data_27078 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for the apo-form of the catalytic domain, the linker region, and the carbohydrate binding domain of the cellulose-active lytic polysaccharide monooxygenase ScLPMO10C ; _BMRB_accession_number 27078 _BMRB_flat_file_name bmr27078.str _Entry_type original _Submission_date 2017-04-19 _Accession_date 2017-04-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Courtade Gaston . . 2 Forsberg Zarah . . 3 Vaaje-Kolstad Gustav . . 4 Eijsink Vincent G.H. . 5 Aachmann Finn L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1323 "13C chemical shifts" 1573 "15N chemical shifts" 463 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-01 update BMRB 'update entry citation' 2017-09-15 original author 'original release' stop_ _Original_release_date 2017-04-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignments for the apo-form of the catalytic domain, the linker region, and the carbohydrate-binding domain of the cellulose-active lytic polysaccharide monooxygenase ScLPMO10C ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28822070 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Courtade Gaston . . 2 Forsberg Zarah . . 3 Vaaje-Kolstad Gustav . . 4 Eijsink Vincent G.H. . 5 Aachmann Finn L. . stop_ _Journal_abbreviation 'Biomol. NMR Assign' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 257 _Page_last 264 _Year 2017 _Details . loop_ _Keyword AA10 CBM2 LPMO cellulose linker stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ScLPMO10C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label N-ScLPMO10C $N-ScLPMO10C ScCBM2 $ScCBM2 ScLPMO10C $ScLPMO10C stop_ _System_molecular_weight 34600 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N-ScLPMO10C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N-ScLPMO10C _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'catalytic domain of AA10 family lytic polysaccharide monooxygenase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 200 _Mol_residue_sequence ; HGVAMMPGSRTYLCQLDAKT GTGALDPTNPACQAALDQSG ATALYNWFAVLDSNAGGRGA GYVPDGTLCSAGDRSPYDFS AYNAARSDWPRTHLTSGATI PVEYSNWAAHPGDFRVYLTK PGWSPTSELGWDDLELIQTV TNPPQQGSPGTDGGHYYWDL ALPSGRSGDALIFMQWVRSD SQENFFSCSDVVFDGGNGEV ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 GLY 3 VAL 4 ALA 5 MET 6 MET 7 PRO 8 GLY 9 SER 10 ARG 11 THR 12 TYR 13 LEU 14 CYS 15 GLN 16 LEU 17 ASP 18 ALA 19 LYS 20 THR 21 GLY 22 THR 23 GLY 24 ALA 25 LEU 26 ASP 27 PRO 28 THR 29 ASN 30 PRO 31 ALA 32 CYS 33 GLN 34 ALA 35 ALA 36 LEU 37 ASP 38 GLN 39 SER 40 GLY 41 ALA 42 THR 43 ALA 44 LEU 45 TYR 46 ASN 47 TRP 48 PHE 49 ALA 50 VAL 51 LEU 52 ASP 53 SER 54 ASN 55 ALA 56 GLY 57 GLY 58 ARG 59 GLY 60 ALA 61 GLY 62 TYR 63 VAL 64 PRO 65 ASP 66 GLY 67 THR 68 LEU 69 CYS 70 SER 71 ALA 72 GLY 73 ASP 74 ARG 75 SER 76 PRO 77 TYR 78 ASP 79 PHE 80 SER 81 ALA 82 TYR 83 ASN 84 ALA 85 ALA 86 ARG 87 SER 88 ASP 89 TRP 90 PRO 91 ARG 92 THR 93 HIS 94 LEU 95 THR 96 SER 97 GLY 98 ALA 99 THR 100 ILE 101 PRO 102 VAL 103 GLU 104 TYR 105 SER 106 ASN 107 TRP 108 ALA 109 ALA 110 HIS 111 PRO 112 GLY 113 ASP 114 PHE 115 ARG 116 VAL 117 TYR 118 LEU 119 THR 120 LYS 121 PRO 122 GLY 123 TRP 124 SER 125 PRO 126 THR 127 SER 128 GLU 129 LEU 130 GLY 131 TRP 132 ASP 133 ASP 134 LEU 135 GLU 136 LEU 137 ILE 138 GLN 139 THR 140 VAL 141 THR 142 ASN 143 PRO 144 PRO 145 GLN 146 GLN 147 GLY 148 SER 149 PRO 150 GLY 151 THR 152 ASP 153 GLY 154 GLY 155 HIS 156 TYR 157 TYR 158 TRP 159 ASP 160 LEU 161 ALA 162 LEU 163 PRO 164 SER 165 GLY 166 ARG 167 SER 168 GLY 169 ASP 170 ALA 171 LEU 172 ILE 173 PHE 174 MET 175 GLN 176 TRP 177 VAL 178 ARG 179 SER 180 ASP 181 SER 182 GLN 183 GLU 184 ASN 185 PHE 186 PHE 187 SER 188 CYS 189 SER 190 ASP 191 VAL 192 VAL 193 PHE 194 ASP 195 GLY 196 GLY 197 ASN 198 GLY 199 GLU 200 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4OY7 CelS2 . . . . . stop_ save_ save_ScCBM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ScCBM2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'family 2 carbohydrate binding module' stop_ _Details . _Residue_count 112 _Mol_residue_sequence ; MHTGSCMAVYSVENSWSGGF QGSVEVMNHGTEPLNGWAVQ WQPGGGTTLGGVWNGSLTSG SDGTVTVRNVDHNRVVPPDG SVTFGFTATSTGNDFPVDSI GCVAPAHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 THR 4 GLY 5 SER 6 CYS 7 MET 8 ALA 9 VAL 10 TYR 11 SER 12 VAL 13 GLU 14 ASN 15 SER 16 TRP 17 SER 18 GLY 19 GLY 20 PHE 21 GLN 22 GLY 23 SER 24 VAL 25 GLU 26 VAL 27 MET 28 ASN 29 HIS 30 GLY 31 THR 32 GLU 33 PRO 34 LEU 35 ASN 36 GLY 37 TRP 38 ALA 39 VAL 40 GLN 41 TRP 42 GLN 43 PRO 44 GLY 45 GLY 46 GLY 47 THR 48 THR 49 LEU 50 GLY 51 GLY 52 VAL 53 TRP 54 ASN 55 GLY 56 SER 57 LEU 58 THR 59 SER 60 GLY 61 SER 62 ASP 63 GLY 64 THR 65 VAL 66 THR 67 VAL 68 ARG 69 ASN 70 VAL 71 ASP 72 HIS 73 ASN 74 ARG 75 VAL 76 VAL 77 PRO 78 PRO 79 ASP 80 GLY 81 SER 82 VAL 83 THR 84 PHE 85 GLY 86 PHE 87 THR 88 ALA 89 THR 90 SER 91 THR 92 GLY 93 ASN 94 ASP 95 PHE 96 PRO 97 VAL 98 ASP 99 SER 100 ILE 101 GLY 102 CYS 103 VAL 104 ALA 105 PRO 106 ALA 107 HIS 108 HIS 109 HIS 110 HIS 111 HIS 112 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q9RJY2 CBM2 . . . . . stop_ save_ save_ScLPMO10C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ScLPMO10C _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'family AA10 lytic polysaccharide monooxygenase with a family 2 carbohydrate binding module' stop_ _Details . _Residue_count 330 _Mol_residue_sequence ; HGVAMMPGSRTYLCQLDAKT GTGALDPTNPACQAALDQSG ATALYNWFAVLDSNAGGRGA GYVPDGTLCSAGDRSPYDFS AYNAARSDWPRTHLTSGATI PVEYSNWAAHPGDFRVYLTK PGWSPTSELGWDDLELIQTV TNPPQQGSPGTDGGHYYWDL ALPSGRSGDALIFMQWVRSD SQENFFSCSDVVFDGGNGEV TGIRGSGSTPDPDPTPTPTD PTTPPTHTGSCMAVYSVENS WSGGFQGSVEVMNHGTEPLN GWAVQWQPGGGTTLGGVWNG SLTSGSDGTVTVRNVDHNRV VPPDGSVTFGFTATSTGNDF PVDSIGCVAP ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 GLY 3 VAL 4 ALA 5 MET 6 MET 7 PRO 8 GLY 9 SER 10 ARG 11 THR 12 TYR 13 LEU 14 CYS 15 GLN 16 LEU 17 ASP 18 ALA 19 LYS 20 THR 21 GLY 22 THR 23 GLY 24 ALA 25 LEU 26 ASP 27 PRO 28 THR 29 ASN 30 PRO 31 ALA 32 CYS 33 GLN 34 ALA 35 ALA 36 LEU 37 ASP 38 GLN 39 SER 40 GLY 41 ALA 42 THR 43 ALA 44 LEU 45 TYR 46 ASN 47 TRP 48 PHE 49 ALA 50 VAL 51 LEU 52 ASP 53 SER 54 ASN 55 ALA 56 GLY 57 GLY 58 ARG 59 GLY 60 ALA 61 GLY 62 TYR 63 VAL 64 PRO 65 ASP 66 GLY 67 THR 68 LEU 69 CYS 70 SER 71 ALA 72 GLY 73 ASP 74 ARG 75 SER 76 PRO 77 TYR 78 ASP 79 PHE 80 SER 81 ALA 82 TYR 83 ASN 84 ALA 85 ALA 86 ARG 87 SER 88 ASP 89 TRP 90 PRO 91 ARG 92 THR 93 HIS 94 LEU 95 THR 96 SER 97 GLY 98 ALA 99 THR 100 ILE 101 PRO 102 VAL 103 GLU 104 TYR 105 SER 106 ASN 107 TRP 108 ALA 109 ALA 110 HIS 111 PRO 112 GLY 113 ASP 114 PHE 115 ARG 116 VAL 117 TYR 118 LEU 119 THR 120 LYS 121 PRO 122 GLY 123 TRP 124 SER 125 PRO 126 THR 127 SER 128 GLU 129 LEU 130 GLY 131 TRP 132 ASP 133 ASP 134 LEU 135 GLU 136 LEU 137 ILE 138 GLN 139 THR 140 VAL 141 THR 142 ASN 143 PRO 144 PRO 145 GLN 146 GLN 147 GLY 148 SER 149 PRO 150 GLY 151 THR 152 ASP 153 GLY 154 GLY 155 HIS 156 TYR 157 TYR 158 TRP 159 ASP 160 LEU 161 ALA 162 LEU 163 PRO 164 SER 165 GLY 166 ARG 167 SER 168 GLY 169 ASP 170 ALA 171 LEU 172 ILE 173 PHE 174 MET 175 GLN 176 TRP 177 VAL 178 ARG 179 SER 180 ASP 181 SER 182 GLN 183 GLU 184 ASN 185 PHE 186 PHE 187 SER 188 CYS 189 SER 190 ASP 191 VAL 192 VAL 193 PHE 194 ASP 195 GLY 196 GLY 197 ASN 198 GLY 199 GLU 200 VAL 201 THR 202 GLY 203 ILE 204 ARG 205 GLY 206 SER 207 GLY 208 SER 209 THR 210 PRO 211 ASP 212 PRO 213 ASP 214 PRO 215 THR 216 PRO 217 THR 218 PRO 219 THR 220 ASP 221 PRO 222 THR 223 THR 224 PRO 225 PRO 226 THR 227 HIS 228 THR 229 GLY 230 SER 231 CYS 232 MET 233 ALA 234 VAL 235 TYR 236 SER 237 VAL 238 GLU 239 ASN 240 SER 241 TRP 242 SER 243 GLY 244 GLY 245 PHE 246 GLN 247 GLY 248 SER 249 VAL 250 GLU 251 VAL 252 MET 253 ASN 254 HIS 255 GLY 256 THR 257 GLU 258 PRO 259 LEU 260 ASN 261 GLY 262 TRP 263 ALA 264 VAL 265 GLN 266 TRP 267 GLN 268 PRO 269 GLY 270 GLY 271 GLY 272 THR 273 THR 274 LEU 275 GLY 276 GLY 277 VAL 278 TRP 279 ASN 280 GLY 281 SER 282 LEU 283 THR 284 SER 285 GLY 286 SER 287 ASP 288 GLY 289 THR 290 VAL 291 THR 292 VAL 293 ARG 294 ASN 295 VAL 296 ASP 297 HIS 298 ASN 299 ARG 300 VAL 301 VAL 302 PRO 303 PRO 304 ASP 305 GLY 306 SER 307 VAL 308 THR 309 PHE 310 GLY 311 PHE 312 THR 313 ALA 314 THR 315 SER 316 THR 317 GLY 318 ASN 319 ASP 320 PHE 321 PRO 322 VAL 323 ASP 324 SER 325 ILE 326 GLY 327 CYS 328 VAL 329 ALA 330 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q9RJY2 ScLPMO10C . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-ScLPMO10C 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor $ScCBM2 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor $ScLPMO10C 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $N-ScLPMO10C 'recombinant technology' . Escherichia coli 'HI-Control BL21(DE3)' pETite_SUMO_ScLPMO10C $ScCBM2 'recombinant technology' . Escherichia coli 'BL21 Star (DE3)' pNIC_ScCBM2 $ScLPMO10C 'recombinant technology' . Escherichia coli RV308 pJB_SP_Sc stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-CBM2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' $ScCBM2 0.5 mM '[U-98% 15N]' stop_ save_ save_15N-CelS2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' $N-ScLPMO10C 0.5 mM '[U-98% 15N]' stop_ save_ save_15N-ScLPMO10C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' $ScLPMO10C 0.2 mM '[U-98% 15N]' stop_ save_ save_13C15N-CBM2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' $ScCBM2 0.5 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_13C15N-CelS2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' $N-ScLPMO10C 0.5 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_13C15N-ScLPMO10C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' $ScLPMO10C 0.3 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_13C15N-CBM2_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' $ScCBM2 0.5 mM '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TopSpin _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5/1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_MddNMR _Saveframe_category software _Name MddNMR _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Orekhov, Jaravine, Mayzel and Kazimierczuk' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Ascend _Field_strength 800 _Details . save_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-CBM2 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N-CBM2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N-CBM2_D2O save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N-CBM2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N-CBM2 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C15N-CBM2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N-CBM2 save_ save_3D_HN(CO)CACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $13C15N-CBM2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N-CBM2 save_ save_2D_CACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACO' _Sample_label $13C15N-CBM2_D2O save_ save_2D_CON_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $13C15N-CBM2_D2O save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-CBM2 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N-CBM2_D2O save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C15N-CBM2_D2O save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-CelS2 save_ save_2D_1H-13C_HSQC_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N-CelS2 save_ save_3D_HNCA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N-CelS2 save_ save_3D_HN(CO)CA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C15N-CelS2 save_ save_3D_HNCO_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N-CelS2 save_ save_3D_HN(CA)CO_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C15N-CelS2 save_ save_3D_CBCANH_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $13C15N-CelS2 save_ save_3D_HBHA(CO)NH_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C15N-CelS2 save_ save_3D_HCCH-TOCSY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N-CelS2 save_ save_3D_1H-13C_NOESY_aliphatic_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N-CelS2 save_ save_3D_CBCA(CO)NH_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N-CelS2 save_ save_2D_1H-15N_HSQC_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-ScLPMO10C save_ save_3D_HNCO_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N-ScLPMO10C save_ save_3D_HN(CA)CO_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C15N-ScLPMO10C save_ save_3D_HNCA_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N-ScLPMO10C save_ save_3D_CBCA(CO)NH_30 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N-ScLPMO10C save_ save_3D_CBCANH_31 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $13C15N-ScLPMO10C save_ ####################### # Sample conditions # ####################### save_sample_conditions_CelS2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 35 . mM pH 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_CBM2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5.5 . pH pressure 1 . atm temperature 298 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_cels2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TopSpin $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D CBCANH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $15N-CelS2 $13C15N-CelS2 stop_ _Sample_conditions_label $sample_conditions_CelS2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name N-ScLPMO10C _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 1 1 HIS HA H 4.09 0.02 1 2 1 1 HIS HB2 H 2.08 0.02 1 3 1 1 HIS C C 176.8 0.3 1 4 1 1 HIS CA C 63.1 0.3 1 5 1 1 HIS CB C 32.7 0.3 1 6 2 2 GLY H H 8.46 0.02 1 7 2 2 GLY HA2 H 3.90 0.02 1 8 2 2 GLY C C 173.8 0.3 1 9 2 2 GLY CA C 45.1 0.3 1 10 2 2 GLY N N 113.2 0.3 1 11 3 3 VAL H H 8.18 0.02 1 12 3 3 VAL HA H 4.05 0.02 1 13 3 3 VAL HB H 2.03 0.02 1 14 3 3 VAL HG1 H 0.91 0.02 1 15 3 3 VAL C C 176.0 0.3 1 16 3 3 VAL CA C 62.3 0.3 1 17 3 3 VAL CB C 32.4 0.3 1 18 3 3 VAL CG1 C 20.7 0.3 1 19 3 3 VAL N N 120.7 0.3 1 20 4 4 ALA H H 8.16 0.02 1 21 4 4 ALA HA H 4.32 0.02 1 22 4 4 ALA HB H 1.32 0.02 1 23 4 4 ALA C C 177.7 0.3 1 24 4 4 ALA CA C 52.5 0.3 1 25 4 4 ALA CB C 19.1 0.3 1 26 4 4 ALA N N 128.0 0.3 1 27 5 5 MET H H 8.04 0.02 1 28 5 5 MET HA H 4.05 0.02 1 29 5 5 MET HB2 H 2.01 0.02 1 30 5 5 MET C C 176.2 0.3 1 31 5 5 MET CA C 62.3 0.3 1 32 5 5 MET CB C 32.6 0.3 1 33 5 5 MET N N 120.2 0.3 1 34 6 6 MET H H 8.46 0.02 1 35 6 6 MET C C 175.9 0.3 1 36 6 6 MET CA C 56.2 0.3 1 37 6 6 MET CB C 30.1 0.3 1 38 6 6 MET N N 125.7 0.3 1 39 7 7 PRO HA H 4.30 0.02 1 40 7 7 PRO HB2 H 2.23 0.02 2 41 7 7 PRO HB3 H 1.87 0.02 2 42 7 7 PRO HG2 H 2.10 0.02 1 43 7 7 PRO HD2 H 3.79 0.02 1 44 7 7 PRO C C 177.8 0.3 1 45 7 7 PRO CA C 61.9 0.3 1 46 7 7 PRO CB C 33.1 0.3 1 47 7 7 PRO CG C 27.3 0.3 1 48 7 7 PRO CD C 50.0 0.3 1 49 8 8 GLY H H 9.71 0.02 1 50 8 8 GLY HA2 H 3.31 0.02 2 51 8 8 GLY HA3 H 3.21 0.02 2 52 8 8 GLY C C 172.7 0.3 1 53 8 8 GLY CA C 47.2 0.3 1 54 8 8 GLY N N 117.1 0.3 1 55 9 9 SER H H 7.92 0.02 1 56 9 9 SER HA H 5.00 0.02 1 57 9 9 SER HB2 H 4.51 0.02 2 58 9 9 SER HB3 H 3.83 0.02 2 59 9 9 SER C C 175.4 0.3 1 60 9 9 SER CA C 57.8 0.3 1 61 9 9 SER CB C 65.1 0.3 1 62 9 9 SER N N 120.2 0.3 1 63 10 10 ARG H H 8.68 0.02 1 64 10 10 ARG HA H 4.15 0.02 1 65 10 10 ARG HB2 H 2.41 0.02 2 66 10 10 ARG HB3 H 2.31 0.02 2 67 10 10 ARG HG2 H 2.12 0.02 2 68 10 10 ARG HG3 H 1.83 0.02 2 69 10 10 ARG HD2 H 3.86 0.02 2 70 10 10 ARG HD3 H 3.80 0.02 2 71 10 10 ARG C C 179.1 0.3 1 72 10 10 ARG CA C 61.4 0.3 1 73 10 10 ARG CB C 32.5 0.3 1 74 10 10 ARG CG C 29.1 0.3 1 75 10 10 ARG CD C 45.1 0.3 1 76 10 10 ARG N N 121.3 0.3 1 77 11 11 THR H H 8.22 0.02 1 78 11 11 THR C C 174.5 0.3 1 79 11 11 THR CA C 64.8 0.3 1 80 11 11 THR N N 105.6 0.3 1 81 13 13 LEU HA H 4.63 0.02 1 82 13 13 LEU HB2 H 2.00 0.02 1 83 13 13 LEU C C 174.8 0.3 1 84 13 13 LEU CA C 57.5 0.3 1 85 13 13 LEU CB C 40.0 0.3 1 86 14 14 CYS H H 8.77 0.02 1 87 14 14 CYS HA H 5.06 0.02 1 88 14 14 CYS HB2 H 3.09 0.02 1 89 14 14 CYS C C 176.8 0.3 1 90 14 14 CYS CA C 55.3 0.3 1 91 14 14 CYS CB C 34.5 0.3 1 92 14 14 CYS N N 123.8 0.3 1 93 15 15 GLN H H 8.09 0.02 1 94 15 15 GLN HA H 4.03 0.02 1 95 15 15 GLN HB2 H 2.26 0.02 2 96 15 15 GLN HB3 H 1.81 0.02 2 97 15 15 GLN C C 177.4 0.3 1 98 15 15 GLN CA C 59.4 0.3 1 99 15 15 GLN CB C 24.4 0.3 1 100 15 15 GLN N N 123.2 0.3 1 101 16 16 LEU H H 7.11 0.02 1 102 16 16 LEU HA H 3.76 0.02 1 103 16 16 LEU HB2 H 1.44 0.02 2 104 16 16 LEU HB3 H 1.24 0.02 2 105 16 16 LEU HG H 0.96 0.02 1 106 16 16 LEU HD1 H 0.52 0.02 1 107 16 16 LEU HD2 H 0.47 0.02 1 108 16 16 LEU C C 180.0 0.3 1 109 16 16 LEU CA C 57.5 0.3 1 110 16 16 LEU CB C 42.0 0.3 1 111 16 16 LEU CG C 25.7 0.3 1 112 16 16 LEU CD1 C 25.0 0.3 1 113 16 16 LEU CD2 C 22.2 0.3 1 114 16 16 LEU N N 121.8 0.3 1 115 17 17 ASP H H 7.71 0.02 1 116 17 17 ASP HA H 4.25 0.02 1 117 17 17 ASP HB2 H 2.93 0.02 2 118 17 17 ASP HB3 H 2.75 0.02 2 119 17 17 ASP C C 176.7 0.3 1 120 17 17 ASP CA C 56.9 0.3 1 121 17 17 ASP CB C 43.4 0.3 1 122 17 17 ASP N N 120.2 0.3 1 123 18 18 ALA H H 7.77 0.02 1 124 18 18 ALA HA H 3.66 0.02 1 125 18 18 ALA HB H 1.32 0.02 1 126 18 18 ALA C C 177.2 0.3 1 127 18 18 ALA CA C 52.4 0.3 1 128 18 18 ALA CB C 21.0 0.3 1 129 18 18 ALA N N 115.7 0.3 1 130 19 19 LYS H H 7.37 0.02 1 131 19 19 LYS HA H 4.25 0.02 1 132 19 19 LYS HB2 H 1.94 0.02 2 133 19 19 LYS HB3 H 1.84 0.02 2 134 19 19 LYS HG2 H 1.48 0.02 2 135 19 19 LYS HG3 H 1.42 0.02 2 136 19 19 LYS HD2 H 1.67 0.02 2 137 19 19 LYS HD3 H 1.65 0.02 2 138 19 19 LYS HE2 H 2.93 0.02 1 139 19 19 LYS C C 177.1 0.3 1 140 19 19 LYS CA C 57.3 0.3 1 141 19 19 LYS CB C 31.1 0.3 1 142 19 19 LYS CG C 24.7 0.3 1 143 19 19 LYS CD C 29.3 0.3 1 144 19 19 LYS CE C 42.2 0.3 1 145 19 19 LYS N N 116.0 0.3 1 146 20 20 THR H H 7.99 0.02 1 147 20 20 THR HA H 4.39 0.02 1 148 20 20 THR HB H 3.65 0.02 1 149 20 20 THR HG2 H 1.20 0.02 1 150 20 20 THR C C 176.5 0.3 1 151 20 20 THR CA C 62.1 0.3 1 152 20 20 THR CB C 70.7 0.3 1 153 20 20 THR CG2 C 21.3 0.3 1 154 20 20 THR N N 115.2 0.3 1 155 21 21 GLY H H 8.74 0.02 1 156 21 21 GLY HA2 H 4.22 0.02 2 157 21 21 GLY HA3 H 4.07 0.02 2 158 21 21 GLY C C 175.0 0.3 1 159 21 21 GLY CA C 45.8 0.3 1 160 21 21 GLY N N 110.4 0.3 1 161 22 22 THR H H 7.95 0.02 1 162 22 22 THR HA H 4.57 0.02 1 163 22 22 THR HB H 3.89 0.02 1 164 22 22 THR HG2 H 1.20 0.02 1 165 22 22 THR C C 175.6 0.3 1 166 22 22 THR CA C 61.5 0.3 1 167 22 22 THR CB C 69.9 0.3 1 168 22 22 THR CG2 C 21.1 0.3 1 169 22 22 THR N N 110.6 0.3 1 170 23 23 GLY H H 8.12 0.02 1 171 23 23 GLY HA2 H 4.24 0.02 2 172 23 23 GLY HA3 H 3.83 0.02 2 173 23 23 GLY C C 173.5 0.3 1 174 23 23 GLY CA C 45.2 0.3 1 175 23 23 GLY N N 111.5 0.3 1 176 24 24 ALA H H 7.58 0.02 1 177 24 24 ALA HA H 4.37 0.02 1 178 24 24 ALA HB H 1.31 0.02 1 179 24 24 ALA C C 176.6 0.3 1 180 24 24 ALA CA C 51.3 0.3 1 181 24 24 ALA CB C 19.8 0.3 1 182 24 24 ALA N N 124.2 0.3 1 183 25 25 LEU H H 8.25 0.02 1 184 25 25 LEU HA H 4.55 0.02 1 185 25 25 LEU HB2 H 2.58 0.02 2 186 25 25 LEU HB3 H 2.53 0.02 2 187 25 25 LEU HG H 1.78 0.02 1 188 25 25 LEU HD1 H 0.71 0.02 1 189 25 25 LEU HD2 H 0.68 0.02 1 190 25 25 LEU C C 176.2 0.3 1 191 25 25 LEU CA C 54.1 0.3 1 192 25 25 LEU CB C 42.4 0.3 1 193 25 25 LEU CG C 29.8 0.3 1 194 25 25 LEU CD1 C 23.3 0.3 1 195 25 25 LEU CD2 C 26.3 0.3 1 196 25 25 LEU N N 121.0 0.3 1 197 26 26 ASP H H 8.97 0.02 1 198 26 26 ASP C C 171.4 0.3 1 199 26 26 ASP CA C 51.6 0.3 1 200 26 26 ASP CB C 41.0 0.3 1 201 26 26 ASP N N 122.1 0.3 1 202 27 27 PRO HA H 4.30 0.02 1 203 27 27 PRO HB2 H 2.01 0.02 2 204 27 27 PRO HB3 H 1.81 0.02 2 205 27 27 PRO HG2 H 2.35 0.02 1 206 27 27 PRO HD2 H 3.28 0.02 2 207 27 27 PRO HD3 H 3.15 0.02 2 208 27 27 PRO CA C 63.3 0.3 1 209 27 27 PRO CB C 32.5 0.3 1 210 27 27 PRO CG C 31.6 0.3 1 211 27 27 PRO CD C 49.9 0.3 1 212 28 28 THR H H 8.99 0.02 1 213 28 28 THR HA H 4.26 0.02 1 214 28 28 THR HB H 4.13 0.02 1 215 28 28 THR HG2 H 1.16 0.02 1 216 28 28 THR C C 175.0 0.3 1 217 28 28 THR CA C 62.7 0.3 1 218 28 28 THR CB C 70.3 0.3 1 219 28 28 THR CG2 C 21.3 0.3 1 220 28 28 THR N N 115.5 0.3 1 221 29 29 ASN H H 9.88 0.02 1 222 29 29 ASN C C 174.7 0.3 1 223 29 29 ASN CA C 52.0 0.3 1 224 29 29 ASN CB C 39.7 0.3 1 225 29 29 ASN N N 129.4 0.3 1 226 30 30 PRO HA H 4.17 0.02 1 227 30 30 PRO HB2 H 2.16 0.02 2 228 30 30 PRO HB3 H 1.70 0.02 2 229 30 30 PRO HG2 H 1.96 0.02 2 230 30 30 PRO HG3 H 1.91 0.02 2 231 30 30 PRO HD2 H 3.89 0.02 2 232 30 30 PRO HD3 H 3.65 0.02 2 233 30 30 PRO C C 179.0 0.3 1 234 30 30 PRO CA C 64.9 0.3 1 235 30 30 PRO CB C 31.7 0.3 1 236 30 30 PRO CG C 27.7 0.3 1 237 30 30 PRO CD C 50.9 0.3 1 238 31 31 ALA H H 7.15 0.02 1 239 31 31 ALA HA H 3.25 0.02 1 240 31 31 ALA HB H 0.08 0.02 1 241 31 31 ALA C C 180.3 0.3 1 242 31 31 ALA CA C 55.0 0.3 1 243 31 31 ALA CB C 16.2 0.3 1 244 31 31 ALA N N 124.1 0.3 1 245 32 32 CYS H H 8.61 0.02 1 246 32 32 CYS HA H 4.46 0.02 1 247 32 32 CYS HB2 H 3.21 0.02 2 248 32 32 CYS HB3 H 2.90 0.02 2 249 32 32 CYS C C 178.4 0.3 1 250 32 32 CYS CA C 55.7 0.3 1 251 32 32 CYS CB C 33.7 0.3 1 252 32 32 CYS N N 118.3 0.3 1 253 33 33 GLN H H 8.68 0.02 1 254 33 33 GLN HA H 3.68 0.02 1 255 33 33 GLN HB2 H 1.99 0.02 2 256 33 33 GLN HB3 H 1.93 0.02 2 257 33 33 GLN HG2 H 2.14 0.02 1 258 33 33 GLN C C 177.6 0.3 1 259 33 33 GLN CA C 59.5 0.3 1 260 33 33 GLN CB C 28.2 0.3 1 261 33 33 GLN CG C 33.3 0.3 1 262 33 33 GLN N N 122.1 0.3 1 263 34 34 ALA H H 7.65 0.02 1 264 34 34 ALA HA H 4.05 0.02 1 265 34 34 ALA HB H 1.24 0.02 1 266 34 34 ALA C C 180.0 0.3 1 267 34 34 ALA CA C 54.7 0.3 1 268 34 34 ALA CB C 17.6 0.3 1 269 34 34 ALA N N 122.5 0.3 1 270 35 35 ALA H H 8.08 0.02 1 271 35 35 ALA HA H 3.84 0.02 1 272 35 35 ALA HB H 0.97 0.02 1 273 35 35 ALA C C 178.2 0.3 1 274 35 35 ALA CA C 54.1 0.3 1 275 35 35 ALA CB C 17.9 0.3 1 276 35 35 ALA N N 120.2 0.3 1 277 36 36 LEU H H 8.25 0.02 1 278 36 36 LEU HA H 4.01 0.02 1 279 36 36 LEU HB2 H 2.09 0.02 2 280 36 36 LEU HB3 H 2.01 0.02 2 281 36 36 LEU HG H 0.72 0.02 1 282 36 36 LEU HD1 H 0.15 0.02 1 283 36 36 LEU HD2 H 0.09 0.02 1 284 36 36 LEU C C 178.9 0.3 1 285 36 36 LEU CA C 58.1 0.3 1 286 36 36 LEU CB C 41.0 0.3 1 287 36 36 LEU CG C 26.2 0.3 1 288 36 36 LEU CD1 C 22.7 0.3 1 289 36 36 LEU CD2 C 23.1 0.3 1 290 36 36 LEU N N 126.1 0.3 1 291 37 37 ASP H H 7.92 0.02 1 292 37 37 ASP HA H 4.25 0.02 1 293 37 37 ASP HB2 H 2.76 0.02 2 294 37 37 ASP HB3 H 2.63 0.02 2 295 37 37 ASP C C 177.5 0.3 1 296 37 37 ASP CA C 57.4 0.3 1 297 37 37 ASP CB C 40.6 0.3 1 298 37 37 ASP N N 120.8 0.3 1 299 38 38 GLN H H 7.99 0.02 1 300 38 38 GLN HA H 4.17 0.02 1 301 38 38 GLN HB2 H 2.11 0.02 2 302 38 38 GLN HB3 H 1.83 0.02 2 303 38 38 GLN HG2 H 2.42 0.02 2 304 38 38 GLN HG3 H 2.30 0.02 2 305 38 38 GLN C C 177.7 0.3 1 306 38 38 GLN CA C 58.3 0.3 1 307 38 38 GLN CB C 29.3 0.3 1 308 38 38 GLN CG C 33.1 0.3 1 309 38 38 GLN N N 116.3 0.3 1 310 39 39 SER H H 8.06 0.02 1 311 39 39 SER HA H 4.72 0.02 1 312 39 39 SER HB2 H 4.35 0.02 2 313 39 39 SER HB3 H 3.69 0.02 2 314 39 39 SER C C 175.1 0.3 1 315 39 39 SER CA C 61.5 0.3 1 316 39 39 SER CB C 65.4 0.3 1 317 39 39 SER N N 113.6 0.3 1 318 40 40 GLY H H 7.52 0.02 1 319 40 40 GLY HA2 H 4.51 0.02 2 320 40 40 GLY HA3 H 4.10 0.02 2 321 40 40 GLY C C 174.7 0.3 1 322 40 40 GLY CA C 45.1 0.3 1 323 40 40 GLY N N 109.4 0.3 1 324 41 41 ALA H H 8.61 0.02 1 325 41 41 ALA HA H 3.61 0.02 1 326 41 41 ALA HB H 1.32 0.02 1 327 41 41 ALA C C 178.7 0.3 1 328 41 41 ALA CA C 54.5 0.3 1 329 41 41 ALA CB C 19.2 0.3 1 330 41 41 ALA N N 121.4 0.3 1 331 42 42 THR H H 8.18 0.02 1 332 42 42 THR HA H 4.14 0.02 1 333 42 42 THR HB H 3.71 0.02 1 334 42 42 THR C C 174.1 0.3 1 335 42 42 THR CA C 67.2 0.3 1 336 42 42 THR CB C 67.9 0.3 1 337 42 42 THR N N 113.6 0.3 1 338 43 43 ALA H H 7.46 0.02 1 339 43 43 ALA HA H 3.28 0.02 1 340 43 43 ALA HB H 1.31 0.02 1 341 43 43 ALA C C 177.5 0.3 1 342 43 43 ALA CA C 54.5 0.3 1 343 43 43 ALA CB C 20.1 0.3 1 344 43 43 ALA N N 123.8 0.3 1 345 44 44 LEU H H 6.64 0.02 1 346 44 44 LEU HA H 4.10 0.02 1 347 44 44 LEU HB2 H 1.61 0.02 2 348 44 44 LEU HB3 H 1.13 0.02 2 349 44 44 LEU HG H 0.71 0.02 1 350 44 44 LEU HD1 H 0.88 0.02 1 351 44 44 LEU HD2 H 0.77 0.02 1 352 44 44 LEU C C 180.0 0.3 1 353 44 44 LEU CA C 56.5 0.3 1 354 44 44 LEU CB C 41.3 0.3 1 355 44 44 LEU CG C 26.2 0.3 1 356 44 44 LEU CD1 C 23.0 0.3 1 357 44 44 LEU CD2 C 22.8 0.3 1 358 44 44 LEU N N 112.5 0.3 1 359 45 45 TYR H H 7.60 0.02 1 360 45 45 TYR HA H 4.47 0.02 1 361 45 45 TYR HB2 H 3.11 0.02 2 362 45 45 TYR HB3 H 2.61 0.02 2 363 45 45 TYR C C 177.0 0.3 1 364 45 45 TYR CA C 59.4 0.3 1 365 45 45 TYR CB C 37.6 0.3 1 366 45 45 TYR N N 117.2 0.3 1 367 46 46 ASN H H 7.28 0.02 1 368 46 46 ASN HA H 3.90 0.02 1 369 46 46 ASN HB2 H 1.98 0.02 2 370 46 46 ASN C C 174.4 0.3 1 371 46 46 ASN CA C 51.0 0.3 1 372 46 46 ASN CB C 38.2 0.3 1 373 46 46 ASN N N 116.6 0.3 1 374 47 47 TRP H H 5.87 0.02 1 375 47 47 TRP C C 174.1 0.3 1 376 47 47 TRP CA C 58.7 0.3 1 377 47 47 TRP CB C 27.8 0.3 1 378 47 47 TRP N N 117.9 0.3 1 379 48 48 PHE HA H 3.83 0.02 1 380 48 48 PHE CA C 60.5 0.3 1 381 49 49 ALA H H 7.94 0.02 1 382 49 49 ALA HA H 4.14 0.02 1 383 49 49 ALA HB H 1.49 0.02 1 384 49 49 ALA C C 180.9 0.3 1 385 49 49 ALA CA C 54.7 0.3 1 386 49 49 ALA CB C 17.8 0.3 1 387 49 49 ALA N N 123.4 0.3 1 388 50 50 VAL H H 7.78 0.02 1 389 50 50 VAL CA C 57.5 0.3 1 390 50 50 VAL N N 121.6 0.3 1 391 53 53 SER HB2 H 3.92 0.02 2 392 53 53 SER HB3 H 3.71 0.02 2 393 53 53 SER C C 172.8 0.3 1 394 53 53 SER CA C 62.0 0.3 1 395 54 54 ASN H H 8.62 0.02 1 396 54 54 ASN HA H 4.90 0.02 1 397 54 54 ASN HB2 H 2.89 0.02 2 398 54 54 ASN HB3 H 2.46 0.02 2 399 54 54 ASN C C 175.7 0.3 1 400 54 54 ASN CA C 52.1 0.3 1 401 54 54 ASN CB C 41.2 0.3 1 402 54 54 ASN N N 115.7 0.3 1 403 55 55 ALA H H 7.03 0.02 1 404 55 55 ALA HA H 3.99 0.02 1 405 55 55 ALA HB H 1.90 0.02 1 406 55 55 ALA C C 181.3 0.3 1 407 55 55 ALA CA C 56.7 0.3 1 408 55 55 ALA CB C 19.3 0.3 1 409 55 55 ALA N N 125.5 0.3 1 410 56 56 GLY H H 10.42 0.02 1 411 56 56 GLY HA2 H 3.92 0.02 2 412 56 56 GLY HA3 H 3.69 0.02 2 413 56 56 GLY C C 175.6 0.3 1 414 56 56 GLY CA C 47.2 0.3 1 415 56 56 GLY N N 106.8 0.3 1 416 57 57 GLY H H 8.43 0.02 1 417 57 57 GLY HA2 H 4.26 0.02 2 418 57 57 GLY HA3 H 3.56 0.02 2 419 57 57 GLY C C 174.0 0.3 1 420 57 57 GLY CA C 45.0 0.3 1 421 57 57 GLY N N 106.2 0.3 1 422 58 58 ARG H H 7.30 0.02 1 423 58 58 ARG HA H 4.02 0.02 1 424 58 58 ARG HB2 H 1.47 0.02 2 425 58 58 ARG HB3 H 1.12 0.02 2 426 58 58 ARG HG2 H 0.79 0.02 2 427 58 58 ARG HG3 H 0.71 0.02 2 428 58 58 ARG C C 174.8 0.3 1 429 58 58 ARG CA C 56.6 0.3 1 430 58 58 ARG CB C 31.0 0.3 1 431 58 58 ARG CG C 22.2 0.3 1 432 58 58 ARG N N 121.6 0.3 1 433 59 59 GLY H H 8.16 0.02 1 434 59 59 GLY HA2 H 4.26 0.02 2 435 59 59 GLY HA3 H 2.97 0.02 2 436 59 59 GLY C C 172.9 0.3 1 437 59 59 GLY CA C 46.9 0.3 1 438 59 59 GLY N N 108.4 0.3 1 439 60 60 ALA H H 7.84 0.02 1 440 60 60 ALA HA H 2.49 0.02 1 441 60 60 ALA HB H 0.89 0.02 1 442 60 60 ALA C C 178.7 0.3 1 443 60 60 ALA CA C 53.4 0.3 1 444 60 60 ALA CB C 17.2 0.3 1 445 60 60 ALA N N 136.7 0.3 1 446 61 61 GLY H H 8.76 0.02 1 447 61 61 GLY HA2 H 3.81 0.02 2 448 61 61 GLY HA3 H 3.51 0.02 2 449 61 61 GLY C C 172.9 0.3 1 450 61 61 GLY CA C 45.3 0.3 1 451 61 61 GLY N N 115.7 0.3 1 452 62 62 TYR H H 7.90 0.02 1 453 62 62 TYR HA H 4.65 0.02 1 454 62 62 TYR HB2 H 3.05 0.02 2 455 62 62 TYR HB3 H 2.44 0.02 2 456 62 62 TYR C C 175.0 0.3 1 457 62 62 TYR CA C 58.6 0.3 1 458 62 62 TYR CB C 41.7 0.3 1 459 62 62 TYR N N 121.3 0.3 1 460 63 63 VAL H H 8.86 0.02 1 461 63 63 VAL C C 174.8 0.3 1 462 63 63 VAL CA C 60.2 0.3 1 463 63 63 VAL CB C 32.2 0.3 1 464 63 63 VAL N N 125.5 0.3 1 465 64 64 PRO HA H 4.27 0.02 1 466 64 64 PRO HB2 H 2.36 0.02 2 467 64 64 PRO HB3 H 2.09 0.02 2 468 64 64 PRO HG2 H 2.22 0.02 1 469 64 64 PRO HD2 H 3.29 0.02 2 470 64 64 PRO HD3 H 3.15 0.02 2 471 64 64 PRO C C 176.7 0.3 1 472 64 64 PRO CA C 63.6 0.3 1 473 64 64 PRO CB C 32.2 0.3 1 474 64 64 PRO CG C 29.2 0.3 1 475 64 64 PRO CD C 49.9 0.3 1 476 65 65 ASP H H 8.82 0.02 1 477 65 65 ASP HA H 4.34 0.02 1 478 65 65 ASP HB2 H 2.63 0.02 2 479 65 65 ASP HB3 H 2.62 0.02 2 480 65 65 ASP C C 176.4 0.3 1 481 65 65 ASP CA C 56.5 0.3 1 482 65 65 ASP CB C 40.1 0.3 1 483 65 65 ASP N N 125.8 0.3 1 484 66 66 GLY H H 8.41 0.02 1 485 66 66 GLY HA2 H 4.24 0.02 2 486 66 66 GLY HA3 H 3.96 0.02 2 487 66 66 GLY C C 175.0 0.3 1 488 66 66 GLY CA C 45.6 0.3 1 489 66 66 GLY N N 109.2 0.3 1 490 67 67 THR H H 7.57 0.02 1 491 67 67 THR HA H 4.78 0.02 1 492 67 67 THR HB H 3.93 0.02 1 493 67 67 THR HG2 H 0.87 0.02 1 494 67 67 THR C C 175.8 0.3 1 495 67 67 THR CA C 60.6 0.3 1 496 67 67 THR CB C 69.0 0.3 1 497 67 67 THR CG2 C 21.4 0.3 1 498 67 67 THR N N 107.5 0.3 1 499 68 68 LEU H H 8.23 0.02 1 500 68 68 LEU HA H 3.43 0.02 1 501 68 68 LEU HB2 H 1.02 0.02 2 502 68 68 LEU HB3 H 0.92 0.02 2 503 68 68 LEU HG H 0.52 0.02 1 504 68 68 LEU HD1 H 0.27 0.02 1 505 68 68 LEU HD2 H -1.74 0.02 1 506 68 68 LEU C C 178.5 0.3 1 507 68 68 LEU CA C 61.9 0.3 1 508 68 68 LEU CB C 39.9 0.3 1 509 68 68 LEU CG C 32.6 0.3 1 510 68 68 LEU CD1 C 23.8 0.3 1 511 68 68 LEU CD2 C 24.2 0.3 1 512 68 68 LEU N N 128.5 0.3 1 513 69 69 CYS H H 7.13 0.02 1 514 69 69 CYS HA H 4.45 0.02 1 515 69 69 CYS HB2 H 3.58 0.02 2 516 69 69 CYS HB3 H 3.40 0.02 2 517 69 69 CYS C C 174.7 0.3 1 518 69 69 CYS CA C 53.5 0.3 1 519 69 69 CYS CB C 42.2 0.3 1 520 69 69 CYS N N 109.3 0.3 1 521 70 70 SER H H 7.64 0.02 1 522 70 70 SER HA H 4.70 0.02 1 523 70 70 SER HB2 H 4.26 0.02 2 524 70 70 SER HB3 H 3.77 0.02 2 525 70 70 SER C C 176.0 0.3 1 526 70 70 SER CA C 55.5 0.3 1 527 70 70 SER CB C 63.5 0.3 1 528 70 70 SER N N 111.2 0.3 1 529 71 71 ALA H H 7.84 0.02 1 530 71 71 ALA HA H 4.67 0.02 1 531 71 71 ALA HB H 1.25 0.02 1 532 71 71 ALA C C 179.1 0.3 1 533 71 71 ALA CA C 52.7 0.3 1 534 71 71 ALA CB C 18.1 0.3 1 535 71 71 ALA N N 123.1 0.3 1 536 72 72 GLY H H 8.83 0.02 1 537 72 72 GLY HA2 H 4.47 0.02 2 538 72 72 GLY HA3 H 3.39 0.02 2 539 72 72 GLY C C 173.8 0.3 1 540 72 72 GLY CA C 46.1 0.3 1 541 72 72 GLY N N 109.3 0.3 1 542 73 73 ASP H H 7.67 0.02 1 543 73 73 ASP HA H 4.74 0.02 1 544 73 73 ASP HB2 H 3.06 0.02 2 545 73 73 ASP HB3 H 2.90 0.02 2 546 73 73 ASP C C 176.4 0.3 1 547 73 73 ASP CA C 56.1 0.3 1 548 73 73 ASP CB C 38.6 0.3 1 549 73 73 ASP N N 111.8 0.3 1 550 74 74 ARG H H 6.93 0.02 1 551 74 74 ARG HA H 4.55 0.02 1 552 74 74 ARG C C 176.1 0.3 1 553 74 74 ARG CA C 56.4 0.3 1 554 74 74 ARG CB C 30.1 0.3 1 555 74 74 ARG N N 114.9 0.3 1 556 75 75 SER H H 8.53 0.02 1 557 75 75 SER CA C 59.5 0.3 1 558 75 75 SER CB C 64.4 0.3 1 559 75 75 SER N N 121.8 0.3 1 560 76 76 PRO HA H 4.33 0.02 1 561 76 76 PRO HB2 H 2.12 0.02 2 562 76 76 PRO HB3 H 1.90 0.02 2 563 76 76 PRO C C 175.4 0.3 1 564 76 76 PRO CA C 63.6 0.3 1 565 76 76 PRO CB C 31.2 0.3 1 566 77 77 TYR H H 8.38 0.02 1 567 77 77 TYR HA H 4.70 0.02 1 568 77 77 TYR HB2 H 2.38 0.02 2 569 77 77 TYR HB3 H 2.13 0.02 2 570 77 77 TYR C C 173.2 0.3 1 571 77 77 TYR CA C 54.5 0.3 1 572 77 77 TYR CB C 39.9 0.3 1 573 77 77 TYR N N 117.4 0.3 1 574 78 78 ASP H H 8.44 0.02 1 575 78 78 ASP HA H 4.70 0.02 1 576 78 78 ASP HB2 H 3.20 0.02 2 577 78 78 ASP HB3 H 2.65 0.02 2 578 78 78 ASP C C 175.6 0.3 1 579 78 78 ASP CA C 53.5 0.3 1 580 78 78 ASP N N 119.2 0.3 1 581 79 79 PHE H H 8.92 0.02 1 582 79 79 PHE HA H 5.15 0.02 1 583 79 79 PHE HB2 H 3.73 0.02 1 584 79 79 PHE C C 177.4 0.3 1 585 79 79 PHE CA C 57.4 0.3 1 586 79 79 PHE CB C 40.8 0.3 1 587 79 79 PHE N N 123.3 0.3 1 588 80 80 SER H H 8.99 0.02 1 589 80 80 SER HA H 4.20 0.02 1 590 80 80 SER HB2 H 4.05 0.02 1 591 80 80 SER C C 175.0 0.3 1 592 80 80 SER CA C 59.1 0.3 1 593 80 80 SER CB C 62.6 0.3 1 594 80 80 SER N N 121.6 0.3 1 595 81 81 ALA H H 7.99 0.02 1 596 81 81 ALA HA H 4.12 0.02 1 597 81 81 ALA HB H 1.23 0.02 1 598 81 81 ALA C C 179.0 0.3 1 599 81 81 ALA CA C 54.1 0.3 1 600 81 81 ALA CB C 19.9 0.3 1 601 81 81 ALA N N 122.8 0.3 1 602 82 82 TYR H H 8.33 0.02 1 603 82 82 TYR HA H 4.56 0.02 1 604 82 82 TYR HB2 H 3.03 0.02 2 605 82 82 TYR HB3 H 2.87 0.02 2 606 82 82 TYR C C 174.1 0.3 1 607 82 82 TYR CA C 59.3 0.3 1 608 82 82 TYR CB C 34.4 0.3 1 609 82 82 TYR N N 114.8 0.3 1 610 83 83 ASN H H 7.48 0.02 1 611 83 83 ASN HA H 4.46 0.02 1 612 83 83 ASN HB2 H 3.06 0.02 2 613 83 83 ASN HB3 H 2.67 0.02 2 614 83 83 ASN C C 176.1 0.3 1 615 83 83 ASN CA C 53.3 0.3 1 616 83 83 ASN CB C 41.1 0.3 1 617 83 83 ASN N N 114.3 0.3 1 618 84 84 ALA H H 7.43 0.02 1 619 84 84 ALA HA H 4.05 0.02 1 620 84 84 ALA HB H 1.56 0.02 1 621 84 84 ALA C C 177.5 0.3 1 622 84 84 ALA CA C 54.9 0.3 1 623 84 84 ALA CB C 19.2 0.3 1 624 84 84 ALA N N 123.5 0.3 1 625 85 85 ALA H H 8.73 0.02 1 626 85 85 ALA HA H 4.84 0.02 1 627 85 85 ALA HB H 1.08 0.02 1 628 85 85 ALA C C 175.4 0.3 1 629 85 85 ALA CA C 51.6 0.3 1 630 85 85 ALA CB C 16.2 0.3 1 631 85 85 ALA N N 130.6 0.3 1 632 86 86 ARG H H 7.56 0.02 1 633 86 86 ARG HA H 4.67 0.02 1 634 86 86 ARG HB2 H 1.56 0.02 2 635 86 86 ARG HB3 H 1.37 0.02 2 636 86 86 ARG HD2 H 3.60 0.02 2 637 86 86 ARG HD3 H 3.45 0.02 2 638 86 86 ARG C C 175.9 0.3 1 639 86 86 ARG CA C 53.5 0.3 1 640 86 86 ARG CB C 34.6 0.3 1 641 86 86 ARG N N 120.8 0.3 1 642 87 87 SER H H 9.03 0.02 1 643 87 87 SER HA H 3.58 0.02 1 644 87 87 SER HB2 H 4.29 0.02 2 645 87 87 SER HB3 H 4.09 0.02 2 646 87 87 SER C C 173.7 0.3 1 647 87 87 SER CA C 58.2 0.3 1 648 87 87 SER CB C 63.6 0.3 1 649 87 87 SER N N 115.1 0.3 1 650 88 88 ASP H H 8.21 0.02 1 651 88 88 ASP HA H 4.61 0.02 1 652 88 88 ASP HB2 H 2.95 0.02 2 653 88 88 ASP HB3 H 2.35 0.02 2 654 88 88 ASP C C 176.2 0.3 1 655 88 88 ASP CA C 52.7 0.3 1 656 88 88 ASP CB C 39.5 0.3 1 657 88 88 ASP N N 118.2 0.3 1 658 89 89 TRP H H 6.73 0.02 1 659 89 89 TRP C C 174.3 0.3 1 660 89 89 TRP CA C 57.2 0.3 1 661 89 89 TRP CB C 28.5 0.3 1 662 89 89 TRP N N 118.9 0.3 1 663 90 90 PRO HA H 4.41 0.02 1 664 90 90 PRO HB2 H 2.38 0.02 2 665 90 90 PRO HB3 H 1.90 0.02 2 666 90 90 PRO HG2 H 2.24 0.02 2 667 90 90 PRO HG3 H 1.78 0.02 2 668 90 90 PRO HD2 H 3.94 0.02 1 669 90 90 PRO C C 174.5 0.3 1 670 90 90 PRO CA C 63.7 0.3 1 671 90 90 PRO CB C 31.9 0.3 1 672 90 90 PRO CG C 27.7 0.3 1 673 90 90 PRO CD C 50.7 0.3 1 674 91 91 ARG H H 8.28 0.02 1 675 91 91 ARG HA H 4.99 0.02 1 676 91 91 ARG HB2 H 1.36 0.02 2 677 91 91 ARG HB3 H 1.05 0.02 2 678 91 91 ARG HG2 H 0.90 0.02 1 679 91 91 ARG HD2 H 3.07 0.02 1 680 91 91 ARG C C 174.9 0.3 1 681 91 91 ARG CA C 53.2 0.3 1 682 91 91 ARG CB C 33.7 0.3 1 683 91 91 ARG CG C 26.7 0.3 1 684 91 91 ARG CD C 44.0 0.3 1 685 91 91 ARG N N 116.3 0.3 1 686 92 92 THR H H 7.45 0.02 1 687 92 92 THR HA H 4.47 0.02 1 688 92 92 THR HB H 3.65 0.02 1 689 92 92 THR HG2 H 1.21 0.02 1 690 92 92 THR C C 174.0 0.3 1 691 92 92 THR CA C 62.1 0.3 1 692 92 92 THR CB C 69.6 0.3 1 693 92 92 THR CG2 C 21.4 0.3 1 694 92 92 THR N N 117.9 0.3 1 695 93 93 HIS H H 9.24 0.02 1 696 93 93 HIS HA H 4.71 0.02 1 697 93 93 HIS HB2 H 3.47 0.02 2 698 93 93 HIS HB3 H 3.07 0.02 2 699 93 93 HIS C C 173.4 0.3 1 700 93 93 HIS CA C 55.4 0.3 1 701 93 93 HIS CB C 27.8 0.3 1 702 93 93 HIS N N 128.2 0.3 1 703 94 94 LEU H H 8.96 0.02 1 704 94 94 LEU HA H 4.74 0.02 1 705 94 94 LEU HB2 H 1.25 0.02 2 706 94 94 LEU HB3 H 1.08 0.02 2 707 94 94 LEU HG H 0.78 0.02 1 708 94 94 LEU HD1 H 0.39 0.02 1 709 94 94 LEU HD2 H -0.25 0.02 1 710 94 94 LEU C C 175.8 0.3 1 711 94 94 LEU CA C 52.9 0.3 1 712 94 94 LEU CB C 46.3 0.3 1 713 94 94 LEU CG C 23.6 0.3 1 714 94 94 LEU CD1 C 25.4 0.3 1 715 94 94 LEU CD2 C 26.1 0.3 1 716 94 94 LEU N N 123.6 0.3 1 717 95 95 THR H H 8.43 0.02 1 718 95 95 THR HA H 4.56 0.02 1 719 95 95 THR HB H 3.90 0.02 1 720 95 95 THR HG2 H 0.92 0.02 1 721 95 95 THR C C 174.0 0.3 1 722 95 95 THR CA C 61.7 0.3 1 723 95 95 THR CB C 69.4 0.3 1 724 95 95 THR CG2 C 20.7 0.3 1 725 95 95 THR N N 118.9 0.3 1 726 96 96 SER H H 9.19 0.02 1 727 96 96 SER HA H 3.86 0.02 1 728 96 96 SER HB2 H 3.75 0.02 1 729 96 96 SER C C 175.8 0.3 1 730 96 96 SER CA C 60.0 0.3 1 731 96 96 SER CB C 62.9 0.3 1 732 96 96 SER N N 121.8 0.3 1 733 97 97 GLY H H 6.86 0.02 1 734 97 97 GLY HA2 H 4.21 0.02 2 735 97 97 GLY HA3 H 3.68 0.02 2 736 97 97 GLY C C 173.1 0.3 1 737 97 97 GLY CA C 45.5 0.3 1 738 97 97 GLY N N 116.4 0.3 1 739 98 98 ALA H H 7.53 0.02 1 740 98 98 ALA HA H 4.52 0.02 1 741 98 98 ALA HB H 1.41 0.02 1 742 98 98 ALA C C 176.4 0.3 1 743 98 98 ALA CA C 51.4 0.3 1 744 98 98 ALA CB C 20.5 0.3 1 745 98 98 ALA N N 123.3 0.3 1 746 99 99 THR H H 8.46 0.02 1 747 99 99 THR HA H 5.23 0.02 1 748 99 99 THR HB H 3.93 0.02 1 749 99 99 THR HG2 H 0.93 0.02 1 750 99 99 THR C C 175.2 0.3 1 751 99 99 THR CA C 61.9 0.3 1 752 99 99 THR CB C 68.7 0.3 1 753 99 99 THR CG2 C 21.2 0.3 1 754 99 99 THR N N 117.2 0.3 1 755 100 100 ILE H H 9.15 0.02 1 756 100 100 ILE C C 172.3 0.3 1 757 100 100 ILE CA C 57.0 0.3 1 758 100 100 ILE CB C 39.9 0.3 1 759 100 100 ILE N N 124.2 0.3 1 760 101 101 PRO HA H 4.95 0.02 1 761 101 101 PRO HB2 H 2.12 0.02 2 762 101 101 PRO HB3 H 1.93 0.02 2 763 101 101 PRO HD2 H 3.75 0.02 2 764 101 101 PRO HD3 H 3.46 0.02 2 765 101 101 PRO C C 175.1 0.3 1 766 101 101 PRO CA C 61.2 0.3 1 767 101 101 PRO CB C 29.4 0.3 1 768 101 101 PRO CD C 50.2 0.3 1 769 102 102 VAL H H 8.52 0.02 1 770 102 102 VAL HA H 3.80 0.02 1 771 102 102 VAL HB H 0.45 0.02 1 772 102 102 VAL HG1 H -0.19 0.02 1 773 102 102 VAL C C 176.4 0.3 1 774 102 102 VAL CA C 61.7 0.3 1 775 102 102 VAL CB C 31.6 0.3 1 776 102 102 VAL CG1 C 20.8 0.3 1 777 102 102 VAL N N 126.4 0.3 1 778 103 103 GLU H H 8.41 0.02 1 779 103 103 GLU HA H 5.14 0.02 1 780 103 103 GLU HB2 H 1.30 0.02 2 781 103 103 GLU HB3 H 1.17 0.02 2 782 103 103 GLU HG2 H 2.06 0.02 2 783 103 103 GLU HG3 H 1.63 0.02 2 784 103 103 GLU C C 175.5 0.3 1 785 103 103 GLU CA C 53.1 0.3 1 786 103 103 GLU CB C 32.7 0.3 1 787 103 103 GLU CG C 33.8 0.3 1 788 103 103 GLU N N 119.8 0.3 1 789 104 104 TYR H H 8.72 0.02 1 790 104 104 TYR HA H 4.24 0.02 1 791 104 104 TYR HB2 H 2.74 0.02 2 792 104 104 TYR HB3 H 2.65 0.02 2 793 104 104 TYR C C 171.3 0.3 1 794 104 104 TYR CA C 56.9 0.3 1 795 104 104 TYR CB C 43.1 0.3 1 796 104 104 TYR N N 128.7 0.3 1 797 105 105 SER H H 7.49 0.02 1 798 105 105 SER C C 177.4 0.3 1 799 105 105 SER CA C 61.4 0.3 1 800 105 105 SER CB C 64.7 0.3 1 801 105 105 SER N N 123.2 0.3 1 802 107 107 TRP HA H 4.27 0.02 1 803 107 107 TRP HB2 H 2.60 0.02 1 804 107 107 TRP HB3 H 2.28 0.02 1 805 107 107 TRP C C 175.9 0.3 1 806 107 107 TRP CA C 56.3 0.3 1 807 108 108 ALA H H 8.35 0.02 1 808 108 108 ALA HA H 4.28 0.02 1 809 108 108 ALA HB H 1.35 0.02 1 810 108 108 ALA C C 177.3 0.3 1 811 108 108 ALA CA C 52.3 0.3 1 812 108 108 ALA CB C 19.2 0.3 1 813 108 108 ALA N N 126.6 0.3 1 814 109 109 ALA H H 8.28 0.02 1 815 109 109 ALA HA H 4.28 0.02 1 816 109 109 ALA HB H 1.36 0.02 1 817 109 109 ALA C C 177.8 0.3 1 818 109 109 ALA CA C 52.5 0.3 1 819 109 109 ALA CB C 18.9 0.3 1 820 109 109 ALA N N 124.5 0.3 1 821 110 110 HIS H H 8.34 0.02 1 822 110 110 HIS C C 176.3 0.3 1 823 110 110 HIS CA C 56.3 0.3 1 824 110 110 HIS CB C 30.1 0.3 1 825 110 110 HIS N N 120.8 0.3 1 826 111 111 PRO HA H 4.84 0.02 1 827 111 111 PRO HB2 H 2.02 0.02 1 828 111 111 PRO C C 176.3 0.3 1 829 111 111 PRO CA C 62.2 0.3 1 830 111 111 PRO CB C 31.4 0.3 1 831 112 112 GLY H H 8.68 0.02 1 832 112 112 GLY HA2 H 4.48 0.02 2 833 112 112 GLY HA3 H 3.39 0.02 2 834 112 112 GLY C C 170.9 0.3 1 835 112 112 GLY CA C 45.5 0.3 1 836 112 112 GLY N N 108.1 0.3 1 837 113 113 ASP H H 7.88 0.02 1 838 113 113 ASP HA H 5.41 0.02 1 839 113 113 ASP HB2 H 2.18 0.02 1 840 113 113 ASP C C 174.8 0.3 1 841 113 113 ASP CA C 51.7 0.3 1 842 113 113 ASP CB C 43.9 0.3 1 843 113 113 ASP N N 117.6 0.3 1 844 114 114 PHE H H 9.18 0.02 1 845 114 114 PHE C C 179.3 0.3 1 846 114 114 PHE CA C 57.4 0.3 1 847 114 114 PHE CB C 40.1 0.3 1 848 114 114 PHE N N 120.0 0.3 1 849 115 115 ARG HA H 4.68 0.02 1 850 115 115 ARG HB2 H 2.08 0.02 2 851 115 115 ARG HB3 H 1.74 0.02 2 852 115 115 ARG C C 174.6 0.3 1 853 115 115 ARG CA C 55.5 0.3 1 854 115 115 ARG CB C 32.7 0.3 1 855 116 116 VAL H H 9.09 0.02 1 856 116 116 VAL HA H 4.53 0.02 1 857 116 116 VAL HB H 2.32 0.02 1 858 116 116 VAL HG1 H 1.17 0.02 1 859 116 116 VAL HG2 H 1.02 0.02 1 860 116 116 VAL C C 173.7 0.3 1 861 116 116 VAL CA C 62.8 0.3 1 862 116 116 VAL CB C 32.4 0.3 1 863 116 116 VAL CG1 C 19.9 0.3 1 864 116 116 VAL CG2 C 21.9 0.3 1 865 116 116 VAL N N 124.4 0.3 1 866 117 117 TYR H H 10.15 0.02 1 867 117 117 TYR HA H 5.81 0.02 1 868 117 117 TYR HB2 H 3.46 0.02 2 869 117 117 TYR HB3 H 2.94 0.02 2 870 117 117 TYR C C 174.5 0.3 1 871 117 117 TYR CA C 55.5 0.3 1 872 117 117 TYR CB C 43.5 0.3 1 873 117 117 TYR N N 126.7 0.3 1 874 118 118 LEU H H 9.11 0.02 1 875 118 118 LEU HA H 5.48 0.02 1 876 118 118 LEU HB2 H 1.90 0.02 2 877 118 118 LEU HB3 H 1.33 0.02 2 878 118 118 LEU HG H 2.31 0.02 1 879 118 118 LEU HD1 H 1.05 0.02 1 880 118 118 LEU HD2 H 0.96 0.02 1 881 118 118 LEU C C 177.4 0.3 1 882 118 118 LEU CA C 52.7 0.3 1 883 118 118 LEU CB C 47.7 0.3 1 884 118 118 LEU CG C 26.7 0.3 1 885 118 118 LEU CD1 C 23.5 0.3 1 886 118 118 LEU CD2 C 27.5 0.3 1 887 118 118 LEU N N 123.2 0.3 1 888 119 119 THR H H 8.46 0.02 1 889 119 119 THR HA H 4.78 0.02 1 890 119 119 THR HB H 4.02 0.02 1 891 119 119 THR HG2 H 0.09 0.02 1 892 119 119 THR C C 175.6 0.3 1 893 119 119 THR CA C 61.8 0.3 1 894 119 119 THR CB C 69.9 0.3 1 895 119 119 THR CG2 C 22.7 0.3 1 896 119 119 THR N N 120.9 0.3 1 897 120 120 LYS H H 8.42 0.02 1 898 120 120 LYS C C 175.4 0.3 1 899 120 120 LYS CA C 55.5 0.3 1 900 120 120 LYS CB C 32.0 0.3 1 901 120 120 LYS N N 123.4 0.3 1 902 121 121 PRO HA H 4.43 0.02 1 903 121 121 PRO HB2 H 2.38 0.02 2 904 121 121 PRO HB3 H 1.98 0.02 2 905 121 121 PRO HG2 H 2.24 0.02 2 906 121 121 PRO HG3 H 1.79 0.02 2 907 121 121 PRO HD2 H 3.88 0.02 2 908 121 121 PRO HD3 H 3.80 0.02 2 909 121 121 PRO C C 177.5 0.3 1 910 121 121 PRO CA C 64.7 0.3 1 911 121 121 PRO CB C 31.4 0.3 1 912 121 121 PRO CG C 27.5 0.3 1 913 121 121 PRO CD C 50.7 0.3 1 914 122 122 GLY H H 9.14 0.02 1 915 122 122 GLY HA2 H 4.28 0.02 2 916 122 122 GLY HA3 H 3.76 0.02 2 917 122 122 GLY C C 174.2 0.3 1 918 122 122 GLY CA C 45.2 0.3 1 919 122 122 GLY N N 112.2 0.3 1 920 123 123 TRP H H 7.77 0.02 1 921 123 123 TRP HA H 4.49 0.02 1 922 123 123 TRP HB2 H 3.52 0.02 2 923 123 123 TRP HB3 H 3.32 0.02 2 924 123 123 TRP C C 175.6 0.3 1 925 123 123 TRP CA C 59.5 0.3 1 926 123 123 TRP CB C 28.9 0.3 1 927 123 123 TRP N N 123.4 0.3 1 928 124 124 SER H H 7.12 0.02 1 929 124 124 SER C C 171.6 0.3 1 930 124 124 SER CA C 53.9 0.3 1 931 124 124 SER CB C 64.8 0.3 1 932 124 124 SER N N 123.1 0.3 1 933 125 125 PRO HA H 3.94 0.02 1 934 125 125 PRO HB2 H 2.34 0.02 2 935 125 125 PRO HB3 H 2.05 0.02 2 936 125 125 PRO HG2 H 2.24 0.02 2 937 125 125 PRO HG3 H 1.63 0.02 2 938 125 125 PRO HD2 H 3.12 0.02 1 939 125 125 PRO C C 176.0 0.3 1 940 125 125 PRO CA C 63.8 0.3 1 941 125 125 PRO CB C 31.1 0.3 1 942 125 125 PRO CG C 27.1 0.3 1 943 125 125 PRO CD C 51.0 0.3 1 944 126 126 THR H H 6.69 0.02 1 945 126 126 THR HA H 4.15 0.02 1 946 126 126 THR HB H 3.70 0.02 1 947 126 126 THR HG2 H 1.02 0.02 1 948 126 126 THR C C 174.9 0.3 1 949 126 126 THR CA C 61.6 0.3 1 950 126 126 THR CB C 67.5 0.3 1 951 126 126 THR CG2 C 21.5 0.3 1 952 126 126 THR N N 105.4 0.3 1 953 127 127 SER H H 7.87 0.02 1 954 127 127 SER HA H 4.54 0.02 1 955 127 127 SER HB2 H 3.87 0.02 2 956 127 127 SER HB3 H 3.60 0.02 2 957 127 127 SER C C 172.3 0.3 1 958 127 127 SER CA C 57.1 0.3 1 959 127 127 SER CB C 64.3 0.3 1 960 127 127 SER N N 121.1 0.3 1 961 128 128 GLU H H 8.49 0.02 1 962 128 128 GLU HA H 4.10 0.02 1 963 128 128 GLU HB2 H 2.01 0.02 2 964 128 128 GLU HB3 H 1.93 0.02 2 965 128 128 GLU HG2 H 2.30 0.02 2 966 128 128 GLU HG3 H 2.20 0.02 2 967 128 128 GLU C C 175.8 0.3 1 968 128 128 GLU CA C 56.9 0.3 1 969 128 128 GLU CB C 29.9 0.3 1 970 128 128 GLU CG C 35.5 0.3 1 971 128 128 GLU N N 121.7 0.3 1 972 129 129 LEU H H 8.83 0.02 1 973 129 129 LEU HA H 4.62 0.02 1 974 129 129 LEU HB2 H 1.89 0.02 2 975 129 129 LEU HB3 H 1.41 0.02 2 976 129 129 LEU HG H 0.56 0.02 1 977 129 129 LEU HD1 H 0.27 0.02 1 978 129 129 LEU HD2 H 0.15 0.02 1 979 129 129 LEU C C 174.1 0.3 1 980 129 129 LEU CA C 54.2 0.3 1 981 129 129 LEU CB C 42.1 0.3 1 982 129 129 LEU CG C 27.4 0.3 1 983 129 129 LEU CD1 C 18.1 0.3 1 984 129 129 LEU CD2 C 18.2 0.3 1 985 129 129 LEU N N 128.0 0.3 1 986 130 130 GLY H H 9.25 0.02 1 987 130 130 GLY HA2 H 4.43 0.02 2 988 130 130 GLY HA3 H 3.58 0.02 2 989 130 130 GLY C C 177.1 0.3 1 990 130 130 GLY CA C 42.4 0.3 1 991 130 130 GLY N N 118.4 0.3 1 992 131 131 TRP H H 8.25 0.02 1 993 131 131 TRP HA H 3.81 0.02 1 994 131 131 TRP HB2 H 3.36 0.02 2 995 131 131 TRP HB3 H 3.10 0.02 2 996 131 131 TRP C C 179.8 0.3 1 997 131 131 TRP CA C 61.4 0.3 1 998 131 131 TRP CB C 28.6 0.3 1 999 131 131 TRP N N 121.4 0.3 1 1000 132 132 ASP H H 9.16 0.02 1 1001 132 132 ASP HA H 4.70 0.02 1 1002 132 132 ASP HB2 H 2.76 0.02 2 1003 132 132 ASP HB3 H 2.63 0.02 2 1004 132 132 ASP C C 176.5 0.3 1 1005 132 132 ASP CA C 55.9 0.3 1 1006 132 132 ASP CB C 40.3 0.3 1 1007 132 132 ASP N N 117.2 0.3 1 1008 133 133 ASP H H 7.66 0.02 1 1009 133 133 ASP HA H 4.72 0.02 1 1010 133 133 ASP HB2 H 2.53 0.02 2 1011 133 133 ASP HB3 H 2.23 0.02 2 1012 133 133 ASP C C 174.7 0.3 1 1013 133 133 ASP CA C 55.1 0.3 1 1014 133 133 ASP CB C 42.4 0.3 1 1015 133 133 ASP N N 116.6 0.3 1 1016 134 134 LEU H H 7.34 0.02 1 1017 134 134 LEU HA H 4.52 0.02 1 1018 134 134 LEU HB2 H 1.95 0.02 2 1019 134 134 LEU HB3 H 1.32 0.02 2 1020 134 134 LEU HG H 1.13 0.02 1 1021 134 134 LEU HD1 H 0.45 0.02 1 1022 134 134 LEU HD2 H -0.24 0.02 1 1023 134 134 LEU C C 176.0 0.3 1 1024 134 134 LEU CA C 54.0 0.3 1 1025 134 134 LEU CB C 46.0 0.3 1 1026 134 134 LEU CG C 28.3 0.3 1 1027 134 134 LEU CD1 C 23.4 0.3 1 1028 134 134 LEU CD2 C 26.5 0.3 1 1029 134 134 LEU N N 118.8 0.3 1 1030 135 135 GLU H H 8.31 0.02 1 1031 135 135 GLU HA H 4.81 0.02 1 1032 135 135 GLU HB2 H 2.13 0.02 2 1033 135 135 GLU HB3 H 2.00 0.02 2 1034 135 135 GLU HG2 H 2.25 0.02 2 1035 135 135 GLU HG3 H 2.16 0.02 2 1036 135 135 GLU C C 175.4 0.3 1 1037 135 135 GLU CA C 54.4 0.3 1 1038 135 135 GLU CB C 33.0 0.3 1 1039 135 135 GLU CG C 36.7 0.3 1 1040 135 135 GLU N N 120.0 0.3 1 1041 136 136 LEU H H 9.01 0.02 1 1042 136 136 LEU HA H 3.94 0.02 1 1043 136 136 LEU HB2 H 1.78 0.02 2 1044 136 136 LEU HB3 H 1.25 0.02 2 1045 136 136 LEU HG H 1.03 0.02 1 1046 136 136 LEU HD1 H 0.70 0.02 1 1047 136 136 LEU HD2 H 0.17 0.02 1 1048 136 136 LEU C C 177.0 0.3 1 1049 136 136 LEU CA C 56.0 0.3 1 1050 136 136 LEU CB C 41.3 0.3 1 1051 136 136 LEU CG C 26.7 0.3 1 1052 136 136 LEU CD1 C 21.1 0.3 1 1053 136 136 LEU CD2 C 21.7 0.3 1 1054 136 136 LEU N N 129.1 0.3 1 1055 137 137 ILE H H 9.39 0.02 1 1056 137 137 ILE HA H 4.71 0.02 1 1057 137 137 ILE HB H 2.10 0.02 1 1058 137 137 ILE HG12 H 1.28 0.02 2 1059 137 137 ILE HG13 H 1.14 0.02 2 1060 137 137 ILE HG2 H 0.98 0.02 1 1061 137 137 ILE HD1 H 0.92 0.02 1 1062 137 137 ILE C C 175.9 0.3 1 1063 137 137 ILE CA C 61.2 0.3 1 1064 137 137 ILE CB C 39.7 0.3 1 1065 137 137 ILE CG1 C 26.2 0.3 1 1066 137 137 ILE CG2 C 17.9 0.3 1 1067 137 137 ILE CD1 C 14.3 0.3 1 1068 137 137 ILE N N 124.1 0.3 1 1069 138 138 GLN H H 7.83 0.02 1 1070 138 138 GLN HA H 4.45 0.02 1 1071 138 138 GLN HB2 H 2.05 0.02 2 1072 138 138 GLN HB3 H 1.92 0.02 2 1073 138 138 GLN HG2 H 2.28 0.02 2 1074 138 138 GLN HG3 H 1.84 0.02 2 1075 138 138 GLN C C 172.8 0.3 1 1076 138 138 GLN CA C 56.5 0.3 1 1077 138 138 GLN CB C 32.3 0.3 1 1078 138 138 GLN CG C 34.9 0.3 1 1079 138 138 GLN N N 122.6 0.3 1 1080 139 139 THR H H 8.18 0.02 1 1081 139 139 THR HA H 5.24 0.02 1 1082 139 139 THR HB H 3.77 0.02 1 1083 139 139 THR HG2 H 0.93 0.02 1 1084 139 139 THR C C 173.8 0.3 1 1085 139 139 THR CA C 61.9 0.3 1 1086 139 139 THR CB C 70.3 0.3 1 1087 139 139 THR CG2 C 20.8 0.3 1 1088 139 139 THR N N 120.9 0.3 1 1089 140 140 VAL H H 8.59 0.02 1 1090 140 140 VAL HA H 4.19 0.02 1 1091 140 140 VAL HB H 1.01 0.02 1 1092 140 140 VAL HG1 H 0.05 0.02 1 1093 140 140 VAL HG2 H -0.34 0.02 1 1094 140 140 VAL C C 174.3 0.3 1 1095 140 140 VAL CA C 60.0 0.3 1 1096 140 140 VAL CB C 34.4 0.3 1 1097 140 140 VAL CG1 C 20.4 0.3 1 1098 140 140 VAL CG2 C 18.7 0.3 1 1099 140 140 VAL N N 125.8 0.3 1 1100 141 141 THR H H 8.58 0.02 1 1101 141 141 THR HA H 4.43 0.02 1 1102 141 141 THR HB H 4.13 0.02 1 1103 141 141 THR HG2 H 1.19 0.02 1 1104 141 141 THR C C 173.9 0.3 1 1105 141 141 THR CA C 61.4 0.3 1 1106 141 141 THR CB C 70.7 0.3 1 1107 141 141 THR CG2 C 21.4 0.3 1 1108 141 141 THR N N 124.3 0.3 1 1109 142 142 ASN H H 8.71 0.02 1 1110 142 142 ASN C C 177.6 0.3 1 1111 142 142 ASN CA C 54.8 0.3 1 1112 142 142 ASN CB C 32.5 0.3 1 1113 142 142 ASN N N 121.6 0.3 1 1114 144 144 PRO HA H 4.50 0.02 1 1115 144 144 PRO HB2 H 2.14 0.02 2 1116 144 144 PRO HB3 H 1.80 0.02 2 1117 144 144 PRO HG2 H 2.24 0.02 2 1118 144 144 PRO HG3 H 1.93 0.02 2 1119 144 144 PRO HD2 H 3.89 0.02 2 1120 144 144 PRO HD3 H 3.65 0.02 2 1121 144 144 PRO C C 174.1 0.3 1 1122 144 144 PRO CA C 62.1 0.3 1 1123 144 144 PRO CB C 32.4 0.3 1 1124 144 144 PRO CG C 27.5 0.3 1 1125 144 144 PRO CD C 50.7 0.3 1 1126 145 145 GLN H H 8.06 0.02 1 1127 145 145 GLN HA H 4.94 0.02 1 1128 145 145 GLN HB2 H 1.55 0.02 2 1129 145 145 GLN HB3 H 1.38 0.02 2 1130 145 145 GLN HG2 H 2.24 0.02 2 1131 145 145 GLN HG3 H 2.16 0.02 2 1132 145 145 GLN C C 175.6 0.3 1 1133 145 145 GLN CA C 54.1 0.3 1 1134 145 145 GLN CB C 34.4 0.3 1 1135 145 145 GLN CG C 36.5 0.3 1 1136 145 145 GLN N N 112.9 0.3 1 1137 146 146 GLN H H 9.04 0.02 1 1138 146 146 GLN HA H 4.37 0.02 1 1139 146 146 GLN HB2 H 1.47 0.02 2 1140 146 146 GLN HB3 H 1.11 0.02 2 1141 146 146 GLN HG2 H 2.14 0.02 2 1142 146 146 GLN HG3 H 2.00 0.02 2 1143 146 146 GLN C C 174.6 0.3 1 1144 146 146 GLN CA C 55.0 0.3 1 1145 146 146 GLN CB C 30.7 0.3 1 1146 146 146 GLN CG C 33.4 0.3 1 1147 146 146 GLN N N 124.4 0.3 1 1148 147 147 GLY H H 8.29 0.02 1 1149 147 147 GLY HA2 H 3.83 0.02 2 1150 147 147 GLY HA3 H 3.74 0.02 2 1151 147 147 GLY C C 173.6 0.3 1 1152 147 147 GLY CA C 43.5 0.3 1 1153 147 147 GLY N N 115.4 0.3 1 1154 148 148 SER H H 8.39 0.02 1 1155 148 148 SER C C 171.8 0.3 1 1156 148 148 SER CA C 57.5 0.3 1 1157 148 148 SER CB C 62.7 0.3 1 1158 148 148 SER N N 119.0 0.3 1 1159 149 149 PRO HA H 4.23 0.02 1 1160 149 149 PRO HB2 H 1.78 0.02 1 1161 149 149 PRO HD2 H 2.94 0.02 2 1162 149 149 PRO HD3 H 2.84 0.02 2 1163 149 149 PRO C C 176.9 0.3 1 1164 149 149 PRO CA C 56.3 0.3 1 1165 149 149 PRO CB C 30.6 0.3 1 1166 149 149 PRO CD C 46.6 0.3 1 1167 150 150 GLY H H 8.38 0.02 1 1168 150 150 GLY HA2 H 4.23 0.02 2 1169 150 150 GLY HA3 H 3.52 0.02 2 1170 150 150 GLY C C 173.7 0.3 1 1171 150 150 GLY CA C 45.1 0.3 1 1172 150 150 GLY N N 110.2 0.3 1 1173 151 151 THR H H 7.56 0.02 1 1174 151 151 THR HA H 4.57 0.02 1 1175 151 151 THR HB H 4.18 0.02 1 1176 151 151 THR HG2 H 1.11 0.02 1 1177 151 151 THR C C 175.5 0.3 1 1178 151 151 THR CA C 59.6 0.3 1 1179 151 151 THR CB C 71.7 0.3 1 1180 151 151 THR CG2 C 21.8 0.3 1 1181 151 151 THR N N 109.7 0.3 1 1182 152 152 ASP H H 9.11 0.02 1 1183 152 152 ASP HA H 4.81 0.02 1 1184 152 152 ASP HB2 H 2.77 0.02 2 1185 152 152 ASP HB3 H 2.63 0.02 2 1186 152 152 ASP C C 177.9 0.3 1 1187 152 152 ASP CA C 56.5 0.3 1 1188 152 152 ASP CB C 40.5 0.3 1 1189 152 152 ASP N N 125.6 0.3 1 1190 153 153 GLY H H 9.44 0.02 1 1191 153 153 GLY HA2 H 3.86 0.02 2 1192 153 153 GLY HA3 H 3.65 0.02 2 1193 153 153 GLY C C 175.3 0.3 1 1194 153 153 GLY CA C 45.1 0.3 1 1195 153 153 GLY N N 112.3 0.3 1 1196 154 154 GLY H H 8.09 0.02 1 1197 154 154 GLY HA2 H 3.86 0.02 2 1198 154 154 GLY HA3 H 3.74 0.02 2 1199 154 154 GLY C C 174.2 0.3 1 1200 154 154 GLY CA C 46.3 0.3 1 1201 154 154 GLY N N 113.2 0.3 1 1202 155 155 HIS H H 8.39 0.02 1 1203 155 155 HIS HA H 5.10 0.02 1 1204 155 155 HIS HB2 H 3.54 0.02 2 1205 155 155 HIS HB3 H 3.43 0.02 2 1206 155 155 HIS C C 174.4 0.3 1 1207 155 155 HIS CA C 56.0 0.3 1 1208 155 155 HIS CB C 29.1 0.3 1 1209 155 155 HIS N N 115.3 0.3 1 1210 156 156 TYR H H 9.58 0.02 1 1211 156 156 TYR HA H 4.73 0.02 1 1212 156 156 TYR HB2 H 2.76 0.02 2 1213 156 156 TYR HB3 H 2.62 0.02 2 1214 156 156 TYR C C 177.8 0.3 1 1215 156 156 TYR CA C 58.7 0.3 1 1216 156 156 TYR CB C 41.1 0.3 1 1217 156 156 TYR N N 120.9 0.3 1 1218 157 157 TYR H H 8.40 0.02 1 1219 157 157 TYR HA H 5.71 0.02 1 1220 157 157 TYR HB2 H 3.40 0.02 2 1221 157 157 TYR HB3 H 2.71 0.02 2 1222 157 157 TYR C C 173.1 0.3 1 1223 157 157 TYR CA C 55.5 0.3 1 1224 157 157 TYR CB C 42.4 0.3 1 1225 157 157 TYR N N 118.9 0.3 1 1226 158 158 TRP H H 7.70 0.02 1 1227 158 158 TRP HA H 4.74 0.02 1 1228 158 158 TRP HB2 H 3.52 0.02 2 1229 158 158 TRP HB3 H 3.04 0.02 2 1230 158 158 TRP C C 172.4 0.3 1 1231 158 158 TRP CA C 57.5 0.3 1 1232 158 158 TRP CB C 29.6 0.3 1 1233 158 158 TRP N N 117.2 0.3 1 1234 159 159 ASP H H 8.25 0.02 1 1235 159 159 ASP HA H 5.50 0.02 1 1236 159 159 ASP HB2 H 2.51 0.02 2 1237 159 159 ASP HB3 H 2.23 0.02 2 1238 159 159 ASP C C 176.2 0.3 1 1239 159 159 ASP CA C 53.5 0.3 1 1240 159 159 ASP CB C 42.4 0.3 1 1241 159 159 ASP N N 118.4 0.3 1 1242 160 160 LEU H H 9.12 0.02 1 1243 160 160 LEU HA H 4.75 0.02 1 1244 160 160 LEU HB2 H 1.66 0.02 2 1245 160 160 LEU HB3 H 1.55 0.02 2 1246 160 160 LEU HG H 0.40 0.02 1 1247 160 160 LEU HD1 H 0.78 0.02 1 1248 160 160 LEU HD2 H -0.17 0.02 1 1249 160 160 LEU C C 173.6 0.3 1 1250 160 160 LEU CA C 54.1 0.3 1 1251 160 160 LEU CB C 45.8 0.3 1 1252 160 160 LEU CG C 25.7 0.3 1 1253 160 160 LEU CD1 C 23.6 0.3 1 1254 160 160 LEU CD2 C 18.0 0.3 1 1255 160 160 LEU N N 127.0 0.3 1 1256 161 161 ALA H H 8.63 0.02 1 1257 161 161 ALA HA H 4.63 0.02 1 1258 161 161 ALA HB H 1.26 0.02 1 1259 161 161 ALA C C 176.1 0.3 1 1260 161 161 ALA CA C 51.4 0.3 1 1261 161 161 ALA CB C 17.9 0.3 1 1262 161 161 ALA N N 132.3 0.3 1 1263 162 162 LEU H H 8.64 0.02 1 1264 162 162 LEU C C 175.1 0.3 1 1265 162 162 LEU CA C 52.0 0.3 1 1266 162 162 LEU CB C 41.7 0.3 1 1267 162 162 LEU N N 126.6 0.3 1 1268 163 163 PRO HA H 4.38 0.02 1 1269 163 163 PRO HB2 H 2.36 0.02 2 1270 163 163 PRO HB3 H 1.69 0.02 2 1271 163 163 PRO C C 177.2 0.3 1 1272 163 163 PRO CA C 62.8 0.3 1 1273 163 163 PRO CB C 31.9 0.3 1 1274 164 164 SER H H 8.42 0.02 1 1275 164 164 SER HA H 4.26 0.02 1 1276 164 164 SER HB2 H 3.82 0.02 2 1277 164 164 SER HB3 H 3.58 0.02 2 1278 164 164 SER C C 174.4 0.3 1 1279 164 164 SER CA C 58.3 0.3 1 1280 164 164 SER CB C 64.1 0.3 1 1281 164 164 SER N N 117.9 0.3 1 1282 165 165 GLY H H 8.58 0.02 1 1283 165 165 GLY HA2 H 3.87 0.02 2 1284 165 165 GLY HA3 H 3.69 0.02 2 1285 165 165 GLY C C 175.0 0.3 1 1286 165 165 GLY CA C 46.1 0.3 1 1287 165 165 GLY N N 108.8 0.3 1 1288 166 166 ARG H H 7.94 0.02 1 1289 166 166 ARG HA H 4.51 0.02 1 1290 166 166 ARG HB2 H 1.04 0.02 2 1291 166 166 ARG HB3 H 0.45 0.02 2 1292 166 166 ARG HG2 H 0.88 0.02 2 1293 166 166 ARG HG3 H 0.65 0.02 2 1294 166 166 ARG HD2 H 3.74 0.02 1 1295 166 166 ARG C C 175.4 0.3 1 1296 166 166 ARG CA C 51.3 0.3 1 1297 166 166 ARG CB C 29.7 0.3 1 1298 166 166 ARG CG C 26.3 0.3 1 1299 166 166 ARG CD C 45.0 0.3 1 1300 166 166 ARG N N 117.6 0.3 1 1301 167 167 SER H H 8.73 0.02 1 1302 167 167 SER HA H 4.90 0.02 1 1303 167 167 SER HB2 H 3.81 0.02 2 1304 167 167 SER HB3 H 3.77 0.02 2 1305 167 167 SER C C 174.5 0.3 1 1306 167 167 SER CA C 57.7 0.3 1 1307 167 167 SER CB C 65.6 0.3 1 1308 167 167 SER N N 114.1 0.3 1 1309 168 168 GLY H H 8.59 0.02 1 1310 168 168 GLY HA2 H 4.49 0.02 2 1311 168 168 GLY HA3 H 3.90 0.02 2 1312 168 168 GLY C C 174.2 0.3 1 1313 168 168 GLY CA C 45.1 0.3 1 1314 168 168 GLY N N 111.1 0.3 1 1315 169 169 ASP H H 8.48 0.02 1 1316 169 169 ASP HA H 5.15 0.02 1 1317 169 169 ASP HB2 H 1.79 0.02 2 1318 169 169 ASP HB3 H 1.09 0.02 2 1319 169 169 ASP C C 176.9 0.3 1 1320 169 169 ASP CA C 55.6 0.3 1 1321 169 169 ASP CB C 42.4 0.3 1 1322 169 169 ASP N N 119.6 0.3 1 1323 170 170 ALA H H 8.99 0.02 1 1324 170 170 ALA HA H 4.71 0.02 1 1325 170 170 ALA HB H 1.46 0.02 1 1326 170 170 ALA C C 175.0 0.3 1 1327 170 170 ALA CA C 51.6 0.3 1 1328 170 170 ALA CB C 23.5 0.3 1 1329 170 170 ALA N N 122.2 0.3 1 1330 171 171 LEU H H 8.89 0.02 1 1331 171 171 LEU HA H 5.11 0.02 1 1332 171 171 LEU HB2 H 1.73 0.02 2 1333 171 171 LEU HB3 H 1.05 0.02 2 1334 171 171 LEU HG H 1.47 0.02 1 1335 171 171 LEU HD1 H 0.90 0.02 1 1336 171 171 LEU HD2 H 0.66 0.02 1 1337 171 171 LEU C C 174.6 0.3 1 1338 171 171 LEU CA C 55.8 0.3 1 1339 171 171 LEU CB C 45.7 0.3 1 1340 171 171 LEU CG C 27.3 0.3 1 1341 171 171 LEU CD1 C 27.0 0.3 1 1342 171 171 LEU CD2 C 26.0 0.3 1 1343 171 171 LEU N N 126.3 0.3 1 1344 172 172 ILE H H 9.17 0.02 1 1345 172 172 ILE HA H 5.17 0.02 1 1346 172 172 ILE HB H 1.49 0.02 1 1347 172 172 ILE HG13 H 1.10 0.02 1 1348 172 172 ILE HG2 H 0.89 0.02 1 1349 172 172 ILE HD1 H 0.68 0.02 1 1350 172 172 ILE C C 174.8 0.3 1 1351 172 172 ILE CA C 59.8 0.3 1 1352 172 172 ILE CB C 40.0 0.3 1 1353 172 172 ILE CG1 C 28.4 0.3 1 1354 172 172 ILE CG2 C 17.0 0.3 1 1355 172 172 ILE CD1 C 12.8 0.3 1 1356 172 172 ILE N N 124.8 0.3 1 1357 173 173 PHE H H 9.05 0.02 1 1358 173 173 PHE HA H 5.82 0.02 1 1359 173 173 PHE HB2 H 2.78 0.02 2 1360 173 173 PHE HB3 H 2.48 0.02 2 1361 173 173 PHE C C 173.7 0.3 1 1362 173 173 PHE CA C 54.4 0.3 1 1363 173 173 PHE CB C 42.6 0.3 1 1364 173 173 PHE N N 135.2 0.3 1 1365 174 174 MET H H 8.93 0.02 1 1366 174 174 MET HA H 4.11 0.02 1 1367 174 174 MET HB2 H 2.09 0.02 2 1368 174 174 MET HB3 H 1.93 0.02 2 1369 174 174 MET HG2 H 2.25 0.02 2 1370 174 174 MET HG3 H 2.16 0.02 2 1371 174 174 MET HE H 1.93 0.02 1 1372 174 174 MET C C 172.5 0.3 1 1373 174 174 MET CA C 53.3 0.3 1 1374 174 174 MET CB C 36.2 0.3 1 1375 174 174 MET CG C 32.0 0.3 1 1376 174 174 MET CE C 17.6 0.3 1 1377 174 174 MET N N 124.6 0.3 1 1378 175 175 GLN H H 8.75 0.02 1 1379 175 175 GLN HA H 4.15 0.02 1 1380 175 175 GLN HB2 H 2.58 0.02 2 1381 175 175 GLN HB3 H 2.08 0.02 2 1382 175 175 GLN C C 174.8 0.3 1 1383 175 175 GLN CA C 55.3 0.3 1 1384 175 175 GLN N N 123.4 0.3 1 1385 176 176 TRP H H 8.41 0.02 1 1386 176 176 TRP CA C 60.5 0.3 1 1387 176 176 TRP CB C 32.4 0.3 1 1388 176 176 TRP N N 120.1 0.3 1 1389 178 178 ARG HA H 4.10 0.02 1 1390 178 178 ARG HB2 H 2.04 0.02 1 1391 178 178 ARG C C 176.8 0.3 1 1392 178 178 ARG CA C 58.1 0.3 1 1393 178 178 ARG CB C 29.0 0.3 1 1394 179 179 SER H H 7.61 0.02 1 1395 179 179 SER HA H 4.55 0.02 1 1396 179 179 SER HB2 H 3.69 0.02 1 1397 179 179 SER C C 178.7 0.3 1 1398 179 179 SER CA C 57.8 0.3 1 1399 179 179 SER CB C 63.8 0.3 1 1400 179 179 SER N N 115.7 0.3 1 1401 180 180 ASP H H 8.63 0.02 1 1402 180 180 ASP C C 178.7 0.3 1 1403 180 180 ASP CA C 56.1 0.3 1 1404 180 180 ASP CB C 41.6 0.3 1 1405 180 180 ASP N N 120.8 0.3 1 1406 186 186 PHE H H 7.89 0.02 1 1407 186 186 PHE HA H 4.81 0.02 1 1408 186 186 PHE HB2 H 2.82 0.02 2 1409 186 186 PHE HB3 H 2.40 0.02 2 1410 186 186 PHE C C 174.3 0.3 1 1411 186 186 PHE CA C 59.0 0.3 1 1412 186 186 PHE CB C 41.3 0.3 1 1413 186 186 PHE N N 121.7 0.3 1 1414 187 187 SER H H 8.98 0.02 1 1415 187 187 SER HA H 4.95 0.02 1 1416 187 187 SER HB2 H 4.51 0.02 2 1417 187 187 SER HB3 H 4.30 0.02 2 1418 187 187 SER C C 174.4 0.3 1 1419 187 187 SER CA C 57.3 0.3 1 1420 187 187 SER CB C 65.5 0.3 1 1421 187 187 SER N N 116.2 0.3 1 1422 188 188 CYS H H 7.98 0.02 1 1423 188 188 CYS HA H 5.12 0.02 1 1424 188 188 CYS HB2 H 3.13 0.02 2 1425 188 188 CYS HB3 H 2.93 0.02 2 1426 188 188 CYS C C 171.9 0.3 1 1427 188 188 CYS CA C 54.4 0.3 1 1428 188 188 CYS CB C 44.6 0.3 1 1429 188 188 CYS N N 127.4 0.3 1 1430 189 189 SER H H 9.26 0.02 1 1431 189 189 SER HA H 5.31 0.02 1 1432 189 189 SER HB2 H 3.61 0.02 2 1433 189 189 SER HB3 H 3.51 0.02 2 1434 189 189 SER C C 172.1 0.3 1 1435 189 189 SER CA C 56.1 0.3 1 1436 189 189 SER CB C 63.9 0.3 1 1437 189 189 SER N N 118.8 0.3 1 1438 190 190 ASP H H 10.33 0.02 1 1439 190 190 ASP HA H 4.76 0.02 1 1440 190 190 ASP HB2 H 3.05 0.02 2 1441 190 190 ASP HB3 H 2.42 0.02 2 1442 190 190 ASP C C 176.3 0.3 1 1443 190 190 ASP CA C 56.5 0.3 1 1444 190 190 ASP CB C 41.3 0.3 1 1445 190 190 ASP N N 129.8 0.3 1 1446 191 191 VAL H H 8.64 0.02 1 1447 191 191 VAL HA H 5.31 0.02 1 1448 191 191 VAL HB H 1.71 0.02 1 1449 191 191 VAL HG1 H 0.59 0.02 1 1450 191 191 VAL HG2 H 0.15 0.02 1 1451 191 191 VAL C C 173.4 0.3 1 1452 191 191 VAL CA C 58.5 0.3 1 1453 191 191 VAL CB C 36.4 0.3 1 1454 191 191 VAL CG1 C 21.2 0.3 1 1455 191 191 VAL CG2 C 18.2 0.3 1 1456 191 191 VAL N N 116.5 0.3 1 1457 192 192 VAL H H 7.92 0.02 1 1458 192 192 VAL HA H 4.65 0.02 1 1459 192 192 VAL HB H 1.94 0.02 1 1460 192 192 VAL HG1 H 0.69 0.02 1 1461 192 192 VAL HG2 H 0.27 0.02 1 1462 192 192 VAL C C 173.0 0.3 1 1463 192 192 VAL CA C 59.1 0.3 1 1464 192 192 VAL CB C 33.5 0.3 1 1465 192 192 VAL CG1 C 21.0 0.3 1 1466 192 192 VAL CG2 C 18.0 0.3 1 1467 192 192 VAL N N 118.9 0.3 1 1468 193 193 PHE H H 8.74 0.02 1 1469 193 193 PHE HA H 5.17 0.02 1 1470 193 193 PHE HB2 H 2.97 0.02 2 1471 193 193 PHE HB3 H 2.73 0.02 2 1472 193 193 PHE C C 175.8 0.3 1 1473 193 193 PHE CA C 56.7 0.3 1 1474 193 193 PHE CB C 39.0 0.3 1 1475 193 193 PHE N N 127.6 0.3 1 1476 194 194 ASP H H 8.68 0.02 1 1477 194 194 ASP HA H 4.90 0.02 1 1478 194 194 ASP HB2 H 2.95 0.02 2 1479 194 194 ASP HB3 H 2.71 0.02 2 1480 194 194 ASP C C 176.7 0.3 1 1481 194 194 ASP CA C 53.1 0.3 1 1482 194 194 ASP CB C 41.3 0.3 1 1483 194 194 ASP N N 124.8 0.3 1 1484 195 195 GLY H H 8.57 0.02 1 1485 195 195 GLY HA2 H 4.08 0.02 2 1486 195 195 GLY HA3 H 3.82 0.02 2 1487 195 195 GLY C C 174.0 0.3 1 1488 195 195 GLY CA C 45.6 0.3 1 1489 195 195 GLY N N 109.9 0.3 1 1490 196 196 GLY H H 8.03 0.02 1 1491 196 196 GLY C C 179.0 0.3 1 1492 196 196 GLY CA C 45.9 0.3 1 1493 196 196 GLY N N 115.7 0.3 1 stop_ save_ save_assigned_chem_shift_list_cbm2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TopSpin $CARA $MddNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNHA' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CACB' '3D HCCH-TOCSY' '2D CACO' '2D CON' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $15N-CBM2 $13C15N-CBM2 $13C15N-CBM2_D2O stop_ _Sample_conditions_label $sample_conditions_CBM2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ScCBM2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 THR H H 7.89 0.02 1 2 3 3 THR HA H 4.73 0.02 1 3 3 3 THR HB H 4.12 0.02 1 4 3 3 THR HG2 H 0.77 0.02 1 5 3 3 THR C C 174.97 0.3 1 6 3 3 THR CA C 61.87 0.3 1 7 3 3 THR CB C 69.67 0.3 1 8 3 3 THR N N 127.4 0.3 1 9 4 4 GLY H H 8.45 0.02 1 10 4 4 GLY HA2 H 4.06 0.02 2 11 4 4 GLY HA3 H 3.83 0.02 2 12 4 4 GLY C C 173.87 0.3 1 13 4 4 GLY CA C 45.37 0.3 1 14 4 4 GLY N N 111.6 0.3 1 15 5 5 SER H H 8.37 0.02 1 16 5 5 SER HA H 4.48 0.02 1 17 5 5 SER HB2 H 3.84 0.02 2 18 5 5 SER HB3 H 3.78 0.02 2 19 5 5 SER CA C 58.57 0.3 1 20 5 5 SER CB C 63.67 0.3 1 21 5 5 SER N N 115.3 0.3 1 22 6 6 CYS H H 8.4 0.02 1 23 6 6 CYS HA H 5.27 0.02 1 24 6 6 CYS HB2 H 3.14 0.02 2 25 6 6 CYS HB3 H 2.9 0.02 2 26 6 6 CYS C C 173.87 0.3 1 27 6 6 CYS CA C 54.17 0.3 1 28 6 6 CYS N N 118.6 0.3 1 29 7 7 MET H H 8.68 0.02 1 30 7 7 MET HA H 4.68 0.02 1 31 7 7 MET HB2 H 2.32 0.02 1 32 7 7 MET HG2 H 2.18 0.02 1 33 7 7 MET HE H 1.83 0.02 1 34 7 7 MET C C 176.27 0.3 1 35 7 7 MET CA C 54.37 0.3 1 36 7 7 MET CB C 30.97 0.3 1 37 7 7 MET CG C 32.27 0.3 1 38 7 7 MET N N 125.3 0.3 1 39 8 8 ALA H H 8.73 0.02 1 40 8 8 ALA HA H 5.53 0.02 1 41 8 8 ALA HB H 0.98 0.02 1 42 8 8 ALA C C 175.77 0.3 1 43 8 8 ALA CA C 49.47 0.3 1 44 8 8 ALA CB C 22.57 0.3 1 45 8 8 ALA N N 125.5 0.3 1 46 9 9 VAL H H 8.71 0.02 1 47 9 9 VAL HA H 4.11 0.02 1 48 9 9 VAL HB H 1.86 0.02 1 49 9 9 VAL HG1 H 0.79 0.02 1 50 9 9 VAL HG2 H 0.57 0.02 1 51 9 9 VAL C C 174.97 0.3 1 52 9 9 VAL CA C 61.77 0.3 1 53 9 9 VAL CB C 34.57 0.3 1 54 9 9 VAL CG1 C 21.07 0.3 1 55 9 9 VAL CG2 C 23.17 0.3 1 56 9 9 VAL N N 120.6 0.3 1 57 10 10 TYR H H 9.09 0.02 1 58 10 10 TYR HA H 4.46 0.02 1 59 10 10 TYR HB2 H 3.16 0.02 2 60 10 10 TYR HB3 H 3.03 0.02 2 61 10 10 TYR HD1 H 6.2 0.02 1 62 10 10 TYR HE1 H 6.13 0.02 1 63 10 10 TYR C C 174.37 0.3 1 64 10 10 TYR CA C 57.27 0.3 1 65 10 10 TYR CB C 43.17 0.3 1 66 10 10 TYR CD1 C 133.27 0.3 1 67 10 10 TYR CE1 C 117.97 0.3 1 68 10 10 TYR N N 133.5 0.3 1 69 11 11 SER H H 8.79 0.02 1 70 11 11 SER HA H 4.76 0.02 1 71 11 11 SER HB2 H 3.51 0.02 2 72 11 11 SER HB3 H 3.49 0.02 2 73 11 11 SER CA C 57.47 0.3 1 74 11 11 SER CB C 63.07 0.3 1 75 11 11 SER N N 115.1 0.3 1 76 12 12 VAL H H 8.45 0.02 1 77 12 12 VAL HA H 3.81 0.02 1 78 12 12 VAL HB H 1.71 0.02 1 79 12 12 VAL HG1 H 0.57 0.02 1 80 12 12 VAL HG2 H 0.04 0.02 1 81 12 12 VAL C C 176.27 0.3 1 82 12 12 VAL CA C 62.67 0.3 1 83 12 12 VAL CB C 31.97 0.3 1 84 12 12 VAL CG1 C 21.47 0.3 1 85 12 12 VAL CG2 C 22.97 0.3 1 86 12 12 VAL N N 122.6 0.3 1 87 13 13 GLU H H 8.61 0.02 1 88 13 13 GLU HA H 4.12 0.02 1 89 13 13 GLU HB2 H 1.63 0.02 1 90 13 13 GLU HG2 H 1.98 0.02 2 91 13 13 GLU HG3 H 1.87 0.02 2 92 13 13 GLU C C 176.47 0.3 1 93 13 13 GLU CA C 57.67 0.3 1 94 13 13 GLU CB C 31.17 0.3 1 95 13 13 GLU N N 128.1 0.3 1 96 14 14 ASN H H 7.61 0.02 1 97 14 14 ASN HA H 4.91 0.02 1 98 14 14 ASN HB2 H 2.86 0.02 2 99 14 14 ASN HB3 H 2.77 0.02 2 100 14 14 ASN HD21 H 8.08 0.02 1 101 14 14 ASN HD22 H 6.75 0.02 1 102 14 14 ASN C C 172.67 0.3 1 103 14 14 ASN CA C 52.87 0.3 1 104 14 14 ASN CB C 41.97 0.3 1 105 14 14 ASN N N 113.6 0.3 1 106 14 14 ASN ND2 N 115.2 0.3 1 107 15 15 SER H H 8.54 0.02 1 108 15 15 SER HA H 4.43 0.02 1 109 15 15 SER HB2 H 3.62 0.02 2 110 15 15 SER HB3 H 3.52 0.02 2 111 15 15 SER C C 171.87 0.3 1 112 15 15 SER CA C 57.47 0.3 1 113 15 15 SER CB C 65.17 0.3 1 114 15 15 SER N N 117 0.3 1 115 16 16 TRP H H 8.19 0.02 1 116 16 16 TRP HA H 4.94 0.02 1 117 16 16 TRP HB2 H 3.6 0.02 2 118 16 16 TRP HB3 H 3.44 0.02 2 119 16 16 TRP HZ2 H 7.32 0.02 1 120 16 16 TRP C C 174.87 0.3 1 121 16 16 TRP CA C 55.97 0.3 1 122 16 16 TRP CZ2 C 114.57 0.3 1 123 16 16 TRP N N 122.4 0.3 1 124 17 17 SER H H 8.63 0.02 1 125 17 17 SER HA H 4.3 0.02 1 126 17 17 SER HB2 H 3.97 0.02 2 127 17 17 SER HB3 H 3.86 0.02 2 128 17 17 SER CA C 59.37 0.3 1 129 17 17 SER CB C 61.87 0.3 1 130 17 17 SER N N 113.5 0.3 1 131 18 18 GLY H H 8.9 0.02 1 132 18 18 GLY HA2 H 4.62 0.02 2 133 18 18 GLY HA3 H 4.03 0.02 2 134 18 18 GLY C C 176.07 0.3 1 135 18 18 GLY CA C 44.87 0.3 1 136 18 18 GLY N N 119.2 0.3 1 137 19 19 GLY H H 7.39 0.02 1 138 19 19 GLY HA2 H 4.15 0.02 2 139 19 19 GLY HA3 H 3.91 0.02 2 140 19 19 GLY C C 168.87 0.3 1 141 19 19 GLY CA C 47.07 0.3 1 142 19 19 GLY N N 111.2 0.3 1 143 20 20 PHE H H 7.59 0.02 1 144 20 20 PHE HA H 3.47 0.02 1 145 20 20 PHE HD1 H 6.44 0.02 1 146 20 20 PHE HE1 H 7.08 0.02 1 147 20 20 PHE HZ H 6.76 0.02 1 148 20 20 PHE C C 171.07 0.3 1 149 20 20 PHE CA C 56.47 0.3 1 150 20 20 PHE CD1 C 132.57 0.3 1 151 20 20 PHE N N 112.7 0.3 1 152 21 21 GLN H H 8.59 0.02 1 153 21 21 GLN HA H 4.98 0.02 1 154 21 21 GLN HB2 H 1.98 0.02 2 155 21 21 GLN HB3 H 1.43 0.02 2 156 21 21 GLN HG2 H 2.43 0.02 2 157 21 21 GLN HG3 H 2.24 0.02 2 158 21 21 GLN HE21 H 7.71 0.02 1 159 21 21 GLN HE22 H 6.96 0.02 1 160 21 21 GLN C C 175.27 0.3 1 161 21 21 GLN CA C 53.87 0.3 1 162 21 21 GLN N N 118.6 0.3 1 163 21 21 GLN NE2 N 113 0.3 1 164 22 22 GLY H H 8.07 0.02 1 165 22 22 GLY HA2 H 4.51 0.02 1 166 22 22 GLY C C 171.57 0.3 1 167 22 22 GLY CA C 42.77 0.3 1 168 22 22 GLY N N 114.5 0.3 1 169 23 23 SER H H 8.39 0.02 1 170 23 23 SER HA H 4.62 0.02 1 171 23 23 SER HB2 H 3.37 0.02 2 172 23 23 SER HB3 H 3.29 0.02 2 173 23 23 SER C C 171.87 0.3 1 174 23 23 SER CA C 56.57 0.3 1 175 23 23 SER CB C 63.67 0.3 1 176 23 23 SER N N 115 0.3 1 177 24 24 VAL H H 8.18 0.02 1 178 24 24 VAL HA H 4.45 0.02 1 179 24 24 VAL HB H -0.15 0.02 1 180 24 24 VAL HG1 H 0.36 0.02 1 181 24 24 VAL C C 172.77 0.3 1 182 24 24 VAL CA C 59.17 0.3 1 183 24 24 VAL CB C 33.77 0.3 1 184 24 24 VAL CG1 C 18.67 0.3 1 185 24 24 VAL CG2 C 22.37 0.3 1 186 24 24 VAL N N 123.5 0.3 1 187 25 25 GLU H H 8.14 0.02 1 188 25 25 GLU HA H 4.59 0.02 1 189 25 25 GLU HB2 H 1.54 0.02 2 190 25 25 GLU HG2 H 1.9 0.02 2 191 25 25 GLU HG3 H 1.74 0.02 2 192 25 25 GLU C C 174.47 0.3 1 193 25 25 GLU CA C 53.77 0.3 1 194 25 25 GLU N N 126.9 0.3 1 195 26 26 VAL H H 9.11 0.02 1 196 26 26 VAL HA H 3.89 0.02 1 197 26 26 VAL HB H 1.21 0.02 1 198 26 26 VAL HG1 H -0.01 0.02 1 199 26 26 VAL HG2 H -0.07 0.02 1 200 26 26 VAL C C 174.67 0.3 1 201 26 26 VAL CA C 62.67 0.3 1 202 26 26 VAL CB C 31.47 0.3 1 203 26 26 VAL CG1 C 19.67 0.3 1 204 26 26 VAL CG2 C 19.77 0.3 1 205 26 26 VAL N N 129.3 0.3 1 206 27 27 MET H H 8.97 0.02 1 207 27 27 MET HA H 4.56 0.02 1 208 27 27 MET HB2 H 2.18 0.02 1 209 27 27 MET HE H 1.52 0.02 1 210 27 27 MET C C 174.77 0.3 1 211 27 27 MET CA C 54.07 0.3 1 212 27 27 MET CE C 17.27 0.3 1 213 27 27 MET N N 122.8 0.3 1 214 28 28 ASN H H 7.98 0.02 1 215 28 28 ASN HA H 4.93 0.02 1 216 28 28 ASN HB2 H 3.37 0.02 2 217 28 28 ASN HB3 H 2.6 0.02 2 218 28 28 ASN HD21 H 7.73 0.02 1 219 28 28 ASN HD22 H 6.56 0.02 1 220 28 28 ASN C C 175.57 0.3 1 221 28 28 ASN CA C 50.67 0.3 1 222 28 28 ASN CB C 37.17 0.3 1 223 28 28 ASN N N 117.3 0.3 1 224 28 28 ASN ND2 N 111.7 0.3 1 225 29 29 HIS H H 8.75 0.02 1 226 29 29 HIS HA H 5.13 0.02 1 227 29 29 HIS HB2 H 3.42 0.02 2 228 29 29 HIS HB3 H 2.91 0.02 2 229 29 29 HIS CA C 53.97 0.3 1 230 29 29 HIS CB C 29.47 0.3 1 231 29 29 HIS N N 123.5 0.3 1 232 30 30 GLY H H 8.29 0.02 1 233 30 30 GLY HA2 H 4.51 0.02 2 234 30 30 GLY HA3 H 4.03 0.02 2 235 30 30 GLY C C 173.37 0.3 1 236 30 30 GLY CA C 43.97 0.3 1 237 30 30 GLY N N 109 0.3 1 238 31 31 THR H H 8.1 0.02 1 239 31 31 THR HA H 4.24 0.02 1 240 31 31 THR HB H 4.21 0.02 1 241 31 31 THR HG2 H 1.17 0.02 1 242 31 31 THR C C 174.67 0.3 1 243 31 31 THR CA C 61.97 0.3 1 244 31 31 THR CB C 69.77 0.3 1 245 31 31 THR CG2 C 19.27 0.3 1 246 31 31 THR N N 105.9 0.3 1 247 32 32 GLU H H 7.6 0.02 1 248 32 32 GLU HA H 4.83 0.02 1 249 32 32 GLU HB2 H 1.45 0.02 2 250 32 32 GLU HG2 H 2.2 0.02 2 251 32 32 GLU HG3 H 2.03 0.02 2 252 32 32 GLU C C 174.17 0.3 1 253 32 32 GLU CA C 52.77 0.3 1 254 32 32 GLU CB C 27.77 0.3 1 255 32 32 GLU N N 120.3 0.3 1 256 33 33 PRO HA H 4.12 0.02 1 257 33 33 PRO HB2 H 2.03 0.02 2 258 33 33 PRO HB3 H 1.97 0.02 2 259 33 33 PRO HG2 H 1.27 0.02 1 260 33 33 PRO HD2 H 3.73 0.02 2 261 33 33 PRO HD3 H 3.55 0.02 2 262 33 33 PRO C C 176.07 0.3 1 263 33 33 PRO CA C 62.87 0.3 1 264 33 33 PRO CB C 36.47 0.3 1 265 33 33 PRO CD C 50.57 0.3 1 266 34 34 LEU H H 8.35 0.02 1 267 34 34 LEU HA H 4.43 0.02 1 268 34 34 LEU HB2 H 1.86 0.02 2 269 34 34 LEU HB3 H 1.53 0.02 2 270 34 34 LEU HG H 1.87 0.02 1 271 34 34 LEU HD1 H 0.73 0.02 1 272 34 34 LEU C C 175.77 0.3 1 273 34 34 LEU CA C 54.27 0.3 1 274 34 34 LEU CB C 41.67 0.3 1 275 34 34 LEU CG C 27.27 0.3 1 276 34 34 LEU CD1 C 24.67 0.3 1 277 34 34 LEU N N 123 0.3 1 278 35 35 ASN H H 8.81 0.02 1 279 35 35 ASN HA H 4.81 0.02 1 280 35 35 ASN HB2 H 2.74 0.02 2 281 35 35 ASN HB3 H 2.43 0.02 2 282 35 35 ASN HD21 H 7.31 0.02 1 283 35 35 ASN HD22 H 6.63 0.02 1 284 35 35 ASN C C 174.77 0.3 1 285 35 35 ASN CA C 51.57 0.3 1 286 35 35 ASN CB C 37.97 0.3 1 287 35 35 ASN N N 123.5 0.3 1 288 35 35 ASN ND2 N 110.7 0.3 1 289 36 36 GLY H H 8.25 0.02 1 290 36 36 GLY HA2 H 4.11 0.02 2 291 36 36 GLY HA3 H 3.31 0.02 2 292 36 36 GLY CA C 43.97 0.3 1 293 36 36 GLY N N 113.5 0.3 1 294 37 37 TRP H H 7.69 0.02 1 295 37 37 TRP HA H 4.9 0.02 1 296 37 37 TRP HZ2 H 7.23 0.02 1 297 37 37 TRP HH2 H 6.75 0.02 1 298 37 37 TRP C C 174.87 0.3 1 299 37 37 TRP CA C 55.67 0.3 1 300 37 37 TRP CZ2 C 114.57 0.3 1 301 37 37 TRP N N 112.6 0.3 1 302 38 38 ALA H H 8.5 0.02 1 303 38 38 ALA HA H 5.29 0.02 1 304 38 38 ALA HB H 1.13 0.02 1 305 38 38 ALA C C 175.97 0.3 1 306 38 38 ALA CA C 51.57 0.3 1 307 38 38 ALA CB C 22.37 0.3 1 308 38 38 ALA N N 120.3 0.3 1 309 39 39 VAL H H 9.6 0.02 1 310 39 39 VAL HA H 5.3 0.02 1 311 39 39 VAL HB H 2.22 0.02 1 312 39 39 VAL HG1 H 1.44 0.02 1 313 39 39 VAL HG2 H 0.9 0.02 1 314 39 39 VAL C C 174.07 0.3 1 315 39 39 VAL CA C 60.27 0.3 1 316 39 39 VAL CB C 35.07 0.3 1 317 39 39 VAL CG1 C 23.27 0.3 1 318 39 39 VAL N N 121.6 0.3 1 319 40 40 GLN H H 8.57 0.02 1 320 40 40 GLN HA H 6.04 0.02 1 321 40 40 GLN HB2 H 2.34 0.02 2 322 40 40 GLN HB3 H 2.12 0.02 2 323 40 40 GLN HG2 H 1.87 0.02 1 324 40 40 GLN HE21 H 7.26 0.02 1 325 40 40 GLN HE22 H 6.56 0.02 1 326 40 40 GLN C C 175.47 0.3 1 327 40 40 GLN CA C 53.77 0.3 1 328 40 40 GLN CG C 33.97 0.3 1 329 40 40 GLN N N 124.5 0.3 1 330 40 40 GLN NE2 N 111.4 0.3 1 331 41 41 TRP H H 8.67 0.02 1 332 41 41 TRP HA H 5.02 0.02 1 333 41 41 TRP HB2 H 3.48 0.02 2 334 41 41 TRP HB3 H 3.15 0.02 2 335 41 41 TRP HZ2 H 6.59 0.02 1 336 41 41 TRP HH2 H 6.29 0.02 1 337 41 41 TRP C C 171.77 0.3 1 338 41 41 TRP CA C 56.97 0.3 1 339 41 41 TRP CB C 32.27 0.3 1 340 41 41 TRP CZ2 C 114.47 0.3 1 341 41 41 TRP N N 123.8 0.3 1 342 42 42 GLN H H 9.42 0.02 1 343 42 42 GLN HA H 4.86 0.02 1 344 42 42 GLN HB2 H 2.19 0.02 2 345 42 42 GLN HB3 H 1.89 0.02 2 346 42 42 GLN HE21 H 7.39 0.02 1 347 42 42 GLN HE22 H 6.66 0.02 1 348 42 42 GLN C C 173.77 0.3 1 349 42 42 GLN CA C 51.87 0.3 1 350 42 42 GLN N N 121 0.3 1 351 42 42 GLN NE2 N 110.9 0.3 1 352 43 43 PRO HA H 4.42 0.02 1 353 43 43 PRO HG2 H 1.84 0.02 2 354 43 43 PRO HG3 H 1.22 0.02 2 355 43 43 PRO HD2 H 3.51 0.02 2 356 43 43 PRO HD3 H 3.15 0.02 2 357 43 43 PRO C C 176.37 0.3 1 358 43 43 PRO CA C 62.37 0.3 1 359 43 43 PRO CD C 50.47 0.3 1 360 44 44 GLY H H 8.94 0.02 1 361 44 44 GLY HA2 H 3.89 0.02 2 362 44 44 GLY HA3 H 3.56 0.02 2 363 44 44 GLY C C 173.77 0.3 1 364 44 44 GLY CA C 44.27 0.3 1 365 44 44 GLY N N 107.5 0.3 1 366 45 45 GLY H H 8.72 0.02 1 367 45 45 GLY HA2 H 3.87 0.02 2 368 45 45 GLY HA3 H 3.67 0.02 2 369 45 45 GLY C C 175.77 0.3 1 370 45 45 GLY CA C 46.67 0.3 1 371 45 45 GLY N N 108.5 0.3 1 372 46 46 GLY H H 8.88 0.02 1 373 46 46 GLY HA2 H 4.43 0.02 2 374 46 46 GLY HA3 H 3.6 0.02 2 375 46 46 GLY C C 174.27 0.3 1 376 46 46 GLY CA C 45.37 0.3 1 377 46 46 GLY N N 114.4 0.3 1 378 47 47 THR H H 7.93 0.02 1 379 47 47 THR HA H 5.39 0.02 1 380 47 47 THR HB H 4.39 0.02 1 381 47 47 THR HG2 H 1.34 0.02 1 382 47 47 THR CA C 61.37 0.3 1 383 47 47 THR CB C 69.17 0.3 1 384 47 47 THR CG2 C 21.97 0.3 1 385 47 47 THR N N 119.3 0.3 1 386 48 48 THR H H 8.56 0.02 1 387 48 48 THR HA H 4.45 0.02 1 388 48 48 THR HB H 3.84 0.02 1 389 48 48 THR HG2 H 1.09 0.02 1 390 48 48 THR C C 173.87 0.3 1 391 48 48 THR CA C 60.87 0.3 1 392 48 48 THR CB C 70.97 0.3 1 393 48 48 THR CG2 C 21.37 0.3 1 394 48 48 THR N N 123.2 0.3 1 395 49 49 LEU H H 9.27 0.02 1 396 49 49 LEU HA H 4.16 0.02 1 397 49 49 LEU HB2 H 1.37 0.02 2 398 49 49 LEU HB3 H 1.46 0.02 2 399 49 49 LEU HG H 1.4 0.02 1 400 49 49 LEU HD1 H 0.6 0.02 1 401 49 49 LEU HD2 H 0.25 0.02 1 402 49 49 LEU C C 176.97 0.3 1 403 49 49 LEU CA C 57.37 0.3 1 404 49 49 LEU CB C 41.77 0.3 1 405 49 49 LEU CG C 27.27 0.3 1 406 49 49 LEU CD1 C 24.67 0.3 1 407 49 49 LEU CD2 C 24.97 0.3 1 408 49 49 LEU N N 130.9 0.3 1 409 50 50 GLY H H 9.05 0.02 1 410 50 50 GLY HA2 H 4.24 0.02 2 411 50 50 GLY HA3 H 3.57 0.02 2 412 50 50 GLY C C 173.67 0.3 1 413 50 50 GLY CA C 44.67 0.3 1 414 50 50 GLY N N 111.6 0.3 1 415 51 51 GLY H H 7.75 0.02 1 416 51 51 GLY HA2 H 4.07 0.02 2 417 51 51 GLY HA3 H 3.82 0.02 2 418 51 51 GLY C C 172.07 0.3 1 419 51 51 GLY CA C 45.67 0.3 1 420 51 51 GLY N N 110.2 0.3 1 421 52 52 VAL H H 8.12 0.02 1 422 52 52 VAL HA H 4.87 0.02 1 423 52 52 VAL HB H 1.86 0.02 1 424 52 52 VAL HG1 H 0.88 0.02 1 425 52 52 VAL HG2 H 0.75 0.02 1 426 52 52 VAL C C 175.37 0.3 1 427 52 52 VAL CA C 60.47 0.3 1 428 52 52 VAL CB C 34.77 0.3 1 429 52 52 VAL CG1 C 21.37 0.3 1 430 52 52 VAL CG2 C 20.07 0.3 1 431 52 52 VAL N N 120.1 0.3 1 432 53 53 TRP H H 8.79 0.02 1 433 53 53 TRP HA H 5.27 0.02 1 434 53 53 TRP HB2 H 3.38 0.02 2 435 53 53 TRP HB3 H 3.12 0.02 2 436 53 53 TRP HZ2 H 7.3 0.02 1 437 53 53 TRP C C 175.07 0.3 1 438 53 53 TRP CA C 55.37 0.3 1 439 53 53 TRP CB C 30.87 0.3 1 440 53 53 TRP CZ2 C 114.67 0.3 1 441 53 53 TRP N N 125.1 0.3 1 442 54 54 ASN H H 9.33 0.02 1 443 54 54 ASN HA H 4.29 0.02 1 444 54 54 ASN HB2 H 3.68 0.02 2 445 54 54 ASN HB3 H 3.36 0.02 2 446 54 54 ASN HD21 H 7.86 0.02 1 447 54 54 ASN HD22 H 7.11 0.02 1 448 54 54 ASN C C 172.57 0.3 1 449 54 54 ASN CA C 54.77 0.3 1 450 54 54 ASN CB C 37.27 0.3 1 451 54 54 ASN N N 114.7 0.3 1 452 54 54 ASN ND2 N 113.7 0.3 1 453 55 55 GLY H H 7.21 0.02 1 454 55 55 GLY HA2 H 4.32 0.02 1 455 55 55 GLY C C 170.87 0.3 1 456 55 55 GLY CA C 44.67 0.3 1 457 55 55 GLY N N 100 0.3 1 458 56 56 SER H H 8.68 0.02 1 459 56 56 SER HA H 4.65 0.02 1 460 56 56 SER HB2 H 3.32 0.02 2 461 56 56 SER HB3 H 3.29 0.02 2 462 56 56 SER C C 173.87 0.3 1 463 56 56 SER CA C 55.97 0.3 1 464 56 56 SER CB C 64.97 0.3 1 465 56 56 SER N N 115 0.3 1 466 57 57 LEU H H 8.89 0.02 1 467 57 57 LEU HA H 4.84 0.02 1 468 57 57 LEU HB2 H 1.71 0.02 2 469 57 57 LEU HB3 H 1.17 0.02 2 470 57 57 LEU HG H 0.84 0.02 1 471 57 57 LEU HD1 H 0.63 0.02 1 472 57 57 LEU HD2 H 0.38 0.02 1 473 57 57 LEU C C 176.57 0.3 1 474 57 57 LEU CA C 55.17 0.3 1 475 57 57 LEU CB C 44.67 0.3 1 476 57 57 LEU CG C 28.97 0.3 1 477 57 57 LEU CD1 C 25.87 0.3 1 478 57 57 LEU CD2 C 27.77 0.3 1 479 57 57 LEU N N 131.6 0.3 1 480 58 58 THR H H 9.11 0.02 1 481 58 58 THR HA H 4.34 0.02 1 482 58 58 THR HB H 3.88 0.02 1 483 58 58 THR HG2 H 0.48 0.02 1 484 58 58 THR C C 172.87 0.3 1 485 58 58 THR CA C 61.87 0.3 1 486 58 58 THR CB C 71.57 0.3 1 487 58 58 THR CG2 C 21.57 0.3 1 488 58 58 THR N N 121.5 0.3 1 489 59 59 SER H H 8.57 0.02 1 490 59 59 SER HA H 4.73 0.02 1 491 59 59 SER HB2 H 3.72 0.02 2 492 59 59 SER HB3 H 3.62 0.02 2 493 59 59 SER C C 174.47 0.3 1 494 59 59 SER CA C 57.37 0.3 1 495 59 59 SER CB C 63.67 0.3 1 496 59 59 SER N N 119.6 0.3 1 497 60 60 GLY H H 8.56 0.02 1 498 60 60 GLY HA2 H 4.31 0.02 2 499 60 60 GLY HA3 H 3.63 0.02 2 500 60 60 GLY C C 175.57 0.3 1 501 60 60 GLY CA C 44.17 0.3 1 502 60 60 GLY N N 112.6 0.3 1 503 61 61 SER H H 8.6 0.02 1 504 61 61 SER HA H 4.74 0.02 1 505 61 61 SER HB2 H 3.53 0.02 2 506 61 61 SER HB3 H 3.47 0.02 2 507 61 61 SER C C 174.37 0.3 1 508 61 61 SER CA C 59.87 0.3 1 509 61 61 SER CB C 65.37 0.3 1 510 61 61 SER N N 118.1 0.3 1 511 62 62 ASP H H 8.08 0.02 1 512 62 62 ASP HA H 4.46 0.02 1 513 62 62 ASP HB2 H 2.92 0.02 2 514 62 62 ASP HB3 H 2.47 0.02 2 515 62 62 ASP C C 176.67 0.3 1 516 62 62 ASP CA C 52.77 0.3 1 517 62 62 ASP CB C 39.77 0.3 1 518 62 62 ASP N N 119.8 0.3 1 519 63 63 GLY H H 7.83 0.02 1 520 63 63 GLY HA2 H 4.23 0.02 2 521 63 63 GLY HA3 H 3.62 0.02 2 522 63 63 GLY C C 174.57 0.3 1 523 63 63 GLY CA C 45.07 0.3 1 524 63 63 GLY N N 107.3 0.3 1 525 64 64 THR H H 7.55 0.02 1 526 64 64 THR HA H 4.61 0.02 1 527 64 64 THR HB H 3.91 0.02 1 528 64 64 THR HG2 H 0.9 0.02 1 529 64 64 THR CA C 58.37 0.3 1 530 64 64 THR CB C 72.27 0.3 1 531 64 64 THR CG2 C 19.27 0.3 1 532 64 64 THR N N 111.3 0.3 1 533 65 65 VAL H H 8.57 0.02 1 534 65 65 VAL HA H 4.56 0.02 1 535 65 65 VAL HB H 1.22 0.02 1 536 65 65 VAL HG1 H 0.37 0.02 1 537 65 65 VAL HG2 H -0.65 0.02 1 538 65 65 VAL C C 173.87 0.3 1 539 65 65 VAL CA C 59.67 0.3 1 540 65 65 VAL CB C 33.67 0.3 1 541 65 65 VAL CG1 C 21.57 0.3 1 542 65 65 VAL CG2 C 16.27 0.3 1 543 65 65 VAL N N 117.5 0.3 1 544 66 66 THR H H 8.2 0.02 1 545 66 66 THR HA H 5.24 0.02 1 546 66 66 THR HB H 3.61 0.02 1 547 66 66 THR HG2 H 0.91 0.02 1 548 66 66 THR C C 173.67 0.3 1 549 66 66 THR CA C 60.87 0.3 1 550 66 66 THR CB C 71.17 0.3 1 551 66 66 THR CG2 C 21.00 0.3 1 552 66 66 THR N N 116.4 0.3 1 553 67 67 VAL H H 9.47 0.02 1 554 67 67 VAL HA H 4.58 0.02 1 555 67 67 VAL HB H 1.48 0.02 1 556 67 67 VAL HG1 H 0.48 0.02 1 557 67 67 VAL HG2 H -0.3 0.02 1 558 67 67 VAL C C 174.37 0.3 1 559 67 67 VAL CA C 60.57 0.3 1 560 67 67 VAL CB C 33.97 0.3 1 561 67 67 VAL CG1 C 24.97 0.3 1 562 67 67 VAL CG2 C 19.97 0.3 1 563 67 67 VAL N N 127.3 0.3 1 564 68 68 ARG H H 8.35 0.02 1 565 68 68 ARG HA H 4.83 0.02 1 566 68 68 ARG HB2 H 1.46 0.02 2 567 68 68 ARG C C 174.57 0.3 1 568 68 68 ARG CA C 53.07 0.3 1 569 68 68 ARG N N 125.2 0.3 1 570 69 69 ASN H H 6.21 0.02 1 571 69 69 ASN HA H 4.29 0.02 1 572 69 69 ASN HB2 H 3.65 0.02 2 573 69 69 ASN HB3 H 3.36 0.02 2 574 69 69 ASN HD21 H 6.93 0.02 1 575 69 69 ASN HD22 H 6.61 0.02 1 576 69 69 ASN C C 174.27 0.3 1 577 69 69 ASN CA C 54.77 0.3 1 578 69 69 ASN CB C 37.17 0.3 1 579 69 69 ASN N N 113.4 0.3 1 580 69 69 ASN ND2 N 113.9 0.3 1 581 70 70 VAL H H 7.99 0.02 1 582 70 70 VAL HA H 4.4 0.02 1 583 70 70 VAL HB H 2.32 0.02 1 584 70 70 VAL HG1 H 0.56 0.02 1 585 70 70 VAL HG2 H 0.33 0.02 1 586 70 70 VAL C C 177.67 0.3 1 587 70 70 VAL CA C 59.57 0.3 1 588 70 70 VAL CB C 31.77 0.3 1 589 70 70 VAL CG1 C 21.47 0.3 1 590 70 70 VAL CG2 C 18.67 0.3 1 591 70 70 VAL N N 111.4 0.3 1 592 71 71 ASP H H 8.3 0.02 1 593 71 71 ASP HA H 4.21 0.02 1 594 71 71 ASP HB2 H 2.66 0.02 2 595 71 71 ASP HB3 H 2.62 0.02 2 596 71 71 ASP C C 179.77 0.3 1 597 71 71 ASP CA C 58.47 0.3 1 598 71 71 ASP CB C 40.27 0.3 1 599 71 71 ASP N N 120 0.3 1 600 72 72 HIS H H 7.89 0.02 1 601 72 72 HIS HA H 4.52 0.02 1 602 72 72 HIS HB2 H 3.36 0.02 2 603 72 72 HIS HB3 H 2.99 0.02 2 604 72 72 HIS HD2 H 7.08 0.02 1 605 72 72 HIS HE1 H 7.79 0.02 1 606 72 72 HIS CA C 57.77 0.3 1 607 72 72 HIS CB C 29.77 0.3 1 608 72 72 HIS CD2 C 119.17 0.3 1 609 72 72 HIS CE1 C 139.57 0.3 1 610 72 72 HIS N N 127.3 0.3 1 611 73 73 ASN H H 6.85 0.02 1 612 73 73 ASN HA H 5 0.02 1 613 73 73 ASN HB2 H 3.36 0.02 2 614 73 73 ASN HB3 H 2.57 0.02 2 615 73 73 ASN HD21 H 7.89 0.02 1 616 73 73 ASN HD22 H 7.75 0.02 1 617 73 73 ASN C C 173.47 0.3 1 618 73 73 ASN CA C 50.57 0.3 1 619 73 73 ASN CB C 36.97 0.3 1 620 73 73 ASN N N 117.2 0.3 1 621 73 73 ASN ND2 N 109.4 0.3 1 622 74 74 ARG H H 6.76 0.02 1 623 74 74 ARG HA H 5.04 0.02 1 624 74 74 ARG C C 175.07 0.3 1 625 74 74 ARG CA C 59.67 0.3 1 626 74 74 ARG N N 117.6 0.3 1 627 75 75 VAL H H 7.85 0.02 1 628 75 75 VAL HA H 4.74 0.02 1 629 75 75 VAL HB H 1.89 0.02 1 630 75 75 VAL HG1 H 0.92 0.02 1 631 75 75 VAL HG2 H 0.75 0.02 1 632 75 75 VAL C C 176.67 0.3 1 633 75 75 VAL CA C 61.17 0.3 1 634 75 75 VAL CB C 31.87 0.3 1 635 75 75 VAL CG1 C 21.47 0.3 1 636 75 75 VAL CG2 C 21.47 0.3 1 637 75 75 VAL N N 115.1 0.3 1 638 76 76 VAL H H 7.75 0.02 1 639 76 76 VAL HA H 4.68 0.02 1 640 76 76 VAL CA C 57.37 0.3 1 641 76 76 VAL N N 127 0.3 1 642 77 77 PRO HD2 H 3.5 0.02 1 643 77 77 PRO N N 127.4 0.3 1 644 78 78 PRO C C 177.17 0.3 1 645 78 78 PRO CA C 63.97 0.3 1 646 79 79 ASP H H 8.37 0.02 1 647 79 79 ASP HA H 4.43 0.02 1 648 79 79 ASP HB2 H 2.91 0.02 2 649 79 79 ASP HB3 H 2.72 0.02 2 650 79 79 ASP C C 174.97 0.3 1 651 79 79 ASP CA C 56.47 0.3 1 652 79 79 ASP N N 121 0.3 1 653 80 80 GLY H H 8.17 0.02 1 654 80 80 GLY HA2 H 4.51 0.02 2 655 80 80 GLY HA3 H 3.47 0.02 2 656 80 80 GLY C C 172.37 0.3 1 657 80 80 GLY CA C 43.77 0.3 1 658 80 80 GLY N N 107.2 0.3 1 659 81 81 SER H H 8.07 0.02 1 660 81 81 SER HA H 5.55 0.02 1 661 81 81 SER HB2 H 3.68 0.02 2 662 81 81 SER HB3 H 3.62 0.02 2 663 81 81 SER C C 173.57 0.3 1 664 81 81 SER CA C 56.37 0.3 1 665 81 81 SER CB C 67.07 0.3 1 666 81 81 SER N N 111.3 0.3 1 667 82 82 VAL H H 8.45 0.02 1 668 82 82 VAL HA H 4.71 0.02 1 669 82 82 VAL HB H 2.43 0.02 1 670 82 82 VAL HG1 H 1.02 0.02 1 671 82 82 VAL HG2 H 0.67 0.02 1 672 82 82 VAL C C 173.97 0.3 1 673 82 82 VAL CA C 59.87 0.3 1 674 82 82 VAL CB C 35.47 0.3 1 675 82 82 VAL CG1 C 22.67 0.3 1 676 82 82 VAL CG2 C 18.77 0.3 1 677 82 82 VAL N N 114.1 0.3 1 678 83 83 THR H H 8.02 0.02 1 679 83 83 THR HA H 5.55 0.02 1 680 83 83 THR HB H 3.81 0.02 1 681 83 83 THR HG2 H 0.86 0.02 1 682 83 83 THR C C 174.27 0.3 1 683 83 83 THR CA C 60.27 0.3 1 684 83 83 THR CB C 72.17 0.3 1 685 83 83 THR CG2 C 18.07 0.3 1 686 83 83 THR N N 113.5 0.3 1 687 84 84 PHE H H 8.58 0.02 1 688 84 84 PHE HA H 5.13 0.02 1 689 84 84 PHE HB2 H 3.59 0.02 2 690 84 84 PHE HB3 H 2.87 0.02 2 691 84 84 PHE HD1 H 6.88 0.02 1 692 84 84 PHE C C 172.37 0.3 1 693 84 84 PHE CA C 55.77 0.3 1 694 84 84 PHE CB C 41.17 0.3 1 695 84 84 PHE CD1 C 130.87 0.3 1 696 84 84 PHE N N 120.3 0.3 1 697 85 85 GLY H H 7.58 0.02 1 698 85 85 GLY HA2 H 4.51 0.02 1 699 85 85 GLY C C 170.57 0.3 1 700 85 85 GLY CA C 43.07 0.3 1 701 85 85 GLY N N 106.5 0.3 1 702 86 86 PHE H H 7.21 0.02 1 703 86 86 PHE HA H 4.93 0.02 1 704 86 86 PHE HB2 H 3.2 0.02 2 705 86 86 PHE HB3 H 3.06 0.02 2 706 86 86 PHE HD1 H 6.63 0.02 1 707 86 86 PHE C C 174.17 0.3 1 708 86 86 PHE CA C 56.17 0.3 1 709 86 86 PHE CB C 41.27 0.3 1 710 86 86 PHE CD1 C 132.27 0.3 1 711 86 86 PHE N N 112.3 0.3 1 712 87 87 THR H H 8.36 0.02 1 713 87 87 THR HA H 5.07 0.02 1 714 87 87 THR HB H 4.28 0.02 1 715 87 87 THR HG2 H 1.37 0.02 1 716 87 87 THR C C 173.27 0.3 1 717 87 87 THR CA C 60.07 0.3 1 718 87 87 THR CB C 70.27 0.3 1 719 87 87 THR CG2 C 18.67 0.3 1 720 87 87 THR N N 111.5 0.3 1 721 88 88 ALA H H 8.56 0.02 1 722 88 88 ALA HA H 5 0.02 1 723 88 88 ALA HB H 0.61 0.02 1 724 88 88 ALA C C 177.87 0.3 1 725 88 88 ALA CA C 50.97 0.3 1 726 88 88 ALA CB C 23.27 0.3 1 727 88 88 ALA N N 124.3 0.3 1 728 89 89 THR H H 8.48 0.02 1 729 89 89 THR HA H 5 0.02 1 730 89 89 THR HB H 4.28 0.02 1 731 89 89 THR HG2 H 1.37 0.02 1 732 89 89 THR C C 174.07 0.3 1 733 89 89 THR CA C 60.87 0.3 1 734 89 89 THR CB C 71.57 0.3 1 735 89 89 THR CG2 C 18.77 0.3 1 736 89 89 THR N N 114.3 0.3 1 737 90 90 SER H H 8.01 0.02 1 738 90 90 SER HA H 5.21 0.02 1 739 90 90 SER HB2 H 4.07 0.02 2 740 90 90 SER HB3 H 3.54 0.02 2 741 90 90 SER C C 174.87 0.3 1 742 90 90 SER CA C 56.77 0.3 1 743 90 90 SER CB C 67.07 0.3 1 744 90 90 SER N N 118.1 0.3 1 745 91 91 THR H H 9.51 0.02 1 746 91 91 THR HA H 4.5 0.02 1 747 91 91 THR HB H 4.55 0.02 1 748 91 91 THR HG2 H 1.16 0.02 1 749 91 91 THR C C 174.37 0.3 1 750 91 91 THR CA C 60.67 0.3 1 751 91 91 THR CB C 68.27 0.3 1 752 91 91 THR CG2 C 21.37 0.3 1 753 91 91 THR N N 115.8 0.3 1 754 92 92 GLY H H 8.31 0.02 1 755 92 92 GLY HA2 H 4.52 0.02 2 756 92 92 GLY HA3 H 4.39 0.02 2 757 92 92 GLY C C 174.67 0.3 1 758 92 92 GLY CA C 44.57 0.3 1 759 92 92 GLY N N 109.2 0.3 1 760 93 93 ASN H H 8.23 0.02 1 761 93 93 ASN HA H 5 0.02 1 762 93 93 ASN HB2 H 2.82 0.02 2 763 93 93 ASN HB3 H 2.77 0.02 2 764 93 93 ASN HD21 H 7.68 0.02 1 765 93 93 ASN HD22 H 6.9 0.02 1 766 93 93 ASN C C 175.47 0.3 1 767 93 93 ASN CA C 51.87 0.3 1 768 93 93 ASN CB C 36.67 0.3 1 769 93 93 ASN N N 119.8 0.3 1 770 93 93 ASN ND2 N 112.6 0.3 1 771 94 94 ASP H H 7.68 0.02 1 772 94 94 ASP HA H 3.87 0.02 1 773 94 94 ASP C C 173.67 0.3 1 774 94 94 ASP CA C 55.17 0.3 1 775 94 94 ASP N N 125.3 0.3 1 776 95 95 PHE H H 7.87 0.02 1 777 95 95 PHE HA H 4.37 0.02 1 778 95 95 PHE HB2 H 2.85 0.02 2 779 95 95 PHE HB3 H 2.74 0.02 2 780 95 95 PHE HD1 H 7.06 0.02 1 781 95 95 PHE C C 174.27 0.3 1 782 95 95 PHE CA C 56.07 0.3 1 783 95 95 PHE CB C 39.27 0.3 1 784 95 95 PHE CD1 C 131.47 0.3 1 785 95 95 PHE N N 118.6 0.3 1 786 96 96 PRO HA H 4.33 0.02 1 787 96 96 PRO C C 176.77 0.3 1 788 96 96 PRO CA C 62.97 0.3 1 789 97 97 VAL H H 8.72 0.02 1 790 97 97 VAL HA H 3.75 0.02 1 791 97 97 VAL HB H 1.8 0.02 1 792 97 97 VAL HG1 H 0.86 0.02 1 793 97 97 VAL C C 176.07 0.3 1 794 97 97 VAL CA C 64.37 0.3 1 795 97 97 VAL CB C 32.67 0.3 1 796 97 97 VAL CG1 C 21.27 0.3 1 797 97 97 VAL N N 121.3 0.3 1 798 98 98 ASP H H 8.23 0.02 1 799 98 98 ASP HA H 4.63 0.02 1 800 98 98 ASP HB2 H 2.69 0.02 1 801 98 98 ASP C C 174.77 0.3 1 802 98 98 ASP CA C 53.27 0.3 1 803 98 98 ASP CB C 41.27 0.3 1 804 98 98 ASP N N 120.5 0.3 1 805 99 99 SER H H 8.21 0.02 1 806 99 99 SER HA H 4.4 0.02 1 807 99 99 SER HB2 H 3.85 0.02 2 808 99 99 SER HB3 H 3.78 0.02 2 809 99 99 SER C C 173.47 0.3 1 810 99 99 SER CA C 57.67 0.3 1 811 99 99 SER CB C 63.97 0.3 1 812 99 99 SER N N 115.3 0.3 1 813 100 100 ILE H H 8.44 0.02 1 814 100 100 ILE HA H 4.81 0.02 1 815 100 100 ILE HB H 1.38 0.02 1 816 100 100 ILE HG2 H 0.86 0.02 1 817 100 100 ILE HD1 H 0.34 0.02 1 818 100 100 ILE C C 174.37 0.3 1 819 100 100 ILE CA C 60.17 0.3 1 820 100 100 ILE CB C 40.37 0.3 1 821 100 100 ILE CG2 C 15.27 0.3 1 822 100 100 ILE N N 122.4 0.3 1 823 101 101 GLY H H 8.33 0.02 1 824 101 101 GLY HA2 H 4.54 0.02 2 825 101 101 GLY HA3 H 3.89 0.02 2 826 101 101 GLY C C 171.97 0.3 1 827 101 101 GLY CA C 44.57 0.3 1 828 101 101 GLY N N 113.4 0.3 1 829 102 102 CYS H H 8.67 0.02 1 830 102 102 CYS HA H 5.55 0.02 1 831 102 102 CYS HB2 H 3.22 0.02 2 832 102 102 CYS HB3 H 3.09 0.02 2 833 102 102 CYS CA C 55.87 0.3 1 834 102 102 CYS CB C 43.97 0.3 1 835 102 102 CYS N N 119 0.3 1 836 103 103 VAL H H 9.06 0.02 1 837 103 103 VAL HA H 4.45 0.02 1 838 103 103 VAL HB H 2.01 0.02 1 839 103 103 VAL HG1 H 1.11 0.02 1 840 103 103 VAL HG2 H 0.77 0.02 1 841 103 103 VAL C C 174.37 0.3 1 842 103 103 VAL CA C 60.57 0.3 1 843 103 103 VAL CB C 35.37 0.3 1 844 103 103 VAL N N 124.1 0.3 1 845 104 104 ALA H H 8.43 0.02 1 846 104 104 ALA HA H 4.75 0.02 1 847 104 104 ALA HB H 1.32 0.02 1 848 104 104 ALA C C 175.47 0.3 1 849 104 104 ALA CA C 49.57 0.3 1 850 104 104 ALA N N 128.3 0.3 1 stop_ save_ save_assigned_chem_shift_list_ScLPMO10C _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TopSpin $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D CBCA(CO)NH' '3D CBCANH' stop_ loop_ _Sample_label $15N-ScLPMO10C $13C15N-ScLPMO10C stop_ _Sample_conditions_label $sample_conditions_CelS2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ScLPMO10C _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 1 1 HIS C C 176.75 0.3 1 2 1 1 HIS CA C 61.05 0.3 1 3 1 1 HIS CB C 38.55 0.3 1 4 2 2 GLY H H 8.42 0.02 1 5 2 2 GLY C C 173.35 0.3 1 6 2 2 GLY CA C 44.95 0.3 1 7 2 2 GLY N N 114.2 0.3 1 8 3 3 VAL H H 8.09 0.02 1 9 3 3 VAL C C 175.75 0.3 1 10 3 3 VAL CA C 61.85 0.3 1 11 3 3 VAL CB C 32.75 0.3 1 12 3 3 VAL N N 120.6 0.3 1 13 4 4 ALA H H 8.35 0.02 1 14 4 4 ALA C C 174.15 0.3 1 15 4 4 ALA CA C 53.75 0.3 1 16 4 4 ALA CB C 21.85 0.3 1 17 4 4 ALA N N 127.9 0.3 1 18 7 7 PRO C C 180.55 0.3 1 19 7 7 PRO CA C 64.65 0.3 1 20 7 7 PRO CB C 35.85 0.3 1 21 8 8 GLY H H 9.74 0.02 1 22 8 8 GLY C C 176.55 0.3 1 23 8 8 GLY CA C 45.14 0.3 1 24 8 8 GLY N N 116.6 0.3 1 25 9 9 SER H H 7.87 0.02 1 26 9 9 SER C C 178.15 0.3 1 27 9 9 SER CA C 62.25 0.3 1 28 9 9 SER CB C 69.45 0.3 1 29 9 9 SER N N 120.5 0.3 1 30 10 10 ARG C C 175.45 0.3 1 31 11 11 THR H H 8.22 0.02 1 32 11 11 THR C C 177.25 0.3 1 33 11 11 THR CA C 67.55 0.3 1 34 11 11 THR N N 105.6 0.3 1 35 13 13 LEU C C 176.75 0.3 1 36 13 13 LEU CA C 56.23 0.3 1 37 13 13 LEU CB C 32.05 0.3 1 38 14 14 CYS H H 8.39 0.02 1 39 14 14 CYS C C 175.85 0.3 1 40 14 14 CYS CA C 56.15 0.3 1 41 14 14 CYS CB C 30.05 0.3 1 42 14 14 CYS N N 122.2 0.3 1 43 15 15 GLN H H 8.12 0.02 1 44 15 15 GLN C C 175.65 0.3 1 45 15 15 GLN CA C 62.15 0.3 1 46 15 15 GLN CB C 27.15 0.3 1 47 15 15 GLN N N 123.4 0.3 1 48 20 20 THR C C 176.65 0.3 1 49 20 20 THR CA C 63.45 0.3 1 50 21 21 GLY H H 8.4 0.02 1 51 21 21 GLY C C 177.45 0.3 1 52 21 21 GLY CA C 45.15 0.3 1 53 21 21 GLY N N 109.9 0.3 1 54 22 22 THR H H 8.13 0.02 1 55 22 22 THR C C 175.45 0.3 1 56 22 22 THR CA C 61.85 0.3 1 57 22 22 THR CB C 69.45 0.3 1 58 22 22 THR N N 110.9 0.3 1 59 23 23 GLY H H 7.97 0.02 1 60 23 23 GLY C C 175.15 0.3 1 61 23 23 GLY CA C 45.65 0.3 1 62 23 23 GLY N N 112.7 0.3 1 63 24 24 ALA H H 7.58 0.02 1 64 24 24 ALA C C 175.45 0.3 1 65 24 24 ALA CA C 53.65 0.3 1 66 24 24 ALA CB C 22.55 0.3 1 67 24 24 ALA N N 123.8 0.3 1 68 25 25 LEU H H 8.23 0.02 1 69 25 25 LEU C C 175.95 0.3 1 70 25 25 LEU CA C 55.95 0.3 1 71 25 25 LEU CB C 45.15 0.3 1 72 25 25 LEU N N 121.2 0.3 1 73 26 26 ASP H H 8.76 0.02 1 74 26 26 ASP C C 174.15 0.3 1 75 26 26 ASP CA C 54.35 0.3 1 76 26 26 ASP CB C 43.75 0.3 1 77 26 26 ASP N N 121.9 0.3 1 78 27 27 PRO C C 178.95 0.3 1 79 27 27 PRO CA C 66.05 0.3 1 80 27 27 PRO CB C 35.25 0.3 1 81 28 28 THR H H 8.15 0.02 1 82 28 28 THR C C 178.65 0.3 1 83 28 28 THR CA C 61.25 0.3 1 84 28 28 THR CB C 69.95 0.3 1 85 28 28 THR N N 105.5 0.3 1 86 29 29 ASN H H 9.85 0.02 1 87 29 29 ASN C C 177.45 0.3 1 88 29 29 ASN CA C 54.75 0.3 1 89 29 29 ASN CB C 42.45 0.3 1 90 29 29 ASN N N 129.3 0.3 1 91 30 30 PRO C C 178.85 0.3 1 92 30 30 PRO CA C 64.75 0.3 1 93 30 30 PRO CB C 34.45 0.3 1 94 31 31 ALA H H 7.12 0.02 1 95 31 31 ALA C C 180.45 0.3 1 96 31 31 ALA CA C 55.25 0.3 1 97 31 31 ALA CB C 18.95 0.3 1 98 31 31 ALA N N 124 0.3 1 99 32 32 CYS H H 8.5 0.02 1 100 32 32 CYS C C 175.65 0.3 1 101 32 32 CYS CB C 34.25 0.3 1 102 32 32 CYS N N 118.8 0.3 1 103 33 33 GLN H H 8.61 0.02 1 104 33 33 GLN C C 176.15 0.3 1 105 33 33 GLN CA C 62.25 0.3 1 106 33 33 GLN CB C 30.05 0.3 1 107 33 33 GLN N N 121.8 0.3 1 108 34 34 ALA H H 8.12 0.02 1 109 34 34 ALA CA C 56.25 0.3 1 110 34 34 ALA CB C 18.85 0.3 1 111 34 34 ALA N N 121.4 0.3 1 112 35 35 ALA C C 175.95 0.3 1 113 35 35 ALA CA C 54.85 0.3 1 114 35 35 ALA CB C 18.95 0.3 1 115 36 36 LEU H H 8.22 0.02 1 116 36 36 LEU C C 177.05 0.3 1 117 36 36 LEU CA C 57.35 0.3 1 118 36 36 LEU CB C 39.95 0.3 1 119 36 36 LEU N N 126.3 0.3 1 120 37 37 ASP H H 7.92 0.02 1 121 37 37 ASP C C 174.85 0.3 1 122 37 37 ASP CA C 60.15 0.3 1 123 37 37 ASP CB C 43.35 0.3 1 124 37 37 ASP N N 120.8 0.3 1 125 38 38 GLN H H 8.11 0.02 1 126 38 38 GLN C C 175.55 0.3 1 127 38 38 GLN CA C 61.55 0.3 1 128 38 38 GLN CB C 32.05 0.3 1 129 38 38 GLN N N 115.6 0.3 1 130 39 39 SER H H 8.15 0.02 1 131 39 39 SER C C 175.15 0.3 1 132 39 39 SER CA C 63.35 0.3 1 133 39 39 SER N N 113.1 0.3 1 134 40 40 GLY H H 7.42 0.02 1 135 40 40 GLY C C 175.35 0.3 1 136 40 40 GLY CA C 45.05 0.3 1 137 40 40 GLY N N 109.1 0.3 1 138 41 41 ALA H H 8.34 0.02 1 139 41 41 ALA C C 178.75 0.3 1 140 41 41 ALA CA C 55.35 0.3 1 141 41 41 ALA CB C 18.95 0.3 1 142 41 41 ALA N N 119.4 0.3 1 143 42 42 THR H H 7.36 0.02 1 144 42 42 THR C C 177.55 0.3 1 145 42 42 THR CA C 59.15 0.3 1 146 42 42 THR CB C 68.05 0.3 1 147 42 42 THR N N 121.6 0.3 1 148 48 48 PHE C C 174.85 0.3 1 149 48 48 PHE CA C 61.95 0.3 1 150 48 48 PHE CB C 38.75 0.3 1 151 49 49 ALA H H 7.99 0.02 1 152 49 49 ALA C C 175.45 0.3 1 153 49 49 ALA CA C 52.95 0.3 1 154 49 49 ALA CB C 19.25 0.3 1 155 49 49 ALA N N 124.9 0.3 1 156 50 50 VAL C C 177.25 0.3 1 157 50 50 VAL CA C 62.25 0.3 1 158 50 50 VAL CB C 32.55 0.3 1 159 51 51 LEU H H 8.14 0.02 1 160 51 51 LEU C C 174.55 0.3 1 161 51 51 LEU CA C 53.85 0.3 1 162 51 51 LEU CB C 41.15 0.3 1 163 51 51 LEU N N 122.6 0.3 1 164 52 52 ASP H H 7.7 0.02 1 165 52 52 ASP C C 176.35 0.3 1 166 52 52 ASP CA C 54.85 0.3 1 167 52 52 ASP CB C 38.75 0.3 1 168 52 52 ASP N N 118.3 0.3 1 169 53 53 SER H H 8.05 0.02 1 170 53 53 SER C C 175.65 0.3 1 171 53 53 SER CA C 62.15 0.3 1 172 53 53 SER N N 122.3 0.3 1 173 54 54 ASN H H 7.95 0.02 1 174 54 54 ASN C C 175.55 0.3 1 175 54 54 ASN CA C 55.65 0.3 1 176 54 54 ASN CB C 39.05 0.3 1 177 54 54 ASN N N 122.6 0.3 1 178 55 55 ALA C C 181.25 0.3 1 179 56 56 GLY H H 10.05 0.02 1 180 56 56 GLY C C 178.35 0.3 1 181 56 56 GLY CA C 48.05 0.3 1 182 56 56 GLY N N 106.4 0.3 1 183 57 57 GLY H H 8.45 0.02 1 184 57 57 GLY C C 176.75 0.3 1 185 57 57 GLY CA C 45.05 0.3 1 186 57 57 GLY N N 105.8 0.3 1 187 58 58 ARG C C 174.75 0.3 1 188 58 58 ARG CA C 56.55 0.3 1 189 59 59 GLY H H 8 0.02 1 190 59 59 GLY C C 172.85 0.3 1 191 59 59 GLY CA C 46.65 0.3 1 192 59 59 GLY N N 108.2 0.3 1 193 60 60 ALA H H 7.69 0.02 1 194 60 60 ALA C C 176.15 0.3 1 195 60 60 ALA CA C 53.45 0.3 1 196 60 60 ALA CB C 17.35 0.3 1 197 60 60 ALA N N 136.5 0.3 1 198 61 61 GLY H H 8.25 0.02 1 199 61 61 GLY CA C 45.55 0.3 1 200 61 61 GLY N N 114.1 0.3 1 201 64 64 PRO C C 179.45 0.3 1 202 64 64 PRO CA C 66.35 0.3 1 203 64 64 PRO CB C 34.95 0.3 1 204 65 65 ASP C C 176.75 0.3 1 205 66 66 GLY H H 8.41 0.02 1 206 66 66 GLY C C 177.75 0.3 1 207 66 66 GLY CA C 45.25 0.3 1 208 66 66 GLY N N 109.2 0.3 1 209 67 67 THR H H 7.57 0.02 1 210 67 67 THR C C 178.55 0.3 1 211 67 67 THR CA C 63.35 0.3 1 212 67 67 THR CB C 71.75 0.3 1 213 67 67 THR N N 107.5 0.3 1 214 70 70 SER C C 177.45 0.3 1 215 70 70 SER CA C 62.25 0.3 1 216 71 71 ALA H H 8.07 0.02 1 217 71 71 ALA C C 176.75 0.3 1 218 71 71 ALA CA C 54.65 0.3 1 219 71 71 ALA CB C 19.35 0.3 1 220 71 71 ALA N N 121.5 0.3 1 221 72 72 GLY H H 8.32 0.02 1 222 72 72 GLY C C 173.45 0.3 1 223 72 72 GLY CA C 45.05 0.3 1 224 72 72 GLY N N 108.6 0.3 1 225 76 76 PRO C C 178.15 0.3 1 226 76 76 PRO CA C 66.35 0.3 1 227 76 76 PRO CB C 33.95 0.3 1 228 78 78 ASP C C 174.15 0.3 1 229 78 78 ASP CA C 58.55 0.3 1 230 78 78 ASP CB C 43.45 0.3 1 231 79 79 PHE H H 9.02 0.02 1 232 79 79 PHE C C 180.15 0.3 1 233 79 79 PHE CA C 60.15 0.3 1 234 79 79 PHE CB C 43.55 0.3 1 235 79 79 PHE N N 123.5 0.3 1 236 80 80 SER C C 176.35 0.3 1 237 80 80 SER CA C 62.25 0.3 1 238 80 80 SER CB C 63.75 0.3 1 239 81 81 ALA H H 8.26 0.02 1 240 81 81 ALA C C 176.75 0.3 1 241 81 81 ALA CA C 56.25 0.3 1 242 81 81 ALA CB C 19.25 0.3 1 243 81 81 ALA N N 122.8 0.3 1 244 82 82 TYR H H 8.17 0.02 1 245 82 82 TYR C C 174.45 0.3 1 246 82 82 TYR CA C 62.05 0.3 1 247 82 82 TYR CB C 43.25 0.3 1 248 82 82 TYR N N 115.9 0.3 1 249 83 83 ASN C C 177.05 0.3 1 250 83 83 ASN CA C 59.85 0.3 1 251 83 83 ASN CB C 41.75 0.3 1 252 84 84 ALA H H 7.28 0.02 1 253 84 84 ALA C C 177.15 0.3 1 254 84 84 ALA CA C 51.05 0.3 1 255 84 84 ALA CB C 20.15 0.3 1 256 84 84 ALA N N 116.8 0.3 1 257 85 85 ALA H H 8.59 0.02 1 258 85 85 ALA C C 178.15 0.3 1 259 85 85 ALA CA C 54.75 0.3 1 260 85 85 ALA CB C 16.95 0.3 1 261 85 85 ALA N N 130.2 0.3 1 262 86 86 ARG H H 7.56 0.02 1 263 86 86 ARG C C 178.65 0.3 1 264 86 86 ARG CA C 52.95 0.3 1 265 86 86 ARG CB C 30.55 0.3 1 266 86 86 ARG N N 120.8 0.3 1 267 88 88 ASP C C 173.45 0.3 1 268 89 89 TRP H H 6.67 0.02 1 269 89 89 TRP C C 174.65 0.3 1 270 89 89 TRP CA C 59.95 0.3 1 271 89 89 TRP CB C 31.25 0.3 1 272 89 89 TRP N N 118.3 0.3 1 273 90 90 PRO C C 177.25 0.3 1 274 90 90 PRO CA C 66.45 0.3 1 275 90 90 PRO CB C 34.65 0.3 1 276 92 92 THR C C 174.15 0.3 1 277 92 92 THR CA C 62.25 0.3 1 278 92 92 THR CB C 68.15 0.3 1 279 93 93 HIS H H 9.22 0.02 1 280 93 93 HIS C C 173.85 0.3 1 281 93 93 HIS CA C 55.05 0.3 1 282 93 93 HIS CB C 34.25 0.3 1 283 93 93 HIS N N 128.6 0.3 1 284 94 94 LEU H H 8.95 0.02 1 285 94 94 LEU C C 174.45 0.3 1 286 94 94 LEU CA C 55.15 0.3 1 287 94 94 LEU CB C 46.18 0.3 1 288 94 94 LEU N N 123.7 0.3 1 289 95 95 THR H H 8.41 0.02 1 290 95 95 THR C C 176.75 0.3 1 291 95 95 THR CA C 62.35 0.3 1 292 95 95 THR CB C 72.15 0.3 1 293 95 95 THR N N 119.1 0.3 1 294 96 96 SER H H 9.26 0.02 1 295 96 96 SER C C 177.45 0.3 1 296 96 96 SER CA C 62.75 0.3 1 297 96 96 SER CB C 65.65 0.3 1 298 96 96 SER N N 122 0.3 1 299 97 97 GLY H H 8.37 0.02 1 300 97 97 GLY C C 174.15 0.3 1 301 97 97 GLY CA C 45.05 0.3 1 302 97 97 GLY N N 110 0.3 1 303 98 98 ALA H H 7.34 0.02 1 304 98 98 ALA C C 177.05 0.3 1 305 98 98 ALA CA C 51.35 0.3 1 306 98 98 ALA CB C 19.65 0.3 1 307 98 98 ALA N N 123.5 0.3 1 308 101 101 PRO C C 177.85 0.3 1 309 101 101 PRO CA C 63.95 0.3 1 310 101 101 PRO CB C 32.15 0.3 1 311 102 102 VAL H H 7.47 0.02 1 312 102 102 VAL C C 175.95 0.3 1 313 102 102 VAL CA C 53.35 0.3 1 314 102 102 VAL CB C 34.95 0.3 1 315 102 102 VAL N N 120.8 0.3 1 316 103 103 GLU H H 8.38 0.02 1 317 103 103 GLU C C 178.25 0.3 1 318 103 103 GLU CA C 55.85 0.3 1 319 103 103 GLU CB C 32.25 0.3 1 320 103 103 GLU N N 119.9 0.3 1 321 107 107 TRP C C 179.75 0.3 1 322 107 107 TRP CA C 61.25 0.3 1 323 107 107 TRP CB C 40.55 0.3 1 324 108 108 ALA H H 9.03 0.02 1 325 108 108 ALA C C 176.45 0.3 1 326 108 108 ALA CA C 55.75 0.3 1 327 108 108 ALA N N 117 0.3 1 328 109 109 ALA H H 8.26 0.02 1 329 109 109 ALA C C 176.75 0.3 1 330 109 109 ALA CA C 55.25 0.3 1 331 109 109 ALA CB C 19.25 0.3 1 332 109 109 ALA N N 124.1 0.3 1 333 110 110 HIS H H 7.84 0.02 1 334 110 110 HIS C C 177.05 0.3 1 335 110 110 HIS CA C 54.15 0.3 1 336 110 110 HIS CB C 40.65 0.3 1 337 110 110 HIS N N 111 0.3 1 338 113 113 ASP C C 173.95 0.3 1 339 113 113 ASP CA C 57.85 0.3 1 340 114 114 PHE H H 9.17 0.02 1 341 114 114 PHE C C 179.35 0.3 1 342 114 114 PHE CA C 60.15 0.3 1 343 114 114 PHE CB C 42.85 0.3 1 344 114 114 PHE N N 120.2 0.3 1 345 118 118 LEU C C 176.35 0.3 1 346 118 118 LEU CA C 54.65 0.3 1 347 118 118 LEU CB C 40.85 0.3 1 348 119 119 THR H H 8.05 0.02 1 349 119 119 THR C C 174.35 0.3 1 350 119 119 THR CA C 58.45 0.3 1 351 119 119 THR CB C 63.65 0.3 1 352 119 119 THR N N 115.9 0.3 1 353 120 120 LYS H H 8.38 0.02 1 354 120 120 LYS C C 176.35 0.3 1 355 120 120 LYS CA C 58.25 0.3 1 356 120 120 LYS CB C 29.95 0.3 1 357 120 120 LYS N N 123.3 0.3 1 358 121 121 PRO C C 180.25 0.3 1 359 121 121 PRO CA C 67.45 0.3 1 360 121 121 PRO CB C 34.15 0.3 1 361 125 125 PRO C C 178.75 0.3 1 362 125 125 PRO CA C 63.55 0.3 1 363 125 125 PRO CB C 33.85 0.3 1 364 126 126 THR H H 6.56 0.02 1 365 126 126 THR C C 177.65 0.3 1 366 126 126 THR CA C 61.75 0.3 1 367 126 126 THR CB C 70.25 0.3 1 368 126 126 THR N N 104.9 0.3 1 369 127 127 SER C C 176.75 0.3 1 370 127 127 SER CA C 59.45 0.3 1 371 127 127 SER CB C 62.95 0.3 1 372 128 128 GLU H H 8.39 0.02 1 373 128 128 GLU C C 175.45 0.3 1 374 128 128 GLU CA C 59.35 0.3 1 375 128 128 GLU CB C 32.65 0.3 1 376 128 128 GLU N N 121.9 0.3 1 377 129 129 LEU H H 8.65 0.02 1 378 129 129 LEU C C 176.85 0.3 1 379 129 129 LEU CA C 56.95 0.3 1 380 129 129 LEU CB C 44.85 0.3 1 381 129 129 LEU N N 127.9 0.3 1 382 131 131 TRP C C 177.35 0.3 1 383 132 132 ASP H H 9.17 0.02 1 384 132 132 ASP C C 179.25 0.3 1 385 132 132 ASP CA C 57.35 0.3 1 386 132 132 ASP CB C 43.05 0.3 1 387 132 132 ASP N N 117.1 0.3 1 388 133 133 ASP H H 7.89 0.02 1 389 133 133 ASP C C 177.05 0.3 1 390 133 133 ASP CA C 56.73 0.3 1 391 133 133 ASP CB C 44.05 0.3 1 392 133 133 ASP N N 121.7 0.3 1 393 137 137 ILE C C 173.65 0.3 1 394 137 137 ILE CB C 45.05 0.3 1 395 138 138 GLN H H 7.7 0.02 1 396 138 138 GLN C C 175.25 0.3 1 397 138 138 GLN CA C 59.25 0.3 1 398 138 138 GLN CB C 35.05 0.3 1 399 138 138 GLN N N 122.4 0.3 1 400 139 139 THR C C 175.75 0.3 1 401 139 139 THR CA C 62.55 0.3 1 402 139 139 THR CB C 69.65 0.3 1 403 140 140 VAL H H 8.32 0.02 1 404 140 140 VAL C C 174.35 0.3 1 405 140 140 VAL CA C 62.85 0.3 1 406 140 140 VAL CB C 32.05 0.3 1 407 140 140 VAL N N 123 0.3 1 408 141 141 THR H H 8.05 0.02 1 409 141 141 THR C C 174.25 0.3 1 410 141 141 THR CA C 61.55 0.3 1 411 141 141 THR CB C 69.95 0.3 1 412 141 141 THR N N 114.2 0.3 1 413 142 142 ASN H H 8.19 0.02 1 414 142 142 ASN C C 174.75 0.3 1 415 142 142 ASN CA C 52.05 0.3 1 416 142 142 ASN CB C 40.85 0.3 1 417 142 142 ASN N N 124.7 0.3 1 418 144 144 PRO C C 176.85 0.3 1 419 144 144 PRO CA C 64.85 0.3 1 420 144 144 PRO CB C 35.15 0.3 1 421 147 147 GLY H H 8.26 0.02 1 422 147 147 GLY C C 176.35 0.3 1 423 147 147 GLY CA C 45.75 0.3 1 424 147 147 GLY N N 115.3 0.3 1 425 149 149 PRO C C 179.65 0.3 1 426 149 149 PRO CA C 58.55 0.3 1 427 149 149 PRO CB C 33.35 0.3 1 428 150 150 GLY H H 8.46 0.02 1 429 150 150 GLY C C 176.35 0.3 1 430 150 150 GLY CA C 45.85 0.3 1 431 150 150 GLY N N 108.5 0.3 1 432 151 151 THR H H 7.74 0.02 1 433 151 151 THR C C 178.25 0.3 1 434 151 151 THR CA C 61.05 0.3 1 435 151 151 THR CB C 69.85 0.3 1 436 151 151 THR N N 109.6 0.3 1 437 152 152 ASP C C 177.75 0.3 1 438 152 152 ASP CA C 56.45 0.3 1 439 152 152 ASP CB C 40.15 0.3 1 440 153 153 GLY H H 9.42 0.02 1 441 153 153 GLY C C 178.05 0.3 1 442 153 153 GLY CA C 47.85 0.3 1 443 153 153 GLY N N 112.5 0.3 1 444 154 154 GLY H H 8.05 0.02 1 445 154 154 GLY C C 174.55 0.3 1 446 154 154 GLY CA C 45.05 0.3 1 447 154 154 GLY N N 109.1 0.3 1 448 155 155 HIS H H 7.87 0.02 1 449 155 155 HIS C C 173.65 0.3 1 450 155 155 HIS CA C 61.65 0.3 1 451 155 155 HIS CB C 29.85 0.3 1 452 155 155 HIS N N 113 0.3 1 453 156 156 TYR H H 8.41 0.02 1 454 156 156 TYR CA C 55.35 0.3 1 455 156 156 TYR CB C 38.85 0.3 1 456 156 156 TYR N N 121.5 0.3 1 457 157 157 TYR H H 8.99 0.02 1 458 157 157 TYR CA C 59.55 0.3 1 459 157 157 TYR CB C 42.65 0.3 1 460 157 157 TYR N N 117.5 0.3 1 461 158 158 TRP H H 8.98 0.02 1 462 158 158 TRP CA C 56.55 0.3 1 463 158 158 TRP CB C 32.02 0.3 1 464 158 158 TRP N N 125.7 0.3 1 465 159 159 ASP H H 9.26 0.02 1 466 159 159 ASP C C 175.65 0.3 1 467 159 159 ASP CA C 53.85 0.3 1 468 159 159 ASP CB C 40.68 0.3 1 469 159 159 ASP N N 123 0.3 1 470 160 160 LEU H H 9.05 0.02 1 471 160 160 LEU C C 176.35 0.3 1 472 160 160 LEU CA C 56.85 0.3 1 473 160 160 LEU N N 127 0.3 1 474 161 161 ALA H H 8.49 0.02 1 475 161 161 ALA C C 178.85 0.3 1 476 161 161 ALA CA C 50.95 0.3 1 477 161 161 ALA CB C 17.55 0.3 1 478 161 161 ALA N N 132.1 0.3 1 479 164 164 SER C C 176.45 0.3 1 480 164 164 SER CA C 60.95 0.3 1 481 165 165 GLY H H 8.64 0.02 1 482 165 165 GLY C C 177.75 0.3 1 483 165 165 GLY CA C 45.95 0.3 1 484 165 165 GLY N N 109.7 0.3 1 485 166 166 ARG H H 7.88 0.02 1 486 166 166 ARG C C 178.15 0.3 1 487 166 166 ARG CA C 54.05 0.3 1 488 166 166 ARG CB C 32.45 0.3 1 489 166 166 ARG N N 117.6 0.3 1 490 167 167 SER H H 8.11 0.02 1 491 167 167 SER C C 174.95 0.3 1 492 167 167 SER CA C 58.45 0.3 1 493 167 167 SER CB C 63.95 0.3 1 494 167 167 SER N N 116.3 0.3 1 495 168 168 GLY H H 8.5 0.02 1 496 168 168 GLY C C 173.95 0.3 1 497 168 168 GLY CA C 45.05 0.3 1 498 168 168 GLY N N 111.6 0.3 1 499 170 170 ALA C C 174.75 0.3 1 500 170 170 ALA CA C 54.45 0.3 1 501 171 171 LEU H H 8.87 0.02 1 502 171 171 LEU C C 177.35 0.3 1 503 171 171 LEU CA C 59.55 0.3 1 504 171 171 LEU CB C 48.45 0.3 1 505 171 171 LEU N N 126.6 0.3 1 506 172 172 ILE C C 174.85 0.3 1 507 172 172 ILE CA C 61.55 0.3 1 508 173 173 PHE H H 9.04 0.02 1 509 173 173 PHE C C 176.45 0.3 1 510 173 173 PHE CA C 57.15 0.3 1 511 173 173 PHE CB C 45.35 0.3 1 512 173 173 PHE N N 134.1 0.3 1 513 187 187 SER H H 8.97 0.02 1 514 187 187 SER C C 177.15 0.3 1 515 187 187 SER CA C 59.55 0.3 1 516 187 187 SER CB C 68.25 0.3 1 517 187 187 SER N N 116.1 0.3 1 518 188 188 CYS H H 7.9 0.02 1 519 188 188 CYS C C 174.65 0.3 1 520 188 188 CYS CA C 57.65 0.3 1 521 188 188 CYS CB C 42.15 0.3 1 522 188 188 CYS N N 127.2 0.3 1 523 189 189 SER C C 178.55 0.3 1 524 190 190 ASP H H 10 0.02 1 525 190 190 ASP C C 179.05 0.3 1 526 190 190 ASP CA C 58.45 0.3 1 527 190 190 ASP CB C 44.05 0.3 1 528 190 190 ASP N N 130.2 0.3 1 529 191 191 VAL H H 8.31 0.02 1 530 191 191 VAL C C 174.15 0.3 1 531 191 191 VAL CA C 58.25 0.3 1 532 191 191 VAL CB C 39.15 0.3 1 533 191 191 VAL N N 116.8 0.3 1 534 192 192 VAL C C 175.45 0.3 1 535 192 192 VAL CA C 59.45 0.3 1 536 192 192 VAL CB C 39.75 0.3 1 537 193 193 PHE H H 8.65 0.02 1 538 193 193 PHE C C 176.75 0.3 1 539 193 193 PHE CA C 59.45 0.3 1 540 193 193 PHE CB C 41.75 0.3 1 541 193 193 PHE N N 127.7 0.3 1 542 194 194 ASP C C 173.65 0.3 1 543 194 194 ASP CA C 55.35 0.3 1 544 194 194 ASP CB C 43.95 0.3 1 545 195 195 GLY H H 7.82 0.02 1 546 195 195 GLY C C 178.95 0.3 1 547 195 195 GLY CA C 45.85 0.3 1 548 195 195 GLY N N 115.6 0.3 1 549 196 196 GLY H H 6.96 0.02 1 550 196 196 GLY C C 174.55 0.3 1 551 196 196 GLY CA C 43.55 0.3 1 552 196 196 GLY N N 126.9 0.3 1 553 197 197 ASN H H 8.16 0.02 1 554 197 197 ASN C C 175.15 0.3 1 555 197 197 ASN CA C 58.55 0.3 1 556 197 197 ASN CB C 45.85 0.3 1 557 197 197 ASN N N 115.2 0.3 1 558 198 198 GLY H H 8.29 0.02 1 559 198 198 GLY C C 173.85 0.3 1 560 198 198 GLY CA C 45.15 0.3 1 561 198 198 GLY N N 111.2 0.3 1 562 199 199 GLU H H 7.32 0.02 1 563 199 199 GLU C C 176.95 0.3 1 564 199 199 GLU CA C 51.55 0.3 1 565 199 199 GLU CB C 27.25 0.3 1 566 199 199 GLU N N 123.7 0.3 1 567 200 200 VAL C C 174.95 0.3 1 568 200 200 VAL CA C 62.35 0.3 1 569 200 200 VAL CB C 32.65 0.3 1 570 201 201 THR H H 8.07 0.02 1 571 201 201 THR C C 175.45 0.3 1 572 201 201 THR CA C 61.65 0.3 1 573 201 201 THR CB C 69.65 0.3 1 574 201 201 THR N N 117.6 0.3 1 575 202 202 GLY H H 8.2 0.02 1 576 202 202 GLY C C 173.75 0.3 1 577 202 202 GLY CA C 45.15 0.3 1 578 202 202 GLY N N 111.4 0.3 1 579 203 203 ILE H H 8.08 0.02 1 580 203 203 ILE C C 170.55 0.3 1 581 203 203 ILE CA C 62.45 0.3 1 582 203 203 ILE CB C 41.15 0.3 1 583 203 203 ILE N N 120.2 0.3 1 584 204 204 ARG H H 8.34 0.02 1 585 204 204 ARG C C 175.75 0.3 1 586 204 204 ARG CA C 55.45 0.3 1 587 204 204 ARG CB C 29.55 0.3 1 588 204 204 ARG N N 120.8 0.3 1 589 205 205 GLY H H 8.09 0.02 1 590 205 205 GLY C C 175.95 0.3 1 591 205 205 GLY CA C 45.95 0.3 1 592 205 205 GLY N N 117.1 0.3 1 593 206 206 SER H H 8.32 0.02 1 594 206 206 SER C C 174.35 0.3 1 595 206 206 SER CA C 58.35 0.3 1 596 206 206 SER CB C 63.35 0.3 1 597 206 206 SER N N 116.6 0.3 1 598 207 207 GLY H H 8.29 0.02 1 599 207 207 GLY C C 172.95 0.3 1 600 207 207 GLY CA C 45.15 0.3 1 601 207 207 GLY N N 111.5 0.3 1 602 208 208 SER H H 7.69 0.02 1 603 208 208 SER C C 176.05 0.3 1 604 208 208 SER CA C 57.25 0.3 1 605 208 208 SER CB C 59.55 0.3 1 606 208 208 SER N N 125.9 0.3 1 607 210 210 PRO C C 174.75 0.3 1 608 210 210 PRO CA C 62.05 0.3 1 609 210 210 PRO CB C 32.75 0.3 1 610 211 211 ASP H H 7.98 0.02 1 611 211 211 ASP CA C 54.65 0.3 1 612 211 211 ASP CB C 40.35 0.3 1 613 211 211 ASP N N 128.5 0.3 1 614 214 214 PRO C C 176.95 0.3 1 615 214 214 PRO CA C 62.95 0.3 1 616 214 214 PRO CB C 32.05 0.3 1 617 215 215 THR H H 8.1 0.02 1 618 215 215 THR C C 174.25 0.3 1 619 215 215 THR CA C 61.65 0.3 1 620 215 215 THR CB C 69.85 0.3 1 621 215 215 THR N N 114.6 0.3 1 622 218 218 PRO C C 177.15 0.3 1 623 218 218 PRO CA C 63.15 0.3 1 624 218 218 PRO CB C 32.05 0.3 1 625 219 219 THR H H 8.23 0.02 1 626 219 219 THR C C 174.65 0.3 1 627 219 219 THR CA C 62.05 0.3 1 628 219 219 THR CB C 69.65 0.3 1 629 219 219 THR N N 114.3 0.3 1 630 220 220 ASP H H 7.89 0.02 1 631 220 220 ASP C C 172.15 0.3 1 632 220 220 ASP CA C 59.75 0.3 1 633 220 220 ASP CB C 45.15 0.3 1 634 220 220 ASP N N 119.9 0.3 1 635 221 221 PRO C C 174.05 0.3 1 636 221 221 PRO CA C 55.55 0.3 1 637 221 221 PRO CB C 29.65 0.3 1 638 222 222 THR H H 8.19 0.02 1 639 222 222 THR C C 176.15 0.3 1 640 222 222 THR CA C 62.05 0.3 1 641 222 222 THR CB C 69.85 0.3 1 642 222 222 THR N N 116.2 0.3 1 643 223 223 THR H H 7.86 0.02 1 644 223 223 THR C C 174.65 0.3 1 645 223 223 THR CA C 59.85 0.3 1 646 223 223 THR CB C 69.55 0.3 1 647 223 223 THR N N 120.2 0.3 1 648 225 225 PRO C C 172.45 0.3 1 649 225 225 PRO CA C 62.75 0.3 1 650 225 225 PRO CB C 34.55 0.3 1 651 226 226 THR H H 8.45 0.02 1 652 226 226 THR C C 174.45 0.3 1 653 226 226 THR CA C 62.35 0.3 1 654 226 226 THR CB C 69.55 0.3 1 655 226 226 THR N N 115.5 0.3 1 656 227 227 HIS C C 175.05 0.3 1 657 227 227 HIS CA C 54.65 0.3 1 658 227 227 HIS CB C 32.65 0.3 1 659 228 228 THR H H 7.91 0.02 1 660 228 228 THR C C 174.95 0.3 1 661 228 228 THR CA C 61.85 0.3 1 662 228 228 THR CB C 69.65 0.3 1 663 228 228 THR N N 127.9 0.3 1 664 229 229 GLY H H 8.39 0.02 1 665 229 229 GLY C C 173.85 0.3 1 666 229 229 GLY CA C 45.35 0.3 1 667 229 229 GLY N N 112 0.3 1 668 230 230 SER H H 8.33 0.02 1 669 230 230 SER C C 172.45 0.3 1 670 230 230 SER CA C 58.25 0.3 1 671 230 230 SER CB C 63.55 0.3 1 672 230 230 SER N N 115.8 0.3 1 673 232 232 MET H H 8.98 0.02 1 674 232 232 MET CA C 54.15 0.3 1 675 232 232 MET N N 129.4 0.3 1 676 233 233 ALA H H 8.67 0.02 1 677 233 233 ALA C C 175.65 0.3 1 678 233 233 ALA CA C 49.45 0.3 1 679 233 233 ALA CB C 22.55 0.3 1 680 233 233 ALA N N 125.8 0.3 1 681 234 234 VAL H H 8.63 0.02 1 682 234 234 VAL C C 174.65 0.3 1 683 234 234 VAL CA C 61.55 0.3 1 684 234 234 VAL CB C 34.55 0.3 1 685 234 234 VAL N N 120.9 0.3 1 686 235 235 TYR H H 9.05 0.02 1 687 235 235 TYR C C 174.35 0.3 1 688 235 235 TYR CA C 57.45 0.3 1 689 235 235 TYR CB C 41.15 0.3 1 690 235 235 TYR N N 133.9 0.3 1 691 236 236 SER H H 8.66 0.02 1 692 236 236 SER CA C 59.45 0.3 1 693 236 236 SER CB C 63.05 0.3 1 694 236 236 SER N N 115.5 0.3 1 695 237 237 VAL H H 8.38 0.02 1 696 237 237 VAL C C 176.25 0.3 1 697 237 237 VAL CA C 62.75 0.3 1 698 237 237 VAL CB C 32.55 0.3 1 699 237 237 VAL N N 122.1 0.3 1 700 238 238 GLU H H 8.53 0.02 1 701 238 238 GLU C C 176.45 0.3 1 702 238 238 GLU CA C 57.65 0.3 1 703 238 238 GLU CB C 31.15 0.3 1 704 238 238 GLU N N 128.5 0.3 1 705 239 239 ASN H H 7.55 0.02 1 706 239 239 ASN C C 172.65 0.3 1 707 239 239 ASN CA C 52.75 0.3 1 708 239 239 ASN CB C 41.95 0.3 1 709 239 239 ASN N N 114.1 0.3 1 710 240 240 SER H H 8.5 0.02 1 711 240 240 SER C C 171.55 0.3 1 712 240 240 SER CA C 57.45 0.3 1 713 240 240 SER CB C 65.15 0.3 1 714 240 240 SER N N 117.6 0.3 1 715 241 241 TRP H H 8.19 0.02 1 716 241 241 TRP C C 174.75 0.3 1 717 241 241 TRP CA C 55.95 0.3 1 718 241 241 TRP N N 122.4 0.3 1 719 242 242 SER H H 8.57 0.02 1 720 242 242 SER CA C 59.35 0.3 1 721 242 242 SER CB C 61.85 0.3 1 722 242 242 SER N N 114 0.3 1 723 243 243 GLY H H 8.85 0.02 1 724 243 243 GLY C C 176.05 0.3 1 725 243 243 GLY CA C 44.85 0.3 1 726 243 243 GLY N N 119.7 0.3 1 727 244 244 GLY H H 7.33 0.02 1 728 244 244 GLY C C 168.95 0.3 1 729 244 244 GLY CA C 47.05 0.3 1 730 244 244 GLY N N 111.7 0.3 1 731 245 245 PHE H H 7.52 0.02 1 732 245 245 PHE C C 170.95 0.3 1 733 245 245 PHE CA C 56.45 0.3 1 734 245 245 PHE N N 113.2 0.3 1 735 246 246 GLN H H 8.54 0.02 1 736 246 246 GLN C C 175.25 0.3 1 737 246 246 GLN CA C 53.85 0.3 1 738 246 246 GLN N N 118.9 0.3 1 739 247 247 GLY H H 7.96 0.02 1 740 247 247 GLY C C 171.55 0.3 1 741 247 247 GLY CA C 44.95 0.3 1 742 247 247 GLY N N 114.1 0.3 1 743 248 248 SER H H 8.32 0.02 1 744 248 248 SER C C 171.75 0.3 1 745 248 248 SER CA C 56.55 0.3 1 746 248 248 SER CB C 63.65 0.3 1 747 248 248 SER N N 115.5 0.3 1 748 249 249 VAL H H 8.1 0.02 1 749 249 249 VAL C C 172.75 0.3 1 750 249 249 VAL CA C 59.15 0.3 1 751 249 249 VAL CB C 32.55 0.3 1 752 249 249 VAL N N 123.8 0.3 1 753 250 250 GLU H H 8.06 0.02 1 754 250 250 GLU C C 174.35 0.3 1 755 250 250 GLU CA C 53.75 0.3 1 756 250 250 GLU N N 127.4 0.3 1 757 251 251 VAL H H 9.05 0.02 1 758 251 251 VAL C C 174.65 0.3 1 759 251 251 VAL CA C 62.15 0.3 1 760 251 251 VAL CB C 31.45 0.3 1 761 251 251 VAL N N 129.9 0.3 1 762 252 252 MET H H 8.91 0.02 1 763 252 252 MET C C 174.75 0.3 1 764 252 252 MET CA C 54.05 0.3 1 765 252 252 MET CB C 35.05 0.3 1 766 252 252 MET N N 123.3 0.3 1 767 253 253 ASN H H 7.89 0.02 1 768 253 253 ASN C C 175.65 0.3 1 769 253 253 ASN CA C 50.65 0.3 1 770 253 253 ASN CB C 37.15 0.3 1 771 253 253 ASN N N 117.8 0.3 1 772 254 254 HIS H H 8.67 0.02 1 773 254 254 HIS CA C 53.75 0.3 1 774 254 254 HIS CB C 29.45 0.3 1 775 254 254 HIS N N 123.9 0.3 1 776 255 255 GLY H H 8.26 0.02 1 777 255 255 GLY C C 173.35 0.3 1 778 255 255 GLY CA C 45.15 0.3 1 779 255 255 GLY N N 109.5 0.3 1 780 256 256 THR H H 8.03 0.02 1 781 256 256 THR C C 174.65 0.3 1 782 256 256 THR CA C 62.15 0.3 1 783 256 256 THR CB C 69.25 0.3 1 784 256 256 THR N N 106.5 0.3 1 785 257 257 GLU H H 7.54 0.02 1 786 257 257 GLU C C 174.15 0.3 1 787 257 257 GLU CA C 52.75 0.3 1 788 257 257 GLU CB C 30.45 0.3 1 789 257 257 GLU N N 120.8 0.3 1 790 258 258 PRO C C 176.45 0.3 1 791 258 258 PRO CA C 62.85 0.3 1 792 258 258 PRO CB C 32.07 0.3 1 793 259 259 LEU H H 8.28 0.02 1 794 259 259 LEU C C 175.75 0.3 1 795 259 259 LEU CA C 56.15 0.3 1 796 259 259 LEU CB C 40.45 0.3 1 797 259 259 LEU N N 122.5 0.3 1 798 260 260 ASN H H 8.84 0.02 1 799 260 260 ASN C C 174.45 0.3 1 800 260 260 ASN CA C 51.65 0.3 1 801 260 260 ASN CB C 37.95 0.3 1 802 260 260 ASN N N 124.2 0.3 1 803 261 261 GLY H H 8.08 0.02 1 804 261 261 GLY C C 175.25 0.3 1 805 261 261 GLY CA C 45.15 0.3 1 806 261 261 GLY N N 113.6 0.3 1 807 262 262 TRP H H 7.67 0.02 1 808 262 262 TRP C C 174.45 0.3 1 809 262 262 TRP CA C 55.65 0.3 1 810 262 262 TRP CB C 31.25 0.3 1 811 262 262 TRP N N 113.5 0.3 1 812 263 263 ALA H H 8.49 0.02 1 813 263 263 ALA C C 175.95 0.3 1 814 263 263 ALA CA C 55.85 0.3 1 815 263 263 ALA CB C 22.05 0.3 1 816 263 263 ALA N N 120.5 0.3 1 817 264 264 VAL H H 9.5 0.02 1 818 264 264 VAL C C 174.05 0.3 1 819 264 264 VAL CA C 60.15 0.3 1 820 264 264 VAL CB C 35.05 0.3 1 821 264 264 VAL N N 121.8 0.3 1 822 265 265 GLN H H 8.54 0.02 1 823 265 265 GLN C C 175.45 0.3 1 824 265 265 GLN CA C 53.75 0.3 1 825 265 265 GLN N N 125.2 0.3 1 826 266 266 TRP H H 8.6 0.02 1 827 266 266 TRP C C 171.65 0.3 1 828 266 266 TRP CA C 56.95 0.3 1 829 266 266 TRP CB C 32.25 0.3 1 830 266 266 TRP N N 124.3 0.3 1 831 267 267 GLN H H 9.28 0.02 1 832 267 267 GLN C C 173.75 0.3 1 833 267 267 GLN CA C 51.85 0.3 1 834 267 267 GLN N N 121.3 0.3 1 835 268 268 PRO C C 176.35 0.3 1 836 268 268 PRO CA C 62.35 0.3 1 837 269 269 GLY H H 8.88 0.02 1 838 269 269 GLY C C 173.75 0.3 1 839 269 269 GLY CA C 44.25 0.3 1 840 269 269 GLY N N 108 0.3 1 841 270 270 GLY H H 8.67 0.02 1 842 270 270 GLY C C 175.75 0.3 1 843 270 270 GLY CA C 46.65 0.3 1 844 270 270 GLY N N 109 0.3 1 845 271 271 GLY H H 8.82 0.02 1 846 271 271 GLY C C 174.35 0.3 1 847 271 271 GLY CA C 45.55 0.3 1 848 271 271 GLY N N 114.9 0.3 1 849 272 272 THR H H 7.91 0.02 1 850 272 272 THR C C 173.85 0.3 1 851 272 272 THR CA C 61.85 0.3 1 852 272 272 THR CB C 69.55 0.3 1 853 272 272 THR N N 120.2 0.3 1 854 273 273 THR H H 8.48 0.02 1 855 273 273 THR C C 173.75 0.3 1 856 273 273 THR CA C 60.85 0.3 1 857 273 273 THR CB C 70.95 0.3 1 858 273 273 THR N N 123.7 0.3 1 859 274 274 LEU H H 9.23 0.02 1 860 274 274 LEU C C 176.95 0.3 1 861 274 274 LEU CA C 57.35 0.3 1 862 274 274 LEU CB C 41.75 0.3 1 863 274 274 LEU N N 131.3 0.3 1 864 275 275 GLY H H 8.97 0.02 1 865 275 275 GLY C C 173.65 0.3 1 866 275 275 GLY CA C 44.65 0.3 1 867 275 275 GLY N N 112.1 0.3 1 868 276 276 GLY H H 7.69 0.02 1 869 276 276 GLY C C 172.05 0.3 1 870 276 276 GLY CA C 45.65 0.3 1 871 276 276 GLY N N 110.6 0.3 1 872 277 277 VAL H H 8.07 0.02 1 873 277 277 VAL C C 175.35 0.3 1 874 277 277 VAL CA C 60.25 0.3 1 875 277 277 VAL CB C 34.75 0.3 1 876 277 277 VAL N N 120.7 0.3 1 877 278 278 TRP H H 8.72 0.02 1 878 278 278 TRP C C 175.05 0.3 1 879 278 278 TRP CA C 55.35 0.3 1 880 278 278 TRP CB C 30.85 0.3 1 881 278 278 TRP N N 125.7 0.3 1 882 279 279 ASN H H 9.26 0.02 1 883 279 279 ASN C C 175.65 0.3 1 884 279 279 ASN CA C 54.65 0.3 1 885 279 279 ASN CB C 37.25 0.3 1 886 279 279 ASN N N 115.2 0.3 1 887 280 280 GLY H H 8.53 0.02 1 888 280 280 GLY C C 170.85 0.3 1 889 280 280 GLY CA C 45.15 0.3 1 890 280 280 GLY N N 102 0.3 1 891 281 281 SER H H 8.65 0.02 1 892 281 281 SER C C 173.85 0.3 1 893 281 281 SER CA C 55.95 0.3 1 894 281 281 SER CB C 64.95 0.3 1 895 281 281 SER N N 115.2 0.3 1 896 282 282 LEU H H 8.85 0.02 1 897 282 282 LEU C C 176.55 0.3 1 898 282 282 LEU CA C 55.15 0.3 1 899 282 282 LEU CB C 44.65 0.3 1 900 282 282 LEU N N 132.2 0.3 1 901 283 283 THR H H 9.06 0.02 1 902 283 283 THR C C 172.85 0.3 1 903 283 283 THR CA C 61.85 0.3 1 904 283 283 THR CB C 71.55 0.3 1 905 283 283 THR N N 122.1 0.3 1 906 284 284 SER H H 8.52 0.02 1 907 284 284 SER C C 174.45 0.3 1 908 284 284 SER CA C 57.35 0.3 1 909 284 284 SER CB C 63.65 0.3 1 910 284 284 SER N N 120.2 0.3 1 911 285 285 GLY H H 8.5 0.02 1 912 285 285 GLY C C 175.55 0.3 1 913 285 285 GLY CA C 44.65 0.3 1 914 285 285 GLY N N 113 0.3 1 915 286 286 SER H H 8.8 0.02 1 916 286 286 SER C C 174.35 0.3 1 917 286 286 SER CA C 59.85 0.3 1 918 286 286 SER CB C 62.85 0.3 1 919 286 286 SER N N 118.6 0.3 1 920 287 287 ASP H H 8.02 0.02 1 921 287 287 ASP C C 176.65 0.3 1 922 287 287 ASP CA C 52.75 0.3 1 923 287 287 ASP CB C 39.75 0.3 1 924 287 287 ASP N N 120.2 0.3 1 925 288 288 GLY H H 7.75 0.02 1 926 288 288 GLY C C 174.55 0.3 1 927 288 288 GLY CA C 45.05 0.3 1 928 288 288 GLY N N 107.8 0.3 1 929 289 289 THR H H 7.48 0.02 1 930 289 289 THR C C 174.65 0.3 1 931 289 289 THR CA C 58.35 0.3 1 932 289 289 THR CB C 63.75 0.3 1 933 289 289 THR N N 110.4 0.3 1 934 290 290 VAL H H 8.49 0.02 1 935 290 290 VAL C C 173.85 0.3 1 936 290 290 VAL CA C 59.65 0.3 1 937 290 290 VAL CB C 41.95 0.3 1 938 290 290 VAL N N 117.9 0.3 1 939 291 291 THR H H 8.14 0.02 1 940 291 291 THR C C 173.65 0.3 1 941 291 291 THR CA C 58.55 0.3 1 942 291 291 THR CB C 63.85 0.3 1 943 291 291 THR N N 116.8 0.3 1 944 292 292 VAL H H 9.4 0.02 1 945 292 292 VAL C C 174.45 0.3 1 946 292 292 VAL CA C 60.55 0.3 1 947 292 292 VAL CB C 38.65 0.3 1 948 292 292 VAL N N 127.9 0.3 1 949 293 293 ARG H H 8.35 0.02 1 950 293 293 ARG C C 174.55 0.3 1 951 293 293 ARG CA C 53.05 0.3 1 952 293 293 ARG N N 125.5 0.3 1 953 294 294 ASN H H 6.16 0.02 1 954 294 294 ASN C C 174.15 0.3 1 955 294 294 ASN CA C 55.05 0.3 1 956 294 294 ASN CB C 39.25 0.3 1 957 294 294 ASN N N 113.7 0.3 1 958 295 295 VAL H H 7.92 0.02 1 959 295 295 VAL C C 177.75 0.3 1 960 295 295 VAL CA C 59.55 0.3 1 961 295 295 VAL CB C 31.75 0.3 1 962 295 295 VAL N N 111.6 0.3 1 963 296 296 ASP H H 8.24 0.02 1 964 296 296 ASP C C 176.95 0.3 1 965 296 296 ASP CA C 56.45 0.3 1 966 296 296 ASP CB C 38.85 0.3 1 967 296 296 ASP N N 120.1 0.3 1 968 297 297 HIS H H 7.77 0.02 1 969 297 297 HIS CA C 57.55 0.3 1 970 297 297 HIS CB C 33.35 0.3 1 971 297 297 HIS N N 127.4 0.3 1 972 298 298 ASN H H 6.81 0.02 1 973 298 298 ASN C C 173.45 0.3 1 974 298 298 ASN CA C 50.55 0.3 1 975 298 298 ASN CB C 41.35 0.3 1 976 298 298 ASN N N 117.9 0.3 1 977 299 299 ARG H H 6.67 0.02 1 978 299 299 ARG C C 174.85 0.3 1 979 299 299 ARG CA C 59.65 0.3 1 980 299 299 ARG N N 118.1 0.3 1 981 300 300 VAL H H 7.91 0.02 1 982 300 300 VAL C C 176.65 0.3 1 983 300 300 VAL CA C 63.05 0.3 1 984 300 300 VAL CB C 31.85 0.3 1 985 300 300 VAL N N 115.3 0.3 1 986 323 323 ASP H H 8.13 0.02 1 987 323 323 ASP C C 174.75 0.3 1 988 323 323 ASP CA C 56.35 0.3 1 989 323 323 ASP CB C 41.25 0.3 1 990 323 323 ASP N N 121.2 0.3 1 991 324 324 SER H H 8.17 0.02 1 992 324 324 SER C C 173.25 0.3 1 993 324 324 SER CA C 57.65 0.3 1 994 324 324 SER CB C 63.95 0.3 1 995 324 324 SER N N 116.1 0.3 1 996 325 325 ILE H H 8.36 0.02 1 997 325 325 ILE C C 174.05 0.3 1 998 325 325 ILE CA C 60.15 0.3 1 999 325 325 ILE CB C 40.35 0.3 1 1000 325 325 ILE N N 122.4 0.3 1 1001 326 326 GLY H H 8.21 0.02 1 1002 326 326 GLY C C 171.75 0.3 1 1003 326 326 GLY CA C 44.55 0.3 1 1004 326 326 GLY N N 113.8 0.3 1 1005 327 327 CYS H H 8.61 0.02 1 1006 327 327 CYS C C 175.05 0.3 1 1007 327 327 CYS CA C 55.85 0.3 1 1008 327 327 CYS CB C 43.95 0.3 1 1009 327 327 CYS N N 119.3 0.3 1 1010 328 328 VAL C C 173.95 0.3 1 1011 328 328 VAL CA C 61.85 0.3 1 1012 329 329 ALA H H 8.24 0.02 1 1013 329 329 ALA C C 174.95 0.3 1 1014 329 329 ALA CA C 49.55 0.3 1 1015 329 329 ALA CB C 18.75 0.3 1 1016 329 329 ALA N N 128 0.3 1 stop_ save_