data_34120 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C-terminal domain of S. aureus Hibernating Promoting Factor (CTD-SaHPF) ; _BMRB_accession_number 34120 _BMRB_flat_file_name bmr34120.str _Entry_type original _Submission_date 2017-03-31 _Accession_date 2017-03-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Usachev K. S. . 2 Khusainov I. S. . 3 Ayupov R. K. . 4 Validov S. Z. . 5 Kieffer B. . . 6 Yusupov M. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 640 "13C chemical shifts" 516 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-17 update BMRB 'update entry citation' 2017-06-30 original author 'original release' stop_ _Original_release_date 2017-04-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures and dynamics of hibernating ribosomes from Staphylococcus aureus mediated by intermolecular interactions of HPF ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28645916 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khusainov Iskander . . 2 Vicens Quentin . . 3 Ayupov Rustam . . 4 Usachev Konstantin . . 5 Myasnikov Alexander . . 6 Simonetti Angelita . . 7 Validov Shamil . . 8 Kieffer Bruno . . 9 Yusupova Gulnara . . 10 Yusupov Marat . . 11 Hashem Yaser . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 36 _Journal_issue 14 _Journal_ISSN 1460-2075 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2073 _Page_last 2087 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ribosome hibernation promotion factor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7124.070 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; MIEIIRSKEFSLKPMDSEEA VLQMNLLGHDFFVFTDRETD GTSIVYRRKDGKYGLIQTSE Q ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 130 MET 2 131 ILE 3 132 GLU 4 133 ILE 5 134 ILE 6 135 ARG 7 136 SER 8 137 LYS 9 138 GLU 10 139 PHE 11 140 SER 12 141 LEU 13 142 LYS 14 143 PRO 15 144 MET 16 145 ASP 17 146 SER 18 147 GLU 19 148 GLU 20 149 ALA 21 150 VAL 22 151 LEU 23 152 GLN 24 153 MET 25 154 ASN 26 155 LEU 27 156 LEU 28 157 GLY 29 158 HIS 30 159 ASP 31 160 PHE 32 161 PHE 33 162 VAL 34 163 PHE 35 164 THR 36 165 ASP 37 166 ARG 38 167 GLU 39 168 THR 40 169 ASP 41 170 GLY 42 171 THR 43 172 SER 44 173 ILE 45 174 VAL 46 175 TYR 47 176 ARG 48 177 ARG 49 178 LYS 50 179 ASP 51 180 GLY 52 181 LYS 53 182 TYR 54 183 GLY 55 184 LEU 56 185 ILE 57 186 GLN 58 187 THR 59 188 SER 60 189 GLU 61 190 GLN 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 _Strain _Variant _Gene_mnemonic $entity_1 'Staphylococcus aureus' 93061 Bacteria . Staphylococcus aureus 'NCTC 8325' SaHPF 'hpf, SAOUHSC_00767' 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 $entity_1 'recombinant technology' . . . . star pGS21A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 2.0 mM [U-99% 13C; U-99% 15N] C-terminal domain of SaHPF, 50 mM potassium phosphate, 250 mM NH4Cl, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM '[U-99% 13C; U-99% 15N]' NH4Cl 250 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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' 250 . mM pH 7.6 . pH pressure 1 . bar temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 1' _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 1 131 2 ILE HA H 4.277 0.006 1 2 131 2 ILE HB H 1.784 0.003 1 3 131 2 ILE HG12 H 1.471 0.005 2 4 131 2 ILE HG13 H 1.071 0.011 2 5 131 2 ILE HG2 H 0.775 0.007 1 6 131 2 ILE HD1 H 0.692 0.01 1 7 131 2 ILE C C 174.775 . 1 8 131 2 ILE CA C 61.115 0.096 1 9 131 2 ILE CB C 39.171 0.082 1 10 131 2 ILE CG1 C 27.173 0.017 1 11 131 2 ILE CG2 C 17.843 0.032 1 12 131 2 ILE CD1 C 13.154 0.043 1 13 132 3 GLU H H 8.594 0.011 1 14 132 3 GLU HA H 4.468 0.005 1 15 132 3 GLU HB2 H 1.979 0.011 1 16 132 3 GLU C C 174.233 0.0 1 17 132 3 GLU CA C 56.258 0.095 1 18 132 3 GLU CB C 31.275 0.036 1 19 132 3 GLU CG C 37.060 . 1 20 132 3 GLU N N 127.799 0.017 1 21 133 4 ILE H H 8.287 0.007 1 22 133 4 ILE HA H 4.672 0.028 1 23 133 4 ILE HB H 1.673 0.016 1 24 133 4 ILE HG12 H 2.214 0.012 2 25 133 4 ILE HG13 H 1.939 0.003 2 26 133 4 ILE HG2 H 0.676 0.011 1 27 133 4 ILE C C 175.600 0.0 1 28 133 4 ILE CA C 60.133 0.033 1 29 133 4 ILE CB C 39.715 0.018 1 30 133 4 ILE CG1 C 27.947 0.085 1 31 133 4 ILE CG2 C 18.912 0.059 1 32 133 4 ILE CD1 C 13.669 0.096 1 33 133 4 ILE N N 125.464 0.029 1 34 134 5 ILE H H 9.240 0.008 1 35 134 5 ILE HA H 4.364 0.006 1 36 134 5 ILE HB H 1.803 0.004 1 37 134 5 ILE HG12 H 1.229 0.004 2 38 134 5 ILE HG13 H 1.390 0.006 2 39 134 5 ILE HG2 H 0.914 0.005 1 40 134 5 ILE HD1 H 0.780 0.001 1 41 134 5 ILE C C 176.297 . 1 42 134 5 ILE CA C 59.787 0.063 1 43 134 5 ILE CB C 39.366 0.07 1 44 134 5 ILE CG1 C 27.462 0.014 1 45 134 5 ILE CG2 C 17.624 0.037 1 46 134 5 ILE CD1 C 12.698 0.053 1 47 134 5 ILE N N 129.283 0.041 1 48 135 6 ARG H H 8.959 0.012 1 49 135 6 ARG HA H 4.718 0.018 1 50 135 6 ARG HB2 H 1.890 0.0 2 51 135 6 ARG HB3 H 1.818 0.003 2 52 135 6 ARG HG2 H 1.612 0.001 2 53 135 6 ARG HG3 H 1.759 0.003 2 54 135 6 ARG HD2 H 3.242 0.005 1 55 135 6 ARG C C 176.331 0.024 1 56 135 6 ARG CA C 57.073 0.104 1 57 135 6 ARG CB C 30.438 0.016 1 58 135 6 ARG CG C 28.511 0.014 1 59 135 6 ARG CD C 43.373 0.029 1 60 135 6 ARG N N 129.692 0.055 1 61 136 7 SER H H 8.808 0.009 1 62 136 7 SER HA H 4.453 0.002 1 63 136 7 SER HB2 H 3.996 0.007 1 64 136 7 SER C C 174.672 . 1 65 136 7 SER CA C 57.571 0.008 1 66 136 7 SER CB C 64.722 0.01 1 67 136 7 SER N N 119.700 0.028 1 68 137 8 LYS HA H 4.585 0.006 1 69 137 8 LYS HB2 H 1.949 0.002 2 70 137 8 LYS HB3 H 1.752 0.002 2 71 137 8 LYS HG2 H 1.476 0.01 2 72 137 8 LYS HG3 H 1.451 0.009 2 73 137 8 LYS HD2 H 1.700 0.002 1 74 137 8 LYS CA C 56.156 0.044 1 75 137 8 LYS CB C 32.999 0.023 1 76 137 8 LYS CG C 24.802 0.018 1 77 137 8 LYS CD C 29.226 0.02 1 78 138 9 GLU H H 8.481 0.009 1 79 138 9 GLU HA H 4.201 0.014 1 80 138 9 GLU HB2 H 1.851 0.001 2 81 138 9 GLU HB3 H 1.923 0.012 2 82 138 9 GLU HG2 H 2.227 0.018 2 83 138 9 GLU HG3 H 2.191 . 2 84 138 9 GLU C C 175.384 0.0 1 85 138 9 GLU CA C 57.035 0.028 1 86 138 9 GLU CB C 29.809 0.027 1 87 138 9 GLU CG C 36.282 0.037 1 88 138 9 GLU N N 120.386 0.036 1 89 139 10 PHE H H 7.867 0.007 1 90 139 10 PHE HA H 4.595 0.002 1 91 139 10 PHE HB2 H 2.952 0.003 2 92 139 10 PHE HB3 H 2.846 0.002 2 93 139 10 PHE HD1 H 7.009 0.003 1 94 139 10 PHE HD2 H 7.009 0.003 1 95 139 10 PHE C C 174.915 0.018 1 96 139 10 PHE CA C 57.166 0.092 1 97 139 10 PHE CB C 39.632 0.055 1 98 139 10 PHE CD1 C 131.740 0.017 1 99 139 10 PHE CD2 C 131.740 0.017 1 100 139 10 PHE N N 119.985 0.025 1 101 140 11 SER H H 8.108 0.011 1 102 140 11 SER HA H 4.412 . 1 103 140 11 SER HB2 H 3.831 0.0 2 104 140 11 SER HB3 H 3.790 0.002 2 105 140 11 SER C C 174.038 . 1 106 140 11 SER CA C 57.498 0.045 1 107 140 11 SER CB C 64.261 0.067 1 108 140 11 SER N N 117.339 0.064 1 109 141 12 LEU H H 8.479 0.015 1 110 141 12 LEU HA H 4.371 0.01 1 111 141 12 LEU HB2 H 1.541 0.006 2 112 141 12 LEU HB3 H 1.728 0.005 2 113 141 12 LEU HG H 1.527 0.02 1 114 141 12 LEU HD1 H 0.812 0.012 2 115 141 12 LEU HD2 H 0.708 0.007 2 116 141 12 LEU C C 176.773 . 1 117 141 12 LEU CA C 55.080 0.075 1 118 141 12 LEU CB C 42.118 0.056 1 119 141 12 LEU CG C 27.255 0.043 1 120 141 12 LEU CD1 C 25.406 0.008 2 121 141 12 LEU CD2 C 23.959 0.033 2 122 141 12 LEU N N 125.160 0.059 1 123 142 13 LYS H H 8.363 0.006 1 124 142 13 LYS C C 174.337 . 1 125 142 13 LYS CA C 53.762 0.027 1 126 142 13 LYS CB C 33.628 . 1 127 142 13 LYS N N 123.558 0.055 1 128 143 14 PRO HA H 5.322 0.007 1 129 143 14 PRO HB2 H 1.807 0.008 2 130 143 14 PRO HB3 H 2.055 0.013 2 131 143 14 PRO HG2 H 1.504 . 2 132 143 14 PRO HG3 H 0.739 . 2 133 143 14 PRO HD2 H 3.945 0.001 2 134 143 14 PRO HD3 H 3.645 0.003 2 135 143 14 PRO C C 177.193 . 1 136 143 14 PRO CA C 62.061 0.063 1 137 143 14 PRO CB C 31.886 0.067 1 138 143 14 PRO CG C 27.946 0.072 1 139 143 14 PRO CD C 50.793 0.04 1 140 144 15 MET H H 9.294 0.011 1 141 144 15 MET HA H 4.780 0.007 1 142 144 15 MET HB2 H 1.931 0.01 2 143 144 15 MET HB3 H 2.336 0.001 2 144 144 15 MET HG2 H 2.487 0.001 2 145 144 15 MET HG3 H 2.417 0.012 2 146 144 15 MET C C 174.617 0.02 1 147 144 15 MET CA C 55.459 0.073 1 148 144 15 MET CB C 36.627 0.022 1 149 144 15 MET CG C 31.545 0.023 1 150 144 15 MET N N 120.434 0.03 1 151 145 16 ASP H H 8.577 0.008 1 152 145 16 ASP HA H 5.305 0.003 1 153 145 16 ASP HB2 H 3.052 0.015 2 154 145 16 ASP HB3 H 2.741 0.006 2 155 145 16 ASP C C 177.235 . 1 156 145 16 ASP CA C 52.642 0.056 1 157 145 16 ASP CB C 42.749 0.024 1 158 145 16 ASP N N 119.785 0.027 1 159 146 17 SER H H 9.020 0.005 1 160 146 17 SER HA H 3.721 0.016 1 161 146 17 SER HB2 H 3.753 0.006 2 162 146 17 SER HB3 H 4.011 0.006 2 163 146 17 SER C C 175.471 0.042 1 164 146 17 SER CA C 62.277 0.047 1 165 146 17 SER CB C 63.009 0.053 1 166 146 17 SER N N 115.543 0.057 1 167 147 18 GLU H H 8.027 0.012 1 168 147 18 GLU HA H 3.671 0.005 1 169 147 18 GLU HB2 H 1.960 0.0 2 170 147 18 GLU HB3 H 1.718 0.009 2 171 147 18 GLU HG2 H 2.095 0.017 2 172 147 18 GLU HG3 H 2.164 0.005 2 173 147 18 GLU C C 178.452 . 1 174 147 18 GLU CA C 60.458 0.034 1 175 147 18 GLU CB C 29.145 0.026 1 176 147 18 GLU CG C 37.251 0.007 1 177 147 18 GLU N N 121.059 0.035 1 178 148 19 GLU H H 7.656 0.009 1 179 148 19 GLU HA H 3.788 0.01 1 180 148 19 GLU HB2 H 2.192 0.006 2 181 148 19 GLU HB3 H 1.930 0.003 2 182 148 19 GLU HG2 H 2.236 0.002 2 183 148 19 GLU HG3 H 2.398 0.011 2 184 148 19 GLU C C 178.536 . 1 185 148 19 GLU CA C 58.846 0.053 1 186 148 19 GLU CB C 29.821 0.032 1 187 148 19 GLU CG C 36.666 0.018 1 188 148 19 GLU N N 120.158 0.07 1 189 149 20 ALA H H 7.769 0.009 1 190 149 20 ALA HA H 3.438 0.004 1 191 149 20 ALA HB H 0.329 0.004 1 192 149 20 ALA C C 178.620 . 1 193 149 20 ALA CA C 54.926 0.039 1 194 149 20 ALA CB C 17.940 0.043 1 195 149 20 ALA N N 122.104 0.029 1 196 150 21 VAL H H 7.525 0.006 1 197 150 21 VAL HA H 2.986 0.007 1 198 150 21 VAL HB H 2.557 0.001 1 199 150 21 VAL HG1 H 0.481 0.006 2 200 150 21 VAL HG2 H -0.070 0.005 2 201 150 21 VAL C C 177.295 0.023 1 202 150 21 VAL CA C 66.880 0.057 1 203 150 21 VAL CB C 31.259 0.045 1 204 150 21 VAL CG1 C 23.371 0.073 2 205 150 21 VAL CG2 C 20.441 0.035 2 206 150 21 VAL N N 117.985 0.014 1 207 151 22 LEU H H 7.393 0.009 1 208 151 22 LEU HA H 3.825 0.01 1 209 151 22 LEU HB2 H 1.693 0.007 2 210 151 22 LEU HB3 H 1.513 0.011 2 211 151 22 LEU HG H 1.627 0.013 1 212 151 22 LEU HD1 H 0.808 0.003 2 213 151 22 LEU HD2 H 0.793 0.005 2 214 151 22 LEU C C 180.244 0.079 1 215 151 22 LEU CA C 58.532 0.049 1 216 151 22 LEU CB C 40.954 0.081 1 217 151 22 LEU CG C 26.733 0.006 1 218 151 22 LEU CD1 C 24.824 0.062 2 219 151 22 LEU CD2 C 23.717 0.017 2 220 151 22 LEU N N 119.268 0.05 1 221 152 23 GLN H H 7.876 0.01 1 222 152 23 GLN HA H 3.672 0.002 1 223 152 23 GLN HB2 H 1.838 . 1 224 152 23 GLN HG2 H 1.910 0.003 2 225 152 23 GLN HG3 H 2.181 0.005 2 226 152 23 GLN HE21 H 7.152 0.015 1 227 152 23 GLN HE22 H 6.700 0.005 1 228 152 23 GLN C C 177.487 . 1 229 152 23 GLN CA C 58.282 0.037 1 230 152 23 GLN CB C 27.422 0.053 1 231 152 23 GLN CG C 33.456 0.021 1 232 152 23 GLN N N 118.619 0.036 1 233 152 23 GLN NE2 N 111.365 0.051 1 234 153 24 MET H H 8.057 0.012 1 235 153 24 MET HA H 3.381 0.003 1 236 153 24 MET HB2 H 1.834 . 2 237 153 24 MET HB3 H 1.715 0.021 2 238 153 24 MET HG2 H 2.349 0.004 1 239 153 24 MET C C 178.220 0.022 1 240 153 24 MET CA C 59.900 0.032 1 241 153 24 MET CB C 33.622 0.004 1 242 153 24 MET CG C 31.789 0.043 1 243 153 24 MET N N 120.093 0.077 1 244 154 25 ASN H H 8.136 0.011 1 245 154 25 ASN HA H 4.518 0.011 1 246 154 25 ASN HB2 H 2.731 0.013 2 247 154 25 ASN HB3 H 2.793 0.013 2 248 154 25 ASN HD21 H 7.321 0.01 1 249 154 25 ASN HD22 H 6.604 0.009 1 250 154 25 ASN C C 178.550 0.04 1 251 154 25 ASN CA C 55.347 0.034 1 252 154 25 ASN CB C 37.656 0.044 1 253 154 25 ASN N N 116.567 0.065 1 254 154 25 ASN ND2 N 108.862 0.141 1 255 155 26 LEU H H 8.136 0.007 1 256 155 26 LEU HA H 4.034 0.002 1 257 155 26 LEU HB2 H 1.543 0.007 2 258 155 26 LEU HB3 H 1.725 0.005 2 259 155 26 LEU HG H 1.607 0.002 1 260 155 26 LEU HD1 H 0.778 0.011 2 261 155 26 LEU HD2 H 0.788 0.002 2 262 155 26 LEU C C 179.474 0.029 1 263 155 26 LEU CA C 58.025 0.05 1 264 155 26 LEU CB C 42.082 0.027 1 265 155 26 LEU CG C 26.796 0.091 1 266 155 26 LEU CD1 C 23.681 0.022 2 267 155 26 LEU CD2 C 24.645 0.017 2 268 155 26 LEU N N 123.729 0.031 1 269 156 27 LEU H H 7.694 0.012 1 270 156 27 LEU HA H 4.042 0.004 1 271 156 27 LEU HB2 H 1.355 0.005 1 272 156 27 LEU HG H 1.616 0.008 1 273 156 27 LEU HD1 H 0.799 0.019 2 274 156 27 LEU HD2 H 0.831 0.015 2 275 156 27 LEU C C 177.745 0.005 1 276 156 27 LEU CA C 55.415 0.043 1 277 156 27 LEU CB C 42.378 0.058 1 278 156 27 LEU CG C 26.713 0.079 1 279 156 27 LEU CD1 C 22.157 0.003 2 280 156 27 LEU CD2 C 25.902 0.019 2 281 156 27 LEU N N 116.614 0.037 1 282 157 28 GLY H H 7.696 0.011 1 283 157 28 GLY HA2 H 4.032 0.009 2 284 157 28 GLY HA3 H 3.853 0.004 2 285 157 28 GLY C C 175.248 0.017 1 286 157 28 GLY CA C 46.039 0.024 1 287 157 28 GLY N N 107.110 0.032 1 288 158 29 HIS H H 7.579 0.009 1 289 158 29 HIS HA H 4.999 0.003 1 290 158 29 HIS HB2 H 2.815 0.01 2 291 158 29 HIS HB3 H 3.365 0.007 2 292 158 29 HIS HD2 H 6.710 0.003 1 293 158 29 HIS C C 174.653 0.019 1 294 158 29 HIS CA C 54.085 0.045 1 295 158 29 HIS CB C 34.286 0.034 1 296 158 29 HIS CD2 C 118.293 0.092 1 297 158 29 HIS N N 119.034 0.114 1 298 159 30 ASP H H 9.066 0.014 1 299 159 30 ASP HA H 4.986 0.014 1 300 159 30 ASP HB2 H 3.251 0.004 2 301 159 30 ASP HB3 H 2.898 0.01 2 302 159 30 ASP C C 175.033 . 1 303 159 30 ASP CA C 55.343 0.024 1 304 159 30 ASP CB C 42.549 0.031 1 305 159 30 ASP N N 117.504 0.032 1 306 160 31 PHE H H 7.325 0.008 1 307 160 31 PHE HA H 5.547 0.011 1 308 160 31 PHE HB2 H 2.690 0.012 2 309 160 31 PHE HB3 H 2.459 0.012 2 310 160 31 PHE HD1 H 6.644 0.008 1 311 160 31 PHE HD2 H 6.644 0.008 1 312 160 31 PHE HE1 H 6.849 0.007 1 313 160 31 PHE HE2 H 6.849 0.007 1 314 160 31 PHE HZ H 6.413 0.014 1 315 160 31 PHE C C 173.743 0.027 1 316 160 31 PHE CA C 56.650 0.064 1 317 160 31 PHE CB C 41.200 0.05 1 318 160 31 PHE CD1 C 131.525 0.045 1 319 160 31 PHE CD2 C 131.525 0.045 1 320 160 31 PHE CE1 C 130.624 0.049 1 321 160 31 PHE CE2 C 130.624 0.049 1 322 160 31 PHE N N 114.513 0.036 1 323 161 32 PHE H H 9.153 0.008 1 324 161 32 PHE HA H 4.351 0.012 1 325 161 32 PHE HB2 H 2.766 0.003 2 326 161 32 PHE HB3 H 2.656 0.01 2 327 161 32 PHE C C 172.743 0.03 1 328 161 32 PHE CA C 59.226 0.03 1 329 161 32 PHE CB C 43.854 0.032 1 330 161 32 PHE N N 121.294 0.037 1 331 162 33 VAL H H 7.189 0.012 1 332 162 33 VAL HA H 4.905 0.006 1 333 162 33 VAL HB H 1.546 0.003 1 334 162 33 VAL HG1 H 1.198 . 2 335 162 33 VAL HG2 H 0.936 0.015 2 336 162 33 VAL C C 173.588 . 1 337 162 33 VAL CA C 60.832 0.015 1 338 162 33 VAL CB C 32.732 0.033 1 339 162 33 VAL CG1 C 21.563 0.046 2 340 162 33 VAL CG2 C 21.603 . 2 341 162 33 VAL N N 128.250 0.039 1 342 163 34 PHE H H 8.992 0.014 1 343 163 34 PHE HA H 5.006 0.013 1 344 163 34 PHE HB2 H 3.242 0.007 1 345 163 34 PHE HD1 H 7.168 0.013 1 346 163 34 PHE HD2 H 7.168 0.013 1 347 163 34 PHE HE1 H 6.953 0.022 1 348 163 34 PHE HE2 H 6.953 0.022 1 349 163 34 PHE C C 172.538 0.0 1 350 163 34 PHE CA C 55.723 0.051 1 351 163 34 PHE CB C 41.114 0.013 1 352 163 34 PHE CD1 C 133.964 0.054 1 353 163 34 PHE CD2 C 133.964 0.054 1 354 163 34 PHE N N 122.717 0.025 1 355 164 35 THR H H 8.362 0.012 1 356 164 35 THR HA H 4.317 0.013 1 357 164 35 THR HB H 3.536 0.002 1 358 164 35 THR HG2 H 0.977 0.025 1 359 164 35 THR C C 172.724 0.008 1 360 164 35 THR CA C 62.256 0.018 1 361 164 35 THR CB C 69.079 0.051 1 362 164 35 THR CG2 C 21.656 0.006 1 363 164 35 THR N N 118.938 0.029 1 364 165 36 ASP H H 8.637 0.007 1 365 165 36 ASP HA H 5.091 0.008 1 366 165 36 ASP HB2 H 2.192 0.007 2 367 165 36 ASP HB3 H 3.191 0.016 2 368 165 36 ASP C C 178.289 0.0 1 369 165 36 ASP CA C 53.786 0.088 1 370 165 36 ASP CB C 42.509 0.017 1 371 165 36 ASP N N 129.593 0.037 1 372 166 37 ARG H H 8.493 0.009 1 373 166 37 ARG HA H 4.118 0.002 1 374 166 37 ARG HB2 H 1.752 . 2 375 166 37 ARG HB3 H 1.685 0.001 2 376 166 37 ARG HG2 H 1.600 0.006 1 377 166 37 ARG HD2 H 3.202 0.004 1 378 166 37 ARG C C 177.533 0.019 1 379 166 37 ARG CA C 58.513 0.101 1 380 166 37 ARG CB C 30.760 0.051 1 381 166 37 ARG CG C 27.563 0.052 1 382 166 37 ARG CD C 43.593 0.024 1 383 166 37 ARG N N 127.582 0.02 1 384 167 38 GLU H H 9.056 0.005 1 385 167 38 GLU HA H 4.207 0.003 1 386 167 38 GLU HB2 H 2.171 0.009 2 387 167 38 GLU HB3 H 2.129 0.022 2 388 167 38 GLU HG2 H 2.398 0.002 2 389 167 38 GLU HG3 H 2.226 0.0 2 390 167 38 GLU C C 177.933 0.025 1 391 167 38 GLU CA C 58.778 0.021 1 392 167 38 GLU CB C 30.672 0.028 1 393 167 38 GLU CG C 37.113 0.007 1 394 167 38 GLU N N 117.478 0.01 1 395 168 39 THR H H 7.285 0.013 1 396 168 39 THR HA H 4.376 0.002 1 397 168 39 THR HB H 4.255 0.008 1 398 168 39 THR HG2 H 0.693 . 1 399 168 39 THR C C 175.725 0.015 1 400 168 39 THR CA C 61.318 0.034 1 401 168 39 THR CB C 71.169 0.053 1 402 168 39 THR CG2 C 21.777 0.007 1 403 168 39 THR N N 105.437 0.036 1 404 169 40 ASP H H 8.669 0.011 1 405 169 40 ASP HA H 4.275 0.015 1 406 169 40 ASP HB2 H 2.985 0.008 2 407 169 40 ASP HB3 H 2.777 0.01 2 408 169 40 ASP C C 174.913 0.032 1 409 169 40 ASP CA C 56.524 0.052 1 410 169 40 ASP CB C 40.500 0.015 1 411 169 40 ASP N N 119.389 0.057 1 412 170 41 GLY H H 8.045 0.009 1 413 170 41 GLY HA2 H 4.481 0.011 2 414 170 41 GLY HA3 H 3.633 0.008 2 415 170 41 GLY C C 173.204 . 1 416 170 41 GLY CA C 44.149 0.032 1 417 170 41 GLY N N 106.203 0.052 1 418 171 42 THR H H 8.305 0.005 1 419 171 42 THR HA H 4.364 0.005 1 420 171 42 THR HB H 3.735 0.006 1 421 171 42 THR HG2 H 0.873 0.003 1 422 171 42 THR C C 174.798 0.064 1 423 171 42 THR CA C 64.166 0.051 1 424 171 42 THR CB C 68.418 0.059 1 425 171 42 THR CG2 C 22.508 0.062 1 426 171 42 THR N N 118.803 0.052 1 427 172 43 SER H H 9.087 0.011 1 428 172 43 SER HA H 5.266 0.004 1 429 172 43 SER HB2 H 3.387 0.004 1 430 172 43 SER C C 170.435 0.02 1 431 172 43 SER CA C 56.822 0.079 1 432 172 43 SER CB C 67.572 0.027 1 433 172 43 SER N N 127.065 0.049 1 434 173 44 ILE H H 8.814 0.019 1 435 173 44 ILE HA H 5.260 0.005 1 436 173 44 ILE HB H 1.617 0.002 1 437 173 44 ILE HG12 H 0.863 0.006 2 438 173 44 ILE HG13 H 1.412 0.009 2 439 173 44 ILE HG2 H 0.595 0.006 1 440 173 44 ILE HD1 H 0.551 0.011 1 441 173 44 ILE C C 176.881 0.021 1 442 173 44 ILE CA C 60.388 0.062 1 443 173 44 ILE CB C 43.032 0.066 1 444 173 44 ILE CG1 C 29.328 0.061 1 445 173 44 ILE CG2 C 18.965 0.012 1 446 173 44 ILE CD1 C 16.062 0.045 1 447 173 44 ILE N N 119.726 0.048 1 448 174 45 VAL H H 8.932 0.01 1 449 174 45 VAL HA H 6.037 0.01 1 450 174 45 VAL HB H 2.053 0.012 1 451 174 45 VAL HG1 H 1.016 0.005 2 452 174 45 VAL HG2 H 1.157 . 2 453 174 45 VAL C C 175.163 0.031 1 454 174 45 VAL CA C 58.695 0.05 1 455 174 45 VAL CB C 35.578 0.028 1 456 174 45 VAL CG1 C 20.544 0.057 2 457 174 45 VAL CG2 C 22.405 . 2 458 174 45 VAL N N 120.771 0.06 1 459 175 46 TYR H H 8.593 0.011 1 460 175 46 TYR HA H 5.442 0.012 1 461 175 46 TYR HB2 H 2.883 0.006 2 462 175 46 TYR HB3 H 3.321 0.014 2 463 175 46 TYR HD1 H 6.907 0.014 1 464 175 46 TYR HD2 H 6.907 0.014 1 465 175 46 TYR HE1 H 6.778 0.007 1 466 175 46 TYR HE2 H 6.778 0.007 1 467 175 46 TYR C C 173.614 0.031 1 468 175 46 TYR CA C 56.412 0.053 1 469 175 46 TYR CB C 41.313 0.049 1 470 175 46 TYR CD1 C 134.262 0.045 1 471 175 46 TYR CD2 C 134.262 0.045 1 472 175 46 TYR CE1 C 117.963 0.007 1 473 175 46 TYR CE2 C 117.963 0.007 1 474 175 46 TYR N N 116.142 0.033 1 475 176 47 ARG H H 8.616 0.009 1 476 176 47 ARG HA H 4.338 0.007 1 477 176 47 ARG HB2 H 1.837 0.009 1 478 176 47 ARG HG2 H 1.711 0.003 1 479 176 47 ARG HD2 H 3.440 0.005 2 480 176 47 ARG HD3 H 3.262 0.002 2 481 176 47 ARG C C 176.192 0.015 1 482 176 47 ARG CA C 56.638 0.062 1 483 176 47 ARG CB C 31.394 0.025 1 484 176 47 ARG CG C 27.406 0.016 1 485 176 47 ARG CD C 42.898 0.074 1 486 176 47 ARG N N 122.013 0.036 1 487 177 48 ARG H H 8.224 0.009 1 488 177 48 ARG HA H 3.985 . 1 489 177 48 ARG HB2 H 1.812 0.019 2 490 177 48 ARG HB3 H 1.743 0.004 2 491 177 48 ARG C C 178.734 . 1 492 177 48 ARG CA C 55.687 0.057 1 493 177 48 ARG CB C 33.403 0.015 1 494 177 48 ARG N N 125.336 0.029 1 495 178 49 LYS HA H 4.188 0.004 1 496 178 49 LYS HB2 H 1.975 0.008 2 497 178 49 LYS HB3 H 1.936 0.007 2 498 178 49 LYS HG2 H 1.647 0.004 2 499 178 49 LYS HG3 H 1.593 0.008 2 500 178 49 LYS HD2 H 1.768 0.003 1 501 178 49 LYS HE2 H 3.002 . 2 502 178 49 LYS HE3 H 3.076 0.003 2 503 178 49 LYS CA C 58.471 0.048 1 504 178 49 LYS CB C 32.002 0.022 1 505 178 49 LYS CG C 25.260 0.073 1 506 178 49 LYS CD C 28.933 0.017 1 507 178 49 LYS CE C 42.313 0.035 1 508 179 50 ASP H H 7.749 0.012 1 509 179 50 ASP HA H 4.524 0.014 1 510 179 50 ASP HB2 H 2.590 0.017 2 511 179 50 ASP HB3 H 3.096 0.006 2 512 179 50 ASP C C 176.949 0.035 1 513 179 50 ASP CA C 53.025 0.026 1 514 179 50 ASP CB C 39.891 0.024 1 515 179 50 ASP N N 115.174 0.008 1 516 180 51 GLY H H 7.769 0.01 1 517 180 51 GLY HA2 H 4.186 0.006 2 518 180 51 GLY HA3 H 3.565 0.006 2 519 180 51 GLY C C 174.384 0.014 1 520 180 51 GLY CA C 45.456 0.028 1 521 180 51 GLY N N 107.464 0.068 1 522 181 52 LYS H H 7.244 0.015 1 523 181 52 LYS HA H 4.394 0.004 1 524 181 52 LYS HB2 H 1.654 0.006 2 525 181 52 LYS HB3 H 1.810 0.004 2 526 181 52 LYS HG2 H 1.222 0.011 2 527 181 52 LYS HG3 H 1.262 0.001 2 528 181 52 LYS HD2 H 1.502 0.013 2 529 181 52 LYS HD3 H 1.834 . 2 530 181 52 LYS C C 173.841 0.022 1 531 181 52 LYS CA C 55.186 0.028 1 532 181 52 LYS CB C 33.290 0.027 1 533 181 52 LYS CG C 26.213 0.057 1 534 181 52 LYS CD C 29.470 0.064 1 535 181 52 LYS CE C 42.397 . 1 536 181 52 LYS N N 118.711 0.034 1 537 182 53 TYR H H 8.315 0.007 1 538 182 53 TYR HA H 5.118 0.008 1 539 182 53 TYR HB2 H 2.683 0.014 2 540 182 53 TYR HB3 H 2.758 0.003 2 541 182 53 TYR HD1 H 6.901 0.003 1 542 182 53 TYR HD2 H 6.901 0.003 1 543 182 53 TYR HE1 H 6.759 0.006 1 544 182 53 TYR HE2 H 6.759 0.006 1 545 182 53 TYR C C 175.017 0.034 1 546 182 53 TYR CA C 57.223 0.077 1 547 182 53 TYR CB C 40.199 0.022 1 548 182 53 TYR CD1 C 132.915 0.011 1 549 182 53 TYR CD2 C 132.915 0.011 1 550 182 53 TYR CE1 C 118.361 0.011 1 551 182 53 TYR CE2 C 118.361 0.011 1 552 182 53 TYR N N 117.589 0.027 1 553 183 54 GLY H H 8.713 0.014 1 554 183 54 GLY HA2 H 4.972 0.015 2 555 183 54 GLY HA3 H 2.633 0.016 2 556 183 54 GLY C C 171.727 0.0 1 557 183 54 GLY CA C 43.336 0.021 1 558 183 54 GLY N N 109.659 0.043 1 559 184 55 LEU H H 7.723 0.008 1 560 184 55 LEU HA H 5.505 0.004 1 561 184 55 LEU HB2 H 1.512 0.01 2 562 184 55 LEU HB3 H 1.319 0.011 2 563 184 55 LEU HG H 1.378 0.01 1 564 184 55 LEU HD1 H 0.920 0.004 2 565 184 55 LEU HD2 H 1.054 0.004 2 566 184 55 LEU C C 175.137 0.0 1 567 184 55 LEU CA C 53.666 0.046 1 568 184 55 LEU CB C 46.895 0.043 1 569 184 55 LEU CG C 28.463 0.011 1 570 184 55 LEU CD1 C 26.320 0.033 2 571 184 55 LEU CD2 C 24.194 0.053 2 572 184 55 LEU N N 120.282 0.056 1 573 185 56 ILE H H 9.604 0.009 1 574 185 56 ILE HA H 4.477 0.008 1 575 185 56 ILE HB H 1.760 0.004 1 576 185 56 ILE HG12 H 1.748 0.017 2 577 185 56 ILE HG13 H 1.086 0.012 2 578 185 56 ILE HG2 H 0.611 0.013 1 579 185 56 ILE HD1 H 0.704 0.02 1 580 185 56 ILE C C 175.012 0.041 1 581 185 56 ILE CA C 60.434 0.05 1 582 185 56 ILE CB C 40.879 0.039 1 583 185 56 ILE CG1 C 27.786 0.034 1 584 185 56 ILE CG2 C 17.009 0.031 1 585 185 56 ILE CD1 C 14.622 0.023 1 586 185 56 ILE N N 128.516 0.045 1 587 186 57 GLN H H 8.736 0.013 1 588 186 57 GLN HA H 4.982 0.003 1 589 186 57 GLN HG2 H 2.150 0.008 2 590 186 57 GLN HG3 H 2.379 0.005 2 591 186 57 GLN HE21 H 8.245 0.02 1 592 186 57 GLN HE22 H 7.016 0.008 1 593 186 57 GLN C C 176.078 0.01 1 594 186 57 GLN CA C 54.610 0.029 1 595 186 57 GLN CB C 30.732 0.034 1 596 186 57 GLN CG C 34.158 0.015 1 597 186 57 GLN N N 126.194 0.041 1 598 186 57 GLN NE2 N 114.931 0.138 1 599 187 58 THR H H 7.869 0.006 1 600 187 58 THR HA H 4.420 0.006 1 601 187 58 THR HB H 4.198 0.004 1 602 187 58 THR HG2 H 0.935 0.002 1 603 187 58 THR C C 174.270 0.024 1 604 187 58 THR CA C 62.416 0.067 1 605 187 58 THR CB C 69.588 0.05 1 606 187 58 THR CG2 C 21.286 0.022 1 607 187 58 THR N N 113.729 0.033 1 608 188 59 SER H H 8.131 0.008 1 609 188 59 SER HA H 4.526 0.001 1 610 188 59 SER HB2 H 3.825 0.009 2 611 188 59 SER HB3 H 3.787 0.002 2 612 188 59 SER C C 174.144 0.019 1 613 188 59 SER CA C 58.014 0.032 1 614 188 59 SER CB C 64.313 0.025 1 615 188 59 SER N N 115.602 0.039 1 616 189 60 GLU H H 8.361 0.012 1 617 189 60 GLU HA H 4.319 0.022 1 618 189 60 GLU HB2 H 2.005 0.006 2 619 189 60 GLU HB3 H 1.897 0.016 2 620 189 60 GLU HG2 H 2.235 0.003 2 621 189 60 GLU HG3 H 2.124 . 2 622 189 60 GLU C C 176.298 0.017 1 623 189 60 GLU CA C 56.539 0.041 1 624 189 60 GLU CB C 30.495 0.051 1 625 189 60 GLU CG C 36.360 0.017 1 626 189 60 GLU N N 122.199 0.027 1 627 190 61 GLN H H 8.302 0.01 1 628 190 61 GLN HA H 4.234 0.004 1 629 190 61 GLN HB2 H 1.937 . 1 630 190 61 GLN HG2 H 2.224 0.006 1 631 190 61 GLN HE21 H 7.417 0.007 1 632 190 61 GLN HE22 H 6.785 0.007 1 633 190 61 GLN C C 175.716 . 1 634 190 61 GLN CA C 55.972 0.067 1 635 190 61 GLN CB C 29.521 0.027 1 636 190 61 GLN CG C 33.753 0.017 1 637 190 61 GLN N N 120.668 0.025 1 638 190 61 GLN NE2 N 111.670 0.043 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 2' _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 1 131 2 ILE HA H 4.277 0.006 1 2 131 2 ILE HB H 1.784 0.003 1 3 131 2 ILE HG12 H 1.071 0.011 2 4 131 2 ILE HG13 H 1.471 0.005 2 5 131 2 ILE HG2 H 0.775 0.007 1 6 131 2 ILE HD1 H 0.692 0.01 1 7 131 2 ILE C C 174.775 . 1 8 131 2 ILE CA C 61.134 0.069 1 9 131 2 ILE CB C 39.171 0.082 1 10 131 2 ILE CG1 C 27.173 0.017 1 11 131 2 ILE CG2 C 17.843 0.032 1 12 131 2 ILE CD1 C 13.154 0.043 1 13 132 3 GLU H H 8.594 0.011 1 14 132 3 GLU HA H 4.468 0.005 1 15 132 3 GLU HB2 H 1.979 0.011 1 16 132 3 GLU C C 174.233 0.0 1 17 132 3 GLU CA C 56.258 0.095 1 18 132 3 GLU CB C 31.275 0.036 1 19 132 3 GLU CG C 37.060 . 1 20 132 3 GLU N N 127.799 0.017 1 21 133 4 ILE H H 8.287 0.007 1 22 133 4 ILE HA H 4.672 0.028 1 23 133 4 ILE HB H 1.673 0.016 1 24 133 4 ILE HG12 H 1.939 0.003 2 25 133 4 ILE HG13 H 2.214 0.012 2 26 133 4 ILE HG2 H 0.676 0.011 1 27 133 4 ILE C C 175.600 0.0 1 28 133 4 ILE CA C 60.133 0.033 1 29 133 4 ILE CB C 39.715 0.018 1 30 133 4 ILE CG1 C 27.947 0.085 1 31 133 4 ILE CG2 C 18.912 0.059 1 32 133 4 ILE CD1 C 13.669 0.096 1 33 133 4 ILE N N 125.464 0.029 1 34 134 5 ILE H H 9.240 0.008 1 35 134 5 ILE HA H 4.364 0.006 1 36 134 5 ILE HB H 1.803 0.004 1 37 134 5 ILE HG12 H 1.229 0.004 2 38 134 5 ILE HG13 H 1.390 0.006 2 39 134 5 ILE HG2 H 0.914 0.005 1 40 134 5 ILE HD1 H 0.780 0.001 1 41 134 5 ILE C C 176.297 . 1 42 134 5 ILE CA C 59.787 0.063 1 43 134 5 ILE CB C 39.366 0.07 1 44 134 5 ILE CG1 C 27.462 0.014 1 45 134 5 ILE CG2 C 17.624 0.037 1 46 134 5 ILE CD1 C 12.698 0.053 1 47 134 5 ILE N N 129.283 0.041 1 48 135 6 ARG H H 8.959 0.012 1 49 135 6 ARG HA H 4.718 0.018 1 50 135 6 ARG HB2 H 1.890 0.0 2 51 135 6 ARG HB3 H 1.809 0.019 2 52 135 6 ARG HG2 H 1.612 0.001 2 53 135 6 ARG HG3 H 1.761 0.006 2 54 135 6 ARG HD2 H 3.242 0.005 1 55 135 6 ARG C C 176.331 0.024 1 56 135 6 ARG CA C 57.073 0.104 1 57 135 6 ARG CB C 30.438 0.016 1 58 135 6 ARG CG C 28.511 0.014 1 59 135 6 ARG CD C 43.379 0.023 1 60 135 6 ARG N N 129.692 0.055 1 61 136 7 SER H H 8.808 0.009 1 62 136 7 SER HA H 4.453 0.002 1 63 136 7 SER HB2 H 3.996 0.007 1 64 136 7 SER C C 174.672 . 1 65 136 7 SER CA C 57.571 0.008 1 66 136 7 SER CB C 64.722 0.01 1 67 136 7 SER N N 119.700 0.028 1 68 137 8 LYS HA H 4.585 0.006 1 69 137 8 LYS HB2 H 1.949 0.002 2 70 137 8 LYS HB3 H 1.752 0.002 2 71 137 8 LYS HG2 H 1.480 0.006 2 72 137 8 LYS HG3 H 1.452 0.009 2 73 137 8 LYS HD2 H 1.700 0.002 1 74 137 8 LYS CA C 56.156 0.044 1 75 137 8 LYS CB C 32.999 0.023 1 76 137 8 LYS CG C 24.802 0.018 1 77 137 8 LYS CD C 29.226 0.02 1 78 138 9 GLU H H 8.481 0.009 1 79 138 9 GLU HA H 4.201 0.014 1 80 138 9 GLU HB2 H 1.851 0.001 2 81 138 9 GLU HB3 H 1.922 0.013 2 82 138 9 GLU HG2 H 2.191 . 2 83 138 9 GLU HG3 H 2.227 0.018 2 84 138 9 GLU C C 175.384 0.0 1 85 138 9 GLU CA C 57.035 0.028 1 86 138 9 GLU CB C 29.809 0.027 1 87 138 9 GLU CG C 36.282 0.037 1 88 138 9 GLU N N 120.386 0.036 1 89 139 10 PHE H H 7.867 0.007 1 90 139 10 PHE HA H 4.595 0.002 1 91 139 10 PHE HB2 H 2.952 0.003 2 92 139 10 PHE HB3 H 2.846 0.002 2 93 139 10 PHE HD1 H 7.009 0.003 1 94 139 10 PHE HD2 H 7.009 0.003 1 95 139 10 PHE C C 174.915 0.018 1 96 139 10 PHE CA C 57.215 0.014 1 97 139 10 PHE CB C 39.632 0.055 1 98 139 10 PHE CD1 C 131.740 0.017 1 99 139 10 PHE CD2 C 131.740 0.017 1 100 139 10 PHE N N 119.985 0.025 1 101 140 11 SER H H 8.108 0.011 1 102 140 11 SER HA H 4.412 . 1 103 140 11 SER HB2 H 3.790 0.002 2 104 140 11 SER HB3 H 3.831 0.0 2 105 140 11 SER C C 174.038 . 1 106 140 11 SER CA C 57.498 0.045 1 107 140 11 SER CB C 64.261 0.067 1 108 140 11 SER N N 117.339 0.064 1 109 141 12 LEU H H 8.479 0.015 1 110 141 12 LEU HA H 4.371 0.01 1 111 141 12 LEU HB2 H 1.541 0.006 2 112 141 12 LEU HB3 H 1.728 0.005 2 113 141 12 LEU HG H 1.527 0.02 1 114 141 12 LEU HD1 H 0.812 0.012 2 115 141 12 LEU HD2 H 0.708 0.007 2 116 141 12 LEU C C 176.773 . 1 117 141 12 LEU CA C 55.080 0.075 1 118 141 12 LEU CB C 42.118 0.056 1 119 141 12 LEU CG C 27.255 0.043 1 120 141 12 LEU CD1 C 25.406 0.008 2 121 141 12 LEU CD2 C 23.959 0.033 2 122 141 12 LEU N N 125.160 0.059 1 123 142 13 LYS H H 8.363 0.006 1 124 142 13 LYS C C 174.337 . 1 125 142 13 LYS CA C 53.762 0.027 1 126 142 13 LYS CB C 33.628 . 1 127 142 13 LYS N N 123.558 0.055 1 128 143 14 PRO HA H 5.322 0.007 1 129 143 14 PRO HB2 H 2.055 0.013 2 130 143 14 PRO HB3 H 1.807 0.008 2 131 143 14 PRO HG2 H 0.739 . 2 132 143 14 PRO HG3 H 1.504 . 2 133 143 14 PRO HD2 H 3.945 0.001 2 134 143 14 PRO HD3 H 3.645 0.003 2 135 143 14 PRO C C 177.193 . 1 136 143 14 PRO CA C 62.061 0.063 1 137 143 14 PRO CB C 31.886 0.067 1 138 143 14 PRO CG C 27.946 0.072 1 139 143 14 PRO CD C 50.793 0.04 1 140 144 15 MET H H 9.294 0.011 1 141 144 15 MET HA H 4.780 0.007 1 142 144 15 MET HB2 H 2.336 0.001 2 143 144 15 MET HB3 H 1.931 0.01 2 144 144 15 MET HG2 H 2.417 0.012 2 145 144 15 MET HG3 H 2.487 0.001 2 146 144 15 MET C C 174.617 0.02 1 147 144 15 MET CA C 55.485 0.024 1 148 144 15 MET CB C 36.627 0.022 1 149 144 15 MET CG C 31.545 0.023 1 150 144 15 MET N N 120.434 0.03 1 151 145 16 ASP H H 8.577 0.008 1 152 145 16 ASP HA H 5.305 0.003 1 153 145 16 ASP HB2 H 3.052 0.015 2 154 145 16 ASP HB3 H 2.741 0.006 2 155 145 16 ASP C C 177.235 . 1 156 145 16 ASP CA C 52.642 0.056 1 157 145 16 ASP CB C 42.749 0.024 1 158 145 16 ASP N N 119.785 0.027 1 159 146 17 SER H H 9.020 0.005 1 160 146 17 SER HA H 3.721 0.016 1 161 146 17 SER HB2 H 4.011 0.006 2 162 146 17 SER HB3 H 3.753 0.006 2 163 146 17 SER C C 175.471 0.042 1 164 146 17 SER CA C 62.277 0.047 1 165 146 17 SER CB C 63.009 0.053 1 166 146 17 SER N N 115.543 0.057 1 167 147 18 GLU H H 8.027 0.012 1 168 147 18 GLU HA H 3.671 0.005 1 169 147 18 GLU HB2 H 1.960 0.0 2 170 147 18 GLU HB3 H 1.718 0.009 2 171 147 18 GLU HG2 H 2.095 0.017 2 172 147 18 GLU HG3 H 2.164 0.005 2 173 147 18 GLU C C 178.452 . 1 174 147 18 GLU CA C 60.458 0.034 1 175 147 18 GLU CB C 29.145 0.026 1 176 147 18 GLU CG C 37.251 0.007 1 177 147 18 GLU N N 121.059 0.035 1 178 148 19 GLU H H 7.656 0.009 1 179 148 19 GLU HA H 3.788 0.01 1 180 148 19 GLU HB2 H 2.192 0.006 2 181 148 19 GLU HB3 H 1.930 0.003 2 182 148 19 GLU HG2 H 2.236 0.002 2 183 148 19 GLU HG3 H 2.397 0.011 2 184 148 19 GLU C C 178.536 . 1 185 148 19 GLU CA C 58.846 0.053 1 186 148 19 GLU CB C 29.821 0.032 1 187 148 19 GLU CG C 36.666 0.018 1 188 148 19 GLU N N 120.158 0.07 1 189 149 20 ALA H H 7.769 0.009 1 190 149 20 ALA HA H 3.438 0.004 1 191 149 20 ALA HB H 0.329 0.004 1 192 149 20 ALA C C 178.620 . 1 193 149 20 ALA CA C 54.926 0.039 1 194 149 20 ALA CB C 17.940 0.043 1 195 149 20 ALA N N 122.104 0.029 1 196 150 21 VAL H H 7.525 0.006 1 197 150 21 VAL HA H 2.986 0.007 1 198 150 21 VAL HB H 2.557 0.001 1 199 150 21 VAL HG1 H 0.481 0.006 2 200 150 21 VAL HG2 H -0.070 0.005 2 201 150 21 VAL C C 177.295 0.023 1 202 150 21 VAL CA C 66.880 0.057 1 203 150 21 VAL CB C 31.259 0.045 1 204 150 21 VAL CG1 C 23.371 0.073 2 205 150 21 VAL CG2 C 20.441 0.035 2 206 150 21 VAL N N 117.985 0.014 1 207 151 22 LEU H H 7.393 0.009 1 208 151 22 LEU HA H 3.825 0.01 1 209 151 22 LEU HB2 H 1.513 0.011 2 210 151 22 LEU HB3 H 1.693 0.007 2 211 151 22 LEU HG H 1.627 0.013 1 212 151 22 LEU HD1 H 0.808 0.003 2 213 151 22 LEU HD2 H 0.793 0.005 2 214 151 22 LEU C C 180.244 0.079 1 215 151 22 LEU CA C 58.532 0.049 1 216 151 22 LEU CB C 40.954 0.081 1 217 151 22 LEU CG C 26.733 0.006 1 218 151 22 LEU CD1 C 24.824 0.062 2 219 151 22 LEU CD2 C 23.717 0.017 2 220 151 22 LEU N N 119.268 0.05 1 221 152 23 GLN H H 7.876 0.01 1 222 152 23 GLN HA H 3.672 0.002 1 223 152 23 GLN HB2 H 1.838 . 1 224 152 23 GLN HG2 H 2.181 0.005 2 225 152 23 GLN HG3 H 1.910 0.003 2 226 152 23 GLN HE21 H 6.700 0.005 1 227 152 23 GLN HE22 H 7.152 0.015 1 228 152 23 GLN C C 177.487 . 1 229 152 23 GLN CA C 58.282 0.037 1 230 152 23 GLN CB C 27.422 0.053 1 231 152 23 GLN CG C 33.456 0.021 1 232 152 23 GLN N N 118.619 0.036 1 233 152 23 GLN NE2 N 111.365 0.051 1 234 153 24 MET H H 8.057 0.012 1 235 153 24 MET HA H 3.381 0.003 1 236 153 24 MET HB2 H 1.715 0.021 2 237 153 24 MET HB3 H 1.834 . 2 238 153 24 MET HG2 H 2.349 0.004 1 239 153 24 MET C C 178.220 0.022 1 240 153 24 MET CA C 59.900 0.032 1 241 153 24 MET CB C 33.622 0.004 1 242 153 24 MET CG C 31.789 0.043 1 243 153 24 MET N N 120.093 0.077 1 244 154 25 ASN H H 8.136 0.011 1 245 154 25 ASN HA H 4.518 0.011 1 246 154 25 ASN HB2 H 2.731 0.013 2 247 154 25 ASN HB3 H 2.793 0.013 2 248 154 25 ASN HD21 H 7.321 0.01 1 249 154 25 ASN HD22 H 6.604 0.009 1 250 154 25 ASN C C 178.550 0.04 1 251 154 25 ASN CA C 55.347 0.034 1 252 154 25 ASN CB C 37.656 0.044 1 253 154 25 ASN N N 116.559 0.03 1 254 154 25 ASN ND2 N 108.776 0.088 1 255 155 26 LEU H H 8.136 0.007 1 256 155 26 LEU HA H 4.034 0.002 1 257 155 26 LEU HB2 H 1.725 0.005 2 258 155 26 LEU HB3 H 1.543 0.007 2 259 155 26 LEU HG H 1.607 0.002 1 260 155 26 LEU HD1 H 0.781 0.011 2 261 155 26 LEU HD2 H 0.788 0.002 2 262 155 26 LEU C C 179.474 0.029 1 263 155 26 LEU CA C 58.025 0.05 1 264 155 26 LEU CB C 42.082 0.027 1 265 155 26 LEU CG C 26.796 0.091 1 266 155 26 LEU CD1 C 23.681 0.022 2 267 155 26 LEU CD2 C 24.645 0.017 2 268 155 26 LEU N N 123.729 0.031 1 269 156 27 LEU H H 7.694 0.012 1 270 156 27 LEU HA H 4.042 0.004 1 271 156 27 LEU HB2 H 1.355 0.003 1 272 156 27 LEU HG H 1.616 0.008 1 273 156 27 LEU HD1 H 0.791 0.013 2 274 156 27 LEU HD2 H 0.833 0.015 2 275 156 27 LEU C C 177.745 0.005 1 276 156 27 LEU CA C 55.415 0.043 1 277 156 27 LEU CB C 42.378 0.058 1 278 156 27 LEU CG C 26.713 0.079 1 279 156 27 LEU CD1 C 22.157 0.003 2 280 156 27 LEU CD2 C 25.902 0.019 2 281 156 27 LEU N N 116.614 0.037 1 282 157 28 GLY H H 7.696 0.011 1 283 157 28 GLY HA2 H 3.853 0.004 2 284 157 28 GLY HA3 H 4.032 0.009 2 285 157 28 GLY C C 175.248 0.017 1 286 157 28 GLY CA C 46.039 0.024 1 287 157 28 GLY N N 107.110 0.032 1 288 158 29 HIS H H 7.579 0.009 1 289 158 29 HIS HA H 4.999 0.003 1 290 158 29 HIS HB2 H 3.365 0.007 2 291 158 29 HIS HB3 H 2.815 0.01 2 292 158 29 HIS HD2 H 6.710 0.003 1 293 158 29 HIS C C 174.653 0.019 1 294 158 29 HIS CA C 54.085 0.045 1 295 158 29 HIS CB C 34.286 0.034 1 296 158 29 HIS CD2 C 118.293 0.092 1 297 158 29 HIS N N 119.034 0.115 1 298 159 30 ASP H H 9.066 0.014 1 299 159 30 ASP HA H 4.986 0.014 1 300 159 30 ASP HB2 H 3.251 0.004 2 301 159 30 ASP HB3 H 2.898 0.01 2 302 159 30 ASP C C 175.033 . 1 303 159 30 ASP CA C 55.343 0.024 1 304 159 30 ASP CB C 42.549 0.031 1 305 159 30 ASP N N 117.504 0.032 1 306 160 31 PHE H H 7.325 0.008 1 307 160 31 PHE HA H 5.547 0.011 1 308 160 31 PHE HB2 H 2.690 0.012 2 309 160 31 PHE HB3 H 2.459 0.012 2 310 160 31 PHE HD1 H 6.644 0.008 1 311 160 31 PHE HD2 H 6.644 0.008 1 312 160 31 PHE HE1 H 6.849 0.007 1 313 160 31 PHE HE2 H 6.849 0.007 1 314 160 31 PHE HZ H 6.413 0.014 1 315 160 31 PHE C C 173.743 0.027 1 316 160 31 PHE CA C 56.650 0.064 1 317 160 31 PHE CB C 41.200 0.05 1 318 160 31 PHE CD1 C 131.525 0.045 1 319 160 31 PHE CD2 C 131.525 0.045 1 320 160 31 PHE CE1 C 130.624 0.049 1 321 160 31 PHE CE2 C 130.624 0.049 1 322 160 31 PHE N N 114.513 0.036 1 323 161 32 PHE H H 9.153 0.008 1 324 161 32 PHE HA H 4.351 0.012 1 325 161 32 PHE HB2 H 2.656 0.01 2 326 161 32 PHE HB3 H 2.766 0.003 2 327 161 32 PHE C C 172.743 0.03 1 328 161 32 PHE CA C 59.226 0.03 1 329 161 32 PHE CB C 43.854 0.032 1 330 161 32 PHE N N 121.294 0.037 1 331 162 33 VAL H H 7.189 0.012 1 332 162 33 VAL HA H 4.905 0.006 1 333 162 33 VAL HB H 1.546 0.003 1 334 162 33 VAL HG1 H 1.198 . 2 335 162 33 VAL HG2 H 0.936 0.015 2 336 162 33 VAL C C 173.588 . 1 337 162 33 VAL CA C 60.832 0.015 1 338 162 33 VAL CB C 32.732 0.033 1 339 162 33 VAL CG1 C 21.563 0.046 2 340 162 33 VAL CG2 C 21.603 . 2 341 162 33 VAL N N 128.250 0.039 1 342 163 34 PHE H H 8.992 0.014 1 343 163 34 PHE HA H 5.006 0.013 1 344 163 34 PHE HB2 H 3.242 0.007 1 345 163 34 PHE HD1 H 7.168 0.013 1 346 163 34 PHE HD2 H 7.168 0.013 1 347 163 34 PHE HE1 H 6.953 0.022 1 348 163 34 PHE HE2 H 6.953 0.022 1 349 163 34 PHE C C 172.538 0.0 1 350 163 34 PHE CA C 55.723 0.051 1 351 163 34 PHE CB C 41.114 0.013 1 352 163 34 PHE CD1 C 133.964 0.054 1 353 163 34 PHE CD2 C 133.964 0.054 1 354 163 34 PHE N N 122.717 0.025 1 355 164 35 THR H H 8.362 0.012 1 356 164 35 THR HA H 4.317 0.013 1 357 164 35 THR HB H 3.536 0.002 1 358 164 35 THR HG2 H 0.977 0.025 1 359 164 35 THR C C 172.724 0.008 1 360 164 35 THR CA C 62.256 0.018 1 361 164 35 THR CB C 69.079 0.051 1 362 164 35 THR CG2 C 21.656 0.006 1 363 164 35 THR N N 118.938 0.029 1 364 165 36 ASP H H 8.637 0.007 1 365 165 36 ASP HA H 5.091 0.008 1 366 165 36 ASP HB2 H 2.192 0.007 2 367 165 36 ASP HB3 H 3.191 0.016 2 368 165 36 ASP C C 178.289 0.0 1 369 165 36 ASP CA C 53.762 0.065 1 370 165 36 ASP CB C 42.509 0.017 1 371 165 36 ASP N N 129.593 0.037 1 372 166 37 ARG H H 8.493 0.009 1 373 166 37 ARG HA H 4.118 0.002 1 374 166 37 ARG HB2 H 1.685 0.001 2 375 166 37 ARG HB3 H 1.752 . 2 376 166 37 ARG HG2 H 1.600 0.006 1 377 166 37 ARG HD2 H 3.202 0.004 1 378 166 37 ARG C C 177.533 0.019 1 379 166 37 ARG CA C 58.513 0.101 1 380 166 37 ARG CB C 30.760 0.051 1 381 166 37 ARG CG C 27.563 0.052 1 382 166 37 ARG CD C 43.593 0.024 1 383 166 37 ARG N N 127.582 0.02 1 384 167 38 GLU H H 9.056 0.005 1 385 167 38 GLU HA H 4.207 0.003 1 386 167 38 GLU HB2 H 2.129 0.022 2 387 167 38 GLU HB3 H 2.171 0.009 2 388 167 38 GLU HG2 H 2.226 0.0 2 389 167 38 GLU HG3 H 2.398 0.002 2 390 167 38 GLU C C 177.933 0.025 1 391 167 38 GLU CA C 58.778 0.021 1 392 167 38 GLU CB C 30.672 0.028 1 393 167 38 GLU CG C 37.113 0.007 1 394 167 38 GLU N N 117.478 0.01 1 395 168 39 THR H H 7.285 0.013 1 396 168 39 THR HA H 4.376 0.002 1 397 168 39 THR HB H 4.255 0.008 1 398 168 39 THR HG2 H 0.693 . 1 399 168 39 THR C C 175.725 0.015 1 400 168 39 THR CA C 61.318 0.034 1 401 168 39 THR CB C 71.169 0.053 1 402 168 39 THR CG2 C 21.777 0.007 1 403 168 39 THR N N 105.437 0.036 1 404 169 40 ASP H H 8.669 0.011 1 405 169 40 ASP HA H 4.275 0.015 1 406 169 40 ASP HB2 H 2.985 0.008 2 407 169 40 ASP HB3 H 2.777 0.01 2 408 169 40 ASP C C 174.913 0.032 1 409 169 40 ASP CA C 56.524 0.052 1 410 169 40 ASP CB C 40.500 0.015 1 411 169 40 ASP N N 119.389 0.057 1 412 170 41 GLY H H 8.045 0.009 1 413 170 41 GLY HA2 H 3.633 0.008 2 414 170 41 GLY HA3 H 4.481 0.011 2 415 170 41 GLY C C 173.204 . 1 416 170 41 GLY CA C 44.149 0.032 1 417 170 41 GLY N N 106.203 0.052 1 418 171 42 THR H H 8.305 0.005 1 419 171 42 THR HA H 4.364 0.005 1 420 171 42 THR HB H 3.735 0.006 1 421 171 42 THR HG2 H 0.873 0.003 1 422 171 42 THR C C 174.798 0.064 1 423 171 42 THR CA C 64.166 0.051 1 424 171 42 THR CB C 68.418 0.059 1 425 171 42 THR CG2 C 22.508 0.062 1 426 171 42 THR N N 118.803 0.052 1 427 172 43 SER H H 9.087 0.011 1 428 172 43 SER HA H 5.266 0.004 1 429 172 43 SER HB2 H 3.387 0.004 1 430 172 43 SER C C 170.435 0.02 1 431 172 43 SER CA C 56.822 0.079 1 432 172 43 SER CB C 67.572 0.027 1 433 172 43 SER N N 127.065 0.049 1 434 173 44 ILE H H 8.814 0.019 1 435 173 44 ILE HA H 5.260 0.005 1 436 173 44 ILE HB H 1.617 0.002 1 437 173 44 ILE HG12 H 0.863 0.006 2 438 173 44 ILE HG13 H 1.412 0.009 2 439 173 44 ILE HG2 H 0.595 0.006 1 440 173 44 ILE HD1 H 0.551 0.011 1 441 173 44 ILE C C 176.881 0.021 1 442 173 44 ILE CA C 60.388 0.062 1 443 173 44 ILE CB C 43.032 0.066 1 444 173 44 ILE CG1 C 29.328 0.061 1 445 173 44 ILE CG2 C 18.965 0.012 1 446 173 44 ILE CD1 C 16.062 0.045 1 447 173 44 ILE N N 119.726 0.048 1 448 174 45 VAL H H 8.932 0.01 1 449 174 45 VAL HA H 6.037 0.01 1 450 174 45 VAL HB H 2.053 0.012 1 451 174 45 VAL HG1 H 1.016 0.005 2 452 174 45 VAL HG2 H 1.157 . 2 453 174 45 VAL C C 175.163 0.031 1 454 174 45 VAL CA C 58.695 0.05 1 455 174 45 VAL CB C 35.578 0.028 1 456 174 45 VAL CG1 C 20.544 0.057 2 457 174 45 VAL CG2 C 22.405 . 2 458 174 45 VAL N N 120.771 0.06 1 459 175 46 TYR H H 8.593 0.011 1 460 175 46 TYR HA H 5.442 0.012 1 461 175 46 TYR HB2 H 3.321 0.014 2 462 175 46 TYR HB3 H 2.883 0.006 2 463 175 46 TYR HD1 H 6.907 0.014 1 464 175 46 TYR HD2 H 6.907 0.014 1 465 175 46 TYR HE1 H 6.778 0.007 1 466 175 46 TYR HE2 H 6.778 0.007 1 467 175 46 TYR C C 173.614 0.031 1 468 175 46 TYR CA C 56.412 0.053 1 469 175 46 TYR CB C 41.313 0.049 1 470 175 46 TYR CD1 C 134.262 0.045 1 471 175 46 TYR CD2 C 134.262 0.045 1 472 175 46 TYR CE1 C 117.963 0.007 1 473 175 46 TYR CE2 C 117.963 0.007 1 474 175 46 TYR N N 116.142 0.033 1 475 176 47 ARG H H 8.616 0.009 1 476 176 47 ARG HA H 4.338 0.007 1 477 176 47 ARG HB2 H 1.837 0.009 1 478 176 47 ARG HG2 H 1.711 0.003 1 479 176 47 ARG HD2 H 3.440 0.005 2 480 176 47 ARG HD3 H 3.262 0.002 2 481 176 47 ARG C C 176.192 0.015 1 482 176 47 ARG CA C 56.638 0.062 1 483 176 47 ARG CB C 31.394 0.025 1 484 176 47 ARG CG C 27.406 0.016 1 485 176 47 ARG CD C 42.898 0.074 1 486 176 47 ARG N N 122.013 0.036 1 487 177 48 ARG H H 8.224 0.009 1 488 177 48 ARG HA H 3.985 . 1 489 177 48 ARG HB2 H 1.812 0.019 2 490 177 48 ARG HB3 H 1.743 0.004 2 491 177 48 ARG C C 178.734 . 1 492 177 48 ARG CA C 55.687 0.057 1 493 177 48 ARG CB C 33.403 0.015 1 494 177 48 ARG N N 125.336 0.029 1 495 178 49 LYS HA H 4.188 0.004 1 496 178 49 LYS HB2 H 1.975 0.008 2 497 178 49 LYS HB3 H 1.936 0.007 2 498 178 49 LYS HG2 H 1.647 0.004 2 499 178 49 LYS HG3 H 1.593 0.008 2 500 178 49 LYS HD2 H 1.768 0.003 1 501 178 49 LYS HE2 H 3.002 . 2 502 178 49 LYS HE3 H 3.076 0.003 2 503 178 49 LYS CA C 58.471 0.048 1 504 178 49 LYS CB C 32.002 0.022 1 505 178 49 LYS CG C 25.260 0.073 1 506 178 49 LYS CD C 28.933 0.017 1 507 178 49 LYS CE C 42.313 0.035 1 508 179 50 ASP H H 7.749 0.012 1 509 179 50 ASP HA H 4.524 0.014 1 510 179 50 ASP HB2 H 2.590 0.017 2 511 179 50 ASP HB3 H 3.096 0.006 2 512 179 50 ASP C C 176.949 0.035 1 513 179 50 ASP CA C 53.025 0.026 1 514 179 50 ASP CB C 39.891 0.024 1 515 179 50 ASP N N 115.174 0.008 1 516 180 51 GLY H H 7.769 0.01 1 517 180 51 GLY HA2 H 4.186 0.006 2 518 180 51 GLY HA3 H 3.565 0.006 2 519 180 51 GLY C C 174.384 0.014 1 520 180 51 GLY CA C 45.456 0.028 1 521 180 51 GLY N N 107.464 0.068 1 522 181 52 LYS H H 7.244 0.015 1 523 181 52 LYS HA H 4.394 0.004 1 524 181 52 LYS HB2 H 1.654 0.006 2 525 181 52 LYS HB3 H 1.810 0.004 2 526 181 52 LYS HG2 H 1.262 0.001 2 527 181 52 LYS HG3 H 1.222 0.011 2 528 181 52 LYS HD2 H 1.502 0.013 2 529 181 52 LYS HD3 H 1.834 . 2 530 181 52 LYS C C 173.841 0.022 1 531 181 52 LYS CA C 55.186 0.028 1 532 181 52 LYS CB C 33.290 0.027 1 533 181 52 LYS CG C 26.213 0.057 1 534 181 52 LYS CD C 29.470 0.064 1 535 181 52 LYS CE C 42.397 . 1 536 181 52 LYS N N 118.711 0.034 1 537 182 53 TYR H H 8.315 0.007 1 538 182 53 TYR HA H 5.118 0.008 1 539 182 53 TYR HB2 H 2.683 0.014 2 540 182 53 TYR HB3 H 2.758 0.003 2 541 182 53 TYR HD1 H 6.901 0.003 1 542 182 53 TYR HD2 H 6.901 0.003 1 543 182 53 TYR HE1 H 6.759 0.006 1 544 182 53 TYR HE2 H 6.759 0.006 1 545 182 53 TYR C C 175.017 0.034 1 546 182 53 TYR CA C 57.223 0.077 1 547 182 53 TYR CB C 40.199 0.022 1 548 182 53 TYR CD1 C 132.915 0.011 1 549 182 53 TYR CD2 C 132.915 0.011 1 550 182 53 TYR CE1 C 118.361 0.011 1 551 182 53 TYR CE2 C 118.361 0.011 1 552 182 53 TYR N N 117.589 0.027 1 553 183 54 GLY H H 8.713 0.014 1 554 183 54 GLY HA2 H 4.972 0.015 2 555 183 54 GLY HA3 H 2.633 0.016 2 556 183 54 GLY C C 171.727 0.0 1 557 183 54 GLY CA C 43.336 0.021 1 558 183 54 GLY N N 109.659 0.043 1 559 184 55 LEU H H 7.723 0.008 1 560 184 55 LEU HA H 5.505 0.004 1 561 184 55 LEU HB2 H 1.512 0.01 2 562 184 55 LEU HB3 H 1.319 0.011 2 563 184 55 LEU HG H 1.378 0.01 1 564 184 55 LEU HD1 H 0.920 0.004 2 565 184 55 LEU HD2 H 1.054 0.004 2 566 184 55 LEU C C 175.137 0.0 1 567 184 55 LEU CA C 53.666 0.046 1 568 184 55 LEU CB C 46.895 0.043 1 569 184 55 LEU CG C 28.463 0.011 1 570 184 55 LEU CD1 C 26.320 0.033 2 571 184 55 LEU CD2 C 24.194 0.053 2 572 184 55 LEU N N 120.282 0.056 1 573 185 56 ILE H H 9.604 0.009 1 574 185 56 ILE HA H 4.477 0.008 1 575 185 56 ILE HB H 1.760 0.004 1 576 185 56 ILE HG12 H 1.086 0.012 2 577 185 56 ILE HG13 H 1.748 0.017 2 578 185 56 ILE HG2 H 0.611 0.013 1 579 185 56 ILE HD1 H 0.704 0.02 1 580 185 56 ILE C C 175.012 0.041 1 581 185 56 ILE CA C 60.434 0.05 1 582 185 56 ILE CB C 40.879 0.039 1 583 185 56 ILE CG1 C 27.786 0.034 1 584 185 56 ILE CG2 C 17.009 0.031 1 585 185 56 ILE CD1 C 14.622 0.023 1 586 185 56 ILE N N 128.516 0.045 1 587 186 57 GLN H H 8.736 0.012 1 588 186 57 GLN HA H 4.982 0.003 1 589 186 57 GLN HG2 H 2.379 0.005 2 590 186 57 GLN HG3 H 2.150 0.008 2 591 186 57 GLN HE21 H 7.016 0.008 1 592 186 57 GLN HE22 H 8.245 0.02 1 593 186 57 GLN C C 176.078 0.01 1 594 186 57 GLN CA C 54.610 0.029 1 595 186 57 GLN CB C 30.732 0.034 1 596 186 57 GLN CG C 34.158 0.015 1 597 186 57 GLN N N 126.194 0.041 1 598 186 57 GLN NE2 N 114.931 0.138 1 599 187 58 THR H H 7.869 0.006 1 600 187 58 THR HA H 4.420 0.006 1 601 187 58 THR HB H 4.198 0.004 1 602 187 58 THR HG2 H 0.935 0.002 1 603 187 58 THR C C 174.270 0.024 1 604 187 58 THR CA C 62.416 0.067 1 605 187 58 THR CB C 69.588 0.05 1 606 187 58 THR CG2 C 21.286 0.022 1 607 187 58 THR N N 113.729 0.033 1 608 188 59 SER H H 8.131 0.008 1 609 188 59 SER HA H 4.526 0.001 1 610 188 59 SER HB2 H 3.787 0.002 2 611 188 59 SER HB3 H 3.825 0.009 2 612 188 59 SER C C 174.144 0.019 1 613 188 59 SER CA C 58.014 0.032 1 614 188 59 SER CB C 64.313 0.025 1 615 188 59 SER N N 115.602 0.039 1 616 189 60 GLU H H 8.361 0.012 1 617 189 60 GLU HA H 4.319 0.022 1 618 189 60 GLU HB2 H 2.005 0.006 2 619 189 60 GLU HB3 H 1.897 0.016 2 620 189 60 GLU HG2 H 2.124 . 2 621 189 60 GLU HG3 H 2.235 0.003 2 622 189 60 GLU C C 176.298 0.017 1 623 189 60 GLU CA C 56.539 0.041 1 624 189 60 GLU CB C 30.495 0.051 1 625 189 60 GLU CG C 36.360 0.017 1 626 189 60 GLU N N 122.199 0.027 1 627 190 61 GLN H H 8.302 0.01 1 628 190 61 GLN HA H 4.234 0.004 1 629 190 61 GLN HB2 H 1.937 . 1 630 190 61 GLN HG2 H 2.224 0.006 1 631 190 61 GLN HE21 H 7.417 0.007 1 632 190 61 GLN HE22 H 6.785 0.007 1 633 190 61 GLN C C 175.716 . 1 634 190 61 GLN CA C 55.972 0.067 1 635 190 61 GLN CB C 29.521 0.027 1 636 190 61 GLN CG C 33.753 0.017 1 637 190 61 GLN N N 120.668 0.025 1 638 190 61 GLN NE2 N 111.670 0.043 1 stop_ save_