data_25483 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Metal Binding of Glutaredoxins ; _BMRB_accession_number 25483 _BMRB_flat_file_name bmr25483.str _Entry_type original _Submission_date 2015-02-11 _Accession_date 2015-02-11 _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 Bilinovich Stephanie M. . 2 Caporoso Joel A. . 3 Taraboletti Alexandra . . 4 Duangjumpa Nilubol . . 5 Panzner Matthew J. . 6 Prokop Jeremy W. . 7 Shriver Leah P. . 8 Leeper Thomas C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 481 "13C chemical shifts" 361 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-12 original BMRB . stop_ _Original_release_date 2016-04-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Metal Binding of Glutaredoxins ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bilinovich Stephanie M. . 2 Caporoso Joel A. . 3 Taraboletti Alexandra . . 4 Duangjumpa Nilubol . . 5 Panzner Matthew J. . 6 Prokop Jeremy W. . 7 Shriver Leah P. . 8 Leeper Thomas C. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Metal Binding of Glutaredoxins' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1_1 $Glutaredoxin entity_1_2 $Glutaredoxin 'SILVER ION' $entity_AG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Glutaredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Glutaredoxin _Molecular_mass 9940.369 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GPGSMVDVIIYTRPGCPYCA RAKALLARKGAEFNEIDASA TPELRAEMQERSGRNTFPQI FIGSVHVGGSDDLYALEDEG KLDSLLKTGKLI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 GLY 4 4 SER 5 5 MET 6 6 VAL 7 7 ASP 8 8 VAL 9 9 ILE 10 10 ILE 11 11 TYR 12 12 THR 13 13 ARG 14 14 PRO 15 15 GLY 16 16 CYS 17 17 PRO 18 18 TYR 19 19 CYS 20 20 ALA 21 21 ARG 22 22 ALA 23 23 LYS 24 24 ALA 25 25 LEU 26 26 LEU 27 27 ALA 28 28 ARG 29 29 LYS 30 30 GLY 31 31 ALA 32 32 GLU 33 33 PHE 34 34 ASN 35 35 GLU 36 36 ILE 37 37 ASP 38 38 ALA 39 39 SER 40 40 ALA 41 41 THR 42 42 PRO 43 43 GLU 44 44 LEU 45 45 ARG 46 46 ALA 47 47 GLU 48 48 MET 49 49 GLN 50 50 GLU 51 51 ARG 52 52 SER 53 53 GLY 54 54 ARG 55 55 ASN 56 56 THR 57 57 PHE 58 58 PRO 59 59 GLN 60 60 ILE 61 61 PHE 62 62 ILE 63 63 GLY 64 64 SER 65 65 VAL 66 66 HIS 67 67 VAL 68 68 GLY 69 69 GLY 70 70 SER 71 71 ASP 72 72 ASP 73 73 LEU 74 74 TYR 75 75 ALA 76 76 LEU 77 77 GLU 78 78 ASP 79 79 GLU 80 80 GLY 81 81 LYS 82 82 LEU 83 83 ASP 84 84 SER 85 85 LEU 86 86 LEU 87 87 LYS 88 88 THR 89 89 GLY 90 90 LYS 91 91 LEU 92 92 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_AG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'SILVER ION' _BMRB_code AG _PDB_code AG _Molecular_mass 107.868 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons AG AG AG . 1 . ? 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 $Glutaredoxin a-proteobacteria 29459 Bacteria . Brucella melitensis 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 $Glutaredoxin 'recombinant technology' . Escherichia coli BL21 DE3 pAVA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Glutaredoxin 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_AG 0.5 mM 'natural abundance' MES 50 mM 'natural abundance' TCEP 0.01 mM 'natural abundance' D2O 5 % '[U-99% 2H]' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details 'Refinement of dimer based on AUTODOCK' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.2514 water H 1 protons ppm 4.71 na direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.1013 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HN(CA)CO' '3D HCCH-TOCSY' 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 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 3 3 GLY H H 8.679 0.015 . 2 3 3 GLY HA3 H 4.011 0.004 . 3 3 3 GLY C C 174.169 0.000 . 4 3 3 GLY CA C 45.475 0.072 . 5 3 3 GLY N N 110.312 0.000 . 6 4 4 SER H H 8.237 0.014 . 7 4 4 SER HA H 4.499 0.014 . 8 4 4 SER HB2 H 3.934 0.005 . 9 4 4 SER HB3 H 3.932 0.010 . 10 4 4 SER C C 174.408 0.000 . 11 4 4 SER CA C 58.541 0.092 . 12 4 4 SER CB C 63.920 0.073 . 13 4 4 SER N N 115.617 0.108 . 14 5 5 MET H H 8.309 0.008 . 15 5 5 MET HA H 4.702 0.025 . 16 5 5 MET HB2 H 2.019 0.012 . 17 5 5 MET HB3 H 2.169 0.011 . 18 5 5 MET HG2 H 2.467 0.004 . 19 5 5 MET HG3 H 2.626 0.014 . 20 5 5 MET HE H 1.517 0.001 . 21 5 5 MET C C 176.122 0.065 . 22 5 5 MET CA C 55.600 0.076 . 23 5 5 MET CB C 34.357 0.002 . 24 5 5 MET CG C 33.038 0.017 . 25 5 5 MET N N 121.390 0.009 . 26 6 6 VAL H H 8.175 0.009 . 27 6 6 VAL HA H 4.201 0.013 . 28 6 6 VAL HB H 2.214 0.014 . 29 6 6 VAL HG1 H 0.816 0.010 . 30 6 6 VAL HG2 H 1.393 0.013 . 31 6 6 VAL C C 174.450 0.028 . 32 6 6 VAL CA C 61.418 0.070 . 33 6 6 VAL CB C 32.585 0.079 . 34 6 6 VAL CG1 C 21.421 0.000 . 35 6 6 VAL CG2 C 25.724 0.000 . 36 6 6 VAL N N 117.990 0.048 . 37 7 7 ASP H H 8.332 0.006 . 38 7 7 ASP HA H 4.568 0.016 . 39 7 7 ASP HB3 H 2.570 0.020 . 40 7 7 ASP C C 175.866 0.046 . 41 7 7 ASP CA C 55.168 0.058 . 42 7 7 ASP CB C 41.599 0.058 . 43 7 7 ASP N N 121.785 0.063 . 44 8 8 VAL H H 8.658 0.008 . 45 8 8 VAL HA H 4.998 0.022 . 46 8 8 VAL HB H 2.345 0.014 . 47 8 8 VAL HG1 H 0.866 0.012 . 48 8 8 VAL HG2 H 1.053 0.010 . 49 8 8 VAL C C 174.859 0.000 . 50 8 8 VAL CA C 61.461 0.098 . 51 8 8 VAL CB C 33.321 0.130 . 52 8 8 VAL CG1 C 21.731 0.000 . 53 8 8 VAL CG2 C 21.823 0.000 . 54 8 8 VAL N N 124.023 0.109 . 55 9 9 ILE H H 9.306 0.005 . 56 9 9 ILE HA H 5.011 0.015 . 57 9 9 ILE HB H 1.825 0.009 . 58 9 9 ILE HG12 H 1.506 0.016 . 59 9 9 ILE HG13 H 1.194 0.012 . 60 9 9 ILE HG2 H 0.814 0.012 . 61 9 9 ILE HD1 H 0.697 0.007 . 62 9 9 ILE C C 174.323 0.121 . 63 9 9 ILE CA C 59.697 0.105 . 64 9 9 ILE CB C 41.279 0.089 . 65 9 9 ILE CG1 C 28.297 0.008 . 66 9 9 ILE CG2 C 13.265 0.036 . 67 9 9 ILE CD1 C 18.302 0.001 . 68 9 9 ILE N N 129.744 0.014 . 69 10 10 ILE H H 8.734 0.015 . 70 10 10 ILE HA H 5.399 0.015 . 71 10 10 ILE HB H 1.400 0.010 . 72 10 10 ILE HG12 H 1.507 0.005 . 73 10 10 ILE HG13 H 1.043 0.016 . 74 10 10 ILE HG2 H 0.737 0.008 . 75 10 10 ILE HD1 H 0.381 0.015 . 76 10 10 ILE C C 173.066 0.014 . 77 10 10 ILE CA C 58.489 0.090 . 78 10 10 ILE CB C 41.797 0.027 . 79 10 10 ILE CG1 C 27.239 0.002 . 80 10 10 ILE CG2 C 15.161 0.033 . 81 10 10 ILE CD1 C 14.035 0.000 . 82 10 10 ILE N N 123.657 0.168 . 83 11 11 TYR H H 9.292 0.008 . 84 11 11 TYR HA H 5.687 0.012 . 85 11 11 TYR HB2 H 3.187 0.000 . 86 11 11 TYR HB3 H 3.171 0.015 . 87 11 11 TYR HD1 H 7.276 0.019 . 88 11 11 TYR HD2 H 7.276 0.019 . 89 11 11 TYR HE1 H 6.630 0.020 . 90 11 11 TYR HE2 H 6.630 0.020 . 91 11 11 TYR C C 176.756 0.045 . 92 11 11 TYR CA C 57.408 0.102 . 93 11 11 TYR CB C 40.284 0.014 . 94 11 11 TYR CD2 C 130.872 0.001 . 95 11 11 TYR CE1 C 117.704 0.029 . 96 11 11 TYR N N 128.973 0.023 . 97 12 12 THR H H 9.253 0.007 . 98 12 12 THR HA H 5.732 0.019 . 99 12 12 THR HB H 4.438 0.020 . 100 12 12 THR HG2 H 1.199 0.009 . 101 12 12 THR C C 172.866 0.015 . 102 12 12 THR CA C 59.671 0.107 . 103 12 12 THR CB C 72.735 0.073 . 104 12 12 THR CG2 C 22.205 0.000 . 105 12 12 THR N N 112.725 0.120 . 106 13 13 ARG H H 8.695 0.007 . 107 13 13 ARG HA H 4.785 0.010 . 108 13 13 ARG HB2 H 0.994 0.013 . 109 13 13 ARG HB3 H 1.080 0.015 . 110 13 13 ARG HG3 H 1.246 0.007 . 111 13 13 ARG HD3 H 2.794 0.009 . 112 13 13 ARG C C 173.407 0.000 . 113 13 13 ARG CA C 53.254 0.053 . 114 13 13 ARG CB C 31.597 0.032 . 115 13 13 ARG CG C 26.079 0.000 . 116 13 13 ARG CD C 43.886 0.007 . 117 13 13 ARG N N 116.857 0.042 . 118 14 14 PRO HA H 4.161 0.009 . 119 14 14 PRO HB3 H 2.028 0.014 . 120 14 14 PRO HG3 H 1.820 0.025 . 121 14 14 PRO HD3 H 3.235 0.011 . 122 14 14 PRO C C 177.642 0.000 . 123 14 14 PRO CB C 30.197 0.025 . 124 14 14 PRO CG C 27.441 0.010 . 125 15 15 GLY H H 8.534 0.005 . 126 15 15 GLY HA2 H 4.003 0.018 . 127 15 15 GLY HA3 H 3.670 0.014 . 128 15 15 GLY C C 173.520 0.000 . 129 15 15 GLY CA C 46.033 0.068 . 130 15 15 GLY N N 108.958 0.109 . 131 16 16 CYS H H 7.476 0.009 . 132 16 16 CYS HA H 5.035 0.025 . 133 16 16 CYS HB2 H 2.927 0.013 . 134 16 16 CYS HB3 H 3.385 0.016 . 135 16 16 CYS C C 175.994 0.000 . 136 16 16 CYS CA C 55.218 0.073 . 137 16 16 CYS CB C 31.714 0.039 . 138 16 16 CYS N N 122.701 0.037 . 139 17 17 PRO HA H 4.340 0.014 . 140 17 17 PRO HB2 H 1.816 0.014 . 141 17 17 PRO HB3 H 2.254 0.008 . 142 17 17 PRO HG3 H 1.418 0.007 . 143 17 17 PRO HD2 H 3.438 0.011 . 144 17 17 PRO HD3 H 3.788 0.011 . 145 17 17 PRO C C 178.531 0.000 . 146 17 17 PRO CA C 64.531 0.010 . 147 17 17 PRO CB C 32.140 0.011 . 148 17 17 PRO CG C 24.720 0.021 . 149 17 17 PRO CD C 51.351 0.013 . 150 18 18 TYR H H 8.148 0.014 . 151 18 18 TYR HA H 4.422 0.017 . 152 18 18 TYR HB2 H 3.482 0.023 . 153 18 18 TYR HB3 H 3.577 0.022 . 154 18 18 TYR HD1 H 7.313 0.013 . 155 18 18 TYR HD2 H 7.313 0.013 . 156 18 18 TYR HE1 H 7.007 0.031 . 157 18 18 TYR HE2 H 7.007 0.031 . 158 18 18 TYR C C 178.508 0.032 . 159 18 18 TYR CA C 61.076 0.084 . 160 18 18 TYR CB C 38.433 0.052 . 161 18 18 TYR CD1 C 132.923 0.001 . 162 18 18 TYR CE1 C 118.616 0.000 . 163 18 18 TYR N N 121.799 0.047 . 164 19 19 CYS H H 7.833 0.013 . 165 19 19 CYS HA H 4.002 0.015 . 166 19 19 CYS HB2 H 2.841 0.012 . 167 19 19 CYS HB3 H 3.268 0.016 . 168 19 19 CYS C C 177.642 0.000 . 169 19 19 CYS CA C 64.471 0.105 . 170 19 19 CYS CB C 31.017 0.045 . 171 19 19 CYS N N 122.966 0.038 . 172 20 20 ALA H H 7.080 0.014 . 173 20 20 ALA HA H 4.150 0.008 . 174 20 20 ALA HB H 1.446 0.029 . 175 20 20 ALA C C 180.531 0.000 . 176 20 20 ALA CA C 55.584 0.120 . 177 20 20 ALA CB C 18.029 0.059 . 178 20 20 ALA N N 121.738 0.046 . 179 21 21 ARG H H 8.039 0.012 . 180 21 21 ARG HA H 4.242 0.014 . 181 21 21 ARG HB2 H 1.933 0.012 . 182 21 21 ARG HB3 H 1.950 0.006 . 183 21 21 ARG HG3 H 1.518 0.000 . 184 21 21 ARG HD3 H 3.332 0.014 . 185 21 21 ARG CA C 57.925 0.013 . 186 21 21 ARG CB C 29.868 0.058 . 187 21 21 ARG CD C 43.720 0.007 . 188 21 21 ARG N N 119.812 0.110 . 189 22 22 ALA H H 7.768 0.018 . 190 22 22 ALA HA H 4.140 0.022 . 191 22 22 ALA HB H 1.464 0.014 . 192 22 22 ALA C C 178.267 0.067 . 193 22 22 ALA CA C 55.671 0.078 . 194 22 22 ALA CB C 19.225 0.008 . 195 22 22 ALA N N 124.459 0.145 . 196 23 23 LYS H H 7.984 0.014 . 197 23 23 LYS HA H 3.301 0.011 . 198 23 23 LYS HB2 H 1.887 0.013 . 199 23 23 LYS HB3 H 1.784 0.008 . 200 23 23 LYS HG3 H 0.811 0.016 . 201 23 23 LYS HD2 H 1.499 0.011 . 202 23 23 LYS HD3 H 1.481 0.011 . 203 23 23 LYS HE2 H 2.806 0.014 . 204 23 23 LYS HE3 H 2.526 0.026 . 205 23 23 LYS C C 177.995 0.076 . 206 23 23 LYS CA C 60.722 0.069 . 207 23 23 LYS CB C 31.650 0.062 . 208 23 23 LYS CG C 26.096 0.059 . 209 23 23 LYS CD C 26.528 0.015 . 210 23 23 LYS CE C 41.828 0.022 . 211 23 23 LYS N N 116.014 0.080 . 212 24 24 ALA H H 8.040 0.008 . 213 24 24 ALA HA H 4.210 0.010 . 214 24 24 ALA HB H 1.540 0.011 . 215 24 24 ALA C C 180.610 0.026 . 216 24 24 ALA CA C 54.865 0.058 . 217 24 24 ALA CB C 17.936 0.013 . 218 24 24 ALA N N 120.042 0.095 . 219 25 25 LEU H H 7.150 0.012 . 220 25 25 LEU HA H 4.152 0.009 . 221 25 25 LEU HB2 H 1.579 0.016 . 222 25 25 LEU HB3 H 1.382 0.012 . 223 25 25 LEU HG H 1.062 0.019 . 224 25 25 LEU HD1 H -0.081 0.011 . 225 25 25 LEU HD2 H 0.659 0.012 . 226 25 25 LEU C C 177.834 0.000 . 227 25 25 LEU CA C 57.688 0.064 . 228 25 25 LEU CB C 40.735 0.126 . 229 25 25 LEU CG C 26.037 0.000 . 230 25 25 LEU CD1 C 24.553 0.011 . 231 25 25 LEU CD2 C 22.614 0.028 . 232 25 25 LEU N N 119.514 0.106 . 233 26 26 LEU H H 7.576 0.007 . 234 26 26 LEU HA H 3.753 0.016 . 235 26 26 LEU HB2 H 1.441 0.011 . 236 26 26 LEU HB3 H 1.803 0.017 . 237 26 26 LEU HG H 1.681 0.010 . 238 26 26 LEU HD1 H 0.310 0.012 . 239 26 26 LEU HD2 H 0.696 0.011 . 240 26 26 LEU C C 178.553 0.085 . 241 26 26 LEU CA C 58.475 0.083 . 242 26 26 LEU CB C 41.064 0.064 . 243 26 26 LEU CG C 26.722 0.036 . 244 26 26 LEU CD1 C 25.333 0.028 . 245 26 26 LEU CD2 C 22.172 0.001 . 246 26 26 LEU N N 117.253 0.090 . 247 27 27 ALA H H 8.629 0.010 . 248 27 27 ALA HA H 4.341 0.019 . 249 27 27 ALA HB H 1.445 0.007 . 250 27 27 ALA C C 182.219 0.038 . 251 27 27 ALA CA C 55.326 0.102 . 252 27 27 ALA CB C 18.108 0.006 . 253 27 27 ALA N N 119.606 0.008 . 254 28 28 ARG H H 7.992 0.007 . 255 28 28 ARG HA H 4.165 0.014 . 256 28 28 ARG HB2 H 1.778 0.020 . 257 28 28 ARG HB3 H 2.107 0.022 . 258 28 28 ARG HD2 H 3.281 0.004 . 259 28 28 ARG HD3 H 3.256 0.026 . 260 28 28 ARG C C 178.659 0.023 . 261 28 28 ARG CA C 59.181 0.086 . 262 28 28 ARG CB C 29.920 0.040 . 263 28 28 ARG CD C 43.724 0.051 . 264 28 28 ARG N N 121.081 0.015 . 265 29 29 LYS H H 7.663 0.010 . 266 29 29 LYS HA H 4.234 0.011 . 267 29 29 LYS HB2 H 1.924 0.008 . 268 29 29 LYS HB3 H 1.926 0.011 . 269 29 29 LYS HG2 H 1.191 0.009 . 270 29 29 LYS HG3 H 1.717 0.016 . 271 29 29 LYS HD2 H 1.500 0.006 . 272 29 29 LYS HD3 H 1.510 0.005 . 273 29 29 LYS HE2 H 2.804 0.009 . 274 29 29 LYS HE3 H 2.513 0.015 . 275 29 29 LYS C C 176.666 0.043 . 276 29 29 LYS CA C 54.945 0.042 . 277 29 29 LYS CB C 31.441 0.031 . 278 29 29 LYS CG C 23.944 0.025 . 279 29 29 LYS CD C 27.937 0.008 . 280 29 29 LYS CE C 42.564 0.007 . 281 29 29 LYS N N 115.790 0.016 . 282 30 30 GLY H H 7.930 0.008 . 283 30 30 GLY HA2 H 3.782 0.010 . 284 30 30 GLY HA3 H 4.033 0.011 . 285 30 30 GLY C C 174.014 0.000 . 286 30 30 GLY CA C 45.405 0.158 . 287 30 30 GLY N N 107.767 0.020 . 288 31 31 ALA H H 7.844 0.021 . 289 31 31 ALA HA H 4.503 0.018 . 290 31 31 ALA HB H 1.338 0.012 . 291 31 31 ALA C C 176.691 0.000 . 292 31 31 ALA CA C 51.631 0.133 . 293 31 31 ALA CB C 19.938 0.017 . 294 31 31 ALA N N 122.192 0.093 . 295 32 32 GLU H H 8.337 0.008 . 296 32 32 GLU HA H 4.235 0.016 . 297 32 32 GLU HB2 H 1.947 0.005 . 298 32 32 GLU HB3 H 1.880 0.006 . 299 32 32 GLU HG2 H 2.282 0.024 . 300 32 32 GLU HG3 H 2.156 0.015 . 301 32 32 GLU C C 176.080 0.071 . 302 32 32 GLU CA C 55.735 0.058 . 303 32 32 GLU CB C 29.777 0.018 . 304 32 32 GLU CG C 36.334 0.133 . 305 32 32 GLU N N 123.903 0.010 . 306 33 33 PHE H H 7.640 0.006 . 307 33 33 PHE HA H 5.232 0.017 . 308 33 33 PHE HB2 H 2.711 0.017 . 309 33 33 PHE HB3 H 2.654 0.028 . 310 33 33 PHE HD1 H 6.900 0.012 . 311 33 33 PHE HD2 H 6.900 0.012 . 312 33 33 PHE HE1 H 7.290 0.019 . 313 33 33 PHE HE2 H 7.290 0.019 . 314 33 33 PHE HZ H 6.928 0.015 . 315 33 33 PHE C C 173.397 0.030 . 316 33 33 PHE CA C 55.221 0.050 . 317 33 33 PHE CB C 41.508 0.067 . 318 33 33 PHE CD2 C 133.117 0.000 . 319 33 33 PHE CE1 C 129.635 0.003 . 320 33 33 PHE CZ C 128.253 0.005 . 321 33 33 PHE N N 116.634 0.025 . 322 34 34 ASN H H 8.921 0.016 . 323 34 34 ASN HA H 4.971 0.024 . 324 34 34 ASN HB2 H 2.813 0.016 . 325 34 34 ASN HB3 H 2.820 0.000 . 326 34 34 ASN HD21 H 6.879 0.012 . 327 34 34 ASN HD22 H 7.120 0.012 . 328 34 34 ASN C C 173.199 0.030 . 329 34 34 ASN CA C 52.180 0.080 . 330 34 34 ASN CB C 39.840 0.029 . 331 34 34 ASN N N 120.133 0.018 . 332 34 34 ASN ND2 N 111.182 0.049 . 333 35 35 GLU H H 8.758 0.005 . 334 35 35 GLU HA H 5.178 0.009 . 335 35 35 GLU HB2 H 1.884 0.015 . 336 35 35 GLU HB3 H 2.141 0.013 . 337 35 35 GLU HG2 H 2.052 0.009 . 338 35 35 GLU HG3 H 2.247 0.025 . 339 35 35 GLU C C 175.185 0.006 . 340 35 35 GLU CA C 54.551 0.141 . 341 35 35 GLU CB C 31.437 0.007 . 342 35 35 GLU CG C 36.240 0.061 . 343 35 35 GLU N N 126.204 0.025 . 344 36 36 ILE H H 9.080 0.008 . 345 36 36 ILE HA H 4.161 0.011 . 346 36 36 ILE HB H 1.370 0.012 . 347 36 36 ILE HG12 H 1.157 0.011 . 348 36 36 ILE HG13 H 0.908 0.026 . 349 36 36 ILE HG2 H 1.010 0.012 . 350 36 36 ILE HD1 H 0.456 0.012 . 351 36 36 ILE C C 174.987 0.036 . 352 36 36 ILE CA C 60.183 0.088 . 353 36 36 ILE CB C 40.273 0.031 . 354 36 36 ILE CG1 C 25.903 0.134 . 355 36 36 ILE CG2 C 17.474 0.000 . 356 36 36 ILE CD1 C 13.306 0.009 . 357 36 36 ILE N N 130.012 0.102 . 358 37 37 ASP H H 8.515 0.008 . 359 37 37 ASP HA H 5.002 0.024 . 360 37 37 ASP HB2 H 2.540 0.019 . 361 37 37 ASP HB3 H 2.889 0.016 . 362 37 37 ASP C C 176.847 0.039 . 363 37 37 ASP CA C 52.878 0.104 . 364 37 37 ASP CB C 39.290 0.018 . 365 37 37 ASP N N 125.921 0.025 . 366 38 38 ALA H H 8.845 0.006 . 367 38 38 ALA HA H 4.658 0.016 . 368 38 38 ALA HB H 1.801 0.016 . 369 38 38 ALA C C 175.507 0.046 . 370 38 38 ALA CA C 51.920 0.113 . 371 38 38 ALA CB C 20.612 0.013 . 372 38 38 ALA N N 130.525 0.010 . 373 39 39 SER H H 8.727 0.011 . 374 39 39 SER HA H 4.425 0.026 . 375 39 39 SER HB2 H 3.558 0.011 . 376 39 39 SER HB3 H 3.934 0.007 . 377 39 39 SER C C 176.988 0.000 . 378 39 39 SER CA C 59.504 0.075 . 379 39 39 SER CB C 64.768 0.026 . 380 39 39 SER N N 111.653 0.026 . 381 40 40 ALA H H 7.543 0.014 . 382 40 40 ALA HA H 4.229 0.016 . 383 40 40 ALA HB H 1.533 0.023 . 384 40 40 ALA C C 178.039 0.015 . 385 40 40 ALA CA C 54.847 0.111 . 386 40 40 ALA CB C 20.378 0.032 . 387 40 40 ALA N N 124.164 0.109 . 388 41 41 THR H H 7.162 0.008 . 389 41 41 THR HA H 5.006 0.017 . 390 41 41 THR HB H 4.676 0.041 . 391 41 41 THR HG2 H 1.312 0.015 . 392 41 41 THR C C 173.200 0.000 . 393 41 41 THR CA C 57.856 0.000 . 394 41 41 THR CB C 70.541 0.000 . 395 41 41 THR CG2 C 22.113 0.004 . 396 41 41 THR N N 106.060 0.107 . 397 42 42 PRO HA H 4.325 0.012 . 398 42 42 PRO HB2 H 2.421 0.008 . 399 42 42 PRO HB3 H 2.019 0.023 . 400 42 42 PRO HG2 H 2.261 0.007 . 401 42 42 PRO HG3 H 2.066 0.009 . 402 42 42 PRO HD2 H 3.937 0.012 . 403 42 42 PRO HD3 H 4.055 0.013 . 404 42 42 PRO C C 179.534 0.000 . 405 42 42 PRO CA C 64.807 0.014 . 406 42 42 PRO CB C 31.741 0.059 . 407 42 42 PRO CG C 27.611 0.000 . 408 42 42 PRO CD C 50.977 0.000 . 409 43 43 GLU H H 9.124 0.013 . 410 43 43 GLU HA H 4.108 0.020 . 411 43 43 GLU HB2 H 2.115 0.017 . 412 43 43 GLU HB3 H 1.987 0.015 . 413 43 43 GLU HG2 H 2.538 0.015 . 414 43 43 GLU HG3 H 2.285 0.008 . 415 43 43 GLU C C 179.692 0.000 . 416 43 43 GLU CA C 60.721 0.083 . 417 43 43 GLU CB C 28.551 0.002 . 418 43 43 GLU CG C 37.360 0.007 . 419 43 43 GLU N N 118.723 0.021 . 420 44 44 LEU H H 7.838 0.012 . 421 44 44 LEU HA H 4.340 0.019 . 422 44 44 LEU HB2 H 2.058 0.022 . 423 44 44 LEU HB3 H 1.442 0.012 . 424 44 44 LEU HG H 1.681 0.012 . 425 44 44 LEU HD1 H 1.066 0.011 . 426 44 44 LEU HD2 H 0.925 0.015 . 427 44 44 LEU C C 178.924 0.094 . 428 44 44 LEU CA C 57.472 0.057 . 429 44 44 LEU CB C 42.432 0.015 . 430 44 44 LEU CG C 27.437 0.000 . 431 44 44 LEU CD1 C 26.630 0.021 . 432 44 44 LEU CD2 C 22.698 0.000 . 433 44 44 LEU N N 121.970 0.039 . 434 45 45 ARG H H 7.762 0.009 . 435 45 45 ARG HA H 4.093 0.012 . 436 45 45 ARG HB2 H 2.273 0.015 . 437 45 45 ARG HB3 H 2.109 0.015 . 438 45 45 ARG HG3 H 1.592 0.000 . 439 45 45 ARG HD3 H 3.285 0.005 . 440 45 45 ARG C C 178.955 0.090 . 441 45 45 ARG CA C 60.124 0.087 . 442 45 45 ARG CB C 30.147 0.007 . 443 45 45 ARG CD C 43.678 0.013 . 444 45 45 ARG N N 122.130 0.007 . 445 46 46 ALA H H 8.160 0.073 . 446 46 46 ALA HA H 4.136 0.014 . 447 46 46 ALA HB H 1.496 0.014 . 448 46 46 ALA C C 179.912 0.024 . 449 46 46 ALA CA C 54.945 0.083 . 450 46 46 ALA CB C 17.712 0.027 . 451 46 46 ALA N N 121.165 0.054 . 452 47 47 GLU H H 7.918 0.011 . 453 47 47 GLU HA H 4.053 0.010 . 454 47 47 GLU HB3 H 2.281 0.018 . 455 47 47 GLU HG3 H 2.123 0.009 . 456 47 47 GLU C C 178.039 0.027 . 457 47 47 GLU CA C 59.500 0.046 . 458 47 47 GLU CB C 29.811 0.085 . 459 47 47 GLU N N 120.906 0.121 . 460 48 48 MET H H 8.047 0.017 . 461 48 48 MET HA H 2.897 0.016 . 462 48 48 MET HB2 H 2.091 0.007 . 463 48 48 MET HB3 H 1.553 0.027 . 464 48 48 MET C C 180.282 0.056 . 465 48 48 MET CA C 59.540 0.102 . 466 48 48 MET CB C 33.502 0.153 . 467 48 48 MET N N 118.645 0.094 . 468 49 49 GLN H H 8.237 0.010 . 469 49 49 GLN HA H 4.339 0.016 . 470 49 49 GLN HB2 H 2.101 0.012 . 471 49 49 GLN HB3 H 1.999 0.026 . 472 49 49 GLN HG2 H 2.296 0.012 . 473 49 49 GLN HG3 H 2.318 0.022 . 474 49 49 GLN C C 178.780 0.020 . 475 49 49 GLN CA C 58.744 0.086 . 476 49 49 GLN CB C 28.238 0.100 . 477 49 49 GLN CG C 34.147 0.007 . 478 49 49 GLN N N 122.104 0.012 . 479 50 50 GLU H H 8.659 0.012 . 480 50 50 GLU HA H 3.969 0.015 . 481 50 50 GLU HB2 H 2.037 0.014 . 482 50 50 GLU HB3 H 2.108 0.012 . 483 50 50 GLU HG2 H 2.248 0.024 . 484 50 50 GLU HG3 H 2.291 0.020 . 485 50 50 GLU C C 178.863 0.036 . 486 50 50 GLU CA C 59.131 0.073 . 487 50 50 GLU CB C 29.719 0.110 . 488 50 50 GLU CG C 36.051 0.072 . 489 50 50 GLU N N 121.947 0.002 . 490 51 51 ARG H H 8.231 0.011 . 491 51 51 ARG HA H 4.060 0.011 . 492 51 51 ARG HB2 H 1.572 0.011 . 493 51 51 ARG HB3 H 1.585 0.013 . 494 51 51 ARG HG2 H 1.773 0.015 . 495 51 51 ARG HG3 H 1.893 0.006 . 496 51 51 ARG HD2 H 2.953 0.008 . 497 51 51 ARG HD3 H 2.595 0.017 . 498 51 51 ARG C C 177.748 0.019 . 499 51 51 ARG CA C 58.480 0.075 . 500 51 51 ARG CB C 31.158 0.044 . 501 51 51 ARG CG C 27.580 0.074 . 502 51 51 ARG CD C 43.396 0.010 . 503 51 51 ARG N N 115.832 0.106 . 504 52 52 SER H H 8.032 0.012 . 505 52 52 SER HA H 3.759 0.018 . 506 52 52 SER HB3 H 3.470 0.023 . 507 52 52 SER C C 174.149 0.025 . 508 52 52 SER CA C 58.883 0.012 . 509 52 52 SER CB C 66.744 0.026 . 510 52 52 SER N N 109.790 0.106 . 511 53 53 GLY H H 8.239 0.027 . 512 53 53 GLY HA2 H 4.130 0.014 . 513 53 53 GLY HA3 H 3.861 0.013 . 514 53 53 GLY C C 173.690 0.020 . 515 53 53 GLY CA C 46.093 0.165 . 516 53 53 GLY N N 112.524 0.116 . 517 54 54 ARG H H 8.309 0.059 . 518 54 54 ARG HA H 4.653 0.047 . 519 54 54 ARG HB2 H 1.851 0.011 . 520 54 54 ARG HB3 H 1.501 0.008 . 521 54 54 ARG HG2 H 1.681 0.010 . 522 54 54 ARG HG3 H 1.640 0.020 . 523 54 54 ARG HD2 H 3.270 0.033 . 524 54 54 ARG HD3 H 3.201 0.006 . 525 54 54 ARG C C 174.144 0.000 . 526 54 54 ARG CA C 54.660 0.031 . 527 54 54 ARG CB C 35.255 0.039 . 528 54 54 ARG CG C 26.103 0.013 . 529 54 54 ARG N N 119.453 0.090 . 530 55 55 ASN H H 8.154 0.011 . 531 55 55 ASN HA H 4.693 0.021 . 532 55 55 ASN HB2 H 2.625 0.012 . 533 55 55 ASN HB3 H 2.706 0.005 . 534 55 55 ASN HD21 H 6.701 0.008 . 535 55 55 ASN HD22 H 7.373 0.010 . 536 55 55 ASN C C 175.197 0.000 . 537 55 55 ASN CA C 51.681 0.105 . 538 55 55 ASN CB C 39.468 0.027 . 539 55 55 ASN N N 112.521 0.011 . 540 55 55 ASN ND2 N 110.648 0.005 . 541 56 56 THR H H 6.778 0.007 . 542 56 56 THR HA H 4.356 0.019 . 543 56 56 THR HB H 4.311 0.020 . 544 56 56 THR HG2 H 1.152 0.017 . 545 56 56 THR C C 172.477 0.052 . 546 56 56 THR CA C 59.438 0.118 . 547 56 56 THR CB C 70.636 0.015 . 548 56 56 THR CG2 C 21.425 0.000 . 549 56 56 THR N N 107.919 0.106 . 550 57 57 PHE H H 8.469 0.008 . 551 57 57 PHE HA H 4.725 0.012 . 552 57 57 PHE HB2 H 3.043 0.000 . 553 57 57 PHE HB3 H 3.044 0.012 . 554 57 57 PHE HD1 H 7.160 0.019 . 555 57 57 PHE HD2 H 7.160 0.019 . 556 57 57 PHE HE1 H 7.327 0.011 . 557 57 57 PHE HE2 H 7.327 0.011 . 558 57 57 PHE HZ H 6.376 0.006 . 559 57 57 PHE C C 174.241 0.008 . 560 57 57 PHE CA C 55.088 0.010 . 561 57 57 PHE CB C 43.506 0.048 . 562 57 57 PHE CD1 C 130.402 0.000 . 563 57 57 PHE CE2 C 132.081 0.003 . 564 57 57 PHE CZ C 128.817 0.004 . 565 57 57 PHE N N 117.789 0.039 . 566 58 58 PRO HA H 5.613 0.012 . 567 58 58 PRO HB2 H 1.843 0.009 . 568 58 58 PRO HB3 H 3.536 0.017 . 569 58 58 PRO HG2 H 1.886 0.008 . 570 58 58 PRO HG3 H 1.727 0.009 . 571 58 58 PRO HD3 H 3.863 0.005 . 572 58 58 PRO C C 177.062 0.000 . 573 58 58 PRO CA C 63.182 0.091 . 574 58 58 PRO CB C 36.461 0.072 . 575 58 58 PRO CG C 24.750 0.003 . 576 58 58 PRO CD C 50.589 0.009 . 577 59 59 GLN H H 8.041 0.011 . 578 59 59 GLN HA H 4.820 0.027 . 579 59 59 GLN HB3 H 1.968 0.020 . 580 59 59 GLN HE21 H 6.677 0.009 . 581 59 59 GLN HE22 H 7.213 0.017 . 582 59 59 GLN C C 175.655 0.027 . 583 59 59 GLN CA C 55.168 0.089 . 584 59 59 GLN CB C 31.479 0.000 . 585 59 59 GLN N N 112.113 0.020 . 586 59 59 GLN NE2 N 110.002 0.058 . 587 60 60 ILE H H 8.940 0.013 . 588 60 60 ILE HA H 4.958 0.012 . 589 60 60 ILE HB H 1.475 0.011 . 590 60 60 ILE HG12 H 0.745 0.009 . 591 60 60 ILE HG13 H 1.079 0.030 . 592 60 60 ILE HD1 H 0.608 0.004 . 593 60 60 ILE C C 174.350 0.019 . 594 60 60 ILE CA C 61.174 0.092 . 595 60 60 ILE CB C 40.828 0.011 . 596 60 60 ILE CG1 C 27.470 0.000 . 597 60 60 ILE CD1 C 13.666 0.011 . 598 60 60 ILE N N 123.134 0.094 . 599 61 61 PHE H H 9.645 0.013 . 600 61 61 PHE HA H 5.393 0.009 . 601 61 61 PHE HB2 H 3.046 0.016 . 602 61 61 PHE HB3 H 3.098 0.009 . 603 61 61 PHE HD1 H 7.167 0.008 . 604 61 61 PHE HD2 H 7.167 0.008 . 605 61 61 PHE HE1 H 7.377 0.021 . 606 61 61 PHE HE2 H 7.377 0.021 . 607 61 61 PHE C C 174.659 0.036 . 608 61 61 PHE CA C 56.646 0.088 . 609 61 61 PHE CB C 41.735 0.045 . 610 61 61 PHE CD1 C 132.202 0.004 . 611 61 61 PHE CE1 C 130.205 0.005 . 612 61 61 PHE N N 128.163 0.083 . 613 62 62 ILE H H 9.066 0.011 . 614 62 62 ILE HA H 4.630 0.011 . 615 62 62 ILE HB H 1.478 0.012 . 616 62 62 ILE HG12 H 1.133 0.010 . 617 62 62 ILE HG13 H 1.155 0.008 . 618 62 62 ILE HG2 H 0.712 0.011 . 619 62 62 ILE HD1 H 0.629 0.038 . 620 62 62 ILE C C 175.360 0.155 . 621 62 62 ILE CA C 61.008 0.086 . 622 62 62 ILE CB C 39.569 0.035 . 623 62 62 ILE CG1 C 27.110 0.009 . 624 62 62 ILE CG2 C 19.149 0.000 . 625 62 62 ILE N N 122.592 0.022 . 626 63 63 GLY H H 9.307 0.007 . 627 63 63 GLY HA2 H 3.952 0.021 . 628 63 63 GLY HA3 H 4.111 0.030 . 629 63 63 GLY C C 175.630 0.018 . 630 63 63 GLY CA C 47.253 0.146 . 631 63 63 GLY N N 116.263 0.035 . 632 64 64 SER H H 9.236 0.011 . 633 64 64 SER HA H 4.566 0.016 . 634 64 64 SER HB2 H 4.180 0.002 . 635 64 64 SER HB3 H 4.068 0.023 . 636 64 64 SER C C 173.891 0.000 . 637 64 64 SER CA C 59.071 0.108 . 638 64 64 SER CB C 63.895 0.018 . 639 64 64 SER N N 122.053 0.005 . 640 65 65 VAL H H 8.494 0.010 . 641 65 65 VAL HA H 4.077 0.011 . 642 65 65 VAL HB H 2.394 0.014 . 643 65 65 VAL HG1 H 0.739 0.012 . 644 65 65 VAL HG2 H 0.957 0.011 . 645 65 65 VAL C C 175.294 0.020 . 646 65 65 VAL CA C 62.735 0.083 . 647 65 65 VAL CB C 33.078 0.131 . 648 65 65 VAL CG1 C 20.612 0.033 . 649 65 65 VAL CG2 C 22.178 0.013 . 650 65 65 VAL N N 124.553 0.016 . 651 66 66 HIS H H 8.966 0.014 . 652 66 66 HIS HA H 4.362 0.021 . 653 66 66 HIS HB2 H 3.040 0.031 . 654 66 66 HIS HB3 H 3.173 0.016 . 655 66 66 HIS HD2 H 5.681 0.010 . 656 66 66 HIS HE1 H 7.565 0.007 . 657 66 66 HIS CA C 54.613 0.151 . 658 66 66 HIS CB C 30.941 0.063 . 659 66 66 HIS CD2 C 115.670 0.004 . 660 66 66 HIS CE1 C 137.843 0.002 . 661 66 66 HIS N N 128.159 0.101 . 662 67 67 VAL H H 8.214 0.011 . 663 67 67 VAL HA H 3.430 0.012 . 664 67 67 VAL HB H 1.558 0.017 . 665 67 67 VAL HG1 H 0.581 0.013 . 666 67 67 VAL HG2 H 0.724 0.029 . 667 67 67 VAL C C 174.677 0.175 . 668 67 67 VAL CA C 64.029 0.115 . 669 67 67 VAL CB C 32.426 0.079 . 670 67 67 VAL CG1 C 20.285 0.018 . 671 67 67 VAL CG2 C 22.439 0.003 . 672 67 67 VAL N N 130.151 0.033 . 673 68 68 GLY H H 6.436 0.012 . 674 68 68 GLY HA2 H 4.463 0.037 . 675 68 68 GLY HA3 H 3.156 0.034 . 676 68 68 GLY C C 173.023 0.000 . 677 68 68 GLY CA C 43.780 0.137 . 678 68 68 GLY N N 102.768 0.154 . 679 69 69 GLY H H 9.004 0.014 . 680 69 69 GLY HA2 H 4.670 0.030 . 681 69 69 GLY HA3 H 3.846 0.021 . 682 69 69 GLY C C 175.375 0.000 . 683 69 69 GLY CA C 43.923 0.078 . 684 69 69 GLY N N 110.061 0.022 . 685 70 70 SER H H 8.088 0.011 . 686 70 70 SER HA H 3.894 0.012 . 687 70 70 SER CA C 62.816 0.021 . 688 70 70 SER N N 113.592 0.018 . 689 71 71 ASP HA H 4.404 0.016 . 690 71 71 ASP HB2 H 2.626 0.000 . 691 71 71 ASP HB3 H 2.624 0.008 . 692 71 71 ASP C C 179.115 0.000 . 693 71 71 ASP CA C 57.610 0.047 . 694 71 71 ASP CB C 39.325 0.005 . 695 72 72 ASP H H 7.232 0.007 . 696 72 72 ASP HA H 4.346 0.011 . 697 72 72 ASP HB2 H 2.568 0.016 . 698 72 72 ASP HB3 H 2.583 0.015 . 699 72 72 ASP C C 177.816 0.000 . 700 72 72 ASP CA C 57.213 0.077 . 701 72 72 ASP CB C 41.409 0.025 . 702 72 72 ASP N N 119.325 0.104 . 703 73 73 LEU H H 7.789 0.012 . 704 73 73 LEU HA H 3.773 0.011 . 705 73 73 LEU HB2 H 1.323 0.014 . 706 73 73 LEU HB3 H 2.131 0.008 . 707 73 73 LEU HG H 1.794 0.017 . 708 73 73 LEU HD1 H 0.841 0.017 . 709 73 73 LEU HD2 H 0.831 0.012 . 710 73 73 LEU C C 177.957 0.018 . 711 73 73 LEU CA C 58.354 0.100 . 712 73 73 LEU CB C 42.176 0.051 . 713 73 73 LEU CG C 27.355 0.085 . 714 73 73 LEU CD1 C 25.001 0.000 . 715 73 73 LEU CD2 C 25.013 0.023 . 716 73 73 LEU N N 121.336 0.009 . 717 74 74 TYR H H 8.318 0.013 . 718 74 74 TYR HA H 3.749 0.024 . 719 74 74 TYR HB2 H 3.050 0.019 . 720 74 74 TYR HB3 H 2.986 0.012 . 721 74 74 TYR HD1 H 7.485 0.011 . 722 74 74 TYR HD2 H 7.485 0.011 . 723 74 74 TYR HE1 H 6.594 0.011 . 724 74 74 TYR HE2 H 6.594 0.011 . 725 74 74 TYR C C 178.275 0.083 . 726 74 74 TYR CA C 62.698 0.062 . 727 74 74 TYR CB C 37.511 0.013 . 728 74 74 TYR CD1 C 133.417 0.007 . 729 74 74 TYR CE1 C 117.575 0.003 . 730 74 74 TYR N N 116.570 0.015 . 731 75 75 ALA H H 8.082 0.011 . 732 75 75 ALA HA H 4.255 0.032 . 733 75 75 ALA HB H 1.547 0.011 . 734 75 75 ALA C C 180.162 0.025 . 735 75 75 ALA CA C 55.603 0.053 . 736 75 75 ALA CB C 17.629 0.032 . 737 75 75 ALA N N 122.593 0.017 . 738 76 76 LEU H H 7.389 0.009 . 739 76 76 LEU HA H 4.055 0.019 . 740 76 76 LEU HB2 H 0.998 0.009 . 741 76 76 LEU HB3 H 2.129 0.010 . 742 76 76 LEU HG H 1.898 0.016 . 743 76 76 LEU HD1 H 0.892 0.034 . 744 76 76 LEU HD2 H 0.833 0.024 . 745 76 76 LEU C C 179.538 0.000 . 746 76 76 LEU CA C 57.856 0.046 . 747 76 76 LEU CB C 42.677 0.009 . 748 76 76 LEU CG C 26.534 0.027 . 749 76 76 LEU CD1 C 23.717 0.000 . 750 76 76 LEU CD2 C 23.717 0.000 . 751 76 76 LEU N N 116.647 0.052 . 752 77 77 GLU H H 7.461 0.010 . 753 77 77 GLU HA H 4.597 0.026 . 754 77 77 GLU HB2 H 1.931 0.014 . 755 77 77 GLU HB3 H 1.911 0.014 . 756 77 77 GLU C C 179.674 0.000 . 757 77 77 GLU CA C 58.031 0.057 . 758 77 77 GLU CB C 28.117 0.012 . 759 77 77 GLU N N 121.342 0.011 . 760 78 78 ASP H H 8.650 0.011 . 761 78 78 ASP HA H 4.451 0.005 . 762 78 78 ASP HB2 H 2.786 0.017 . 763 78 78 ASP HB3 H 2.885 0.016 . 764 78 78 ASP C C 178.412 0.000 . 765 78 78 ASP CA C 57.470 0.167 . 766 78 78 ASP CB C 40.544 0.007 . 767 78 78 ASP N N 123.339 0.052 . 768 79 79 GLU H H 7.791 0.007 . 769 79 79 GLU HA H 4.332 0.008 . 770 79 79 GLU HB2 H 2.221 0.029 . 771 79 79 GLU HB3 H 2.024 0.007 . 772 79 79 GLU HG2 H 2.384 0.015 . 773 79 79 GLU HG3 H 2.539 0.016 . 774 79 79 GLU C C 176.861 0.011 . 775 79 79 GLU CA C 56.315 0.072 . 776 79 79 GLU CB C 30.701 0.029 . 777 79 79 GLU CG C 36.546 0.015 . 778 79 79 GLU N N 115.360 0.103 . 779 80 80 GLY H H 8.078 0.014 . 780 80 80 GLY HA2 H 4.120 0.000 . 781 80 80 GLY HA3 H 4.103 0.030 . 782 80 80 GLY C C 176.085 0.085 . 783 80 80 GLY CA C 46.241 0.191 . 784 80 80 GLY N N 108.851 0.110 . 785 81 81 LYS H H 8.216 0.011 . 786 81 81 LYS HA H 4.445 0.015 . 787 81 81 LYS HB2 H 1.579 0.022 . 788 81 81 LYS HB3 H 1.996 0.011 . 789 81 81 LYS HG2 H 1.406 0.000 . 790 81 81 LYS HG3 H 1.395 0.007 . 791 81 81 LYS HD2 H 1.637 0.000 . 792 81 81 LYS HD3 H 1.647 0.017 . 793 81 81 LYS HE2 H 2.984 0.004 . 794 81 81 LYS HE3 H 2.973 0.013 . 795 81 81 LYS C C 176.789 0.048 . 796 81 81 LYS CA C 56.568 0.095 . 797 81 81 LYS CB C 36.004 0.005 . 798 81 81 LYS CG C 26.588 0.031 . 799 81 81 LYS CD C 26.809 0.013 . 800 81 81 LYS CE C 42.697 0.000 . 801 81 81 LYS N N 116.858 0.117 . 802 82 82 LEU H H 7.516 0.012 . 803 82 82 LEU HA H 4.041 0.020 . 804 82 82 LEU HB2 H 1.043 0.016 . 805 82 82 LEU HB3 H 2.226 0.021 . 806 82 82 LEU HG H 1.510 0.015 . 807 82 82 LEU HD1 H 0.810 0.016 . 808 82 82 LEU HD2 H 0.806 0.010 . 809 82 82 LEU C C 177.466 0.005 . 810 82 82 LEU CA C 57.497 0.145 . 811 82 82 LEU CB C 40.489 0.069 . 812 82 82 LEU CG C 27.428 0.012 . 813 82 82 LEU CD1 C 23.791 0.001 . 814 82 82 LEU CD2 C 23.905 0.093 . 815 82 82 LEU N N 122.543 0.006 . 816 83 83 ASP H H 8.662 0.012 . 817 83 83 ASP HA H 4.306 0.016 . 818 83 83 ASP HB2 H 2.620 0.004 . 819 83 83 ASP HB3 H 2.645 0.018 . 820 83 83 ASP C C 178.744 0.020 . 821 83 83 ASP CA C 58.738 0.069 . 822 83 83 ASP CB C 39.954 0.013 . 823 83 83 ASP N N 119.643 0.015 . 824 84 84 SER H H 8.425 0.011 . 825 84 84 SER HA H 4.266 0.013 . 826 84 84 SER HB2 H 3.956 0.000 . 827 84 84 SER HB3 H 3.946 0.023 . 828 84 84 SER C C 177.581 0.000 . 829 84 84 SER CA C 61.483 0.093 . 830 84 84 SER CB C 62.667 0.054 . 831 84 84 SER N N 113.208 0.100 . 832 85 85 LEU H H 7.577 0.010 . 833 85 85 LEU HA H 4.355 0.010 . 834 85 85 LEU HB2 H 1.575 0.021 . 835 85 85 LEU HB3 H 1.989 0.013 . 836 85 85 LEU HG H 1.445 0.014 . 837 85 85 LEU HD1 H 0.783 0.039 . 838 85 85 LEU C C 178.692 0.012 . 839 85 85 LEU CA C 58.409 0.064 . 840 85 85 LEU CB C 41.515 0.021 . 841 85 85 LEU CG C 27.187 0.075 . 842 85 85 LEU CD1 C 23.607 0.000 . 843 85 85 LEU N N 126.393 0.091 . 844 86 86 LEU H H 8.406 0.012 . 845 86 86 LEU HA H 3.883 0.008 . 846 86 86 LEU HB2 H 1.534 0.018 . 847 86 86 LEU HB3 H 2.065 0.021 . 848 86 86 LEU HG H 1.670 0.016 . 849 86 86 LEU HD1 H 0.806 0.012 . 850 86 86 LEU HD2 H 0.796 0.010 . 851 86 86 LEU C C 177.470 0.053 . 852 86 86 LEU CA C 57.781 0.101 . 853 86 86 LEU CB C 41.802 0.071 . 854 86 86 LEU CD1 C 26.342 0.006 . 855 86 86 LEU CD2 C 26.341 0.000 . 856 86 86 LEU N N 117.833 0.024 . 857 87 87 LYS H H 7.548 0.010 . 858 87 87 LYS HA H 4.389 0.013 . 859 87 87 LYS HB2 H 1.964 0.023 . 860 87 87 LYS HB3 H 1.982 0.022 . 861 87 87 LYS HG2 H 1.637 0.009 . 862 87 87 LYS HG3 H 1.485 0.013 . 863 87 87 LYS HD2 H 1.635 0.027 . 864 87 87 LYS HD3 H 1.731 0.027 . 865 87 87 LYS HE2 H 2.983 0.012 . 866 87 87 LYS HE3 H 2.983 0.012 . 867 87 87 LYS C C 178.282 0.071 . 868 87 87 LYS CA C 58.334 0.064 . 869 87 87 LYS CB C 33.913 0.026 . 870 87 87 LYS CG C 25.356 0.122 . 871 87 87 LYS CD C 28.301 0.002 . 872 87 87 LYS CE C 42.180 0.000 . 873 87 87 LYS N N 113.997 0.053 . 874 88 88 THR H H 8.178 0.011 . 875 88 88 THR HA H 4.545 0.026 . 876 88 88 THR HB H 4.243 0.013 . 877 88 88 THR HG2 H 1.310 0.013 . 878 88 88 THR C C 176.566 0.065 . 879 88 88 THR CA C 62.396 0.061 . 880 88 88 THR CB C 72.438 0.019 . 881 88 88 THR CG2 C 21.013 0.000 . 882 88 88 THR N N 106.050 0.111 . 883 89 89 GLY H H 9.153 0.012 . 884 89 89 GLY HA2 H 3.676 0.009 . 885 89 89 GLY HA3 H 4.252 0.012 . 886 89 89 GLY C C 171.985 0.022 . 887 89 89 GLY CA C 46.816 0.113 . 888 89 89 GLY N N 112.811 0.128 . 889 90 90 LYS H H 7.940 0.011 . 890 90 90 LYS HA H 4.510 0.010 . 891 90 90 LYS HB2 H 1.599 0.015 . 892 90 90 LYS HB3 H 1.714 0.027 . 893 90 90 LYS HG2 H 1.324 0.011 . 894 90 90 LYS HG3 H 1.314 0.010 . 895 90 90 LYS HD2 H 1.391 0.002 . 896 90 90 LYS HD3 H 1.396 0.011 . 897 90 90 LYS HE2 H 2.970 0.004 . 898 90 90 LYS HE3 H 2.977 0.009 . 899 90 90 LYS C C 174.330 0.046 . 900 90 90 LYS CA C 54.609 0.154 . 901 90 90 LYS CB C 35.701 0.060 . 902 90 90 LYS CG C 24.321 0.118 . 903 90 90 LYS CD C 27.150 0.043 . 904 90 90 LYS CE C 43.571 0.035 . 905 90 90 LYS N N 117.650 0.064 . 906 91 91 LEU H H 8.501 0.009 . 907 91 91 LEU HA H 4.469 0.008 . 908 91 91 LEU HB2 H 1.515 0.016 . 909 91 91 LEU HB3 H 1.669 0.019 . 910 91 91 LEU HG H 1.603 0.008 . 911 91 91 LEU HD1 H 0.936 0.011 . 912 91 91 LEU HD2 H 0.942 0.017 . 913 91 91 LEU C C 175.848 0.062 . 914 91 91 LEU CA C 54.600 0.107 . 915 91 91 LEU CB C 43.011 0.062 . 916 91 91 LEU CG C 27.132 0.114 . 917 91 91 LEU CD1 C 25.059 0.008 . 918 91 91 LEU CD2 C 25.055 0.000 . 919 91 91 LEU N N 123.149 0.006 . 920 92 92 ILE H H 7.638 0.011 . 921 92 92 ILE HA H 4.078 0.009 . 922 92 92 ILE HB H 1.833 0.009 . 923 92 92 ILE HG2 H 0.887 0.008 . 924 92 92 ILE HD1 H 0.885 0.005 . 925 92 92 ILE C C 180.814 0.000 . 926 92 92 ILE CA C 62.866 0.029 . 927 92 92 ILE CB C 39.757 0.029 . 928 92 92 ILE CG2 C 17.948 0.018 . 929 92 92 ILE CD1 C 13.602 0.013 . 930 92 92 ILE N N 126.852 0.056 . stop_ save_