data_25744 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure and dynamics of the resuscitation promoting factor RpfC catalytic domain ; _BMRB_accession_number 25744 _BMRB_flat_file_name bmr25744.str _Entry_type original _Submission_date 2015-08-07 _Accession_date 2015-08-07 _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 Maione Vincenzo . . 2 Russo Luigi . . 3 Isernia Carla . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 380 "13C chemical shifts" 227 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-05 update BMRB 'update entry citation' 2015-11-17 original author 'original release' stop_ _Original_release_date 2015-11-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure and Dynamics of the Resuscitation Promoting Factor RpfC Catalytic Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26576056 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maione Vincenzo . . 2 Ruggiero Alessia . . 3 Russo Luigi . . 4 'De Simone' Alfonso . . 5 Pedone Paolo Vincenzo . 6 Malgieri Gaetano . . 7 Berisio Rita . . 8 Isernia Carla . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 10 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0142807 _Page_last e0142807 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RpfC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8180.004 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GAMGPSPNWDAVAQCESGGN WAANTGNGKYGGLQFKPATW AAFGGVGNPAAASREQQIAV ANRVLAEQGLDAWPTCGAAS GL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 PRO 6 SER 7 PRO 8 ASN 9 TRP 10 ASP 11 ALA 12 VAL 13 ALA 14 GLN 15 CYS 16 GLU 17 SER 18 GLY 19 GLY 20 ASN 21 TRP 22 ALA 23 ALA 24 ASN 25 THR 26 GLY 27 ASN 28 GLY 29 LYS 30 TYR 31 GLY 32 GLY 33 LEU 34 GLN 35 PHE 36 LYS 37 PRO 38 ALA 39 THR 40 TRP 41 ALA 42 ALA 43 PHE 44 GLY 45 GLY 46 VAL 47 GLY 48 ASN 49 PRO 50 ALA 51 ALA 52 ALA 53 SER 54 ARG 55 GLU 56 GLN 57 GLN 58 ILE 59 ALA 60 VAL 61 ALA 62 ASN 63 ARG 64 VAL 65 LEU 66 ALA 67 GLU 68 GLN 69 GLY 70 LEU 71 ASP 72 ALA 73 TRP 74 PRO 75 THR 76 CYS 77 GLY 78 ALA 79 ALA 80 SER 81 GLY 82 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis Rv1884c 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 $entity 'recombinant technology' . Escherichia coli . pETM-11 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 $entity 1 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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' 0.15 . M pH 6.9 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 GLY H H 8.067 0.020 1 2 4 4 GLY HA2 H 4.053 0.020 2 3 4 4 GLY HA3 H 3.955 0.020 2 4 4 4 GLY CA C 44.519 0.3 1 5 4 4 GLY N N 110.205 0.3 1 6 5 5 PRO HA H 4.342 0.020 1 7 5 5 PRO HB2 H 2.138 0.020 2 8 5 5 PRO HB3 H 1.713 0.020 2 9 5 5 PRO HG2 H 1.886 0.020 1 10 5 5 PRO HG3 H 1.886 0.020 1 11 5 5 PRO HD2 H 3.494 0.020 1 12 5 5 PRO HD3 H 3.494 0.020 1 13 5 5 PRO CA C 63.030 0.3 1 14 5 5 PRO CB C 32.458 0.3 1 15 5 5 PRO CG C 27.213 0.3 1 16 5 5 PRO CD C 49.778 0.3 1 17 6 6 SER H H 8.304 0.020 1 18 6 6 SER HA H 4.612 0.020 1 19 6 6 SER HB2 H 3.769 0.020 2 20 6 6 SER HB3 H 3.662 0.020 2 21 6 6 SER CA C 56.015 0.3 1 22 6 6 SER CB C 63.363 0.3 1 23 6 6 SER N N 116.630 0.3 1 24 7 7 PRO HA H 3.807 0.020 1 25 7 7 PRO HB2 H 1.064 0.020 2 26 7 7 PRO HB3 H 1.064 0.020 2 27 7 7 PRO HG2 H 1.495 0.020 1 28 7 7 PRO HG3 H 1.495 0.020 1 29 7 7 PRO HD2 H 3.546 0.020 2 30 7 7 PRO HD3 H 3.483 0.020 2 31 7 7 PRO CA C 62.430 0.3 1 32 7 7 PRO CB C 30.960 0.3 1 33 7 7 PRO CG C 27.438 0.3 1 34 7 7 PRO CD C 50.683 0.3 1 35 8 8 ASN H H 8.667 0.020 1 36 8 8 ASN HA H 4.600 0.020 1 37 8 8 ASN HB2 H 3.084 0.020 2 38 8 8 ASN HB3 H 2.539 0.020 2 39 8 8 ASN CA C 50.800 0.3 1 40 8 8 ASN CB C 36.222 0.3 1 41 8 8 ASN N N 120.122 0.3 1 42 9 9 TRP H H 7.691 0.020 1 43 9 9 TRP HA H 4.317 0.020 1 44 9 9 TRP HB2 H 3.224 0.020 2 45 9 9 TRP HB3 H 2.987 0.020 2 46 9 9 TRP HD1 H 7.247 0.020 1 47 9 9 TRP HE1 H 9.925 0.020 1 48 9 9 TRP HE3 H 7.451 0.020 1 49 9 9 TRP HZ2 H 7.144 0.020 1 50 9 9 TRP HZ3 H 6.632 0.020 1 51 9 9 TRP HH2 H 6.788 0.020 1 52 9 9 TRP CA C 59.215 0.3 1 53 9 9 TRP CB C 30.780 0.3 1 54 9 9 TRP CD1 C 131.209 0.3 1 55 9 9 TRP CE3 C 123.440 0.3 1 56 9 9 TRP CZ2 C 117.444 0.3 1 57 9 9 TRP CZ3 C 126.792 0.3 1 58 9 9 TRP CH2 C 122.580 0.3 1 59 9 9 TRP N N 123.684 0.3 1 60 10 10 ASP H H 8.320 0.020 1 61 10 10 ASP HA H 4.593 0.020 1 62 10 10 ASP HB2 H 2.695 0.020 2 63 10 10 ASP HB3 H 2.559 0.020 2 64 10 10 ASP CA C 58.622 0.3 1 65 10 10 ASP CB C 40.844 0.3 1 66 10 10 ASP N N 118.132 0.3 1 67 11 11 ALA H H 7.395 0.020 1 68 11 11 ALA HA H 4.041 0.020 1 69 11 11 ALA HB H 1.206 0.020 1 70 11 11 ALA CA C 54.593 0.3 1 71 11 11 ALA CB C 18.681 0.3 1 72 11 11 ALA N N 124.299 0.3 1 73 12 12 VAL H H 7.464 0.020 1 74 12 12 VAL HA H 3.328 0.020 1 75 12 12 VAL HB H 1.936 0.020 1 76 12 12 VAL HG1 H 0.596 0.020 2 77 12 12 VAL HG2 H 0.269 0.020 2 78 12 12 VAL CA C 66.682 0.3 1 79 12 12 VAL CB C 31.481 0.3 1 80 12 12 VAL CG1 C 21.288 0.3 1 81 12 12 VAL CG2 C 20.450 0.3 1 82 12 12 VAL N N 120.997 0.3 1 83 13 13 ALA H H 8.523 0.020 1 84 13 13 ALA HA H 3.854 0.020 1 85 13 13 ALA HB H 0.489 0.020 1 86 13 13 ALA CA C 54.711 0.3 1 87 13 13 ALA CB C 18.918 0.3 1 88 13 13 ALA N N 121.205 0.3 1 89 14 14 GLN H H 8.046 0.020 1 90 14 14 GLN HA H 3.507 0.020 1 91 14 14 GLN HB2 H 2.050 0.020 2 92 14 14 GLN HB3 H 1.974 0.020 2 93 14 14 GLN HG2 H 2.340 0.020 2 94 14 14 GLN HG3 H 2.197 0.020 2 95 14 14 GLN CA C 58.978 0.3 1 96 14 14 GLN CB C 27.689 0.3 1 97 14 14 GLN CG C 33.018 0.3 1 98 14 14 GLN N N 120.926 0.3 1 99 15 15 CYS H H 7.108 0.020 1 100 15 15 CYS HA H 4.130 0.020 1 101 15 15 CYS HB2 H 3.230 0.020 2 102 15 15 CYS HB3 H 2.948 0.020 2 103 15 15 CYS CA C 59.334 0.3 1 104 15 15 CYS CB C 35.748 0.3 1 105 15 15 CYS N N 118.916 0.3 1 106 16 16 GLU H H 8.776 0.020 1 107 16 16 GLU HA H 4.020 0.020 1 108 16 16 GLU HB2 H 1.809 0.020 2 109 16 16 GLU HB3 H 1.654 0.020 2 110 16 16 GLU HG2 H 2.138 0.020 2 111 16 16 GLU HG3 H 1.823 0.020 2 112 16 16 GLU CA C 58.978 0.3 1 113 16 16 GLU CB C 30.051 0.3 1 114 16 16 GLU CG C 36.055 0.3 1 115 16 16 GLU N N 120.227 0.3 1 116 17 17 SER H H 8.467 0.020 1 117 17 17 SER HA H 4.551 0.020 1 118 17 17 SER HB2 H 3.956 0.020 1 119 17 17 SER HB3 H 3.956 0.020 1 120 17 17 SER CA C 57.771 0.3 1 121 17 17 SER CB C 66.563 0.3 1 122 17 17 SER N N 109.577 0.3 1 123 18 18 GLY H H 7.598 0.020 1 124 18 18 GLY HA2 H 3.935 0.020 1 125 18 18 GLY HA3 H 3.935 0.020 1 126 18 18 GLY CA C 46.652 0.3 1 127 18 18 GLY N N 113.669 0.3 1 128 19 19 GLY H H 7.476 0.020 1 129 19 19 GLY HA2 H 3.867 0.020 2 130 19 19 GLY HA3 H 2.715 0.020 2 131 19 19 GLY CA C 45.467 0.3 1 132 19 19 GLY N N 106.884 0.3 1 133 20 20 ASN H H 6.580 0.020 1 134 20 20 ASN HA H 4.764 0.020 1 135 20 20 ASN HB2 H 2.766 0.020 2 136 20 20 ASN HB3 H 2.540 0.020 2 137 20 20 ASN CA C 50.445 0.3 1 138 20 20 ASN CB C 38.510 0.3 1 139 20 20 ASN N N 116.428 0.3 1 140 21 21 TRP H H 8.262 0.020 1 141 21 21 TRP HA H 3.794 0.020 1 142 21 21 TRP HB2 H 3.380 0.020 2 143 21 21 TRP HB3 H 3.014 0.020 2 144 21 21 TRP HD1 H 7.397 0.020 1 145 21 21 TRP HE3 H 7.636 0.020 1 146 21 21 TRP HZ2 H 7.531 0.020 1 147 21 21 TRP HZ3 H 7.135 0.020 1 148 21 21 TRP HH2 H 6.617 0.020 1 149 21 21 TRP CA C 60.400 0.3 1 150 21 21 TRP CB C 27.689 0.3 1 151 21 21 TRP CD1 C 131.163 0.3 1 152 21 21 TRP CE3 C 122.370 0.3 1 153 21 21 TRP CZ2 C 118.031 0.3 1 154 21 21 TRP CZ3 C 124.083 0.3 1 155 21 21 TRP CH2 C 128.215 0.3 1 156 21 21 TRP N N 124.313 0.3 1 157 22 22 ALA H H 7.668 0.020 1 158 22 22 ALA HA H 5.226 0.020 1 159 22 22 ALA HB H 1.338 0.020 1 160 22 22 ALA CA C 50.208 0.3 1 161 22 22 ALA CB C 19.037 0.3 1 162 22 22 ALA N N 120.192 0.3 1 163 23 23 ALA H H 6.929 0.020 1 164 23 23 ALA HA H 3.707 0.020 1 165 23 23 ALA HB H 1.224 0.020 1 166 23 23 ALA CA C 54.711 0.3 1 167 23 23 ALA CB C 18.701 0.3 1 168 23 23 ALA N N 121.314 0.3 1 169 24 24 ASN H H 8.678 0.020 1 170 24 24 ASN HA H 4.630 0.020 1 171 24 24 ASN HB2 H 2.869 0.020 2 172 24 24 ASN HB3 H 2.674 0.020 2 173 24 24 ASN CA C 52.459 0.3 1 174 24 24 ASN CB C 37.170 0.3 1 175 24 24 ASN N N 119.494 0.3 1 176 25 25 THR H H 9.174 0.020 1 177 25 25 THR HA H 4.240 0.020 1 178 25 25 THR HB H 4.407 0.020 1 179 25 25 THR HG2 H 1.057 0.020 1 180 25 25 THR CA C 61.941 0.3 1 181 25 25 THR CB C 69.171 0.3 1 182 25 25 THR CG2 C 21.195 0.3 1 183 25 25 THR N N 113.697 0.3 1 184 26 26 GLY H H 8.381 0.020 1 185 26 26 GLY HA2 H 4.180 0.020 2 186 26 26 GLY HA3 H 3.809 0.020 2 187 26 26 GLY CA C 45.822 0.3 1 188 26 26 GLY N N 110.554 0.3 1 189 27 27 ASN H H 7.718 0.020 1 190 27 27 ASN HA H 4.541 0.020 1 191 27 27 ASN HB2 H 3.089 0.020 2 192 27 27 ASN HB3 H 2.498 0.020 2 193 27 27 ASN CA C 51.985 0.3 1 194 27 27 ASN CB C 37.436 0.3 1 195 27 27 ASN N N 118.272 0.3 1 196 28 28 GLY H H 8.287 0.020 1 197 28 28 GLY HA2 H 3.956 0.020 2 198 28 28 GLY HA3 H 3.470 0.020 2 199 28 28 GLY CA C 45.348 0.3 1 200 28 28 GLY N N 108.669 0.3 1 201 29 29 LYS H H 7.256 0.020 1 202 29 29 LYS HA H 4.666 0.020 1 203 29 29 LYS HB2 H 1.152 0.020 2 204 29 29 LYS HB3 H 0.756 0.020 2 205 29 29 LYS HG2 H 0.952 0.020 1 206 29 29 LYS HG3 H 0.952 0.020 1 207 29 29 LYS HE2 H 2.789 0.020 1 208 29 29 LYS HE3 H 2.789 0.020 1 209 29 29 LYS CA C 54.119 0.3 1 210 29 29 LYS CB C 35.184 0.3 1 211 29 29 LYS CG C 24.957 0.3 1 212 29 29 LYS CD C 28.531 0.3 1 213 29 29 LYS CE C 41.887 0.3 1 214 29 29 LYS N N 116.881 0.3 1 215 30 30 TYR H H 8.421 0.020 1 216 30 30 TYR HA H 4.956 0.020 1 217 30 30 TYR HB2 H 2.863 0.020 2 218 30 30 TYR HB3 H 2.135 0.020 2 219 30 30 TYR HD1 H 6.881 0.020 1 220 30 30 TYR HD2 H 6.881 0.020 1 221 30 30 TYR HE1 H 6.620 0.020 1 222 30 30 TYR HE2 H 6.620 0.020 1 223 30 30 TYR CA C 58.148 0.3 1 224 30 30 TYR CB C 44.163 0.3 1 225 30 30 TYR CD1 C 135.866 0.3 1 226 30 30 TYR CD2 C 135.866 0.3 1 227 30 30 TYR CE1 C 121.110 0.3 1 228 30 30 TYR CE2 C 121.110 0.3 1 229 30 30 TYR N N 115.548 0.3 1 230 31 31 GLY H H 9.969 0.020 1 231 31 31 GLY HA2 H 4.031 0.020 1 232 31 31 GLY HA3 H 4.031 0.020 1 233 31 31 GLY CA C 44.767 0.3 1 234 31 31 GLY N N 110.774 0.3 1 235 32 32 GLY H H 9.008 0.020 1 236 32 32 GLY HA2 H 3.611 0.020 2 237 32 32 GLY HA3 H 2.290 0.020 2 238 32 32 GLY CA C 46.193 0.3 1 239 32 32 GLY N N 109.262 0.3 1 240 33 33 LEU H H 7.843 0.020 1 241 33 33 LEU HA H 3.984 0.020 1 242 33 33 LEU HB2 H 1.471 0.020 2 243 33 33 LEU HB3 H 1.229 0.020 2 244 33 33 LEU HG H 0.504 0.020 1 245 33 33 LEU HD1 H 0.500 0.020 2 246 33 33 LEU HD2 H 0.442 0.020 2 247 33 33 LEU CA C 52.815 0.3 1 248 33 33 LEU CB C 41.556 0.3 1 249 33 33 LEU CG C 26.969 0.3 1 250 33 33 LEU CD1 C 23.168 0.3 1 251 33 33 LEU CD2 C 21.906 0.3 1 252 33 33 LEU N N 115.269 0.3 1 253 34 34 GLN H H 7.321 0.020 1 254 34 34 GLN HA H 3.153 0.020 1 255 34 34 GLN HB2 H 2.082 0.020 2 256 34 34 GLN HB3 H 1.703 0.020 2 257 34 34 GLN HG2 H 2.179 0.020 1 258 34 34 GLN HG3 H 2.179 0.020 1 259 34 34 GLN CA C 55.304 0.3 1 260 34 34 GLN CB C 27.333 0.3 1 261 34 34 GLN CG C 35.393 0.3 1 262 34 34 GLN N N 112.176 0.3 1 263 35 35 PHE H H 7.708 0.020 1 264 35 35 PHE HA H 4.352 0.020 1 265 35 35 PHE HB2 H 3.085 0.020 2 266 35 35 PHE HB3 H 2.468 0.020 2 267 35 35 PHE HD1 H 7.571 0.020 1 268 35 35 PHE HD2 H 7.571 0.020 1 269 35 35 PHE HE1 H 7.420 0.020 1 270 35 35 PHE HE2 H 7.420 0.020 1 271 35 35 PHE CA C 59.334 0.3 1 272 35 35 PHE CB C 41.793 0.3 1 273 35 35 PHE CD1 C 135.409 0.3 1 274 35 35 PHE CD2 C 135.409 0.3 1 275 35 35 PHE CE1 C 134.551 0.3 1 276 35 35 PHE CE2 C 134.551 0.3 1 277 35 35 PHE N N 116.246 0.3 1 278 36 36 LYS H H 9.110 0.020 1 279 36 36 LYS HA H 5.006 0.020 1 280 36 36 LYS HB2 H 2.153 0.020 2 281 36 36 LYS HB3 H 1.872 0.020 2 282 36 36 LYS HG2 H 1.713 0.020 2 283 36 36 LYS HG3 H 1.517 0.020 2 284 36 36 LYS HD2 H 1.710 0.020 1 285 36 36 LYS HD3 H 1.710 0.020 1 286 36 36 LYS HE2 H 2.950 0.020 1 287 36 36 LYS HE3 H 2.950 0.020 1 288 36 36 LYS CA C 54.711 0.3 1 289 36 36 LYS CB C 32.193 0.3 1 290 36 36 LYS CG C 26.172 0.3 1 291 36 36 LYS CD C 29.686 0.3 1 292 36 36 LYS CE C 41.915 0.3 1 293 36 36 LYS N N 122.039 0.3 1 294 37 37 PRO HA H 4.033 0.020 1 295 37 37 PRO HB2 H 2.293 0.020 2 296 37 37 PRO HB3 H 2.025 0.020 2 297 37 37 PRO HG2 H 2.321 0.020 2 298 37 37 PRO HG3 H 1.816 0.020 2 299 37 37 PRO HD2 H 4.237 0.020 2 300 37 37 PRO HD3 H 4.040 0.020 2 301 37 37 PRO CA C 66.626 0.3 1 302 37 37 PRO CB C 32.234 0.3 1 303 37 37 PRO CG C 28.937 0.3 1 304 37 37 PRO CD C 50.966 0.3 1 305 39 39 THR H H 7.046 0.020 1 306 39 39 THR HA H 4.077 0.020 1 307 39 39 THR HB H 4.379 0.020 1 308 39 39 THR HG2 H 1.334 0.020 1 309 39 39 THR CA C 65.971 0.3 1 310 39 39 THR CB C 69.550 0.3 1 311 39 39 THR CG2 C 22.552 0.3 1 312 39 39 THR N N 115.976 0.3 1 313 40 40 TRP H H 7.810 0.020 1 314 40 40 TRP HA H 3.727 0.020 1 315 40 40 TRP HB2 H 3.324 0.020 2 316 40 40 TRP HB3 H 2.688 0.020 2 317 40 40 TRP HD1 H 7.023 0.020 1 318 40 40 TRP HE3 H 5.873 0.020 1 319 40 40 TRP HZ2 H 7.227 0.020 1 320 40 40 TRP HZ3 H 6.561 0.020 1 321 40 40 TRP HH2 H 6.739 0.020 1 322 40 40 TRP CA C 60.163 0.3 1 323 40 40 TRP CB C 30.317 0.3 1 324 40 40 TRP CD1 C 131.249 0.3 1 325 40 40 TRP CE3 C 123.637 0.3 1 326 40 40 TRP CZ2 C 117.398 0.3 1 327 40 40 TRP CZ3 C 126.802 0.3 1 328 40 40 TRP CH2 C 124.107 0.3 1 329 40 40 TRP N N 120.053 0.3 1 330 41 41 ALA H H 8.117 0.020 1 331 41 41 ALA HA H 4.058 0.020 1 332 41 41 ALA HB H 1.397 0.020 1 333 41 41 ALA CA C 54.119 0.3 1 334 41 41 ALA CB C 18.800 0.3 1 335 41 41 ALA N N 117.049 0.3 1 336 42 42 ALA H H 7.678 0.020 1 337 42 42 ALA HA H 3.882 0.020 1 338 42 42 ALA HB H 1.294 0.020 1 339 42 42 ALA CA C 53.408 0.3 1 340 42 42 ALA CB C 18.020 0.3 1 341 42 42 ALA N N 120.416 0.3 1 342 43 43 PHE H H 7.044 0.020 1 343 43 43 PHE HA H 4.439 0.020 1 344 43 43 PHE HB2 H 3.326 0.020 2 345 43 43 PHE HB3 H 2.280 0.020 2 346 43 43 PHE HD1 H 7.411 0.020 1 347 43 43 PHE HD2 H 7.411 0.020 1 348 43 43 PHE HE1 H 7.163 0.020 1 349 43 43 PHE HE2 H 7.163 0.020 1 350 43 43 PHE CA C 57.911 0.3 1 351 43 43 PHE CB C 38.711 0.3 1 352 43 43 PHE CD1 C 135.645 0.3 1 353 43 43 PHE CD2 C 135.645 0.3 1 354 43 43 PHE CE1 C 131.608 0.3 1 355 43 43 PHE CE2 C 131.608 0.3 1 356 43 43 PHE N N 113.805 0.3 1 357 44 44 GLY H H 7.099 0.020 1 358 44 44 GLY HA2 H 3.793 0.020 2 359 44 44 GLY HA3 H 3.442 0.020 2 360 44 44 GLY CA C 45.963 0.3 1 361 44 44 GLY N N 104.034 0.3 1 362 45 45 GLY H H 8.015 0.020 1 363 45 45 GLY HA2 H 2.584 0.020 2 364 45 45 GLY HA3 H 2.558 0.020 2 365 45 45 GLY CA C 44.622 0.3 1 366 45 45 GLY N N 110.240 0.3 1 367 46 46 VAL H H 7.854 0.020 1 368 46 46 VAL HA H 4.236 0.020 1 369 46 46 VAL HB H 1.833 0.020 1 370 46 46 VAL HG1 H 0.785 0.020 2 371 46 46 VAL HG2 H 0.741 0.020 2 372 46 46 VAL CA C 60.910 0.3 1 373 46 46 VAL CB C 34.444 0.3 1 374 46 46 VAL CG1 C 20.462 0.3 1 375 46 46 VAL CG2 C 20.862 0.3 1 376 46 46 VAL N N 122.532 0.3 1 377 47 47 GLY HA2 H 3.893 0.020 2 378 47 47 GLY HA3 H 3.744 0.020 2 379 47 47 GLY CA C 45.230 0.3 1 380 47 47 GLY N N 114.605 0.3 1 381 48 48 ASN H H 8.500 0.020 1 382 48 48 ASN HA H 4.083 0.020 1 383 48 48 ASN HB2 H 2.508 0.020 2 384 48 48 ASN HB3 H 2.082 0.020 2 385 48 48 ASN CA C 57.494 0.3 1 386 48 48 ASN CB C 31.011 0.3 1 387 48 48 ASN N N 121.458 0.3 1 388 49 49 PRO HA H 2.839 0.020 1 389 49 49 PRO HB2 H 1.041 0.020 2 390 49 49 PRO HB3 H 0.535 0.020 2 391 49 49 PRO HG2 H 1.040 0.020 2 392 49 49 PRO HG3 H -0.048 0.020 2 393 49 49 PRO HD2 H 3.180 0.020 2 394 49 49 PRO HD3 H 2.641 0.020 2 395 49 49 PRO CA C 64.978 0.3 1 396 49 49 PRO CB C 30.885 0.3 1 397 49 49 PRO CG C 24.890 0.3 1 398 49 49 PRO CD C 49.388 0.3 1 399 50 50 ALA H H 7.787 0.020 1 400 50 50 ALA HA H 4.135 0.020 1 401 50 50 ALA HB H 1.325 0.020 1 402 50 50 ALA CA C 53.171 0.3 1 403 50 50 ALA CB C 18.404 0.3 1 404 50 50 ALA N N 110.593 0.3 1 405 51 51 ALA H H 7.436 0.020 1 406 51 51 ALA HA H 4.349 0.020 1 407 51 51 ALA HB H 1.364 0.020 1 408 51 51 ALA CA C 51.037 0.3 1 409 51 51 ALA CB C 19.507 0.3 1 410 51 51 ALA N N 118.962 0.3 1 411 52 52 ALA H H 7.080 0.020 1 412 52 52 ALA HA H 4.520 0.020 1 413 52 52 ALA HB H 1.713 0.020 1 414 52 52 ALA CA C 50.682 0.3 1 415 52 52 ALA CB C 20.654 0.3 1 416 52 52 ALA N N 122.852 0.3 1 417 53 53 SER H H 8.916 0.020 1 418 53 53 SER HA H 4.255 0.020 1 419 53 53 SER HB2 H 4.260 0.020 2 420 53 53 SER HB3 H 4.002 0.020 2 421 53 53 SER CA C 57.437 0.3 1 422 53 53 SER CB C 64.914 0.3 1 423 53 53 SER N N 119.459 0.3 1 424 54 54 ARG H H 8.791 0.020 1 425 54 54 ARG HA H 3.183 0.020 1 426 54 54 ARG HB2 H 0.906 0.020 1 427 54 54 ARG HB3 H 0.906 0.020 1 428 54 54 ARG HG2 H 0.334 0.020 1 429 54 54 ARG HG3 H 0.334 0.020 1 430 54 54 ARG HD2 H 2.115 0.020 1 431 54 54 ARG HD3 H 2.115 0.020 1 432 54 54 ARG CA C 59.334 0.3 1 433 54 54 ARG CB C 29.111 0.3 1 434 54 54 ARG CG C 25.685 0.3 1 435 54 54 ARG CD C 42.945 0.3 1 436 54 54 ARG N N 122.357 0.3 1 437 55 55 GLU H H 8.214 0.020 1 438 55 55 GLU HA H 3.562 0.020 1 439 55 55 GLU HB2 H 1.896 0.020 1 440 55 55 GLU HB3 H 1.896 0.020 1 441 55 55 GLU HG2 H 2.300 0.020 2 442 55 55 GLU HG3 H 1.993 0.020 2 443 55 55 GLU CA C 61.348 0.3 1 444 55 55 GLU CB C 28.756 0.3 1 445 55 55 GLU CG C 37.700 0.3 1 446 55 55 GLU N N 114.989 0.3 1 447 56 56 GLN H H 7.975 0.020 1 448 56 56 GLN HA H 4.041 0.020 1 449 56 56 GLN HB2 H 2.435 0.020 2 450 56 56 GLN HB3 H 2.051 0.020 2 451 56 56 GLN HG2 H 2.430 0.020 1 452 56 56 GLN HG3 H 2.430 0.020 1 453 56 56 GLN CA C 58.504 0.3 1 454 56 56 GLN CB C 29.704 0.3 1 455 56 56 GLN CG C 34.121 0.3 1 456 56 56 GLN N N 121.065 0.3 1 457 57 57 GLN H H 8.492 0.020 1 458 57 57 GLN HA H 4.486 0.020 1 459 57 57 GLN HB2 H 2.505 0.020 1 460 57 57 GLN HB3 H 2.505 0.020 1 461 57 57 GLN HG2 H 2.749 0.020 2 462 57 57 GLN HG3 H 2.287 0.020 2 463 57 57 GLN CA C 60.400 0.3 1 464 57 57 GLN CB C 30.178 0.3 1 465 57 57 GLN CG C 36.797 0.3 1 466 57 57 GLN N N 120.192 0.3 1 467 58 58 ILE H H 8.347 0.020 1 468 58 58 ILE HA H 2.874 0.020 1 469 58 58 ILE HB H 1.491 0.020 1 470 58 58 ILE HG12 H 1.564 0.020 1 471 58 58 ILE HG13 H 1.564 0.020 1 472 58 58 ILE HG2 H 0.676 0.020 1 473 58 58 ILE HD1 H 0.609 0.020 1 474 58 58 ILE CA C 65.952 0.3 1 475 58 58 ILE CB C 37.747 0.3 1 476 58 58 ILE CG1 C 30.399 0.3 1 477 58 58 ILE CG2 C 16.650 0.3 1 478 58 58 ILE CD1 C 13.656 0.3 1 479 58 58 ILE N N 120.157 0.3 1 480 59 59 ALA H H 7.657 0.020 1 481 59 59 ALA HA H 4.038 0.020 1 482 59 59 ALA HB H 1.334 0.020 1 483 59 59 ALA CA C 55.304 0.3 1 484 59 59 ALA CB C 17.970 0.3 1 485 59 59 ALA N N 121.345 0.3 1 486 60 60 VAL H H 7.144 0.020 1 487 60 60 VAL HA H 3.400 0.020 1 488 60 60 VAL HB H 1.744 0.020 1 489 60 60 VAL HG1 H 0.373 0.020 2 490 60 60 VAL HG2 H -0.170 0.020 2 491 60 60 VAL CA C 66.208 0.3 1 492 60 60 VAL CB C 31.481 0.3 1 493 60 60 VAL CG1 C 21.326 0.3 1 494 60 60 VAL CG2 C 20.851 0.3 1 495 60 60 VAL N N 117.152 0.3 1 496 61 61 ALA H H 8.225 0.020 1 497 61 61 ALA HB H 0.284 0.020 1 498 61 61 ALA CA C 56.371 0.3 1 499 61 61 ALA CB C 16.482 0.3 1 500 61 61 ALA N N 123.936 0.3 1 501 62 62 ASN H H 8.500 0.020 1 502 62 62 ASN HA H 4.806 0.020 1 503 62 62 ASN HB2 H 2.798 0.020 2 504 62 62 ASN HB3 H 2.729 0.020 2 505 62 62 ASN CA C 56.845 0.3 1 506 62 62 ASN CB C 38.356 0.3 1 507 62 62 ASN N N 114.116 0.3 1 508 63 63 ARG H H 7.474 0.020 1 509 63 63 ARG HA H 4.201 0.020 1 510 63 63 ARG HB2 H 2.291 0.020 2 511 63 63 ARG HB3 H 2.099 0.020 2 512 63 63 ARG HG2 H 1.993 0.020 1 513 63 63 ARG HG3 H 1.993 0.020 1 514 63 63 ARG HD2 H 3.272 0.020 1 515 63 63 ARG HD3 H 3.272 0.020 1 516 63 63 ARG CA C 59.926 0.3 1 517 63 63 ARG CB C 30.889 0.3 1 518 63 63 ARG CG C 28.537 0.3 1 519 63 63 ARG CD C 44.151 0.3 1 520 63 63 ARG N N 122.173 0.3 1 521 64 64 VAL H H 8.107 0.020 1 522 64 64 VAL HA H 2.276 0.020 1 523 64 64 VAL HB H 1.426 0.020 1 524 64 64 VAL HG1 H 0.472 0.020 2 525 64 64 VAL HG2 H 0.485 0.020 2 526 64 64 VAL CA C 65.852 0.3 1 527 64 64 VAL CB C 31.718 0.3 1 528 64 64 VAL CG1 C 22.080 0.3 1 529 64 64 VAL CG2 C 21.020 0.3 1 530 64 64 VAL N N 121.659 0.3 1 531 65 65 LEU H H 8.948 0.020 1 532 65 65 LEU HA H 4.353 0.020 1 533 65 65 LEU HB2 H 2.211 0.020 1 534 65 65 LEU HB3 H 2.211 0.020 1 535 65 65 LEU HG H 1.603 0.020 1 536 65 65 LEU HD1 H 0.869 0.020 2 537 65 65 LEU HD2 H 0.502 0.020 2 538 65 65 LEU CA C 57.556 0.3 1 539 65 65 LEU CB C 43.333 0.3 1 540 65 65 LEU CG C 27.039 0.3 1 541 65 65 LEU CD1 C 23.795 0.3 1 542 65 65 LEU CD2 C 19.502 0.3 1 543 65 65 LEU N N 120.681 0.3 1 544 66 66 ALA H H 7.390 0.020 1 545 66 66 ALA HA H 4.075 0.020 1 546 66 66 ALA HB H 1.552 0.020 1 547 66 66 ALA CA C 54.830 0.3 1 548 66 66 ALA CB C 19.155 0.3 1 549 66 66 ALA N N 118.509 0.3 1 550 67 67 GLU H H 7.369 0.020 1 551 67 67 GLU HA H 4.490 0.020 1 552 67 67 GLU HB2 H 2.220 0.020 2 553 67 67 GLU HB3 H 2.127 0.020 2 554 67 67 GLU HG2 H 2.465 0.020 2 555 67 67 GLU HG3 H 2.385 0.020 2 556 67 67 GLU CA C 57.700 0.3 1 557 67 67 GLU CB C 32.531 0.3 1 558 67 67 GLU CG C 36.850 0.3 1 559 67 67 GLU N N 114.309 0.3 1 560 68 68 GLN H H 8.914 0.020 1 561 68 68 GLN HA H 4.519 0.020 1 562 68 68 GLN HB2 H 2.091 0.020 2 563 68 68 GLN HB3 H 1.833 0.020 2 564 68 68 GLN HG2 H 2.332 0.020 2 565 68 68 GLN HG3 H 2.246 0.020 2 566 68 68 GLN CA C 55.778 0.3 1 567 68 68 GLN CB C 30.889 0.3 1 568 68 68 GLN CG C 34.258 0.3 1 569 68 68 GLN N N 116.281 0.3 1 570 69 69 GLY H H 8.134 0.020 1 571 69 69 GLY HA2 H 4.172 0.020 2 572 69 69 GLY HA3 H 3.927 0.020 2 573 69 69 GLY CA C 45.941 0.3 1 574 69 69 GLY N N 109.577 0.3 1 575 70 70 LEU H H 8.519 0.020 1 576 70 70 LEU HA H 4.448 0.020 1 577 70 70 LEU HB2 H 1.840 0.020 2 578 70 70 LEU HB3 H 1.613 0.020 2 579 70 70 LEU HG H 1.587 0.020 1 580 70 70 LEU HD1 H 0.526 0.020 2 581 70 70 LEU HD2 H 0.375 0.020 2 582 70 70 LEU CA C 54.522 0.3 1 583 70 70 LEU CB C 41.954 0.3 1 584 70 70 LEU CG C 25.533 0.3 1 585 70 70 LEU CD1 C 23.633 0.3 1 586 70 70 LEU CD2 C 22.769 0.3 1 587 70 70 LEU N N 121.331 0.3 1 588 71 71 ASP H H 7.718 0.020 1 589 71 71 ASP HA H 4.093 0.020 1 590 71 71 ASP HB2 H 2.524 0.020 1 591 71 71 ASP HB3 H 2.524 0.020 1 592 71 71 ASP CA C 57.082 0.3 1 593 71 71 ASP CB C 40.844 0.3 1 594 71 71 ASP N N 120.681 0.3 1 595 72 72 ALA H H 8.009 0.020 1 596 72 72 ALA HA H 3.654 0.020 1 597 72 72 ALA HB H 0.105 0.020 1 598 72 72 ALA CA C 53.289 0.3 1 599 72 72 ALA CB C 15.885 0.3 1 600 72 72 ALA N N 119.110 0.3 1 601 73 73 TRP H H 7.791 0.020 1 602 73 73 TRP HA H 4.845 0.020 1 603 73 73 TRP HB2 H 2.980 0.020 2 604 73 73 TRP HB3 H 2.925 0.020 2 605 73 73 TRP HD1 H 7.363 0.020 1 606 73 73 TRP HE3 H 7.200 0.020 1 607 73 73 TRP HZ2 H 6.560 0.020 1 608 73 73 TRP HZ3 H 6.805 0.020 1 609 73 73 TRP HH2 H 6.909 0.020 1 610 73 73 TRP CA C 56.963 0.3 1 611 73 73 TRP CB C 28.163 0.3 1 612 73 73 TRP CD1 C 130.906 0.3 1 613 73 73 TRP CE3 C 134.129 0.3 1 614 73 73 TRP CZ2 C 116.321 0.3 1 615 73 73 TRP CZ3 C 125.025 0.3 1 616 73 73 TRP CH2 C 126.115 0.3 1 617 73 73 TRP N N 117.503 0.3 1 618 74 74 PRO HA H 4.309 0.020 1 619 74 74 PRO HB2 H 1.935 0.020 1 620 74 74 PRO HB3 H 1.935 0.020 1 621 74 74 PRO HG2 H 1.968 0.020 1 622 74 74 PRO HG3 H 1.968 0.020 1 623 74 74 PRO HD2 H 3.652 0.020 2 624 74 74 PRO HD3 H 3.334 0.020 2 625 74 74 PRO CA C 65.586 0.3 1 626 74 74 PRO CB C 32.234 0.3 1 627 74 74 PRO CG C 27.513 0.3 1 628 74 74 PRO CD C 50.225 0.3 1 629 75 75 THR H H 8.197 0.020 1 630 75 75 THR HA H 4.409 0.020 1 631 75 75 THR HB H 4.141 0.020 1 632 75 75 THR HG2 H 1.081 0.020 1 633 75 75 THR CA C 63.482 0.3 1 634 75 75 THR CB C 68.815 0.3 1 635 75 75 THR CG2 C 22.343 0.3 1 636 75 75 THR N N 111.008 0.3 1 637 76 76 CYS H H 8.144 0.020 1 638 76 76 CYS HA H 4.853 0.020 1 639 76 76 CYS HB2 H 3.440 0.020 2 640 76 76 CYS HB3 H 3.191 0.020 2 641 76 76 CYS CA C 54.853 0.3 1 642 76 76 CYS CB C 39.280 0.3 1 643 76 76 CYS N N 119.131 0.3 1 644 77 77 GLY H H 8.774 0.020 1 645 77 77 GLY HA2 H 4.153 0.020 2 646 77 77 GLY HA3 H 3.593 0.020 2 647 77 77 GLY CA C 48.430 0.3 1 648 77 77 GLY N N 110.834 0.3 1 649 78 78 ALA H H 8.142 0.020 1 650 78 78 ALA HA H 4.138 0.020 1 651 78 78 ALA HB H 1.282 0.020 1 652 78 78 ALA CA C 53.882 0.3 1 653 78 78 ALA CB C 18.563 0.3 1 654 78 78 ALA N N 123.300 0.3 1 655 80 80 SER H H 7.742 0.020 1 656 80 80 SER HA H 3.762 0.020 1 657 80 80 SER HB2 H 3.423 0.020 2 658 80 80 SER HB3 H 3.194 0.020 2 659 80 80 SER CA C 59.723 0.3 1 660 80 80 SER CB C 63.648 0.3 1 661 80 80 SER N N 111.423 0.3 1 662 81 81 GLY H H 7.562 0.020 1 663 81 81 GLY HA2 H 3.945 0.020 2 664 81 81 GLY HA3 H 3.715 0.020 2 665 81 81 GLY CA C 45.430 0.3 1 666 81 81 GLY N N 111.317 0.3 1 667 82 82 LEU H H 7.340 0.020 1 668 82 82 LEU HA H 3.960 0.020 1 669 82 82 LEU HB2 H 1.400 0.020 1 670 82 82 LEU HB3 H 1.400 0.020 1 671 82 82 LEU HG H 1.214 0.020 1 672 82 82 LEU HD1 H 0.613 0.020 2 673 82 82 LEU HD2 H 0.537 0.020 2 674 82 82 LEU CA C 56.252 0.3 1 675 82 82 LEU CB C 42.978 0.3 1 676 82 82 LEU CG C 27.762 0.3 1 677 82 82 LEU CD1 C 25.627 0.3 1 678 82 82 LEU CD2 C 22.999 0.3 1 679 82 82 LEU N N 126.471 0.3 1 stop_ save_