data_25711 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of the HLA-B2705 heavy chain in complex with the peptide TIS ; _BMRB_accession_number 25711 _BMRB_flat_file_name bmr25711.str _Entry_type original _Submission_date 2015-07-15 _Accession_date 2015-07-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone H and NH, as well as CA chemical shifts of the HLA-B2705 heavy chain in complex with the peptide TIS (RRLPIFSRL, derived from epidermal growth factor response factor 1). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ballaschk Martin . . 2 Schmieder Peter . . 3 Ziegler Andreas . . 4 Diehl Anne . . 5 Uchanska-Ziegler Barbara . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 251 "13C chemical shifts" 251 "15N chemical shifts" 251 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25713 HLA-B2709_pVIPR 25714 HLA-B2705_pVIPR 25715 HLA-B2709_TIS stop_ _Original_release_date 2015-12-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of HLA-b27:05 and :09 complexed with TIS and pVIPR by NMR ; _Citation_status 'in preparation' _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 Ballaschk Martin . . 2 Ziegler Andreas . . 3 Uchanska-Ziegler Barbara . . 4 Diehl Anne . . 5 Schmieder Peter . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HLA-B2705_TIS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 05t.hc $05_heavy_chain 05t.b2m $b2m 05t.TIS $TIS stop_ _System_molecular_weight 0 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_05_heavy_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 05_heavy_chain _Molecular_mass 33798.1104 _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 292 _Mol_residue_sequence ; MAHHHHHHVDDDDKIGSHSM RYFHTSVSRPGRGEPRFITV GYVDDTLFVRFDSDAASPRE EPRAPWIEQEGPEYWDRETQ ICKAKAQTDREDLRTLLRYY NQSEAGSHTLQNMYGCDVGP DGRLLRGYHQDAYDGKDYIA LNEDLSSWTAADTAAQITQR KWEAARVAEQLRAYLEGECV EWLRRYLENGKETLQRADPP KTHVTHHPISDHEATLRCWA LGFYPAEITLTWQRDGEDQT QDTELVETRPAGDRTFQKWA AVVVPSGEEQRYTCHVQHEG LPKPLTLRWEPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -14 MET 2 -13 ALA 3 -12 HIS 4 -11 HIS 5 -10 HIS 6 -9 HIS 7 -8 HIS 8 -7 HIS 9 -6 VAL 10 -5 ASP 11 -4 ASP 12 -3 ASP 13 -2 ASP 14 -1 LYS 15 0 ILE 16 1 GLY 17 2 SER 18 3 HIS 19 4 SER 20 5 MET 21 6 ARG 22 7 TYR 23 8 PHE 24 9 HIS 25 10 THR 26 11 SER 27 12 VAL 28 13 SER 29 14 ARG 30 15 PRO 31 16 GLY 32 17 ARG 33 18 GLY 34 19 GLU 35 20 PRO 36 21 ARG 37 22 PHE 38 23 ILE 39 24 THR 40 25 VAL 41 26 GLY 42 27 TYR 43 28 VAL 44 29 ASP 45 30 ASP 46 31 THR 47 32 LEU 48 33 PHE 49 34 VAL 50 35 ARG 51 36 PHE 52 37 ASP 53 38 SER 54 39 ASP 55 40 ALA 56 41 ALA 57 42 SER 58 43 PRO 59 44 ARG 60 45 GLU 61 46 GLU 62 47 PRO 63 48 ARG 64 49 ALA 65 50 PRO 66 51 TRP 67 52 ILE 68 53 GLU 69 54 GLN 70 55 GLU 71 56 GLY 72 57 PRO 73 58 GLU 74 59 TYR 75 60 TRP 76 61 ASP 77 62 ARG 78 63 GLU 79 64 THR 80 65 GLN 81 66 ILE 82 67 CYS 83 68 LYS 84 69 ALA 85 70 LYS 86 71 ALA 87 72 GLN 88 73 THR 89 74 ASP 90 75 ARG 91 76 GLU 92 77 ASP 93 78 LEU 94 79 ARG 95 80 THR 96 81 LEU 97 82 LEU 98 83 ARG 99 84 TYR 100 85 TYR 101 86 ASN 102 87 GLN 103 88 SER 104 89 GLU 105 90 ALA 106 91 GLY 107 92 SER 108 93 HIS 109 94 THR 110 95 LEU 111 96 GLN 112 97 ASN 113 98 MET 114 99 TYR 115 100 GLY 116 101 CYS 117 102 ASP 118 103 VAL 119 104 GLY 120 105 PRO 121 106 ASP 122 107 GLY 123 108 ARG 124 109 LEU 125 110 LEU 126 111 ARG 127 112 GLY 128 113 TYR 129 114 HIS 130 115 GLN 131 116 ASP 132 117 ALA 133 118 TYR 134 119 ASP 135 120 GLY 136 121 LYS 137 122 ASP 138 123 TYR 139 124 ILE 140 125 ALA 141 126 LEU 142 127 ASN 143 128 GLU 144 129 ASP 145 130 LEU 146 131 SER 147 132 SER 148 133 TRP 149 134 THR 150 135 ALA 151 136 ALA 152 137 ASP 153 138 THR 154 139 ALA 155 140 ALA 156 141 GLN 157 142 ILE 158 143 THR 159 144 GLN 160 145 ARG 161 146 LYS 162 147 TRP 163 148 GLU 164 149 ALA 165 150 ALA 166 151 ARG 167 152 VAL 168 153 ALA 169 154 GLU 170 155 GLN 171 156 LEU 172 157 ARG 173 158 ALA 174 159 TYR 175 160 LEU 176 161 GLU 177 162 GLY 178 163 GLU 179 164 CYS 180 165 VAL 181 166 GLU 182 167 TRP 183 168 LEU 184 169 ARG 185 170 ARG 186 171 TYR 187 172 LEU 188 173 GLU 189 174 ASN 190 175 GLY 191 176 LYS 192 177 GLU 193 178 THR 194 179 LEU 195 180 GLN 196 181 ARG 197 182 ALA 198 183 ASP 199 184 PRO 200 185 PRO 201 186 LYS 202 187 THR 203 188 HIS 204 189 VAL 205 190 THR 206 191 HIS 207 192 HIS 208 193 PRO 209 194 ILE 210 195 SER 211 196 ASP 212 197 HIS 213 198 GLU 214 199 ALA 215 200 THR 216 201 LEU 217 202 ARG 218 203 CYS 219 204 TRP 220 205 ALA 221 206 LEU 222 207 GLY 223 208 PHE 224 209 TYR 225 210 PRO 226 211 ALA 227 212 GLU 228 213 ILE 229 214 THR 230 215 LEU 231 216 THR 232 217 TRP 233 218 GLN 234 219 ARG 235 220 ASP 236 221 GLY 237 222 GLU 238 223 ASP 239 224 GLN 240 225 THR 241 226 GLN 242 227 ASP 243 228 THR 244 229 GLU 245 230 LEU 246 231 VAL 247 232 GLU 248 233 THR 249 234 ARG 250 235 PRO 251 236 ALA 252 237 GLY 253 238 ASP 254 239 ARG 255 240 THR 256 241 PHE 257 242 GLN 258 243 LYS 259 244 TRP 260 245 ALA 261 246 ALA 262 247 VAL 263 248 VAL 264 249 VAL 265 250 PRO 266 251 SER 267 252 GLY 268 253 GLU 269 254 GLU 270 255 GLN 271 256 ARG 272 257 TYR 273 258 THR 274 259 CYS 275 260 HIS 276 261 VAL 277 262 GLN 278 263 HIS 279 264 GLU 280 265 GLY 281 266 LEU 282 267 PRO 283 268 LYS 284 269 PRO 285 270 LEU 286 271 THR 287 272 LEU 288 273 ARG 289 274 TRP 290 275 GLU 291 276 PRO 292 277 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_b2m _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common b2m _Molecular_mass 11864.3434 _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 0 MET 2 1 ILE 3 2 GLN 4 3 ARG 5 4 THR 6 5 PRO 7 6 LYS 8 7 ILE 9 8 GLN 10 9 VAL 11 10 TYR 12 11 SER 13 12 ARG 14 13 HIS 15 14 PRO 16 15 ALA 17 16 GLU 18 17 ASN 19 18 GLY 20 19 LYS 21 20 SER 22 21 ASN 23 22 PHE 24 23 LEU 25 24 ASN 26 25 CYS 27 26 TYR 28 27 VAL 29 28 SER 30 29 GLY 31 30 PHE 32 31 HIS 33 32 PRO 34 33 SER 35 34 ASP 36 35 ILE 37 36 GLU 38 37 VAL 39 38 ASP 40 39 LEU 41 40 LEU 42 41 LYS 43 42 ASN 44 43 GLY 45 44 GLU 46 45 ARG 47 46 ILE 48 47 GLU 49 48 LYS 50 49 VAL 51 50 GLU 52 51 HIS 53 52 SER 54 53 ASP 55 54 LEU 56 55 SER 57 56 PHE 58 57 SER 59 58 LYS 60 59 ASP 61 60 TRP 62 61 SER 63 62 PHE 64 63 TYR 65 64 LEU 66 65 LEU 67 66 TYR 68 67 TYR 69 68 THR 70 69 GLU 71 70 PHE 72 71 THR 73 72 PRO 74 73 THR 75 74 GLU 76 75 LYS 77 76 ASP 78 77 GLU 79 78 TYR 80 79 ALA 81 80 CYS 82 81 ARG 83 82 VAL 84 83 ASN 85 84 HIS 86 85 VAL 87 86 THR 88 87 LEU 89 88 SER 90 89 GLN 91 90 PRO 92 91 LYS 93 92 ILE 94 93 VAL 95 94 LYS 96 95 TRP 97 96 ASP 98 97 ARG 99 98 ASP 100 99 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_TIS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TIS _Molecular_mass 1160.4475 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence ; RRLPIFSRL ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 LEU 4 PRO 5 ILE 6 PHE 7 SER 8 ARG 9 LEU 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 _Variant _Gene_mnemonic $05_heavy_chain Human 9606 Eukaryota Metazoa Homo sapiens 2705 HLA-B $b2m Human 9606 Eukaryota Metazoa Homo sapiens . B2M $TIS 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 _Variant _Vector_type _Vector_name $05_heavy_chain 'recombinant technology' undefined . . BL21(DE3) Rosetta2 plasmid 'pET 46 Ek/LIC' $b2m 'recombinant technology' undefined . . K12 Xa90 plasmid pHN1+ $TIS 'chemical synthesis' undefined . . . . 'chemical synthesis' 'chemical synthesis' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TIS 0.33 mM 'natural abundance' $b2m 0.33 mM 'natural abundance' $05_heavy_chain 0.33 mM '[U-13C; U-15N; U-2H]' 'Sodium Phosphate' 10.00 mM 'natural abundance' 'Sodium Chloride' 150.00 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task assignments stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_Topspin _Saveframe_category software _Name Topspin _Version 3.2 loop_ _Vendor _Address _Electronic_address Bruker . http://www.bruker.com/ stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ save_nmrDraw _Saveframe_category software _Name nmrDraw _Version any loop_ _Vendor _Address _Electronic_address NIH . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task 'Spectrum analysis' 'Spectrum display' stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version any loop_ _Vendor _Address _Electronic_address NIH . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $1 save_ ####################### # Sample conditions # ####################### save_sample_condition1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.160 . M pH 7.500 . pH pressure 1.000 . atm temperature 310.000 . 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 external indirect . . . 0.2514495300 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.1013291180 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $1 stop_ _Sample_conditions_label $sample_condition1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 05t.hc _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 -6 9 VAL H H 8.037 0.012 1 2 -6 9 VAL N N 122.449 0.2 1 3 -5 10 ASP H H 8.505 0.008 1 4 -5 10 ASP N N 123.998 0.208 1 5 -3 12 ASP H H 8.338 0.009 1 6 -3 12 ASP N N 121.041 0.041 1 7 -2 13 ASP H H 8.272 0.002 1 8 -2 13 ASP N N 121.030 0.013 1 9 -1 14 LYS H H 8.155 0.004 1 10 -1 14 LYS N N 121.437 0.094 1 11 0 15 ILE H H 8.021 0.004 1 12 0 15 ILE N N 122.272 0.07 1 13 1 16 GLY H H 8.531 0.007 1 14 1 16 GLY CA C 45.277 . 1 15 1 16 GLY N N 113.419 0.051 1 16 2 17 SER H H 7.761 0.006 1 17 2 17 SER CA C 57.569 . 1 18 2 17 SER N N 115.009 0.063 1 19 3 18 HIS H H 8.535 0.009 1 20 3 18 HIS CA C 54.619 0.014 1 21 3 18 HIS N N 117.261 0.06 1 22 4 19 SER H H 9.497 0.001 1 23 4 19 SER CA C 56.991 0.021 1 24 4 19 SER N N 116.081 0.073 1 25 5 20 MET H H 9.182 0.004 1 26 5 20 MET N N 124.470 0.11 1 27 10 25 THR H H 8.989 0.005 1 28 10 25 THR CA C 63.520 . 1 29 10 25 THR N N 121.633 0.064 1 30 11 26 SER H H 9.588 0.004 1 31 11 26 SER CA C 58.682 0.005 1 32 11 26 SER N N 123.992 0.004 1 33 12 27 VAL H H 8.986 0.004 1 34 12 27 VAL CA C 59.734 0.015 1 35 12 27 VAL N N 123.832 0.037 1 36 13 28 SER H H 9.487 0.008 1 37 13 28 SER CA C 57.279 0.005 1 38 13 28 SER N N 122.179 0.095 1 39 14 29 ARG H H 9.650 0.013 1 40 14 29 ARG CA C 52.816 . 1 41 14 29 ARG N N 121.198 0.087 1 42 16 31 GLY H H 8.077 0.001 1 43 16 31 GLY CA C 44.648 0.009 1 44 16 31 GLY N N 107.914 0.046 1 45 17 32 ARG H H 8.480 0.001 1 46 17 32 ARG CA C 54.529 . 1 47 17 32 ARG N N 121.803 0.022 1 48 18 33 GLY H H 8.748 . 1 49 18 33 GLY CA C 45.257 . 1 50 18 33 GLY N N 103.967 . 1 51 19 34 GLU H H 8.502 0.008 1 52 19 34 GLU CA C 55.165 . 1 53 19 34 GLU N N 120.631 0.08 1 54 20 35 PRO CA C 63.705 . 1 55 21 36 ARG H H 8.638 0.009 1 56 21 36 ARG CA C 55.744 0.077 1 57 21 36 ARG N N 126.747 0.227 1 58 22 37 PHE H H 9.252 0.002 1 59 22 37 PHE CA C 56.147 0.006 1 60 22 37 PHE N N 131.099 0.104 1 61 23 38 ILE H H 8.789 0.01 1 62 23 38 ILE CA C 59.112 0.016 1 63 23 38 ILE CB C 41.841 . 1 64 23 38 ILE N N 125.920 0.166 1 65 24 39 THR H H 9.306 0.006 1 66 24 39 THR CA C 56.992 0.0 1 67 24 39 THR N N 122.587 0.137 1 68 25 40 VAL H H 8.155 0.019 1 69 25 40 VAL CA C 58.085 0.042 1 70 25 40 VAL N N 120.042 0.121 1 71 26 41 GLY H H 7.981 0.002 1 72 26 41 GLY CA C 44.630 0.001 1 73 26 41 GLY N N 108.546 0.043 1 74 27 42 TYR H H 9.625 0.002 1 75 27 42 TYR CA C 57.495 0.016 1 76 27 42 TYR N N 124.167 0.071 1 77 28 43 VAL H H 8.963 0.011 1 78 28 43 VAL CA C 62.056 0.027 1 79 28 43 VAL N N 122.443 0.065 1 80 29 44 ASP H H 9.847 0.005 1 81 29 44 ASP CA C 55.925 0.015 1 82 29 44 ASP N N 127.637 0.102 1 83 30 45 ASP H H 6.966 0.01 1 84 30 45 ASP CA C 54.706 0.007 1 85 30 45 ASP N N 120.443 0.123 1 86 31 46 THR H H 9.747 0.007 1 87 31 46 THR CA C 63.637 0.03 1 88 31 46 THR N N 121.330 0.079 1 89 32 47 LEU H H 8.726 0.009 1 90 32 47 LEU CA C 55.586 0.031 1 91 32 47 LEU N N 134.845 0.105 1 92 33 48 PHE H H 9.313 0.005 1 93 33 48 PHE CA C 56.984 0.026 1 94 33 48 PHE N N 122.526 0.177 1 95 34 49 VAL H H 6.813 0.005 1 96 34 49 VAL CA C 59.731 0.024 1 97 34 49 VAL N N 115.648 0.115 1 98 35 50 ARG H H 8.395 0.021 1 99 35 50 ARG CA C 53.555 0.029 1 100 35 50 ARG N N 114.445 0.154 1 101 36 51 PHE H H 9.154 0.001 1 102 36 51 PHE CA C 57.817 0.018 1 103 36 51 PHE N N 123.757 0.109 1 104 37 52 ASP H H 8.020 0.004 1 105 37 52 ASP CA C 51.883 0.006 1 106 37 52 ASP N N 129.392 0.165 1 107 38 53 SER H H 9.816 0.009 1 108 38 53 SER CA C 61.198 0.035 1 109 38 53 SER N N 122.932 0.088 1 110 39 54 ASP H H 8.781 0.007 1 111 39 54 ASP CA C 55.420 2.898 1 112 39 54 ASP N N 123.641 0.155 1 113 40 55 ALA H H 7.681 0.005 1 114 40 55 ALA CA C 51.731 0.034 1 115 40 55 ALA N N 124.530 0.14 1 116 41 56 ALA H H 8.401 0.018 1 117 41 56 ALA CA C 54.191 0.008 1 118 41 56 ALA N N 123.315 0.214 1 119 42 57 SER H H 8.182 0.011 1 120 42 57 SER CA C 54.732 . 1 121 42 57 SER N N 111.883 0.023 1 122 47 62 PRO CA C 61.733 . 1 123 48 63 ARG H H 8.405 0.011 1 124 48 63 ARG CA C 52.796 0.015 1 125 48 63 ARG N N 119.040 0.104 1 126 49 64 ALA H H 7.065 0.005 1 127 49 64 ALA CA C 49.203 . 1 128 49 64 ALA N N 120.304 0.108 1 129 50 65 PRO CA C 64.790 . 1 130 51 66 TRP H H 6.597 0.006 1 131 51 66 TRP CA C 55.064 0.018 1 132 51 66 TRP N N 111.741 0.048 1 133 52 67 ILE H H 6.721 0.002 1 134 52 67 ILE CA C 56.962 0.006 1 135 52 67 ILE N N 120.877 0.099 1 136 53 68 GLU H H 7.376 0.004 1 137 53 68 GLU CA C 58.990 0.034 1 138 53 68 GLU N N 122.082 0.045 1 139 54 69 GLN H H 7.530 0.002 1 140 54 69 GLN CA C 56.123 0.024 1 141 54 69 GLN N N 113.090 0.069 1 142 55 70 GLU H H 7.765 0.007 1 143 55 70 GLU CA C 56.548 0.013 1 144 55 70 GLU N N 121.005 0.097 1 145 56 71 GLY H H 8.806 0.007 1 146 56 71 GLY CA C 44.958 . 1 147 56 71 GLY N N 109.185 0.058 1 148 57 72 PRO CA C 65.618 0.069 1 149 58 73 GLU H H 9.341 0.007 1 150 58 73 GLU CA C 59.296 0.027 1 151 58 73 GLU N N 117.848 0.061 1 152 59 74 TYR H H 8.003 0.005 1 153 59 74 TYR CA C 60.480 0.66 1 154 59 74 TYR N N 124.276 0.126 1 155 60 75 TRP H H 7.125 0.004 1 156 60 75 TRP CA C 58.620 0.024 1 157 60 75 TRP N N 120.663 0.07 1 158 61 76 ASP H H 8.959 0.007 1 159 61 76 ASP CA C 57.591 0.024 1 160 61 76 ASP N N 122.723 0.074 1 161 62 77 ARG H H 7.748 0.009 1 162 62 77 ARG CA C 59.157 . 1 163 62 77 ARG N N 122.181 0.093 1 164 63 78 GLU H H 8.380 0.007 1 165 63 78 GLU CA C 58.712 0.008 1 166 63 78 GLU N N 117.787 0.102 1 167 65 80 GLN H H 8.153 0.007 1 168 65 80 GLN CA C 59.214 0.04 1 169 65 80 GLN N N 121.697 0.05 1 170 66 81 ILE H H 8.194 0.007 1 171 66 81 ILE CA C 65.562 0.002 1 172 66 81 ILE N N 122.191 0.112 1 173 67 82 CYS H H 8.140 0.028 1 174 67 82 CYS CA C 65.299 0.065 1 175 67 82 CYS N N 118.564 0.102 1 176 68 83 LYS H H 8.062 0.001 1 177 68 83 LYS CA C 59.645 0.026 1 178 68 83 LYS N N 117.013 0.044 1 179 69 84 ALA H H 7.944 0.002 1 180 69 84 ALA CA C 54.275 . 1 181 69 84 ALA N N 123.742 0.048 1 182 71 86 ALA CA C 54.964 . 1 183 72 87 GLN H H 7.475 0.008 1 184 72 87 GLN CA C 58.611 . 1 185 72 87 GLN N N 116.638 0.048 1 186 75 90 ARG H H 7.712 0.008 1 187 75 90 ARG CA C 60.127 0.03 1 188 75 90 ARG N N 118.644 0.023 1 189 76 91 GLU H H 7.500 0.007 1 190 76 91 GLU CA C 58.557 0.052 1 191 76 91 GLU N N 119.839 0.048 1 192 77 92 ASP H H 9.120 0.007 1 193 77 92 ASP CA C 57.400 . 1 194 77 92 ASP N N 123.891 0.13 1 195 78 93 LEU H H 8.788 0.006 1 196 78 93 LEU CA C 58.421 0.019 1 197 78 93 LEU N N 120.488 0.141 1 198 79 94 ARG H H 7.172 0.005 1 199 79 94 ARG CA C 59.159 0.023 1 200 79 94 ARG N N 119.073 0.073 1 201 80 95 THR H H 8.364 0.027 1 202 80 95 THR CA C 65.737 0.005 1 203 80 95 THR N N 121.143 0.222 1 204 81 96 LEU H H 8.294 0.021 1 205 81 96 LEU CA C 58.420 0.031 1 206 81 96 LEU N N 122.495 0.231 1 207 82 97 LEU H H 7.182 0.015 1 208 82 97 LEU N N 117.018 0.099 1 209 83 98 ARG H H 7.218 0.003 1 210 83 98 ARG CA C 58.340 0.033 1 211 83 98 ARG N N 117.189 0.003 1 212 84 99 TYR H H 8.640 0.003 1 213 84 99 TYR CA C 57.205 0.003 1 214 84 99 TYR N N 120.997 0.018 1 215 85 100 TYR H H 8.109 0.024 1 216 85 100 TYR CA C 59.148 0.024 1 217 85 100 TYR N N 113.712 0.09 1 218 86 101 ASN H H 7.957 0.01 1 219 86 101 ASN CA C 54.238 0.022 1 220 86 101 ASN N N 121.183 0.083 1 221 87 102 GLN H H 8.926 0.01 1 222 87 102 GLN N N 118.417 0.079 1 223 90 105 ALA CA C 52.781 . 1 224 91 106 GLY H H 7.539 0.005 1 225 91 106 GLY CA C 43.952 0.028 1 226 91 106 GLY N N 105.758 0.041 1 227 92 107 SER H H 8.050 0.004 1 228 92 107 SER CA C 57.102 0.011 1 229 92 107 SER N N 115.281 0.033 1 230 93 108 HIS H H 8.563 0.003 1 231 93 108 HIS CA C 54.668 0.009 1 232 93 108 HIS N N 124.577 0.08 1 233 94 109 THR H H 8.578 0.008 1 234 94 109 THR CA C 61.616 0.016 1 235 94 109 THR N N 114.275 0.108 1 236 95 110 LEU H H 9.865 0.008 1 237 95 110 LEU CA C 53.739 . 1 238 95 110 LEU N N 131.124 0.137 1 239 96 111 GLN CA C 53.610 . 1 240 97 112 ASN H H 9.274 0.014 1 241 97 112 ASN N N 119.058 0.059 1 242 98 113 MET CA C 57.223 . 1 243 99 114 TYR H H 8.387 0.035 1 244 99 114 TYR CA C 57.092 . 1 245 99 114 TYR N N 118.860 0.117 1 246 100 115 GLY H H 8.647 0.009 1 247 100 115 GLY CA C 45.504 0.006 1 248 100 115 GLY N N 104.428 0.028 1 249 101 116 CYS H H 8.885 0.004 1 250 101 116 CYS CA C 52.927 0.045 1 251 101 116 CYS N N 111.108 0.058 1 252 102 117 ASP H H 8.997 0.005 1 253 102 117 ASP CA C 52.379 0.013 1 254 102 117 ASP N N 121.857 0.081 1 255 103 118 VAL H H 9.557 0.003 1 256 103 118 VAL CA C 59.682 0.022 1 257 103 118 VAL N N 121.285 0.091 1 258 104 119 GLY H H 8.590 0.005 1 259 104 119 GLY CA C 44.240 . 1 260 104 119 GLY N N 111.232 0.094 1 261 105 120 PRO CA C 64.497 . 1 262 106 121 ASP H H 8.104 0.015 1 263 106 121 ASP CA C 52.612 0.017 1 264 106 121 ASP N N 115.678 0.065 1 265 107 122 GLY H H 8.409 0.001 1 266 107 122 GLY CA C 45.210 0.014 1 267 107 122 GLY N N 108.710 0.069 1 268 108 123 ARG H H 7.545 0.001 1 269 108 123 ARG CA C 54.696 0.024 1 270 108 123 ARG N N 118.862 0.107 1 271 109 124 LEU H H 8.712 0.009 1 272 109 124 LEU CA C 56.170 0.028 1 273 109 124 LEU N N 122.893 0.103 1 274 110 125 LEU H H 9.481 0.021 1 275 110 125 LEU CA C 55.513 0.017 1 276 110 125 LEU N N 129.885 0.172 1 277 111 126 ARG H H 7.357 0.002 1 278 111 126 ARG CA C 55.451 0.003 1 279 111 126 ARG N N 116.283 0.09 1 280 112 127 GLY H H 8.601 0.006 1 281 112 127 GLY CA C 43.491 0.018 1 282 112 127 GLY N N 110.649 0.025 1 283 113 128 TYR H H 8.530 0.006 1 284 113 128 TYR CA C 53.049 5.514 1 285 113 128 TYR N N 117.212 0.113 1 286 114 129 HIS H H 9.707 0.019 1 287 114 129 HIS CA C 59.238 0.044 1 288 114 129 HIS N N 119.654 0.152 1 289 115 130 GLN H H 9.908 0.002 1 290 115 130 GLN CA C 55.303 . 1 291 115 130 GLN N N 125.747 0.162 1 292 116 131 ASP H H 8.123 0.011 1 293 116 131 ASP CA C 55.011 0.01 1 294 116 131 ASP N N 121.675 0.049 1 295 117 132 ALA H H 9.103 0.011 1 296 117 132 ALA CA C 53.964 . 1 297 117 132 ALA N N 125.453 0.139 1 298 118 133 TYR CA C 54.275 0.011 1 299 119 134 ASP H H 9.782 0.008 1 300 119 134 ASP CA C 55.421 0.067 1 301 119 134 ASP N N 129.606 . 1 302 120 135 GLY H H 9.440 0.017 1 303 120 135 GLY CA C 44.141 0.026 1 304 120 135 GLY N N 102.615 0.054 1 305 121 136 LYS H H 7.374 0.002 1 306 121 136 LYS CA C 53.663 . 1 307 121 136 LYS N N 118.920 0.069 1 308 122 137 ASP H H 8.551 0.008 1 309 122 137 ASP CA C 57.797 . 1 310 122 137 ASP N N 121.666 0.033 1 311 123 138 TYR CA C 60.117 . 1 312 124 139 ILE H H 7.656 0.022 1 313 124 139 ILE CA C 60.159 0.021 1 314 124 139 ILE N N 115.094 0.132 1 315 125 140 ALA H H 8.791 0.004 1 316 125 140 ALA CA C 51.420 0.021 1 317 125 140 ALA N N 130.234 0.088 1 318 126 141 LEU H H 9.194 0.025 1 319 126 141 LEU CA C 54.727 0.026 1 320 126 141 LEU N N 126.155 0.024 1 321 127 142 ASN H H 8.825 0.015 1 322 127 142 ASN CA C 52.831 0.006 1 323 127 142 ASN N N 127.088 0.086 1 324 128 143 GLU H H 8.978 0.005 1 325 128 143 GLU CA C 58.974 0.032 1 326 128 143 GLU N N 119.774 0.086 1 327 129 144 ASP H H 7.527 0.022 1 328 129 144 ASP CA C 53.948 0.016 1 329 129 144 ASP N N 116.367 0.209 1 330 130 145 LEU H H 8.768 0.003 1 331 130 145 LEU CA C 55.484 0.012 1 332 130 145 LEU N N 117.198 0.081 1 333 131 146 SER H H 8.425 0.002 1 334 131 146 SER CA C 57.694 0.02 1 335 131 146 SER N N 109.116 0.063 1 336 132 147 SER H H 8.177 0.001 1 337 132 147 SER CA C 56.495 0.006 1 338 132 147 SER N N 117.155 0.092 1 339 133 148 TRP H H 8.600 0.016 1 340 133 148 TRP CA C 55.779 0.018 1 341 133 148 TRP N N 119.494 0.144 1 342 134 149 THR H H 9.672 0.004 1 343 134 149 THR CA C 63.070 0.033 1 344 134 149 THR N N 115.812 6.018 1 345 135 150 ALA H H 9.193 0.009 1 346 135 150 ALA CA C 50.206 0.028 1 347 135 150 ALA N N 133.969 0.155 1 348 136 151 ALA H H 8.485 0.009 1 349 136 151 ALA CA C 54.404 0.006 1 350 136 151 ALA N N 125.371 0.074 1 351 137 152 ASP H H 7.367 0.006 1 352 137 152 ASP CA C 52.591 0.004 1 353 137 152 ASP N N 114.540 0.102 1 354 138 153 THR H H 7.923 0.006 1 355 138 153 THR CA C 65.139 0.015 1 356 138 153 THR N N 109.979 0.052 1 357 139 154 ALA H H 7.797 0.007 1 358 139 154 ALA CA C 54.551 0.043 1 359 139 154 ALA N N 127.921 0.074 1 360 140 155 ALA H H 8.222 0.012 1 361 140 155 ALA CA C 53.843 0.009 1 362 140 155 ALA N N 119.099 0.163 1 363 141 156 GLN H H 7.571 0.005 1 364 141 156 GLN CA C 58.316 0.027 1 365 141 156 GLN N N 116.962 0.021 1 366 142 157 ILE H H 7.849 0.003 1 367 142 157 ILE N N 123.841 0.083 1 368 143 158 THR H H 6.875 0.012 1 369 143 158 THR CA C 56.572 . 1 370 143 158 THR N N 118.181 0.057 1 371 144 159 GLN H H 8.623 0.018 1 372 144 159 GLN CA C 61.988 3.305 1 373 144 159 GLN N N 120.807 0.137 1 374 145 160 ARG H H 7.782 0.003 1 375 145 160 ARG CA C 59.342 . 1 376 145 160 ARG N N 117.748 0.088 1 377 146 161 LYS H H 7.702 0.006 1 378 146 161 LYS CA C 59.770 0.004 1 379 146 161 LYS N N 121.344 0.012 1 380 147 162 TRP H H 9.291 0.001 1 381 147 162 TRP CA C 58.126 0.065 1 382 147 162 TRP N N 123.165 0.084 1 383 148 163 GLU H H 9.440 0.005 1 384 148 163 GLU CA C 60.025 . 1 385 148 163 GLU N N 125.930 0.08 1 386 149 164 ALA H H 7.966 0.009 1 387 149 164 ALA CA C 54.924 0.006 1 388 149 164 ALA N N 123.907 0.148 1 389 150 165 ALA H H 7.797 0.004 1 390 150 165 ALA CA C 51.596 0.01 1 391 150 165 ALA N N 117.061 0.076 1 392 151 166 ARG H H 7.915 0.003 1 393 151 166 ARG CA C 57.139 0.032 1 394 151 166 ARG N N 115.476 0.055 1 395 152 167 VAL H H 8.096 0.002 1 396 152 167 VAL CA C 66.272 0.001 1 397 152 167 VAL N N 118.899 0.092 1 398 153 168 ALA H H 9.668 0.004 1 399 153 168 ALA CA C 55.946 0.021 1 400 153 168 ALA N N 121.628 0.048 1 401 154 169 GLU H H 8.026 0.084 1 402 154 169 GLU CA C 59.496 0.022 1 403 154 169 GLU N N 116.518 0.812 1 404 155 170 GLN H H 7.435 0.004 1 405 155 170 GLN CA C 58.205 . 1 406 155 170 GLN N N 119.778 0.091 1 407 156 171 LEU CA C 57.398 . 1 408 157 172 ARG H H 9.318 0.008 1 409 157 172 ARG CA C 60.489 0.065 1 410 157 172 ARG N N 121.097 0.068 1 411 158 173 ALA H H 7.395 0.005 1 412 158 173 ALA CA C 54.646 . 1 413 158 173 ALA N N 118.336 0.132 1 414 159 174 TYR H H 7.448 0.006 1 415 159 174 TYR CA C 61.127 . 1 416 159 174 TYR N N 119.418 0.055 1 417 160 175 LEU H H 9.095 0.01 1 418 160 175 LEU CA C 57.962 0.042 1 419 160 175 LEU N N 122.497 0.046 1 420 161 176 GLU H H 8.367 0.018 1 421 161 176 GLU CA C 56.800 0.02 1 422 161 176 GLU N N 109.679 0.177 1 423 162 177 GLY H H 7.354 0.005 1 424 162 177 GLY CA C 45.492 0.011 1 425 162 177 GLY N N 108.697 0.078 1 426 163 178 GLU H H 8.598 0.012 1 427 163 178 GLU CA C 60.891 0.013 1 428 163 178 GLU N N 130.020 0.114 1 429 164 179 CYS H H 8.806 0.011 1 430 164 179 CYS CA C 61.618 0.015 1 431 164 179 CYS N N 118.085 0.073 1 432 165 180 VAL H H 6.354 0.004 1 433 165 180 VAL CA C 65.367 0.031 1 434 165 180 VAL N N 114.895 0.03 1 435 166 181 GLU H H 8.349 0.009 1 436 166 181 GLU CA C 59.046 0.021 1 437 166 181 GLU N N 120.468 0.224 1 438 167 182 TRP H H 9.079 0.02 1 439 167 182 TRP CA C 61.489 0.017 1 440 167 182 TRP N N 120.672 0.128 1 441 168 183 LEU H H 7.978 0.041 1 442 168 183 LEU CA C 59.038 0.004 1 443 168 183 LEU N N 121.261 0.132 1 444 169 184 ARG H H 8.038 0.007 1 445 169 184 ARG CA C 59.898 0.007 1 446 169 184 ARG N N 116.742 0.136 1 447 170 185 ARG H H 7.336 0.002 1 448 170 185 ARG CA C 58.744 . 1 449 170 185 ARG N N 122.049 0.087 1 450 172 187 LEU H H 8.461 0.001 1 451 172 187 LEU CA C 57.299 0.078 1 452 172 187 LEU N N 117.368 0.008 1 453 173 188 GLU H H 7.537 0.003 1 454 173 188 GLU N N 118.621 0.064 1 455 174 189 ASN H H 8.762 0.015 1 456 174 189 ASN CA C 55.279 0.001 1 457 174 189 ASN N N 121.319 0.052 1 458 175 190 GLY H H 8.753 0.012 1 459 175 190 GLY CA C 44.555 0.008 1 460 175 190 GLY N N 108.705 0.199 1 461 176 191 LYS H H 6.978 0.005 1 462 176 191 LYS CA C 60.835 0.022 1 463 176 191 LYS N N 122.828 0.082 1 464 177 192 GLU H H 8.704 0.005 1 465 177 192 GLU CA C 59.008 0.033 1 466 177 192 GLU N N 117.733 0.063 1 467 178 193 THR H H 7.665 0.005 1 468 178 193 THR CA C 61.866 0.058 1 469 178 193 THR N N 105.297 0.088 1 470 179 194 LEU H H 8.566 0.004 1 471 179 194 LEU CA C 55.922 0.003 1 472 179 194 LEU N N 120.328 0.171 1 473 180 195 GLN H H 7.540 0.007 1 474 180 195 GLN CA C 55.360 0.044 1 475 180 195 GLN N N 113.465 0.12 1 476 181 196 ARG H H 7.105 0.002 1 477 181 196 ARG CA C 54.760 0.007 1 478 181 196 ARG N N 120.860 0.065 1 479 182 197 ALA H H 8.635 0.009 1 480 182 197 ALA CA C 51.087 0.017 1 481 182 197 ALA N N 128.318 0.091 1 482 183 198 ASP H H 9.628 0.001 1 483 183 198 ASP N N 126.088 0.092 1 484 185 200 PRO CA C 61.779 . 1 485 186 201 LYS H H 9.667 0.007 1 486 186 201 LYS CA C 56.302 0.008 1 487 186 201 LYS N N 125.797 0.192 1 488 187 202 THR H H 8.475 0.02 1 489 187 202 THR CA C 59.213 0.012 1 490 187 202 THR N N 116.837 0.025 1 491 188 203 HIS H H 8.234 0.003 1 492 188 203 HIS CA C 56.174 0.028 1 493 188 203 HIS N N 116.576 0.202 1 494 189 204 VAL H H 8.797 0.023 1 495 189 204 VAL CA C 60.547 0.012 1 496 189 204 VAL N N 121.420 0.056 1 497 190 205 THR H H 9.894 0.011 1 498 190 205 THR CA C 60.436 0.019 1 499 190 205 THR N N 119.502 0.164 1 500 191 206 HIS H H 7.940 0.006 1 501 191 206 HIS CA C 55.070 0.027 1 502 191 206 HIS N N 122.792 0.097 1 503 192 207 HIS H H 8.425 0.022 1 504 192 207 HIS CA C 51.812 . 1 505 192 207 HIS N N 123.835 0.255 1 506 193 208 PRO CA C 63.802 . 1 507 194 209 ILE H H 8.581 0.009 1 508 194 209 ILE CA C 61.971 0.051 1 509 194 209 ILE N N 123.671 0.182 1 510 195 210 SER H H 8.363 0.01 1 511 195 210 SER CA C 56.475 . 1 512 195 210 SER N N 116.315 0.097 1 513 197 212 HIS H H 8.255 0.012 1 514 197 212 HIS CA C 55.894 0.034 1 515 197 212 HIS N N 114.167 0.193 1 516 198 213 GLU H H 7.474 0.007 1 517 198 213 GLU CA C 55.311 0.029 1 518 198 213 GLU N N 120.881 0.078 1 519 199 214 ALA H H 9.050 0.009 1 520 199 214 ALA CA C 50.590 0.007 1 521 199 214 ALA CB C 21.919 . 1 522 199 214 ALA N N 123.699 0.11 1 523 200 215 THR H H 8.555 0.03 1 524 200 215 THR CA C 61.763 0.026 1 525 200 215 THR N N 118.766 0.244 1 526 201 216 LEU H H 8.775 0.005 1 527 201 216 LEU CA C 52.666 0.034 1 528 201 216 LEU N N 127.037 0.062 1 529 202 217 ARG H H 9.189 0.029 1 530 202 217 ARG CA C 55.032 0.028 1 531 202 217 ARG N N 124.389 0.129 1 532 203 218 CYS H H 9.917 0.005 1 533 203 218 CYS CA C 53.469 0.016 1 534 203 218 CYS N N 128.827 0.075 1 535 204 219 TRP H H 9.422 0.016 1 536 204 219 TRP CA C 57.227 0.036 1 537 204 219 TRP N N 127.037 0.134 1 538 205 220 ALA H H 9.029 0.004 1 539 205 220 ALA CA C 50.730 0.006 1 540 205 220 ALA N N 121.109 0.008 1 541 206 221 LEU H H 9.338 0.008 1 542 206 221 LEU CA C 53.907 0.006 1 543 206 221 LEU N N 122.387 0.091 1 544 207 222 GLY H H 8.641 0.01 1 545 207 222 GLY CA C 46.864 0.008 1 546 207 222 GLY N N 111.423 0.076 1 547 208 223 PHE H H 7.554 0.003 1 548 208 223 PHE CA C 53.794 0.028 1 549 208 223 PHE N N 112.759 0.092 1 550 209 224 TYR H H 9.102 0.001 1 551 209 224 TYR CA C 58.060 . 1 552 209 224 TYR N N 120.797 0.095 1 553 210 225 PRO CA C 62.124 0.042 1 554 211 226 ALA H H 8.254 0.009 1 555 211 226 ALA CA C 54.565 0.017 1 556 211 226 ALA N N 119.790 0.068 1 557 212 227 GLU H H 7.415 0.007 1 558 212 227 GLU CA C 57.452 0.027 1 559 212 227 GLU N N 119.206 0.05 1 560 213 228 ILE H H 7.520 0.002 1 561 213 228 ILE CA C 60.581 0.026 1 562 213 228 ILE N N 124.769 0.101 1 563 214 229 THR H H 8.260 0.022 1 564 214 229 THR CA C 62.016 0.043 1 565 214 229 THR N N 120.916 0.147 1 566 215 230 LEU H H 8.670 0.015 1 567 215 230 LEU CA C 53.724 0.008 1 568 215 230 LEU N N 128.583 0.18 1 569 216 231 THR H H 8.640 0.003 1 570 216 231 THR CA C 60.181 0.025 1 571 216 231 THR N N 115.954 0.132 1 572 217 232 TRP H H 9.137 0.015 1 573 217 232 TRP CA C 56.671 0.022 1 574 217 232 TRP N N 122.968 0.153 1 575 218 233 GLN H H 9.977 0.009 1 576 218 233 GLN CA C 53.895 0.004 1 577 218 233 GLN N N 119.858 0.089 1 578 219 234 ARG H H 8.645 0.02 1 579 219 234 ARG CA C 54.352 0.022 1 580 219 234 ARG N N 121.667 0.081 1 581 220 235 ASP H H 9.362 0.022 1 582 220 235 ASP CA C 55.512 0.009 1 583 220 235 ASP N N 129.725 0.168 1 584 221 236 GLY H H 8.604 0.008 1 585 221 236 GLY CA C 45.230 0.004 1 586 221 236 GLY N N 103.998 0.038 1 587 222 237 GLU H H 7.969 0.006 1 588 222 237 GLU CA C 54.452 . 1 589 222 237 GLU N N 120.228 0.016 1 590 226 241 GLN CA C 57.456 . 1 591 227 242 ASP H H 8.023 0.004 1 592 227 242 ASP CA C 54.404 0.013 1 593 227 242 ASP N N 118.346 0.08 1 594 228 243 THR H H 7.672 0.003 1 595 228 243 THR CA C 62.393 0.024 1 596 228 243 THR N N 116.157 0.096 1 597 229 244 GLU H H 9.533 0.003 1 598 229 244 GLU CA C 55.186 0.018 1 599 229 244 GLU N N 129.379 0.1 1 600 230 245 LEU H H 8.797 0.007 1 601 230 245 LEU CA C 53.663 0.007 1 602 230 245 LEU N N 128.250 0.204 1 603 231 246 VAL H H 6.693 0.004 1 604 231 246 VAL CA C 59.056 0.036 1 605 231 246 VAL N N 116.386 0.069 1 606 232 247 GLU H H 8.319 0.01 1 607 232 247 GLU CA C 56.356 0.015 1 608 232 247 GLU N N 124.086 0.165 1 609 233 248 THR H H 8.711 0.008 1 610 233 248 THR CA C 64.371 0.016 1 611 233 248 THR N N 122.655 0.123 1 612 234 249 ARG H H 8.975 0.001 1 613 234 249 ARG CA C 50.532 . 1 614 234 249 ARG N N 125.076 0.085 1 615 235 250 PRO CA C 61.257 . 1 616 236 251 ALA H H 9.033 0.002 1 617 236 251 ALA CA C 53.309 0.011 1 618 236 251 ALA N N 125.745 0.089 1 619 237 252 GLY H H 8.623 0.007 1 620 237 252 GLY CA C 44.006 0.015 1 621 237 252 GLY N N 106.266 0.053 1 622 238 253 ASP H H 7.475 0.004 1 623 238 253 ASP CA C 52.019 0.05 1 624 238 253 ASP N N 120.148 0.106 1 625 239 254 ARG H H 7.981 0.005 1 626 239 254 ARG CA C 59.233 0.069 1 627 239 254 ARG N N 116.433 0.072 1 628 240 255 THR H H 7.767 0.004 1 629 240 255 THR CA C 60.997 0.015 1 630 240 255 THR N N 108.895 0.03 1 631 241 256 PHE H H 8.760 0.002 1 632 241 256 PHE CA C 57.358 0.008 1 633 241 256 PHE N N 119.985 0.077 1 634 242 257 GLN H H 8.711 0.002 1 635 242 257 GLN CA C 52.992 0.02 1 636 242 257 GLN N N 112.182 0.083 1 637 243 258 LYS H H 9.666 0.002 1 638 243 258 LYS CA C 57.297 0.008 1 639 243 258 LYS N N 120.892 0.091 1 640 244 259 TRP H H 6.315 0.005 1 641 244 259 TRP CA C 54.881 0.007 1 642 244 259 TRP N N 116.579 0.073 1 643 245 260 ALA H H 8.779 0.015 1 644 245 260 ALA CA C 50.395 0.013 1 645 245 260 ALA N N 119.410 0.18 1 646 246 261 ALA H H 10.783 0.005 1 647 246 261 ALA CA C 50.889 0.019 1 648 246 261 ALA N N 131.741 0.102 1 649 247 262 VAL H H 8.370 0.003 1 650 247 262 VAL CA C 59.127 0.031 1 651 247 262 VAL N N 117.799 0.089 1 652 248 263 VAL H H 8.184 0.004 1 653 248 263 VAL CA C 61.896 . 1 654 248 263 VAL N N 126.044 0.104 1 655 249 264 VAL H H 9.239 0.008 1 656 249 264 VAL CA C 56.650 . 1 657 249 264 VAL N N 124.077 0.138 1 658 250 265 PRO CA C 61.222 . 1 659 251 266 SER H H 8.111 0.027 1 660 251 266 SER CA C 59.495 0.033 1 661 251 266 SER N N 120.375 0.219 1 662 252 267 GLY H H 9.586 0.019 1 663 252 267 GLY CA C 45.154 0.015 1 664 252 267 GLY N N 117.728 0.143 1 665 253 268 GLU H H 8.221 0.005 1 666 253 268 GLU CA C 55.659 0.028 1 667 253 268 GLU N N 119.925 0.102 1 668 254 269 GLU H H 10.446 0.005 1 669 254 269 GLU CA C 62.242 0.022 1 670 254 269 GLU N N 121.338 0.091 1 671 255 270 GLN H H 9.083 0.009 1 672 255 270 GLN CA C 57.622 0.017 1 673 255 270 GLN N N 114.615 0.033 1 674 256 271 ARG H H 8.349 0.023 1 675 256 271 ARG CA C 56.877 0.026 1 676 256 271 ARG N N 118.758 0.156 1 677 257 272 TYR H H 8.078 0.003 1 678 257 272 TYR CA C 57.404 0.003 1 679 257 272 TYR N N 120.901 0.163 1 680 258 273 THR H H 9.439 0.005 1 681 258 273 THR CA C 59.064 0.036 1 682 258 273 THR N N 113.833 0.112 1 683 259 274 CYS H H 9.211 0.007 1 684 259 274 CYS CA C 51.743 0.011 1 685 259 274 CYS N N 125.486 0.096 1 686 260 275 HIS H H 9.306 0.009 1 687 260 275 HIS CA C 54.248 0.063 1 688 260 275 HIS N N 129.202 0.147 1 689 261 276 VAL H H 8.569 0.001 1 690 261 276 VAL CA C 60.520 0.042 1 691 261 276 VAL N N 125.401 0.096 1 692 262 277 GLN H H 8.578 0.002 1 693 262 277 GLN CA C 54.078 0.014 1 694 262 277 GLN N N 125.111 0.142 1 695 263 278 HIS H H 8.145 0.007 1 696 263 278 HIS CA C 57.848 0.025 1 697 263 278 HIS N N 123.399 0.166 1 698 264 279 GLU H H 8.406 0.007 1 699 264 279 GLU CA C 58.701 0.019 1 700 264 279 GLU N N 127.444 0.099 1 701 265 280 GLY H H 10.719 0.006 1 702 265 280 GLY CA C 44.960 0.019 1 703 265 280 GLY N N 110.920 0.076 1 704 266 281 LEU H H 8.136 0.008 1 705 266 281 LEU CA C 51.196 . 1 706 266 281 LEU N N 122.326 0.103 1 707 267 282 PRO CA C 63.385 . 1 708 268 283 LYS H H 8.014 0.007 1 709 268 283 LYS CA C 54.015 . 1 710 268 283 LYS N N 121.636 0.017 1 711 269 284 PRO CA C 63.073 . 1 712 270 285 LEU H H 8.430 0.004 1 713 270 285 LEU CA C 53.707 0.012 1 714 270 285 LEU N N 123.688 0.083 1 715 271 286 THR H H 8.346 0.015 1 716 271 286 THR CA C 61.111 0.004 1 717 271 286 THR N N 117.645 0.013 1 718 272 287 LEU H H 9.515 0.009 1 719 272 287 LEU CA C 54.443 0.014 1 720 272 287 LEU N N 127.444 0.162 1 721 273 288 ARG H H 8.464 0.026 1 722 273 288 ARG CA C 54.276 0.034 1 723 273 288 ARG N N 118.714 0.086 1 724 274 289 TRP H H 9.801 0.006 1 725 274 289 TRP CA C 58.076 0.025 1 726 274 289 TRP N N 123.860 0.107 1 727 275 290 GLU H H 7.695 0.009 1 728 275 290 GLU CA C 52.454 . 1 729 275 290 GLU N N 128.437 0.165 1 730 276 291 PRO CA C 62.561 . 1 731 277 292 SER H H 7.772 0.006 1 732 277 292 SER CA C 59.572 . 1 733 277 292 SER N N 121.905 0.118 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $1 stop_ _Sample_conditions_label $sample_condition1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 05t.hc _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 13 28 SER H H 9.537 . 1 2 13 28 SER N N 122.377 . 1 3 79 94 ARG H H 7.134 . 1 4 79 94 ARG N N 119.044 . 1 5 87 102 GLN H H 8.872 . 1 6 87 102 GLN N N 118.477 . 1 7 95 110 LEU H H 9.934 . 1 8 95 110 LEU N N 131.427 . 1 9 119 134 ASP H H 9.805 . 1 10 119 134 ASP N N 129.547 0.064 1 11 120 135 GLY H H 9.417 . 1 12 120 135 GLY N N 102.476 . 1 13 121 136 LYS H H 7.387 . 1 14 121 136 LYS N N 119.070 . 1 15 140 155 ALA H H 8.279 . 1 16 140 155 ALA N N 119.052 . 1 17 157 172 ARG H H 9.281 . 1 18 157 172 ARG N N 121.467 . 1 19 176 191 LYS H H 6.936 . 1 20 176 191 LYS N N 122.873 . 1 stop_ save_