data_25955 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of reduced and zinc-bound RsrA ; _BMRB_accession_number 25955 _BMRB_flat_file_name bmr25955.str _Entry_type original _Submission_date 2016-01-15 _Accession_date 2016-01-15 _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 Zdanowski K. . . 2 Pecqueur L. . . 3 Werner J. . . 4 Potts Jennifer Robyn . 5 Kleanthous C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 506 "13C chemical shifts" 289 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-13 update BMRB 'update entry citation' 2016-08-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25956 'oxidised RsrA and without zinc ion' stop_ _Original_release_date 2016-08-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The anti-sigma factor RsrA responds to oxidative stress by reburying its hydrophobic core ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27432510 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rajasekar K. V. . 2 Zdanowski K. . . 3 Yan J. . . 4 Hopper J. T.S. . 5 Francis M. R. . 6 Seepersad C. . . 7 Sharp C. . . 8 Pecqueur L. . . 9 Werner J. . . 10 Robinson C. V. . 11 Mohammed S. . . 12 Potts Jennifer Robyn . 13 Kleanthous C. . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12194 _Page_last 12194 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Solution structure of reduced and zinc-bound RsrA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ANTI-SIGMA FACTOR RSRA' $ANTI-SIGMA_FACTOR_RSRA 'ZINC ION' $entity_ZN stop_ _System_molecular_weight 11873.3244 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ANTI-SIGMA_FACTOR_RSRA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ANTI-SIGMA_FACTOR_RSRA _Molecular_mass 11807.9444 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GSHMSAGEPHETDCSEILDH LYEFLDKEMPDSDAVKFEHH FEESSPCLEKYGLEQAVKKL VKRAAGQDDVPGDLRAKVMG RLDLIRSGQSVPEHDVAAAP SSSAPQES ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 SER 6 ALA 7 GLY 8 GLU 9 PRO 10 HIS 11 GLU 12 THR 13 ASP 14 CYS 15 SER 16 GLU 17 ILE 18 LEU 19 ASP 20 HIS 21 LEU 22 TYR 23 GLU 24 PHE 25 LEU 26 ASP 27 LYS 28 GLU 29 MET 30 PRO 31 ASP 32 SER 33 ASP 34 ALA 35 VAL 36 LYS 37 PHE 38 GLU 39 HIS 40 HIS 41 PHE 42 GLU 43 GLU 44 SER 45 SER 46 PRO 47 CYS 48 LEU 49 GLU 50 LYS 51 TYR 52 GLY 53 LEU 54 GLU 55 GLN 56 ALA 57 VAL 58 LYS 59 LYS 60 LEU 61 VAL 62 LYS 63 ARG 64 ALA 65 ALA 66 GLY 67 GLN 68 ASP 69 ASP 70 VAL 71 PRO 72 GLY 73 ASP 74 LEU 75 ARG 76 ALA 77 LYS 78 VAL 79 MET 80 GLY 81 ARG 82 LEU 83 ASP 84 LEU 85 ILE 86 ARG 87 SER 88 GLY 89 GLN 90 SER 91 VAL 92 PRO 93 GLU 94 HIS 95 ASP 96 VAL 97 ALA 98 ALA 99 ALA 100 PRO 101 SER 102 SER 103 SER 104 ALA 105 PRO 106 GLN 107 GLU 108 SER 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 Q9RL96 Q9RL96 . . . . . UNP RSRA_STRCO Q7AKG8 . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ANTI-SIGMA_FACTOR_RSRA 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ANTI-SIGMA_FACTOR_RSRA 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) n/a n/a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 1-1.5mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ANTI-SIGMA_FACTOR_RSRA 1.25 mM 1 1.5 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_(2D_and_3D)_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY (2D and 3D) HNCA' _Sample_label $sample_1 save_ save_CBCANH_and_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'CBCANH and CBCA(CO)NH' _Sample_label $sample_1 save_ save_HNCO_and_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCO and HN(CA)CO' _Sample_label $sample_1 save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [7.1], temp [298], pressure [0.0], ionStrength [0.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 . mM pH 7.100 . pH pressure 1 . atm temperature 298.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.0 internal indirect . . . 1 DSS N 15 'methyl protons' ppm 0.0 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5frf/ebi/1144_rsra_red_shifts.str-renumbered_test_3.txt.csh' loop_ _Software_label $CNS stop_ loop_ _Experiment_label NOESY 'TOCSY (2D and 3D) HNCA' 'CBCANH and CBCA(CO)NH' 'HNCO and HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ANTI-SIGMA FACTOR RSRA' _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 4 4 MET C C 176.064 . 1 2 4 4 MET CA C 55.539 . 1 3 4 4 MET CB C 32.713 . 1 4 5 5 SER H H 8.358 0.005 1 5 5 5 SER HA H 4.422 0.011 1 6 5 5 SER HB2 H 3.849 . 1 7 5 5 SER HB3 H 3.849 . 1 8 5 5 SER C C 174.197 . 1 9 5 5 SER CA C 58.284 . 1 10 5 5 SER CB C 63.898 . 1 11 5 5 SER N N 117.355 0.073 1 12 6 6 ALA H H 8.421 0.007 1 13 6 6 ALA HA H 4.318 0.006 1 14 6 6 ALA HB H 1.375 0.013 1 15 6 6 ALA C C 177.945 0.001 1 16 6 6 ALA CA C 52.716 0.01 1 17 6 6 ALA CB C 19.150 . 1 18 6 6 ALA N N 126.116 0.179 1 19 7 7 GLY H H 8.310 0.005 1 20 7 7 GLY HA2 H 3.909 0.009 2 21 7 7 GLY HA3 H 3.910 0.009 2 22 7 7 GLY C C 173.776 0.002 1 23 7 7 GLY CA C 45.225 0.226 1 24 7 7 GLY N N 108.046 0.07 1 25 8 8 GLU H H 8.136 0.007 1 26 8 8 GLU HA H 4.544 0.006 1 27 8 8 GLU HB2 H 1.800 0.004 2 28 8 8 GLU HB3 H 1.987 0.006 2 29 8 8 GLU HG2 H 2.226 0.004 1 30 8 8 GLU HG3 H 2.226 0.004 1 31 8 8 GLU C C 174.680 . 1 32 8 8 GLU CA C 54.273 . 1 33 8 8 GLU CB C 29.569 0.188 1 34 8 8 GLU N N 121.614 0.047 1 35 9 9 PRO HA H 4.332 . 1 36 9 9 PRO HD2 H 3.644 . 1 37 9 9 PRO C C 176.614 . 1 38 9 9 PRO CA C 63.357 . 1 39 9 9 PRO CB C 31.929 . 1 40 10 10 HIS H H 8.339 . 1 41 10 10 HIS HA H 4.602 0.007 1 42 10 10 HIS HB2 H 3.061 0.017 2 43 10 10 HIS HB3 H 3.078 0.011 2 44 10 10 HIS HD2 H 7.037 0.002 1 45 10 10 HIS HE1 H 6.796 . 1 46 10 10 HIS C C 174.799 0.015 1 47 10 10 HIS CA C 55.742 0.227 1 48 10 10 HIS N N 118.843 0.103 1 49 11 11 GLU H H 8.363 0.022 1 50 11 11 GLU HA H 4.602 . 1 51 11 11 GLU C C 176.476 . 1 52 11 11 GLU CA C 56.569 0.013 1 53 11 11 GLU CB C 30.317 0.026 1 54 11 11 GLU N N 122.149 0.093 1 55 12 12 THR H H 8.493 0.007 1 56 12 12 THR HA H 4.338 0.004 1 57 12 12 THR HB H 4.002 0.003 1 58 12 12 THR HG2 H 0.937 0.014 1 59 12 12 THR C C 174.571 . 1 60 12 12 THR CA C 61.834 0.011 1 61 12 12 THR CB C 70.400 0.196 1 62 12 12 THR N N 115.958 0.063 1 63 13 13 ASP H H 8.896 0.008 1 64 13 13 ASP HA H 4.906 0.003 1 65 13 13 ASP HB2 H 2.743 0.007 2 66 13 13 ASP HB3 H 2.914 0.006 2 67 13 13 ASP C C 177.750 0.006 1 68 13 13 ASP CA C 54.448 0.016 1 69 13 13 ASP CB C 42.033 0.093 1 70 13 13 ASP N N 125.384 0.073 1 71 14 14 CYS H H 8.473 0.003 1 72 14 14 CYS HA H 4.019 0.006 1 73 14 14 CYS HB2 H 2.767 0.008 2 74 14 14 CYS HB3 H 3.179 0.003 2 75 14 14 CYS C C 178.128 0.007 1 76 14 14 CYS CA C 63.710 0.04 1 77 14 14 CYS CB C 29.624 0.189 1 78 14 14 CYS N N 122.913 0.049 1 79 15 15 SER H H 8.622 0.004 1 80 15 15 SER HA H 4.217 0.005 1 81 15 15 SER HB2 H 3.967 0.012 2 82 15 15 SER HB3 H 3.987 0.011 2 83 15 15 SER C C 175.928 . 1 84 15 15 SER CA C 61.345 0.089 1 85 15 15 SER CB C 62.681 0.062 1 86 15 15 SER N N 114.532 0.086 1 87 16 16 GLU H H 7.787 0.008 1 88 16 16 GLU HA H 4.602 0.014 1 89 16 16 GLU HB2 H 1.859 0.014 2 90 16 16 GLU HB3 H 2.016 0.005 2 91 16 16 GLU HG2 H 2.220 . 2 92 16 16 GLU HG3 H 2.221 0.002 2 93 16 16 GLU C C 177.701 0.001 1 94 16 16 GLU CA C 56.031 0.1 1 95 16 16 GLU CB C 30.574 0.012 1 96 16 16 GLU N N 120.144 0.105 1 97 17 17 ILE H H 7.347 0.006 1 98 17 17 ILE HA H 3.908 0.006 1 99 17 17 ILE HB H 1.662 0.008 1 100 17 17 ILE HG12 H 1.084 0.006 2 101 17 17 ILE HG13 H 1.086 0.006 2 102 17 17 ILE HG2 H 0.938 0.004 1 103 17 17 ILE HD1 H 0.265 0.002 1 104 17 17 ILE C C 176.050 . 1 105 17 17 ILE CA C 62.923 0.137 1 106 17 17 ILE CB C 38.431 0.061 1 107 17 17 ILE CG1 C 28.762 0.05 1 108 17 17 ILE N N 120.313 0.06 1 109 18 18 LEU H H 8.025 0.008 1 110 18 18 LEU HA H 3.900 0.003 1 111 18 18 LEU HB2 H 1.459 0.017 2 112 18 18 LEU HB3 H 1.779 0.009 2 113 18 18 LEU HG H 1.149 0.008 1 114 18 18 LEU HD1 H 0.278 0.015 2 115 18 18 LEU HD2 H 0.370 0.008 2 116 18 18 LEU C C 179.492 . 1 117 18 18 LEU CA C 58.090 0.116 1 118 18 18 LEU CB C 40.121 0.106 1 119 18 18 LEU N N 120.240 0.032 1 120 19 19 ASP H H 7.549 0.007 1 121 19 19 ASP HA H 4.424 0.007 1 122 19 19 ASP HB2 H 2.675 0.005 2 123 19 19 ASP HB3 H 2.676 0.004 2 124 19 19 ASP C C 179.166 . 1 125 19 19 ASP CA C 57.452 0.152 1 126 19 19 ASP CB C 40.067 0.084 1 127 19 19 ASP N N 119.922 0.061 1 128 20 20 HIS H H 8.008 0.023 1 129 20 20 HIS HA H 4.567 0.022 1 130 20 20 HIS HB2 H 3.093 0.008 2 131 20 20 HIS HB3 H 3.178 0.002 2 132 20 20 HIS HD1 H 6.996 0.001 1 133 20 20 HIS HD2 H 6.997 . 1 134 20 20 HIS C C 179.340 . 1 135 20 20 HIS CA C 58.845 0.014 1 136 20 20 HIS CB C 30.675 0.086 1 137 20 20 HIS N N 118.959 0.095 1 138 21 21 LEU H H 9.061 0.006 1 139 21 21 LEU HA H 4.115 0.005 1 140 21 21 LEU HB2 H 1.526 0.008 2 141 21 21 LEU HB3 H 1.762 0.015 2 142 21 21 LEU HG H 1.467 0.02 1 143 21 21 LEU HD1 H 0.502 0.007 2 144 21 21 LEU HD2 H 0.811 0.005 2 145 21 21 LEU C C 177.196 0.003 1 146 21 21 LEU CA C 57.841 0.098 1 147 21 21 LEU CB C 41.240 0.04 1 148 21 21 LEU CG C 31.845 0.021 1 149 21 21 LEU N N 122.465 0.095 1 150 22 22 TYR H H 8.253 0.005 1 151 22 22 TYR HA H 3.674 0.003 1 152 22 22 TYR HB2 H 3.055 0.003 2 153 22 22 TYR HB3 H 3.223 0.004 2 154 22 22 TYR HD1 H 6.968 0.002 1 155 22 22 TYR HD2 H 6.968 0.002 1 156 22 22 TYR HE1 H 6.773 0.007 1 157 22 22 TYR HE2 H 6.773 0.007 1 158 22 22 TYR C C 177.124 . 1 159 22 22 TYR CA C 63.286 0.069 1 160 22 22 TYR CB C 38.476 0.081 1 161 22 22 TYR N N 119.831 0.079 1 162 23 23 GLU H H 7.857 0.017 1 163 23 23 GLU HA H 4.080 0.011 1 164 23 23 GLU HB2 H 2.156 0.011 2 165 23 23 GLU HB3 H 2.197 0.012 2 166 23 23 GLU HG2 H 2.430 0.011 2 167 23 23 GLU HG3 H 2.438 0.011 2 168 23 23 GLU C C 177.594 0.001 1 169 23 23 GLU CA C 59.460 0.158 1 170 23 23 GLU CB C 29.855 . 1 171 23 23 GLU N N 117.283 0.053 1 172 24 24 PHE H H 8.076 0.009 1 173 24 24 PHE HA H 4.374 0.006 1 174 24 24 PHE HB2 H 3.362 0.013 2 175 24 24 PHE HB3 H 3.512 . 2 176 24 24 PHE HD1 H 7.151 0.003 1 177 24 24 PHE HD2 H 7.151 0.003 1 178 24 24 PHE HE1 H 7.221 0.013 1 179 24 24 PHE HE2 H 7.221 0.013 1 180 24 24 PHE HZ H 7.244 0.025 1 181 24 24 PHE C C 177.289 . 1 182 24 24 PHE CA C 61.161 0.278 1 183 24 24 PHE CB C 40.116 0.064 1 184 24 24 PHE N N 119.069 0.053 1 185 25 25 LEU H H 8.053 0.007 1 186 25 25 LEU HA H 3.891 0.004 1 187 25 25 LEU HB2 H 1.770 0.015 2 188 25 25 LEU HB3 H 2.043 0.014 2 189 25 25 LEU HG H 1.302 0.013 1 190 25 25 LEU HD1 H 0.756 0.002 2 191 25 25 LEU HD2 H 0.842 0.006 2 192 25 25 LEU C C 180.133 0.002 1 193 25 25 LEU CA C 56.947 0.086 1 194 25 25 LEU CB C 41.592 0.221 1 195 25 25 LEU N N 116.993 0.066 1 196 26 26 ASP H H 9.007 0.021 1 197 26 26 ASP HA H 4.135 0.006 1 198 26 26 ASP HB2 H 2.368 0.008 2 199 26 26 ASP HB3 H 2.496 0.005 2 200 26 26 ASP C C 177.287 . 1 201 26 26 ASP CA C 57.391 0.092 1 202 26 26 ASP CB C 42.652 0.018 1 203 26 26 ASP N N 122.917 0.096 1 204 27 27 LYS H H 7.749 0.01 1 205 27 27 LYS HA H 4.227 0.004 1 206 27 27 LYS HB2 H 1.711 0.003 2 207 27 27 LYS HB3 H 1.984 0.013 2 208 27 27 LYS HG2 H 1.605 0.004 2 209 27 27 LYS HG3 H 1.603 0.004 2 210 27 27 LYS HD2 H 1.466 0.002 1 211 27 27 LYS C C 175.221 0.003 1 212 27 27 LYS CA C 55.429 0.102 1 213 27 27 LYS CB C 31.765 0.012 1 214 27 27 LYS N N 114.128 0.049 1 215 28 28 GLU H H 7.627 0.006 1 216 28 28 GLU HA H 3.646 0.009 1 217 28 28 GLU HB2 H 2.006 0.012 2 218 28 28 GLU HB3 H 2.008 0.013 2 219 28 28 GLU C C 175.515 . 1 220 28 28 GLU CA C 57.643 0.091 1 221 28 28 GLU N N 115.083 0.106 1 222 29 29 MET H H 8.399 0.012 1 223 29 29 MET N N 121.614 0.091 1 224 30 30 PRO HA H 4.416 0.003 1 225 30 30 PRO HB2 H 2.047 . 2 226 30 30 PRO HB3 H 2.298 0.004 2 227 30 30 PRO HD2 H 3.829 . 2 228 30 30 PRO HD3 H 3.839 . 2 229 30 30 PRO C C 178.117 . 1 230 30 30 PRO CA C 63.076 . 1 231 30 30 PRO CB C 32.015 . 1 232 31 31 ASP H H 8.648 0.003 1 233 31 31 ASP HA H 4.451 0.02 1 234 31 31 ASP HB2 H 2.740 0.009 2 235 31 31 ASP HB3 H 2.741 0.009 2 236 31 31 ASP C C 178.730 0.003 1 237 31 31 ASP CA C 57.438 0.167 1 238 31 31 ASP CB C 40.712 0.041 1 239 31 31 ASP N N 122.579 0.071 1 240 32 32 SER H H 8.434 0.004 1 241 32 32 SER HA H 4.223 0.011 1 242 32 32 SER HB2 H 3.909 0.005 2 243 32 32 SER HB3 H 4.001 0.004 2 244 32 32 SER CA C 60.281 0.232 1 245 32 32 SER CB C 62.476 . 1 246 32 32 SER N N 113.260 0.046 1 247 33 33 ASP H H 7.950 0.006 1 248 33 33 ASP HA H 4.799 0.01 1 249 33 33 ASP HB2 H 2.905 0.01 2 250 33 33 ASP HB3 H 2.913 0.012 2 251 33 33 ASP C C 176.717 . 1 252 33 33 ASP CA C 55.321 0.035 1 253 33 33 ASP CB C 42.065 0.09 1 254 33 33 ASP N N 120.885 0.043 1 255 34 34 ALA H H 7.936 0.003 1 256 34 34 ALA HA H 3.821 0.012 1 257 34 34 ALA HB H 1.586 0.007 1 258 34 34 ALA C C 178.800 0.006 1 259 34 34 ALA CA C 54.382 0.089 1 260 34 34 ALA CB C 18.814 0.028 1 261 34 34 ALA N N 122.428 0.057 1 262 35 35 VAL H H 7.389 0.009 1 263 35 35 VAL HA H 3.899 0.002 1 264 35 35 VAL HB H 2.131 0.007 1 265 35 35 VAL HG1 H 0.925 0.006 2 266 35 35 VAL HG2 H 0.986 0.011 2 267 35 35 VAL C C 177.324 0.003 1 268 35 35 VAL CA C 64.416 0.121 1 269 35 35 VAL CB C 31.380 . 1 270 35 35 VAL N N 115.387 0.061 1 271 36 36 LYS H H 7.424 0.005 1 272 36 36 LYS HA H 4.023 0.01 1 273 36 36 LYS HB2 H 1.388 0.014 2 274 36 36 LYS HB3 H 1.394 0.01 2 275 36 36 LYS C C 177.010 0.002 1 276 36 36 LYS CA C 58.135 0.127 1 277 36 36 LYS CB C 31.468 0.037 1 278 36 36 LYS N N 119.112 0.056 1 279 37 37 PHE H H 7.324 0.006 1 280 37 37 PHE HA H 4.201 0.008 1 281 37 37 PHE HB2 H 2.590 0.004 2 282 37 37 PHE HB3 H 2.785 0.011 2 283 37 37 PHE HD1 H 6.834 0.003 1 284 37 37 PHE HD2 H 6.834 0.003 1 285 37 37 PHE HE1 H 6.594 0.001 1 286 37 37 PHE HE2 H 6.594 0.001 1 287 37 37 PHE HZ H 6.822 0.003 1 288 37 37 PHE C C 176.570 0.005 1 289 37 37 PHE CA C 59.532 0.023 1 290 37 37 PHE CB C 39.510 0.034 1 291 37 37 PHE N N 114.535 0.049 1 292 38 38 GLU H H 7.547 0.003 1 293 38 38 GLU HA H 3.708 0.005 1 294 38 38 GLU HB2 H 2.084 0.001 2 295 38 38 GLU HB3 H 2.100 0.011 2 296 38 38 GLU HG2 H 2.259 0.003 2 297 38 38 GLU HG3 H 2.362 0.006 2 298 38 38 GLU C C 178.890 . 1 299 38 38 GLU CA C 60.119 0.066 1 300 38 38 GLU CB C 29.493 . 1 301 38 38 GLU N N 118.053 0.042 1 302 39 39 HIS H H 7.959 0.006 1 303 39 39 HIS HB2 H 3.052 . 2 304 39 39 HIS HB3 H 3.106 . 2 305 39 39 HIS CA C 58.526 . 1 306 39 39 HIS CB C 28.351 . 1 307 40 40 HIS H H 7.160 0.015 1 308 40 40 HIS HA H 4.301 . 1 309 40 40 HIS HB2 H 2.829 0.001 2 310 40 40 HIS HB3 H 3.040 . 2 311 40 40 HIS HD1 H 7.371 . 1 312 40 40 HIS HD2 H 6.655 0.001 1 313 40 40 HIS HE1 H 7.956 . 1 314 40 40 HIS C C 177.091 0.004 1 315 40 40 HIS CA C 57.395 0.003 1 316 40 40 HIS CB C 29.042 0.005 1 317 40 40 HIS N N 117.894 0.11 1 318 41 41 PHE H H 7.411 0.003 1 319 41 41 PHE HA H 4.814 0.019 1 320 41 41 PHE HB2 H 3.226 0.004 2 321 41 41 PHE HB3 H 3.451 0.005 2 322 41 41 PHE HD1 H 7.366 0.005 1 323 41 41 PHE HD2 H 7.366 0.005 1 324 41 41 PHE HE1 H 7.125 0.002 1 325 41 41 PHE HE2 H 7.125 0.002 1 326 41 41 PHE HZ H 6.822 0.003 1 327 41 41 PHE C C 176.992 0.015 1 328 41 41 PHE CA C 57.118 0.046 1 329 41 41 PHE CB C 37.995 0.084 1 330 41 41 PHE N N 116.223 0.044 1 331 42 42 GLU H H 7.306 0.006 1 332 42 42 GLU HA H 4.434 0.006 1 333 42 42 GLU HB2 H 1.874 0.005 2 334 42 42 GLU HB3 H 2.250 0.006 2 335 42 42 GLU HG2 H 2.369 0.001 2 336 42 42 GLU HG3 H 2.376 0.011 2 337 42 42 GLU C C 176.006 0.004 1 338 42 42 GLU CA C 55.602 0.07 1 339 42 42 GLU CB C 30.215 0.088 1 340 42 42 GLU N N 116.357 0.066 1 341 43 43 GLU H H 6.790 0.01 1 342 43 43 GLU HA H 4.154 0.007 1 343 43 43 GLU HB2 H 1.964 0.005 2 344 43 43 GLU HB3 H 1.965 0.006 2 345 43 43 GLU HG2 H 2.299 . 2 346 43 43 GLU HG3 H 2.422 0.004 2 347 43 43 GLU C C 175.839 0.003 1 348 43 43 GLU CA C 55.413 0.156 1 349 43 43 GLU CB C 30.349 0.115 1 350 43 43 GLU N N 119.229 0.041 1 351 44 44 SER H H 8.547 0.008 1 352 44 44 SER HA H 4.148 0.005 1 353 44 44 SER HB2 H 3.875 0.001 2 354 44 44 SER HB3 H 3.878 0.004 2 355 44 44 SER C C 175.801 0.06 1 356 44 44 SER CA C 61.353 0.109 1 357 44 44 SER CB C 62.454 0.004 1 358 44 44 SER N N 116.757 0.061 1 359 45 45 SER H H 8.156 0.005 1 360 45 45 SER HA H 3.849 0.005 1 361 45 45 SER HB2 H 3.653 0.004 1 362 45 45 SER HB3 H 3.653 0.004 1 363 45 45 SER C C 183.466 . 1 364 45 45 SER CA C 54.811 . 1 365 45 45 SER N N 115.937 0.064 1 366 46 46 PRO HA H 4.785 0.019 1 367 46 46 PRO HB2 H 2.055 . 1 368 46 46 PRO C C 179.599 . 1 369 46 46 PRO CA C 63.801 . 1 370 46 46 PRO CB C 32.356 . 1 371 47 47 CYS H H 9.291 0.004 1 372 47 47 CYS HA H 4.368 0.002 1 373 47 47 CYS HB2 H 3.180 0.004 2 374 47 47 CYS HB3 H 3.372 0.005 2 375 47 47 CYS C C 177.989 . 1 376 47 47 CYS CA C 60.379 0.019 1 377 47 47 CYS CB C 29.232 0.071 1 378 47 47 CYS N N 130.697 0.061 1 379 51 51 TYR H H 8.255 . 1 380 51 51 TYR HA H 4.203 0.005 1 381 51 51 TYR HB2 H 2.435 0.006 2 382 51 51 TYR HB3 H 3.408 0.007 2 383 51 51 TYR HD1 H 7.047 0.001 1 384 51 51 TYR HD2 H 7.047 0.001 1 385 51 51 TYR HE1 H 6.795 0.002 1 386 51 51 TYR HE2 H 6.795 0.002 1 387 51 51 TYR C C 176.096 . 1 388 51 51 TYR CA C 56.453 . 1 389 51 51 TYR CB C 40.296 0.021 1 390 52 52 GLY H H 8.042 0.006 1 391 52 52 GLY HA2 H 3.899 . 2 392 52 52 GLY HA3 H 3.987 0.004 2 393 52 52 GLY C C 174.808 . 1 394 52 52 GLY CA C 46.759 0.137 1 395 52 52 GLY N N 108.177 0.045 1 396 53 53 LEU H H 8.234 0.011 1 397 53 53 LEU HB2 H 1.632 . 1 398 53 53 LEU HD1 H 0.666 0.002 1 399 53 53 LEU HD2 H 0.666 0.002 1 400 53 53 LEU C C 177.074 . 1 401 53 53 LEU CA C 54.313 . 1 402 53 53 LEU CB C 40.499 0.019 1 403 53 53 LEU N N 119.148 0.1 1 404 54 54 GLU HA H 3.661 0.005 1 405 54 54 GLU HB2 H 1.819 . 1 406 54 54 GLU C C 176.910 . 1 407 54 54 GLU CA C 61.384 . 1 408 54 54 GLU CB C 29.618 . 1 409 55 55 GLN H H 8.462 0.008 1 410 55 55 GLN HA H 3.894 0.006 1 411 55 55 GLN HB2 H 2.005 0.007 2 412 55 55 GLN HB3 H 2.089 0.002 2 413 55 55 GLN HG2 H 2.370 0.002 2 414 55 55 GLN HG3 H 2.435 0.004 2 415 55 55 GLN HE21 H 6.919 0.002 1 416 55 55 GLN HE22 H 7.664 0.002 1 417 55 55 GLN C C 178.810 0.005 1 418 55 55 GLN CA C 58.756 0.257 1 419 55 55 GLN CB C 27.950 0.257 1 420 55 55 GLN N N 116.798 0.052 1 421 55 55 GLN NE2 N 113.307 0.01 1 422 56 56 ALA H H 8.408 0.018 1 423 56 56 ALA HA H 3.968 0.004 1 424 56 56 ALA HB H 1.306 0.011 1 425 56 56 ALA C C 179.040 0.003 1 426 56 56 ALA CA C 54.921 0.06 1 427 56 56 ALA CB C 19.076 . 1 428 56 56 ALA N N 121.506 0.076 1 429 57 57 VAL H H 8.111 0.006 1 430 57 57 VAL HA H 3.491 0.005 1 431 57 57 VAL HB H 2.136 0.001 1 432 57 57 VAL HG1 H 0.817 0.004 2 433 57 57 VAL HG2 H 1.042 0.005 2 434 57 57 VAL C C 177.401 0.013 1 435 57 57 VAL CA C 67.007 0.148 1 436 57 57 VAL CB C 31.221 . 1 437 57 57 VAL N N 114.988 0.044 1 438 58 58 LYS H H 7.962 0.003 1 439 58 58 LYS HA H 3.399 0.007 1 440 58 58 LYS HB2 H 1.498 0.007 1 441 58 58 LYS HB3 H 1.498 0.008 1 442 58 58 LYS HG2 H 1.307 0.002 1 443 58 58 LYS HG3 H 1.307 0.002 1 444 58 58 LYS HD2 H 1.304 0.003 2 445 58 58 LYS HD3 H 1.305 0.003 2 446 58 58 LYS HE2 H 2.484 . 1 447 58 58 LYS HE3 H 2.484 . 1 448 58 58 LYS C C 178.403 0.004 1 449 58 58 LYS CA C 60.488 0.262 1 450 58 58 LYS CB C 31.938 0.063 1 451 58 58 LYS N N 120.148 0.042 1 452 59 59 LYS H H 7.367 0.006 1 453 59 59 LYS HA H 3.947 0.006 1 454 59 59 LYS HB2 H 1.742 0.01 2 455 59 59 LYS HB3 H 1.891 0.013 2 456 59 59 LYS HG2 H 1.578 0.009 1 457 59 59 LYS HG3 H 1.578 0.009 1 458 59 59 LYS HD2 H 1.376 0.002 1 459 59 59 LYS HD3 H 1.376 0.002 1 460 59 59 LYS HE2 H 2.484 . 1 461 59 59 LYS HE3 H 2.484 . 1 462 59 59 LYS C C 178.358 0.004 1 463 59 59 LYS CA C 58.866 0.136 1 464 59 59 LYS CB C 32.341 0.199 1 465 59 59 LYS N N 116.082 0.073 1 466 60 60 LEU H H 7.640 0.003 1 467 60 60 LEU HA H 4.112 0.009 1 468 60 60 LEU HB2 H 1.824 0.003 2 469 60 60 LEU HB3 H 1.928 0.013 2 470 60 60 LEU HG H 1.540 0.004 1 471 60 60 LEU HD1 H 0.825 0.006 2 472 60 60 LEU HD2 H 0.932 0.002 2 473 60 60 LEU C C 178.590 0.002 1 474 60 60 LEU CA C 57.244 0.066 1 475 60 60 LEU CB C 42.489 0.199 1 476 60 60 LEU N N 117.621 0.045 1 477 61 61 VAL H H 8.167 0.006 1 478 61 61 VAL HA H 4.010 0.016 1 479 61 61 VAL HB H 2.236 0.014 1 480 61 61 VAL HG1 H 0.934 0.004 2 481 61 61 VAL HG2 H 0.944 0.011 2 482 61 61 VAL C C 176.502 0.002 1 483 61 61 VAL CA C 64.082 0.231 1 484 61 61 VAL CB C 32.167 0.131 1 485 61 61 VAL N N 114.653 0.066 1 486 62 62 LYS H H 7.876 0.013 1 487 62 62 LYS HA H 4.327 0.007 1 488 62 62 LYS HB2 H 1.810 0.005 2 489 62 62 LYS HB3 H 1.818 0.009 2 490 62 62 LYS HG2 H 1.415 0.01 2 491 62 62 LYS HG3 H 1.442 0.01 2 492 62 62 LYS HD2 H 1.617 0.001 1 493 62 62 LYS HD3 H 1.617 0.001 1 494 62 62 LYS C C 176.498 . 1 495 62 62 LYS CA C 56.424 0.152 1 496 62 62 LYS CB C 31.426 0.006 1 497 62 62 LYS N N 119.823 0.056 1 498 63 63 ARG H H 7.941 0.008 1 499 63 63 ARG HA H 4.241 0.004 1 500 63 63 ARG HB2 H 1.849 0.016 2 501 63 63 ARG HB3 H 1.894 0.026 2 502 63 63 ARG HG2 H 1.650 0.006 2 503 63 63 ARG HG3 H 1.652 0.003 2 504 63 63 ARG HD2 H 2.906 0.008 1 505 63 63 ARG HD3 H 2.906 0.008 1 506 63 63 ARG C C 176.623 0.002 1 507 63 63 ARG CA C 56.603 0.184 1 508 63 63 ARG CB C 29.811 0.048 1 509 63 63 ARG N N 120.812 0.096 1 510 64 64 ALA H H 8.256 0.008 1 511 64 64 ALA HA H 4.310 0.007 1 512 64 64 ALA HB H 1.392 0.008 1 513 64 64 ALA C C 177.350 0.002 1 514 64 64 ALA CA C 52.405 0.168 1 515 64 64 ALA CB C 19.363 0.069 1 516 64 64 ALA N N 124.471 0.029 1 517 65 65 ALA H H 8.186 0.013 1 518 65 65 ALA HA H 4.299 0.005 1 519 65 65 ALA HB H 1.397 0.004 1 520 65 65 ALA C C 178.376 . 1 521 65 65 ALA CA C 52.712 0.013 1 522 65 65 ALA CB C 18.965 0.023 1 523 65 65 ALA N N 122.609 0.069 1 524 66 66 GLY H H 8.408 0.005 1 525 66 66 GLY HA2 H 3.914 0.009 2 526 66 66 GLY HA3 H 4.024 0.009 2 527 66 66 GLY C C 174.408 0.003 1 528 66 66 GLY CA C 45.365 0.139 1 529 66 66 GLY N N 108.721 0.029 1 530 67 67 GLN H H 8.126 0.006 1 531 67 67 GLN HA H 4.339 0.01 1 532 67 67 GLN HB2 H 1.974 0.006 2 533 67 67 GLN HB3 H 2.120 0.004 2 534 67 67 GLN HG2 H 2.315 0.003 2 535 67 67 GLN HG3 H 2.316 0.002 2 536 67 67 GLN HE21 H 6.858 0.001 1 537 67 67 GLN HE22 H 7.604 0.001 1 538 67 67 GLN C C 175.648 . 1 539 67 67 GLN CA C 55.880 0.207 1 540 67 67 GLN CB C 29.454 0.135 1 541 67 67 GLN N N 119.438 0.108 1 542 67 67 GLN NE2 N 112.645 0.001 1 543 68 68 ASP H H 8.350 0.009 1 544 68 68 ASP HA H 4.589 0.008 1 545 68 68 ASP HB2 H 2.571 0.006 2 546 68 68 ASP HB3 H 2.674 0.011 2 547 68 68 ASP C C 175.661 . 1 548 68 68 ASP CA C 54.310 0.092 1 549 68 68 ASP CB C 41.308 0.042 1 550 68 68 ASP N N 120.629 0.049 1 551 69 69 ASP H H 8.256 0.011 1 552 69 69 ASP HA H 4.586 0.005 1 553 69 69 ASP HB2 H 2.582 0.002 2 554 69 69 ASP HB3 H 2.583 0.002 2 555 69 69 ASP C C 175.832 0.005 1 556 69 69 ASP CA C 54.135 0.047 1 557 69 69 ASP CB C 41.342 0.109 1 558 69 69 ASP N N 120.172 0.052 1 559 70 70 VAL H H 8.244 0.005 1 560 70 70 VAL HA H 4.328 0.003 1 561 70 70 VAL HB H 2.069 0.008 1 562 70 70 VAL HG1 H 0.931 0.003 2 563 70 70 VAL HG2 H 0.933 0.002 2 564 70 70 VAL C C 174.503 . 1 565 70 70 VAL CA C 60.191 0.115 1 566 70 70 VAL CB C 32.530 0.055 1 567 70 70 VAL N N 121.653 0.094 1 568 71 71 PRO HA H 4.416 0.003 1 569 71 71 PRO HD2 H 3.592 0.012 2 570 71 71 PRO HD3 H 3.949 0.001 2 571 71 71 PRO C C 178.338 . 1 572 71 71 PRO CA C 63.635 . 1 573 72 72 GLY H H 8.759 0.007 1 574 72 72 GLY HA2 H 3.867 0.009 2 575 72 72 GLY HA3 H 3.965 0.008 2 576 72 72 GLY C C 174.808 . 1 577 72 72 GLY CA C 46.563 0.216 1 578 72 72 GLY N N 110.046 0.078 1 579 73 73 ASP HA H 4.650 0.005 1 580 73 73 ASP HB2 H 2.649 0.007 2 581 73 73 ASP HB3 H 2.830 0.012 2 582 73 73 ASP C C 177.072 . 1 583 73 73 ASP CA C 54.285 . 1 584 73 73 ASP CB C 40.464 0.004 1 585 74 74 LEU H H 7.633 0.015 1 586 74 74 LEU HA H 4.013 0.007 1 587 74 74 LEU HB2 H 1.598 0.015 2 588 74 74 LEU HB3 H 1.731 0.004 2 589 74 74 LEU HG H 1.540 0.007 1 590 74 74 LEU HD1 H 0.917 0.009 2 591 74 74 LEU HD2 H 0.930 0.001 2 592 74 74 LEU C C 178.200 0.001 1 593 74 74 LEU CA C 58.369 0.175 1 594 74 74 LEU CB C 42.088 0.155 1 595 74 74 LEU N N 121.804 0.092 1 596 75 75 ARG H H 8.624 0.014 1 597 75 75 ARG HA H 3.678 0.006 1 598 75 75 ARG HB2 H 1.847 0.003 1 599 75 75 ARG HB3 H 1.847 0.003 1 600 75 75 ARG HG2 H 1.752 0.005 1 601 75 75 ARG HG3 H 1.752 0.005 1 602 75 75 ARG HD2 H 3.057 0.002 2 603 75 75 ARG HD3 H 3.223 . 2 604 75 75 ARG C C 177.468 0.003 1 605 75 75 ARG CA C 60.786 0.175 1 606 75 75 ARG CB C 29.550 0.035 1 607 75 75 ARG N N 118.980 0.056 1 608 76 76 ALA H H 7.986 0.009 1 609 76 76 ALA HA H 4.067 0.005 1 610 76 76 ALA HB H 1.445 0.008 1 611 76 76 ALA C C 181.517 0.002 1 612 76 76 ALA CA C 55.050 0.077 1 613 76 76 ALA CB C 18.181 0.062 1 614 76 76 ALA N N 120.288 0.037 1 615 77 77 LYS H H 8.146 0.004 1 616 77 77 LYS HA H 4.070 0.008 1 617 77 77 LYS HB2 H 1.836 0.013 2 618 77 77 LYS HB3 H 1.975 0.006 2 619 77 77 LYS HD2 H 1.639 0.006 2 620 77 77 LYS HD3 H 1.641 0.006 2 621 77 77 LYS C C 180.376 0.002 1 622 77 77 LYS CA C 59.441 0.141 1 623 77 77 LYS CB C 32.101 0.117 1 624 77 77 LYS N N 119.940 0.084 1 625 78 78 VAL H H 8.570 0.014 1 626 78 78 VAL HA H 3.475 0.006 1 627 78 78 VAL HB H 2.033 0.008 1 628 78 78 VAL HG1 H 0.753 0.006 2 629 78 78 VAL HG2 H 0.920 0.012 2 630 78 78 VAL C C 177.721 . 1 631 78 78 VAL CA C 67.198 0.099 1 632 78 78 VAL CB C 31.043 0.25 1 633 78 78 VAL N N 120.988 0.049 1 634 79 79 MET H H 8.615 0.015 1 635 79 79 MET HA H 3.912 0.009 1 636 79 79 MET HB2 H 2.024 0.018 2 637 79 79 MET HB3 H 2.205 0.017 2 638 79 79 MET HG2 H 2.602 0.003 1 639 79 79 MET HG3 H 2.602 0.003 1 640 79 79 MET HE H 1.679 0.001 1 641 79 79 MET C C 177.993 0.001 1 642 79 79 MET CA C 60.049 0.174 1 643 79 79 MET CB C 32.357 0.188 1 644 79 79 MET N N 119.093 0.036 1 645 80 80 GLY H H 8.246 0.01 1 646 80 80 GLY HA2 H 3.896 0.004 2 647 80 80 GLY HA3 H 3.982 0.003 2 648 80 80 GLY C C 176.647 0.003 1 649 80 80 GLY CA C 46.976 0.13 1 650 80 80 GLY N N 105.099 0.078 1 651 81 81 ARG H H 7.702 0.014 1 652 81 81 ARG HA H 4.240 0.007 1 653 81 81 ARG HB2 H 2.012 0.001 1 654 81 81 ARG HB3 H 2.012 0.001 1 655 81 81 ARG HG2 H 1.908 0.004 2 656 81 81 ARG HG3 H 1.910 0.004 2 657 81 81 ARG HD2 H 3.288 0.001 1 658 81 81 ARG C C 178.428 0.004 1 659 81 81 ARG CA C 58.413 . 1 660 81 81 ARG CB C 29.106 . 1 661 81 81 ARG N N 122.451 0.091 1 662 82 82 LEU H H 8.588 0.015 1 663 82 82 LEU HA H 3.974 0.009 1 664 82 82 LEU HB2 H 2.244 0.003 2 665 82 82 LEU HB3 H 2.247 0.005 2 666 82 82 LEU HG H 1.517 0.003 1 667 82 82 LEU HD1 H 0.815 0.004 2 668 82 82 LEU HD2 H 0.864 0.006 2 669 82 82 LEU CA C 58.150 0.065 1 670 82 82 LEU CB C 41.613 0.13 1 671 82 82 LEU N N 119.477 0.188 1 672 83 83 ASP H H 8.572 0.006 1 673 83 83 ASP HA H 4.414 0.008 1 674 83 83 ASP HB2 H 2.665 0.004 2 675 83 83 ASP HB3 H 2.885 0.009 2 676 83 83 ASP C C 179.127 . 1 677 83 83 ASP CA C 57.505 0.197 1 678 83 83 ASP CB C 40.707 0.174 1 679 83 83 ASP N N 119.788 0.069 1 680 84 84 LEU H H 7.522 0.007 1 681 84 84 LEU HA H 4.049 0.01 1 682 84 84 LEU HB2 H 1.790 0.013 2 683 84 84 LEU HB3 H 1.978 0.001 2 684 84 84 LEU HG H 1.581 0.001 1 685 84 84 LEU HD1 H 0.848 0.006 2 686 84 84 LEU HD2 H 0.938 0.006 2 687 84 84 LEU C C 179.581 0.001 1 688 84 84 LEU CA C 58.061 0.125 1 689 84 84 LEU CB C 41.881 0.077 1 690 84 84 LEU N N 120.795 0.077 1 691 85 85 ILE H H 8.145 0.011 1 692 85 85 ILE HA H 3.750 0.008 1 693 85 85 ILE HB H 1.715 0.018 1 694 85 85 ILE HG12 H 1.716 0.002 2 695 85 85 ILE HG13 H 1.730 0.023 2 696 85 85 ILE HG2 H 1.064 0.016 1 697 85 85 ILE HD1 H 0.724 0.006 1 698 85 85 ILE C C 180.159 0.003 1 699 85 85 ILE CA C 64.959 0.206 1 700 85 85 ILE CB C 38.967 0.121 1 701 85 85 ILE N N 120.224 0.091 1 702 86 86 ARG H H 8.566 0.009 1 703 86 86 ARG HA H 4.018 0.004 1 704 86 86 ARG HB2 H 1.834 0.002 2 705 86 86 ARG HB3 H 1.840 0.004 2 706 86 86 ARG HG2 H 1.626 0.008 2 707 86 86 ARG HG3 H 1.646 0.004 2 708 86 86 ARG HE H 8.308 0.005 1 709 86 86 ARG C C 177.624 0.001 1 710 86 86 ARG CA C 58.892 0.093 1 711 86 86 ARG CB C 30.173 0.054 1 712 86 86 ARG N N 119.705 0.052 1 713 87 87 SER H H 7.758 0.011 1 714 87 87 SER HA H 4.443 0.011 1 715 87 87 SER HB2 H 3.999 0.009 2 716 87 87 SER HB3 H 4.071 0.005 2 717 87 87 SER C C 175.226 . 1 718 87 87 SER CA C 59.231 0.008 1 719 87 87 SER CB C 64.034 0.15 1 720 87 87 SER N N 112.746 0.072 1 721 88 88 GLY H H 7.876 0.007 1 722 88 88 GLY HA2 H 3.921 0.01 2 723 88 88 GLY HA3 H 4.087 0.01 2 724 88 88 GLY C C 174.530 . 1 725 88 88 GLY CA C 45.943 0.215 1 726 88 88 GLY N N 110.002 0.063 1 727 89 89 GLN H H 7.857 0.009 1 728 89 89 GLN HA H 4.384 0.01 1 729 89 89 GLN HB2 H 1.842 0.012 2 730 89 89 GLN HB3 H 2.148 0.005 2 731 89 89 GLN HG2 H 2.283 0.007 2 732 89 89 GLN HG3 H 2.365 0.007 2 733 89 89 GLN HE21 H 6.834 0.001 1 734 89 89 GLN HE22 H 7.521 0.001 1 735 89 89 GLN C C 175.336 0.001 1 736 89 89 GLN CA C 55.345 0.219 1 737 89 89 GLN CB C 30.201 . 1 738 89 89 GLN N N 118.996 0.035 1 739 89 89 GLN NE2 N 112.655 0.016 1 740 90 90 SER H H 8.247 0.008 1 741 90 90 SER HA H 4.403 . 1 742 90 90 SER HB2 H 3.793 0.01 1 743 90 90 SER HB3 H 3.793 0.01 1 744 90 90 SER C C 173.951 0.003 1 745 90 90 SER CA C 58.390 0.046 1 746 90 90 SER CB C 63.605 . 1 747 90 90 SER N N 115.979 0.079 1 748 91 91 VAL H H 8.293 0.011 1 749 91 91 VAL HA H 4.406 0.006 1 750 91 91 VAL HB H 2.061 0.008 1 751 91 91 VAL HG1 H 0.945 0.01 2 752 91 91 VAL HG2 H 0.950 0.014 2 753 91 91 VAL C C 174.452 . 1 754 91 91 VAL CA C 59.541 0.245 1 755 91 91 VAL CB C 32.544 0.097 1 756 91 91 VAL CG1 C 21.058 . 1 757 91 91 VAL CG2 C 21.058 . 1 758 91 91 VAL N N 122.595 0.081 1 759 92 92 PRO HA H 4.443 0.002 1 760 92 92 PRO HD2 H 3.508 . 2 761 92 92 PRO HD3 H 3.883 0.019 2 762 92 92 PRO C C 176.451 . 1 763 92 92 PRO CA C 63.041 . 1 764 92 92 PRO CB C 32.169 . 1 765 93 93 GLU H H 8.524 0.004 1 766 93 93 GLU HA H 4.141 0.005 1 767 93 93 GLU HB2 H 1.876 0.003 2 768 93 93 GLU HB3 H 1.967 0.011 2 769 93 93 GLU HG2 H 2.184 0.006 2 770 93 93 GLU HG3 H 2.255 0.009 2 771 93 93 GLU C C 178.074 . 1 772 93 93 GLU CA C 57.030 0.228 1 773 93 93 GLU CB C 29.946 . 1 774 93 93 GLU N N 120.287 0.109 1 775 94 94 HIS H H 7.895 0.017 1 776 94 94 HIS HA H 4.613 0.003 1 777 94 94 HIS HB2 H 3.053 0.002 2 778 94 94 HIS HB3 H 3.114 0.005 2 779 94 94 HIS HD2 H 6.994 0.001 1 780 94 94 HIS HE1 H 6.408 . 1 781 94 94 HIS C C 174.718 . 1 782 94 94 HIS CA C 55.543 0.012 1 783 94 94 HIS CB C 30.765 0.031 1 784 94 94 HIS N N 117.970 0.12 1 785 95 95 ASP H H 8.492 0.012 1 786 95 95 ASP HA H 4.580 0.009 1 787 95 95 ASP HB2 H 2.581 0.004 2 788 95 95 ASP HB3 H 2.654 0.011 2 789 95 95 ASP C C 176.868 0.001 1 790 95 95 ASP CA C 54.435 0.206 1 791 95 95 ASP CB C 41.546 0.165 1 792 95 95 ASP N N 122.558 0.051 1 793 96 96 VAL H H 8.233 0.011 1 794 96 96 VAL HA H 3.975 0.008 1 795 96 96 VAL HB H 2.058 0.012 1 796 96 96 VAL HG1 H 0.918 0.012 2 797 96 96 VAL HG2 H 0.923 0.011 2 798 96 96 VAL C C 175.532 0.002 1 799 96 96 VAL CA C 63.047 0.048 1 800 96 96 VAL CB C 32.470 0.129 1 801 96 96 VAL N N 122.029 0.073 1 802 97 97 ALA H H 8.436 0.004 1 803 97 97 ALA HA H 4.258 0.002 1 804 97 97 ALA HB H 1.332 0.007 1 805 97 97 ALA C C 177.029 0.003 1 806 97 97 ALA CA C 52.150 0.117 1 807 97 97 ALA CB C 19.107 0.242 1 808 97 97 ALA N N 125.822 0.121 1 809 98 98 ALA H H 7.971 0.011 1 810 98 98 ALA HA H 4.256 0.002 1 811 98 98 ALA HB H 1.338 . 1 812 98 98 ALA C C 176.879 0.001 1 813 98 98 ALA N N 123.010 0.097 1 814 99 99 ALA H H 8.215 0.003 1 815 99 99 ALA HA H 4.535 . 1 816 99 99 ALA HB H 1.332 0.002 1 817 99 99 ALA C C 175.525 . 1 818 99 99 ALA CA C 52.147 0.158 1 819 99 99 ALA N N 124.797 0.068 1 820 100 100 PRO HA H 4.389 0.011 1 821 100 100 PRO HD2 H 3.613 0.004 2 822 100 100 PRO HD3 H 3.741 0.003 2 823 100 100 PRO C C 177.069 . 1 824 100 100 PRO CA C 63.062 . 1 825 100 100 PRO CB C 32.025 . 1 826 101 101 SER H H 8.450 0.005 1 827 101 101 SER HA H 4.420 0.013 1 828 101 101 SER HB2 H 3.828 . 2 829 101 101 SER HB3 H 3.888 . 2 830 101 101 SER C C 174.822 0.07 1 831 101 101 SER CA C 58.299 0.029 1 832 101 101 SER CB C 63.793 0.047 1 833 101 101 SER N N 116.269 0.075 1 834 102 102 SER H H 8.379 0.006 1 835 102 102 SER HA H 4.502 0.005 1 836 102 102 SER HB2 H 3.887 . 2 837 102 102 SER HB3 H 3.893 0.006 2 838 102 102 SER CA C 58.300 . 1 839 102 102 SER CB C 63.839 0.002 1 840 102 102 SER N N 117.801 0.082 1 841 103 103 SER H H 8.305 0.003 1 842 103 103 SER HA H 4.446 0.017 1 843 103 103 SER HB2 H 3.836 0.006 1 844 103 103 SER HB3 H 3.836 0.006 1 845 103 103 SER C C 173.633 . 1 846 103 103 SER CA C 58.164 0.022 1 847 103 103 SER CB C 63.934 0.013 1 848 103 103 SER N N 117.799 0.113 1 849 104 104 ALA H H 8.229 0.007 1 850 104 104 ALA HA H 4.585 0.004 1 851 104 104 ALA HB H 1.331 0.004 1 852 104 104 ALA C C 175.374 . 1 853 104 104 ALA CA C 50.575 0.01 1 854 104 104 ALA CB C 18.200 0.089 1 855 104 104 ALA N N 127.188 0.056 1 856 105 105 PRO HA H 4.377 0.004 1 857 105 105 PRO HD2 H 3.616 0.002 2 858 105 105 PRO HD3 H 3.771 0.001 2 859 105 105 PRO C C 176.871 . 1 860 105 105 PRO CA C 63.120 0.019 1 861 105 105 PRO CB C 31.997 . 1 862 106 106 GLN H H 8.508 0.004 1 863 106 106 GLN HA H 4.308 0.003 1 864 106 106 GLN HB2 H 1.968 0.006 2 865 106 106 GLN HB3 H 2.090 0.007 2 866 106 106 GLN HG2 H 2.372 0.005 2 867 106 106 GLN HG3 H 2.380 . 2 868 106 106 GLN C C 175.926 0.001 1 869 106 106 GLN CA C 55.725 0.031 1 870 106 106 GLN CB C 29.650 0.057 1 871 106 106 GLN N N 120.873 0.068 1 872 107 107 GLU H H 8.471 0.003 1 873 107 107 GLU HA H 4.328 0.007 1 874 107 107 GLU HB2 H 1.913 0.006 2 875 107 107 GLU HB3 H 2.082 0.006 2 876 107 107 GLU HG2 H 2.242 0.006 2 877 107 107 GLU HG3 H 2.250 0.002 2 878 107 107 GLU C C 175.580 0.003 1 879 107 107 GLU CA C 56.593 0.018 1 880 107 107 GLU CB C 30.508 0.18 1 881 107 107 GLU N N 123.034 0.044 1 882 108 108 SER H H 7.998 0.004 1 883 108 108 SER HA H 4.237 0.005 1 884 108 108 SER HB2 H 3.822 0.008 1 885 108 108 SER HB3 H 3.822 0.008 1 886 108 108 SER CA C 60.115 0.155 1 887 108 108 SER CB C 64.846 . 1 888 108 108 SER N N 122.436 0.043 1 stop_ save_