data_27437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13CA, 13CB and 15N chemical shift assignments of b2-microglobulin and a-chain of the neonatal Fc receptor ; _BMRB_accession_number 27437 _BMRB_flat_file_name bmr27437.str _Entry_type original _Submission_date 2018-03-29 _Accession_date 2018-03-29 _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 Stoeppler Daniel . . 2 Oschkinat Hartmut . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 "13C chemical shifts" 173 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-23 original BMRB . stop_ _Original_release_date 2018-03-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Insight into Small Molecule Binding to the Neonatal Fc Receptor by X-ray Crystallography and 100 kHz Magic-Angle-Spinning NMR ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stoeppler Daniel . . 2 Macpherson Alex . . 3 Smith-Penzel Susanne . . 4 Basse Nicolas . . 5 Lecomte Fabien . . 6 Deboves Herv . . 7 Taylor Richard D. . 8 Norman Tim . . 9 Porter John . . 10 Waters Lorna . . 11 Westwood Marta . . 12 Cossins Ben . . 13 Cain Katharine . . 14 White James . . 15 Griffin Robert . . 16 Prosser Christine . . 17 Kelm Sebastian . . 18 Sullivan Amy H. . 19 'Fox III' David . . 20 Carr Mark . . 21 Henry Alistair . . 22 Taylor Richard . . 23 Meier Beat H. . 24 Oschkinat Hartmut . . 25 Lawson Alastair . . stop_ _Journal_abbreviation 'PLOS Biology' _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 FcRn _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label a-chain $a-chain b2-microglobulin $b2-microglobulin 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_a-chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common a-chain _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 274 _Mol_residue_sequence ; AESHLSLLYHLTAVSSPAPG TPAFWVSGWLGPQQYLSYNS LRGEAEPCGAWVWENQVSWY WEKETTDLRIKEKLFLEAFK ALGGKGPYTLQGLLGCELGP DNTSVPTAKFALNGEEFMNF DLKQGTWGGDWPEALAISQR WQQQDKAANKELTFLLFSCP HRLREHLERGRGNLEWKEPP SMRLKARPSSPGFSVLTCSA FSFYPPELQLRFLRNGLAAG TGQGDFGPNSDGSFHASSSL TVKSGDEHHYCCIVQHAGLA QPLRVELESPAKSS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 SER 4 HIS 5 LEU 6 SER 7 LEU 8 LEU 9 TYR 10 HIS 11 LEU 12 THR 13 ALA 14 VAL 15 SER 16 SER 17 PRO 18 ALA 19 PRO 20 GLY 21 THR 22 PRO 23 ALA 24 PHE 25 TRP 26 VAL 27 SER 28 GLY 29 TRP 30 LEU 31 GLY 32 PRO 33 GLN 34 GLN 35 TYR 36 LEU 37 SER 38 TYR 39 ASN 40 SER 41 LEU 42 ARG 43 GLY 44 GLU 45 ALA 46 GLU 47 PRO 48 CYS 49 GLY 50 ALA 51 TRP 52 VAL 53 TRP 54 GLU 55 ASN 56 GLN 57 VAL 58 SER 59 TRP 60 TYR 61 TRP 62 GLU 63 LYS 64 GLU 65 THR 66 THR 67 ASP 68 LEU 69 ARG 70 ILE 71 LYS 72 GLU 73 LYS 74 LEU 75 PHE 76 LEU 77 GLU 78 ALA 79 PHE 80 LYS 81 ALA 82 LEU 83 GLY 84 GLY 85 LYS 86 GLY 87 PRO 88 TYR 89 THR 90 LEU 91 GLN 92 GLY 93 LEU 94 LEU 95 GLY 96 CYS 97 GLU 98 LEU 99 GLY 100 PRO 101 ASP 102 ASN 103 THR 104 SER 105 VAL 106 PRO 107 THR 108 ALA 109 LYS 110 PHE 111 ALA 112 LEU 113 ASN 114 GLY 115 GLU 116 GLU 117 PHE 118 MET 119 ASN 120 PHE 121 ASP 122 LEU 123 LYS 124 GLN 125 GLY 126 THR 127 TRP 128 GLY 129 GLY 130 ASP 131 TRP 132 PRO 133 GLU 134 ALA 135 LEU 136 ALA 137 ILE 138 SER 139 GLN 140 ARG 141 TRP 142 GLN 143 GLN 144 GLN 145 ASP 146 LYS 147 ALA 148 ALA 149 ASN 150 LYS 151 GLU 152 LEU 153 THR 154 PHE 155 LEU 156 LEU 157 PHE 158 SER 159 CYS 160 PRO 161 HIS 162 ARG 163 LEU 164 ARG 165 GLU 166 HIS 167 LEU 168 GLU 169 ARG 170 GLY 171 ARG 172 GLY 173 ASN 174 LEU 175 GLU 176 TRP 177 LYS 178 GLU 179 PRO 180 PRO 181 SER 182 MET 183 ARG 184 LEU 185 LYS 186 ALA 187 ARG 188 PRO 189 SER 190 SER 191 PRO 192 GLY 193 PHE 194 SER 195 VAL 196 LEU 197 THR 198 CYS 199 SER 200 ALA 201 PHE 202 SER 203 PHE 204 TYR 205 PRO 206 PRO 207 GLU 208 LEU 209 GLN 210 LEU 211 ARG 212 PHE 213 LEU 214 ARG 215 ASN 216 GLY 217 LEU 218 ALA 219 ALA 220 GLY 221 THR 222 GLY 223 GLN 224 GLY 225 ASP 226 PHE 227 GLY 228 PRO 229 ASN 230 SER 231 ASP 232 GLY 233 SER 234 PHE 235 HIS 236 ALA 237 SER 238 SER 239 SER 240 LEU 241 THR 242 VAL 243 LYS 244 SER 245 GLY 246 ASP 247 GLU 248 HIS 249 HIS 250 TYR 251 CYS 252 CYS 253 ILE 254 VAL 255 GLN 256 HIS 257 ALA 258 GLY 259 LEU 260 ALA 261 GLN 262 PRO 263 LEU 264 ARG 265 VAL 266 GLU 267 LEU 268 GLU 269 SER 270 PRO 271 ALA 272 LYS 273 SER 274 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_b2-microglobulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common b2-microglobulin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 99 _Mol_residue_sequence ; IQRTPKIQVYSRHPAENGKS NFLNCYVSGFHPSDIEVDLL KNGERIEKVEHSDLSFSKDW SFYLLYYTEFTPTEKDEYAC RVNHVTLSQPKIVKWDRDM ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 GLN 3 ARG 4 THR 5 PRO 6 LYS 7 ILE 8 GLN 9 VAL 10 TYR 11 SER 12 ARG 13 HIS 14 PRO 15 ALA 16 GLU 17 ASN 18 GLY 19 LYS 20 SER 21 ASN 22 PHE 23 LEU 24 ASN 25 CYS 26 TYR 27 VAL 28 SER 29 GLY 30 PHE 31 HIS 32 PRO 33 SER 34 ASP 35 ILE 36 GLU 37 VAL 38 ASP 39 LEU 40 LEU 41 LYS 42 ASN 43 GLY 44 GLU 45 ARG 46 ILE 47 GLU 48 LYS 49 VAL 50 GLU 51 HIS 52 SER 53 ASP 54 LEU 55 SER 56 PHE 57 SER 58 LYS 59 ASP 60 TRP 61 SER 62 PHE 63 TYR 64 LEU 65 LEU 66 TYR 67 TYR 68 THR 69 GLU 70 PHE 71 THR 72 PRO 73 THR 74 GLU 75 LYS 76 ASP 77 GLU 78 TYR 79 ALA 80 CYS 81 ARG 82 VAL 83 ASN 84 HIS 85 VAL 86 THR 87 LEU 88 SER 89 GLN 90 PRO 91 LYS 92 ILE 93 VAL 94 LYS 95 TRP 96 ASP 97 ARG 98 ASP 99 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 $a-chain Human 9606 Eukaryota Metazoa Homo sapiens $b2-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 $a-chain 'recombinant technology' . . . . pMFcRnECD-B2M-Neo $b2-microglobulin 'recombinant technology' . . . . pMFcRnECD-B2M-Neo stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'gel solid' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $b2-microglobulin 550 uM 100 1000 '[U-100% 13C; U-100% 15N]' $a-chain 550 uM 100 1000 '[U-100% 13C; U-100% 15N]' NaCl 100 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 100 . mM pH 7.4 . pH pressure 1 . atm temperature 283 . 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 '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name b2-microglobulin _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 3 3 ARG H H 9.56 . 1 2 3 3 ARG CA C 55.14 . 1 3 3 3 ARG CB C 34.45 . 1 4 3 3 ARG N N 122.24 . 1 5 5 5 PRO CA C 62.56 . 1 6 6 6 LYS H H 9.38 . 1 7 6 6 LYS CA C 55.82 . 1 8 6 6 LYS CB C 33.30 . 1 9 6 6 LYS N N 124.58 . 1 10 7 7 ILE H H 8.51 . 1 11 7 7 ILE CA C 61.47 . 1 12 7 7 ILE N N 124.54 . 1 13 11 11 SER H H 9.49 . 1 14 11 11 SER CA C 56.68 . 1 15 11 11 SER CB C 66.72 . 1 16 11 11 SER N N 117.98 . 1 17 12 12 ARG H H 8.93 . 1 18 12 12 ARG CA C 60.60 . 1 19 12 12 ARG CB C 34.35 . 1 20 12 12 ARG N N 122.56 . 1 21 13 13 HIS H H 8.24 . 1 22 13 13 HIS CA C 51.36 . 1 23 13 13 HIS N N 113.63 . 1 24 15 15 ALA H H 9.20 . 1 25 15 15 ALA CA C 53.57 . 1 26 15 15 ALA CB C 19.57 . 1 27 15 15 ALA N N 127.28 . 1 28 16 16 GLU H H 9.02 . 1 29 16 16 GLU CA C 54.74 . 1 30 16 16 GLU CB C 32.44 . 1 31 16 16 GLU N N 125.30 . 1 32 17 17 ASN H H 8.86 . 1 33 17 17 ASN CA C 54.37 . 1 34 17 17 ASN CB C 37.07 . 1 35 17 17 ASN N N 123.30 . 1 36 18 18 GLY H H 8.82 . 1 37 18 18 GLY CA C 45.48 . 1 38 18 18 GLY N N 109.15 . 1 39 19 19 LYS H H 7.96 . 1 40 19 19 LYS CA C 54.09 . 1 41 19 19 LYS CB C 33.54 . 1 42 19 19 LYS N N 121.44 . 1 43 20 20 SER H H 8.53 . 1 44 20 20 SER CA C 59.51 . 1 45 20 20 SER CB C 63.14 . 1 46 20 20 SER N N 120.56 . 1 47 21 21 ASN H H 8.97 . 1 48 21 21 ASN CA C 50.68 . 1 49 21 21 ASN CB C 42.14 . 1 50 21 21 ASN N N 127.05 . 1 51 22 22 PHE H H 10.45 . 1 52 22 22 PHE CA C 57.62 . 1 53 22 22 PHE CB C 43.93 . 1 54 22 22 PHE N N 119.97 . 1 55 23 23 LEU H H 8.98 . 1 56 23 23 LEU CA C 53.26 . 1 57 23 23 LEU CB C 41.66 . 1 58 23 23 LEU N N 125.95 . 1 59 24 24 ASN H H 8.26 . 1 60 24 24 ASN CA C 51.29 . 1 61 24 24 ASN CB C 41.37 . 1 62 24 24 ASN N N 121.45 . 1 63 25 25 CYS H H 9.68 . 1 64 25 25 CYS CA C 53.76 . 1 65 25 25 CYS CB C 41.69 . 1 66 25 25 CYS N N 120.46 . 1 67 26 26 TYR H H 9.59 . 1 68 26 26 TYR CA C 55.16 . 1 69 26 26 TYR CB C 41.09 . 1 70 26 26 TYR N N 129.31 . 1 71 27 27 VAL H H 8.93 . 1 72 27 27 VAL CA C 59.74 . 1 73 27 27 VAL CB C 33.18 . 1 74 27 27 VAL N N 130.58 . 1 75 28 28 SER H H 9.13 . 1 76 28 28 SER CA C 57.36 . 1 77 28 28 SER CB C 67.70 . 1 78 28 28 SER N N 118.43 . 1 79 29 29 GLY H H 8.32 . 1 80 29 29 GLY CA C 46.25 . 1 81 29 29 GLY N N 108.09 . 1 82 33 33 SER CA C 61.83 . 1 83 34 34 ASP H H 7.45 . 1 84 34 34 ASP CA C 54.91 . 1 85 34 34 ASP CB C 40.57 . 1 86 34 34 ASP N N 119.89 . 1 87 35 35 ILE H H 8.08 . 1 88 35 35 ILE CA C 60.64 . 1 89 35 35 ILE CB C 41.24 . 1 90 35 35 ILE N N 124.40 . 1 91 36 36 GLU H H 8.07 . 1 92 36 36 GLU CA C 54.97 . 1 93 36 36 GLU CB C 32.39 . 1 94 36 36 GLU N N 126.15 . 1 95 38 38 ASP H H 8.90 . 1 96 38 38 ASP CA C 52.57 . 1 97 38 38 ASP CB C 46.09 . 1 98 38 38 ASP N N 122.40 . 1 99 39 39 LEU H H 9.25 . 1 100 39 39 LEU CA C 53.77 . 1 101 39 39 LEU CB C 44.07 . 1 102 39 39 LEU N N 121.36 . 1 103 40 40 LEU H H 9.01 . 1 104 40 40 LEU CA C 52.92 . 1 105 40 40 LEU CB C 45.83 . 1 106 40 40 LEU N N 120.26 . 1 107 41 41 LYS H H 8.89 . 1 108 41 41 LYS CA C 54.13 . 1 109 41 41 LYS CB C 34.18 . 1 110 41 41 LYS N N 121.02 . 1 111 42 42 ASN H H 9.85 . 1 112 42 42 ASN CA C 54.51 . 1 113 42 42 ASN CB C 37.26 . 1 114 42 42 ASN N N 128.40 . 1 115 43 43 GLY H H 8.92 . 1 116 43 43 GLY CA C 45.37 . 1 117 43 43 GLY N N 102.37 . 1 118 44 44 GLU H H 7.86 . 1 119 44 44 GLU CA C 54.23 . 1 120 44 44 GLU CB C 31.77 . 1 121 44 44 GLU N N 120.79 . 1 122 45 45 ARG H H 8.83 . 1 123 45 45 ARG CA C 57.92 . 1 124 45 45 ARG CB C 30.50 . 1 125 45 45 ARG N N 124.58 . 1 126 46 46 ILE H H 8.86 . 1 127 46 46 ILE CA C 61.90 . 1 128 46 46 ILE N N 128.71 . 1 129 47 47 GLU H H 8.59 . 1 130 47 47 GLU CA C 58.28 . 1 131 47 47 GLU CB C 30.74 . 1 132 47 47 GLU N N 126.58 . 1 133 48 48 LYS H H 8.10 . 1 134 48 48 LYS CA C 54.96 . 1 135 48 48 LYS N N 119.77 . 1 136 49 49 VAL H H 7.90 . 1 137 49 49 VAL CA C 55.75 . 1 138 49 49 VAL CB C 36.43 . 1 139 49 49 VAL N N 122.35 . 1 140 50 50 GLU H H 8.42 . 1 141 50 50 GLU CA C 54.17 . 1 142 50 50 GLU CB C 33.17 . 1 143 50 50 GLU N N 124.54 . 1 144 51 51 HIS H H 8.08 . 1 145 51 51 HIS CA C 53.67 . 1 146 51 51 HIS CB C 30.36 . 1 147 51 51 HIS N N 110.72 . 1 148 52 52 SER H H 9.22 . 1 149 52 52 SER CA C 57.69 . 1 150 52 52 SER CB C 66.74 . 1 151 52 52 SER N N 117.59 . 1 152 63 63 TYR CA C 57.78 . 1 153 64 64 LEU H H 9.23 . 1 154 64 64 LEU CA C 54.88 . 1 155 64 64 LEU N N 120.50 . 1 156 65 65 LEU CA C 55.48 . 1 157 66 66 TYR H H 9.17 . 1 158 66 66 TYR CA C 58.02 . 1 159 66 66 TYR CB C 42.14 . 1 160 66 66 TYR N N 127.18 . 1 161 67 67 TYR H H 8.91 . 1 162 67 67 TYR CA C 55.99 . 1 163 67 67 TYR CB C 40.95 . 1 164 67 67 TYR N N 116.18 . 1 165 68 68 THR H H 8.35 . 1 166 68 68 THR CA C 59.96 . 1 167 68 68 THR CB C 70.33 . 1 168 68 68 THR N N 111.77 . 1 169 69 69 GLU H H 8.60 . 1 170 69 69 GLU CA C 56.82 . 1 171 69 69 GLU CB C 29.83 . 1 172 69 69 GLU N N 130.26 . 1 173 70 70 PHE H H 8.81 . 1 174 70 70 PHE CA C 55.32 . 1 175 70 70 PHE CB C 41.35 . 1 176 70 70 PHE N N 126.02 . 1 177 71 71 THR H H 8.47 . 1 178 71 71 THR CA C 58.92 . 1 179 71 71 THR CB C 70.18 . 1 180 71 71 THR N N 117.52 . 1 181 72 72 PRO CA C 63.15 . 1 182 73 73 THR H H 8.03 . 1 183 73 73 THR CA C 60.28 . 1 184 73 73 THR CB C 73.11 . 1 185 73 73 THR N N 110.49 . 1 186 74 74 GLU H H 9.14 . 1 187 74 74 GLU CA C 58.94 . 1 188 74 74 GLU CB C 29.86 . 1 189 74 74 GLU N N 119.15 . 1 190 75 75 LYS H H 7.88 . 1 191 75 75 LYS CA C 56.49 . 1 192 75 75 LYS CB C 33.99 . 1 193 75 75 LYS N N 113.75 . 1 194 76 76 ASP H H 7.12 . 1 195 76 76 ASP CA C 55.37 . 1 196 76 76 ASP CB C 43.44 . 1 197 76 76 ASP N N 117.95 . 1 198 77 77 GLU H H 8.64 . 1 199 77 77 GLU CA C 54.77 . 1 200 77 77 GLU CB C 32.70 . 1 201 77 77 GLU N N 122.68 . 1 202 78 78 TYR H H 9.49 . 1 203 78 78 TYR CA C 56.84 . 1 204 78 78 TYR CB C 43.39 . 1 205 78 78 TYR N N 123.17 . 1 206 79 79 ALA H H 8.89 . 1 207 79 79 ALA CA C 50.97 . 1 208 79 79 ALA CB C 23.93 . 1 209 79 79 ALA N N 121.40 . 1 210 80 80 CYS H H 9.18 . 1 211 80 80 CYS CA C 53.02 . 1 212 80 80 CYS CB C 43.46 . 1 213 80 80 CYS N N 120.13 . 1 214 81 81 ARG H H 9.45 . 1 215 81 81 ARG CA C 53.83 . 1 216 81 81 ARG CB C 34.14 . 1 217 81 81 ARG N N 128.39 . 1 218 82 82 VAL H H 9.11 . 1 219 82 82 VAL CA C 60.27 . 1 220 82 82 VAL CB C 36.27 . 1 221 82 82 VAL N N 128.30 . 1 222 83 83 ASN H H 9.09 . 1 223 83 83 ASN CA C 51.00 . 1 224 83 83 ASN CB C 41.69 . 1 225 83 83 ASN N N 123.10 . 1 226 84 84 HIS H H 7.83 . 1 227 84 84 HIS CA C 56.84 . 1 228 84 84 HIS N N 122.40 . 1 229 85 85 VAL H H 8.23 . 1 230 85 85 VAL CA C 64.59 . 1 231 85 85 VAL CB C 30.99 . 1 232 85 85 VAL N N 126.03 . 1 233 86 86 THR H H 7.52 . 1 234 86 86 THR CA C 63.34 . 1 235 86 86 THR CB C 69.90 . 1 236 86 86 THR N N 110.75 . 1 237 87 87 LEU H H 8.02 . 1 238 87 87 LEU CA C 53.48 . 1 239 87 87 LEU N N 123.24 . 1 240 91 91 LYS H H 8.87 . 1 241 91 91 LYS CA C 54.67 . 1 242 91 91 LYS CB C 35.41 . 1 243 91 91 LYS N N 125.22 . 1 244 92 92 ILE H H 8.59 . 1 245 92 92 ILE CA C 60.51 . 1 246 92 92 ILE CB C 39.25 . 1 247 92 92 ILE N N 124.73 . 1 248 93 93 VAL H H 9.06 . 1 249 93 93 VAL CA C 61.52 . 1 250 93 93 VAL CB C 34.45 . 1 251 93 93 VAL N N 129.45 . 1 252 94 94 LYS H H 8.88 . 1 253 94 94 LYS CA C 56.47 . 1 254 94 94 LYS CB C 33.52 . 1 255 94 94 LYS N N 127.70 . 1 256 95 95 TRP H H 8.79 . 1 257 95 95 TRP CA C 57.03 . 1 258 95 95 TRP CB C 28.49 . 1 259 95 95 TRP N N 122.20 . 1 260 96 96 ASP H H 8.66 . 1 261 96 96 ASP CA C 52.74 . 1 262 96 96 ASP N N 132.16 . 1 263 98 98 ASP H H 8.31 . 1 264 98 98 ASP CA C 55.25 . 1 265 98 98 ASP N N 121.07 . 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name a-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 32 32 PRO CA C 64.16 . 1 2 33 33 GLN H H 7.31 . 1 3 33 33 GLN CA C 58.37 . 1 4 33 33 GLN CB C 28.06 . 1 5 33 33 GLN N N 117.52 . 1 6 34 34 GLN H H 7.59 . 1 7 34 34 GLN CA C 55.91 . 1 8 34 34 GLN CB C 30.37 . 1 9 34 34 GLN N N 115.00 . 1 10 35 35 TYR H H 7.33 . 1 11 35 35 TYR CA C 54.54 . 1 12 35 35 TYR CB C 37.55 . 1 13 35 35 TYR N N 121.73 . 1 14 36 36 LEU H H 9.96 . 1 15 36 36 LEU CA C 56.49 . 1 16 36 36 LEU CB C 44.95 . 1 17 36 36 LEU N N 127.22 . 1 18 37 37 SER H H 8.13 . 1 19 37 37 SER CA C 55.36 . 1 20 37 37 SER CB C 62.56 . 1 21 37 37 SER N N 119.18 . 1 22 38 38 TYR H H 6.51 . 1 23 38 38 TYR CA C 58.68 . 1 24 38 38 TYR CB C 37.11 . 1 25 38 38 TYR N N 111.44 . 1 26 39 39 ASN H H 7.37 . 1 27 39 39 ASN CA C 53.30 . 1 28 39 39 ASN CB C 39.64 . 1 29 39 39 ASN N N 116.41 . 1 30 40 40 SER H H 9.09 . 1 31 40 40 SER CA C 60.52 . 1 32 40 40 SER CB C 63.30 . 1 33 40 40 SER N N 119.41 . 1 34 41 41 LEU H H 8.80 . 1 35 41 41 LEU CA C 52.64 . 1 36 41 41 LEU CB C 46.11 . 1 37 41 41 LEU N N 122.35 . 1 38 47 47 PRO CA C 61.99 . 1 39 48 48 CYS H H 9.71 . 1 40 48 48 CYS CA C 53.17 . 1 41 48 48 CYS CB C 42.07 . 1 42 48 48 CYS N N 131.78 . 1 43 49 49 GLY H H 10.28 . 1 44 49 49 GLY CA C 45.58 . 1 45 49 49 GLY N N 107.51 . 1 46 50 50 ALA H H 7.86 . 1 47 50 50 ALA CA C 54.20 . 1 48 50 50 ALA CB C 20.06 . 1 49 50 50 ALA N N 121.24 . 1 50 51 51 TRP H H 8.18 . 1 51 51 51 TRP CA C 57.97 . 1 52 51 51 TRP CB C 31.97 . 1 53 51 51 TRP N N 123.01 . 1 54 52 52 VAL H H 9.62 . 1 55 52 52 VAL CA C 60.33 . 1 56 52 52 VAL CB C 37.90 . 1 57 52 52 VAL N N 119.48 . 1 58 53 53 TRP H H 7.51 . 1 59 53 53 TRP CA C 53.12 . 1 60 53 53 TRP CB C 29.73 . 1 61 53 53 TRP N N 117.27 . 1 62 54 54 GLU H H 7.87 . 1 63 54 54 GLU CA C 55.52 . 1 64 54 54 GLU CB C 25.88 . 1 65 54 54 GLU N N 112.12 . 1 66 125 125 GLY CA C 45.20 . 1 67 126 126 THR H H 8.05 . 1 68 126 126 THR CA C 59.17 . 1 69 126 126 THR CB C 69.39 . 1 70 126 126 THR N N 112.03 . 1 71 228 228 PRO CA C 61.44 . 1 72 229 229 ASN H H 8.91 . 1 73 229 229 ASN CA C 55.06 . 1 74 229 229 ASN CB C 35.26 . 1 75 229 229 ASN N N 126.05 . 1 76 230 230 SER H H 8.28 . 1 77 230 230 SER CA C 59.52 . 1 78 230 230 SER CB C 63.61 . 1 79 230 230 SER N N 117.31 . 1 80 231 231 ASP H H 9.40 . 1 81 231 231 ASP CA C 57.21 . 1 82 231 231 ASP CB C 42.33 . 1 83 231 231 ASP N N 127.73 . 1 84 232 232 GLY H H 8.48 . 1 85 232 232 GLY CA C 46.22 . 1 86 232 232 GLY N N 104.53 . 1 stop_ save_