data_25713 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of the HLA-B2709 heavy chain in complex with the peptide pVIPR ; _BMRB_accession_number 25713 _BMRB_flat_file_name bmr25713.str _Entry_type original _Submission_date 2015-07-15 _Accession_date 2015-07-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone H and NH, as well as CO, CA, CB and ILV methyl chemical shifts of the HLA-B2709 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 . . 6 Sticht Jana . . 7 Lan Huan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 314 "13C chemical shifts" 806 "15N chemical shifts" 268 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-20 update author 'update assignment, etc.' 2015-12-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25711 HLA-B2705_TIS 25714 HLA-B2705_pVIPR 25715 HLA-B2709_TIS stop_ _Original_release_date 2015-12-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of HLA-b27:05 and :09 complexed with TIS and pVIPR by NMR ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ballaschk Martin . . 2 Ziegler Andreas . . 3 Uchanska-Ziegler Barbara . . 4 Diehl Anne . . 5 Schmieder Peter . . 6 Sticht Jana . . 7 Lan Huan . . 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_pVIPR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 09p.hc $09p.hc 09p.b2m $09p.b2m 09p.pVIPR $09p.pVIPR stop_ _System_molecular_weight 80621.0117 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_09p.hc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 09p.hc _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 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_09p.b2m _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 09p.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_09p.pVIPR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 09p.pVIPR _Molecular_mass 1160.4475 _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 $09p.hc Human 9606 Eukaryota Metazoa Homo sapiens $09p.b2m Human 9606 Eukaryota Metazoa Homo sapiens $09p.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 $09p.hc 'recombinant technology' undefined . . . Rosetta2 plasmid 'pET 46 Ek/LIC' $09p.b2m 'recombinant technology' undefined . . . Xa90 plasmid pHN1+ $09p.pVIPR 'chemical synthesis' undefined . . . . 'chemical synthesis' 'not applicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $09p.pVIPR 0.33 mM 'natural abundance' $09p.b2m 0.33 mM 'natural abundance' $09p.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 $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C-ct-HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-ct-HMQC _Sample_label $sample_1 save_ save_HM[CG]CBCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HM[CG]CBCA _Sample_label $sample_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 HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_condition1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 09p.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 8.489 0.002 1 2 -5 10 ASP C C 176.262 0.001 1 3 -5 10 ASP CA C 54.385 0.000 1 4 -5 10 ASP CB C 41.006 0.000 1 5 -5 10 ASP N N 124.307 0.023 1 6 -4 11 ASP H H 8.278 0.001 1 7 -4 11 ASP N N 121.305 0.050 1 8 -3 12 ASP H H 8.330 0.003 1 9 -3 12 ASP C C 176.371 0.049 1 10 -3 12 ASP CA C 54.516 0.089 1 11 -3 12 ASP CB C 40.811 0.020 1 12 -3 12 ASP N N 121.068 0.012 1 13 -2 13 ASP H H 8.265 0.002 1 14 -2 13 ASP C C 176.459 0.009 1 15 -2 13 ASP CA C 54.284 0.028 1 16 -2 13 ASP N N 121.037 0.030 1 17 -1 14 LYS H H 8.147 0.001 1 18 -1 14 LYS CA C 55.949 0.033 1 19 -1 14 LYS CB C 31.955 0.005 1 20 -1 14 LYS N N 121.508 0.010 1 21 0 15 ILE H H 8.019 0.001 1 22 0 15 ILE HD1 H 0.860 0.004 1 23 0 15 ILE C C 177.001 0.035 1 24 0 15 ILE CA C 61.399 0.119 1 25 0 15 ILE CB C 37.734 0.074 1 26 0 15 ILE CD1 C 12.709 0.040 1 27 0 15 ILE N N 122.291 0.056 1 28 1 16 GLY H H 8.509 0.003 1 29 1 16 GLY C C 173.237 0.008 1 30 1 16 GLY CA C 45.292 0.006 1 31 1 16 GLY N N 113.415 0.014 1 32 2 17 SER H H 7.747 0.004 1 33 2 17 SER C C 173.750 0.020 1 34 2 17 SER CA C 57.436 0.071 1 35 2 17 SER CB C 64.478 0.064 1 36 2 17 SER N N 114.919 0.010 1 37 3 18 HIS H H 8.489 0.001 1 38 3 18 HIS C C 173.700 0.004 1 39 3 18 HIS CA C 54.648 0.021 1 40 3 18 HIS CB C 34.293 0.006 1 41 3 18 HIS N N 117.206 0.025 1 42 4 19 SER H H 9.494 0.003 1 43 4 19 SER C C 173.161 0.001 1 44 4 19 SER CA C 56.895 0.046 1 45 4 19 SER CB C 67.222 0.037 1 46 4 19 SER N N 116.136 0.010 1 47 5 20 MET H H 9.204 0.003 1 48 5 20 MET CA C 54.913 0.001 1 49 5 20 MET CB C 38.029 0.000 1 50 5 20 MET N N 124.425 0.031 1 51 6 21 ARG H H 9.050 0.003 1 52 6 21 ARG C C 173.699 0.018 1 53 6 21 ARG CA C 54.035 0.052 1 54 6 21 ARG CB C 35.948 0.028 1 55 6 21 ARG N N 125.181 0.022 1 56 7 22 TYR H H 8.622 0.003 1 57 7 22 TYR C C 174.532 0.009 1 58 7 22 TYR CA C 57.829 0.025 1 59 7 22 TYR CB C 40.558 0.040 1 60 7 22 TYR N N 119.010 0.036 1 61 8 23 PHE H H 8.980 0.002 1 62 8 23 PHE C C 177.480 0.008 1 63 8 23 PHE CA C 56.591 0.037 1 64 8 23 PHE CB C 40.200 0.033 1 65 8 23 PHE N N 120.633 0.024 1 66 9 24 HIS H H 9.466 0.003 1 67 9 24 HIS C C 173.677 0.007 1 68 9 24 HIS CA C 55.971 0.036 1 69 9 24 HIS CB C 31.651 0.027 1 70 9 24 HIS N N 123.414 0.027 1 71 10 25 THR H H 9.075 0.003 1 72 10 25 THR C C 173.617 0.021 1 73 10 25 THR CA C 63.747 0.029 1 74 10 25 THR CB C 71.185 0.028 1 75 10 25 THR N N 122.884 0.036 1 76 11 26 SER H H 9.476 0.005 1 77 11 26 SER C C 173.771 0.041 1 78 11 26 SER CA C 58.619 0.030 1 79 11 26 SER CB C 65.534 0.019 1 80 11 26 SER N N 123.393 0.019 1 81 12 27 VAL H H 9.086 0.002 1 82 12 27 VAL C C 177.152 0.018 1 83 12 27 VAL CA C 59.897 0.023 1 84 12 27 VAL CB C 34.532 0.026 1 85 12 27 VAL N N 124.644 0.023 1 86 13 28 SER H H 9.477 0.004 1 87 13 28 SER C C 173.724 0.011 1 88 13 28 SER CA C 57.273 0.050 1 89 13 28 SER CB C 64.580 0.061 1 90 13 28 SER N N 122.257 0.015 1 91 14 29 ARG H H 9.659 0.001 1 92 14 29 ARG C C 172.659 0.000 1 93 14 29 ARG CA C 52.861 0.000 1 94 14 29 ARG CB C 29.965 0.000 1 95 14 29 ARG N N 121.285 0.026 1 96 15 30 PRO C C 176.022 0.000 1 97 16 31 GLY H H 8.072 0.004 1 98 16 31 GLY CA C 44.662 0.034 1 99 16 31 GLY N N 107.974 0.012 1 100 17 32 ARG H H 8.479 0.004 1 101 17 32 ARG C C 174.373 0.000 1 102 17 32 ARG CA C 54.615 0.000 1 103 17 32 ARG CB C 28.096 0.000 1 104 17 32 ARG N N 121.813 0.031 1 105 18 33 GLY H H 8.829 0.003 1 106 18 33 GLY C C 173.324 0.000 1 107 18 33 GLY CA C 45.377 0.000 1 108 18 33 GLY N N 104.623 0.076 1 109 19 34 GLU H H 8.493 0.001 1 110 19 34 GLU C C 176.039 0.000 1 111 19 34 GLU CA C 55.207 0.000 1 112 19 34 GLU CB C 30.517 0.000 1 113 19 34 GLU N N 120.706 0.008 1 114 20 35 PRO C C 176.745 0.001 1 115 20 35 PRO CA C 63.713 0.007 1 116 20 35 PRO CB C 30.512 0.000 1 117 21 36 ARG H H 8.651 0.001 1 118 21 36 ARG C C 174.887 0.002 1 119 21 36 ARG CA C 55.796 0.042 1 120 21 36 ARG CB C 30.953 0.085 1 121 21 36 ARG N N 126.729 0.013 1 122 22 37 PHE H H 9.206 0.002 1 123 22 37 PHE C C 173.285 0.010 1 124 22 37 PHE CA C 56.123 0.047 1 125 22 37 PHE CB C 41.915 0.005 1 126 22 37 PHE N N 130.577 0.019 1 127 23 38 ILE H H 8.730 0.001 1 128 23 38 ILE HD1 H 0.984 0.002 1 129 23 38 ILE C C 176.239 0.017 1 130 23 38 ILE CA C 58.999 0.119 1 131 23 38 ILE CB C 41.828 0.051 1 132 23 38 ILE CD1 C 14.680 0.044 1 133 23 38 ILE N N 125.804 0.014 1 134 24 39 THR H H 9.226 0.004 1 135 24 39 THR C C 170.977 0.011 1 136 24 39 THR CA C 56.989 0.051 1 137 24 39 THR CB C 69.391 0.001 1 138 24 39 THR N N 122.399 0.021 1 139 25 40 VAL H H 8.075 0.004 1 140 25 40 VAL HG1 H 1.136 0.003 2 141 25 40 VAL HG2 H 1.019 0.007 2 142 25 40 VAL C C 174.274 0.002 1 143 25 40 VAL CA C 58.059 0.076 1 144 25 40 VAL CB C 35.134 0.037 1 145 25 40 VAL CG1 C 19.148 0.045 2 146 25 40 VAL CG2 C 22.570 0.066 2 147 25 40 VAL N N 119.981 0.051 1 148 26 41 GLY H H 8.017 0.002 1 149 26 41 GLY C C 171.848 0.012 1 150 26 41 GLY CA C 44.571 0.023 1 151 26 41 GLY N N 108.892 0.030 1 152 27 42 TYR H H 9.543 0.005 1 153 27 42 TYR C C 176.903 0.008 1 154 27 42 TYR CA C 57.497 0.044 1 155 27 42 TYR CB C 43.509 0.009 1 156 27 42 TYR N N 124.278 0.022 1 157 28 43 VAL H H 8.954 0.003 1 158 28 43 VAL HG1 H 0.754 0.004 2 159 28 43 VAL HG2 H 0.867 0.004 2 160 28 43 VAL C C 176.361 0.005 1 161 28 43 VAL CA C 61.927 0.124 1 162 28 43 VAL CB C 32.394 0.073 1 163 28 43 VAL CG1 C 22.330 0.055 2 164 28 43 VAL CG2 C 21.789 0.056 2 165 28 43 VAL N N 122.612 0.038 1 166 29 44 ASP H H 9.812 0.003 1 167 29 44 ASP C C 175.824 0.002 1 168 29 44 ASP CA C 55.881 0.065 1 169 29 44 ASP CB C 37.386 0.007 1 170 29 44 ASP N N 127.735 0.021 1 171 30 45 ASP H H 6.938 0.003 1 172 30 45 ASP C C 176.435 0.014 1 173 30 45 ASP CA C 54.730 0.009 1 174 30 45 ASP CB C 43.067 0.052 1 175 30 45 ASP N N 120.403 0.027 1 176 31 46 THR H H 9.736 0.002 1 177 31 46 THR C C 172.646 0.012 1 178 31 46 THR CA C 63.683 0.019 1 179 31 46 THR CB C 70.321 0.075 1 180 31 46 THR N N 121.292 0.014 1 181 32 47 LEU H H 8.731 0.002 1 182 32 47 LEU HD1 H 0.851 0.003 2 183 32 47 LEU HD2 H 0.839 0.003 2 184 32 47 LEU C C 176.741 0.004 1 185 32 47 LEU CA C 55.468 0.100 1 186 32 47 LEU CB C 41.232 0.092 1 187 32 47 LEU CD1 C 24.863 0.049 2 188 32 47 LEU CD2 C 26.061 0.034 2 189 32 47 LEU N N 134.841 0.025 1 190 33 48 PHE H H 9.288 0.003 1 191 33 48 PHE C C 174.740 0.004 1 192 33 48 PHE CA C 56.796 0.005 1 193 33 48 PHE CB C 43.906 0.063 1 194 33 48 PHE N N 122.387 0.035 1 195 34 49 VAL H H 6.812 0.002 1 196 34 49 VAL HG1 H 0.217 0.004 2 197 34 49 VAL HG2 H 1.228 0.003 2 198 34 49 VAL C C 174.906 0.023 1 199 34 49 VAL CA C 59.637 0.108 1 200 34 49 VAL CB C 37.761 0.057 1 201 34 49 VAL CG1 C 15.504 0.052 2 202 34 49 VAL CG2 C 24.338 0.044 2 203 34 49 VAL N N 115.300 0.016 1 204 35 50 ARG H H 8.389 0.002 1 205 35 50 ARG C C 174.185 0.010 1 206 35 50 ARG CA C 53.613 0.051 1 207 35 50 ARG CB C 32.674 0.011 1 208 35 50 ARG N N 114.393 0.021 1 209 36 51 PHE H H 9.091 0.003 1 210 36 51 PHE C C 172.306 0.011 1 211 36 51 PHE CA C 57.773 0.037 1 212 36 51 PHE CB C 43.451 0.036 1 213 36 51 PHE N N 123.969 0.010 1 214 37 52 ASP H H 7.994 0.003 1 215 37 52 ASP C C 176.526 0.005 1 216 37 52 ASP CA C 51.895 0.051 1 217 37 52 ASP CB C 43.373 0.020 1 218 37 52 ASP N N 129.439 0.030 1 219 38 53 SER H H 9.777 0.005 1 220 38 53 SER C C 175.228 0.050 1 221 38 53 SER CA C 61.137 0.054 1 222 38 53 SER CB C 62.906 0.049 1 223 38 53 SER N N 123.002 0.016 1 224 39 54 ASP H H 8.793 0.005 1 225 39 54 ASP C C 176.684 0.007 1 226 39 54 ASP CA C 53.995 0.052 1 227 39 54 ASP CB C 39.602 0.011 1 228 39 54 ASP N N 123.600 0.015 1 229 40 55 ALA H H 7.655 0.002 1 230 40 55 ALA C C 176.722 0.000 1 231 40 55 ALA CA C 51.530 0.000 1 232 40 55 ALA N N 124.455 0.062 1 233 41 56 ALA H H 8.372 0.003 1 234 41 56 ALA C C 179.144 0.038 1 235 41 56 ALA CA C 54.083 0.002 1 236 41 56 ALA CB C 17.564 0.065 1 237 41 56 ALA N N 123.352 0.039 1 238 42 57 SER H H 8.184 0.004 1 239 42 57 SER CA C 54.919 0.000 1 240 42 57 SER CB C 62.613 0.000 1 241 42 57 SER N N 112.080 0.023 1 242 47 62 PRO C C 178.930 0.009 1 243 47 62 PRO CA C 61.672 0.035 1 244 47 62 PRO CB C 33.272 0.000 1 245 48 63 ARG H H 8.351 0.003 1 246 48 63 ARG C C 173.765 0.017 1 247 48 63 ARG CA C 52.859 0.073 1 248 48 63 ARG CB C 31.994 0.056 1 249 48 63 ARG N N 118.938 0.024 1 250 49 64 ALA H H 7.040 0.002 1 251 49 64 ALA C C 176.676 0.000 1 252 49 64 ALA CA C 49.247 0.000 1 253 49 64 ALA CB C 19.127 0.000 1 254 49 64 ALA N N 120.260 0.018 1 255 50 65 PRO C C 178.697 0.016 1 256 50 65 PRO CA C 64.767 0.052 1 257 50 65 PRO CB C 31.099 0.057 1 258 51 66 TRP H H 6.575 0.003 1 259 51 66 TRP C C 177.505 0.002 1 260 51 66 TRP CA C 55.038 0.045 1 261 51 66 TRP CB C 27.704 0.010 1 262 51 66 TRP N N 111.751 0.034 1 263 52 67 ILE H H 6.703 0.003 1 264 52 67 ILE HD1 H 0.963 0.000 1 265 52 67 ILE C C 176.566 0.012 1 266 52 67 ILE CA C 56.830 0.100 1 267 52 67 ILE CB C 39.831 0.051 1 268 52 67 ILE CD1 C 15.973 0.043 1 269 52 67 ILE N N 120.822 0.035 1 270 53 68 GLU H H 7.382 0.001 1 271 53 68 GLU C C 176.798 0.031 1 272 53 68 GLU CA C 58.958 0.077 1 273 53 68 GLU CB C 29.065 0.042 1 274 53 68 GLU N N 122.274 0.017 1 275 54 69 GLN H H 7.473 0.002 1 276 54 69 GLN C C 177.313 0.005 1 277 54 69 GLN CA C 56.131 0.030 1 278 54 69 GLN CB C 28.360 0.012 1 279 54 69 GLN N N 112.962 0.035 1 280 55 70 GLU H H 7.744 0.002 1 281 55 70 GLU C C 178.293 0.009 1 282 55 70 GLU CA C 56.530 0.009 1 283 55 70 GLU CB C 28.545 0.020 1 284 55 70 GLU N N 120.991 0.020 1 285 56 71 GLY H H 8.807 0.003 1 286 56 71 GLY C C 172.717 0.000 1 287 56 71 GLY CA C 45.006 0.000 1 288 56 71 GLY N N 109.207 0.034 1 289 57 72 PRO C C 179.105 0.019 1 290 57 72 PRO CA C 65.597 0.038 1 291 57 72 PRO CB C 31.367 0.000 1 292 58 73 GLU H H 9.381 0.002 1 293 58 73 GLU C C 179.662 0.000 1 294 58 73 GLU CA C 53.477 0.000 1 295 58 73 GLU CB C 27.589 0.000 1 296 58 73 GLU N N 118.074 0.050 1 297 59 74 TYR H H 8.016 0.001 1 298 59 74 TYR C C 177.614 0.005 1 299 59 74 TYR CA C 60.891 0.052 1 300 59 74 TYR CB C 38.155 0.014 1 301 59 74 TYR N N 124.593 0.019 1 302 60 75 TRP H H 7.138 0.004 1 303 60 75 TRP C C 179.593 0.005 1 304 60 75 TRP CA C 58.581 0.010 1 305 60 75 TRP CB C 28.996 0.024 1 306 60 75 TRP N N 120.954 0.022 1 307 61 76 ASP H H 8.957 0.002 1 308 61 76 ASP C C 178.462 0.045 1 309 61 76 ASP CA C 57.541 0.041 1 310 61 76 ASP CB C 40.478 0.016 1 311 61 76 ASP N N 123.023 0.067 1 312 62 77 ARG H H 7.702 0.002 1 313 62 77 ARG C C 178.574 0.024 1 314 62 77 ARG CA C 59.608 0.029 1 315 62 77 ARG CB C 28.981 0.027 1 316 62 77 ARG N N 122.554 0.021 1 317 63 78 GLU H H 8.338 0.002 1 318 63 78 GLU C C 179.556 0.011 1 319 63 78 GLU CA C 58.557 0.002 1 320 63 78 GLU CB C 30.886 0.000 1 321 63 78 GLU N N 117.255 0.019 1 322 64 79 THR H H 8.658 0.005 1 323 64 79 THR C C 175.650 0.000 1 324 64 79 THR CA C 68.595 0.025 1 325 64 79 THR N N 118.140 0.020 1 326 65 80 GLN H H 8.301 0.001 1 327 65 80 GLN C C 179.697 0.021 1 328 65 80 GLN CA C 59.367 0.048 1 329 65 80 GLN CB C 27.569 0.023 1 330 65 80 GLN N N 122.123 0.020 1 331 66 81 ILE H H 8.155 0.003 1 332 66 81 ILE C C 177.416 0.015 1 333 66 81 ILE CA C 65.470 0.053 1 334 66 81 ILE CB C 37.062 0.000 1 335 66 81 ILE N N 122.077 0.039 1 336 67 82 CYS H H 8.173 0.005 1 337 67 82 CYS C C 176.187 0.018 1 338 67 82 CYS CA C 65.516 0.031 1 339 67 82 CYS CB C 25.302 0.046 1 340 67 82 CYS N N 118.364 0.033 1 341 68 83 LYS H H 8.020 0.004 1 342 68 83 LYS C C 179.448 0.018 1 343 68 83 LYS CA C 59.601 0.013 1 344 68 83 LYS CB C 31.735 0.048 1 345 68 83 LYS N N 117.431 0.030 1 346 69 84 ALA H H 8.040 0.001 1 347 69 84 ALA C C 180.878 0.004 1 348 69 84 ALA CA C 54.379 0.001 1 349 69 84 ALA CB C 17.191 0.048 1 350 69 84 ALA N N 124.185 0.018 1 351 70 85 LYS H H 8.938 0.002 1 352 70 85 LYS CA C 57.536 0.007 1 353 70 85 LYS N N 123.578 0.024 1 354 71 86 ALA H H 7.768 0.003 1 355 71 86 ALA C C 181.117 0.009 1 356 71 86 ALA CA C 54.957 0.011 1 357 71 86 ALA CB C 16.591 0.046 1 358 71 86 ALA N N 122.787 0.058 1 359 72 87 GLN H H 7.470 0.003 1 360 72 87 GLN C C 178.506 0.027 1 361 72 87 GLN CA C 58.697 0.037 1 362 72 87 GLN CB C 27.400 0.029 1 363 72 87 GLN N N 117.302 0.022 1 364 73 88 THR H H 8.388 0.003 1 365 73 88 THR C C 178.503 0.000 1 366 73 88 THR CA C 67.141 0.000 1 367 73 88 THR CB C 68.129 0.000 1 368 73 88 THR N N 119.701 0.035 1 369 74 89 ASP H H 8.656 0.005 1 370 74 89 ASP C C 178.553 0.014 1 371 74 89 ASP CA C 56.992 0.048 1 372 74 89 ASP CB C 39.466 0.019 1 373 74 89 ASP N N 122.467 0.012 1 374 75 90 ARG H H 7.795 0.004 1 375 75 90 ARG C C 179.549 0.010 1 376 75 90 ARG CA C 60.236 0.022 1 377 75 90 ARG CB C 29.252 0.030 1 378 75 90 ARG N N 119.570 0.029 1 379 76 91 GLU H H 7.606 0.003 1 380 76 91 GLU C C 179.008 0.091 1 381 76 91 GLU CA C 58.582 0.033 1 382 76 91 GLU CB C 28.492 0.008 1 383 76 91 GLU N N 120.599 0.041 1 384 77 92 ASP H H 9.282 0.010 1 385 77 92 ASP C C 178.709 0.017 1 386 77 92 ASP CA C 57.479 0.043 1 387 77 92 ASP CB C 40.537 0.022 1 388 77 92 ASP N N 123.523 0.048 1 389 78 93 LEU H H 8.824 0.002 1 390 78 93 LEU HD1 H 1.143 0.003 1 391 78 93 LEU C C 180.285 0.003 1 392 78 93 LEU CA C 58.424 0.146 1 393 78 93 LEU CB C 41.175 0.033 1 394 78 93 LEU CD1 C 24.268 0.040 1 395 78 93 LEU N N 120.520 0.029 1 396 79 94 ARG H H 7.138 0.002 1 397 79 94 ARG C C 179.510 0.001 1 398 79 94 ARG CA C 59.175 0.015 1 399 79 94 ARG CB C 28.500 0.034 1 400 79 94 ARG N N 119.199 0.025 1 401 80 95 THR H H 8.408 0.003 1 402 80 95 THR C C 176.132 0.011 1 403 80 95 THR CA C 65.536 0.010 1 404 80 95 THR CB C 67.436 0.044 1 405 80 95 THR N N 121.616 0.043 1 406 81 96 LEU H H 8.306 0.005 1 407 81 96 LEU HD1 H 0.140 0.003 1 408 81 96 LEU C C 178.720 0.006 1 409 81 96 LEU CA C 58.436 0.100 1 410 81 96 LEU CB C 39.827 0.069 1 411 81 96 LEU CD1 C 23.108 0.040 1 412 81 96 LEU N N 122.087 0.046 1 413 82 97 LEU H H 7.167 0.002 1 414 82 97 LEU HD1 H 0.713 0.002 1 415 82 97 LEU C C 180.603 0.006 1 416 82 97 LEU CA C 57.978 0.015 1 417 82 97 LEU CB C 40.578 0.075 1 418 82 97 LEU CD1 C 23.074 0.033 2 419 82 97 LEU CD2 C 23.051 0.000 2 420 82 97 LEU N N 117.013 0.077 1 421 83 98 ARG H H 7.196 0.003 1 422 83 98 ARG C C 180.782 0.042 1 423 83 98 ARG CA C 58.321 0.019 1 424 83 98 ARG CB C 28.712 0.004 1 425 83 98 ARG N N 117.402 0.023 1 426 84 99 TYR H H 8.720 0.003 1 427 84 99 TYR C C 179.245 0.006 1 428 84 99 TYR CA C 57.153 0.058 1 429 84 99 TYR CB C 36.334 0.035 1 430 84 99 TYR N N 120.852 0.040 1 431 85 100 TYR H H 8.104 0.003 1 432 85 100 TYR C C 175.180 0.001 1 433 85 100 TYR CA C 59.148 0.073 1 434 85 100 TYR CB C 37.394 0.004 1 435 85 100 TYR N N 113.469 0.027 1 436 86 101 ASN H H 7.951 0.002 1 437 86 101 ASN C C 174.897 0.010 1 438 86 101 ASN CA C 54.279 0.008 1 439 86 101 ASN CB C 36.801 0.007 1 440 86 101 ASN N N 121.338 0.016 1 441 87 102 GLN H H 8.962 0.001 1 442 87 102 GLN N N 118.510 0.018 1 443 90 105 ALA C C 178.018 0.000 1 444 91 106 GLY H H 7.532 0.002 1 445 91 106 GLY C C 172.470 0.001 1 446 91 106 GLY CA C 44.003 0.041 1 447 91 106 GLY N N 105.789 0.008 1 448 92 107 SER H H 8.038 0.003 1 449 92 107 SER C C 174.786 0.013 1 450 92 107 SER CA C 57.163 0.073 1 451 92 107 SER CB C 63.592 0.050 1 452 92 107 SER N N 115.261 0.032 1 453 93 108 HIS H H 8.543 0.002 1 454 93 108 HIS C C 173.216 0.016 1 455 93 108 HIS CA C 54.666 0.019 1 456 93 108 HIS CB C 33.147 0.005 1 457 93 108 HIS N N 124.348 0.023 1 458 94 109 THR H H 8.632 0.003 1 459 94 109 THR CA C 61.719 0.040 1 460 94 109 THR CB C 70.558 0.007 1 461 94 109 THR N N 114.325 0.019 1 462 95 110 LEU H H 9.972 0.035 1 463 95 110 LEU CA C 53.747 0.000 1 464 95 110 LEU CB C 45.871 0.000 1 465 95 110 LEU N N 131.166 0.221 1 466 96 111 GLN H H 9.197 0.003 1 467 96 111 GLN C C 174.934 0.066 1 468 96 111 GLN CB C 36.270 0.059 1 469 96 111 GLN N N 125.337 0.043 1 470 97 112 ASN H H 9.360 0.003 1 471 97 112 ASN C C 174.794 0.011 1 472 97 112 ASN CA C 52.284 0.047 1 473 97 112 ASN CB C 43.883 0.000 1 474 97 112 ASN N N 117.694 0.026 1 475 98 113 MET H H 9.652 0.003 1 476 98 113 MET C C 174.255 0.003 1 477 98 113 MET CA C 53.888 0.015 1 478 98 113 MET CB C 35.994 0.071 1 479 98 113 MET N N 132.444 0.038 1 480 99 114 TYR H H 8.532 0.003 1 481 99 114 TYR C C 173.169 0.020 1 482 99 114 TYR CA C 57.544 0.067 1 483 99 114 TYR CB C 41.728 0.023 1 484 99 114 TYR N N 119.425 0.036 1 485 100 115 GLY H H 8.733 0.003 1 486 100 115 GLY C C 170.508 0.003 1 487 100 115 GLY CA C 45.540 0.020 1 488 100 115 GLY N N 105.061 0.044 1 489 101 116 CYS H H 8.936 0.003 1 490 101 116 CYS C C 171.780 0.024 1 491 101 116 CYS CA C 53.085 0.049 1 492 101 116 CYS CB C 48.937 0.023 1 493 101 116 CYS N N 111.718 0.018 1 494 102 117 ASP H H 9.015 0.003 1 495 102 117 ASP C C 176.253 0.005 1 496 102 117 ASP CA C 52.359 0.023 1 497 102 117 ASP CB C 42.205 0.009 1 498 102 117 ASP N N 121.613 0.026 1 499 103 118 VAL H H 9.530 0.005 1 500 103 118 VAL HG1 H 0.983 0.005 2 501 103 118 VAL HG2 H 0.984 0.002 2 502 103 118 VAL C C 175.396 0.013 1 503 103 118 VAL CA C 59.531 0.101 1 504 103 118 VAL CB C 34.677 0.043 1 505 103 118 VAL CG1 C 20.655 0.004 2 506 103 118 VAL CG2 C 21.267 0.043 2 507 103 118 VAL N N 121.265 0.078 1 508 104 119 GLY H H 8.530 0.001 1 509 104 119 GLY CA C 44.204 0.000 1 510 104 119 GLY N N 111.367 0.027 1 511 105 120 PRO C C 176.908 0.012 1 512 105 120 PRO CA C 64.519 0.037 1 513 105 120 PRO CB C 31.045 0.045 1 514 106 121 ASP H H 8.075 0.001 1 515 106 121 ASP C C 177.377 0.002 1 516 106 121 ASP CA C 52.651 0.000 1 517 106 121 ASP CB C 39.644 0.000 1 518 106 121 ASP N N 115.684 0.014 1 519 107 122 GLY H H 8.406 0.002 1 520 107 122 GLY C C 173.316 0.016 1 521 107 122 GLY CA C 45.232 0.019 1 522 107 122 GLY N N 108.766 0.024 1 523 108 123 ARG H H 7.546 0.001 1 524 108 123 ARG C C 176.407 0.006 1 525 108 123 ARG CA C 54.644 0.011 1 526 108 123 ARG CB C 30.638 0.012 1 527 108 123 ARG N N 118.835 0.006 1 528 109 124 LEU H H 8.714 0.003 1 529 109 124 LEU C C 176.685 0.013 1 530 109 124 LEU CB C 41.328 0.016 1 531 109 124 LEU N N 122.673 0.011 1 532 110 125 LEU H H 9.436 0.002 1 533 110 125 LEU C C 177.415 0.003 1 534 110 125 LEU CA C 55.439 0.041 1 535 110 125 LEU CB C 43.251 0.002 1 536 110 125 LEU N N 130.054 0.021 1 537 111 126 ARG H H 7.313 0.004 1 538 111 126 ARG C C 174.164 0.005 1 539 111 126 ARG CB C 33.146 0.024 1 540 111 126 ARG N N 116.350 0.031 1 541 112 127 GLY H H 8.575 0.003 1 542 112 127 GLY C C 170.450 0.008 1 543 112 127 GLY CA C 43.501 0.016 1 544 112 127 GLY N N 110.452 0.018 1 545 113 128 TYR H H 8.521 0.002 1 546 113 128 TYR C C 177.108 0.004 1 547 113 128 TYR CA C 56.341 0.042 1 548 113 128 TYR CB C 42.261 0.035 1 549 113 128 TYR N N 116.783 0.033 1 550 114 129 HIS H H 9.973 0.003 1 551 114 129 HIS C C 173.729 0.014 1 552 114 129 HIS CA C 58.941 0.077 1 553 114 129 HIS CB C 29.907 0.085 1 554 114 129 HIS N N 119.413 0.041 1 555 115 130 GLN H H 9.843 0.005 1 556 115 130 GLN C C 175.380 0.006 1 557 115 130 GLN CA C 55.647 0.000 1 558 115 130 GLN N N 125.330 0.031 1 559 116 131 HIS H H 9.565 0.004 1 560 116 131 HIS C C 175.746 0.011 1 561 116 131 HIS CA C 56.946 0.052 1 562 116 131 HIS CB C 37.607 0.035 1 563 116 131 HIS N N 124.240 0.043 1 564 117 132 ALA H H 8.896 0.003 1 565 117 132 ALA C C 175.386 0.003 1 566 117 132 ALA CA C 51.171 0.042 1 567 117 132 ALA CB C 19.523 0.044 1 568 117 132 ALA N N 124.792 0.017 1 569 118 133 TYR H H 8.609 0.006 1 570 118 133 TYR C C 175.070 0.005 1 571 118 133 TYR CA C 54.561 0.024 1 572 118 133 TYR CB C 40.367 0.005 1 573 118 133 TYR N N 122.452 0.075 1 574 119 134 ASP H H 9.715 0.003 1 575 119 134 ASP C C 174.653 0.022 1 576 119 134 ASP CB C 38.388 0.003 1 577 119 134 ASP N N 129.438 0.035 1 578 120 135 GLY H H 9.326 0.002 1 579 120 135 GLY C C 171.959 0.028 1 580 120 135 GLY CA C 44.045 0.030 1 581 120 135 GLY N N 102.266 0.028 1 582 121 136 LYS H H 7.403 0.004 1 583 121 136 LYS C C 174.904 0.002 1 584 121 136 LYS CA C 53.660 0.046 1 585 121 136 LYS CB C 34.139 0.011 1 586 121 136 LYS N N 119.174 0.017 1 587 122 137 ASP H H 8.489 0.001 1 588 122 137 ASP C C 173.998 0.010 1 589 122 137 ASP CA C 54.641 0.000 1 590 122 137 ASP CB C 41.257 0.042 1 591 122 137 ASP N N 122.043 0.018 1 592 123 138 TYR H H 8.632 0.003 1 593 123 138 TYR C C 172.155 0.004 1 594 123 138 TYR CA C 60.050 0.066 1 595 123 138 TYR CB C 40.725 0.065 1 596 123 138 TYR N N 122.751 0.034 1 597 124 139 ILE H H 7.413 0.003 1 598 124 139 ILE C C 173.693 0.024 1 599 124 139 ILE N N 114.469 0.041 1 600 125 140 ALA H H 8.942 0.003 1 601 125 140 ALA C C 175.613 0.082 1 602 125 140 ALA CA C 51.498 0.075 1 603 125 140 ALA CB C 22.991 0.040 1 604 125 140 ALA N N 132.073 0.054 1 605 126 141 LEU H H 9.162 0.108 1 606 126 141 LEU C C 176.904 0.010 1 607 126 141 LEU CA C 54.696 0.029 1 608 126 141 LEU CB C 43.246 0.006 1 609 126 141 LEU N N 125.978 0.055 1 610 127 142 ASN H H 8.789 0.002 1 611 127 142 ASN C C 176.498 0.017 1 612 127 142 ASN CA C 52.880 0.014 1 613 127 142 ASN CB C 37.612 0.018 1 614 127 142 ASN N N 127.278 0.048 1 615 128 143 GLU H H 8.979 0.001 1 616 128 143 GLU C C 176.564 0.015 1 617 128 143 GLU CA C 58.944 0.062 1 618 128 143 GLU CB C 28.714 0.025 1 619 128 143 GLU N N 119.911 0.031 1 620 129 144 ASP H H 7.504 0.002 1 621 129 144 ASP C C 176.862 0.001 1 622 129 144 ASP CA C 53.930 0.025 1 623 129 144 ASP CB C 39.246 0.036 1 624 129 144 ASP N N 116.342 0.018 1 625 130 145 LEU H H 8.705 0.002 1 626 130 145 LEU HD1 H 0.801 0.004 1 627 130 145 LEU C C 175.382 0.012 1 628 130 145 LEU CA C 55.499 0.088 1 629 130 145 LEU CB C 38.218 0.023 1 630 130 145 LEU CD1 C 22.438 0.066 1 631 130 145 LEU N N 117.076 0.015 1 632 131 146 SER H H 8.443 0.004 1 633 131 146 SER C C 172.520 0.006 1 634 131 146 SER CA C 57.731 0.062 1 635 131 146 SER CB C 65.338 0.032 1 636 131 146 SER N N 109.447 0.037 1 637 132 147 SER H H 8.165 0.021 1 638 132 147 SER C C 171.770 0.013 1 639 132 147 SER CA C 56.538 0.023 1 640 132 147 SER CB C 65.932 0.052 1 641 132 147 SER N N 117.149 0.014 1 642 133 148 TRP H H 8.581 0.001 1 643 133 148 TRP C C 177.269 0.015 1 644 133 148 TRP CA C 55.727 0.031 1 645 133 148 TRP CB C 32.901 0.010 1 646 133 148 TRP N N 119.496 0.008 1 647 134 149 THR H H 9.628 0.004 1 648 134 149 THR C C 173.880 0.014 1 649 134 149 THR CA C 63.037 0.069 1 650 134 149 THR CB C 70.002 0.073 1 651 134 149 THR N N 118.415 0.015 1 652 135 150 ALA H H 9.222 0.007 1 653 135 150 ALA C C 177.490 0.022 1 654 135 150 ALA CA C 50.193 0.046 1 655 135 150 ALA CB C 19.500 0.014 1 656 135 150 ALA N N 134.043 0.075 1 657 136 151 ALA H H 8.414 0.039 1 658 136 151 ALA C C 177.162 0.009 1 659 136 151 ALA CA C 54.474 0.021 1 660 136 151 ALA CB C 20.209 0.040 1 661 136 151 ALA N N 125.284 0.080 1 662 137 152 ASP H H 7.336 0.001 1 663 137 152 ASP C C 176.206 0.020 1 664 137 152 ASP N N 114.282 0.026 1 665 138 153 THR H H 7.920 0.001 1 666 138 153 THR C C 176.762 0.010 1 667 138 153 THR CA C 65.046 0.023 1 668 138 153 THR CB C 68.349 0.067 1 669 138 153 THR N N 109.838 0.009 1 670 139 154 ALA H H 7.772 0.002 1 671 139 154 ALA C C 178.372 0.020 1 672 139 154 ALA CA C 54.523 0.031 1 673 139 154 ALA CB C 16.909 0.041 1 674 139 154 ALA N N 128.039 0.013 1 675 140 155 ALA H H 8.241 0.023 1 676 140 155 ALA C C 179.913 0.020 1 677 140 155 ALA CA C 53.766 0.081 1 678 140 155 ALA CB C 18.835 0.069 1 679 140 155 ALA N N 118.977 0.027 1 680 141 156 GLN H H 7.535 0.002 1 681 141 156 GLN C C 178.630 0.010 1 682 141 156 GLN CA C 58.326 0.027 1 683 141 156 GLN CB C 27.596 0.053 1 684 141 156 GLN N N 116.843 0.025 1 685 142 157 ILE H H 7.836 0.002 1 686 142 157 ILE HD1 H 0.294 0.002 1 687 142 157 ILE C C 179.880 0.014 1 688 142 157 ILE CA C 65.378 0.111 1 689 142 157 ILE CB C 36.104 0.071 1 690 142 157 ILE CD1 C 12.421 0.026 1 691 142 157 ILE N N 123.926 0.024 1 692 143 158 THR H H 6.789 0.003 1 693 143 158 THR C C 174.713 0.005 1 694 143 158 THR CA C 66.561 0.044 1 695 143 158 THR CB C 67.562 0.346 1 696 143 158 THR N N 117.772 0.019 1 697 144 159 GLN H H 8.551 0.003 1 698 144 159 GLN C C 177.262 0.000 1 699 144 159 GLN CA C 59.666 0.053 1 700 144 159 GLN CB C 27.323 0.019 1 701 144 159 GLN N N 120.642 0.044 1 702 145 160 ARG H H 7.772 0.002 1 703 145 160 ARG C C 180.503 0.010 1 704 145 160 ARG CA C 59.346 0.042 1 705 145 160 ARG CB C 29.228 0.000 1 706 145 160 ARG N N 117.872 0.025 1 707 146 161 LYS H H 7.652 0.004 1 708 146 161 LYS C C 180.165 0.003 1 709 146 161 LYS CA C 59.709 0.000 1 710 146 161 LYS CB C 31.401 0.031 1 711 146 161 LYS N N 120.905 0.033 1 712 147 162 TRP H H 9.134 0.002 1 713 147 162 TRP C C 181.618 0.039 1 714 147 162 TRP CA C 57.691 0.062 1 715 147 162 TRP CB C 27.346 0.041 1 716 147 162 TRP N N 122.885 0.017 1 717 148 163 GLU H H 9.358 0.003 1 718 148 163 GLU C C 180.252 0.008 1 719 148 163 GLU CA C 59.888 0.003 1 720 148 163 GLU CB C 28.703 0.021 1 721 148 163 GLU N N 126.248 0.024 1 722 149 164 ALA H H 7.899 0.002 1 723 149 164 ALA C C 179.329 0.029 1 724 149 164 ALA CA C 54.923 0.023 1 725 149 164 ALA CB C 17.288 0.036 1 726 149 164 ALA N N 124.022 0.025 1 727 150 165 ALA H H 7.606 0.003 1 728 150 165 ALA C C 176.089 0.015 1 729 150 165 ALA CA C 51.439 0.036 1 730 150 165 ALA CB C 18.525 0.042 1 731 150 165 ALA N N 116.960 0.019 1 732 151 166 ARG H H 7.771 0.001 1 733 151 166 ARG C C 176.595 0.007 1 734 151 166 ARG CA C 57.015 0.060 1 735 151 166 ARG CB C 25.642 0.037 1 736 151 166 ARG N N 115.172 0.021 1 737 152 167 VAL H H 7.838 0.002 1 738 152 167 VAL C C 178.043 0.011 1 739 152 167 VAL CA C 66.047 0.030 1 740 152 167 VAL CB C 31.446 0.052 1 741 152 167 VAL N N 118.705 0.034 1 742 153 168 ALA H H 9.389 0.003 1 743 153 168 ALA C C 178.521 0.005 1 744 153 168 ALA CA C 56.017 0.036 1 745 153 168 ALA CB C 15.925 0.034 1 746 153 168 ALA N N 121.517 0.011 1 747 154 169 GLU H H 8.062 0.004 1 748 154 169 GLU C C 179.975 0.077 1 749 154 169 GLU CA C 59.498 0.000 1 750 154 169 GLU CB C 28.822 0.029 1 751 154 169 GLU N N 116.493 0.020 1 752 155 170 GLN H H 7.410 0.002 1 753 155 170 GLN CA C 58.519 0.001 1 754 155 170 GLN CB C 29.295 0.004 1 755 155 170 GLN N N 120.424 0.034 1 756 156 171 LEU H H 8.738 0.005 1 757 156 171 LEU HD1 H 0.933 0.002 1 758 156 171 LEU C C 179.094 0.009 1 759 156 171 LEU CA C 57.197 0.139 1 760 156 171 LEU CB C 41.230 0.179 1 761 156 171 LEU CD1 C 26.203 0.045 1 762 156 171 LEU N N 123.010 0.027 1 763 157 172 ARG H H 9.320 0.003 1 764 157 172 ARG C C 177.176 0.006 1 765 157 172 ARG CA C 60.597 0.063 1 766 157 172 ARG CB C 28.559 0.004 1 767 157 172 ARG N N 121.812 0.027 1 768 158 173 ALA H H 7.407 0.003 1 769 158 173 ALA C C 182.179 0.003 1 770 158 173 ALA CA C 54.816 0.008 1 771 158 173 ALA CB C 17.353 0.047 1 772 158 173 ALA N N 118.506 0.063 1 773 159 174 TYR H H 7.526 0.006 1 774 159 174 TYR C C 176.691 0.005 1 775 159 174 TYR CA C 61.322 0.057 1 776 159 174 TYR CB C 37.549 0.026 1 777 159 174 TYR N N 119.331 0.053 1 778 160 175 LEU H H 9.127 0.003 1 779 160 175 LEU HD1 H 1.534 0.002 1 780 160 175 LEU C C 176.397 0.006 1 781 160 175 LEU CA C 57.834 0.082 1 782 160 175 LEU CB C 41.696 0.043 1 783 160 175 LEU CD1 C 23.311 0.036 1 784 160 175 LEU N N 121.535 0.044 1 785 161 176 GLU H H 8.509 0.006 1 786 161 176 GLU C C 177.034 0.002 1 787 161 176 GLU CA C 56.963 0.018 1 788 161 176 GLU CB C 30.238 0.010 1 789 161 176 GLU N N 110.344 0.058 1 790 162 177 GLY H H 7.308 0.002 1 791 162 177 GLY C C 173.332 0.003 1 792 162 177 GLY CA C 45.463 0.019 1 793 162 177 GLY N N 108.062 0.037 1 794 163 178 GLU H H 8.546 0.006 1 795 163 178 GLU C C 177.298 0.009 1 796 163 178 GLU CA C 60.556 0.031 1 797 163 178 GLU CB C 31.120 0.035 1 798 163 178 GLU N N 129.790 0.074 1 799 164 179 CYS H H 8.782 0.002 1 800 164 179 CYS C C 175.502 0.001 1 801 164 179 CYS CA C 61.724 0.002 1 802 164 179 CYS CB C 41.559 0.003 1 803 164 179 CYS N N 117.879 0.011 1 804 165 180 VAL H H 6.367 0.003 1 805 165 180 VAL HG1 H 1.197 0.003 2 806 165 180 VAL HG2 H 1.028 0.004 2 807 165 180 VAL C C 178.028 0.008 1 808 165 180 VAL CA C 65.319 0.094 1 809 165 180 VAL CB C 31.612 0.072 1 810 165 180 VAL CG1 C 22.526 0.034 2 811 165 180 VAL CG2 C 22.239 0.046 2 812 165 180 VAL N N 114.811 0.028 1 813 166 181 GLU H H 8.366 0.002 1 814 166 181 GLU C C 180.286 0.002 1 815 166 181 GLU CA C 59.074 0.052 1 816 166 181 GLU CB C 29.245 0.026 1 817 166 181 GLU N N 120.469 0.012 1 818 167 182 TRP H H 8.991 0.006 1 819 167 182 TRP C C 176.035 0.019 1 820 167 182 TRP CA C 61.484 0.017 1 821 167 182 TRP CB C 26.562 0.052 1 822 167 182 TRP N N 120.576 0.046 1 823 168 183 LEU H H 7.927 0.006 1 824 168 183 LEU HD1 H 1.090 0.006 1 825 168 183 LEU C C 178.569 0.024 1 826 168 183 LEU CA C 58.767 0.110 1 827 168 183 LEU CB C 39.838 0.020 1 828 168 183 LEU CD1 C 23.882 0.038 1 829 168 183 LEU N N 121.034 0.053 1 830 169 184 ARG H H 8.097 0.004 1 831 169 184 ARG C C 178.944 0.001 1 832 169 184 ARG CA C 59.935 0.022 1 833 169 184 ARG CB C 28.839 0.005 1 834 169 184 ARG N N 116.618 0.057 1 835 170 185 ARG H H 7.287 0.002 1 836 170 185 ARG C C 178.509 0.029 1 837 170 185 ARG CA C 58.707 0.024 1 838 170 185 ARG CB C 28.629 0.000 1 839 170 185 ARG N N 122.149 0.014 1 840 171 186 TYR H H 8.418 0.005 1 841 171 186 TYR C C 178.464 0.009 1 842 171 186 TYR CA C 57.800 0.026 1 843 171 186 TYR CB C 35.835 0.033 1 844 171 186 TYR N N 121.613 0.034 1 845 172 187 LEU H H 8.413 0.004 1 846 172 187 LEU C C 179.151 0.008 1 847 172 187 LEU CA C 57.249 0.032 1 848 172 187 LEU CB C 40.658 0.044 1 849 172 187 LEU N N 117.269 0.020 1 850 173 188 GLU H H 7.498 0.001 1 851 173 188 GLU C C 179.698 0.004 1 852 173 188 GLU CA C 58.225 0.048 1 853 173 188 GLU CB C 28.541 0.016 1 854 173 188 GLU N N 118.607 0.011 1 855 174 189 ASN H H 8.763 0.002 1 856 174 189 ASN C C 177.868 0.007 1 857 174 189 ASN CA C 55.284 0.031 1 858 174 189 ASN CB C 36.605 0.010 1 859 174 189 ASN N N 121.284 0.025 1 860 175 190 GLY H H 8.810 0.002 1 861 175 190 GLY C C 175.085 0.018 1 862 175 190 GLY CA C 44.581 0.013 1 863 175 190 GLY N N 108.838 0.051 1 864 176 191 LYS H H 6.963 0.002 1 865 176 191 LYS C C 177.534 0.002 1 866 176 191 LYS CA C 60.858 0.051 1 867 176 191 LYS CB C 31.858 0.029 1 868 176 191 LYS N N 122.880 0.012 1 869 177 192 GLU H H 8.698 0.001 1 870 177 192 GLU C C 176.468 0.011 1 871 177 192 GLU CA C 58.947 0.074 1 872 177 192 GLU CB C 28.955 0.040 1 873 177 192 GLU N N 117.671 0.062 1 874 178 193 THR H H 7.651 0.003 1 875 178 193 THR C C 176.464 0.000 1 876 178 193 THR CA C 61.949 0.033 1 877 178 193 THR CB C 69.450 0.026 1 878 178 193 THR N N 105.346 0.039 1 879 179 194 LEU H H 8.562 0.004 1 880 179 194 LEU C C 179.464 0.003 1 881 179 194 LEU CA C 55.948 0.036 1 882 179 194 LEU CB C 43.277 0.005 1 883 179 194 LEU N N 120.508 0.042 1 884 180 195 GLN H H 7.524 0.002 1 885 180 195 GLN C C 174.120 0.005 1 886 180 195 GLN CA C 55.313 0.054 1 887 180 195 GLN CB C 28.216 0.037 1 888 180 195 GLN N N 113.368 0.027 1 889 181 196 ARG H H 7.078 0.002 1 890 181 196 ARG C C 174.322 0.001 1 891 181 196 ARG CA C 54.772 0.045 1 892 181 196 ARG CB C 31.557 0.008 1 893 181 196 ARG N N 120.929 0.018 1 894 182 197 ALA H H 8.627 0.002 1 895 182 197 ALA C C 177.136 0.008 1 896 182 197 ALA CA C 51.155 0.063 1 897 182 197 ALA CB C 19.042 0.030 1 898 182 197 ALA N N 128.489 0.041 1 899 183 198 ASP H H 9.618 0.003 1 900 183 198 ASP C C 173.866 0.000 1 901 183 198 ASP CB C 42.241 0.000 1 902 183 198 ASP N N 126.115 0.023 1 903 185 200 PRO C C 176.712 0.007 1 904 185 200 PRO CA C 61.764 0.006 1 905 186 201 LYS H H 9.657 0.002 1 906 186 201 LYS C C 178.178 0.020 1 907 186 201 LYS CA C 56.337 0.011 1 908 186 201 LYS CB C 31.100 0.028 1 909 186 201 LYS N N 125.784 0.020 1 910 187 202 THR H H 8.460 0.002 1 911 187 202 THR C C 174.578 0.011 1 912 187 202 THR CA C 59.109 0.075 1 913 187 202 THR CB C 71.576 0.061 1 914 187 202 THR N N 116.869 0.013 1 915 188 203 HIS H H 8.219 0.002 1 916 188 203 HIS C C 172.779 0.005 1 917 188 203 HIS CA C 59.194 0.000 1 918 188 203 HIS CB C 31.908 0.007 1 919 188 203 HIS N N 116.691 0.025 1 920 189 204 VAL H H 8.757 0.006 1 921 189 204 VAL HG1 H 1.140 0.002 2 922 189 204 VAL HG2 H 1.448 0.002 2 923 189 204 VAL C C 176.536 0.007 1 924 189 204 VAL CA C 60.506 0.086 1 925 189 204 VAL CB C 34.484 0.066 1 926 189 204 VAL CG1 C 22.829 0.043 2 927 189 204 VAL CG2 C 23.043 0.052 2 928 189 204 VAL N N 121.297 0.026 1 929 190 205 THR H H 9.888 0.002 1 930 190 205 THR C C 171.955 0.024 1 931 190 205 THR CA C 60.439 0.029 1 932 190 205 THR CB C 69.951 0.047 1 933 190 205 THR N N 119.581 0.014 1 934 191 206 HIS H H 7.931 0.006 1 935 191 206 HIS C C 174.535 0.013 1 936 191 206 HIS CA C 55.282 0.070 1 937 191 206 HIS CB C 33.604 0.028 1 938 191 206 HIS N N 122.824 0.028 1 939 192 207 HIS H H 8.400 0.001 1 940 192 207 HIS C C 172.841 0.000 1 941 192 207 HIS CA C 51.773 0.000 1 942 192 207 HIS CB C 29.356 0.000 1 943 192 207 HIS N N 123.832 0.015 1 944 193 208 PRO C C 177.054 0.000 1 945 193 208 PRO CA C 63.895 0.006 1 946 193 208 PRO CB C 31.430 0.010 1 947 194 209 ILE H H 8.584 0.002 1 948 194 209 ILE HD1 H 0.748 0.004 1 949 194 209 ILE C C 175.499 0.005 1 950 194 209 ILE CA C 62.035 0.149 1 951 194 209 ILE CB C 39.411 0.082 1 952 194 209 ILE CD1 C 14.228 0.055 1 953 194 209 ILE N N 123.846 0.039 1 954 195 210 SER H H 8.351 0.004 1 955 195 210 SER C C 174.036 0.000 1 956 195 210 SER CA C 56.479 0.000 1 957 195 210 SER CB C 64.808 0.000 1 958 195 210 SER N N 116.284 0.032 1 959 196 211 ASP C C 176.663 0.000 1 960 196 211 ASP CA C 58.249 0.000 1 961 197 212 HIS H H 8.229 0.013 1 962 197 212 HIS C C 175.973 0.028 1 963 197 212 HIS CA C 56.114 0.049 1 964 197 212 HIS CB C 31.618 0.035 1 965 197 212 HIS N N 114.262 0.042 1 966 198 213 GLU H H 7.463 0.003 1 967 198 213 GLU C C 174.577 0.005 1 968 198 213 GLU CA C 55.254 0.043 1 969 198 213 GLU CB C 34.512 0.011 1 970 198 213 GLU N N 120.822 0.024 1 971 199 214 ALA H H 9.030 0.002 1 972 199 214 ALA C C 174.453 0.000 1 973 199 214 ALA CA C 50.634 0.013 1 974 199 214 ALA CB C 21.963 0.022 1 975 199 214 ALA N N 123.701 0.013 1 976 200 215 THR H H 8.531 0.003 1 977 200 215 THR C C 174.582 0.082 1 978 200 215 THR CA C 61.862 0.007 1 979 200 215 THR CB C 69.550 0.062 1 980 200 215 THR N N 118.725 0.011 1 981 201 216 LEU H H 8.766 0.005 1 982 201 216 LEU HD1 H 0.590 0.000 2 983 201 216 LEU HD2 H 0.557 0.002 2 984 201 216 LEU C C 175.371 0.004 1 985 201 216 LEU CA C 52.574 0.087 1 986 201 216 LEU CB C 43.041 0.031 1 987 201 216 LEU CD1 C 24.336 0.034 2 988 201 216 LEU CD2 C 26.390 0.044 2 989 201 216 LEU N N 126.983 0.016 1 990 202 217 ARG H H 9.206 0.005 1 991 202 217 ARG C C 173.020 0.014 1 992 202 217 ARG CA C 55.019 0.016 1 993 202 217 ARG CB C 31.633 0.030 1 994 202 217 ARG N N 124.445 0.014 1 995 203 218 CYS H H 9.901 0.001 1 996 203 218 CYS C C 172.450 0.005 1 997 203 218 CYS CA C 53.427 0.045 1 998 203 218 CYS CB C 40.931 0.003 1 999 203 218 CYS N N 128.832 0.021 1 1000 204 219 TRP H H 9.421 0.004 1 1001 204 219 TRP C C 175.137 0.723 1 1002 204 219 TRP CA C 57.241 0.053 1 1003 204 219 TRP CB C 31.394 0.020 1 1004 204 219 TRP N N 127.099 0.063 1 1005 205 220 ALA H H 9.012 0.001 1 1006 205 220 ALA C C 175.462 0.007 1 1007 205 220 ALA CA C 50.737 0.012 1 1008 205 220 ALA CB C 21.816 0.009 1 1009 205 220 ALA N N 121.056 0.015 1 1010 206 221 LEU H H 9.326 0.001 1 1011 206 221 LEU HD1 H 1.303 0.004 2 1012 206 221 LEU HD2 H 1.087 0.003 2 1013 206 221 LEU C C 177.890 0.017 1 1014 206 221 LEU CA C 53.818 0.117 1 1015 206 221 LEU CB C 45.354 0.035 1 1016 206 221 LEU CD1 C 24.087 0.026 2 1017 206 221 LEU CD2 C 25.636 0.058 2 1018 206 221 LEU N N 122.399 0.015 1 1019 207 222 GLY H H 8.630 0.004 1 1020 207 222 GLY C C 174.149 0.002 1 1021 207 222 GLY CA C 46.869 0.012 1 1022 207 222 GLY N N 111.477 0.025 1 1023 208 223 PHE H H 7.544 0.001 1 1024 208 223 PHE C C 174.986 0.025 1 1025 208 223 PHE CA C 53.794 0.058 1 1026 208 223 PHE CB C 40.593 0.020 1 1027 208 223 PHE N N 112.780 0.067 1 1028 209 224 TYR H H 9.092 0.002 1 1029 209 224 TYR CA C 58.088 0.000 1 1030 209 224 TYR CB C 41.987 0.000 1 1031 209 224 TYR N N 120.802 0.014 1 1032 210 225 PRO C C 175.212 0.000 1 1033 210 225 PRO CA C 62.180 0.006 1 1034 210 225 PRO CB C 33.808 0.009 1 1035 211 226 ALA H H 8.234 0.005 1 1036 211 226 ALA C C 175.222 0.000 1 1037 211 226 ALA CA C 54.582 0.008 1 1038 211 226 ALA CB C 16.654 0.014 1 1039 211 226 ALA N N 119.771 0.058 1 1040 212 227 GLU H H 7.405 0.003 1 1041 212 227 GLU C C 173.994 0.012 1 1042 212 227 GLU CA C 57.457 0.079 1 1043 212 227 GLU CB C 28.474 0.001 1 1044 212 227 GLU N N 119.244 0.012 1 1045 213 228 ILE H H 7.505 0.001 1 1046 213 228 ILE HD1 H -0.516 0.002 1 1047 213 228 ILE C C 172.909 0.009 1 1048 213 228 ILE CA C 60.515 0.094 1 1049 213 228 ILE CB C 39.338 0.011 1 1050 213 228 ILE CD1 C 12.804 0.047 1 1051 213 228 ILE N N 124.787 0.016 1 1052 214 229 THR H H 8.242 0.003 1 1053 214 229 THR C C 172.499 0.012 1 1054 214 229 THR CA C 62.025 0.009 1 1055 214 229 THR CB C 70.628 0.061 1 1056 214 229 THR N N 120.832 0.029 1 1057 215 230 LEU H H 8.668 0.001 1 1058 215 230 LEU HD1 H 0.727 0.002 1 1059 215 230 LEU C C 175.617 0.008 1 1060 215 230 LEU CA C 53.664 0.078 1 1061 215 230 LEU CB C 44.853 0.031 1 1062 215 230 LEU CD1 C 25.835 0.025 1 1063 215 230 LEU N N 128.662 0.019 1 1064 216 231 THR H H 8.627 0.003 1 1065 216 231 THR C C 173.289 0.014 1 1066 216 231 THR CA C 60.221 0.027 1 1067 216 231 THR CB C 71.912 0.075 1 1068 216 231 THR N N 115.984 0.054 1 1069 217 232 TRP H H 9.118 0.004 1 1070 217 232 TRP C C 176.128 0.009 1 1071 217 232 TRP CA C 56.704 0.004 1 1072 217 232 TRP CB C 32.002 0.001 1 1073 217 232 TRP N N 122.935 0.017 1 1074 218 233 GLN H H 9.979 0.003 1 1075 218 233 GLN C C 175.120 0.003 1 1076 218 233 GLN CA C 53.905 0.033 1 1077 218 233 GLN CB C 31.670 0.037 1 1078 218 233 GLN N N 119.857 0.010 1 1079 219 234 ARG H H 8.636 0.001 1 1080 219 234 ARG C C 176.620 0.016 1 1081 219 234 ARG CA C 54.325 0.068 1 1082 219 234 ARG CB C 31.662 0.000 1 1083 219 234 ARG N N 121.594 0.010 1 1084 220 235 ASP H H 9.362 0.002 1 1085 220 235 ASP C C 176.260 0.008 1 1086 220 235 ASP CA C 55.444 0.075 1 1087 220 235 ASP CB C 39.416 0.007 1 1088 220 235 ASP N N 129.740 0.052 1 1089 221 236 GLY H H 8.599 0.003 1 1090 221 236 GLY C C 173.735 0.014 1 1091 221 236 GLY CA C 45.276 0.007 1 1092 221 236 GLY N N 103.987 0.053 1 1093 222 237 GLU H H 7.957 0.002 1 1094 222 237 GLU C C 177.229 0.000 1 1095 222 237 GLU CA C 54.467 0.000 1 1096 222 237 GLU CB C 30.600 0.000 1 1097 222 237 GLU N N 120.192 0.011 1 1098 226 241 GLN C C 176.277 0.009 1 1099 226 241 GLN CA C 57.490 0.056 1 1100 226 241 GLN CB C 28.028 0.020 1 1101 227 242 ASP H H 8.002 0.001 1 1102 227 242 ASP C C 175.591 0.000 1 1103 227 242 ASP CA C 54.425 0.007 1 1104 227 242 ASP CB C 41.558 0.010 1 1105 227 242 ASP N N 118.314 0.012 1 1106 228 243 THR H H 7.659 0.001 1 1107 228 243 THR C C 173.960 0.006 1 1108 228 243 THR CA C 62.436 0.007 1 1109 228 243 THR CB C 70.200 0.067 1 1110 228 243 THR N N 116.236 0.029 1 1111 229 244 GLU H H 9.529 0.001 1 1112 229 244 GLU C C 174.595 0.002 1 1113 229 244 GLU CA C 55.192 0.029 1 1114 229 244 GLU CB C 30.875 0.005 1 1115 229 244 GLU N N 129.437 0.014 1 1116 230 245 LEU H H 8.789 0.002 1 1117 230 245 LEU HD1 H 1.074 0.003 1 1118 230 245 LEU C C 177.054 0.004 1 1119 230 245 LEU CA C 53.572 0.086 1 1120 230 245 LEU CB C 44.339 0.043 1 1121 230 245 LEU CD1 C 25.275 0.043 1 1122 230 245 LEU N N 128.258 0.021 1 1123 231 246 VAL H H 6.681 0.001 1 1124 231 246 VAL HG1 H 0.041 0.002 2 1125 231 246 VAL HG2 H -0.232 0.000 2 1126 231 246 VAL C C 175.882 0.000 1 1127 231 246 VAL CA C 58.947 0.095 1 1128 231 246 VAL CB C 31.986 0.085 1 1129 231 246 VAL CG1 C 17.413 0.000 2 1130 231 246 VAL CG2 C 20.872 0.038 2 1131 231 246 VAL N N 116.352 0.018 1 1132 232 247 GLU H H 8.311 0.001 1 1133 232 247 GLU C C 176.005 0.000 1 1134 232 247 GLU CA C 56.386 0.020 1 1135 232 247 GLU CB C 29.014 0.006 1 1136 232 247 GLU N N 124.174 0.012 1 1137 233 248 THR H H 8.700 0.003 1 1138 233 248 THR C C 174.023 0.004 1 1139 233 248 THR CA C 64.325 0.041 1 1140 233 248 THR CB C 68.342 0.086 1 1141 233 248 THR N N 122.661 0.011 1 1142 234 249 ARG H H 8.972 0.002 1 1143 234 249 ARG C C 172.664 0.000 1 1144 234 249 ARG CA C 50.574 0.000 1 1145 234 249 ARG CB C 29.915 0.000 1 1146 234 249 ARG N N 125.107 0.014 1 1147 235 250 PRO C C 177.603 0.015 1 1148 235 250 PRO CA C 61.254 0.058 1 1149 235 250 PRO CB C 31.068 0.003 1 1150 236 251 ALA H H 9.027 0.002 1 1151 236 251 ALA C C 178.277 0.003 1 1152 236 251 ALA CA C 53.338 0.033 1 1153 236 251 ALA CB C 19.355 0.021 1 1154 236 251 ALA N N 125.783 0.022 1 1155 237 252 GLY H H 8.615 0.003 1 1156 237 252 GLY C C 172.645 0.011 1 1157 237 252 GLY CA C 43.994 0.026 1 1158 237 252 GLY N N 106.331 0.050 1 1159 238 253 ASP H H 7.454 0.004 1 1160 238 253 ASP C C 175.566 0.033 1 1161 238 253 ASP CA C 52.103 0.000 1 1162 238 253 ASP CB C 39.980 0.000 1 1163 238 253 ASP N N 120.189 0.040 1 1164 239 254 ARG H H 7.971 0.004 1 1165 239 254 ARG C C 175.887 0.046 1 1166 239 254 ARG CA C 59.139 0.009 1 1167 239 254 ARG CB C 28.759 0.026 1 1168 239 254 ARG N N 116.547 0.073 1 1169 240 255 THR H H 7.755 0.006 1 1170 240 255 THR CA C 60.978 0.079 1 1171 240 255 THR CB C 71.596 0.061 1 1172 240 255 THR N N 108.880 0.089 1 1173 241 256 PHE H H 8.755 0.003 1 1174 241 256 PHE C C 172.432 0.014 1 1175 241 256 PHE CA C 61.118 0.000 1 1176 241 256 PHE CB C 43.261 0.016 1 1177 241 256 PHE N N 120.012 0.038 1 1178 242 257 GLN H H 8.696 0.001 1 1179 242 257 GLN C C 175.841 0.007 1 1180 242 257 GLN CA C 52.953 0.036 1 1181 242 257 GLN CB C 32.605 0.009 1 1182 242 257 GLN N N 112.208 0.025 1 1183 243 258 LYS H H 9.661 0.002 1 1184 243 258 LYS C C 172.338 0.007 1 1185 243 258 LYS CA C 57.253 0.037 1 1186 243 258 LYS CB C 38.046 0.028 1 1187 243 258 LYS N N 120.994 0.058 1 1188 244 259 TRP H H 6.302 0.002 1 1189 244 259 TRP C C 174.301 0.007 1 1190 244 259 TRP CA C 54.918 0.028 1 1191 244 259 TRP CB C 33.370 0.024 1 1192 244 259 TRP N N 116.595 0.015 1 1193 245 260 ALA H H 8.779 0.002 1 1194 245 260 ALA C C 177.777 0.021 1 1195 245 260 ALA CA C 50.406 0.028 1 1196 245 260 ALA CB C 23.128 0.039 1 1197 245 260 ALA N N 119.528 0.017 1 1198 246 261 ALA H H 10.771 0.003 1 1199 246 261 ALA C C 174.946 0.011 1 1200 246 261 ALA CA C 50.878 0.029 1 1201 246 261 ALA CB C 23.884 0.018 1 1202 246 261 ALA N N 131.743 0.030 1 1203 247 262 VAL H H 8.361 0.004 1 1204 247 262 VAL HG1 H 0.106 0.001 2 1205 247 262 VAL HG2 H 0.046 0.003 2 1206 247 262 VAL C C 172.722 0.007 1 1207 247 262 VAL CA C 59.045 0.087 1 1208 247 262 VAL CB C 34.938 0.046 1 1209 247 262 VAL CG1 C 19.034 0.033 2 1210 247 262 VAL CG2 C 20.286 0.040 2 1211 247 262 VAL N N 117.856 0.008 1 1212 248 263 VAL H H 8.177 0.001 1 1213 248 263 VAL HG1 H 0.660 0.001 2 1214 248 263 VAL HG2 H 0.849 0.003 2 1215 248 263 VAL C C 176.144 0.008 1 1216 248 263 VAL CA C 61.846 0.084 1 1217 248 263 VAL CB C 30.907 0.021 1 1218 248 263 VAL CG1 C 21.300 0.034 2 1219 248 263 VAL CG2 C 21.061 0.069 2 1220 248 263 VAL N N 126.030 0.016 1 1221 249 264 VAL H H 9.237 0.002 1 1222 249 264 VAL HG1 H 0.313 0.003 2 1223 249 264 VAL HG2 H -0.284 0.004 2 1224 249 264 VAL C C 172.553 0.000 1 1225 249 264 VAL CA C 56.551 0.075 1 1226 249 264 VAL CB C 32.082 0.058 1 1227 249 264 VAL CG1 C 18.270 0.048 2 1228 249 264 VAL CG2 C 20.458 0.031 2 1229 249 264 VAL N N 124.270 0.116 1 1230 250 265 PRO C C 177.827 0.015 1 1231 250 265 PRO CA C 61.185 0.071 1 1232 250 265 PRO CB C 31.071 0.005 1 1233 251 266 SER H H 8.085 0.002 1 1234 251 266 SER C C 176.351 0.021 1 1235 251 266 SER CA C 59.415 0.058 1 1236 251 266 SER CB C 62.458 0.113 1 1237 251 266 SER N N 120.332 0.009 1 1238 252 267 GLY H H 9.568 0.003 1 1239 252 267 GLY C C 175.781 0.009 1 1240 252 267 GLY CA C 45.180 0.012 1 1241 252 267 GLY N N 117.831 0.007 1 1242 253 268 GLU H H 8.210 0.002 1 1243 253 268 GLU C C 177.594 0.002 1 1244 253 268 GLU CA C 55.634 0.080 1 1245 253 268 GLU CB C 29.196 0.056 1 1246 253 268 GLU N N 119.943 0.015 1 1247 254 269 GLU H H 10.433 0.003 1 1248 254 269 GLU C C 179.086 0.013 1 1249 254 269 GLU CA C 62.228 0.007 1 1250 254 269 GLU CB C 29.088 0.020 1 1251 254 269 GLU N N 121.348 0.024 1 1252 255 270 GLN H H 9.069 0.003 1 1253 255 270 GLN C C 177.156 0.005 1 1254 255 270 GLN CA C 57.525 0.078 1 1255 255 270 GLN CB C 27.088 0.028 1 1256 255 270 GLN N N 114.626 0.031 1 1257 256 271 ARG H H 8.332 0.002 1 1258 256 271 ARG C C 176.362 0.034 1 1259 256 271 ARG CA C 56.895 0.064 1 1260 256 271 ARG CB C 30.023 0.017 1 1261 256 271 ARG N N 118.730 0.012 1 1262 257 272 TYR H H 8.063 0.004 1 1263 257 272 TYR CA C 57.382 0.069 1 1264 257 272 TYR CB C 39.548 0.012 1 1265 257 272 TYR N N 120.778 0.072 1 1266 258 273 THR H H 9.431 0.001 1 1267 258 273 THR C C 172.368 0.027 1 1268 258 273 THR CA C 59.102 0.069 1 1269 258 273 THR CB C 70.903 0.044 1 1270 258 273 THR N N 113.888 0.022 1 1271 259 274 CYS H H 9.191 0.002 1 1272 259 274 CYS CA C 51.719 0.064 1 1273 259 274 CYS CB C 40.245 0.022 1 1274 259 274 CYS N N 125.446 0.009 1 1275 260 275 HIS H H 9.288 0.002 1 1276 260 275 HIS C C 174.919 0.018 1 1277 260 275 HIS CA C 54.430 0.017 1 1278 260 275 HIS CB C 30.730 0.007 1 1279 260 275 HIS N N 129.227 0.021 1 1280 261 276 VAL H H 8.558 0.002 1 1281 261 276 VAL HG1 H 0.664 0.002 2 1282 261 276 VAL HG2 H 0.721 0.003 2 1283 261 276 VAL CA C 60.442 0.110 1 1284 261 276 VAL CB C 33.795 0.027 1 1285 261 276 VAL CG1 C 20.847 0.037 2 1286 261 276 VAL CG2 C 20.314 0.026 2 1287 261 276 VAL N N 125.388 0.051 1 1288 262 277 GLN H H 8.568 0.002 1 1289 262 277 GLN C C 173.932 0.007 1 1290 262 277 GLN CB C 31.113 0.014 1 1291 262 277 GLN N N 125.002 0.030 1 1292 263 278 HIS H H 8.133 0.002 1 1293 263 278 HIS C C 175.302 0.008 1 1294 263 278 HIS CA C 57.877 0.028 1 1295 263 278 HIS CB C 35.672 0.026 1 1296 263 278 HIS N N 123.306 0.013 1 1297 264 279 GLU H H 8.391 0.001 1 1298 264 279 GLU C C 177.092 0.007 1 1299 264 279 GLU CA C 58.665 0.035 1 1300 264 279 GLU CB C 29.369 0.000 1 1301 264 279 GLU N N 127.445 0.022 1 1302 265 280 GLY H H 10.711 0.002 1 1303 265 280 GLY C C 173.437 0.012 1 1304 265 280 GLY CA C 44.990 0.020 1 1305 265 280 GLY N N 110.973 0.036 1 1306 266 281 LEU H H 8.119 0.002 1 1307 266 281 LEU HD1 H 1.147 0.002 1 1308 266 281 LEU C C 175.717 0.000 1 1309 266 281 LEU CA C 51.103 0.109 1 1310 266 281 LEU CB C 41.534 0.011 1 1311 266 281 LEU CD1 C 23.410 0.045 1 1312 266 281 LEU N N 122.358 0.012 1 1313 267 282 PRO C C 175.933 0.013 1 1314 267 282 PRO CA C 63.388 0.034 1 1315 267 282 PRO CB C 30.888 0.005 1 1316 268 283 LYS H H 8.013 0.003 1 1317 268 283 LYS CA C 54.037 0.000 1 1318 268 283 LYS CB C 32.043 0.000 1 1319 268 283 LYS N N 121.249 0.031 1 1320 269 284 PRO C C 176.901 0.044 1 1321 269 284 PRO CA C 63.123 0.075 1 1322 269 284 PRO CB C 31.650 0.016 1 1323 270 285 LEU H H 8.415 0.001 1 1324 270 285 LEU HD1 H 0.717 0.003 1 1325 270 285 LEU C C 176.837 0.009 1 1326 270 285 LEU CA C 53.635 0.076 1 1327 270 285 LEU CB C 44.654 0.072 1 1328 270 285 LEU CD1 C 25.409 0.027 1 1329 270 285 LEU N N 123.755 0.029 1 1330 271 286 THR H H 8.332 0.002 1 1331 271 286 THR C C 173.911 0.005 1 1332 271 286 THR CA C 61.043 0.082 1 1333 271 286 THR CB C 70.007 0.066 1 1334 271 286 THR N N 117.685 0.055 1 1335 272 287 LEU H H 9.515 0.003 1 1336 272 287 LEU HD1 H 0.903 0.001 2 1337 272 287 LEU HD2 H 0.867 0.001 2 1338 272 287 LEU C C 175.106 0.019 1 1339 272 287 LEU CA C 54.417 0.121 1 1340 272 287 LEU CB C 44.500 0.044 1 1341 272 287 LEU CD1 C 24.501 0.049 2 1342 272 287 LEU CD2 C 26.023 0.055 2 1343 272 287 LEU N N 127.394 0.027 1 1344 273 288 ARG H H 8.459 0.002 1 1345 273 288 ARG C C 175.396 0.006 1 1346 273 288 ARG CA C 54.251 0.020 1 1347 273 288 ARG CB C 33.677 0.012 1 1348 273 288 ARG N N 118.715 0.012 1 1349 274 289 TRP H H 9.792 0.002 1 1350 274 289 TRP C C 174.869 0.007 1 1351 274 289 TRP CA C 58.110 0.012 1 1352 274 289 TRP CB C 28.814 0.008 1 1353 274 289 TRP N N 123.855 0.009 1 1354 275 290 GLU H H 7.686 0.001 1 1355 275 290 GLU C C 172.790 0.000 1 1356 275 290 GLU CA C 52.523 0.000 1 1357 275 290 GLU CB C 30.310 0.000 1 1358 275 290 GLU N N 128.452 0.011 1 1359 276 291 PRO C C 176.365 0.004 1 1360 276 291 PRO CB C 31.125 0.000 1 1361 277 292 SER H H 7.772 0.001 1 1362 277 292 SER C C 178.935 0.000 1 1363 277 292 SER CA C 59.632 0.000 1 1364 277 292 SER CB C 64.561 0.000 1 1365 277 292 SER N N 121.927 0.006 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 HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_condition1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 09p.hc _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 13 28 SER H H 9.504 . 1 2 13 28 SER N N 122.276 . 1 3 22 37 PHE H H 9.228 . 1 4 22 37 PHE N N 130.787 . 1 5 35 50 ARG H H 8.332 . 1 6 35 50 ARG N N 114.121 . 1 7 37 52 ASP H H 7.975 . 1 8 37 52 ASP N N 129.391 . 1 9 38 53 SER H H 9.745 . 1 10 38 53 SER N N 122.813 . 1 11 111 126 ARG H H 7.263 . 1 12 111 126 ARG N N 116.034 . 1 13 120 135 GLY H H 9.37 . 1 14 120 135 GLY N N 102.32 . 1 15 126 141 LEU H H 9.17 . 1 16 126 141 LEU N N 125.886 . 1 17 130 145 LEU H H 8.697 . 1 18 130 145 LEU N N 117.112 . 1 19 135 150 ALA H H 9.179 . 1 20 135 150 ALA N N 134.035 . 1 21 142 157 ILE H H 7.75 . 1 22 142 157 ILE N N 123.939 . 1 23 231 246 VAL N N 116.359 . 1 stop_ save_