data_6833 #Corrected using PDB structure: 1UB4B # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 18 V CB 41.12 32.78 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #N/A 0.25 0.20 N/A 0.72 0.08 # #bmr6833.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6833.str file): #HA CA CB CO N HN #N/A +0.23 +0.23 N/A +0.72 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN # N/A +/-0.13 +/-0.19 N/A +/-0.41 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #N/A 0.977 0.992 N/A 0.874 0.758 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #N/A 0.637 0.902 N/A 1.955 0.362 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for holo-MazF(E24A) with MazEp(54-77) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Guang-Yao . . 2 Zhang Yonglong . . 3 Chan Mitchell . . 4 Mal Tapas K. . 5 Hoeflich Klaus P. . 6 Inouye Masayori . . 7 Ikura Mitsuhiko . . stop_ _BMRB_accession_number 6833 _BMRB_flat_file_name bmr6833.str _Entry_type new _Submission_date 2005-09-21 _Accession_date 2005-09-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 212 "1H chemical shifts" 101 "15N chemical shifts" 101 stop_ loop_ _Related_BMRB_accession_number _Relationship 6828 "Entry containing apo-MazF(E24A) backbone assignment" stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_title ; Characterization of Dual Substrate Binding Sites in the Homodimeric Structure of Escherichia coli mRNA Interferase MazF ; _Citation_status published _Citation_type journal _PubMed_ID 16413577 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Guang-Yao . . 2 Zhang Yonglong . . 3 Chan Mitchell C. . 4 Mal Tapas K. . 5 Hoeflich Klaus P. . 6 Inouye Masayori . . 7 Ikura Mitsuhiko . . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2005 loop_ _Keyword "addiction module" "mRNA interferase" MazF MazE NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "MazF(E24A)2-MazEp(54-77)2 heterotetramer" _Abbreviation_common "MazF(E24A)2-MazEp(54-77)2 heterotetramer" loop_ _Mol_system_component_name _Mol_label MazF(E24A) $E._COLI_TOXIN_mRNA_interferase MazF(E24A) $E._COLI_TOXIN_mRNA_interferase MazEp(54-77) $E._coli_antitoxin_C-terminal_peptide MazEp(54-77) $E._coli_antitoxin_C-terminal_peptide stop_ _System_molecular_weight 30132 _System_physical_state native _System_oligomer_state "protein-protein complex" _System_paramagnetic no _System_thiol_state "all free" loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 MazF(E24A) 1 MazF(E24A) 2 MazEp(54-77) 2 MazEp(54-77) stop_ _Details ; This molecular assembly is composed of two MazF(E24A) as a homodimer and two peptides (T54-K77)from antitoxin MazE. ; save_ ######################## # Monomeric polymers # ######################## save_E._COLI_TOXIN_mRNA_interferase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "E. COLI TOXIN mRNA interferase" _Molecular_mass 12321 _Mol_thiol_state "all free" loop_ _Biological_function toxin "mRNA interferase" stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSHMVSRYVPDMGDLIWVDF DPTKGSAQAGHRPAVVLSPF MYNNKTGMCLCVPCTTQSKG YPFEVVLSGQERDGVALADQ VKSIAWRARGATKKGTVAPE ELQLIKAKINVLIG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 VAL 6 3 SER 7 4 ARG 8 5 TYR 9 6 VAL 10 7 PRO 11 8 ASP 12 9 MET 13 10 GLY 14 11 ASP 15 12 LEU 16 13 ILE 17 14 TRP 18 15 VAL 19 16 ASP 20 17 PHE 21 18 ASP 22 19 PRO 23 20 THR 24 21 LYS 25 22 GLY 26 23 SER 27 24 ALA 28 25 GLN 29 26 ALA 30 27 GLY 31 28 HIS 32 29 ARG 33 30 PRO 34 31 ALA 35 32 VAL 36 33 VAL 37 34 LEU 38 35 SER 39 36 PRO 40 37 PHE 41 38 MET 42 39 TYR 43 40 ASN 44 41 ASN 45 42 LYS 46 43 THR 47 44 GLY 48 45 MET 49 46 CYS 50 47 LEU 51 48 CYS 52 49 VAL 53 50 PRO 54 51 CYS 55 52 THR 56 53 THR 57 54 GLN 58 55 SER 59 56 LYS 60 57 GLY 61 58 TYR 62 59 PRO 63 60 PHE 64 61 GLU 65 62 VAL 66 63 VAL 67 64 LEU 68 65 SER 69 66 GLY 70 67 GLN 71 68 GLU 72 69 ARG 73 70 ASP 74 71 GLY 75 72 VAL 76 73 ALA 77 74 LEU 78 75 ALA 79 76 ASP 80 77 GLN 81 78 VAL 82 79 LYS 83 80 SER 84 81 ILE 85 82 ALA 86 83 TRP 87 84 ARG 88 85 ALA 89 86 ARG 90 87 GLY 91 88 ALA 92 89 THR 93 90 LYS 94 91 LYS 95 92 GLY 96 93 THR 97 94 VAL 98 95 ALA 99 96 PRO 100 97 GLU 101 98 GLU 102 99 LEU 103 100 GLN 104 101 LEU 105 102 ILE 106 103 LYS 107 104 ALA 108 105 LYS 109 106 ILE 110 107 ASN 111 108 VAL 112 109 LEU 113 110 ILE 114 111 GLY stop_ _Sequence_homology_query_date 2006-06-22 _Sequence_homology_query_revised_last_date 2006-06-19 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 6828 MazF(E24A) 100.00 114 100 100 2e-61 PDB 1UB4 "A Chain A, Crystal Structure Of Mazef Complex" 103.64 110 99 99 3e-58 DBJ BAA03918.1 "ChpAK [Escherichia coli]" 102.70 111 99 99 9e-59 DBJ BAB37065.1 "PemK-like cell growth regulatoryprotein ChpA [Escherichia coli O157:H7 str. Sakai]" 102.70 111 99 99 9e-59 DBJ BAE76856.1 "toxin of the ChpA-ChpR toxin-antitoxinsystem, endoribonuclease [Escherichia coli W3110]" 102.70 111 99 99 9e-59 GenBank AAA69292.1 "pemK-like protein 1 [Escherichia coli]" 102.70 111 99 99 9e-59 GenBank AAC75824.1 "toxin of the ChpA-ChpR toxin-antitoxinsystem, endoribonuclease [Escherichia coli K12]" 102.70 111 99 99 9e-59 GenBank ABC88413.1 "MazF [Delivery vector pDGIEF]" 102.70 111 99 99 9e-59 GenBank ABC88418.1 "MazF [Delivery vector pIEF16S]" 102.70 111 99 99 9e-59 GenBank ABF31009.1 "MazF [Delivery vector pIEFBPR]" 102.70 111 99 99 9e-59 REF AP_003348.1 "toxin of the ChpA-ChpR toxin-antitoxinsystem, endoribonuclease [Escherichia coli W3110]" 102.70 111 99 99 9e-59 REF NP_289336.1 "probable growth inhibitor, PemK-like,autoregulated [Escherichia coli O157:H7 EDL933]" 102.70 111 99 99 9e-59 REF NP_311669.1 "ChpA [Escherichia coli O157:H7 str.Sakai]" 102.70 111 99 99 9e-59 REF NP_417262.1 "toxin of the ChpA-ChpR toxin-antitoxinsystem, endoribonuclease [Escherichia coli K12]" 102.70 111 99 99 9e-59 REF YP_311773.1 "probable growth inhibitor, PemK-like,autoregulated [Shigella sonnei Ss046]" 102.70 111 99 99 9e-59 SWISS-PROT P0AE70 "CHPA_ECOLI PemK-like protein 1 (Protein mazF)" 102.70 111 99 99 9e-59 SWISS-PROT P0AE71 "CHPA_ECO57 PemK-like protein 1 (Protein mazF)" 102.70 111 99 99 9e-59 stop_ save_ save_E._coli_antitoxin_C-terminal_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MazEp(54-77) _Name_variant "MazE peptide" _Abbreviation_common "MazE peptide" _Molecular_mass 2890 _Mol_thiol_state "all free" loop_ _Biological_function antitoxin stop_ loop_ _Synonym MazEp(54-77) stop_ _Residue_count 24 _Mol_residue_sequence ; TLAELVNDITPENLHENIDW GEPK ; loop_ _Residue_seq_code _Residue_label 1 THR 2 LEU 3 ALA 4 GLU 5 LEU 6 VAL 7 ASN 8 ASP 9 ILE 10 THR 11 PRO 12 GLU 13 ASN 14 LEU 15 HIS 16 GLU 17 ASN 18 ILE 19 ASP 20 TRP 21 GLY 22 GLU 23 PRO 24 LYS stop_ _Sequence_homology_query_date 2006-06-22 _Sequence_homology_query_revised_last_date 2006-06-19 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 1MVF "D Chain D, Maze Addiction Antidote" 29.27 82 100 100 6e-07 PDB 1UB4 "C Chain C, Crystal Structure Of MazefComplex" 28.24 85 100 100 6e-07 DBJ BAA41177.1 "ChpAI [Escherichia coli]" 29.27 82 100 100 6e-07 DBJ BAB37066.1 "suppressor of ChpA inhibitoryfunction [Escherichia coli O157:H7 str. Sakai]" 29.27 82 100 100 6e-07 DBJ BAE76857.1 "antitoxin of the ChpA-ChpRtoxin-antitoxin system [Escherichia coli W3110]" 29.27 82 100 100 6e-07 GenBank AAC75825.1 "antitoxin of the ChpA-ChpRtoxin-antitoxin system [Escherichia coli K12]" 29.27 82 100 100 6e-07 GenBank ABC88415.1 "MazE [Delivery vector pDGIEF]" 29.27 82 100 100 6e-07 GenBank ABC88420.1 "MazE [Delivery vector pIEF16S]" 29.27 82 100 100 6e-07 GenBank ABE08605.1 "suppressor of inhibitory function ofChpA, PemI-like, autoregulated [Escherichia coli UTI89]" 29.27 82 100 100 6e-07 GenBank ABF31011.1 "MazE [Delivery vector pIEFBPR]" 29.27 82 100 100 6e-07 REF AP_003349.1 "antitoxin of the ChpA-ChpRtoxin-antitoxin system [Escherichia coli W3110]" 29.27 82 100 100 6e-07 REF NP_289337.1 "suppressor of inhibitory function ofChpA, PemI-like, autoregulated [Escherichia coliO157:H7 EDL933]" 29.27 82 100 100 6e-07 REF NP_311670.1 "suppressor of ChpA inhibitoryfunction [Escherichia coli O157:H7 str. Sakai]" 29.27 82 100 100 6e-07 REF NP_417263.1 "antitoxin of the ChpA-ChpRtoxin-antitoxin system [Escherichia coli K12]" 29.27 82 100 100 6e-07 REF YP_542136.1 "suppressor of inhibitory function ofChpA, PemI-like, autoregulated [Escherichia coli UTI89]" 29.27 82 100 100 6e-07 SWISS-PROT P0AE72 "CHPR_ECOLI PemI-like protein 1 (ProteinmazE)" 29.27 82 100 100 6e-07 SWISS-PROT P0AE73 "CHPR_ECO57 PemI-like protein 1 (ProteinmazE)" 29.27 82 100 100 6e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E._COLI_TOXIN_mRNA_interferase "E. coli" 562 ? Eubacteria Protista Escherichia coli $E._coli_antitoxin_C-terminal_peptide "E. coli" 562 ? Eubacteria Protista 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 _Vector_type _Vector_name $E._COLI_TOXIN_mRNA_interferase "recombinant technology" "E. coli" ? ? ? pet pET28a $E._coli_antitoxin_C-terminal_peptide "chemical synthesis" ? ? ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E._COLI_TOXIN_mRNA_interferase 0.8 mM "[U-95% 13C; U-95% 15N]" $E._coli_antitoxin_C-terminal_peptide 1.5 mM ? NaPi 20 mM ? NaCl 100 mM ? DTT 5 mM ? TCEP 2 mM ? NaN3 1 mM ? AEBSF 1 mM ? D2O 10 % ? H2O 90 % ? stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xeasy _Version 1.3 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_VARIAN_INOVA_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Inova _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 _Details "with cryorpobe" save_ save_CBCACONNH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONNH _Sample_label $sample_1 _Details "with cryorpobe" save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 _Details "with cryorpobe" save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 20mM NaPi, 100mM NaCl, 5mM DTT, 2mM TCEP, 1mM NaN3, 1mM AEBSF, 10% D2O (v/v), pH 7.0 at 25 C ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.00 0.05 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details "backone assignment of MazF(E24A) complexed with MazEp(54-77)" loop_ _Software_label $software_1 stop_ loop_ _Experiment_label $1H15N_HSQC $CBCACONNH $HNCACB stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name MazF(E24A) loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 HIS CA C 56.55 0.03 . 2 3 HIS CB C 30.81 0.03 . 3 4 MET H H 8.32 0.02 . 4 4 MET CA C 55.45 0.03 . 5 4 MET CB C 33.12 0.03 . 6 4 MET N N 122.94 0.010 . 7 5 VAL H H 8.21 0.02 . 8 5 VAL CA C 62.37 0.03 . 9 5 VAL CB C 33.00 0.03 . 10 5 VAL N N 122.64 0.013 . 11 6 SER H H 8.47 0.02 . 12 6 SER CA C 58.02 0.03 . 13 6 SER CB C 63.91 0.03 . 14 6 SER N N 120.53 0.038 . 15 7 ARG H H 8.52 0.02 . 16 7 ARG CA C 55.83 0.03 . 17 7 ARG CB C 30.90 0.03 . 18 7 ARG N N 124.48 0.03 . 19 8 TYR H H 8.27 0.02 . 20 8 TYR CA C 58.17 0.03 . 21 8 TYR CB C 38.87 0.03 . 23 9 VAL H H 7.29 0.02 . 24 9 VAL CA C 57.39 0.03 . 25 9 VAL CB C 34.89 0.03 . 26 9 VAL N N 131.18 0.013 . 27 10 PRO CA C 62.28 0.03 . 28 10 PRO CB C 32.95 0.03 . 29 11 ASP H H 8.13 0.02 . 30 11 ASP CA C 50.32 0.03 . 32 11 ASP N N 121.73 0.038 . 33 12 MET H H 8.59 0.02 . 34 12 MET CA C 56.74 0.03 . 35 12 MET CB C 33.56 0.03 . 36 12 MET N N 122.39 0.012 . 37 13 GLY H H 9.41 0.02 . 38 13 GLY CA C 45.26 0.03 . 39 13 GLY N N 115.49 0.014 . 40 14 ASP H H 8.09 0.02 . 41 14 ASP CA C 55.31 0.03 . 42 14 ASP CB C 40.54 0.03 . 43 14 ASP N N 120.80 0.014 . 44 15 LEU H H 8.50 0.02 . 45 15 LEU CA C 53.30 0.03 . 46 15 LEU CB C 44.54 0.03 . 47 15 LEU N N 124.71 0.03 . 48 16 ILE H H 9.43 0.02 . 49 16 ILE CA C 58.58 0.03 . 50 16 ILE CB C 42.20 0.03 . 51 16 ILE N N 118.71 0.013 . 52 17 TRP H H 8.81 0.02 . 53 17 TRP CA C 55.06 0.03 . 54 17 TRP CB C 31.10 0.03 . 55 17 TRP N N 120.33 0.013 . 56 18 VAL H H 8.70 0.02 . 57 18 VAL CA C 62.05 0.03 . 58 18 VAL CB C 41.15 0.03 . 59 18 VAL N N 121.44 0.03 . 60 19 ASP H H 9.00 0.02 . 61 19 ASP CA C 58.14 0.03 . 62 19 ASP CB C 42.67 0.03 . 63 19 ASP N N 123.56 0.012 . 64 20 PHE H H 7.63 0.02 . 65 20 PHE CA C 57.22 0.03 . 66 20 PHE CB C 41.30 0.03 . 68 21 ASP H H 8.24 0.02 . 69 21 ASP CA C 49.98 0.03 . 70 21 ASP CB C 41.92 0.03 . 71 21 ASP N N 127.01 0.010 . 72 22 PRO CA C 62.17 0.03 . 73 22 PRO CB C 32.38 0.03 . 74 23 THR H H 8.23 0.02 . 75 23 THR CA C 63.43 0.03 . 77 23 THR N N 111.55 0.013 . 78 24 LYS H H 7.48 0.02 . 79 24 LYS CA C 55.99 0.03 . 80 24 LYS CB C 33.29 0.03 . 81 24 LYS N N 121.27 0.038 . 82 25 GLY H H 7.86 0.02 . 83 25 GLY CA C 45.75 0.03 . 84 25 GLY N N 108.54 0.014 . 85 26 SER H H 8.33 0.02 . 86 26 SER CA C 58.70 0.03 . 87 26 SER CB C 63.75 0.03 . 88 26 SER N N 116.40 0.03 . 89 27 ALA H H 8.39 0.02 . 90 27 ALA CA C 52.86 0.03 . 91 27 ALA CB C 19.06 0.03 . 92 27 ALA N N 125.87 0.013 . 93 28 GLN H H 8.11 0.02 . 94 28 GLN CA C 56.09 0.03 . 96 28 GLN N N 118.69 0.037 . 97 29 ALA H H 8.18 0.02 . 98 29 ALA CA C 53.08 0.03 . 99 29 ALA CB C 19.23 0.03 . 100 29 ALA N N 123.94 0.008 . 101 30 GLY H H 8.15 0.02 . 104 31 HIS H H 7.88 0.02 . 105 31 HIS CA C 55.52 0.03 . 106 31 HIS CB C 30.70 0.03 . 108 33 PRO CA C 62.28 0.03 . 109 33 PRO CB C 31.25 0.03 . 110 34 ALA H H 9.23 0.02 . 111 34 ALA CA C 50.80 0.03 . 112 34 ALA CB C 24.30 0.03 . 113 34 ALA N N 122.18 0.013 . 114 35 VAL H H 9.17 0.02 . 115 35 VAL CA C 61.02 0.03 . 116 35 VAL CB C 33.93 0.03 . 117 35 VAL N N 120.09 0.013 . 118 36 VAL H H 9.14 0.02 . 119 36 VAL CA C 64.07 0.03 . 120 36 VAL CB C 32.03 0.03 . 121 36 VAL N N 128.61 0.038 . 122 37 LEU H H 9.41 0.02 . 123 37 LEU CA C 54.88 0.03 . 124 37 LEU CB C 45.69 0.03 . 126 38 SER H H 7.43 0.02 . 127 38 SER CA C 55.12 0.03 . 128 38 SER CB C 62.98 0.03 . 129 38 SER N N 110.16 0.013 . 130 39 PRO CA C 63.01 0.03 . 131 39 PRO CB C 33.58 0.03 . 132 40 PHE H H 8.90 0.02 . 133 40 PHE CA C 62.15 0.03 . 134 40 PHE CB C 40.49 0.03 . 135 40 PHE N N 123.12 0.038 . 136 41 MET H H 9.47 0.02 . 137 41 MET CA C 59.43 0.03 . 138 41 MET CB C 32.37 0.03 . 139 41 MET N N 116.64 0.013 . 140 42 TYR H H 7.11 0.02 . 141 42 TYR CA C 61.62 0.03 . 142 42 TYR CB C 39.70 0.03 . 143 42 TYR N N 118.50 0.037 . 144 43 ASN H H 8.30 0.02 . 145 43 ASN CA C 54.62 0.03 . 146 43 ASN CB C 36.92 0.03 . 147 43 ASN N N 124.25 0.013 . 148 44 ASN H H 9.17 0.02 . 149 44 ASN CA C 55.45 0.03 . 150 44 ASN CB C 39.96 0.03 . 151 44 ASN N N 116.54 0.010 . 152 45 LYS H H 7.07 0.02 . 153 45 LYS CA C 58.24 0.03 . 155 45 LYS N N 116.84 0.038 . 156 46 THR H H 7.59 0.02 . 157 46 THR CA C 62.28 0.03 . 158 46 THR CB C 71.37 0.03 . 159 46 THR N N 103.41 0.007 . 160 47 GLY H H 7.64 0.02 . 161 47 GLY CA C 45.88 0.03 . 162 47 GLY N N 109.48 0.03 . 163 48 MET H H 8.61 0.02 . 164 48 MET CA C 53.92 0.03 . 165 48 MET CB C 36.21 0.03 . 166 48 MET N N 120.34 0.012 . 167 49 CYS H H 8.88 0.02 . 168 49 CYS CA C 56.13 0.03 . 169 49 CYS CB C 30.78 0.03 . 170 49 CYS N N 109.03 0.037 . 171 50 LEU H H 8.41 0.02 . 172 50 LEU CA C 53.46 0.03 . 173 50 LEU CB C 44.90 0.03 . 174 50 LEU N N 121.48 0.03 . 175 51 CYS H H 9.47 0.02 . 176 51 CYS CA C 56.31 0.03 . 177 51 CYS CB C 33.39 0.03 . 179 52 VAL H H 8.49 0.02 . 180 52 VAL CA C 57.29 0.03 . 181 52 VAL CB C 31.99 0.03 . 182 52 VAL N N 111.10 0.013 . 183 53 PRO CA C 62.37 0.03 . 184 53 PRO CB C 33.72 0.03 . 185 54 CYS H H 7.68 0.02 . 186 54 CYS CA C 56.65 0.03 . 187 54 CYS CB C 30.69 0.03 . 188 54 CYS N N 115.04 0.038 . 189 55 THR H H 9.24 0.02 . 190 55 THR CA C 58.71 0.03 . 191 55 THR CB C 70.64 0.03 . 192 55 THR N N 116.41 0.013 . 193 56 THR H H 7.91 0.02 . 194 56 THR CA C 63.62 0.03 . 195 56 THR CB C 70.13 0.03 . 196 56 THR N N 114.34 0.037 . 197 57 GLN H H 7.90 0.02 . 198 57 GLN CA C 55.14 0.03 . 199 57 GLN CB C 30.95 0.03 . 200 57 GLN N N 121.47 0.013 . 201 58 SER H H 8.51 0.02 . 202 58 SER CA C 57.08 0.03 . 204 58 SER N N 117.81 0.038 . 205 59 LYS H H 10.64 0.02 . 206 59 LYS CA C 55.65 0.03 . 207 59 LYS CB C 35.71 0.03 . 208 59 LYS N N 127.73 0.038 . 209 60 GLY H H 8.84 0.02 . 210 60 GLY CA C 45.60 0.03 . 212 61 TYR H H 7.38 0.02 . 213 61 TYR CA C 54.74 0.03 . 214 61 TYR CB C 39.54 0.03 . 215 61 TYR N N 122.40 0.03 . 216 62 PRO CA C 64.37 0.03 . 217 62 PRO CB C 29.16 0.03 . 218 63 PHE H H 5.57 0.02 . 219 63 PHE CA C 58.80 0.003 . 220 63 PHE CB C 38.99 0.03 . 221 63 PHE N N 111.09 0.008 . 222 64 GLU H H 7.63 0.02 . 223 64 GLU CA C 56.27 0.03 . 224 64 GLU CB C 31.14 0.03 . 225 64 GLU N N 119.42 0.037 . 226 65 VAL H H 9.09 0.02 . 227 65 VAL CA C 62.57 0.03 . 228 65 VAL CB C 35.45 0.03 . 229 65 VAL N N 122.88 0.038 . 230 66 VAL H H 8.67 0.02 . 231 66 VAL CA C 63.95 0.03 . 232 66 VAL CB C 31.91 0.03 . 233 66 VAL N N 129.58 0.037 . 234 67 LEU H H 8.82 0.02 . 235 67 LEU CA C 52.92 0.03 . 237 67 LEU N N 128.40 0.03 . 238 68 SER H H 9.41 0.02 . 239 68 SER CA C 59.46 0.03 . 240 68 SER CB C 64.00 0.03 . 241 68 SER N N 121.92 0.038 . 242 69 GLY H H 8.97 0.02 . 243 69 GLY CA C 45.89 0.03 . 244 69 GLY N N 111.54 0.014 . 245 70 GLN H H 7.65 0.02 . 246 70 GLN CA C 53.59 0.03 . 247 70 GLN CB C 28.72 0.03 . 248 70 GLN N N 118.03 0.014 . 249 71 GLU H H 8.78 0.02 . 250 71 GLU CA C 58.30 0.03 . 251 71 GLU CB C 30.27 0.03 . 252 71 GLU N N 124.02 0.013 . 253 72 ARG H H 8.03 0.02 . 254 72 ARG CA C 55.37 0.03 . 256 72 ARG N N 117.33 0.013 . 257 73 ASP H H 8.46 0.02 . 258 73 ASP CA C 54.99 0.03 . 259 73 ASP CB C 40.80 0.03 . 260 73 ASP N N 119.40 0.03 . 261 74 GLY H H 8.10 0.02 . 262 74 GLY CA C 46.28 0.03 . 263 74 GLY N N 104.41 0.013 . 264 75 VAL H H 8.02 0.02 . 265 75 VAL CA C 61.08 0.03 . 266 75 VAL CB C 33.48 0.03 . 267 75 VAL N N 120.32 0.03 . 268 76 ALA H H 9.23 0.02 . 269 76 ALA CA C 50.92 0.03 . 270 76 ALA CB C 20.28 0.03 . 271 76 ALA N N 129.32 0.013 . 272 77 LEU H H 8.24 0.02 . 273 77 LEU CA C 52.56 0.03 . 274 77 LEU CB C 39.63 0.03 . 275 77 LEU N N 122.57 0.012 . 276 78 ALA H H 8.04 0.02 . 277 78 ALA CA C 55.30 0.03 . 278 78 ALA CB C 21.12 0.03 . 279 78 ALA N N 124.23 0.038 . 280 79 ASP H H 8.75 0.02 . 281 79 ASP CA C 53.49 0.03 . 282 79 ASP CB C 37.99 0.03 . 283 79 ASP N N 103.91 0.038 . 284 80 GLN H H 7.39 0.02 . 285 80 GLN CA C 55.86 0.03 . 286 80 GLN CB C 27.72 0.03 . 287 80 GLN N N 123.10 0.013 . 288 81 VAL H H 6.35 0.02 . 289 81 VAL CA C 62.65 0.03 . 290 81 VAL CB C 31.79 0.03 . 291 81 VAL N N 118.22 0.038 . 292 82 LYS H H 8.91 0.02 . 293 82 LYS CA C 54.50 0.03 . 294 82 LYS CB C 36.23 0.03 . 296 83 SER H H 8.15 0.02 . 297 83 SER CA C 56.57 0.03 . 298 83 SER CB C 63.13 0.03 . 299 83 SER N N 116.86 0.03 . 300 84 ILE CA C 58.18 0.03 . 301 84 ILE CB C 42.60 0.03 . 302 85 ALA H H 8.76 0.02 . 303 85 ALA CA C 50.51 0.03 . 304 85 ALA CB C 16.82 0.03 . 305 85 ALA N N 129.55 0.013 . 306 86 TRP H H 7.22 0.02 . 307 86 TRP CA C 59.39 0.03 . 308 86 TRP CB C 27.97 0.03 . 309 86 TRP N N 122.86 0.03 . 310 87 ARG H H 5.97 0.02 . 311 87 ARG CA C 59.77 0.03 . 312 87 ARG CB C 29.03 0.03 . 313 87 ARG N N 125.38 0.037 . 314 88 ALA H H 8.01 0.02 . 315 88 ALA CA C 54.31 0.03 . 317 88 ALA N N 123.58 0.037 . 318 89 ARG H H 7.56 0.02 . 319 89 ARG CA C 56.92 0.03 . 320 89 ARG CB C 31.51 0.03 . 321 89 ARG N N 113.86 0.03 . 322 90 GLY H H 7.79 0.02 . 323 90 GLY CA C 46.06 0.03 . 325 91 ALA H H 8.24 0.02 . 326 91 ALA CA C 52.46 0.03 . 327 91 ALA CB C 22.15 0.03 . 328 91 ALA N N 121.95 0.014 . 329 92 THR CA C 60.94 0.03 . 330 92 THR CB C 72.09 0.03 . 331 93 LYS H H 8.14 0.02 . 332 93 LYS CA C 57.80 0.03 . 334 93 LYS N N 127.19 0.015 . 335 94 LYS H H 9.26 0.02 . 336 94 LYS CA C 54.79 0.03 . 337 94 LYS CB C 33.29 0.03 . 338 94 LYS N N 128.41 0.013 . 339 95 GLY H H 7.73 0.02 . 340 95 GLY CA C 45.55 0.03 . 341 95 GLY N N 108.09 0.03 . 342 96 THR H H 8.50 0.02 . 343 96 THR CA C 60.80 0.03 . 344 96 THR CB C 72.28 0.03 . 345 96 THR N N 115.26 0.014 . 346 97 VAL H H 8.62 0.02 . 347 97 VAL CA C 59.71 0.03 . 348 97 VAL CB C 32.03 0.03 . 350 98 ALA H H 8.51 0.02 . 351 98 ALA CA C 50.69 0.03 . 352 98 ALA CB C 17.87 0.03 . 353 98 ALA N N 126.30 0.037 . 354 99 PRO CA C 65.94 0.03 . 355 99 PRO CB C 32.32 0.03 . 356 100 GLU H H 9.64 0.02 . 357 100 GLU CA C 59.96 0.03 . 358 100 GLU CB C 28.75 0.03 . 359 100 GLU N N 116.84 0.038 . 360 101 GLU H H 7.26 0.02 . 361 101 GLU CA C 58.50 0.03 . 362 101 GLU CB C 28.84 0.03 . 363 101 GLU N N 120.81 0.037 . 364 102 LEU H H 7.79 0.02 . 365 102 LEU CA C 57.88 0.03 . 366 102 LEU CB C 41.86 0.03 . 367 102 LEU N N 120.58 0.037 . 368 103 GLN H H 8.21 0.02 . 369 103 GLN CA C 58.74 0.03 . 370 103 GLN CB C 28.39 0.03 . 371 103 GLN N N 116.40 0.03 . 372 104 LEU H H 7.59 0.02 . 373 104 LEU CA C 57.77 0.03 . 374 104 LEU CB C 42.18 0.03 . 375 104 LEU N N 122.39 0.012 . 376 105 ILE H H 8.07 0.02 . 377 105 ILE CA C 66.20 0.03 . 378 105 ILE CB C 38.68 0.03 . 379 105 ILE N N 119.62 0.013 . 380 106 LYS H H 8.10 0.02 . 381 106 LYS CA C 60.84 0.03 . 382 106 LYS CB C 33.12 0.03 . 383 106 LYS N N 117.11 0.037 . 384 107 ALA H H 8.47 0.02 . 385 107 ALA CA C 55.16 0.03 . 386 107 ALA CB C 18.44 0.03 . 387 107 ALA N N 122.64 0.013 . 388 108 LYS H H 7.89 0.02 . 389 108 LYS CA C 59.91 0.03 . 390 108 LYS CB C 33.48 0.03 . 391 108 LYS N N 118.67 0.039 . 392 109 ILE H H 7.82 0.02 . 393 109 ILE CA C 65.95 0.03 . 394 109 ILE CB C 38.03 0.03 . 395 109 ILE N N 119.61 0.038 . 396 110 ASN H H 8.41 0.02 . 397 110 ASN CA C 56.84 0.03 . 398 110 ASN CB C 39.44 0.03 . 399 110 ASN N N 118.27 0.037 . 400 111 VAL H H 7.49 0.02 . 401 111 VAL CA C 64.87 0.03 . 402 111 VAL CB C 31.78 0.03 . 403 111 VAL N N 117.09 0.013 . 404 112 LEU H H 7.30 0.02 . 405 112 LEU CA C 57.29 0.03 . 407 112 LEU N N 121.46 0.037 . 408 113 ILE H H 7.91 0.02 . 412 114 GLY H H 7.69 0.02 . stop_ save_