data_25715 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of the HLA-B2709 heavy chain in complex with the peptide TIS ; _BMRB_accession_number 25715 _BMRB_flat_file_name bmr25715.str _Entry_type original _Submission_date 2015-07-16 _Accession_date 2015-07-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone H and NH, as well as CO, CA and CB chemical shifts of the HLA-B2709 heavy chain in complex with the peptide TIS (RRLPIFSRL, derived from epidermal growth factor response factor type 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" 296 "13C chemical shifts" 767 "15N chemical shifts" 296 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25711 HLA-B2705_TIS 25713 HLA-B2709_pVIPR 25714 HLA-B2705_pVIPR 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-B2709_TIS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 09t.hc $09t.hc 09t.b2m $09t.b2m 09t.TIS $09t.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_09t.hc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 09_heavy_chain _Molecular_mass 33820.2 _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 292 _Mol_residue_sequence ; MAHHHHHHVDDDDKIGSHSM RYFHTSVSRPGRGEPRFITV GYVDDTLFVRFDSDAASPRE EPRAPWIEQEGPEYWDRETQ ICKAKAQTDREDLRTLLRYY NQSEAGSHTLQNMYGCDVGP DGRLLRGYHQHAYDGKDYIA 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 HIS 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_09t.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_label 1 MET 2 ILE 3 GLN 4 ARG 5 THR 6 PRO 7 LYS 8 ILE 9 GLN 10 VAL 11 TYR 12 SER 13 ARG 14 HIS 15 PRO 16 ALA 17 GLU 18 ASN 19 GLY 20 LYS 21 SER 22 ASN 23 PHE 24 LEU 25 ASN 26 CYS 27 TYR 28 VAL 29 SER 30 GLY 31 PHE 32 HIS 33 PRO 34 SER 35 ASP 36 ILE 37 GLU 38 VAL 39 ASP 40 LEU 41 LEU 42 LYS 43 ASN 44 GLY 45 GLU 46 ARG 47 ILE 48 GLU 49 LYS 50 VAL 51 GLU 52 HIS 53 SER 54 ASP 55 LEU 56 SER 57 PHE 58 SER 59 LYS 60 ASP 61 TRP 62 SER 63 PHE 64 TYR 65 LEU 66 LEU 67 TYR 68 TYR 69 THR 70 GLU 71 PHE 72 THR 73 PRO 74 THR 75 GLU 76 LYS 77 ASP 78 GLU 79 TYR 80 ALA 81 CYS 82 ARG 83 VAL 84 ASN 85 HIS 86 VAL 87 THR 88 LEU 89 SER 90 GLN 91 PRO 92 LYS 93 ILE 94 VAL 95 LYS 96 TRP 97 ASP 98 ARG 99 ASP 100 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_09t.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 $09t.hc Human 9606 Eukaryota Metazoa Homo sapiens 2709 HLA-B $09t.b2m Human 9606 Eukaryota Metazoa Homo sapiens . B2M $09t.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 $09t.hc 'recombinant technology' undefined . . BL21(DE3) Rosetta2 plasmid 'pET 46 Ek/LIC' $09t.b2m 'recombinant technology' undefined . . K12 Xa90 plasmid pHN1+ $09t.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 $09t.TIS 0.33 mM 'natural abundance' $09t.b2m 0.33 mM 'natural abundance' $09t.hc 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_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $1 save_ save_2D_1H-15N_HSQC_7 _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' '3D HN(COCA)CB' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '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 09t.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 -5 10 ASP H H 8.477 . 1 2 -5 10 ASP N N 124.318 . 1 3 -4 11 ASP H H 8.269 0.011 1 4 -4 11 ASP N N 121.157 0.147 1 5 -3 12 ASP H H 8.329 0.004 1 6 -3 12 ASP N N 121.027 0.037 1 7 -2 13 ASP H H 8.265 0.004 1 8 -2 13 ASP C C 176.457 0.01 1 9 -2 13 ASP CA C 54.285 0.008 1 10 -2 13 ASP CB C 40.436 . 1 11 -2 13 ASP N N 121.069 0.053 1 12 -1 14 LYS H H 8.148 0.004 1 13 -1 14 LYS C C 176.993 . 1 14 -1 14 LYS CA C 55.944 0.017 1 15 -1 14 LYS CB C 31.963 0.004 1 16 -1 14 LYS N N 121.494 0.015 1 17 0 15 ILE H H 8.016 0.004 1 18 0 15 ILE C C 177.005 0.017 1 19 0 15 ILE CA C 61.515 0.057 1 20 0 15 ILE CB C 37.731 0.034 1 21 0 15 ILE N N 122.322 0.036 1 22 1 16 GLY H H 8.526 0.004 1 23 1 16 GLY C C 173.283 0.003 1 24 1 16 GLY CA C 45.308 0.001 1 25 1 16 GLY N N 113.507 0.021 1 26 2 17 SER H H 7.758 0.003 1 27 2 17 SER C C 173.719 0.021 1 28 2 17 SER CA C 57.545 0.024 1 29 2 17 SER CB C 64.436 0.029 1 30 2 17 SER N N 115.064 0.011 1 31 3 18 HIS H H 8.504 0.004 1 32 3 18 HIS C C 173.719 0.043 1 33 3 18 HIS CA C 54.670 0.007 1 34 3 18 HIS CB C 34.351 0.02 1 35 3 18 HIS N N 117.238 0.019 1 36 4 19 SER H H 9.485 0.004 1 37 4 19 SER C C 173.139 0.001 1 38 4 19 SER CA C 57.031 0.03 1 39 4 19 SER CB C 67.208 0.041 1 40 4 19 SER N N 116.075 0.02 1 41 5 20 MET H H 9.157 0.002 1 42 5 20 MET C C 175.695 0.031 1 43 5 20 MET CA C 54.969 0.028 1 44 5 20 MET CB C 38.113 0.001 1 45 5 20 MET N N 124.662 0.082 1 46 6 21 ARG H H 9.075 0.003 1 47 6 21 ARG C C 173.758 0.015 1 48 6 21 ARG CA C 54.065 0.035 1 49 6 21 ARG CB C 35.931 0.075 1 50 6 21 ARG N N 125.007 0.054 1 51 7 22 TYR H H 8.588 0.005 1 52 7 22 TYR C C 174.518 0.006 1 53 7 22 TYR CA C 57.731 0.034 1 54 7 22 TYR CB C 40.632 0.015 1 55 7 22 TYR N N 118.952 0.058 1 56 8 23 PHE H H 8.929 0.002 1 57 8 23 PHE C C 177.420 . 1 58 8 23 PHE CA C 56.495 . 1 59 8 23 PHE CB C 40.372 . 1 60 8 23 PHE N N 119.995 0.02 1 61 9 24 HIS C C 173.749 . 1 62 9 24 HIS CA C 55.834 . 1 63 9 24 HIS CB C 31.389 0.007 1 64 10 25 THR H H 9.036 0.005 1 65 10 25 THR C C 173.796 0.068 1 66 10 25 THR CA C 63.696 0.018 1 67 10 25 THR CB C 71.084 0.014 1 68 10 25 THR N N 122.547 0.049 1 69 11 26 SER H H 9.474 0.017 1 70 11 26 SER C C 173.935 0.03 1 71 11 26 SER CA C 58.597 0.012 1 72 11 26 SER CB C 65.578 0.003 1 73 11 26 SER N N 123.541 0.03 1 74 12 27 VAL H H 8.996 0.006 1 75 12 27 VAL C C 177.135 0.008 1 76 12 27 VAL CA C 59.865 0.013 1 77 12 27 VAL CB C 34.512 0.008 1 78 12 27 VAL N N 124.435 0.049 1 79 13 28 SER H H 9.431 0.002 1 80 13 28 SER C C 173.738 0.007 1 81 13 28 SER CA C 57.222 0.032 1 82 13 28 SER CB C 64.605 0.046 1 83 13 28 SER N N 122.158 0.025 1 84 14 29 ARG H H 9.657 0.01 1 85 14 29 ARG C C 172.610 . 1 86 14 29 ARG CA C 52.764 . 1 87 14 29 ARG CB C 29.923 . 1 88 14 29 ARG N N 121.307 0.089 1 89 15 30 PRO C C 176.106 0.064 1 90 16 31 GLY H H 8.068 0.007 1 91 16 31 GLY C C 174.004 0.001 1 92 16 31 GLY CA C 44.665 0.041 1 93 16 31 GLY N N 107.967 0.061 1 94 17 32 ARG H H 8.479 0.005 1 95 17 32 ARG C C 174.405 0.0 1 96 17 32 ARG CA C 59.128 . 1 97 17 32 ARG CB C 28.178 . 1 98 17 32 ARG N N 121.720 0.082 1 99 18 33 GLY H H 8.779 0.001 1 100 18 33 GLY C C 174.892 . 1 101 18 33 GLY CA C 45.476 . 1 102 18 33 GLY N N 104.916 0.003 1 103 19 34 GLU H H 8.497 0.006 1 104 19 34 GLU C C 176.057 . 1 105 19 34 GLU CA C 55.174 . 1 106 19 34 GLU CB C 30.530 . 1 107 19 34 GLU N N 120.718 0.011 1 108 20 35 PRO C C 176.622 0.007 1 109 20 35 PRO CA C 63.729 0.016 1 110 20 35 PRO CB C 30.585 0.006 1 111 21 36 ARG H H 8.595 0.003 1 112 21 36 ARG C C 174.788 0.004 1 113 21 36 ARG CA C 55.795 0.032 1 114 21 36 ARG CB C 31.111 0.004 1 115 21 36 ARG N N 126.626 0.042 1 116 22 37 PHE H H 9.235 0.002 1 117 22 37 PHE C C 173.361 0.01 1 118 22 37 PHE CA C 56.164 0.065 1 119 22 37 PHE CB C 42.016 0.012 1 120 22 37 PHE N N 130.972 0.033 1 121 23 38 ILE H H 8.773 0.004 1 122 23 38 ILE C C 176.182 0.011 1 123 23 38 ILE CA C 59.062 0.028 1 124 23 38 ILE CB C 41.664 . 1 125 23 38 ILE N N 125.701 0.04 1 126 24 39 THR H H 9.305 0.004 1 127 24 39 THR C C 171.076 0.004 1 128 24 39 THR CA C 56.956 0.007 1 129 24 39 THR CB C 69.291 0.043 1 130 24 39 THR N N 122.931 0.11 1 131 25 40 VAL H H 8.073 0.007 1 132 25 40 VAL C C 174.238 0.017 1 133 25 40 VAL CA C 58.104 0.027 1 134 25 40 VAL CB C 35.039 0.04 1 135 25 40 VAL N N 120.006 0.083 1 136 26 41 GLY H H 8.017 0.008 1 137 26 41 GLY C C 171.878 0.016 1 138 26 41 GLY CA C 44.638 0.016 1 139 26 41 GLY N N 108.960 0.04 1 140 27 42 TYR H H 9.566 0.004 1 141 27 42 TYR C C 176.930 0.001 1 142 27 42 TYR CA C 57.489 0.034 1 143 27 42 TYR CB C 43.493 0.015 1 144 27 42 TYR N N 124.178 0.047 1 145 28 43 VAL H H 8.955 0.004 1 146 28 43 VAL C C 176.384 0.009 1 147 28 43 VAL CA C 62.146 0.008 1 148 28 43 VAL CB C 32.333 0.079 1 149 28 43 VAL N N 122.543 0.064 1 150 29 44 ASP H H 9.836 0.002 1 151 29 44 ASP C C 175.829 0.019 1 152 29 44 ASP CA C 55.954 0.048 1 153 29 44 ASP CB C 37.365 0.007 1 154 29 44 ASP N N 127.622 0.049 1 155 30 45 ASP H H 6.950 0.008 1 156 30 45 ASP C C 176.462 0.023 1 157 30 45 ASP CA C 54.775 0.022 1 158 30 45 ASP CB C 43.059 0.035 1 159 30 45 ASP N N 120.428 0.045 1 160 31 46 THR H H 9.732 0.005 1 161 31 46 THR C C 172.570 0.005 1 162 31 46 THR CA C 63.671 0.048 1 163 31 46 THR CB C 70.302 0.066 1 164 31 46 THR N N 121.323 0.028 1 165 32 47 LEU H H 8.703 0.004 1 166 32 47 LEU C C 176.704 0.001 1 167 32 47 LEU CA C 55.535 0.045 1 168 32 47 LEU CB C 41.343 0.036 1 169 32 47 LEU N N 134.826 0.048 1 170 33 48 PHE H H 9.288 0.006 1 171 33 48 PHE C C 174.717 0.016 1 172 33 48 PHE CA C 56.821 . 1 173 33 48 PHE CB C 43.901 0.009 1 174 33 48 PHE N N 122.552 0.081 1 175 34 49 VAL H H 6.792 0.005 1 176 34 49 VAL C C 174.867 0.036 1 177 34 49 VAL CA C 59.742 0.031 1 178 34 49 VAL CB C 37.622 0.034 1 179 34 49 VAL N N 115.714 0.088 1 180 35 50 ARG H H 8.377 0.003 1 181 35 50 ARG C C 174.079 0.009 1 182 35 50 ARG CA C 53.578 0.059 1 183 35 50 ARG CB C 32.788 0.032 1 184 35 50 ARG N N 114.599 0.059 1 185 36 51 PHE H H 9.104 0.003 1 186 36 51 PHE C C 172.454 0.015 1 187 36 51 PHE CA C 57.737 0.016 1 188 36 51 PHE CB C 43.246 0.01 1 189 36 51 PHE N N 123.594 0.047 1 190 37 52 ASP H H 8.024 0.003 1 191 37 52 ASP C C 176.586 0.004 1 192 37 52 ASP CA C 51.832 0.026 1 193 37 52 ASP CB C 43.348 0.01 1 194 37 52 ASP N N 129.401 0.049 1 195 38 53 SER H H 9.798 0.004 1 196 38 53 SER C C 175.171 0.005 1 197 38 53 SER CA C 61.190 0.073 1 198 38 53 SER CB C 62.869 0.03 1 199 38 53 SER N N 122.835 0.068 1 200 39 54 ASP H H 8.781 0.005 1 201 39 54 ASP C C 176.734 0.018 1 202 39 54 ASP CA C 53.963 0.017 1 203 39 54 ASP CB C 39.664 0.007 1 204 39 54 ASP N N 123.521 0.044 1 205 40 55 ALA H H 7.662 0.001 1 206 40 55 ALA CA C 51.799 . 1 207 40 55 ALA CB C 19.172 . 1 208 40 55 ALA N N 124.483 0.011 1 209 41 56 ALA H H 8.384 0.01 1 210 41 56 ALA C C 179.253 0.016 1 211 41 56 ALA CA C 54.213 . 1 212 41 56 ALA CB C 17.611 0.042 1 213 41 56 ALA N N 123.457 0.101 1 214 42 57 SER H H 8.173 0.008 1 215 42 57 SER CA C 54.503 . 1 216 42 57 SER CB C 62.513 . 1 217 42 57 SER N N 111.922 0.032 1 218 47 62 PRO C C 179.039 . 1 219 48 63 ARG H H 8.408 0.01 1 220 48 63 ARG C C 173.782 0.009 1 221 48 63 ARG CA C 52.832 0.036 1 222 48 63 ARG CB C 32.119 0.014 1 223 48 63 ARG N N 119.121 0.036 1 224 49 64 ALA H H 7.051 0.005 1 225 49 64 ALA C C 176.688 . 1 226 49 64 ALA CA C 49.226 . 1 227 49 64 ALA CB C 19.073 . 1 228 49 64 ALA N N 120.324 0.037 1 229 50 65 PRO C C 178.708 . 1 230 50 65 PRO CA C 64.749 . 1 231 50 65 PRO CB C 31.153 . 1 232 51 66 TRP H H 6.587 0.003 1 233 51 66 TRP C C 177.608 0.016 1 234 51 66 TRP CA C 55.080 0.031 1 235 51 66 TRP CB C 27.721 0.044 1 236 51 66 TRP N N 111.815 0.027 1 237 52 67 ILE H H 6.696 0.002 1 238 52 67 ILE C C 176.538 0.002 1 239 52 67 ILE CA C 57.064 0.015 1 240 52 67 ILE CB C 39.780 0.027 1 241 52 67 ILE N N 120.958 0.021 1 242 53 68 GLU H H 7.370 0.001 1 243 53 68 GLU C C 176.784 0.011 1 244 53 68 GLU CA C 58.950 0.018 1 245 53 68 GLU CB C 29.060 0.014 1 246 53 68 GLU N N 122.090 0.018 1 247 54 69 GLN H H 7.482 0.001 1 248 54 69 GLN C C 177.324 0.01 1 249 54 69 GLN CA C 56.184 0.007 1 250 54 69 GLN CB C 28.435 0.072 1 251 54 69 GLN N N 113.115 0.018 1 252 55 70 GLU H H 7.764 0.004 1 253 55 70 GLU C C 178.299 0.011 1 254 55 70 GLU CA C 56.564 0.018 1 255 55 70 GLU CB C 28.572 0.003 1 256 55 70 GLU N N 121.037 0.024 1 257 56 71 GLY H H 8.810 0.005 1 258 56 71 GLY C C 172.686 . 1 259 56 71 GLY CA C 44.981 . 1 260 56 71 GLY N N 109.268 0.019 1 261 57 72 PRO C C 178.969 0.003 1 262 57 72 PRO CA C 65.612 0.056 1 263 58 73 GLU H H 9.334 0.003 1 264 58 73 GLU C C 179.596 0.025 1 265 58 73 GLU CA C 59.288 0.037 1 266 58 73 GLU CB C 27.669 0.042 1 267 58 73 GLU N N 117.904 0.022 1 268 59 74 TYR H H 7.994 0.003 1 269 59 74 TYR C C 177.295 0.013 1 270 59 74 TYR CA C 60.866 0.027 1 271 59 74 TYR CB C 38.133 0.003 1 272 59 74 TYR N N 124.313 0.039 1 273 60 75 TRP H H 7.109 0.002 1 274 60 75 TRP C C 179.810 0.015 1 275 60 75 TRP CA C 58.640 0.006 1 276 60 75 TRP CB C 28.953 0.009 1 277 60 75 TRP N N 120.729 0.016 1 278 61 76 ASP H H 8.928 0.005 1 279 61 76 ASP C C 178.486 0.016 1 280 61 76 ASP CA C 57.591 0.049 1 281 61 76 ASP CB C 40.440 0.029 1 282 61 76 ASP N N 122.599 0.069 1 283 62 77 ARG H H 7.747 0.007 1 284 62 77 ARG C C 178.977 0.035 1 285 62 77 ARG CA C 59.271 . 1 286 62 77 ARG CB C 28.859 . 1 287 62 77 ARG N N 122.235 0.102 1 288 63 78 GLU H H 8.384 0.008 1 289 63 78 GLU C C 179.757 . 1 290 63 78 GLU CA C 58.850 . 1 291 63 78 GLU CB C 30.303 . 1 292 63 78 GLU N N 117.899 0.028 1 293 64 79 THR C C 175.605 . 1 294 64 79 THR CA C 68.665 0.028 1 295 65 80 GLN H H 8.158 0.01 1 296 65 80 GLN C C 179.722 0.028 1 297 65 80 GLN CA C 59.198 0.066 1 298 65 80 GLN CB C 27.294 0.0 1 299 65 80 GLN N N 121.737 0.078 1 300 66 81 ILE H H 8.207 0.007 1 301 66 81 ILE C C 177.671 0.005 1 302 66 81 ILE CA C 65.443 0.014 1 303 66 81 ILE CB C 36.812 0.017 1 304 66 81 ILE N N 122.104 0.033 1 305 67 82 CYS H H 8.199 0.006 1 306 67 82 CYS C C 176.288 0.004 1 307 67 82 CYS CA C 65.546 . 1 308 67 82 CYS CB C 25.418 0.025 1 309 67 82 CYS N N 118.674 0.09 1 310 68 83 LYS H H 8.093 0.004 1 311 68 83 LYS C C 179.548 0.025 1 312 68 83 LYS CA C 59.719 0.059 1 313 68 83 LYS CB C 31.844 0.021 1 314 68 83 LYS N N 117.444 0.032 1 315 69 84 ALA H H 7.942 0.014 1 316 69 84 ALA C C 180.695 0.005 1 317 69 84 ALA CA C 54.425 . 1 318 69 84 ALA CB C 17.367 0.039 1 319 69 84 ALA N N 123.825 0.029 1 320 70 85 LYS H H 8.875 0.003 1 321 70 85 LYS C C 177.469 0.002 1 322 70 85 LYS CA C 57.646 0.049 1 323 70 85 LYS CB C 29.813 0.044 1 324 70 85 LYS N N 124.836 0.045 1 325 71 86 ALA H H 7.870 0.011 1 326 71 86 ALA C C 181.193 0.018 1 327 71 86 ALA CA C 54.933 0.006 1 328 71 86 ALA CB C 16.635 0.016 1 329 71 86 ALA N N 122.902 0.056 1 330 72 87 GLN H H 7.379 0.004 1 331 72 87 GLN C C 178.521 0.015 1 332 72 87 GLN CA C 58.567 0.009 1 333 72 87 GLN CB C 27.526 0.002 1 334 72 87 GLN N N 116.643 0.027 1 335 73 88 THR H H 8.214 0.003 1 336 73 88 THR C C 176.418 0.066 1 337 73 88 THR CA C 67.192 0.001 1 338 73 88 THR CB C 67.871 . 1 339 73 88 THR N N 119.203 0.028 1 340 74 89 ASP H H 8.873 0.02 1 341 74 89 ASP C C 178.772 0.005 1 342 74 89 ASP CA C 57.013 0.017 1 343 74 89 ASP CB C 39.585 0.041 1 344 74 89 ASP N N 123.430 0.16 1 345 75 90 ARG H H 7.712 0.001 1 346 75 90 ARG C C 179.714 0.015 1 347 75 90 ARG CA C 60.137 0.008 1 348 75 90 ARG CB C 29.151 0.069 1 349 75 90 ARG N N 118.760 0.032 1 350 76 91 GLU H H 7.575 0.004 1 351 76 91 GLU C C 179.222 0.019 1 352 76 91 GLU CA C 58.582 0.034 1 353 76 91 GLU CB C 28.196 0.021 1 354 76 91 GLU N N 120.357 0.03 1 355 77 92 ASP H H 9.113 0.004 1 356 77 92 ASP C C 178.788 0.008 1 357 77 92 ASP CA C 57.576 0.041 1 358 77 92 ASP CB C 40.607 0.023 1 359 77 92 ASP N N 123.897 0.075 1 360 78 93 LEU H H 8.705 0.025 1 361 78 93 LEU C C 180.317 0.005 1 362 78 93 LEU CA C 58.500 0.02 1 363 78 93 LEU CB C 41.344 0.069 1 364 78 93 LEU N N 120.411 0.077 1 365 79 94 ARG H H 7.174 0.004 1 366 79 94 ARG C C 179.504 0.015 1 367 79 94 ARG CA C 59.147 0.042 1 368 79 94 ARG CB C 28.517 0.022 1 369 79 94 ARG N N 119.299 0.027 1 370 80 95 THR H H 8.465 0.003 1 371 80 95 THR C C 176.084 . 1 372 80 95 THR CA C 65.721 0.082 1 373 80 95 THR CB C 67.546 0.021 1 374 80 95 THR N N 121.611 0.021 1 375 81 96 LEU H H 8.226 0.003 1 376 81 96 LEU C C 178.692 0.004 1 377 81 96 LEU CA C 58.398 0.018 1 378 81 96 LEU CB C 39.806 0.011 1 379 81 96 LEU N N 122.025 0.03 1 380 82 97 LEU H H 7.160 0.006 1 381 82 97 LEU C C 180.580 . 1 382 82 97 LEU CA C 58.049 0.007 1 383 82 97 LEU CB C 40.714 0.015 1 384 82 97 LEU N N 117.040 0.056 1 385 83 98 ARG H H 7.183 0.006 1 386 83 98 ARG C C 180.804 0.016 1 387 83 98 ARG CA C 58.328 0.003 1 388 83 98 ARG CB C 28.729 0.019 1 389 83 98 ARG N N 117.254 0.037 1 390 84 99 TYR H H 8.664 0.003 1 391 84 99 TYR C C 179.236 0.001 1 392 84 99 TYR CA C 57.189 0.064 1 393 84 99 TYR CB C 36.296 0.018 1 394 84 99 TYR N N 120.889 0.032 1 395 85 100 TYR H H 8.112 0.003 1 396 85 100 TYR C C 175.166 0.006 1 397 85 100 TYR CA C 59.180 0.052 1 398 85 100 TYR CB C 37.282 0.062 1 399 85 100 TYR N N 113.573 0.02 1 400 86 101 ASN H H 7.952 0.003 1 401 86 101 ASN C C 174.902 0.012 1 402 86 101 ASN CA C 54.274 0.016 1 403 86 101 ASN CB C 36.798 0.012 1 404 86 101 ASN N N 121.272 0.023 1 405 87 102 GLN H H 8.954 0.004 1 406 87 102 GLN C C 176.079 . 1 407 87 102 GLN CA C 54.155 . 1 408 87 102 GLN CB C 30.916 . 1 409 87 102 GLN N N 118.513 0.024 1 410 90 105 ALA C C 178.025 . 1 411 91 106 GLY H H 7.526 0.004 1 412 91 106 GLY C C 172.457 . 1 413 91 106 GLY CA C 43.997 0.064 1 414 91 106 GLY N N 105.791 0.006 1 415 92 107 SER H H 8.038 0.004 1 416 92 107 SER C C 174.774 . 1 417 92 107 SER CA C 57.149 0.034 1 418 92 107 SER CB C 63.617 . 1 419 92 107 SER N N 115.289 0.017 1 420 93 108 HIS H H 8.533 0.003 1 421 93 108 HIS C C 173.162 0.004 1 422 93 108 HIS CA C 54.682 0.02 1 423 93 108 HIS CB C 33.170 0.007 1 424 93 108 HIS N N 124.323 0.015 1 425 94 109 THR H H 8.628 0.002 1 426 94 109 THR C C 173.214 . 1 427 94 109 THR CA C 61.728 0.026 1 428 94 109 THR CB C 70.552 0.034 1 429 94 109 THR N N 114.279 0.019 1 430 95 110 LEU H H 9.997 0.028 1 431 95 110 LEU C C 176.156 0.015 1 432 95 110 LEU CA C 53.597 0.021 1 433 95 110 LEU CB C 46.160 0.012 1 434 95 110 LEU N N 131.351 0.1 1 435 96 111 GLN H H 9.252 0.007 1 436 96 111 GLN C C 174.826 . 1 437 96 111 GLN CB C 36.161 . 1 438 96 111 GLN N N 125.839 0.028 1 439 97 112 ASN H H 9.252 0.009 1 440 97 112 ASN C C 174.863 . 1 441 97 112 ASN CA C 52.025 0.032 1 442 97 112 ASN CB C 43.546 0.027 1 443 97 112 ASN N N 117.881 0.101 1 444 98 113 MET H H 9.664 0.003 1 445 98 113 MET C C 173.560 0.09 1 446 98 113 MET CA C 53.925 0.017 1 447 98 113 MET CB C 35.741 0.02 1 448 98 113 MET N N 132.877 0.051 1 449 99 114 TYR H H 8.427 0.005 1 450 99 114 TYR C C 173.380 . 1 451 99 114 TYR CA C 57.275 0.037 1 452 99 114 TYR CB C 41.950 0.004 1 453 99 114 TYR N N 119.986 0.029 1 454 100 115 GLY H H 8.663 0.002 1 455 100 115 GLY C C 170.361 0.016 1 456 100 115 GLY CA C 45.728 0.037 1 457 100 115 GLY N N 105.102 0.035 1 458 101 116 CYS H H 8.924 0.007 1 459 101 116 CYS C C 171.896 . 1 460 101 116 CYS CA C 53.031 0.008 1 461 101 116 CYS CB C 48.815 0.007 1 462 101 116 CYS N N 111.293 0.043 1 463 102 117 ASP H H 8.985 0.002 1 464 102 117 ASP C C 176.195 0.019 1 465 102 117 ASP CA C 52.434 0.071 1 466 102 117 ASP CB C 42.106 0.029 1 467 102 117 ASP N N 121.853 0.037 1 468 103 118 VAL H H 9.552 0.001 1 469 103 118 VAL C C 175.567 0.014 1 470 103 118 VAL CA C 59.686 0.052 1 471 103 118 VAL CB C 34.612 0.031 1 472 103 118 VAL N N 121.325 0.057 1 473 104 119 GLY H H 8.570 0.001 1 474 104 119 GLY C C 173.868 . 1 475 104 119 GLY CA C 44.250 . 1 476 104 119 GLY N N 111.333 0.038 1 477 105 120 PRO C C 176.902 . 1 478 105 120 PRO CA C 64.525 0.009 1 479 105 120 PRO CB C 31.026 0.051 1 480 106 121 ASP H H 8.082 0.004 1 481 106 121 ASP C C 176.908 . 1 482 106 121 ASP CA C 52.629 0.037 1 483 106 121 ASP CB C 39.597 0.082 1 484 106 121 ASP N N 115.691 0.023 1 485 107 122 GLY H H 8.399 0.018 1 486 107 122 GLY C C 173.368 0.007 1 487 107 122 GLY CA C 45.207 0.019 1 488 107 122 GLY N N 108.810 0.097 1 489 108 123 ARG H H 7.539 0.002 1 490 108 123 ARG C C 176.405 0.022 1 491 108 123 ARG CA C 54.707 0.01 1 492 108 123 ARG CB C 30.568 0.012 1 493 108 123 ARG N N 118.937 0.012 1 494 109 124 LEU H H 8.705 0.003 1 495 109 124 LEU C C 176.745 0.007 1 496 109 124 LEU CB C 41.317 0.046 1 497 109 124 LEU N N 122.916 0.032 1 498 110 125 LEU H H 9.495 0.004 1 499 110 125 LEU C C 177.537 0.004 1 500 110 125 LEU CA C 55.479 . 1 501 110 125 LEU CB C 42.999 0.044 1 502 110 125 LEU N N 129.936 0.053 1 503 111 126 ARG H H 7.359 0.007 1 504 111 126 ARG C C 174.089 0.017 1 505 111 126 ARG CA C 55.390 0.004 1 506 111 126 ARG CB C 33.028 0.023 1 507 111 126 ARG N N 116.291 0.039 1 508 112 127 GLY H H 8.589 0.003 1 509 112 127 GLY C C 170.566 0.001 1 510 112 127 GLY CA C 43.502 0.017 1 511 112 127 GLY N N 110.563 0.047 1 512 113 128 TYR H H 8.462 0.01 1 513 113 128 TYR C C 176.764 0.003 1 514 113 128 TYR CB C 41.790 0.022 1 515 113 128 TYR N N 116.964 0.054 1 516 114 129 HIS H H 9.859 0.004 1 517 114 129 HIS C C 173.867 0.007 1 518 114 129 HIS CA C 59.061 0.002 1 519 114 129 HIS CB C 30.022 . 1 520 114 129 HIS N N 119.660 0.025 1 521 115 130 GLN H H 9.843 0.003 1 522 115 130 GLN C C 175.813 0.018 1 523 115 130 GLN CA C 55.613 0.054 1 524 115 130 GLN N N 124.695 0.057 1 525 116 131 HIS H H 9.678 0.001 1 526 116 131 HIS C C 175.806 0.015 1 527 116 131 HIS CA C 57.303 0.016 1 528 116 131 HIS CB C 37.647 . 1 529 116 131 HIS N N 124.211 0.036 1 530 117 132 ALA H H 8.839 0.003 1 531 117 132 ALA C C 175.387 0.001 1 532 117 132 ALA CA C 51.137 0.013 1 533 117 132 ALA CB C 19.501 0.015 1 534 117 132 ALA N N 124.681 0.04 1 535 118 133 TYR H H 8.652 0.006 1 536 118 133 TYR C C 175.098 0.015 1 537 118 133 TYR CA C 54.544 0.051 1 538 118 133 TYR CB C 40.356 0.014 1 539 118 133 TYR N N 122.430 0.054 1 540 119 134 ASP H H 9.714 0.004 1 541 119 134 ASP C C 174.700 0.001 1 542 119 134 ASP CA C 55.548 . 1 543 119 134 ASP CB C 38.402 0.031 1 544 119 134 ASP N N 129.547 0.048 1 545 120 135 GLY H H 9.331 0.005 1 546 120 135 GLY CA C 44.053 0.028 1 547 120 135 GLY N N 102.319 0.05 1 548 121 136 LYS H H 7.412 0.003 1 549 121 136 LYS C C 177.932 2.156 1 550 121 136 LYS CA C 55.179 2.099 1 551 121 136 LYS CB C 34.153 0.023 1 552 121 136 LYS N N 119.515 0.146 1 553 122 137 ASP H H 8.472 0.004 1 554 122 137 ASP C C 173.991 0.016 1 555 122 137 ASP CA C 57.170 0.049 1 556 122 137 ASP CB C 41.338 0.012 1 557 122 137 ASP N N 122.111 0.078 1 558 123 138 TYR H H 8.657 0.025 1 559 123 138 TYR C C 172.145 0.004 1 560 123 138 TYR CA C 60.068 0.062 1 561 123 138 TYR CB C 40.596 0.069 1 562 123 138 TYR N N 122.745 0.056 1 563 124 139 ILE H H 7.443 0.006 1 564 124 139 ILE C C 173.349 0.006 1 565 124 139 ILE CA C 60.191 0.006 1 566 124 139 ILE CB C 41.200 0.041 1 567 124 139 ILE N N 114.711 0.025 1 568 125 140 ALA H H 8.877 0.001 1 569 125 140 ALA C C 175.620 0.017 1 570 125 140 ALA CA C 51.529 0.01 1 571 125 140 ALA CB C 22.999 0.016 1 572 125 140 ALA N N 130.987 0.03 1 573 126 141 LEU H H 9.120 0.002 1 574 126 141 LEU C C 177.049 0.013 1 575 126 141 LEU CA C 54.728 0.019 1 576 126 141 LEU CB C 43.239 0.009 1 577 126 141 LEU N N 126.118 0.034 1 578 127 142 ASN H H 8.847 0.001 1 579 127 142 ASN C C 176.481 . 1 580 127 142 ASN CA C 52.879 0.009 1 581 127 142 ASN CB C 37.668 0.003 1 582 127 142 ASN N N 127.208 0.06 1 583 128 143 GLU H H 8.992 0.002 1 584 128 143 GLU C C 176.592 . 1 585 128 143 GLU CA C 58.977 0.054 1 586 128 143 GLU CB C 28.689 0.054 1 587 128 143 GLU N N 119.817 0.013 1 588 129 144 ASP H H 7.516 0.001 1 589 129 144 ASP C C 176.867 0.031 1 590 129 144 ASP CA C 53.960 0.028 1 591 129 144 ASP CB C 39.225 0.028 1 592 129 144 ASP N N 116.377 0.022 1 593 130 145 LEU H H 8.752 0.004 1 594 130 145 LEU C C 175.356 0.009 1 595 130 145 LEU CA C 55.514 0.041 1 596 130 145 LEU CB C 38.189 0.021 1 597 130 145 LEU N N 117.185 0.021 1 598 131 146 SER H H 8.429 0.018 1 599 131 146 SER C C 172.517 0.009 1 600 131 146 SER CA C 57.764 0.056 1 601 131 146 SER CB C 65.419 0.057 1 602 131 146 SER N N 109.344 0.127 1 603 132 147 SER H H 8.201 0.003 1 604 132 147 SER C C 171.857 0.007 1 605 132 147 SER CA C 56.543 0.012 1 606 132 147 SER CB C 65.899 0.005 1 607 132 147 SER N N 117.210 0.027 1 608 133 148 TRP H H 8.631 0.002 1 609 133 148 TRP C C 177.309 0.011 1 610 133 148 TRP CA C 55.811 0.025 1 611 133 148 TRP CB C 33.036 0.017 1 612 133 148 TRP N N 119.636 0.035 1 613 134 149 THR H H 9.644 0.002 1 614 134 149 THR C C 173.877 0.009 1 615 134 149 THR CA C 63.061 0.044 1 616 134 149 THR CB C 70.063 0.019 1 617 134 149 THR N N 118.442 0.025 1 618 135 150 ALA H H 9.208 0.005 1 619 135 150 ALA C C 177.508 0.014 1 620 135 150 ALA CA C 50.204 0.024 1 621 135 150 ALA CB C 19.637 0.071 1 622 135 150 ALA N N 133.878 0.041 1 623 136 151 ALA H H 8.421 0.024 1 624 136 151 ALA C C 177.160 0.02 1 625 136 151 ALA CA C 54.431 0.01 1 626 136 151 ALA CB C 20.225 . 1 627 136 151 ALA N N 125.241 0.054 1 628 137 152 ASP H H 7.347 0.003 1 629 137 152 ASP C C 176.201 0.01 1 630 137 152 ASP CA C 52.575 . 1 631 137 152 ASP CB C 41.380 0.014 1 632 137 152 ASP N N 114.411 0.049 1 633 138 153 THR H H 7.918 0.003 1 634 138 153 THR C C 176.757 0.009 1 635 138 153 THR CA C 65.032 . 1 636 138 153 THR N N 109.888 0.024 1 637 139 154 ALA H H 7.777 0.003 1 638 139 154 ALA C C 178.351 0.018 1 639 139 154 ALA CA C 54.546 0.039 1 640 139 154 ALA CB C 16.916 0.021 1 641 139 154 ALA N N 128.019 0.021 1 642 140 155 ALA H H 8.248 0.013 1 643 140 155 ALA C C 179.921 0.024 1 644 140 155 ALA CA C 53.734 0.03 1 645 140 155 ALA CB C 18.832 0.065 1 646 140 155 ALA N N 118.950 0.036 1 647 141 156 GLN H H 7.538 0.006 1 648 141 156 GLN C C 178.626 0.007 1 649 141 156 GLN CA C 58.329 0.005 1 650 141 156 GLN CB C 27.612 0.002 1 651 141 156 GLN N N 116.882 0.084 1 652 142 157 ILE H H 7.837 0.001 1 653 142 157 ILE C C 179.923 0.036 1 654 142 157 ILE CA C 65.422 0.031 1 655 142 157 ILE CB C 36.151 0.056 1 656 142 157 ILE N N 123.825 0.026 1 657 143 158 THR H H 6.771 0.006 1 658 143 158 THR C C 174.659 0.023 1 659 143 158 THR CA C 66.581 . 1 660 143 158 THR CB C 67.935 0.029 1 661 143 158 THR N N 117.827 0.019 1 662 144 159 GLN H H 8.557 0.002 1 663 144 159 GLN C C 177.285 0.004 1 664 144 159 GLN CA C 59.676 0.011 1 665 144 159 GLN CB C 27.368 0.038 1 666 144 159 GLN N N 120.586 0.038 1 667 145 160 ARG H H 7.804 0.003 1 668 145 160 ARG C C 180.464 0.002 1 669 145 160 ARG CA C 59.385 0.069 1 670 145 160 ARG CB C 29.261 0.018 1 671 145 160 ARG N N 117.827 0.015 1 672 146 161 LYS H H 7.661 0.003 1 673 146 161 LYS C C 180.240 0.028 1 674 146 161 LYS CA C 59.721 0.035 1 675 146 161 LYS CB C 31.378 0.005 1 676 146 161 LYS N N 121.134 0.019 1 677 147 162 TRP H H 9.220 0.003 1 678 147 162 TRP C C 182.021 0.025 1 679 147 162 TRP CA C 58.095 0.025 1 680 147 162 TRP CB C 27.760 0.045 1 681 147 162 TRP N N 122.991 0.017 1 682 148 163 GLU H H 9.435 0.003 1 683 148 163 GLU C C 180.172 0.02 1 684 148 163 GLU CA C 59.993 0.047 1 685 148 163 GLU CB C 28.831 0.005 1 686 148 163 GLU N N 126.089 0.033 1 687 149 164 ALA H H 7.952 0.002 1 688 149 164 ALA C C 179.406 0.031 1 689 149 164 ALA CA C 54.935 0.029 1 690 149 164 ALA CB C 17.306 0.021 1 691 149 164 ALA N N 123.867 0.029 1 692 150 165 ALA H H 7.760 0.002 1 693 150 165 ALA C C 176.359 0.014 1 694 150 165 ALA CA C 51.593 0.043 1 695 150 165 ALA CB C 18.705 0.019 1 696 150 165 ALA N N 117.022 0.023 1 697 151 166 ARG H H 7.897 0.003 1 698 151 166 ARG C C 176.865 0.016 1 699 151 166 ARG CA C 57.202 0.053 1 700 151 166 ARG CB C 25.897 0.064 1 701 151 166 ARG N N 115.606 0.016 1 702 152 167 VAL H H 8.066 0.014 1 703 152 167 VAL C C 178.608 0.007 1 704 152 167 VAL CA C 66.112 0.001 1 705 152 167 VAL CB C 32.444 0.012 1 706 152 167 VAL N N 118.829 0.079 1 707 153 168 ALA H H 9.656 0.003 1 708 153 168 ALA C C 178.479 . 1 709 153 168 ALA CA C 56.004 0.022 1 710 153 168 ALA CB C 16.216 0.027 1 711 153 168 ALA N N 121.652 0.074 1 712 154 169 GLU H H 7.985 0.024 1 713 154 169 GLU C C 180.139 . 1 714 154 169 GLU CA C 59.584 0.006 1 715 154 169 GLU CB C 28.800 . 1 716 154 169 GLU N N 116.217 0.072 1 717 156 171 LEU C C 179.189 . 1 718 156 171 LEU CA C 57.294 . 1 719 156 171 LEU CB C 40.705 . 1 720 157 172 ARG H H 9.296 0.014 1 721 157 172 ARG C C 177.161 0.005 1 722 157 172 ARG CA C 60.433 0.01 1 723 157 172 ARG CB C 28.564 0.034 1 724 157 172 ARG N N 121.218 0.05 1 725 158 173 ALA H H 7.346 0.01 1 726 158 173 ALA C C 182.059 0.032 1 727 158 173 ALA CA C 54.672 0.009 1 728 158 173 ALA CB C 17.089 0.033 1 729 158 173 ALA N N 118.355 0.053 1 730 159 174 TYR H H 7.414 0.005 1 731 159 174 TYR C C 176.811 0.005 1 732 159 174 TYR CA C 61.031 0.074 1 733 159 174 TYR CB C 37.858 0.017 1 734 159 174 TYR N N 119.286 0.038 1 735 160 175 LEU H H 9.034 0.006 1 736 160 175 LEU C C 176.423 0.267 1 737 160 175 LEU CA C 58.041 0.009 1 738 160 175 LEU CB C 41.629 0.047 1 739 160 175 LEU N N 122.355 0.06 1 740 161 176 GLU H H 8.366 0.005 1 741 161 176 GLU C C 177.077 0.012 1 742 161 176 GLU CA C 56.788 0.016 1 743 161 176 GLU CB C 30.256 0.084 1 744 161 176 GLU N N 109.756 0.027 1 745 162 177 GLY H H 7.337 0.016 1 746 162 177 GLY C C 173.430 0.014 1 747 162 177 GLY CA C 45.517 0.01 1 748 162 177 GLY N N 108.899 0.085 1 749 163 178 GLU H H 8.598 0.008 1 750 163 178 GLU C C 177.238 0.024 1 751 163 178 GLU CA C 60.865 0.021 1 752 163 178 GLU CB C 30.627 0.036 1 753 163 178 GLU N N 129.938 0.033 1 754 164 179 CYS H H 8.789 0.008 1 755 164 179 CYS C C 175.474 0.006 1 756 164 179 CYS CA C 61.624 0.044 1 757 164 179 CYS CB C 41.622 0.028 1 758 164 179 CYS N N 118.063 0.054 1 759 165 180 VAL H H 6.333 0.003 1 760 165 180 VAL C C 178.183 0.013 1 761 165 180 VAL CA C 65.344 0.031 1 762 165 180 VAL CB C 31.613 0.033 1 763 165 180 VAL N N 114.984 0.035 1 764 166 181 GLU H H 8.367 0.005 1 765 166 181 GLU C C 180.283 0.017 1 766 166 181 GLU CA C 58.972 0.051 1 767 166 181 GLU CB C 29.331 0.011 1 768 166 181 GLU N N 120.303 0.026 1 769 167 182 TRP H H 9.067 0.004 1 770 167 182 TRP C C 176.080 0.014 1 771 167 182 TRP CA C 61.409 0.023 1 772 167 182 TRP CB C 26.259 0.058 1 773 167 182 TRP N N 120.537 0.037 1 774 168 183 LEU H H 7.919 0.004 1 775 168 183 LEU C C 178.521 0.039 1 776 168 183 LEU CA C 58.874 0.016 1 777 168 183 LEU CB C 39.823 0.081 1 778 168 183 LEU N N 121.148 0.035 1 779 169 184 ARG H H 8.025 0.005 1 780 169 184 ARG C C 178.928 0.002 1 781 169 184 ARG CA C 59.902 0.018 1 782 169 184 ARG CB C 28.814 0.043 1 783 169 184 ARG N N 116.533 0.101 1 784 170 185 ARG H H 7.320 0.006 1 785 170 185 ARG C C 178.537 0.008 1 786 170 185 ARG CA C 58.750 0.033 1 787 170 185 ARG CB C 28.697 0.021 1 788 170 185 ARG N N 122.091 0.029 1 789 171 186 TYR H H 8.544 0.006 1 790 171 186 TYR C C 178.430 0.025 1 791 171 186 TYR CA C 54.280 . 1 792 171 186 TYR CB C 35.828 . 1 793 171 186 TYR N N 121.634 0.058 1 794 172 187 LEU H H 8.442 0.004 1 795 172 187 LEU C C 179.214 0.004 1 796 172 187 LEU CA C 57.296 0.034 1 797 172 187 LEU CB C 40.820 0.009 1 798 172 187 LEU N N 117.329 0.037 1 799 173 188 GLU H H 7.523 0.004 1 800 173 188 GLU C C 179.767 0.026 1 801 173 188 GLU CA C 58.248 0.014 1 802 173 188 GLU CB C 28.528 0.009 1 803 173 188 GLU N N 118.730 0.035 1 804 174 189 ASN H H 8.768 0.003 1 805 174 189 ASN C C 177.895 0.001 1 806 174 189 ASN CA C 55.330 0.04 1 807 174 189 ASN CB C 36.596 0.04 1 808 174 189 ASN N N 121.334 0.037 1 809 175 190 GLY H H 8.746 0.004 1 810 175 190 GLY C C 175.141 0.036 1 811 175 190 GLY CA C 44.578 0.012 1 812 175 190 GLY N N 108.700 0.033 1 813 176 191 LYS H H 6.971 0.004 1 814 176 191 LYS C C 177.540 0.013 1 815 176 191 LYS CA C 60.880 0.048 1 816 176 191 LYS CB C 31.854 0.014 1 817 176 191 LYS N N 122.864 0.031 1 818 177 192 GLU H H 8.698 0.003 1 819 177 192 GLU C C 176.467 0.031 1 820 177 192 GLU CA C 59.024 0.027 1 821 177 192 GLU CB C 28.820 0.081 1 822 177 192 GLU N N 117.778 0.03 1 823 178 193 THR H H 7.658 0.004 1 824 178 193 THR C C 176.461 0.04 1 825 178 193 THR CA C 61.714 . 1 826 178 193 THR CB C 69.483 . 1 827 178 193 THR N N 105.382 0.062 1 828 179 194 LEU H H 8.557 0.003 1 829 179 194 LEU C C 179.495 0.008 1 830 179 194 LEU CA C 55.934 0.005 1 831 179 194 LEU CB C 43.296 0.033 1 832 179 194 LEU N N 120.432 0.029 1 833 180 195 GLN H H 7.518 0.015 1 834 180 195 GLN C C 174.121 0.007 1 835 180 195 GLN CA C 55.355 0.049 1 836 180 195 GLN CB C 28.250 0.016 1 837 180 195 GLN N N 113.353 0.08 1 838 181 196 ARG H H 7.090 0.004 1 839 181 196 ARG C C 174.296 0.012 1 840 181 196 ARG CA C 54.774 0.014 1 841 181 196 ARG CB C 31.575 0.016 1 842 181 196 ARG N N 120.925 0.022 1 843 182 197 ALA H H 8.624 0.003 1 844 182 197 ALA C C 177.125 0.008 1 845 182 197 ALA CA C 51.113 0.008 1 846 182 197 ALA CB C 19.032 0.025 1 847 182 197 ALA N N 128.384 0.02 1 848 183 198 ASP H H 9.611 0.001 1 849 183 198 ASP C C 173.863 . 1 850 183 198 ASP CA C 51.215 . 1 851 183 198 ASP CB C 42.219 . 1 852 183 198 ASP N N 126.148 0.029 1 853 185 200 PRO C C 176.698 . 1 854 185 200 PRO CA C 61.805 0.018 1 855 185 200 PRO CB C 30.984 0.075 1 856 186 201 LYS H H 9.658 0.002 1 857 186 201 LYS C C 178.215 0.023 1 858 186 201 LYS CA C 56.332 0.01 1 859 186 201 LYS CB C 31.125 0.001 1 860 186 201 LYS N N 125.774 0.033 1 861 187 202 THR H H 8.463 0.004 1 862 187 202 THR C C 174.587 0.003 1 863 187 202 THR CA C 59.131 0.04 1 864 187 202 THR CB C 71.629 0.035 1 865 187 202 THR N N 116.894 0.015 1 866 188 203 HIS H H 8.222 0.004 1 867 188 203 HIS C C 172.756 0.002 1 868 188 203 HIS CA C 56.297 0.015 1 869 188 203 HIS CB C 31.887 0.004 1 870 188 203 HIS N N 116.681 0.067 1 871 189 204 VAL H H 8.764 0.012 1 872 189 204 VAL C C 176.549 0.026 1 873 189 204 VAL CA C 60.592 . 1 874 189 204 VAL CB C 34.403 0.126 1 875 189 204 VAL N N 121.307 0.069 1 876 190 205 THR H H 9.884 0.005 1 877 190 205 THR C C 171.983 0.002 1 878 190 205 THR CA C 60.490 0.063 1 879 190 205 THR CB C 69.982 0.022 1 880 190 205 THR N N 119.567 0.023 1 881 191 206 HIS H H 7.942 0.009 1 882 191 206 HIS C C 174.496 0.006 1 883 191 206 HIS CA C 55.236 0.024 1 884 191 206 HIS CB C 33.540 0.043 1 885 191 206 HIS N N 122.799 0.057 1 886 192 207 HIS H H 8.406 0.005 1 887 192 207 HIS C C 172.814 . 1 888 192 207 HIS CA C 51.765 . 1 889 192 207 HIS CB C 29.376 . 1 890 192 207 HIS N N 123.839 0.08 1 891 193 208 PRO C C 177.044 . 1 892 193 208 PRO CA C 63.877 0.045 1 893 193 208 PRO CB C 31.440 0.038 1 894 194 209 ILE H H 8.582 0.006 1 895 194 209 ILE C C 175.503 0.006 1 896 194 209 ILE CA C 62.080 0.034 1 897 194 209 ILE CB C 39.433 0.01 1 898 194 209 ILE N N 123.782 0.067 1 899 195 210 SER H H 8.351 0.005 1 900 195 210 SER C C 174.029 . 1 901 195 210 SER CA C 56.462 . 1 902 195 210 SER CB C 64.807 . 1 903 195 210 SER N N 116.312 0.013 1 904 196 211 ASP C C 176.653 . 1 905 196 211 ASP CA C 56.103 0.053 1 906 196 211 ASP CB C 39.717 . 1 907 197 212 HIS H H 8.234 0.006 1 908 197 212 HIS C C 175.841 0.029 1 909 197 212 HIS CA C 56.074 . 1 910 197 212 HIS CB C 31.495 0.087 1 911 197 212 HIS N N 114.246 0.066 1 912 198 213 GLU H H 7.463 0.005 1 913 198 213 GLU C C 174.582 0.0 1 914 198 213 GLU CA C 55.270 0.028 1 915 198 213 GLU CB C 34.526 0.008 1 916 198 213 GLU N N 120.845 0.05 1 917 199 214 ALA H H 9.034 0.002 1 918 199 214 ALA C C 174.458 0.021 1 919 199 214 ALA CA C 50.633 0.012 1 920 199 214 ALA CB C 21.954 0.02 1 921 199 214 ALA N N 123.701 0.04 1 922 200 215 THR H H 8.536 0.011 1 923 200 215 THR C C 174.634 0.008 1 924 200 215 THR CA C 61.844 0.034 1 925 200 215 THR CB C 69.567 0.011 1 926 200 215 THR N N 118.709 0.026 1 927 201 216 LEU H H 8.765 0.001 1 928 201 216 LEU C C 175.361 0.003 1 929 201 216 LEU CA C 52.666 0.01 1 930 201 216 LEU CB C 43.064 0.005 1 931 201 216 LEU N N 126.999 0.052 1 932 202 217 ARG H H 9.200 0.011 1 933 202 217 ARG C C 173.023 0.004 1 934 202 217 ARG CA C 55.044 0.04 1 935 202 217 ARG CB C 31.617 0.028 1 936 202 217 ARG N N 124.434 0.041 1 937 203 218 CYS H H 9.904 0.002 1 938 203 218 CYS C C 172.444 0.006 1 939 203 218 CYS CA C 53.438 0.044 1 940 203 218 CYS CB C 40.952 0.01 1 941 203 218 CYS N N 128.822 0.043 1 942 204 219 TRP H H 9.419 0.004 1 943 204 219 TRP C C 174.718 0.006 1 944 204 219 TRP CA C 57.267 0.032 1 945 204 219 TRP CB C 31.407 0.016 1 946 204 219 TRP N N 127.082 0.03 1 947 205 220 ALA H H 9.015 0.002 1 948 205 220 ALA C C 175.458 0.004 1 949 205 220 ALA CA C 50.749 0.009 1 950 205 220 ALA CB C 21.825 0.017 1 951 205 220 ALA N N 121.075 0.024 1 952 206 221 LEU H H 9.327 0.005 1 953 206 221 LEU C C 177.895 0.025 1 954 206 221 LEU CA C 53.909 0.026 1 955 206 221 LEU CB C 45.404 0.013 1 956 206 221 LEU N N 122.417 0.026 1 957 207 222 GLY H H 8.626 0.001 1 958 207 222 GLY C C 174.144 0.0 1 959 207 222 GLY CA C 46.869 0.014 1 960 207 222 GLY N N 111.482 0.025 1 961 208 223 PHE H H 7.547 0.004 1 962 208 223 PHE C C 174.985 0.018 1 963 208 223 PHE CA C 53.826 0.021 1 964 208 223 PHE CB C 40.618 0.013 1 965 208 223 PHE N N 112.831 0.012 1 966 209 224 TYR H H 9.092 0.002 1 967 209 224 TYR CA C 58.063 . 1 968 209 224 TYR CB C 42.010 . 1 969 209 224 TYR N N 120.804 0.039 1 970 210 225 PRO C C 175.221 0.008 1 971 210 225 PRO CA C 62.203 0.018 1 972 210 225 PRO CB C 33.758 0.013 1 973 211 226 ALA H H 8.233 0.004 1 974 211 226 ALA C C 178.190 0.02 1 975 211 226 ALA CA C 54.601 0.035 1 976 211 226 ALA CB C 16.608 . 1 977 211 226 ALA N N 119.759 0.039 1 978 212 227 GLU H H 7.403 0.003 1 979 212 227 GLU C C 173.992 0.009 1 980 212 227 GLU CA C 57.472 0.03 1 981 212 227 GLU CB C 28.451 0.011 1 982 212 227 GLU N N 119.232 0.04 1 983 213 228 ILE H H 7.507 0.004 1 984 213 228 ILE C C 172.900 0.001 1 985 213 228 ILE CA C 60.618 . 1 986 213 228 ILE CB C 39.273 0.014 1 987 213 228 ILE N N 124.787 0.022 1 988 214 229 THR H H 8.244 0.006 1 989 214 229 THR C C 172.500 0.017 1 990 214 229 THR CA C 62.035 0.033 1 991 214 229 THR CB C 70.642 0.018 1 992 214 229 THR N N 120.857 0.058 1 993 215 230 LEU H H 8.667 0.005 1 994 215 230 LEU C C 175.619 0.011 1 995 215 230 LEU CA C 53.708 0.032 1 996 215 230 LEU CB C 44.878 0.005 1 997 215 230 LEU N N 128.670 0.029 1 998 216 231 THR H H 8.628 0.004 1 999 216 231 THR C C 173.302 0.018 1 1000 216 231 THR CA C 60.273 0.033 1 1001 216 231 THR CB C 71.940 0.027 1 1002 216 231 THR N N 116.007 0.05 1 1003 217 232 TRP H H 9.120 0.005 1 1004 217 232 TRP C C 176.127 0.013 1 1005 217 232 TRP CA C 56.710 0.012 1 1006 217 232 TRP CB C 31.989 0.001 1 1007 217 232 TRP N N 122.956 0.029 1 1008 218 233 GLN H H 9.975 0.004 1 1009 218 233 GLN C C 175.124 0.002 1 1010 218 233 GLN CA C 53.916 0.015 1 1011 218 233 GLN CB C 31.671 0.043 1 1012 218 233 GLN N N 119.864 0.031 1 1013 219 234 ARG H H 8.641 0.004 1 1014 219 234 ARG C C 176.593 0.016 1 1015 219 234 ARG CA C 54.374 0.023 1 1016 219 234 ARG CB C 31.648 0.024 1 1017 219 234 ARG N N 121.628 0.039 1 1018 220 235 ASP H H 9.363 0.004 1 1019 220 235 ASP C C 176.254 0.009 1 1020 220 235 ASP CA C 55.484 0.036 1 1021 220 235 ASP CB C 39.430 0.006 1 1022 220 235 ASP N N 129.712 0.031 1 1023 221 236 GLY H H 8.599 0.004 1 1024 221 236 GLY C C 173.733 0.01 1 1025 221 236 GLY CA C 45.281 0.01 1 1026 221 236 GLY N N 104.046 0.014 1 1027 222 237 GLU H H 7.959 0.004 1 1028 222 237 GLU C C 177.226 . 1 1029 222 237 GLU CA C 54.469 . 1 1030 222 237 GLU N N 120.208 0.033 1 1031 226 241 GLN C C 176.280 0.01 1 1032 226 241 GLN CA C 57.480 0.037 1 1033 226 241 GLN CB C 28.050 0.011 1 1034 227 242 ASP H H 8.007 0.003 1 1035 227 242 ASP C C 175.601 0.016 1 1036 227 242 ASP CA C 54.430 0.011 1 1037 227 242 ASP CB C 41.560 0.017 1 1038 227 242 ASP N N 118.347 0.039 1 1039 228 243 THR H H 7.662 0.003 1 1040 228 243 THR C C 173.966 0.003 1 1041 228 243 THR CA C 62.454 0.013 1 1042 228 243 THR CB C 70.233 0.031 1 1043 228 243 THR N N 116.246 0.01 1 1044 229 244 GLU H H 9.528 0.003 1 1045 229 244 GLU C C 174.601 0.009 1 1046 229 244 GLU CA C 55.217 0.013 1 1047 229 244 GLU CB C 30.874 0.016 1 1048 229 244 GLU N N 129.423 0.016 1 1049 230 245 LEU H H 8.789 0.003 1 1050 230 245 LEU C C 177.057 0.017 1 1051 230 245 LEU CA C 53.656 0.032 1 1052 230 245 LEU CB C 44.370 0.015 1 1053 230 245 LEU N N 128.272 0.026 1 1054 231 246 VAL H H 6.685 0.003 1 1055 231 246 VAL C C 175.885 0.008 1 1056 231 246 VAL CA C 59.073 0.033 1 1057 231 246 VAL CB C 31.927 0.013 1 1058 231 246 VAL N N 116.389 0.029 1 1059 232 247 GLU H H 8.311 0.003 1 1060 232 247 GLU C C 176.085 0.035 1 1061 232 247 GLU CA C 56.365 0.023 1 1062 232 247 GLU CB C 28.997 0.013 1 1063 232 247 GLU N N 124.191 0.031 1 1064 233 248 THR H H 8.702 0.004 1 1065 233 248 THR C C 174.033 0.006 1 1066 233 248 THR CA C 64.348 0.042 1 1067 233 248 THR CB C 68.360 0.041 1 1068 233 248 THR N N 122.673 0.026 1 1069 234 249 ARG H H 8.974 0.003 1 1070 234 249 ARG C C 172.655 . 1 1071 234 249 ARG CA C 50.575 . 1 1072 234 249 ARG CB C 29.951 . 1 1073 234 249 ARG N N 125.089 0.049 1 1074 235 250 PRO C C 177.617 0.022 1 1075 235 250 PRO CA C 61.290 0.034 1 1076 235 250 PRO CB C 31.064 0.002 1 1077 236 251 ALA H H 9.027 0.004 1 1078 236 251 ALA C C 178.289 0.008 1 1079 236 251 ALA CA C 53.343 0.019 1 1080 236 251 ALA CB C 19.345 0.039 1 1081 236 251 ALA N N 125.777 0.039 1 1082 237 252 GLY H H 8.615 0.004 1 1083 237 252 GLY C C 172.618 0.017 1 1084 237 252 GLY CA C 43.997 0.004 1 1085 237 252 GLY N N 106.333 0.045 1 1086 238 253 ASP H H 7.462 0.007 1 1087 238 253 ASP C C 175.587 0.011 1 1088 238 253 ASP CA C 52.055 . 1 1089 238 253 ASP CB C 39.955 . 1 1090 238 253 ASP N N 120.211 0.026 1 1091 239 254 ARG H H 7.968 0.002 1 1092 239 254 ARG C C 175.841 0.004 1 1093 239 254 ARG CA C 62.530 . 1 1094 239 254 ARG CB C 28.511 . 1 1095 239 254 ARG N N 116.494 0.027 1 1096 240 255 THR H H 7.757 0.005 1 1097 240 255 THR C C 174.651 0.013 1 1098 240 255 THR CA C 60.980 0.049 1 1099 240 255 THR CB C 71.617 0.077 1 1100 240 255 THR N N 108.881 0.143 1 1101 241 256 PHE H H 8.758 0.004 1 1102 241 256 PHE C C 172.426 0.012 1 1103 241 256 PHE CA C 57.337 0.029 1 1104 241 256 PHE CB C 43.250 0.012 1 1105 241 256 PHE N N 120.020 0.026 1 1106 242 257 GLN H H 8.700 0.005 1 1107 242 257 GLN C C 175.844 0.012 1 1108 242 257 GLN CA C 52.981 . 1 1109 242 257 GLN CB C 32.672 . 1 1110 242 257 GLN N N 112.225 0.035 1 1111 243 258 LYS H H 9.662 0.002 1 1112 243 258 LYS C C 172.341 0.01 1 1113 243 258 LYS CA C 57.277 0.023 1 1114 243 258 LYS CB C 38.043 0.006 1 1115 243 258 LYS N N 120.996 0.054 1 1116 244 259 TRP H H 6.306 0.004 1 1117 244 259 TRP C C 174.295 0.005 1 1118 244 259 TRP CA C 54.948 0.002 1 1119 244 259 TRP CB C 33.379 0.019 1 1120 244 259 TRP N N 116.618 0.021 1 1121 245 260 ALA H H 8.778 0.005 1 1122 245 260 ALA C C 177.787 0.022 1 1123 245 260 ALA CA C 50.434 0.016 1 1124 245 260 ALA CB C 23.122 0.041 1 1125 245 260 ALA N N 119.540 0.019 1 1126 246 261 ALA H H 10.770 0.001 1 1127 246 261 ALA C C 174.940 0.005 1 1128 246 261 ALA CA C 50.874 0.044 1 1129 246 261 ALA CB C 23.881 0.013 1 1130 246 261 ALA N N 131.735 0.036 1 1131 247 262 VAL H H 8.355 0.011 1 1132 247 262 VAL C C 172.722 0.005 1 1133 247 262 VAL CA C 59.098 0.023 1 1134 247 262 VAL CB C 34.925 0.014 1 1135 247 262 VAL N N 117.815 0.078 1 1136 248 263 VAL H H 8.177 0.003 1 1137 248 263 VAL C C 176.147 0.01 1 1138 248 263 VAL CA C 61.947 0.021 1 1139 248 263 VAL CB C 30.980 0.02 1 1140 248 263 VAL N N 126.041 0.038 1 1141 249 264 VAL H H 9.235 0.003 1 1142 249 264 VAL C C 172.543 . 1 1143 249 264 VAL CA C 56.701 . 1 1144 249 264 VAL CB C 32.023 . 1 1145 249 264 VAL N N 124.201 0.079 1 1146 250 265 PRO C C 177.846 0.027 1 1147 250 265 PRO CA C 61.218 0.064 1 1148 250 265 PRO CB C 31.070 0.01 1 1149 251 266 SER H H 8.084 0.007 1 1150 251 266 SER C C 176.356 0.04 1 1151 251 266 SER CA C 59.435 0.041 1 1152 251 266 SER CB C 62.403 0.037 1 1153 251 266 SER N N 120.344 0.009 1 1154 252 267 GLY H H 9.569 0.003 1 1155 252 267 GLY C C 175.800 0.007 1 1156 252 267 GLY CA C 45.190 0.006 1 1157 252 267 GLY N N 117.829 0.029 1 1158 253 268 GLU H H 8.212 0.002 1 1159 253 268 GLU C C 177.610 0.013 1 1160 253 268 GLU CA C 55.649 0.041 1 1161 253 268 GLU CB C 29.201 0.058 1 1162 253 268 GLU N N 119.960 0.027 1 1163 254 269 GLU H H 10.435 0.004 1 1164 254 269 GLU C C 179.090 0.017 1 1165 254 269 GLU CA C 62.242 0.031 1 1166 254 269 GLU CB C 29.087 0.023 1 1167 254 269 GLU N N 121.352 0.036 1 1168 255 270 GLN H H 9.072 0.003 1 1169 255 270 GLN C C 177.163 0.014 1 1170 255 270 GLN CA C 57.581 0.036 1 1171 255 270 GLN CB C 27.112 0.04 1 1172 255 270 GLN N N 114.657 0.024 1 1173 256 271 ARG H H 8.333 0.002 1 1174 256 271 ARG C C 176.334 0.006 1 1175 256 271 ARG CA C 56.941 0.018 1 1176 256 271 ARG CB C 30.015 0.011 1 1177 256 271 ARG N N 118.728 0.026 1 1178 257 272 TYR H H 8.069 0.001 1 1179 257 272 TYR C C 176.390 0.002 1 1180 257 272 TYR CA C 57.378 0.027 1 1181 257 272 TYR CB C 39.557 0.01 1 1182 257 272 TYR N N 120.779 0.025 1 1183 258 273 THR H H 9.432 0.002 1 1184 258 273 THR C C 172.394 0.004 1 1185 258 273 THR CA C 59.093 0.036 1 1186 258 273 THR CB C 70.936 0.017 1 1187 258 273 THR N N 113.884 0.032 1 1188 259 274 CYS H H 9.194 0.002 1 1189 259 274 CYS C C 172.312 0.005 1 1190 259 274 CYS CA C 51.754 0.047 1 1191 259 274 CYS CB C 40.255 0.016 1 1192 259 274 CYS N N 125.466 0.042 1 1193 260 275 HIS H H 9.290 0.001 1 1194 260 275 HIS C C 174.887 0.007 1 1195 260 275 HIS CA C 54.444 0.009 1 1196 260 275 HIS CB C 30.707 0.022 1 1197 260 275 HIS N N 129.222 0.048 1 1198 261 276 VAL H H 8.557 0.002 1 1199 261 276 VAL C C 174.359 0.005 1 1200 261 276 VAL CA C 60.585 0.006 1 1201 261 276 VAL CB C 40.427 9.478 1 1202 261 276 VAL N N 125.438 0.108 1 1203 262 277 GLN H H 8.569 0.004 1 1204 262 277 GLN C C 173.927 0.007 1 1205 262 277 GLN CA C 54.050 0.015 1 1206 262 277 GLN CB C 31.123 0.01 1 1207 262 277 GLN N N 125.018 0.078 1 1208 263 278 HIS H H 8.133 0.001 1 1209 263 278 HIS C C 175.288 0.003 1 1210 263 278 HIS CA C 57.854 0.02 1 1211 263 278 HIS CB C 35.683 0.013 1 1212 263 278 HIS N N 123.313 0.04 1 1213 264 279 GLU H H 8.394 0.002 1 1214 264 279 GLU C C 177.077 0.004 1 1215 264 279 GLU CA C 58.718 0.032 1 1216 264 279 GLU CB C 29.359 0.012 1 1217 264 279 GLU N N 127.446 0.05 1 1218 265 280 GLY H H 10.709 0.005 1 1219 265 280 GLY C C 173.437 0.017 1 1220 265 280 GLY CA C 45.006 0.012 1 1221 265 280 GLY N N 110.978 0.048 1 1222 266 281 LEU H H 8.121 0.003 1 1223 266 281 LEU C C 175.737 . 1 1224 266 281 LEU CA C 51.192 . 1 1225 266 281 LEU CB C 41.552 . 1 1226 266 281 LEU N N 122.385 0.033 1 1227 267 282 PRO C C 175.943 . 1 1228 267 282 PRO CA C 63.490 0.003 1 1229 267 282 PRO CB C 31.097 0.018 1 1230 268 283 LYS H H 7.989 0.014 1 1231 268 283 LYS CA C 54.045 . 1 1232 268 283 LYS CB C 31.950 . 1 1233 268 283 LYS N N 121.626 0.082 1 1234 269 284 PRO CA C 63.142 0.037 1 1235 269 284 PRO CB C 31.661 . 1 1236 270 285 LEU H H 8.422 0.006 1 1237 270 285 LEU C C 176.832 . 1 1238 270 285 LEU CA C 53.672 0.029 1 1239 270 285 LEU CB C 44.606 0.006 1 1240 270 285 LEU N N 123.727 0.025 1 1241 271 286 THR H H 8.331 0.009 1 1242 271 286 THR C C 173.912 0.004 1 1243 271 286 THR CA C 61.067 0.045 1 1244 271 286 THR CB C 70.033 0.037 1 1245 271 286 THR N N 117.677 0.029 1 1246 272 287 LEU H H 9.514 0.004 1 1247 272 287 LEU C C 175.094 0.005 1 1248 272 287 LEU CA C 54.489 0.029 1 1249 272 287 LEU CB C 44.544 0.005 1 1250 272 287 LEU N N 127.388 0.033 1 1251 273 288 ARG H H 8.461 0.002 1 1252 273 288 ARG C C 175.389 0.011 1 1253 273 288 ARG CA C 54.309 0.107 1 1254 273 288 ARG CB C 33.676 0.011 1 1255 273 288 ARG N N 118.737 0.029 1 1256 274 289 TRP H H 9.793 0.003 1 1257 274 289 TRP C C 174.859 0.001 1 1258 274 289 TRP CA C 58.117 0.002 1 1259 274 289 TRP CB C 28.817 0.009 1 1260 274 289 TRP N N 123.860 0.046 1 1261 275 290 GLU H H 7.685 0.007 1 1262 275 290 GLU CA C 52.506 . 1 1263 275 290 GLU CB C 30.224 . 1 1264 275 290 GLU N N 128.449 0.01 1 1265 276 291 PRO C C 176.357 . 1 1266 276 291 PRO CA C 62.608 0.036 1 1267 276 291 PRO CB C 31.125 0.006 1 1268 277 292 SER H H 7.771 0.003 1 1269 277 292 SER CA C 59.622 . 1 1270 277 292 SER CB C 64.555 . 1 1271 277 292 SER N N 121.929 0.014 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' '3D HN(COCA)CB' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '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 09t.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 2 17 SER H H 7.801 . 1 2 2 17 SER N N 115.058 . 1 3 7 22 TYR H H 8.621 . 1 4 7 22 TYR N N 118.875 . 1 5 11 26 SER H H 9.439 . 1 6 11 26 SER N N 123.616 . 1 7 13 28 SER H H 9.454 . 1 8 13 28 SER N N 122.228 . 1 9 21 36 ARG H H 8.609 . 1 10 21 36 ARG N N 126.578 . 1 11 23 38 ILE H H 8.758 . 1 12 23 38 ILE N N 125.707 . 1 13 35 50 ARG H H 8.422 . 1 14 35 50 ARG N N 114.789 . 1 15 36 51 PHE H H 9.132 . 1 16 36 51 PHE N N 123.763 . 1 17 37 52 ASP H H 8.063 . 1 18 37 52 ASP N N 129.640 . 1 19 68 83 LYS H H 8.129 . 1 20 68 83 LYS N N 117.757 . 1 21 72 87 GLN H H 7.413 . 1 22 72 87 GLN N N 116.788 . 1 23 76 91 GLU H H 7.563 . 1 24 76 91 GLU N N 120.097 . 1 25 78 93 LEU H H 8.738 . 1 26 78 93 LEU N N 120.550 . 1 27 79 94 ARG H H 7.141 . 1 28 79 94 ARG N N 119.155 . 1 29 80 95 THR H H 8.411 . 1 30 80 95 THR N N 121.498 . 1 31 87 102 GLN H H 8.940 . 1 32 87 102 GLN N N 118.511 . 1 33 95 110 LEU H H 10.012 . 1 34 95 110 LEU N N 131.517 . 1 35 96 111 GLN H H 9.240 . 1 36 96 111 GLN N N 125.880 . 1 37 97 112 ASN H H 9.227 . 1 38 97 112 ASN N N 118.229 . 1 39 101 116 CYS H H 8.916 . 1 40 101 116 CYS N N 111.553 . 1 41 102 117 ASP H H 8.995 . 1 42 102 117 ASP N N 122.104 . 1 43 112 127 GLY H H 8.611 . 1 44 112 127 GLY N N 110.923 . 1 45 118 133 TYR H H 8.631 . 1 46 118 133 TYR N N 122.427 . 1 47 119 134 ASP H H 9.690 . 1 48 119 134 ASP N N 129.539 . 1 49 120 135 GLY H H 9.277 . 1 50 120 135 GLY N N 102.377 . 1 51 121 136 LYS H H 7.414 . 1 52 121 136 LYS N N 119.664 . 1 53 127 142 ASN H H 8.848 . 1 54 127 142 ASN N N 127.140 . 1 55 132 147 SER H H 8.254 . 1 56 132 147 SER N N 117.328 . 1 57 135 150 ALA H H 9.178 . 1 58 135 150 ALA N N 133.775 . 1 59 136 151 ALA H H 8.381 . 1 60 136 151 ALA N N 125.247 . 1 61 140 155 ALA H H 8.214 . 1 62 140 155 ALA N N 119.010 . 1 63 145 160 ARG H H 7.844 . 1 64 145 160 ARG N N 117.882 . 1 65 146 161 LYS H H 7.671 . 1 66 146 161 LYS N N 121.047 . 1 67 147 162 TRP H H 9.171 . 1 68 147 162 TRP N N 123.027 . 1 69 148 163 GLU H H 9.449 . 1 70 148 163 GLU N N 126.266 . 1 71 149 164 ALA H H 7.892 . 1 72 149 164 ALA N N 123.767 . 1 73 152 167 VAL H H 8.036 . 1 74 152 167 VAL N N 119.029 . 1 75 153 168 ALA H H 9.617 . 1 76 153 168 ALA N N 121.411 . 1 77 154 169 GLU H H 7.961 . 1 78 154 169 GLU N N 116.199 . 1 79 157 172 ARG H H 9.250 . 1 80 157 172 ARG N N 121.093 . 1 81 158 173 ALA H H 7.351 . 1 82 158 173 ALA N N 118.411 . 1 83 159 174 TYR H H 7.382 . 1 84 159 174 TYR N N 119.249 . 1 85 163 178 GLU H H 8.549 . 1 86 163 178 GLU N N 129.996 . 1 87 180 195 GLN H H 7.537 . 1 88 180 195 GLN N N 113.453 . 1 stop_ save_