data_15628 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of S. aureus PrsA-PPIase ; _BMRB_accession_number 15628 _BMRB_flat_file_name bmr15628.str _Entry_type original _Submission_date 2008-01-21 _Accession_date 2008-01-21 _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 Seppala Raili . . 2 Tossavainen Helena . . 3 Heikkinen Sami . . 4 Koskela Harri . . 5 Kontinen Vesa . . 6 Permi Perttu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 689 "13C chemical shifts" 484 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-15 update BMRB 'completed entry citation' 2009-04-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_manuscript _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the parvulin-type PPIase domain of Staphylococcus aureus PrsA--implications for the catalytic mechanism of parvulins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19309529 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heikkinen Outi . . 2 Seppala Raili . . 3 Tossavainen Helena . . 4 Heikkinen Sami . . 5 Koskela Harri . . 6 Permi Perttu . . 7 Kilpelainen Ilkka . . stop_ _Journal_abbreviation 'BMC Struct. Biol.' _Journal_volume 9 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17 _Page_last 17 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PrsA-PPIase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PrsA-PPIase $PrsA-PPIase 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_PrsA-PPIase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PrsA-PPIase _Molecular_mass 12216.032 _Mol_thiol_state 'not present' loop_ _Biological_function PPIase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GPLGSDSKKASHILIKVKSK KSDKEGLDDKEAKQKAEEIQ KEVSKDPSKFGEIAKKESMD TGSAKKDGELGYVLKGQTDK DFEKALFKLKDGEVSEVVKS SFGYHIIKADK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 PRO 3 -3 LEU 4 -2 GLY 5 -1 SER 6 140 ASP 7 141 SER 8 142 LYS 9 143 LYS 10 144 ALA 11 145 SER 12 146 HIS 13 147 ILE 14 148 LEU 15 149 ILE 16 150 LYS 17 151 VAL 18 152 LYS 19 153 SER 20 154 LYS 21 155 LYS 22 156 SER 23 157 ASP 24 158 LYS 25 159 GLU 26 160 GLY 27 161 LEU 28 162 ASP 29 163 ASP 30 164 LYS 31 165 GLU 32 166 ALA 33 167 LYS 34 168 GLN 35 169 LYS 36 170 ALA 37 171 GLU 38 172 GLU 39 173 ILE 40 174 GLN 41 175 LYS 42 176 GLU 43 177 VAL 44 178 SER 45 179 LYS 46 180 ASP 47 181 PRO 48 182 SER 49 183 LYS 50 184 PHE 51 185 GLY 52 186 GLU 53 187 ILE 54 188 ALA 55 189 LYS 56 190 LYS 57 191 GLU 58 192 SER 59 193 MET 60 194 ASP 61 195 THR 62 196 GLY 63 197 SER 64 198 ALA 65 199 LYS 66 200 LYS 67 201 ASP 68 202 GLY 69 203 GLU 70 204 LEU 71 205 GLY 72 206 TYR 73 207 VAL 74 208 LEU 75 209 LYS 76 210 GLY 77 211 GLN 78 212 THR 79 213 ASP 80 214 LYS 81 215 ASP 82 216 PHE 83 217 GLU 84 218 LYS 85 219 ALA 86 220 LEU 87 221 PHE 88 222 LYS 89 223 LEU 90 224 LYS 91 225 ASP 92 226 GLY 93 227 GLU 94 228 VAL 95 229 SER 96 230 GLU 97 231 VAL 98 232 VAL 99 233 LYS 100 234 SER 101 235 SER 102 236 PHE 103 237 GLY 104 238 TYR 105 239 HIS 106 240 ILE 107 241 ILE 108 242 LYS 109 243 ALA 110 244 ASP 111 245 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 PDB 2JZV "Solution Structure Of S. Aureus Prsa-Ppiase" 100.00 111 100.00 100.00 1.35e-66 DBJ BAB42927 "prsA [Staphylococcus aureus subsp. aureus N315]" 95.50 320 100.00 100.00 8.19e-61 DBJ BAB58003 "peptidyl-prolyl cis/trans isomerase [Staphylococcus aureus subsp. aureus Mu50]" 95.50 320 100.00 100.00 8.19e-61 DBJ BAB95647 "prsA [Staphylococcus aureus subsp. aureus MW2]" 95.50 320 100.00 100.00 8.19e-61 DBJ BAF68005 "peptidyl-prolyl cis/trans-isomerase [Staphylococcus aureus subsp. aureus str. Newman]" 95.50 320 100.00 100.00 8.19e-61 DBJ BAF78709 "peptidyl-prolyl cis/trans isomerase [Staphylococcus aureus subsp. aureus Mu3]" 95.50 320 100.00 100.00 8.19e-61 EMBL CAG40919 "putative peptidyl-prolyl cis-isomerase [Staphylococcus aureus subsp. aureus MRSA252]" 95.50 320 99.06 100.00 2.71e-60 EMBL CAG43567 "putative peptidyl-prolyl cis-isomerase [Staphylococcus aureus subsp. aureus MSSA476]" 95.50 320 100.00 100.00 8.19e-61 EMBL CAI81463 "probable peptidyl-prolyl cis-isomerase [Staphylococcus aureus RF122]" 95.50 320 99.06 100.00 3.11e-60 EMBL CAQ50323 "foldase protein PrsA [Staphylococcus aureus subsp. aureus ST398]" 95.50 320 99.06 100.00 3.11e-60 EMBL CBI49709 "putative peptidyl-prolyl cis-isomerase [Staphylococcus aureus subsp. aureus TW20]" 95.50 320 100.00 100.00 8.19e-61 GB AAW36910 "protein export protein PrsA, putative [Staphylococcus aureus subsp. aureus COL]" 95.50 320 100.00 100.00 8.19e-61 GB ABD22844 "foldase protein PrsA precursor [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 95.50 320 100.00 100.00 8.19e-61 GB ABD31031 "protein export protein PrsA, putative [Staphylococcus aureus subsp. aureus NCTC 8325]" 95.50 320 100.00 100.00 8.19e-61 GB ABQ49679 "PpiC-type peptidyl-prolyl cis-trans isomerase [Staphylococcus aureus subsp. aureus JH9]" 95.50 271 100.00 100.00 1.08e-61 GB ABR52762 "PpiC-type peptidyl-prolyl cis-trans isomerase [Staphylococcus aureus subsp. aureus JH1]" 95.50 320 100.00 100.00 8.19e-61 REF WP_000295838 "hypothetical protein, partial [Staphylococcus aureus]" 95.50 213 99.06 100.00 8.85e-61 REF WP_000315644 "peptidyl-prolyl cis-trans isomerase, partial [Staphylococcus aureus]" 95.50 309 99.06 100.00 2.50e-60 REF WP_000782118 "foldase [Staphylococcus aureus]" 95.50 320 99.06 100.00 3.05e-60 REF WP_000782119 "foldase [Staphylococcus aureus]" 95.50 320 99.06 100.00 3.11e-60 REF WP_000782120 "peptidyl-prolyl cis-trans isomerase [Staphylococcus aureus]" 95.50 320 99.06 100.00 2.86e-60 SP A6QI23 "RecName: Full=Foldase protein PrsA; Flags: Precursor" 95.50 320 100.00 100.00 8.19e-61 SP A6U2U4 "RecName: Full=Foldase protein PrsA; Flags: Precursor" 95.50 320 100.00 100.00 8.19e-61 SP A7X3U8 "RecName: Full=Foldase protein PrsA; Flags: Precursor" 95.50 320 100.00 100.00 8.19e-61 SP A8YY10 "RecName: Full=Foldase protein PrsA; Flags: Precursor" 95.50 320 100.00 100.00 8.19e-61 SP P60747 "RecName: Full=Foldase protein PrsA; Flags: Precursor" 95.50 320 100.00 100.00 8.19e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $PrsA-PPIase 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 'ATCC 292B' prsA 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 $PrsA-PPIase 'recombinant technology' . Escherichia coli BL21 pGEX-2T 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 $PrsA-PPIase 0.3 mM [U-15N] Bis-TRIS 20 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' EDTA 1 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 $PrsA-PPIase 1 mM [U-15N] Bis-TRIS 20 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2003.027.13.05 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'quality control' stop_ _Details . save_ save_What_check _Saveframe_category software _Name What_check _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'quality control' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_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_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_iHNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D iHNCA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(AROM)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (AROM)' _Sample_label $sample_1 save_ save_(H_)C_(C_C_)H_15 _Saveframe_category NMR_applied_experiment _Experiment_name '(H )C (C C )H' _Sample_label $sample_1 save_ save_(H_)C_(C_C_C_)H_16 _Saveframe_category NMR_applied_experiment _Experiment_name '(H )C (C C C )H' _Sample_label $sample_1 save_ save_J(CN)_intensity_modulated_constant_time_13C-HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'J(CN) intensity modulated constant time 13C-HSQC' _Sample_label $sample_1 save_ save_3D_R1_resolved_1H-15N-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D R1 resolved 1H-15N-HSQC' _Sample_label $sample_2 save_ save_3D_R2_resolved_1H-15N-HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D R2 resolved 1H-15N-HSQC' _Sample_label $sample_2 save_ save_exchange_rate_resolved_1H-15N-HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'exchange rate resolved 1H-15N-HSQC' _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' 20 . mM pH 6.8 . 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 water C 13 protons ppm 4.78 internal indirect . . . 0.251449530 water H 1 protons ppm 4.78 internal direct . . . 1.000000000 water N 15 protons ppm 4.78 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D iHNCA' '3D 1H-13C NOESY (AROM)' '(H )C (C C )H' '(H )C (C C C )H' 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 PrsA-PPIase _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 -5 1 GLY HA2 H 3.926 0.020 2 2 -5 1 GLY HA3 H 3.926 0.020 2 3 -5 1 GLY CA C 43.386 0.400 1 4 -4 2 PRO HA H 4.403 0.020 1 5 -4 2 PRO HB2 H 2.260 0.020 2 6 -4 2 PRO HB3 H 1.894 0.020 2 7 -4 2 PRO HD2 H 3.499 0.020 2 8 -4 2 PRO HD3 H 3.499 0.020 2 9 -4 2 PRO HG2 H 1.951 0.020 2 10 -4 2 PRO HG3 H 1.951 0.020 2 11 -4 2 PRO C C 176.990 0.400 1 12 -4 2 PRO CA C 63.131 0.400 1 13 -4 2 PRO CB C 32.342 0.400 1 14 -4 2 PRO CD C 49.654 0.400 1 15 -4 2 PRO CG C 26.924 0.400 1 16 -3 3 LEU H H 8.483 0.020 1 17 -3 3 LEU HA H 4.333 0.020 1 18 -3 3 LEU HB2 H 1.610 0.020 2 19 -3 3 LEU HB3 H 1.571 0.020 2 20 -3 3 LEU HD1 H 0.864 0.020 2 21 -3 3 LEU HD2 H 0.872 0.020 2 22 -3 3 LEU HG H 1.603 0.020 1 23 -3 3 LEU C C 177.991 0.400 1 24 -3 3 LEU CA C 55.314 0.400 1 25 -3 3 LEU CB C 42.244 0.400 1 26 -3 3 LEU CD1 C 24.789 0.400 1 27 -3 3 LEU CD2 C 23.458 0.400 1 28 -3 3 LEU CG C 26.998 0.400 1 29 -3 3 LEU N N 122.986 0.400 1 30 -2 4 GLY H H 8.397 0.020 1 31 -2 4 GLY HA2 H 4.024 0.020 2 32 -2 4 GLY HA3 H 3.976 0.020 2 33 -2 4 GLY C C 174.360 0.400 1 34 -2 4 GLY CA C 45.434 0.400 1 35 -2 4 GLY N N 110.666 0.400 1 36 -1 5 SER H H 8.226 0.020 1 37 -1 5 SER HA H 4.513 0.020 1 38 -1 5 SER HB2 H 3.923 0.020 2 39 -1 5 SER HB3 H 3.883 0.020 2 40 -1 5 SER C C 174.364 0.400 1 41 -1 5 SER CA C 58.608 0.400 1 42 -1 5 SER CB C 64.031 0.400 1 43 -1 5 SER N N 115.674 0.400 1 44 140 6 ASP H H 8.442 0.020 1 45 140 6 ASP HA H 4.663 0.020 1 46 140 6 ASP HB2 H 2.732 0.020 2 47 140 6 ASP HB3 H 2.632 0.020 2 48 140 6 ASP C C 174.456 0.400 1 49 140 6 ASP CA C 54.540 0.400 1 50 140 6 ASP CB C 41.091 0.400 1 51 140 6 ASP N N 122.118 0.400 1 52 141 7 SER H H 7.913 0.020 1 53 141 7 SER HA H 5.657 0.020 1 54 141 7 SER HB2 H 3.742 0.020 2 55 141 7 SER HB3 H 3.628 0.020 2 56 141 7 SER C C 173.753 0.400 1 57 141 7 SER CA C 56.758 0.400 1 58 141 7 SER CB C 66.774 0.400 1 59 141 7 SER N N 113.824 0.400 1 60 142 8 LYS H H 8.656 0.020 1 61 142 8 LYS HA H 4.543 0.020 1 62 142 8 LYS HB2 H 1.082 0.020 2 63 142 8 LYS HB3 H 1.082 0.020 2 64 142 8 LYS HD2 H 1.234 0.020 2 65 142 8 LYS HD3 H 1.177 0.020 2 66 142 8 LYS HE2 H 2.933 0.020 2 67 142 8 LYS HE3 H 2.774 0.020 2 68 142 8 LYS HG2 H 1.089 0.020 2 69 142 8 LYS HG3 H 0.979 0.020 2 70 142 8 LYS C C 174.403 0.400 1 71 142 8 LYS CA C 55.578 0.400 1 72 142 8 LYS CB C 36.561 0.400 1 73 142 8 LYS CD C 29.193 0.400 1 74 142 8 LYS CE C 41.740 0.400 1 75 142 8 LYS CG C 24.036 0.400 1 76 142 8 LYS N N 123.076 0.400 1 77 143 9 LYS H H 8.623 0.020 1 78 143 9 LYS HA H 4.119 0.020 1 79 143 9 LYS HB2 H 1.462 0.020 2 80 143 9 LYS HB3 H 0.960 0.020 2 81 143 9 LYS HD2 H 1.259 0.020 2 82 143 9 LYS HD3 H 1.199 0.020 2 83 143 9 LYS HE2 H 2.654 0.020 2 84 143 9 LYS HE3 H 2.654 0.020 2 85 143 9 LYS HG2 H 0.890 0.020 2 86 143 9 LYS HG3 H 0.414 0.020 2 87 143 9 LYS C C 176.144 0.400 1 88 143 9 LYS CA C 56.683 0.400 1 89 143 9 LYS CB C 32.580 0.400 1 90 143 9 LYS CD C 29.239 0.400 1 91 143 9 LYS CE C 41.984 0.400 1 92 143 9 LYS CG C 25.444 0.400 1 93 143 9 LYS N N 129.542 0.400 1 94 144 10 ALA H H 8.151 0.020 1 95 144 10 ALA HA H 5.208 0.020 1 96 144 10 ALA HB H 1.227 0.020 1 97 144 10 ALA C C 175.577 0.400 1 98 144 10 ALA CA C 51.226 0.400 1 99 144 10 ALA CB C 25.299 0.400 1 100 144 10 ALA N N 127.933 0.400 1 101 145 11 SER H H 8.679 0.020 1 102 145 11 SER HA H 5.431 0.020 1 103 145 11 SER HB2 H 3.702 0.020 2 104 145 11 SER HB3 H 3.287 0.020 2 105 145 11 SER C C 173.072 0.400 1 106 145 11 SER CA C 57.772 0.400 1 107 145 11 SER CB C 67.301 0.400 1 108 145 11 SER N N 116.245 0.400 1 109 146 12 HIS H H 9.962 0.020 1 110 146 12 HIS HA H 6.332 0.020 1 111 146 12 HIS HB2 H 3.503 0.020 2 112 146 12 HIS HB3 H 3.349 0.020 2 113 146 12 HIS HD2 H 7.003 0.020 1 114 146 12 HIS HE1 H 7.674 0.020 1 115 146 12 HIS C C 173.006 0.400 1 116 146 12 HIS CA C 55.020 0.400 1 117 146 12 HIS CB C 37.071 0.400 1 118 146 12 HIS CD2 C 116.400 0.400 1 119 146 12 HIS CE1 C 136.905 0.400 1 120 146 12 HIS N N 119.181 0.400 1 121 147 13 ILE H H 8.976 0.020 1 122 147 13 ILE HA H 3.528 0.020 1 123 147 13 ILE HB H 1.446 0.020 1 124 147 13 ILE HD1 H -0.045 0.020 1 125 147 13 ILE HG12 H 1.403 0.020 2 126 147 13 ILE HG13 H 0.327 0.020 2 127 147 13 ILE HG2 H 0.530 0.020 1 128 147 13 ILE C C 173.010 0.400 1 129 147 13 ILE CA C 61.273 0.400 1 130 147 13 ILE CB C 41.773 0.400 1 131 147 13 ILE CD1 C 13.073 0.400 1 132 147 13 ILE CG1 C 28.767 0.400 1 133 147 13 ILE CG2 C 16.504 0.400 1 134 147 13 ILE N N 121.873 0.400 1 135 148 14 LEU H H 7.627 0.020 1 136 148 14 LEU HA H 4.814 0.020 1 137 148 14 LEU HB2 H 1.259 0.020 2 138 148 14 LEU HB3 H 0.750 0.020 2 139 148 14 LEU HD1 H 0.643 0.020 2 140 148 14 LEU HD2 H -0.054 0.020 2 141 148 14 LEU HG H 0.960 0.020 1 142 148 14 LEU C C 174.112 0.400 1 143 148 14 LEU CA C 52.574 0.400 1 144 148 14 LEU CB C 45.643 0.400 1 145 148 14 LEU CD1 C 26.692 0.400 1 146 148 14 LEU CD2 C 20.285 0.400 1 147 148 14 LEU CG C 27.724 0.400 1 148 148 14 LEU N N 127.112 0.400 1 149 149 15 ILE H H 9.524 0.020 1 150 149 15 ILE HA H 4.362 0.020 1 151 149 15 ILE HB H 2.168 0.020 1 152 149 15 ILE HD1 H 0.624 0.020 1 153 149 15 ILE HG12 H 1.369 0.020 2 154 149 15 ILE HG13 H 0.990 0.020 2 155 149 15 ILE HG2 H 1.050 0.020 1 156 149 15 ILE C C 175.452 0.400 1 157 149 15 ILE CA C 58.516 0.400 1 158 149 15 ILE CB C 36.560 0.400 1 159 149 15 ILE CD1 C 9.168 0.400 1 160 149 15 ILE CG1 C 26.064 0.400 1 161 149 15 ILE CG2 C 17.751 0.400 1 162 149 15 ILE N N 128.652 0.400 1 163 150 16 LYS H H 8.035 0.020 1 164 150 16 LYS HA H 4.319 0.020 1 165 150 16 LYS HB2 H 1.915 0.020 2 166 150 16 LYS HB3 H 1.594 0.020 2 167 150 16 LYS HD2 H 1.714 0.020 2 168 150 16 LYS HD3 H 1.600 0.020 2 169 150 16 LYS HE2 H 2.975 0.020 2 170 150 16 LYS HE3 H 2.831 0.020 2 171 150 16 LYS HG2 H 1.415 0.020 2 172 150 16 LYS HG3 H 1.286 0.020 2 173 150 16 LYS C C 175.038 0.400 1 174 150 16 LYS CA C 57.817 0.400 1 175 150 16 LYS CB C 34.853 0.400 1 176 150 16 LYS CD C 29.921 0.400 1 177 150 16 LYS CE C 42.166 0.400 1 178 150 16 LYS CG C 26.947 0.400 1 179 150 16 LYS N N 129.153 0.400 1 180 151 17 VAL H H 8.016 0.020 1 181 151 17 VAL HA H 4.873 0.020 1 182 151 17 VAL HB H 1.798 0.020 1 183 151 17 VAL HG1 H 1.001 0.020 2 184 151 17 VAL HG2 H 1.010 0.020 2 185 151 17 VAL C C 176.647 0.400 1 186 151 17 VAL CA C 60.088 0.400 1 187 151 17 VAL CB C 34.082 0.400 1 188 151 17 VAL CG1 C 23.249 0.400 1 189 151 17 VAL CG2 C 21.002 0.400 1 190 151 17 VAL N N 121.288 0.400 1 191 152 18 LYS H H 8.443 0.020 1 192 152 18 LYS HA H 4.334 0.020 1 193 152 18 LYS HB2 H 1.747 0.020 2 194 152 18 LYS HB3 H 1.516 0.020 2 195 152 18 LYS HD2 H 1.595 0.020 2 196 152 18 LYS HD3 H 1.551 0.020 2 197 152 18 LYS HE2 H 2.943 0.020 2 198 152 18 LYS HE3 H 2.798 0.020 2 199 152 18 LYS HG2 H 1.228 0.020 2 200 152 18 LYS HG3 H 1.091 0.020 2 201 152 18 LYS C C 176.345 0.400 1 202 152 18 LYS CA C 57.016 0.400 1 203 152 18 LYS CB C 33.222 0.400 1 204 152 18 LYS CD C 29.622 0.400 1 205 152 18 LYS CE C 42.253 0.400 1 206 152 18 LYS CG C 24.867 0.400 1 207 152 18 LYS N N 128.408 0.400 1 208 153 19 SER H H 9.067 0.020 1 209 153 19 SER HA H 4.457 0.020 1 210 153 19 SER HB2 H 3.990 0.020 2 211 153 19 SER HB3 H 3.911 0.020 2 212 153 19 SER C C 174.236 0.400 1 213 153 19 SER CA C 59.642 0.400 1 214 153 19 SER CB C 64.347 0.400 1 215 153 19 SER N N 121.522 0.400 1 216 154 20 LYS H H 7.961 0.020 1 217 154 20 LYS HA H 4.558 0.020 1 218 154 20 LYS HB2 H 1.915 0.020 2 219 154 20 LYS HB3 H 1.750 0.020 2 220 154 20 LYS HG2 H 1.416 0.020 2 221 154 20 LYS HG3 H 1.325 0.020 2 222 154 20 LYS C C 177.256 0.400 1 223 154 20 LYS CA C 55.249 0.400 1 224 154 20 LYS CB C 34.531 0.400 1 225 154 20 LYS CG C 24.083 0.400 1 226 154 20 LYS N N 120.270 0.400 1 227 155 21 LYS HA H 4.003 0.020 1 228 155 21 LYS HB2 H 1.838 0.020 2 229 155 21 LYS HB3 H 1.838 0.020 2 230 155 21 LYS HD2 H 1.684 0.020 2 231 155 21 LYS HD3 H 1.684 0.020 2 232 155 21 LYS HE2 H 2.988 0.020 2 233 155 21 LYS HE3 H 2.988 0.020 2 234 155 21 LYS HG2 H 1.487 0.020 2 235 155 21 LYS HG3 H 1.487 0.020 2 236 155 21 LYS C C 177.015 0.400 1 237 155 21 LYS CA C 59.091 0.400 1 238 155 21 LYS CB C 32.394 0.400 1 239 155 21 LYS CD C 29.200 0.400 1 240 155 21 LYS CE C 42.179 0.400 1 241 155 21 LYS CG C 24.820 0.400 1 242 156 22 SER H H 7.625 0.020 1 243 156 22 SER HA H 4.293 0.020 1 244 156 22 SER HB2 H 4.082 0.020 2 245 156 22 SER HB3 H 3.766 0.020 2 246 156 22 SER C C 174.843 0.400 1 247 156 22 SER CA C 57.966 0.400 1 248 156 22 SER CB C 63.369 0.400 1 249 156 22 SER N N 109.549 0.400 1 250 157 23 ASP H H 7.701 0.020 1 251 157 23 ASP HA H 4.548 0.020 1 252 157 23 ASP HB2 H 2.887 0.020 2 253 157 23 ASP HB3 H 2.807 0.020 2 254 157 23 ASP C C 176.544 0.400 1 255 157 23 ASP CA C 55.242 0.400 1 256 157 23 ASP CB C 41.103 0.400 1 257 157 23 ASP N N 124.536 0.400 1 258 158 24 LYS H H 8.583 0.020 1 259 158 24 LYS HA H 4.252 0.020 1 260 158 24 LYS HB2 H 1.939 0.020 2 261 158 24 LYS HB3 H 1.805 0.020 2 262 158 24 LYS HD2 H 1.701 0.020 2 263 158 24 LYS HD3 H 1.701 0.020 2 264 158 24 LYS HE2 H 3.027 0.020 2 265 158 24 LYS HE3 H 3.027 0.020 2 266 158 24 LYS HG2 H 1.565 0.020 2 267 158 24 LYS HG3 H 1.469 0.020 2 268 158 24 LYS C C 176.813 0.400 1 269 158 24 LYS CA C 57.148 0.400 1 270 158 24 LYS CB C 33.200 0.400 1 271 158 24 LYS CD C 28.819 0.400 1 272 158 24 LYS CE C 42.232 0.400 1 273 158 24 LYS CG C 24.878 0.400 1 274 158 24 LYS N N 122.372 0.400 1 275 159 25 GLU H H 8.001 0.020 1 276 159 25 GLU HA H 4.521 0.020 1 277 159 25 GLU HB2 H 1.994 0.020 2 278 159 25 GLU HB3 H 1.936 0.020 2 279 159 25 GLU HG2 H 2.196 0.020 2 280 159 25 GLU HG3 H 2.196 0.020 2 281 159 25 GLU C C 175.995 0.400 1 282 159 25 GLU CA C 55.727 0.400 1 283 159 25 GLU CB C 31.918 0.400 1 284 159 25 GLU CG C 36.349 0.400 1 285 159 25 GLU N N 118.705 0.400 1 286 160 26 GLY H H 8.458 0.020 1 287 160 26 GLY HA2 H 3.946 0.020 2 288 160 26 GLY HA3 H 3.511 0.020 2 289 160 26 GLY C C 172.201 0.400 1 290 160 26 GLY CA C 44.038 0.400 1 291 160 26 GLY N N 107.642 0.400 1 292 161 27 LEU H H 8.259 0.020 1 293 161 27 LEU HA H 4.775 0.020 1 294 161 27 LEU HB2 H 1.651 0.020 2 295 161 27 LEU HB3 H 1.546 0.020 2 296 161 27 LEU HD1 H 0.801 0.020 2 297 161 27 LEU HD2 H 0.862 0.020 2 298 161 27 LEU HG H 1.586 0.020 1 299 161 27 LEU C C 177.422 0.400 1 300 161 27 LEU CA C 53.322 0.400 1 301 161 27 LEU CB C 45.576 0.400 1 302 161 27 LEU CD1 C 25.470 0.400 1 303 161 27 LEU CD2 C 22.953 0.400 1 304 161 27 LEU CG C 27.578 0.400 1 305 161 27 LEU N N 119.856 0.400 1 306 162 28 ASP H H 8.848 0.020 1 307 162 28 ASP HA H 4.644 0.020 1 308 162 28 ASP HB2 H 2.798 0.020 2 309 162 28 ASP HB3 H 2.742 0.020 2 310 162 28 ASP C C 176.630 0.400 1 311 162 28 ASP CA C 55.195 0.400 1 312 162 28 ASP CB C 41.673 0.400 1 313 162 28 ASP N N 122.434 0.400 1 314 163 29 ASP H H 8.720 0.020 1 315 163 29 ASP HA H 4.386 0.020 1 316 163 29 ASP HB2 H 2.779 0.020 2 317 163 29 ASP HB3 H 2.599 0.020 2 318 163 29 ASP C C 176.604 0.400 1 319 163 29 ASP CA C 59.690 0.400 1 320 163 29 ASP CB C 42.964 0.400 1 321 163 29 ASP N N 121.460 0.400 1 322 164 30 LYS H H 8.434 0.020 1 323 164 30 LYS HA H 3.901 0.020 1 324 164 30 LYS HB2 H 1.891 0.020 2 325 164 30 LYS HB3 H 1.776 0.020 2 326 164 30 LYS HD2 H 1.672 0.020 2 327 164 30 LYS HD3 H 1.672 0.020 2 328 164 30 LYS HE2 H 2.985 0.020 2 329 164 30 LYS HE3 H 2.985 0.020 2 330 164 30 LYS HG2 H 1.499 0.020 2 331 164 30 LYS HG3 H 1.352 0.020 2 332 164 30 LYS C C 179.479 0.400 1 333 164 30 LYS CA C 60.047 0.400 1 334 164 30 LYS CB C 32.038 0.400 1 335 164 30 LYS CD C 29.297 0.400 1 336 164 30 LYS CE C 42.168 0.400 1 337 164 30 LYS CG C 24.800 0.400 1 338 164 30 LYS N N 116.627 0.400 1 339 165 31 GLU H H 7.755 0.020 1 340 165 31 GLU HA H 3.998 0.020 1 341 165 31 GLU HB2 H 2.166 0.020 2 342 165 31 GLU HB3 H 2.015 0.020 2 343 165 31 GLU HG2 H 2.355 0.020 2 344 165 31 GLU HG3 H 2.355 0.020 2 345 165 31 GLU C C 179.031 0.400 1 346 165 31 GLU CA C 59.335 0.400 1 347 165 31 GLU CB C 29.972 0.400 1 348 165 31 GLU CG C 37.147 0.400 1 349 165 31 GLU N N 120.456 0.400 1 350 166 32 ALA H H 9.060 0.020 1 351 166 32 ALA HA H 3.871 0.020 1 352 166 32 ALA HB H 1.496 0.020 1 353 166 32 ALA C C 178.029 0.400 1 354 166 32 ALA CA C 54.997 0.400 1 355 166 32 ALA CB C 19.727 0.400 1 356 166 32 ALA N N 124.406 0.400 1 357 167 33 LYS H H 8.228 0.020 1 358 167 33 LYS HA H 2.595 0.020 1 359 167 33 LYS HB2 H 1.556 0.020 2 360 167 33 LYS HB3 H 1.332 0.020 2 361 167 33 LYS HD2 H 1.551 0.020 2 362 167 33 LYS HD3 H 1.413 0.020 2 363 167 33 LYS HE2 H 2.910 0.020 2 364 167 33 LYS HE3 H 2.856 0.020 2 365 167 33 LYS HG2 H 1.111 0.020 2 366 167 33 LYS HG3 H 0.736 0.020 2 367 167 33 LYS C C 177.938 0.400 1 368 167 33 LYS CA C 59.573 0.400 1 369 167 33 LYS CB C 32.098 0.400 1 370 167 33 LYS CD C 29.242 0.400 1 371 167 33 LYS CE C 42.243 0.400 1 372 167 33 LYS CG C 24.847 0.400 1 373 167 33 LYS N N 119.833 0.400 1 374 168 34 GLN H H 7.392 0.020 1 375 168 34 GLN HA H 3.943 0.020 1 376 168 34 GLN HB2 H 2.092 0.020 2 377 168 34 GLN HB3 H 1.997 0.020 2 378 168 34 GLN HE21 H 7.620 0.020 2 379 168 34 GLN HE22 H 6.800 0.020 2 380 168 34 GLN HG2 H 2.421 0.020 2 381 168 34 GLN HG3 H 2.314 0.020 2 382 168 34 GLN C C 178.323 0.400 1 383 168 34 GLN CA C 58.883 0.400 1 384 168 34 GLN CB C 28.485 0.400 1 385 168 34 GLN CG C 33.735 0.400 1 386 168 34 GLN N N 117.208 0.400 1 387 168 34 GLN NE2 N 112.672 0.400 1 388 169 35 LYS H H 7.994 0.020 1 389 169 35 LYS HA H 4.067 0.020 1 390 169 35 LYS HB2 H 1.853 0.020 2 391 169 35 LYS HB3 H 1.853 0.020 2 392 169 35 LYS HD2 H 1.659 0.020 2 393 169 35 LYS HD3 H 1.659 0.020 2 394 169 35 LYS HE2 H 2.902 0.020 2 395 169 35 LYS HE3 H 2.781 0.020 2 396 169 35 LYS HG2 H 1.345 0.020 2 397 169 35 LYS HG3 H 1.345 0.020 2 398 169 35 LYS C C 178.161 0.400 1 399 169 35 LYS CA C 58.437 0.400 1 400 169 35 LYS CB C 31.611 0.400 1 401 169 35 LYS CD C 28.387 0.400 1 402 169 35 LYS CE C 41.901 0.400 1 403 169 35 LYS CG C 24.379 0.400 1 404 169 35 LYS N N 120.898 0.400 1 405 170 36 ALA H H 8.431 0.020 1 406 170 36 ALA HA H 3.738 0.020 1 407 170 36 ALA HB H 1.231 0.020 1 408 170 36 ALA C C 178.862 0.400 1 409 170 36 ALA CA C 55.351 0.400 1 410 170 36 ALA CB C 18.295 0.400 1 411 170 36 ALA N N 120.641 0.400 1 412 171 37 GLU H H 8.412 0.020 1 413 171 37 GLU HA H 3.867 0.020 1 414 171 37 GLU HB2 H 2.167 0.020 2 415 171 37 GLU HB3 H 1.905 0.020 2 416 171 37 GLU HG2 H 2.446 0.020 2 417 171 37 GLU HG3 H 2.165 0.020 2 418 171 37 GLU C C 179.255 0.400 1 419 171 37 GLU CA C 59.543 0.400 1 420 171 37 GLU CB C 29.569 0.400 1 421 171 37 GLU CG C 36.953 0.400 1 422 171 37 GLU N N 118.224 0.400 1 423 172 38 GLU H H 8.019 0.020 1 424 172 38 GLU HA H 3.952 0.020 1 425 172 38 GLU HB2 H 2.243 0.020 2 426 172 38 GLU HB3 H 2.093 0.020 2 427 172 38 GLU HG2 H 2.446 0.020 2 428 172 38 GLU HG3 H 2.235 0.020 2 429 172 38 GLU C C 180.250 0.400 1 430 172 38 GLU CA C 59.627 0.400 1 431 172 38 GLU CB C 29.368 0.400 1 432 172 38 GLU CG C 36.322 0.400 1 433 172 38 GLU N N 121.250 0.400 1 434 173 39 ILE H H 8.174 0.020 1 435 173 39 ILE HA H 3.643 0.020 1 436 173 39 ILE HB H 1.704 0.020 1 437 173 39 ILE HD1 H 0.560 0.020 1 438 173 39 ILE HG12 H 1.760 0.020 2 439 173 39 ILE HG13 H 0.877 0.020 2 440 173 39 ILE HG2 H 0.629 0.020 1 441 173 39 ILE C C 177.568 0.400 1 442 173 39 ILE CA C 64.869 0.400 1 443 173 39 ILE CB C 38.160 0.400 1 444 173 39 ILE CD1 C 14.924 0.400 1 445 173 39 ILE CG1 C 29.017 0.400 1 446 173 39 ILE CG2 C 18.754 0.400 1 447 173 39 ILE N N 121.527 0.400 1 448 174 40 GLN H H 8.860 0.020 1 449 174 40 GLN HA H 3.533 0.020 1 450 174 40 GLN HB2 H 2.506 0.020 2 451 174 40 GLN HB3 H 1.846 0.020 2 452 174 40 GLN HE21 H 7.437 0.020 2 453 174 40 GLN HE22 H 6.635 0.020 2 454 174 40 GLN HG2 H 2.615 0.020 2 455 174 40 GLN HG3 H 2.405 0.020 2 456 174 40 GLN C C 179.022 0.400 1 457 174 40 GLN CA C 61.316 0.400 1 458 174 40 GLN CB C 26.604 0.400 1 459 174 40 GLN CG C 33.836 0.400 1 460 174 40 GLN N N 121.956 0.400 1 461 174 40 GLN NE2 N 110.601 0.400 1 462 175 41 LYS H H 7.879 0.020 1 463 175 41 LYS HA H 3.777 0.020 1 464 175 41 LYS HB2 H 1.926 0.020 2 465 175 41 LYS HB3 H 1.853 0.020 2 466 175 41 LYS HD2 H 1.727 0.020 2 467 175 41 LYS HD3 H 1.667 0.020 2 468 175 41 LYS HE2 H 2.954 0.020 2 469 175 41 LYS HE3 H 2.954 0.020 2 470 175 41 LYS HG2 H 1.735 0.020 2 471 175 41 LYS HG3 H 1.507 0.020 2 472 175 41 LYS C C 178.779 0.400 1 473 175 41 LYS CA C 59.701 0.400 1 474 175 41 LYS CB C 32.581 0.400 1 475 175 41 LYS CD C 29.273 0.400 1 476 175 41 LYS CE C 42.253 0.400 1 477 175 41 LYS CG C 25.350 0.400 1 478 175 41 LYS N N 119.012 0.400 1 479 176 42 GLU H H 7.447 0.020 1 480 176 42 GLU HA H 4.059 0.020 1 481 176 42 GLU HB2 H 2.084 0.020 2 482 176 42 GLU HB3 H 2.025 0.020 2 483 176 42 GLU HG2 H 2.201 0.020 2 484 176 42 GLU HG3 H 2.201 0.020 2 485 176 42 GLU C C 180.058 0.400 1 486 176 42 GLU CA C 59.456 0.400 1 487 176 42 GLU CB C 29.923 0.400 1 488 176 42 GLU CG C 35.481 0.400 1 489 176 42 GLU N N 120.054 0.400 1 490 177 43 VAL H H 8.618 0.020 1 491 177 43 VAL HA H 3.986 0.020 1 492 177 43 VAL HB H 2.207 0.020 1 493 177 43 VAL HG1 H 0.832 0.020 2 494 177 43 VAL HG2 H 1.041 0.020 2 495 177 43 VAL C C 176.459 0.400 1 496 177 43 VAL CA C 63.923 0.400 1 497 177 43 VAL CB C 31.899 0.400 1 498 177 43 VAL CG1 C 23.189 0.400 1 499 177 43 VAL CG2 C 21.407 0.400 1 500 177 43 VAL N N 114.191 0.400 1 501 178 44 SER H H 8.052 0.020 1 502 178 44 SER HA H 4.098 0.020 1 503 178 44 SER HB2 H 3.941 0.020 2 504 178 44 SER HB3 H 3.856 0.020 2 505 178 44 SER C C 176.548 0.400 1 506 178 44 SER CA C 61.160 0.400 1 507 178 44 SER CB C 62.959 0.400 1 508 178 44 SER N N 114.202 0.400 1 509 179 45 LYS H H 7.083 0.020 1 510 179 45 LYS HA H 4.140 0.020 1 511 179 45 LYS HB2 H 1.899 0.020 2 512 179 45 LYS HB3 H 1.899 0.020 2 513 179 45 LYS HD2 H 1.699 0.020 2 514 179 45 LYS HD3 H 1.699 0.020 2 515 179 45 LYS HE2 H 2.955 0.020 2 516 179 45 LYS HE3 H 2.955 0.020 2 517 179 45 LYS HG2 H 1.591 0.020 2 518 179 45 LYS HG3 H 1.458 0.020 2 519 179 45 LYS C C 177.288 0.400 1 520 179 45 LYS CA C 58.469 0.400 1 521 179 45 LYS CB C 32.671 0.400 1 522 179 45 LYS CD C 29.336 0.400 1 523 179 45 LYS CE C 42.187 0.400 1 524 179 45 LYS CG C 24.849 0.400 1 525 179 45 LYS N N 120.935 0.400 1 526 180 46 ASP H H 7.098 0.020 1 527 180 46 ASP HA H 4.917 0.020 1 528 180 46 ASP HB2 H 2.852 0.020 2 529 180 46 ASP HB3 H 2.561 0.020 2 530 180 46 ASP CA C 51.492 0.400 1 531 180 46 ASP CB C 40.595 0.400 1 532 180 46 ASP N N 112.836 0.400 1 533 181 47 PRO HA H 4.681 0.020 1 534 181 47 PRO HB2 H 2.256 0.020 2 535 181 47 PRO HB3 H 2.041 0.020 2 536 181 47 PRO HD2 H 3.829 0.020 2 537 181 47 PRO HD3 H 3.595 0.020 2 538 181 47 PRO HG2 H 2.162 0.020 2 539 181 47 PRO HG3 H 2.162 0.020 2 540 181 47 PRO C C 179.248 0.400 1 541 181 47 PRO CA C 64.718 0.400 1 542 181 47 PRO CB C 32.159 0.400 1 543 181 47 PRO CD C 50.504 0.400 1 544 181 47 PRO CG C 27.206 0.400 1 545 182 48 SER H H 8.248 0.020 1 546 182 48 SER HA H 4.378 0.020 1 547 182 48 SER HB2 H 4.044 0.020 2 548 182 48 SER HB3 H 3.979 0.020 2 549 182 48 SER C C 176.071 0.400 1 550 182 48 SER CA C 61.377 0.400 1 551 182 48 SER CB C 62.455 0.400 1 552 182 48 SER N N 116.986 0.400 1 553 183 49 LYS H H 7.842 0.020 1 554 183 49 LYS HA H 4.482 0.020 1 555 183 49 LYS HB2 H 2.024 0.020 2 556 183 49 LYS HB3 H 1.791 0.020 2 557 183 49 LYS HD2 H 1.612 0.020 2 558 183 49 LYS HD3 H 1.612 0.020 2 559 183 49 LYS HE2 H 2.944 0.020 2 560 183 49 LYS HE3 H 2.944 0.020 2 561 183 49 LYS HG2 H 1.474 0.020 2 562 183 49 LYS HG3 H 1.416 0.020 2 563 183 49 LYS C C 175.605 0.400 1 564 183 49 LYS CA C 55.824 0.400 1 565 183 49 LYS CB C 32.834 0.400 1 566 183 49 LYS CD C 29.152 0.400 1 567 183 49 LYS CE C 42.216 0.400 1 568 183 49 LYS CG C 25.185 0.400 1 569 183 49 LYS N N 121.698 0.400 1 570 184 50 PHE H H 7.634 0.020 1 571 184 50 PHE HA H 3.510 0.020 1 572 184 50 PHE HB2 H 3.260 0.020 2 573 184 50 PHE HB3 H 3.151 0.020 2 574 184 50 PHE HD1 H 6.947 0.020 3 575 184 50 PHE HD2 H 6.947 0.020 3 576 184 50 PHE HE1 H 6.943 0.020 3 577 184 50 PHE HE2 H 6.943 0.020 3 578 184 50 PHE HZ H 6.932 0.020 1 579 184 50 PHE C C 176.214 0.400 1 580 184 50 PHE CA C 63.276 0.400 1 581 184 50 PHE CB C 40.948 0.400 1 582 184 50 PHE CD1 C 131.902 0.400 1 583 184 50 PHE CE1 C 131.902 0.400 1 584 184 50 PHE CZ C 130.577 0.400 1 585 184 50 PHE N N 120.120 0.400 1 586 185 51 GLY H H 8.855 0.020 1 587 185 51 GLY HA2 H 3.993 0.020 2 588 185 51 GLY HA3 H 3.958 0.020 2 589 185 51 GLY C C 175.169 0.400 1 590 185 51 GLY CA C 47.475 0.400 1 591 185 51 GLY N N 105.550 0.400 1 592 186 52 GLU H H 7.917 0.020 1 593 186 52 GLU HA H 4.006 0.020 1 594 186 52 GLU HB2 H 2.075 0.020 2 595 186 52 GLU HB3 H 2.011 0.020 2 596 186 52 GLU HG2 H 2.290 0.020 2 597 186 52 GLU HG3 H 2.233 0.020 2 598 186 52 GLU C C 179.499 0.400 1 599 186 52 GLU CA C 58.904 0.400 1 600 186 52 GLU CB C 29.700 0.400 1 601 186 52 GLU CG C 36.346 0.400 1 602 186 52 GLU N N 121.929 0.400 1 603 187 53 ILE H H 7.936 0.020 1 604 187 53 ILE HA H 3.648 0.020 1 605 187 53 ILE HB H 1.478 0.020 1 606 187 53 ILE HD1 H 0.636 0.020 1 607 187 53 ILE HG12 H 1.530 0.020 2 608 187 53 ILE HG13 H 1.132 0.020 2 609 187 53 ILE HG2 H 0.643 0.020 1 610 187 53 ILE C C 177.886 0.400 1 611 187 53 ILE CA C 64.366 0.400 1 612 187 53 ILE CB C 36.478 0.400 1 613 187 53 ILE CD1 C 12.343 0.400 1 614 187 53 ILE CG1 C 29.148 0.400 1 615 187 53 ILE CG2 C 17.866 0.400 1 616 187 53 ILE N N 120.991 0.400 1 617 188 54 ALA H H 8.895 0.020 1 618 188 54 ALA HA H 3.629 0.020 1 619 188 54 ALA HB H 1.220 0.020 1 620 188 54 ALA C C 179.437 0.400 1 621 188 54 ALA CA C 55.974 0.400 1 622 188 54 ALA CB C 17.591 0.400 1 623 188 54 ALA N N 125.308 0.400 1 624 189 55 LYS H H 8.049 0.020 1 625 189 55 LYS HA H 4.106 0.020 1 626 189 55 LYS HB2 H 2.016 0.020 2 627 189 55 LYS HB3 H 1.817 0.020 2 628 189 55 LYS HD2 H 1.749 0.020 2 629 189 55 LYS HD3 H 1.749 0.020 2 630 189 55 LYS HE2 H 2.986 0.020 2 631 189 55 LYS HE3 H 2.986 0.020 2 632 189 55 LYS HG2 H 1.594 0.020 2 633 189 55 LYS HG3 H 1.512 0.020 2 634 189 55 LYS C C 178.995 0.400 1 635 189 55 LYS CA C 59.312 0.400 1 636 189 55 LYS CB C 32.647 0.400 1 637 189 55 LYS CD C 29.700 0.400 1 638 189 55 LYS CE C 42.143 0.400 1 639 189 55 LYS CG C 24.848 0.400 1 640 189 55 LYS N N 116.835 0.400 1 641 190 56 LYS H H 7.215 0.020 1 642 190 56 LYS HA H 4.172 0.020 1 643 190 56 LYS HB2 H 1.849 0.020 2 644 190 56 LYS HB3 H 1.849 0.020 2 645 190 56 LYS HD2 H 1.634 0.020 2 646 190 56 LYS HD3 H 1.634 0.020 2 647 190 56 LYS HE2 H 2.932 0.020 2 648 190 56 LYS HE3 H 2.932 0.020 2 649 190 56 LYS HG2 H 1.497 0.020 2 650 190 56 LYS HG3 H 1.357 0.020 2 651 190 56 LYS C C 177.897 0.400 1 652 190 56 LYS CA C 58.418 0.400 1 653 190 56 LYS CB C 34.652 0.400 1 654 190 56 LYS CD C 29.364 0.400 1 655 190 56 LYS CE C 42.124 0.400 1 656 190 56 LYS CG C 25.230 0.400 1 657 190 56 LYS N N 117.170 0.400 1 658 191 57 GLU H H 8.572 0.020 1 659 191 57 GLU HA H 4.643 0.020 1 660 191 57 GLU HB2 H 1.900 0.020 2 661 191 57 GLU HB3 H 1.415 0.020 2 662 191 57 GLU HG2 H 2.150 0.020 2 663 191 57 GLU HG3 H 2.054 0.020 2 664 191 57 GLU C C 177.903 0.400 1 665 191 57 GLU CA C 55.708 0.400 1 666 191 57 GLU CB C 32.460 0.400 1 667 191 57 GLU CG C 34.404 0.400 1 668 191 57 GLU N N 113.316 0.400 1 669 192 58 SER H H 8.550 0.020 1 670 192 58 SER HA H 4.149 0.020 1 671 192 58 SER HB2 H 4.175 0.020 2 672 192 58 SER HB3 H 3.728 0.020 2 673 192 58 SER C C 176.161 0.400 1 674 192 58 SER CA C 58.403 0.400 1 675 192 58 SER CB C 64.392 0.400 1 676 192 58 SER N N 109.861 0.400 1 677 193 59 MET H H 9.533 0.020 1 678 193 59 MET HA H 4.457 0.020 1 679 193 59 MET HB2 H 2.487 0.020 2 680 193 59 MET HB3 H 1.558 0.020 2 681 193 59 MET HE H 2.289 0.020 1 682 193 59 MET HG2 H 2.979 0.020 2 683 193 59 MET HG3 H 2.763 0.020 2 684 193 59 MET C C 175.204 0.400 1 685 193 59 MET CA C 55.781 0.400 1 686 193 59 MET CB C 32.855 0.400 1 687 193 59 MET CE C 18.156 0.400 1 688 193 59 MET CG C 33.166 0.400 1 689 193 59 MET N N 124.493 0.400 1 690 194 60 ASP H H 7.514 0.020 1 691 194 60 ASP HA H 4.886 0.020 1 692 194 60 ASP HB2 H 2.650 0.020 2 693 194 60 ASP HB3 H 2.418 0.020 2 694 194 60 ASP C C 175.517 0.400 1 695 194 60 ASP CA C 52.286 0.400 1 696 194 60 ASP CB C 40.222 0.400 1 697 194 60 ASP N N 117.785 0.400 1 698 195 61 THR H H 8.118 0.020 1 699 195 61 THR HA H 3.918 0.020 1 700 195 61 THR HB H 4.174 0.020 1 701 195 61 THR HG2 H 1.272 0.020 1 702 195 61 THR C C 176.269 0.400 1 703 195 61 THR CA C 65.469 0.400 1 704 195 61 THR CB C 68.741 0.400 1 705 195 61 THR CG2 C 22.040 0.400 1 706 195 61 THR N N 120.765 0.400 1 707 196 62 GLY H H 8.399 0.020 1 708 196 62 GLY HA2 H 3.932 0.020 2 709 196 62 GLY HA3 H 3.900 0.020 2 710 196 62 GLY C C 174.948 0.400 1 711 196 62 GLY CA C 46.768 0.400 1 712 196 62 GLY N N 108.183 0.400 1 713 197 63 SER H H 7.265 0.020 1 714 197 63 SER HA H 4.554 0.020 1 715 197 63 SER HB2 H 3.815 0.020 2 716 197 63 SER HB3 H 3.729 0.020 2 717 197 63 SER C C 177.630 0.400 1 718 197 63 SER CA C 59.550 0.400 1 719 197 63 SER CB C 65.504 0.400 1 720 197 63 SER N N 111.815 0.400 1 721 198 64 ALA H H 8.675 0.020 1 722 198 64 ALA HA H 3.801 0.020 1 723 198 64 ALA HB H 1.406 0.020 1 724 198 64 ALA C C 178.492 0.400 1 725 198 64 ALA CA C 56.794 0.400 1 726 198 64 ALA CB C 18.951 0.400 1 727 198 64 ALA N N 131.710 0.400 1 728 199 65 LYS H H 7.666 0.020 1 729 199 65 LYS HA H 4.175 0.020 1 730 199 65 LYS HB2 H 1.937 0.020 2 731 199 65 LYS HB3 H 1.844 0.020 2 732 199 65 LYS HD2 H 1.694 0.020 2 733 199 65 LYS HD3 H 1.694 0.020 2 734 199 65 LYS HE2 H 2.988 0.020 2 735 199 65 LYS HE3 H 2.988 0.020 2 736 199 65 LYS HG2 H 1.525 0.020 2 737 199 65 LYS HG3 H 1.525 0.020 2 738 199 65 LYS C C 177.159 0.400 1 739 199 65 LYS CA C 57.735 0.400 1 740 199 65 LYS CB C 31.948 0.400 1 741 199 65 LYS CD C 29.277 0.400 1 742 199 65 LYS CE C 42.239 0.400 1 743 199 65 LYS CG C 25.070 0.400 1 744 199 65 LYS N N 111.375 0.400 1 745 200 66 LYS H H 7.545 0.020 1 746 200 66 LYS HA H 4.612 0.020 1 747 200 66 LYS HB2 H 2.135 0.020 2 748 200 66 LYS HB3 H 1.736 0.020 2 749 200 66 LYS HD2 H 1.696 0.020 2 750 200 66 LYS HD3 H 1.696 0.020 2 751 200 66 LYS HE2 H 2.991 0.020 2 752 200 66 LYS HE3 H 2.991 0.020 2 753 200 66 LYS HG2 H 1.484 0.020 2 754 200 66 LYS HG3 H 1.385 0.020 2 755 200 66 LYS C C 175.609 0.400 1 756 200 66 LYS CA C 54.468 0.400 1 757 200 66 LYS CB C 31.525 0.400 1 758 200 66 LYS CD C 29.314 0.400 1 759 200 66 LYS CE C 42.204 0.400 1 760 200 66 LYS CG C 24.653 0.400 1 761 200 66 LYS N N 121.421 0.400 1 762 201 67 ASP H H 7.630 0.020 1 763 201 67 ASP HA H 4.306 0.020 1 764 201 67 ASP HB2 H 3.045 0.020 2 765 201 67 ASP HB3 H 2.936 0.020 2 766 201 67 ASP C C 175.025 0.400 1 767 201 67 ASP CA C 56.400 0.400 1 768 201 67 ASP CB C 38.315 0.400 1 769 201 67 ASP N N 116.216 0.400 1 770 202 68 GLY H H 8.368 0.020 1 771 202 68 GLY HA2 H 4.316 0.020 2 772 202 68 GLY HA3 H 3.731 0.020 2 773 202 68 GLY C C 174.139 0.400 1 774 202 68 GLY CA C 45.514 0.400 1 775 202 68 GLY N N 105.095 0.400 1 776 203 69 GLU H H 7.534 0.020 1 777 203 69 GLU HA H 4.479 0.020 1 778 203 69 GLU HB2 H 2.144 0.020 2 779 203 69 GLU HB3 H 2.047 0.020 2 780 203 69 GLU HG2 H 2.545 0.020 2 781 203 69 GLU HG3 H 2.227 0.020 2 782 203 69 GLU C C 176.961 0.400 1 783 203 69 GLU CA C 58.549 0.400 1 784 203 69 GLU CB C 30.998 0.400 1 785 203 69 GLU CG C 36.769 0.400 1 786 203 69 GLU N N 120.426 0.400 1 787 204 70 LEU H H 8.962 0.020 1 788 204 70 LEU HA H 4.438 0.020 1 789 204 70 LEU HB2 H 1.593 0.020 2 790 204 70 LEU HB3 H 1.232 0.020 2 791 204 70 LEU HD1 H 0.284 0.020 2 792 204 70 LEU HD2 H 0.615 0.020 2 793 204 70 LEU HG H 1.620 0.020 1 794 204 70 LEU C C 178.648 0.400 1 795 204 70 LEU CA C 53.977 0.400 1 796 204 70 LEU CB C 43.612 0.400 1 797 204 70 LEU CD1 C 25.062 0.400 1 798 204 70 LEU CD2 C 22.236 0.400 1 799 204 70 LEU CG C 26.184 0.400 1 800 204 70 LEU N N 122.066 0.400 1 801 205 71 GLY H H 8.104 0.020 1 802 205 71 GLY HA2 H 4.165 0.020 2 803 205 71 GLY HA3 H 3.552 0.020 2 804 205 71 GLY C C 173.098 0.400 1 805 205 71 GLY CA C 44.723 0.400 1 806 205 71 GLY N N 110.168 0.400 1 807 206 72 TYR H H 8.457 0.020 1 808 206 72 TYR HA H 4.184 0.020 1 809 206 72 TYR HB2 H 2.800 0.020 2 810 206 72 TYR HB3 H 2.542 0.020 2 811 206 72 TYR HD1 H 6.982 0.020 3 812 206 72 TYR HD2 H 6.982 0.020 3 813 206 72 TYR HE1 H 6.798 0.020 3 814 206 72 TYR HE2 H 6.798 0.020 3 815 206 72 TYR C C 175.975 0.400 1 816 206 72 TYR CA C 59.722 0.400 1 817 206 72 TYR CB C 38.378 0.400 1 818 206 72 TYR CD1 C 132.964 0.400 1 819 206 72 TYR CE1 C 118.297 0.400 1 820 206 72 TYR N N 120.171 0.400 1 821 207 73 VAL H H 8.782 0.020 1 822 207 73 VAL HA H 4.056 0.020 1 823 207 73 VAL HB H 2.018 0.020 1 824 207 73 VAL HG1 H 0.912 0.020 2 825 207 73 VAL HG2 H 0.837 0.020 2 826 207 73 VAL C C 174.901 0.400 1 827 207 73 VAL CA C 62.202 0.400 1 828 207 73 VAL CB C 33.071 0.400 1 829 207 73 VAL CG1 C 22.295 0.400 1 830 207 73 VAL CG2 C 21.950 0.400 1 831 207 73 VAL N N 128.847 0.400 1 832 208 74 LEU H H 8.146 0.020 1 833 208 74 LEU HA H 4.944 0.020 1 834 208 74 LEU HB2 H 1.619 0.020 2 835 208 74 LEU HB3 H 1.458 0.020 2 836 208 74 LEU HD1 H 0.827 0.020 2 837 208 74 LEU HD2 H 0.872 0.020 2 838 208 74 LEU HG H 1.713 0.020 1 839 208 74 LEU C C 178.400 0.400 1 840 208 74 LEU CA C 53.520 0.400 1 841 208 74 LEU CB C 43.499 0.400 1 842 208 74 LEU CD1 C 24.110 0.400 1 843 208 74 LEU CD2 C 24.602 0.400 1 844 208 74 LEU CG C 27.904 0.400 1 845 208 74 LEU N N 127.599 0.400 1 846 209 75 LYS H H 8.403 0.020 1 847 209 75 LYS HA H 3.771 0.020 1 848 209 75 LYS HB2 H 1.562 0.020 2 849 209 75 LYS HB3 H 1.497 0.020 2 850 209 75 LYS HD2 H 1.233 0.020 2 851 209 75 LYS HD3 H 1.233 0.020 2 852 209 75 LYS HE2 H 2.334 0.020 2 853 209 75 LYS HE3 H 2.334 0.020 2 854 209 75 LYS HG2 H 1.014 0.020 2 855 209 75 LYS HG3 H 0.712 0.020 2 856 209 75 LYS C C 177.536 0.400 1 857 209 75 LYS CA C 58.385 0.400 1 858 209 75 LYS CB C 32.459 0.400 1 859 209 75 LYS CD C 29.101 0.400 1 860 209 75 LYS CE C 41.673 0.400 1 861 209 75 LYS CG C 25.619 0.400 1 862 209 75 LYS N N 123.798 0.400 1 863 210 76 GLY H H 9.997 0.020 1 864 210 76 GLY HA2 H 4.255 0.020 2 865 210 76 GLY HA3 H 3.791 0.020 2 866 210 76 GLY C C 175.091 0.400 1 867 210 76 GLY CA C 45.465 0.400 1 868 210 76 GLY N N 114.705 0.400 1 869 211 77 GLN H H 7.726 0.020 1 870 211 77 GLN HA H 4.373 0.020 1 871 211 77 GLN HB2 H 2.214 0.020 2 872 211 77 GLN HB3 H 2.150 0.020 2 873 211 77 GLN HE21 H 7.598 0.020 2 874 211 77 GLN HE22 H 6.978 0.020 2 875 211 77 GLN HG2 H 2.364 0.020 2 876 211 77 GLN HG3 H 2.234 0.020 2 877 211 77 GLN C C 176.301 0.400 1 878 211 77 GLN CA C 57.074 0.400 1 879 211 77 GLN CB C 30.798 0.400 1 880 211 77 GLN CG C 34.119 0.400 1 881 211 77 GLN N N 118.702 0.400 1 882 211 77 GLN NE2 N 113.371 0.400 1 883 212 78 THR H H 8.225 0.020 1 884 212 78 THR HA H 4.620 0.020 1 885 212 78 THR HB H 3.942 0.020 1 886 212 78 THR HG2 H 0.954 0.020 1 887 212 78 THR C C 173.920 0.400 1 888 212 78 THR CA C 60.087 0.400 1 889 212 78 THR CB C 71.412 0.400 1 890 212 78 THR CG2 C 21.787 0.400 1 891 212 78 THR N N 111.935 0.400 1 892 213 79 ASP H H 8.372 0.020 1 893 213 79 ASP HA H 4.470 0.020 1 894 213 79 ASP HB2 H 2.803 0.020 2 895 213 79 ASP HB3 H 2.652 0.020 2 896 213 79 ASP C C 176.759 0.400 1 897 213 79 ASP CA C 54.927 0.400 1 898 213 79 ASP CB C 43.859 0.400 1 899 213 79 ASP N N 122.093 0.400 1 900 214 80 LYS H H 8.740 0.020 1 901 214 80 LYS HA H 4.027 0.020 1 902 214 80 LYS HB2 H 1.842 0.020 2 903 214 80 LYS HB3 H 1.842 0.020 2 904 214 80 LYS HD2 H 1.671 0.020 2 905 214 80 LYS HD3 H 1.671 0.020 2 906 214 80 LYS HE2 H 2.998 0.020 2 907 214 80 LYS HE3 H 2.998 0.020 2 908 214 80 LYS HG2 H 1.486 0.020 2 909 214 80 LYS HG3 H 1.486 0.020 2 910 214 80 LYS C C 178.493 0.400 1 911 214 80 LYS CA C 59.802 0.400 1 912 214 80 LYS CB C 32.374 0.400 1 913 214 80 LYS CD C 29.001 0.400 1 914 214 80 LYS CE C 42.229 0.400 1 915 214 80 LYS CG C 24.312 0.400 1 916 214 80 LYS N N 124.685 0.400 1 917 215 81 ASP H H 8.556 0.020 1 918 215 81 ASP HA H 4.566 0.020 1 919 215 81 ASP HB2 H 2.816 0.020 2 920 215 81 ASP HB3 H 2.607 0.020 2 921 215 81 ASP C C 178.889 0.400 1 922 215 81 ASP CA C 58.046 0.400 1 923 215 81 ASP CB C 40.872 0.400 1 924 215 81 ASP N N 121.413 0.400 1 925 216 82 PHE H H 8.205 0.020 1 926 216 82 PHE HA H 3.686 0.020 1 927 216 82 PHE HB2 H 3.487 0.020 2 928 216 82 PHE HB3 H 2.450 0.020 2 929 216 82 PHE HD1 H 6.436 0.020 3 930 216 82 PHE HD2 H 6.436 0.020 3 931 216 82 PHE HE1 H 6.988 0.020 3 932 216 82 PHE HE2 H 6.988 0.020 3 933 216 82 PHE HZ H 6.597 0.020 1 934 216 82 PHE C C 175.919 0.400 1 935 216 82 PHE CA C 61.648 0.400 1 936 216 82 PHE CB C 39.743 0.400 1 937 216 82 PHE CD1 C 131.691 0.400 1 938 216 82 PHE CE1 C 130.458 0.400 1 939 216 82 PHE CZ C 128.222 0.400 1 940 216 82 PHE N N 124.401 0.400 1 941 217 83 GLU H H 8.887 0.020 1 942 217 83 GLU HA H 3.704 0.020 1 943 217 83 GLU HB2 H 2.317 0.020 2 944 217 83 GLU HB3 H 2.030 0.020 2 945 217 83 GLU HG2 H 2.250 0.020 2 946 217 83 GLU HG3 H 1.962 0.020 2 947 217 83 GLU C C 177.788 0.400 1 948 217 83 GLU CA C 60.545 0.400 1 949 217 83 GLU CB C 30.639 0.400 1 950 217 83 GLU CG C 37.779 0.400 1 951 217 83 GLU N N 119.421 0.400 1 952 218 84 LYS H H 8.055 0.020 1 953 218 84 LYS HA H 3.947 0.020 1 954 218 84 LYS HB2 H 1.965 0.020 2 955 218 84 LYS HB3 H 1.850 0.020 2 956 218 84 LYS HD2 H 1.714 0.020 2 957 218 84 LYS HD3 H 1.714 0.020 2 958 218 84 LYS HE2 H 2.968 0.020 2 959 218 84 LYS HE3 H 2.968 0.020 2 960 218 84 LYS HG2 H 1.576 0.020 2 961 218 84 LYS HG3 H 1.441 0.020 2 962 218 84 LYS C C 178.783 0.400 1 963 218 84 LYS CA C 59.327 0.400 1 964 218 84 LYS CB C 32.539 0.400 1 965 218 84 LYS CD C 29.470 0.400 1 966 218 84 LYS CE C 42.146 0.400 1 967 218 84 LYS CG C 24.877 0.400 1 968 218 84 LYS N N 117.821 0.400 1 969 219 85 ALA H H 7.059 0.020 1 970 219 85 ALA HA H 4.040 0.020 1 971 219 85 ALA HB H 1.317 0.020 1 972 219 85 ALA C C 179.794 0.400 1 973 219 85 ALA CA C 54.407 0.400 1 974 219 85 ALA CB C 20.130 0.400 1 975 219 85 ALA N N 118.905 0.400 1 976 220 86 LEU H H 8.157 0.020 1 977 220 86 LEU HA H 3.692 0.020 1 978 220 86 LEU HB2 H 1.782 0.020 2 979 220 86 LEU HB3 H 0.958 0.020 2 980 220 86 LEU HD1 H 0.654 0.020 2 981 220 86 LEU HD2 H 0.559 0.020 2 982 220 86 LEU HG H 0.657 0.020 1 983 220 86 LEU C C 178.330 0.400 1 984 220 86 LEU CA C 57.752 0.400 1 985 220 86 LEU CB C 41.464 0.400 1 986 220 86 LEU CD1 C 26.671 0.400 1 987 220 86 LEU CD2 C 22.529 0.400 1 988 220 86 LEU CG C 27.270 0.400 1 989 220 86 LEU N N 118.606 0.400 1 990 221 87 PHE H H 8.349 0.020 1 991 221 87 PHE HA H 3.861 0.020 1 992 221 87 PHE HB2 H 3.205 0.020 2 993 221 87 PHE HB3 H 2.978 0.020 2 994 221 87 PHE HD1 H 7.547 0.020 3 995 221 87 PHE HD2 H 7.547 0.020 3 996 221 87 PHE HE1 H 7.541 0.020 3 997 221 87 PHE HE2 H 7.541 0.020 3 998 221 87 PHE HZ H 7.206 0.020 1 999 221 87 PHE C C 176.176 0.400 1 1000 221 87 PHE CA C 61.780 0.400 1 1001 221 87 PHE CB C 37.549 0.400 1 1002 221 87 PHE CD1 C 131.639 0.400 1 1003 221 87 PHE CE1 C 131.639 0.400 1 1004 221 87 PHE CZ C 130.023 0.400 1 1005 221 87 PHE N N 112.449 0.400 1 1006 222 88 LYS H H 7.061 0.020 1 1007 222 88 LYS HA H 4.380 0.020 1 1008 222 88 LYS HB2 H 1.885 0.020 2 1009 222 88 LYS HB3 H 1.853 0.020 2 1010 222 88 LYS HD2 H 1.671 0.020 2 1011 222 88 LYS HD3 H 1.671 0.020 2 1012 222 88 LYS HE2 H 2.976 0.020 2 1013 222 88 LYS HE3 H 2.976 0.020 2 1014 222 88 LYS HG2 H 1.568 0.020 2 1015 222 88 LYS HG3 H 1.568 0.020 2 1016 222 88 LYS C C 177.089 0.400 1 1017 222 88 LYS CA C 56.726 0.400 1 1018 222 88 LYS CB C 33.738 0.400 1 1019 222 88 LYS CD C 29.397 0.400 1 1020 222 88 LYS CE C 42.122 0.400 1 1021 222 88 LYS CG C 24.822 0.400 1 1022 222 88 LYS N N 118.308 0.400 1 1023 223 89 LEU H H 7.270 0.020 1 1024 223 89 LEU HA H 4.168 0.020 1 1025 223 89 LEU HB2 H 1.827 0.020 2 1026 223 89 LEU HB3 H 1.461 0.020 2 1027 223 89 LEU HD1 H 0.712 0.020 2 1028 223 89 LEU HD2 H 0.535 0.020 2 1029 223 89 LEU HG H 2.071 0.020 1 1030 223 89 LEU C C 177.528 0.400 1 1031 223 89 LEU CA C 55.279 0.400 1 1032 223 89 LEU CB C 43.240 0.400 1 1033 223 89 LEU CD1 C 26.099 0.400 1 1034 223 89 LEU CD2 C 22.103 0.400 1 1035 223 89 LEU CG C 25.347 0.400 1 1036 223 89 LEU N N 121.317 0.400 1 1037 224 90 LYS H H 8.788 0.020 1 1038 224 90 LYS HA H 4.359 0.020 1 1039 224 90 LYS HB2 H 1.835 0.020 2 1040 224 90 LYS HB3 H 1.551 0.020 2 1041 224 90 LYS HD2 H 1.666 0.020 2 1042 224 90 LYS HD3 H 1.666 0.020 2 1043 224 90 LYS HE2 H 2.992 0.020 2 1044 224 90 LYS HE3 H 2.992 0.020 2 1045 224 90 LYS HG2 H 1.531 0.020 2 1046 224 90 LYS HG3 H 1.458 0.020 2 1047 224 90 LYS C C 175.839 0.400 1 1048 224 90 LYS CA C 54.772 0.400 1 1049 224 90 LYS CB C 33.232 0.400 1 1050 224 90 LYS CD C 28.886 0.400 1 1051 224 90 LYS CE C 42.172 0.400 1 1052 224 90 LYS CG C 25.181 0.400 1 1053 224 90 LYS N N 123.558 0.400 1 1054 225 91 ASP H H 8.125 0.020 1 1055 225 91 ASP HA H 3.958 0.020 1 1056 225 91 ASP HB2 H 2.482 0.020 2 1057 225 91 ASP HB3 H 2.423 0.020 2 1058 225 91 ASP C C 177.452 0.400 1 1059 225 91 ASP CA C 56.642 0.400 1 1060 225 91 ASP CB C 40.269 0.400 1 1061 225 91 ASP N N 119.419 0.400 1 1062 226 92 GLY H H 8.681 0.020 1 1063 226 92 GLY HA2 H 4.131 0.020 2 1064 226 92 GLY HA3 H 3.579 0.020 2 1065 226 92 GLY C C 173.614 0.400 1 1066 226 92 GLY CA C 45.564 0.400 1 1067 226 92 GLY N N 113.802 0.400 1 1068 227 93 GLU H H 8.104 0.020 1 1069 227 93 GLU HA H 4.232 0.020 1 1070 227 93 GLU HB2 H 2.038 0.020 2 1071 227 93 GLU HB3 H 2.038 0.020 2 1072 227 93 GLU HG2 H 2.242 0.020 2 1073 227 93 GLU HG3 H 2.153 0.020 2 1074 227 93 GLU C C 174.282 0.400 1 1075 227 93 GLU CA C 56.651 0.400 1 1076 227 93 GLU CB C 32.190 0.400 1 1077 227 93 GLU CG C 37.242 0.400 1 1078 227 93 GLU N N 121.527 0.400 1 1079 228 94 VAL H H 7.918 0.020 1 1080 228 94 VAL HA H 4.857 0.020 1 1081 228 94 VAL HB H 1.867 0.020 1 1082 228 94 VAL HG1 H 1.087 0.020 2 1083 228 94 VAL HG2 H 0.907 0.020 2 1084 228 94 VAL C C 176.556 0.400 1 1085 228 94 VAL CA C 60.309 0.400 1 1086 228 94 VAL CB C 33.847 0.400 1 1087 228 94 VAL CG1 C 21.922 0.400 1 1088 228 94 VAL CG2 C 21.370 0.400 1 1089 228 94 VAL N N 119.768 0.400 1 1090 229 95 SER H H 9.659 0.020 1 1091 229 95 SER HA H 4.313 0.020 1 1092 229 95 SER HB2 H 4.404 0.020 2 1093 229 95 SER HB3 H 3.763 0.020 2 1094 229 95 SER C C 174.641 0.400 1 1095 229 95 SER CA C 59.208 0.400 1 1096 229 95 SER CB C 66.080 0.400 1 1097 229 95 SER N N 124.903 0.400 1 1098 230 96 GLU H H 8.014 0.020 1 1099 230 96 GLU HA H 4.376 0.020 1 1100 230 96 GLU HB2 H 2.210 0.020 2 1101 230 96 GLU HB3 H 1.876 0.020 2 1102 230 96 GLU HG2 H 2.357 0.020 2 1103 230 96 GLU HG3 H 2.252 0.020 2 1104 230 96 GLU C C 176.641 0.400 1 1105 230 96 GLU CA C 56.236 0.400 1 1106 230 96 GLU CB C 30.324 0.400 1 1107 230 96 GLU CG C 36.244 0.400 1 1108 230 96 GLU N N 115.510 0.400 1 1109 231 97 VAL H H 8.741 0.020 1 1110 231 97 VAL HA H 4.171 0.020 1 1111 231 97 VAL HB H 2.042 0.020 1 1112 231 97 VAL HG1 H 0.983 0.020 2 1113 231 97 VAL HG2 H 0.828 0.020 2 1114 231 97 VAL C C 176.684 0.400 1 1115 231 97 VAL CA C 65.418 0.400 1 1116 231 97 VAL CB C 31.218 0.400 1 1117 231 97 VAL CG1 C 23.805 0.400 1 1118 231 97 VAL CG2 C 23.400 0.400 1 1119 231 97 VAL N N 121.289 0.400 1 1120 232 98 VAL H H 9.218 0.020 1 1121 232 98 VAL HA H 4.405 0.020 1 1122 232 98 VAL HB H 1.889 0.020 1 1123 232 98 VAL HG1 H 0.901 0.020 2 1124 232 98 VAL HG2 H 0.783 0.020 2 1125 232 98 VAL C C 174.258 0.400 1 1126 232 98 VAL CA C 60.937 0.400 1 1127 232 98 VAL CB C 35.825 0.400 1 1128 232 98 VAL CG1 C 20.591 0.400 1 1129 232 98 VAL CG2 C 20.246 0.400 1 1130 232 98 VAL N N 130.544 0.400 1 1131 233 99 LYS H H 8.800 0.020 1 1132 233 99 LYS HA H 4.853 0.020 1 1133 233 99 LYS HB2 H 1.813 0.020 2 1134 233 99 LYS HB3 H 1.647 0.020 2 1135 233 99 LYS HD2 H 1.558 0.020 2 1136 233 99 LYS HD3 H 1.330 0.020 2 1137 233 99 LYS HE2 H 2.806 0.020 2 1138 233 99 LYS HE3 H 2.749 0.020 2 1139 233 99 LYS HG2 H 1.222 0.020 2 1140 233 99 LYS HG3 H 0.646 0.020 2 1141 233 99 LYS C C 175.274 0.400 1 1142 233 99 LYS CA C 55.499 0.400 1 1143 233 99 LYS CB C 34.452 0.400 1 1144 233 99 LYS CD C 28.988 0.400 1 1145 233 99 LYS CE C 42.379 0.400 1 1146 233 99 LYS CG C 25.007 0.400 1 1147 233 99 LYS N N 130.477 0.400 1 1148 234 100 SER H H 9.585 0.020 1 1149 234 100 SER HA H 5.150 0.020 1 1150 234 100 SER HB2 H 4.502 0.020 2 1151 234 100 SER HB3 H 3.769 0.020 2 1152 234 100 SER C C 175.493 0.400 1 1153 234 100 SER CA C 56.927 0.400 1 1154 234 100 SER CB C 67.309 0.400 1 1155 234 100 SER N N 125.814 0.400 1 1156 235 101 SER H H 8.631 0.020 1 1157 235 101 SER HA H 4.106 0.020 1 1158 235 101 SER HB2 H 3.698 0.020 2 1159 235 101 SER HB3 H 3.618 0.020 2 1160 235 101 SER C C 175.385 0.400 1 1161 235 101 SER CA C 61.123 0.400 1 1162 235 101 SER CB C 62.818 0.400 1 1163 235 101 SER N N 115.089 0.400 1 1164 236 102 PHE H H 8.957 0.020 1 1165 236 102 PHE HA H 4.610 0.020 1 1166 236 102 PHE HB2 H 3.128 0.020 2 1167 236 102 PHE HB3 H 2.817 0.020 2 1168 236 102 PHE HD1 H 7.320 0.020 4 1169 236 102 PHE HD2 H 7.320 0.020 4 1170 236 102 PHE HE1 H 7.320 0.020 4 1171 236 102 PHE HE2 H 7.320 0.020 4 1172 236 102 PHE HZ H 7.320 0.020 4 1173 236 102 PHE C C 176.453 0.400 1 1174 236 102 PHE CA C 58.382 0.400 1 1175 236 102 PHE CB C 40.275 0.400 1 1176 236 102 PHE CD1 C 131.258 0.400 1 1177 236 102 PHE N N 119.917 0.400 1 1178 237 103 GLY H H 7.377 0.020 1 1179 237 103 GLY HA2 H 4.453 0.020 2 1180 237 103 GLY HA3 H 3.472 0.020 2 1181 237 103 GLY C C 169.627 0.400 1 1182 237 103 GLY CA C 45.384 0.400 1 1183 237 103 GLY N N 108.809 0.400 1 1184 238 104 TYR H H 8.632 0.020 1 1185 238 104 TYR HA H 5.322 0.020 1 1186 238 104 TYR HB2 H 2.601 0.020 2 1187 238 104 TYR HB3 H 2.443 0.020 2 1188 238 104 TYR HD1 H 6.716 0.020 3 1189 238 104 TYR HD2 H 6.716 0.020 3 1190 238 104 TYR HE1 H 6.863 0.020 3 1191 238 104 TYR HE2 H 6.863 0.020 3 1192 238 104 TYR C C 175.043 0.400 1 1193 238 104 TYR CA C 57.627 0.400 1 1194 238 104 TYR CB C 41.711 0.400 1 1195 238 104 TYR CD1 C 132.294 0.400 1 1196 238 104 TYR CE1 C 118.246 0.400 1 1197 238 104 TYR N N 120.030 0.400 1 1198 239 105 HIS H H 10.070 0.020 1 1199 239 105 HIS HA H 6.046 0.020 1 1200 239 105 HIS HB2 H 3.103 0.020 2 1201 239 105 HIS HB3 H 3.103 0.020 2 1202 239 105 HIS HD2 H 7.077 0.020 1 1203 239 105 HIS HE1 H 7.661 0.020 1 1204 239 105 HIS C C 175.734 0.400 1 1205 239 105 HIS CA C 53.945 0.400 1 1206 239 105 HIS CB C 32.450 0.400 1 1207 239 105 HIS CD2 C 129.972 0.400 1 1208 239 105 HIS CE1 C 136.760 0.400 1 1209 239 105 HIS N N 119.504 0.400 1 1210 240 106 ILE H H 8.660 0.020 1 1211 240 106 ILE HA H 4.120 0.020 1 1212 240 106 ILE HB H 1.651 0.020 1 1213 240 106 ILE HD1 H 0.924 0.020 1 1214 240 106 ILE HG12 H 1.368 0.020 2 1215 240 106 ILE HG13 H 0.986 0.020 2 1216 240 106 ILE HG2 H 1.009 0.020 1 1217 240 106 ILE C C 174.758 0.400 1 1218 240 106 ILE CA C 63.446 0.400 1 1219 240 106 ILE CB C 40.786 0.400 1 1220 240 106 ILE CD1 C 15.776 0.400 1 1221 240 106 ILE CG1 C 31.491 0.400 1 1222 240 106 ILE CG2 C 22.665 0.400 1 1223 240 106 ILE N N 120.639 0.400 1 1224 241 107 ILE H H 9.033 0.020 1 1225 241 107 ILE HA H 4.799 0.020 1 1226 241 107 ILE HB H 1.280 0.020 1 1227 241 107 ILE HD1 H -0.006 0.020 1 1228 241 107 ILE HG12 H 1.478 0.020 2 1229 241 107 ILE HG13 H 0.592 0.020 2 1230 241 107 ILE HG2 H 0.623 0.020 1 1231 241 107 ILE C C 172.880 0.400 1 1232 241 107 ILE CA C 60.563 0.400 1 1233 241 107 ILE CB C 41.652 0.400 1 1234 241 107 ILE CD1 C 14.787 0.400 1 1235 241 107 ILE CG1 C 27.877 0.400 1 1236 241 107 ILE CG2 C 18.763 0.400 1 1237 241 107 ILE N N 129.098 0.400 1 1238 242 108 LYS H H 8.692 0.020 1 1239 242 108 LYS HA H 5.012 0.020 1 1240 242 108 LYS HB2 H 0.561 0.020 2 1241 242 108 LYS HB3 H 0.362 0.020 2 1242 242 108 LYS HD2 H 1.121 0.020 2 1243 242 108 LYS HD3 H 0.929 0.020 2 1244 242 108 LYS HE2 H 2.653 0.020 2 1245 242 108 LYS HE3 H 2.429 0.020 2 1246 242 108 LYS HG2 H 0.817 0.020 2 1247 242 108 LYS HG3 H 0.726 0.020 2 1248 242 108 LYS C C 174.484 0.400 1 1249 242 108 LYS CA C 54.317 0.400 1 1250 242 108 LYS CB C 35.619 0.400 1 1251 242 108 LYS CD C 30.068 0.400 1 1252 242 108 LYS CE C 41.401 0.400 1 1253 242 108 LYS CG C 23.840 0.400 1 1254 242 108 LYS N N 127.179 0.400 1 1255 243 109 ALA H H 7.816 0.020 1 1256 243 109 ALA HA H 4.604 0.020 1 1257 243 109 ALA HB H 1.324 0.020 1 1258 243 109 ALA C C 176.231 0.400 1 1259 243 109 ALA CA C 50.505 0.400 1 1260 243 109 ALA CB C 19.584 0.400 1 1261 243 109 ALA N N 129.619 0.400 1 1262 244 110 ASP H H 7.578 0.020 1 1263 244 110 ASP HA H 4.424 0.020 1 1264 244 110 ASP HB2 H 2.490 0.020 2 1265 244 110 ASP HB3 H 1.921 0.020 2 1266 244 110 ASP C C 175.259 0.400 1 1267 244 110 ASP CA C 54.489 0.400 1 1268 244 110 ASP CB C 42.693 0.400 1 1269 244 110 ASP N N 125.434 0.400 1 1270 245 111 LYS H H 8.077 0.020 1 1271 245 111 LYS HA H 3.991 0.020 1 1272 245 111 LYS HB2 H 1.689 0.020 2 1273 245 111 LYS HB3 H 1.594 0.020 2 1274 245 111 LYS HD2 H 1.635 0.020 2 1275 245 111 LYS HD3 H 1.635 0.020 2 1276 245 111 LYS HG2 H 1.329 0.020 2 1277 245 111 LYS HG3 H 1.329 0.020 2 1278 245 111 LYS C C 181.349 0.400 1 1279 245 111 LYS CA C 58.242 0.400 1 1280 245 111 LYS CB C 33.759 0.400 1 1281 245 111 LYS CD C 29.264 0.400 1 1282 245 111 LYS CG C 25.244 0.400 1 1283 245 111 LYS N N 125.603 0.400 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1168 '1169,1170,1171,1172' stop_ save_