data_27148 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain chemical shift assignments of wild-type PACT-D3. ; _BMRB_accession_number 27148 _BMRB_flat_file_name bmr27148.str _Entry_type original _Submission_date 2017-06-19 _Accession_date 2017-06-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone and sidechain chemical shift assignments of human PACT, domain 3 (residues 239-313). The construct has four N-terminal non-native residues (GPAM). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heyam Alex . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 723 "13C chemical shifts" 584 "15N chemical shifts" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27143 'PACT-D3 L273R mutant' stop_ _Original_release_date 2017-06-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conserved asymmetry underpins homodimerization of Dicer-associated double-stranded RNA-binding proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29045748 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heyam Alex . . 2 Coupland Claire E. . 3 Degut Clement . . 4 Haley Ruth A. . 5 Baxter Nicola J. . 6 Jakob Leonhard . . 7 Aguiar Pedro M. . 8 Meister Gunter . . 9 Williamson Michael P. . 10 Lagos Dimitris . . 11 Plevin Michael J. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 45 _Journal_issue 21 _Journal_ISSN 1362-4962 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12577 _Page_last 12584 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PACT-D3 homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PACT-D3 state_A' $PACT-D3_wt 'PACT-D3 state_B' $PACT-D3_wt stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; PACT-D3 forms asymmetric homodimers, so each half of the dimer gives rise to a separate set of signals. Additionally, exchange is observed between the two states - we hypothesise this is due to dissociation and reassociation of the dimers. ; save_ ######################## # Monomeric polymers # ######################## save_PACT-D3_wt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PACT-D3_wt _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; GPAMTDYIQLLSEIAKEQGF NITYLDIDELSANGQYQCLA ELSTSPITVCHGSGISCGNA QSDAAHNALQYLKIIAERK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 235 GLY 2 236 PRO 3 237 ALA 4 238 MET 5 239 THR 6 240 ASP 7 241 TYR 8 242 ILE 9 243 GLN 10 244 LEU 11 245 LEU 12 246 SER 13 247 GLU 14 248 ILE 15 249 ALA 16 250 LYS 17 251 GLU 18 252 GLN 19 253 GLY 20 254 PHE 21 255 ASN 22 256 ILE 23 257 THR 24 258 TYR 25 259 LEU 26 260 ASP 27 261 ILE 28 262 ASP 29 263 GLU 30 264 LEU 31 265 SER 32 266 ALA 33 267 ASN 34 268 GLY 35 269 GLN 36 270 TYR 37 271 GLN 38 272 CYS 39 273 LEU 40 274 ALA 41 275 GLU 42 276 LEU 43 277 SER 44 278 THR 45 279 SER 46 280 PRO 47 281 ILE 48 282 THR 49 283 VAL 50 284 CYS 51 285 HIS 52 286 GLY 53 287 SER 54 288 GLY 55 289 ILE 56 290 SER 57 291 CYS 58 292 GLY 59 293 ASN 60 294 ALA 61 295 GLN 62 296 SER 63 297 ASP 64 298 ALA 65 299 ALA 66 300 HIS 67 301 ASN 68 302 ALA 69 303 LEU 70 304 GLN 71 305 TYR 72 306 LEU 73 307 LYS 74 308 ILE 75 309 ILE 76 310 ALA 77 311 GLU 78 312 ARG 79 313 LYS 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 O75569 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $PACT-D3_wt Human 9606 Eukaryota Metazoa Homo sapiens PACT 'Also known as PRKRA' 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 $PACT-D3_wt 'recombinant technology' . Escherichia coli BL21 pETFPP_2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_backbone_assignment _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PACT-D3_wt 1.3 mM '[U-13C; U-15N]' 'sodium chloride' 50 mM 'natural abundance' MES 20 mM 'natural abundance' TCEP 10 mM 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ save_sidechain_assignment _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PACT-D3_wt 2.4 mM '[U-13C; U-15N]' 'sodium chloride' 50 mM 'natural abundance' MES 20 mM 'natural abundance' TCEP 10 mM 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0-3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_York_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_MRC_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_MRC_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_SOFAST-HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N SOFAST-HMQC' _Sample_label $backbone_assignment save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $backbone_assignment save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $backbone_assignment save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sidechain_assignment save_ save_CC(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH-TOCSY _Sample_label $sidechain_assignment save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sidechain_assignment save_ save_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sidechain_assignment save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . 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 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '1H-15N SOFAST-HMQC' HNCACB CBCACONH HNCO CC(CO)NH-TOCSY HCCH-TOCSY '1H-13C HSQC' stop_ loop_ _Sample_label $backbone_assignment $sidechain_assignment stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PACT-D3 state_A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.453 0.002 1 2 2 2 PRO HB2 H 2.286 0.001 2 3 2 2 PRO HB3 H 1.932 0.003 2 4 2 2 PRO HG2 H 1.979 0.001 1 5 2 2 PRO HD2 H 3.556 0.001 1 6 2 2 PRO C C 176.376 . 1 7 2 2 PRO CA C 62.790 0.038 1 8 2 2 PRO CB C 32.208 0.03 1 9 2 2 PRO CG C 27.001 0.017 1 10 2 2 PRO CD C 49.621 0.015 1 11 3 3 ALA H H 8.532 0.002 1 12 3 3 ALA HA H 4.285 0.003 1 13 3 3 ALA HB H 1.372 0.0 1 14 3 3 ALA C C 177.803 . 1 15 3 3 ALA CA C 52.395 0.034 1 16 3 3 ALA CB C 19.108 0.025 1 17 3 3 ALA N N 124.601 0.006 1 18 4 4 MET H H 8.350 0.003 1 19 4 4 MET HA H 4.412 0.003 1 20 4 4 MET HB2 H 1.999 0.014 2 21 4 4 MET HB3 H 2.025 0.013 2 22 4 4 MET HG2 H 2.535 0.02 2 23 4 4 MET HG3 H 2.575 0.009 2 24 4 4 MET C C 175.856 . 1 25 4 4 MET CA C 55.612 0.054 1 26 4 4 MET CB C 32.817 0.028 1 27 4 4 MET CG C 31.870 0.05 1 28 4 4 MET N N 119.593 0.004 1 29 5 5 THR H H 7.801 0.003 1 30 5 5 THR HA H 3.869 0.003 1 31 5 5 THR HB H 3.696 0.005 1 32 5 5 THR HG2 H 0.805 0.004 1 33 5 5 THR C C 173.004 . 1 34 5 5 THR CA C 61.866 0.064 1 35 5 5 THR CB C 69.375 0.069 1 36 5 5 THR CG2 C 21.785 0.091 1 37 5 5 THR N N 114.718 0.053 1 38 6 6 ASP H H 8.124 0.001 1 39 6 6 ASP HA H 4.558 0.006 1 40 6 6 ASP HB2 H 2.418 0.005 2 41 6 6 ASP HB3 H 2.916 0.001 2 42 6 6 ASP C C 175.934 . 1 43 6 6 ASP CA C 52.330 0.027 1 44 6 6 ASP CB C 40.045 0.055 1 45 6 6 ASP N N 124.726 0.029 1 46 7 7 TYR H H 7.543 0.009 1 47 7 7 TYR HA H 4.113 0.003 1 48 7 7 TYR HB2 H 2.932 0.012 2 49 7 7 TYR HB3 H 3.084 0.002 2 50 7 7 TYR C C 177.238 . 1 51 7 7 TYR CA C 61.242 0.05 1 52 7 7 TYR CB C 38.514 0.038 1 53 7 7 TYR N N 122.549 0.041 1 54 8 8 ILE H H 8.027 0.006 1 55 8 8 ILE HA H 3.652 0.002 1 56 8 8 ILE HB H 1.938 0.004 1 57 8 8 ILE HG12 H 1.044 0.009 2 58 8 8 ILE HG13 H 1.589 0.008 2 59 8 8 ILE HG2 H 0.902 0.005 1 60 8 8 ILE HD1 H 0.688 0.007 1 61 8 8 ILE C C 175.067 . 1 62 8 8 ILE CA C 65.141 0.07 1 63 8 8 ILE CB C 37.941 0.093 1 64 8 8 ILE CG1 C 29.195 0.05 1 65 8 8 ILE CG2 C 16.252 0.014 1 66 8 8 ILE CD1 C 13.241 0.021 1 67 8 8 ILE N N 118.158 0.018 1 68 9 9 GLN H H 7.731 0.002 1 69 9 9 GLN HA H 4.058 0.001 1 70 9 9 GLN HB2 H 2.027 0.003 1 71 9 9 GLN HG2 H 2.375 0.001 1 72 9 9 GLN HE21 H 6.757 0.007 1 73 9 9 GLN HE22 H 7.803 0.009 1 74 9 9 GLN C C 179.028 . 1 75 9 9 GLN CA C 58.619 0.054 1 76 9 9 GLN CB C 28.074 0.032 1 77 9 9 GLN CG C 33.465 0.017 1 78 9 9 GLN CD C 179.763 0.0 1 79 9 9 GLN N N 121.607 0.008 1 80 9 9 GLN NE2 N 112.622 0.013 1 81 10 10 LEU H H 8.308 0.003 1 82 10 10 LEU C C 179.769 . 1 83 10 10 LEU CA C 58.356 0.027 1 84 10 10 LEU CB C 42.213 0.048 1 85 10 10 LEU N N 120.667 0.008 1 86 11 11 LEU H H 8.537 0.001 1 87 11 11 LEU HA H 4.250 0.003 1 88 11 11 LEU HB2 H 2.179 0.006 2 89 11 11 LEU HB3 H 1.536 0.006 2 90 11 11 LEU HG H 1.786 0.009 1 91 11 11 LEU HD1 H 1.033 0.002 2 92 11 11 LEU HD2 H 1.110 0.002 2 93 11 11 LEU C C 177.937 . 1 94 11 11 LEU CA C 57.914 0.068 1 95 11 11 LEU CB C 40.983 0.08 1 96 11 11 LEU CG C 26.918 0.028 1 97 11 11 LEU CD1 C 23.004 0.017 2 98 11 11 LEU CD2 C 26.590 0.014 2 99 11 11 LEU N N 119.660 0.022 1 100 12 12 SER H H 7.926 0.003 1 101 12 12 SER HA H 4.053 0.002 1 102 12 12 SER HB2 H 4.036 . 2 103 12 12 SER HB3 H 4.093 0.005 2 104 12 12 SER C C 177.023 . 1 105 12 12 SER CA C 61.586 0.051 1 106 12 12 SER CB C 62.734 0.051 1 107 12 12 SER N N 114.410 0.007 1 108 13 13 GLU H H 7.880 0.004 1 109 13 13 GLU HA H 4.075 0.003 1 110 13 13 GLU HB2 H 2.126 0.003 2 111 13 13 GLU HB3 H 2.244 0.003 2 112 13 13 GLU HG2 H 2.328 0.01 2 113 13 13 GLU HG3 H 2.485 0.004 2 114 13 13 GLU C C 179.407 . 1 115 13 13 GLU CA C 59.297 0.09 1 116 13 13 GLU CB C 29.313 0.02 1 117 13 13 GLU CG C 36.163 0.011 1 118 13 13 GLU N N 121.783 0.011 1 119 14 14 ILE H H 7.828 0.006 1 120 14 14 ILE HA H 3.847 0.007 1 121 14 14 ILE HB H 1.974 0.003 1 122 14 14 ILE HG12 H 1.339 0.002 2 123 14 14 ILE HG13 H 1.678 0.005 2 124 14 14 ILE HG2 H 1.032 0.004 1 125 14 14 ILE HD1 H 0.865 0.002 1 126 14 14 ILE C C 177.404 . 1 127 14 14 ILE CA C 64.297 0.064 1 128 14 14 ILE CB C 37.733 0.028 1 129 14 14 ILE CG1 C 29.043 0.037 1 130 14 14 ILE CG2 C 17.547 0.035 1 131 14 14 ILE CD1 C 12.725 0.027 1 132 14 14 ILE N N 122.419 0.021 1 133 15 15 ALA H H 8.337 0.005 1 134 15 15 ALA HA H 2.242 0.008 1 135 15 15 ALA HB H 1.066 0.0 1 136 15 15 ALA C C 179.800 . 1 137 15 15 ALA CA C 54.833 0.053 1 138 15 15 ALA CB C 18.665 0.056 1 139 15 15 ALA N N 123.486 0.014 1 140 16 16 LYS H H 7.410 0.005 1 141 16 16 LYS HA H 3.975 0.002 1 142 16 16 LYS HB2 H 1.912 0.005 1 143 16 16 LYS HG2 H 1.566 0.002 2 144 16 16 LYS HG3 H 1.422 0.002 2 145 16 16 LYS HD2 H 1.691 0.003 1 146 16 16 LYS HE2 H 2.966 0.002 1 147 16 16 LYS C C 179.338 . 1 148 16 16 LYS CA C 58.777 0.088 1 149 16 16 LYS CB C 32.253 0.018 1 150 16 16 LYS CG C 24.801 0.022 1 151 16 16 LYS CD C 29.185 0.056 1 152 16 16 LYS CE C 42.018 0.032 1 153 16 16 LYS N N 116.423 0.004 1 154 17 17 GLU H H 7.635 0.004 1 155 17 17 GLU HA H 4.042 0.002 1 156 17 17 GLU HB2 H 2.159 0.008 2 157 17 17 GLU HB3 H 2.185 0.017 2 158 17 17 GLU HG2 H 2.266 0.002 2 159 17 17 GLU HG3 H 2.418 0.003 2 160 17 17 GLU C C 178.553 . 1 161 17 17 GLU CA C 58.939 0.06 1 162 17 17 GLU CB C 30.033 0.028 1 163 17 17 GLU CG C 35.953 0.025 1 164 17 17 GLU N N 119.195 0.008 1 165 18 18 GLN H H 8.494 0.002 1 166 18 18 GLN HA H 4.302 0.002 1 167 18 18 GLN HB2 H 1.954 0.006 2 168 18 18 GLN HB3 H 2.440 0.005 2 169 18 18 GLN HG2 H 2.459 0.001 2 170 18 18 GLN HG3 H 2.606 0.004 2 171 18 18 GLN C C 176.979 . 1 172 18 18 GLN CA C 56.766 0.122 1 173 18 18 GLN CB C 29.131 0.043 1 174 18 18 GLN CG C 34.430 0.032 1 175 18 18 GLN N N 114.810 0.009 1 176 19 19 GLY H H 7.879 0.006 1 177 19 19 GLY HA2 H 3.883 0.001 2 178 19 19 GLY HA3 H 4.082 0.002 2 179 19 19 GLY C C 174.129 . 1 180 19 19 GLY CA C 46.910 0.081 1 181 19 19 GLY N N 109.218 0.015 1 182 20 20 PHE H H 7.809 0.002 1 183 20 20 PHE HA H 5.034 0.006 1 184 20 20 PHE HB2 H 2.825 0.002 2 185 20 20 PHE HB3 H 3.049 0.01 2 186 20 20 PHE C C 172.095 . 1 187 20 20 PHE CA C 54.913 0.05 1 188 20 20 PHE CB C 41.301 0.099 1 189 20 20 PHE N N 115.648 0.01 1 190 21 21 ASN H H 9.035 0.008 1 191 21 21 ASN HA H 5.036 0.008 1 192 21 21 ASN HB2 H 2.737 0.017 2 193 21 21 ASN HB3 H 2.762 0.011 2 194 21 21 ASN HD21 H 6.893 0.005 1 195 21 21 ASN HD22 H 7.520 0.005 1 196 21 21 ASN C C 174.204 . 1 197 21 21 ASN CA C 51.780 0.062 1 198 21 21 ASN CB C 41.493 0.065 1 199 21 21 ASN CG C 176.995 0.001 1 200 21 21 ASN N N 116.916 0.044 1 201 21 21 ASN ND2 N 114.315 0.03 1 202 22 22 ILE H H 8.545 0.002 1 203 22 22 ILE HA H 4.782 0.005 1 204 22 22 ILE HB H 1.508 0.006 1 205 22 22 ILE HG12 H 0.979 0.003 2 206 22 22 ILE HG13 H 1.357 0.004 2 207 22 22 ILE HG2 H 0.361 0.003 1 208 22 22 ILE HD1 H 0.873 0.001 1 209 22 22 ILE C C 175.512 . 1 210 22 22 ILE CA C 60.209 0.053 1 211 22 22 ILE CB C 41.355 0.041 1 212 22 22 ILE CG1 C 28.071 0.053 1 213 22 22 ILE CG2 C 18.272 0.046 1 214 22 22 ILE CD1 C 16.240 0.029 1 215 22 22 ILE N N 121.290 0.01 1 216 23 23 THR H H 8.767 0.005 1 217 23 23 THR HA H 4.466 0.001 1 218 23 23 THR HB H 4.030 0.007 1 219 23 23 THR HG2 H 1.161 0.006 1 220 23 23 THR C C 172.606 . 1 221 23 23 THR CA C 61.705 0.096 1 222 23 23 THR CB C 70.831 0.056 1 223 23 23 THR CG2 C 21.426 0.039 1 224 23 23 THR N N 124.830 0.07 1 225 24 24 TYR H H 8.967 0.008 1 226 24 24 TYR HA H 4.904 0.006 1 227 24 24 TYR HB2 H 2.627 0.001 2 228 24 24 TYR HB3 H 2.766 0.003 2 229 24 24 TYR C C 175.281 . 1 230 24 24 TYR CA C 58.530 0.118 1 231 24 24 TYR CB C 38.941 0.03 1 232 24 24 TYR N N 126.136 0.059 1 233 25 25 LEU H H 9.582 0.006 1 234 25 25 LEU HA H 4.639 0.003 1 235 25 25 LEU HB2 H 2.045 0.004 2 236 25 25 LEU HB3 H 1.403 0.005 2 237 25 25 LEU HG H 1.584 0.004 1 238 25 25 LEU HD1 H 0.841 0.002 2 239 25 25 LEU HD2 H 0.969 0.001 2 240 25 25 LEU C C 174.623 . 1 241 25 25 LEU CA C 52.935 0.041 1 242 25 25 LEU CB C 41.964 0.056 1 243 25 25 LEU CG C 26.171 0.054 1 244 25 25 LEU CD1 C 23.788 0.041 2 245 25 25 LEU CD2 C 25.740 0.024 2 246 25 25 LEU N N 127.022 0.024 1 247 26 26 ASP H H 8.427 0.002 1 248 26 26 ASP HA H 4.669 0.003 1 249 26 26 ASP HB2 H 2.795 0.01 2 250 26 26 ASP HB3 H 2.550 0.004 2 251 26 26 ASP C C 175.755 . 1 252 26 26 ASP CA C 55.498 0.083 1 253 26 26 ASP CB C 41.203 0.078 1 254 26 26 ASP N N 124.545 0.007 1 255 27 27 ILE H H 7.731 0.002 1 256 27 27 ILE HA H 4.262 0.002 1 257 27 27 ILE HB H 1.786 0.006 1 258 27 27 ILE HG12 H 1.498 0.004 2 259 27 27 ILE HG13 H 1.145 0.009 2 260 27 27 ILE HG2 H 1.075 0.002 1 261 27 27 ILE HD1 H 0.730 0.002 1 262 27 27 ILE CA C 60.285 0.056 1 263 27 27 ILE CB C 39.216 0.051 1 264 27 27 ILE CG1 C 27.470 0.021 1 265 27 27 ILE CG2 C 17.516 0.018 1 266 27 27 ILE CD1 C 13.119 0.013 1 267 27 27 ILE N N 123.487 0.031 1 268 28 28 ASP H H 8.752 0.008 1 269 28 28 ASP HA H 4.581 0.004 1 270 28 28 ASP HB2 H 2.732 0.008 2 271 28 28 ASP HB3 H 2.745 . 2 272 28 28 ASP C C 176.282 . 1 273 28 28 ASP CA C 55.714 0.065 1 274 28 28 ASP CB C 40.738 0.072 1 275 28 28 ASP N N 127.602 0.081 1 276 29 29 GLU H H 7.532 0.001 1 277 29 29 GLU HA H 4.319 0.004 1 278 29 29 GLU HB2 H 1.929 0.001 1 279 29 29 GLU HG2 H 2.219 0.003 2 280 29 29 GLU HG3 H 2.266 0.018 2 281 29 29 GLU C C 177.065 . 1 282 29 29 GLU CA C 56.317 0.083 1 283 29 29 GLU CB C 31.302 0.067 1 284 29 29 GLU CG C 35.946 0.001 1 285 29 29 GLU N N 119.928 0.009 1 286 30 30 LEU H H 8.700 0.007 1 287 30 30 LEU HA H 4.516 0.003 1 288 30 30 LEU HB2 H 1.649 0.007 2 289 30 30 LEU HB3 H 1.244 0.006 2 290 30 30 LEU HG H 1.509 0.002 1 291 30 30 LEU HD1 H 0.269 0.006 2 292 30 30 LEU HD2 H 0.706 0.004 2 293 30 30 LEU C C 178.275 . 1 294 30 30 LEU CA C 54.641 0.044 1 295 30 30 LEU CB C 42.433 0.063 1 296 30 30 LEU CG C 26.912 0.025 1 297 30 30 LEU CD1 C 21.875 0.013 2 298 30 30 LEU CD2 C 24.986 0.024 2 299 30 30 LEU N N 126.992 0.035 1 300 31 31 SER H H 9.263 0.014 1 301 31 31 SER HA H 4.380 0.005 1 302 31 31 SER HB2 H 3.795 0.002 2 303 31 31 SER HB3 H 4.272 0.002 2 304 31 31 SER CA C 58.015 0.057 1 305 31 31 SER CB C 64.777 0.073 1 306 31 31 SER N N 116.650 0.026 1 307 32 32 ALA H H 8.934 0.001 1 308 32 32 ALA HA H 4.204 0.001 1 309 32 32 ALA HB H 1.474 0.002 1 310 32 32 ALA C C 178.012 . 1 311 32 32 ALA CA C 54.713 0.043 1 312 32 32 ALA CB C 18.246 0.022 1 313 32 32 ALA N N 124.573 0.016 1 314 33 33 ASN H H 7.851 0.005 1 315 33 33 ASN HA H 4.823 0.001 1 316 33 33 ASN HB2 H 2.880 0.012 2 317 33 33 ASN HB3 H 2.905 0.013 2 318 33 33 ASN C C 175.792 . 1 319 33 33 ASN CA C 52.156 0.041 1 320 33 33 ASN CB C 37.876 0.029 1 321 33 33 ASN N N 112.700 0.016 1 322 34 34 GLY H H 8.172 0.003 1 323 34 34 GLY HA2 H 3.623 0.006 2 324 34 34 GLY HA3 H 4.087 0.002 2 325 34 34 GLY C C 173.757 . 1 326 34 34 GLY CA C 46.124 0.069 1 327 34 34 GLY N N 108.248 0.005 1 328 35 35 GLN H H 7.671 0.001 1 329 35 35 GLN HA H 4.450 0.004 1 330 35 35 GLN HB2 H 1.892 0.006 2 331 35 35 GLN HB3 H 2.241 0.007 2 332 35 35 GLN HG2 H 1.996 0.002 2 333 35 35 GLN HG3 H 2.229 0.002 2 334 35 35 GLN C C 175.840 . 1 335 35 35 GLN CA C 55.520 0.105 1 336 35 35 GLN CB C 29.848 0.071 1 337 35 35 GLN CG C 34.490 0.017 1 338 35 35 GLN N N 117.148 0.011 1 339 36 36 TYR H H 8.423 0.005 1 340 36 36 TYR HA H 4.508 0.003 1 341 36 36 TYR HB2 H 3.016 0.009 2 342 36 36 TYR HB3 H 2.431 0.005 2 343 36 36 TYR C C 175.992 . 1 344 36 36 TYR CA C 58.922 0.126 1 345 36 36 TYR CB C 39.104 0.094 1 346 36 36 TYR N N 120.909 0.016 1 347 37 37 GLN H H 9.468 0.01 1 348 37 37 GLN HA H 5.438 0.003 1 349 37 37 GLN HB2 H 1.972 0.004 2 350 37 37 GLN HB3 H 2.059 0.008 2 351 37 37 GLN HG2 H 2.549 0.005 2 352 37 37 GLN HG3 H 2.324 0.005 2 353 37 37 GLN C C 174.436 . 1 354 37 37 GLN CA C 54.069 0.035 1 355 37 37 GLN CB C 35.024 0.047 1 356 37 37 GLN CG C 35.081 0.022 1 357 37 37 GLN N N 116.582 0.026 1 358 38 38 CYS H H 8.603 0.003 1 359 38 38 CYS HA H 5.092 0.003 1 360 38 38 CYS HB2 H 3.201 0.002 2 361 38 38 CYS HB3 H 2.408 0.001 2 362 38 38 CYS C C 172.235 . 1 363 38 38 CYS CA C 56.943 0.082 1 364 38 38 CYS CB C 30.745 0.029 1 365 38 38 CYS N N 120.427 0.024 1 366 39 39 LEU H H 8.985 0.003 1 367 39 39 LEU HA H 5.430 0.004 1 368 39 39 LEU HB2 H 1.336 0.009 2 369 39 39 LEU HB3 H 1.911 0.005 2 370 39 39 LEU HG H 1.806 0.004 1 371 39 39 LEU HD1 H 0.998 0.002 2 372 39 39 LEU HD2 H 0.998 0.002 2 373 39 39 LEU C C 175.048 . 1 374 39 39 LEU CA C 52.954 0.058 1 375 39 39 LEU CB C 44.296 0.068 1 376 39 39 LEU CG C 26.643 0.016 1 377 39 39 LEU CD1 C 23.394 0.039 2 378 39 39 LEU CD2 C 26.273 0.024 2 379 39 39 LEU N N 123.890 0.035 1 380 40 40 ALA H H 9.192 0.007 1 381 40 40 ALA HA H 4.723 0.007 1 382 40 40 ALA HB H 0.859 0.001 1 383 40 40 ALA C C 174.175 . 1 384 40 40 ALA CA C 50.271 0.087 1 385 40 40 ALA CB C 19.680 0.018 1 386 40 40 ALA N N 124.557 0.032 1 387 41 41 GLU H H 9.020 0.004 1 388 41 41 GLU HA H 4.828 0.002 1 389 41 41 GLU HB2 H 2.336 0.001 1 390 41 41 GLU HG2 H 1.714 0.013 2 391 41 41 GLU HG3 H 1.954 0.005 2 392 41 41 GLU C C 174.998 . 1 393 41 41 GLU CA C 54.515 0.042 1 394 41 41 GLU CB C 32.767 0.01 1 395 41 41 GLU CG C 36.554 0.079 1 396 41 41 GLU N N 124.200 0.023 1 397 42 42 LEU H H 9.736 0.006 1 398 42 42 LEU HA H 5.436 0.003 1 399 42 42 LEU HB2 H 1.732 0.003 2 400 42 42 LEU HB3 H 1.121 0.005 2 401 42 42 LEU HG H 1.655 0.003 1 402 42 42 LEU HD1 H 0.621 0.003 2 403 42 42 LEU HD2 H 0.671 0.002 2 404 42 42 LEU C C 178.188 . 1 405 42 42 LEU CA C 53.071 0.066 1 406 42 42 LEU CB C 42.524 0.072 1 407 42 42 LEU CG C 28.420 0.017 1 408 42 42 LEU CD1 C 24.011 0.103 2 409 42 42 LEU CD2 C 25.282 0.032 2 410 42 42 LEU N N 130.321 0.015 1 411 43 43 SER H H 9.087 0.009 1 412 43 43 SER HA H 4.721 0.01 1 413 43 43 SER HB2 H 3.885 0.003 2 414 43 43 SER HB3 H 4.444 0.003 2 415 43 43 SER C C 177.098 . 1 416 43 43 SER CA C 57.989 0.075 1 417 43 43 SER CB C 62.496 0.068 1 418 43 43 SER N N 121.152 0.015 1 419 44 44 THR H H 7.507 0.004 1 420 44 44 THR HA H 3.984 0.008 1 421 44 44 THR HB H 4.139 0.003 1 422 44 44 THR HG2 H 0.435 0.009 1 423 44 44 THR C C 172.901 . 1 424 44 44 THR CA C 61.611 0.063 1 425 44 44 THR CB C 70.418 0.053 1 426 44 44 THR CG2 C 20.873 0.102 1 427 44 44 THR N N 110.894 0.008 1 428 45 45 SER H H 8.347 0.003 1 429 45 45 SER HA H 4.841 0.002 1 430 45 45 SER HB2 H 3.673 0.005 2 431 45 45 SER HB3 H 3.825 0.002 2 432 45 45 SER CA C 53.990 0.029 1 433 45 45 SER CB C 63.958 0.061 1 434 45 45 SER N N 113.360 0.005 1 435 46 46 PRO HA H 4.839 0.002 1 436 46 46 PRO HB2 H 1.815 0.006 2 437 46 46 PRO HB3 H 2.114 0.004 2 438 46 46 PRO HG2 H 1.800 0.009 2 439 46 46 PRO HG3 H 1.675 0.002 2 440 46 46 PRO HD2 H 3.551 0.003 2 441 46 46 PRO HD3 H 3.420 0.002 2 442 46 46 PRO C C 176.266 . 1 443 46 46 PRO CA C 63.100 0.064 1 444 46 46 PRO CB C 35.253 0.03 1 445 46 46 PRO CG C 25.055 0.05 1 446 46 46 PRO CD C 50.371 0.073 1 447 47 47 ILE H H 8.206 0.003 1 448 47 47 ILE HA H 3.912 0.003 1 449 47 47 ILE HB H 1.979 0.005 1 450 47 47 ILE HG12 H 1.318 0.004 2 451 47 47 ILE HG13 H 1.700 0.004 2 452 47 47 ILE HG2 H 0.818 0.002 1 453 47 47 ILE HD1 H 0.883 0.002 1 454 47 47 ILE C C 175.128 . 1 455 47 47 ILE CA C 62.559 0.112 1 456 47 47 ILE CB C 38.059 0.094 1 457 47 47 ILE CG1 C 28.541 0.057 1 458 47 47 ILE CG2 C 16.905 0.065 1 459 47 47 ILE CD1 C 12.450 0.014 1 460 47 47 ILE N N 125.941 0.01 1 461 48 48 THR H H 7.803 0.002 1 462 48 48 THR HA H 4.860 0.002 1 463 48 48 THR HB H 3.602 0.006 1 464 48 48 THR HG2 H 0.594 0.006 1 465 48 48 THR C C 172.915 . 1 466 48 48 THR CA C 62.254 0.093 1 467 48 48 THR CB C 70.805 0.068 1 468 48 48 THR CG2 C 20.417 0.053 1 469 48 48 THR N N 122.926 0.021 1 470 49 49 VAL H H 8.753 0.006 1 471 49 49 VAL HA H 5.042 0.002 1 472 49 49 VAL HB H 1.846 0.001 1 473 49 49 VAL HG1 H -0.161 0.004 2 474 49 49 VAL HG2 H 0.589 0.004 2 475 49 49 VAL C C 176.296 . 1 476 49 49 VAL CA C 60.782 0.069 1 477 49 49 VAL CB C 33.957 0.036 1 478 49 49 VAL CG1 C 19.911 0.081 2 479 49 49 VAL CG2 C 22.300 0.079 2 480 49 49 VAL N N 126.421 0.042 1 481 50 50 CYS H H 8.924 0.003 1 482 50 50 CYS HA H 5.067 0.002 1 483 50 50 CYS HB2 H 2.971 0.006 2 484 50 50 CYS HB3 H 2.481 0.002 2 485 50 50 CYS C C 172.082 . 1 486 50 50 CYS CA C 57.758 0.053 1 487 50 50 CYS CB C 31.627 0.04 1 488 50 50 CYS N N 124.153 0.043 1 489 51 51 HIS H H 9.720 0.004 1 490 51 51 HIS HA H 5.530 0.005 1 491 51 51 HIS HB2 H 3.081 0.006 2 492 51 51 HIS HB3 H 3.217 0.001 2 493 51 51 HIS C C 172.629 . 1 494 51 51 HIS CA C 54.976 0.111 1 495 51 51 HIS CB C 32.413 0.103 1 496 51 51 HIS N N 123.665 0.055 1 497 52 52 GLY H H 8.525 0.005 1 498 52 52 GLY HA2 H 4.747 0.004 2 499 52 52 GLY HA3 H 3.850 0.004 2 500 52 52 GLY C C 171.775 . 1 501 52 52 GLY CA C 44.516 0.06 1 502 52 52 GLY N N 111.230 0.013 1 503 53 53 SER H H 9.893 0.004 1 504 53 53 SER HA H 5.825 0.007 1 505 53 53 SER HB2 H 3.849 0.001 2 506 53 53 SER HB3 H 3.849 0.002 2 507 53 53 SER C C 173.869 . 1 508 53 53 SER CA C 56.856 0.097 1 509 53 53 SER CB C 67.250 0.086 1 510 53 53 SER N N 115.436 0.02 1 511 54 54 GLY H H 8.756 0.004 1 512 54 54 GLY HA2 H 4.423 0.006 2 513 54 54 GLY HA3 H 3.884 0.004 2 514 54 54 GLY C C 172.512 . 1 515 54 54 GLY CA C 46.338 0.068 1 516 54 54 GLY N N 106.063 0.025 1 517 55 55 ILE H H 8.692 0.002 1 518 55 55 ILE HA H 4.576 0.005 1 519 55 55 ILE HB H 2.310 0.003 1 520 55 55 ILE HG12 H 1.311 0.001 2 521 55 55 ILE HG13 H 1.411 0.003 2 522 55 55 ILE HG2 H 1.086 0.002 1 523 55 55 ILE HD1 H 0.943 0.001 1 524 55 55 ILE C C 174.498 . 1 525 55 55 ILE CA C 62.813 0.072 1 526 55 55 ILE CB C 38.515 0.044 1 527 55 55 ILE CG1 C 26.780 0.031 1 528 55 55 ILE CG2 C 18.342 0.012 1 529 55 55 ILE CD1 C 14.197 0.025 1 530 55 55 ILE N N 113.772 0.072 1 531 56 56 SER H H 7.638 0.003 1 532 56 56 SER HA H 4.319 0.008 1 533 56 56 SER HB2 H 3.818 0.003 2 534 56 56 SER HB3 H 3.983 0.003 2 535 56 56 SER CA C 55.654 0.049 1 536 56 56 SER CB C 66.824 0.102 1 537 56 56 SER N N 112.785 0.014 1 538 57 57 CYS H H 8.766 0.004 1 539 57 57 CYS HA H 3.839 0.002 1 540 57 57 CYS HB2 H 2.734 0.006 2 541 57 57 CYS HB3 H 2.663 0.006 2 542 57 57 CYS CA C 62.348 0.092 1 543 57 57 CYS CB C 26.029 0.025 1 544 57 57 CYS N N 122.019 0.021 1 545 58 58 GLY H H 8.736 0.002 1 546 58 58 GLY HA2 H 3.704 0.007 2 547 58 58 GLY HA3 H 3.777 0.011 2 548 58 58 GLY C C 176.558 . 1 549 58 58 GLY CA C 46.934 0.065 1 550 58 58 GLY N N 108.795 0.03 1 551 59 59 ASN H H 7.901 0.008 1 552 59 59 ASN HA H 4.534 0.005 1 553 59 59 ASN HB2 H 2.730 0.002 2 554 59 59 ASN HB3 H 2.969 0.005 2 555 59 59 ASN C C 177.603 . 1 556 59 59 ASN CA C 56.000 0.056 1 557 59 59 ASN CB C 38.485 0.026 1 558 59 59 ASN N N 121.379 0.071 1 559 60 60 ALA H H 8.159 0.004 1 560 60 60 ALA HA H 3.714 0.002 1 561 60 60 ALA HB H 1.247 0.001 1 562 60 60 ALA C C 178.425 . 1 563 60 60 ALA CA C 55.415 0.073 1 564 60 60 ALA CB C 17.615 0.014 1 565 60 60 ALA N N 123.764 0.003 1 566 61 61 GLN H H 7.617 0.006 1 567 61 61 GLN HA H 4.201 0.007 1 568 61 61 GLN HB2 H 2.011 0.003 2 569 61 61 GLN HB3 H 1.678 0.002 2 570 61 61 GLN HG2 H 2.101 0.002 2 571 61 61 GLN HG3 H 2.353 0.006 2 572 61 61 GLN HE21 H 6.333 0.006 1 573 61 61 GLN HE22 H 7.047 0.02 1 574 61 61 GLN CA C 59.132 0.084 1 575 61 61 GLN CB C 27.441 0.038 1 576 61 61 GLN CG C 33.048 0.076 1 577 61 61 GLN CD C 179.288 . 1 578 61 61 GLN N N 118.380 0.017 1 579 61 61 GLN NE2 N 110.822 0.033 1 580 62 62 SER H H 7.880 0.002 1 581 62 62 SER HA H 4.160 . 1 582 62 62 SER HB2 H 4.169 . 2 583 62 62 SER HB3 H 4.128 . 2 584 62 62 SER C C 176.109 . 1 585 62 62 SER CA C 61.884 . 1 586 62 62 SER CB C 63.016 0.063 1 587 62 62 SER N N 112.991 0.001 1 588 63 63 ASP H H 8.136 0.004 1 589 63 63 ASP HA H 4.600 0.004 1 590 63 63 ASP HB2 H 2.829 0.003 2 591 63 63 ASP HB3 H 2.946 0.008 2 592 63 63 ASP C C 177.683 . 1 593 63 63 ASP CA C 57.679 0.083 1 594 63 63 ASP CB C 42.921 0.054 1 595 63 63 ASP N N 120.822 0.022 1 596 64 64 ALA H H 8.283 0.004 1 597 64 64 ALA HA H 3.975 0.002 1 598 64 64 ALA HB H 1.379 0.001 1 599 64 64 ALA C C 179.574 . 1 600 64 64 ALA CA C 55.344 0.088 1 601 64 64 ALA CB C 17.709 0.073 1 602 64 64 ALA N N 122.443 0.007 1 603 65 65 ALA H H 8.478 0.005 1 604 65 65 ALA HA H 4.080 0.005 1 605 65 65 ALA HB H 1.733 0.002 1 606 65 65 ALA C C 179.428 . 1 607 65 65 ALA CA C 55.064 0.114 1 608 65 65 ALA CB C 17.953 0.051 1 609 65 65 ALA N N 119.778 0.011 1 610 66 66 HIS H H 8.615 0.005 1 611 66 66 HIS HA H 3.798 0.002 1 612 66 66 HIS HB2 H 3.227 0.004 2 613 66 66 HIS HB3 H 2.415 0.003 2 614 66 66 HIS C C 177.508 . 1 615 66 66 HIS CA C 57.659 0.06 1 616 66 66 HIS CB C 28.394 0.053 1 617 66 66 HIS N N 117.750 0.029 1 618 67 67 ASN H H 8.383 0.004 1 619 67 67 ASN HA H 4.368 0.002 1 620 67 67 ASN HB2 H 2.636 0.006 2 621 67 67 ASN HB3 H 2.932 0.004 2 622 67 67 ASN HD21 H 8.406 0.009 1 623 67 67 ASN HD22 H 7.116 0.008 1 624 67 67 ASN C C 177.254 . 1 625 67 67 ASN CA C 56.155 0.054 1 626 67 67 ASN CB C 37.396 0.084 1 627 67 67 ASN CG C 175.705 0.009 1 628 67 67 ASN N N 118.971 0.028 1 629 67 67 ASN ND2 N 115.518 0.054 1 630 68 68 ALA H H 8.457 0.002 1 631 68 68 ALA HA H 4.420 0.009 1 632 68 68 ALA HB H 1.453 0.0 1 633 68 68 ALA C C 179.080 . 1 634 68 68 ALA CA C 55.655 0.041 1 635 68 68 ALA CB C 18.602 0.037 1 636 68 68 ALA N N 124.419 0.013 1 637 69 69 LEU H H 8.594 0.001 1 638 69 69 LEU HA H 4.002 0.007 1 639 69 69 LEU HB2 H 2.172 0.007 2 640 69 69 LEU HB3 H 1.577 0.004 2 641 69 69 LEU HG H 2.007 0.003 1 642 69 69 LEU HD1 H 1.252 0.001 2 643 69 69 LEU HD2 H 0.954 0.004 2 644 69 69 LEU C C 180.233 . 1 645 69 69 LEU CA C 58.342 0.05 1 646 69 69 LEU CB C 42.311 0.045 1 647 69 69 LEU CG C 27.280 0.022 1 648 69 69 LEU CD1 C 27.412 0.013 2 649 69 69 LEU CD2 C 24.466 0.015 2 650 69 69 LEU N N 118.552 0.022 1 651 70 70 GLN H H 7.931 0.002 1 652 70 70 GLN HA H 4.042 0.001 1 653 70 70 GLN HB2 H 2.176 0.005 1 654 70 70 GLN HG2 H 2.216 0.007 2 655 70 70 GLN HG3 H 2.470 0.005 2 656 70 70 GLN HE21 H 6.970 0.007 1 657 70 70 GLN HE22 H 6.472 0.023 1 658 70 70 GLN C C 178.537 . 1 659 70 70 GLN CA C 59.038 0.078 1 660 70 70 GLN CB C 28.723 0.073 1 661 70 70 GLN CG C 34.550 0.057 1 662 70 70 GLN CD C 179.994 0.002 1 663 70 70 GLN N N 118.124 0.009 1 664 70 70 GLN NE2 N 110.438 0.021 1 665 71 71 TYR H H 8.060 0.003 1 666 71 71 TYR HA H 4.107 0.002 1 667 71 71 TYR HB2 H 2.885 0.007 2 668 71 71 TYR HB3 H 2.584 0.001 2 669 71 71 TYR C C 176.575 . 1 670 71 71 TYR CA C 61.317 0.075 1 671 71 71 TYR CB C 37.669 0.078 1 672 71 71 TYR N N 121.991 0.021 1 673 72 72 LEU H H 8.501 0.001 1 674 72 72 LEU HA H 3.672 0.005 1 675 72 72 LEU HB2 H 1.859 0.01 2 676 72 72 LEU HB3 H 1.440 0.01 2 677 72 72 LEU HG H 1.906 0.006 1 678 72 72 LEU HD1 H 0.865 0.001 2 679 72 72 LEU HD2 H 0.737 0.005 2 680 72 72 LEU C C 179.257 . 1 681 72 72 LEU CA C 57.333 0.071 1 682 72 72 LEU CB C 41.384 0.041 1 683 72 72 LEU CG C 27.013 0.032 1 684 72 72 LEU CD1 C 26.467 0.054 2 685 72 72 LEU CD2 C 21.703 0.026 2 686 72 72 LEU N N 118.419 0.009 1 687 73 73 LYS H H 7.564 0.003 1 688 73 73 LYS HA H 3.975 0.002 1 689 73 73 LYS HB2 H 1.912 0.005 1 690 73 73 LYS HG2 H 1.566 0.002 2 691 73 73 LYS HG3 H 1.422 0.002 2 692 73 73 LYS HD2 H 1.691 0.003 1 693 73 73 LYS HE2 H 2.968 0.007 1 694 73 73 LYS C C 177.875 . 1 695 73 73 LYS CA C 58.803 0.126 1 696 73 73 LYS CB C 32.179 0.095 1 697 73 73 LYS CG C 24.801 0.022 1 698 73 73 LYS CD C 29.185 0.056 1 699 73 73 LYS CE C 42.033 0.044 1 700 73 73 LYS N N 118.506 0.029 1 701 74 74 ILE H H 7.511 0.005 1 702 74 74 ILE HA H 3.807 0.007 1 703 74 74 ILE HB H 1.988 0.009 1 704 74 74 ILE HG12 H 1.202 0.007 2 705 74 74 ILE HG13 H 1.685 0.005 2 706 74 74 ILE HG2 H 0.823 0.002 1 707 74 74 ILE HD1 H 0.861 0.001 1 708 74 74 ILE C C 178.758 . 1 709 74 74 ILE CA C 63.790 0.094 1 710 74 74 ILE CB C 37.745 0.089 1 711 74 74 ILE CG1 C 28.337 0.049 1 712 74 74 ILE CG2 C 17.130 0.047 1 713 74 74 ILE CD1 C 13.434 0.037 1 714 74 74 ILE N N 118.903 0.017 1 715 75 75 ILE H H 7.455 0.002 1 716 75 75 ILE HA H 3.848 0.002 1 717 75 75 ILE HB H 1.773 0.002 1 718 75 75 ILE HG12 H 1.133 0.002 2 719 75 75 ILE HG13 H 0.973 0.003 2 720 75 75 ILE HG2 H 0.716 0.004 1 721 75 75 ILE HD1 H 0.661 0.004 1 722 75 75 ILE C C 177.721 . 1 723 75 75 ILE CA C 62.626 0.083 1 724 75 75 ILE CB C 37.492 0.026 1 725 75 75 ILE CG1 C 26.859 0.033 1 726 75 75 ILE CG2 C 17.712 0.092 1 727 75 75 ILE CD1 C 12.452 0.022 1 728 75 75 ILE N N 116.241 0.017 1 729 76 76 ALA H H 7.707 0.003 1 730 76 76 ALA HA H 4.188 0.001 1 731 76 76 ALA HB H 1.473 0.001 1 732 76 76 ALA C C 178.747 . 1 733 76 76 ALA CA C 53.808 0.056 1 734 76 76 ALA CB C 18.913 0.029 1 735 76 76 ALA N N 123.812 0.012 1 736 77 77 GLU H H 7.764 0.002 1 737 77 77 GLU HA H 4.264 0.009 1 738 77 77 GLU HB2 H 1.987 0.004 2 739 77 77 GLU HB3 H 2.135 0.006 2 740 77 77 GLU HG2 H 2.273 0.006 2 741 77 77 GLU HG3 H 2.449 0.004 2 742 77 77 GLU C C 176.526 . 1 743 77 77 GLU CA C 56.533 0.059 1 744 77 77 GLU CB C 29.959 0.033 1 745 77 77 GLU CG C 36.228 0.021 1 746 77 77 GLU N N 116.760 0.007 1 747 78 78 ARG H H 7.698 0.006 1 748 78 78 ARG HA H 4.315 0.002 1 749 78 78 ARG HB2 H 1.800 0.009 2 750 78 78 ARG HB3 H 1.926 0.003 2 751 78 78 ARG HG2 H 1.782 0.007 2 752 78 78 ARG HG3 H 1.684 0.005 2 753 78 78 ARG HD2 H 3.163 0.001 1 754 78 78 ARG HE H 7.412 0.0 1 755 78 78 ARG C C 175.427 . 1 756 78 78 ARG CA C 56.561 0.061 1 757 78 78 ARG CB C 30.565 0.034 1 758 78 78 ARG CG C 27.104 0.023 1 759 78 78 ARG CD C 43.649 0.019 1 760 78 78 ARG N N 121.444 0.011 1 761 78 78 ARG NE N 84.863 0.005 1 762 79 79 LYS H H 7.880 0.003 1 763 79 79 LYS HA H 4.163 0.002 1 764 79 79 LYS HB2 H 1.737 0.005 2 765 79 79 LYS HB3 H 1.854 0.005 2 766 79 79 LYS HG2 H 1.425 0.002 1 767 79 79 LYS HD2 H 1.685 0.002 1 768 79 79 LYS HE2 H 3.006 0.005 1 769 79 79 LYS CA C 57.634 0.033 1 770 79 79 LYS CB C 33.710 0.087 1 771 79 79 LYS CG C 24.758 0.017 1 772 79 79 LYS CD C 29.091 0.021 1 773 79 79 LYS CE C 42.213 0.05 1 774 79 79 LYS N N 128.014 0.01 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '1H-15N SOFAST-HMQC' HNCACB CBCACONH HNCO CC(CO)NH-TOCSY HCCH-TOCSY '1H-13C HSQC' stop_ loop_ _Sample_label $backbone_assignment $sidechain_assignment stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PACT-D3 state_B' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.508 0.002 1 2 2 2 PRO HB2 H 2.379 0.002 2 3 2 2 PRO HB3 H 2.144 0.002 2 4 2 2 PRO HG2 H 1.931 0.002 2 5 2 2 PRO HG3 H 1.817 0.004 2 6 2 2 PRO HD2 H 3.582 0.007 2 7 2 2 PRO HD3 H 3.579 0.01 2 8 2 2 PRO CA C 62.226 0.101 1 9 2 2 PRO CB C 34.609 0.058 1 10 2 2 PRO CG C 24.764 0.028 1 11 2 2 PRO CD C 50.225 0.031 1 12 3 3 ALA H H 8.576 0.001 1 13 3 3 ALA HA H 4.333 0.003 1 14 3 3 ALA HB H 1.375 0.003 1 15 3 3 ALA C C 177.722 . 1 16 3 3 ALA CA C 52.546 0.046 1 17 3 3 ALA CB C 19.128 0.012 1 18 3 3 ALA N N 124.686 0.029 1 19 4 4 MET H H 8.438 0.004 1 20 4 4 MET C C 175.853 . 1 21 4 4 MET CA C 55.602 0.099 1 22 4 4 MET CB C 32.807 0.04 1 23 4 4 MET N N 120.050 0.016 1 24 5 5 THR H H 7.782 0.003 1 25 5 5 THR HA H 3.870 0.001 1 26 5 5 THR HB H 3.718 0.012 1 27 5 5 THR HG2 H 0.826 0.006 1 28 5 5 THR C C 173.038 . 1 29 5 5 THR CA C 61.817 0.085 1 30 5 5 THR CB C 69.348 0.072 1 31 5 5 THR CG2 C 21.766 0.072 1 32 5 5 THR N N 114.291 0.02 1 33 6 6 ASP H H 8.106 0.002 1 34 6 6 ASP HA H 4.558 0.006 1 35 6 6 ASP HB2 H 2.418 0.005 2 36 6 6 ASP HB3 H 2.916 0.001 2 37 6 6 ASP C C 175.970 . 1 38 6 6 ASP CA C 52.333 0.034 1 39 6 6 ASP CB C 40.040 0.051 1 40 6 6 ASP N N 124.680 0.004 1 41 7 7 TYR H H 7.471 0.006 1 42 7 7 TYR HA H 4.113 0.003 1 43 7 7 TYR HB2 H 2.932 0.012 2 44 7 7 TYR HB3 H 3.084 0.002 2 45 7 7 TYR C C 177.101 . 1 46 7 7 TYR CA C 61.260 0.074 1 47 7 7 TYR CB C 38.513 0.044 1 48 7 7 TYR N N 122.560 0.018 1 49 8 8 ILE H H 7.978 0.002 1 50 8 8 ILE HA H 3.652 0.002 1 51 8 8 ILE HB H 1.936 0.003 1 52 8 8 ILE HG12 H 1.027 0.007 2 53 8 8 ILE HG13 H 1.581 0.007 2 54 8 8 ILE HG2 H 0.879 0.006 1 55 8 8 ILE HD1 H 0.660 0.006 1 56 8 8 ILE CA C 65.111 0.026 1 57 8 8 ILE CB C 37.903 0.077 1 58 8 8 ILE CG1 C 29.254 0.044 1 59 8 8 ILE CG2 C 16.274 0.021 1 60 8 8 ILE CD1 C 13.292 0.035 1 61 8 8 ILE N N 118.437 0.016 1 62 10 10 LEU HA H 4.100 0.002 1 63 10 10 LEU HB2 H 1.615 0.002 2 64 10 10 LEU HB3 H 1.836 0.004 2 65 10 10 LEU HG H 1.722 0.005 1 66 10 10 LEU HD1 H 0.869 0.001 2 67 10 10 LEU HD2 H 0.915 0.006 2 68 10 10 LEU C C 179.818 . 1 69 10 10 LEU CA C 58.201 0.076 1 70 10 10 LEU CB C 42.200 0.036 1 71 10 10 LEU CG C 26.890 0.032 1 72 10 10 LEU CD1 C 24.621 0.039 2 73 10 10 LEU CD2 C 23.753 0.039 2 74 11 11 LEU H H 8.600 0.002 1 75 11 11 LEU C C 177.886 . 1 76 11 11 LEU CA C 57.984 0.058 1 77 11 11 LEU CB C 40.942 0.027 1 78 11 11 LEU N N 120.048 0.013 1 79 12 12 SER H H 7.860 0.002 1 80 12 12 SER HA H 4.053 0.002 1 81 12 12 SER HB2 H 4.036 . 2 82 12 12 SER HB3 H 4.093 0.005 2 83 12 12 SER C C 177.046 . 1 84 12 12 SER CA C 61.606 0.025 1 85 12 12 SER CB C 62.728 0.046 1 86 12 12 SER N N 114.451 0.015 1 87 13 13 GLU H H 7.807 0.003 1 88 13 13 GLU C C 179.465 . 1 89 13 13 GLU CA C 59.410 0.03 1 90 13 13 GLU CB C 29.331 0.01 1 91 13 13 GLU N N 121.649 0.011 1 92 14 14 ILE H H 7.766 0.007 1 93 14 14 ILE C C 177.358 . 1 94 14 14 ILE CA C 64.431 0.018 1 95 14 14 ILE CB C 37.793 0.027 1 96 14 14 ILE N N 122.303 0.009 1 97 15 15 ALA H H 8.285 0.006 1 98 15 15 ALA HA H 1.991 0.008 1 99 15 15 ALA HB H 1.046 0.001 1 100 15 15 ALA CA C 54.709 0.056 1 101 15 15 ALA CB C 18.837 0.025 1 102 15 15 ALA N N 123.496 0.012 1 103 16 16 LYS HA H 3.980 . 1 104 16 16 LYS HB2 H 1.925 . 1 105 16 16 LYS HG2 H 1.424 . 2 106 16 16 LYS HG3 H 1.567 . 2 107 16 16 LYS HD2 H 1.687 . 1 108 16 16 LYS HE2 H 2.966 . 1 109 16 16 LYS C C 179.215 . 1 110 16 16 LYS CA C 58.797 . 1 111 16 16 LYS CB C 32.257 0.004 1 112 16 16 LYS CG C 24.815 0.025 1 113 16 16 LYS CD C 29.125 . 1 114 16 16 LYS CE C 42.062 . 1 115 17 17 GLU H H 7.602 0.005 1 116 17 17 GLU HA H 4.042 0.002 1 117 17 17 GLU HB2 H 2.159 0.008 2 118 17 17 GLU HB3 H 2.185 0.017 2 119 17 17 GLU HG2 H 2.266 0.002 2 120 17 17 GLU HG3 H 2.418 0.003 2 121 17 17 GLU C C 178.536 . 1 122 17 17 GLU CA C 58.944 0.067 1 123 17 17 GLU CB C 30.049 0.056 1 124 17 17 GLU CG C 35.953 0.025 1 125 17 17 GLU N N 119.190 0.006 1 126 18 18 GLN H H 8.388 0.002 1 127 18 18 GLN C C 176.827 . 1 128 18 18 GLN CA C 56.696 0.022 1 129 18 18 GLN CB C 29.167 0.039 1 130 18 18 GLN N N 114.906 0.009 1 131 19 19 GLY H H 7.851 0.005 1 132 19 19 GLY HA2 H 4.082 0.002 2 133 19 19 GLY HA3 H 3.883 0.001 2 134 19 19 GLY C C 174.161 . 1 135 19 19 GLY CA C 46.871 0.04 1 136 19 19 GLY N N 108.927 0.018 1 137 20 20 PHE H H 7.897 0.003 1 138 20 20 PHE HA H 5.034 0.006 1 139 20 20 PHE HB2 H 2.825 0.002 2 140 20 20 PHE HB3 H 3.049 0.01 2 141 20 20 PHE C C 172.219 . 1 142 20 20 PHE CA C 54.940 0.085 1 143 20 20 PHE CB C 41.261 0.058 1 144 20 20 PHE N N 116.129 0.007 1 145 21 21 ASN H H 9.103 0.01 1 146 21 21 ASN HA H 5.032 0.007 1 147 21 21 ASN HB2 H 2.737 0.017 2 148 21 21 ASN HB3 H 2.762 0.011 2 149 21 21 ASN HD21 H 6.894 0.006 1 150 21 21 ASN HD22 H 7.521 0.005 1 151 21 21 ASN C C 174.012 . 1 152 21 21 ASN CA C 51.833 0.085 1 153 21 21 ASN CB C 41.509 0.102 1 154 21 21 ASN CG C 176.995 0.001 1 155 21 21 ASN N N 117.247 0.035 1 156 21 21 ASN ND2 N 114.322 0.031 1 157 22 22 ILE H H 8.446 0.002 1 158 22 22 ILE HA H 5.044 0.004 1 159 22 22 ILE HB H 1.542 0.002 1 160 22 22 ILE HG12 H 1.067 0.002 2 161 22 22 ILE HG13 H 1.299 0.002 2 162 22 22 ILE HG2 H 0.397 0.007 1 163 22 22 ILE HD1 H 0.820 0.002 1 164 22 22 ILE C C 175.787 . 1 165 22 22 ILE CA C 59.570 0.105 1 166 22 22 ILE CB C 41.132 0.102 1 167 22 22 ILE CG1 C 27.995 0.038 1 168 22 22 ILE CG2 C 18.306 0.025 1 169 22 22 ILE CD1 C 15.648 0.009 1 170 22 22 ILE N N 120.768 0.013 1 171 23 23 THR H H 8.703 0.004 1 172 23 23 THR HA H 4.479 0.001 1 173 23 23 THR HB H 3.949 0.006 1 174 23 23 THR HG2 H 1.158 0.005 1 175 23 23 THR C C 172.497 . 1 176 23 23 THR CA C 61.252 0.054 1 177 23 23 THR CB C 71.224 0.047 1 178 23 23 THR CG2 C 21.419 0.035 1 179 23 23 THR N N 123.605 0.019 1 180 24 24 TYR H H 8.920 0.007 1 181 24 24 TYR HA H 5.077 0.002 1 182 24 24 TYR HB2 H 2.740 0.001 2 183 24 24 TYR HB3 H 2.559 0.002 2 184 24 24 TYR C C 175.287 . 1 185 24 24 TYR CA C 58.243 0.082 1 186 24 24 TYR CB C 39.647 0.035 1 187 24 24 TYR N N 124.861 0.033 1 188 25 25 LEU H H 9.409 0.004 1 189 25 25 LEU HA H 4.663 0.002 1 190 25 25 LEU HB2 H 1.621 0.007 2 191 25 25 LEU HB3 H 1.698 0.005 2 192 25 25 LEU HG H 1.484 0.004 1 193 25 25 LEU HD1 H 0.840 0.007 2 194 25 25 LEU HD2 H 0.899 0.003 2 195 25 25 LEU C C 174.737 . 1 196 25 25 LEU CA C 53.621 0.059 1 197 25 25 LEU CB C 43.278 0.041 1 198 25 25 LEU CG C 26.931 0.023 1 199 25 25 LEU CD1 C 24.576 0.076 2 200 25 25 LEU CD2 C 24.664 0.095 2 201 25 25 LEU N N 127.018 0.023 1 202 26 26 ASP H H 8.540 0.002 1 203 26 26 ASP HA H 4.762 0.002 1 204 26 26 ASP HB2 H 2.816 0.01 2 205 26 26 ASP HB3 H 2.556 0.005 2 206 26 26 ASP C C 175.885 . 1 207 26 26 ASP CA C 55.002 0.073 1 208 26 26 ASP CB C 41.151 0.036 1 209 26 26 ASP N N 125.543 0.016 1 210 27 27 ILE H H 7.899 0.004 1 211 27 27 ILE HA H 4.294 0.003 1 212 27 27 ILE HB H 1.996 0.004 1 213 27 27 ILE HG12 H 1.345 0.003 2 214 27 27 ILE HG13 H 1.453 0.004 2 215 27 27 ILE HG2 H 1.135 0.002 1 216 27 27 ILE HD1 H 0.852 0.002 1 217 27 27 ILE C C 176.286 . 1 218 27 27 ILE CA C 59.813 0.11 1 219 27 27 ILE CB C 38.123 0.053 1 220 27 27 ILE CG1 C 27.332 0.126 1 221 27 27 ILE CG2 C 17.500 0.014 1 222 27 27 ILE CD1 C 11.738 0.016 1 223 27 27 ILE N N 124.796 0.027 1 224 28 28 ASP H H 8.754 0.005 1 225 28 28 ASP HA H 4.525 0.002 1 226 28 28 ASP HB2 H 2.705 0.008 2 227 28 28 ASP HB3 H 2.724 0.007 2 228 28 28 ASP C C 176.630 . 1 229 28 28 ASP CA C 56.225 0.141 1 230 28 28 ASP CB C 41.004 0.061 1 231 28 28 ASP N N 127.535 0.056 1 232 29 29 GLU H H 7.995 0.006 1 233 29 29 GLU HA H 4.244 0.001 1 234 29 29 GLU HB2 H 1.864 0.001 1 235 29 29 GLU HG2 H 2.222 0.005 2 236 29 29 GLU HG3 H 2.309 0.005 2 237 29 29 GLU C C 177.222 . 1 238 29 29 GLU CA C 57.008 0.105 1 239 29 29 GLU CB C 30.310 0.029 1 240 29 29 GLU CG C 35.999 0.045 1 241 29 29 GLU N N 119.860 0.004 1 242 30 30 LEU H H 8.494 0.004 1 243 30 30 LEU HA H 4.432 0.003 1 244 30 30 LEU HB2 H 1.237 0.007 2 245 30 30 LEU HB3 H 1.622 0.009 2 246 30 30 LEU HG H 1.470 0.005 1 247 30 30 LEU HD1 H 0.208 0.004 2 248 30 30 LEU HD2 H 0.678 0.006 2 249 30 30 LEU C C 178.166 . 1 250 30 30 LEU CA C 54.606 0.053 1 251 30 30 LEU CB C 42.507 0.053 1 252 30 30 LEU CG C 26.959 0.066 1 253 30 30 LEU CD1 C 21.789 0.064 2 254 30 30 LEU CD2 C 24.990 0.034 2 255 30 30 LEU N N 125.647 0.02 1 256 31 31 SER H H 9.172 0.017 1 257 31 31 SER HA H 4.355 0.002 1 258 31 31 SER HB2 H 3.744 0.002 2 259 31 31 SER HB3 H 4.246 0.005 2 260 31 31 SER C C 175.727 . 1 261 31 31 SER CA C 57.955 0.057 1 262 31 31 SER CB C 64.667 0.059 1 263 31 31 SER N N 116.140 0.022 1 264 32 32 ALA H H 8.810 0.011 1 265 32 32 ALA HA H 4.188 0.002 1 266 32 32 ALA HB H 1.416 0.001 1 267 32 32 ALA C C 177.765 . 1 268 32 32 ALA CA C 54.547 0.068 1 269 32 32 ALA CB C 18.322 0.022 1 270 32 32 ALA N N 124.404 0.037 1 271 33 33 ASN H H 7.872 0.004 1 272 33 33 ASN HA H 4.823 0.001 1 273 33 33 ASN HB2 H 2.905 0.013 2 274 33 33 ASN HB3 H 2.880 0.012 2 275 33 33 ASN C C 175.779 . 1 276 33 33 ASN CA C 52.137 0.024 1 277 33 33 ASN CB C 37.879 0.029 1 278 33 33 ASN N N 112.990 0.007 1 279 34 34 GLY H H 8.149 0.004 1 280 34 34 GLY HA2 H 4.090 . 2 281 34 34 GLY HA3 H 3.617 0.007 2 282 34 34 GLY CA C 46.160 0.044 1 283 34 34 GLY N N 108.179 0.007 1 284 35 35 GLN C C 175.769 . 1 285 35 35 GLN CA C 55.461 0.051 1 286 35 35 GLN CB C 29.952 . 1 287 36 36 TYR H H 8.506 0.003 1 288 36 36 TYR HA H 4.508 0.003 1 289 36 36 TYR HB2 H 3.016 0.009 2 290 36 36 TYR HB3 H 2.431 0.005 2 291 36 36 TYR C C 175.982 . 1 292 36 36 TYR CA C 58.868 0.06 1 293 36 36 TYR CB C 39.067 0.091 1 294 36 36 TYR N N 121.298 0.008 1 295 37 37 GLN H H 9.477 0.013 1 296 37 37 GLN HA H 5.356 0.006 1 297 37 37 GLN HB2 H 1.981 0.009 2 298 37 37 GLN HB3 H 2.067 0.007 2 299 37 37 GLN HG2 H 2.516 0.002 2 300 37 37 GLN HG3 H 2.167 0.003 2 301 37 37 GLN C C 174.249 . 1 302 37 37 GLN CA C 54.184 0.047 1 303 37 37 GLN CB C 34.185 0.058 1 304 37 37 GLN CG C 35.372 0.016 1 305 37 37 GLN N N 117.273 0.063 1 306 38 38 CYS H H 8.738 0.005 1 307 38 38 CYS HA H 5.117 0.003 1 308 38 38 CYS HB2 H 3.276 0.002 2 309 38 38 CYS HB3 H 2.208 0.009 2 310 38 38 CYS C C 171.726 . 1 311 38 38 CYS CA C 56.829 0.087 1 312 38 38 CYS CB C 30.421 0.018 1 313 38 38 CYS N N 122.382 0.084 1 314 39 39 LEU H H 8.887 0.003 1 315 39 39 LEU HA H 5.072 0.004 1 316 39 39 LEU HB2 H 1.925 0.003 2 317 39 39 LEU HB3 H 1.199 0.006 2 318 39 39 LEU HG H 1.754 0.004 1 319 39 39 LEU HD1 H 0.982 0.006 2 320 39 39 LEU HD2 H 0.834 0.002 2 321 39 39 LEU C C 175.229 . 1 322 39 39 LEU CA C 52.859 0.044 1 323 39 39 LEU CB C 43.973 0.07 1 324 39 39 LEU CG C 26.639 0.02 1 325 39 39 LEU CD1 C 25.263 0.096 2 326 39 39 LEU CD2 C 22.811 0.028 2 327 39 39 LEU N N 124.433 0.034 1 328 40 40 ALA H H 9.120 0.005 1 329 40 40 ALA HA H 4.615 0.009 1 330 40 40 ALA HB H 0.951 0.001 1 331 40 40 ALA C C 174.836 . 1 332 40 40 ALA CA C 50.282 0.086 1 333 40 40 ALA CB C 18.872 0.029 1 334 40 40 ALA N N 125.922 0.034 1 335 41 41 GLU H H 9.191 0.005 1 336 41 41 GLU HA H 4.821 0.004 1 337 41 41 GLU HB2 H 2.022 0.004 2 338 41 41 GLU HB3 H 1.815 0.002 2 339 41 41 GLU HG2 H 1.749 0.006 2 340 41 41 GLU HG3 H 1.948 0.006 2 341 41 41 GLU C C 174.947 . 1 342 41 41 GLU CA C 55.228 0.1 1 343 41 41 GLU CB C 31.106 0.077 1 344 41 41 GLU CG C 36.446 0.042 1 345 41 41 GLU N N 125.344 0.053 1 346 42 42 LEU H H 9.590 0.007 1 347 42 42 LEU HA H 5.239 0.005 1 348 42 42 LEU HB2 H 1.809 0.001 2 349 42 42 LEU HB3 H 1.062 0.004 2 350 42 42 LEU HG H 1.714 0.004 1 351 42 42 LEU HD1 H 0.697 0.0 1 352 42 42 LEU C C 178.099 . 1 353 42 42 LEU CA C 52.977 0.065 1 354 42 42 LEU CB C 43.074 0.049 1 355 42 42 LEU CG C 27.978 0.088 1 356 42 42 LEU CD1 C 24.649 0.029 1 357 42 42 LEU N N 128.539 0.026 1 358 43 43 SER H H 8.901 0.005 1 359 43 43 SER HA H 4.745 0.007 1 360 43 43 SER HB2 H 3.887 0.002 2 361 43 43 SER HB3 H 4.444 0.003 2 362 43 43 SER CA C 57.857 0.03 1 363 43 43 SER CB C 62.470 0.038 1 364 43 43 SER N N 121.006 0.015 1 365 44 44 THR HA H 4.016 0.002 1 366 44 44 THR HB H 4.143 0.003 1 367 44 44 THR HG2 H 0.410 0.007 1 368 44 44 THR C C 172.715 . 1 369 44 44 THR CA C 61.629 0.09 1 370 44 44 THR CB C 70.535 0.091 1 371 44 44 THR CG2 C 20.959 0.059 1 372 45 45 SER H H 8.239 0.004 1 373 45 45 SER HA H 4.715 0.001 1 374 45 45 SER HB2 H 3.649 0.007 2 375 45 45 SER HB3 H 3.813 0.005 2 376 45 45 SER CA C 54.282 0.032 1 377 45 45 SER CB C 64.094 0.042 1 378 45 45 SER N N 112.443 0.006 1 379 46 46 PRO HA H 4.903 0.005 1 380 46 46 PRO HB2 H 2.451 0.005 2 381 46 46 PRO HB3 H 2.147 0.005 2 382 46 46 PRO HG2 H 1.806 0.003 2 383 46 46 PRO HG3 H 1.927 0.002 2 384 46 46 PRO HD2 H 3.485 0.007 2 385 46 46 PRO HD3 H 3.516 0.017 2 386 46 46 PRO C C 176.655 . 1 387 46 46 PRO CA C 63.171 0.057 1 388 46 46 PRO CB C 34.711 0.055 1 389 46 46 PRO CG C 25.210 0.036 1 390 46 46 PRO CD C 50.076 0.018 1 391 47 47 ILE H H 8.444 0.003 1 392 47 47 ILE HA H 3.919 0.003 1 393 47 47 ILE HB H 1.634 0.004 1 394 47 47 ILE HG12 H 1.248 0.003 2 395 47 47 ILE HG13 H 1.831 0.005 2 396 47 47 ILE HG2 H 0.910 0.002 1 397 47 47 ILE HD1 H 0.912 0.005 1 398 47 47 ILE CA C 63.345 0.043 1 399 47 47 ILE CB C 38.612 0.054 1 400 47 47 ILE CG1 C 29.003 0.034 1 401 47 47 ILE CG2 C 17.273 0.093 1 402 47 47 ILE CD1 C 13.043 0.049 1 403 47 47 ILE N N 124.638 0.036 1 404 48 48 THR H H 7.723 0.001 1 405 48 48 THR HA H 4.807 0.007 1 406 48 48 THR HB H 3.662 0.005 1 407 48 48 THR HG2 H 0.870 0.001 1 408 48 48 THR C C 172.214 . 1 409 48 48 THR CA C 62.009 0.09 1 410 48 48 THR CB C 72.561 0.049 1 411 48 48 THR CG2 C 21.458 0.054 1 412 48 48 THR N N 121.563 0.021 1 413 49 49 VAL H H 9.361 0.004 1 414 49 49 VAL HA H 5.053 0.004 1 415 49 49 VAL HB H 1.965 0.002 1 416 49 49 VAL HG1 H 0.817 0.001 2 417 49 49 VAL HG2 H 0.877 0.001 2 418 49 49 VAL C C 174.204 . 1 419 49 49 VAL CA C 59.930 0.095 1 420 49 49 VAL CB C 33.699 0.033 1 421 49 49 VAL CG1 C 22.349 0.022 2 422 49 49 VAL CG2 C 20.948 0.024 2 423 49 49 VAL N N 123.678 0.031 1 424 50 50 CYS H H 8.982 0.004 1 425 50 50 CYS HA H 5.170 0.002 1 426 50 50 CYS HB2 H 2.775 0.006 2 427 50 50 CYS HB3 H 2.636 0.002 2 428 50 50 CYS C C 173.605 . 1 429 50 50 CYS CA C 56.962 0.071 1 430 50 50 CYS CB C 29.650 0.057 1 431 50 50 CYS N N 122.222 0.015 1 432 51 51 HIS H H 8.463 0.004 1 433 51 51 HIS HA H 4.961 0.005 1 434 51 51 HIS HB2 H 2.640 0.009 2 435 51 51 HIS HB3 H 3.175 0.003 2 436 51 51 HIS C C 174.744 . 1 437 51 51 HIS CA C 57.151 0.122 1 438 51 51 HIS CB C 34.139 0.034 1 439 51 51 HIS N N 126.000 0.024 1 440 52 52 GLY H H 8.596 0.002 1 441 52 52 GLY HA2 H 3.631 0.002 2 442 52 52 GLY HA3 H 4.477 0.004 2 443 52 52 GLY C C 170.997 . 1 444 52 52 GLY CA C 44.611 0.051 1 445 52 52 GLY N N 115.153 0.008 1 446 53 53 SER H H 9.479 0.006 1 447 53 53 SER HA H 5.759 0.004 1 448 53 53 SER HB2 H 3.773 0.002 2 449 53 53 SER HB3 H 3.848 0.002 2 450 53 53 SER C C 173.776 . 1 451 53 53 SER CA C 56.790 0.076 1 452 53 53 SER CB C 67.170 0.081 1 453 53 53 SER N N 112.913 0.03 1 454 54 54 GLY H H 8.719 0.004 1 455 54 54 GLY HA2 H 3.884 0.004 2 456 54 54 GLY HA3 H 4.423 0.006 2 457 54 54 GLY C C 172.747 . 1 458 54 54 GLY CA C 46.343 0.076 1 459 54 54 GLY N N 105.510 0.055 1 460 55 55 ILE H H 8.686 0.009 1 461 55 55 ILE CA C 62.903 . 1 462 55 55 ILE CB C 38.549 . 1 463 55 55 ILE N N 113.698 0.052 1 464 56 56 SER HA H 4.260 0.001 1 465 56 56 SER HB2 H 3.811 0.002 2 466 56 56 SER HB3 H 3.970 0.008 2 467 56 56 SER CA C 55.667 0.03 1 468 56 56 SER CB C 66.759 0.086 1 469 57 57 CYS H H 8.728 0.002 1 470 57 57 CYS HA H 3.839 0.002 1 471 57 57 CYS HB2 H 2.663 0.006 2 472 57 57 CYS HB3 H 2.734 0.006 2 473 57 57 CYS CA C 62.333 0.076 1 474 57 57 CYS CB C 26.025 0.023 1 475 57 57 CYS N N 122.007 0.008 1 476 58 58 GLY H H 8.729 0.008 1 477 58 58 GLY HA2 H 3.777 0.011 2 478 58 58 GLY HA3 H 3.704 0.007 2 479 58 58 GLY CA C 46.901 0.025 1 480 58 58 GLY N N 108.663 0.098 1 481 59 59 ASN HA H 4.525 0.004 1 482 59 59 ASN HB2 H 2.730 0.002 2 483 59 59 ASN HB3 H 2.924 0.004 2 484 59 59 ASN C C 177.663 . 1 485 59 59 ASN CA C 55.954 0.05 1 486 59 59 ASN CB C 38.450 0.022 1 487 60 60 ALA H H 8.088 0.003 1 488 60 60 ALA HA H 3.753 0.003 1 489 60 60 ALA HB H 1.261 0.002 1 490 60 60 ALA C C 178.716 . 1 491 60 60 ALA CA C 55.489 0.073 1 492 60 60 ALA CB C 17.472 0.021 1 493 60 60 ALA N N 123.789 0.005 1 494 61 61 GLN H H 7.693 0.007 1 495 61 61 GLN HA H 4.048 0.004 1 496 61 61 GLN HB2 H 1.461 0.004 1 497 61 61 GLN HG2 H 2.154 0.003 2 498 61 61 GLN HG3 H 2.402 0.003 2 499 61 61 GLN HE21 H 6.337 0.002 1 500 61 61 GLN HE22 H 7.051 0.02 1 501 61 61 GLN C C 177.741 . 1 502 61 61 GLN CA C 59.273 0.056 1 503 61 61 GLN CB C 27.240 0.044 1 504 61 61 GLN CG C 33.125 0.031 1 505 61 61 GLN CD C 179.288 . 1 506 61 61 GLN N N 118.219 0.014 1 507 61 61 GLN NE2 N 110.820 0.037 1 508 62 62 SER H H 7.910 0.004 1 509 62 62 SER HA H 4.138 . 1 510 62 62 SER HB2 H 4.169 . 2 511 62 62 SER HB3 H 4.128 . 2 512 62 62 SER C C 176.002 . 1 513 62 62 SER CA C 61.776 0.074 1 514 62 62 SER CB C 62.999 0.069 1 515 62 62 SER N N 113.251 0.005 1 516 63 63 ASP H H 8.183 0.004 1 517 63 63 ASP HA H 4.403 0.009 1 518 63 63 ASP HB2 H 2.751 0.005 2 519 63 63 ASP HB3 H 2.842 0.009 2 520 63 63 ASP C C 177.493 . 1 521 63 63 ASP CA C 58.005 0.058 1 522 63 63 ASP CB C 43.614 0.046 1 523 63 63 ASP N N 121.071 0.018 1 524 64 64 ALA H H 8.251 0.004 1 525 64 64 ALA HA H 3.766 0.001 1 526 64 64 ALA HB H 1.445 0.001 1 527 64 64 ALA C C 179.276 . 1 528 64 64 ALA CA C 55.824 0.062 1 529 64 64 ALA CB C 17.585 0.016 1 530 64 64 ALA N N 121.445 0.033 1 531 65 65 ALA H H 8.275 0.004 1 532 65 65 ALA HA H 4.126 0.004 1 533 65 65 ALA HB H 1.698 0.004 1 534 65 65 ALA C C 179.272 . 1 535 65 65 ALA CA C 54.975 0.107 1 536 65 65 ALA CB C 18.213 0.05 1 537 65 65 ALA N N 118.857 0.008 1 538 66 66 HIS H H 8.598 0.004 1 539 66 66 HIS HA H 3.889 0.002 1 540 66 66 HIS HB2 H 2.513 0.003 2 541 66 66 HIS HB3 H 3.440 0.007 2 542 66 66 HIS C C 177.508 . 1 543 66 66 HIS CA C 57.635 0.123 1 544 66 66 HIS CB C 28.383 0.051 1 545 66 66 HIS N N 117.659 0.059 1 546 67 67 ASN H H 8.408 0.005 1 547 67 67 ASN HA H 4.247 0.001 1 548 67 67 ASN HB2 H 2.618 0.01 2 549 67 67 ASN HB3 H 2.692 0.015 2 550 67 67 ASN HD21 H 6.071 0.009 1 551 67 67 ASN HD22 H 7.845 0.006 1 552 67 67 ASN C C 176.707 . 1 553 67 67 ASN CA C 55.843 0.093 1 554 67 67 ASN CB C 37.199 0.025 1 555 67 67 ASN CG C 174.097 . 1 556 67 67 ASN N N 119.120 0.015 1 557 67 67 ASN ND2 N 111.982 0.019 1 558 68 68 ALA H H 8.405 0.003 1 559 68 68 ALA HA H 4.446 0.001 1 560 68 68 ALA HB H 1.564 0.001 1 561 68 68 ALA C C 179.298 . 1 562 68 68 ALA CA C 55.609 0.075 1 563 68 68 ALA CB C 19.316 0.044 1 564 68 68 ALA N N 122.702 0.007 1 565 69 69 LEU H H 8.457 0.002 1 566 69 69 LEU HA H 4.002 0.007 1 567 69 69 LEU HB2 H 2.172 0.007 2 568 69 69 LEU HB3 H 1.577 0.004 2 569 69 69 LEU HG H 2.007 0.003 1 570 69 69 LEU HD1 H 1.252 0.001 2 571 69 69 LEU HD2 H 0.954 0.004 2 572 69 69 LEU C C 180.711 . 1 573 69 69 LEU CA C 58.382 0.073 1 574 69 69 LEU CB C 42.338 0.078 1 575 69 69 LEU CG C 27.280 0.022 1 576 69 69 LEU CD1 C 27.412 0.013 2 577 69 69 LEU CD2 C 24.466 0.015 2 578 69 69 LEU N N 118.331 0.038 1 579 70 70 GLN H H 8.070 0.002 1 580 70 70 GLN HA H 4.041 . 1 581 70 70 GLN HB2 H 1.953 0.004 2 582 70 70 GLN HB3 H 2.328 0.006 2 583 70 70 GLN HG2 H 2.207 0.002 2 584 70 70 GLN HG3 H 2.332 0.004 2 585 70 70 GLN C C 178.421 . 1 586 70 70 GLN CA C 59.010 0.059 1 587 70 70 GLN CB C 28.848 0.042 1 588 70 70 GLN CG C 33.842 0.047 1 589 70 70 GLN N N 118.136 0.005 1 590 71 71 TYR H H 8.566 0.002 1 591 71 71 TYR HA H 3.955 0.002 1 592 71 71 TYR HB2 H 3.081 0.003 1 593 71 71 TYR C C 176.571 . 1 594 71 71 TYR CA C 61.599 0.083 1 595 71 71 TYR CB C 38.768 0.051 1 596 71 71 TYR N N 121.310 0.01 1 597 72 72 LEU H H 8.931 0.005 1 598 72 72 LEU HA H 3.743 0.004 1 599 72 72 LEU HB2 H 1.433 0.006 2 600 72 72 LEU HB3 H 1.874 0.01 2 601 72 72 LEU HG H 1.936 0.014 1 602 72 72 LEU HD1 H 0.733 0.004 2 603 72 72 LEU HD2 H 0.867 0.001 2 604 72 72 LEU C C 179.965 . 1 605 72 72 LEU CA C 57.565 0.066 1 606 72 72 LEU CB C 41.395 0.033 1 607 72 72 LEU CG C 27.044 0.037 1 608 72 72 LEU CD1 C 21.672 0.019 2 609 72 72 LEU CD2 C 26.450 0.029 2 610 72 72 LEU N N 117.647 0.026 1 611 73 73 LYS H H 7.550 0.004 1 612 73 73 LYS HA H 4.035 0.003 1 613 73 73 LYS HB2 H 1.989 0.005 1 614 73 73 LYS HG2 H 1.538 0.004 2 615 73 73 LYS HG3 H 1.400 0.013 2 616 73 73 LYS HD2 H 1.733 0.006 1 617 73 73 LYS HE2 H 3.018 0.009 1 618 73 73 LYS C C 178.494 . 1 619 73 73 LYS CA C 59.313 0.101 1 620 73 73 LYS CB C 32.482 0.036 1 621 73 73 LYS CG C 24.899 0.081 1 622 73 73 LYS CD C 29.588 0.121 1 623 73 73 LYS CE C 42.199 0.029 1 624 73 73 LYS N N 119.150 0.029 1 625 74 74 ILE H H 7.419 0.005 1 626 74 74 ILE HA H 3.810 0.004 1 627 74 74 ILE HB H 1.875 0.003 1 628 74 74 ILE HG12 H 1.202 0.002 2 629 74 74 ILE HG13 H 1.699 0.002 2 630 74 74 ILE HG2 H 0.876 0.005 1 631 74 74 ILE HD1 H 0.867 0.006 1 632 74 74 ILE C C 179.461 . 1 633 74 74 ILE CA C 64.476 0.096 1 634 74 74 ILE CB C 38.150 0.039 1 635 74 74 ILE CG1 C 29.458 0.066 1 636 74 74 ILE CG2 C 17.839 0.073 1 637 74 74 ILE CD1 C 14.427 0.016 1 638 74 74 ILE N N 119.853 0.01 1 639 75 75 ILE H H 8.134 0.002 1 640 75 75 ILE HA H 3.769 0.001 1 641 75 75 ILE HB H 1.761 0.002 1 642 75 75 ILE HG12 H 0.931 0.002 1 643 75 75 ILE HG2 H 0.484 0.005 1 644 75 75 ILE HD1 H 0.509 0.004 1 645 75 75 ILE C C 178.613 . 1 646 75 75 ILE CA C 63.802 0.082 1 647 75 75 ILE CB C 36.934 0.069 1 648 75 75 ILE CG1 C 26.440 0.097 1 649 75 75 ILE CG2 C 17.626 0.122 1 650 75 75 ILE CD1 C 12.451 0.076 1 651 75 75 ILE N N 116.241 0.011 1 652 76 76 ALA H H 7.487 0.002 1 653 76 76 ALA HA H 4.150 0.001 1 654 76 76 ALA HB H 1.522 0.001 1 655 76 76 ALA C C 179.180 . 1 656 76 76 ALA CA C 54.346 0.057 1 657 76 76 ALA CB C 18.536 0.019 1 658 76 76 ALA N N 123.211 0.014 1 659 77 77 GLU H H 7.475 0.004 1 660 77 77 GLU HA H 4.303 0.005 1 661 77 77 GLU HB2 H 2.044 0.003 2 662 77 77 GLU HB3 H 2.218 0.009 2 663 77 77 GLU HG2 H 2.291 0.007 2 664 77 77 GLU HG3 H 2.480 0.004 2 665 77 77 GLU C C 176.870 . 1 666 77 77 GLU CA C 56.483 0.057 1 667 77 77 GLU CB C 29.940 0.04 1 668 77 77 GLU CG C 36.153 0.046 1 669 77 77 GLU N N 114.951 0.009 1 670 78 78 ARG H H 7.575 0.005 1 671 78 78 ARG HA H 4.308 0.006 1 672 78 78 ARG HB2 H 1.819 0.006 2 673 78 78 ARG HB3 H 1.949 0.008 2 674 78 78 ARG HG2 H 1.776 0.003 2 675 78 78 ARG HG3 H 1.696 0.006 2 676 78 78 ARG HD2 H 3.096 0.009 2 677 78 78 ARG HD3 H 3.118 0.011 2 678 78 78 ARG HE H 7.107 0.004 1 679 78 78 ARG C C 175.443 . 1 680 78 78 ARG CA C 56.877 0.061 1 681 78 78 ARG CB C 30.638 0.024 1 682 78 78 ARG CG C 27.112 0.026 1 683 78 78 ARG CD C 44.101 0.065 1 684 78 78 ARG N N 120.485 0.004 1 685 78 78 ARG NE N 83.994 0.012 1 686 79 79 LYS H H 7.720 0.002 1 687 79 79 LYS CB C 33.713 . 1 688 79 79 LYS N N 127.441 0.006 1 stop_ save_