data_27632 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone amide and AILV methyl chemical shift assignments for HLA-A*01:01, a human class I major histocompatibility molecule heavy chain ; _BMRB_accession_number 27632 _BMRB_flat_file_name bmr27632.str _Entry_type original _Submission_date 2018-09-26 _Accession_date 2018-09-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone amide and AILV methyl chemical shift assignments for HLA-A*01:01, a human class I major histocompatibility molecule heavy chain ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew . . 2 Sgourakis Nik . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 367 "13C chemical shifts" 786 "15N chemical shifts" 247 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-28 update BMRB 'update entry citation' 2019-08-22 update author 'update entry title and assignment' 2018-11-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27631 'TAX/HLA-A*02:01/human beta2m' 27682 NIH:H-2Ld:hb2m stop_ _Original_release_date 2018-09-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular determinants of chaperone interactions on MHC-I for folding and antigen repertoire selection ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31796585 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew C. . 2 Devlin Christine A. . 3 Overall Sarah A. . 4 Park Jihye . . 5 Toor Jugmohit S. . 6 Moschidi Danai . . 7 Flores-Solis David . . 8 Choi Hannah . . 9 Tripathi Sarvind . . 10 Procko Erik . . 11 Sgourakis Nikolaos G. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 116 _Journal_issue 51 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25602 _Page_last 25613 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NRASQ61K/HLA-A*01:01/human beta2m' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Heavy chain' $HLA-A-01-01 Peptide $NRAS_Q61K_peptide 'Light chain' $human_beta2m stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _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' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 280 _Mol_residue_sequence ; GSHSMRYFFTSVSRPGRGEP RFIAVGYVDDTQFVRFDSDA ASQKMEPRAPWIEQEGPEYW DQETRNMKAHSQTDRANLGT LRGYYNQSEDGSHTIQIMYG CDVGPDGRFLRGYRQDAYDG KDYIALNEDLRSWTAADMAA QITKRKWEAVHAAEQRRVYL EGRCVNGLRRYLENGKETLQ RTDPPKTHMTHHHISDHEAT 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 ASN 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 HIS 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_NRAS_Q61K_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NRAS_Q61K_peptide _Molecular_mass . _Mol_thiol_state 'not present' _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_ save_human_beta2m _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_beta2m _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _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_ #################### # 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 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' . Escherichia coli . pET 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-100% 13C; U-100% 15N]' $NRAS_Q61K_peptide 500 uM 'natural abundance' $human_beta2m 500 uM '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 '13C AILV methyl [U-15N]' $NRAS_Q61K_peptide 500 uM 'natural abundance' $human_beta2m 500 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 '3D HNCA' '3D HNCACB' '3D HNCO' '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 'Heavy chain' _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 1 1 GLY C C 173.218 . . 2 1 1 GLY CA C 44.755 . . 3 2 2 SER H H 7.367 . . 4 2 2 SER C C 173.444 . . 5 2 2 SER CA C 57.326 . . 6 2 2 SER CB C 63.867 . . 7 2 2 SER N N 113.511 . . 8 3 3 HIS H H 8.617 . . 9 3 3 HIS C C 173.400 . . 10 3 3 HIS CA C 54.406 . . 11 3 3 HIS CB C 34.055 . . 12 3 3 HIS N N 116.932 . . 13 4 4 SER H H 9.213 . . 14 4 4 SER C C 172.866 . . 15 4 4 SER CA C 56.882 . . 16 4 4 SER CB C 66.966 . . 17 4 4 SER N N 115.769 . . 18 5 5 MET H H 9.279 . . 19 5 5 MET C C 175.610 . . 20 5 5 MET CA C 54.430 . . 21 5 5 MET CB C 37.205 . . 22 5 5 MET N N 124.268 . . 23 6 6 ARG H H 9.080 . . 24 6 6 ARG C C 173.904 . . 25 6 6 ARG CA C 53.422 . . 26 6 6 ARG CB C 35.722 . . 27 6 6 ARG N N 125.548 . . 28 7 7 TYR H H 9.325 . . 29 7 7 TYR C C 174.963 . . 30 7 7 TYR CA C 59.967 . . 31 7 7 TYR CB C 43.505 . . 32 7 7 TYR N N 120.970 . . 33 8 8 PHE H H 9.950 . . 34 8 8 PHE C C 175.603 . . 35 8 8 PHE CA C 53.401 . . 36 8 8 PHE CB C 35.314 . . 37 8 8 PHE N N 128.434 . . 38 9 9 PHE H H 8.487 . . 39 9 9 PHE C C 175.790 . . 40 9 9 PHE CA C 56.209 . . 41 9 9 PHE CB C 40.828 . . 42 9 9 PHE N N 118.989 . . 43 10 10 THR H H 9.226 . . 44 10 10 THR C C 174.130 . . 45 10 10 THR CA C 63.336 . . 46 10 10 THR CB C 70.308 . . 47 10 10 THR N N 119.674 . . 48 11 11 SER H H 9.627 . . 49 11 11 SER C C 173.097 . . 50 11 11 SER CA C 56.843 . . 51 11 11 SER CB C 64.341 . . 52 11 11 SER N N 125.106 . . 53 12 12 VAL H H 8.939 . . 54 12 12 VAL HG1 H 0.881 . . 55 12 12 VAL HG2 H 0.864 . . 56 12 12 VAL C C 176.525 . . 57 12 12 VAL CA C 59.473 . . 58 12 12 VAL CB C 35.080 . . 59 12 12 VAL CG1 C 20.728 . . 60 12 12 VAL CG2 C 21.169 . . 61 12 12 VAL N N 124.514 . . 62 13 13 SER H H 9.311 . . 63 13 13 SER C C 173.570 . . 64 13 13 SER CA C 56.889 . . 65 13 13 SER CB C 64.341 . . 66 13 13 SER N N 121.020 . . 67 14 14 ARG H H 9.137 . . 68 14 14 ARG CA C 52.816 . . 69 14 14 ARG CB C 30.601 . . 70 14 14 ARG N N 121.377 . . 71 15 15 PRO C C 178.587 . . 72 16 16 GLY H H 8.742 . . 73 16 16 GLY C C 174.675 . . 74 16 16 GLY CA C 45.398 . . 75 16 16 GLY N N 111.636 . . 76 17 17 ARG H H 8.195 . . 77 17 17 ARG C C 176.203 . . 78 17 17 ARG CA C 55.095 . . 79 17 17 ARG CB C 30.140 . . 80 17 17 ARG N N 120.009 . . 81 18 18 GLY H H 7.959 . . 82 18 18 GLY C C 173.647 . . 83 18 18 GLY CA C 44.775 . . 84 18 18 GLY N N 107.687 . . 85 19 19 GLU H H 8.167 . . 86 19 19 GLU CA C 54.047 . . 87 19 19 GLU CB C 29.099 . . 88 19 19 GLU N N 122.228 . . 89 20 20 PRO C C 174.254 . . 90 20 20 PRO CA C 62.543 . . 91 20 20 PRO CB C 30.798 . . 92 21 21 ARG H H 8.434 . . 93 21 21 ARG C C 174.126 . . 94 21 21 ARG CA C 54.571 . . 95 21 21 ARG CB C 31.734 . . 96 21 21 ARG N N 122.430 . . 97 22 22 PHE H H 9.032 . . 98 22 22 PHE C C 173.938 . . 99 22 22 PHE CA C 56.395 . . 100 22 22 PHE CB C 40.759 . . 101 22 22 PHE N N 128.082 . . 102 23 23 ILE H H 9.252 . . 103 23 23 ILE HD1 H 0.880 . . 104 23 23 ILE C C 175.649 . . 105 23 23 ILE CA C 59.123 . . 106 23 23 ILE CB C 41.599 . . 107 23 23 ILE CD1 C 14.415 . . 108 23 23 ILE N N 125.065 . . 109 24 24 ALA H H 9.385 . . 110 24 24 ALA HB H 1.140 . . 111 24 24 ALA C C 176.308 . . 112 24 24 ALA CA C 50.855 . . 113 24 24 ALA CB C 24.260 . . 114 24 24 ALA N N 129.604 . . 115 25 25 VAL H H 8.530 . . 116 25 25 VAL HG1 H 1.250 . . 117 25 25 VAL HG2 H 0.998 . . 118 25 25 VAL C C 173.998 . . 119 25 25 VAL CA C 59.427 . . 120 25 25 VAL CB C 35.736 . . 121 25 25 VAL CG1 C 21.059 . . 122 25 25 VAL CG2 C 23.703 . . 123 25 25 VAL N N 113.694 . . 124 26 26 GLY H H 7.289 . . 125 26 26 GLY C C 172.293 . . 126 26 26 GLY CA C 44.304 . . 127 26 26 GLY N N 108.437 . . 128 27 27 TYR H H 9.722 . . 129 27 27 TYR C C 176.654 . . 130 27 27 TYR CA C 57.326 . . 131 27 27 TYR CB C 43.182 . . 132 27 27 TYR N N 125.723 . . 133 28 28 VAL H H 8.999 . . 134 28 28 VAL HG1 H 0.880 . . 135 28 28 VAL HG2 H 0.811 . . 136 28 28 VAL C C 175.977 . . 137 28 28 VAL CA C 61.798 . . 138 28 28 VAL CB C 32.195 . . 139 28 28 VAL CG1 C 21.823 . . 140 28 28 VAL CG2 C 22.108 . . 141 28 28 VAL N N 121.631 . . 142 29 29 ASP H H 9.658 . . 143 29 29 ASP CA C 55.749 . . 144 29 29 ASP CB C 37.333 . . 145 29 29 ASP N N 126.946 . . 146 30 30 ASP C C 176.023 . . 147 31 31 THR H H 9.371 . . 148 31 31 THR C C 172.523 . . 149 31 31 THR CA C 62.862 . . 150 31 31 THR CB C 70.402 . . 151 31 31 THR N N 120.316 . . 152 32 32 GLN H H 9.086 . . 153 32 32 GLN C C 175.772 . . 154 32 32 GLN CA C 55.399 . . 155 32 32 GLN CB C 26.978 . . 156 32 32 GLN N N 132.050 . . 157 33 33 PHE H H 8.986 . . 158 33 33 PHE C C 174.503 . . 159 33 33 PHE CA C 56.463 . . 160 33 33 PHE CB C 43.314 . . 161 33 33 PHE N N 119.770 . . 162 34 34 VAL H H 6.714 . . 163 34 34 VAL HG1 H 0.576 . . 164 34 34 VAL HG2 H 0.880 . . 165 34 34 VAL C C 175.327 . . 166 34 34 VAL CA C 59.518 . . 167 34 34 VAL CB C 37.136 . . 168 34 34 VAL CG1 C 18.488 . . 169 34 34 VAL CG2 C 22.376 . . 170 34 34 VAL N N 116.850 . . 171 35 35 ARG H H 8.736 . . 172 35 35 ARG C C 172.912 . . 173 35 35 ARG CA C 54.001 . . 174 35 35 ARG CB C 33.631 . . 175 35 35 ARG N N 120.135 . . 176 36 36 PHE H H 9.350 . . 177 36 36 PHE C C 173.504 . . 178 36 36 PHE CA C 57.402 . . 179 36 36 PHE CB C 43.523 . . 180 36 36 PHE N N 121.944 . . 181 37 37 ASP H H 7.678 . . 182 37 37 ASP C C 177.220 . . 183 37 37 ASP CA C 52.131 . . 184 37 37 ASP CB C 42.378 . . 185 37 37 ASP N N 126.626 . . 186 38 38 SER H H 9.699 . . 187 38 38 SER C C 175.274 . . 188 38 38 SER CA C 61.348 . . 189 38 38 SER CB C 62.357 . . 190 38 38 SER N N 124.778 . . 191 39 39 ASP H H 8.555 . . 192 39 39 ASP C C 177.189 . . 193 39 39 ASP CA C 54.516 . . 194 39 39 ASP CB C 39.769 . . 195 39 39 ASP N N 122.352 . . 196 40 40 ALA H H 7.643 . . 197 40 40 ALA HB H 1.592 . . 198 40 40 ALA C C 177.586 . . 199 40 40 ALA CA C 51.660 . . 200 40 40 ALA CB C 18.454 . . 201 40 40 ALA N N 124.205 . . 202 41 41 ALA H H 8.324 . . 203 41 41 ALA HB H 1.420 . . 204 41 41 ALA C C 180.110 . . 205 41 41 ALA CA C 53.956 . . 206 41 41 ALA CB C 18.072 . . 207 41 41 ALA N N 121.923 . . 208 42 42 SER H H 8.030 . . 209 42 42 SER C C 175.266 . . 210 42 42 SER CA C 59.669 . . 211 42 42 SER CB C 62.230 . . 212 42 42 SER N N 112.208 . . 213 43 43 GLN H H 8.364 . . 214 43 43 GLN C C 174.855 . . 215 43 43 GLN CA C 55.658 . . 216 43 43 GLN CB C 25.855 . . 217 43 43 GLN N N 116.882 . . 218 44 44 LYS H H 7.619 . . 219 44 44 LYS C C 176.470 . . 220 44 44 LYS CA C 54.031 . . 221 44 44 LYS CB C 35.261 . . 222 44 44 LYS N N 116.070 . . 223 45 45 MET H H 8.249 . . 224 45 45 MET C C 174.978 . . 225 45 45 MET CA C 56.159 . . 226 45 45 MET CB C 32.577 . . 227 45 45 MET N N 121.444 . . 228 46 46 GLU H H 9.167 . . 229 46 46 GLU CA C 52.694 . . 230 46 46 GLU CB C 31.918 . . 231 46 46 GLU N N 123.016 . . 232 47 47 PRO C C 177.784 . . 233 47 47 PRO CA C 61.971 . . 234 47 47 PRO CB C 31.141 . . 235 48 48 ARG H H 7.948 . . 236 48 48 ARG C C 173.321 . . 237 48 48 ARG CA C 52.644 . . 238 48 48 ARG CB C 32.986 . . 239 48 48 ARG N N 118.206 . . 240 49 49 ALA H H 6.866 . . 241 49 49 ALA HB H 1.418 . . 242 49 49 ALA CA C 49.107 . . 243 49 49 ALA CB C 19.122 . . 244 49 49 ALA N N 119.728 . . 245 52 52 ILE HD1 H 0.681 . . 246 52 52 ILE CD1 C 15.499 . . 247 54 54 GLN C C 177.124 . . 248 55 55 GLU H H 7.585 . . 249 55 55 GLU C C 177.917 . . 250 55 55 GLU CA C 56.387 . . 251 55 55 GLU CB C 28.902 . . 252 55 55 GLU N N 120.818 . . 253 56 56 GLY H H 8.732 . . 254 56 56 GLY CA C 44.522 . . 255 56 56 GLY N N 108.948 . . 256 57 57 PRO C C 178.863 . . 257 57 57 PRO CA C 65.176 . . 258 57 57 PRO CB C 31.243 . . 259 58 58 GLU H H 9.118 . . 260 58 58 GLU C C 179.356 . . 261 58 58 GLU CA C 59.306 . . 262 58 58 GLU CB C 27.387 . . 263 58 58 GLU N N 117.863 . . 264 59 59 TYR H H 7.740 . . 265 59 59 TYR C C 176.737 . . 266 59 59 TYR CA C 60.825 . . 267 59 59 TYR CB C 37.597 . . 268 59 59 TYR N N 123.043 . . 269 60 60 TRP H H 7.069 . . 270 60 60 TRP C C 179.538 . . 271 60 60 TRP CA C 59.123 . . 272 60 60 TRP CB C 28.375 . . 273 60 60 TRP N N 120.230 . . 274 61 61 ASP H H 8.755 . . 275 61 61 ASP C C 178.150 . . 276 61 61 ASP CA C 57.162 . . 277 61 61 ASP CB C 40.613 . . 278 61 61 ASP N N 121.730 . . 279 62 62 GLN H H 7.745 . . 280 62 62 GLN C C 177.988 . . 281 62 62 GLN CA C 58.622 . . 282 62 62 GLN CB C 28.822 . . 283 62 62 GLN N N 121.275 . . 284 63 63 GLU H H 8.590 . . 285 63 63 GLU CA C 58.318 . . 286 63 63 GLU CB C 28.954 . . 287 63 63 GLU N N 118.174 . . 288 66 66 ASN C C 178.432 . . 289 67 67 MET H H 8.575 . . 290 67 67 MET C C 178.256 . . 291 67 67 MET CA C 56.752 . . 292 67 67 MET CB C 31.323 . . 293 67 67 MET N N 126.191 . . 294 68 68 LYS H H 8.325 . . 295 68 68 LYS C C 179.926 . . 296 68 68 LYS CA C 59.078 . . 297 68 68 LYS CB C 30.732 . . 298 68 68 LYS N N 120.284 . . 299 69 69 ALA H H 7.883 . . 300 69 69 ALA HB H 1.456 . . 301 69 69 ALA C C 180.237 . . 302 69 69 ALA CA C 54.670 . . 303 69 69 ALA CB C 17.426 . . 304 69 69 ALA N N 122.654 . . 305 70 70 HIS H H 7.820 . . 306 70 70 HIS CA C 59.078 . . 307 70 70 HIS CB C 26.780 . . 308 70 70 HIS N N 118.958 . . 309 72 72 GLN C C 179.060 . . 310 73 73 THR H H 7.424 . . 311 73 73 THR C C 176.207 . . 312 73 73 THR CA C 65.552 . . 313 73 73 THR CB C 67.094 . . 314 73 73 THR N N 120.260 . . 315 74 74 ASP H H 7.918 . . 316 74 74 ASP C C 178.062 . . 317 74 74 ASP CA C 57.634 . . 318 74 74 ASP CB C 39.491 . . 319 74 74 ASP N N 123.398 . . 320 75 75 ARG H H 8.261 . . 321 75 75 ARG C C 179.043 . . 322 75 75 ARG CA C 59.777 . . 323 75 75 ARG CB C 29.695 . . 324 75 75 ARG N N 119.551 . . 325 76 76 ALA H H 7.355 . . 326 76 76 ALA HB H 1.476 . . 327 76 76 ALA C C 180.645 . . 328 76 76 ALA CA C 54.366 . . 329 76 76 ALA CB C 17.097 . . 330 76 76 ALA N N 122.410 . . 331 77 77 ASN H H 8.885 . . 332 77 77 ASN C C 177.665 . . 333 77 77 ASN CA C 54.715 . . 334 77 77 ASN CB C 36.609 . . 335 77 77 ASN N N 120.273 . . 336 78 78 LEU H H 8.454 . . 337 78 78 LEU HD1 H 1.059 . . 338 78 78 LEU HD2 H 0.841 . . 339 78 78 LEU C C 180.470 . . 340 78 78 LEU CA C 58.333 . . 341 78 78 LEU CB C 41.138 . . 342 78 78 LEU CD1 C 23.554 . . 343 78 78 LEU CD2 C 25.693 . . 344 78 78 LEU N N 122.915 . . 345 79 79 GLY H H 7.131 . . 346 79 79 GLY C C 176.548 . . 347 79 79 GLY CA C 46.721 . . 348 79 79 GLY N N 107.260 . . 349 80 80 THR H H 8.276 . . 350 80 80 THR C C 177.023 . . 351 80 80 THR CA C 65.294 . . 352 80 80 THR CB C 67.490 . . 353 80 80 THR N N 122.763 . . 354 81 81 LEU H H 8.337 . . 355 81 81 LEU HD1 H 0.156 . . 356 81 81 LEU HD2 H -0.109 . . 357 81 81 LEU C C 178.214 . . 358 81 81 LEU CA C 57.542 . . 359 81 81 LEU CB C 39.491 . . 360 81 81 LEU CD1 C 22.799 . . 361 81 81 LEU CD2 C 25.288 . . 362 81 81 LEU N N 120.750 . . 363 82 82 ARG H H 7.077 . . 364 82 82 ARG C C 179.530 . . 365 82 82 ARG CA C 59.150 . . 366 82 82 ARG CB C 28.163 . . 367 82 82 ARG N N 117.869 . . 368 83 83 GLY H H 7.201 . . 369 83 83 GLY C C 177.464 . . 370 83 83 GLY CA C 46.379 . . 371 83 83 GLY N N 104.112 . . 372 84 84 TYR H H 8.178 . . 373 84 84 TYR C C 178.871 . . 374 84 84 TYR CA C 56.707 . . 375 84 84 TYR CB C 35.871 . . 376 84 84 TYR N N 122.955 . . 377 85 85 TYR H H 7.917 . . 378 85 85 TYR C C 174.686 . . 379 85 85 TYR CA C 58.759 . . 380 85 85 TYR CB C 36.889 . . 381 85 85 TYR N N 113.559 . . 382 86 86 ASN H H 7.825 . . 383 86 86 ASN C C 174.840 . . 384 86 86 ASN CA C 54.153 . . 385 86 86 ASN CB C 36.579 . . 386 86 86 ASN N N 120.120 . . 387 87 87 GLN H H 8.704 . . 388 87 87 GLN CA C 54.168 . . 389 87 87 GLN CB C 28.968 . . 390 87 87 GLN N N 117.373 . . 391 89 89 GLU C C 176.010 . . 392 90 90 ASP H H 8.143 . . 393 90 90 ASP C C 176.049 . . 394 90 90 ASP CA C 54.335 . . 395 90 90 ASP CB C 40.531 . . 396 90 90 ASP N N 116.857 . . 397 91 91 GLY H H 7.325 . . 398 91 91 GLY C C 172.229 . . 399 91 91 GLY CA C 43.755 . . 400 91 91 GLY N N 107.286 . . 401 92 92 SER H H 7.956 . . 402 92 92 SER C C 174.430 . . 403 92 92 SER CA C 56.739 . . 404 92 92 SER CB C 63.311 . . 405 92 92 SER N N 115.218 . . 406 93 93 HIS H H 8.397 . . 407 93 93 HIS C C 172.969 . . 408 93 93 HIS CA C 54.622 . . 409 93 93 HIS CB C 32.897 . . 410 93 93 HIS N N 124.799 . . 411 94 94 THR H H 8.257 . . 412 94 94 THR C C 174.832 . . 413 94 94 THR CA C 61.464 . . 414 94 94 THR CB C 71.455 . . 415 94 94 THR N N 113.797 . . 416 95 95 ILE H H 9.821 . . 417 95 95 ILE HD1 H 0.950 . . 418 95 95 ILE C C 175.671 . . 419 95 95 ILE CA C 60.841 . . 420 95 95 ILE CB C 41.140 . . 421 95 95 ILE CD1 C 15.862 . . 422 95 95 ILE N N 129.650 . . 423 96 96 GLN H H 8.666 . . 424 96 96 GLN C C 173.852 . . 425 96 96 GLN CA C 53.454 . . 426 96 96 GLN CB C 35.722 . . 427 96 96 GLN N N 126.669 . . 428 97 97 ILE H H 8.782 . . 429 97 97 ILE HD1 H 1.047 . . 430 97 97 ILE CA C 57.314 . . 431 97 97 ILE CB C 41.980 . . 432 97 97 ILE CD1 C 15.659 . . 433 97 97 ILE N N 119.868 . . 434 99 99 TYR C C 173.989 . . 435 100 100 GLY H H 8.631 . . 436 100 100 GLY C C 170.097 . . 437 100 100 GLY CA C 45.373 . . 438 100 100 GLY N N 103.954 . . 439 101 101 CYS H H 8.461 . . 440 101 101 CYS C C 171.184 . . 441 101 101 CYS CA C 53.328 . . 442 101 101 CYS CB C 49.309 . . 443 101 101 CYS N N 110.519 . . 444 102 102 ASP H H 8.595 . . 445 102 102 ASP C C 176.355 . . 446 102 102 ASP CA C 51.767 . . 447 102 102 ASP CB C 42.999 . . 448 102 102 ASP N N 118.597 . . 449 103 103 VAL H H 8.946 . . 450 103 103 VAL HG1 H 0.869 . . 451 103 103 VAL HG2 H 0.854 . . 452 103 103 VAL C C 175.622 . . 453 103 103 VAL CA C 58.029 . . 454 103 103 VAL CB C 34.962 . . 455 103 103 VAL CG1 C 18.487 . . 456 103 103 VAL CG2 C 22.160 . . 457 103 103 VAL N N 114.275 . . 458 104 104 GLY H H 8.383 . . 459 104 104 GLY CA C 43.833 . . 460 104 104 GLY N N 107.098 . . 461 105 105 PRO C C 176.618 . . 462 106 106 ASP H H 7.870 . . 463 106 106 ASP C C 177.068 . . 464 106 106 ASP CA C 52.223 . . 465 106 106 ASP CB C 39.441 . . 466 106 106 ASP N N 115.157 . . 467 107 107 GLY H H 8.284 . . 468 107 107 GLY C C 173.537 . . 469 107 107 GLY CA C 44.988 . . 470 107 107 GLY N N 108.784 . . 471 108 108 ARG H H 7.499 . . 472 108 108 ARG C C 176.014 . . 473 108 108 ARG CA C 55.111 . . 474 108 108 ARG CB C 30.022 . . 475 108 108 ARG N N 118.970 . . 476 109 109 PHE H H 8.878 . . 477 109 109 PHE C C 174.685 . . 478 109 109 PHE CA C 59.731 . . 479 109 109 PHE CB C 39.098 . . 480 109 109 PHE N N 122.102 . . 481 110 110 LEU H H 8.358 . . 482 110 110 LEU HD1 H 0.768 . . 483 110 110 LEU HD2 H 0.742 . . 484 110 110 LEU C C 176.038 . . 485 110 110 LEU CA C 54.791 . . 486 110 110 LEU CB C 44.171 . . 487 110 110 LEU CD1 C 23.442 . . 488 110 110 LEU CD2 C 24.954 . . 489 110 110 LEU N N 127.262 . . 490 111 111 ARG H H 6.200 . . 491 111 111 ARG C C 173.181 . . 492 111 111 ARG CA C 55.171 . . 493 111 111 ARG CB C 32.346 . . 494 111 111 ARG N N 113.461 . . 495 112 112 GLY H H 8.223 . . 496 112 112 GLY C C 170.360 . . 497 112 112 GLY CA C 43.863 . . 498 112 112 GLY N N 107.672 . . 499 113 113 TYR H H 8.356 . . 500 113 113 TYR C C 175.187 . . 501 113 113 TYR CA C 55.855 . . 502 113 113 TYR CB C 41.093 . . 503 113 113 TYR N N 117.410 . . 504 114 114 ARG H H 9.069 . . 505 114 114 ARG C C 173.321 . . 506 114 114 ARG CA C 56.570 . . 507 114 114 ARG CB C 30.700 . . 508 114 114 ARG N N 119.960 . . 509 115 115 GLN H H 9.944 . . 510 115 115 GLN C C 173.590 . . 511 115 115 GLN CA C 55.931 . . 512 115 115 GLN CB C 32.544 . . 513 115 115 GLN N N 126.952 . . 514 116 116 ASP H H 9.269 . . 515 116 116 ASP C C 175.678 . . 516 116 116 ASP CA C 53.150 . . 517 116 116 ASP CB C 39.691 . . 518 116 116 ASP N N 120.883 . . 519 117 117 ALA H H 9.553 . . 520 117 117 ALA HB H -0.868 . . 521 117 117 ALA C C 175.487 . . 522 117 117 ALA CA C 50.794 . . 523 117 117 ALA CB C 19.317 . . 524 117 117 ALA N N 127.639 . . 525 118 118 TYR H H 8.180 . . 526 118 118 TYR C C 175.580 . . 527 118 118 TYR CA C 54.168 . . 528 118 118 TYR CB C 40.051 . . 529 118 118 TYR N N 119.053 . . 530 119 119 ASP H H 9.650 . . 531 119 119 ASP C C 174.900 . . 532 119 119 ASP CA C 54.199 . . 533 119 119 ASP CB C 37.970 . . 534 119 119 ASP N N 128.857 . . 535 120 120 GLY H H 9.432 . . 536 120 120 GLY C C 171.642 . . 537 120 120 GLY CA C 44.133 . . 538 120 120 GLY N N 102.558 . . 539 121 121 LYS H H 7.173 . . 540 121 121 LYS C C 173.993 . . 541 121 121 LYS CA C 53.350 . . 542 121 121 LYS CB C 34.207 . . 543 121 121 LYS N N 118.239 . . 544 122 122 ASP H H 8.244 . . 545 122 122 ASP C C 173.950 . . 546 122 122 ASP CA C 56.615 . . 547 122 122 ASP CB C 41.058 . . 548 122 122 ASP N N 120.679 . . 549 123 123 TYR H H 8.901 . . 550 123 123 TYR C C 171.965 . . 551 123 123 TYR CA C 59.959 . . 552 123 123 TYR CB C 40.482 . . 553 123 123 TYR N N 123.834 . . 554 124 124 ILE H H 7.674 . . 555 124 124 ILE HD1 H 0.023 . . 556 124 124 ILE C C 171.602 . . 557 124 124 ILE CB C 41.487 . . 558 124 124 ILE CD1 C 13.669 . . 559 124 124 ILE N N 115.683 . . 560 125 125 ALA H H 8.427 . . 561 125 125 ALA HB H 1.794 . . 562 125 125 ALA C C 175.993 . . 563 125 125 ALA CA C 51.071 . . 564 125 125 ALA CB C 22.590 . . 565 125 125 ALA N N 126.454 . . 566 126 126 LEU H H 9.231 . . 567 126 126 LEU HD1 H -0.382 . . 568 126 126 LEU HD2 H 0.511 . . 569 126 126 LEU C C 176.637 . . 570 126 126 LEU CA C 54.074 . . 571 126 126 LEU CB C 42.569 . . 572 126 126 LEU CD1 C 19.702 . . 573 126 126 LEU CD2 C 28.182 . . 574 126 126 LEU N N 125.961 . . 575 127 127 ASN H H 8.624 . . 576 127 127 ASN C C 176.723 . . 577 127 127 ASN CA C 52.618 . . 578 127 127 ASN CB C 37.301 . . 579 127 127 ASN N N 125.755 . . 580 128 128 GLU H H 8.765 . . 581 128 128 GLU C C 176.276 . . 582 128 128 GLU CA C 58.774 . . 583 128 128 GLU CB C 28.690 . . 584 128 128 GLU N N 120.919 . . 585 129 129 ASP H H 7.525 . . 586 129 129 ASP C C 175.906 . . 587 129 129 ASP CA C 53.667 . . 588 129 129 ASP CB C 39.244 . . 589 129 129 ASP N N 114.995 . . 590 130 130 LEU H H 8.374 . . 591 130 130 LEU HD1 H 0.814 . . 592 130 130 LEU HD2 H 1.005 . . 593 130 130 LEU C C 175.387 . . 594 130 130 LEU CA C 55.567 . . 595 130 130 LEU CB C 38.256 . . 596 130 130 LEU CD1 C 22.540 . . 597 130 130 LEU CD2 C 26.925 . . 598 130 130 LEU N N 114.228 . . 599 131 131 ARG H H 8.183 . . 600 131 131 ARG C C 175.074 . . 601 131 131 ARG CA C 54.761 . . 602 131 131 ARG CB C 32.624 . . 603 131 131 ARG N N 113.357 . . 604 132 132 SER H H 7.676 . . 605 132 132 SER C C 171.272 . . 606 132 132 SER CA C 56.296 . . 607 132 132 SER CB C 65.461 . . 608 132 132 SER N N 114.633 . . 609 133 133 TRP H H 8.562 . . 610 133 133 TRP C C 176.339 . . 611 133 133 TRP CA C 55.293 . . 612 133 133 TRP CB C 32.986 . . 613 133 133 TRP N N 119.289 . . 614 134 134 THR H H 9.741 . . 615 134 134 THR C C 173.919 . . 616 134 134 THR CA C 62.437 . . 617 134 134 THR CB C 70.105 . . 618 134 134 THR N N 118.928 . . 619 135 135 ALA H H 9.181 . . 620 135 135 ALA HB H 1.110 . . 621 135 135 ALA C C 176.729 . . 622 135 135 ALA CA C 49.821 . . 623 135 135 ALA CB C 19.778 . . 624 135 135 ALA N N 132.505 . . 625 136 136 ALA H H 8.274 . . 626 136 136 ALA HB H 1.333 . . 627 136 136 ALA C C 176.883 . . 628 136 136 ALA CA C 53.971 . . 629 136 136 ALA CB C 19.976 . . 630 136 136 ALA N N 124.957 . . 631 137 137 ASP H H 7.200 . . 632 137 137 ASP C C 175.917 . . 633 137 137 ASP CA C 52.329 . . 634 137 137 ASP CB C 41.074 . . 635 137 137 ASP N N 114.792 . . 636 138 138 MET H H 8.009 . . 637 138 138 MET C C 178.383 . . 638 138 138 MET CA C 57.785 . . 639 138 138 MET CB C 31.182 . . 640 138 138 MET N N 115.670 . . 641 139 139 ALA H H 7.717 . . 642 139 139 ALA HB H 1.064 . . 643 139 139 ALA C C 178.120 . . 644 139 139 ALA CA C 54.188 . . 645 139 139 ALA CB C 16.545 . . 646 139 139 ALA N N 125.723 . . 647 140 140 ALA H H 8.098 . . 648 140 140 ALA HB H 0.534 . . 649 140 140 ALA C C 179.787 . . 650 140 140 ALA CA C 53.500 . . 651 140 140 ALA CB C 18.868 . . 652 140 140 ALA N N 118.330 . . 653 141 141 GLN H H 7.436 . . 654 141 141 GLN C C 178.641 . . 655 141 141 GLN CA C 58.079 . . 656 141 141 GLN CB C 26.726 . . 657 141 141 GLN N N 116.485 . . 658 142 142 ILE H H 7.643 . . 659 142 142 ILE HD1 H 0.156 . . 660 142 142 ILE C C 179.460 . . 661 142 142 ILE CA C 64.971 . . 662 142 142 ILE CB C 36.397 . . 663 142 142 ILE CD1 C 12.018 . . 664 142 142 ILE N N 122.631 . . 665 143 143 THR H H 6.570 . . 666 143 143 THR C C 174.132 . . 667 143 143 THR CA C 66.054 . . 668 143 143 THR CB C 67.536 . . 669 143 143 THR N N 117.704 . . 670 144 144 LYS H H 8.473 . . 671 144 144 LYS C C 176.836 . . 672 144 144 LYS CA C 59.807 . . 673 144 144 LYS CB C 32.379 . . 674 144 144 LYS N N 120.941 . . 675 145 145 ARG H H 7.531 . . 676 145 145 ARG C C 180.192 . . 677 145 145 ARG CA C 59.138 . . 678 145 145 ARG CB C 29.020 . . 679 145 145 ARG N N 117.284 . . 680 146 146 LYS H H 7.585 . . 681 146 146 LYS C C 179.138 . . 682 146 146 LYS CA C 59.822 . . 683 146 146 LYS CB C 31.273 . . 684 146 146 LYS N N 121.576 . . 685 147 147 TRP H H 9.160 . . 686 147 147 TRP C C 182.255 . . 687 147 147 TRP CA C 58.044 . . 688 147 147 TRP CB C 27.175 . . 689 147 147 TRP N N 120.744 . . 690 148 148 GLU H H 9.141 . . 691 148 148 GLU C C 179.347 . . 692 148 148 GLU CA C 59.701 . . 693 148 148 GLU CB C 28.408 . . 694 148 148 GLU N N 125.266 . . 695 149 149 ALA H H 7.811 . . 696 149 149 ALA HB H 1.637 . . 697 149 149 ALA C C 179.798 . . 698 149 149 ALA CA C 54.685 . . 699 149 149 ALA CB C 17.506 . . 700 149 149 ALA N N 123.170 . . 701 150 150 VAL H H 7.563 . . 702 150 150 VAL HG1 H 1.080 . . 703 150 150 VAL HG2 H 1.044 . . 704 150 150 VAL C C 175.369 . . 705 150 150 VAL CA C 59.853 . . 706 150 150 VAL CB C 31.273 . . 707 150 150 VAL CG1 C 18.521 . . 708 150 150 VAL CG2 C 20.462 . . 709 150 150 VAL N N 106.570 . . 710 151 151 HIS H H 7.516 . . 711 151 151 HIS C C 176.473 . . 712 151 151 HIS CA C 56.828 . . 713 151 151 HIS CB C 25.410 . . 714 151 151 HIS N N 116.488 . . 715 152 152 ALA H H 8.596 . . 716 152 152 ALA HB H 1.273 . . 717 152 152 ALA C C 179.636 . . 718 152 152 ALA CA C 55.238 . . 719 152 152 ALA CB C 18.619 . . 720 152 152 ALA N N 121.865 . . 721 153 153 ALA H H 9.656 . . 722 153 153 ALA HB H 1.090 . . 723 153 153 ALA C C 178.109 . . 724 153 153 ALA CA C 55.597 . . 725 153 153 ALA CB C 15.628 . . 726 153 153 ALA N N 119.283 . . 727 154 154 GLU H H 7.773 . . 728 154 154 GLU C C 178.297 . . 729 154 154 GLU CA C 58.789 . . 730 154 154 GLU CB C 28.342 . . 731 154 154 GLU N N 117.270 . . 732 155 155 GLN H H 7.032 . . 733 155 155 GLN C C 179.251 . . 734 155 155 GLN CA C 57.801 . . 735 155 155 GLN CB C 27.505 . . 736 155 155 GLN N N 118.254 . . 737 156 156 ARG H H 8.048 . . 738 156 156 ARG C C 178.534 . . 739 156 156 ARG CA C 58.090 . . 740 156 156 ARG CB C 32.113 . . 741 156 156 ARG N N 118.084 . . 742 157 157 ARG H H 9.049 . . 743 157 157 ARG C C 177.106 . . 744 157 157 ARG CA C 60.461 . . 745 157 157 ARG CB C 28.638 . . 746 157 157 ARG N N 120.219 . . 747 158 158 VAL H H 7.824 . . 748 158 158 VAL HG1 H 0.984 . . 749 158 158 VAL HG2 H 1.088 . . 750 158 158 VAL C C 181.003 . . 751 158 158 VAL CA C 65.279 . . 752 158 158 VAL CB C 30.996 . . 753 158 158 VAL CG1 C 20.877 . . 754 158 158 VAL CG2 C 22.683 . . 755 158 158 VAL N N 116.086 . . 756 159 159 TYR H H 7.073 . . 757 159 159 TYR C C 176.623 . . 758 159 159 TYR CA C 60.856 . . 759 159 159 TYR CB C 37.465 . . 760 159 159 TYR N N 121.274 . . 761 160 160 LEU H H 8.731 . . 762 160 160 LEU HD1 H 1.342 . . 763 160 160 LEU HD2 H 0.776 . . 764 160 160 LEU C C 175.736 . . 765 160 160 LEU CA C 57.862 . . 766 160 160 LEU CB C 41.667 . . 767 160 160 LEU CD1 C 23.394 . . 768 160 160 LEU CD2 C 26.962 . . 769 160 160 LEU N N 121.940 . . 770 161 161 GLU H H 7.720 . . 771 161 161 GLU C C 176.878 . . 772 161 161 GLU CA C 55.734 . . 773 161 161 GLU CB C 29.626 . . 774 161 161 GLU N N 108.444 . . 775 162 162 GLY H H 7.054 . . 776 162 162 GLY C C 173.409 . . 777 162 162 GLY CA C 45.307 . . 778 162 162 GLY N N 109.396 . . 779 163 163 ARG H H 8.566 . . 780 163 163 ARG C C 176.871 . . 781 163 163 ARG CA C 59.290 . . 782 163 163 ARG CB C 30.205 . . 783 163 163 ARG N N 129.568 . . 784 164 164 CYS H H 8.471 . . 785 164 164 CYS C C 175.471 . . 786 164 164 CYS CA C 60.734 . . 787 164 164 CYS CB C 41.352 . . 788 164 164 CYS N N 118.290 . . 789 165 165 VAL H H 6.143 . . 790 165 165 VAL HG1 H 1.014 . . 791 165 165 VAL HG2 H 1.246 . . 792 165 165 VAL C C 177.735 . . 793 165 165 VAL CA C 65.005 . . 794 165 165 VAL CB C 31.441 . . 795 165 165 VAL CG1 C 22.249 . . 796 165 165 VAL CG2 C 23.634 . . 797 165 165 VAL N N 118.009 . . 798 166 166 ASN H H 8.237 . . 799 166 166 ASN C C 179.907 . . 800 166 166 ASN CA C 56.864 . . 801 166 166 ASN CB C 39.903 . . 802 166 166 ASN N N 120.406 . . 803 167 167 GLY H H 8.577 . . 804 167 167 GLY C C 171.814 . . 805 167 167 GLY CA C 46.405 . . 806 167 167 GLY N N 109.005 . . 807 168 168 LEU H H 7.909 . . 808 168 168 LEU HD1 H 1.003 . . 809 168 168 LEU HD2 H 1.012 . . 810 168 168 LEU C C 178.068 . . 811 168 168 LEU CA C 58.181 . . 812 168 168 LEU CB C 40.166 . . 813 168 168 LEU CD1 C 23.849 . . 814 168 168 LEU CD2 C 28.120 . . 815 168 168 LEU N N 122.340 . . 816 169 169 ARG H H 8.472 . . 817 169 169 ARG C C 179.327 . . 818 169 169 ARG CA C 59.822 . . 819 169 169 ARG CB C 29.646 . . 820 169 169 ARG N N 115.709 . . 821 170 170 ARG H H 7.322 . . 822 170 170 ARG C C 178.434 . . 823 170 170 ARG CA C 58.895 . . 824 170 170 ARG CB C 28.885 . . 825 170 170 ARG N N 121.196 . . 826 171 171 TYR H H 8.428 . . 827 171 171 TYR C C 178.213 . . 828 171 171 TYR CA C 57.269 . . 829 171 171 TYR CB C 35.640 . . 830 171 171 TYR N N 121.253 . . 831 172 172 LEU H H 8.243 . . 832 172 172 LEU HD1 H -0.108 . . 833 172 172 LEU HD2 H 0.414 . . 834 172 172 LEU C C 178.618 . . 835 172 172 LEU CA C 57.107 . . 836 172 172 LEU CB C 40.519 . . 837 172 172 LEU CD1 C 21.409 . . 838 172 172 LEU CD2 C 25.406 . . 839 172 172 LEU N N 117.061 . . 840 173 173 GLU H H 7.096 . . 841 173 173 GLU C C 179.176 . . 842 173 173 GLU CA C 57.664 . . 843 173 173 GLU CB C 28.556 . . 844 173 173 GLU N N 117.491 . . 845 174 174 ASN H H 8.623 . . 846 174 174 ASN CA C 55.147 . . 847 174 174 ASN CB C 36.727 . . 848 174 174 ASN N N 120.355 . . 849 175 175 GLY C C 174.728 . . 850 175 175 GLY CA C 43.895 . . 851 176 176 LYS H H 6.690 . . 852 176 176 LYS C C 177.180 . . 853 176 176 LYS CA C 60.582 . . 854 176 176 LYS CB C 31.668 . . 855 176 176 LYS N N 122.275 . . 856 177 177 GLU H H 8.597 . . 857 177 177 GLU CA C 58.871 . . 858 177 177 GLU CB C 28.479 . . 859 177 177 GLU N N 117.673 . . 860 179 179 LEU HD1 H 0.855 . . 861 179 179 LEU HD2 H -0.126 . . 862 179 179 LEU CD1 C 21.418 . . 863 179 179 LEU CD2 C 24.431 . . 864 181 181 ARG C C 174.729 . . 865 182 182 THR H H 8.444 . . 866 182 182 THR C C 173.819 . . 867 182 182 THR CA C 60.066 . . 868 182 182 THR CB C 70.303 . . 869 182 182 THR N N 115.909 . . 870 183 183 ASP H H 9.568 . . 871 183 183 ASP CA C 50.794 . . 872 183 183 ASP CB C 41.879 . . 873 183 183 ASP N N 127.939 . . 874 185 185 PRO C C 176.189 . . 875 185 185 PRO CA C 61.737 . . 876 186 186 LYS H H 9.540 . . 877 186 186 LYS C C 178.241 . . 878 186 186 LYS CA C 55.871 . . 879 186 186 LYS CB C 30.746 . . 880 186 186 LYS N N 125.680 . . 881 187 187 THR H H 8.485 . . 882 187 187 THR C C 174.406 . . 883 187 187 THR CA C 59.017 . . 884 187 187 THR CB C 71.376 . . 885 187 187 THR N N 117.319 . . 886 188 188 HIS H H 8.169 . . 887 188 188 HIS C C 171.515 . . 888 188 188 HIS CA C 56.023 . . 889 188 188 HIS CB C 31.306 . . 890 188 188 HIS N N 115.909 . . 891 189 189 MET H H 8.856 . . 892 189 189 MET C C 175.648 . . 893 189 189 MET CA C 53.809 . . 894 189 189 MET CB C 37.160 . . 895 189 189 MET N N 121.099 . . 896 190 190 THR H H 9.594 . . 897 190 190 THR C C 171.833 . . 898 190 190 THR CA C 60.258 . . 899 190 190 THR CB C 70.124 . . 900 190 190 THR N N 116.239 . . 901 191 191 HIS H H 7.977 . . 902 191 191 HIS C C 174.291 . . 903 191 191 HIS CA C 55.065 . . 904 191 191 HIS CB C 33.894 . . 905 191 191 HIS N N 122.132 . . 906 192 192 HIS H H 8.316 . . 907 192 192 HIS CA C 51.706 . . 908 192 192 HIS CB C 29.544 . . 909 192 192 HIS N N 123.229 . . 910 193 193 HIS C C 176.890 . . 911 193 193 HIS CA C 63.561 . . 912 193 193 HIS CB C 31.273 . . 913 194 194 ILE H H 8.479 . . 914 194 194 ILE HD1 H 0.676 . . 915 194 194 ILE C C 175.292 . . 916 194 194 ILE CA C 61.783 . . 917 194 194 ILE CB C 39.296 . . 918 194 194 ILE CD1 C 14.270 . . 919 194 194 ILE N N 123.247 . . 920 195 195 SER H H 8.195 . . 921 195 195 SER CA C 56.159 . . 922 195 195 SER CB C 64.459 . . 923 195 195 SER N N 116.042 . . 924 196 196 ASP C C 176.351 . . 925 197 197 HIS H H 8.119 . . 926 197 197 HIS C C 175.418 . . 927 197 197 HIS CA C 55.696 . . 928 197 197 HIS CB C 30.944 . . 929 197 197 HIS N N 113.555 . . 930 198 198 GLU H H 7.286 . . 931 198 198 GLU C C 174.372 . . 932 198 198 GLU CA C 55.068 . . 933 198 198 GLU CB C 34.451 . . 934 198 198 GLU N N 120.646 . . 935 199 199 ALA H H 8.867 . . 936 199 199 ALA HB H 0.719 . . 937 199 199 ALA C C 174.200 . . 938 199 199 ALA CA C 50.490 . . 939 199 199 ALA CB C 21.820 . . 940 199 199 ALA N N 123.362 . . 941 200 200 THR H H 8.432 . . 942 200 200 THR C C 174.528 . . 943 200 200 THR CA C 61.403 . . 944 200 200 THR CB C 69.381 . . 945 200 200 THR N N 118.105 . . 946 201 201 LEU H H 8.615 . . 947 201 201 LEU HD1 H 0.653 . . 948 201 201 LEU HD2 H 0.568 . . 949 201 201 LEU C C 174.974 . . 950 201 201 LEU CA C 52.602 . . 951 201 201 LEU CB C 43.141 . . 952 201 201 LEU CD1 C 25.936 . . 953 201 201 LEU CD2 C 24.231 . . 954 201 201 LEU N N 127.350 . . 955 202 202 ARG H H 8.961 . . 956 202 202 ARG C C 172.744 . . 957 202 202 ARG CA C 55.126 . . 958 202 202 ARG CB C 31.523 . . 959 202 202 ARG N N 123.762 . . 960 203 203 CYS H H 9.637 . . 961 203 203 CYS C C 172.110 . . 962 203 203 CYS CA C 53.332 . . 963 203 203 CYS CB C 41.799 . . 964 203 203 CYS N N 128.448 . . 965 204 204 TRP H H 9.117 . . 966 204 204 TRP C C 174.577 . . 967 204 204 TRP CA C 56.980 . . 968 204 204 TRP CB C 31.325 . . 969 204 204 TRP N N 126.065 . . 970 205 205 ALA H H 8.879 . . 971 205 205 ALA HB H 1.152 . . 972 205 205 ALA C C 175.122 . . 973 205 205 ALA CA C 50.536 . . 974 205 205 ALA CB C 21.840 . . 975 205 205 ALA N N 120.581 . . 976 206 206 LEU H H 9.124 . . 977 206 206 LEU HD1 H 1.262 . . 978 206 206 LEU HD2 H 1.047 . . 979 206 206 LEU C C 177.620 . . 980 206 206 LEU CA C 53.667 . . 981 206 206 LEU CB C 45.241 . . 982 206 206 LEU CD1 C 24.085 . . 983 206 206 LEU CD2 C 25.673 . . 984 206 206 LEU N N 121.884 . . 985 207 207 GLY H H 8.445 . . 986 207 207 GLY C C 174.162 . . 987 207 207 GLY CA C 46.584 . . 988 207 207 GLY N N 110.720 . . 989 208 208 PHE H H 7.405 . . 990 208 208 PHE C C 175.057 . . 991 208 208 PHE CA C 53.788 . . 992 208 208 PHE CB C 40.482 . . 993 208 208 PHE N N 112.363 . . 994 209 209 TYR H H 9.048 . . 995 209 209 TYR CB C 42.126 . . 996 209 209 TYR N N 119.953 . . 997 210 210 PRO C C 174.998 . . 998 210 210 PRO CA C 61.965 . . 999 210 210 PRO CB C 33.828 . . 1000 211 211 ALA H H 7.999 . . 1001 211 211 ALA HB H 0.040 . . 1002 211 211 ALA C C 177.837 . . 1003 211 211 ALA CA C 54.335 . . 1004 211 211 ALA CB C 16.452 . . 1005 211 211 ALA N N 119.483 . . 1006 212 212 GLU H H 7.285 . . 1007 212 212 GLU C C 173.662 . . 1008 212 212 GLU CA C 57.238 . . 1009 212 212 GLU CB C 28.243 . . 1010 212 212 GLU N N 118.905 . . 1011 213 213 ILE H H 7.385 . . 1012 213 213 ILE HD1 H -0.588 . . 1013 213 213 ILE C C 172.661 . . 1014 213 213 ILE CA C 60.324 . . 1015 213 213 ILE CB C 39.098 . . 1016 213 213 ILE CD1 C 12.933 . . 1017 213 213 ILE N N 124.677 . . 1018 214 214 THR H H 8.100 . . 1019 214 214 THR C C 172.380 . . 1020 214 214 THR CA C 61.646 . . 1021 214 214 THR CB C 70.435 . . 1022 214 214 THR N N 119.983 . . 1023 215 215 LEU H H 8.658 . . 1024 215 215 LEU HD1 H 0.651 . . 1025 215 215 LEU HD2 H 0.667 . . 1026 215 215 LEU C C 175.499 . . 1027 215 215 LEU CA C 53.560 . . 1028 215 215 LEU CB C 44.159 . . 1029 215 215 LEU CD1 C 25.430 . . 1030 215 215 LEU CD2 C 25.978 . . 1031 215 215 LEU N N 128.688 . . 1032 216 216 THR H H 8.538 . . 1033 216 216 THR C C 172.850 . . 1034 216 216 THR CA C 59.731 . . 1035 216 216 THR CB C 71.917 . . 1036 216 216 THR N N 114.999 . . 1037 217 217 TRP H H 9.072 . . 1038 217 217 TRP C C 176.916 . . 1039 217 217 TRP CA C 55.931 . . 1040 217 217 TRP CB C 32.195 . . 1041 217 217 TRP N N 121.557 . . 1042 218 218 GLN H H 9.741 . . 1043 218 218 GLN C C 174.924 . . 1044 218 218 GLN N N 118.748 . . 1045 219 219 ARG H H 8.567 . . 1046 219 219 ARG C C 176.518 . . 1047 219 219 ARG CA C 54.199 . . 1048 219 219 ARG CB C 31.545 . . 1049 219 219 ARG N N 120.888 . . 1050 220 220 ASP H H 9.278 . . 1051 220 220 ASP C C 175.984 . . 1052 220 220 ASP CA C 55.157 . . 1053 220 220 ASP CB C 39.164 . . 1054 220 220 ASP N N 129.245 . . 1055 221 221 GLY H H 8.409 . . 1056 221 221 GLY C C 173.444 . . 1057 221 221 GLY CA C 45.076 . . 1058 221 221 GLY N N 103.202 . . 1059 222 222 GLU H H 7.755 . . 1060 222 222 GLU C C 176.724 . . 1061 222 222 GLU CA C 54.016 . . 1062 222 222 GLU CB C 30.516 . . 1063 222 222 GLU N N 119.690 . . 1064 223 223 ASP H H 8.927 . . 1065 223 223 ASP CA C 55.962 . . 1066 223 223 ASP CB C 40.594 . . 1067 223 223 ASP N N 127.054 . . 1068 225 225 THR C C 176.076 . . 1069 226 226 GLN H H 8.584 . . 1070 226 226 GLN C C 175.814 . . 1071 226 226 GLN CA C 56.911 . . 1072 226 226 GLN CB C 28.195 . . 1073 226 226 GLN N N 122.328 . . 1074 227 227 ASP H H 8.163 . . 1075 227 227 ASP C C 175.234 . . 1076 227 227 ASP CA C 54.575 . . 1077 227 227 ASP CB C 40.492 . . 1078 227 227 ASP N N 118.002 . . 1079 228 228 THR H H 7.475 . . 1080 228 228 THR C C 173.924 . . 1081 228 228 THR CA C 61.436 . . 1082 228 228 THR CB C 70.628 . . 1083 228 228 THR N N 113.266 . . 1084 229 229 GLU H H 9.220 . . 1085 229 229 GLU C C 174.168 . . 1086 229 229 GLU CA C 55.065 . . 1087 229 229 GLU CB C 31.128 . . 1088 229 229 GLU N N 127.076 . . 1089 230 230 LEU H H 8.699 . . 1090 230 230 LEU HD1 H 1.014 . . 1091 230 230 LEU HD2 H 1.018 . . 1092 230 230 LEU C C 176.718 . . 1093 230 230 LEU CA C 53.576 . . 1094 230 230 LEU CB C 44.105 . . 1095 230 230 LEU CD1 C 25.103 . . 1096 230 230 LEU CD2 C 25.775 . . 1097 230 230 LEU N N 128.143 . . 1098 231 231 VAL H H 6.586 . . 1099 231 231 VAL HG1 H -0.066 . . 1100 231 231 VAL HG2 H -0.320 . . 1101 231 231 VAL C C 175.644 . . 1102 231 231 VAL CA C 58.865 . . 1103 231 231 VAL CB C 32.050 . . 1104 231 231 VAL CG1 C 17.114 . . 1105 231 231 VAL CG2 C 20.991 . . 1106 231 231 VAL N N 116.003 . . 1107 232 232 GLU H H 8.187 . . 1108 232 232 GLU C C 175.819 . . 1109 232 232 GLU CA C 56.007 . . 1110 232 232 GLU CB C 28.822 . . 1111 232 232 GLU N N 123.474 . . 1112 233 233 THR H H 8.605 . . 1113 233 233 THR C C 173.910 . . 1114 233 233 THR CA C 64.124 . . 1115 233 233 THR CB C 68.017 . . 1116 233 233 THR N N 122.174 . . 1117 234 234 ARG H H 8.880 . . 1118 234 234 ARG CA C 50.414 . . 1119 234 234 ARG CB C 29.810 . . 1120 234 234 ARG N N 124.927 . . 1121 235 235 PRO C C 177.381 . . 1122 235 235 PRO CA C 60.975 . . 1123 235 235 PRO CB C 30.732 . . 1124 236 236 ALA H H 8.773 . . 1125 236 236 ALA HB H 1.347 . . 1126 236 236 ALA C C 178.118 . . 1127 236 236 ALA CA C 53.192 . . 1128 236 236 ALA CB C 19.271 . . 1129 236 236 ALA N N 125.175 . . 1130 237 237 GLY H H 8.555 . . 1131 237 237 GLY C C 172.154 . . 1132 237 237 GLY CA C 43.577 . . 1133 237 237 GLY N N 105.898 . . 1134 238 238 ASP H H 7.249 . . 1135 238 238 ASP C C 176.143 . . 1136 238 238 ASP CA C 51.201 . . 1137 238 238 ASP CB C 40.284 . . 1138 238 238 ASP N N 117.757 . . 1139 239 239 GLY H H 8.221 . . 1140 239 239 GLY C C 173.418 . . 1141 239 239 GLY CA C 44.198 . . 1142 239 239 GLY N N 109.301 . . 1143 240 240 THR H H 7.408 . . 1144 240 240 THR C C 174.413 . . 1145 240 240 THR CA C 59.792 . . 1146 240 240 THR CB C 71.489 . . 1147 240 240 THR N N 109.050 . . 1148 241 241 PHE H H 8.561 . . 1149 241 241 PHE C C 171.882 . . 1150 241 241 PHE CA C 57.360 . . 1151 241 241 PHE CB C 43.031 . . 1152 241 241 PHE N N 120.076 . . 1153 242 242 GLN H H 8.535 . . 1154 242 242 GLN C C 175.595 . . 1155 242 242 GLN CA C 52.892 . . 1156 242 242 GLN CB C 32.656 . . 1157 242 242 GLN N N 111.481 . . 1158 243 243 LYS H H 9.538 . . 1159 243 243 LYS C C 172.139 . . 1160 243 243 LYS CA C 57.178 . . 1161 243 243 LYS CB C 37.926 . . 1162 243 243 LYS N N 120.609 . . 1163 244 244 TRP H H 6.143 . . 1164 244 244 TRP C C 173.919 . . 1165 244 244 TRP CA C 54.670 . . 1166 244 244 TRP CB C 33.170 . . 1167 244 244 TRP N N 116.397 . . 1168 245 245 ALA H H 8.694 . . 1169 245 245 ALA HB H 1.454 . . 1170 245 245 ALA C C 177.245 . . 1171 245 245 ALA CA C 50.323 . . 1172 245 245 ALA CB C 23.091 . . 1173 245 245 ALA N N 119.131 . . 1174 246 246 ALA H H 10.549 . . 1175 246 246 ALA HB H 1.400 . . 1176 246 246 ALA C C 174.779 . . 1177 246 246 ALA CA C 50.672 . . 1178 246 246 ALA CB C 23.764 . . 1179 246 246 ALA N N 130.311 . . 1180 247 247 VAL H H 8.216 . . 1181 247 247 VAL HG1 H -0.062 . . 1182 247 247 VAL HG2 H -0.287 . . 1183 247 247 VAL C C 172.450 . . 1184 247 247 VAL CA C 58.804 . . 1185 247 247 VAL CB C 34.619 . . 1186 247 247 VAL CG1 C 19.168 . . 1187 247 247 VAL CG2 C 19.484 . . 1188 247 247 VAL N N 117.287 . . 1189 248 248 VAL H H 7.838 . . 1190 248 248 VAL HG1 H 0.768 . . 1191 248 248 VAL HG2 H 0.580 . . 1192 248 248 VAL C C 175.776 . . 1193 248 248 VAL CA C 61.601 . . 1194 248 248 VAL CB C 30.996 . . 1195 248 248 VAL CG1 C 21.141 . . 1196 248 248 VAL CG2 C 21.399 . . 1197 248 248 VAL N N 125.522 . . 1198 249 249 VAL H H 9.080 . . 1199 249 249 VAL HG1 H 0.256 . . 1200 249 249 VAL HG2 H -0.315 . . 1201 249 249 VAL CA C 56.403 . . 1202 249 249 VAL CB C 32.050 . . 1203 249 249 VAL CG1 C 18.513 . . 1204 249 249 VAL CG2 C 20.742 . . 1205 249 249 VAL N N 123.846 . . 1206 250 250 PRO C C 177.574 . . 1207 250 250 PRO CA C 61.024 . . 1208 250 250 PRO CB C 30.925 . . 1209 251 251 SER H H 7.937 . . 1210 251 251 SER C C 176.053 . . 1211 251 251 SER CA C 59.328 . . 1212 251 251 SER CB C 62.097 . . 1213 251 251 SER N N 120.088 . . 1214 252 252 GLY H H 9.416 . . 1215 252 252 GLY C C 175.574 . . 1216 252 252 GLY CA C 44.897 . . 1217 252 252 GLY N N 117.383 . . 1218 253 253 GLU H H 8.095 . . 1219 253 253 GLU C C 177.124 . . 1220 253 253 GLU CA C 55.548 . . 1221 253 253 GLU CB C 28.888 . . 1222 253 253 GLU N N 119.625 . . 1223 254 254 GLU H H 10.264 . . 1224 254 254 GLU C C 178.742 . . 1225 254 254 GLU CA C 62.083 . . 1226 254 254 GLU CB C 28.968 . . 1227 254 254 GLU N N 121.427 . . 1228 255 255 GLN H H 8.878 . . 1229 255 255 GLN C C 176.747 . . 1230 255 255 GLN CA C 57.654 . . 1231 255 255 GLN CB C 27.057 . . 1232 255 255 GLN N N 113.939 . . 1233 256 256 ARG H H 8.191 . . 1234 256 256 ARG C C 176.280 . . 1235 256 256 ARG CA C 56.872 . . 1236 256 256 ARG CB C 30.022 . . 1237 256 256 ARG N N 118.401 . . 1238 257 257 TYR H H 7.868 . . 1239 257 257 TYR C C 176.039 . . 1240 257 257 TYR CA C 57.102 . . 1241 257 257 TYR CB C 39.428 . . 1242 257 257 TYR N N 120.171 . . 1243 258 258 THR H H 9.345 . . 1244 258 258 THR C C 172.277 . . 1245 258 258 THR CA C 58.591 . . 1246 258 258 THR CB C 70.256 . . 1247 258 258 THR N N 112.905 . . 1248 259 259 CYS H H 8.686 . . 1249 259 259 CYS C C 172.024 . . 1250 259 259 CYS CA C 51.539 . . 1251 259 259 CYS CB C 41.338 . . 1252 259 259 CYS N N 123.531 . . 1253 260 260 HIS H H 9.193 . . 1254 260 260 HIS C C 174.774 . . 1255 260 260 HIS CA C 54.214 . . 1256 260 260 HIS CB C 30.140 . . 1257 260 260 HIS N N 128.468 . . 1258 261 261 VAL H H 8.523 . . 1259 261 261 VAL HG1 H 0.660 . . 1260 261 261 VAL HG2 H 0.589 . . 1261 261 261 VAL C C 174.076 . . 1262 261 261 VAL CA C 60.445 . . 1263 261 261 VAL CB C 33.565 . . 1264 261 261 VAL CG1 C 19.945 . . 1265 261 261 VAL CG2 C 20.972 . . 1266 261 261 VAL N N 124.878 . . 1267 262 262 GLN H H 8.469 . . 1268 262 262 GLN C C 173.703 . . 1269 262 262 GLN CA C 53.879 . . 1270 262 262 GLN CB C 31.058 . . 1271 262 262 GLN N N 124.793 . . 1272 263 263 HIS H H 8.001 . . 1273 263 263 HIS C C 174.987 . . 1274 263 263 HIS CA C 57.406 . . 1275 263 263 HIS CB C 35.734 . . 1276 263 263 HIS N N 122.983 . . 1277 264 264 GLU H H 8.272 . . 1278 264 264 GLU C C 176.887 . . 1279 264 264 GLU CA C 58.339 . . 1280 264 264 GLU CB C 29.208 . . 1281 264 264 GLU N N 126.956 . . 1282 265 265 GLY H H 10.697 . . 1283 265 265 GLY C C 171.833 . . 1284 265 265 GLY CA C 44.669 . . 1285 265 265 GLY N N 111.053 . . 1286 266 266 LEU H H 7.977 . . 1287 266 266 LEU HD1 H 1.071 . . 1288 266 266 LEU HD2 H 0.942 . . 1289 266 266 LEU CA C 50.870 . . 1290 266 266 LEU CB C 41.277 . . 1291 266 266 LEU CD1 C 23.368 . . 1292 266 266 LEU CD2 C 26.262 . . 1293 266 266 LEU N N 122.132 . . 1294 269 269 PRO C C 176.872 . . 1295 269 269 PRO CA C 62.927 . . 1296 269 269 PRO CB C 31.391 . . 1297 270 270 LEU H H 8.310 . . 1298 270 270 LEU HD1 H 0.937 . . 1299 270 270 LEU HD2 H 0.944 . . 1300 270 270 LEU C C 176.778 . . 1301 270 270 LEU CA C 53.636 . . 1302 270 270 LEU CB C 44.236 . . 1303 270 270 LEU CD1 C 23.640 . . 1304 270 270 LEU CD2 C 25.807 . . 1305 270 270 LEU N N 123.664 . . 1306 271 271 THR H H 8.338 . . 1307 271 271 THR C C 173.652 . . 1308 271 271 THR CA C 61.008 . . 1309 271 271 THR CB C 69.677 . . 1310 271 271 THR N N 118.090 . . 1311 272 272 LEU H H 9.422 . . 1312 272 272 LEU HD1 H 0.851 . . 1313 272 272 LEU HD2 H 0.777 . . 1314 272 272 LEU C C 174.657 . . 1315 272 272 LEU CA C 54.746 . . 1316 272 272 LEU CB C 44.118 . . 1317 272 272 LEU CD1 C 25.142 . . 1318 272 272 LEU CD2 C 24.868 . . 1319 272 272 LEU N N 128.479 . . 1320 273 273 ARG H H 8.303 . . 1321 273 273 ARG C C 174.789 . . 1322 273 273 ARG CA C 54.259 . . 1323 273 273 ARG CB C 33.840 . . 1324 273 273 ARG N N 120.711 . . 1325 274 274 TRP H H 10.033 . . 1326 274 274 TRP C C 175.351 . . 1327 274 274 TRP CA C 57.406 . . 1328 274 274 TRP CB C 29.333 . . 1329 274 274 TRP N N 127.382 . . 1330 275 275 GLU H H 7.351 . . 1331 275 275 GLU C C 175.186 . . 1332 275 275 GLU CA C 54.869 . . 1333 275 275 GLU CB C 30.285 . . 1334 275 275 GLU N N 125.656 . . 1335 276 276 LEU H H 7.481 . . 1336 276 276 LEU HD1 H 0.821 . . 1337 276 276 LEU HD2 H 0.874 . . 1338 276 276 LEU C C 177.188 . . 1339 276 276 LEU CA C 54.746 . . 1340 276 276 LEU CB C 41.088 . . 1341 276 276 LEU CD1 C 23.747 . . 1342 276 276 LEU CD2 C 24.594 . . 1343 276 276 LEU N N 122.907 . . 1344 277 277 SER H H 8.116 . . 1345 277 277 SER C C 174.520 . . 1346 277 277 SER CA C 57.786 . . 1347 277 277 SER CB C 63.156 . . 1348 277 277 SER N N 116.896 . . 1349 278 278 SER H H 8.195 . . 1350 278 278 SER C C 173.944 . . 1351 278 278 SER CA C 57.694 . . 1352 278 278 SER CB C 63.139 . . 1353 278 278 SER N N 118.221 . . 1354 279 279 GLN H H 8.202 . . 1355 279 279 GLN CA C 53.165 . . 1356 279 279 GLN CB C 28.292 . . 1357 279 279 GLN N N 123.634 . . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HNCO' '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 Peptide _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 1 1 ILE HG2 H 0.980 0.000 . 2 1 1 ILE HD1 H 0.938 0.000 . 3 2 2 LEU HA H 3.723 0.002 . 4 2 2 LEU HD1 H 0.683 0.004 . 5 2 2 LEU HD2 H 0.683 0.004 . 6 3 3 ASP HB2 H 2.711 0.000 . 7 3 3 ASP HB3 H 2.711 0.000 . 8 4 4 THR H H 8.595 0.019 . 9 4 4 THR HA H 4.039 0.107 . 10 4 4 THR HB H 4.095 0.214 . 11 4 4 THR HG2 H 1.204 0.006 . 12 4 4 THR N N 118.179 0.049 . 13 5 5 ALA H H 7.942 0.014 . 14 5 5 ALA HA H 4.243 0.007 . 15 5 5 ALA HB H 1.180 0.006 . 16 5 5 ALA N N 126.920 0.037 . 17 6 6 GLY H H 8.244 0.015 . 18 6 6 GLY HA2 H 3.929 0.006 . 19 6 6 GLY HA3 H 3.929 0.006 . 20 6 6 GLY N N 110.369 0.031 . 21 7 7 LYS H H 8.354 0.016 . 22 7 7 LYS HA H 4.317 0.037 . 23 7 7 LYS HB2 H 1.799 0.024 . 24 7 7 LYS HB3 H 1.799 0.024 . 25 7 7 LYS HG2 H 1.406 0.005 . 26 7 7 LYS HG3 H 1.406 0.005 . 27 7 7 LYS HD2 H 1.654 0.008 . 28 7 7 LYS HD3 H 1.654 0.008 . 29 7 7 LYS HE2 H 3.015 0.034 . 30 7 7 LYS HE3 H 3.015 0.034 . 31 7 7 LYS N N 122.553 0.027 . 32 8 8 GLU H H 8.765 0.017 . 33 8 8 GLU HB2 H 1.656 0.000 . 34 8 8 GLU HB3 H 1.832 0.000 . 35 8 8 GLU N N 129.548 0.007 . 36 9 9 GLU H H 7.964 0.019 . 37 9 9 GLU HG2 H 2.327 0.012 . 38 9 9 GLU HG3 H 2.327 0.012 . 39 9 9 GLU N N 113.351 0.000 . 40 10 10 TYR HD1 H 6.884 0.007 . 41 10 10 TYR HD2 H 6.884 0.007 . 42 10 10 TYR HE1 H 6.512 0.069 . 43 10 10 TYR HE2 H 6.512 0.069 . stop_ save_