data_6828 #Corrected using PDB structure: 1UB4B # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #N/A 0.13 0.17 N/A 0.50 0.05 # #bmr6828.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6828.str file): #HA CA CB CO N HN #N/A +0.15 +0.15 N/A +0.50 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN # N/A +/-0.12 +/-0.18 N/A +/-0.40 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #N/A 0.980 0.995 N/A 0.864 0.743 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #N/A 0.581 0.874 N/A 1.919 0.332 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for MazF(E24A) ; 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 6828 _BMRB_flat_file_name bmr6828.str _Entry_type new _Submission_date 2005-09-19 _Accession_date 2005-09-19 _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" 214 "1H chemical shifts" 104 "15N chemical shifts" 104 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 . . 4 Mal Tapas K. . 5 Hoeflich Klaus P. . 6 Inouye Masayori . . 7 Ikura Mitsuhiko . . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume 375 _Journal_issue 1 _Page_first 139 _Page_last 150 _Year 2006 loop_ _Keyword "addiction module" "mRNA interferase" MazF MazE NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "MazF homodimer" _Abbreviation_common "MazF homodimer" loop_ _Mol_system_component_name _Mol_label "apo-MazF, subunit 1" $apo-MazF "apo-MazF, subunit 2" $apo-MazF stop_ _System_molecular_weight 24642 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" _Details "apo-MazF as a symmetric homodimer molecular assembly in solution" save_ ######################## # Monomeric polymers # ######################## save_apo-MazF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MazF(E24A) _Mol_thiol_state "all free" ############################## # 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 6833 "E. COLI TOXIN mRNA interferase" 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apo-MazF "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 _Vector_name $apo-MazF "recombinant technology" "E. coli" ? ? ? ? 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $apo-MazF 1.0 mM 0.5 1.5 "[U-95% 13C; U-95% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XEASY _Version 1.13 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity/Inova600 _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N HSQC HNCACB CBCACONNH ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.1 K pH 7.0 0.05 pH 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 loop_ _Experiment_label $1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "apo-MazF, subunit 1" 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 56.52 0.000 1 2 3 HIS CB C 30.80 0.000 1 3 4 MET H H 8.33 0.000 1 4 4 MET CA C 55.58 0.000 1 5 4 MET CB C 33.04 0.000 1 6 4 MET N N 122.63 0.003 1 7 5 VAL H H 8.22 0.000 1 8 5 VAL CA C 62.49 0.000 1 9 5 VAL CB C 33.02 0.000 1 10 5 VAL N N 122.55 0.004 1 11 6 SER H H 8.49 0.000 1 12 6 SER CA C 58.31 0.000 1 13 6 SER CB C 64.00 0.000 1 14 6 SER N N 120.09 0.000 1 15 7 ARG H H 8.52 0.000 1 16 7 ARG CA C 55.98 0.000 1 17 7 ARG CB C 30.96 0.000 1 18 7 ARG N N 124.34 0.003 1 19 8 TYR H H 8.27 0.000 1 20 8 TYR CA C 58.35 0.000 1 21 8 TYR CB C 38.88 0.000 1 23 9 VAL H H 7.28 0.000 1 24 9 VAL CA C 57.68 0.000 1 25 9 VAL CB C 35.06 0.000 1 26 9 VAL N N 131.12 0.004 1 27 10 PRO CA C 62.29 0.000 1 28 10 PRO CB C 33.01 0.000 1 29 11 ASP H H 8.08 0.000 1 30 11 ASP CA C 50.44 0.000 1 32 11 ASP N N 121.60 0.003 1 33 12 MET H H 8.58 0.000 1 34 12 MET CA C 57.09 0.000 1 35 12 MET CB C 33.51 0.020 1 36 12 MET N N 122.36 0.003 1 37 13 GLY H H 9.48 0.000 1 38 13 GLY CA C 45.33 0.000 1 39 13 GLY N N 115.71 0.003 1 40 14 ASP H H 8.16 0.000 1 41 14 ASP CA C 55.53 0.000 1 42 14 ASP CB C 40.70 0.000 1 43 14 ASP N N 120.69 0.005 1 44 15 LEU H H 8.51 0.000 1 45 15 LEU CA C 53.54 0.011 1 46 15 LEU CB C 44.61 0.014 1 47 15 LEU N N 124.11 0.004 1 48 16 ILE H H 9.40 0.000 1 49 16 ILE CA C 58.90 0.000 1 50 16 ILE CB C 42.25 0.000 1 51 16 ILE N N 118.49 0.006 1 52 17 TRP H H 8.92 0.000 1 53 17 TRP CA C 55.55 0.000 1 54 17 TRP CB C 31.54 0.000 1 55 17 TRP N N 120.75 0.000 1 56 18 VAL H H 8.69 0.000 1 57 18 VAL CA C 60.52 0.000 1 58 18 VAL CB C 34.95 0.000 1 59 18 VAL N N 120.41 0.005 1 60 19 ASP H H 8.36 0.000 1 61 19 ASP CA C 54.99 0.000 1 62 19 ASP CB C 40.26 0.000 1 63 19 ASP N N 122.30 0.002 1 64 20 PHE H H 8.03 0.000 1 65 20 PHE CA C 57.88 0.000 1 66 20 PHE CB C 40.79 0.000 1 68 21 ASP H H 8.33 0.000 1 69 21 ASP CA C 50.88 0.000 1 70 21 ASP CB C 41.65 0.000 1 71 21 ASP N N 123.84 0.000 1 72 22 PRO CA C 63.90 0.000 1 73 22 PRO CB C 32.24 0.000 1 74 23 THR H H 8.25 0.000 1 75 23 THR CA C 63.16 0.000 1 77 23 THR N N 112.62 0.004 1 78 24 LYS H H 7.75 0.000 1 79 24 LYS CA C 56.38 0.000 1 80 24 LYS CB C 32.97 0.010 1 81 24 LYS N N 122.06 0.003 1 82 25 GLY H H 8.12 0.000 1 83 25 GLY CA C 45.69 0.000 1 84 25 GLY N N 109.45 0.003 1 85 26 SER H H 8.19 0.000 1 86 26 SER CA C 58.50 0.000 1 87 26 SER CB C 64.04 0.000 1 88 26 SER N N 115.93 0.001 1 89 27 ALA H H 8.42 0.000 1 90 27 ALA CA C 52.89 0.000 1 91 27 ALA CB C 18.96 0.000 1 92 27 ALA N N 126.14 0.007 1 93 28 GLN H H 8.14 0.000 1 94 28 GLN CA C 56.01 0.000 1 96 28 GLN N N 118.59 0.003 1 97 29 ALA H H 8.14 0.000 1 98 29 ALA CA C 52.89 0.000 1 99 29 ALA CB C 19.58 0.000 1 100 29 ALA N N 124.30 0.004 1 101 30 GLY H H 8.29 0.000 1 102 30 GLY CA C 45.34 0.000 1 103 30 GLY N N 108.37 0.000 1 104 31 HIS H H 7.91 0.000 1 105 31 HIS CA C 56.26 0.000 1 106 31 HIS CB C 31.17 0.000 1 108 32 ARG H H 8.66 0.000 1 109 32 ARG CA C 53.40 0.000 1 110 32 ARG CB C 31.30 0.000 1 111 32 ARG N N 122.21 0.003 1 112 33 PRO CA C 61.67 0.000 1 113 33 PRO CB C 32.45 0.000 1 114 34 ALA H H 9.12 0.000 1 115 34 ALA CA C 51.15 0.000 1 116 34 ALA CB C 23.12 0.000 1 117 34 ALA N N 122.77 0.005 1 118 35 VAL H H 9.14 0.000 1 119 35 VAL CA C 61.24 0.000 1 120 35 VAL CB C 33.57 0.000 1 121 35 VAL N N 120.38 0.003 1 122 36 VAL H H 9.18 0.000 1 123 36 VAL CA C 63.93 0.000 1 124 36 VAL CB C 32.11 0.000 1 125 36 VAL N N 128.51 0.003 1 126 37 LEU H H 9.42 0.000 1 127 37 LEU CA C 55.00 0.000 1 128 37 LEU CB C 45.70 0.000 1 130 38 SER H H 7.43 0.000 1 131 38 SER CA C 55.30 0.000 1 132 38 SER CB C 63.12 0.000 1 133 38 SER N N 109.70 0.000 1 134 39 PRO CA C 62.84 0.000 1 135 39 PRO CB C 33.35 0.000 1 136 40 PHE H H 8.65 0.000 1 137 40 PHE CA C 62.31 0.000 1 138 40 PHE CB C 40.31 0.000 1 139 40 PHE N N 121.68 0.003 1 140 41 MET H H 9.20 0.000 1 141 41 MET CA C 59.53 0.000 1 142 41 MET CB C 32.03 0.000 1 143 41 MET N N 117.18 0.006 1 144 42 TYR H H 7.07 0.000 1 145 42 TYR CA C 61.70 0.000 1 146 42 TYR CB C 39.02 0.000 1 147 42 TYR N N 120.48 0.002 1 148 43 ASN H H 8.45 0.000 1 149 43 ASN CA C 54.58 0.000 1 150 43 ASN CB C 36.87 0.000 1 151 43 ASN N N 123.64 0.005 1 152 44 ASN H H 9.16 0.000 1 153 44 ASN CA C 55.49 0.000 1 154 44 ASN CB C 39.81 0.000 1 155 44 ASN N N 117.03 0.003 1 156 45 LYS H H 7.65 0.000 1 157 45 LYS CA C 59.07 0.000 1 159 45 LYS N N 118.52 0.003 1 160 46 THR H H 7.86 0.000 1 161 46 THR CA C 62.90 0.000 1 162 46 THR CB C 71.56 0.000 1 163 46 THR N N 104.62 0.000 1 164 47 GLY H H 7.67 0.000 1 165 47 GLY CA C 46.07 0.000 1 166 47 GLY N N 110.36 0.000 1 167 48 MET H H 8.55 0.000 1 168 48 MET CA C 53.13 0.000 1 169 48 MET CB C 34.67 0.010 1 170 48 MET N N 120.10 0.000 1 171 49 CYS H H 8.85 0.000 1 172 49 CYS CA C 56.10 0.000 1 173 49 CYS CB C 30.51 0.000 1 174 49 CYS N N 108.60 0.000 1 175 50 LEU H H 8.58 0.000 1 176 50 LEU CA C 53.89 0.000 1 177 50 LEU CB C 44.68 0.000 1 178 50 LEU N N 122.65 0.007 1 179 51 CYS H H 9.29 0.000 1 180 51 CYS CA C 56.19 0.000 1 181 51 CYS CB C 33.77 0.000 1 183 52 VAL H H 8.40 0.000 1 184 52 VAL CA C 57.01 0.000 1 185 52 VAL CB C 31.88 0.000 1 186 52 VAL N N 111.26 0.003 1 187 53 PRO CA C 62.46 0.000 1 188 53 PRO CB C 33.01 0.000 1 189 54 CYS H H 7.51 0.000 1 190 54 CYS CA C 56.82 0.000 1 191 54 CYS CB C 30.98 0.000 1 192 54 CYS N N 114.20 0.009 1 193 55 THR H H 9.32 0.000 1 194 55 THR CA C 59.48 0.000 1 195 55 THR CB C 70.67 0.015 1 196 55 THR N N 117.02 0.007 1 197 56 THR H H 7.96 0.000 1 198 56 THR CA C 63.96 0.000 1 199 56 THR CB C 70.08 0.000 1 200 56 THR N N 114.56 0.000 1 201 57 GLN H H 7.95 0.000 1 202 57 GLN CA C 55.13 0.000 1 203 57 GLN CB C 30.93 0.000 1 204 57 GLN N N 120.31 0.000 1 205 58 SER H H 8.62 0.000 1 206 58 SER CA C 57.42 0.000 1 208 58 SER N N 118.76 0.002 1 209 59 LYS H H 10.36 0.000 1 210 59 LYS CA C 55.34 0.000 1 211 59 LYS CB C 34.02 0.000 1 212 59 LYS N N 128.08 0.003 1 213 60 GLY H H 8.96 0.000 1 214 60 GLY CA C 45.88 0.000 1 216 61 TYR H H 7.27 0.000 1 217 61 TYR CA C 55.14 0.000 1 218 61 TYR CB C 38.61 0.000 1 219 61 TYR N N 122.88 0.000 1 220 62 PRO CA C 65.18 0.000 1 221 62 PRO CB C 32.00 0.000 1 222 63 PHE H H 6.41 0.000 1 223 63 PHE CA C 58.32 0.000 1 224 63 PHE CB C 38.88 0.000 1 225 63 PHE N N 112.57 0.000 1 226 64 GLU H H 7.38 0.000 1 227 64 GLU CA C 56.14 0.000 1 228 64 GLU CB C 31.08 0.000 1 229 64 GLU N N 119.02 0.003 1 230 65 VAL H H 9.14 0.000 1 231 65 VAL CA C 62.40 0.000 1 232 65 VAL CB C 35.44 0.000 1 233 65 VAL N N 123.59 0.003 1 234 66 VAL H H 8.66 0.000 1 235 66 VAL CA C 64.33 0.000 1 236 66 VAL CB C 32.18 0.000 1 237 66 VAL N N 129.38 0.009 1 238 67 LEU H H 8.72 0.000 1 239 67 LEU CA C 52.81 0.000 1 241 67 LEU N N 128.02 0.015 1 242 68 SER H H 9.41 0.000 1 243 68 SER CA C 59.31 0.000 1 244 68 SER CB C 64.28 0.000 1 245 68 SER N N 121.25 0.003 1 246 69 GLY H H 8.94 0.000 1 247 69 GLY CA C 45.95 0.016 1 248 69 GLY N N 111.21 0.003 1 249 70 GLN H H 7.79 0.000 1 250 70 GLN CA C 53.73 0.000 1 251 70 GLN CB C 28.73 0.000 1 252 70 GLN N N 118.07 0.002 1 253 71 GLU H H 8.76 0.000 1 254 71 GLU CA C 58.31 0.000 1 255 71 GLU CB C 30.11 0.000 1 256 71 GLU N N 123.48 0.006 1 257 72 ARG H H 8.03 0.000 1 258 72 ARG CA C 55.45 0.000 1 260 72 ARG N N 116.99 0.003 1 261 73 ASP H H 8.39 0.000 1 262 73 ASP CA C 54.92 0.000 1 263 73 ASP CB C 40.88 0.000 1 264 73 ASP N N 119.66 0.000 1 265 74 GLY H H 8.08 0.000 1 266 74 GLY CA C 46.21 0.000 1 267 74 GLY N N 104.89 0.003 1 268 75 VAL H H 8.15 0.000 1 269 75 VAL CA C 60.99 0.000 1 270 75 VAL CB C 33.90 0.000 1 271 75 VAL N N 119.90 0.003 1 272 76 ALA H H 9.36 0.000 1 273 76 ALA CA C 50.69 0.000 1 274 76 ALA CB C 20.49 0.000 1 275 76 ALA N N 128.54 0.008 1 276 77 LEU H H 8.30 0.000 1 277 77 LEU CA C 52.73 0.000 1 278 77 LEU CB C 39.85 0.000 1 279 77 LEU N N 122.64 0.002 1 280 78 ALA H H 8.19 0.000 1 281 78 ALA CA C 55.55 0.000 1 282 78 ALA CB C 21.04 0.000 1 283 78 ALA N N 124.07 0.000 1 284 79 ASP H H 8.80 0.000 1 285 79 ASP CA C 53.57 0.000 1 286 79 ASP CB C 38.30 0.000 1 287 79 ASP N N 104.94 0.003 1 288 80 GLN H H 7.43 0.000 1 289 80 GLN CA C 55.09 0.000 1 290 80 GLN CB C 27.72 0.000 1 291 80 GLN N N 122.13 0.001 1 292 81 VAL H H 6.38 0.000 1 293 81 VAL CA C 61.80 0.000 1 294 81 VAL CB C 31.90 0.000 1 295 81 VAL N N 118.36 0.005 1 296 82 LYS H H 8.80 0.000 1 297 82 LYS CA C 55.02 0.000 1 298 82 LYS CB C 36.07 0.000 1 299 82 LYS N N 121.00 0.005 1 300 83 SER H H 8.06 0.000 1 301 83 SER CA C 56.96 0.000 1 302 83 SER CB C 63.18 0.000 1 303 83 SER N N 116.33 0.000 1 304 84 ILE H H 9.22 0.000 1 305 84 ILE CA C 58.84 0.000 1 306 84 ILE CB C 41.91 0.019 1 307 84 ILE N N 125.57 0.006 1 308 85 ALA H H 8.69 0.000 1 309 85 ALA CA C 50.71 0.000 1 310 85 ALA CB C 16.69 0.000 1 311 85 ALA N N 131.11 0.010 1 312 86 TRP H H 7.41 0.000 1 313 86 TRP CA C 59.43 0.000 1 314 86 TRP CB C 27.90 0.000 1 315 86 TRP N N 123.33 0.001 1 316 87 ARG H H 6.05 0.000 1 317 87 ARG CA C 59.97 0.000 1 318 87 ARG CB C 29.08 0.000 1 319 87 ARG N N 124.77 0.010 1 320 88 ALA H H 8.13 0.000 1 321 88 ALA CA C 54.46 0.000 1 323 88 ALA N N 123.18 0.000 1 324 89 ARG H H 7.67 0.000 1 325 89 ARG CA C 56.48 0.000 1 326 89 ARG CB C 31.30 0.000 1 327 89 ARG N N 113.28 0.005 1 328 90 GLY H H 7.76 0.000 1 329 90 GLY CA C 46.28 0.000 1 330 90 GLY N N 109.70 0.000 1 331 91 ALA H H 8.40 0.000 1 332 91 ALA CA C 52.53 0.000 1 333 91 ALA CB C 22.33 0.000 1 334 91 ALA N N 121.62 0.004 1 335 92 THR H H 8.44 0.000 1 336 92 THR CA C 60.54 0.000 1 337 92 THR CB C 72.00 0.000 1 338 92 THR N N 114.56 0.003 1 339 93 LYS H H 8.25 0.000 1 340 93 LYS CA C 57.76 0.000 1 342 93 LYS N N 126.49 0.000 1 343 94 LYS H H 9.33 0.000 1 344 94 LYS CA C 55.12 0.000 1 345 94 LYS CB C 33.26 0.000 1 346 94 LYS N N 128.41 0.003 1 347 95 GLY H H 7.73 0.000 1 348 95 GLY CA C 45.57 0.000 1 349 95 GLY N N 107.74 0.005 1 350 96 THR H H 8.52 0.000 1 351 96 THR CA C 61.02 0.011 1 352 96 THR CB C 72.57 0.000 1 353 96 THR N N 115.07 0.004 1 354 97 VAL H H 8.66 0.000 1 355 97 VAL CA C 59.97 0.000 1 356 97 VAL CB C 32.07 0.000 1 358 98 ALA H H 8.55 0.000 1 359 98 ALA CA C 50.76 0.000 1 360 98 ALA CB C 17.70 0.000 1 361 98 ALA N N 126.30 0.000 1 362 99 PRO CA C 66.06 0.000 1 363 99 PRO CB C 31.76 0.000 1 364 100 GLU H H 9.65 0.000 1 365 100 GLU CA C 59.94 0.000 1 366 100 GLU CB C 28.72 0.000 1 367 100 GLU N N 116.55 0.005 1 368 101 GLU H H 7.28 0.000 1 369 101 GLU CA C 58.81 0.000 1 370 101 GLU CB C 28.86 0.000 1 371 101 GLU N N 120.71 0.002 1 372 102 LEU H H 7.83 0.000 1 373 102 LEU CA C 57.97 0.000 1 374 102 LEU CB C 41.74 0.000 1 375 102 LEU N N 120.53 0.000 1 376 103 GLN H H 8.19 0.000 1 377 103 GLN CA C 58.69 0.000 1 378 103 GLN CB C 28.36 0.007 1 379 103 GLN N N 116.38 0.004 1 380 104 LEU H H 7.60 0.000 1 381 104 LEU CA C 57.94 0.000 1 382 104 LEU CB C 42.20 0.000 1 383 104 LEU N N 122.07 0.000 1 384 105 ILE H H 8.12 0.000 1 385 105 ILE CA C 66.33 0.000 1 386 105 ILE CB C 38.52 0.000 1 387 105 ILE N N 119.47 0.003 1 388 106 LYS H H 8.13 0.000 1 389 106 LYS CA C 61.10 0.000 1 390 106 LYS CB C 33.13 0.000 1 391 106 LYS N N 117.23 0.003 1 392 107 ALA H H 8.47 0.000 1 393 107 ALA CA C 55.28 0.000 1 394 107 ALA CB C 18.21 0.000 1 395 107 ALA N N 122.72 0.005 1 396 108 LYS H H 8.03 0.000 1 397 108 LYS CA C 59.51 0.000 1 398 108 LYS CB C 33.16 0.003 1 399 108 LYS N N 118.52 0.005 1 400 109 ILE H H 7.88 0.000 1 401 109 ILE CA C 66.01 0.000 1 402 109 ILE CB C 38.19 0.000 1 403 109 ILE N N 119.61 0.005 1 404 110 ASN H H 8.26 0.000 1 405 110 ASN CA C 56.67 0.000 1 406 110 ASN CB C 39.41 0.014 1 407 110 ASN N N 118.58 0.006 1 408 111 VAL H H 7.55 0.000 1 409 111 VAL CA C 65.74 0.000 1 410 111 VAL CB C 31.89 0.000 1 411 111 VAL N N 118.82 0.003 1 412 112 LEU H H 7.30 0.000 1 413 112 LEU CA C 56.95 0.000 1 415 112 LEU N N 119.86 0.000 1 416 113 ILE H H 7.82 0.000 1 420 114 GLY H H 7.81 0.000 1 stop_ save_