data_25714 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of the HLA-B2705 heavy chain in complex with the peptide pVIPR ; _BMRB_accession_number 25714 _BMRB_flat_file_name bmr25714.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-B2705 heavy chain in complex with the peptide pVIPR (RRKWRRWHL, derived from vasoactive intestinal peptide type 1 receptor). ; 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" 272 "13C chemical shifts" 719 "15N chemical shifts" 272 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 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_pVIPR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 05p.hc $05p.hc 05p.b2m $05p.b2m 05p.pVIPR $05p.pVIPR 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_05p.hc _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_05p.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_05p.pVIPR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pVIPR _Molecular_mass 1393.6 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence ; RRKWRRWHL ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 LYS 4 TRP 5 ARG 6 ARG 7 TRP 8 HIS 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 $05p.hc Human 9606 Eukaryota Metazoa Homo sapiens 2705 HLA-B $05p.b2m Human 9606 Eukaryota Metazoa Homo sapiens . B2M $05p.pVIPR 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 $05p.hc 'recombinant technology' undefined . . BL21(DE3) Rosetta2 plasmid 'pET 46 Ek/LIC' $05p.b2m 'recombinant technology' undefined . . K12 Xa90 plasmid pHN1+ $05p.pVIPR '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 $05p.pVIPR 0.33 mM 'natural abundance' $05p.b2m 0.33 mM 'natural abundance' $05p.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 05p.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 -7 8 HIS CA C 54.171 . 1 2 -6 9 VAL H H 8.087 0.018 1 3 -6 9 VAL C C 175.761 0.013 1 4 -6 9 VAL CA C 61.965 0.008 1 5 -6 9 VAL CB C 32.215 0.067 1 6 -6 9 VAL N N 122.687 0.114 1 7 -5 10 ASP H H 8.498 0.01 1 8 -5 10 ASP C C 176.262 0.001 1 9 -5 10 ASP N N 124.254 0.05 1 10 -4 11 ASP H H 8.279 0.001 1 11 -4 11 ASP N N 121.309 0.07 1 12 -3 12 ASP H H 8.333 0.014 1 13 -3 12 ASP C C 176.371 0.049 1 14 -3 12 ASP N N 121.075 0.049 1 15 -2 13 ASP H H 8.274 0.013 1 16 -2 13 ASP C C 176.459 0.009 1 17 -2 13 ASP N N 121.064 0.089 1 18 -1 14 LYS H H 8.158 0.01 1 19 -1 14 LYS CA C 55.955 0.009 1 20 -1 14 LYS CB C 32.017 0.049 1 21 -1 14 LYS N N 121.519 0.03 1 22 0 15 ILE H H 8.027 0.008 1 23 0 15 ILE C C 177.001 0.035 1 24 0 15 ILE CA C 61.537 0.048 1 25 0 15 ILE CB C 37.824 0.017 1 26 0 15 ILE N N 122.257 0.04 1 27 1 16 GLY H H 8.519 0.007 1 28 1 16 GLY C C 173.232 0.004 1 29 1 16 GLY CA C 45.331 0.016 1 30 1 16 GLY N N 113.427 0.03 1 31 2 17 SER H H 7.757 0.009 1 32 2 17 SER C C 173.761 . 1 33 2 17 SER CA C 57.566 . 1 34 2 17 SER CB C 64.559 . 1 35 2 17 SER N N 114.986 0.086 1 36 3 18 HIS H H 8.513 0.013 1 37 3 18 HIS C C 173.704 . 1 38 3 18 HIS CA C 54.670 0.042 1 39 3 18 HIS CB C 34.359 0.035 1 40 3 18 HIS N N 117.194 0.066 1 41 4 19 SER H H 9.502 0.013 1 42 4 19 SER C C 173.162 . 1 43 4 19 SER CA C 56.989 0.026 1 44 4 19 SER CB C 67.337 0.066 1 45 4 19 SER N N 116.150 0.053 1 46 5 20 MET H H 9.178 0.016 1 47 5 20 MET CB C 38.121 0.009 1 48 5 20 MET N N 124.274 0.067 1 49 6 21 ARG H H 9.070 0.018 1 50 6 21 ARG C C 173.699 0.018 1 51 6 21 ARG CA C 54.012 0.003 1 52 6 21 ARG CB C 36.019 0.021 1 53 6 21 ARG N N 125.259 0.079 1 54 7 22 TYR H H 8.636 0.015 1 55 7 22 TYR C C 174.532 0.009 1 56 7 22 TYR CA C 57.838 0.006 1 57 7 22 TYR CB C 40.910 . 1 58 7 22 TYR N N 119.227 0.172 1 59 8 23 PHE H H 8.981 . 1 60 8 23 PHE C C 177.480 0.008 1 61 8 23 PHE N N 120.621 0.028 1 62 9 24 HIS H H 9.471 . 1 63 9 24 HIS C C 173.677 0.007 1 64 9 24 HIS CA C 56.072 0.061 1 65 9 24 HIS CB C 32.352 . 1 66 9 24 HIS N N 123.463 . 1 67 10 25 THR H H 9.097 0.018 1 68 10 25 THR C C 173.617 0.021 1 69 10 25 THR CA C 63.779 0.012 1 70 10 25 THR CB C 71.593 0.032 1 71 10 25 THR N N 122.447 0.293 1 72 11 26 SER H H 9.469 0.008 1 73 11 26 SER C C 173.771 0.041 1 74 11 26 SER CA C 59.069 0.1 1 75 11 26 SER CB C 65.800 . 1 76 11 26 SER N N 123.371 0.057 1 77 12 27 VAL H H 8.999 0.047 1 78 12 27 VAL C C 177.152 0.018 1 79 12 27 VAL CA C 59.877 0.024 1 80 12 27 VAL CB C 34.356 0.078 1 81 12 27 VAL N N 123.895 0.407 1 82 13 28 SER H H 9.542 0.038 1 83 13 28 SER C C 173.724 0.011 1 84 13 28 SER CA C 57.314 . 1 85 13 28 SER CB C 64.526 0.064 1 86 13 28 SER N N 122.427 0.124 1 87 14 29 ARG H H 9.638 0.014 1 88 14 29 ARG C C 172.659 . 1 89 14 29 ARG CA C 52.864 . 1 90 14 29 ARG CB C 30.089 . 1 91 14 29 ARG N N 121.407 0.077 1 92 15 30 PRO C C 176.022 . 1 93 16 31 GLY H H 8.075 0.008 1 94 16 31 GLY CA C 44.765 0.02 1 95 16 31 GLY N N 108.020 0.047 1 96 17 32 ARG H H 8.479 0.009 1 97 17 32 ARG C C 174.373 . 1 98 17 32 ARG CA C 54.658 . 1 99 17 32 ARG N N 121.835 0.034 1 100 19 34 GLU H H 8.494 . 1 101 19 34 GLU N N 120.717 . 1 102 20 35 PRO C C 176.745 0.001 1 103 20 35 PRO CA C 63.647 0.027 1 104 20 35 PRO CB C 30.696 0.089 1 105 21 36 ARG H H 8.583 0.028 1 106 21 36 ARG C C 174.889 . 1 107 21 36 ARG CA C 55.759 0.093 1 108 21 36 ARG CB C 30.989 0.074 1 109 21 36 ARG N N 126.272 0.187 1 110 22 37 PHE H H 9.249 0.027 1 111 22 37 PHE C C 173.285 0.01 1 112 22 37 PHE CA C 56.143 0.054 1 113 22 37 PHE CB C 41.969 0.013 1 114 22 37 PHE N N 130.781 0.174 1 115 23 38 ILE H H 8.738 0.01 1 116 23 38 ILE C C 176.239 0.017 1 117 23 38 ILE CA C 59.050 0.04 1 118 23 38 ILE CB C 41.996 . 1 119 23 38 ILE N N 125.933 0.093 1 120 24 39 THR H H 9.229 0.011 1 121 24 39 THR C C 170.977 0.011 1 122 24 39 THR CA C 57.109 0.065 1 123 24 39 THR CB C 69.257 0.078 1 124 24 39 THR N N 122.352 0.066 1 125 25 40 VAL H H 8.132 0.032 1 126 25 40 VAL C C 174.274 0.002 1 127 25 40 VAL CA C 58.292 0.053 1 128 25 40 VAL CB C 35.124 0.031 1 129 25 40 VAL N N 120.050 0.072 1 130 26 41 GLY H H 8.015 0.01 1 131 26 41 GLY C C 171.848 0.012 1 132 26 41 GLY CA C 44.690 0.009 1 133 26 41 GLY N N 108.802 0.077 1 134 27 42 TYR H H 9.585 0.022 1 135 27 42 TYR C C 176.906 . 1 136 27 42 TYR CA C 57.588 0.048 1 137 27 42 TYR CB C 43.514 0.024 1 138 27 42 TYR N N 124.173 0.06 1 139 28 43 VAL H H 8.953 0.007 1 140 28 43 VAL C C 176.361 0.005 1 141 28 43 VAL CA C 62.127 0.058 1 142 28 43 VAL CB C 32.365 0.045 1 143 28 43 VAL N N 122.617 0.052 1 144 29 44 ASP H H 9.830 0.012 1 145 29 44 ASP C C 175.821 . 1 146 29 44 ASP CA C 55.995 0.013 1 147 29 44 ASP CB C 37.395 0.01 1 148 29 44 ASP N N 127.711 0.037 1 149 30 45 ASP H H 6.948 0.01 1 150 30 45 ASP C C 176.435 0.014 1 151 30 45 ASP CA C 54.737 0.02 1 152 30 45 ASP CB C 43.145 0.054 1 153 30 45 ASP N N 120.416 0.04 1 154 31 46 THR H H 9.747 0.011 1 155 31 46 THR C C 172.646 0.012 1 156 31 46 THR CA C 63.704 0.05 1 157 31 46 THR CB C 70.311 0.095 1 158 31 46 THR N N 121.326 0.05 1 159 32 47 LEU H H 8.744 0.008 1 160 32 47 LEU C C 176.741 0.004 1 161 32 47 LEU CA C 55.602 0.068 1 162 32 47 LEU CB C 41.331 0.007 1 163 32 47 LEU N N 134.791 0.044 1 164 33 48 PHE H H 9.303 0.01 1 165 33 48 PHE C C 174.742 . 1 166 33 48 PHE CA C 56.949 . 1 167 33 48 PHE CB C 43.946 0.002 1 168 33 48 PHE N N 122.494 0.064 1 169 34 49 VAL H H 6.821 0.013 1 170 34 49 VAL C C 174.906 0.023 1 171 34 49 VAL CA C 59.728 0.056 1 172 34 49 VAL CB C 37.713 0.069 1 173 34 49 VAL N N 115.385 0.069 1 174 35 50 ARG H H 8.391 0.008 1 175 35 50 ARG C C 174.185 0.01 1 176 35 50 ARG CA C 53.665 0.033 1 177 35 50 ARG CB C 32.675 0.02 1 178 35 50 ARG N N 114.403 0.064 1 179 36 51 PHE H H 9.100 0.013 1 180 36 51 PHE C C 172.306 0.011 1 181 36 51 PHE CA C 57.721 0.06 1 182 36 51 PHE CB C 43.374 0.02 1 183 36 51 PHE N N 123.937 0.071 1 184 37 52 ASP H H 8.015 0.017 1 185 37 52 ASP C C 176.526 0.005 1 186 37 52 ASP CA C 51.994 0.056 1 187 37 52 ASP CB C 43.433 0.052 1 188 37 52 ASP N N 129.482 0.052 1 189 38 53 SER H H 9.791 0.013 1 190 38 53 SER C C 175.228 0.05 1 191 38 53 SER CA C 61.161 0.085 1 192 38 53 SER CB C 62.857 0.078 1 193 38 53 SER N N 122.980 0.056 1 194 39 54 ASP H H 8.801 0.011 1 195 39 54 ASP C C 176.684 0.007 1 196 39 54 ASP CA C 53.984 0.012 1 197 39 54 ASP CB C 39.663 0.023 1 198 39 54 ASP N N 123.620 0.041 1 199 40 55 ALA H H 7.666 0.01 1 200 40 55 ALA C C 176.722 . 1 201 40 55 ALA CA C 51.759 . 1 202 40 55 ALA CB C 19.310 0.077 1 203 40 55 ALA N N 124.442 0.082 1 204 41 56 ALA H H 8.375 0.003 1 205 41 56 ALA C C 179.144 0.038 1 206 41 56 ALA CA C 54.321 . 1 207 41 56 ALA CB C 17.666 . 1 208 41 56 ALA N N 123.300 0.053 1 209 42 57 SER H H 8.178 0.009 1 210 42 57 SER CB C 62.543 . 1 211 42 57 SER N N 112.003 0.069 1 212 47 62 PRO C C 178.930 0.009 1 213 47 62 PRO CA C 61.745 0.027 1 214 47 62 PRO CB C 33.238 . 1 215 48 63 ARG H H 8.374 0.017 1 216 48 63 ARG C C 173.765 0.017 1 217 48 63 ARG CA C 52.777 0.072 1 218 48 63 ARG CB C 31.970 0.011 1 219 48 63 ARG N N 119.066 0.11 1 220 49 64 ALA H H 7.053 0.014 1 221 49 64 ALA C C 176.676 . 1 222 49 64 ALA CA C 49.236 . 1 223 49 64 ALA CB C 19.115 . 1 224 49 64 ALA N N 120.325 0.069 1 225 50 65 PRO C C 178.697 0.016 1 226 50 65 PRO CA C 64.822 . 1 227 50 65 PRO CB C 31.134 . 1 228 51 66 TRP H H 6.587 0.013 1 229 51 66 TRP C C 177.505 0.002 1 230 51 66 TRP CA C 55.092 . 1 231 51 66 TRP CB C 27.686 . 1 232 51 66 TRP N N 111.779 0.046 1 233 52 67 ILE H H 6.716 0.012 1 234 52 67 ILE C C 176.566 0.012 1 235 52 67 ILE N N 120.780 0.053 1 236 53 68 GLU H H 7.378 0.01 1 237 53 68 GLU C C 176.798 0.031 1 238 53 68 GLU CA C 59.017 0.099 1 239 53 68 GLU CB C 29.109 0.061 1 240 53 68 GLU N N 122.158 0.101 1 241 54 69 GLN H H 7.517 0.029 1 242 54 69 GLN C C 177.313 0.005 1 243 54 69 GLN CA C 56.223 0.002 1 244 54 69 GLN CB C 28.206 . 1 245 54 69 GLN N N 113.023 0.101 1 246 55 70 GLU H H 7.749 0.018 1 247 55 70 GLU C C 178.293 0.009 1 248 55 70 GLU CA C 56.584 0.004 1 249 55 70 GLU CB C 28.561 0.04 1 250 55 70 GLU N N 121.039 0.067 1 251 56 71 GLY H H 8.816 0.007 1 252 56 71 GLY C C 172.717 . 1 253 56 71 GLY CA C 45.031 . 1 254 56 71 GLY N N 109.229 0.05 1 255 57 72 PRO C C 179.105 0.019 1 256 57 72 PRO CA C 65.682 . 1 257 57 72 PRO CB C 31.415 . 1 258 58 73 GLU H H 9.382 0.005 1 259 58 73 GLU C C 179.662 . 1 260 58 73 GLU CA C 59.424 0.124 1 261 58 73 GLU CB C 27.660 0.055 1 262 58 73 GLU N N 118.122 0.058 1 263 59 74 TYR H H 8.006 0.027 1 264 59 74 TYR C C 177.614 0.005 1 265 59 74 TYR CB C 38.127 0.005 1 266 59 74 TYR N N 124.623 0.2 1 267 60 75 TRP H H 7.149 0.012 1 268 60 75 TRP C C 179.593 0.005 1 269 60 75 TRP CA C 58.644 0.05 1 270 60 75 TRP CB C 28.978 0.028 1 271 60 75 TRP N N 120.772 0.149 1 272 61 76 ASP H H 8.923 0.026 1 273 61 76 ASP C C 178.462 0.045 1 274 61 76 ASP CA C 57.529 0.042 1 275 61 76 ASP CB C 40.678 0.042 1 276 61 76 ASP N N 122.804 0.19 1 277 62 77 ARG H H 7.688 0.014 1 278 62 77 ARG C C 178.574 0.024 1 279 62 77 ARG CA C 59.570 0.045 1 280 62 77 ARG CB C 28.845 0.068 1 281 62 77 ARG N N 122.155 0.219 1 282 63 78 GLU H H 8.303 0.024 1 283 63 78 GLU C C 179.556 0.011 1 284 63 78 GLU CA C 58.501 . 1 285 63 78 GLU CB C 30.685 . 1 286 63 78 GLU N N 117.292 0.067 1 287 65 80 GLN H H 8.257 0.032 1 288 65 80 GLN C C 179.697 0.021 1 289 65 80 GLN CA C 59.547 . 1 290 65 80 GLN CB C 27.653 . 1 291 65 80 GLN N N 122.022 0.162 1 292 67 82 CYS C C 176.187 0.018 1 293 67 82 CYS CA C 65.106 . 1 294 67 82 CYS CB C 25.352 . 1 295 68 83 LYS H H 8.021 0.002 1 296 68 83 LYS C C 179.448 0.018 1 297 68 83 LYS CA C 59.696 . 1 298 68 83 LYS CB C 31.759 . 1 299 68 83 LYS N N 117.437 0.045 1 300 72 87 GLN H H 7.488 0.02 1 301 72 87 GLN N N 117.290 0.007 1 302 73 88 THR CB C 68.177 . 1 303 74 89 ASP H H 9.024 0.013 1 304 74 89 ASP C C 178.553 0.014 1 305 74 89 ASP CA C 56.918 0.075 1 306 74 89 ASP CB C 39.265 0.066 1 307 74 89 ASP N N 122.049 0.078 1 308 75 90 ARG H H 7.772 0.018 1 309 75 90 ARG C C 179.533 0.025 1 310 75 90 ARG CA C 60.225 0.002 1 311 75 90 ARG CB C 29.343 0.041 1 312 75 90 ARG N N 119.593 0.052 1 313 76 91 GLU H H 7.592 0.013 1 314 76 91 GLU C C 179.008 0.081 1 315 76 91 GLU CA C 58.503 0.088 1 316 76 91 GLU CB C 28.729 0.038 1 317 76 91 GLU N N 120.185 0.205 1 318 77 92 ASP H H 9.343 0.057 1 319 77 92 ASP C C 178.709 0.017 1 320 77 92 ASP CA C 57.251 . 1 321 77 92 ASP CB C 40.254 . 1 322 77 92 ASP N N 123.344 0.164 1 323 78 93 LEU H H 8.823 0.003 1 324 78 93 LEU C C 180.285 0.003 1 325 78 93 LEU CA C 58.509 . 1 326 78 93 LEU CB C 41.237 . 1 327 78 93 LEU N N 120.626 0.085 1 328 79 94 ARG H H 7.142 0.011 1 329 79 94 ARG C C 179.510 0.001 1 330 79 94 ARG CA C 59.051 . 1 331 79 94 ARG CB C 28.543 0.022 1 332 79 94 ARG N N 119.281 0.088 1 333 80 95 THR H H 8.321 0.062 1 334 80 95 THR C C 176.119 0.017 1 335 80 95 THR CA C 65.615 0.125 1 336 80 95 THR CB C 67.452 0.068 1 337 80 95 THR N N 121.458 0.13 1 338 81 96 LEU H H 8.322 0.013 1 339 81 96 LEU C C 178.720 0.006 1 340 81 96 LEU CA C 58.575 0.009 1 341 81 96 LEU CB C 40.25 . 1 342 81 96 LEU N N 122.259 0.131 1 343 82 97 LEU H H 7.181 0.014 1 344 82 97 LEU C C 180.603 0.006 1 345 82 97 LEU CA C 58.050 . 1 346 82 97 LEU CB C 40.631 . 1 347 82 97 LEU N N 116.897 0.115 1 348 83 98 ARG H H 7.214 0.014 1 349 83 98 ARG C C 180.782 0.042 1 350 83 98 ARG CA C 58.265 0.04 1 351 83 98 ARG CB C 28.69 18.425 1 352 83 98 ARG N N 117.411 0.044 1 353 84 99 TYR H H 8.728 0.021 1 354 84 99 TYR C C 179.245 0.006 1 355 84 99 TYR CA C 57.203 0.037 1 356 84 99 TYR CB C 36.322 0.018 1 357 84 99 TYR N N 120.922 0.1 1 358 85 100 TYR H H 8.092 0.014 1 359 85 100 TYR C C 175.180 0.001 1 360 85 100 TYR CA C 59.073 0.072 1 361 85 100 TYR CB C 37.418 0.028 1 362 85 100 TYR N N 113.530 0.074 1 363 86 101 ASN H H 7.959 0.011 1 364 86 101 ASN C C 174.897 0.01 1 365 86 101 ASN CA C 54.331 0.087 1 366 86 101 ASN CB C 36.831 0.001 1 367 86 101 ASN N N 121.321 0.044 1 368 87 102 GLN H H 8.949 0.008 1 369 87 102 GLN CB C 30.942 . 1 370 87 102 GLN N N 118.483 0.047 1 371 91 106 GLY H H 7.533 0.004 1 372 91 106 GLY C C 172.470 0.001 1 373 91 106 GLY CA C 43.978 0.025 1 374 91 106 GLY N N 105.724 0.119 1 375 92 107 SER H H 8.058 0.019 1 376 92 107 SER C C 174.786 0.013 1 377 92 107 SER CA C 57.263 . 1 378 92 107 SER N N 115.290 0.103 1 379 93 108 HIS H H 8.580 0.021 1 380 93 108 HIS C C 173.216 0.016 1 381 93 108 HIS CA C 54.701 0.044 1 382 93 108 HIS CB C 33.247 0.008 1 383 93 108 HIS N N 124.546 0.116 1 384 94 109 THR H H 8.628 0.011 1 385 94 109 THR CA C 61.680 0.038 1 386 94 109 THR CB C 71.027 0.078 1 387 94 109 THR N N 114.416 0.073 1 388 95 110 LEU H H 9.807 0.065 1 389 95 110 LEU CA C 53.782 0.053 1 390 95 110 LEU CB C 45.960 0.031 1 391 95 110 LEU N N 130.815 0.103 1 392 96 111 GLN H H 9.204 0.008 1 393 96 111 GLN C C 174.934 0.066 1 394 96 111 GLN CA C 53.501 0.035 1 395 96 111 GLN CB C 36.401 . 1 396 96 111 GLN N N 125.512 0.095 1 397 97 112 ASN H H 9.328 0.023 1 398 97 112 ASN C C 174.794 0.011 1 399 97 112 ASN CB C 45.242 0.039 1 400 97 112 ASN N N 117.483 0.16 1 401 98 113 MET H H 9.858 0.147 1 402 98 113 MET C C 174.255 0.003 1 403 98 113 MET CA C 54.305 0.009 1 404 98 113 MET CB C 35.999 0.091 1 405 98 113 MET N N 132.363 0.1 1 406 99 114 TYR H H 8.488 0.027 1 407 99 114 TYR C C 173.169 0.02 1 408 99 114 TYR CA C 57.423 0.019 1 409 99 114 TYR CB C 41.766 0.019 1 410 99 114 TYR N N 119.055 0.231 1 411 100 115 GLY H H 8.712 0.018 1 412 100 115 GLY C C 170.508 0.003 1 413 100 115 GLY CA C 45.358 0.002 1 414 100 115 GLY N N 104.861 0.173 1 415 101 116 CYS H H 8.855 0.048 1 416 101 116 CYS C C 171.780 0.024 1 417 101 116 CYS CA C 53.153 0.019 1 418 101 116 CYS CB C 48.953 0.028 1 419 101 116 CYS N N 111.291 0.26 1 420 102 117 ASP H H 8.992 0.02 1 421 102 117 ASP C C 176.253 0.005 1 422 102 117 ASP CA C 52.439 0.082 1 423 102 117 ASP CB C 42.266 0.023 1 424 102 117 ASP N N 121.537 0.104 1 425 103 118 VAL H H 9.539 0.015 1 426 103 118 VAL C C 175.396 0.013 1 427 103 118 VAL CA C 59.613 0.032 1 428 103 118 VAL CB C 34.665 0.088 1 429 103 118 VAL N N 121.244 0.124 1 430 104 119 GLY H H 8.549 0.015 1 431 104 119 GLY CA C 44.210 . 1 432 104 119 GLY N N 111.311 0.075 1 433 105 120 PRO C C 176.908 0.012 1 434 105 120 PRO CA C 64.464 . 1 435 105 120 PRO CB C 31.161 . 1 436 106 121 ASP H H 8.086 0.013 1 437 106 121 ASP C C 177.377 0.002 1 438 106 121 ASP CA C 52.707 0.036 1 439 106 121 ASP CB C 39.682 0.005 1 440 106 121 ASP N N 115.681 0.044 1 441 107 122 GLY H H 8.414 0.01 1 442 107 122 GLY C C 173.316 0.016 1 443 107 122 GLY CA C 45.284 . 1 444 107 122 GLY N N 108.787 0.05 1 445 108 123 ARG H H 7.551 0.006 1 446 108 123 ARG C C 176.407 0.006 1 447 108 123 ARG CA C 54.701 0.006 1 448 108 123 ARG CB C 30.640 0.058 1 449 108 123 ARG N N 118.843 0.048 1 450 109 124 LEU H H 8.717 0.005 1 451 109 124 LEU C C 176.685 0.013 1 452 109 124 LEU CA C 56.487 0.013 1 453 109 124 LEU CB C 41.396 0.047 1 454 109 124 LEU N N 122.720 0.048 1 455 110 125 LEU H H 9.453 0.013 1 456 110 125 LEU C C 177.415 0.003 1 457 110 125 LEU CA C 55.756 . 1 458 110 125 LEU CB C 43.056 0.096 1 459 110 125 LEU N N 129.978 0.062 1 460 111 126 ARG H H 7.322 0.011 1 461 111 126 ARG C C 174.164 0.005 1 462 111 126 ARG N N 116.242 0.093 1 463 112 127 GLY H H 8.663 0.063 1 464 112 127 GLY C C 170.450 0.008 1 465 112 127 GLY CA C 43.559 0.001 1 466 112 127 GLY N N 110.677 0.173 1 467 113 128 TYR H H 8.519 0.007 1 468 113 128 TYR C C 177.108 0.004 1 469 113 128 TYR CA C 56.260 0.03 1 470 113 128 TYR CB C 41.936 0.014 1 471 113 128 TYR N N 117.023 0.158 1 472 114 129 HIS H H 9.898 0.046 1 473 114 129 HIS C C 173.729 0.014 1 474 114 129 HIS CA C 59.093 0.041 1 475 114 129 HIS CB C 30.276 0.007 1 476 114 129 HIS N N 119.393 0.062 1 477 115 130 GLN H H 9.864 0.019 1 478 115 130 GLN C C 175.380 0.006 1 479 115 130 GLN CA C 55.608 0.042 1 480 115 130 GLN CB C 32.564 0.079 1 481 115 130 GLN N N 125.943 0.424 1 482 116 131 ASP H H 9.284 0.116 1 483 116 131 ASP C C 175.746 0.011 1 484 116 131 ASP CA C 54.127 0.029 1 485 116 131 ASP CB C 45.654 0.043 1 486 116 131 ASP N N 123.106 0.464 1 487 117 132 ALA H H 9.049 0.101 1 488 117 132 ALA C C 175.386 0.003 1 489 117 132 ALA CA C 51.294 0.02 1 490 117 132 ALA CB C 19.307 0.042 1 491 117 132 ALA N N 125.403 0.403 1 492 118 133 TYR H H 8.414 0.112 1 493 118 133 TYR C C 175.070 0.005 1 494 118 133 TYR CA C 54.252 0.031 1 495 118 133 TYR CB C 40.478 0.003 1 496 118 133 TYR N N 122.288 0.104 1 497 119 134 ASP H H 9.738 0.017 1 498 119 134 ASP C C 174.653 0.022 1 499 119 134 ASP CA C 55.329 0.126 1 500 119 134 ASP CB C 38.203 0.094 1 501 119 134 ASP N N 129.403 0.05 1 502 120 135 GLY H H 9.414 0.04 1 503 120 135 GLY C C 171.959 0.028 1 504 120 135 GLY CA C 44.288 0.013 1 505 120 135 GLY N N 102.480 0.174 1 506 121 136 LYS H H 7.371 0.023 1 507 121 136 LYS C C 174.904 0.002 1 508 121 136 LYS CA C 53.631 0.036 1 509 121 136 LYS CB C 34.067 0.037 1 510 121 136 LYS N N 118.857 0.248 1 511 122 137 ASP H H 8.465 0.017 1 512 122 137 ASP C C 173.998 0.01 1 513 122 137 ASP CA C 57.797 . 1 514 122 137 ASP CB C 41.106 . 1 515 122 137 ASP N N 121.713 0.217 1 516 123 138 TYR H H 8.855 0.145 1 517 123 138 TYR C C 172.155 0.004 1 518 123 138 TYR CA C 60.276 0.029 1 519 123 138 TYR CB C 40.457 . 1 520 123 138 TYR N N 120.765 1.296 1 521 124 139 ILE H H 7.599 0.13 1 522 124 139 ILE C C 173.693 0.024 1 523 124 139 ILE CA C 60.303 . 1 524 124 139 ILE CB C 41.096 0.039 1 525 124 139 ILE N N 114.562 0.089 1 526 125 140 ALA H H 8.926 0.015 1 527 125 140 ALA C C 175.613 0.082 1 528 125 140 ALA CA C 51.384 0.103 1 529 125 140 ALA CB C 22.946 0.069 1 530 125 140 ALA N N 131.924 0.111 1 531 126 141 LEU H H 9.208 0.086 1 532 126 141 LEU C C 176.904 0.01 1 533 126 141 LEU CA C 54.567 . 1 534 126 141 LEU CB C 43.198 0.052 1 535 126 141 LEU N N 126.036 0.062 1 536 127 142 ASN H H 8.802 0.077 1 537 127 142 ASN C C 176.498 0.017 1 538 127 142 ASN CA C 52.812 0.002 1 539 127 142 ASN CB C 37.609 0.029 1 540 127 142 ASN N N 126.802 0.808 1 541 128 143 GLU H H 8.972 0.009 1 542 128 143 GLU C C 176.564 0.015 1 543 128 143 GLU CA C 59.000 0.085 1 544 128 143 GLU CB C 28.776 0.014 1 545 128 143 GLU N N 119.942 0.037 1 546 129 144 ASP H H 7.509 0.007 1 547 129 144 ASP C C 176.862 0.001 1 548 129 144 ASP CA C 53.944 0.042 1 549 129 144 ASP CB C 39.263 0.002 1 550 129 144 ASP N N 116.277 0.056 1 551 130 145 LEU H H 8.735 0.022 1 552 130 145 LEU C C 175.382 0.012 1 553 130 145 LEU CA C 55.413 0.086 1 554 130 145 LEU CB C 38.225 0.052 1 555 130 145 LEU N N 117.163 0.074 1 556 131 146 SER H H 8.432 0.011 1 557 131 146 SER C C 172.520 0.006 1 558 131 146 SER CA C 57.744 0.092 1 559 131 146 SER CB C 65.404 0.087 1 560 131 146 SER N N 109.310 0.134 1 561 132 147 SER H H 8.151 0.018 1 562 132 147 SER C C 171.770 0.013 1 563 132 147 SER CA C 56.529 0.028 1 564 132 147 SER CB C 65.871 0.049 1 565 132 147 SER N N 117.139 0.046 1 566 133 148 TRP H H 8.549 0.03 1 567 133 148 TRP C C 177.269 0.015 1 568 133 148 TRP CA C 55.766 . 1 569 133 148 TRP CB C 33.003 . 1 570 133 148 TRP N N 119.492 0.04 1 571 134 149 THR H H 9.652 0.023 1 572 134 149 THR C C 173.880 0.014 1 573 134 149 THR CA C 63.085 0.029 1 574 134 149 THR CB C 70.055 0.092 1 575 134 149 THR N N 118.438 0.053 1 576 135 150 ALA H H 9.201 0.016 1 577 135 150 ALA C C 177.485 0.023 1 578 135 150 ALA CA C 50.235 0.032 1 579 135 150 ALA CB C 19.550 0.081 1 580 135 150 ALA N N 134.047 0.051 1 581 136 151 ALA H H 8.456 0.034 1 582 136 151 ALA C C 177.156 0.002 1 583 136 151 ALA CA C 54.588 0.057 1 584 136 151 ALA CB C 19.908 . 1 585 136 151 ALA N N 125.349 0.064 1 586 137 152 ASP H H 7.348 0.009 1 587 137 152 ASP C C 176.206 0.02 1 588 137 152 ASP CA C 52.638 . 1 589 137 152 ASP CB C 41.373 . 1 590 137 152 ASP N N 114.440 0.097 1 591 138 153 THR H H 7.911 0.006 1 592 138 153 THR C C 176.762 0.01 1 593 138 153 THR CA C 65.250 . 1 594 138 153 THR CB C 68.347 0.056 1 595 138 153 THR N N 109.974 0.099 1 596 139 154 ALA H H 7.776 0.009 1 597 139 154 ALA C C 178.361 0.011 1 598 139 154 ALA CA C 54.638 0.016 1 599 139 154 ALA CB C 16.791 0.063 1 600 139 154 ALA N N 127.979 0.054 1 601 140 155 ALA H H 8.236 0.018 1 602 140 155 ALA C C 179.920 0.018 1 603 140 155 ALA CA C 53.984 0.077 1 604 140 155 ALA CB C 18.911 0.04 1 605 140 155 ALA N N 119.029 0.096 1 606 141 156 GLN H H 7.579 0.033 1 607 141 156 GLN C C 178.630 0.01 1 608 141 156 GLN CA C 58.410 0.088 1 609 141 156 GLN CB C 27.643 0.036 1 610 141 156 GLN N N 117.098 0.181 1 611 142 157 ILE H H 7.821 0.015 1 612 142 157 ILE C C 179.880 0.014 1 613 142 157 ILE CA C 65.543 . 1 614 142 157 ILE CB C 36.111 . 1 615 142 157 ILE N N 124.001 0.053 1 616 143 158 THR H H 6.981 0.079 1 617 143 158 THR C C 174.713 0.005 1 618 143 158 THR CA C 66.601 0.014 1 619 143 158 THR CB C 67.949 . 1 620 143 158 THR N N 118.091 0.133 1 621 144 159 GLN H H 8.652 0.083 1 622 144 159 GLN C C 177.262 0.0 1 623 144 159 GLN CA C 59.740 0.031 1 624 144 159 GLN CB C 27.219 0.022 1 625 144 159 GLN N N 120.921 0.274 1 626 145 160 ARG H H 7.701 0.053 1 627 145 160 ARG C C 180.503 0.01 1 628 145 160 ARG CA C 59.248 0.033 1 629 145 160 ARG CB C 29.315 . 1 630 145 160 ARG N N 117.807 0.086 1 631 146 161 LYS H H 7.677 0.021 1 632 146 161 LYS C C 180.165 0.003 1 633 146 161 LYS CB C 31.329 . 1 634 146 161 LYS N N 120.988 0.068 1 635 147 162 TRP H H 9.217 0.049 1 636 147 162 TRP C C 181.618 0.039 1 637 147 162 TRP CA C 58.186 0.039 1 638 147 162 TRP CB C 27.430 0.007 1 639 147 162 TRP N N 123.192 0.185 1 640 148 163 GLU H H 9.340 0.016 1 641 148 163 GLU C C 180.252 0.008 1 642 148 163 GLU CA C 59.951 0.033 1 643 148 163 GLU CB C 28.806 . 1 644 148 163 GLU N N 126.358 0.104 1 645 149 164 ALA H H 7.867 0.018 1 646 149 164 ALA C C 179.307 . 1 647 149 164 ALA CA C 54.951 0.037 1 648 149 164 ALA CB C 17.338 0.065 1 649 149 164 ALA N N 123.955 0.068 1 650 150 165 ALA H H 7.738 0.093 1 651 150 165 ALA C C 176.089 0.015 1 652 150 165 ALA CA C 51.555 0.039 1 653 150 165 ALA CB C 18.694 0.051 1 654 150 165 ALA N N 116.997 0.053 1 655 151 166 ARG H H 7.817 0.033 1 656 151 166 ARG C C 176.595 0.007 1 657 151 166 ARG CA C 57.049 . 1 658 151 166 ARG CB C 25.742 0.01 1 659 151 166 ARG N N 115.227 0.06 1 660 152 167 VAL H H 7.932 0.068 1 661 152 167 VAL C C 178.043 0.011 1 662 152 167 VAL CA C 66.242 0.071 1 663 152 167 VAL N N 119.250 0.399 1 664 153 168 ALA H H 9.501 0.088 1 665 153 168 ALA C C 178.521 0.005 1 666 153 168 ALA CA C 55.873 0.052 1 667 153 168 ALA CB C 15.879 . 1 668 153 168 ALA N N 121.557 0.049 1 669 154 169 GLU H H 8.023 0.028 1 670 154 169 GLU C C 179.975 0.077 1 671 154 169 GLU CA C 59.813 0.014 1 672 154 169 GLU CB C 28.803 0.016 1 673 154 169 GLU N N 116.965 0.338 1 674 155 170 GLN H H 7.459 0.029 1 675 155 170 GLN CB C 28.616 . 1 676 155 170 GLN N N 119.919 0.303 1 677 157 172 ARG H H 9.382 0.008 1 678 157 172 ARG C C 177.171 . 1 679 157 172 ARG CA C 58.597 . 1 680 157 172 ARG CB C 29.715 . 1 681 157 172 ARG N N 121.255 0.049 1 682 158 173 ALA H H 7.444 0.027 1 683 158 173 ALA C C 182.179 0.003 1 684 158 173 ALA CA C 54.868 0.083 1 685 158 173 ALA CB C 16.358 0.034 1 686 158 173 ALA N N 120.434 1.457 1 687 159 174 TYR H H 7.522 0.013 1 688 159 174 TYR C C 176.691 0.005 1 689 159 174 TYR CA C 58.900 . 1 690 159 174 TYR N N 118.527 0.587 1 691 160 175 LEU CA C 57.924 . 1 692 161 176 GLU H H 8.366 0.112 1 693 161 176 GLU C C 177.034 0.002 1 694 161 176 GLU CA C 57.105 0.135 1 695 161 176 GLU CB C 30.277 . 1 696 161 176 GLU N N 109.984 0.278 1 697 162 177 GLY H H 7.326 0.016 1 698 162 177 GLY C C 173.332 0.003 1 699 162 177 GLY CA C 45.543 0.007 1 700 162 177 GLY N N 108.081 0.057 1 701 163 178 GLU H H 8.552 0.006 1 702 163 178 GLU C C 177.298 0.009 1 703 163 178 GLU CA C 60.590 0.093 1 704 163 178 GLU CB C 31.158 0.022 1 705 163 178 GLU N N 129.757 0.071 1 706 164 179 CYS H H 8.930 0.107 1 707 164 179 CYS C C 175.502 0.001 1 708 164 179 CYS CA C 61.837 0.034 1 709 164 179 CYS CB C 41.730 0.09 1 710 164 179 CYS N N 118.147 0.201 1 711 165 180 VAL H H 6.381 0.012 1 712 165 180 VAL C C 178.028 0.008 1 713 165 180 VAL CA C 65.473 0.055 1 714 165 180 VAL CB C 31.572 0.167 1 715 165 180 VAL N N 114.766 0.077 1 716 166 181 GLU H H 8.347 0.016 1 717 166 181 GLU C C 180.286 0.002 1 718 166 181 GLU CA C 59.249 0.019 1 719 166 181 GLU CB C 29.248 0.08 1 720 166 181 GLU N N 120.496 0.081 1 721 167 182 TRP H H 9.054 0.061 1 722 167 182 TRP C C 176.035 0.019 1 723 167 182 TRP CA C 61.364 . 1 724 167 182 TRP CB C 26.416 . 1 725 167 182 TRP N N 120.619 0.08 1 726 168 183 LEU H H 7.934 0.014 1 727 168 183 LEU C C 178.569 0.024 1 728 168 183 LEU CA C 58.870 0.094 1 729 168 183 LEU CB C 39.853 0.052 1 730 168 183 LEU N N 121.005 0.066 1 731 169 184 ARG H H 8.094 0.011 1 732 169 184 ARG C C 178.943 . 1 733 169 184 ARG CA C 60.035 0.039 1 734 169 184 ARG CB C 28.754 0.011 1 735 169 184 ARG N N 116.689 0.078 1 736 170 185 ARG H H 7.309 0.019 1 737 170 185 ARG C C 178.509 0.029 1 738 170 185 ARG CA C 58.742 0.126 1 739 170 185 ARG CB C 28.838 0.024 1 740 170 185 ARG N N 122.168 0.051 1 741 171 186 TYR H H 8.457 0.026 1 742 171 186 TYR C C 178.464 0.009 1 743 171 186 TYR CA C 57.191 . 1 744 171 186 TYR CB C 35.786 . 1 745 171 186 TYR N N 121.605 0.033 1 746 172 187 LEU H H 8.435 0.018 1 747 172 187 LEU C C 179.151 0.008 1 748 172 187 LEU CA C 57.248 0.055 1 749 172 187 LEU CB C 40.672 0.046 1 750 172 187 LEU N N 117.279 0.057 1 751 173 188 GLU H H 7.499 0.002 1 752 173 188 GLU C C 179.698 0.004 1 753 173 188 GLU CA C 58.085 . 1 754 173 188 GLU CB C 28.517 . 1 755 173 188 GLU N N 118.601 0.005 1 756 174 189 ASN H H 8.763 0.003 1 757 174 189 ASN C C 177.868 0.007 1 758 174 189 ASN CA C 55.254 . 1 759 174 189 ASN CB C 36.587 . 1 760 174 189 ASN N N 121.192 0.113 1 761 175 190 GLY H H 8.780 0.023 1 762 175 190 GLY C C 175.085 0.018 1 763 175 190 GLY CA C 44.660 0.054 1 764 175 190 GLY N N 108.837 0.085 1 765 176 191 LYS H H 6.972 0.012 1 766 176 191 LYS C C 177.534 0.002 1 767 176 191 LYS CA C 60.917 . 1 768 176 191 LYS CB C 31.718 0.082 1 769 176 191 LYS N N 122.871 0.05 1 770 177 192 GLU H H 8.710 0.017 1 771 177 192 GLU C C 176.468 0.011 1 772 177 192 GLU CA C 58.922 . 1 773 177 192 GLU CB C 28.899 0.06 1 774 177 192 GLU N N 116.883 2.636 1 775 178 193 THR H H 7.661 0.012 1 776 178 193 THR C C 176.464 . 1 777 178 193 THR CA C 61.880 0.031 1 778 178 193 THR CB C 69.433 0.001 1 779 178 193 THR N N 105.412 0.084 1 780 179 194 LEU H H 8.573 0.012 1 781 179 194 LEU C C 179.464 0.003 1 782 179 194 LEU CA C 55.936 6.301 1 783 179 194 LEU N N 120.515 0.055 1 784 180 195 GLN H H 7.533 0.011 1 785 180 195 GLN C C 174.120 0.005 1 786 180 195 GLN CA C 55.256 . 1 787 180 195 GLN CB C 28.210 0.013 1 788 180 195 GLN N N 113.425 0.081 1 789 181 196 ARG H H 7.099 0.016 1 790 181 196 ARG C C 174.322 0.001 1 791 181 196 ARG CA C 54.782 0.03 1 792 181 196 ARG CB C 31.588 0.042 1 793 181 196 ARG N N 120.888 0.042 1 794 182 197 ALA H H 8.639 0.01 1 795 182 197 ALA C C 177.136 0.008 1 796 182 197 ALA CA C 51.134 0.015 1 797 182 197 ALA CB C 19.130 0.079 1 798 182 197 ALA N N 128.461 0.039 1 799 183 198 ASP H H 9.630 0.013 1 800 183 198 ASP C C 173.866 . 1 801 183 198 ASP CB C 42.277 . 1 802 183 198 ASP N N 126.061 0.056 1 803 185 200 PRO C C 176.712 0.007 1 804 185 200 PRO CA C 61.877 0.011 1 805 185 200 PRO CB C 31.058 0.039 1 806 186 201 LYS H H 9.662 0.007 1 807 186 201 LYS C C 178.178 0.02 1 808 186 201 LYS CA C 56.383 0.012 1 809 186 201 LYS CB C 31.221 0.032 1 810 186 201 LYS N N 125.754 0.038 1 811 187 202 THR H H 8.464 0.009 1 812 187 202 THR C C 174.578 0.011 1 813 187 202 THR CA C 59.144 0.083 1 814 187 202 THR CB C 71.568 0.098 1 815 187 202 THR N N 116.897 0.169 1 816 188 203 HIS H H 8.233 0.01 1 817 188 203 HIS C C 172.779 0.005 1 818 188 203 HIS CA C 56.349 0.024 1 819 188 203 HIS CB C 31.898 0.033 1 820 188 203 HIS N N 116.677 0.044 1 821 189 204 VAL H H 8.771 0.015 1 822 189 204 VAL C C 176.536 0.007 1 823 189 204 VAL CA C 60.569 0.024 1 824 189 204 VAL CB C 34.481 0.017 1 825 189 204 VAL N N 121.347 0.057 1 826 190 205 THR H H 9.890 0.005 1 827 190 205 THR C C 171.955 0.024 1 828 190 205 THR CA C 60.464 0.02 1 829 190 205 THR CB C 69.972 0.086 1 830 190 205 THR N N 119.541 0.04 1 831 191 206 HIS H H 7.953 0.02 1 832 191 206 HIS C C 174.535 0.013 1 833 191 206 HIS CA C 55.228 0.07 1 834 191 206 HIS CB C 33.472 0.039 1 835 191 206 HIS N N 122.788 0.048 1 836 192 207 HIS H H 8.410 0.009 1 837 192 207 HIS C C 172.841 . 1 838 192 207 HIS CA C 51.891 . 1 839 192 207 HIS CB C 29.426 . 1 840 192 207 HIS N N 123.829 0.031 1 841 193 208 PRO C C 177.054 . 1 842 193 208 PRO CA C 63.939 0.04 1 843 193 208 PRO CB C 31.524 0.005 1 844 194 209 ILE H H 8.587 0.006 1 845 194 209 ILE C C 175.499 0.005 1 846 194 209 ILE CA C 62.125 0.024 1 847 194 209 ILE CB C 39.450 0.01 1 848 194 209 ILE N N 123.773 0.132 1 849 195 210 SER H H 8.359 0.012 1 850 195 210 SER C C 174.036 . 1 851 195 210 SER CA C 56.472 . 1 852 195 210 SER CB C 64.840 . 1 853 195 210 SER N N 116.306 0.062 1 854 196 211 ASP C C 176.663 . 1 855 196 211 ASP CB C 39.928 . 1 856 197 212 HIS H H 8.240 0.014 1 857 197 212 HIS C C 175.973 0.028 1 858 197 212 HIS CA C 56.062 . 1 859 197 212 HIS CB C 31.431 0.036 1 860 197 212 HIS N N 114.226 0.059 1 861 198 213 GLU H H 7.474 0.012 1 862 198 213 GLU C C 174.577 0.005 1 863 198 213 GLU CA C 55.325 0.069 1 864 198 213 GLU CB C 34.526 0.022 1 865 198 213 GLU N N 120.863 0.078 1 866 199 214 ALA H H 9.045 0.014 1 867 199 214 ALA C C 174.453 . 1 868 199 214 ALA CA C 50.681 0.034 1 869 199 214 ALA CB C 21.979 0.013 1 870 199 214 ALA N N 123.713 0.073 1 871 200 215 THR H H 8.548 0.016 1 872 200 215 THR C C 174.582 0.082 1 873 200 215 THR CA C 61.876 0.016 1 874 200 215 THR CB C 69.587 0.078 1 875 200 215 THR N N 118.695 0.042 1 876 201 216 LEU H H 8.771 0.009 1 877 201 216 LEU C C 175.371 0.004 1 878 201 216 LEU CB C 43.100 0.016 1 879 201 216 LEU N N 127.025 0.062 1 880 202 217 ARG H H 9.205 0.006 1 881 202 217 ARG C C 173.020 0.014 1 882 202 217 ARG CA C 55.068 0.014 1 883 202 217 ARG CB C 31.646 0.036 1 884 202 217 ARG N N 124.414 0.04 1 885 203 218 CYS H H 9.913 0.012 1 886 203 218 CYS C C 172.450 0.005 1 887 203 218 CYS CA C 53.573 . 1 888 203 218 CYS CB C 40.967 0.008 1 889 203 218 CYS N N 128.810 0.039 1 890 204 219 TRP H H 9.429 0.008 1 891 204 219 TRP C C 175.137 0.723 1 892 204 219 TRP CA C 57.209 . 1 893 204 219 TRP CB C 31.413 0.042 1 894 204 219 TRP N N 127.089 0.079 1 895 205 220 ALA H H 9.025 0.012 1 896 205 220 ALA C C 175.462 0.007 1 897 205 220 ALA CA C 50.749 0.028 1 898 205 220 ALA CB C 21.834 0.058 1 899 205 220 ALA N N 121.060 0.045 1 900 206 221 LEU H H 9.336 0.009 1 901 206 221 LEU C C 177.890 0.017 1 902 206 221 LEU CA C 54.002 0.068 1 903 206 221 LEU CB C 45.418 0.005 1 904 206 221 LEU N N 122.414 0.038 1 905 207 222 GLY H H 8.643 0.011 1 906 207 222 GLY C C 174.149 0.002 1 907 207 222 GLY CA C 46.858 0.027 1 908 207 222 GLY N N 111.478 0.052 1 909 208 223 PHE H H 7.547 0.01 1 910 208 223 PHE C C 174.986 0.025 1 911 208 223 PHE CA C 53.864 0.057 1 912 208 223 PHE CB C 40.650 0.033 1 913 208 223 PHE N N 112.795 0.082 1 914 209 224 TYR H H 9.104 0.009 1 915 209 224 TYR CA C 58.181 . 1 916 209 224 TYR CB C 41.980 . 1 917 209 224 TYR N N 120.823 0.053 1 918 210 225 PRO C C 175.212 . 1 919 210 225 PRO CA C 62.213 0.014 1 920 210 225 PRO CB C 33.831 0.063 1 921 211 226 ALA H H 8.254 0.016 1 922 211 226 ALA C C 175.222 . 1 923 211 226 ALA CA C 54.609 0.036 1 924 211 226 ALA CB C 16.706 0.066 1 925 211 226 ALA N N 119.796 0.09 1 926 212 227 GLU H H 7.406 0.007 1 927 212 227 GLU C C 173.979 . 1 928 212 227 GLU CA C 57.497 0.073 1 929 212 227 GLU CB C 28.510 0.012 1 930 212 227 GLU N N 119.236 0.049 1 931 213 228 ILE H H 7.518 0.01 1 932 213 228 ILE C C 172.909 0.009 1 933 213 228 ILE CA C 60.594 0.004 1 934 213 228 ILE CB C 39.346 0.02 1 935 213 228 ILE N N 124.786 0.04 1 936 214 229 THR H H 8.254 0.01 1 937 214 229 THR C C 172.499 0.012 1 938 214 229 THR CA C 62.077 0.051 1 939 214 229 THR CB C 70.632 0.083 1 940 214 229 THR N N 120.877 0.037 1 941 215 230 LEU H H 8.670 0.013 1 942 215 230 LEU C C 175.617 0.008 1 943 215 230 LEU CA C 53.722 0.052 1 944 215 230 LEU CB C 44.923 0.059 1 945 215 230 LEU N N 128.641 0.1 1 946 216 231 THR H H 8.638 0.011 1 947 216 231 THR C C 173.289 0.014 1 948 216 231 THR CA C 60.288 0.06 1 949 216 231 THR CB C 71.874 0.075 1 950 216 231 THR N N 116.021 0.041 1 951 217 232 TRP H H 9.126 0.007 1 952 217 232 TRP C C 176.128 0.009 1 953 217 232 TRP CA C 56.722 0.01 1 954 217 232 TRP CB C 32.013 0.033 1 955 217 232 TRP N N 122.974 0.046 1 956 218 233 GLN H H 9.983 0.006 1 957 218 233 GLN C C 175.120 0.003 1 958 218 233 GLN CA C 53.962 0.033 1 959 218 233 GLN CB C 31.712 0.059 1 960 218 233 GLN N N 119.881 0.044 1 961 219 234 ARG H H 8.645 0.011 1 962 219 234 ARG C C 176.620 0.016 1 963 219 234 ARG CA C 54.364 0.095 1 964 219 234 ARG CB C 31.683 0.031 1 965 219 234 ARG N N 121.626 0.069 1 966 220 235 ASP H H 9.366 0.005 1 967 220 235 ASP C C 176.260 0.008 1 968 220 235 ASP CA C 55.490 0.065 1 969 220 235 ASP CB C 39.431 0.012 1 970 220 235 ASP N N 129.716 0.042 1 971 221 236 GLY H H 8.603 0.009 1 972 221 236 GLY C C 173.735 0.014 1 973 221 236 GLY CA C 45.299 0.013 1 974 221 236 GLY N N 104.021 0.095 1 975 222 237 GLU H H 7.964 0.009 1 976 222 237 GLU C C 177.229 . 1 977 222 237 GLU N N 120.211 0.054 1 978 226 241 GLN C C 176.277 0.009 1 979 226 241 GLN CA C 57.534 0.077 1 980 226 241 GLN CB C 28.061 0.07 1 981 227 242 ASP H H 8.020 0.016 1 982 227 242 ASP C C 175.591 . 1 983 227 242 ASP CA C 54.418 0.043 1 984 227 242 ASP CB C 41.586 0.042 1 985 227 242 ASP N N 118.340 0.056 1 986 228 243 THR H H 7.670 0.011 1 987 228 243 THR C C 173.960 0.006 1 988 228 243 THR CA C 62.439 0.039 1 989 228 243 THR CB C 70.279 0.084 1 990 228 243 THR N N 116.240 0.035 1 991 229 244 GLU H H 9.533 0.005 1 992 229 244 GLU C C 174.595 0.002 1 993 229 244 GLU CA C 55.228 0.038 1 994 229 244 GLU CB C 30.880 0.017 1 995 229 244 GLU N N 129.409 0.045 1 996 230 245 LEU H H 8.793 0.004 1 997 230 245 LEU C C 175.800 1.773 1 998 230 245 LEU CA C 53.731 0.08 1 999 230 245 LEU CB C 44.360 0.054 1 1000 230 245 LEU N N 128.230 0.04 1 1001 231 246 VAL H H 6.857 0.547 1 1002 231 246 VAL C C 175.882 0.0 1 1003 231 246 VAL CA C 59.057 0.06 1 1004 231 246 VAL CB C 31.928 0.056 1 1005 231 246 VAL N N 117.180 2.58 1 1006 232 247 GLU H H 8.320 0.008 1 1007 232 247 GLU C C 176.005 . 1 1008 232 247 GLU CA C 56.432 0.065 1 1009 232 247 GLU CB C 29.063 0.042 1 1010 232 247 GLU N N 124.198 0.042 1 1011 233 248 THR H H 8.710 0.007 1 1012 233 248 THR C C 174.019 . 1 1013 233 248 THR CA C 64.319 0.061 1 1014 233 248 THR CB C 68.523 . 1 1015 233 248 THR N N 122.638 0.055 1 1016 234 249 ARG H H 8.975 0.006 1 1017 234 249 ARG C C 172.664 . 1 1018 234 249 ARG CA C 50.581 . 1 1019 234 249 ARG CB C 29.985 . 1 1020 234 249 ARG N N 125.100 0.042 1 1021 235 250 PRO C C 177.603 0.015 1 1022 235 250 PRO CA C 61.212 . 1 1023 235 250 PRO CB C 31.046 0.039 1 1024 236 251 ALA H H 9.032 0.01 1 1025 236 251 ALA C C 178.277 0.003 1 1026 236 251 ALA CA C 53.346 0.097 1 1027 236 251 ALA CB C 19.375 0.074 1 1028 236 251 ALA N N 125.764 0.036 1 1029 237 252 GLY H H 8.616 0.008 1 1030 237 252 GLY C C 172.645 0.011 1 1031 237 252 GLY CA C 44.008 0.027 1 1032 237 252 GLY N N 106.347 0.063 1 1033 238 253 ASP H H 7.466 0.015 1 1034 238 253 ASP C C 175.566 0.033 1 1035 238 253 ASP CA C 52.118 . 1 1036 238 253 ASP CB C 39.920 0.032 1 1037 238 253 ASP N N 120.207 0.073 1 1038 239 254 ARG H H 7.972 0.009 1 1039 239 254 ARG C C 175.887 0.046 1 1040 239 254 ARG CA C 59.052 . 1 1041 239 254 ARG CB C 28.910 . 1 1042 239 254 ARG N N 116.523 0.088 1 1043 240 255 THR H H 7.761 0.012 1 1044 240 255 THR CA C 61.080 . 1 1045 240 255 THR CB C 71.713 . 1 1046 240 255 THR N N 108.882 0.087 1 1047 241 256 PHE H H 8.751 0.007 1 1048 241 256 PHE C C 172.432 0.014 1 1049 241 256 PHE CA C 57.293 . 1 1050 241 256 PHE CB C 43.239 0.063 1 1051 241 256 PHE N N 120.008 0.042 1 1052 242 257 GLN H H 8.703 0.012 1 1053 242 257 GLN C C 175.841 0.007 1 1054 242 257 GLN CA C 53.002 0.006 1 1055 242 257 GLN N N 112.228 0.057 1 1056 243 258 LYS H H 9.663 0.008 1 1057 243 258 LYS C C 172.338 0.007 1 1058 243 258 LYS CA C 57.302 0.08 1 1059 243 258 LYS CB C 38.056 0.012 1 1060 243 258 LYS N N 120.964 0.05 1 1061 244 259 TRP H H 6.312 0.011 1 1062 244 259 TRP C C 174.301 0.007 1 1063 244 259 TRP CA C 54.942 0.071 1 1064 244 259 TRP CB C 33.346 0.056 1 1065 244 259 TRP N N 116.624 0.028 1 1066 245 260 ALA H H 8.785 0.006 1 1067 245 260 ALA C C 177.777 0.021 1 1068 245 260 ALA CA C 50.482 0.005 1 1069 245 260 ALA CB C 23.100 0.056 1 1070 245 260 ALA N N 119.520 0.059 1 1071 246 261 ALA H H 10.777 0.009 1 1072 246 261 ALA C C 174.946 0.011 1 1073 246 261 ALA CA C 50.957 0.073 1 1074 246 261 ALA CB C 23.785 0.022 1 1075 246 261 ALA N N 131.744 0.041 1 1076 247 262 VAL H H 8.367 0.016 1 1077 247 262 VAL C C 172.722 0.007 1 1078 247 262 VAL CA C 59.218 . 1 1079 247 262 VAL CB C 34.93 . 1 1080 247 262 VAL N N 117.848 0.09 1 1081 248 263 VAL H H 8.184 0.009 1 1082 248 263 VAL C C 176.144 0.008 1 1083 248 263 VAL CA C 61.927 0.059 1 1084 248 263 VAL CB C 31.032 0.013 1 1085 248 263 VAL N N 126.037 0.037 1 1086 249 264 VAL H H 9.238 0.01 1 1087 249 264 VAL C C 172.553 . 1 1088 249 264 VAL CA C 61.951 . 1 1089 249 264 VAL CB C 31.022 . 1 1090 249 264 VAL N N 124.183 0.078 1 1091 250 265 PRO C C 177.827 0.015 1 1092 250 265 PRO CA C 61.224 0.054 1 1093 250 265 PRO CB C 31.076 0.016 1 1094 251 266 SER H H 8.097 0.014 1 1095 251 266 SER C C 176.351 0.021 1 1096 251 266 SER CA C 59.530 0.088 1 1097 251 266 SER CB C 62.431 0.076 1 1098 251 266 SER N N 120.362 0.084 1 1099 252 267 GLY H H 9.580 0.013 1 1100 252 267 GLY C C 175.781 0.009 1 1101 252 267 GLY CA C 45.206 0.014 1 1102 252 267 GLY N N 117.828 0.034 1 1103 253 268 GLU H H 8.217 0.01 1 1104 253 268 GLU C C 177.594 0.002 1 1105 253 268 GLU CA C 55.752 . 1 1106 253 268 GLU CB C 29.219 . 1 1107 253 268 GLU N N 119.938 0.037 1 1108 254 269 GLU H H 10.444 0.013 1 1109 254 269 GLU C C 179.086 0.013 1 1110 254 269 GLU CA C 62.245 0.003 1 1111 254 269 GLU CB C 29.217 . 1 1112 254 269 GLU N N 121.371 0.056 1 1113 255 270 GLN H H 9.076 0.008 1 1114 255 270 GLN C C 177.156 0.005 1 1115 255 270 GLN CA C 57.629 0.072 1 1116 255 270 GLN CB C 27.138 0.05 1 1117 255 270 GLN N N 114.634 0.055 1 1118 256 271 ARG H H 8.344 0.013 1 1119 256 271 ARG C C 176.362 0.034 1 1120 256 271 ARG CA C 56.884 0.051 1 1121 256 271 ARG CB C 29.982 0.076 1 1122 256 271 ARG N N 118.721 0.04 1 1123 257 272 TYR H H 8.071 0.011 1 1124 257 272 TYR CA C 57.434 0.088 1 1125 257 272 TYR CB C 39.635 0.013 1 1126 257 272 TYR N N 120.795 0.085 1 1127 258 273 THR H H 9.438 0.008 1 1128 258 273 THR C C 172.368 0.027 1 1129 258 273 THR CA C 59.129 0.087 1 1130 258 273 THR CB C 70.976 0.049 1 1131 258 273 THR N N 113.872 0.04 1 1132 259 274 CYS H H 9.204 0.011 1 1133 259 274 CYS CA C 51.778 . 1 1134 259 274 CYS CB C 40.273 . 1 1135 259 274 CYS N N 125.488 0.047 1 1136 260 275 HIS H H 9.299 0.011 1 1137 260 275 HIS C C 174.919 0.018 1 1138 260 275 HIS CA C 54.516 0.05 1 1139 260 275 HIS CB C 30.756 0.029 1 1140 260 275 HIS N N 129.234 0.035 1 1141 261 276 VAL H H 8.565 0.011 1 1142 261 276 VAL CA C 60.629 . 1 1143 261 276 VAL CB C 33.65 . 1 1144 261 276 VAL N N 125.404 0.1 1 1145 262 277 GLN H H 8.575 0.011 1 1146 262 277 GLN C C 173.932 0.007 1 1147 262 277 GLN CA C 54.138 0.034 1 1148 262 277 GLN CB C 31.152 0.055 1 1149 262 277 GLN N N 124.991 0.045 1 1150 263 278 HIS H H 8.140 0.007 1 1151 263 278 HIS C C 175.302 0.008 1 1152 263 278 HIS CA C 57.974 . 1 1153 263 278 HIS CB C 35.741 . 1 1154 263 278 HIS N N 123.326 0.05 1 1155 264 279 GLU H H 8.402 0.011 1 1156 264 279 GLU C C 177.092 0.007 1 1157 264 279 GLU CA C 58.664 . 1 1158 264 279 GLU CB C 29.356 0.05 1 1159 264 279 GLU N N 127.445 0.037 1 1160 265 280 GLY H H 10.718 0.011 1 1161 265 280 GLY C C 173.437 0.012 1 1162 265 280 GLY CA C 44.979 0.066 1 1163 265 280 GLY N N 110.988 0.029 1 1164 266 281 LEU H H 8.128 0.008 1 1165 266 281 LEU C C 175.717 . 1 1166 266 281 LEU CA C 51.253 . 1 1167 266 281 LEU N N 122.352 0.061 1 1168 267 282 PRO C C 175.933 0.013 1 1169 267 282 PRO CA C 63.419 0.007 1 1170 267 282 PRO CB C 30.915 0.065 1 1171 268 283 LYS H H 8.001 0.011 1 1172 268 283 LYS CA C 54.082 . 1 1173 268 283 LYS N N 121.268 0.056 1 1174 269 284 PRO C C 176.901 0.044 1 1175 269 284 PRO CA C 63.152 0.018 1 1176 269 284 PRO CB C 31.721 . 1 1177 270 285 LEU H H 8.424 0.008 1 1178 270 285 LEU C C 176.837 0.009 1 1179 270 285 LEU CA C 53.707 0.038 1 1180 270 285 LEU CB C 44.622 0.04 1 1181 270 285 LEU N N 123.735 0.053 1 1182 271 286 THR H H 8.338 0.007 1 1183 271 286 THR C C 173.911 0.005 1 1184 271 286 THR CA C 61.051 0.126 1 1185 271 286 THR CB C 69.975 0.07 1 1186 271 286 THR N N 117.647 0.035 1 1187 272 287 LEU H H 9.520 0.009 1 1188 272 287 LEU C C 175.106 0.019 1 1189 272 287 LEU CA C 54.505 . 1 1190 272 287 LEU CB C 44.563 . 1 1191 272 287 LEU N N 127.378 0.044 1 1192 273 288 ARG H H 8.468 0.012 1 1193 273 288 ARG C C 175.396 0.006 1 1194 273 288 ARG CA C 54.343 0.003 1 1195 273 288 ARG CB C 33.694 0.028 1 1196 273 288 ARG N N 118.692 0.136 1 1197 274 289 TRP H H 9.803 0.011 1 1198 274 289 TRP C C 174.869 0.007 1 1199 274 289 TRP CA C 58.134 0.012 1 1200 274 289 TRP CB C 28.820 0.023 1 1201 274 289 TRP N N 123.877 0.034 1 1202 275 290 GLU H H 7.686 0.003 1 1203 275 290 GLU C C 172.790 . 1 1204 275 290 GLU CA C 52.526 . 1 1205 275 290 GLU CB C 30.205 . 1 1206 275 290 GLU N N 128.422 0.044 1 1207 276 291 PRO C C 176.365 0.004 1 1208 276 291 PRO CB C 31.129 0.024 1 1209 277 292 SER H H 7.775 0.005 1 1210 277 292 SER C C 178.935 . 1 1211 277 292 SER CA C 59.707 . 1 1212 277 292 SER CB C 67.014 . 1 1213 277 292 SER N N 121.928 0.052 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 05p.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 7 22 TYR H H 8.604 . 1 2 7 22 TYR N N 119.438 . 1 3 12 27 VAL H H 8.979 . 1 4 12 27 VAL N N 123.715 . 1 5 13 28 SER H H 9.559 . 1 6 13 28 SER N N 122.575 . 1 7 22 37 PHE H H 9.225 . 1 8 22 37 PHE N N 130.809 . 1 9 26 41 GLY H H 7.985 . 1 10 26 41 GLY N N 108.643 . 1 11 30 45 ASP H H 6.885 . 1 12 30 45 ASP N N 120.441 . 1 13 37 52 ASP H H 7.974 . 1 14 37 52 ASP N N 129.393 . 1 15 79 94 ARG H H 7.111 . 1 16 79 94 ARG N N 118.916 . 1 17 82 97 LEU H H 7.143 . 1 18 82 97 LEU N N 116.877 . 1 19 84 99 TYR H H 8.683 . 1 20 84 99 TYR N N 120.969 . 1 21 94 109 THR H H 8.521 . 1 22 94 109 THR N N 114.466 . 1 23 95 110 LEU H H 9.845 . 1 24 95 110 LEU N N 130.871 . 1 25 100 115 GLY H H 8.749 . 1 26 100 115 GLY N N 104.652 . 1 27 101 116 CYS H H 8.863 . 1 28 101 116 CYS N N 111.219 . 1 29 112 127 GLY H H 8.639 . 1 30 112 127 GLY N N 110.777 . 1 31 115 130 GLN H H 9.893 . 1 32 115 130 GLN N N 126.295 . 1 33 119 134 ASP H H 9.794 . 1 34 119 134 ASP N N 129.456 . 1 35 120 135 GLY H H 9.475 . 1 36 120 135 GLY N N 102.739 . 1 37 121 136 LYS H H 7.325 . 1 38 121 136 LYS N N 118.678 . 1 39 123 138 TYR H H 8.865 . 1 40 123 138 TYR N N 119.609 . 1 41 126 141 LEU H H 9.334 0.002 1 42 126 141 LEU N N 126.164 0.052 1 43 138 153 THR H H 7.865 . 1 44 138 153 THR N N 109.916 . 1 45 143 158 THR H H 6.851 . 1 46 143 158 THR N N 118.187 . 1 47 145 160 ARG H H 7.748 . 1 48 145 160 ARG N N 117.806 . 1 49 167 182 TRP H H 9.123 . 1 50 167 182 TRP N N 120.685 . 1 stop_ save_