data_25956 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of oxidised RsrA and without zinc ion ; _BMRB_accession_number 25956 _BMRB_flat_file_name bmr25956.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" 581 "13C chemical shifts" 327 "15N chemical shifts" 92 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 25955 'reduced and zinc-bound RsrA' 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 oxidised and zinc-bound RsrA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ANTI-SIGMA FACTOR RSRA' $ANTI-SIGMA_FACTOR_RSRA stop_ _System_molecular_weight 11873.3244 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _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 disulfide bound' _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_ #################### # 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_name $ANTI-SIGMA_FACTOR_RSRA 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) . 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/5frh/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 HB2 H 1.951 . 2 2 4 4 MET HB3 H 2.410 . 2 3 4 4 MET HG2 H 2.410 . 1 4 4 4 MET HG3 H 2.410 . 1 5 4 4 MET HE H 1.951 . 1 6 4 4 MET C C 176.046 . 1 7 4 4 MET CA C 55.492 . 1 8 4 4 MET CB C 32.793 . 1 9 5 5 SER H H 8.357 0.012 1 10 5 5 SER HA H 4.424 0.013 1 11 5 5 SER HB2 H 3.789 . 2 12 5 5 SER HB3 H 3.842 0.009 2 13 5 5 SER C C 174.164 . 1 14 5 5 SER CA C 58.347 0.054 1 15 5 5 SER CB C 63.781 0.041 1 16 5 5 SER N N 117.373 0.052 1 17 6 6 ALA H H 8.407 0.008 1 18 6 6 ALA HA H 4.336 0.008 1 19 6 6 ALA HB H 1.397 0.004 1 20 6 6 ALA C C 177.946 . 1 21 6 6 ALA CA C 52.673 0.011 1 22 6 6 ALA CB C 19.179 0.008 1 23 6 6 ALA N N 126.118 0.051 1 24 7 7 GLY H H 8.303 0.006 1 25 7 7 GLY HA2 H 3.930 0.002 2 26 7 7 GLY HA3 H 3.931 0.002 2 27 7 7 GLY C C 173.750 . 1 28 7 7 GLY CA C 45.011 0.003 1 29 7 7 GLY N N 108.066 0.057 1 30 8 8 GLU H H 8.177 0.008 1 31 8 8 GLU HA H 4.574 0.003 1 32 8 8 GLU HB2 H 1.836 0.003 2 33 8 8 GLU HB3 H 2.009 0.004 2 34 8 8 GLU HG2 H 2.253 0.004 1 35 8 8 GLU HG3 H 2.253 0.004 1 36 8 8 GLU C C 174.771 . 1 37 8 8 GLU CA C 54.350 0.198 1 38 8 8 GLU CB C 29.740 0.181 1 39 8 8 GLU N N 121.600 0.039 1 40 9 9 PRO HA H 4.384 0.006 1 41 9 9 PRO HB2 H 2.001 0.018 2 42 9 9 PRO HB3 H 2.257 0.012 2 43 9 9 PRO HG2 H 1.873 0.003 1 44 9 9 PRO HG3 H 1.873 0.003 1 45 9 9 PRO HD2 H 3.669 0.019 2 46 9 9 PRO HD3 H 3.778 0.008 2 47 9 9 PRO C C 176.659 . 1 48 9 9 PRO CA C 63.478 0.059 1 49 9 9 PRO CB C 32.232 0.281 1 50 9 9 PRO CG C 27.175 0.056 1 51 9 9 PRO CD C 50.540 0.061 1 52 10 10 HIS H H 8.403 0.007 1 53 10 10 HIS HA H 4.650 0.012 1 54 10 10 HIS HB2 H 3.134 0.003 1 55 10 10 HIS HB3 H 3.134 0.003 1 56 10 10 HIS C C 175.063 . 1 57 10 10 HIS CA C 56.043 0.162 1 58 10 10 HIS CB C 30.491 . 1 59 10 10 HIS N N 119.126 0.035 1 60 11 11 GLU H H 8.391 0.01 1 61 11 11 GLU HA H 4.315 0.004 1 62 11 11 GLU HB2 H 1.920 . 2 63 11 11 GLU HB3 H 2.026 0.005 2 64 11 11 GLU HG2 H 2.203 0.005 2 65 11 11 GLU HG3 H 2.353 0.004 2 66 11 11 GLU C C 176.559 . 1 67 11 11 GLU CA C 56.747 0.006 1 68 11 11 GLU CB C 30.372 0.012 1 69 11 11 GLU N N 122.757 0.059 1 70 12 12 THR H H 8.352 0.004 1 71 12 12 THR HA H 4.290 0.004 1 72 12 12 THR HB H 4.134 0.004 1 73 12 12 THR HG1 H 4.767 0.016 1 74 12 12 THR HG2 H 1.202 0.003 1 75 12 12 THR C C 174.130 . 1 76 12 12 THR CA C 62.344 0.224 1 77 12 12 THR CB C 69.722 0.256 1 78 12 12 THR CG2 C 22.399 . 1 79 12 12 THR N N 116.633 0.045 1 80 13 13 ASP H H 8.593 0.005 1 81 13 13 ASP HA H 4.696 0.006 1 82 13 13 ASP HB2 H 2.767 0.008 2 83 13 13 ASP HB3 H 2.862 0.006 2 84 13 13 ASP C C 177.399 . 1 85 13 13 ASP CA C 54.346 0.013 1 86 13 13 ASP CB C 41.299 0.045 1 87 13 13 ASP N N 124.189 0.052 1 88 14 14 CYS HA H 4.892 0.007 1 89 14 14 CYS HB2 H 3.179 0.006 2 90 14 14 CYS HB3 H 3.204 0.013 2 91 14 14 CYS CA C 55.590 0.016 1 92 14 14 CYS CB C 37.462 0.068 1 93 15 15 SER H H 8.514 0.005 1 94 15 15 SER HA H 4.337 0.03 1 95 15 15 SER HB2 H 3.950 . 1 96 15 15 SER HB3 H 3.950 . 1 97 15 15 SER C C 175.923 . 1 98 15 15 SER CA C 62.674 0.14 1 99 15 15 SER CB C 63.381 . 1 100 15 15 SER N N 117.534 0.029 1 101 16 16 GLU H H 7.951 0.017 1 102 16 16 GLU HA H 4.075 0.005 1 103 16 16 GLU HB2 H 2.015 0.004 1 104 16 16 GLU HB3 H 2.027 . 1 105 16 16 GLU HG2 H 2.268 0.006 1 106 16 16 GLU HG3 H 2.268 0.004 1 107 16 16 GLU C C 178.722 . 1 108 16 16 GLU CA C 59.481 0.006 1 109 16 16 GLU CB C 29.455 0.018 1 110 16 16 GLU N N 121.618 0.056 1 111 17 17 ILE H H 7.759 0.013 1 112 17 17 ILE HA H 3.861 0.009 1 113 17 17 ILE HB H 2.030 0.006 1 114 17 17 ILE HG12 H 1.267 0.002 2 115 17 17 ILE HG13 H 1.632 0.004 2 116 17 17 ILE HG2 H 0.986 0.011 1 117 17 17 ILE HD1 H 0.868 0.005 1 118 17 17 ILE C C 178.332 . 1 119 17 17 ILE CA C 63.936 0.003 1 120 17 17 ILE CB C 37.595 . 1 121 17 17 ILE N N 119.671 0.035 1 122 18 18 LEU H H 8.176 0.015 1 123 18 18 LEU HA H 4.053 0.008 1 124 18 18 LEU HB2 H 1.879 0.005 1 125 18 18 LEU HB3 H 1.879 0.005 1 126 18 18 LEU HG H 1.291 0.005 1 127 18 18 LEU HD1 H 0.622 0.005 1 128 18 18 LEU HD2 H 0.622 0.005 1 129 18 18 LEU C C 179.294 . 1 130 18 18 LEU CA C 58.024 . 1 131 18 18 LEU CB C 40.286 . 1 132 18 18 LEU N N 119.303 0.082 1 133 19 19 ASP H H 8.116 0.014 1 134 19 19 ASP HA H 4.463 0.005 1 135 19 19 ASP HB2 H 2.680 0.006 2 136 19 19 ASP HB3 H 2.837 0.005 2 137 19 19 ASP C C 178.974 . 1 138 19 19 ASP CA C 57.690 . 1 139 19 19 ASP CB C 40.290 . 1 140 19 19 ASP N N 121.167 0.111 1 141 20 20 HIS H H 8.218 0.01 1 142 20 20 HIS HA H 4.643 0.004 1 143 20 20 HIS HB2 H 3.256 0.004 2 144 20 20 HIS HB3 H 3.446 0.004 2 145 20 20 HIS HD2 H 7.123 0.001 1 146 20 20 HIS HE1 H 8.226 0.002 1 147 20 20 HIS C C 178.292 . 1 148 20 20 HIS CA C 58.109 0.001 1 149 20 20 HIS CB C 29.380 . 1 150 20 20 HIS N N 119.098 0.054 1 151 21 21 LEU H H 8.495 0.016 1 152 21 21 LEU HA H 4.057 0.005 1 153 21 21 LEU HB2 H 1.615 0.003 2 154 21 21 LEU HB3 H 1.618 0.001 2 155 21 21 LEU HG H 1.540 0.012 1 156 21 21 LEU HD1 H 0.726 0.008 2 157 21 21 LEU HD2 H 0.821 0.028 2 158 21 21 LEU C C 177.281 . 1 159 21 21 LEU CA C 57.986 0.027 1 160 21 21 LEU CB C 41.307 . 1 161 21 21 LEU N N 121.136 0.043 1 162 22 22 TYR H H 8.501 0.006 1 163 22 22 TYR HA H 3.627 0.006 1 164 22 22 TYR HB2 H 3.007 0.007 2 165 22 22 TYR HB3 H 3.323 0.004 2 166 22 22 TYR HD1 H 6.957 0.004 1 167 22 22 TYR HD2 H 6.957 0.004 1 168 22 22 TYR HE1 H 6.788 0.009 1 169 22 22 TYR HE2 H 6.788 0.009 1 170 22 22 TYR C C 177.020 . 1 171 22 22 TYR CA C 63.204 . 1 172 22 22 TYR CB C 38.822 0.097 1 173 22 22 TYR N N 119.994 0.058 1 174 23 23 GLU H H 8.070 0.008 1 175 23 23 GLU HA H 4.076 0.005 1 176 23 23 GLU HB2 H 2.176 0.005 2 177 23 23 GLU HB3 H 2.252 0.006 2 178 23 23 GLU HG2 H 2.403 0.005 2 179 23 23 GLU HG3 H 2.502 0.004 2 180 23 23 GLU C C 178.233 . 1 181 23 23 GLU CA C 59.387 0.014 1 182 23 23 GLU CB C 29.705 0.031 1 183 23 23 GLU N N 117.126 0.047 1 184 24 24 PHE H H 8.008 0.01 1 185 24 24 PHE HA H 4.226 0.006 1 186 24 24 PHE HB2 H 3.040 0.005 2 187 24 24 PHE HB3 H 3.120 0.027 2 188 24 24 PHE HD1 H 6.964 0.007 1 189 24 24 PHE HD2 H 6.964 0.007 1 190 24 24 PHE HE1 H 7.133 0.007 1 191 24 24 PHE HE2 H 7.133 0.007 1 192 24 24 PHE HZ H 7.043 0.024 1 193 24 24 PHE C C 177.317 . 1 194 24 24 PHE CA C 60.585 0.104 1 195 24 24 PHE CB C 39.356 . 1 196 24 24 PHE N N 119.263 0.058 1 197 25 25 LEU H H 8.107 0.01 1 198 25 25 LEU HA H 3.766 0.009 1 199 25 25 LEU HB2 H 1.977 0.001 1 200 25 25 LEU HB3 H 1.977 0.001 1 201 25 25 LEU HG H 1.728 0.01 1 202 25 25 LEU HD1 H 0.717 0.008 1 203 25 25 LEU HD2 H 0.758 0.007 1 204 25 25 LEU C C 179.297 . 1 205 25 25 LEU CA C 56.712 0.081 1 206 25 25 LEU CB C 41.676 . 1 207 25 25 LEU N N 117.129 0.081 1 208 26 26 ASP H H 8.659 0.007 1 209 26 26 ASP HA H 4.165 0.008 1 210 26 26 ASP HB2 H 2.401 0.005 2 211 26 26 ASP HB3 H 2.548 0.003 2 212 26 26 ASP C C 176.850 . 1 213 26 26 ASP CA C 56.582 . 1 214 26 26 ASP CB C 42.592 0.035 1 215 26 26 ASP N N 121.144 0.158 1 216 27 27 LYS H H 7.529 0.005 1 217 27 27 LYS HA H 4.232 0.006 1 218 27 27 LYS HB2 H 1.708 0.003 2 219 27 27 LYS HB3 H 1.890 0.002 2 220 27 27 LYS HG2 H 1.438 . 2 221 27 27 LYS HG3 H 1.445 0.004 2 222 27 27 LYS HD2 H 1.560 0.005 1 223 27 27 LYS HD3 H 1.560 0.005 1 224 27 27 LYS HE2 H 2.995 0.005 1 225 27 27 LYS HE3 H 2.995 0.005 1 226 27 27 LYS C C 175.840 . 1 227 27 27 LYS CA C 55.941 0.08 1 228 27 27 LYS CB C 32.946 0.034 1 229 27 27 LYS N N 114.785 0.053 1 230 28 28 GLU H H 7.873 0.008 1 231 28 28 GLU HA H 3.852 0.005 1 232 28 28 GLU HB2 H 1.958 0.003 1 233 28 28 GLU HB3 H 1.958 0.003 1 234 28 28 GLU HG2 H 2.100 0.001 1 235 28 28 GLU HG3 H 2.100 0.001 1 236 28 28 GLU C C 175.811 . 1 237 28 28 GLU CA C 57.303 0.001 1 238 28 28 GLU CB C 28.262 . 1 239 28 28 GLU N N 117.338 0.068 1 240 29 29 MET H H 8.083 0.009 1 241 29 29 MET HA H 4.226 0.001 1 242 29 29 MET N N 117.311 0.088 1 243 30 30 PRO HA H 4.392 0.013 1 244 30 30 PRO HB2 H 2.014 0.008 2 245 30 30 PRO HB3 H 2.283 0.006 2 246 30 30 PRO HG2 H 1.896 0.002 2 247 30 30 PRO HG3 H 2.014 0.008 2 248 30 30 PRO HD2 H 3.622 0.017 2 249 30 30 PRO HD3 H 3.793 0.002 2 250 30 30 PRO CA C 55.860 . 1 251 30 30 PRO CB C 29.501 . 1 252 31 31 ASP H H 8.448 0.024 1 253 31 31 ASP HA H 4.533 0.005 1 254 31 31 ASP HB2 H 2.703 0.003 2 255 31 31 ASP HB3 H 2.732 0.02 2 256 31 31 ASP C C 176.648 . 1 257 31 31 ASP CA C 56.011 . 1 258 31 31 ASP CB C 40.774 . 1 259 31 31 ASP N N 120.684 0.063 1 260 32 32 SER H H 8.306 0.014 1 261 32 32 SER HA H 4.315 0.003 1 262 32 32 SER HB2 H 3.908 0.037 2 263 32 32 SER HB3 H 3.957 0.034 2 264 32 32 SER HG H 4.783 . 1 265 32 32 SER C C 175.225 . 1 266 32 32 SER CA C 59.849 0.024 1 267 32 32 SER CB C 63.333 0.011 1 268 32 32 SER N N 113.889 0.058 1 269 33 33 ASP H H 7.990 0.011 1 270 33 33 ASP HA H 4.711 . 1 271 33 33 ASP HB2 H 2.744 0.009 2 272 33 33 ASP HB3 H 2.851 0.012 2 273 33 33 ASP C C 176.673 . 1 274 33 33 ASP CA C 54.898 . 1 275 33 33 ASP CB C 41.804 . 1 276 33 33 ASP N N 121.365 0.052 1 277 34 34 ALA H H 8.174 0.013 1 278 34 34 ALA HA H 4.164 0.005 1 279 34 34 ALA HB H 1.569 0.008 1 280 34 34 ALA C C 178.982 . 1 281 34 34 ALA CA C 54.897 0.147 1 282 34 34 ALA CB C 18.836 0.005 1 283 34 34 ALA N N 124.060 0.035 1 284 35 35 VAL H H 7.904 0.003 1 285 35 35 VAL HA H 3.923 0.004 1 286 35 35 VAL HB H 2.104 0.004 1 287 35 35 VAL HG1 H 0.900 0.005 2 288 35 35 VAL HG2 H 1.006 0.003 2 289 35 35 VAL C C 177.324 . 1 290 35 35 VAL CA C 64.138 0.24 1 291 35 35 VAL CB C 32.015 0.217 1 292 35 35 VAL N N 117.203 0.057 1 293 36 36 LYS H H 7.812 0.005 1 294 36 36 LYS HA H 4.131 0.003 1 295 36 36 LYS HB2 H 1.744 0.007 2 296 36 36 LYS HB3 H 1.745 0.007 2 297 36 36 LYS HG2 H 1.284 0.004 2 298 36 36 LYS HG3 H 1.388 0.01 2 299 36 36 LYS HD2 H 1.625 0.003 2 300 36 36 LYS HD3 H 1.628 0.006 2 301 36 36 LYS HE2 H 2.913 0.008 2 302 36 36 LYS HE3 H 2.914 0.007 2 303 36 36 LYS C C 177.849 . 1 304 36 36 LYS CA C 57.798 0.232 1 305 36 36 LYS CB C 32.552 0.21 1 306 36 36 LYS CG C 25.489 0.121 1 307 36 36 LYS CD C 29.635 . 1 308 36 36 LYS N N 121.352 0.071 1 309 37 37 PHE H H 8.007 0.01 1 310 37 37 PHE HA H 4.165 0.004 1 311 37 37 PHE HB2 H 2.783 0.029 2 312 37 37 PHE HB3 H 2.837 0.014 2 313 37 37 PHE HD1 H 6.902 0.015 1 314 37 37 PHE HD2 H 6.902 0.015 1 315 37 37 PHE HE1 H 7.006 0.003 1 316 37 37 PHE HE2 H 7.006 0.003 1 317 37 37 PHE HZ H 7.006 0.003 1 318 37 37 PHE C C 176.599 . 1 319 37 37 PHE CA C 59.705 . 1 320 37 37 PHE CB C 41.296 . 1 321 37 37 PHE N N 119.267 0.038 1 322 38 38 GLU H H 8.255 0.018 1 323 38 38 GLU HA H 3.868 0.003 1 324 38 38 GLU HB2 H 1.995 0.004 2 325 38 38 GLU HB3 H 1.996 0.004 2 326 38 38 GLU HG2 H 2.112 0.006 2 327 38 38 GLU HG3 H 2.235 0.003 2 328 38 38 GLU C C 175.790 . 1 329 38 38 GLU CA C 58.915 0.126 1 330 38 38 GLU CB C 29.532 . 1 331 38 38 GLU N N 120.097 0.05 1 332 39 39 HIS HA H 4.428 0.004 1 333 39 39 HIS HB2 H 2.969 0.001 1 334 39 39 HIS HB3 H 2.969 0.001 1 335 39 39 HIS HD2 H 6.733 0.002 1 336 39 39 HIS HE1 H 7.837 . 1 337 40 40 HIS HA H 4.430 0.002 1 338 40 40 HIS HB2 H 2.762 0.002 2 339 40 40 HIS HB3 H 2.870 0.003 2 340 40 40 HIS HD2 H 6.598 0.003 1 341 40 40 HIS HE1 H 7.793 0.009 1 342 41 41 PHE H H 8.515 0.005 1 343 41 41 PHE HA H 4.269 0.018 1 344 41 41 PHE HB2 H 2.844 0.009 2 345 41 41 PHE HB3 H 3.089 0.004 2 346 41 41 PHE HD1 H 7.071 0.004 1 347 41 41 PHE HD2 H 7.071 0.004 1 348 41 41 PHE HE1 H 7.128 0.011 1 349 41 41 PHE HE2 H 7.128 0.011 1 350 41 41 PHE HZ H 7.126 0.01 1 351 41 41 PHE C C 176.581 . 1 352 41 41 PHE CA C 59.903 . 1 353 41 41 PHE CB C 38.833 0.03 1 354 41 41 PHE N N 120.114 0.021 1 355 42 42 GLU H H 8.343 0.018 1 356 42 42 GLU HA H 4.012 0.005 1 357 42 42 GLU HB2 H 2.060 0.003 2 358 42 42 GLU HB3 H 2.061 0.003 2 359 42 42 GLU HG2 H 2.322 0.005 1 360 42 42 GLU HG3 H 2.322 0.005 1 361 42 42 GLU C C 178.258 . 1 362 42 42 GLU CA C 58.900 0.032 1 363 42 42 GLU CB C 29.470 . 1 364 42 42 GLU N N 120.055 0.075 1 365 43 43 GLU H H 8.013 0.006 1 366 43 43 GLU HA H 4.207 0.011 1 367 43 43 GLU HB2 H 1.996 0.008 2 368 43 43 GLU HB3 H 2.069 0.005 2 369 43 43 GLU HG2 H 2.248 0.007 2 370 43 43 GLU HG3 H 2.251 0.007 2 371 43 43 GLU C C 177.299 . 1 372 43 43 GLU CA C 57.420 0.156 1 373 43 43 GLU CB C 29.989 0.02 1 374 43 43 GLU CG C 36.123 0.019 1 375 43 43 GLU N N 118.255 0.078 1 376 44 44 SER H H 7.909 0.013 1 377 44 44 SER HA H 4.490 0.009 1 378 44 44 SER HB2 H 3.817 0.018 2 379 44 44 SER HB3 H 3.850 0.034 2 380 44 44 SER C C 174.707 . 1 381 44 44 SER CA C 58.924 0.012 1 382 44 44 SER CB C 63.741 . 1 383 44 44 SER N N 113.187 0.144 1 384 45 45 SER H H 8.100 0.016 1 385 45 45 SER HA H 4.288 0.002 1 386 45 45 SER HB2 H 3.805 0.007 2 387 45 45 SER HB3 H 3.928 . 2 388 45 45 SER C C 175.373 . 1 389 45 45 SER CA C 61.753 0.343 1 390 45 45 SER CB C 63.864 . 1 391 45 45 SER N N 118.617 0.049 1 392 46 46 PRO HA H 4.405 0.003 1 393 46 46 PRO HB2 H 2.105 0.006 2 394 46 46 PRO HB3 H 2.370 0.003 2 395 46 46 PRO HG2 H 1.908 0.005 1 396 46 46 PRO HG3 H 1.908 0.005 1 397 46 46 PRO HD2 H 4.137 . 1 398 46 46 PRO HD3 H 4.137 . 1 399 46 46 PRO C C 179.727 . 1 400 46 46 PRO CA C 65.803 0.242 1 401 46 46 PRO CB C 31.400 . 1 402 47 47 CYS H H 8.124 0.014 1 403 47 47 CYS HA H 4.479 0.005 1 404 47 47 CYS HB2 H 2.757 0.006 2 405 47 47 CYS HB3 H 3.167 0.005 2 406 47 47 CYS C C 175.467 . 1 407 47 47 CYS CA C 58.450 0.087 1 408 47 47 CYS CB C 38.478 0.235 1 409 47 47 CYS N N 115.266 0.049 1 410 48 48 LEU H H 7.940 0.024 1 411 48 48 LEU HA H 4.184 0.006 1 412 48 48 LEU HB2 H 1.806 0.003 2 413 48 48 LEU HB3 H 2.033 0.004 2 414 48 48 LEU HG H 1.066 0.007 1 415 48 48 LEU HD1 H 0.739 0.002 2 416 48 48 LEU HD2 H 0.869 0.005 2 417 48 48 LEU C C 179.991 . 1 418 48 48 LEU CA C 57.484 0.191 1 419 48 48 LEU CB C 41.334 0.212 1 420 48 48 LEU N N 116.387 0.088 1 421 49 49 GLU H H 8.830 0.005 1 422 49 49 GLU HA H 4.309 0.005 1 423 49 49 GLU HB2 H 2.078 0.02 2 424 49 49 GLU HB3 H 2.103 0.022 2 425 49 49 GLU HG2 H 2.362 0.005 2 426 49 49 GLU HG3 H 2.366 0.008 2 427 49 49 GLU C C 179.915 . 1 428 49 49 GLU CA C 59.043 0.052 1 429 49 49 GLU CB C 29.474 . 1 430 49 49 GLU CG C 36.482 . 1 431 49 49 GLU N N 121.326 0.096 1 432 50 50 LYS H H 7.707 0.009 1 433 50 50 LYS HA H 3.954 0.005 1 434 50 50 LYS HB2 H 1.769 0.003 1 435 50 50 LYS HB3 H 1.769 0.003 1 436 50 50 LYS HD2 H 1.629 0.006 2 437 50 50 LYS HD3 H 1.630 0.004 2 438 50 50 LYS HE2 H 2.942 0.005 2 439 50 50 LYS HE3 H 2.947 . 2 440 50 50 LYS C C 176.837 . 1 441 50 50 LYS CA C 58.780 0.194 1 442 50 50 LYS CB C 32.143 0.305 1 443 50 50 LYS N N 119.687 0.066 1 444 51 51 TYR H H 6.914 0.015 1 445 51 51 TYR HA H 4.764 0.003 1 446 51 51 TYR HB2 H 2.398 0.006 2 447 51 51 TYR HB3 H 3.470 0.004 2 448 51 51 TYR HD1 H 7.275 0.01 1 449 51 51 TYR HD2 H 7.275 0.01 1 450 51 51 TYR HE1 H 6.768 0.002 1 451 51 51 TYR HE2 H 6.768 0.002 1 452 51 51 TYR C C 175.511 . 1 453 51 51 TYR CA C 57.489 0.007 1 454 51 51 TYR CB C 40.155 0.144 1 455 51 51 TYR N N 113.315 0.065 1 456 52 52 GLY H H 7.939 0.005 1 457 52 52 GLY HA2 H 3.972 0.013 2 458 52 52 GLY HA3 H 4.251 0.006 2 459 52 52 GLY C C 176.366 . 1 460 52 52 GLY CA C 47.268 0.137 1 461 52 52 GLY N N 109.045 0.039 1 462 53 53 LEU H H 8.131 0.011 1 463 53 53 LEU HA H 4.534 0.015 1 464 53 53 LEU HB2 H 1.691 0.01 2 465 53 53 LEU HB3 H 1.693 0.009 2 466 53 53 LEU HG H 1.696 0.007 1 467 53 53 LEU HD1 H 0.763 0.008 2 468 53 53 LEU HD2 H 0.874 0.005 2 469 53 53 LEU C C 176.502 . 1 470 53 53 LEU CA C 54.520 0.038 1 471 53 53 LEU CB C 46.104 0.037 1 472 53 53 LEU N N 116.564 0.036 1 473 54 54 GLU H H 8.483 0.027 1 474 54 54 GLU HA H 3.769 0.007 1 475 54 54 GLU HB2 H 1.849 0.005 2 476 54 54 GLU HB3 H 1.852 0.004 2 477 54 54 GLU HG2 H 2.109 0.007 2 478 54 54 GLU HG3 H 2.113 0.007 2 479 54 54 GLU C C 177.288 . 1 480 54 54 GLU CA C 61.159 0.162 1 481 54 54 GLU CB C 29.141 0.013 1 482 54 54 GLU CG C 35.802 . 1 483 54 54 GLU N N 122.021 0.05 1 484 55 55 GLN H H 8.329 0.021 1 485 55 55 GLN HA H 3.992 0.005 1 486 55 55 GLN HB2 H 2.052 0.005 1 487 55 55 GLN HB3 H 2.052 0.005 1 488 55 55 GLN HG2 H 2.441 0.023 2 489 55 55 GLN HG3 H 2.442 0.025 2 490 55 55 GLN C C 178.762 . 1 491 55 55 GLN CA C 58.907 0.007 1 492 55 55 GLN CB C 27.786 0.013 1 493 55 55 GLN CG C 33.921 . 1 494 55 55 GLN N N 117.553 0.057 1 495 56 56 ALA H H 8.385 0.015 1 496 56 56 ALA HA H 3.996 0.014 1 497 56 56 ALA HB H 1.328 0.007 1 498 56 56 ALA C C 179.162 . 1 499 56 56 ALA CA C 54.870 0.133 1 500 56 56 ALA CB C 19.002 0.017 1 501 56 56 ALA N N 122.088 0.045 1 502 57 57 VAL H H 8.095 0.016 1 503 57 57 VAL HA H 3.512 0.009 1 504 57 57 VAL HB H 2.117 0.007 1 505 57 57 VAL HG1 H 0.847 0.015 2 506 57 57 VAL HG2 H 1.074 0.006 2 507 57 57 VAL C C 177.309 . 1 508 57 57 VAL CA C 66.889 0.248 1 509 57 57 VAL CB C 31.183 0.032 1 510 57 57 VAL N N 115.013 0.081 1 511 58 58 LYS H H 7.899 0.006 1 512 58 58 LYS HA H 3.627 0.02 1 513 58 58 LYS HB2 H 1.814 0.015 2 514 58 58 LYS HB3 H 1.846 0.029 2 515 58 58 LYS HG2 H 1.233 0.008 2 516 58 58 LYS HG3 H 1.344 0.011 2 517 58 58 LYS HD2 H 1.575 0.003 2 518 58 58 LYS HD3 H 1.576 0.003 2 519 58 58 LYS HE2 H 2.818 0.004 1 520 58 58 LYS HE3 H 2.818 0.004 1 521 58 58 LYS C C 178.517 . 1 522 58 58 LYS CA C 60.270 0.01 1 523 58 58 LYS CB C 32.026 0.048 1 524 58 58 LYS N N 119.212 0.081 1 525 59 59 LYS H H 7.409 0.006 1 526 59 59 LYS HA H 4.001 0.01 1 527 59 59 LYS HB2 H 1.784 0.008 2 528 59 59 LYS HB3 H 1.927 0.005 2 529 59 59 LYS HG2 H 1.400 0.001 2 530 59 59 LYS HG3 H 1.406 0.006 2 531 59 59 LYS HD2 H 1.608 0.001 2 532 59 59 LYS HD3 H 1.609 0.002 2 533 59 59 LYS HE2 H 2.924 0.01 1 534 59 59 LYS C C 178.236 . 1 535 59 59 LYS CA C 58.755 0.26 1 536 59 59 LYS CB C 32.582 . 1 537 59 59 LYS N N 116.129 0.023 1 538 60 60 LEU H H 7.727 0.01 1 539 60 60 LEU HA H 4.127 0.007 1 540 60 60 LEU HB2 H 1.855 0.009 2 541 60 60 LEU HB3 H 1.978 0.003 2 542 60 60 LEU HG H 1.510 0.006 1 543 60 60 LEU HD1 H 0.809 0.008 2 544 60 60 LEU HD2 H 0.827 0.003 2 545 60 60 LEU C C 178.597 . 1 546 60 60 LEU CA C 57.356 0.152 1 547 60 60 LEU CB C 42.624 0.025 1 548 60 60 LEU N N 117.757 0.069 1 549 61 61 VAL H H 7.990 0.009 1 550 61 61 VAL HA H 3.981 0.019 1 551 61 61 VAL HB H 2.101 0.014 1 552 61 61 VAL HG1 H 0.796 0.01 2 553 61 61 VAL HG2 H 0.814 0.015 2 554 61 61 VAL C C 176.437 . 1 555 61 61 VAL CA C 63.611 0.304 1 556 61 61 VAL CB C 31.953 0.015 1 557 61 61 VAL N N 114.724 0.065 1 558 62 62 LYS H H 7.705 0.007 1 559 62 62 LYS HA H 4.286 0.014 1 560 62 62 LYS HB2 H 1.635 0.007 2 561 62 62 LYS HB3 H 1.821 0.007 2 562 62 62 LYS HG2 H 1.397 0.011 2 563 62 62 LYS HG3 H 1.398 0.011 2 564 62 62 LYS HD2 H 1.435 0.015 2 565 62 62 LYS HD3 H 1.445 0.018 2 566 62 62 LYS HE2 H 1.831 0.001 2 567 62 62 LYS HE3 H 2.925 0.009 2 568 62 62 LYS HZ H 7.998 . 1 569 62 62 LYS C C 176.664 . 1 570 62 62 LYS CA C 56.385 0.105 1 571 62 62 LYS CB C 31.945 0.024 1 572 62 62 LYS CG C 24.609 . 1 573 62 62 LYS CE C 42.174 0.15 1 574 62 62 LYS N N 120.236 0.082 1 575 63 63 ARG H H 8.019 0.011 1 576 63 63 ARG HA H 4.257 0.006 1 577 63 63 ARG HB2 H 1.824 0.004 2 578 63 63 ARG HB3 H 1.888 0.005 2 579 63 63 ARG HG2 H 1.649 0.005 1 580 63 63 ARG HG3 H 1.649 0.005 1 581 63 63 ARG HD2 H 3.201 0.004 1 582 63 63 ARG HD3 H 3.201 0.004 1 583 63 63 ARG C C 176.655 . 1 584 63 63 ARG CA C 56.720 0.011 1 585 63 63 ARG CB C 29.995 0.012 1 586 63 63 ARG CG C 27.774 0.115 1 587 63 63 ARG CD C 43.448 0.046 1 588 63 63 ARG N N 121.112 0.072 1 589 64 64 ALA H H 8.274 0.013 1 590 64 64 ALA HA H 4.336 0.007 1 591 64 64 ALA HB H 1.404 0.002 1 592 64 64 ALA C C 177.405 . 1 593 64 64 ALA CA C 52.375 0.21 1 594 64 64 ALA CB C 19.350 0.021 1 595 64 64 ALA N N 124.581 0.052 1 596 65 65 ALA H H 8.220 0.02 1 597 65 65 ALA HA H 4.324 0.02 1 598 65 65 ALA HB H 1.404 0.004 1 599 65 65 ALA C C 178.338 . 1 600 65 65 ALA CA C 52.641 0.139 1 601 65 65 ALA CB C 18.918 0.037 1 602 65 65 ALA N N 122.568 0.09 1 603 66 66 GLY H H 8.401 0.01 1 604 66 66 GLY HA2 H 3.923 0.006 2 605 66 66 GLY HA3 H 4.037 0.003 2 606 66 66 GLY C C 174.403 . 1 607 66 66 GLY CA C 45.505 0.162 1 608 66 66 GLY N N 108.634 0.081 1 609 67 67 GLN H H 8.124 0.009 1 610 67 67 GLN HA H 4.350 0.004 1 611 67 67 GLN HB2 H 1.986 0.005 2 612 67 67 GLN HB3 H 2.138 0.003 2 613 67 67 GLN HG2 H 2.333 0.004 2 614 67 67 GLN HG3 H 2.335 0.003 2 615 67 67 GLN C C 175.646 . 1 616 67 67 GLN CA C 55.779 0.116 1 617 67 67 GLN CB C 29.608 0.214 1 618 67 67 GLN CG C 34.275 0.057 1 619 67 67 GLN N N 119.555 0.056 1 620 68 68 ASP H H 8.341 0.008 1 621 68 68 ASP HA H 4.592 0.007 1 622 68 68 ASP HB2 H 2.597 0.01 2 623 68 68 ASP HB3 H 2.690 0.002 2 624 68 68 ASP C C 175.644 . 1 625 68 68 ASP CA C 54.438 0.003 1 626 68 68 ASP CB C 41.430 0.118 1 627 68 68 ASP N N 120.690 0.058 1 628 69 69 ASP H H 8.286 0.005 1 629 69 69 ASP HA H 4.597 0.004 1 630 69 69 ASP HB2 H 2.609 0.004 2 631 69 69 ASP HB3 H 2.686 0.004 2 632 69 69 ASP C C 175.860 . 1 633 69 69 ASP CA C 54.032 . 1 634 69 69 ASP CB C 41.243 . 1 635 69 69 ASP N N 120.073 0.056 1 636 70 70 VAL H H 8.199 0.01 1 637 70 70 VAL HA H 4.353 0.003 1 638 70 70 VAL HB H 2.073 0.01 1 639 70 70 VAL HG1 H 0.942 0.009 2 640 70 70 VAL HG2 H 0.945 0.007 2 641 70 70 VAL C C 174.418 . 1 642 70 70 VAL CA C 59.830 0.227 1 643 70 70 VAL CB C 32.647 0.007 1 644 70 70 VAL N N 121.544 0.057 1 645 71 71 PRO HA H 4.429 0.004 1 646 71 71 PRO HB2 H 2.386 0.003 1 647 71 71 PRO HB3 H 2.386 0.003 1 648 71 71 PRO HG2 H 2.014 . 2 649 71 71 PRO HG3 H 2.109 0.003 2 650 71 71 PRO HD2 H 3.610 0.004 2 651 71 71 PRO HD3 H 3.965 0.003 2 652 71 71 PRO C C 178.331 . 1 653 71 71 PRO CA C 63.346 0.16 1 654 71 71 PRO CB C 32.438 0.262 1 655 71 71 PRO CD C 50.916 0.178 1 656 72 72 GLY H H 8.774 0.007 1 657 72 72 GLY HA2 H 3.894 0.041 2 658 72 72 GLY HA3 H 3.964 0.004 2 659 72 72 GLY C C 174.793 . 1 660 72 72 GLY CA C 46.661 . 1 661 72 72 GLY N N 110.310 0.049 1 662 73 73 ASP H H 8.298 0.013 1 663 73 73 ASP HA H 4.659 0.005 1 664 73 73 ASP HB2 H 2.657 0.015 2 665 73 73 ASP HB3 H 2.831 0.012 2 666 73 73 ASP C C 177.021 . 1 667 73 73 ASP CA C 53.851 0.31 1 668 73 73 ASP CB C 40.549 0.154 1 669 73 73 ASP N N 118.989 0.04 1 670 74 74 LEU H H 7.600 0.011 1 671 74 74 LEU HA H 4.023 0.005 1 672 74 74 LEU HB2 H 1.609 0.009 2 673 74 74 LEU HB3 H 1.743 0.007 2 674 74 74 LEU HG H 1.568 0.016 1 675 74 74 LEU HD1 H 0.945 0.004 1 676 74 74 LEU HD2 H 0.945 0.004 1 677 74 74 LEU C C 178.097 . 1 678 74 74 LEU CA C 58.290 0.002 1 679 74 74 LEU CB C 41.989 0.045 1 680 74 74 LEU N N 121.757 0.067 1 681 75 75 ARG H H 8.666 0.028 1 682 75 75 ARG HA H 3.670 0.005 1 683 75 75 ARG HB2 H 1.743 0.006 2 684 75 75 ARG HB3 H 1.877 0.005 2 685 75 75 ARG HG2 H 1.403 0.004 1 686 75 75 ARG HG3 H 1.403 0.005 1 687 75 75 ARG HD2 H 3.138 0.003 2 688 75 75 ARG HD3 H 3.279 0.003 2 689 75 75 ARG C C 177.418 . 1 690 75 75 ARG CA C 60.361 0.213 1 691 75 75 ARG CB C 29.510 0.034 1 692 75 75 ARG CG C 28.964 . 1 693 75 75 ARG N N 119.091 0.093 1 694 76 76 ALA H H 8.012 0.012 1 695 76 76 ALA HA H 4.067 0.005 1 696 76 76 ALA HB H 1.459 0.006 1 697 76 76 ALA C C 181.513 . 1 698 76 76 ALA CA C 55.045 0.1 1 699 76 76 ALA CB C 18.005 0.002 1 700 76 76 ALA N N 120.095 0.103 1 701 77 77 LYS H H 8.114 0.011 1 702 77 77 LYS HA H 4.082 0.011 1 703 77 77 LYS HB2 H 1.865 0.002 2 704 77 77 LYS HB3 H 1.988 0.001 2 705 77 77 LYS HG2 H 1.446 . 1 706 77 77 LYS HG3 H 1.446 . 1 707 77 77 LYS HD2 H 1.677 0.016 1 708 77 77 LYS HD3 H 1.677 0.016 1 709 77 77 LYS C C 180.199 . 1 710 77 77 LYS CA C 59.563 0.012 1 711 77 77 LYS CB C 32.546 0.02 1 712 77 77 LYS N N 120.071 0.056 1 713 78 78 VAL H H 8.517 0.016 1 714 78 78 VAL HA H 3.479 0.013 1 715 78 78 VAL HB H 2.086 0.026 1 716 78 78 VAL HG1 H 0.783 0.023 2 717 78 78 VAL HG2 H 0.946 0.004 2 718 78 78 VAL C C 177.865 . 1 719 78 78 VAL CA C 66.888 0.306 1 720 78 78 VAL CB C 31.353 0.189 1 721 78 78 VAL CG1 C 20.840 . 1 722 78 78 VAL CG2 C 20.840 . 1 723 78 78 VAL N N 120.861 0.069 1 724 79 79 MET H H 8.634 0.013 1 725 79 79 MET HA H 3.939 0.004 1 726 79 79 MET HB2 H 1.988 0.008 2 727 79 79 MET HB3 H 2.176 0.004 2 728 79 79 MET HG2 H 2.556 0.006 1 729 79 79 MET HG3 H 2.556 0.006 1 730 79 79 MET HE H 1.983 0.007 1 731 79 79 MET C C 178.102 . 1 732 79 79 MET CA C 59.942 0.136 1 733 79 79 MET CB C 31.892 . 1 734 79 79 MET N N 118.548 0.065 1 735 80 80 GLY H H 8.297 0.015 1 736 80 80 GLY HA2 H 3.905 0.002 2 737 80 80 GLY HA3 H 3.993 0.002 2 738 80 80 GLY C C 176.735 . 1 739 80 80 GLY CA C 47.060 0.003 1 740 80 80 GLY N N 105.498 0.054 1 741 81 81 ARG H H 7.746 0.021 1 742 81 81 ARG HA H 4.234 0.008 1 743 81 81 ARG HB2 H 2.026 0.009 2 744 81 81 ARG HB3 H 2.027 0.007 2 745 81 81 ARG HG2 H 1.765 0.012 2 746 81 81 ARG HG3 H 1.783 0.009 2 747 81 81 ARG HD2 H 3.232 0.013 2 748 81 81 ARG HD3 H 3.382 0.007 2 749 81 81 ARG C C 178.645 . 1 750 81 81 ARG CA C 58.752 0.025 1 751 81 81 ARG CB C 28.892 0.273 1 752 81 81 ARG N N 122.403 0.037 1 753 82 82 LEU H H 8.570 0.011 1 754 82 82 LEU HA H 3.981 0.015 1 755 82 82 LEU HB2 H 1.913 0.004 2 756 82 82 LEU HB3 H 2.304 0.004 2 757 82 82 LEU HG H 1.527 0.006 1 758 82 82 LEU HD1 H 0.847 0.025 2 759 82 82 LEU HD2 H 0.892 0.009 2 760 82 82 LEU C C 179.131 . 1 761 82 82 LEU CA C 58.346 0.164 1 762 82 82 LEU CB C 41.963 . 1 763 82 82 LEU N N 119.203 0.07 1 764 83 83 ASP H H 8.657 0.004 1 765 83 83 ASP HA H 4.371 0.008 1 766 83 83 ASP HB2 H 2.668 0.013 2 767 83 83 ASP HB3 H 2.909 0.015 2 768 83 83 ASP C C 179.091 . 1 769 83 83 ASP CA C 57.481 0.149 1 770 83 83 ASP CB C 40.688 0.207 1 771 83 83 ASP N N 119.959 0.031 1 772 84 84 LEU H H 7.489 0.004 1 773 84 84 LEU HA H 4.011 0.01 1 774 84 84 LEU HB2 H 1.496 0.002 1 775 84 84 LEU HB3 H 1.496 0.002 1 776 84 84 LEU HG H 1.514 0.021 1 777 84 84 LEU HD1 H 0.851 0.003 2 778 84 84 LEU HD2 H 0.971 0.011 2 779 84 84 LEU C C 179.503 . 1 780 84 84 LEU CA C 58.030 0.083 1 781 84 84 LEU CB C 41.871 0.161 1 782 84 84 LEU CG C 26.363 0.099 1 783 84 84 LEU CD1 C 24.086 . 2 784 84 84 LEU CD2 C 24.173 0.086 2 785 84 84 LEU N N 120.685 0.094 1 786 85 85 ILE H H 8.040 0.016 1 787 85 85 ILE HA H 3.639 0.006 1 788 85 85 ILE HB H 1.616 0.008 1 789 85 85 ILE HG12 H 0.757 0.01 2 790 85 85 ILE HG13 H 0.759 0.007 2 791 85 85 ILE HG2 H 0.470 0.021 1 792 85 85 ILE HD1 H 0.436 0.015 1 793 85 85 ILE C C 180.074 . 1 794 85 85 ILE CA C 64.724 0.163 1 795 85 85 ILE CB C 39.116 0.131 1 796 85 85 ILE CG1 C 18.390 . 1 797 85 85 ILE CG2 C 18.390 . 1 798 85 85 ILE N N 120.217 0.071 1 799 86 86 ARG H H 8.491 0.019 1 800 86 86 ARG HA H 4.032 0.007 1 801 86 86 ARG HB2 H 1.662 0.024 2 802 86 86 ARG HB3 H 1.824 0.004 2 803 86 86 ARG HG2 H 1.626 0.005 2 804 86 86 ARG HG3 H 1.633 0.011 2 805 86 86 ARG HD2 H 2.752 0.003 2 806 86 86 ARG HD3 H 2.981 0.003 2 807 86 86 ARG HE H 7.006 0.003 1 808 86 86 ARG C C 177.406 . 1 809 86 86 ARG CA C 58.467 0.182 1 810 86 86 ARG CB C 30.123 0.158 1 811 86 86 ARG N N 119.428 0.073 1 812 87 87 SER H H 7.692 0.012 1 813 87 87 SER HA H 4.466 0.011 1 814 87 87 SER HB2 H 3.977 0.011 2 815 87 87 SER HB3 H 4.076 0.009 2 816 87 87 SER C C 175.207 . 1 817 87 87 SER CA C 59.047 0.012 1 818 87 87 SER CB C 63.944 0.098 1 819 87 87 SER N N 112.616 0.055 1 820 88 88 GLY H H 7.857 0.004 1 821 88 88 GLY HA2 H 3.908 0.006 2 822 88 88 GLY HA3 H 4.082 0.006 2 823 88 88 GLY C C 174.518 . 1 824 88 88 GLY CA C 46.073 0.158 1 825 88 88 GLY N N 110.028 0.065 1 826 89 89 GLN H H 7.897 0.008 1 827 89 89 GLN HA H 4.401 0.004 1 828 89 89 GLN HB2 H 2.125 0.008 2 829 89 89 GLN HB3 H 2.187 0.004 2 830 89 89 GLN HG2 H 2.265 0.003 2 831 89 89 GLN HG3 H 2.360 0.005 2 832 89 89 GLN C C 175.342 . 1 833 89 89 GLN CA C 55.195 0.09 1 834 89 89 GLN CB C 30.312 0.009 1 835 89 89 GLN N N 118.928 0.055 1 836 90 90 SER H H 8.256 0.015 1 837 90 90 SER HA H 4.405 0.008 1 838 90 90 SER HB2 H 3.791 0.006 2 839 90 90 SER HB3 H 3.821 0.01 2 840 90 90 SER C C 173.942 . 1 841 90 90 SER CA C 58.442 0.066 1 842 90 90 SER CB C 63.744 0.01 1 843 90 90 SER N N 115.929 0.047 1 844 91 91 VAL H H 8.308 0.023 1 845 91 91 VAL HA H 4.496 0.007 1 846 91 91 VAL HB H 2.101 0.004 1 847 91 91 VAL HG1 H 0.969 0.009 2 848 91 91 VAL HG2 H 1.009 0.015 2 849 91 91 VAL C C 174.377 . 1 850 91 91 VAL CA C 59.531 . 1 851 91 91 VAL CB C 32.768 0.054 1 852 91 91 VAL CG1 C 20.900 . 1 853 91 91 VAL CG2 C 20.900 . 1 854 91 91 VAL N N 122.228 0.082 1 855 92 92 PRO HA H 4.394 0.007 1 856 92 92 PRO HB2 H 1.710 0.019 2 857 92 92 PRO HB3 H 2.294 0.006 2 858 92 92 PRO HG2 H 1.703 0.015 2 859 92 92 PRO HG3 H 1.957 . 2 860 92 92 PRO HD2 H 3.469 0.002 2 861 92 92 PRO HD3 H 3.895 0.004 2 862 92 92 PRO C C 176.462 . 1 863 92 92 PRO CA C 63.068 0.004 1 864 92 92 PRO CB C 32.335 . 1 865 92 92 PRO CG C 27.960 0.039 1 866 92 92 PRO CD C 50.961 0.014 1 867 93 93 GLU H H 8.517 0.006 1 868 93 93 GLU HA H 4.162 0.004 1 869 93 93 GLU HB2 H 1.894 0.004 2 870 93 93 GLU HB3 H 2.004 0.015 2 871 93 93 GLU HG2 H 2.218 0.02 2 872 93 93 GLU HG3 H 2.249 0.011 2 873 93 93 GLU C C 176.440 . 1 874 93 93 GLU CA C 56.799 0.072 1 875 93 93 GLU CB C 30.025 0.003 1 876 93 93 GLU CG C 36.501 . 1 877 93 93 GLU N N 120.148 0.045 1 878 94 94 HIS H H 7.875 0.007 1 879 94 94 HIS HA H 4.611 0.01 1 880 94 94 HIS HB2 H 3.066 0.004 2 881 94 94 HIS HB3 H 3.127 0.005 2 882 94 94 HIS HD1 H 7.009 0.004 1 883 94 94 HIS HD2 H 7.884 . 1 884 94 94 HIS C C 174.750 . 1 885 94 94 HIS CA C 55.684 0.03 1 886 94 94 HIS CB C 30.954 0.017 1 887 94 94 HIS N N 118.194 0.092 1 888 95 95 ASP H H 8.503 0.034 1 889 95 95 ASP HA H 4.598 0.009 1 890 95 95 ASP HB2 H 2.604 0.032 2 891 95 95 ASP HB3 H 2.659 0.001 2 892 95 95 ASP C C 176.831 . 1 893 95 95 ASP CA C 54.458 0.008 1 894 95 95 ASP CB C 41.522 0.026 1 895 95 95 ASP N N 122.613 0.128 1 896 96 96 VAL H H 8.239 0.005 1 897 96 96 VAL HA H 3.982 0.01 1 898 96 96 VAL HB H 2.047 0.004 1 899 96 96 VAL HG1 H 0.925 0.005 1 900 96 96 VAL HG2 H 0.925 0.004 1 901 96 96 VAL C C 175.544 . 1 902 96 96 VAL CA C 62.873 0.114 1 903 96 96 VAL CB C 32.503 0.212 1 904 96 96 VAL CG1 C 22.053 . 1 905 96 96 VAL CG2 C 22.053 . 1 906 96 96 VAL N N 122.124 0.095 1 907 97 97 ALA H H 8.423 0.02 1 908 97 97 ALA HA H 4.266 0.009 1 909 97 97 ALA HB H 1.344 0.009 1 910 97 97 ALA C C 177.076 . 1 911 97 97 ALA CA C 51.957 0.262 1 912 97 97 ALA CB C 19.174 . 1 913 97 97 ALA N N 125.832 0.11 1 914 98 98 ALA H H 7.973 0.02 1 915 98 98 ALA HA H 4.275 0.006 1 916 98 98 ALA HB H 1.363 0.007 1 917 98 98 ALA C C 176.909 . 1 918 98 98 ALA CA C 52.002 0.035 1 919 98 98 ALA CB C 19.409 0.03 1 920 98 98 ALA N N 123.034 0.058 1 921 99 99 ALA H H 8.216 0.004 1 922 99 99 ALA HA H 4.529 0.008 1 923 99 99 ALA HB H 1.340 0.003 1 924 99 99 ALA C C 175.530 . 1 925 99 99 ALA CA C 50.143 0.202 1 926 99 99 ALA CB C 18.094 . 1 927 99 99 ALA N N 124.737 0.039 1 928 100 100 PRO HA H 4.350 . 1 929 100 100 PRO HB2 H 2.002 0.002 2 930 100 100 PRO HB3 H 2.269 . 2 931 100 100 PRO HG2 H 1.943 0.018 1 932 100 100 PRO HG3 H 1.943 0.018 1 933 100 100 PRO HD2 H 3.602 0.004 2 934 100 100 PRO HD3 H 3.724 0.013 2 935 100 100 PRO C C 177.071 . 1 936 100 100 PRO CA C 63.075 . 1 937 100 100 PRO CB C 32.033 . 1 938 101 101 SER H H 8.446 0.004 1 939 101 101 SER HA H 4.432 0.002 1 940 101 101 SER HB2 H 3.850 0.007 2 941 101 101 SER HB3 H 3.900 0.003 2 942 101 101 SER C C 177.087 . 1 943 101 101 SER CA C 58.336 . 1 944 101 101 SER CB C 63.761 . 1 945 101 101 SER N N 116.281 0.134 1 946 102 102 SER H H 7.657 0.001 1 947 102 102 SER HA H 4.486 . 1 948 102 102 SER HB2 H 3.985 0.006 2 949 102 102 SER HB3 H 4.103 0.005 2 950 103 103 SER HA H 4.469 0.001 1 951 103 103 SER C C 173.645 . 1 952 103 103 SER CA C 58.141 . 1 953 103 103 SER CB C 63.926 . 1 954 104 104 ALA H H 8.225 0.008 1 955 104 104 ALA HA H 4.598 0.006 1 956 104 104 ALA HB H 1.341 0.005 1 957 104 104 ALA C C 175.388 . 1 958 104 104 ALA CA C 50.561 0.05 1 959 104 104 ALA CB C 18.133 0.024 1 960 104 104 ALA N N 127.109 0.051 1 961 105 105 PRO HA H 4.392 0.005 1 962 105 105 PRO HB2 H 2.281 0.008 1 963 105 105 PRO HB3 H 2.281 0.008 1 964 105 105 PRO HG2 H 1.903 . 2 965 105 105 PRO HG3 H 2.007 0.007 2 966 105 105 PRO HD2 H 3.624 0.012 2 967 105 105 PRO HD3 H 3.783 0.004 2 968 105 105 PRO C C 176.890 . 1 969 105 105 PRO CA C 62.902 0.186 1 970 105 105 PRO CB C 32.147 0.231 1 971 105 105 PRO CG C 27.928 0.021 1 972 105 105 PRO CD C 50.603 0.191 1 973 106 106 GLN H H 8.506 0.007 1 974 106 106 GLN HA H 4.322 . 1 975 106 106 GLN HB2 H 1.987 0.002 2 976 106 106 GLN HB3 H 2.108 0.002 2 977 106 106 GLN HG2 H 2.389 0.006 2 978 106 106 GLN HG3 H 2.394 0.009 2 979 106 106 GLN C C 175.919 . 1 980 106 106 GLN CA C 55.747 . 1 981 106 106 GLN CB C 29.938 0.253 1 982 106 106 GLN N N 120.884 0.067 1 983 107 107 GLU H H 8.470 0.007 1 984 107 107 GLU HA H 4.334 0.011 1 985 107 107 GLU HB2 H 1.927 . 2 986 107 107 GLU HB3 H 2.084 0.023 2 987 107 107 GLU HG2 H 2.266 0.008 1 988 107 107 GLU HG3 H 2.266 0.008 1 989 107 107 GLU C C 175.591 . 1 990 107 107 GLU CA C 56.593 0.001 1 991 107 107 GLU CB C 30.543 0.005 1 992 107 107 GLU N N 123.070 0.043 1 993 108 108 SER H H 7.995 0.013 1 994 108 108 SER HA H 4.255 0.004 1 995 108 108 SER HB2 H 3.818 0.011 2 996 108 108 SER HB3 H 3.828 0.013 2 997 108 108 SER C C 175.588 . 1 998 108 108 SER CA C 59.986 0.378 1 999 108 108 SER CB C 64.676 0.16 1 1000 108 108 SER N N 122.446 0.036 1 stop_ save_