession_date 2023-06-15 _Entry.Last_release_date 2023-06-15 _Entry.Original_release_date 2023-06-15 _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 Claire Woodward . H. . 0000-0002-0373-6318 51999 2 Nikolaos Sgourakis . G. . 0000-0003-3655-3902 51999 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51999 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 51999 '1H chemical shifts' 105 51999 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 1 . . 2023-10-03 . original BMRB . 51999 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51999 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37543367 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Chicken Tapasin ortholog can chaperone empty HLA-B*37:01 molecules independent of other peptide-loading components ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 299 _Citation.Journal_issue 10 _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 105136 _Citation.Page_last 105136 _Citation.Year 2023 _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 Georgia Papadaki G. F. . . 51999 1 2 Claire Woodward C. H. . . 51999 1 3 Michael Young M. C. . . 51999 1 4 Trenton Winters T. J. . . 51999 1 5 George Burslem G. M. . . 51999 1 6 Nikolaos Sgourakis N. G. . . 51999 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51999 _Assembly.ID 1 _Assembly.Name 'open beta-2 microglobulin-H32C in complex with open MHC mutant B*37:01-G121C and photoB37 peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 'beta-2 microglbulin-H32C' 1 $entity_1 . . yes native no no . 'light chain' 'H32C mutant' 51999 1 2 HLA-B*37:01 2 $entity_2 . . no native no no . 'heavy chain' 'G121C mutant' 51999 1 3 'photoB37 peptide' 3 $entity_3 . . no native no no . peptide FEDLRVJSF 51999 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 32 32 SG . 2 . 2 CYS 121 121 SG . . . . . . . . . . . . 51999 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51999 _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 ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFCPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 100 _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 H32C _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51999 1 2 . ILE . 51999 1 3 . GLN . 51999 1 4 . ARG . 51999 1 5 . THR . 51999 1 6 . PRO . 51999 1 7 . LYS . 51999 1 8 . ILE . 51999 1 9 . GLN . 51999 1 10 . VAL . 51999 1 11 . TYR . 51999 1 12 . SER . 51999 1 13 . ARG . 51999 1 14 . HIS . 51999 1 15 . PRO . 51999 1 16 . ALA . 51999 1 17 . GLU . 51999 1 18 . ASN . 51999 1 19 . GLY . 51999 1 20 . LYS . 51999 1 21 . SER . 51999 1 22 . ASN . 51999 1 23 . PHE . 51999 1 24 . LEU . 51999 1 25 . ASN . 51999 1 26 . CYS . 51999 1 27 . TYR . 51999 1 28 . VAL . 51999 1 29 . SER . 51999 1 30 . GLY . 51999 1 31 . PHE . 51999 1 32 . CYS . 51999 1 33 . PRO . 51999 1 34 . SER . 51999 1 35 . ASP . 51999 1 36 . ILE . 51999 1 37 . GLU . 51999 1 38 . VAL . 51999 1 39 . ASP . 51999 1 40 . LEU . 51999 1 41 . LEU . 51999 1 42 . LYS . 51999 1 43 . ASN . 51999 1 44 . GLY . 51999 1 45 . GLU . 51999 1 46 . ARG . 51999 1 47 . ILE . 51999 1 48 . GLU . 51999 1 49 . LYS . 51999 1 50 . VAL . 51999 1 51 . GLU . 51999 1 52 . HIS . 51999 1 53 . SER . 51999 1 54 . ASP . 51999 1 55 . LEU . 51999 1 56 . SER . 51999 1 57 . PHE . 51999 1 58 . SER . 51999 1 59 . LYS . 51999 1 60 . ASP . 51999 1 61 . TRP . 51999 1 62 . SER . 51999 1 63 . PHE . 51999 1 64 . TYR . 51999 1 65 . LEU . 51999 1 66 . LEU . 51999 1 67 . TYR . 51999 1 68 . TYR . 51999 1 69 . THR . 51999 1 70 . GLU . 51999 1 71 . PHE . 51999 1 72 . THR . 51999 1 73 . PRO . 51999 1 74 . THR . 51999 1 75 . GLU . 51999 1 76 . LYS . 51999 1 77 . ASP . 51999 1 78 . GLU . 51999 1 79 . TYR . 51999 1 80 . ALA . 51999 1 81 . CYS . 51999 1 82 . ARG . 51999 1 83 . VAL . 51999 1 84 . ASN . 51999 1 85 . HIS . 51999 1 86 . VAL . 51999 1 87 . THR . 51999 1 88 . LEU . 51999 1 89 . SER . 51999 1 90 . GLN . 51999 1 91 . PRO . 51999 1 92 . LYS . 51999 1 93 . ILE . 51999 1 94 . VAL . 51999 1 95 . LYS . 51999 1 96 . TRP . 51999 1 97 . ASP . 51999 1 98 . ARG . 51999 1 99 . ASP . 51999 1 100 . MET . 51999 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 51999 1 . ILE 2 2 51999 1 . GLN 3 3 51999 1 . ARG 4 4 51999 1 . THR 5 5 51999 1 . PRO 6 6 51999 1 . LYS 7 7 51999 1 . ILE 8 8 51999 1 . GLN 9 9 51999 1 . VAL 10 10 51999 1 . TYR 11 11 51999 1 . SER 12 12 51999 1 . ARG 13 13 51999 1 . HIS 14 14 51999 1 . PRO 15 15 51999 1 . ALA 16 16 51999 1 . GLU 17 17 51999 1 . ASN 18 18 51999 1 . GLY 19 19 51999 1 . LYS 20 20 51999 1 . SER 21 21 51999 1 . ASN 22 22 51999 1 . PHE 23 23 51999 1 . LEU 24 24 51999 1 . ASN 25 25 51999 1 . CYS 26 26 51999 1 . TYR 27 27 51999 1 . VAL 28 28 51999 1 . SER 29 29 51999 1 . GLY 30 30 51999 1 . PHE 31 31 51999 1 . CYS 32 32 51999 1 . PRO 33 33 51999 1 . SER 34 34 51999 1 . ASP 35 35 51999 1 . ILE 36 36 51999 1 . GLU 37 37 51999 1 . VAL 38 38 51999 1 . ASP 39 39 51999 1 . LEU 40 40 51999 1 . LEU 41 41 51999 1 . LYS 42 42 51999 1 . ASN 43 43 51999 1 . GLY 44 44 51999 1 . GLU 45 45 51999 1 . ARG 46 46 51999 1 . ILE 47 47 51999 1 . GLU 48 48 51999 1 . LYS 49 49 51999 1 . VAL 50 50 51999 1 . GLU 51 51 51999 1 . HIS 52 52 51999 1 . SER 53 53 51999 1 . ASP 54 54 51999 1 . LEU 55 55 51999 1 . SER 56 56 51999 1 . PHE 57 57 51999 1 . SER 58 58 51999 1 . LYS 59 59 51999 1 . ASP 60 60 51999 1 . TRP 61 61 51999 1 . SER 62 62 51999 1 . PHE 63 63 51999 1 . TYR 64 64 51999 1 . LEU 65 65 51999 1 . LEU 66 66 51999 1 . TYR 67 67 51999 1 . TYR 68 68 51999 1 . THR 69 69 51999 1 . GLU 70 70 51999 1 . PHE 71 71 51999 1 . THR 72 72 51999 1 . PRO 73 73 51999 1 . THR 74 74 51999 1 . GLU 75 75 51999 1 . LYS 76 76 51999 1 . ASP 77 77 51999 1 . GLU 78 78 51999 1 . TYR 79 79 51999 1 . ALA 80 80 51999 1 . CYS 81 81 51999 1 . ARG 82 82 51999 1 . VAL 83 83 51999 1 . ASN 84 84 51999 1 . HIS 85 85 51999 1 . VAL 86 86 51999 1 . THR 87 87 51999 1 . LEU 88 88 51999 1 . SER 89 89 51999 1 . GLN 90 90 51999 1 . PRO 91 91 51999 1 . LYS 92 92 51999 1 . ILE 93 93 51999 1 . VAL 94 94 51999 1 . LYS 95 95 51999 1 . TRP 96 96 51999 1 . ASP 97 97 51999 1 . ARG 98 98 51999 1 . ASP 99 99 51999 1 . MET 100 100 51999 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51999 _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 ; MGSHSMRYFHTSVSRPGRGE PRFISVGYVDDTQFVRFDSD AASPRTEPRAPWIEQEGPEY WDRETQISKTNTQTYREDLR TLLRYYNQSEAGSHTIQRMS GCDVGPDGRLLRGYNQFAYD CKDYIALNEDLSSWTAADTA AQITQRKWEAARVAEQDRAY LEGTCVEWLRRYLENGKETL QRADPPKTHVTHHPISDHEA TLRCWALGFYPAEITLTWQR DGEDQTQDTELVETRPAGDR TFQKWAAVVVPSGEEQRYTC HVQHEGLPKPLTLRWEPGSL HHILDAQKMVWNHR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 294 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation G121C _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51999 2 2 . GLY . 51999 2 3 . SER . 51999 2 4 . HIS . 51999 2 5 . SER . 51999 2 6 . MET . 51999 2 7 . ARG . 51999 2 8 . TYR . 51999 2 9 . PHE . 51999 2 10 . HIS . 51999 2 11 . THR . 51999 2 12 . SER . 51999 2 13 . VAL . 51999 2 14 . SER . 51999 2 15 . ARG . 51999 2 16 . PRO . 51999 2 17 . GLY . 51999 2 18 . ARG . 51999 2 19 . GLY . 51999 2 20 . GLU . 51999 2 21 . PRO . 51999 2 22 . ARG . 51999 2 23 . PHE . 51999 2 24 . ILE . 51999 2 25 . SER . 51999 2 26 . VAL . 51999 2 27 . GLY . 51999 2 28 . TYR . 51999 2 29 . VAL . 51999 2 30 . ASP . 51999 2 31 . ASP . 51999 2 32 . THR . 51999 2 33 . GLN . 51999 2 34 . PHE . 51999 2 35 . VAL . 51999 2 36 . ARG . 51999 2 37 . PHE . 51999 2 38 . ASP . 51999 2 39 . SER . 51999 2 40 . ASP . 51999 2 41 . ALA . 51999 2 42 . ALA . 51999 2 43 . SER . 51999 2 44 . PRO . 51999 2 45 . ARG . 51999 2 46 . THR . 51999 2 47 . GLU . 51999 2 48 . PRO . 51999 2 49 . ARG . 51999 2 50 . ALA . 51999 2 51 . PRO . 51999 2 52 . TRP . 51999 2 53 . ILE . 51999 2 54 . GLU . 51999 2 55 . GLN . 51999 2 56 . GLU . 51999 2 57 . GLY . 51999 2 58 . PRO . 51999 2 59 . GLU . 51999 2 60 . TYR . 51999 2 61 . TRP . 51999 2 62 . ASP . 51999 2 63 . ARG . 51999 2 64 . GLU . 51999 2 65 . THR . 51999 2 66 . GLN . 51999 2 67 . ILE . 51999 2 68 . SER . 51999 2 69 . LYS . 51999 2 70 . THR . 51999 2 71 . ASN . 51999 2 72 . THR . 51999 2 73 . GLN . 51999 2 74 . THR . 51999 2 75 . TYR . 51999 2 76 . ARG . 51999 2 77 . GLU . 51999 2 78 . ASP . 51999 2 79 . LEU . 51999 2 80 . ARG . 51999 2 81 . THR . 51999 2 82 . LEU . 51999 2 83 . LEU . 51999 2 84 . ARG . 51999 2 85 . TYR . 51999 2 86 . TYR . 51999 2 87 . ASN . 51999 2 88 . GLN . 51999 2 89 . SER . 51999 2 90 . GLU . 51999 2 91 . ALA . 51999 2 92 . GLY . 51999 2 93 . SER . 51999 2 94 . HIS . 51999 2 95 . THR . 51999 2 96 . ILE . 51999 2 97 . GLN . 51999 2 98 . ARG . 51999 2 99 . MET . 51999 2 100 . SER . 51999 2 101 . GLY . 51999 2 102 . CYS . 51999 2 103 . ASP . 51999 2 104 . VAL . 51999 2 105 . GLY . 51999 2 106 . PRO . 51999 2 107 . ASP . 51999 2 108 . GLY . 51999 2 109 . ARG . 51999 2 110 . LEU . 51999 2 111 . LEU . 51999 2 112 . ARG . 51999 2 113 . GLY . 51999 2 114 . TYR . 51999 2 115 . ASN . 51999 2 116 . GLN . 51999 2 117 . PHE . 51999 2 118 . ALA . 51999 2 119 . TYR . 51999 2 120 . ASP . 51999 2 121 . CYS . 51999 2 122 . LYS . 51999 2 123 . ASP . 51999 2 124 . TYR . 51999 2 125 . ILE . 51999 2 126 . ALA . 51999 2 127 . LEU . 51999 2 128 . ASN . 51999 2 129 . GLU . 51999 2 130 . ASP . 51999 2 131 . LEU . 51999 2 132 . SER . 51999 2 133 . SER . 51999 2 134 . TRP . 51999 2 135 . THR . 51999 2 136 . ALA . 51999 2 137 . ALA . 51999 2 138 . ASP . 51999 2 139 . THR . 51999 2 140 . ALA . 51999 2 141 . ALA . 51999 2 142 . GLN . 51999 2 143 . ILE . 51999 2 144 . THR . 51999 2 145 . GLN . 51999 2 146 . ARG . 51999 2 147 . LYS . 51999 2 148 . TRP . 51999 2 149 . GLU . 51999 2 150 . ALA . 51999 2 151 . ALA . 51999 2 152 . ARG . 51999 2 153 . VAL . 51999 2 154 . ALA . 51999 2 155 . GLU . 51999 2 156 . GLN . 51999 2 157 . ASP . 51999 2 158 . ARG . 51999 2 159 . ALA . 51999 2 160 . TYR . 51999 2 161 . LEU . 51999 2 162 . GLU . 51999 2 163 . GLY . 51999 2 164 . THR . 51999 2 165 . CYS . 51999 2 166 . VAL . 51999 2 167 . GLU . 51999 2 168 . TRP . 51999 2 169 . LEU . 51999 2 170 . ARG . 51999 2 171 . ARG . 51999 2 172 . TYR . 51999 2 173 . LEU . 51999 2 174 . GLU . 51999 2 175 . ASN . 51999 2 176 . GLY . 51999 2 177 . LYS . 51999 2 178 . GLU . 51999 2 179 . THR . 51999 2 180 . LEU . 51999 2 181 . GLN . 51999 2 182 . ARG . 51999 2 183 . ALA . 51999 2 184 . ASP . 51999 2 185 . PRO . 51999 2 186 . PRO . 51999 2 187 . LYS . 51999 2 188 . THR . 51999 2 189 . HIS . 51999 2 190 . VAL . 51999 2 191 . THR . 51999 2 192 . HIS . 51999 2 193 . HIS . 51999 2 194 . PRO . 51999 2 195 . ILE . 51999 2 196 . SER . 51999 2 197 . ASP . 51999 2 198 . HIS . 51999 2 199 . GLU . 51999 2 200 . ALA . 51999 2 201 . THR . 51999 2 202 . LEU . 51999 2 203 . ARG . 51999 2 204 . CYS . 51999 2 205 . TRP . 51999 2 206 . ALA . 51999 2 207 . LEU . 51999 2 208 . GLY . 51999 2 209 . PHE . 51999 2 210 . TYR . 51999 2 211 . PRO . 51999 2 212 . ALA . 51999 2 213 . GLU . 51999 2 214 . ILE . 51999 2 215 . THR . 51999 2 216 . LEU . 51999 2 217 . THR . 51999 2 218 . TRP . 51999 2 219 . GLN . 51999 2 220 . ARG . 51999 2 221 . ASP . 51999 2 222 . GLY . 51999 2 223 . GLU . 51999 2 224 . ASP . 51999 2 225 . GLN . 51999 2 226 . THR . 51999 2 227 . GLN . 51999 2 228 . ASP . 51999 2 229 . THR . 51999 2 230 . GLU . 51999 2 231 . LEU . 51999 2 232 . VAL . 51999 2 233 . GLU . 51999 2 234 . THR . 51999 2 235 . ARG . 51999 2 236 . PRO . 51999 2 237 . ALA . 51999 2 238 . GLY . 51999 2 239 . ASP . 51999 2 240 . ARG . 51999 2 241 . THR . 51999 2 242 . PHE . 51999 2 243 . GLN . 51999 2 244 . LYS . 51999 2 245 . TRP . 51999 2 246 . ALA . 51999 2 247 . ALA . 51999 2 248 . VAL . 51999 2 249 . VAL . 51999 2 250 . VAL . 51999 2 251 . PRO . 51999 2 252 . SER . 51999 2 253 . GLY . 51999 2 254 . GLU . 51999 2 255 . GLU . 51999 2 256 . GLN . 51999 2 257 . ARG . 51999 2 258 . TYR . 51999 2 259 . THR . 51999 2 260 . CYS . 51999 2 261 . HIS . 51999 2 262 . VAL . 51999 2 263 . GLN . 51999 2 264 . HIS . 51999 2 265 . GLU . 51999 2 266 . GLY . 51999 2 267 . LEU . 51999 2 268 . PRO . 51999 2 269 . LYS . 51999 2 270 . PRO . 51999 2 271 . LEU . 51999 2 272 . THR . 51999 2 273 . LEU . 51999 2 274 . ARG . 51999 2 275 . TRP . 51999 2 276 . GLU . 51999 2 277 . PRO . 51999 2 278 . GLY . 51999 2 279 . SER . 51999 2 280 . LEU . 51999 2 281 . HIS . 51999 2 282 . HIS . 51999 2 283 . ILE . 51999 2 284 . LEU . 51999 2 285 . ASP . 51999 2 286 . ALA . 51999 2 287 . GLN . 51999 2 288 . LYS . 51999 2 289 . MET . 51999 2 290 . VAL . 51999 2 291 . TRP . 51999 2 292 . ASN . 51999 2 293 . HIS . 51999 2 294 . ARG . 51999 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 51999 2 . GLY 2 2 51999 2 . SER 3 3 51999 2 . HIS 4 4 51999 2 . SER 5 5 51999 2 . MET 6 6 51999 2 . ARG 7 7 51999 2 . TYR 8 8 51999 2 . PHE 9 9 51999 2 . HIS 10 10 51999 2 . THR 11 11 51999 2 . SER 12 12 51999 2 . VAL 13 13 51999 2 . SER 14 14 51999 2 . ARG 15 15 51999 2 . PRO 16 16 51999 2 . GLY 17 17 51999 2 . ARG 18 18 51999 2 . GLY 19 19 51999 2 . GLU 20 20 51999 2 . PRO 21 21 51999 2 . ARG 22 22 51999 2 . PHE 23 23 51999 2 . ILE 24 24 51999 2 . SER 25 25 51999 2 . VAL 26 26 51999 2 . GLY 27 27 51999 2 . TYR 28 28 51999 2 . VAL 29 29 51999 2 . ASP 30 30 51999 2 . ASP 31 31 51999 2 . THR 32 32 51999 2 . GLN 33 33 51999 2 . PHE 34 34 51999 2 . VAL 35 35 51999 2 . ARG 36 36 51999 2 . PHE 37 37 51999 2 . ASP 38 38 51999 2 . SER 39 39 51999 2 . ASP 40 40 51999 2 . ALA 41 41 51999 2 . ALA 42 42 51999 2 . SER 43 43 51999 2 . PRO 44 44 51999 2 . ARG 45 45 51999 2 . THR 46 46 51999 2 . GLU 47 47 51999 2 . PRO 48 48 51999 2 . ARG 49 49 51999 2 . ALA 50 50 51999 2 . PRO 51 51 51999 2 . TRP 52 52 51999 2 . ILE 53 53 51999 2 . GLU 54 54 51999 2 . GLN 55 55 51999 2 . GLU 56 56 51999 2 . GLY 57 57 51999 2 . PRO 58 58 51999 2 . GLU 59 59 51999 2 . TYR 60 60 51999 2 . TRP 61 61 51999 2 . ASP 62 62 51999 2 . ARG 63 63 51999 2 . GLU 64 64 51999 2 . THR 65 65 51999 2 . GLN 66 66 51999 2 . ILE 67 67 51999 2 . SER 68 68 51999 2 . LYS 69 69 51999 2 . THR 70 70 51999 2 . ASN 71 71 51999 2 . THR 72 72 51999 2 . GLN 73 73 51999 2 . THR 74 74 51999 2 . TYR 75 75 51999 2 . ARG 76 76 51999 2 . GLU 77 77 51999 2 . ASP 78 78 51999 2 . LEU 79 79 51999 2 . ARG 80 80 51999 2 . THR 81 81 51999 2 . LEU 82 82 51999 2 . LEU 83 83 51999 2 . ARG 84 84 51999 2 . TYR 85 85 51999 2 . TYR 86 86 51999 2 . ASN 87 87 51999 2 . GLN 88 88 51999 2 . SER 89 89 51999 2 . GLU 90 90 51999 2 . ALA 91 91 51999 2 . GLY 92 92 51999 2 . SER 93 93 51999 2 . HIS 94 94 51999 2 . THR 95 95 51999 2 . ILE 96 96 51999 2 . GLN 97 97 51999 2 . ARG 98 98 51999 2 . MET 99 99 51999 2 . SER 100 100 51999 2 . GLY 101 101 51999 2 . CYS 102 102 51999 2 . ASP 103 103 51999 2 . VAL 104 104 51999 2 . GLY 105 105 51999 2 . PRO 106 106 51999 2 . ASP 107 107 51999 2 . GLY 108 108 51999 2 . ARG 109 109 51999 2 . LEU 110 110 51999 2 . LEU 111 111 51999 2 . ARG 112 112 51999 2 . GLY 113 113 51999 2 . TYR 114 114 51999 2 . ASN 115 115 51999 2 . GLN 116 116 51999 2 . PHE 117 117 51999 2 . ALA 118 118 51999 2 . TYR 119 119 51999 2 . ASP 120 120 51999 2 . CYS 121 121 51999 2 . LYS 122 122 51999 2 . ASP 123 123 51999 2 . TYR 124 124 51999 2 . ILE 125 125 51999 2 . ALA 126 126 51999 2 . LEU 127 127 51999 2 . ASN 128 128 51999 2 . GLU 129 129 51999 2 . ASP 130 130 51999 2 . LEU 131 131 51999 2 . SER 132 132 51999 2 . SER 133 133 51999 2 . TRP 134 134 51999 2 . THR 135 135 51999 2 . ALA 136 136 51999 2 . ALA 137 137 51999 2 . ASP 138 138 51999 2 . THR 139 139 51999 2 . ALA 140 140 51999 2 . ALA 141 141 51999 2 . GLN 142 142 51999 2 . ILE 143 143 51999 2 . THR 144 144 51999 2 . GLN 145 145 51999 2 . ARG 146 146 51999 2 . LYS 147 147 51999 2 . TRP 148 148 51999 2 . GLU 149 149 51999 2 . ALA 150 150 51999 2 . ALA 151 151 51999 2 . ARG 152 152 51999 2 . VAL 153 153 51999 2 . ALA 154 154 51999 2 . GLU 155 155 51999 2 . GLN 156 156 51999 2 . ASP 157 157 51999 2 . ARG 158 158 51999 2 . ALA 159 159 51999 2 . TYR 160 160 51999 2 . LEU 161 161 51999 2 . GLU 162 162 51999 2 . GLY 163 163 51999 2 . THR 164 164 51999 2 . CYS 165 165 51999 2 . VAL 166 166 51999 2 . GLU 167 167 51999 2 . TRP 168 168 51999 2 . LEU 169 169 51999 2 . ARG 170 170 51999 2 . ARG 171 171 51999 2 . TYR 172 172 51999 2 . LEU 173 173 51999 2 . GLU 174 174 51999 2 . ASN 175 175 51999 2 . GLY 176 176 51999 2 . LYS 177 177 51999 2 . GLU 178 178 51999 2 . THR 179 179 51999 2 . LEU 180 180 51999 2 . GLN 181 181 51999 2 . ARG 182 182 51999 2 . ALA 183 183 51999 2 . ASP 184 184 51999 2 . PRO 185 185 51999 2 . PRO 186 186 51999 2 . LYS 187 187 51999 2 . THR 188 188 51999 2 . HIS 189 189 51999 2 . VAL 190 190 51999 2 . THR 191 191 51999 2 . HIS 192 192 51999 2 . HIS 193 193 51999 2 . PRO 194 194 51999 2 . ILE 195 195 51999 2 . SER 196 196 51999 2 . ASP 197 197 51999 2 . HIS 198 198 51999 2 . GLU 199 199 51999 2 . ALA 200 200 51999 2 . THR 201 201 51999 2 . LEU 202 202 51999 2 . ARG 203 203 51999 2 . CYS 204 204 51999 2 . TRP 205 205 51999 2 . ALA 206 206 51999 2 . LEU 207 207 51999 2 . GLY 208 208 51999 2 . PHE 209 209 51999 2 . TYR 210 210 51999 2 . PRO 211 211 51999 2 . ALA 212 212 51999 2 . GLU 213 213 51999 2 . ILE 214 214 51999 2 . THR 215 215 51999 2 . LEU 216 216 51999 2 . THR 217 217 51999 2 . TRP 218 218 51999 2 . GLN 219 219 51999 2 . ARG 220 220 51999 2 . ASP 221 221 51999 2 . GLY 222 222 51999 2 . GLU 223 223 51999 2 . ASP 224 224 51999 2 . GLN 225 225 51999 2 . THR 226 226 51999 2 . GLN 227 227 51999 2 . ASP 228 228 51999 2 . THR 229 229 51999 2 . GLU 230 230 51999 2 . LEU 231 231 51999 2 . VAL 232 232 51999 2 . GLU 233 233 51999 2 . THR 234 234 51999 2 . ARG 235 235 51999 2 . PRO 236 236 51999 2 . ALA 237 237 51999 2 . GLY 238 238 51999 2 . ASP 239 239 51999 2 . ARG 240 240 51999 2 . THR 241 241 51999 2 . PHE 242 242 51999 2 . GLN 243 243 51999 2 . LYS 244 244 51999 2 . TRP 245 245 51999 2 . ALA 246 246 51999 2 . ALA 247 247 51999 2 . VAL 248 248 51999 2 . VAL 249 249 51999 2 . VAL 250 250 51999 2 . PRO 251 251 51999 2 . SER 252 252 51999 2 . GLY 253 253 51999 2 . GLU 254 254 51999 2 . GLU 255 255 51999 2 . GLN 256 256 51999 2 . ARG 257 257 51999 2 . TYR 258 258 51999 2 . THR 259 259 51999 2 . CYS 260 260 51999 2 . HIS 261 261 51999 2 . VAL 262 262 51999 2 . GLN 263 263 51999 2 . HIS 264 264 51999 2 . GLU 265 265 51999 2 . GLY 266 266 51999 2 . LEU 267 267 51999 2 . PRO 268 268 51999 2 . LYS 269 269 51999 2 . PRO 270 270 51999 2 . LEU 271 271 51999 2 . THR 272 272 51999 2 . LEU 273 273 51999 2 . ARG 274 274 51999 2 . TRP 275 275 51999 2 . GLU 276 276 51999 2 . PRO 277 277 51999 2 . GLY 278 278 51999 2 . SER 279 279 51999 2 . LEU 280 280 51999 2 . HIS 281 281 51999 2 . HIS 282 282 51999 2 . ILE 283 283 51999 2 . LEU 284 284 51999 2 . ASP 285 285 51999 2 . ALA 286 286 51999 2 . GLN 287 287 51999 2 . LYS 288 288 51999 2 . MET 289 289 51999 2 . VAL 290 290 51999 2 . TRP 291 291 51999 2 . ASN 292 292 51999 2 . HIS 293 293 51999 2 . ARG 294 294 51999 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51999 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _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 ; FEDLRVJSF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 'The residue J is 3-amino-3-(2-nitrophenyl)-propionic acid.' _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 . PHE . 51999 3 2 . GLU . 51999 3 3 . ASP . 51999 3 4 . LEU . 51999 3 5 . ARG . 51999 3 6 . VAL . 51999 3 7 . X . 51999 3 8 . SER . 51999 3 9 . PHE . 51999 3 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 . PHE 1 1 51999 3 . GLU 2 2 51999 3 . ASP 3 3 51999 3 . LEU 4 4 51999 3 . ARG 5 5 51999 3 . VAL 6 6 51999 3 . X 7 7 51999 3 . SER 8 8 51999 3 . PHE 9 9 51999 3 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 51999 _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 . . . . . . . . . . . . . 51999 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 51999 _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 'BL21 DE3' . . plasmid . . pet15b . . . 51999 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51999 _Sample.ID 1 _Sample.Name 'methyl-labeled open b2m in complex with open B*37:01 and photoB37 peptide' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'b2m selectively labeled at the AILV methyls' _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 'open beta-2 microglobulin-H32C' '[U-15N; U-2H] 99% 13CH3 AILV methyls' . . 1 $entity_1 . . 385 . . uM . . . . 51999 1 2 'open HLA-B*37:01-G121C' 'natural abundance' . . 2 $entity_2 . . 385 . . uM . . . . 51999 1 3 'photoB37 peptide' 'natural abundance' . . 3 $entity_3 . . 770 . . uM . . . . 51999 1 4 D2O 2H . . . . . . 5 . . % . . . . 51999 1 5 'sodium azide' 'natural abundance' . . . . . . 0.001 . . M . . . . 51999 1 6 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 51999 1 7 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51999 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 51999 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard MHC-I NMR buffer' _Sample_condition_list.Details '20 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 51999 1 pH 7.2 . pH 51999 1 pressure 1 . atm 51999 1 temperature 298 . K 51999 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51999 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51999 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51999 _Software.ID 2 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51999 2 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 51999 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'UPenn Biophysics Core NMR' _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 51999 _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-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51999 1 2 '3D Cm-CmHM NOESY-HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51999 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 51999 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Standard _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 external direct 0.251449530 . . . . . 51999 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51999 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 51999 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name openB3701_b2m.str _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 . _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-13C HMQC' . . . 51999 1 2 '3D Cm-CmHM NOESY-HMQC' . . . 51999 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 2 $software_2 . . 51999 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 ILE HD11 H 1 0.872 . . 1 . . . . . 2 I QD1 . 51999 1 2 . 1 . 1 2 2 ILE HD12 H 1 0.872 . . 1 . . . . . 2 I QD1 . 51999 1 3 . 1 . 1 2 2 ILE HD13 H 1 0.872 . . 1 . . . . . 2 I QD1 . 51999 1 4 . 1 . 1 2 2 ILE CD1 C 13 11.696 . . 1 . . . . . 2 I CD1 . 51999 1 5 . 1 . 1 8 8 ILE HD11 H 1 0.674 . . 1 . . . . . 8 I QD1 . 51999 1 6 . 1 . 1 8 8 ILE HD12 H 1 0.674 . . 1 . . . . . 8 I QD1 . 51999 1 7 . 1 . 1 8 8 ILE HD13 H 1 0.674 . . 1 . . . . . 8 I QD1 . 51999 1 8 . 1 . 1 8 8 ILE CD1 C 13 15.007 . . 1 . . . . . 8 I CD1 . 51999 1 9 . 1 . 1 10 10 VAL HG11 H 1 0.990 . . 1 . . . . . 10 V QG1 . 51999 1 10 . 1 . 1 10 10 VAL HG12 H 1 0.990 . . 1 . . . . . 10 V QG1 . 51999 1 11 . 1 . 1 10 10 VAL HG13 H 1 0.990 . . 1 . . . . . 10 V QG1 . 51999 1 12 . 1 . 1 10 10 VAL HG21 H 1 1.005 . . 1 . . . . . 10 V QG2 . 51999 1 13 . 1 . 1 10 10 VAL HG22 H 1 1.005 . . 1 . . . . . 10 V QG2 . 51999 1 14 . 1 . 1 10 10 VAL HG23 H 1 1.005 . . 1 . . . . . 10 V QG2 . 51999 1 15 . 1 . 1 10 10 VAL CG1 C 13 20.595 . . 1 . . . . . 10 V CG1 . 51999 1 16 . 1 . 1 10 10 VAL CG2 C 13 23.966 . . 1 . . . . . 10 V CG2 . 51999 1 17 . 1 . 1 16 16 ALA HB1 H 1 1.681 . . 1 . . . . . 16 A HB# . 51999 1 18 . 1 . 1 16 16 ALA HB2 H 1 1.681 . . 1 . . . . . 16 A HB# . 51999 1 19 . 1 . 1 16 16 ALA HB3 H 1 1.681 . . 1 . . . . . 16 A HB# . 51999 1 20 . 1 . 1 24 24 LEU HD11 H 1 -0.003 . . 1 . . . . . 24 L QD1 . 51999 1 21 . 1 . 1 24 24 LEU HD12 H 1 -0.003 . . 1 . . . . . 24 L QD1 . 51999 1 22 . 1 . 1 24 24 LEU HD13 H 1 -0.003 . . 1 . . . . . 24 L QD1 . 51999 1 23 . 1 . 1 24 24 LEU HD21 H 1 -0.662 . . 1 . . . . . 24 L QD2 . 51999 1 24 . 1 . 1 24 24 LEU HD22 H 1 -0.662 . . 1 . . . . . 24 L QD2 . 51999 1 25 . 1 . 1 24 24 LEU HD23 H 1 -0.662 . . 1 . . . . . 24 L QD2 . 51999 1 26 . 1 . 1 24 24 LEU CD1 C 13 26.239 . . 1 . . . . . 24 L CD1 . 51999 1 27 . 1 . 1 24 24 LEU CD2 C 13 20.423 . . 1 . . . . . 24 L CD2 . 51999 1 28 . 1 . 1 28 28 VAL HG11 H 1 1.015 . . 1 . . . . . 28 V QG1 . 51999 1 29 . 1 . 1 28 28 VAL HG12 H 1 1.015 . . 1 . . . . . 28 V QG1 . 51999 1 30 . 1 . 1 28 28 VAL HG13 H 1 1.015 . . 1 . . . . . 28 V QG1 . 51999 1 31 . 1 . 1 28 28 VAL HG21 H 1 0.751 . . 1 . . . . . 28 V QG2 . 51999 1 32 . 1 . 1 28 28 VAL HG22 H 1 0.751 . . 1 . . . . . 28 V QG2 . 51999 1 33 . 1 . 1 28 28 VAL HG23 H 1 0.751 . . 1 . . . . . 28 V QG2 . 51999 1 34 . 1 . 1 28 28 VAL CG1 C 13 21.026 . . 1 . . . . . 28 V CG1 . 51999 1 35 . 1 . 1 28 28 VAL CG2 C 13 23.721 . . 1 . . . . . 28 V CG2 . 51999 1 36 . 1 . 1 36 36 ILE HD11 H 1 -0.533 . . 1 . . . . . 36 I QD1 . 51999 1 37 . 1 . 1 36 36 ILE HD12 H 1 -0.533 . . 1 . . . . . 36 I QD1 . 51999 1 38 . 1 . 1 36 36 ILE HD13 H 1 -0.533 . . 1 . . . . . 36 I QD1 . 51999 1 39 . 1 . 1 36 36 ILE CD1 C 13 12.630 . . 1 . . . . . 36 I CD1 . 51999 1 40 . 1 . 1 38 38 VAL HG11 H 1 0.217 . . 1 . . . . . 38 V QG1 . 51999 1 41 . 1 . 1 38 38 VAL HG12 H 1 0.217 . . 1 . . . . . 38 V QG1 . 51999 1 42 . 1 . 1 38 38 VAL HG13 H 1 0.217 . . 1 . . . . . 38 V QG1 . 51999 1 43 . 1 . 1 38 38 VAL HG21 H 1 0.402 . . 1 . . . . . 38 V QG2 . 51999 1 44 . 1 . 1 38 38 VAL HG22 H 1 0.402 . . 1 . . . . . 38 V QG2 . 51999 1 45 . 1 . 1 38 38 VAL HG23 H 1 0.402 . . 1 . . . . . 38 V QG2 . 51999 1 46 . 1 . 1 38 38 VAL CG1 C 13 21.753 . . 1 . . . . . 38 V CG1 . 51999 1 47 . 1 . 1 38 38 VAL CG2 C 13 22.004 . . 1 . . . . . 38 V CG2 . 51999 1 48 . 1 . 1 40 40 LEU HD11 H 1 0.733 . . 1 . . . . . 40 L QD1 . 51999 1 49 . 1 . 1 40 40 LEU HD12 H 1 0.733 . . 1 . . . . . 40 L QD1 . 51999 1 50 . 1 . 1 40 40 LEU HD13 H 1 0.733 . . 1 . . . . . 40 L QD1 . 51999 1 51 . 1 . 1 40 40 LEU HD21 H 1 0.711 . . 1 . . . . . 40 L QD2 . 51999 1 52 . 1 . 1 40 40 LEU HD22 H 1 0.711 . . 1 . . . . . 40 L QD2 . 51999 1 53 . 1 . 1 40 40 LEU HD23 H 1 0.711 . . 1 . . . . . 40 L QD2 . 51999 1 54 . 1 . 1 40 40 LEU CD1 C 13 24.655 . . 1 . . . . . 40 L CD1 . 51999 1 55 . 1 . 1 40 40 LEU CD2 C 13 26.216 . . 1 . . . . . 40 L CD2 . 51999 1 56 . 1 . 1 41 41 LEU HD11 H 1 0.581 . . 1 . . . . . 41 L QD1 . 51999 1 57 . 1 . 1 41 41 LEU HD12 H 1 0.581 . . 1 . . . . . 41 L QD1 . 51999 1 58 . 1 . 1 41 41 LEU HD13 H 1 0.581 . . 1 . . . . . 41 L QD1 . 51999 1 59 . 1 . 1 41 41 LEU HD21 H 1 0.394 . . 1 . . . . . 41 L QD2 . 51999 1 60 . 1 . 1 41 41 LEU HD22 H 1 0.394 . . 1 . . . . . 41 L QD2 . 51999 1 61 . 1 . 1 41 41 LEU HD23 H 1 0.394 . . 1 . . . . . 41 L QD2 . 51999 1 62 . 1 . 1 41 41 LEU CD1 C 13 25.765 . . 1 . . . . . 41 L CD1 . 51999 1 63 . 1 . 1 41 41 LEU CD2 C 13 22.518 . . 1 . . . . . 41 L CD2 . 51999 1 64 . 1 . 1 47 47 ILE HD11 H 1 0.818 . . 1 . . . . . 47 I QD1 . 51999 1 65 . 1 . 1 47 47 ILE HD12 H 1 0.818 . . 1 . . . . . 47 I QD1 . 51999 1 66 . 1 . 1 47 47 ILE HD13 H 1 0.818 . . 1 . . . . . 47 I QD1 . 51999 1 67 . 1 . 1 47 47 ILE CD1 C 13 13.658 . . 1 . . . . . 47 I CD1 . 51999 1 68 . 1 . 1 50 50 VAL HG11 H 1 1.127 . . 1 . . . . . 50 V QG1 . 51999 1 69 . 1 . 1 50 50 VAL HG12 H 1 1.127 . . 1 . . . . . 50 V QG1 . 51999 1 70 . 1 . 1 50 50 VAL HG13 H 1 1.127 . . 1 . . . . . 50 V QG1 . 51999 1 71 . 1 . 1 50 50 VAL HG21 H 1 0.987 . . 1 . . . . . 50 V QG2 . 51999 1 72 . 1 . 1 50 50 VAL HG22 H 1 0.987 . . 1 . . . . . 50 V QG2 . 51999 1 73 . 1 . 1 50 50 VAL HG23 H 1 0.987 . . 1 . . . . . 50 V QG2 . 51999 1 74 . 1 . 1 50 50 VAL CG1 C 13 22.387 . . 1 . . . . . 50 V CG1 . 51999 1 75 . 1 . 1 50 50 VAL CG2 C 13 22.182 . . 1 . . . . . 50 V CG2 . 51999 1 76 . 1 . 1 55 55 LEU HD11 H 1 1.011 . . 2 . . . . . 55 L QD1 . 51999 1 77 . 1 . 1 55 55 LEU HD12 H 1 1.011 . . 2 . . . . . 55 L QD1 . 51999 1 78 . 1 . 1 55 55 LEU HD13 H 1 1.011 . . 2 . . . . . 55 L QD1 . 51999 1 79 . 1 . 1 55 55 LEU HD21 H 1 0.582 . . 2 . . . . . 55 L QD2 . 51999 1 80 . 1 . 1 55 55 LEU HD22 H 1 0.582 . . 2 . . . . . 55 L QD2 . 51999 1 81 . 1 . 1 55 55 LEU HD23 H 1 0.582 . . 2 . . . . . 55 L QD2 . 51999 1 82 . 1 . 1 55 55 LEU CD1 C 13 23.651 . . 2 . . . . . 55 L CD1 . 51999 1 83 . 1 . 1 55 55 LEU CD2 C 13 25.049 . . 2 . . . . . 55 L CD2 . 51999 1 84 . 1 . 1 65 65 LEU HD11 H 1 0.996 . . 1 . . . . . 65 L QD1 . 51999 1 85 . 1 . 1 65 65 LEU HD12 H 1 0.996 . . 1 . . . . . 65 L QD1 . 51999 1 86 . 1 . 1 65 65 LEU HD13 H 1 0.996 . . 1 . . . . . 65 L QD1 . 51999 1 87 . 1 . 1 65 65 LEU HD21 H 1 1.059 . . 1 . . . . . 65 L QD2 . 51999 1 88 . 1 . 1 65 65 LEU HD22 H 1 1.059 . . 1 . . . . . 65 L QD2 . 51999 1 89 . 1 . 1 65 65 LEU HD23 H 1 1.059 . . 1 . . . . . 65 L QD2 . 51999 1 90 . 1 . 1 65 65 LEU CD1 C 13 25.524 . . 1 . . . . . 65 L CD1 . 51999 1 91 . 1 . 1 65 65 LEU CD2 C 13 27.099 . . 1 . . . . . 65 L CD2 . 51999 1 92 . 1 . 1 66 66 LEU HD11 H 1 0.924 . . 1 . . . . . 66 L QD1 . 51999 1 93 . 1 . 1 66 66 LEU HD12 H 1 0.924 . . 1 . . . . . 66 L QD1 . 51999 1 94 . 1 . 1 66 66 LEU HD13 H 1 0.924 . . 1 . . . . . 66 L QD1 . 51999 1 95 . 1 . 1 66 66 LEU HD21 H 1 0.727 . . 1 . . . . . 66 L QD2 . 51999 1 96 . 1 . 1 66 66 LEU HD22 H 1 0.727 . . 1 . . . . . 66 L QD2 . 51999 1 97 . 1 . 1 66 66 LEU HD23 H 1 0.727 . . 1 . . . . . 66 L QD2 . 51999 1 98 . 1 . 1 66 66 LEU CD1 C 13 22.732 . . 1 . . . . . 66 L CD1 . 51999 1 99 . 1 . 1 66 66 LEU CD2 C 13 25.686 . . 1 . . . . . 66 L CD2 . 51999 1 100 . 1 . 1 80 80 ALA HB1 H 1 1.216 . . 1 . . . . . 80 A HB# . 51999 1 101 . 1 . 1 80 80 ALA HB2 H 1 1.216 . . 1 . . . . . 80 A HB# . 51999 1 102 . 1 . 1 80 80 ALA HB3 H 1 1.216 . . 1 . . . . . 80 A HB# . 51999 1 103 . 1 . 1 83 83 VAL HG11 H 1 0.546 . . 1 . . . . . 83 V QG1 . 51999 1 104 . 1 . 1 83 83 VAL HG12 H 1 0.546 . . 1 . . . . . 83 V QG1 . 51999 1 105 . 1 . 1 83 83 VAL HG13 H 1 0.546 . . 1 . . . . . 83 V QG1 . 51999 1 106 . 1 . 1 83 83 VAL HG21 H 1 0.760 . . 1 . . . . . 83 V QG2 . 51999 1 107 . 1 . 1 83 83 VAL HG22 H 1 0.760 . . 1 . . . . . 83 V QG2 . 51999 1 108 . 1 . 1 83 83 VAL HG23 H 1 0.760 . . 1 . . . . . 83 V QG2 . 51999 1 109 . 1 . 1 83 83 VAL CG1 C 13 21.197 . . 1 . . . . . 83 V CG1 . 51999 1 110 . 1 . 1 83 83 VAL CG2 C 13 22.914 . . 1 . . . . . 83 V CG2 . 51999 1 111 . 1 . 1 86 86 VAL HG11 H 1 0.539 . . 1 . . . . . 86 V QG1 . 51999 1 112 . 1 . 1 86 86 VAL HG12 H 1 0.539 . . 1 . . . . . 86 V QG1 . 51999 1 113 . 1 . 1 86 86 VAL HG13 H 1 0.539 . . 1 . . . . . 86 V QG1 . 51999 1 114 . 1 . 1 86 86 VAL HG21 H 1 0.818 . . 1 . . . . . 86 V QG2 . 51999 1 115 . 1 . 1 86 86 VAL HG22 H 1 0.818 . . 1 . . . . . 86 V QG2 . 51999 1 116 . 1 . 1 86 86 VAL HG23 H 1 0.818 . . 1 . . . . . 86 V QG2 . 51999 1 117 . 1 . 1 86 86 VAL CG1 C 13 19.411 . . 1 . . . . . 86 V CG1 . 51999 1 118 . 1 . 1 86 86 VAL CG2 C 13 20.546 . . 1 . . . . . 86 V CG2 . 51999 1 119 . 1 . 1 88 88 LEU HD11 H 1 0.915 . . 1 . . . . . 88 L QD1 . 51999 1 120 . 1 . 1 88 88 LEU HD12 H 1 0.915 . . 1 . . . . . 88 L QD1 . 51999 1 121 . 1 . 1 88 88 LEU HD13 H 1 0.915 . . 1 . . . . . 88 L QD1 . 51999 1 122 . 1 . 1 88 88 LEU HD21 H 1 0.934 . . 1 . . . . . 88 L QD2 . 51999 1 123 . 1 . 1 88 88 LEU HD22 H 1 0.934 . . 1 . . . . . 88 L QD2 . 51999 1 124 . 1 . 1 88 88 LEU HD23 H 1 0.934 . . 1 . . . . . 88 L QD2 . 51999 1 125 . 1 . 1 88 88 LEU CD1 C 13 26.277 . . 1 . . . . . 88 L CD1 . 51999 1 126 . 1 . 1 88 88 LEU CD2 C 13 23.137 . . 1 . . . . . 88 L CD2 . 51999 1 127 . 1 . 1 93 93 ILE HD11 H 1 0.726 . . 1 . . . . . 93 I QD1 . 51999 1 128 . 1 . 1 93 93 ILE HD12 H 1 0.726 . . 1 . . . . . 93 I QD1 . 51999 1 129 . 1 . 1 93 93 ILE HD13 H 1 0.726 . . 1 . . . . . 93 I QD1 . 51999 1 130 . 1 . 1 93 93 ILE CD1 C 13 12.984 . . 1 . . . . . 93 I CD1 . 51999 1 131 . 1 . 1 94 94 VAL HG11 H 1 1.055 . . 1 . . . . . 94 V QG1 . 51999 1 132 . 1 . 1 94 94 VAL HG12 H 1 1.055 . . 1 . . . . . 94 V QG1 . 51999 1 133 . 1 . 1 94 94 VAL HG13 H 1 1.055 . . 1 . . . . . 94 V QG1 . 51999 1 134 . 1 . 1 94 94 VAL HG21 H 1 0.893 . . 1 . . . . . 94 V QG2 . 51999 1 135 . 1 . 1 94 94 VAL HG22 H 1 0.893 . . 1 . . . . . 94 V QG2 . 51999 1 136 . 1 . 1 94 94 VAL HG23 H 1 0.893 . . 1 . . . . . 94 V QG2 . 51999 1 137 . 1 . 1 94 94 VAL CG1 C 13 21.451 . . 1 . . . . . 94 V CG1 . 51999 1 138 . 1 . 1 94 94 VAL CG2 C 13 21.468 . . 1 . . . . . 94 V CG2 . 51999 1 stop_ save_