data_53422 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53422 _Entry.Title ; Assignment of methyl group resonances of Fab fragment from ipilimumab ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-06 _Entry.Accession_date 2025-11-06 _Entry.Last_release_date 2025-11-06 _Entry.Original_release_date 2025-11-06 _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 Faustine Henot . . . . 53422 2 Beatrice Vibert . . . . 53422 3 Jerome Boisbouvier . . . . 53422 4 Oriane Frances . . . . 53422 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 53422 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 53422 '1H chemical shifts' 402 53422 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 . . 2025-11-14 . original BMRB . 53422 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53420 'Chemical Shift Assignment of ipilimumab variable light domain (VL)' 53422 BMRB 53421 'Assignment of methyl group resonances of the Single chain Fragment variable (ScFv) from ipilimumab' 53422 BMRB 53423 'Assignment of methyl group resonances of anti-LAMP1 Fab' 53422 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53422 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A fast and efficient strategy for the NMR assignment of Fab methyl groups ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Faustine Henot . . . . 53422 1 2 Beatrice Vibert . . . . 53422 1 3 Arthur Giraud . . . . 53422 1 4 Sarra Dbira . . . . 53422 1 5 Lionel Imbert . . . . 53422 1 6 Adrien Favier . . . . 53422 1 7 Peter Guntert . . . . 53422 1 8 Severine Clavier . . . . 53422 1 9 Elodie Crublet . . . . 53422 1 10 Camille Doyen . . . . 53422 1 11 Jerome Boisbouvier . . . . 53422 1 12 Oriane Frances . . . . 53422 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Cell-free 53422 1 'IgG1 Fab' 53422 1 'Isotope Labelling' 53422 1 'Methyl groups' 53422 1 'NMR assignment' 53422 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53422 _Assembly.ID 1 _Assembly.Name 'Fab fragment from ipilimumab' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HC 1 $entity_1 . . yes native no no . . . 53422 1 2 LC 2 $entity_2 . . yes native no no . . . 53422 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 48 48 SG . 1 . 1 CYS 122 122 SG . . . 22 CYS SG . . . 96 CYS SG 53422 1 2 disulfide single . 1 . 1 CYS 171 171 SG . 1 . 1 CYS 227 227 SG . . . 145 CYS SG . . . 201 CYS SG 53422 1 3 disulfide single . 2 . 2 CYS 25 25 SG . 2 . 2 CYS 91 91 SG . . . 23 CYS SG . . . 89 CYS SG 53422 1 4 disulfide single . 2 . 2 CYS 137 137 SG . 2 . 2 CYS 197 197 SG . . . 135 CYS SG . . . 195 CYS SG 53422 1 5 disulfide single . 1 . 1 CYS 247 247 SG . 2 . 2 CYS 217 217 SG . . . 221 CYS SG . . . 215 CYS SG 53422 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53422 _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 ; MSGSHHHHHHSSGIEGRGRE NLYFQGQVQLVESGGGVVQP GRSLRLSCAASGFTFSSYTM HWVRQAPGKGLEWVTFISYD GNNKYYADSVKGRFTISRDN SKNTLYLQMNSLRAEDTAIY YCARTGWLGPFDYWGQGTLV TVSSASTKGPSVFPLAPSSK STSGGTAALGCLVKDYFPEP VTVSWNSGALTSGVHTFPAV LQSSGLYSLSSVVTVPSSSL GTQTYICNVNHKPSNTKVDK KVEPKSCDK ; _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 249 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 -25 MET . 53422 1 2 -24 SER . 53422 1 3 -23 GLY . 53422 1 4 -22 SER . 53422 1 5 -21 HIS . 53422 1 6 -20 HIS . 53422 1 7 -19 HIS . 53422 1 8 -18 HIS . 53422 1 9 -17 HIS . 53422 1 10 -16 HIS . 53422 1 11 -15 SER . 53422 1 12 -14 SER . 53422 1 13 -13 GLY . 53422 1 14 -12 ILE . 53422 1 15 -11 GLU . 53422 1 16 -10 GLY . 53422 1 17 -9 ARG . 53422 1 18 -8 GLY . 53422 1 19 -7 ARG . 53422 1 20 -6 GLU . 53422 1 21 -5 ASN . 53422 1 22 -4 LEU . 53422 1 23 -3 TYR . 53422 1 24 -2 PHE . 53422 1 25 -1 GLN . 53422 1 26 0 GLY . 53422 1 27 1 GLN . 53422 1 28 2 VAL . 53422 1 29 3 GLN . 53422 1 30 4 LEU . 53422 1 31 5 VAL . 53422 1 32 6 GLU . 53422 1 33 7 SER . 53422 1 34 8 GLY . 53422 1 35 9 GLY . 53422 1 36 10 GLY . 53422 1 37 11 VAL . 53422 1 38 12 VAL . 53422 1 39 13 GLN . 53422 1 40 14 PRO . 53422 1 41 15 GLY . 53422 1 42 16 ARG . 53422 1 43 17 SER . 53422 1 44 18 LEU . 53422 1 45 19 ARG . 53422 1 46 20 LEU . 53422 1 47 21 SER . 53422 1 48 22 CYS . 53422 1 49 23 ALA . 53422 1 50 24 ALA . 53422 1 51 25 SER . 53422 1 52 26 GLY . 53422 1 53 27 PHE . 53422 1 54 28 THR . 53422 1 55 29 PHE . 53422 1 56 30 SER . 53422 1 57 31 SER . 53422 1 58 32 TYR . 53422 1 59 33 THR . 53422 1 60 34 MET . 53422 1 61 35 HIS . 53422 1 62 36 TRP . 53422 1 63 37 VAL . 53422 1 64 38 ARG . 53422 1 65 39 GLN . 53422 1 66 40 ALA . 53422 1 67 41 PRO . 53422 1 68 42 GLY . 53422 1 69 43 LYS . 53422 1 70 44 GLY . 53422 1 71 45 LEU . 53422 1 72 46 GLU . 53422 1 73 47 TRP . 53422 1 74 48 VAL . 53422 1 75 49 THR . 53422 1 76 50 PHE . 53422 1 77 51 ILE . 53422 1 78 52 SER . 53422 1 79 53 TYR . 53422 1 80 54 ASP . 53422 1 81 55 GLY . 53422 1 82 56 ASN . 53422 1 83 57 ASN . 53422 1 84 58 LYS . 53422 1 85 59 TYR . 53422 1 86 60 TYR . 53422 1 87 61 ALA . 53422 1 88 62 ASP . 53422 1 89 63 SER . 53422 1 90 64 VAL . 53422 1 91 65 LYS . 53422 1 92 66 GLY . 53422 1 93 67 ARG . 53422 1 94 68 PHE . 53422 1 95 69 THR . 53422 1 96 70 ILE . 53422 1 97 71 SER . 53422 1 98 72 ARG . 53422 1 99 73 ASP . 53422 1 100 74 ASN . 53422 1 101 75 SER . 53422 1 102 76 LYS . 53422 1 103 77 ASN . 53422 1 104 78 THR . 53422 1 105 79 LEU . 53422 1 106 80 TYR . 53422 1 107 81 LEU . 53422 1 108 82 GLN . 53422 1 109 83 MET . 53422 1 110 84 ASN . 53422 1 111 85 SER . 53422 1 112 86 LEU . 53422 1 113 87 ARG . 53422 1 114 88 ALA . 53422 1 115 89 GLU . 53422 1 116 90 ASP . 53422 1 117 91 THR . 53422 1 118 92 ALA . 53422 1 119 93 ILE . 53422 1 120 94 TYR . 53422 1 121 95 TYR . 53422 1 122 96 CYS . 53422 1 123 97 ALA . 53422 1 124 98 ARG . 53422 1 125 99 THR . 53422 1 126 100 GLY . 53422 1 127 101 TRP . 53422 1 128 102 LEU . 53422 1 129 103 GLY . 53422 1 130 104 PRO . 53422 1 131 105 PHE . 53422 1 132 106 ASP . 53422 1 133 107 TYR . 53422 1 134 108 TRP . 53422 1 135 109 GLY . 53422 1 136 110 GLN . 53422 1 137 111 GLY . 53422 1 138 112 THR . 53422 1 139 113 LEU . 53422 1 140 114 VAL . 53422 1 141 115 THR . 53422 1 142 116 VAL . 53422 1 143 117 SER . 53422 1 144 118 SER . 53422 1 145 119 ALA . 53422 1 146 120 SER . 53422 1 147 121 THR . 53422 1 148 122 LYS . 53422 1 149 123 GLY . 53422 1 150 124 PRO . 53422 1 151 125 SER . 53422 1 152 126 VAL . 53422 1 153 127 PHE . 53422 1 154 128 PRO . 53422 1 155 129 LEU . 53422 1 156 130 ALA . 53422 1 157 131 PRO . 53422 1 158 132 SER . 53422 1 159 133 SER . 53422 1 160 134 LYS . 53422 1 161 135 SER . 53422 1 162 136 THR . 53422 1 163 137 SER . 53422 1 164 138 GLY . 53422 1 165 139 GLY . 53422 1 166 140 THR . 53422 1 167 141 ALA . 53422 1 168 142 ALA . 53422 1 169 143 LEU . 53422 1 170 144 GLY . 53422 1 171 145 CYS . 53422 1 172 146 LEU . 53422 1 173 147 VAL . 53422 1 174 148 LYS . 53422 1 175 149 ASP . 53422 1 176 150 TYR . 53422 1 177 151 PHE . 53422 1 178 152 PRO . 53422 1 179 153 GLU . 53422 1 180 154 PRO . 53422 1 181 155 VAL . 53422 1 182 156 THR . 53422 1 183 157 VAL . 53422 1 184 158 SER . 53422 1 185 159 TRP . 53422 1 186 160 ASN . 53422 1 187 161 SER . 53422 1 188 162 GLY . 53422 1 189 163 ALA . 53422 1 190 164 LEU . 53422 1 191 165 THR . 53422 1 192 166 SER . 53422 1 193 167 GLY . 53422 1 194 168 VAL . 53422 1 195 169 HIS . 53422 1 196 170 THR . 53422 1 197 171 PHE . 53422 1 198 172 PRO . 53422 1 199 173 ALA . 53422 1 200 174 VAL . 53422 1 201 175 LEU . 53422 1 202 176 GLN . 53422 1 203 177 SER . 53422 1 204 178 SER . 53422 1 205 179 GLY . 53422 1 206 180 LEU . 53422 1 207 181 TYR . 53422 1 208 182 SER . 53422 1 209 183 LEU . 53422 1 210 184 SER . 53422 1 211 185 SER . 53422 1 212 186 VAL . 53422 1 213 187 VAL . 53422 1 214 188 THR . 53422 1 215 189 VAL . 53422 1 216 190 PRO . 53422 1 217 191 SER . 53422 1 218 192 SER . 53422 1 219 193 SER . 53422 1 220 194 LEU . 53422 1 221 195 GLY . 53422 1 222 196 THR . 53422 1 223 197 GLN . 53422 1 224 198 THR . 53422 1 225 199 TYR . 53422 1 226 200 ILE . 53422 1 227 201 CYS . 53422 1 228 202 ASN . 53422 1 229 203 VAL . 53422 1 230 204 ASN . 53422 1 231 205 HIS . 53422 1 232 206 LYS . 53422 1 233 207 PRO . 53422 1 234 208 SER . 53422 1 235 209 ASN . 53422 1 236 210 THR . 53422 1 237 211 LYS . 53422 1 238 212 VAL . 53422 1 239 213 ASP . 53422 1 240 214 LYS . 53422 1 241 215 LYS . 53422 1 242 216 VAL . 53422 1 243 217 GLU . 53422 1 244 218 PRO . 53422 1 245 219 LYS . 53422 1 246 220 SER . 53422 1 247 221 CYS . 53422 1 248 222 ASP . 53422 1 249 223 LYS . 53422 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 53422 1 . SER 2 2 53422 1 . GLY 3 3 53422 1 . SER 4 4 53422 1 . HIS 5 5 53422 1 . HIS 6 6 53422 1 . HIS 7 7 53422 1 . HIS 8 8 53422 1 . HIS 9 9 53422 1 . HIS 10 10 53422 1 . SER 11 11 53422 1 . SER 12 12 53422 1 . GLY 13 13 53422 1 . ILE 14 14 53422 1 . GLU 15 15 53422 1 . GLY 16 16 53422 1 . ARG 17 17 53422 1 . GLY 18 18 53422 1 . ARG 19 19 53422 1 . GLU 20 20 53422 1 . ASN 21 21 53422 1 . LEU 22 22 53422 1 . TYR 23 23 53422 1 . PHE 24 24 53422 1 . GLN 25 25 53422 1 . GLY 26 26 53422 1 . GLN 27 27 53422 1 . VAL 28 28 53422 1 . GLN 29 29 53422 1 . LEU 30 30 53422 1 . VAL 31 31 53422 1 . GLU 32 32 53422 1 . SER 33 33 53422 1 . GLY 34 34 53422 1 . GLY 35 35 53422 1 . GLY 36 36 53422 1 . VAL 37 37 53422 1 . VAL 38 38 53422 1 . GLN 39 39 53422 1 . PRO 40 40 53422 1 . GLY 41 41 53422 1 . ARG 42 42 53422 1 . SER 43 43 53422 1 . LEU 44 44 53422 1 . ARG 45 45 53422 1 . LEU 46 46 53422 1 . SER 47 47 53422 1 . CYS 48 48 53422 1 . ALA 49 49 53422 1 . ALA 50 50 53422 1 . SER 51 51 53422 1 . GLY 52 52 53422 1 . PHE 53 53 53422 1 . THR 54 54 53422 1 . PHE 55 55 53422 1 . SER 56 56 53422 1 . SER 57 57 53422 1 . TYR 58 58 53422 1 . THR 59 59 53422 1 . MET 60 60 53422 1 . HIS 61 61 53422 1 . TRP 62 62 53422 1 . VAL 63 63 53422 1 . ARG 64 64 53422 1 . GLN 65 65 53422 1 . ALA 66 66 53422 1 . PRO 67 67 53422 1 . GLY 68 68 53422 1 . LYS 69 69 53422 1 . GLY 70 70 53422 1 . LEU 71 71 53422 1 . GLU 72 72 53422 1 . TRP 73 73 53422 1 . VAL 74 74 53422 1 . THR 75 75 53422 1 . PHE 76 76 53422 1 . ILE 77 77 53422 1 . SER 78 78 53422 1 . TYR 79 79 53422 1 . ASP 80 80 53422 1 . GLY 81 81 53422 1 . ASN 82 82 53422 1 . ASN 83 83 53422 1 . LYS 84 84 53422 1 . TYR 85 85 53422 1 . TYR 86 86 53422 1 . ALA 87 87 53422 1 . ASP 88 88 53422 1 . SER 89 89 53422 1 . VAL 90 90 53422 1 . LYS 91 91 53422 1 . GLY 92 92 53422 1 . ARG 93 93 53422 1 . PHE 94 94 53422 1 . THR 95 95 53422 1 . ILE 96 96 53422 1 . SER 97 97 53422 1 . ARG 98 98 53422 1 . ASP 99 99 53422 1 . ASN 100 100 53422 1 . SER 101 101 53422 1 . LYS 102 102 53422 1 . ASN 103 103 53422 1 . THR 104 104 53422 1 . LEU 105 105 53422 1 . TYR 106 106 53422 1 . LEU 107 107 53422 1 . GLN 108 108 53422 1 . MET 109 109 53422 1 . ASN 110 110 53422 1 . SER 111 111 53422 1 . LEU 112 112 53422 1 . ARG 113 113 53422 1 . ALA 114 114 53422 1 . GLU 115 115 53422 1 . ASP 116 116 53422 1 . THR 117 117 53422 1 . ALA 118 118 53422 1 . ILE 119 119 53422 1 . TYR 120 120 53422 1 . TYR 121 121 53422 1 . CYS 122 122 53422 1 . ALA 123 123 53422 1 . ARG 124 124 53422 1 . THR 125 125 53422 1 . GLY 126 126 53422 1 . TRP 127 127 53422 1 . LEU 128 128 53422 1 . GLY 129 129 53422 1 . PRO 130 130 53422 1 . PHE 131 131 53422 1 . ASP 132 132 53422 1 . TYR 133 133 53422 1 . TRP 134 134 53422 1 . GLY 135 135 53422 1 . GLN 136 136 53422 1 . GLY 137 137 53422 1 . THR 138 138 53422 1 . LEU 139 139 53422 1 . VAL 140 140 53422 1 . THR 141 141 53422 1 . VAL 142 142 53422 1 . SER 143 143 53422 1 . SER 144 144 53422 1 . ALA 145 145 53422 1 . SER 146 146 53422 1 . THR 147 147 53422 1 . LYS 148 148 53422 1 . GLY 149 149 53422 1 . PRO 150 150 53422 1 . SER 151 151 53422 1 . VAL 152 152 53422 1 . PHE 153 153 53422 1 . PRO 154 154 53422 1 . LEU 155 155 53422 1 . ALA 156 156 53422 1 . PRO 157 157 53422 1 . SER 158 158 53422 1 . SER 159 159 53422 1 . LYS 160 160 53422 1 . SER 161 161 53422 1 . THR 162 162 53422 1 . SER 163 163 53422 1 . GLY 164 164 53422 1 . GLY 165 165 53422 1 . THR 166 166 53422 1 . ALA 167 167 53422 1 . ALA 168 168 53422 1 . LEU 169 169 53422 1 . GLY 170 170 53422 1 . CYS 171 171 53422 1 . LEU 172 172 53422 1 . VAL 173 173 53422 1 . LYS 174 174 53422 1 . ASP 175 175 53422 1 . TYR 176 176 53422 1 . PHE 177 177 53422 1 . PRO 178 178 53422 1 . GLU 179 179 53422 1 . PRO 180 180 53422 1 . VAL 181 181 53422 1 . THR 182 182 53422 1 . VAL 183 183 53422 1 . SER 184 184 53422 1 . TRP 185 185 53422 1 . ASN 186 186 53422 1 . SER 187 187 53422 1 . GLY 188 188 53422 1 . ALA 189 189 53422 1 . LEU 190 190 53422 1 . THR 191 191 53422 1 . SER 192 192 53422 1 . GLY 193 193 53422 1 . VAL 194 194 53422 1 . HIS 195 195 53422 1 . THR 196 196 53422 1 . PHE 197 197 53422 1 . PRO 198 198 53422 1 . ALA 199 199 53422 1 . VAL 200 200 53422 1 . LEU 201 201 53422 1 . GLN 202 202 53422 1 . SER 203 203 53422 1 . SER 204 204 53422 1 . GLY 205 205 53422 1 . LEU 206 206 53422 1 . TYR 207 207 53422 1 . SER 208 208 53422 1 . LEU 209 209 53422 1 . SER 210 210 53422 1 . SER 211 211 53422 1 . VAL 212 212 53422 1 . VAL 213 213 53422 1 . THR 214 214 53422 1 . VAL 215 215 53422 1 . PRO 216 216 53422 1 . SER 217 217 53422 1 . SER 218 218 53422 1 . SER 219 219 53422 1 . LEU 220 220 53422 1 . GLY 221 221 53422 1 . THR 222 222 53422 1 . GLN 223 223 53422 1 . THR 224 224 53422 1 . TYR 225 225 53422 1 . ILE 226 226 53422 1 . CYS 227 227 53422 1 . ASN 228 228 53422 1 . VAL 229 229 53422 1 . ASN 230 230 53422 1 . HIS 231 231 53422 1 . LYS 232 232 53422 1 . PRO 233 233 53422 1 . SER 234 234 53422 1 . ASN 235 235 53422 1 . THR 236 236 53422 1 . LYS 237 237 53422 1 . VAL 238 238 53422 1 . ASP 239 239 53422 1 . LYS 240 240 53422 1 . LYS 241 241 53422 1 . VAL 242 242 53422 1 . GLU 243 243 53422 1 . PRO 244 244 53422 1 . LYS 245 245 53422 1 . SER 246 246 53422 1 . CYS 247 247 53422 1 . ASP 248 248 53422 1 . LYS 249 249 53422 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53422 _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 ; MGEIVLTQSPGTLSLSPGER ATLSCRASQSVGSSYLAWYQ QKPGQAPRLLIYGAFSRATG IPDRFSGSGSGTDFTLTISR LEPEDFAVYYCQQYGSSPWT FGQGTKVEIKRTVAAPSVFI FPPSDEQLKSGTASVVCLLN NFYPREAKVQWKVDNALQSG NSQESVTEQDSKDSTYSLSS TLTLSKADYEKHKVYACEVT HQGLSSPVTKSFNRGEC ; _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 217 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 -1 MET . 53422 2 2 0 GLY . 53422 2 3 1 GLU . 53422 2 4 2 ILE . 53422 2 5 3 VAL . 53422 2 6 4 LEU . 53422 2 7 5 THR . 53422 2 8 6 GLN . 53422 2 9 7 SER . 53422 2 10 8 PRO . 53422 2 11 9 GLY . 53422 2 12 10 THR . 53422 2 13 11 LEU . 53422 2 14 12 SER . 53422 2 15 13 LEU . 53422 2 16 14 SER . 53422 2 17 15 PRO . 53422 2 18 16 GLY . 53422 2 19 17 GLU . 53422 2 20 18 ARG . 53422 2 21 19 ALA . 53422 2 22 20 THR . 53422 2 23 21 LEU . 53422 2 24 22 SER . 53422 2 25 23 CYS . 53422 2 26 24 ARG . 53422 2 27 25 ALA . 53422 2 28 26 SER . 53422 2 29 27 GLN . 53422 2 30 28 SER . 53422 2 31 29 VAL . 53422 2 32 30 GLY . 53422 2 33 31 SER . 53422 2 34 32 SER . 53422 2 35 33 TYR . 53422 2 36 34 LEU . 53422 2 37 35 ALA . 53422 2 38 36 TRP . 53422 2 39 37 TYR . 53422 2 40 38 GLN . 53422 2 41 39 GLN . 53422 2 42 40 LYS . 53422 2 43 41 PRO . 53422 2 44 42 GLY . 53422 2 45 43 GLN . 53422 2 46 44 ALA . 53422 2 47 45 PRO . 53422 2 48 46 ARG . 53422 2 49 47 LEU . 53422 2 50 48 LEU . 53422 2 51 49 ILE . 53422 2 52 50 TYR . 53422 2 53 51 GLY . 53422 2 54 52 ALA . 53422 2 55 53 PHE . 53422 2 56 54 SER . 53422 2 57 55 ARG . 53422 2 58 56 ALA . 53422 2 59 57 THR . 53422 2 60 58 GLY . 53422 2 61 59 ILE . 53422 2 62 60 PRO . 53422 2 63 61 ASP . 53422 2 64 62 ARG . 53422 2 65 63 PHE . 53422 2 66 64 SER . 53422 2 67 65 GLY . 53422 2 68 66 SER . 53422 2 69 67 GLY . 53422 2 70 68 SER . 53422 2 71 69 GLY . 53422 2 72 70 THR . 53422 2 73 71 ASP . 53422 2 74 72 PHE . 53422 2 75 73 THR . 53422 2 76 74 LEU . 53422 2 77 75 THR . 53422 2 78 76 ILE . 53422 2 79 77 SER . 53422 2 80 78 ARG . 53422 2 81 79 LEU . 53422 2 82 80 GLU . 53422 2 83 81 PRO . 53422 2 84 82 GLU . 53422 2 85 83 ASP . 53422 2 86 84 PHE . 53422 2 87 85 ALA . 53422 2 88 86 VAL . 53422 2 89 87 TYR . 53422 2 90 88 TYR . 53422 2 91 89 CYS . 53422 2 92 90 GLN . 53422 2 93 91 GLN . 53422 2 94 92 TYR . 53422 2 95 93 GLY . 53422 2 96 94 SER . 53422 2 97 95 SER . 53422 2 98 96 PRO . 53422 2 99 97 TRP . 53422 2 100 98 THR . 53422 2 101 99 PHE . 53422 2 102 100 GLY . 53422 2 103 101 GLN . 53422 2 104 102 GLY . 53422 2 105 103 THR . 53422 2 106 104 LYS . 53422 2 107 105 VAL . 53422 2 108 106 GLU . 53422 2 109 107 ILE . 53422 2 110 108 LYS . 53422 2 111 109 ARG . 53422 2 112 110 THR . 53422 2 113 111 VAL . 53422 2 114 112 ALA . 53422 2 115 113 ALA . 53422 2 116 114 PRO . 53422 2 117 115 SER . 53422 2 118 116 VAL . 53422 2 119 117 PHE . 53422 2 120 118 ILE . 53422 2 121 119 PHE . 53422 2 122 120 PRO . 53422 2 123 121 PRO . 53422 2 124 122 SER . 53422 2 125 123 ASP . 53422 2 126 124 GLU . 53422 2 127 125 GLN . 53422 2 128 126 LEU . 53422 2 129 127 LYS . 53422 2 130 128 SER . 53422 2 131 129 GLY . 53422 2 132 130 THR . 53422 2 133 131 ALA . 53422 2 134 132 SER . 53422 2 135 133 VAL . 53422 2 136 134 VAL . 53422 2 137 135 CYS . 53422 2 138 136 LEU . 53422 2 139 137 LEU . 53422 2 140 138 ASN . 53422 2 141 139 ASN . 53422 2 142 140 PHE . 53422 2 143 141 TYR . 53422 2 144 142 PRO . 53422 2 145 143 ARG . 53422 2 146 144 GLU . 53422 2 147 145 ALA . 53422 2 148 146 LYS . 53422 2 149 147 VAL . 53422 2 150 148 GLN . 53422 2 151 149 TRP . 53422 2 152 150 LYS . 53422 2 153 151 VAL . 53422 2 154 152 ASP . 53422 2 155 153 ASN . 53422 2 156 154 ALA . 53422 2 157 155 LEU . 53422 2 158 156 GLN . 53422 2 159 157 SER . 53422 2 160 158 GLY . 53422 2 161 159 ASN . 53422 2 162 160 SER . 53422 2 163 161 GLN . 53422 2 164 162 GLU . 53422 2 165 163 SER . 53422 2 166 164 VAL . 53422 2 167 165 THR . 53422 2 168 166 GLU . 53422 2 169 167 GLN . 53422 2 170 168 ASP . 53422 2 171 169 SER . 53422 2 172 170 LYS . 53422 2 173 171 ASP . 53422 2 174 172 SER . 53422 2 175 173 THR . 53422 2 176 174 TYR . 53422 2 177 175 SER . 53422 2 178 176 LEU . 53422 2 179 177 SER . 53422 2 180 178 SER . 53422 2 181 179 THR . 53422 2 182 180 LEU . 53422 2 183 181 THR . 53422 2 184 182 LEU . 53422 2 185 183 SER . 53422 2 186 184 LYS . 53422 2 187 185 ALA . 53422 2 188 186 ASP . 53422 2 189 187 TYR . 53422 2 190 188 GLU . 53422 2 191 189 LYS . 53422 2 192 190 HIS . 53422 2 193 191 LYS . 53422 2 194 192 VAL . 53422 2 195 193 TYR . 53422 2 196 194 ALA . 53422 2 197 195 CYS . 53422 2 198 196 GLU . 53422 2 199 197 VAL . 53422 2 200 198 THR . 53422 2 201 199 HIS . 53422 2 202 200 GLN . 53422 2 203 201 GLY . 53422 2 204 202 LEU . 53422 2 205 203 SER . 53422 2 206 204 SER . 53422 2 207 205 PRO . 53422 2 208 206 VAL . 53422 2 209 207 THR . 53422 2 210 208 LYS . 53422 2 211 209 SER . 53422 2 212 210 PHE . 53422 2 213 211 ASN . 53422 2 214 212 ARG . 53422 2 215 213 GLY . 53422 2 216 214 GLU . 53422 2 217 215 CYS . 53422 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 53422 2 . GLY 2 2 53422 2 . GLU 3 3 53422 2 . ILE 4 4 53422 2 . VAL 5 5 53422 2 . LEU 6 6 53422 2 . THR 7 7 53422 2 . GLN 8 8 53422 2 . SER 9 9 53422 2 . PRO 10 10 53422 2 . GLY 11 11 53422 2 . THR 12 12 53422 2 . LEU 13 13 53422 2 . SER 14 14 53422 2 . LEU 15 15 53422 2 . SER 16 16 53422 2 . PRO 17 17 53422 2 . GLY 18 18 53422 2 . GLU 19 19 53422 2 . ARG 20 20 53422 2 . ALA 21 21 53422 2 . THR 22 22 53422 2 . LEU 23 23 53422 2 . SER 24 24 53422 2 . CYS 25 25 53422 2 . ARG 26 26 53422 2 . ALA 27 27 53422 2 . SER 28 28 53422 2 . GLN 29 29 53422 2 . SER 30 30 53422 2 . VAL 31 31 53422 2 . GLY 32 32 53422 2 . SER 33 33 53422 2 . SER 34 34 53422 2 . TYR 35 35 53422 2 . LEU 36 36 53422 2 . ALA 37 37 53422 2 . TRP 38 38 53422 2 . TYR 39 39 53422 2 . GLN 40 40 53422 2 . GLN 41 41 53422 2 . LYS 42 42 53422 2 . PRO 43 43 53422 2 . GLY 44 44 53422 2 . GLN 45 45 53422 2 . ALA 46 46 53422 2 . PRO 47 47 53422 2 . ARG 48 48 53422 2 . LEU 49 49 53422 2 . LEU 50 50 53422 2 . ILE 51 51 53422 2 . TYR 52 52 53422 2 . GLY 53 53 53422 2 . ALA 54 54 53422 2 . PHE 55 55 53422 2 . SER 56 56 53422 2 . ARG 57 57 53422 2 . ALA 58 58 53422 2 . THR 59 59 53422 2 . GLY 60 60 53422 2 . ILE 61 61 53422 2 . PRO 62 62 53422 2 . ASP 63 63 53422 2 . ARG 64 64 53422 2 . PHE 65 65 53422 2 . SER 66 66 53422 2 . GLY 67 67 53422 2 . SER 68 68 53422 2 . GLY 69 69 53422 2 . SER 70 70 53422 2 . GLY 71 71 53422 2 . THR 72 72 53422 2 . ASP 73 73 53422 2 . PHE 74 74 53422 2 . THR 75 75 53422 2 . LEU 76 76 53422 2 . THR 77 77 53422 2 . ILE 78 78 53422 2 . SER 79 79 53422 2 . ARG 80 80 53422 2 . LEU 81 81 53422 2 . GLU 82 82 53422 2 . PRO 83 83 53422 2 . GLU 84 84 53422 2 . ASP 85 85 53422 2 . PHE 86 86 53422 2 . ALA 87 87 53422 2 . VAL 88 88 53422 2 . TYR 89 89 53422 2 . TYR 90 90 53422 2 . CYS 91 91 53422 2 . GLN 92 92 53422 2 . GLN 93 93 53422 2 . TYR 94 94 53422 2 . GLY 95 95 53422 2 . SER 96 96 53422 2 . SER 97 97 53422 2 . PRO 98 98 53422 2 . TRP 99 99 53422 2 . THR 100 100 53422 2 . PHE 101 101 53422 2 . GLY 102 102 53422 2 . GLN 103 103 53422 2 . GLY 104 104 53422 2 . THR 105 105 53422 2 . LYS 106 106 53422 2 . VAL 107 107 53422 2 . GLU 108 108 53422 2 . ILE 109 109 53422 2 . LYS 110 110 53422 2 . ARG 111 111 53422 2 . THR 112 112 53422 2 . VAL 113 113 53422 2 . ALA 114 114 53422 2 . ALA 115 115 53422 2 . PRO 116 116 53422 2 . SER 117 117 53422 2 . VAL 118 118 53422 2 . PHE 119 119 53422 2 . ILE 120 120 53422 2 . PHE 121 121 53422 2 . PRO 122 122 53422 2 . PRO 123 123 53422 2 . SER 124 124 53422 2 . ASP 125 125 53422 2 . GLU 126 126 53422 2 . GLN 127 127 53422 2 . LEU 128 128 53422 2 . LYS 129 129 53422 2 . SER 130 130 53422 2 . GLY 131 131 53422 2 . THR 132 132 53422 2 . ALA 133 133 53422 2 . SER 134 134 53422 2 . VAL 135 135 53422 2 . VAL 136 136 53422 2 . CYS 137 137 53422 2 . LEU 138 138 53422 2 . LEU 139 139 53422 2 . ASN 140 140 53422 2 . ASN 141 141 53422 2 . PHE 142 142 53422 2 . TYR 143 143 53422 2 . PRO 144 144 53422 2 . ARG 145 145 53422 2 . GLU 146 146 53422 2 . ALA 147 147 53422 2 . LYS 148 148 53422 2 . VAL 149 149 53422 2 . GLN 150 150 53422 2 . TRP 151 151 53422 2 . LYS 152 152 53422 2 . VAL 153 153 53422 2 . ASP 154 154 53422 2 . ASN 155 155 53422 2 . ALA 156 156 53422 2 . LEU 157 157 53422 2 . GLN 158 158 53422 2 . SER 159 159 53422 2 . GLY 160 160 53422 2 . ASN 161 161 53422 2 . SER 162 162 53422 2 . GLN 163 163 53422 2 . GLU 164 164 53422 2 . SER 165 165 53422 2 . VAL 166 166 53422 2 . THR 167 167 53422 2 . GLU 168 168 53422 2 . GLN 169 169 53422 2 . ASP 170 170 53422 2 . SER 171 171 53422 2 . LYS 172 172 53422 2 . ASP 173 173 53422 2 . SER 174 174 53422 2 . THR 175 175 53422 2 . TYR 176 176 53422 2 . SER 177 177 53422 2 . LEU 178 178 53422 2 . SER 179 179 53422 2 . SER 180 180 53422 2 . THR 181 181 53422 2 . LEU 182 182 53422 2 . THR 183 183 53422 2 . LEU 184 184 53422 2 . SER 185 185 53422 2 . LYS 186 186 53422 2 . ALA 187 187 53422 2 . ASP 188 188 53422 2 . TYR 189 189 53422 2 . GLU 190 190 53422 2 . LYS 191 191 53422 2 . HIS 192 192 53422 2 . LYS 193 193 53422 2 . VAL 194 194 53422 2 . TYR 195 195 53422 2 . ALA 196 196 53422 2 . CYS 197 197 53422 2 . GLU 198 198 53422 2 . VAL 199 199 53422 2 . THR 200 200 53422 2 . HIS 201 201 53422 2 . GLN 202 202 53422 2 . GLY 203 203 53422 2 . LEU 204 204 53422 2 . SER 205 205 53422 2 . SER 206 206 53422 2 . PRO 207 207 53422 2 . VAL 208 208 53422 2 . THR 209 209 53422 2 . LYS 210 210 53422 2 . SER 211 211 53422 2 . PHE 212 212 53422 2 . ASN 213 213 53422 2 . ARG 214 214 53422 2 . GLY 215 215 53422 2 . GLU 216 216 53422 2 . CYS 217 217 53422 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 53422 _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 . . . . . . . . . . . . . 53422 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53422 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 53422 _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 . 'cell free synthesis' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pIVEX 2.4d' . . . 53422 1 2 2 $entity_2 . 'cell free synthesis' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pIVEX 2.3d' . . . 53422 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53422 _Sample.ID 1 _Sample.Name 'Fab - ipilimumab Met/Ala' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'Fab fragment from ipilimumab' '[Met, Ala: 13CH3]' . . 1 $entity_1 . . 22 . . uM . . . . 53422 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53422 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 53422 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53422 _Sample.ID 2 _Sample.Name 'Fab - ipilimumab Met/Ile-d1/Thr' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'Fab fragment from ipilimumab' '[Met, Ile-d1, Thr: 13CH3]' . . 1 $entity_1 . . 20 . . uM . . . . 53422 2 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53422 2 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 53422 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53422 _Sample.ID 3 _Sample.Name 'Fab - ipilimumab Met/Val-pro-R/Val-pro-S' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'Fab fragment from ipilimumab' '[Met, Val-pro-R, Val-pro-S: 13CH3]' . . 1 $entity_1 . . 57 . . uM . . . . 53422 3 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53422 3 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 53422 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 53422 _Sample.ID 4 _Sample.Name 'Fab - ipilimumab Met/Ile-d1/Val-pro-S' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'Fab fragment from ipilimumab' '[Met, Ile-d1, Val-pro-S: 13CH3]' . . 1 $entity_1 . . 30 . . uM . . . . 53422 4 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53422 4 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 53422 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 53422 _Sample.ID 5 _Sample.Name 'Fab - ipilimumab Met/Leu-pro-R' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'Fab fragment from ipilimumab' '[Met, Leu-pro-R: 13CH3]' . . 1 $entity_1 . . 128 . . uM . . . . 53422 5 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53422 5 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 53422 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 53422 _Sample.ID 6 _Sample.Name 'Fab - ipilimumab Met/Leu-pro-R/Leu-pro-S' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'Fab fragment from ipilimumab' '[Met, Leu-pro-R, Leu-pro-S: 13CH3]' . . 1 $entity_1 . . 110 . . uM . . . . 53422 6 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53422 6 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 53422 6 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 53422 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.125 . M 53422 1 pH 6.9 . pH 53422 1 pressure 1 . atm 53422 1 temperature 313 . K 53422 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53422 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53422 1 'peak picking' . 53422 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53422 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53422 2 processing . 53422 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53422 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53422 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53422 _Software.ID 4 _Software.Type . _Software.Name Chimera _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53422 4 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 53422 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _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 53422 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 53422 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 850' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 53422 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Bruker 950' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 53422 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 53422 _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' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53422 1 2 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53422 1 3 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 53422 1 4 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53422 1 5 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 53422 1 6 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53422 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-13C HMQC' HMQC-Met-Ala.zip . 'NMR experiment directory' . . 53422 1 2 '2D 1H-13C HMQC' HMQC-Met-Ile-d1-Thr.zip . 'NMR experiment directory' . . 53422 1 3 '2D 1H-13C HMQC' HMQC-Met-Val-proR-proS.zip . 'NMR experiment directory' . . 53422 1 4 '2D 1H-13C HMQC' HMQC-Met-Ile-d1-Val-proS.zip . 'NMR experiment directory' . . 53422 1 5 '2D 1H-13C HMQC' HMQC-Met-Leu-proR.zip . 'NMR experiment directory' . . 53422 1 6 '2D 1H-13C HMQC' HMQC-Met-Leu-proR-proS.zip . 'NMR experiment directory' . . 53422 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 53422 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Light Chain Fab ipilimumab chemical shifts' _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 carbons' . . . . ppm 0 na direct 1 . . . . . 53422 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 53422 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 53422 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 'Heavy Chain Fab ipilimumab chemical shifts' _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 carbons' . . . . ppm 0 na direct 1 . . . . . 53422 2 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 53422 2 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 53422 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Light Chain Fab ipilimumab chemical shifts' _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' . . . 53422 1 2 '2D 1H-13C HMQC' . . . 53422 1 3 '2D 1H-13C HMQC' . . . 53422 1 4 '2D 1H-13C HMQC' . . . 53422 1 5 '2D 1H-13C HMQC' . . . 53422 1 6 '2D 1H-13C HMQC' . . . 53422 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53422 1 4 $software_4 . . 53422 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 . 2 . 2 4 4 ILE HD11 H 1 0.63 0.08 . 1 . . . . . 2 ILE MD . 53422 1 2 . 2 . 2 4 4 ILE HD12 H 1 0.63 0.08 . 1 . . . . . 2 ILE MD . 53422 1 3 . 2 . 2 4 4 ILE HD13 H 1 0.63 0.08 . 1 . . . . . 2 ILE MD . 53422 1 4 . 2 . 2 4 4 ILE CD1 C 13 12.82 0.08 . 1 . . . . . 2 ILE CD1 . 53422 1 5 . 2 . 2 5 5 VAL HG21 H 1 1.07 0.08 . 1 . . . . . 3 VAL MG2 . 53422 1 6 . 2 . 2 5 5 VAL HG22 H 1 1.07 0.08 . 1 . . . . . 3 VAL MG2 . 53422 1 7 . 2 . 2 5 5 VAL HG23 H 1 1.07 0.08 . 1 . . . . . 3 VAL MG2 . 53422 1 8 . 2 . 2 5 5 VAL CG2 C 13 21.27 0.08 . 1 . . . . . 3 VAL CG2 . 53422 1 9 . 2 . 2 6 6 LEU HD11 H 1 0.7 0.08 . 1 . . . . . 4 LEU MD1 . 53422 1 10 . 2 . 2 6 6 LEU HD12 H 1 0.7 0.08 . 1 . . . . . 4 LEU MD1 . 53422 1 11 . 2 . 2 6 6 LEU HD13 H 1 0.7 0.08 . 1 . . . . . 4 LEU MD1 . 53422 1 12 . 2 . 2 6 6 LEU HD21 H 1 0.62 0.08 . 1 . . . . . 4 LEU MD2 . 53422 1 13 . 2 . 2 6 6 LEU HD22 H 1 0.62 0.08 . 1 . . . . . 4 LEU MD2 . 53422 1 14 . 2 . 2 6 6 LEU HD23 H 1 0.62 0.08 . 1 . . . . . 4 LEU MD2 . 53422 1 15 . 2 . 2 6 6 LEU CD1 C 13 26.69 0.08 . 1 . . . . . 4 LEU CD1 . 53422 1 16 . 2 . 2 6 6 LEU CD2 C 13 23.9 0.08 . 1 . . . . . 4 LEU CD2 . 53422 1 17 . 2 . 2 7 7 THR HG21 H 1 1.26 0.08 . 1 . . . . . 5 THR MG . 53422 1 18 . 2 . 2 7 7 THR HG22 H 1 1.26 0.08 . 1 . . . . . 5 THR MG . 53422 1 19 . 2 . 2 7 7 THR HG23 H 1 1.26 0.08 . 1 . . . . . 5 THR MG . 53422 1 20 . 2 . 2 7 7 THR CG2 C 13 21.3 0.08 . 1 . . . . . 5 THR CG2 . 53422 1 21 . 2 . 2 12 12 THR HG21 H 1 1.17 0.08 . 1 . . . . . 10 THR MG . 53422 1 22 . 2 . 2 12 12 THR HG22 H 1 1.17 0.08 . 1 . . . . . 10 THR MG . 53422 1 23 . 2 . 2 12 12 THR HG23 H 1 1.17 0.08 . 1 . . . . . 10 THR MG . 53422 1 24 . 2 . 2 12 12 THR CG2 C 13 21.47 0.08 . 1 . . . . . 10 THR CG2 . 53422 1 25 . 2 . 2 15 15 LEU HD11 H 1 0.9 0.08 . 1 . . . . . 13 LEU MD1 . 53422 1 26 . 2 . 2 15 15 LEU HD12 H 1 0.9 0.08 . 1 . . . . . 13 LEU MD1 . 53422 1 27 . 2 . 2 15 15 LEU HD13 H 1 0.9 0.08 . 1 . . . . . 13 LEU MD1 . 53422 1 28 . 2 . 2 15 15 LEU HD21 H 1 1.08 0.08 . 1 . . . . . 13 LEU MD2 . 53422 1 29 . 2 . 2 15 15 LEU HD22 H 1 1.08 0.08 . 1 . . . . . 13 LEU MD2 . 53422 1 30 . 2 . 2 15 15 LEU HD23 H 1 1.08 0.08 . 1 . . . . . 13 LEU MD2 . 53422 1 31 . 2 . 2 15 15 LEU CD1 C 13 28.3 0.08 . 1 . . . . . 13 LEU CD1 . 53422 1 32 . 2 . 2 15 15 LEU CD2 C 13 23.64 0.08 . 1 . . . . . 13 LEU CD2 . 53422 1 33 . 2 . 2 21 21 ALA HB1 H 1 1 0.08 . 1 . . . . . 19 ALA MB . 53422 1 34 . 2 . 2 21 21 ALA HB2 H 1 1 0.08 . 1 . . . . . 19 ALA MB . 53422 1 35 . 2 . 2 21 21 ALA HB3 H 1 1 0.08 . 1 . . . . . 19 ALA MB . 53422 1 36 . 2 . 2 21 21 ALA CB C 13 22.59 0.08 . 1 . . . . . 19 ALA CB . 53422 1 37 . 2 . 2 22 22 THR HG21 H 1 1.03 0.08 . 1 . . . . . 20 THR MG . 53422 1 38 . 2 . 2 22 22 THR HG22 H 1 1.03 0.08 . 1 . . . . . 20 THR MG . 53422 1 39 . 2 . 2 22 22 THR HG23 H 1 1.03 0.08 . 1 . . . . . 20 THR MG . 53422 1 40 . 2 . 2 22 22 THR CG2 C 13 21.41 0.08 . 1 . . . . . 20 THR CG2 . 53422 1 41 . 2 . 2 23 23 LEU HD11 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53422 1 42 . 2 . 2 23 23 LEU HD12 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53422 1 43 . 2 . 2 23 23 LEU HD13 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53422 1 44 . 2 . 2 23 23 LEU HD21 H 1 0.66 0.08 . 1 . . . . . 21 LEU MD2 . 53422 1 45 . 2 . 2 23 23 LEU HD22 H 1 0.66 0.08 . 1 . . . . . 21 LEU MD2 . 53422 1 46 . 2 . 2 23 23 LEU HD23 H 1 0.66 0.08 . 1 . . . . . 21 LEU MD2 . 53422 1 47 . 2 . 2 23 23 LEU CD1 C 13 24.94 0.08 . 1 . . . . . 21 LEU CD1 . 53422 1 48 . 2 . 2 23 23 LEU CD2 C 13 27.62 0.08 . 1 . . . . . 21 LEU CD2 . 53422 1 49 . 2 . 2 27 27 ALA HB1 H 1 1.46 0.08 . 1 . . . . . 25 ALA MB . 53422 1 50 . 2 . 2 27 27 ALA HB2 H 1 1.46 0.08 . 1 . . . . . 25 ALA MB . 53422 1 51 . 2 . 2 27 27 ALA HB3 H 1 1.46 0.08 . 1 . . . . . 25 ALA MB . 53422 1 52 . 2 . 2 27 27 ALA CB C 13 23.24 0.08 . 1 . . . . . 25 ALA CB . 53422 1 53 . 2 . 2 31 31 VAL HG11 H 1 0.73 0.08 . 1 . . . . . 29 VAL MG1 . 53422 1 54 . 2 . 2 31 31 VAL HG12 H 1 0.73 0.08 . 1 . . . . . 29 VAL MG1 . 53422 1 55 . 2 . 2 31 31 VAL HG13 H 1 0.73 0.08 . 1 . . . . . 29 VAL MG1 . 53422 1 56 . 2 . 2 31 31 VAL HG21 H 1 0.85 0.08 . 1 . . . . . 29 VAL MG2 . 53422 1 57 . 2 . 2 31 31 VAL HG22 H 1 0.85 0.08 . 1 . . . . . 29 VAL MG2 . 53422 1 58 . 2 . 2 31 31 VAL HG23 H 1 0.85 0.08 . 1 . . . . . 29 VAL MG2 . 53422 1 59 . 2 . 2 31 31 VAL CG1 C 13 21.41 0.08 . 1 . . . . . 29 VAL CG1 . 53422 1 60 . 2 . 2 31 31 VAL CG2 C 13 21.25 0.08 . 1 . . . . . 29 VAL CG2 . 53422 1 61 . 2 . 2 36 36 LEU HD11 H 1 0.08 0.08 . 1 . . . . . 34 LEU MD1 . 53422 1 62 . 2 . 2 36 36 LEU HD12 H 1 0.08 0.08 . 1 . . . . . 34 LEU MD1 . 53422 1 63 . 2 . 2 36 36 LEU HD13 H 1 0.08 0.08 . 1 . . . . . 34 LEU MD1 . 53422 1 64 . 2 . 2 36 36 LEU HD21 H 1 0.14 0.08 . 1 . . . . . 34 LEU MD2 . 53422 1 65 . 2 . 2 36 36 LEU HD22 H 1 0.14 0.08 . 1 . . . . . 34 LEU MD2 . 53422 1 66 . 2 . 2 36 36 LEU HD23 H 1 0.14 0.08 . 1 . . . . . 34 LEU MD2 . 53422 1 67 . 2 . 2 36 36 LEU CD1 C 13 23.05 0.08 . 1 . . . . . 34 LEU CD1 . 53422 1 68 . 2 . 2 36 36 LEU CD2 C 13 22.58 0.08 . 1 . . . . . 34 LEU CD2 . 53422 1 69 . 2 . 2 37 37 ALA HB1 H 1 1.33 0.08 . 1 . . . . . 35 ALA MB . 53422 1 70 . 2 . 2 37 37 ALA HB2 H 1 1.33 0.08 . 1 . . . . . 35 ALA MB . 53422 1 71 . 2 . 2 37 37 ALA HB3 H 1 1.33 0.08 . 1 . . . . . 35 ALA MB . 53422 1 72 . 2 . 2 37 37 ALA CB C 13 24.09 0.08 . 1 . . . . . 35 ALA CB . 53422 1 73 . 2 . 2 49 49 LEU HD21 H 1 0.64 0.08 . 1 . . . . . 47 LEU MD2 . 53422 1 74 . 2 . 2 49 49 LEU HD22 H 1 0.64 0.08 . 1 . . . . . 47 LEU MD2 . 53422 1 75 . 2 . 2 49 49 LEU HD23 H 1 0.64 0.08 . 1 . . . . . 47 LEU MD2 . 53422 1 76 . 2 . 2 49 49 LEU CD2 C 13 27.39 0.08 . 1 . . . . . 47 LEU CD2 . 53422 1 77 . 2 . 2 50 50 LEU HD11 H 1 0.71 0.08 . 1 . . . . . 48 LEU MD1 . 53422 1 78 . 2 . 2 50 50 LEU HD12 H 1 0.71 0.08 . 1 . . . . . 48 LEU MD1 . 53422 1 79 . 2 . 2 50 50 LEU HD13 H 1 0.71 0.08 . 1 . . . . . 48 LEU MD1 . 53422 1 80 . 2 . 2 50 50 LEU CD1 C 13 27.14 0.08 . 1 . . . . . 48 LEU CD1 . 53422 1 81 . 2 . 2 51 51 ILE HD11 H 1 0.5 0.08 . 1 . . . . . 49 ILE MD . 53422 1 82 . 2 . 2 51 51 ILE HD12 H 1 0.5 0.08 . 1 . . . . . 49 ILE MD . 53422 1 83 . 2 . 2 51 51 ILE HD13 H 1 0.5 0.08 . 1 . . . . . 49 ILE MD . 53422 1 84 . 2 . 2 51 51 ILE CD1 C 13 10.75 0.08 . 1 . . . . . 49 ILE CD1 . 53422 1 85 . 2 . 2 54 54 ALA HB1 H 1 1.45 0.08 . 1 . . . . . 52 ALA MB . 53422 1 86 . 2 . 2 54 54 ALA HB2 H 1 1.45 0.08 . 1 . . . . . 52 ALA MB . 53422 1 87 . 2 . 2 54 54 ALA HB3 H 1 1.45 0.08 . 1 . . . . . 52 ALA MB . 53422 1 88 . 2 . 2 54 54 ALA CB C 13 19.31 0.08 . 1 . . . . . 52 ALA CB . 53422 1 89 . 2 . 2 59 59 THR HG21 H 1 1.3 0.08 . 1 . . . . . 57 THR MG . 53422 1 90 . 2 . 2 59 59 THR HG22 H 1 1.3 0.08 . 1 . . . . . 57 THR MG . 53422 1 91 . 2 . 2 59 59 THR HG23 H 1 1.3 0.08 . 1 . . . . . 57 THR MG . 53422 1 92 . 2 . 2 59 59 THR CG2 C 13 21.57 0.08 . 1 . . . . . 57 THR CG2 . 53422 1 93 . 2 . 2 61 61 ILE HD11 H 1 0.68 0.08 . 1 . . . . . 59 ILE MD . 53422 1 94 . 2 . 2 61 61 ILE HD12 H 1 0.68 0.08 . 1 . . . . . 59 ILE MD . 53422 1 95 . 2 . 2 61 61 ILE HD13 H 1 0.68 0.08 . 1 . . . . . 59 ILE MD . 53422 1 96 . 2 . 2 61 61 ILE CD1 C 13 8.31 0.08 . 1 . . . . . 59 ILE CD1 . 53422 1 97 . 2 . 2 72 72 THR HG21 H 1 0.94 0.08 . 1 . . . . . 70 THR MG . 53422 1 98 . 2 . 2 72 72 THR HG22 H 1 0.94 0.08 . 1 . . . . . 70 THR MG . 53422 1 99 . 2 . 2 72 72 THR HG23 H 1 0.94 0.08 . 1 . . . . . 70 THR MG . 53422 1 100 . 2 . 2 72 72 THR CG2 C 13 20.77 0.08 . 1 . . . . . 70 THR CG2 . 53422 1 101 . 2 . 2 75 75 THR HG21 H 1 1.06 0.08 . 1 . . . . . 73 THR MG . 53422 1 102 . 2 . 2 75 75 THR HG22 H 1 1.06 0.08 . 1 . . . . . 73 THR MG . 53422 1 103 . 2 . 2 75 75 THR HG23 H 1 1.06 0.08 . 1 . . . . . 73 THR MG . 53422 1 104 . 2 . 2 75 75 THR CG2 C 13 21.89 0.08 . 1 . . . . . 73 THR CG2 . 53422 1 105 . 2 . 2 76 76 LEU HD21 H 1 0.22 0.08 . 1 . . . . . 74 LEU MD2 . 53422 1 106 . 2 . 2 76 76 LEU HD22 H 1 0.22 0.08 . 1 . . . . . 74 LEU MD2 . 53422 1 107 . 2 . 2 76 76 LEU HD23 H 1 0.22 0.08 . 1 . . . . . 74 LEU MD2 . 53422 1 108 . 2 . 2 76 76 LEU CD2 C 13 26.85 0.08 . 1 . . . . . 74 LEU CD2 . 53422 1 109 . 2 . 2 77 77 THR HG21 H 1 0.91 0.08 . 1 . . . . . 75 THR MG . 53422 1 110 . 2 . 2 77 77 THR HG22 H 1 0.91 0.08 . 1 . . . . . 75 THR MG . 53422 1 111 . 2 . 2 77 77 THR HG23 H 1 0.91 0.08 . 1 . . . . . 75 THR MG . 53422 1 112 . 2 . 2 77 77 THR CG2 C 13 20.52 0.08 . 1 . . . . . 75 THR CG2 . 53422 1 113 . 2 . 2 78 78 ILE HD11 H 1 0.27 0.08 . 1 . . . . . 76 ILE MD . 53422 1 114 . 2 . 2 78 78 ILE HD12 H 1 0.27 0.08 . 1 . . . . . 76 ILE MD . 53422 1 115 . 2 . 2 78 78 ILE HD13 H 1 0.27 0.08 . 1 . . . . . 76 ILE MD . 53422 1 116 . 2 . 2 78 78 ILE CD1 C 13 12.88 0.08 . 1 . . . . . 76 ILE CD1 . 53422 1 117 . 2 . 2 87 87 ALA HB1 H 1 1.09 0.08 . 1 . . . . . 85 ALA MB . 53422 1 118 . 2 . 2 87 87 ALA HB2 H 1 1.09 0.08 . 1 . . . . . 85 ALA MB . 53422 1 119 . 2 . 2 87 87 ALA HB3 H 1 1.09 0.08 . 1 . . . . . 85 ALA MB . 53422 1 120 . 2 . 2 87 87 ALA CB C 13 20.48 0.08 . 1 . . . . . 85 ALA CB . 53422 1 121 . 2 . 2 88 88 VAL HG11 H 1 0.48 0.08 . 1 . . . . . 86 VAL MG1 . 53422 1 122 . 2 . 2 88 88 VAL HG12 H 1 0.48 0.08 . 1 . . . . . 86 VAL MG1 . 53422 1 123 . 2 . 2 88 88 VAL HG13 H 1 0.48 0.08 . 1 . . . . . 86 VAL MG1 . 53422 1 124 . 2 . 2 88 88 VAL HG21 H 1 0.99 0.08 . 1 . . . . . 86 VAL MG2 . 53422 1 125 . 2 . 2 88 88 VAL HG22 H 1 0.99 0.08 . 1 . . . . . 86 VAL MG2 . 53422 1 126 . 2 . 2 88 88 VAL HG23 H 1 0.99 0.08 . 1 . . . . . 86 VAL MG2 . 53422 1 127 . 2 . 2 88 88 VAL CG1 C 13 21.06 0.08 . 1 . . . . . 86 VAL CG1 . 53422 1 128 . 2 . 2 88 88 VAL CG2 C 13 22.18 0.08 . 1 . . . . . 86 VAL CG2 . 53422 1 129 . 2 . 2 100 100 THR HG21 H 1 1.5 0.08 . 1 . . . . . 98 THR MG . 53422 1 130 . 2 . 2 100 100 THR HG22 H 1 1.5 0.08 . 1 . . . . . 98 THR MG . 53422 1 131 . 2 . 2 100 100 THR HG23 H 1 1.5 0.08 . 1 . . . . . 98 THR MG . 53422 1 132 . 2 . 2 100 100 THR CG2 C 13 23.54 0.08 . 1 . . . . . 98 THR CG2 . 53422 1 133 . 2 . 2 105 105 THR HG21 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53422 1 134 . 2 . 2 105 105 THR HG22 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53422 1 135 . 2 . 2 105 105 THR HG23 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53422 1 136 . 2 . 2 105 105 THR CG2 C 13 21.89 0.08 . 1 . . . . . 103 THR CG2 . 53422 1 137 . 2 . 2 109 109 ILE HD11 H 1 0.37 0.08 . 1 . . . . . 107 ILE MD . 53422 1 138 . 2 . 2 109 109 ILE HD12 H 1 0.37 0.08 . 1 . . . . . 107 ILE MD . 53422 1 139 . 2 . 2 109 109 ILE HD13 H 1 0.37 0.08 . 1 . . . . . 107 ILE MD . 53422 1 140 . 2 . 2 109 109 ILE CD1 C 13 13.15 0.08 . 1 . . . . . 107 ILE CD1 . 53422 1 141 . 2 . 2 112 112 THR HG21 H 1 1.34 0.08 . 1 . . . . . 110 THR MG . 53422 1 142 . 2 . 2 112 112 THR HG22 H 1 1.34 0.08 . 1 . . . . . 110 THR MG . 53422 1 143 . 2 . 2 112 112 THR HG23 H 1 1.34 0.08 . 1 . . . . . 110 THR MG . 53422 1 144 . 2 . 2 112 112 THR CG2 C 13 22.24 0.08 . 1 . . . . . 110 THR CG2 . 53422 1 145 . 2 . 2 113 113 VAL HG11 H 1 1.13 0.08 . 1 . . . . . 111 VAL MG1 . 53422 1 146 . 2 . 2 113 113 VAL HG12 H 1 1.13 0.08 . 1 . . . . . 111 VAL MG1 . 53422 1 147 . 2 . 2 113 113 VAL HG13 H 1 1.13 0.08 . 1 . . . . . 111 VAL MG1 . 53422 1 148 . 2 . 2 113 113 VAL CG1 C 13 20.82 0.08 . 1 . . . . . 111 VAL CG1 . 53422 1 149 . 2 . 2 114 114 ALA HB1 H 1 1.41 0.08 . 1 . . . . . 112 ALA MB . 53422 1 150 . 2 . 2 114 114 ALA HB2 H 1 1.41 0.08 . 1 . . . . . 112 ALA MB . 53422 1 151 . 2 . 2 114 114 ALA HB3 H 1 1.41 0.08 . 1 . . . . . 112 ALA MB . 53422 1 152 . 2 . 2 114 114 ALA CB C 13 20.72 0.08 . 1 . . . . . 112 ALA CB . 53422 1 153 . 2 . 2 115 115 ALA HB1 H 1 1.28 0.08 . 1 . . . . . 113 ALA MB . 53422 1 154 . 2 . 2 115 115 ALA HB2 H 1 1.28 0.08 . 1 . . . . . 113 ALA MB . 53422 1 155 . 2 . 2 115 115 ALA HB3 H 1 1.28 0.08 . 1 . . . . . 113 ALA MB . 53422 1 156 . 2 . 2 115 115 ALA CB C 13 17.51 0.08 . 1 . . . . . 113 ALA CB . 53422 1 157 . 2 . 2 118 118 VAL HG11 H 1 0.69 0.08 . 1 . . . . . 116 VAL MG1 . 53422 1 158 . 2 . 2 118 118 VAL HG12 H 1 0.69 0.08 . 1 . . . . . 116 VAL MG1 . 53422 1 159 . 2 . 2 118 118 VAL HG13 H 1 0.69 0.08 . 1 . . . . . 116 VAL MG1 . 53422 1 160 . 2 . 2 118 118 VAL CG1 C 13 21.72 0.08 . 1 . . . . . 116 VAL CG1 . 53422 1 161 . 2 . 2 120 120 ILE HD11 H 1 1.12 0.08 . 1 . . . . . 118 ILE MD . 53422 1 162 . 2 . 2 120 120 ILE HD12 H 1 1.12 0.08 . 1 . . . . . 118 ILE MD . 53422 1 163 . 2 . 2 120 120 ILE HD13 H 1 1.12 0.08 . 1 . . . . . 118 ILE MD . 53422 1 164 . 2 . 2 120 120 ILE CD1 C 13 15.05 0.08 . 1 . . . . . 118 ILE CD1 . 53422 1 165 . 2 . 2 128 128 LEU HD21 H 1 0.66 0.08 . 1 . . . . . 126 LEU MD2 . 53422 1 166 . 2 . 2 128 128 LEU HD22 H 1 0.66 0.08 . 1 . . . . . 126 LEU MD2 . 53422 1 167 . 2 . 2 128 128 LEU HD23 H 1 0.66 0.08 . 1 . . . . . 126 LEU MD2 . 53422 1 168 . 2 . 2 128 128 LEU CD2 C 13 23.65 0.08 . 1 . . . . . 126 LEU CD2 . 53422 1 169 . 2 . 2 133 133 ALA HB1 H 1 0.44 0.08 . 1 . . . . . 131 ALA MB . 53422 1 170 . 2 . 2 133 133 ALA HB2 H 1 0.44 0.08 . 1 . . . . . 131 ALA MB . 53422 1 171 . 2 . 2 133 133 ALA HB3 H 1 0.44 0.08 . 1 . . . . . 131 ALA MB . 53422 1 172 . 2 . 2 133 133 ALA CB C 13 22.23 0.08 . 1 . . . . . 131 ALA CB . 53422 1 173 . 2 . 2 135 135 VAL HG11 H 1 1.41 0.08 . 1 . . . . . 133 VAL MG1 . 53422 1 174 . 2 . 2 135 135 VAL HG12 H 1 1.41 0.08 . 1 . . . . . 133 VAL MG1 . 53422 1 175 . 2 . 2 135 135 VAL HG13 H 1 1.41 0.08 . 1 . . . . . 133 VAL MG1 . 53422 1 176 . 2 . 2 135 135 VAL CG1 C 13 24.9 0.08 . 1 . . . . . 133 VAL CG1 . 53422 1 177 . 2 . 2 136 136 VAL HG11 H 1 0.81 0.08 . 1 . . . . . 134 VAL MG1 . 53422 1 178 . 2 . 2 136 136 VAL HG12 H 1 0.81 0.08 . 1 . . . . . 134 VAL MG1 . 53422 1 179 . 2 . 2 136 136 VAL HG13 H 1 0.81 0.08 . 1 . . . . . 134 VAL MG1 . 53422 1 180 . 2 . 2 136 136 VAL CG1 C 13 20.12 0.08 . 1 . . . . . 134 VAL CG1 . 53422 1 181 . 2 . 2 138 138 LEU HD21 H 1 0.88 0.08 . 1 . . . . . 136 LEU MD2 . 53422 1 182 . 2 . 2 138 138 LEU HD22 H 1 0.88 0.08 . 1 . . . . . 136 LEU MD2 . 53422 1 183 . 2 . 2 138 138 LEU HD23 H 1 0.88 0.08 . 1 . . . . . 136 LEU MD2 . 53422 1 184 . 2 . 2 138 138 LEU CD2 C 13 26.22 0.08 . 1 . . . . . 136 LEU CD2 . 53422 1 185 . 2 . 2 139 139 LEU HD21 H 1 0.3 0.08 . 1 . . . . . 137 LEU MD2 . 53422 1 186 . 2 . 2 139 139 LEU HD22 H 1 0.3 0.08 . 1 . . . . . 137 LEU MD2 . 53422 1 187 . 2 . 2 139 139 LEU HD23 H 1 0.3 0.08 . 1 . . . . . 137 LEU MD2 . 53422 1 188 . 2 . 2 139 139 LEU CD2 C 13 27.02 0.08 . 1 . . . . . 137 LEU CD2 . 53422 1 189 . 2 . 2 147 147 ALA HB1 H 1 0.88 0.08 . 1 . . . . . 145 ALA MB . 53422 1 190 . 2 . 2 147 147 ALA HB2 H 1 0.88 0.08 . 1 . . . . . 145 ALA MB . 53422 1 191 . 2 . 2 147 147 ALA HB3 H 1 0.88 0.08 . 1 . . . . . 145 ALA MB . 53422 1 192 . 2 . 2 147 147 ALA CB C 13 21.43 0.08 . 1 . . . . . 145 ALA CB . 53422 1 193 . 2 . 2 149 149 VAL HG11 H 1 0.48 0.08 . 1 . . . . . 147 VAL MG1 . 53422 1 194 . 2 . 2 149 149 VAL HG12 H 1 0.48 0.08 . 1 . . . . . 147 VAL MG1 . 53422 1 195 . 2 . 2 149 149 VAL HG13 H 1 0.48 0.08 . 1 . . . . . 147 VAL MG1 . 53422 1 196 . 2 . 2 149 149 VAL CG1 C 13 21.05 0.08 . 1 . . . . . 147 VAL CG1 . 53422 1 197 . 2 . 2 153 153 VAL HG11 H 1 -0.06 0.08 . 1 . . . . . 151 VAL MG1 . 53422 1 198 . 2 . 2 153 153 VAL HG12 H 1 -0.06 0.08 . 1 . . . . . 151 VAL MG1 . 53422 1 199 . 2 . 2 153 153 VAL HG13 H 1 -0.06 0.08 . 1 . . . . . 151 VAL MG1 . 53422 1 200 . 2 . 2 153 153 VAL CG1 C 13 20.69 0.08 . 1 . . . . . 151 VAL CG1 . 53422 1 201 . 2 . 2 156 156 ALA HB1 H 1 1.34 0.08 . 1 . . . . . 154 ALA MB . 53422 1 202 . 2 . 2 156 156 ALA HB2 H 1 1.34 0.08 . 1 . . . . . 154 ALA MB . 53422 1 203 . 2 . 2 156 156 ALA HB3 H 1 1.34 0.08 . 1 . . . . . 154 ALA MB . 53422 1 204 . 2 . 2 156 156 ALA CB C 13 19.44 0.08 . 1 . . . . . 154 ALA CB . 53422 1 205 . 2 . 2 166 166 VAL HG11 H 1 1.3 0.08 . 1 . . . . . 164 VAL MG1 . 53422 1 206 . 2 . 2 166 166 VAL HG12 H 1 1.3 0.08 . 1 . . . . . 164 VAL MG1 . 53422 1 207 . 2 . 2 166 166 VAL HG13 H 1 1.3 0.08 . 1 . . . . . 164 VAL MG1 . 53422 1 208 . 2 . 2 166 166 VAL CG1 C 13 20.39 0.08 . 1 . . . . . 164 VAL CG1 . 53422 1 209 . 2 . 2 167 167 THR HG21 H 1 0.81 0.08 . 1 . . . . . 165 THR MG . 53422 1 210 . 2 . 2 167 167 THR HG22 H 1 0.81 0.08 . 1 . . . . . 165 THR MG . 53422 1 211 . 2 . 2 167 167 THR HG23 H 1 0.81 0.08 . 1 . . . . . 165 THR MG . 53422 1 212 . 2 . 2 167 167 THR CG2 C 13 23.06 0.08 . 1 . . . . . 165 THR CG2 . 53422 1 213 . 2 . 2 175 175 THR HG21 H 1 0.76 0.08 . 1 . . . . . 173 THR MG . 53422 1 214 . 2 . 2 175 175 THR HG22 H 1 0.76 0.08 . 1 . . . . . 173 THR MG . 53422 1 215 . 2 . 2 175 175 THR HG23 H 1 0.76 0.08 . 1 . . . . . 173 THR MG . 53422 1 216 . 2 . 2 175 175 THR CG2 C 13 21.23 0.08 . 1 . . . . . 173 THR CG2 . 53422 1 217 . 2 . 2 178 178 LEU HD21 H 1 0.78 0.08 . 1 . . . . . 176 LEU MD2 . 53422 1 218 . 2 . 2 178 178 LEU HD22 H 1 0.78 0.08 . 1 . . . . . 176 LEU MD2 . 53422 1 219 . 2 . 2 178 178 LEU HD23 H 1 0.78 0.08 . 1 . . . . . 176 LEU MD2 . 53422 1 220 . 2 . 2 178 178 LEU CD2 C 13 25.98 0.08 . 1 . . . . . 176 LEU CD2 . 53422 1 221 . 2 . 2 183 183 THR HG21 H 1 0.95 0.08 . 1 . . . . . 181 THR MG . 53422 1 222 . 2 . 2 183 183 THR HG22 H 1 0.95 0.08 . 1 . . . . . 181 THR MG . 53422 1 223 . 2 . 2 183 183 THR HG23 H 1 0.95 0.08 . 1 . . . . . 181 THR MG . 53422 1 224 . 2 . 2 183 183 THR CG2 C 13 20.91 0.08 . 1 . . . . . 181 THR CG2 . 53422 1 225 . 2 . 2 184 184 LEU HD21 H 1 1.01 0.08 . 1 . . . . . 182 LEU MD2 . 53422 1 226 . 2 . 2 184 184 LEU HD22 H 1 1.01 0.08 . 1 . . . . . 182 LEU MD2 . 53422 1 227 . 2 . 2 184 184 LEU HD23 H 1 1.01 0.08 . 1 . . . . . 182 LEU MD2 . 53422 1 228 . 2 . 2 184 184 LEU CD2 C 13 24.40 0.08 . 1 . . . . . 182 LEU CD2 . 53422 1 229 . 2 . 2 187 187 ALA HB1 H 1 1.37 0.08 . 1 . . . . . 185 ALA MB . 53422 1 230 . 2 . 2 187 187 ALA HB2 H 1 1.37 0.08 . 1 . . . . . 185 ALA MB . 53422 1 231 . 2 . 2 187 187 ALA HB3 H 1 1.37 0.08 . 1 . . . . . 185 ALA MB . 53422 1 232 . 2 . 2 187 187 ALA CB C 13 18.1 0.08 . 1 . . . . . 185 ALA CB . 53422 1 233 . 2 . 2 194 194 VAL HG11 H 1 0.79 0.08 . 1 . . . . . 192 VAL MG1 . 53422 1 234 . 2 . 2 194 194 VAL HG12 H 1 0.79 0.08 . 1 . . . . . 192 VAL MG1 . 53422 1 235 . 2 . 2 194 194 VAL HG13 H 1 0.79 0.08 . 1 . . . . . 192 VAL MG1 . 53422 1 236 . 2 . 2 194 194 VAL CG1 C 13 21.12 0.08 . 1 . . . . . 192 VAL CG1 . 53422 1 237 . 2 . 2 196 196 ALA HB1 H 1 1.12 0.08 . 1 . . . . . 194 ALA MB . 53422 1 238 . 2 . 2 196 196 ALA HB2 H 1 1.12 0.08 . 1 . . . . . 194 ALA MB . 53422 1 239 . 2 . 2 196 196 ALA HB3 H 1 1.12 0.08 . 1 . . . . . 194 ALA MB . 53422 1 240 . 2 . 2 196 196 ALA CB C 13 23.27 0.08 . 1 . . . . . 194 ALA CB . 53422 1 241 . 2 . 2 199 199 VAL HG11 H 1 0.58 0.08 . 1 . . . . . 197 VAL MG1 . 53422 1 242 . 2 . 2 199 199 VAL HG12 H 1 0.58 0.08 . 1 . . . . . 197 VAL MG1 . 53422 1 243 . 2 . 2 199 199 VAL HG13 H 1 0.58 0.08 . 1 . . . . . 197 VAL MG1 . 53422 1 244 . 2 . 2 199 199 VAL CG1 C 13 20.95 0.08 . 1 . . . . . 197 VAL CG1 . 53422 1 245 . 2 . 2 204 204 LEU HD21 H 1 1.02 0.08 . 1 . . . . . 202 LEU MD2 . 53422 1 246 . 2 . 2 204 204 LEU HD22 H 1 1.02 0.08 . 1 . . . . . 202 LEU MD2 . 53422 1 247 . 2 . 2 204 204 LEU HD23 H 1 1.02 0.08 . 1 . . . . . 202 LEU MD2 . 53422 1 248 . 2 . 2 204 204 LEU CD2 C 13 23.56 0.08 . 1 . . . . . 202 LEU CD2 . 53422 1 249 . 2 . 2 208 208 VAL HG11 H 1 0.86 0.08 . 1 . . . . . 206 VAL MG1 . 53422 1 250 . 2 . 2 208 208 VAL HG12 H 1 0.86 0.08 . 1 . . . . . 206 VAL MG1 . 53422 1 251 . 2 . 2 208 208 VAL HG13 H 1 0.86 0.08 . 1 . . . . . 206 VAL MG1 . 53422 1 252 . 2 . 2 208 208 VAL CG1 C 13 20.74 0.08 . 1 . . . . . 206 VAL CG1 . 53422 1 253 . 2 . 2 209 209 THR HG21 H 1 0.95 0.08 . 1 . . . . . 207 THR MG . 53422 1 254 . 2 . 2 209 209 THR HG22 H 1 0.95 0.08 . 1 . . . . . 207 THR MG . 53422 1 255 . 2 . 2 209 209 THR HG23 H 1 0.95 0.08 . 1 . . . . . 207 THR MG . 53422 1 256 . 2 . 2 209 209 THR CG2 C 13 21.63 0.08 . 1 . . . . . 207 THR CG2 . 53422 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53422 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Heavy Chain Fab ipilimumab chemical shifts' _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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' . . . 53422 2 2 '2D 1H-13C HMQC' . . . 53422 2 3 '2D 1H-13C HMQC' . . . 53422 2 4 '2D 1H-13C HMQC' . . . 53422 2 5 '2D 1H-13C HMQC' . . . 53422 2 6 '2D 1H-13C HMQC' . . . 53422 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53422 2 4 $software_4 . . 53422 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 14 14 ILE HD11 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53422 2 2 . 1 . 1 14 14 ILE HD12 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53422 2 3 . 1 . 1 14 14 ILE HD13 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53422 2 4 . 1 . 1 14 14 ILE CD1 C 13 12.91 0.08 . 1 . . . . . -12 ILE CD1 . 53422 2 5 . 1 . 1 22 22 LEU HD11 H 1 0.88 0.08 . 1 . . . . . -4 LEU MD1 . 53422 2 6 . 1 . 1 22 22 LEU HD12 H 1 0.88 0.08 . 1 . . . . . -4 LEU MD1 . 53422 2 7 . 1 . 1 22 22 LEU HD13 H 1 0.88 0.08 . 1 . . . . . -4 LEU MD1 . 53422 2 8 . 1 . 1 22 22 LEU HD21 H 1 0.82 0.08 . 1 . . . . . -4 LEU MD2 . 53422 2 9 . 1 . 1 22 22 LEU HD22 H 1 0.82 0.08 . 1 . . . . . -4 LEU MD2 . 53422 2 10 . 1 . 1 22 22 LEU HD23 H 1 0.82 0.08 . 1 . . . . . -4 LEU MD2 . 53422 2 11 . 1 . 1 22 22 LEU CD1 C 13 24.97 0.08 . 1 . . . . . -4 LEU CD1 . 53422 2 12 . 1 . 1 22 22 LEU CD2 C 13 23.47 0.08 . 1 . . . . . -4 LEU CD2 . 53422 2 13 . 1 . 1 28 28 VAL HG11 H 1 0.03 0.08 . 1 . . . . . 2 VAL MG1 . 53422 2 14 . 1 . 1 28 28 VAL HG12 H 1 0.03 0.08 . 1 . . . . . 2 VAL MG1 . 53422 2 15 . 1 . 1 28 28 VAL HG13 H 1 0.03 0.08 . 1 . . . . . 2 VAL MG1 . 53422 2 16 . 1 . 1 28 28 VAL HG21 H 1 0.42 0.08 . 1 . . . . . 2 VAL MG2 . 53422 2 17 . 1 . 1 28 28 VAL HG22 H 1 0.42 0.08 . 1 . . . . . 2 VAL MG2 . 53422 2 18 . 1 . 1 28 28 VAL HG23 H 1 0.42 0.08 . 1 . . . . . 2 VAL MG2 . 53422 2 19 . 1 . 1 28 28 VAL CG1 C 13 20.74 0.08 . 1 . . . . . 2 VAL CG1 . 53422 2 20 . 1 . 1 28 28 VAL CG2 C 13 21.42 0.08 . 1 . . . . . 2 VAL CG2 . 53422 2 21 . 1 . 1 30 30 LEU HD11 H 1 0.64 0.08 . 1 . . . . . 4 LEU MD1 . 53422 2 22 . 1 . 1 30 30 LEU HD12 H 1 0.64 0.08 . 1 . . . . . 4 LEU MD1 . 53422 2 23 . 1 . 1 30 30 LEU HD13 H 1 0.64 0.08 . 1 . . . . . 4 LEU MD1 . 53422 2 24 . 1 . 1 30 30 LEU CD1 C 13 26.16 0.08 . 1 . . . . . 4 LEU CD1 . 53422 2 25 . 1 . 1 38 38 VAL HG11 H 1 0.82 0.08 . 1 . . . . . 12 VAL MG1 . 53422 2 26 . 1 . 1 38 38 VAL HG12 H 1 0.82 0.08 . 1 . . . . . 12 VAL MG1 . 53422 2 27 . 1 . 1 38 38 VAL HG13 H 1 0.82 0.08 . 1 . . . . . 12 VAL MG1 . 53422 2 28 . 1 . 1 38 38 VAL HG21 H 1 0.79 0.08 . 1 . . . . . 12 VAL MG2 . 53422 2 29 . 1 . 1 38 38 VAL HG22 H 1 0.79 0.08 . 1 . . . . . 12 VAL MG2 . 53422 2 30 . 1 . 1 38 38 VAL HG23 H 1 0.79 0.08 . 1 . . . . . 12 VAL MG2 . 53422 2 31 . 1 . 1 38 38 VAL CG1 C 13 21.6 0.08 . 1 . . . . . 12 VAL CG1 . 53422 2 32 . 1 . 1 38 38 VAL CG2 C 13 20.5 0.08 . 1 . . . . . 12 VAL CG2 . 53422 2 33 . 1 . 1 46 46 LEU HD11 H 1 -0.11 0.08 . 1 . . . . . 20 LEU MD1 . 53422 2 34 . 1 . 1 46 46 LEU HD12 H 1 -0.11 0.08 . 1 . . . . . 20 LEU MD1 . 53422 2 35 . 1 . 1 46 46 LEU HD13 H 1 -0.11 0.08 . 1 . . . . . 20 LEU MD1 . 53422 2 36 . 1 . 1 46 46 LEU HD21 H 1 0.31 0.08 . 1 . . . . . 20 LEU MD2 . 53422 2 37 . 1 . 1 46 46 LEU HD22 H 1 0.31 0.08 . 1 . . . . . 20 LEU MD2 . 53422 2 38 . 1 . 1 46 46 LEU HD23 H 1 0.31 0.08 . 1 . . . . . 20 LEU MD2 . 53422 2 39 . 1 . 1 46 46 LEU CD1 C 13 25.76 0.08 . 1 . . . . . 20 LEU CD1 . 53422 2 40 . 1 . 1 46 46 LEU CD2 C 13 21.26 0.08 . 1 . . . . . 20 LEU CD2 . 53422 2 41 . 1 . 1 49 49 ALA HB1 H 1 1.34 0.08 . 1 . . . . . 23 ALA MB . 53422 2 42 . 1 . 1 49 49 ALA HB2 H 1 1.34 0.08 . 1 . . . . . 23 ALA MB . 53422 2 43 . 1 . 1 49 49 ALA HB3 H 1 1.34 0.08 . 1 . . . . . 23 ALA MB . 53422 2 44 . 1 . 1 49 49 ALA CB C 13 20.2 0.08 . 1 . . . . . 23 ALA CB . 53422 2 45 . 1 . 1 50 50 ALA HB1 H 1 1.03 0.08 . 1 . . . . . 24 ALA MB . 53422 2 46 . 1 . 1 50 50 ALA HB2 H 1 1.03 0.08 . 1 . . . . . 24 ALA MB . 53422 2 47 . 1 . 1 50 50 ALA HB3 H 1 1.03 0.08 . 1 . . . . . 24 ALA MB . 53422 2 48 . 1 . 1 50 50 ALA CB C 13 24.15 0.08 . 1 . . . . . 24 ALA CB . 53422 2 49 . 1 . 1 59 59 THR HG21 H 1 0.76 0.08 . 1 . . . . . 33 THR MG . 53422 2 50 . 1 . 1 59 59 THR HG22 H 1 0.76 0.08 . 1 . . . . . 33 THR MG . 53422 2 51 . 1 . 1 59 59 THR HG23 H 1 0.76 0.08 . 1 . . . . . 33 THR MG . 53422 2 52 . 1 . 1 59 59 THR CG2 C 13 22.82 0.08 . 1 . . . . . 33 THR CG2 . 53422 2 53 . 1 . 1 60 60 MET HE1 H 1 1.91 0.08 . 1 . . . . . 34 MET ME . 53422 2 54 . 1 . 1 60 60 MET HE2 H 1 1.91 0.08 . 1 . . . . . 34 MET ME . 53422 2 55 . 1 . 1 60 60 MET HE3 H 1 1.91 0.08 . 1 . . . . . 34 MET ME . 53422 2 56 . 1 . 1 60 60 MET CE C 13 15.92 0.08 . 1 . . . . . 34 MET CE . 53422 2 57 . 1 . 1 63 63 VAL HG11 H 1 0.88 0.08 . 1 . . . . . 37 VAL MG1 . 53422 2 58 . 1 . 1 63 63 VAL HG12 H 1 0.88 0.08 . 1 . . . . . 37 VAL MG1 . 53422 2 59 . 1 . 1 63 63 VAL HG13 H 1 0.88 0.08 . 1 . . . . . 37 VAL MG1 . 53422 2 60 . 1 . 1 63 63 VAL HG21 H 1 0.53 0.08 . 1 . . . . . 37 VAL MG2 . 53422 2 61 . 1 . 1 63 63 VAL HG22 H 1 0.53 0.08 . 1 . . . . . 37 VAL MG2 . 53422 2 62 . 1 . 1 63 63 VAL HG23 H 1 0.53 0.08 . 1 . . . . . 37 VAL MG2 . 53422 2 63 . 1 . 1 63 63 VAL CG1 C 13 21.87 0.08 . 1 . . . . . 37 VAL CG1 . 53422 2 64 . 1 . 1 63 63 VAL CG2 C 13 21.53 0.08 . 1 . . . . . 37 VAL CG2 . 53422 2 65 . 1 . 1 66 66 ALA HB1 H 1 1.52 0.08 . 1 . . . . . 40 ALA MB . 53422 2 66 . 1 . 1 66 66 ALA HB2 H 1 1.52 0.08 . 1 . . . . . 40 ALA MB . 53422 2 67 . 1 . 1 66 66 ALA HB3 H 1 1.52 0.08 . 1 . . . . . 40 ALA MB . 53422 2 68 . 1 . 1 66 66 ALA CB C 13 17.88 0.08 . 1 . . . . . 40 ALA CB . 53422 2 69 . 1 . 1 71 71 LEU HD11 H 1 -0.53 0.08 . 1 . . . . . 45 LEU MD1 . 53422 2 70 . 1 . 1 71 71 LEU HD12 H 1 -0.53 0.08 . 1 . . . . . 45 LEU MD1 . 53422 2 71 . 1 . 1 71 71 LEU HD13 H 1 -0.53 0.08 . 1 . . . . . 45 LEU MD1 . 53422 2 72 . 1 . 1 71 71 LEU HD21 H 1 0.11 0.08 . 1 . . . . . 45 LEU MD2 . 53422 2 73 . 1 . 1 71 71 LEU HD22 H 1 0.11 0.08 . 1 . . . . . 45 LEU MD2 . 53422 2 74 . 1 . 1 71 71 LEU HD23 H 1 0.11 0.08 . 1 . . . . . 45 LEU MD2 . 53422 2 75 . 1 . 1 71 71 LEU CD1 C 13 25.26 0.08 . 1 . . . . . 45 LEU CD1 . 53422 2 76 . 1 . 1 71 71 LEU CD2 C 13 23.45 0.08 . 1 . . . . . 45 LEU CD2 . 53422 2 77 . 1 . 1 74 74 VAL HG11 H 1 1.01 0.08 . 1 . . . . . 48 VAL MG1 . 53422 2 78 . 1 . 1 74 74 VAL HG12 H 1 1.01 0.08 . 1 . . . . . 48 VAL MG1 . 53422 2 79 . 1 . 1 74 74 VAL HG13 H 1 1.01 0.08 . 1 . . . . . 48 VAL MG1 . 53422 2 80 . 1 . 1 74 74 VAL CG1 C 13 23.37 0.08 . 1 . . . . . 48 VAL CG1 . 53422 2 81 . 1 . 1 77 77 ILE HD11 H 1 0.95 0.08 . 1 . . . . . 51 ILE MD . 53422 2 82 . 1 . 1 77 77 ILE HD12 H 1 0.95 0.08 . 1 . . . . . 51 ILE MD . 53422 2 83 . 1 . 1 77 77 ILE HD13 H 1 0.95 0.08 . 1 . . . . . 51 ILE MD . 53422 2 84 . 1 . 1 77 77 ILE CD1 C 13 15.08 0.08 . 1 . . . . . 51 ILE CD1 . 53422 2 85 . 1 . 1 87 87 ALA HB1 H 1 1.72 0.08 . 1 . . . . . 61 ALA MB . 53422 2 86 . 1 . 1 87 87 ALA HB2 H 1 1.72 0.08 . 1 . . . . . 61 ALA MB . 53422 2 87 . 1 . 1 87 87 ALA HB3 H 1 1.72 0.08 . 1 . . . . . 61 ALA MB . 53422 2 88 . 1 . 1 87 87 ALA CB C 13 19.14 0.08 . 1 . . . . . 61 ALA CB . 53422 2 89 . 1 . 1 90 90 VAL HG11 H 1 0.23 0.08 . 1 . . . . . 64 VAL MG1 . 53422 2 90 . 1 . 1 90 90 VAL HG12 H 1 0.23 0.08 . 1 . . . . . 64 VAL MG1 . 53422 2 91 . 1 . 1 90 90 VAL HG13 H 1 0.23 0.08 . 1 . . . . . 64 VAL MG1 . 53422 2 92 . 1 . 1 90 90 VAL HG21 H 1 0.82 0.08 . 1 . . . . . 64 VAL MG2 . 53422 2 93 . 1 . 1 90 90 VAL HG22 H 1 0.82 0.08 . 1 . . . . . 64 VAL MG2 . 53422 2 94 . 1 . 1 90 90 VAL HG23 H 1 0.82 0.08 . 1 . . . . . 64 VAL MG2 . 53422 2 95 . 1 . 1 90 90 VAL CG1 C 13 20.37 0.08 . 1 . . . . . 64 VAL CG1 . 53422 2 96 . 1 . 1 90 90 VAL CG2 C 13 18.83 0.08 . 1 . . . . . 64 VAL CG2 . 53422 2 97 . 1 . 1 96 96 ILE HD11 H 1 1.09 0.08 . 1 . . . . . 70 ILE MD . 53422 2 98 . 1 . 1 96 96 ILE HD12 H 1 1.09 0.08 . 1 . . . . . 70 ILE MD . 53422 2 99 . 1 . 1 96 96 ILE HD13 H 1 1.09 0.08 . 1 . . . . . 70 ILE MD . 53422 2 100 . 1 . 1 96 96 ILE CD1 C 13 14.9 0.08 . 1 . . . . . 70 ILE CD1 . 53422 2 101 . 1 . 1 105 105 LEU HD11 H 1 1.15 0.08 . 1 . . . . . 79 LEU MD1 . 53422 2 102 . 1 . 1 105 105 LEU HD12 H 1 1.15 0.08 . 1 . . . . . 79 LEU MD1 . 53422 2 103 . 1 . 1 105 105 LEU HD13 H 1 1.15 0.08 . 1 . . . . . 79 LEU MD1 . 53422 2 104 . 1 . 1 105 105 LEU HD21 H 1 0.42 0.08 . 1 . . . . . 79 LEU MD2 . 53422 2 105 . 1 . 1 105 105 LEU HD22 H 1 0.42 0.08 . 1 . . . . . 79 LEU MD2 . 53422 2 106 . 1 . 1 105 105 LEU HD23 H 1 0.42 0.08 . 1 . . . . . 79 LEU MD2 . 53422 2 107 . 1 . 1 105 105 LEU CD1 C 13 25.46 0.08 . 1 . . . . . 79 LEU CD1 . 53422 2 108 . 1 . 1 105 105 LEU CD2 C 13 26.91 0.08 . 1 . . . . . 79 LEU CD2 . 53422 2 109 . 1 . 1 107 107 LEU HD21 H 1 -0.03 0.08 . 1 . . . . . 81 LEU MD2 . 53422 2 110 . 1 . 1 107 107 LEU HD22 H 1 -0.03 0.08 . 1 . . . . . 81 LEU MD2 . 53422 2 111 . 1 . 1 107 107 LEU HD23 H 1 -0.03 0.08 . 1 . . . . . 81 LEU MD2 . 53422 2 112 . 1 . 1 107 107 LEU CD2 C 13 24.84 0.08 . 1 . . . . . 81 LEU CD2 . 53422 2 113 . 1 . 1 109 109 MET HE1 H 1 1.09 0.08 . 1 . . . . . 83 MET ME . 53422 2 114 . 1 . 1 109 109 MET HE2 H 1 1.09 0.08 . 1 . . . . . 83 MET ME . 53422 2 115 . 1 . 1 109 109 MET HE3 H 1 1.09 0.08 . 1 . . . . . 83 MET ME . 53422 2 116 . 1 . 1 109 109 MET CE C 13 17.72 0.08 . 1 . . . . . 83 MET CE . 53422 2 117 . 1 . 1 112 112 LEU HD11 H 1 0.63 0.08 . 1 . . . . . 86 LEU MD1 . 53422 2 118 . 1 . 1 112 112 LEU HD12 H 1 0.63 0.08 . 1 . . . . . 86 LEU MD1 . 53422 2 119 . 1 . 1 112 112 LEU HD13 H 1 0.63 0.08 . 1 . . . . . 86 LEU MD1 . 53422 2 120 . 1 . 1 112 112 LEU CD1 C 13 27.14 0.08 . 1 . . . . . 86 LEU CD1 . 53422 2 121 . 1 . 1 114 114 ALA HB1 H 1 1.53 0.08 . 1 . . . . . 88 ALA MB . 53422 2 122 . 1 . 1 114 114 ALA HB2 H 1 1.53 0.08 . 1 . . . . . 88 ALA MB . 53422 2 123 . 1 . 1 114 114 ALA HB3 H 1 1.53 0.08 . 1 . . . . . 88 ALA MB . 53422 2 124 . 1 . 1 114 114 ALA CB C 13 17.98 0.08 . 1 . . . . . 88 ALA CB . 53422 2 125 . 1 . 1 118 118 ALA HB1 H 1 1.11 0.08 . 1 . . . . . 92 ALA MB . 53422 2 126 . 1 . 1 118 118 ALA HB2 H 1 1.11 0.08 . 1 . . . . . 92 ALA MB . 53422 2 127 . 1 . 1 118 118 ALA HB3 H 1 1.11 0.08 . 1 . . . . . 92 ALA MB . 53422 2 128 . 1 . 1 118 118 ALA CB C 13 21.14 0.08 . 1 . . . . . 92 ALA CB . 53422 2 129 . 1 . 1 119 119 ILE HD11 H 1 0.83 0.08 . 1 . . . . . 93 ILE MD . 53422 2 130 . 1 . 1 119 119 ILE HD12 H 1 0.83 0.08 . 1 . . . . . 93 ILE MD . 53422 2 131 . 1 . 1 119 119 ILE HD13 H 1 0.83 0.08 . 1 . . . . . 93 ILE MD . 53422 2 132 . 1 . 1 119 119 ILE CD1 C 13 13.24 0.08 . 1 . . . . . 93 ILE CD1 . 53422 2 133 . 1 . 1 123 123 ALA HB1 H 1 0.00 0.08 . 1 . . . . . 97 ALA MB . 53422 2 134 . 1 . 1 123 123 ALA HB2 H 1 0.00 0.08 . 1 . . . . . 97 ALA MB . 53422 2 135 . 1 . 1 123 123 ALA HB3 H 1 0.00 0.08 . 1 . . . . . 97 ALA MB . 53422 2 136 . 1 . 1 123 123 ALA CB C 13 21.25 0.08 . 1 . . . . . 97 ALA CB . 53422 2 137 . 1 . 1 128 128 LEU HD11 H 1 0.59 0.08 . 1 . . . . . 102 LEU MD1 . 53422 2 138 . 1 . 1 128 128 LEU HD12 H 1 0.59 0.08 . 1 . . . . . 102 LEU MD1 . 53422 2 139 . 1 . 1 128 128 LEU HD13 H 1 0.59 0.08 . 1 . . . . . 102 LEU MD1 . 53422 2 140 . 1 . 1 128 128 LEU HD21 H 1 0.5 0.08 . 1 . . . . . 102 LEU MD2 . 53422 2 141 . 1 . 1 128 128 LEU HD22 H 1 0.5 0.08 . 1 . . . . . 102 LEU MD2 . 53422 2 142 . 1 . 1 128 128 LEU HD23 H 1 0.5 0.08 . 1 . . . . . 102 LEU MD2 . 53422 2 143 . 1 . 1 128 128 LEU CD1 C 13 24.87 0.08 . 1 . . . . . 102 LEU CD1 . 53422 2 144 . 1 . 1 128 128 LEU CD2 C 13 22.93 0.08 . 1 . . . . . 102 LEU CD2 . 53422 2 145 . 1 . 1 138 138 THR HG21 H 1 1.22 0.08 . 1 . . . . . 112 THR MG . 53422 2 146 . 1 . 1 138 138 THR HG22 H 1 1.22 0.08 . 1 . . . . . 112 THR MG . 53422 2 147 . 1 . 1 138 138 THR HG23 H 1 1.22 0.08 . 1 . . . . . 112 THR MG . 53422 2 148 . 1 . 1 138 138 THR CG2 C 13 20.16 0.08 . 1 . . . . . 112 THR CG2 . 53422 2 149 . 1 . 1 139 139 LEU HD11 H 1 0.76 0.08 . 1 . . . . . 113 LEU MD1 . 53422 2 150 . 1 . 1 139 139 LEU HD12 H 1 0.76 0.08 . 1 . . . . . 113 LEU MD1 . 53422 2 151 . 1 . 1 139 139 LEU HD13 H 1 0.76 0.08 . 1 . . . . . 113 LEU MD1 . 53422 2 152 . 1 . 1 139 139 LEU HD21 H 1 0.84 0.08 . 1 . . . . . 113 LEU MD2 . 53422 2 153 . 1 . 1 139 139 LEU HD22 H 1 0.84 0.08 . 1 . . . . . 113 LEU MD2 . 53422 2 154 . 1 . 1 139 139 LEU HD23 H 1 0.84 0.08 . 1 . . . . . 113 LEU MD2 . 53422 2 155 . 1 . 1 139 139 LEU CD1 C 13 22.21 0.08 . 1 . . . . . 113 LEU CD1 . 53422 2 156 . 1 . 1 139 139 LEU CD2 C 13 26.15 0.08 . 1 . . . . . 113 LEU CD2 . 53422 2 157 . 1 . 1 140 140 VAL HG11 H 1 0.69 0.08 . 1 . . . . . 114 VAL MG1 . 53422 2 158 . 1 . 1 140 140 VAL HG12 H 1 0.69 0.08 . 1 . . . . . 114 VAL MG1 . 53422 2 159 . 1 . 1 140 140 VAL HG13 H 1 0.69 0.08 . 1 . . . . . 114 VAL MG1 . 53422 2 160 . 1 . 1 140 140 VAL CG1 C 13 20.02 0.08 . 1 . . . . . 114 VAL CG1 . 53422 2 161 . 1 . 1 142 142 VAL HG11 H 1 0.43 0.08 . 1 . . . . . 116 VAL MG1 . 53422 2 162 . 1 . 1 142 142 VAL HG12 H 1 0.43 0.08 . 1 . . . . . 116 VAL MG1 . 53422 2 163 . 1 . 1 142 142 VAL HG13 H 1 0.43 0.08 . 1 . . . . . 116 VAL MG1 . 53422 2 164 . 1 . 1 142 142 VAL CG1 C 13 20.14 0.08 . 1 . . . . . 116 VAL CG1 . 53422 2 165 . 1 . 1 145 145 ALA HB1 H 1 0.11 0.08 . 1 . . . . . 119 ALA MB . 53422 2 166 . 1 . 1 145 145 ALA HB2 H 1 0.11 0.08 . 1 . . . . . 119 ALA MB . 53422 2 167 . 1 . 1 145 145 ALA HB3 H 1 0.11 0.08 . 1 . . . . . 119 ALA MB . 53422 2 168 . 1 . 1 145 145 ALA CB C 13 17.14 0.08 . 1 . . . . . 119 ALA CB . 53422 2 169 . 1 . 1 152 152 VAL HG11 H 1 0.61 0.08 . 1 . . . . . 126 VAL MG1 . 53422 2 170 . 1 . 1 152 152 VAL HG12 H 1 0.61 0.08 . 1 . . . . . 126 VAL MG1 . 53422 2 171 . 1 . 1 152 152 VAL HG13 H 1 0.61 0.08 . 1 . . . . . 126 VAL MG1 . 53422 2 172 . 1 . 1 152 152 VAL CG1 C 13 21.52 0.08 . 1 . . . . . 126 VAL CG1 . 53422 2 173 . 1 . 1 155 155 LEU HD21 H 1 0.58 0.08 . 1 . . . . . 129 LEU MD2 . 53422 2 174 . 1 . 1 155 155 LEU HD22 H 1 0.58 0.08 . 1 . . . . . 129 LEU MD2 . 53422 2 175 . 1 . 1 155 155 LEU HD23 H 1 0.58 0.08 . 1 . . . . . 129 LEU MD2 . 53422 2 176 . 1 . 1 155 155 LEU CD2 C 13 24.13 0.08 . 1 . . . . . 129 LEU CD2 . 53422 2 177 . 1 . 1 156 156 ALA HB1 H 1 1.53 0.08 . 1 . . . . . 130 ALA MB . 53422 2 178 . 1 . 1 156 156 ALA HB2 H 1 1.53 0.08 . 1 . . . . . 130 ALA MB . 53422 2 179 . 1 . 1 156 156 ALA HB3 H 1 1.53 0.08 . 1 . . . . . 130 ALA MB . 53422 2 180 . 1 . 1 156 156 ALA CB C 13 19.65 0.08 . 1 . . . . . 130 ALA CB . 53422 2 181 . 1 . 1 166 166 THR HG21 H 1 1.19 0.08 . 1 . . . . . 140 THR MG . 53422 2 182 . 1 . 1 166 166 THR HG22 H 1 1.19 0.08 . 1 . . . . . 140 THR MG . 53422 2 183 . 1 . 1 166 166 THR HG23 H 1 1.19 0.08 . 1 . . . . . 140 THR MG . 53422 2 184 . 1 . 1 166 166 THR CG2 C 13 21.98 0.08 . 1 . . . . . 140 THR CG2 . 53422 2 185 . 1 . 1 167 167 ALA HB1 H 1 1.19 0.08 . 1 . . . . . 141 ALA MB . 53422 2 186 . 1 . 1 167 167 ALA HB2 H 1 1.19 0.08 . 1 . . . . . 141 ALA MB . 53422 2 187 . 1 . 1 167 167 ALA HB3 H 1 1.19 0.08 . 1 . . . . . 141 ALA MB . 53422 2 188 . 1 . 1 167 167 ALA CB C 13 22.82 0.08 . 1 . . . . . 141 ALA CB . 53422 2 189 . 1 . 1 168 168 ALA HB1 H 1 0.33 0.08 . 1 . . . . . 142 ALA MB . 53422 2 190 . 1 . 1 168 168 ALA HB2 H 1 0.33 0.08 . 1 . . . . . 142 ALA MB . 53422 2 191 . 1 . 1 168 168 ALA HB3 H 1 0.33 0.08 . 1 . . . . . 142 ALA MB . 53422 2 192 . 1 . 1 168 168 ALA CB C 13 20.77 0.08 . 1 . . . . . 142 ALA CB . 53422 2 193 . 1 . 1 169 169 LEU HD21 H 1 0.29 0.08 . 1 . . . . . 143 LEU MD2 . 53422 2 194 . 1 . 1 169 169 LEU HD22 H 1 0.29 0.08 . 1 . . . . . 143 LEU MD2 . 53422 2 195 . 1 . 1 169 169 LEU HD23 H 1 0.29 0.08 . 1 . . . . . 143 LEU MD2 . 53422 2 196 . 1 . 1 169 169 LEU CD2 C 13 27.02 0.08 . 1 . . . . . 143 LEU CD2 . 53422 2 197 . 1 . 1 172 172 LEU HD21 H 1 0.83 0.08 . 1 . . . . . 146 LEU MD2 . 53422 2 198 . 1 . 1 172 172 LEU HD22 H 1 0.83 0.08 . 1 . . . . . 146 LEU MD2 . 53422 2 199 . 1 . 1 172 172 LEU HD23 H 1 0.83 0.08 . 1 . . . . . 146 LEU MD2 . 53422 2 200 . 1 . 1 172 172 LEU CD2 C 13 26.16 0.08 . 1 . . . . . 146 LEU CD2 . 53422 2 201 . 1 . 1 173 173 VAL HG11 H 1 0.59 0.08 . 1 . . . . . 147 VAL MG1 . 53422 2 202 . 1 . 1 173 173 VAL HG12 H 1 0.59 0.08 . 1 . . . . . 147 VAL MG1 . 53422 2 203 . 1 . 1 173 173 VAL HG13 H 1 0.59 0.08 . 1 . . . . . 147 VAL MG1 . 53422 2 204 . 1 . 1 173 173 VAL CG1 C 13 23.17 0.08 . 1 . . . . . 147 VAL CG1 . 53422 2 205 . 1 . 1 181 181 VAL HG11 H 1 0.29 0.08 . 1 . . . . . 155 VAL MG1 . 53422 2 206 . 1 . 1 181 181 VAL HG12 H 1 0.29 0.08 . 1 . . . . . 155 VAL MG1 . 53422 2 207 . 1 . 1 181 181 VAL HG13 H 1 0.29 0.08 . 1 . . . . . 155 VAL MG1 . 53422 2 208 . 1 . 1 181 181 VAL CG1 C 13 21.26 0.08 . 1 . . . . . 155 VAL CG1 . 53422 2 209 . 1 . 1 183 183 VAL HG11 H 1 0.58 0.08 . 1 . . . . . 157 VAL MG1 . 53422 2 210 . 1 . 1 183 183 VAL HG12 H 1 0.58 0.08 . 1 . . . . . 157 VAL MG1 . 53422 2 211 . 1 . 1 183 183 VAL HG13 H 1 0.58 0.08 . 1 . . . . . 157 VAL MG1 . 53422 2 212 . 1 . 1 183 183 VAL CG1 C 13 20.87 0.08 . 1 . . . . . 157 VAL CG1 . 53422 2 213 . 1 . 1 189 189 ALA HB1 H 1 1.6 0.08 . 1 . . . . . 163 ALA MB . 53422 2 214 . 1 . 1 189 189 ALA HB2 H 1 1.6 0.08 . 1 . . . . . 163 ALA MB . 53422 2 215 . 1 . 1 189 189 ALA HB3 H 1 1.6 0.08 . 1 . . . . . 163 ALA MB . 53422 2 216 . 1 . 1 189 189 ALA CB C 13 19.12 0.08 . 1 . . . . . 163 ALA CB . 53422 2 217 . 1 . 1 190 190 LEU HD21 H 1 0.86 0.08 . 1 . . . . . 164 LEU MD2 . 53422 2 218 . 1 . 1 190 190 LEU HD22 H 1 0.86 0.08 . 1 . . . . . 164 LEU MD2 . 53422 2 219 . 1 . 1 190 190 LEU HD23 H 1 0.86 0.08 . 1 . . . . . 164 LEU MD2 . 53422 2 220 . 1 . 1 190 190 LEU CD2 C 13 26.39 0.08 . 1 . . . . . 164 LEU CD2 . 53422 2 221 . 1 . 1 191 191 THR HG21 H 1 1.17 0.08 . 1 . . . . . 165 THR MG . 53422 2 222 . 1 . 1 191 191 THR HG22 H 1 1.17 0.08 . 1 . . . . . 165 THR MG . 53422 2 223 . 1 . 1 191 191 THR HG23 H 1 1.17 0.08 . 1 . . . . . 165 THR MG . 53422 2 224 . 1 . 1 191 191 THR CG2 C 13 21.67 0.08 . 1 . . . . . 165 THR CG2 . 53422 2 225 . 1 . 1 194 194 VAL HG11 H 1 0.89 0.08 . 1 . . . . . 168 VAL MG1 . 53422 2 226 . 1 . 1 194 194 VAL HG12 H 1 0.89 0.08 . 1 . . . . . 168 VAL MG1 . 53422 2 227 . 1 . 1 194 194 VAL HG13 H 1 0.89 0.08 . 1 . . . . . 168 VAL MG1 . 53422 2 228 . 1 . 1 194 194 VAL CG1 C 13 20.93 0.08 . 1 . . . . . 168 VAL CG1 . 53422 2 229 . 1 . 1 196 196 THR HG21 H 1 1.33 0.08 . 1 . . . . . 170 THR MG . 53422 2 230 . 1 . 1 196 196 THR HG22 H 1 1.33 0.08 . 1 . . . . . 170 THR MG . 53422 2 231 . 1 . 1 196 196 THR HG23 H 1 1.33 0.08 . 1 . . . . . 170 THR MG . 53422 2 232 . 1 . 1 196 196 THR CG2 C 13 23.68 0.08 . 1 . . . . . 170 THR CG2 . 53422 2 233 . 1 . 1 199 199 ALA HB1 H 1 1.52 0.08 . 1 . . . . . 173 ALA MB . 53422 2 234 . 1 . 1 199 199 ALA HB2 H 1 1.52 0.08 . 1 . . . . . 173 ALA MB . 53422 2 235 . 1 . 1 199 199 ALA HB3 H 1 1.52 0.08 . 1 . . . . . 173 ALA MB . 53422 2 236 . 1 . 1 199 199 ALA CB C 13 20.88 0.08 . 1 . . . . . 173 ALA CB . 53422 2 237 . 1 . 1 200 200 VAL HG11 H 1 0.93 0.08 . 1 . . . . . 174 VAL MG1 . 53422 2 238 . 1 . 1 200 200 VAL HG12 H 1 0.93 0.08 . 1 . . . . . 174 VAL MG1 . 53422 2 239 . 1 . 1 200 200 VAL HG13 H 1 0.93 0.08 . 1 . . . . . 174 VAL MG1 . 53422 2 240 . 1 . 1 200 200 VAL CG1 C 13 21.51 0.08 . 1 . . . . . 174 VAL CG1 . 53422 2 241 . 1 . 1 206 206 LEU HD21 H 1 0.66 0.08 . 1 . . . . . 180 LEU MD2 . 53422 2 242 . 1 . 1 206 206 LEU HD22 H 1 0.66 0.08 . 1 . . . . . 180 LEU MD2 . 53422 2 243 . 1 . 1 206 206 LEU HD23 H 1 0.66 0.08 . 1 . . . . . 180 LEU MD2 . 53422 2 244 . 1 . 1 206 206 LEU CD2 C 13 23.65 0.08 . 1 . . . . . 180 LEU CD2 . 53422 2 245 . 1 . 1 209 209 LEU HD21 H 1 0.92 0.08 . 1 . . . . . 183 LEU MD2 . 53422 2 246 . 1 . 1 209 209 LEU HD22 H 1 0.92 0.08 . 1 . . . . . 183 LEU MD2 . 53422 2 247 . 1 . 1 209 209 LEU HD23 H 1 0.92 0.08 . 1 . . . . . 183 LEU MD2 . 53422 2 248 . 1 . 1 209 209 LEU CD2 C 13 27.73 0.08 . 1 . . . . . 183 LEU CD2 . 53422 2 249 . 1 . 1 212 212 VAL HG11 H 1 0.89 0.08 . 1 . . . . . 186 VAL MG1 . 53422 2 250 . 1 . 1 212 212 VAL HG12 H 1 0.89 0.08 . 1 . . . . . 186 VAL MG1 . 53422 2 251 . 1 . 1 212 212 VAL HG13 H 1 0.89 0.08 . 1 . . . . . 186 VAL MG1 . 53422 2 252 . 1 . 1 212 212 VAL CG1 C 13 20.7 0.08 . 1 . . . . . 186 VAL CG1 . 53422 2 253 . 1 . 1 213 213 VAL HG11 H 1 -0.34 0.08 . 1 . . . . . 187 VAL MG1 . 53422 2 254 . 1 . 1 213 213 VAL HG12 H 1 -0.34 0.08 . 1 . . . . . 187 VAL MG1 . 53422 2 255 . 1 . 1 213 213 VAL HG13 H 1 -0.34 0.08 . 1 . . . . . 187 VAL MG1 . 53422 2 256 . 1 . 1 213 213 VAL CG1 C 13 18.74 0.08 . 1 . . . . . 187 VAL CG1 . 53422 2 257 . 1 . 1 214 214 THR HG21 H 1 0.88 0.08 . 1 . . . . . 188 THR MG . 53422 2 258 . 1 . 1 214 214 THR HG22 H 1 0.88 0.08 . 1 . . . . . 188 THR MG . 53422 2 259 . 1 . 1 214 214 THR HG23 H 1 0.88 0.08 . 1 . . . . . 188 THR MG . 53422 2 260 . 1 . 1 214 214 THR CG2 C 13 21.14 0.08 . 1 . . . . . 188 THR CG2 . 53422 2 261 . 1 . 1 215 215 VAL HG11 H 1 0.36 0.08 . 1 . . . . . 189 VAL MG1 . 53422 2 262 . 1 . 1 215 215 VAL HG12 H 1 0.36 0.08 . 1 . . . . . 189 VAL MG1 . 53422 2 263 . 1 . 1 215 215 VAL HG13 H 1 0.36 0.08 . 1 . . . . . 189 VAL MG1 . 53422 2 264 . 1 . 1 215 215 VAL CG1 C 13 21.65 0.08 . 1 . . . . . 189 VAL CG1 . 53422 2 265 . 1 . 1 224 224 THR HG21 H 1 1.17 0.08 . 1 . . . . . 198 THR MG . 53422 2 266 . 1 . 1 224 224 THR HG22 H 1 1.17 0.08 . 1 . . . . . 198 THR MG . 53422 2 267 . 1 . 1 224 224 THR HG23 H 1 1.17 0.08 . 1 . . . . . 198 THR MG . 53422 2 268 . 1 . 1 224 224 THR CG2 C 13 21.86 0.08 . 1 . . . . . 198 THR CG2 . 53422 2 269 . 1 . 1 226 226 ILE HD11 H 1 0.74 0.08 . 1 . . . . . 200 ILE MD . 53422 2 270 . 1 . 1 226 226 ILE HD12 H 1 0.74 0.08 . 1 . . . . . 200 ILE MD . 53422 2 271 . 1 . 1 226 226 ILE HD13 H 1 0.74 0.08 . 1 . . . . . 200 ILE MD . 53422 2 272 . 1 . 1 226 226 ILE CD1 C 13 13.15 0.08 . 1 . . . . . 200 ILE CD1 . 53422 2 273 . 1 . 1 238 238 VAL HG11 H 1 0.78 0.08 . 1 . . . . . 212 VAL MG1 . 53422 2 274 . 1 . 1 238 238 VAL HG12 H 1 0.78 0.08 . 1 . . . . . 212 VAL MG1 . 53422 2 275 . 1 . 1 238 238 VAL HG13 H 1 0.78 0.08 . 1 . . . . . 212 VAL MG1 . 53422 2 276 . 1 . 1 238 238 VAL CG1 C 13 20.93 0.08 . 1 . . . . . 212 VAL CG1 . 53422 2 277 . 1 . 1 242 242 VAL HG11 H 1 1.17 0.08 . 1 . . . . . 216 VAL MG1 . 53422 2 278 . 1 . 1 242 242 VAL HG12 H 1 1.17 0.08 . 1 . . . . . 216 VAL MG1 . 53422 2 279 . 1 . 1 242 242 VAL HG13 H 1 1.17 0.08 . 1 . . . . . 216 VAL MG1 . 53422 2 280 . 1 . 1 242 242 VAL CG1 C 13 23.23 0.08 . 1 . . . . . 216 VAL CG1 . 53422 2 stop_ save_