data_27397 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Chemical shift assignment for the TolAIII-TolB-peptide complex. ; _BMRB_accession_number 27397 _BMRB_flat_file_name bmr27397.str _Entry_type original _Submission_date 2018-02-07 _Accession_date 2018-02-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C, 15N Chemical shift assignment for the TolAIII-TolB-peptide complex.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Redfield Christina . . 2 Holmes Peter . . 3 Rajasekar Karthik . . 4 Kleanthous Colin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 737 "13C chemical shifts" 523 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-16 original BMRB . stop_ _Original_release_date 2018-02-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the TolA-TolB complex suggests 'Pal-uncapping' is the primary role of the Tol-Pal system in bacteria ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Holmes Peter . . 2 Rajasekar Karthik . . 3 Rassam Patrice . . 4 Cassels Eoin . . 5 Redfield Christina . . 6 Kleanthous Colin . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TolAIII-TolBp _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TolAIII $TolAIII TolBp $TolBp stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TolAIII _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TolAIII _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; HMRALAELLSDTTERQQALA DEVGSEVTGSLDDLIVNLVS QQWRRPPSARNGMSVEVLIE MLPDGTITNASVSRSSGDKP FDSSAVAAVRNVGRIPEMQQ LPRATFDSLYRQRRIIFKPE DLSL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 224 HIS 2 225 MET 3 226 ARG 4 227 ALA 5 228 LEU 6 229 ALA 7 230 GLU 8 231 LEU 9 232 LEU 10 233 SER 11 234 ASP 12 235 THR 13 236 THR 14 237 GLU 15 238 ARG 16 239 GLN 17 240 GLN 18 241 ALA 19 242 LEU 20 243 ALA 21 244 ASP 22 245 GLU 23 246 VAL 24 247 GLY 25 248 SER 26 249 GLU 27 250 VAL 28 251 THR 29 252 GLY 30 253 SER 31 254 LEU 32 255 ASP 33 256 ASP 34 257 LEU 35 258 ILE 36 259 VAL 37 260 ASN 38 261 LEU 39 262 VAL 40 263 SER 41 264 GLN 42 265 GLN 43 266 TRP 44 267 ARG 45 268 ARG 46 269 PRO 47 270 PRO 48 271 SER 49 272 ALA 50 273 ARG 51 274 ASN 52 275 GLY 53 276 MET 54 277 SER 55 278 VAL 56 279 GLU 57 280 VAL 58 281 LEU 59 282 ILE 60 283 GLU 61 284 MET 62 285 LEU 63 286 PRO 64 287 ASP 65 288 GLY 66 289 THR 67 290 ILE 68 291 THR 69 292 ASN 70 293 ALA 71 294 SER 72 295 VAL 73 296 SER 74 297 ARG 75 298 SER 76 299 SER 77 300 GLY 78 301 ASP 79 302 LYS 80 303 PRO 81 304 PHE 82 305 ASP 83 306 SER 84 307 SER 85 308 ALA 86 309 VAL 87 310 ALA 88 311 ALA 89 312 VAL 90 313 ARG 91 314 ASN 92 315 VAL 93 316 GLY 94 317 ARG 95 318 ILE 96 319 PRO 97 320 GLU 98 321 MET 99 322 GLN 100 323 GLN 101 324 LEU 102 325 PRO 103 326 ARG 104 327 ALA 105 328 THR 106 329 PHE 107 330 ASP 108 331 SER 109 332 LEU 110 333 TYR 111 334 ARG 112 335 GLN 113 336 ARG 114 337 ARG 115 338 ILE 116 339 ILE 117 340 PHE 118 341 LYS 119 342 PRO 120 343 GLU 121 344 ASP 122 345 LEU 123 346 SER 124 347 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_TolBp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TolBp _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence ; ADPLVISSGNDRA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 PRO 4 4 LEU 5 5 VAL 6 6 ILE 7 7 SER 8 8 SER 9 9 GLY 10 10 ASN 11 11 ASP 12 12 ARG 13 13 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TolAIII 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa $TolBp 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $TolAIII 'recombinant technology' . Escherichia coli . 'BL21 DE3' 'pREN28 pQE2/Im9' $TolBp 'recombinant technology' . Escherichia coli . 'BL21 DE3' pPH03 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TolAIII 0.6 mM '[U-98% 15N]' $TolBp 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 60 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TolAIII 0.6 mM '[U-98% 13C; U-98% 15N]' $TolBp 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 60 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TolAIII 1.1 mM 'natural abundance' $TolBp 0.2 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 60 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TolAIII 0.6 mM '[U-98% 13C; U-98% 15N]' $TolBp 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 60 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model OMEGA _Field_strength 750 _Details 'RT probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model OMEGA _Field_strength 950 _Details 'RT probe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_4 save_ save_2D_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCO' _Sample_label $sample_3 save_ save_2D_HBHA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBHA(CO)NH' _Sample_label $sample_3 save_ save_2D_HNCA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCA' _Sample_label $sample_3 save_ save_2D_CBCA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBCA(CO)NH' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_HN(CA)CO_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN(CA)CO' _Sample_label $sample_3 save_ save_2D_1H-13C_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 140 . mM pH 7.0 0.05 pH pressure 1 . atm temperature 293 1 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 4.80 internal indirect . . . 0.251449530 water H 1 protons ppm 4.80 internal direct . . . 1.0 water N 15 protons ppm 4.80 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D CBCANH' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TolAIII _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 1 225 2 MET H H 8.629 0.021 1 2 225 2 MET HA H 4.453 0.000 1 3 225 2 MET CA C 55.065 0.000 1 4 225 2 MET N N 123.971 0.087 1 5 227 4 ALA H H 8.410 0.007 1 6 227 4 ALA HA H 4.270 0.002 1 7 227 4 ALA HB H 1.369 0.000 1 8 227 4 ALA C C 177.833 0.000 1 9 227 4 ALA N N 125.505 0.086 1 10 228 5 LEU H H 8.226 0.002 1 11 228 5 LEU HA H 4.269 0.000 1 12 228 5 LEU HB2 H 1.619 0.000 2 13 228 5 LEU HB3 H 1.372 0.000 2 14 228 5 LEU C C 177.670 0.000 1 15 228 5 LEU N N 121.964 0.073 1 16 229 6 ALA H H 8.261 0.003 1 17 229 6 ALA HA H 4.209 0.000 1 18 229 6 ALA HB H 1.366 0.002 1 19 229 6 ALA C C 178.201 0.000 1 20 229 6 ALA N N 123.270 0.094 1 21 230 7 GLU H H 8.156 0.001 1 22 230 7 GLU HA H 4.192 0.001 1 23 230 7 GLU HB2 H 1.972 0.000 2 24 230 7 GLU HB3 H 1.982 0.005 2 25 230 7 GLU HG2 H 2.236 0.000 2 26 230 7 GLU HG3 H 1.972 0.000 2 27 230 7 GLU C C 176.708 0.000 1 28 230 7 GLU N N 118.983 0.014 1 29 231 8 LEU H H 8.098 0.001 1 30 231 8 LEU HA H 4.301 0.000 1 31 231 8 LEU HB2 H 1.628 0.000 1 32 231 8 LEU HB3 H 1.628 0.000 1 33 231 8 LEU HG H 1.628 0.000 1 34 231 8 LEU HD1 H 0.857 0.000 1 35 231 8 LEU HD2 H 0.857 0.000 1 36 231 8 LEU C C 177.595 0.000 1 37 231 8 LEU N N 122.601 0.037 1 38 232 9 LEU H H 8.171 0.006 1 39 232 9 LEU C C 177.541 0.000 1 40 232 9 LEU N N 122.394 0.104 1 41 233 10 SER H H 8.141 0.001 1 42 233 10 SER HA H 4.354 0.000 1 43 233 10 SER HB2 H 3.854 0.016 1 44 233 10 SER HB3 H 3.854 0.016 1 45 233 10 SER C C 174.379 0.000 1 46 233 10 SER N N 116.050 0.021 1 47 234 11 ASP H H 8.332 0.006 1 48 234 11 ASP HA H 4.673 0.003 1 49 234 11 ASP HB2 H 2.711 0.012 2 50 234 11 ASP HB3 H 2.684 0.016 2 51 234 11 ASP C C 176.752 0.000 1 52 234 11 ASP CA C 53.844 0.170 1 53 234 11 ASP CB C 40.807 0.069 1 54 234 11 ASP N N 122.583 0.020 1 55 235 12 THR H H 8.170 0.003 1 56 235 12 THR HA H 4.342 0.004 1 57 235 12 THR HB H 4.342 0.012 1 58 235 12 THR HG2 H 1.192 0.004 1 59 235 12 THR C C 175.200 0.000 1 60 235 12 THR CA C 61.674 0.018 1 61 235 12 THR CB C 69.145 0.061 1 62 235 12 THR CG2 C 21.209 0.023 1 63 235 12 THR N N 114.206 0.098 1 64 236 13 THR H H 8.218 0.003 1 65 236 13 THR HA H 4.216 0.002 1 66 236 13 THR HB H 4.213 0.007 1 67 236 13 THR HG2 H 1.200 0.003 1 68 236 13 THR C C 175.052 0.000 1 69 236 13 THR CA C 62.625 0.030 1 70 236 13 THR CB C 69.166 0.109 1 71 236 13 THR CG2 C 21.329 0.059 1 72 236 13 THR N N 116.713 0.018 1 73 237 14 GLU H H 8.425 0.004 1 74 237 14 GLU HA H 4.213 0.007 1 75 237 14 GLU HB2 H 2.016 0.010 2 76 237 14 GLU HB3 H 1.952 0.003 2 77 237 14 GLU HG2 H 2.241 0.005 2 78 237 14 GLU HG3 H 2.239 0.006 2 79 237 14 GLU C C 176.868 0.000 1 80 237 14 GLU CA C 56.773 0.075 1 81 237 14 GLU CB C 29.695 0.020 1 82 237 14 GLU CG C 35.922 0.041 1 83 237 14 GLU N N 123.301 0.055 1 84 238 15 ARG H H 8.283 0.007 1 85 238 15 ARG HA H 4.257 0.015 1 86 238 15 ARG HB2 H 1.815 0.015 2 87 238 15 ARG HB3 H 1.766 0.018 2 88 238 15 ARG HG2 H 1.620 0.004 1 89 238 15 ARG HG3 H 1.620 0.004 1 90 238 15 ARG HD2 H 3.168 0.004 2 91 238 15 ARG HD3 H 3.175 0.006 2 92 238 15 ARG C C 176.627 0.000 1 93 238 15 ARG CA C 56.138 0.060 1 94 238 15 ARG CB C 30.320 0.046 1 95 238 15 ARG CG C 26.762 0.011 1 96 238 15 ARG CD C 42.901 0.057 1 97 238 15 ARG N N 122.036 0.063 1 98 239 16 GLN H H 8.389 0.007 1 99 239 16 GLN HA H 4.235 0.010 1 100 239 16 GLN HB2 H 2.000 0.010 2 101 239 16 GLN HB3 H 2.059 0.013 2 102 239 16 GLN HG2 H 2.360 0.003 2 103 239 16 GLN HG3 H 2.359 0.003 2 104 239 16 GLN C C 176.478 0.000 1 105 239 16 GLN CA C 56.043 0.062 1 106 239 16 GLN CB C 30.399 0.000 1 107 239 16 GLN CG C 33.443 0.025 1 108 239 16 GLN N N 121.421 0.120 1 109 240 17 GLN H H 8.380 0.005 1 110 240 17 GLN HA H 4.235 0.004 1 111 240 17 GLN HB2 H 2.029 0.031 2 112 240 17 GLN HB3 H 2.048 0.025 2 113 240 17 GLN HG2 H 2.364 0.005 1 114 240 17 GLN HG3 H 2.364 0.005 1 115 240 17 GLN HE21 H 7.549 0.000 1 116 240 17 GLN HE22 H 6.903 0.000 1 117 240 17 GLN C C 175.819 0.000 1 118 240 17 GLN CA C 55.795 0.029 1 119 240 17 GLN CB C 28.702 0.181 1 120 240 17 GLN CG C 33.428 0.011 1 121 240 17 GLN N N 121.551 0.093 1 122 240 17 GLN NE2 N 111.721 0.006 1 123 241 18 ALA H H 8.292 0.006 1 124 241 18 ALA HA H 4.261 0.005 1 125 241 18 ALA HB H 1.370 0.003 1 126 241 18 ALA C C 177.947 0.000 1 127 241 18 ALA CA C 52.141 0.141 1 128 241 18 ALA CB C 18.762 0.043 1 129 241 18 ALA N N 125.113 0.098 1 130 242 19 LEU H H 8.183 0.006 1 131 242 19 LEU HA H 4.283 0.010 1 132 242 19 LEU HB2 H 1.637 0.002 2 133 242 19 LEU HB3 H 1.564 0.002 2 134 242 19 LEU HG H 1.630 0.000 1 135 242 19 LEU HD1 H 0.874 0.013 2 136 242 19 LEU HD2 H 0.875 0.013 2 137 242 19 LEU C C 177.504 0.000 1 138 242 19 LEU CA C 54.861 0.024 1 139 242 19 LEU CB C 41.913 0.008 1 140 242 19 LEU CG C 26.685 0.004 1 141 242 19 LEU CD1 C 23.212 0.113 2 142 242 19 LEU CD2 C 24.508 0.116 2 143 242 19 LEU N N 121.556 0.067 1 144 243 20 ALA H H 8.206 0.006 1 145 243 20 ALA HA H 4.261 0.007 1 146 243 20 ALA HB H 1.372 0.003 1 147 243 20 ALA C C 177.678 0.000 1 148 243 20 ALA CA C 52.292 0.056 1 149 243 20 ALA CB C 18.771 0.031 1 150 243 20 ALA N N 124.351 0.050 1 151 244 21 ASP H H 8.206 0.004 1 152 244 21 ASP HA H 4.540 0.004 1 153 244 21 ASP HB2 H 2.668 0.004 2 154 244 21 ASP HB3 H 2.613 0.037 2 155 244 21 ASP C C 176.353 0.000 1 156 244 21 ASP CA C 54.102 0.127 1 157 244 21 ASP CB C 40.790 0.030 1 158 244 21 ASP N N 119.146 0.033 1 159 245 22 GLU H H 8.215 0.003 1 160 245 22 GLU HA H 4.287 0.007 1 161 245 22 GLU HB2 H 2.043 0.003 2 162 245 22 GLU HB3 H 1.943 0.006 2 163 245 22 GLU HG2 H 2.225 0.021 2 164 245 22 GLU HG3 H 2.253 0.013 2 165 245 22 GLU C C 176.717 0.000 1 166 245 22 GLU CA C 56.173 0.133 1 167 245 22 GLU CB C 30.098 0.032 1 168 245 22 GLU CG C 35.945 0.013 1 169 245 22 GLU N N 120.859 0.046 1 170 246 23 VAL H H 8.159 0.004 1 171 246 23 VAL HA H 4.114 0.004 1 172 246 23 VAL HB H 2.100 0.003 1 173 246 23 VAL HG1 H 0.955 0.005 1 174 246 23 VAL HG2 H 0.956 0.005 1 175 246 23 VAL C C 176.840 0.000 1 176 246 23 VAL CA C 62.218 0.035 1 177 246 23 VAL CB C 32.348 0.021 1 178 246 23 VAL CG1 C 20.789 0.012 1 179 246 23 VAL CG2 C 20.789 0.012 1 180 246 23 VAL N N 120.686 0.067 1 181 247 24 GLY H H 8.564 0.004 1 182 247 24 GLY HA2 H 4.019 0.008 1 183 247 24 GLY HA3 H 4.019 0.008 1 184 247 24 GLY C C 174.509 0.000 1 185 247 24 GLY CA C 44.955 0.062 1 186 247 24 GLY N N 112.659 0.044 1 187 248 25 SER H H 8.302 0.006 1 188 248 25 SER HA H 4.437 0.003 1 189 248 25 SER HB2 H 3.875 0.004 1 190 248 25 SER HB3 H 3.875 0.004 1 191 248 25 SER C C 175.062 0.000 1 192 248 25 SER CA C 58.258 0.025 1 193 248 25 SER CB C 63.404 0.000 1 194 248 25 SER N N 115.960 0.041 1 195 249 26 GLU H H 8.831 0.006 1 196 249 26 GLU HA H 4.324 0.004 1 197 249 26 GLU HB2 H 2.093 0.009 2 198 249 26 GLU HB3 H 1.971 0.005 2 199 249 26 GLU HG2 H 2.322 0.014 2 200 249 26 GLU HG3 H 2.265 0.012 2 201 249 26 GLU C C 177.138 0.000 1 202 249 26 GLU CA C 56.915 0.062 1 203 249 26 GLU CB C 29.353 0.015 1 204 249 26 GLU CG C 35.951 0.042 1 205 249 26 GLU N N 123.253 0.040 1 206 250 27 VAL H H 8.207 0.009 1 207 250 27 VAL HA H 4.093 0.023 1 208 250 27 VAL HB H 2.135 0.010 1 209 250 27 VAL HG1 H 0.900 0.011 2 210 250 27 VAL HG2 H 0.942 0.008 2 211 250 27 VAL C C 176.337 0.000 1 212 250 27 VAL CA C 62.894 0.077 1 213 250 27 VAL CB C 32.313 0.044 1 214 250 27 VAL CG1 C 20.994 0.009 2 215 250 27 VAL CG2 C 20.272 0.023 2 216 250 27 VAL N N 119.701 0.063 1 217 251 28 THR H H 7.864 0.006 1 218 251 28 THR HA H 4.327 0.012 1 219 251 28 THR HB H 4.321 0.007 1 220 251 28 THR HG2 H 1.180 0.004 1 221 251 28 THR C C 174.778 0.000 1 222 251 28 THR CA C 61.441 0.073 1 223 251 28 THR CB C 69.601 0.044 1 224 251 28 THR CG2 C 21.921 0.034 1 225 251 28 THR N N 113.849 0.057 1 226 252 29 GLY H H 8.396 0.013 1 227 252 29 GLY HA2 H 4.292 0.014 2 228 252 29 GLY HA3 H 3.862 0.012 2 229 252 29 GLY C C 175.839 0.000 1 230 252 29 GLY CA C 45.603 0.091 1 231 252 29 GLY N N 109.589 0.087 1 232 253 30 SER H H 8.416 0.011 1 233 253 30 SER HA H 4.309 0.004 1 234 253 30 SER HB2 H 3.908 0.009 2 235 253 30 SER HB3 H 3.990 0.036 2 236 253 30 SER C C 176.043 0.000 1 237 253 30 SER CA C 59.925 0.025 1 238 253 30 SER CB C 62.985 0.053 1 239 253 30 SER N N 116.176 0.031 1 240 254 31 LEU H H 7.894 0.005 1 241 254 31 LEU HA H 4.598 0.013 1 242 254 31 LEU HB2 H 1.452 0.018 1 243 254 31 LEU HD1 H 0.696 0.018 2 244 254 31 LEU HD2 H 0.679 0.010 2 245 254 31 LEU C C 176.907 0.000 1 246 254 31 LEU CA C 54.724 0.028 1 247 254 31 LEU CB C 41.168 0.052 1 248 254 31 LEU CD2 C 25.902 0.061 1 249 254 31 LEU N N 122.957 0.068 1 250 255 32 ASP H H 8.000 0.006 1 251 255 32 ASP HA H 4.268 0.012 1 252 255 32 ASP HB2 H 2.863 0.006 2 253 255 32 ASP HB3 H 2.757 0.006 2 254 255 32 ASP C C 177.505 0.000 1 255 255 32 ASP CA C 57.763 0.016 1 256 255 32 ASP CB C 39.514 0.052 1 257 255 32 ASP N N 121.667 0.052 1 258 256 33 ASP H H 8.087 0.011 1 259 256 33 ASP HA H 4.293 0.004 1 260 256 33 ASP HB2 H 2.597 0.009 2 261 256 33 ASP HB3 H 2.648 0.023 2 262 256 33 ASP C C 178.405 0.000 1 263 256 33 ASP CA C 56.682 0.039 1 264 256 33 ASP CB C 39.702 0.033 1 265 256 33 ASP N N 117.554 0.055 1 266 257 34 LEU H H 7.684 0.003 1 267 257 34 LEU HA H 4.168 0.007 1 268 257 34 LEU HB2 H 2.003 0.006 2 269 257 34 LEU HB3 H 1.604 0.006 2 270 257 34 LEU HG H 1.466 0.003 1 271 257 34 LEU HD1 H 0.797 0.011 2 272 257 34 LEU HD2 H 0.919 0.010 2 273 257 34 LEU C C 178.290 0.000 1 274 257 34 LEU CA C 57.843 0.041 1 275 257 34 LEU CB C 41.161 0.035 1 276 257 34 LEU CG C 26.827 0.038 1 277 257 34 LEU CD1 C 25.926 0.041 1 278 257 34 LEU N N 123.030 0.016 1 279 258 35 ILE H H 8.057 0.005 1 280 258 35 ILE HA H 3.380 0.008 1 281 258 35 ILE HB H 1.919 0.032 1 282 258 35 ILE HG12 H 0.706 0.005 2 283 258 35 ILE HG13 H 1.911 0.004 2 284 258 35 ILE HG2 H 0.650 0.007 1 285 258 35 ILE HD1 H 0.708 0.009 1 286 258 35 ILE C C 177.501 0.000 1 287 258 35 ILE CA C 66.521 0.073 1 288 258 35 ILE CB C 37.374 0.026 1 289 258 35 ILE CG1 C 28.706 0.023 1 290 258 35 ILE CG2 C 16.616 0.030 1 291 258 35 ILE CD1 C 14.477 0.019 1 292 258 35 ILE N N 118.016 0.033 1 293 259 36 VAL H H 7.941 0.007 1 294 259 36 VAL HA H 3.290 0.003 1 295 259 36 VAL HB H 2.184 0.006 1 296 259 36 VAL HG1 H 1.009 0.011 2 297 259 36 VAL HG2 H 1.046 0.005 2 298 259 36 VAL C C 179.007 0.000 1 299 259 36 VAL CA C 66.656 0.043 1 300 259 36 VAL CB C 31.543 0.033 1 301 259 36 VAL CG1 C 20.592 0.024 2 302 259 36 VAL CG2 C 23.146 0.033 2 303 259 36 VAL N N 117.824 0.068 1 304 260 37 ASN H H 8.336 0.004 1 305 260 37 ASN HA H 4.390 0.008 1 306 260 37 ASN HB2 H 2.956 0.003 2 307 260 37 ASN HB3 H 2.837 0.002 2 308 260 37 ASN HD21 H 7.471 0.017 1 309 260 37 ASN HD22 H 6.890 0.009 1 310 260 37 ASN C C 177.667 0.000 1 311 260 37 ASN CA C 56.725 0.003 1 312 260 37 ASN CB C 38.588 0.026 1 313 260 37 ASN N N 120.093 0.034 1 314 260 37 ASN ND2 N 112.657 0.063 1 315 261 38 LEU H H 8.744 0.008 1 316 261 38 LEU HA H 4.035 0.012 1 317 261 38 LEU HB2 H 1.937 0.043 2 318 261 38 LEU HB3 H 1.447 0.007 2 319 261 38 LEU HG H 2.010 0.006 1 320 261 38 LEU HD1 H 0.904 0.022 2 321 261 38 LEU HD2 H 0.916 0.013 2 322 261 38 LEU C C 180.182 0.000 1 323 261 38 LEU CA C 57.720 0.043 1 324 261 38 LEU CB C 42.159 0.022 1 325 261 38 LEU CG C 26.302 0.076 1 326 261 38 LEU CD1 C 26.302 0.057 2 327 261 38 LEU CD2 C 21.544 0.026 2 328 261 38 LEU N N 119.454 0.033 1 329 262 39 VAL H H 8.604 0.009 1 330 262 39 VAL HA H 3.437 0.005 1 331 262 39 VAL HB H 2.004 0.005 1 332 262 39 VAL HG1 H 0.909 0.033 2 333 262 39 VAL HG2 H 0.746 0.021 2 334 262 39 VAL C C 178.863 0.000 1 335 262 39 VAL CA C 65.859 0.038 1 336 262 39 VAL CB C 31.509 0.060 1 337 262 39 VAL CG1 C 23.220 0.035 2 338 262 39 VAL CG2 C 24.053 0.030 2 339 262 39 VAL N N 118.178 0.080 1 340 263 40 SER H H 8.449 0.006 1 341 263 40 SER HA H 4.353 0.008 1 342 263 40 SER HB2 H 4.111 0.006 2 343 263 40 SER HB3 H 4.199 0.003 2 344 263 40 SER C C 176.899 0.000 1 345 263 40 SER CA C 62.755 0.011 1 346 263 40 SER CB C 62.911 0.040 1 347 263 40 SER N N 115.458 0.040 1 348 264 41 GLN H H 7.506 0.010 1 349 264 41 GLN HA H 4.108 0.002 1 350 264 41 GLN HB2 H 2.207 0.012 1 351 264 41 GLN HB3 H 2.206 0.012 1 352 264 41 GLN HG2 H 2.555 0.002 1 353 264 41 GLN HG3 H 2.555 0.002 1 354 264 41 GLN C C 177.471 0.000 1 355 264 41 GLN CA C 57.326 0.039 1 356 264 41 GLN CB C 28.698 0.013 1 357 264 41 GLN CG C 33.983 0.028 1 358 264 41 GLN N N 115.329 0.062 1 359 265 42 GLN H H 7.492 0.013 1 360 265 42 GLN HA H 4.478 0.006 1 361 265 42 GLN HB2 H 2.210 0.006 2 362 265 42 GLN HB3 H 2.665 0.014 2 363 265 42 GLN HG2 H 2.686 0.008 2 364 265 42 GLN HG3 H 2.219 0.009 2 365 265 42 GLN HE21 H 6.768 0.009 1 366 265 42 GLN HE22 H 7.882 0.010 1 367 265 42 GLN C C 175.947 0.000 1 368 265 42 GLN CA C 53.796 0.069 1 369 265 42 GLN CB C 29.440 0.053 1 370 265 42 GLN CG C 31.932 0.163 1 371 265 42 GLN N N 115.329 0.065 1 372 265 42 GLN NE2 N 113.434 0.057 1 373 266 43 TRP H H 7.745 0.006 1 374 266 43 TRP HA H 4.984 0.003 1 375 266 43 TRP HB2 H 2.982 0.005 2 376 266 43 TRP HB3 H 3.780 0.005 2 377 266 43 TRP HD1 H 7.006 0.004 1 378 266 43 TRP HE1 H 10.068 0.002 1 379 266 43 TRP HE3 H 7.827 0.029 1 380 266 43 TRP HZ2 H 6.665 0.008 1 381 266 43 TRP HZ3 H 6.628 0.003 1 382 266 43 TRP HH2 H 6.914 0.001 1 383 266 43 TRP C C 172.774 0.000 1 384 266 43 TRP CA C 55.558 0.038 1 385 266 43 TRP CB C 27.823 0.067 1 386 266 43 TRP CD1 C 126.236 0.000 1 387 266 43 TRP CE3 C 123.721 0.000 1 388 266 43 TRP CZ2 C 113.749 0.000 1 389 266 43 TRP CZ3 C 119.959 0.000 1 390 266 43 TRP CH2 C 122.732 0.000 1 391 266 43 TRP N N 122.077 0.048 1 392 266 43 TRP NE1 N 128.291 0.035 1 393 267 44 ARG H H 8.223 0.013 1 394 267 44 ARG HA H 4.553 0.008 1 395 267 44 ARG HB2 H 1.682 0.007 1 396 267 44 ARG HB3 H 1.682 0.007 1 397 267 44 ARG HG2 H 1.550 0.042 2 398 267 44 ARG HG3 H 1.495 0.006 2 399 267 44 ARG HD2 H 3.129 0.000 1 400 267 44 ARG HD3 H 3.129 0.000 1 401 267 44 ARG C C 175.661 0.000 1 402 267 44 ARG CA C 53.370 0.065 1 403 267 44 ARG CB C 30.042 0.062 1 404 267 44 ARG CG C 26.897 0.033 1 405 267 44 ARG CD C 43.014 0.000 1 406 267 44 ARG N N 130.733 0.039 1 407 268 45 ARG H H 8.873 0.006 1 408 268 45 ARG HA H 3.967 0.008 1 409 268 45 ARG HB2 H 1.398 0.016 1 410 268 45 ARG HB3 H 1.330 0.076 1 411 268 45 ARG HG2 H 1.016 0.007 2 412 268 45 ARG HG3 H 1.016 0.007 2 413 268 45 ARG CA C 54.708 0.011 1 414 268 45 ARG CB C 27.330 0.000 1 415 268 45 ARG CG C 30.343 0.038 1 416 268 45 ARG N N 127.664 0.076 1 417 269 46 PRO HA H 4.932 0.003 1 418 269 46 PRO HB2 H 2.311 0.005 2 419 269 46 PRO HB3 H 2.312 0.005 2 420 269 46 PRO HG2 H 1.762 0.005 2 421 269 46 PRO HG3 H 1.912 0.016 2 422 269 46 PRO HD2 H 3.438 0.004 2 423 269 46 PRO HD3 H 3.957 0.015 2 424 269 46 PRO CA C 60.853 0.004 1 425 269 46 PRO CB C 30.518 0.017 1 426 269 46 PRO CG C 25.227 0.051 1 427 269 46 PRO CD C 49.343 0.028 1 428 270 47 PRO HA H 4.340 0.004 1 429 270 47 PRO HB2 H 2.362 0.006 2 430 270 47 PRO HB3 H 1.954 0.006 2 431 270 47 PRO HG2 H 2.088 0.012 2 432 270 47 PRO HG3 H 2.026 0.029 2 433 270 47 PRO HD2 H 3.773 0.008 2 434 270 47 PRO HD3 H 3.770 0.011 2 435 270 47 PRO C C 176.393 0.000 1 436 270 47 PRO CA C 64.342 0.044 1 437 270 47 PRO CB C 31.290 0.012 1 438 270 47 PRO CG C 27.123 0.040 1 439 270 47 PRO CD C 50.229 0.037 1 440 271 48 SER H H 7.131 0.005 1 441 271 48 SER HA H 4.132 0.010 1 442 271 48 SER HB2 H 3.698 0.025 2 443 271 48 SER HB3 H 4.143 0.007 2 444 271 48 SER HG H 4.806 0.003 1 445 271 48 SER C C 174.630 0.000 1 446 271 48 SER CA C 57.841 0.031 1 447 271 48 SER CB C 62.175 0.022 1 448 271 48 SER N N 107.228 0.036 1 449 272 49 ALA H H 7.498 0.003 1 450 272 49 ALA HA H 4.113 0.008 1 451 272 49 ALA HB H 1.254 0.006 1 452 272 49 ALA C C 175.804 0.000 1 453 272 49 ALA CA C 52.176 0.076 1 454 272 49 ALA CB C 20.002 0.048 1 455 272 49 ALA N N 123.706 0.056 1 456 273 50 ARG H H 7.390 0.008 1 457 273 50 ARG HA H 4.530 0.005 1 458 273 50 ARG HB2 H 1.886 0.003 2 459 273 50 ARG HB3 H 1.503 0.016 2 460 273 50 ARG HG2 H 1.528 0.008 1 461 273 50 ARG HD2 H 3.050 0.005 2 462 273 50 ARG HD3 H 3.227 0.004 2 463 273 50 ARG C C 175.400 0.000 1 464 273 50 ARG CA C 53.006 0.028 1 465 273 50 ARG CB C 33.544 0.035 1 466 273 50 ARG CG C 26.146 0.083 1 467 273 50 ARG CD C 42.789 0.077 1 468 273 50 ARG N N 122.185 0.066 1 469 274 51 ASN H H 9.706 0.019 1 470 274 51 ASN HA H 4.516 0.008 1 471 274 51 ASN HB2 H 2.717 0.003 2 472 274 51 ASN HB3 H 2.594 0.002 2 473 274 51 ASN HD21 H 6.475 0.014 1 474 274 51 ASN HD22 H 7.218 0.012 1 475 274 51 ASN C C 177.555 0.000 1 476 274 51 ASN CA C 54.065 0.114 1 477 274 51 ASN CB C 37.241 0.052 1 478 274 51 ASN N N 121.266 0.047 1 479 274 51 ASN ND2 N 110.249 0.050 1 480 275 52 GLY H H 8.620 0.009 1 481 275 52 GLY HA2 H 4.330 0.006 2 482 275 52 GLY HA3 H 3.558 0.008 2 483 275 52 GLY C C 175.169 0.000 1 484 275 52 GLY CA C 45.242 0.027 1 485 275 52 GLY N N 110.873 0.099 1 486 276 53 MET H H 7.495 0.015 1 487 276 53 MET HA H 4.327 0.008 1 488 276 53 MET HB2 H 1.594 0.021 2 489 276 53 MET HB3 H 1.512 0.022 2 490 276 53 MET HG2 H 2.284 0.016 2 491 276 53 MET HG3 H 2.279 0.019 2 492 276 53 MET HE H 1.736 0.006 1 493 276 53 MET C C 174.850 0.000 1 494 276 53 MET CA C 56.240 0.040 1 495 276 53 MET CB C 34.975 0.030 1 496 276 53 MET CG C 31.617 0.037 1 497 276 53 MET CE C 15.950 0.016 1 498 276 53 MET N N 121.105 0.052 1 499 277 54 SER H H 8.158 0.007 1 500 277 54 SER HA H 6.084 0.012 1 501 277 54 SER HB2 H 3.823 0.011 2 502 277 54 SER HB3 H 3.707 0.011 2 503 277 54 SER C C 172.924 0.000 1 504 277 54 SER CA C 56.842 0.016 1 505 277 54 SER CB C 66.157 0.060 1 506 277 54 SER N N 110.836 0.044 1 507 278 55 VAL H H 8.463 0.006 1 508 278 55 VAL HA H 4.903 0.004 1 509 278 55 VAL HB H 2.272 0.007 1 510 278 55 VAL HG1 H 1.091 0.005 2 511 278 55 VAL HG2 H 0.759 0.013 2 512 278 55 VAL C C 171.829 0.000 1 513 278 55 VAL CA C 57.926 0.018 1 514 278 55 VAL CB C 35.898 0.031 1 515 278 55 VAL CG1 C 23.500 0.059 2 516 278 55 VAL CG2 C 20.973 0.007 2 517 278 55 VAL N N 120.052 0.043 1 518 279 56 GLU H H 8.744 0.005 1 519 279 56 GLU HA H 5.439 0.008 1 520 279 56 GLU HB2 H 1.883 0.006 2 521 279 56 GLU HB3 H 2.001 0.004 2 522 279 56 GLU HG2 H 1.999 0.008 2 523 279 56 GLU HG3 H 2.108 0.008 2 524 279 56 GLU C C 174.730 0.000 1 525 279 56 GLU CA C 54.170 0.016 1 526 279 56 GLU CB C 32.777 0.027 1 527 279 56 GLU CG C 37.167 0.043 1 528 279 56 GLU N N 127.635 0.049 1 529 280 57 VAL H H 9.770 0.006 1 530 280 57 VAL HA H 4.857 0.009 1 531 280 57 VAL HB H 2.005 0.004 1 532 280 57 VAL HG1 H 0.769 0.017 2 533 280 57 VAL HG2 H 0.728 0.024 2 534 280 57 VAL C C 173.339 0.000 1 535 280 57 VAL CA C 59.533 0.027 1 536 280 57 VAL CB C 35.788 0.060 1 537 280 57 VAL CG1 C 21.420 0.047 2 538 280 57 VAL CG2 C 22.517 0.062 2 539 280 57 VAL N N 128.937 0.061 1 540 281 58 LEU H H 9.178 0.005 1 541 281 58 LEU HA H 4.919 0.004 1 542 281 58 LEU HB2 H 1.301 0.005 2 543 281 58 LEU HB3 H 1.742 0.005 2 544 281 58 LEU HG H 1.296 0.005 1 545 281 58 LEU HD1 H 0.758 0.006 2 546 281 58 LEU HD2 H 0.747 0.013 2 547 281 58 LEU C C 176.964 0.000 1 548 281 58 LEU CA C 53.311 0.086 1 549 281 58 LEU CB C 43.657 0.033 1 550 281 58 LEU CG C 26.949 0.012 1 551 281 58 LEU CD1 C 23.564 0.026 2 552 281 58 LEU CD2 C 24.993 0.049 2 553 281 58 LEU N N 128.332 0.049 1 554 282 59 ILE H H 9.008 0.004 1 555 282 59 ILE HA H 5.159 0.021 1 556 282 59 ILE HB H 1.822 0.015 1 557 282 59 ILE HG12 H 1.544 0.003 2 558 282 59 ILE HG13 H 1.195 0.004 2 559 282 59 ILE HG2 H 0.978 0.005 1 560 282 59 ILE HD1 H 0.778 0.014 1 561 282 59 ILE C C 173.509 0.000 1 562 282 59 ILE CA C 58.969 0.018 1 563 282 59 ILE CB C 40.464 0.018 1 564 282 59 ILE CG1 C 26.796 0.053 1 565 282 59 ILE CG2 C 18.118 0.017 1 566 282 59 ILE CD1 C 13.480 0.036 1 567 282 59 ILE N N 124.624 0.066 1 568 283 60 GLU H H 7.978 0.005 1 569 283 60 GLU HA H 5.309 0.010 1 570 283 60 GLU HB2 H 2.085 0.008 2 571 283 60 GLU HB3 H 1.791 0.011 2 572 283 60 GLU HG2 H 2.200 0.005 2 573 283 60 GLU HG3 H 2.088 0.003 2 574 283 60 GLU CA C 54.447 0.013 1 575 283 60 GLU CB C 33.291 0.030 1 576 283 60 GLU CG C 37.188 0.053 1 577 283 60 GLU N N 121.935 0.081 1 578 284 61 MET H H 8.734 0.008 1 579 284 61 MET HA H 5.620 0.006 1 580 284 61 MET HB2 H 2.108 0.004 2 581 284 61 MET HB3 H 2.215 0.005 2 582 284 61 MET HG2 H 2.423 0.005 2 583 284 61 MET HG3 H 2.565 0.006 2 584 284 61 MET HE H 1.994 0.002 1 585 284 61 MET CA C 54.329 0.056 1 586 284 61 MET CB C 38.717 0.050 1 587 284 61 MET CG C 32.738 0.016 1 588 284 61 MET CE C 16.908 0.028 1 589 284 61 MET N N 121.435 0.055 1 590 285 62 LEU H H 8.462 0.005 1 591 285 62 LEU HA H 4.940 0.006 1 592 285 62 LEU HB2 H 1.793 0.009 2 593 285 62 LEU HB3 H 1.587 0.009 2 594 285 62 LEU HG H 1.694 0.004 1 595 285 62 LEU HD1 H 0.979 0.003 2 596 285 62 LEU HD2 H 0.856 0.003 2 597 285 62 LEU CA C 52.074 0.007 1 598 285 62 LEU CB C 42.049 0.056 1 599 285 62 LEU CG C 26.544 0.221 1 600 285 62 LEU CD1 C 21.993 0.000 2 601 285 62 LEU CD2 C 24.870 0.036 2 602 285 62 LEU N N 120.588 0.076 1 603 286 63 PRO HA H 2.357 0.008 1 604 286 63 PRO HB2 H 1.504 0.013 2 605 286 63 PRO HB3 H 1.519 0.002 2 606 286 63 PRO HG2 H 1.828 0.002 2 607 286 63 PRO HG3 H 1.622 0.002 2 608 286 63 PRO HD2 H 3.638 0.026 2 609 286 63 PRO HD3 H 3.674 0.016 2 610 286 63 PRO CA C 63.601 0.000 1 611 286 63 PRO CB C 30.882 0.018 1 612 286 63 PRO CG C 26.541 0.015 1 613 286 63 PRO CD C 49.908 0.017 1 614 287 64 ASP H H 6.918 0.002 1 615 287 64 ASP HA H 4.224 0.008 1 616 287 64 ASP HB2 H 2.853 0.002 2 617 287 64 ASP HB3 H 2.435 0.005 2 618 287 64 ASP C C 176.932 0.000 1 619 287 64 ASP CA C 53.032 0.070 1 620 287 64 ASP CB C 39.256 0.034 1 621 287 64 ASP N N 111.766 0.035 1 622 288 65 GLY H H 8.767 0.005 1 623 288 65 GLY HA2 H 3.343 0.005 2 624 288 65 GLY HA3 H 4.493 0.005 2 625 288 65 GLY C C 175.058 0.000 1 626 288 65 GLY CA C 44.768 0.047 1 627 288 65 GLY N N 108.223 0.044 1 628 289 66 THR H H 8.190 0.013 1 629 289 66 THR HA H 3.750 0.006 1 630 289 66 THR HB H 4.014 0.008 1 631 289 66 THR HG2 H 1.089 0.008 1 632 289 66 THR C C 173.664 0.000 1 633 289 66 THR CA C 65.600 0.066 1 634 289 66 THR CB C 68.630 0.081 1 635 289 66 THR CG2 C 20.759 0.016 1 636 289 66 THR N N 119.846 0.045 1 637 290 67 ILE H H 8.247 0.005 1 638 290 67 ILE HA H 4.490 0.007 1 639 290 67 ILE HB H 1.796 0.012 1 640 290 67 ILE HG2 H 0.851 0.010 1 641 290 67 ILE C C 176.228 0.000 1 642 290 67 ILE CA C 61.404 0.018 1 643 290 67 ILE CB C 37.608 0.025 1 644 290 67 ILE CG1 C 28.333 0.000 1 645 290 67 ILE CG2 C 16.881 0.029 1 646 290 67 ILE CD1 C 13.088 0.000 1 647 290 67 ILE N N 127.672 0.055 1 648 291 68 THR H H 8.889 0.010 1 649 291 68 THR HA H 4.317 0.002 1 650 291 68 THR HB H 4.128 0.005 1 651 291 68 THR HG2 H 1.111 0.004 1 652 291 68 THR C C 175.300 0.000 1 653 291 68 THR CA C 61.661 0.053 1 654 291 68 THR CB C 68.542 0.041 1 655 291 68 THR CG2 C 22.507 0.017 1 656 291 68 THR N N 121.092 0.046 1 657 292 69 ASN H H 7.642 0.005 1 658 292 69 ASN HA H 4.826 0.002 1 659 292 69 ASN HB2 H 2.735 0.007 2 660 292 69 ASN HB3 H 2.606 0.005 2 661 292 69 ASN HD21 H 7.497 0.003 1 662 292 69 ASN HD22 H 6.825 0.004 1 663 292 69 ASN C C 172.516 0.000 1 664 292 69 ASN CA C 52.220 0.052 1 665 292 69 ASN CB C 41.275 0.040 1 666 292 69 ASN N N 117.549 0.022 1 667 292 69 ASN ND2 N 112.055 0.029 1 668 293 70 ALA H H 7.785 0.003 1 669 293 70 ALA HA H 5.213 0.025 1 670 293 70 ALA HB H 1.171 0.028 1 671 293 70 ALA C C 174.910 0.000 1 672 293 70 ALA CA C 51.137 0.049 1 673 293 70 ALA CB C 20.968 0.022 1 674 293 70 ALA N N 122.637 0.046 1 675 294 71 SER H H 8.437 0.008 1 676 294 71 SER HB2 H 3.789 0.003 2 677 294 71 SER HB3 H 3.692 0.005 2 678 294 71 SER C C 172.740 0.000 1 679 294 71 SER CA C 56.021 0.079 1 680 294 71 SER CB C 65.273 0.040 1 681 294 71 SER N N 115.863 0.057 1 682 295 72 VAL H H 9.018 0.004 1 683 295 72 VAL HA H 3.936 0.004 1 684 295 72 VAL HB H 2.031 0.007 1 685 295 72 VAL HG1 H 0.780 0.025 2 686 295 72 VAL HG2 H 0.877 0.003 2 687 295 72 VAL C C 175.770 0.000 1 688 295 72 VAL CA C 63.737 0.028 1 689 295 72 VAL CB C 31.254 0.045 1 690 295 72 VAL CG1 C 20.439 0.019 2 691 295 72 VAL CG2 C 22.402 0.006 2 692 295 72 VAL N N 123.797 0.028 1 693 296 73 SER H H 9.171 0.006 1 694 296 73 SER HA H 4.523 0.013 1 695 296 73 SER HB2 H 3.698 0.006 2 696 296 73 SER HB3 H 3.573 0.003 2 697 296 73 SER C C 175.629 0.000 1 698 296 73 SER CA C 58.445 0.014 1 699 296 73 SER CB C 63.172 0.064 1 700 296 73 SER N N 126.478 0.045 1 701 297 74 ARG H H 7.587 0.003 1 702 297 74 ARG HA H 4.431 0.004 1 703 297 74 ARG HB2 H 1.689 0.020 2 704 297 74 ARG HB3 H 1.716 0.012 2 705 297 74 ARG HG2 H 1.585 0.001 1 706 297 74 ARG HG3 H 1.585 0.001 1 707 297 74 ARG HD2 H 3.145 0.006 2 708 297 74 ARG HD3 H 3.226 0.002 2 709 297 74 ARG C C 174.464 0.000 1 710 297 74 ARG CA C 56.352 0.009 1 711 297 74 ARG CB C 31.166 0.032 1 712 297 74 ARG CG C 26.130 0.046 1 713 297 74 ARG CD C 42.170 0.044 1 714 297 74 ARG N N 122.165 0.036 1 715 298 75 SER H H 8.880 0.005 1 716 298 75 SER HA H 4.372 0.006 1 717 298 75 SER HB2 H 3.624 0.004 2 718 298 75 SER HB3 H 3.963 0.006 2 719 298 75 SER C C 175.904 0.000 1 720 298 75 SER CA C 57.735 0.015 1 721 298 75 SER CB C 63.086 0.041 1 722 298 75 SER N N 119.985 0.070 1 723 299 76 SER H H 10.190 0.002 1 724 299 76 SER HA H 4.839 0.004 1 725 299 76 SER HB2 H 3.769 0.005 2 726 299 76 SER HB3 H 3.983 0.013 2 727 299 76 SER HG H 5.497 0.012 1 728 299 76 SER C C 177.101 0.000 1 729 299 76 SER CA C 60.389 0.000 1 730 299 76 SER CB C 66.744 0.110 1 731 299 76 SER N N 126.183 0.040 1 732 300 77 GLY H H 9.334 0.006 1 733 300 77 GLY HA2 H 3.625 0.010 2 734 300 77 GLY HA3 H 4.376 0.007 2 735 300 77 GLY C C 171.867 0.000 1 736 300 77 GLY CA C 44.609 0.062 1 737 300 77 GLY N N 112.315 0.053 1 738 301 78 ASP H H 8.582 0.006 1 739 301 78 ASP HA H 4.911 0.007 1 740 301 78 ASP HB2 H 2.149 0.006 2 741 301 78 ASP HB3 H 2.855 0.005 2 742 301 78 ASP C C 174.333 0.000 1 743 301 78 ASP CA C 52.724 0.037 1 744 301 78 ASP CB C 43.793 0.041 1 745 301 78 ASP N N 124.300 0.127 1 746 302 79 LYS H H 9.192 0.006 1 747 302 79 LYS HA H 4.189 0.003 1 748 302 79 LYS HB2 H 1.937 0.008 2 749 302 79 LYS HB3 H 1.937 0.008 2 750 302 79 LYS HG2 H 1.589 0.004 2 751 302 79 LYS HG3 H 1.476 0.007 2 752 302 79 LYS HD2 H 1.708 0.004 1 753 302 79 LYS HD3 H 1.708 0.004 1 754 302 79 LYS HE2 H 2.996 0.002 1 755 302 79 LYS HE3 H 2.995 0.002 1 756 302 79 LYS CA C 60.953 0.006 1 757 302 79 LYS CB C 29.003 0.021 1 758 302 79 LYS CG C 25.267 0.034 1 759 302 79 LYS CD C 28.665 0.034 1 760 302 79 LYS CE C 41.501 0.047 1 761 302 79 LYS N N 126.850 0.083 1 762 303 80 PRO HA H 4.323 0.019 1 763 303 80 PRO HB2 H 2.315 0.004 2 764 303 80 PRO HB3 H 1.777 0.011 2 765 303 80 PRO HG2 H 1.921 0.011 2 766 303 80 PRO HG3 H 2.230 0.002 2 767 303 80 PRO HD2 H 3.916 0.010 2 768 303 80 PRO HD3 H 3.683 0.003 2 769 303 80 PRO C C 180.268 0.000 1 770 303 80 PRO CA C 66.027 0.023 1 771 303 80 PRO CB C 30.642 0.021 1 772 303 80 PRO CG C 28.231 0.021 1 773 303 80 PRO CD C 49.640 0.010 1 774 304 81 PHE H H 9.027 0.008 1 775 304 81 PHE HA H 3.966 0.009 1 776 304 81 PHE HB2 H 3.677 0.007 2 777 304 81 PHE HB3 H 3.128 0.008 2 778 304 81 PHE HD1 H 7.214 0.014 1 779 304 81 PHE HD2 H 7.214 0.014 1 780 304 81 PHE C C 178.679 0.000 1 781 304 81 PHE CA C 61.605 0.043 1 782 304 81 PHE CB C 38.531 0.032 1 783 304 81 PHE CD1 C 131.965 0.000 1 784 304 81 PHE CD2 C 131.965 0.000 1 785 304 81 PHE N N 122.219 0.042 1 786 305 82 ASP H H 8.772 0.004 1 787 305 82 ASP HA H 4.066 0.005 1 788 305 82 ASP HB2 H 3.134 0.005 2 789 305 82 ASP HB3 H 2.692 0.004 2 790 305 82 ASP C C 177.893 0.000 1 791 305 82 ASP CA C 57.588 0.004 1 792 305 82 ASP CB C 39.743 0.018 1 793 305 82 ASP N N 123.518 0.089 1 794 306 83 SER H H 8.955 0.005 1 795 306 83 SER HA H 4.076 0.026 1 796 306 83 SER HB2 H 3.951 0.006 2 797 306 83 SER HB3 H 3.930 0.022 2 798 306 83 SER C C 177.386 0.000 1 799 306 83 SER CA C 61.274 0.066 1 800 306 83 SER CB C 62.349 0.051 1 801 306 83 SER N N 113.364 0.021 1 802 307 84 SER H H 8.282 0.010 1 803 307 84 SER HA H 4.505 0.002 1 804 307 84 SER HB2 H 4.143 0.004 1 805 307 84 SER HG H 6.099 0.007 1 806 307 84 SER C C 175.454 0.000 1 807 307 84 SER CA C 60.847 0.000 1 808 307 84 SER CB C 62.318 0.015 1 809 307 84 SER N N 119.521 0.034 1 810 308 85 ALA H H 7.071 0.007 1 811 308 85 ALA HA H 2.847 0.003 1 812 308 85 ALA HB H -0.176 0.007 1 813 308 85 ALA C C 177.428 0.000 1 814 308 85 ALA CA C 54.399 0.023 1 815 308 85 ALA CB C 16.835 0.044 1 816 308 85 ALA N N 130.291 0.070 1 817 309 86 VAL H H 7.075 0.006 1 818 309 86 VAL HA H 3.137 0.008 1 819 309 86 VAL HB H 1.920 0.012 1 820 309 86 VAL HG1 H 0.861 0.005 2 821 309 86 VAL HG2 H 0.851 0.010 2 822 309 86 VAL C C 177.940 0.000 1 823 309 86 VAL CA C 66.707 0.048 1 824 309 86 VAL CB C 31.815 0.063 1 825 309 86 VAL CG1 C 21.219 0.010 2 826 309 86 VAL CG2 C 23.116 0.009 2 827 309 86 VAL N N 116.244 0.062 1 828 310 87 ALA H H 8.104 0.003 1 829 310 87 ALA HA H 3.977 0.007 1 830 310 87 ALA HB H 1.440 0.003 1 831 310 87 ALA C C 178.953 0.000 1 832 310 87 ALA CA C 54.584 0.014 1 833 310 87 ALA CB C 17.809 0.012 1 834 310 87 ALA N N 119.429 0.030 1 835 311 88 ALA H H 7.369 0.003 1 836 311 88 ALA HA H 4.066 0.004 1 837 311 88 ALA HB H 1.647 0.005 1 838 311 88 ALA C C 178.165 0.000 1 839 311 88 ALA CA C 54.786 0.038 1 840 311 88 ALA CB C 17.320 0.032 1 841 311 88 ALA N N 119.135 0.084 1 842 312 89 VAL H H 7.085 0.004 1 843 312 89 VAL HA H 3.533 0.004 1 844 312 89 VAL HB H 2.084 0.003 1 845 312 89 VAL HG1 H 1.100 0.010 2 846 312 89 VAL HG2 H 0.938 0.007 2 847 312 89 VAL C C 178.360 0.000 1 848 312 89 VAL CA C 66.005 0.019 1 849 312 89 VAL CB C 31.307 0.040 1 850 312 89 VAL CG1 C 22.509 0.280 2 851 312 89 VAL CG2 C 22.993 0.025 2 852 312 89 VAL N N 112.001 0.082 1 853 313 90 ARG H H 8.263 0.004 1 854 313 90 ARG HA H 3.872 0.007 1 855 313 90 ARG HB2 H 1.872 0.008 1 856 313 90 ARG HB3 H 1.872 0.008 1 857 313 90 ARG HG2 H 1.586 0.004 2 858 313 90 ARG HG3 H 1.839 0.012 2 859 313 90 ARG HD2 H 3.190 0.013 2 860 313 90 ARG HD3 H 3.047 0.006 2 861 313 90 ARG C C 179.672 0.000 1 862 313 90 ARG CA C 58.323 0.035 1 863 313 90 ARG CB C 28.904 0.034 1 864 313 90 ARG CG C 27.109 0.037 1 865 313 90 ARG CD C 42.299 0.042 1 866 313 90 ARG N N 116.802 0.107 1 867 314 91 ASN H H 8.591 0.003 1 868 314 91 ASN HA H 4.488 0.001 1 869 314 91 ASN HB2 H 2.835 0.007 2 870 314 91 ASN HB3 H 2.931 0.004 2 871 314 91 ASN HD21 H 7.588 0.001 1 872 314 91 ASN HD22 H 6.914 0.004 1 873 314 91 ASN C C 177.360 0.000 1 874 314 91 ASN CA C 54.230 0.059 1 875 314 91 ASN CB C 37.646 0.079 1 876 314 91 ASN N N 117.035 0.027 1 877 314 91 ASN ND2 N 110.589 0.004 1 878 315 92 VAL H H 7.455 0.008 1 879 315 92 VAL HA H 3.723 0.009 1 880 315 92 VAL HB H 2.234 0.004 1 881 315 92 VAL HG1 H 1.070 0.011 2 882 315 92 VAL HG2 H 0.890 0.018 2 883 315 92 VAL C C 178.913 0.000 1 884 315 92 VAL CA C 65.793 0.027 1 885 315 92 VAL CB C 31.375 0.066 1 886 315 92 VAL CG1 C 23.668 0.042 2 887 315 92 VAL CG2 C 22.007 0.001 2 888 315 92 VAL N N 121.560 0.032 1 889 316 93 GLY H H 7.321 0.005 1 890 316 93 GLY HA2 H 4.344 0.009 2 891 316 93 GLY HA3 H 3.544 0.004 2 892 316 93 GLY C C 173.942 0.000 1 893 316 93 GLY CA C 47.884 0.077 1 894 316 93 GLY N N 106.073 0.071 1 895 317 94 ARG H H 8.631 0.005 1 896 317 94 ARG HA H 4.946 0.007 1 897 317 94 ARG HB2 H 1.716 0.011 2 898 317 94 ARG HB3 H 1.717 0.011 2 899 317 94 ARG HG2 H 1.187 0.008 2 900 317 94 ARG HG3 H 1.189 0.006 2 901 317 94 ARG HD2 H 3.055 0.013 2 902 317 94 ARG HD3 H 3.087 0.009 2 903 317 94 ARG C C 174.172 0.000 1 904 317 94 ARG CA C 54.806 0.063 1 905 317 94 ARG CB C 32.310 0.027 1 906 317 94 ARG CG C 27.324 0.037 1 907 317 94 ARG CD C 43.004 0.071 1 908 317 94 ARG N N 124.560 0.030 1 909 318 95 ILE H H 8.606 0.009 1 910 318 95 ILE HA H 4.483 0.006 1 911 318 95 ILE HB H 1.900 0.005 1 912 318 95 ILE HG12 H 1.388 0.008 2 913 318 95 ILE HG13 H 0.975 0.009 2 914 318 95 ILE HG2 H 0.823 0.010 1 915 318 95 ILE HD1 H 0.820 0.024 1 916 318 95 ILE CA C 57.848 0.008 1 917 318 95 ILE CB C 37.527 0.046 1 918 318 95 ILE CG1 C 26.443 0.079 1 919 318 95 ILE CG2 C 17.882 0.015 1 920 318 95 ILE CD1 C 13.780 0.000 1 921 318 95 ILE N N 125.160 0.045 1 922 319 96 PRO HA H 4.267 0.004 1 923 319 96 PRO HB2 H 2.180 0.017 2 924 319 96 PRO HB3 H 1.896 0.001 2 925 319 96 PRO HG2 H 1.809 0.004 2 926 319 96 PRO HG3 H 2.033 0.003 2 927 319 96 PRO HD2 H 3.542 0.007 2 928 319 96 PRO HD3 H 4.004 0.035 2 929 319 96 PRO C C 178.187 0.000 1 930 319 96 PRO CA C 64.774 0.032 1 931 319 96 PRO CB C 31.386 0.023 1 932 319 96 PRO CG C 27.200 0.022 1 933 319 96 PRO CD C 50.606 0.034 1 934 320 97 GLU H H 10.155 0.003 1 935 320 97 GLU HA H 3.904 0.005 1 936 320 97 GLU HB2 H 1.836 0.006 2 937 320 97 GLU HB3 H 1.682 0.005 2 938 320 97 GLU HG2 H 2.470 0.005 2 939 320 97 GLU HG3 H 2.212 0.005 2 940 320 97 GLU C C 177.997 0.000 1 941 320 97 GLU CA C 60.385 0.024 1 942 320 97 GLU CB C 28.487 0.021 1 943 320 97 GLU CG C 37.616 0.050 1 944 320 97 GLU N N 121.187 0.078 1 945 321 98 MET H H 7.859 0.006 1 946 321 98 MET HA H 4.177 0.034 1 947 321 98 MET HB2 H 1.767 0.005 1 948 321 98 MET HB3 H 1.768 0.005 1 949 321 98 MET HG2 H 2.951 0.004 2 950 321 98 MET HG3 H 2.522 0.003 2 951 321 98 MET HE H 1.237 0.004 1 952 321 98 MET C C 178.457 0.000 1 953 321 98 MET CA C 56.228 0.020 1 954 321 98 MET CB C 31.616 0.024 1 955 321 98 MET CG C 32.955 0.043 1 956 321 98 MET CE C 17.599 0.021 1 957 321 98 MET N N 116.875 0.038 1 958 322 99 GLN H H 7.771 0.002 1 959 322 99 GLN HA H 4.068 0.005 1 960 322 99 GLN HB2 H 1.977 0.026 2 961 322 99 GLN HB3 H 2.073 0.016 2 962 322 99 GLN HG2 H 2.412 0.013 2 963 322 99 GLN HG3 H 2.348 0.007 2 964 322 99 GLN HE21 H 7.602 0.002 1 965 322 99 GLN HE22 H 6.887 0.006 1 966 322 99 GLN C C 176.364 0.000 1 967 322 99 GLN CA C 57.246 0.037 1 968 322 99 GLN CB C 28.868 0.027 1 969 322 99 GLN CG C 34.362 0.066 1 970 322 99 GLN N N 115.907 0.055 1 971 322 99 GLN NE2 N 110.980 0.001 1 972 323 100 GLN H H 7.305 0.006 1 973 323 100 GLN HA H 4.270 0.002 1 974 323 100 GLN HB2 H 2.162 0.094 1 975 323 100 GLN HB3 H 2.045 0.009 1 976 323 100 GLN HG2 H 2.418 0.026 2 977 323 100 GLN HG3 H 2.280 0.016 2 978 323 100 GLN HE21 H 7.582 0.000 1 979 323 100 GLN HE22 H 6.857 0.000 1 980 323 100 GLN C C 176.392 0.000 1 981 323 100 GLN CA C 55.421 0.021 1 982 323 100 GLN CB C 28.925 0.054 1 983 323 100 GLN CG C 33.810 0.060 1 984 323 100 GLN N N 114.544 0.063 1 985 323 100 GLN NE2 N 112.920 0.003 1 986 324 101 LEU H H 7.434 0.004 1 987 324 101 LEU HA H 4.618 0.005 1 988 324 101 LEU HB2 H 1.866 0.015 2 989 324 101 LEU HB3 H 1.503 0.005 2 990 324 101 LEU HG H 1.810 0.005 1 991 324 101 LEU HD1 H 1.144 0.007 2 992 324 101 LEU HD2 H 0.963 0.013 2 993 324 101 LEU CA C 52.463 0.015 1 994 324 101 LEU CB C 42.584 0.035 1 995 324 101 LEU CG C 26.511 0.023 1 996 324 101 LEU CD1 C 27.739 0.017 2 997 324 101 LEU CD2 C 23.103 0.075 2 998 324 101 LEU N N 120.340 0.042 1 999 325 102 PRO HA H 4.566 0.007 1 1000 325 102 PRO HB2 H 2.519 0.004 2 1001 325 102 PRO HB3 H 2.010 0.006 2 1002 325 102 PRO HG2 H 2.215 0.015 2 1003 325 102 PRO HG3 H 2.149 0.023 2 1004 325 102 PRO HD2 H 4.091 0.030 2 1005 325 102 PRO HD3 H 3.533 0.004 2 1006 325 102 PRO C C 178.122 0.000 1 1007 325 102 PRO CA C 62.183 0.016 1 1008 325 102 PRO CB C 31.814 0.024 1 1009 325 102 PRO CG C 27.766 0.034 1 1010 325 102 PRO CD C 50.596 0.038 1 1011 326 103 ARG H H 8.917 0.005 1 1012 326 103 ARG HA H 4.265 0.004 1 1013 326 103 ARG HB2 H 1.985 0.005 2 1014 326 103 ARG HB3 H 1.871 0.004 2 1015 326 103 ARG HG2 H 1.795 0.003 2 1016 326 103 ARG HG3 H 1.712 0.007 2 1017 326 103 ARG HD2 H 3.438 0.003 2 1018 326 103 ARG HD3 H 3.263 0.003 2 1019 326 103 ARG HE H 8.016 0.002 1 1020 326 103 ARG C C 177.814 0.000 1 1021 326 103 ARG CA C 57.736 0.030 1 1022 326 103 ARG CB C 28.402 0.036 1 1023 326 103 ARG CG C 26.036 0.031 1 1024 326 103 ARG CD C 41.194 0.056 1 1025 326 103 ARG N N 126.583 0.029 1 1026 326 103 ARG NE N 84.250 0.000 1 1027 327 104 ALA H H 9.069 0.005 1 1028 327 104 ALA HA H 4.272 0.003 1 1029 327 104 ALA HB H 1.459 0.006 1 1030 327 104 ALA C C 181.066 0.000 1 1031 327 104 ALA CA C 54.979 0.045 1 1032 327 104 ALA CB C 17.830 0.034 1 1033 327 104 ALA N N 118.638 0.026 1 1034 328 105 THR H H 7.168 0.004 1 1035 328 105 THR HA H 4.043 0.008 1 1036 328 105 THR HB H 4.258 0.021 1 1037 328 105 THR HG2 H 1.427 0.009 1 1038 328 105 THR C C 175.658 0.000 1 1039 328 105 THR CA C 65.774 0.057 1 1040 328 105 THR CB C 68.319 0.072 1 1041 328 105 THR CG2 C 22.913 0.015 1 1042 328 105 THR N N 114.908 0.051 1 1043 329 106 PHE H H 8.249 0.006 1 1044 329 106 PHE HA H 4.047 0.010 1 1045 329 106 PHE HB2 H 3.235 0.015 2 1046 329 106 PHE HB3 H 3.259 0.018 2 1047 329 106 PHE HD1 H 7.402 0.019 1 1048 329 106 PHE HD2 H 7.402 0.019 1 1049 329 106 PHE HE1 H 7.047 0.001 1 1050 329 106 PHE HE2 H 7.047 0.001 1 1051 329 106 PHE C C 177.573 0.000 1 1052 329 106 PHE CA C 63.187 0.051 1 1053 329 106 PHE CB C 39.093 0.045 1 1054 329 106 PHE CD1 C 132.188 0.000 1 1055 329 106 PHE CD2 C 132.188 0.000 1 1056 329 106 PHE CE1 C 131.062 0.000 1 1057 329 106 PHE CE2 C 131.062 0.000 1 1058 329 106 PHE N N 122.787 0.055 1 1059 330 107 ASP H H 9.300 0.003 1 1060 330 107 ASP HA H 4.237 0.010 1 1061 330 107 ASP HB2 H 2.725 0.014 2 1062 330 107 ASP HB3 H 2.602 0.006 2 1063 330 107 ASP C C 177.927 0.000 1 1064 330 107 ASP CA C 57.103 0.019 1 1065 330 107 ASP CB C 39.833 0.028 1 1066 330 107 ASP N N 119.693 0.032 1 1067 331 108 SER H H 7.349 0.008 1 1068 331 108 SER HA H 4.302 0.007 1 1069 331 108 SER HB2 H 3.924 0.011 2 1070 331 108 SER HB3 H 3.887 0.015 2 1071 331 108 SER C C 176.444 0.000 1 1072 331 108 SER CA C 59.940 0.101 1 1073 331 108 SER CB C 63.688 0.065 1 1074 331 108 SER N N 111.802 0.032 1 1075 332 109 LEU H H 7.721 0.005 1 1076 332 109 LEU HA H 4.059 0.005 1 1077 332 109 LEU HB2 H 1.114 0.010 2 1078 332 109 LEU HB3 H 0.078 0.009 2 1079 332 109 LEU HG H 1.414 0.006 1 1080 332 109 LEU HD1 H 0.720 0.005 2 1081 332 109 LEU HD2 H 0.546 0.006 2 1082 332 109 LEU C C 175.806 0.000 1 1083 332 109 LEU CA C 56.144 0.047 1 1084 332 109 LEU CB C 44.572 0.018 1 1085 332 109 LEU CG C 26.688 0.041 1 1086 332 109 LEU CD1 C 25.583 0.029 2 1087 332 109 LEU CD2 C 22.671 0.021 2 1088 332 109 LEU N N 118.721 0.083 1 1089 333 110 TYR H H 7.713 0.004 1 1090 333 110 TYR HA H 4.636 0.009 1 1091 333 110 TYR HB2 H 3.230 0.008 2 1092 333 110 TYR HB3 H 2.125 0.010 2 1093 333 110 TYR HD1 H 6.746 0.014 1 1094 333 110 TYR HD2 H 6.746 0.014 1 1095 333 110 TYR HE1 H 6.534 0.051 1 1096 333 110 TYR HE2 H 6.534 0.051 1 1097 333 110 TYR C C 173.145 0.000 1 1098 333 110 TYR CA C 57.518 0.021 1 1099 333 110 TYR CB C 42.154 0.035 1 1100 333 110 TYR CD1 C 133.691 0.000 1 1101 333 110 TYR CD2 C 133.691 0.000 1 1102 333 110 TYR CE1 C 117.775 0.000 1 1103 333 110 TYR CE2 C 117.775 0.000 1 1104 333 110 TYR N N 114.326 0.057 1 1105 334 111 ARG H H 6.667 0.022 1 1106 334 111 ARG HA H 3.654 0.008 1 1107 334 111 ARG HB2 H 1.635 0.009 2 1108 334 111 ARG HB3 H 1.590 0.013 2 1109 334 111 ARG HG2 H 1.698 0.004 2 1110 334 111 ARG HG3 H 1.938 0.005 2 1111 334 111 ARG HD2 H 3.436 0.002 2 1112 334 111 ARG HD3 H 3.354 0.010 2 1113 334 111 ARG C C 177.459 0.000 1 1114 334 111 ARG CA C 59.055 0.021 1 1115 334 111 ARG CB C 29.931 0.039 1 1116 334 111 ARG CG C 26.975 0.048 1 1117 334 111 ARG CD C 43.021 0.068 1 1118 334 111 ARG N N 118.991 0.039 1 1119 335 112 GLN H H 7.170 0.005 1 1120 335 112 GLN HA H 5.205 0.008 1 1121 335 112 GLN HB2 H 1.913 0.015 2 1122 335 112 GLN HB3 H 1.815 0.008 2 1123 335 112 GLN HG2 H 2.237 0.003 2 1124 335 112 GLN HG3 H 2.238 0.004 2 1125 335 112 GLN HE21 H 7.568 0.014 1 1126 335 112 GLN HE22 H 6.808 0.002 1 1127 335 112 GLN C C 174.553 0.000 1 1128 335 112 GLN CA C 54.386 0.074 1 1129 335 112 GLN CB C 32.243 0.028 1 1130 335 112 GLN CG C 33.977 0.030 1 1131 335 112 GLN N N 110.143 0.034 1 1132 335 112 GLN NE2 N 112.247 0.031 1 1133 336 113 ARG H H 8.257 0.006 1 1134 336 113 ARG HA H 4.258 0.006 1 1135 336 113 ARG HB2 H 1.755 0.015 2 1136 336 113 ARG HB3 H 1.572 0.020 2 1137 336 113 ARG HG2 H 1.536 0.008 2 1138 336 113 ARG HG3 H 1.770 0.006 2 1139 336 113 ARG HD2 H 3.690 0.006 2 1140 336 113 ARG HD3 H 3.483 0.009 2 1141 336 113 ARG HE H 7.032 0.014 1 1142 336 113 ARG C C 173.379 0.000 1 1143 336 113 ARG CA C 53.403 0.012 1 1144 336 113 ARG CB C 33.220 0.044 1 1145 336 113 ARG CG C 25.853 0.050 1 1146 336 113 ARG CD C 40.910 0.076 1 1147 336 113 ARG N N 121.572 0.057 1 1148 336 113 ARG NE N 82.580 0.000 1 1149 337 114 ARG H H 8.128 0.004 1 1150 337 114 ARG HA H 4.937 0.006 1 1151 337 114 ARG HB2 H 1.584 0.007 2 1152 337 114 ARG HB3 H 1.585 0.008 2 1153 337 114 ARG HG2 H 1.596 0.003 2 1154 337 114 ARG HG3 H 1.589 0.007 2 1155 337 114 ARG HD2 H 3.152 0.005 2 1156 337 114 ARG HD3 H 3.141 0.014 2 1157 337 114 ARG C C 175.112 0.000 1 1158 337 114 ARG CA C 55.364 0.015 1 1159 337 114 ARG CB C 32.082 0.047 1 1160 337 114 ARG CG C 27.157 0.031 1 1161 337 114 ARG CD C 43.317 0.095 1 1162 337 114 ARG N N 126.017 0.089 1 1163 338 115 ILE H H 9.451 0.003 1 1164 338 115 ILE HA H 4.660 0.005 1 1165 338 115 ILE HB H 1.661 0.016 1 1166 338 115 ILE HG12 H 0.847 0.010 2 1167 338 115 ILE HG13 H 1.497 0.012 2 1168 338 115 ILE HG2 H 0.274 0.019 1 1169 338 115 ILE HD1 H 0.613 0.004 1 1170 338 115 ILE C C 174.597 0.000 1 1171 338 115 ILE CA C 59.589 0.011 1 1172 338 115 ILE CB C 40.070 0.037 1 1173 338 115 ILE CG1 C 26.343 0.093 1 1174 338 115 ILE CG2 C 18.737 0.050 1 1175 338 115 ILE CD1 C 13.254 0.025 1 1176 338 115 ILE N N 121.586 0.076 1 1177 339 116 ILE H H 9.438 0.009 1 1178 339 116 ILE HA H 4.755 0.005 1 1179 339 116 ILE HB H 1.713 0.003 1 1180 339 116 ILE HG12 H 1.566 0.014 2 1181 339 116 ILE HG13 H 0.922 0.021 2 1182 339 116 ILE HG2 H 0.818 0.016 1 1183 339 116 ILE HD1 H 0.802 0.023 1 1184 339 116 ILE C C 174.510 0.000 1 1185 339 116 ILE CA C 59.891 0.065 1 1186 339 116 ILE CB C 39.650 0.047 1 1187 339 116 ILE CG1 C 28.084 0.096 1 1188 339 116 ILE CG2 C 16.929 0.016 1 1189 339 116 ILE CD1 C 13.285 0.060 1 1190 339 116 ILE N N 128.217 0.043 1 1191 340 117 PHE H H 9.251 0.004 1 1192 340 117 PHE HA H 4.751 0.003 1 1193 340 117 PHE HB2 H 3.074 0.026 2 1194 340 117 PHE HB3 H 2.082 0.007 2 1195 340 117 PHE HD1 H 7.238 0.005 1 1196 340 117 PHE HD2 H 7.238 0.005 1 1197 340 117 PHE HE1 H 6.680 0.008 1 1198 340 117 PHE HE2 H 6.680 0.008 1 1199 340 117 PHE HZ H 6.193 0.035 1 1200 340 117 PHE C C 175.126 0.000 1 1201 340 117 PHE CA C 55.745 0.135 1 1202 340 117 PHE CB C 38.250 0.065 1 1203 340 117 PHE CD1 C 130.557 0.000 1 1204 340 117 PHE CD2 C 130.557 0.000 1 1205 340 117 PHE CE1 C 129.794 0.000 1 1206 340 117 PHE CE2 C 129.794 0.000 1 1207 340 117 PHE CZ C 129.646 0.000 1 1208 340 117 PHE N N 128.286 0.038 1 1209 341 118 LYS H H 8.726 0.006 1 1210 341 118 LYS HA H 5.680 0.010 1 1211 341 118 LYS HB2 H 1.486 0.007 2 1212 341 118 LYS HB3 H 1.786 0.005 2 1213 341 118 LYS HG2 H 1.311 0.018 2 1214 341 118 LYS HG3 H 1.268 0.013 2 1215 341 118 LYS HD2 H 1.624 0.003 1 1216 341 118 LYS HD3 H 1.624 0.003 1 1217 341 118 LYS HE2 H 2.929 0.006 2 1218 341 118 LYS HE3 H 2.931 0.006 2 1219 341 118 LYS CA C 52.787 0.068 1 1220 341 118 LYS CB C 33.710 0.039 1 1221 341 118 LYS CG C 24.279 0.040 1 1222 341 118 LYS CD C 29.184 0.070 1 1223 341 118 LYS CE C 41.186 0.016 1 1224 341 118 LYS N N 123.750 0.062 1 1225 342 119 PRO HA H 4.522 0.010 1 1226 342 119 PRO HB2 H 2.282 0.010 2 1227 342 119 PRO HB3 H 2.117 0.012 2 1228 342 119 PRO HG2 H 2.049 0.018 2 1229 342 119 PRO HG3 H 2.465 0.008 2 1230 342 119 PRO HD2 H 4.993 0.005 2 1231 342 119 PRO HD3 H 4.056 0.010 2 1232 342 119 PRO C C 177.108 0.000 1 1233 342 119 PRO CA C 62.808 0.041 1 1234 342 119 PRO CB C 32.201 0.061 1 1235 342 119 PRO CG C 27.483 0.131 1 1236 342 119 PRO CD C 50.477 0.070 1 1237 343 120 GLU H H 8.497 0.012 1 1238 343 120 GLU HA H 4.560 0.003 1 1239 343 120 GLU HB2 H 1.887 0.004 2 1240 343 120 GLU HB3 H 2.268 0.003 2 1241 343 120 GLU HG2 H 2.350 0.006 1 1242 343 120 GLU HG3 H 2.349 0.007 1 1243 343 120 GLU C C 176.432 0.000 1 1244 343 120 GLU CA C 55.009 0.040 1 1245 343 120 GLU CB C 31.343 0.018 1 1246 343 120 GLU CG C 35.596 0.036 1 1247 343 120 GLU N N 118.211 0.097 1 1248 344 121 ASP H H 9.292 0.007 1 1249 344 121 ASP HA H 4.664 0.003 1 1250 344 121 ASP HB2 H 2.969 0.002 2 1251 344 121 ASP HB3 H 2.638 0.003 2 1252 344 121 ASP C C 176.342 0.000 1 1253 344 121 ASP CA C 53.305 0.052 1 1254 344 121 ASP CB C 40.541 0.045 1 1255 344 121 ASP N N 119.640 0.069 1 1256 345 122 LEU H H 8.902 0.006 1 1257 345 122 LEU HA H 4.488 0.015 1 1258 345 122 LEU HB2 H 1.774 0.004 2 1259 345 122 LEU HB3 H 1.517 0.018 2 1260 345 122 LEU HG H 1.528 0.003 1 1261 345 122 LEU HD1 H 0.623 0.022 2 1262 345 122 LEU HD2 H 0.579 0.011 2 1263 345 122 LEU C C 177.595 0.000 1 1264 345 122 LEU CA C 53.912 0.074 1 1265 345 122 LEU CB C 41.362 0.040 1 1266 345 122 LEU CG C 27.350 0.000 1 1267 345 122 LEU CD1 C 22.450 0.021 2 1268 345 122 LEU CD2 C 26.182 0.051 2 1269 345 122 LEU N N 123.606 0.069 1 1270 346 123 SER H H 8.543 0.008 1 1271 346 123 SER HA H 4.319 0.004 1 1272 346 123 SER HB2 H 3.859 0.004 2 1273 346 123 SER HB3 H 3.857 0.003 2 1274 346 123 SER C C 173.201 0.000 1 1275 346 123 SER CA C 58.852 0.071 1 1276 346 123 SER CB C 63.324 0.046 1 1277 346 123 SER N N 116.312 0.077 1 1278 347 124 LEU H H 7.538 0.012 1 1279 347 124 LEU HA H 4.171 0.015 1 1280 347 124 LEU HB2 H 1.543 0.009 2 1281 347 124 LEU HB3 H 1.528 0.010 2 1282 347 124 LEU HD1 H 0.857 0.002 1 1283 347 124 LEU CA C 56.189 0.027 1 1284 347 124 LEU CB C 43.939 0.052 1 1285 347 124 LEU CD1 C 24.937 0.019 1 1286 347 124 LEU N N 128.325 0.040 1 stop_ save_ save_assignedchem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D HNCO' '2D HBHA(CO)NH' '2D HNCA' '2D CBCA(CO)NH' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D HN(CA)CO' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TolBp _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 ALA HA H 3.994 0.014 1 2 1 1 ALA HB H 1.391 0.013 1 3 1 1 ALA C C 174.104 0.006 1 4 1 1 ALA CA C 51.286 0.096 1 5 1 1 ALA CB C 19.075 0.000 1 6 2 2 ASP H H 9.118 0.005 1 7 2 2 ASP HA H 4.734 0.001 1 8 2 2 ASP HB2 H 2.443 0.004 2 9 2 2 ASP HB3 H 2.647 0.003 2 10 2 2 ASP C C 173.777 0.000 1 11 2 2 ASP CA C 52.903 0.000 1 12 2 2 ASP CB C 39.025 0.001 1 13 2 2 ASP N N 124.927 0.000 1 14 3 3 PRO HA H 4.649 0.009 1 15 3 3 PRO HB2 H 1.839 0.004 2 16 3 3 PRO HB3 H 1.604 0.027 2 17 3 3 PRO HG2 H 2.002 0.005 2 18 3 3 PRO HG3 H 1.813 0.033 2 19 3 3 PRO HD2 H 3.584 0.004 2 20 3 3 PRO HD3 H 3.812 0.003 2 21 3 3 PRO C C 177.475 0.000 1 22 3 3 PRO CA C 62.723 0.191 1 23 3 3 PRO CB C 31.794 0.000 1 24 3 3 PRO CD C 50.034 0.002 1 25 4 4 LEU H H 8.359 0.003 1 26 4 4 LEU HA H 4.393 0.014 1 27 4 4 LEU HB2 H 1.603 0.013 2 28 4 4 LEU HB3 H 1.597 0.019 2 29 4 4 LEU C C 175.487 0.004 1 30 4 4 LEU CA C 53.770 0.025 1 31 4 4 LEU CB C 42.979 0.053 1 32 4 4 LEU N N 123.144 0.000 1 33 5 5 VAL H H 8.224 0.006 1 34 5 5 VAL HA H 4.425 0.001 1 35 5 5 VAL HB H 1.812 0.009 1 36 5 5 VAL HG1 H 0.782 0.012 2 37 5 5 VAL HG2 H 0.831 0.043 2 38 5 5 VAL C C 174.680 0.008 1 39 5 5 VAL CA C 61.310 0.000 1 40 5 5 VAL CB C 33.793 0.000 1 41 5 5 VAL N N 121.079 0.000 1 42 6 6 ILE H H 8.975 0.005 1 43 6 6 ILE HA H 4.154 0.003 1 44 6 6 ILE HB H 1.141 0.011 1 45 6 6 ILE HG12 H 0.878 0.015 2 46 6 6 ILE HG13 H 0.605 0.007 2 47 6 6 ILE HG2 H -0.031 0.006 1 48 6 6 ILE HD1 H 0.300 0.009 1 49 6 6 ILE C C 175.262 0.003 1 50 6 6 ILE CA C 58.467 0.000 1 51 6 6 ILE CB C 36.301 0.042 1 52 6 6 ILE CD1 C 11.575 0.000 1 53 6 6 ILE N N 127.845 0.000 1 54 7 7 SER H H 8.799 0.005 1 55 7 7 SER HA H 5.206 0.003 1 56 7 7 SER HB2 H 4.009 0.007 2 57 7 7 SER HB3 H 3.793 0.004 2 58 7 7 SER C C 173.794 0.000 1 59 7 7 SER CA C 57.657 0.036 1 60 7 7 SER CB C 65.050 0.044 1 61 7 7 SER N N 120.303 0.000 1 62 8 8 SER H H 8.188 0.008 1 63 8 8 SER HA H 4.917 0.004 1 64 8 8 SER HB2 H 3.942 0.010 2 65 8 8 SER HB3 H 3.925 0.030 2 66 8 8 SER C C 177.880 0.000 1 67 8 8 SER CA C 57.204 0.018 1 68 8 8 SER CB C 65.436 0.035 1 69 8 8 SER N N 116.973 0.000 1 70 9 9 GLY H H 8.109 0.004 1 71 9 9 GLY HA2 H 3.344 0.010 2 72 9 9 GLY HA3 H 5.459 0.005 2 73 9 9 GLY C C 173.746 0.000 1 74 9 9 GLY CA C 43.785 0.193 1 75 9 9 GLY N N 106.507 0.000 1 76 10 10 ASN H H 8.571 0.003 1 77 10 10 ASN HA H 4.781 0.006 1 78 10 10 ASN HB2 H 2.705 0.008 2 79 10 10 ASN HB3 H 2.650 0.006 2 80 10 10 ASN HD21 H 6.754 0.001 1 81 10 10 ASN HD22 H 7.669 0.001 1 82 10 10 ASN C C 174.637 0.003 1 83 10 10 ASN CA C 52.104 0.000 1 84 10 10 ASN CB C 38.368 0.073 1 85 10 10 ASN N N 119.143 0.000 1 86 10 10 ASN ND2 N 110.507 0.001 1 87 11 11 ASP H H 8.668 0.003 1 88 11 11 ASP HA H 4.621 0.003 1 89 11 11 ASP HB2 H 2.493 0.003 2 90 11 11 ASP HB3 H 2.780 0.005 2 91 11 11 ASP C C 176.074 0.006 1 92 11 11 ASP CA C 54.518 0.063 1 93 11 11 ASP CB C 40.477 0.104 1 94 11 11 ASP N N 122.032 0.000 1 95 12 12 ARG H H 7.879 0.003 1 96 12 12 ARG HA H 4.301 0.002 1 97 12 12 ARG HB2 H 1.896 0.004 2 98 12 12 ARG HB3 H 1.756 0.005 2 99 12 12 ARG HG2 H 1.600 0.002 2 100 12 12 ARG HG3 H 1.753 0.003 2 101 12 12 ARG HD2 H 3.169 0.003 1 102 12 12 ARG HE H 7.208 0.002 1 103 12 12 ARG C C 175.160 0.001 1 104 12 12 ARG CA C 55.620 0.000 1 105 12 12 ARG CB C 30.287 0.047 1 106 12 12 ARG N N 119.650 0.000 1 107 12 12 ARG NE N 84.770 0.000 1 108 13 13 ALA H H 7.845 0.004 1 109 13 13 ALA HA H 4.033 0.002 1 110 13 13 ALA HB H 1.292 0.001 1 111 13 13 ALA C C 176.618 0.000 1 112 13 13 ALA CA C 53.712 0.000 1 113 13 13 ALA CB C 19.610 0.000 1 114 13 13 ALA N N 130.535 0.000 1 stop_ save_