data_16066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of E. coli toxin RelE(R81A/R83A) mutant in the free state ; _BMRB_accession_number 16066 _BMRB_flat_file_name bmr16066.str _Entry_type original _Submission_date 2008-12-17 _Accession_date 2008-12-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'There is a related deposition of this protein in complex with a antitoxin peptide.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Guang-Yao . . 2 Zhang Yonglong . . 3 Inouye Masayori . . 4 Ikura Mitsuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 600 "13C chemical shifts" 409 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-18 update BMRB 'complete entry citation' 2009-04-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16065 'RelE:RelBc complex' 16067 RelBc stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Inhibitory mechanism of E. coli RelE/RelB toxin/antitoxin module involves a helix displacement near a mRNA interferase active site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19297318 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Guang-Yao . . 2 Zhang Yonglong . . 3 Inouye Masayori . . 4 Ikura Mitsuhiko . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14628 _Page_last 14636 _Year 2009 _Details . loop_ _Keyword 'mRNA interferase' RelE Toxin 'translation inhibitor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RelE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chain A' $RelE_toxin stop_ _System_molecular_weight 11336.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'This is a low toxicity mutant of toxin RelE, which cleaves mRNA at the ribosomal A-site.' stop_ _Database_query_date . _Details 'E. coli Toxin RelE (R81A/R83A) mutant' save_ ######################## # Monomeric polymers # ######################## save_RelE_toxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RelE _Molecular_mass 11336.2 _Mol_thiol_state 'all free' loop_ _Biological_function Toxin 'Transcriptional cofactor' 'translation inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GSHMAYFLDFDERALKEWRK LGSTVREQLKKKLVEVLESP RIEANKLRGMPDCYKIKLRS SGYRLVYQVIDEKVVVFVIS VGKAEASEVYSEAVKRIL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA 6 3 TYR 7 4 PHE 8 5 LEU 9 6 ASP 10 7 PHE 11 8 ASP 12 9 GLU 13 10 ARG 14 11 ALA 15 12 LEU 16 13 LYS 17 14 GLU 18 15 TRP 19 16 ARG 20 17 LYS 21 18 LEU 22 19 GLY 23 20 SER 24 21 THR 25 22 VAL 26 23 ARG 27 24 GLU 28 25 GLN 29 26 LEU 30 27 LYS 31 28 LYS 32 29 LYS 33 30 LEU 34 31 VAL 35 32 GLU 36 33 VAL 37 34 LEU 38 35 GLU 39 36 SER 40 37 PRO 41 38 ARG 42 39 ILE 43 40 GLU 44 41 ALA 45 42 ASN 46 43 LYS 47 44 LEU 48 45 ARG 49 46 GLY 50 47 MET 51 48 PRO 52 49 ASP 53 50 CYS 54 51 TYR 55 52 LYS 56 53 ILE 57 54 LYS 58 55 LEU 59 56 ARG 60 57 SER 61 58 SER 62 59 GLY 63 60 TYR 64 61 ARG 65 62 LEU 66 63 VAL 67 64 TYR 68 65 GLN 69 66 VAL 70 67 ILE 71 68 ASP 72 69 GLU 73 70 LYS 74 71 VAL 75 72 VAL 76 73 VAL 77 74 PHE 78 75 VAL 79 76 ILE 80 77 SER 81 78 VAL 82 79 GLY 83 80 LYS 84 81 ALA 85 82 GLU 86 83 ALA 87 84 SER 88 85 GLU 89 86 VAL 90 87 TYR 91 88 SER 92 89 GLU 93 90 ALA 94 91 VAL 95 92 LYS 96 93 ARG 97 94 ILE 98 95 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 BMRB 16065 RelE 100.00 98 100.00 100.00 3.59e-62 PDB 2KC8 "Structure Of E. Coli Toxin Rele (R81aR83A) MUTANT IN Complex With Antitoxin Relbc (K47-L79) Peptide" 100.00 98 100.00 100.00 3.59e-62 PDB 2KC9 "Structure Of E. Coli Toxin Rele (R81aR83A) MUTANT IN THE Free State" 100.00 98 100.00 100.00 3.59e-62 PDB 3KIQ "Structure Of Rele Nuclease Bound To The 70s Ribosome (Precleavage State; Part 1 Of 4)" 96.94 95 97.89 97.89 3.17e-57 PDB 3KIS "Structure Of Rele Nuclease Bound To The 70s Ribosome (Precleavage State; Part 3 Of 4)" 96.94 95 97.89 97.89 3.17e-57 PDB 3KIU "Structure Of Rele Nuclease Bound To The 70s Ribosome (Postcleavage State; Part 1 Of 4)" 96.94 95 97.89 97.89 3.13e-57 PDB 3KIX "Structure Of Rele Nuclease Bound To The 70s Ribosome (Postcleavage State; Part 3 Of 4)" 96.94 95 97.89 97.89 3.13e-57 PDB 4FXE "Crystal Structure Of The Intact E. Coli Relbe Toxin-Antitoxin Complex" 96.94 95 98.95 98.95 4.00e-58 PDB 4FXH "Crystal Structure Of The Isolated E. Coli Rele Toxin, P212121 Form" 96.94 95 97.89 97.89 1.26e-56 PDB 4FXI "Crystal Structure Of The Isolated E. Coli Rele Toxin, P21 Form" 96.94 95 97.89 97.89 1.26e-56 DBJ BAA15262 "toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli str. K12 substr. W3110]" 96.94 95 97.89 97.89 3.13e-57 DBJ BAI25452 "toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli O26:H11 str. 11368]" 96.94 95 97.89 97.89 3.13e-57 DBJ BAJ43363 "Qin prophage; toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli DH1]" 96.94 95 97.89 97.89 3.13e-57 EMBL CAA26251 "unnamed protein product [Escherichia coli]" 96.94 95 97.89 97.89 3.13e-57 EMBL CBG34537 "toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli 042]" 96.94 95 97.89 97.89 3.13e-57 EMBL CCF87938 "putative uncharacterized protein relE [Salmonella enterica subsp. enterica serovar Senftenberg str. SS209]" 96.94 95 97.89 97.89 3.13e-57 EMBL CDJ71963 "Qin prophage; toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli str. K-12 substr. MC4100]" 96.94 95 97.89 97.89 3.13e-57 EMBL CDP71409 "Putative uncharacterized protein relE [Escherichia coli]" 96.94 95 97.89 97.89 3.13e-57 GB AAC74636 "Qin prophage; toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 96.94 95 97.89 97.89 3.13e-57 GB AAN43137 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 96.94 95 97.89 97.89 3.13e-57 GB AAP17028 "hypothetical protein S1669 [Shigella flexneri 2a str. 2457T]" 96.94 95 97.89 97.89 3.13e-57 GB AAS76442 "hypothetical protein SCH_166 [Salmonella enterica subsp. enterica serovar Choleraesuis str. SC-B67]" 96.94 95 97.89 97.89 3.13e-57 GB ABQ02944 "relE [Klebsiella pneumoniae]" 96.94 95 97.89 97.89 3.13e-57 REF NP_416081 "Qin prophage; toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 96.94 95 97.89 97.89 3.13e-57 REF NP_707430 "hypothetical protein SF1548 [Shigella flexneri 2a str. 301]" 96.94 95 97.89 97.89 3.13e-57 REF WP_000323024 "hypothetical protein [Escherichia coli]" 63.27 77 100.00 100.00 1.14e-35 REF WP_000323025 "MULTISPECIES: mRNA interferase RelE [Proteobacteria]" 96.94 95 97.89 97.89 3.13e-57 REF WP_001513653 "MULTISPECIES: mRNA interferase RelE domain protein [Enterobacteriaceae]" 54.08 64 98.11 100.00 3.60e-29 SP P0C077 "RecName: Full=mRNA interferase RelE; AltName: Full=Endoribonuclease RelE; AltName: Full=Toxin RelE" 96.94 95 97.89 97.89 3.13e-57 SP P0C078 "RecName: Full=mRNA interferase RelE; AltName: Full=Endoribonuclease RelE; AltName: Full=Toxin RelE" 96.94 95 97.89 97.89 3.13e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RelE_toxin 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $RelE_toxin 'recombinant technology' . Escherichia coli BL21 DE3 pET28a 'RelE is expressed with his-tag fusion. The his-tag is removed by thrombin afterward.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RelE_toxin 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' stop_ save_ save_sample_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RelE_toxin 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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 'automated NOE peak assignments' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_h2o save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_h2o save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_h2o save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_h2o save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_h2o save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_h2o save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_h2o save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_d2o save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_d2o save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_d2o save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_d2o save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'A squared shaped NMR tube was used to facility the NMR measurement in high salt concentration.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.5 0.05 M pH 6.5 0.05 pH pressure 1 . atm temperature 296.5 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_h2o $sample_d2o stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'chain A' _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 1 4 MET H H 8.383 0.004 1 2 1 4 MET HA H 4.396 0.001 1 3 1 4 MET HB2 H 1.934 0.004 2 4 1 4 MET HB3 H 1.918 0.002 2 5 1 4 MET HE H 2.03 0.002 1 6 1 4 MET HG2 H 2.469 0.002 2 7 1 4 MET HG3 H 2.418 0.002 2 8 1 4 MET C C 174.622 0 1 9 1 4 MET CA C 55.17 0 1 10 1 4 MET CB C 33.232 0 1 11 1 4 MET CE C 16.93 0 1 12 1 4 MET CG C 31.54 0 1 13 1 4 MET N N 122.564 0.011 1 14 2 5 ALA H H 8.084 0.003 1 15 2 5 ALA HA H 4.423 0.002 1 16 2 5 ALA HB H 1.299 0.001 1 17 2 5 ALA C C 176.536 0 1 18 2 5 ALA CA C 51.634 0 1 19 2 5 ALA CB C 19.439 0 1 20 2 5 ALA N N 125.284 0.002 1 21 3 6 TYR H H 8.406 0.002 1 22 3 6 TYR HA H 4.312 0.004 1 23 3 6 TYR HB2 H 2.679 0.002 2 24 3 6 TYR HB3 H 2.973 0.001 2 25 3 6 TYR HD1 H 6.652 0 3 26 3 6 TYR HD2 H 6.652 0 3 27 3 6 TYR HE1 H 6.986 0 3 28 3 6 TYR HE2 H 6.986 0 3 29 3 6 TYR C C 175.433 0 1 30 3 6 TYR CA C 57.701 0 1 31 3 6 TYR CB C 39.701 0 1 32 3 6 TYR N N 120.887 0.009 1 33 4 7 PHE H H 8.703 0.001 1 34 4 7 PHE HA H 4.645 0.001 1 35 4 7 PHE HB2 H 3.073 0 2 36 4 7 PHE HB3 H 3.174 0.002 2 37 4 7 PHE HD1 H 7.018 0 3 38 4 7 PHE HD2 H 7.018 0 3 39 4 7 PHE HE1 H 7.372 0 3 40 4 7 PHE HE2 H 7.372 0 3 41 4 7 PHE C C 173.812 0 1 42 4 7 PHE CA C 56.853 0 1 43 4 7 PHE CB C 40.541 0 1 44 4 7 PHE N N 119.295 0.013 1 45 5 8 LEU H H 8.255 0.002 1 46 5 8 LEU HA H 4.985 0.003 1 47 5 8 LEU HB2 H 1.276 0.001 2 48 5 8 LEU HB3 H 1.733 0.004 2 49 5 8 LEU HD1 H 0.711 0.001 2 50 5 8 LEU HD2 H 0.521 0.002 2 51 5 8 LEU HG H 1.185 0.002 1 52 5 8 LEU C C 174.927 0 1 53 5 8 LEU CA C 53.544 0 1 54 5 8 LEU CB C 44.201 0 1 55 5 8 LEU CD1 C 26.172 0 2 56 5 8 LEU CD2 C 23.736 0 2 57 5 8 LEU CG C 27.053 0 1 58 5 8 LEU N N 124.516 0.001 1 59 6 9 ASP H H 9.047 0.002 1 60 6 9 ASP HA H 5.089 0.004 1 61 6 9 ASP HB2 H 2.68 0.002 2 62 6 9 ASP HB3 H 2.705 0.004 2 63 6 9 ASP C C 173.216 0 1 64 6 9 ASP CA C 52.278 0 1 65 6 9 ASP CB C 45.326 0 1 66 6 9 ASP N N 126.171 0.008 1 67 7 10 PHE H H 8.891 0.002 1 68 7 10 PHE HA H 4.545 0.003 1 69 7 10 PHE HB2 H 2.699 0.002 2 70 7 10 PHE HB3 H 2.724 0.002 2 71 7 10 PHE HD1 H 6.367 0 3 72 7 10 PHE HD2 H 6.367 0 3 73 7 10 PHE HE1 H 6.708 0 3 74 7 10 PHE HE2 H 6.708 0 3 75 7 10 PHE C C 175.218 0 1 76 7 10 PHE CA C 56.243 0 1 77 7 10 PHE CB C 43.638 0 1 78 7 10 PHE N N 119.178 0.002 1 79 8 11 ASP H H 8.124 0.002 1 80 8 11 ASP HA H 4.551 0.003 1 81 8 11 ASP HB2 H 2.6 0 2 82 8 11 ASP HB3 H 2.55 0 2 83 8 11 ASP C C 177.157 0 1 84 8 11 ASP CA C 54.315 0 1 85 8 11 ASP CB C 44.201 0 1 86 8 11 ASP N N 123.305 0.006 1 87 9 12 GLU H H 9.197 0.002 1 88 9 12 GLU HA H 4.016 0 1 89 9 12 GLU HB2 H 2.125 0 2 90 9 12 GLU HB3 H 2.222 0 2 91 9 12 GLU HG2 H 2.425 0 2 92 9 12 GLU HG3 H 2.36 0.005 2 93 9 12 GLU C C 178.88 0 1 94 9 12 GLU CA C 60.365 0 1 95 9 12 GLU CB C 29.67 0 1 96 9 12 GLU CG C 36.044 0 1 97 9 12 GLU N N 127.082 0.005 1 98 10 13 ARG H H 8.949 0.001 1 99 10 13 ARG HA H 4.097 0.001 1 100 10 13 ARG HB2 H 1.96 0 2 101 10 13 ARG HB3 H 1.936 0 2 102 10 13 ARG HD2 H 3.386 0 2 103 10 13 ARG HD3 H 3.177 0.004 2 104 10 13 ARG HG2 H 1.776 0 2 105 10 13 ARG HG3 H 1.699 0 2 106 10 13 ARG C C 179.273 0 1 107 10 13 ARG CA C 58.924 0 1 108 10 13 ARG CB C 30.138 0 1 109 10 13 ARG CD C 43.357 0 1 110 10 13 ARG CG C 27.325 0 1 111 10 13 ARG N N 119.265 0.014 1 112 11 14 ALA H H 7.451 0.002 1 113 11 14 ALA HA H 4.685 0.001 1 114 11 14 ALA HB H 1.419 0 1 115 11 14 ALA C C 179.564 0 1 116 11 14 ALA CA C 53.705 0 1 117 11 14 ALA CB C 18.325 0 1 118 11 14 ALA N N 122.421 0.006 1 119 12 15 LEU H H 8.683 0.003 1 120 12 15 LEU HA H 3.877 0.002 1 121 12 15 LEU HB2 H 1.894 0.001 2 122 12 15 LEU HB3 H 1.293 0.003 2 123 12 15 LEU HD1 H 0.768 0.001 2 124 12 15 LEU HD2 H 0.323 0.001 2 125 12 15 LEU HG H 1.404 0.002 1 126 12 15 LEU C C 178.55 0 1 127 12 15 LEU CA C 57.139 0 1 128 12 15 LEU CB C 41.103 0 1 129 12 15 LEU CD1 C 25.135 0 2 130 12 15 LEU CD2 C 22.198 0 2 131 12 15 LEU CG C 26.481 0 1 132 12 15 LEU N N 120.118 0.001 1 133 13 16 LYS H H 7.345 0.002 1 134 13 16 LYS HA H 3.995 0 1 135 13 16 LYS HB2 H 2.026 0 2 136 13 16 LYS HB3 H 1.974 0 2 137 13 16 LYS HD2 H 1.746 0 2 138 13 16 LYS HD3 H 1.746 0 2 139 13 16 LYS HE2 H 3.03 0 2 140 13 16 LYS HE3 H 3.03 0 2 141 13 16 LYS HG2 H 1.738 0 2 142 13 16 LYS HG3 H 1.459 0 2 143 13 16 LYS C C 179.678 0 1 144 13 16 LYS CA C 59.7 0 1 145 13 16 LYS CB C 32.388 0 1 146 13 16 LYS CD C 29.2 0 1 147 13 16 LYS CE C 41.669 0 1 148 13 16 LYS CG C 25.634 0 1 149 13 16 LYS N N 117.725 0.012 1 150 14 17 GLU H H 7.453 0.003 1 151 14 17 GLU HA H 4.016 0.002 1 152 14 17 GLU HB2 H 2.614 0 2 153 14 17 GLU HB3 H 2.298 0 2 154 14 17 GLU HG2 H 2.644 0.005 2 155 14 17 GLU HG3 H 2.531 0.002 2 156 14 17 GLU C C 179.589 0 1 157 14 17 GLU CA C 58.841 0 1 158 14 17 GLU CB C 29.298 0.003 1 159 14 17 GLU CG C 36.174 0 1 160 14 17 GLU N N 118.019 0.034 1 161 15 18 TRP H H 9.081 0.003 1 162 15 18 TRP HA H 4.174 0.004 1 163 15 18 TRP HB2 H 3.614 0.004 2 164 15 18 TRP HB3 H 3.328 0.001 2 165 15 18 TRP HD1 H 6.721 0 1 166 15 18 TRP HE1 H 10.191 0.007 1 167 15 18 TRP HE3 H 7.485 0.001 1 168 15 18 TRP HZ3 H 6.399 0 1 169 15 18 TRP C C 178.36 0 1 170 15 18 TRP CA C 59.938 0 1 171 15 18 TRP CB C 30.241 0 1 172 15 18 TRP N N 122.628 0.003 1 173 15 18 TRP NE1 N 130.042 0.006 1 174 16 19 ARG H H 8.197 0.002 1 175 16 19 ARG HA H 3.863 0.002 1 176 16 19 ARG HB2 H 1.895 0.001 2 177 16 19 ARG HB3 H 1.974 0.001 2 178 16 19 ARG HD2 H 3.161 0.001 2 179 16 19 ARG HD3 H 3.161 0.001 2 180 16 19 ARG HG2 H 1.997 0.001 2 181 16 19 ARG HG3 H 1.773 0 2 182 16 19 ARG C C 177.03 0 1 183 16 19 ARG CA C 58.516 0 1 184 16 19 ARG CB C 30.3 0 1 185 16 19 ARG CD C 43.357 0 1 186 16 19 ARG CG C 28.45 0 1 187 16 19 ARG N N 115.582 0.003 1 188 17 20 LYS H H 7.308 0.003 1 189 17 20 LYS HA H 4.238 0 1 190 17 20 LYS HB2 H 2.062 0 2 191 17 20 LYS HB3 H 1.931 0.001 2 192 17 20 LYS HD2 H 1.73 0.001 2 193 17 20 LYS HD3 H 1.73 0.001 2 194 17 20 LYS HE2 H 2.99 0 2 195 17 20 LYS HE3 H 2.99 0 2 196 17 20 LYS HG2 H 1.532 0.001 2 197 17 20 LYS HG3 H 1.532 0.001 2 198 17 20 LYS C C 177.043 0 1 199 17 20 LYS CA C 56.27 0 1 200 17 20 LYS CB C 32.3 0 1 201 17 20 LYS CD C 29.294 0 1 202 17 20 LYS CE C 41.8 0 1 203 17 20 LYS CG C 25.075 0 1 204 17 20 LYS N N 116.689 0.004 1 205 18 21 LEU H H 6.998 0.001 1 206 18 21 LEU HA H 4.026 0.003 1 207 18 21 LEU HB2 H 1.034 0 2 208 18 21 LEU HB3 H 1.472 0 2 209 18 21 LEU HD1 H 0.558 0.001 2 210 18 21 LEU HD2 H 0.453 0.002 2 211 18 21 LEU HG H 1.993 0.002 1 212 18 21 LEU C C 177.676 0 1 213 18 21 LEU CA C 54.567 0 1 214 18 21 LEU CB C 43.357 0 1 215 18 21 LEU CD1 C 22.907 0 2 216 18 21 LEU CD2 C 26.587 0 2 217 18 21 LEU CG C 25.443 0 1 218 18 21 LEU N N 118.778 0.017 1 219 19 22 GLY H H 8.37 0.002 1 220 19 22 GLY HA2 H 4.064 0 2 221 19 22 GLY HA3 H 3.845 0.001 2 222 19 22 GLY C C 174.813 0 1 223 19 22 GLY CA C 45.045 0 1 224 19 22 GLY N N 107.49 0.017 1 225 20 23 SER H H 8.675 0.004 1 226 20 23 SER HA H 4.288 0 1 227 20 23 SER HB2 H 3.892 0.002 2 228 20 23 SER HB3 H 3.848 0.001 2 229 20 23 SER CA C 58.981 0 1 230 20 23 SER CB C 63.045 0 1 231 20 23 SER N N 117.877 0.005 1 232 21 24 THR H H 8.216 0.002 1 233 21 24 THR HA H 3.983 0 1 234 21 24 THR HB H 4.174 0.002 1 235 21 24 THR HG2 H 1.224 0.003 1 236 21 24 THR C C 176.51 0 1 237 21 24 THR CA C 65.858 0 1 238 21 24 THR CB C 67.941 0 1 239 21 24 THR CG2 C 21.7 0 1 240 21 24 THR N N 115.68 0.001 1 241 22 25 VAL H H 7.143 0.002 1 242 22 25 VAL HA H 3.545 0.002 1 243 22 25 VAL HB H 1.622 0.002 1 244 22 25 VAL HG1 H 0.729 0.002 2 245 22 25 VAL HG2 H 0.229 0.002 2 246 22 25 VAL C C 177.613 0 1 247 22 25 VAL CA C 65.577 0 1 248 22 25 VAL CB C 31.544 0 1 249 22 25 VAL CG1 C 21.981 0 2 250 22 25 VAL CG2 C 21.076 0 2 251 22 25 VAL N N 122.443 0.005 1 252 23 26 ARG H H 7.84 0.003 1 253 23 26 ARG HA H 3.156 0.002 1 254 23 26 ARG HB2 H 1.458 0.002 2 255 23 26 ARG HB3 H 1.221 0.003 2 256 23 26 ARG HD2 H 2.49 0.001 2 257 23 26 ARG HD3 H 2.336 0 2 258 23 26 ARG HG2 H 0.117 0 2 259 23 26 ARG HG3 H 0.411 0.002 2 260 23 26 ARG C C 177.79 0 1 261 23 26 ARG CA C 59.951 0 1 262 23 26 ARG CB C 29.59 0.017 1 263 23 26 ARG CD C 42.232 0 1 264 23 26 ARG CG C 28.165 0 1 265 23 26 ARG N N 119.146 0.003 1 266 24 27 GLU H H 8.159 0.001 1 267 24 27 GLU HA H 3.97 0 1 268 24 27 GLU HB2 H 2.112 0 2 269 24 27 GLU HB3 H 2.172 0 2 270 24 27 GLU HG2 H 2.364 0.002 2 271 24 27 GLU HG3 H 2.364 0.002 2 272 24 27 GLU C C 179.577 0 1 273 24 27 GLU CA C 59.4 0 1 274 24 27 GLU CB C 29.013 0 1 275 24 27 GLU CG C 36.044 0 1 276 24 27 GLU N N 116.672 0.017 1 277 25 28 GLN H H 7.693 0.002 1 278 25 28 GLN HA H 4.094 0.002 1 279 25 28 GLN HB2 H 2.26 0.002 2 280 25 28 GLN HB3 H 2.091 0.002 2 281 25 28 GLN HE21 H 7.331 0.002 2 282 25 28 GLN HE22 H 6.821 0.002 2 283 25 28 GLN HG2 H 2.696 0.002 2 284 25 28 GLN HG3 H 2.434 0.002 2 285 25 28 GLN C C 179.919 0 1 286 25 28 GLN CA C 59.108 0 1 287 25 28 GLN CB C 29.575 0 1 288 25 28 GLN CG C 34.357 0 1 289 25 28 GLN N N 118.482 0.003 1 290 25 28 GLN NE2 N 111.125 0.007 1 291 26 29 LEU H H 8.441 0.001 1 292 26 29 LEU HA H 4.096 0.003 1 293 26 29 LEU HB2 H 2.204 0.003 2 294 26 29 LEU HB3 H 1.505 0.003 2 295 26 29 LEU HD1 H 0.809 0.002 2 296 26 29 LEU HD2 H 0.847 0.002 2 297 26 29 LEU HG H 1.833 0.002 1 298 26 29 LEU C C 178.804 0 1 299 26 29 LEU CA C 57.983 0 1 300 26 29 LEU CB C 42.513 0 1 301 26 29 LEU CD1 C 26.621 0 2 302 26 29 LEU CD2 C 23.373 0 2 303 26 29 LEU CG C 27.044 0 1 304 26 29 LEU N N 119.907 0.005 1 305 27 30 LYS H H 9.233 0.002 1 306 27 30 LYS HA H 4.076 0.002 1 307 27 30 LYS HB2 H 2.154 0.002 2 308 27 30 LYS HB3 H 2.104 0.001 2 309 27 30 LYS HD2 H 1.886 0.002 2 310 27 30 LYS HD3 H 1.886 0.002 2 311 27 30 LYS HE2 H 2.972 0.001 2 312 27 30 LYS HE3 H 2.972 0.001 2 313 27 30 LYS HG2 H 1.712 0 2 314 27 30 LYS HG3 H 1.712 0 2 315 27 30 LYS C C 178.056 0 1 316 27 30 LYS CA C 60.233 0 1 317 27 30 LYS CB C 32.103 0.003 1 318 27 30 LYS CD C 29.294 0 1 319 27 30 LYS CE C 41.669 0 1 320 27 30 LYS CG C 25.356 0 1 321 27 30 LYS N N 120.508 0.004 1 322 28 31 LYS H H 7.698 0.003 1 323 28 31 LYS HA H 4.056 0.001 1 324 28 31 LYS HB2 H 1.975 0 2 325 28 31 LYS HB3 H 1.975 0 2 326 28 31 LYS HD2 H 1.746 0.002 2 327 28 31 LYS HD3 H 1.746 0.002 2 328 28 31 LYS HE2 H 3.032 0.001 2 329 28 31 LYS HE3 H 3.032 0.001 2 330 28 31 LYS HG2 H 1.488 0 2 331 28 31 LYS HG3 H 1.488 0 2 332 28 31 LYS C C 179.539 0 1 333 28 31 LYS CA C 59.596 0 1 334 28 31 LYS CB C 32.4 0 1 335 28 31 LYS CD C 29.294 0 1 336 28 31 LYS CE C 41.951 0 1 337 28 31 LYS CG C 25.356 0 1 338 28 31 LYS N N 117.412 0.011 1 339 29 32 LYS H H 7.347 0.002 1 340 29 32 LYS HA H 4.23 0.001 1 341 29 32 LYS HB2 H 1.937 0 2 342 29 32 LYS HB3 H 2.073 0 2 343 29 32 LYS HD2 H 1.76 0 2 344 29 32 LYS HD3 H 1.715 0.001 2 345 29 32 LYS HE2 H 3.116 0.001 2 346 29 32 LYS HE3 H 3.031 0.002 2 347 29 32 LYS HG2 H 1.686 0.001 2 348 29 32 LYS HG3 H 1.564 0 2 349 29 32 LYS C C 179.057 0 1 350 29 32 LYS CA C 57.553 0 1 351 29 32 LYS CB C 32.103 0.003 1 352 29 32 LYS CD C 27.888 0 1 353 29 32 LYS CE C 41.669 0 1 354 29 32 LYS CG C 25.075 0 1 355 29 32 LYS N N 116.983 0.001 1 356 30 33 LEU H H 8.663 0.001 1 357 30 33 LEU HA H 3.844 0.002 1 358 30 33 LEU HB2 H 1.905 0.001 2 359 30 33 LEU HB3 H 1.403 0.001 2 360 30 33 LEU HD1 H 0.584 0.001 2 361 30 33 LEU HD2 H 0.461 0.002 2 362 30 33 LEU HG H 1.501 0.001 1 363 30 33 LEU C C 177.765 0 1 364 30 33 LEU CA C 57.42 0 1 365 30 33 LEU CB C 42.513 0 1 366 30 33 LEU CD1 C 24.231 0 2 367 30 33 LEU CD2 C 23.615 0 2 368 30 33 LEU CG C 26.763 0 1 369 30 33 LEU N N 121.134 0.002 1 370 31 34 VAL H H 8.185 0.002 1 371 31 34 VAL HA H 3.548 0 1 372 31 34 VAL HB H 2.187 0.002 1 373 31 34 VAL HG1 H 1.116 0.001 2 374 31 34 VAL HG2 H 0.979 0.001 2 375 31 34 VAL C C 178.639 0 1 376 31 34 VAL CA C 66.702 0 1 377 31 34 VAL CB C 31.544 0 1 378 31 34 VAL CG1 C 22.544 0 2 379 31 34 VAL CG2 C 21.137 0 2 380 31 34 VAL N N 117.076 0.003 1 381 32 35 GLU H H 7.143 0.002 1 382 32 35 GLU HA H 4.093 0 1 383 32 35 GLU HB2 H 2.12 0 2 384 32 35 GLU HB3 H 2.242 0.002 2 385 32 35 GLU HG2 H 2.506 0 2 386 32 35 GLU HG3 H 2.257 0.001 2 387 32 35 GLU C C 179.45 0 1 388 32 35 GLU CA C 58.264 0 1 389 32 35 GLU CB C 29.575 0 1 390 32 35 GLU CG C 36.325 0 1 391 32 35 GLU N N 117.29 0.004 1 392 33 36 VAL H H 7.659 0.003 1 393 33 36 VAL HA H 3.774 0 1 394 33 36 VAL HB H 2.172 0 1 395 33 36 VAL HG1 H 0.843 0.001 2 396 33 36 VAL HG2 H 0.533 0 2 397 33 36 VAL C C 176.929 0 1 398 33 36 VAL CA C 63.889 0 1 399 33 36 VAL CB C 31.825 0 1 400 33 36 VAL CG1 C 21.419 0 2 401 33 36 VAL CG2 C 20.713 0 2 402 33 36 VAL N N 118.056 0 1 403 34 37 LEU H H 7.679 0.002 1 404 34 37 LEU HA H 3.619 0.002 1 405 34 37 LEU HB2 H 1.821 0.001 2 406 34 37 LEU HB3 H 1.726 0.005 2 407 34 37 LEU HD1 H 0.878 0.001 2 408 34 37 LEU HD2 H 0.504 0.002 2 409 34 37 LEU HG H 1.993 0.003 1 410 34 37 LEU C C 177.968 0 1 411 34 37 LEU CA C 57.42 0 1 412 34 37 LEU CB C 40.263 0 1 413 34 37 LEU CD1 C 25.17 0 2 414 34 37 LEU CD2 C 21.663 0 2 415 34 37 LEU CG C 26.2 0 1 416 34 37 LEU N N 116.847 0.004 1 417 35 38 GLU H H 7.238 0.002 1 418 35 38 GLU HA H 4.295 0 1 419 35 38 GLU HB2 H 2.089 0 2 420 35 38 GLU HB3 H 1.997 0 2 421 35 38 GLU HG2 H 2.26 0 2 422 35 38 GLU HG3 H 2.424 0 2 423 35 38 GLU C C 177.853 0 1 424 35 38 GLU CA C 57.9 0 1 425 35 38 GLU CB C 30.138 0 1 426 35 38 GLU CG C 36.2 0 1 427 35 38 GLU N N 113.881 0 1 428 36 39 SER H H 7.101 0.002 1 429 36 39 SER HA H 4.518 0.002 1 430 36 39 SER HB2 H 3.82 0.001 2 431 36 39 SER HB3 H 3.72 0.005 2 432 36 39 SER CA C 55.553 0 1 433 36 39 SER CB C 61.92 0 1 434 36 39 SER N N 109.128 0 1 435 37 40 PRO HA H 4.363 0.002 1 436 37 40 PRO HB2 H 1.56 0.005 2 437 37 40 PRO HB3 H 1.343 0.007 2 438 37 40 PRO HD2 H 3.359 0.001 2 439 37 40 PRO HD3 H 2.964 0.004 2 440 37 40 PRO HG2 H 0.911 0.001 2 441 37 40 PRO HG3 H 0.335 0.002 2 442 37 40 PRO C C 177.879 0 1 443 37 40 PRO CA C 64.705 0 1 444 37 40 PRO CB C 32.669 0 1 445 37 40 PRO CD C 49.822 0 1 446 37 40 PRO CG C 25.358 0.002 1 447 38 41 ARG H H 8.299 0.002 1 448 38 41 ARG HA H 3.183 0.001 1 449 38 41 ARG HB2 H 1.49 0.001 2 450 38 41 ARG HB3 H 1.224 0.001 2 451 38 41 ARG HD2 H 3.329 0 2 452 38 41 ARG HD3 H 3.19 0 2 453 38 41 ARG HG2 H 1.877 0 2 454 38 41 ARG HG3 H 1.523 0 2 455 38 41 ARG C C 174.217 0 1 456 38 41 ARG CA C 56.014 0 1 457 38 41 ARG CB C 29.571 0 1 458 38 41 ARG CD C 43.353 0 1 459 38 41 ARG CG C 27.5 0 1 460 38 41 ARG N N 121.121 0.01 1 461 39 42 ILE H H 5.995 0.002 1 462 39 42 ILE HA H 4.177 0.003 1 463 39 42 ILE HB H 1.738 0.002 1 464 39 42 ILE HD1 H 0.876 0.001 1 465 39 42 ILE HG12 H 1.279 0.001 2 466 39 42 ILE HG13 H 1.387 0.002 2 467 39 42 ILE HG2 H 0.955 0.002 1 468 39 42 ILE C C 176.295 0 1 469 39 42 ILE CA C 59.389 0 1 470 39 42 ILE CB C 39.138 0 1 471 39 42 ILE CD1 C 13.262 0 1 472 39 42 ILE CG1 C 26.763 0 1 473 39 42 ILE CG2 C 18.035 0 1 474 39 42 ILE N N 128.247 0.006 1 475 40 43 GLU H H 8.893 0.003 1 476 40 43 GLU HA H 4.174 0.003 1 477 40 43 GLU HB2 H 2.14 0 2 478 40 43 GLU HB3 H 2.11 0 2 479 40 43 GLU HG2 H 2.4 0 2 480 40 43 GLU HG3 H 2.4 0 2 481 40 43 GLU C C 178.918 0 1 482 40 43 GLU CA C 60.336 0 1 483 40 43 GLU CB C 29.1 0 1 484 40 43 GLU CG C 35.4 0 1 485 40 43 GLU N N 130.055 0.002 1 486 41 44 ALA H H 8.851 0.001 1 487 41 44 ALA HA H 4.222 0.003 1 488 41 44 ALA HB H 1.407 0 1 489 41 44 ALA C C 178.069 0 1 490 41 44 ALA CA C 54.148 0 1 491 41 44 ALA CB C 18.606 0 1 492 41 44 ALA N N 119.773 0.001 1 493 42 45 ASN H H 8.176 0.001 1 494 42 45 ASN HA H 5.046 0.002 1 495 42 45 ASN HB2 H 4.008 0 2 496 42 45 ASN HB3 H 2.924 0.001 2 497 42 45 ASN HD21 H 7.407 0.001 2 498 42 45 ASN HD22 H 7.098 0.003 2 499 42 45 ASN C C 174.521 0 1 500 42 45 ASN CA C 51.495 0 1 501 42 45 ASN CB C 38.853 0 1 502 42 45 ASN N N 114.425 0.002 1 503 42 45 ASN ND2 N 111.051 0.032 1 504 43 46 LYS H H 7.524 0.002 1 505 43 46 LYS HA H 3.769 0.002 1 506 43 46 LYS HB2 H 1.771 0.003 2 507 43 46 LYS HB3 H 1.718 0.002 2 508 43 46 LYS HD2 H 1.621 0.001 2 509 43 46 LYS HD3 H 1.598 0.003 2 510 43 46 LYS HE2 H 2.968 0.001 2 511 43 46 LYS HE3 H 2.968 0.001 2 512 43 46 LYS HG2 H 1.344 0.001 2 513 43 46 LYS HG3 H 0.935 0.003 2 514 43 46 LYS C C 176.143 0 1 515 43 46 LYS CA C 56.858 0 1 516 43 46 LYS CB C 33.232 0 1 517 43 46 LYS CD C 28.731 0 1 518 43 46 LYS CE C 41.669 0 1 519 43 46 LYS CG C 23.95 0 1 520 43 46 LYS N N 122.393 0.006 1 521 44 47 LEU H H 7.982 0.002 1 522 44 47 LEU HA H 4.374 0 1 523 44 47 LEU HB2 H 1.38 0.001 2 524 44 47 LEU HB3 H 1.131 0 2 525 44 47 LEU HD1 H 0.648 0.001 2 526 44 47 LEU HD2 H 0.626 0.003 2 527 44 47 LEU HG H 1.372 0 1 528 44 47 LEU C C 176.143 0 1 529 44 47 LEU CA C 53.746 0 1 530 44 47 LEU CB C 41.951 0 1 531 44 47 LEU CD1 C 24.721 0 2 532 44 47 LEU CD2 C 26.189 0 2 533 44 47 LEU CG C 27.606 0 1 534 44 47 LEU N N 127.624 0.004 1 535 45 48 ARG H H 8.549 0.002 1 536 45 48 ARG HA H 4.346 0 1 537 45 48 ARG HB2 H 1.92 0.001 2 538 45 48 ARG HB3 H 1.78 0.001 2 539 45 48 ARG HD2 H 3.189 0.001 2 540 45 48 ARG HD3 H 3.189 0.001 2 541 45 48 ARG HG2 H 1.65 0 2 542 45 48 ARG HG3 H 1.539 0.001 2 543 45 48 ARG CA C 55.8 0 1 544 45 48 ARG CB C 31.263 0 1 545 45 48 ARG CD C 43.3 0 1 546 45 48 ARG CG C 27.044 0 1 547 45 48 ARG N N 125.873 0.014 1 548 46 49 GLY H H 8.8 0.001 1 549 46 49 GLY HA2 H 3.76 0 2 550 46 49 GLY HA3 H 4.07 0 2 551 46 49 GLY C C 173.482 0 1 552 46 49 GLY CA C 45.326 0 1 553 46 49 GLY N N 111.98 0 1 554 47 50 MET H H 7.272 0.002 1 555 47 50 MET HA H 4.921 0.001 1 556 47 50 MET HB2 H 2.029 0.003 2 557 47 50 MET HB3 H 1.801 0.002 2 558 47 50 MET HE H 1.944 0 1 559 47 50 MET HG2 H 2.324 0.002 2 560 47 50 MET HG3 H 2.363 0.003 2 561 47 50 MET CA C 52.049 0 1 562 47 50 MET CB C 33.794 0 1 563 47 50 MET CE C 17.478 0 1 564 47 50 MET CG C 31.825 0 1 565 47 50 MET N N 119.077 0 1 566 48 51 PRO HA H 4.294 0 1 567 48 51 PRO HB2 H 2.246 0.001 2 568 48 51 PRO HB3 H 1.959 0.002 2 569 48 51 PRO HD2 H 3.716 0.001 2 570 48 51 PRO HD3 H 3.675 0.002 2 571 48 51 PRO HG2 H 2.109 0.001 2 572 48 51 PRO HG3 H 2.002 0.001 2 573 48 51 PRO C C 176.46 0 1 574 48 51 PRO CA C 63.879 0 1 575 48 51 PRO CB C 31.825 0 1 576 48 51 PRO CD C 50.389 0 1 577 48 51 PRO CG C 27.325 0 1 578 49 52 ASP H H 8.661 0.001 1 579 49 52 ASP HA H 4.487 0.004 1 580 49 52 ASP HB2 H 3.097 0.004 2 581 49 52 ASP HB3 H 3.694 0.003 2 582 49 52 ASP C C 174.065 0 1 583 49 52 ASP CA C 56.042 0 1 584 49 52 ASP CB C 41.107 0 1 585 49 52 ASP N N 116.477 0.001 1 586 50 53 CYS H H 7.575 0.003 1 587 50 53 CYS HA H 5.835 0.003 1 588 50 53 CYS HB2 H 2.741 0.002 2 589 50 53 CYS HB3 H 2.171 0.004 2 590 50 53 CYS C C 173.444 0 1 591 50 53 CYS CA C 58.11 0 1 592 50 53 CYS CB C 30.7 0 1 593 50 53 CYS N N 114.414 0.007 1 594 51 54 TYR H H 8.806 0.003 1 595 51 54 TYR HA H 4.737 0.005 1 596 51 54 TYR HB2 H 1.496 0.003 2 597 51 54 TYR HB3 H 2.48 0.005 2 598 51 54 TYR HD1 H 6.836 0.007 3 599 51 54 TYR HD2 H 6.836 0.007 3 600 51 54 TYR HE1 H 6.496 0.014 3 601 51 54 TYR HE2 H 6.496 0.014 3 602 51 54 TYR C C 172.95 0 1 603 51 54 TYR CA C 56.066 0 1 604 51 54 TYR CB C 42.794 0 1 605 51 54 TYR N N 120.858 0.002 1 606 52 55 LYS H H 8.425 0.003 1 607 52 55 LYS HA H 5.687 0.001 1 608 52 55 LYS HB2 H 1.699 0.001 2 609 52 55 LYS HB3 H 1.657 0 2 610 52 55 LYS HD2 H 1.623 0.001 2 611 52 55 LYS HD3 H 1.599 0.003 2 612 52 55 LYS HE2 H 2.904 0.001 2 613 52 55 LYS HE3 H 2.868 0.002 2 614 52 55 LYS HG2 H 1.442 0.003 2 615 52 55 LYS HG3 H 1.288 0.002 2 616 52 55 LYS C C 176.498 0 1 617 52 55 LYS CA C 53.291 0 1 618 52 55 LYS CB C 36.325 0 1 619 52 55 LYS CD C 29.575 0 1 620 52 55 LYS CE C 41.95 0 1 621 52 55 LYS CG C 23.95 0 1 622 52 55 LYS N N 115.794 0.009 1 623 53 56 ILE H H 9.187 0.002 1 624 53 56 ILE HA H 4.416 0.001 1 625 53 56 ILE HB H 1.828 0.002 1 626 53 56 ILE HD1 H 0.877 0.002 1 627 53 56 ILE HG12 H 1.37 0.004 1 628 53 56 ILE HG13 H 1.37 0.004 1 629 53 56 ILE HG2 H 0.933 0.002 1 630 53 56 ILE C C 174.572 0 1 631 53 56 ILE CA C 60.971 0 1 632 53 56 ILE CB C 41.388 0 1 633 53 56 ILE CD1 C 14.106 0 1 634 53 56 ILE CG1 C 27.325 0 1 635 53 56 ILE CG2 C 17.762 0 1 636 53 56 ILE N N 120.315 0.001 1 637 54 57 LYS H H 8.755 0.003 1 638 54 57 LYS HA H 5.043 0 1 639 54 57 LYS HB2 H 1.637 0.001 2 640 54 57 LYS HB3 H 1.851 0 2 641 54 57 LYS HD2 H 1.758 0 2 642 54 57 LYS HD3 H 1.686 0.002 2 643 54 57 LYS HE2 H 2.939 0.001 2 644 54 57 LYS HE3 H 2.939 0.001 2 645 54 57 LYS HG2 H 1.331 0.002 2 646 54 57 LYS HG3 H 1.313 0.001 2 647 54 57 LYS C C 175.193 0 1 648 54 57 LYS CA C 54.359 0 1 649 54 57 LYS CB C 35.482 0 1 650 54 57 LYS CD C 29.294 0 1 651 54 57 LYS CE C 41.669 0 1 652 54 57 LYS CG C 24.794 0 1 653 54 57 LYS N N 125.616 0.002 1 654 55 58 LEU H H 8.449 0.003 1 655 55 58 LEU HA H 4.796 0.001 1 656 55 58 LEU HB2 H 1.875 0 2 657 55 58 LEU HB3 H 1.777 0.001 2 658 55 58 LEU HD1 H 0.981 0.002 2 659 55 58 LEU HD2 H 0.88 0.002 2 660 55 58 LEU HG H 1.63 0.001 1 661 55 58 LEU CA C 53.201 0 1 662 55 58 LEU CB C 41.669 0 1 663 55 58 LEU CD1 C 26.2 0 2 664 55 58 LEU CD2 C 23.252 0 2 665 55 58 LEU CG C 26.763 0 1 666 55 58 LEU N N 124.214 0.008 1 667 56 59 ARG HA H 4.008 0.002 1 668 56 59 ARG HB2 H 1.764 0.001 2 669 56 59 ARG HB3 H 1.731 0.001 2 670 56 59 ARG HD2 H 3.168 0.006 2 671 56 59 ARG HD3 H 3.168 0.006 2 672 56 59 ARG HG2 H 1.68 0.001 2 673 56 59 ARG HG3 H 1.541 0.002 2 674 56 59 ARG CA C 57.42 0 1 675 56 59 ARG CB C 29.575 0 1 676 56 59 ARG CD C 43.076 0 1 677 56 59 ARG CG C 27.044 0 1 678 57 60 SER HA H 4.246 0.001 1 679 57 60 SER HB2 H 3.927 0.004 2 680 57 60 SER HB3 H 3.88 0 2 681 57 60 SER CA C 59.798 0 1 682 57 60 SER CB C 63.045 0 1 683 58 61 SER HA H 4.616 0.005 1 684 58 61 SER HB2 H 4.079 0.001 2 685 58 61 SER HB3 H 3.97 0.002 2 686 58 61 SER C C 175.155 0 1 687 58 61 SER CA C 58.01 0 1 688 58 61 SER CB C 64.452 0 1 689 59 62 GLY H H 8.217 0.003 1 690 59 62 GLY HA2 H 3.926 0 2 691 59 62 GLY HA3 H 4.01 0 2 692 59 62 GLY C C 174.407 0 1 693 59 62 GLY CA C 45.888 0 1 694 59 62 GLY N N 109.272 0.008 1 695 60 63 TYR H H 7.463 0.002 1 696 60 63 TYR HA H 4.629 0.001 1 697 60 63 TYR HB2 H 2.657 0.003 2 698 60 63 TYR HB3 H 2.74 0.001 2 699 60 63 TYR HD1 H 6.973 0.004 3 700 60 63 TYR HD2 H 6.973 0.004 3 701 60 63 TYR HE1 H 6.854 0.006 3 702 60 63 TYR HE2 H 6.854 0.006 3 703 60 63 TYR C C 175.117 0 1 704 60 63 TYR CA C 59.857 0 1 705 60 63 TYR CB C 41.388 0 1 706 60 63 TYR N N 117.638 0 1 707 61 64 ARG H H 9.261 0.003 1 708 61 64 ARG HA H 5.458 0.002 1 709 61 64 ARG HB2 H 1.787 0.001 2 710 61 64 ARG HB3 H 1.768 0.001 2 711 61 64 ARG HD2 H 3.205 0.002 2 712 61 64 ARG HD3 H 3.005 0 2 713 61 64 ARG HG2 H 1.629 0.002 2 714 61 64 ARG HG3 H 1.538 0.002 2 715 61 64 ARG C C 173.596 0 1 716 61 64 ARG CA C 53.88 0 1 717 61 64 ARG CB C 34.357 0 1 718 61 64 ARG CD C 43.638 0 1 719 61 64 ARG CG C 27.044 0 1 720 61 64 ARG N N 119.605 0.006 1 721 62 65 LEU H H 9.085 0.002 1 722 62 65 LEU HA H 5.432 0.001 1 723 62 65 LEU HB2 H 1.908 0.001 2 724 62 65 LEU HB3 H 1.74 0.003 2 725 62 65 LEU HD1 H 1.077 0.001 2 726 62 65 LEU HD2 H 0.999 0.002 2 727 62 65 LEU HG H 2.076 0.005 1 728 62 65 LEU C C 174.534 0 1 729 62 65 LEU CA C 53.795 0 1 730 62 65 LEU CB C 46.732 0 1 731 62 65 LEU CD1 C 28.169 0 2 732 62 65 LEU CD2 C 26.763 0 2 733 62 65 LEU CG C 27.044 0 1 734 62 65 LEU N N 125.189 0.001 1 735 63 66 VAL H H 9.058 0.002 1 736 63 66 VAL HA H 4.991 0.001 1 737 63 66 VAL HB H 1.922 0.001 1 738 63 66 VAL HG1 H 0.742 0.001 2 739 63 66 VAL HG2 H 0.815 0.002 2 740 63 66 VAL C C 174.699 0 1 741 63 66 VAL CA C 60.795 0 1 742 63 66 VAL CB C 34.075 0 1 743 63 66 VAL CG1 C 21.419 0 2 744 63 66 VAL CG2 C 21.419 0 2 745 63 66 VAL N N 125.14 0.002 1 746 64 67 TYR H H 9.091 0.002 1 747 64 67 TYR HA H 5.659 0.001 1 748 64 67 TYR HB2 H 2.66 0.001 2 749 64 67 TYR HB3 H 2.31 0.001 2 750 64 67 TYR HD1 H 6.557 0.006 3 751 64 67 TYR HD2 H 6.557 0.006 3 752 64 67 TYR HE1 H 6.298 0.007 3 753 64 67 TYR HE2 H 6.298 0.007 3 754 64 67 TYR C C 170.91 0 1 755 64 67 TYR CA C 54.286 0 1 756 64 67 TYR CB C 41.951 0 1 757 64 67 TYR N N 124.15 0.002 1 758 65 68 GLN H H 9.814 0.003 1 759 65 68 GLN HA H 5.51 0.001 1 760 65 68 GLN HB2 H 2.129 0.003 2 761 65 68 GLN HB3 H 2.129 0.003 2 762 65 68 GLN HE21 H 7.319 0.002 2 763 65 68 GLN HE22 H 6.909 0.003 2 764 65 68 GLN HG2 H 2.45 0.001 2 765 65 68 GLN HG3 H 2.14 0 2 766 65 68 GLN C C 175.725 0 1 767 65 68 GLN CA C 53.092 0 1 768 65 68 GLN CB C 32.6 0 1 769 65 68 GLN CG C 33.507 0.007 1 770 65 68 GLN N N 123.05 0.002 1 771 65 68 GLN NE2 N 107.945 0.048 1 772 66 69 VAL H H 9.198 0.002 1 773 66 69 VAL HA H 4.369 0.002 1 774 66 69 VAL HB H 2.102 0.003 1 775 66 69 VAL HG1 H 0.915 0.001 2 776 66 69 VAL HG2 H 0.87 0.002 2 777 66 69 VAL C C 175.357 0 1 778 66 69 VAL CA C 63.045 0 1 779 66 69 VAL CB C 32.669 0 1 780 66 69 VAL CG1 C 24.231 0 2 781 66 69 VAL CG2 C 22.579 0 2 782 66 69 VAL N N 127.343 0.005 1 783 67 70 ILE H H 9.241 0.003 1 784 67 70 ILE HA H 4.471 0.001 1 785 67 70 ILE HB H 2.091 0.001 1 786 67 70 ILE HD1 H 0.623 0.002 1 787 67 70 ILE HG12 H 1.5 0.001 2 788 67 70 ILE HG13 H 0.991 0.004 2 789 67 70 ILE HG2 H 0.907 0.002 1 790 67 70 ILE C C 177.081 0 1 791 67 70 ILE CA C 59.716 0 1 792 67 70 ILE CB C 37.169 0 1 793 67 70 ILE CD1 C 13.543 0 1 794 67 70 ILE CG1 C 26.481 0 1 795 67 70 ILE CG2 C 18.887 0 1 796 67 70 ILE N N 129.254 0 1 797 68 71 ASP H H 9.374 0.002 1 798 68 71 ASP HA H 4.574 0.003 1 799 68 71 ASP HB2 H 2.735 0.001 2 800 68 71 ASP HB3 H 2.656 0.001 2 801 68 71 ASP C C 179.868 0 1 802 68 71 ASP CA C 58.797 0 1 803 68 71 ASP CB C 40.544 0 1 804 68 71 ASP N N 129.133 0.006 1 805 69 72 GLU H H 9.631 0.001 1 806 69 72 GLU HA H 4.088 0.002 1 807 69 72 GLU HB2 H 2.092 0 2 808 69 72 GLU HB3 H 1.98 0 2 809 69 72 GLU HG2 H 2.31 0 2 810 69 72 GLU HG3 H 2.31 0 2 811 69 72 GLU C C 176.865 0 1 812 69 72 GLU CA C 59.67 0 1 813 69 72 GLU CB C 29.1 0 1 814 69 72 GLU CG C 36.2 0 1 815 69 72 GLU N N 118.88 0.006 1 816 70 73 LYS H H 6.582 0.003 1 817 70 73 LYS HA H 4.474 0.002 1 818 70 73 LYS HB2 H 1.385 0.001 2 819 70 73 LYS HB3 H 2.078 0.002 2 820 70 73 LYS HD2 H 1.622 0.003 2 821 70 73 LYS HD3 H 1.549 0.001 2 822 70 73 LYS HE2 H 2.886 0.001 2 823 70 73 LYS HE3 H 2.886 0.001 2 824 70 73 LYS HG2 H 1.356 0.001 2 825 70 73 LYS HG3 H 1.378 0 2 826 70 73 LYS C C 173.964 0 1 827 70 73 LYS CA C 54.604 0 1 828 70 73 LYS CB C 34.075 0 1 829 70 73 LYS CD C 28.731 0 1 830 70 73 LYS CE C 41.669 0 1 831 70 73 LYS CG C 25.356 0 1 832 70 73 LYS N N 114.014 0.001 1 833 71 74 VAL H H 7.791 0.003 1 834 71 74 VAL HA H 2.948 0.001 1 835 71 74 VAL HB H 2.288 0.002 1 836 71 74 VAL HG1 H 0.728 0.002 2 837 71 74 VAL HG2 H 0.307 0.001 2 838 71 74 VAL C C 173.381 0 1 839 71 74 VAL CA C 63.045 0 1 840 71 74 VAL CB C 29.013 0 1 841 71 74 VAL CG1 C 20.886 0 2 842 71 74 VAL CG2 C 23.39 0 2 843 71 74 VAL N N 119.301 0.001 1 844 72 75 VAL H H 7.736 0 1 845 72 75 VAL HA H 5.159 0.002 1 846 72 75 VAL HB H 1.753 0.003 1 847 72 75 VAL HG1 H 1.022 0.001 2 848 72 75 VAL HG2 H 0.965 0.001 2 849 72 75 VAL C C 175.028 0 1 850 72 75 VAL CA C 59.839 0 1 851 72 75 VAL CB C 37.732 0 1 852 72 75 VAL CG1 C 21.7 0 2 853 72 75 VAL CG2 C 22.872 0 2 854 72 75 VAL N N 116.865 0.006 1 855 73 76 VAL H H 9.006 0.003 1 856 73 76 VAL HA H 4.19 0.002 1 857 73 76 VAL HB H 1.616 0.002 1 858 73 76 VAL HG1 H 0.476 0.001 2 859 73 76 VAL HG2 H 0.164 0.001 2 860 73 76 VAL C C 172.177 0 1 861 73 76 VAL CA C 62.473 0 1 862 73 76 VAL CB C 32.388 0 1 863 73 76 VAL CG1 C 23.106 0 2 864 73 76 VAL CG2 C 20.294 0 2 865 73 76 VAL N N 128.675 0.027 1 866 74 77 PHE H H 9.468 0.002 1 867 74 77 PHE HA H 5.019 0.002 1 868 74 77 PHE HB2 H 3.337 0.002 2 869 74 77 PHE HB3 H 2.729 0.001 2 870 74 77 PHE HD1 H 7.039 0.001 3 871 74 77 PHE HD2 H 7.039 0.001 3 872 74 77 PHE HE1 H 7.035 0.004 3 873 74 77 PHE HE2 H 7.035 0.004 3 874 74 77 PHE C C 174.42 0 1 875 74 77 PHE CA C 54.378 0 1 876 74 77 PHE CB C 42.23 0.002 1 877 74 77 PHE N N 130.014 0.008 1 878 75 78 VAL H H 8.99 0.002 1 879 75 78 VAL HA H 3.645 0.001 1 880 75 78 VAL HB H 1.131 0.002 1 881 75 78 VAL HG1 H 0.634 0.002 2 882 75 78 VAL HG2 H 0.136 0.001 2 883 75 78 VAL C C 174.813 0 1 884 75 78 VAL CA C 64.452 0 1 885 75 78 VAL CB C 31.009 0 1 886 75 78 VAL CG1 C 21.11 0 2 887 75 78 VAL CG2 C 21.53 0 2 888 75 78 VAL N N 128.474 0.016 1 889 76 79 ILE H H 8.679 0.004 1 890 76 79 ILE HA H 4.171 0.001 1 891 76 79 ILE HB H 1.823 0.003 1 892 76 79 ILE HD1 H 0.876 0.002 1 893 76 79 ILE HG12 H 1.136 0.001 2 894 76 79 ILE HG13 H 1.288 0 2 895 76 79 ILE HG2 H 0.883 0.002 1 896 76 79 ILE C C 176.092 0 1 897 76 79 ILE CA C 61.635 0 1 898 76 79 ILE CB C 39.982 0 1 899 76 79 ILE CD1 C 13.543 0 1 900 76 79 ILE CG1 C 26.759 0 1 901 76 79 ILE CG2 C 18.743 0 1 902 76 79 ILE N N 122.334 0.03 1 903 77 80 SER H H 7.614 0.001 1 904 77 80 SER HA H 4.724 0.003 1 905 77 80 SER HB2 H 3.881 0.002 2 906 77 80 SER HB3 H 3.547 0.001 2 907 77 80 SER C C 172.545 0 1 908 77 80 SER CA C 57.849 0 1 909 77 80 SER CB C 64.733 0 1 910 77 80 SER N N 113.369 0.008 1 911 78 81 VAL H H 8.814 0.003 1 912 78 81 VAL HA H 5.102 0.001 1 913 78 81 VAL HB H 2.373 0.001 1 914 78 81 VAL HG1 H 1.245 0.002 2 915 78 81 VAL HG2 H 1.296 0.001 2 916 78 81 VAL C C 173.761 0 1 917 78 81 VAL CA C 61.004 0 1 918 78 81 VAL CB C 34.638 0 1 919 78 81 VAL CG1 C 21.335 0 2 920 78 81 VAL CG2 C 22.544 0 2 921 78 81 VAL N N 123.792 0.008 1 922 79 82 GLY H H 8.628 0.002 1 923 79 82 GLY HA2 H 4.365 0 2 924 79 82 GLY HA3 H 4.214 0.004 2 925 79 82 GLY C C 171.201 0 1 926 79 82 GLY CA C 45.606 0.002 1 927 79 82 GLY N N 111.112 0.01 1 928 80 83 LYS H H 8.67 0.002 1 929 80 83 LYS HA H 4.205 0 1 930 80 83 LYS HB2 H 1.341 0.001 2 931 80 83 LYS HB3 H 1.428 0.004 2 932 80 83 LYS HD2 H 1.38 0.002 2 933 80 83 LYS HD3 H 1.38 0.002 2 934 80 83 LYS HE2 H 2.84 0.002 2 935 80 83 LYS HE3 H 2.84 0.002 2 936 80 83 LYS HG2 H 0.933 0.002 2 937 80 83 LYS HG3 H 1.022 0.001 2 938 80 83 LYS C C 176.08 0 1 939 80 83 LYS CA C 55.451 0 1 940 80 83 LYS CB C 32.665 0 1 941 80 83 LYS CD C 28.731 0 1 942 80 83 LYS CE C 41.623 0 1 943 80 83 LYS CG C 24.512 0 1 944 80 83 LYS N N 120.943 0.01 1 945 81 84 ALA H H 8.049 0.003 1 946 81 84 ALA HA H 4.182 0.001 1 947 81 84 ALA HB H 1.298 0.001 1 948 81 84 ALA C C 176.941 0 1 949 81 84 ALA CA C 52.248 0 1 950 81 84 ALA CB C 19.45 0 1 951 81 84 ALA N N 125.262 0.006 1 952 82 85 GLU H H 8.46 0.002 1 953 82 85 GLU HA H 4.23 0 1 954 82 85 GLU HB2 H 2.098 0 2 955 82 85 GLU HB3 H 1.925 0 2 956 82 85 GLU HG2 H 2.25 0.001 2 957 82 85 GLU HG3 H 2.25 0.001 2 958 82 85 GLU C C 176.599 0 1 959 82 85 GLU CA C 56.446 0 1 960 82 85 GLU CB C 29.853 0 1 961 82 85 GLU CG C 35.9 0 1 962 82 85 GLU N N 119.296 0.047 1 963 83 86 ALA H H 8.403 0.001 1 964 83 86 ALA HA H 4.149 0 1 965 83 86 ALA HB H 1.404 0 1 966 83 86 ALA C C 177.777 0 1 967 83 86 ALA CA C 53.448 0 1 968 83 86 ALA CB C 18.887 0 1 969 83 86 ALA N N 124.833 0.013 1 970 84 87 SER H H 8.301 0.003 1 971 84 87 SER HA H 4.297 0 1 972 84 87 SER HB2 H 3.919 0 2 973 84 87 SER HB3 H 3.919 0 2 974 84 87 SER C C 175.37 0 1 975 84 87 SER N N 113.395 0.003 1 976 85 88 GLU H H 8.271 0.002 1 977 85 88 GLU HA H 4.239 0.001 1 978 85 88 GLU HB2 H 2.082 0.001 2 979 85 88 GLU HB3 H 1.998 0.001 2 980 85 88 GLU HG2 H 2.213 0.001 2 981 85 88 GLU HG3 H 2.213 0.001 2 982 85 88 GLU C C 177.081 0 1 983 85 88 GLU CA C 57.14 0 1 984 85 88 GLU CB C 29.856 0 1 985 85 88 GLU CG C 36.2 0 1 986 85 88 GLU N N 122.554 0.001 1 987 86 89 VAL H H 7.833 0.002 1 988 86 89 VAL HA H 3.895 0.001 1 989 86 89 VAL HB H 1.915 0.003 1 990 86 89 VAL HG1 H 0.829 0.001 2 991 86 89 VAL HG2 H 0.754 0.001 2 992 86 89 VAL C C 177.172 0 1 993 86 89 VAL CA C 63.045 0 1 994 86 89 VAL CB C 32.107 0 1 995 86 89 VAL CG1 C 21.093 0 2 996 86 89 VAL CG2 C 20.816 0 2 997 86 89 VAL N N 119.916 0.012 1 998 87 90 TYR H H 8.142 0.002 1 999 87 90 TYR HA H 4.479 0.001 1 1000 87 90 TYR HB2 H 2.97 0.002 2 1001 87 90 TYR HB3 H 3.104 0 2 1002 87 90 TYR HD1 H 7.01 0 3 1003 87 90 TYR HD2 H 7.01 0 3 1004 87 90 TYR HE1 H 6.72 0 3 1005 87 90 TYR HE2 H 6.72 0 3 1006 87 90 TYR C C 176.637 0 1 1007 87 90 TYR CA C 58.545 0 1 1008 87 90 TYR CB C 37.732 0 1 1009 87 90 TYR N N 122.303 0.002 1 1010 88 91 SER H H 8.09 0.001 1 1011 88 91 SER HA H 4.335 0.002 1 1012 88 91 SER HB2 H 4.026 0.001 2 1013 88 91 SER HB3 H 4.003 0.001 2 1014 88 91 SER C C 176.13 0 1 1015 88 91 SER CA C 59.899 0 1 1016 88 91 SER CB C 62.483 0 1 1017 88 91 SER N N 115.828 0.004 1 1018 89 92 GLU H H 8.234 0.004 1 1019 89 92 GLU HA H 4.213 0 1 1020 89 92 GLU HB2 H 2.019 0.001 2 1021 89 92 GLU HB3 H 2.019 0.001 2 1022 89 92 GLU HG2 H 2.315 0 2 1023 89 92 GLU HG3 H 2.315 0 2 1024 89 92 GLU C C 177.6 0 1 1025 89 92 GLU CA C 57.701 0 1 1026 89 92 GLU CB C 29.575 0 1 1027 89 92 GLU CG C 35.763 0 1 1028 89 92 GLU N N 121.225 0.002 1 1029 90 93 ALA H H 7.96 0.003 1 1030 90 93 ALA HA H 4.025 0.002 1 1031 90 93 ALA HB H 1.406 0.001 1 1032 90 93 ALA C C 178.55 0 1 1033 90 93 ALA CA C 54.225 0 1 1034 90 93 ALA CB C 18.325 0 1 1035 90 93 ALA N N 122.055 0.003 1 1036 91 94 VAL H H 7.799 0.004 1 1037 91 94 VAL HA H 3.818 0.002 1 1038 91 94 VAL HB H 2.099 0.003 1 1039 91 94 VAL HG1 H 0.995 0.002 2 1040 91 94 VAL HG2 H 0.925 0.001 2 1041 91 94 VAL CA C 64.167 0 1 1042 91 94 VAL CB C 31.825 0 1 1043 91 94 VAL CG1 C 21.7 0 2 1044 91 94 VAL CG2 C 21.058 0 2 1045 91 94 VAL N N 115.727 0.008 1 1046 92 95 LYS H H 7.764 0 1 1047 92 95 LYS HA H 4.197 0.003 1 1048 92 95 LYS HB2 H 1.919 0.001 2 1049 92 95 LYS HB3 H 1.876 0.001 2 1050 92 95 LYS HD2 H 1.711 0.001 2 1051 92 95 LYS HD3 H 1.711 0.001 2 1052 92 95 LYS HE2 H 2.979 0.001 2 1053 92 95 LYS HE3 H 2.979 0.001 2 1054 92 95 LYS HG2 H 1.572 0.001 2 1055 92 95 LYS HG3 H 1.436 0.001 2 1056 92 95 LYS C C 177.6 0 1 1057 92 95 LYS CA C 57.139 0 1 1058 92 95 LYS CB C 32.6 0 1 1059 92 95 LYS CD C 29.013 0 1 1060 92 95 LYS CE C 41.669 0 1 1061 92 95 LYS CG C 25.075 0 1 1062 92 95 LYS N N 120.823 0 1 1063 93 96 ARG H H 7.97 0.002 1 1064 93 96 ARG HA H 4.341 0.003 1 1065 93 96 ARG HB2 H 1.928 0.006 2 1066 93 96 ARG HB3 H 1.796 0.003 2 1067 93 96 ARG HD2 H 3.215 0.002 2 1068 93 96 ARG HD3 H 3.108 0.009 2 1069 93 96 ARG HG2 H 1.53 0 2 1070 93 96 ARG HG3 H 1.53 0 2 1071 93 96 ARG C C 179.703 0 1 1072 93 96 ARG CA C 56.295 0 1 1073 93 96 ARG CB C 31.4 0 1 1074 93 96 ARG CD C 43.92 0 1 1075 93 96 ARG CG C 26.759 0 1 1076 93 96 ARG N N 119.07 0.098 1 1077 94 97 ILE H H 8.012 0 1 1078 94 97 ILE HA H 4.216 0.002 1 1079 94 97 ILE HB H 1.899 0 1 1080 94 97 ILE HD1 H 0.844 0.001 1 1081 94 97 ILE HG12 H 1.52 0.002 2 1082 94 97 ILE HG13 H 1.188 0.001 2 1083 94 97 ILE HG2 H 0.913 0.001 1 1084 94 97 ILE C C 175.509 0 1 1085 94 97 ILE CA C 61.362 0 1 1086 94 97 ILE CB C 38.576 0 1 1087 94 97 ILE CD1 C 13.543 0 1 1088 94 97 ILE CG1 C 27.049 0.004 1 1089 94 97 ILE CG2 C 17.762 0 1 1090 94 97 ILE N N 120.512 0 1 1091 95 98 LEU H H 8.228 0.003 1 1092 95 98 LEU HA H 4.205 0 1 1093 95 98 LEU HB2 H 1.595 0 2 1094 95 98 LEU HB3 H 1.53 0 2 1095 95 98 LEU HD1 H 0.756 0.001 2 1096 95 98 LEU HD2 H 0.735 0 2 1097 95 98 LEU HG H 1.635 0 1 1098 95 98 LEU CA C 56.576 0 1 1099 95 98 LEU CB C 43.357 0 1 1100 95 98 LEU CD1 C 23.2 0 2 1101 95 98 LEU CD2 C 25.075 0 2 1102 95 98 LEU CG C 26.763 0 1 1103 95 98 LEU N N 131.687 0.005 1 stop_ save_