data_28114 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; AILVproS stereospecific methyl chemical shift assignments of HLA-A*01:01, a human class I major histocompatibility complex heavy chain, bound to NRASQ61K neoepitope and human beta-2 microglobulin ; _BMRB_accession_number 28114 _BMRB_flat_file_name bmr28114.str _Entry_type original _Submission_date 2020-04-16 _Accession_date 2020-04-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew C. . 2 Sgourakis Nikolaos G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 "13C chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-15 original BMRB . stop_ _Original_release_date 2020-04-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; AILVproS stereospecific methyl chemical shift assignments of HLA-A*01:01, a human class I major histocompatibility complex heavy chain, bound to NRASQ61K neoepitope and human beta-2 microglobulin ; _Citation_status na _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew C. . 2 Sgourakis Nikolaos G. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NRASQ61K/HLA-A*01:01/hb2m _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HLA-A*01:01 $HLA-A-01-01 hb2m $beta-2_microglobulin NRASQ61K $NRASQ61K stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'major histocompatibility complex' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HLA-A-01-01 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HLA-A-01-01 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'immune system' 'major histocompatibility complex heavy chain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 280 _Mol_residue_sequence ; GSHSMRYFFTSVSRPGRGEP RFIAVGYVDDTQFVRFDSDA ASQKMEPRAPWIEQEGPEYW DQETRNMKAHSQTDRANLGT LRGYYNQSEDGSHTIQIMYG CDVGPDGRFLRGYRQDAYDG KDYIALNEDLRSWTAADMAA QITKRKWEAVHAAEQRRVYL EGRCVDGLRRYLENGKETLQ RTDPPKTHMTHHPISDHEAT LRCWALGFYPAEITLTWQRD GEDQTQDTELVETRPAGDGT FQKWAAVVVPSGEEQRYTCH VQHEGLPKPLTLRWELSSQP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 SER 5 MET 6 ARG 7 TYR 8 PHE 9 PHE 10 THR 11 SER 12 VAL 13 SER 14 ARG 15 PRO 16 GLY 17 ARG 18 GLY 19 GLU 20 PRO 21 ARG 22 PHE 23 ILE 24 ALA 25 VAL 26 GLY 27 TYR 28 VAL 29 ASP 30 ASP 31 THR 32 GLN 33 PHE 34 VAL 35 ARG 36 PHE 37 ASP 38 SER 39 ASP 40 ALA 41 ALA 42 SER 43 GLN 44 LYS 45 MET 46 GLU 47 PRO 48 ARG 49 ALA 50 PRO 51 TRP 52 ILE 53 GLU 54 GLN 55 GLU 56 GLY 57 PRO 58 GLU 59 TYR 60 TRP 61 ASP 62 GLN 63 GLU 64 THR 65 ARG 66 ASN 67 MET 68 LYS 69 ALA 70 HIS 71 SER 72 GLN 73 THR 74 ASP 75 ARG 76 ALA 77 ASN 78 LEU 79 GLY 80 THR 81 LEU 82 ARG 83 GLY 84 TYR 85 TYR 86 ASN 87 GLN 88 SER 89 GLU 90 ASP 91 GLY 92 SER 93 HIS 94 THR 95 ILE 96 GLN 97 ILE 98 MET 99 TYR 100 GLY 101 CYS 102 ASP 103 VAL 104 GLY 105 PRO 106 ASP 107 GLY 108 ARG 109 PHE 110 LEU 111 ARG 112 GLY 113 TYR 114 ARG 115 GLN 116 ASP 117 ALA 118 TYR 119 ASP 120 GLY 121 LYS 122 ASP 123 TYR 124 ILE 125 ALA 126 LEU 127 ASN 128 GLU 129 ASP 130 LEU 131 ARG 132 SER 133 TRP 134 THR 135 ALA 136 ALA 137 ASP 138 MET 139 ALA 140 ALA 141 GLN 142 ILE 143 THR 144 LYS 145 ARG 146 LYS 147 TRP 148 GLU 149 ALA 150 VAL 151 HIS 152 ALA 153 ALA 154 GLU 155 GLN 156 ARG 157 ARG 158 VAL 159 TYR 160 LEU 161 GLU 162 GLY 163 ARG 164 CYS 165 VAL 166 ASP 167 GLY 168 LEU 169 ARG 170 ARG 171 TYR 172 LEU 173 GLU 174 ASN 175 GLY 176 LYS 177 GLU 178 THR 179 LEU 180 GLN 181 ARG 182 THR 183 ASP 184 PRO 185 PRO 186 LYS 187 THR 188 HIS 189 MET 190 THR 191 HIS 192 HIS 193 PRO 194 ILE 195 SER 196 ASP 197 HIS 198 GLU 199 ALA 200 THR 201 LEU 202 ARG 203 CYS 204 TRP 205 ALA 206 LEU 207 GLY 208 PHE 209 TYR 210 PRO 211 ALA 212 GLU 213 ILE 214 THR 215 LEU 216 THR 217 TRP 218 GLN 219 ARG 220 ASP 221 GLY 222 GLU 223 ASP 224 GLN 225 THR 226 GLN 227 ASP 228 THR 229 GLU 230 LEU 231 VAL 232 GLU 233 THR 234 ARG 235 PRO 236 ALA 237 GLY 238 ASP 239 GLY 240 THR 241 PHE 242 GLN 243 LYS 244 TRP 245 ALA 246 ALA 247 VAL 248 VAL 249 VAL 250 PRO 251 SER 252 GLY 253 GLU 254 GLU 255 GLN 256 ARG 257 TYR 258 THR 259 CYS 260 HIS 261 VAL 262 GLN 263 HIS 264 GLU 265 GLY 266 LEU 267 PRO 268 LYS 269 PRO 270 LEU 271 THR 272 LEU 273 ARG 274 TRP 275 GLU 276 LEU 277 SER 278 SER 279 GLN 280 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_beta-2_microglobulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-2_microglobulin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'immune system' 'major histocompatibility complex light chain' stop_ _Details . _Residue_count 100 _Mol_residue_sequence ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 GLN 4 ARG 5 THR 6 PRO 7 LYS 8 ILE 9 GLN 10 VAL 11 TYR 12 SER 13 ARG 14 HIS 15 PRO 16 ALA 17 GLU 18 ASN 19 GLY 20 LYS 21 SER 22 ASN 23 PHE 24 LEU 25 ASN 26 CYS 27 TYR 28 VAL 29 SER 30 GLY 31 PHE 32 HIS 33 PRO 34 SER 35 ASP 36 ILE 37 GLU 38 VAL 39 ASP 40 LEU 41 LEU 42 LYS 43 ASN 44 GLY 45 GLU 46 ARG 47 ILE 48 GLU 49 LYS 50 VAL 51 GLU 52 HIS 53 SER 54 ASP 55 LEU 56 SER 57 PHE 58 SER 59 LYS 60 ASP 61 TRP 62 SER 63 PHE 64 TYR 65 LEU 66 LEU 67 TYR 68 TYR 69 THR 70 GLU 71 PHE 72 THR 73 PRO 74 THR 75 GLU 76 LYS 77 ASP 78 GLU 79 TYR 80 ALA 81 CYS 82 ARG 83 VAL 84 ASN 85 HIS 86 VAL 87 THR 88 LEU 89 SER 90 GLN 91 PRO 92 LYS 93 ILE 94 VAL 95 LYS 96 TRP 97 ASP 98 ARG 99 ASP 100 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_NRASQ61K _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NRASQ61K _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'NRASQ61K peptide' 'major histocompatibility complex neoepitope' stop_ _Details . _Residue_count 10 _Mol_residue_sequence ; ILDTAGKEEY ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 LEU 3 ASP 4 THR 5 ALA 6 GLY 7 LYS 8 GLU 9 GLU 10 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HLA-A-01-01 Human 9606 Eukaryota Metazoa Homo sapiens $beta-2_microglobulin Human 9606 Eukaryota Metazoa Homo sapiens $NRASQ61K Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HLA-A-01-01 'recombinant technology' . . . . . $beta-2_microglobulin 'recombinant technology' . . . . . $NRASQ61K 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HLA-A-01-01 500 uM '[U-15N] AILV methyl' $beta-2_microglobulin 500 uM 'natural abundance' $NRASQ61K 500 uM 'natural abundance' NaCl 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HLA-A-01-01 500 uM '[U-15N] ILVproS' $beta-2_microglobulin 500 uM 'natural abundance' $NRASQ61K 500 uM 'natural abundance' NaCl 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; Buffer: 50 mM NaCl 20 mM sodium phosphate pH 7.2 ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0 internal indirect . . . 0.25 water H 1 protons ppm 0 internal direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HLA-A*01:01 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 12 12 VAL HG1 H 0.881 . . 2 12 12 VAL HG2 H 0.864 . . 3 12 12 VAL CG1 C 20.728 . . 4 12 12 VAL CG2 C 21.169 . . 5 23 23 ILE HD1 H 0.880 . . 6 23 23 ILE CD1 C 14.415 . . 7 24 24 ALA HB H 1.140 . . 8 24 24 ALA CB C 25.050 . . 9 25 25 VAL HG1 H 0.998 . . 10 25 25 VAL HG2 H 1.250 . . 11 25 25 VAL CG1 C 23.703 . . 12 25 25 VAL CG2 C 21.059 . . 13 28 28 VAL HG1 H 0.880 . . 14 28 28 VAL HG2 H 0.822 . . 15 28 28 VAL CG1 C 21.823 . . 16 28 28 VAL CG2 C 22.119 . . 17 34 34 VAL HG1 H 0.880 . . 18 34 34 VAL HG2 H 0.576 . . 19 34 34 VAL CG1 C 22.376 . . 20 34 34 VAL CG2 C 18.488 . . 21 40 40 ALA HB H 1.592 . . 22 40 40 ALA CB C 19.138 . . 23 41 41 ALA HB H 1.420 . . 24 41 41 ALA CB C 18.922 . . 25 49 49 ALA HB H 1.418 . . 26 49 49 ALA CB C 19.284 . . 27 52 52 ILE HD1 H 0.681 . . 28 52 52 ILE CD1 C 15.499 . . 29 69 69 ALA HB H 1.456 . . 30 69 69 ALA CB C 18.183 . . 31 76 76 ALA HB H 1.476 . . 32 76 76 ALA CB C 17.846 . . 33 78 78 LEU HD1 H 0.841 . . 34 78 78 LEU HD2 H 1.059 . . 35 78 78 LEU CD1 C 25.693 . . 36 78 78 LEU CD2 C 23.554 . . 37 81 81 LEU HD1 H -0.109 . . 38 81 81 LEU HD2 H 0.156 . . 39 81 81 LEU CD1 C 25.288 . . 40 81 81 LEU CD2 C 22.799 . . 41 95 95 ILE HD1 H 0.950 . . 42 95 95 ILE CD1 C 15.862 . . 43 97 97 ILE HD1 H 1.047 . . 44 97 97 ILE CD1 C 15.659 . . 45 103 103 VAL HG1 H 0.864 . . 46 103 103 VAL HG2 H 0.869 . . 47 103 103 VAL CG1 C 22.169 . . 48 103 103 VAL CG2 C 18.487 . . 49 110 110 LEU HD1 H 0.742 . . 50 110 110 LEU HD2 H 0.768 . . 51 110 110 LEU CD1 C 24.954 . . 52 110 110 LEU CD2 C 23.442 . . 53 117 117 ALA HB H -0.868 . . 54 117 117 ALA CB C 20.077 . . 55 124 124 ILE HD1 H 0.023 . . 56 124 124 ILE CD1 C 13.669 . . 57 125 125 ALA HB H 1.794 . . 58 125 125 ALA CB C 23.364 . . 59 126 126 LEU HD1 H -0.382 . . 60 126 126 LEU HD2 H 0.511 . . 61 126 126 LEU CD1 C 19.702 . . 62 126 126 LEU CD2 C 28.182 . . 63 130 130 LEU HD1 H 1.005 . . 64 130 130 LEU HD2 H 0.814 . . 65 130 130 LEU CD1 C 26.925 . . 66 130 130 LEU CD2 C 22.540 . . 67 135 135 ALA HB H 1.110 . . 68 135 135 ALA CB C 20.537 . . 69 136 136 ALA HB H 1.333 . . 70 136 136 ALA CB C 20.717 . . 71 139 139 ALA HB H 1.064 . . 72 139 139 ALA CB C 17.429 . . 73 140 140 ALA HB H 0.534 . . 74 140 140 ALA CB C 19.630 . . 75 142 142 ILE HD1 H 0.156 . . 76 142 142 ILE CD1 C 12.015 . . 77 149 149 ALA HB H 1.637 . . 78 149 149 ALA CB C 18.221 . . 79 150 150 VAL HG1 H 1.044 . . 80 150 150 VAL HG2 H 1.080 . . 81 150 150 VAL CG1 C 20.462 . . 82 150 150 VAL CG2 C 18.521 . . 83 152 152 ALA HB H 1.272 . . 84 152 152 ALA CB C 19.353 . . 85 153 153 ALA HB H 1.090 . . 86 153 153 ALA CB C 16.436 . . 87 158 158 VAL HG1 H 0.984 . . 88 158 158 VAL HG2 H 1.088 . . 89 158 158 VAL CG1 C 20.877 . . 90 158 158 VAL CG2 C 22.683 . . 91 160 160 LEU HD1 H 0.776 . . 92 160 160 LEU HD2 H 1.342 . . 93 160 160 LEU CD1 C 26.962 . . 94 160 160 LEU CD2 C 23.394 . . 95 165 165 VAL HG1 H 1.014 . . 96 165 165 VAL HG2 H 1.246 . . 97 165 165 VAL CG1 C 22.249 . . 98 165 165 VAL CG2 C 23.634 . . 99 168 168 LEU HD1 H 1.003 . . 100 168 168 LEU HD2 H 1.012 . . 101 168 168 LEU CD1 C 23.849 . . 102 168 168 LEU CD2 C 28.120 . . 103 172 172 LEU HD1 H 0.414 . . 104 172 172 LEU HD2 H -0.108 . . 105 172 172 LEU CD1 C 25.406 . . 106 172 172 LEU CD2 C 21.409 . . 107 179 179 LEU HD1 H -0.126 . . 108 179 179 LEU HD2 H 0.855 . . 109 179 179 LEU CD1 C 24.431 . . 110 179 179 LEU CD2 C 21.418 . . 111 194 194 ILE HD1 H 0.676 . . 112 194 194 ILE CD1 C 14.270 . . 113 199 199 ALA HB H 0.719 . . 114 199 199 ALA CB C 22.636 . . 115 201 201 LEU HD1 H 0.653 . . 116 201 201 LEU HD2 H 0.568 . . 117 201 201 LEU CD1 C 25.936 . . 118 201 201 LEU CD2 C 24.231 . . 119 205 205 ALA HB H 1.152 . . 120 205 205 ALA CB C 22.581 . . 121 206 206 LEU HD1 H 1.047 . . 122 206 206 LEU HD2 H 1.262 . . 123 206 206 LEU CD1 C 25.673 . . 124 206 206 LEU CD2 C 24.085 . . 125 211 211 ALA HB H 0.040 . . 126 211 211 ALA CB C 17.274 . . 127 213 213 ILE HD1 H -0.587 . . 128 213 213 ILE CD1 C 12.932 . . 129 215 215 LEU HD1 H 0.651 . . 130 215 215 LEU HD2 H 0.667 . . 131 215 215 LEU CD1 C 25.430 . . 132 215 215 LEU CD2 C 25.978 . . 133 230 230 LEU HD1 H 1.014 . . 134 230 230 LEU HD2 H 1.018 . . 135 230 230 LEU CD1 C 25.103 . . 136 230 230 LEU CD2 C 25.775 . . 137 231 231 VAL HG1 H -0.320 . . 138 231 231 VAL HG2 H -0.066 . . 139 231 231 VAL CG1 C 20.991 . . 140 231 231 VAL CG2 C 17.114 . . 141 236 236 ALA HB H 1.347 . . 142 236 236 ALA CB C 19.961 . . 143 245 245 ALA HB H 1.454 . . 144 245 245 ALA CB C 23.916 . . 145 246 246 ALA HB H 1.400 . . 146 246 246 ALA CB C 24.608 . . 147 247 247 VAL HG1 H -0.287 . . 148 247 247 VAL HG2 H -0.062 . . 149 247 247 VAL CG1 C 19.484 . . 150 247 247 VAL CG2 C 19.168 . . 151 248 248 VAL HG1 H 0.580 . . 152 248 248 VAL HG2 H 0.768 . . 153 248 248 VAL CG1 C 21.399 . . 154 248 248 VAL CG2 C 21.141 . . 155 249 249 VAL HG1 H -0.315 . . 156 249 249 VAL HG2 H 0.256 . . 157 249 249 VAL CG1 C 20.742 . . 158 249 249 VAL CG2 C 18.513 . . 159 261 261 VAL HG1 H 0.589 . . 160 261 261 VAL HG2 H 0.660 . . 161 261 261 VAL CG1 C 20.972 . . 162 261 261 VAL CG2 C 19.945 . . 163 266 266 LEU HD1 H 0.942 . . 164 266 266 LEU HD2 H 1.071 . . 165 266 266 LEU CD1 C 26.262 . . 166 266 266 LEU CD2 C 23.368 . . 167 270 270 LEU HD1 H 0.944 . . 168 270 270 LEU HD2 H 0.937 . . 169 270 270 LEU CD1 C 25.807 . . 170 270 270 LEU CD2 C 23.640 . . 171 272 272 LEU HD1 H 0.777 . . 172 272 272 LEU HD2 H 0.851 . . 173 272 272 LEU CD1 C 24.868 . . 174 272 272 LEU CD2 C 25.142 . . 175 276 276 LEU HD1 H 0.874 . . 176 276 276 LEU HD2 H 0.821 . . 177 276 276 LEU CD1 C 24.594 . . 178 276 276 LEU CD2 C 23.747 . . stop_ save_