data_27248 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone amide and AILV methyl chemical shift assignments for Beta2-microglobulin, a human class I major histocompatibility molecule light chain ; _BMRB_accession_number 27248 _BMRB_flat_file_name bmr27248.str _Entry_type original _Submission_date 2017-09-08 _Accession_date 2017-09-08 _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 Sgourakis Nikolaos G. . 2 McShan Andrew C. . 3 Natarajan Kannan . . 4 Kumirov Vlad K. . 5 Margulies David H. . 6 Nerli Santrupti . . 7 Badstuebner Mareike . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 125 "13C chemical shifts" 219 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-02 update BMRB 'update entry citation' 2018-08-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27249 'methyl chemical shift assignments for H2-Dd, a murine class I major histocompatibility molecule heavy chain' stop_ _Original_release_date 2017-09-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide exchange on MHC-I by TAPBPR is driven by a negative allostery release cycle ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29988068 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew C. . 2 Natarajan Kannan . . 3 Kumirov Vlad K. . 4 Flores-Solis David . . 5 Jiang Jiansheng . . 6 Badstubner Mareike . . 7 Toor Jugmohit S. . 8 Bagshaw Clive R. . 9 Kovrigin Evgenii L. . 10 Margulies David H. . 11 Sgourakis Nikolaos G. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 14 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 811 _Page_last 820 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pMHC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Antigen peptide' $P18-I10 'Heavy chain' $H2-Dd 'Light chain' $Beta-2_microglobulin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'antigen presentation; cellular immunity' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_H2-Dd _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H2-Dd _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'antigen presentation' 'cellular immunity' 'class I major histocompatibility complex' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 277 _Mol_residue_sequence ; MSHSLRYFVTAVSRPGFGEP RYMEVGYVDNTEFVRFDSDA ENPRYEPRARWIEQEGPEYW ERETRRAKGNEQSFRVDLRT ALRYYNQSAGGSHTLQWMAG CDVESDGRLLRGYWQFAYDG CDYIALNEDLKTWTAADMAA QITRRKWEQAGAAERDRAYL EGECVEWLRRYLKNGNATLL RTDPPKAHVTHHRRPEGDVT LRCWALGFYPADITLTWQLN GEELTQEMELVETRPAGDGT FQKWASVVVPLGKEQKYTCH VEHEGLPEPLTLRWGKE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 HIS 4 SER 5 LEU 6 ARG 7 TYR 8 PHE 9 VAL 10 THR 11 ALA 12 VAL 13 SER 14 ARG 15 PRO 16 GLY 17 PHE 18 GLY 19 GLU 20 PRO 21 ARG 22 TYR 23 MET 24 GLU 25 VAL 26 GLY 27 TYR 28 VAL 29 ASP 30 ASN 31 THR 32 GLU 33 PHE 34 VAL 35 ARG 36 PHE 37 ASP 38 SER 39 ASP 40 ALA 41 GLU 42 ASN 43 PRO 44 ARG 45 TYR 46 GLU 47 PRO 48 ARG 49 ALA 50 ARG 51 TRP 52 ILE 53 GLU 54 GLN 55 GLU 56 GLY 57 PRO 58 GLU 59 TYR 60 TRP 61 GLU 62 ARG 63 GLU 64 THR 65 ARG 66 ARG 67 ALA 68 LYS 69 GLY 70 ASN 71 GLU 72 GLN 73 SER 74 PHE 75 ARG 76 VAL 77 ASP 78 LEU 79 ARG 80 THR 81 ALA 82 LEU 83 ARG 84 TYR 85 TYR 86 ASN 87 GLN 88 SER 89 ALA 90 GLY 91 GLY 92 SER 93 HIS 94 THR 95 LEU 96 GLN 97 TRP 98 MET 99 ALA 100 GLY 101 CYS 102 ASP 103 VAL 104 GLU 105 SER 106 ASP 107 GLY 108 ARG 109 LEU 110 LEU 111 ARG 112 GLY 113 TYR 114 TRP 115 GLN 116 PHE 117 ALA 118 TYR 119 ASP 120 GLY 121 CYS 122 ASP 123 TYR 124 ILE 125 ALA 126 LEU 127 ASN 128 GLU 129 ASP 130 LEU 131 LYS 132 THR 133 TRP 134 THR 135 ALA 136 ALA 137 ASP 138 MET 139 ALA 140 ALA 141 GLN 142 ILE 143 THR 144 ARG 145 ARG 146 LYS 147 TRP 148 GLU 149 GLN 150 ALA 151 GLY 152 ALA 153 ALA 154 GLU 155 ARG 156 ASP 157 ARG 158 ALA 159 TYR 160 LEU 161 GLU 162 GLY 163 GLU 164 CYS 165 VAL 166 GLU 167 TRP 168 LEU 169 ARG 170 ARG 171 TYR 172 LEU 173 LYS 174 ASN 175 GLY 176 ASN 177 ALA 178 THR 179 LEU 180 LEU 181 ARG 182 THR 183 ASP 184 PRO 185 PRO 186 LYS 187 ALA 188 HIS 189 VAL 190 THR 191 HIS 192 HIS 193 ARG 194 ARG 195 PRO 196 GLU 197 GLY 198 ASP 199 VAL 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 ASP 213 ILE 214 THR 215 LEU 216 THR 217 TRP 218 GLN 219 LEU 220 ASN 221 GLY 222 GLU 223 GLU 224 LEU 225 THR 226 GLN 227 GLU 228 MET 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 SER 247 VAL 248 VAL 249 VAL 250 PRO 251 LEU 252 GLY 253 LYS 254 GLU 255 GLN 256 LYS 257 TYR 258 THR 259 CYS 260 HIS 261 VAL 262 GLU 263 HIS 264 GLU 265 GLY 266 LEU 267 PRO 268 GLU 269 PRO 270 LEU 271 THR 272 LEU 273 ARG 274 TRP 275 GLY 276 LYS 277 GLU 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' _Details . _Residue_count 100 _Mol_residue_sequence ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 GLN 4 4 ARG 5 5 THR 6 6 PRO 7 7 LYS 8 8 ILE 9 9 GLN 10 10 VAL 11 11 TYR 12 12 SER 13 13 ARG 14 14 HIS 15 15 PRO 16 16 ALA 17 17 GLU 18 18 ASN 19 19 GLY 20 20 LYS 21 21 SER 22 22 ASN 23 23 PHE 24 24 LEU 25 25 ASN 26 26 CYS 27 27 TYR 28 28 VAL 29 29 SER 30 30 GLY 31 31 PHE 32 32 HIS 33 33 PRO 34 34 SER 35 35 ASP 36 36 ILE 37 37 GLU 38 38 VAL 39 39 ASP 40 40 LEU 41 41 LEU 42 42 LYS 43 43 ASN 44 44 GLY 45 45 GLU 46 46 ARG 47 47 ILE 48 48 GLU 49 49 LYS 50 50 VAL 51 51 GLU 52 52 HIS 53 53 SER 54 54 ASP 55 55 LEU 56 56 SER 57 57 PHE 58 58 SER 59 59 LYS 60 60 ASP 61 61 TRP 62 62 SER 63 63 PHE 64 64 TYR 65 65 LEU 66 66 LEU 67 67 TYR 68 68 TYR 69 69 THR 70 70 GLU 71 71 PHE 72 72 THR 73 73 PRO 74 74 THR 75 75 GLU 76 76 LYS 77 77 ASP 78 78 GLU 79 79 TYR 80 80 ALA 81 81 CYS 82 82 ARG 83 83 VAL 84 84 ASN 85 85 HIS 86 86 VAL 87 87 THR 88 88 LEU 89 89 SER 90 90 GLN 91 91 PRO 92 92 LYS 93 93 ILE 94 94 VAL 95 95 LYS 96 96 TRP 97 97 ASP 98 98 ARG 99 99 ASP 100 100 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_P18-I10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P18-I10 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence ; RGPGRAFVTI ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLY 3 PRO 4 GLY 5 ARG 6 ALA 7 PHE 8 VAL 9 THR 10 ILE 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 $P18-I10 HIV-1 11676 Viruses . Lentivirus HIV-1 $H2-Dd Mouse 10090 Eukaryota Metazoa Mus musculus $Beta-2_microglobulin 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 $P18-I10 'chemical synthesis' . . . . . $H2-Dd 'recombinant technology' . . . . . $Beta-2_microglobulin 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_triple_labeled_pMHC-I _Saveframe_category sample _Sample_type solution _Details ; labeled at the light chain light chain and peptide are natural abundance ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $H2-Dd 1 mM 'natural abundance' $Beta-2_microglobulin 1 mM '[U-100% 13C; U-100% 15N]' $P18-I10 1 mM 'natural abundance' stop_ save_ save_AILV_methyl_pMHC-I _Saveframe_category sample _Sample_type solution _Details 'Specifically labeled at Ala, Ile, Leu and Val methyls' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $H2-Dd 1 mM 'natural abundance' $Beta-2_microglobulin 1 mM '[U-15N; U-2H; U-13C; AILV]' $P18-I10 1 mM '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_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_600_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_800_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $AILV_methyl_pMHC-I save_ save_2D_1H-13C_SOFAST_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C SOFAST HMQC' _Sample_label $AILV_methyl_pMHC-I save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $triple_labeled_pMHC-I save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $AILV_methyl_pMHC-I save_ save_3D_HN(CA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $triple_labeled_pMHC-I save_ save_3D_Hm-CmHm_SOFAST_NOESY_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hm-CmHm SOFAST NOESY HMQC' _Sample_label $AILV_methyl_pMHC-I save_ save_3D_Cm-CmHm_SOFAST_HMQC_NOESY_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-CmHm SOFAST HMQC NOESY HMQC' _Sample_label $AILV_methyl_pMHC-I save_ save_3D_Hn-CmHm_SOFAST_NOESY_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hn-CmHm SOFAST NOESY HMQC' _Sample_label $AILV_methyl_pMHC-I save_ save_3D_Cm-NHn_SOFAST_HMQC_NOESY_HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-NHn SOFAST HMQC NOESY HMQC' _Sample_label $AILV_methyl_pMHC-I 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' 100 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N TROSY-HSQC' '2D 1H-13C SOFAST HMQC' '3D HNCO' '3D 1H-15N NOESY' '3D HN(CA)CB' '3D Hm-CmHm SOFAST NOESY HMQC' '3D Cm-CmHm SOFAST HMQC NOESY HMQC' '3D Hn-CmHm SOFAST NOESY HMQC' '3D Cm-NHn SOFAST HMQC NOESY HMQC' stop_ loop_ _Sample_label $AILV_methyl_pMHC-I $triple_labeled_pMHC-I stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Antigen 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 2 2 ILE HD1 H 0.796 . . 2 2 2 ILE C C 173.291 . . 3 2 2 ILE CB C 39.844 . . 4 2 2 ILE CD1 C 13.447 . . 5 3 3 GLN H H 8.036 . . 6 3 3 GLN C C 175.519 . . 7 3 3 GLN CB C 30.144 . . 8 3 3 GLN N N 121.140 . . 9 4 4 ARG H H 9.626 . . 10 4 4 ARG C C 175.170 . . 11 4 4 ARG CB C 33.109 . . 12 4 4 ARG N N 123.008 . . 13 5 5 THR H H 8.484 . . 14 5 5 THR C C 172.376 . . 15 5 5 THR CB C 70.835 . . 16 5 5 THR N N 121.331 . . 17 6 6 PRO C C 176.276 . . 18 6 6 PRO CB C 30.728 . . 19 7 7 LYS H H 9.281 . . 20 7 7 LYS C C 176.501 . . 21 7 7 LYS CB C 31.509 . . 22 7 7 LYS N N 124.663 . . 23 8 8 ILE H H 8.403 . . 24 8 8 ILE HD1 H 0.693 . . 25 8 8 ILE C C 175.682 . . 26 8 8 ILE CB C 41.443 . . 27 8 8 ILE CD1 C 15.011 . . 28 8 8 ILE N N 123.934 . . 29 9 9 GLN H H 8.845 . . 30 9 9 GLN C C 173.631 . . 31 9 9 GLN CB C 34.518 . . 32 9 9 GLN N N 124.381 . . 33 10 10 VAL H H 9.370 . . 34 10 10 VAL HG1 H 0.997 . . 35 10 10 VAL HG2 H 1.017 . . 36 10 10 VAL C C 174.859 . . 37 10 10 VAL CB C 33.712 . . 38 10 10 VAL CG1 C 20.622 . . 39 10 10 VAL CG2 C 24.015 . . 40 10 10 VAL N N 124.508 . . 41 11 11 TYR H H 8.344 . . 42 11 11 TYR C C 173.911 . . 43 11 11 TYR CB C 38.074 . . 44 11 11 TYR N N 122.188 . . 45 12 12 SER H H 9.133 . . 46 12 12 SER C C 175.303 . . 47 12 12 SER CB C 64.957 . . 48 12 12 SER N N 116.096 . . 49 13 13 ARG H H 8.707 . . 50 13 13 ARG C C 175.071 . . 51 13 13 ARG CB C 30.911 . . 52 13 13 ARG N N 122.532 . . 53 14 14 HIS H H 8.319 . . 54 14 14 HIS C C 174.422 . . 55 14 14 HIS CB C 30.457 . . 56 14 14 HIS N N 116.356 . . 57 15 15 PRO C C 177.072 . . 58 15 15 PRO CB C 29.990 . . 59 16 16 ALA H H 8.919 . . 60 16 16 ALA HB H 1.694 . . 61 16 16 ALA C C 176.902 . . 62 16 16 ALA CB C 19.136 . . 63 16 16 ALA N N 127.395 . . 64 17 17 GLU H H 8.906 . . 65 17 17 GLU C C 175.112 . . 66 17 17 GLU CB C 31.553 . . 67 17 17 GLU N N 125.110 . . 68 18 18 ASN H H 8.808 . . 69 18 18 ASN C C 177.647 . . 70 18 18 ASN CB C 36.227 . . 71 18 18 ASN N N 123.666 . . 72 19 19 GLY H H 8.847 . . 73 19 19 GLY C C 173.391 . . 74 19 19 GLY CA C 45.014 . . 75 19 19 GLY N N 109.490 . . 76 20 20 LYS H H 7.918 . . 77 20 20 LYS C C 175.296 . . 78 20 20 LYS CB C 32.446 . . 79 20 20 LYS N N 122.101 . . 80 21 21 SER H H 8.322 . . 81 21 21 SER C C 173.391 . . 82 21 21 SER CB C 62.468 . . 83 21 21 SER N N 120.356 . . 84 22 22 ASN H H 8.856 . . 85 22 22 ASN C C 173.849 . . 86 22 22 ASN CB C 41.612 . . 87 22 22 ASN N N 127.603 . . 88 23 23 PHE H H 10.288 . . 89 23 23 PHE C C 173.530 . . 90 23 23 PHE CB C 42.844 . . 91 23 23 PHE N N 120.118 . . 92 24 24 LEU H H 9.010 . . 93 24 24 LEU HD1 H -0.016 . . 94 24 24 LEU HD2 H -0.663 . . 95 24 24 LEU C C 173.175 . . 96 24 24 LEU CB C 40.497 . . 97 24 24 LEU CD1 C 26.147 . . 98 24 24 LEU CD2 C 20.488 . . 99 24 24 LEU N N 127.783 . . 100 25 25 ASN H H 8.217 . . 101 25 25 ASN C C 173.503 . . 102 25 25 ASN CB C 40.977 . . 103 25 25 ASN N N 121.687 . . 104 26 26 CYS H H 9.573 . . 105 26 26 CYS C C 171.745 . . 106 26 26 CYS CB C 41.162 . . 107 26 26 CYS N N 120.686 . . 108 27 27 TYR H H 9.695 . . 109 27 27 TYR C C 174.556 . . 110 27 27 TYR CB C 41.035 . . 111 27 27 TYR N N 130.146 . . 112 28 28 VAL H H 8.911 . . 113 28 28 VAL HG1 H 0.965 . . 114 28 28 VAL HG2 H 0.755 . . 115 28 28 VAL C C 174.190 . . 116 28 28 VAL CB C 32.380 . . 117 28 28 VAL CG1 C 21.549 . . 118 28 28 VAL CG2 C 23.595 . . 119 28 28 VAL N N 129.570 . . 120 29 29 SER H H 8.943 . . 121 29 29 SER C C 174.435 . . 122 29 29 SER CB C 66.331 . . 123 29 29 SER N N 118.459 . . 124 30 30 GLY H H 8.280 . . 125 30 30 GLY C C 173.883 . . 126 30 30 GLY CA C 45.907 . . 127 30 30 GLY N N 107.900 . . 128 31 31 PHE H H 7.330 . . 129 31 31 PHE C C 174.498 . . 130 31 31 PHE CB C 41.668 . . 131 31 31 PHE N N 111.136 . . 132 32 32 HIS H H 8.694 . . 133 32 32 HIS C C 175.804 . . 134 32 32 HIS N N 123.913 . . 135 33 33 PRO C C 176.759 . . 136 34 34 SER H H 8.485 . . 137 34 34 SER C C 174.083 . . 138 34 34 SER CB C 62.470 . . 139 34 34 SER N N 111.801 . . 140 35 35 ASP H H 7.241 . . 141 35 35 ASP C C 174.260 . . 142 35 35 ASP CB C 39.771 . . 143 35 35 ASP N N 121.218 . . 144 36 36 ILE H H 7.806 . . 145 36 36 ILE HD1 H -0.550 . . 146 36 36 ILE C C 171.810 . . 147 36 36 ILE CB C 39.849 . . 148 36 36 ILE CD1 C 12.860 . . 149 36 36 ILE N N 123.587 . . 150 37 37 GLU H H 7.993 . . 151 37 37 GLU C C 174.337 . . 152 37 37 GLU CB C 31.663 . . 153 37 37 GLU N N 125.812 . . 154 38 38 VAL H H 7.873 . . 155 38 38 VAL HG1 H 0.228 . . 156 38 38 VAL HG2 H 0.424 . . 157 38 38 VAL C C 173.550 . . 158 38 38 VAL CB C 33.038 . . 159 38 38 VAL CG1 C 21.710 . . 160 38 38 VAL CG2 C 21.735 . . 161 38 38 VAL N N 125.165 . . 162 39 39 ASP H H 8.779 . . 163 39 39 ASP C C 174.440 . . 164 39 39 ASP CB C 45.455 . . 165 39 39 ASP N N 122.836 . . 166 40 40 LEU H H 8.950 . . 167 40 40 LEU HD1 H 0.751 . . 168 40 40 LEU HD2 H 0.727 . . 169 40 40 LEU C C 174.626 . . 170 40 40 LEU CB C 42.757 . . 171 40 40 LEU CD1 C 24.659 . . 172 40 40 LEU CD2 C 26.150 . . 173 40 40 LEU N N 120.933 . . 174 41 41 LEU H H 8.947 . . 175 41 41 LEU HD1 H 0.590 . . 176 41 41 LEU HD2 H 0.403 . . 177 41 41 LEU C C 175.537 . . 178 41 41 LEU CB C 44.510 . . 179 41 41 LEU CD1 C 25.770 . . 180 41 41 LEU CD2 C 22.492 . . 181 41 41 LEU N N 120.514 . . 182 42 42 LYS H H 8.805 . . 183 42 42 LYS C C 176.541 . . 184 42 42 LYS CB C 33.173 . . 185 42 42 LYS N N 121.192 . . 186 43 43 ASN H H 9.780 . . 187 43 43 ASN C C 175.696 . . 188 43 43 ASN CB C 36.881 . . 189 43 43 ASN N N 128.707 . . 190 44 44 GLY H H 8.857 . . 191 44 44 GLY C C 173.112 . . 192 44 44 GLY CA C 45.116 . . 193 44 44 GLY N N 102.900 . . 194 45 45 GLU H H 7.759 . . 195 45 45 GLU C C 175.762 . . 196 45 45 GLU CB C 30.831 . . 197 45 45 GLU N N 121.180 . . 198 46 46 ARG H H 8.699 . . 199 46 46 ARG C C 176.416 . . 200 46 46 ARG CB C 29.517 . . 201 46 46 ARG N N 124.841 . . 202 47 47 ILE H H 8.797 . . 203 47 47 ILE HD1 H 0.835 . . 204 47 47 ILE C C 176.125 . . 205 47 47 ILE CB C 37.918 . . 206 47 47 ILE CD1 C 13.675 . . 207 47 47 ILE N N 129.104 . . 208 48 48 GLU H H 8.519 . . 209 48 48 GLU C C 177.355 . . 210 48 48 GLU CB C 29.622 . . 211 48 48 GLU N N 126.930 . . 212 49 49 LYS H H 8.130 . . 213 49 49 LYS C C 174.853 . . 214 49 49 LYS CB C 29.515 . . 215 49 49 LYS N N 119.321 . . 216 50 50 VAL H H 7.792 . . 217 50 50 VAL HG1 H 1.116 . . 218 50 50 VAL HG2 H 1.005 . . 219 50 50 VAL C C 175.145 . . 220 50 50 VAL CB C 33.290 . . 221 50 50 VAL CG1 C 22.353 . . 222 50 50 VAL CG2 C 21.889 . . 223 50 50 VAL N N 123.184 . . 224 51 51 GLU H H 8.279 . . 225 51 51 GLU C C 173.363 . . 226 51 51 GLU CB C 32.656 . . 227 51 51 GLU N N 126.763 . . 228 52 52 HIS H H 7.903 . . 229 52 52 HIS C C 175.119 . . 230 52 52 HIS CB C 29.662 . . 231 52 52 HIS N N 111.446 . . 232 53 53 SER H H 9.157 . . 233 53 53 SER C C 174.230 . . 234 53 53 SER CB C 64.538 . . 235 53 53 SER N N 116.627 . . 236 54 54 ASP H H 8.603 . . 237 54 54 ASP C C 176.403 . . 238 54 54 ASP CB C 40.575 . . 239 54 54 ASP N N 120.453 . . 240 55 55 LEU H H 8.838 . . 241 55 55 LEU HD1 H 0.689 . . 242 55 55 LEU HD2 H 0.955 . . 243 55 55 LEU C C 176.416 . . 244 55 55 LEU CD1 C 25.169 . . 245 55 55 LEU CD2 C 23.161 . . 246 55 55 LEU N N 123.749 . . 247 56 56 SER H H 7.288 . . 248 56 56 SER N N 120.566 . . 249 57 57 PHE C C 173.322 . . 250 58 58 SER H H 9.094 . . 251 58 58 SER CB C 64.391 . . 252 58 58 SER N N 115.701 . . 253 59 59 LYS C C 175.238 . . 254 60 60 ASP H H 7.311 . . 255 60 60 ASP C C 176.075 . . 256 60 60 ASP CB C 39.125 . . 257 60 60 ASP N N 117.177 . . 258 61 61 TRP H H 8.070 . . 259 61 61 TRP C C 175.104 . . 260 61 61 TRP CB C 26.532 . . 261 61 61 TRP N N 112.323 . . 262 62 62 SER H H 8.233 . . 263 62 62 SER C C 173.053 . . 264 62 62 SER CB C 63.309 . . 265 62 62 SER N N 116.743 . . 266 63 63 PHE H H 8.494 . . 267 63 63 PHE C C 173.898 . . 268 63 63 PHE CB C 40.945 . . 269 63 63 PHE N N 121.390 . . 270 64 64 TYR H H 7.804 . . 271 64 64 TYR C C 174.407 . . 272 64 64 TYR CB C 39.738 . . 273 64 64 TYR N N 109.982 . . 274 65 65 LEU H H 9.423 . . 275 65 65 LEU HD1 H 1.021 . . 276 65 65 LEU HD2 H 1.020 . . 277 65 65 LEU C C 173.160 . . 278 65 65 LEU CB C 48.380 . . 279 65 65 LEU CD1 C 26.469 . . 280 65 65 LEU CD2 C 25.515 . . 281 65 65 LEU N N 120.145 . . 282 66 66 LEU H H 8.283 . . 283 66 66 LEU HD1 H 1.015 . . 284 66 66 LEU HD2 H 0.606 . . 285 66 66 LEU C C 174.507 . . 286 66 66 LEU CB C 45.725 . . 287 66 66 LEU CD1 C 23.667 . . 288 66 66 LEU CD2 C 25.209 . . 289 66 66 LEU N N 121.834 . . 290 67 67 TYR H H 9.158 . . 291 67 67 TYR C C 175.248 . . 292 67 67 TYR CB C 40.956 . . 293 67 67 TYR N N 127.441 . . 294 68 68 TYR H H 8.588 . . 295 68 68 TYR C C 174.495 . . 296 68 68 TYR CB C 39.755 . . 297 68 68 TYR N N 116.609 . . 298 69 69 THR H H 8.333 . . 299 69 69 THR C C 171.518 . . 300 69 69 THR CB C 69.752 . . 301 69 69 THR N N 112.169 . . 302 70 70 GLU H H 8.498 . . 303 70 70 GLU C C 175.649 . . 304 70 70 GLU CB C 28.904 . . 305 70 70 GLU N N 130.378 . . 306 71 71 PHE H H 8.599 . . 307 71 71 PHE C C 171.808 . . 308 71 71 PHE CB C 40.288 . . 309 71 71 PHE N N 125.873 . . 310 72 72 THR H H 8.192 . . 311 72 72 THR CB C 69.700 . . 312 72 72 THR N N 117.670 . . 313 73 73 PRO C C 174.779 . . 314 73 73 PRO CB C 30.973 . . 315 74 74 THR H H 8.047 . . 316 74 74 THR C C 175.313 . . 317 74 74 THR N N 110.448 . . 318 75 75 GLU H H 9.027 . . 319 75 75 GLU C C 178.090 . . 320 75 75 GLU N N 118.872 . . 321 76 76 LYS H H 7.811 . . 322 76 76 LYS C C 177.032 . . 323 76 76 LYS CB C 33.268 . . 324 76 76 LYS N N 113.795 . . 325 77 77 ASP H H 7.162 . . 326 77 77 ASP C C 175.237 . . 327 77 77 ASP CB C 42.621 . . 328 77 77 ASP N N 118.353 . . 329 78 78 GLU H H 8.614 . . 330 78 78 GLU C C 175.029 . . 331 78 78 GLU CB C 31.779 . . 332 78 78 GLU N N 123.570 . . 333 79 79 TYR H H 9.598 . . 334 79 79 TYR C C 175.450 . . 335 79 79 TYR CB C 42.115 . . 336 79 79 TYR N N 124.577 . . 337 80 80 ALA H H 8.784 . . 338 80 80 ALA HB H 1.229 . . 339 80 80 ALA C C 173.699 . . 340 80 80 ALA CB C 23.159 . . 341 80 80 ALA N N 121.486 . . 342 81 81 CYS H H 9.089 . . 343 81 81 CYS C C 171.132 . . 344 81 81 CYS CB C 42.837 . . 345 81 81 CYS N N 120.443 . . 346 82 82 ARG H H 9.330 . . 347 82 82 ARG C C 174.067 . . 348 82 82 ARG CB C 32.728 . . 349 82 82 ARG N N 128.882 . . 350 83 83 VAL H H 9.045 . . 351 83 83 VAL HG1 H 0.572 . . 352 83 83 VAL HG2 H 0.788 . . 353 83 83 VAL C C 173.351 . . 354 83 83 VAL CB C 34.925 . . 355 83 83 VAL CG1 C 21.383 . . 356 83 83 VAL CG2 C 23.020 . . 357 83 83 VAL N N 128.370 . . 358 84 84 ASN H H 8.991 . . 359 84 84 ASN C C 172.825 . . 360 84 84 ASN CB C 40.953 . . 361 84 84 ASN N N 123.715 . . 362 85 85 HIS H H 7.661 . . 363 85 85 HIS C C 175.225 . . 364 85 85 HIS CB C 35.296 . . 365 85 85 HIS N N 122.914 . . 366 86 86 VAL H H 8.026 . . 367 86 86 VAL HG1 H 0.564 . . 368 86 86 VAL HG2 H 0.844 . . 369 86 86 VAL C C 175.360 . . 370 86 86 VAL CB C 30.240 . . 371 86 86 VAL CG1 C 19.430 . . 372 86 86 VAL CG2 C 20.551 . . 373 86 86 VAL N N 125.499 . . 374 87 87 THR H H 7.383 . . 375 87 87 THR C C 174.681 . . 376 87 87 THR N N 110.774 . . 377 88 88 LEU H H 8.031 . . 378 88 88 LEU HD1 H 0.938 . . 379 88 88 LEU HD2 H 0.955 . . 380 88 88 LEU C C 177.179 . . 381 88 88 LEU CB C 41.789 . . 382 88 88 LEU CD1 C 26.417 . . 383 88 88 LEU CD2 C 23.161 . . 384 88 88 LEU N N 123.842 . . 385 89 89 SER C C 174.207 . . 386 89 89 SER CB C 62.663 . . 387 90 90 GLN H H 7.474 . . 388 90 90 GLN C C 171.984 . . 389 90 90 GLN CB C 28.947 . . 390 90 90 GLN N N 117.642 . . 391 91 91 PRO C C 175.913 . . 392 91 91 PRO CB C 30.834 . . 393 92 92 LYS H H 8.767 . . 394 92 92 LYS C C 174.702 . . 395 92 92 LYS CB C 34.245 . . 396 92 92 LYS N N 125.961 . . 397 93 93 ILE H H 8.522 . . 398 93 93 ILE HD1 H 0.737 . . 399 93 93 ILE C C 175.899 . . 400 93 93 ILE CB C 38.046 . . 401 93 93 ILE CD1 C 12.963 . . 402 93 93 ILE N N 125.797 . . 403 94 94 VAL H H 8.992 . . 404 94 94 VAL HG1 H 1.071 . . 405 94 94 VAL HG2 H 0.917 . . 406 94 94 VAL C C 175.368 . . 407 94 94 VAL CB C 33.026 . . 408 94 94 VAL CG1 C 21.400 . . 409 94 94 VAL CG2 C 21.535 . . 410 94 94 VAL N N 129.978 . . 411 95 95 LYS H H 8.869 . . 412 95 95 LYS C C 176.592 . . 413 95 95 LYS CB C 32.435 . . 414 95 95 LYS N N 128.251 . . 415 96 96 TRP H H 9.044 . . 416 96 96 TRP C C 173.953 . . 417 96 96 TRP CB C 27.530 . . 418 96 96 TRP N N 123.356 . . 419 97 97 ASP H H 8.279 . . 420 97 97 ASP C C 175.543 . . 421 97 97 ASP CB C 42.563 . . 422 97 97 ASP N N 132.593 . . 423 98 98 ARG H H 7.572 . . 424 98 98 ARG C C 175.709 . . 425 98 98 ARG CB C 29.328 . . 426 98 98 ARG N N 122.406 . . 427 99 99 ASP H H 8.395 . . 428 99 99 ASP C C 173.897 . . 429 99 99 ASP CB C 40.944 . . 430 99 99 ASP N N 120.137 . . 431 100 100 MET H H 8.087 . . 432 100 100 MET C C 178.874 . . 433 100 100 MET CB C 36.218 . . 434 100 100 MET N N 123.294 . . stop_ save_