data_4237 #Corrected using PDB structure: 1EV0B # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 48 N HA 5.70 4.70 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.12 -0.38 -0.27 -0.11 -1.42 -0.16 # #bmr4237.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4237.str file): #HA CA CB CO N HN #N/A -0.32 -0.32 -0.11 -1.42 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.24 +/-0.22 +/-0.24 +/-0.63 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.784 0.951 0.990 0.771 0.667 0.575 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.169 0.911 0.840 0.873 2.272 0.316 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain 1H, 15N, and 13C Assignments for the Topological Specificity Domain of the MinE cell Division Protein ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 King Glenn F. . 2 Pan Borlan . . 3 Maciejewski Mark W. . 4 Rowland Susan L. . 5 Rothfield Lawrence I. . 6 Mullen Gregory P. . stop_ _BMRB_accession_number 4237 _BMRB_flat_file_name bmr4237.str _Entry_type new _Submission_date 1998-10-06 _Accession_date 1998-10-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The file contains near-complete backbone and side-chain 1H,15N, and 13C assignments for the MinE topological specificity domain ; loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 365 '13C chemical shifts' 254 '15N chemical shifts' 58 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Backbone and side-chain 1H, 15N, and 13C Assignments for the Topological Specificity Domain of the MinE cell Division Protein ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99281466 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 King Glenn F. . 2 Pan Borlan . . 3 Maciejewski Mark W. . 4 Rowland Susan L. . 5 Rothfield Lawrence I. . 6 Mullen Gregory P. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_name_full "Journal of Biomolecular NMR" _Journal_volume 13 _Journal_issue 4 _Page_first 395 _Page_last 396 _Year 1999 loop_ _Keyword MinE "cell division" "topological specificity" "1H,15N,13C assignments" stop_ save_ ################################## # Molecular system description # ################################## save_MinE(31-88) _Saveframe_category molecular_system _Mol_system_name "MinE topological specificity domain" _Abbreviation_common MinE(31-88) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "MinE subunit 1" $MinE "MinE subunit 2" $MinE stop_ _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state "fully reduced" loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 "MinE subunit 1" 1 "MinE subunit 2" stop_ loop_ _Biological_function ; MinE interacts with the MinC and MinD proteins to ensure correct placement of the division septum in Escherichia coli ; stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1EV0 "A Chain A, Solution Structure Of The Mine Topological Specificity Domain" . stop_ save_ ######################## # Monomeric polymers # ######################## save_MinE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MinE _Name_variant . _Abbreviation_common MinE ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; RSDAEPHYLPQLRKDILEVI CKYVQIDPEMVTVQLEQKDG DISILELNVTLPEAEELK ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 SER 3 ASP 4 ALA 5 GLU 6 PRO 7 HIS 8 TYR 9 LEU 10 PRO 11 GLN 12 LEU 13 ARG 14 LYS 15 ASP 16 ILE 17 LEU 18 GLU 19 VAL 20 ILE 21 CYS 22 LYS 23 TYR 24 VAL 25 GLN 26 ILE 27 ASP 28 PRO 29 GLU 30 MET 31 VAL 32 THR 33 VAL 34 GLN 35 LEU 36 GLU 37 GLN 38 LYS 39 ASP 40 GLY 41 ASP 42 ILE 43 SER 44 ILE 45 LEU 46 GLU 47 LEU 48 ASN 49 VAL 50 THR 51 LEU 52 PRO 53 GLU 54 ALA 55 GLU 56 GLU 57 LEU 58 LYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1EV0 "A Chain A, Solution Structure Of The MineTopological Specificity Domain" 100.00 58 100 100 5e-26 DBJ BAA36008.1 "Cell division topological specificityfactor. [Escherichia coli K12]" 65.91 88 100 100 5e-26 DBJ BAA36021.1 "Cell division topological specificityfactor. [Escherichia coli K12]" 65.91 88 100 100 5e-26 DBJ BAB35091.1 "cell division topological specificityfactor MinE [Escherichia coli O157:H7]" 65.91 88 100 100 5e-26 EMBL CAD05499.1 "cell division topological specificityfactor [Salmonella enterica subsp. enterica serovarTyphi]" 65.91 88 98 98 2e-25 GenBank AAB59063.1 "MinE protein" 65.91 88 100 100 5e-26 GenBank AAC74258.1 "cell division topological specificityfactor, reverses MinC inhibition of ftsZ ring formation[Escherichia coli K12]" 65.91 88 100 100 5e-26 GenBank AAG56025.1 "cell division topological specificityfactor, reverses MinC inhibition of ftsZ ring formation[Escherichia coli O157:H7 EDL933]" 65.91 88 100 100 5e-26 GenBank AAN42777.1 "cell division topological specificityfactor, reverses MinC inhibition of ftsZ ring formation[Shigella flexneri 2a str. 301]" 65.91 88 100 100 5e-26 GenBank AAN80086.1 "Cell division topological specificityfactor [Escherichia coli CFT073]" 65.91 88 100 100 5e-26 PIR CEECTF "cell division topological specificity factor- Escherichia coli (strain K-12)" 65.91 88 100 100 5e-26 PIR D90837 "cell division topological specificityfactor - Escherichia coli (strain O157:H7, substrainRIMD 0509952)" 65.91 88 100 100 5e-26 PIR E85695 "cell division topological specificityfactor - Escherichia coli (strain O157:H7, substrainEDL933)" 65.91 88 100 100 5e-26 PIR AI0724 "cell division topological specificityfactor [imported] - Salmonella enterica subsp. entericaserovar Typhi (strain CT18)" 65.91 88 98 98 2e-25 REF NP_287413.1 "cell division topologicalspecificity factor, reverses MinC inhibition of ftsZring formation [Escherichia coli O157:H7 EDL933]" 65.91 88 100 100 5e-26 REF NP_309695.1 "MinE; cell division topologicalspecificity factor [Escherichia coli O157:H7]" 65.91 88 100 100 5e-26 REF NP_415692.1 "cell division topologicalspecificity factor, reverses MinC inhibition of ftsZring formation [Escherichia coli K12]" 65.91 88 100 100 5e-26 REF NP_707070.1 "cell division topologicalspecificity factor, reverses MinC inhibition of ftsZring formation [Shigella flexneri 2a str. 301]" 65.91 88 100 100 5e-26 REF NP_753526.1 "Cell division topologicalspecificity factor [Escherichia coli CFT073]" 65.91 88 100 100 5e-26 SWISS-PROT P18198 "MINE_ECOLI Cell division topologicalspecificity factor" 65.91 88 100 100 5e-26 SWISS-PROT Q8XGH2 "MINE_SALTY Cell division topologicalspecificity factor" 65.91 88 98 98 2e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $MinE "Escherichia coli" 562 Eubacteria . Escherichia coli minE 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 _Details $MinE 'recombinant technology' . . . . . ; Protein was expressed as a His-tag fusion and purified using nickel affinity chromatography. The His-tag was then removed by thrombin cleavage. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MinE . mM 2.9 3.5 [U-15N] stop_ save_ save_Sample2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MinE . mM 2.9 3.5 "[U-15N; U-13C]" stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 95 loop_ _Task "data processing" stop_ save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "spectral analysis" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 3D HNCO 3D HNCACB 3D CBCA(CO)NH 3D HCCH-TOCSY 3D TOCSY-HSQC 3D HCCH-TOCSY 3D HC(CO)NH-TOCSY 3D C(CO)NH-TOCSY 3D 13C NOESY-HSQC 3D 15N NOESY-HSQC ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details ; Samples contained 15 mM DTT and 1 mM EDTA to prevent oxidation of the single cysteine residue in each MinE(31-88) monomer ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.7 0.1 n/a temperature 298 1 K ionic_strength 0.075 0.005 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Shift_Set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $Sample1 $Sample2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "MinE 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 1 ARG H H 8.52 0.02 1 2 1 ARG HA H 4.44 0.02 1 3 1 ARG HB2 H 1.96 0.02 2 4 1 ARG HB3 H 1.86 0.02 2 5 1 ARG HG2 H 1.72 0.02 1 6 1 ARG HG3 H 1.72 0.02 1 7 1 ARG HD2 H 3.28 0.02 1 8 1 ARG HD3 H 3.28 0.02 1 9 1 ARG HE H 7.45 0.02 1 10 1 ARG C C 176.59 0.1 1 11 1 ARG CA C 56.38 0.1 1 12 1 ARG CB C 31.28 0.1 1 13 1 ARG CG C 27.28 0.1 1 14 1 ARG CD C 43.58 0.1 1 15 1 ARG N N 122.48 0.1 1 16 2 SER H H 8.54 0.02 1 17 2 SER HA H 4.51 0.02 1 18 2 SER HB2 H 3.97 0.02 1 19 2 SER HB3 H 3.97 0.02 1 20 2 SER C C 174.49 0.1 1 21 2 SER CA C 58.78 0.1 1 22 2 SER CB C 64.18 0.1 1 23 2 SER N N 116.08 0.1 1 24 3 ASP H H 8.39 0.02 1 25 3 ASP HA H 4.67 0.02 1 26 3 ASP HB2 H 2.76 0.02 1 27 3 ASP HB3 H 2.76 0.02 1 28 3 ASP C C 175.69 0.1 1 29 3 ASP CA C 54.48 0.1 1 30 3 ASP CB C 40.98 0.1 1 31 3 ASP N N 120.78 0.1 1 32 4 ALA H H 8.00 0.02 1 33 4 ALA HA H 4.36 0.02 1 34 4 ALA HB H 1.37 0.02 1 35 4 ALA C C 177.19 0.1 1 36 4 ALA CA C 52.08 0.1 1 37 4 ALA CB C 19.68 0.1 1 38 4 ALA N N 121.78 0.1 1 39 5 GLU H H 8.11 0.02 1 40 5 GLU HA H 4.46 0.02 1 41 5 GLU HB2 H 1.92 0.02 1 42 5 GLU HB3 H 1.92 0.02 1 43 5 GLU HG2 H 2.30 0.02 2 44 5 GLU HG3 H 2.21 0.02 2 45 5 GLU CA C 53.98 0.1 1 46 5 GLU CB C 29.78 0.1 1 47 5 GLU N N 118.88 0.1 1 48 6 PRO HA H 4.41 0.02 1 49 6 PRO HB2 H 2.11 0.02 1 50 6 PRO HB3 H 2.11 0.02 1 51 6 PRO HG2 H 1.72 0.02 2 52 6 PRO HG3 H 0.97 0.02 2 53 6 PRO HD2 H 3.90 0.02 2 54 6 PRO HD3 H 3.37 0.02 2 55 6 PRO C C 178.89 0.1 1 56 6 PRO CA C 62.88 0.1 1 57 6 PRO CB C 32.18 0.1 1 58 6 PRO CG C 27.68 0.1 1 59 6 PRO CD C 50.38 0.1 1 60 7 HIS H H 9.54 0.02 1 61 7 HIS HA H 4.43 0.02 1 62 7 HIS HB2 H 3.42 0.02 1 63 7 HIS HB3 H 3.42 0.02 1 64 7 HIS HD2 H 7.29 0.02 1 65 7 HIS HE1 H 7.57 0.02 1 66 7 HIS C C 175.09 0.1 1 67 7 HIS CA C 58.28 0.1 1 68 7 HIS CB C 28.98 0.1 1 69 7 HIS N N 119.78 0.1 1 70 8 TYR H H 6.44 0.02 1 71 8 TYR HA H 4.72 0.02 1 72 8 TYR HB2 H 3.41 0.02 2 73 8 TYR HB3 H 2.86 0.02 2 74 8 TYR HD1 H 6.75 0.02 1 75 8 TYR HD2 H 6.75 0.02 1 76 8 TYR HE1 H 6.75 0.02 1 77 8 TYR HE2 H 6.75 0.02 1 78 8 TYR C C 175.99 0.1 1 79 8 TYR CA C 56.08 0.1 1 80 8 TYR CB C 38.38 0.1 1 81 8 TYR N N 109.88 0.1 1 82 9 LEU H H 7.19 0.02 1 83 9 LEU HA H 3.93 0.02 1 84 9 LEU HB2 H 1.73 0.02 2 85 9 LEU HB3 H 1.34 0.02 2 86 9 LEU HG H 1.52 0.02 1 87 9 LEU HD1 H 0.84 0.02 2 88 9 LEU HD2 H 0.80 0.02 2 89 9 LEU CA C 59.78 0.1 1 90 9 LEU CB C 39.28 0.1 1 91 9 LEU CG C 27.48 0.1 1 92 9 LEU CD1 C 25.68 0.1 1 93 9 LEU CD2 C 25.68 0.1 1 94 10 PRO HA H 4.24 0.02 1 95 10 PRO HB2 H 2.39 0.02 2 96 10 PRO HB3 H 2.22 0.02 2 97 10 PRO HG2 H 1.95 0.02 1 98 10 PRO HG3 H 1.95 0.02 1 99 10 PRO HD2 H 3.69 0.02 1 100 10 PRO HD3 H 3.69 0.02 1 101 10 PRO C C 179.69 0.1 1 102 10 PRO CA C 66.78 0.1 1 103 10 PRO CB C 31.08 0.1 1 104 10 PRO CG C 28.78 0.1 1 105 10 PRO CD C 50.08 0.1 1 106 11 GLN H H 7.55 0.02 1 107 11 GLN HA H 4.06 0.02 1 108 11 GLN HB2 H 2.32 0.02 2 109 11 GLN HB3 H 2.20 0.02 2 110 11 GLN HG2 H 2.59 0.02 1 111 11 GLN HG3 H 2.59 0.02 1 112 11 GLN HE21 H 6.98 0.02 2 113 11 GLN HE22 H 7.77 0.02 2 114 11 GLN C C 177.19 0.1 1 115 11 GLN CA C 58.78 0.1 1 116 11 GLN CB C 28.38 0.1 1 117 11 GLN CG C 34.88 0.1 1 118 11 GLN CD C 180.68 0.1 1 119 11 GLN N N 116.68 0.1 1 120 11 GLN NE2 N 113.70 0.1 1 121 12 LEU H H 8.14 0.02 1 122 12 LEU HA H 3.87 0.02 1 123 12 LEU HB2 H 1.86 0.02 2 124 12 LEU HB3 H 1.49 0.02 2 125 12 LEU HG H 1.75 0.02 1 126 12 LEU HD1 H 1.01 0.02 2 127 12 LEU HD2 H 0.91 0.02 2 128 12 LEU C C 178.19 0.1 1 129 12 LEU CA C 58.58 0.1 1 130 12 LEU CB C 41.58 0.1 1 131 12 LEU CG C 27.38 0.1 1 132 12 LEU CD1 C 26.58 0.1 2 133 12 LEU CD2 C 25.18 0.1 2 134 12 LEU N N 119.98 0.1 1 135 13 ARG H H 8.69 0.02 1 136 13 ARG HA H 3.68 0.02 1 137 13 ARG HB2 H 1.98 0.02 2 138 13 ARG HB3 H 1.82 0.02 2 139 13 ARG HG2 H 1.58 0.02 1 140 13 ARG HG3 H 1.58 0.02 1 141 13 ARG HD2 H 3.24 0.02 1 142 13 ARG HD3 H 3.24 0.02 1 143 13 ARG HE H 7.14 0.02 1 144 13 ARG C C 177.49 0.1 1 145 13 ARG CA C 60.98 0.1 1 146 13 ARG CB C 30.38 0.1 1 147 13 ARG CG C 28.48 0.1 1 148 13 ARG CD C 44.08 0.1 1 149 13 ARG N N 116.08 0.1 1 150 14 LYS H H 7.31 0.02 1 151 14 LYS HA H 4.02 0.02 1 152 14 LYS HB2 H 2.08 0.02 2 153 14 LYS HB3 H 1.81 0.02 2 154 14 LYS HG2 H 1.55 0.02 1 155 14 LYS HG3 H 1.55 0.02 1 156 14 LYS HD2 H 1.67 0.02 1 157 14 LYS HD3 H 1.67 0.02 1 158 14 LYS HE2 H 3.09 0.02 1 159 14 LYS HE3 H 3.09 0.02 1 160 14 LYS C C 178.89 0.1 1 161 14 LYS CA C 60.08 0.1 1 162 14 LYS CB C 32.48 0.1 1 163 14 LYS CG C 25.08 0.1 1 164 14 LYS CD C 29.68 0.1 1 165 14 LYS CE C 42.28 0.1 1 166 14 LYS N N 117.28 0.1 1 167 15 ASP H H 8.50 0.02 1 168 15 ASP HA H 4.51 0.02 1 169 15 ASP HB2 H 3.08 0.02 2 170 15 ASP HB3 H 2.86 0.02 2 171 15 ASP C C 179.89 0.1 1 172 15 ASP CA C 57.48 0.1 1 173 15 ASP CB C 41.68 0.1 1 174 15 ASP N N 119.58 0.1 1 175 16 ILE H H 8.72 0.02 1 176 16 ILE HA H 3.80 0.02 1 177 16 ILE HB H 2.09 0.02 1 178 16 ILE HG12 H 1.89 0.02 2 179 16 ILE HG13 H 1.23 0.02 2 180 16 ILE HG2 H 0.89 0.02 1 181 16 ILE HD1 H 0.81 0.02 1 182 16 ILE C C 177.49 0.1 1 183 16 ILE CA C 64.98 0.1 1 184 16 ILE CB C 37.18 0.1 1 185 16 ILE CG1 C 29.68 0.1 1 186 16 ILE CG2 C 17.98 0.1 1 187 16 ILE CD1 C 13.28 0.1 1 188 16 ILE N N 119.08 0.1 1 189 17 LEU H H 8.16 0.02 1 190 17 LEU HA H 4.04 0.02 1 191 17 LEU HB2 H 2.00 0.02 2 192 17 LEU HB3 H 1.80 0.02 2 193 17 LEU HG H 1.88 0.02 1 194 17 LEU HD1 H 0.97 0.02 1 195 17 LEU HD2 H 0.97 0.02 1 196 17 LEU C C 178.69 0.1 1 197 17 LEU CA C 58.78 0.1 1 198 17 LEU CB C 41.28 0.1 1 199 17 LEU CG C 27.58 0.1 1 200 17 LEU CD1 C 25.18 0.1 2 201 17 LEU CD2 C 24.58 0.1 2 202 17 LEU N N 119.58 0.1 1 203 18 GLU H H 7.96 0.02 1 204 18 GLU HA H 4.04 0.02 1 205 18 GLU HB2 H 2.32 0.02 1 206 18 GLU HB3 H 2.32 0.02 1 207 18 GLU HG2 H 2.56 0.02 1 208 18 GLU HG3 H 2.56 0.02 1 209 18 GLU C C 179.29 0.1 1 210 18 GLU CA C 59.88 0.1 1 211 18 GLU CB C 29.68 0.1 1 212 18 GLU CG C 36.68 0.1 1 213 18 GLU N N 116.48 0.1 1 214 19 VAL H H 7.63 0.02 1 215 19 VAL HA H 3.92 0.02 1 216 19 VAL HB H 2.45 0.02 1 217 19 VAL HG1 H 1.23 0.02 1 218 19 VAL HG2 H 1.23 0.02 1 219 19 VAL C C 178.29 0.1 1 220 19 VAL CA C 66.28 0.1 1 221 19 VAL CB C 31.68 0.1 1 222 19 VAL CG1 C 23.48 0.1 2 223 19 VAL CG2 C 23.38 0.1 2 224 19 VAL N N 116.28 0.1 1 225 20 ILE H H 8.39 0.02 1 226 20 ILE HA H 3.73 0.02 1 227 20 ILE HB H 2.06 0.02 1 228 20 ILE HG12 H 2.03 0.02 2 229 20 ILE HG13 H 1.16 0.02 2 230 20 ILE HG2 H 0.98 0.02 1 231 20 ILE HD1 H 0.90 0.02 1 232 20 ILE C C 178.49 0.1 1 233 20 ILE CA C 66.28 0.1 1 234 20 ILE CB C 38.18 0.1 1 235 20 ILE CG1 C 29.78 0.1 1 236 20 ILE CG2 C 18.28 0.1 1 237 20 ILE CD1 C 15.28 0.1 1 238 20 ILE N N 118.08 0.1 1 239 21 CYS H H 8.03 0.02 1 240 21 CYS HA H 4.90 0.02 1 241 21 CYS HB2 H 3.11 0.02 1 242 21 CYS HB3 H 3.11 0.02 1 243 21 CYS C C 175.49 0.1 1 244 21 CYS CA C 62.08 0.1 1 245 21 CYS CB C 27.38 0.1 1 246 21 CYS N N 112.98 0.1 1 247 22 LYS H H 7.46 0.02 1 248 22 LYS HA H 3.97 0.02 1 249 22 LYS HB2 H 1.66 0.02 1 250 22 LYS HB3 H 1.66 0.02 1 251 22 LYS HG2 H 1.13 0.02 1 252 22 LYS HG3 H 1.13 0.02 1 253 22 LYS HD2 H 1.48 0.02 1 254 22 LYS HD3 H 1.48 0.02 1 255 22 LYS HE2 H 2.88 0.02 1 256 22 LYS HE3 H 2.88 0.02 1 257 22 LYS C C 177.19 0.1 1 258 22 LYS CA C 58.78 0.1 1 259 22 LYS CB C 31.98 0.1 1 260 22 LYS CG C 24.98 0.1 1 261 22 LYS CD C 29.48 0.1 1 262 22 LYS CE C 42.18 0.1 1 263 22 LYS N N 118.08 0.1 1 264 23 TYR H H 7.89 0.02 1 265 23 TYR HA H 4.23 0.02 1 266 23 TYR HB2 H 2.59 0.02 2 267 23 TYR HB3 H 2.37 0.02 2 268 23 TYR HD1 H 7.25 0.02 1 269 23 TYR HD2 H 7.25 0.02 1 270 23 TYR HE1 H 6.94 0.02 1 271 23 TYR HE2 H 6.94 0.02 1 272 23 TYR C C 175.39 0.1 1 273 23 TYR CA C 59.78 0.1 1 274 23 TYR CB C 40.68 0.1 1 275 23 TYR N N 114.78 0.1 1 276 24 VAL H H 8.12 0.02 1 277 24 VAL HA H 4.29 0.02 1 278 24 VAL HB H 1.90 0.02 1 279 24 VAL HG1 H 0.84 0.02 1 280 24 VAL HG2 H 0.84 0.02 1 281 24 VAL C C 172.99 0.1 1 282 24 VAL CA C 60.28 0.1 1 283 24 VAL CB C 34.48 0.1 1 284 24 VAL CG1 C 20.78 0.1 1 285 24 VAL CG2 C 20.78 0.1 1 286 24 VAL N N 115.18 0.1 1 287 25 GLN H H 8.23 0.02 1 288 25 GLN HA H 4.43 0.02 1 289 25 GLN HB2 H 2.09 0.02 1 290 25 GLN HB3 H 2.09 0.02 1 291 25 GLN HG2 H 2.39 0.02 1 292 25 GLN HG3 H 2.39 0.02 1 293 25 GLN HE21 H 6.84 0.02 2 294 25 GLN HE22 H 7.54 0.02 2 295 25 GLN C C 175.19 0.1 1 296 25 GLN CA C 56.08 0.1 1 297 25 GLN CB C 27.88 0.1 1 298 25 GLN CG C 34.08 0.1 1 299 25 GLN CD C 180.38 0.1 1 300 25 GLN N N 122.18 0.1 1 301 25 GLN NE2 N 113.00 0.1 1 302 26 ILE H H 7.50 0.02 1 303 26 ILE HA H 4.65 0.02 1 304 26 ILE HB H 1.92 0.02 1 305 26 ILE HG12 H 1.36 0.02 2 306 26 ILE HG13 H 1.15 0.02 2 307 26 ILE HG2 H 0.94 0.02 1 308 26 ILE HD1 H 0.84 0.02 1 309 26 ILE C C 174.19 0.1 1 310 26 ILE CA C 59.18 0.1 1 311 26 ILE CB C 42.08 0.1 1 312 26 ILE CG1 C 26.68 0.1 1 313 26 ILE CG2 C 19.18 0.1 1 314 26 ILE CD1 C 15.38 0.1 1 315 26 ILE N N 118.48 0.1 1 316 27 ASP H H 8.20 0.02 1 317 27 ASP HA H 5.05 0.02 1 318 27 ASP HB2 H 2.92 0.02 2 319 27 ASP HB3 H 2.59 0.02 2 320 27 ASP CA C 51.68 0.1 1 321 27 ASP N N 122.38 0.1 1 322 28 PRO HA H 4.21 0.02 1 323 28 PRO HB2 H 2.40 0.02 1 324 28 PRO HB3 H 2.40 0.02 1 325 28 PRO HG2 H 2.22 0.02 2 326 28 PRO HG3 H 2.11 0.02 2 327 28 PRO HD2 H 4.04 0.02 1 328 28 PRO HD3 H 4.04 0.02 1 329 28 PRO C C 178.09 0.1 1 330 28 PRO CA C 65.38 0.1 1 331 28 PRO CB C 32.38 0.1 1 332 28 PRO CG C 27.68 0.1 1 333 28 PRO CD C 51.18 0.1 1 334 29 GLU H H 8.68 0.02 1 335 29 GLU HA H 4.29 0.02 1 336 29 GLU HB2 H 2.19 0.02 2 337 29 GLU HB3 H 2.08 0.02 2 338 29 GLU HG2 H 2.42 0.02 1 339 29 GLU HG3 H 2.42 0.02 1 340 29 GLU C C 177.69 0.1 1 341 29 GLU CA C 58.18 0.1 1 342 29 GLU CB C 28.98 0.1 1 343 29 GLU CG C 36.78 0.1 1 344 30 MET H H 8.17 0.02 1 345 30 MET HA H 4.61 0.02 1 346 30 MET HB2 H 2.60 0.02 2 347 30 MET HB3 H 2.40 0.02 2 348 30 MET HG2 H 2.87 0.02 2 349 30 MET HG3 H 2.72 0.02 2 350 30 MET C C 174.99 0.1 1 351 30 MET CA C 55.48 0.1 1 352 30 MET CB C 32.48 0.1 1 353 30 MET CG C 33.48 0.1 1 354 30 MET N N 113.98 0.1 1 355 31 VAL H H 7.39 0.02 1 356 31 VAL HA H 4.82 0.02 1 357 31 VAL HB H 2.18 0.02 1 358 31 VAL HG1 H 1.02 0.02 2 359 31 VAL HG2 H 0.91 0.02 2 360 31 VAL C C 175.49 0.1 1 361 31 VAL CA C 61.48 0.1 1 362 31 VAL CB C 33.68 0.1 1 363 31 VAL CG1 C 22.78 0.1 2 364 31 VAL CG2 C 21.38 0.1 2 365 31 VAL N N 118.88 0.1 1 366 32 THR H H 8.98 0.02 1 367 32 THR HA H 4.78 0.02 1 368 32 THR HB H 4.21 0.02 1 369 32 THR HG2 H 1.25 0.02 1 370 32 THR C C 173.19 0.1 1 371 32 THR CA C 61.08 0.1 1 372 32 THR CB C 71.08 0.1 1 373 32 THR CG2 C 27.68 0.1 1 374 32 THR N N 120.18 0.1 1 375 33 VAL H H 8.69 0.02 1 376 33 VAL HA H 5.08 0.02 1 377 33 VAL HB H 1.98 0.02 1 378 33 VAL HG1 H 0.87 0.02 1 379 33 VAL HG2 H 0.87 0.02 1 380 33 VAL C C 174.59 0.1 1 381 33 VAL CA C 60.98 0.1 1 382 33 VAL CB C 34.48 0.1 1 383 33 VAL CG1 C 21.68 0.1 1 384 33 VAL CG2 C 21.68 0.1 1 385 33 VAL N N 122.58 0.1 1 386 34 GLN H H 9.05 0.02 1 387 34 GLN HA H 4.80 0.02 1 388 34 GLN HB2 H 2.16 0.02 2 389 34 GLN HB3 H 2.03 0.02 2 390 34 GLN HG2 H 2.31 0.02 1 391 34 GLN HG3 H 2.31 0.02 1 392 34 GLN HE21 H 6.74 0.02 2 393 34 GLN HE22 H 7.45 0.02 2 394 34 GLN C C 172.79 0.1 1 395 34 GLN CA C 54.58 0.1 1 396 34 GLN CB C 32.88 0.1 1 397 34 GLN CG C 33.28 0.1 1 398 34 GLN CD C 179.98 0.1 1 399 34 GLN N N 123.68 0.1 1 400 34 GLN NE2 N 111.40 0.1 1 401 35 LEU H H 8.74 0.02 1 402 35 LEU HA H 5.37 0.02 1 403 35 LEU HB2 H 1.80 0.02 2 404 35 LEU HB3 H 1.39 0.02 2 405 35 LEU HG H 1.53 0.02 1 406 35 LEU HD1 H 0.93 0.02 1 407 35 LEU HD2 H 0.93 0.02 1 408 35 LEU C C 175.99 0.1 1 409 35 LEU CA C 53.88 0.1 1 410 35 LEU CB C 44.18 0.1 1 411 35 LEU CG C 27.88 0.1 1 412 35 LEU CD1 C 25.68 0.1 2 413 35 LEU CD2 C 24.98 0.1 2 414 35 LEU N N 123.48 0.1 1 415 36 GLU H H 9.15 0.02 1 416 36 GLU HA H 4.74 0.02 1 417 36 GLU HB2 H 2.04 0.02 2 418 36 GLU HB3 H 1.91 0.02 2 419 36 GLU HG2 H 2.29 0.02 2 420 36 GLU HG3 H 2.16 0.02 2 421 36 GLU C C 174.89 0.1 1 422 36 GLU CA C 54.98 0.1 1 423 36 GLU CB C 32.58 0.1 1 424 36 GLU CG C 35.68 0.1 1 425 36 GLU N N 124.88 0.1 1 426 37 GLN H H 8.75 0.02 1 427 37 GLN HA H 4.98 0.02 1 428 37 GLN HB2 H 2.02 0.02 1 429 37 GLN HB3 H 2.02 0.02 1 430 37 GLN HG2 H 2.34 0.02 1 431 37 GLN HG3 H 2.34 0.02 1 432 37 GLN HE21 H 6.79 0.02 2 433 37 GLN HE22 H 7.51 0.02 2 434 37 GLN C C 175.69 0.1 1 435 37 GLN CA C 55.58 0.1 1 436 37 GLN CB C 30.28 0.1 1 437 37 GLN CG C 34.18 0.1 1 438 37 GLN CD C 180.18 0.1 1 439 37 GLN N N 122.78 0.1 1 440 37 GLN NE2 N 117.70 0.1 1 441 38 LYS H H 8.79 0.02 1 442 38 LYS HA H 4.66 0.02 1 443 38 LYS HB2 H 1.96 0.02 1 444 38 LYS HB3 H 1.96 0.02 1 445 38 LYS HG2 H 1.44 0.02 1 446 38 LYS HG3 H 1.44 0.02 1 447 38 LYS HD2 H 1.71 0.02 1 448 38 LYS HD3 H 1.71 0.02 1 449 38 LYS HE2 H 2.97 0.02 1 450 38 LYS HE3 H 2.97 0.02 1 451 38 LYS C C 175.69 0.1 1 452 38 LYS CA C 54.98 0.1 1 453 38 LYS CB C 34.48 0.1 1 454 38 LYS CG C 24.88 0.1 1 455 38 LYS CD C 28.88 0.1 1 456 38 LYS CE C 42.18 0.1 1 457 38 LYS N N 123.28 0.1 1 458 39 ASP H H 8.34 0.02 1 459 39 ASP HA H 4.53 0.02 1 460 39 ASP HB2 H 2.73 0.02 1 461 39 ASP HB3 H 2.73 0.02 1 462 39 ASP C C 176.19 0.1 1 463 39 ASP CA C 55.48 0.1 1 464 39 ASP CB C 41.08 0.1 1 465 39 ASP N N 118.68 0.1 1 466 40 GLY H H 8.55 0.02 1 467 40 GLY HA2 H 4.11 0.02 2 468 40 GLY HA3 H 3.77 0.02 2 469 40 GLY C C 174.49 0.1 1 470 40 GLY CA C 46.08 0.1 1 471 40 GLY N N 107.58 0.1 1 472 41 ASP H H 8.43 0.02 1 473 41 ASP HA H 4.63 0.02 1 474 41 ASP HB2 H 2.92 0.02 2 475 41 ASP HB3 H 2.85 0.02 2 476 41 ASP C C 174.99 0.1 1 477 41 ASP CA C 54.98 0.1 1 478 41 ASP CB C 40.38 0.1 1 479 41 ASP N N 116.68 0.1 1 480 42 ILE H H 7.44 0.02 1 481 42 ILE HA H 4.50 0.02 1 482 42 ILE HB H 1.81 0.02 1 483 42 ILE HG12 H 1.53 0.02 2 484 42 ILE HG13 H 1.22 0.02 2 485 42 ILE HG2 H 0.93 0.02 1 486 42 ILE HD1 H 0.93 0.02 1 487 42 ILE C C 175.39 0.1 1 488 42 ILE CA C 60.48 0.1 1 489 42 ILE CB C 40.18 0.1 1 490 42 ILE CG1 C 27.18 0.1 1 491 42 ILE CG2 C 18.28 0.1 1 492 42 ILE CD1 C 12.98 0.1 1 493 42 ILE N N 117.08 0.1 1 494 43 SER H H 8.76 0.02 1 495 43 SER HA H 5.25 0.02 1 496 43 SER HB2 H 3.78 0.02 1 497 43 SER HB3 H 3.78 0.02 1 498 43 SER C C 172.09 0.1 1 499 43 SER CA C 57.98 0.1 1 500 43 SER CB C 65.78 0.1 1 501 43 SER N N 120.58 0.1 1 502 44 ILE H H 8.97 0.02 1 503 44 ILE HA H 4.94 0.02 1 504 44 ILE HB H 1.86 0.02 1 505 44 ILE HG12 H 1.48 0.02 2 506 44 ILE HG13 H 1.20 0.02 2 507 44 ILE HG2 H 0.85 0.02 4 508 44 ILE HD1 H 0.84 0.02 4 509 44 ILE C C 175.29 0.1 1 510 44 ILE CA C 59.58 0.1 1 511 44 ILE CB C 40.98 0.1 1 512 44 ILE CG1 C 27.68 0.1 1 513 44 ILE CG2 C 18.08 0.1 1 514 44 ILE CD1 C 13.68 0.1 1 515 44 ILE N N 121.18 0.1 1 516 45 LEU H H 9.23 0.02 1 517 45 LEU HA H 4.93 0.02 1 518 45 LEU HB2 H 1.96 0.02 2 519 45 LEU HB3 H 1.42 0.02 2 520 45 LEU HG H 1.53 0.02 1 521 45 LEU HD1 H 0.86 0.02 1 522 45 LEU HD2 H 0.86 0.02 1 523 45 LEU C C 174.39 0.1 1 524 45 LEU CA C 54.48 0.1 1 525 45 LEU CB C 44.08 0.1 1 526 45 LEU CG C 27.58 0.1 1 527 45 LEU CD1 C 25.68 0.1 2 528 45 LEU CD2 C 24.68 0.1 2 529 45 LEU N N 127.88 0.1 1 530 46 GLU H H 9.21 0.02 1 531 46 GLU HA H 5.28 0.02 1 532 46 GLU HB2 H 2.01 0.02 1 533 46 GLU HB3 H 2.01 0.02 1 534 46 GLU HG2 H 2.35 0.02 1 535 46 GLU HG3 H 2.35 0.02 1 536 46 GLU C C 174.79 0.1 1 537 46 GLU CA C 54.48 0.1 1 538 46 GLU CB C 30.98 0.1 1 539 46 GLU CG C 34.08 0.1 1 540 46 GLU N N 125.48 0.1 1 541 47 LEU H H 9.13 0.02 1 542 47 LEU HA H 5.52 0.02 1 543 47 LEU HB2 H 1.77 0.02 2 544 47 LEU HB3 H 1.57 0.02 2 545 47 LEU HG H 1.75 0.02 1 546 47 LEU HD1 H 0.89 0.02 1 547 47 LEU HD2 H 0.89 0.02 1 548 47 LEU C C 174.79 0.1 1 549 47 LEU CA C 54.08 0.1 1 550 47 LEU CB C 45.18 0.1 1 551 47 LEU CG C 28.38 0.1 1 552 47 LEU CD1 C 26.78 0.1 2 553 47 LEU CD2 C 26.08 0.1 2 554 47 LEU N N 125.68 0.1 1 555 48 ASN H H 8.96 0.02 1 556 48 ASN HA H 5.82 0.02 1 557 48 ASN HB2 H 2.77 0.02 2 558 48 ASN HB3 H 2.60 0.02 2 559 48 ASN HD21 H 6.76 0.02 2 560 48 ASN HD22 H 7.24 0.02 2 561 48 ASN C C 173.99 0.1 1 562 48 ASN CA C 52.38 0.1 1 563 48 ASN CB C 41.98 0.1 1 564 48 ASN CG C 175.88 0.1 1 565 48 ASN N N 121.98 0.1 1 566 48 ASN ND2 N 111.50 0.1 1 567 49 VAL H H 9.25 0.02 1 568 49 VAL HA H 4.83 0.02 1 569 49 VAL HB H 2.25 0.02 1 570 49 VAL HG1 H 0.96 0.02 1 571 49 VAL HG2 H 0.96 0.02 1 572 49 VAL C C 174.29 0.1 1 573 49 VAL CA C 60.68 0.1 1 574 49 VAL CB C 34.88 0.1 1 575 49 VAL CG1 C 21.28 0.1 1 576 49 VAL CG2 C 21.28 0.1 1 577 49 VAL N N 121.78 0.1 1 578 50 THR H H 8.44 0.02 1 579 50 THR HA H 4.57 0.02 1 580 50 THR HB H 4.24 0.02 1 581 50 THR HG2 H 1.27 0.02 1 582 50 THR C C 173.29 0.1 1 583 50 THR CA C 63.68 0.1 1 584 50 THR CB C 69.08 0.1 1 585 50 THR CG2 C 22.08 0.1 1 586 50 THR N N 124.28 0.1 1 587 51 LEU H H 8.77 0.02 1 588 51 LEU HA H 4.72 0.02 1 589 51 LEU HB2 H 1.80 0.02 2 590 51 LEU HB3 H 1.49 0.02 2 591 51 LEU HG H 1.69 0.02 1 592 51 LEU HD1 H 0.88 0.02 1 593 51 LEU HD2 H 0.88 0.02 1 594 51 LEU CA C 52.28 0.1 1 595 51 LEU CB C 41.18 0.1 1 596 51 LEU CG C 26.78 0.1 1 597 51 LEU N N 126.38 0.1 1 598 52 PRO HA H 4.70 0.02 1 599 52 PRO HB2 H 2.41 0.02 1 600 52 PRO HB3 H 2.41 0.02 1 601 52 PRO HG2 H 2.09 0.02 1 602 52 PRO HG3 H 2.09 0.02 1 603 52 PRO HD2 H 3.91 0.02 2 604 52 PRO HD3 H 3.67 0.02 2 605 52 PRO C C 176.69 0.1 1 606 52 PRO CA C 62.58 0.1 1 607 52 PRO CB C 32.48 0.1 1 608 52 PRO CG C 27.28 0.1 1 609 52 PRO CD C 50.68 0.1 1 610 53 GLU H H 8.46 0.02 1 611 53 GLU HA H 4.35 0.02 1 612 53 GLU HB2 H 2.09 0.02 2 613 53 GLU HB3 H 2.01 0.02 2 614 53 GLU HG2 H 2.42 0.02 1 615 53 GLU HG3 H 2.42 0.02 1 616 53 GLU C C 176.19 0.1 1 617 53 GLU CA C 56.68 0.1 1 618 53 GLU CB C 30.28 0.1 1 619 53 GLU CG C 35.68 0.1 1 620 53 GLU N N 120.18 0.1 1 621 54 ALA H H 8.43 0.02 1 622 54 ALA HA H 4.44 0.02 1 623 54 ALA HB H 1.50 0.02 1 624 54 ALA C C 177.59 0.1 1 625 54 ALA CA C 52.68 0.1 1 626 54 ALA CB C 19.68 0.1 1 627 54 ALA N N 124.48 0.1 1 628 55 GLU H H 8.46 0.02 1 629 55 GLU HA H 4.36 0.02 1 630 55 GLU HB2 H 2.13 0.02 2 631 55 GLU HB3 H 2.05 0.02 2 632 55 GLU HG2 H 2.38 0.02 1 633 55 GLU HG3 H 2.38 0.02 1 634 55 GLU C C 176.49 0.1 1 635 55 GLU CA C 56.78 0.1 1 636 55 GLU CB C 30.58 0.1 1 637 55 GLU CG C 36.18 0.1 1 638 55 GLU N N 119.58 0.1 1 639 56 GLU H H 8.56 0.02 1 640 56 GLU HA H 4.39 0.02 1 641 56 GLU HB2 H 2.10 0.02 2 642 56 GLU HB3 H 2.03 0.02 2 643 56 GLU HG2 H 2.36 0.02 1 644 56 GLU HG3 H 2.36 0.02 1 645 56 GLU C C 176.09 0.1 1 646 56 GLU CA C 56.58 0.1 1 647 56 GLU CB C 30.48 0.1 1 648 56 GLU CG C 36.28 0.1 1 649 56 GLU N N 120.58 0.1 1 650 57 LEU H H 8.29 0.02 1 651 57 LEU HA H 4.45 0.02 1 652 57 LEU HB2 H 1.69 0.02 1 653 57 LEU HB3 H 1.69 0.02 1 654 57 LEU HG H 1.69 0.02 1 655 57 LEU HD1 H 0.97 0.02 1 656 57 LEU HD2 H 0.97 0.02 1 657 57 LEU C C 176.19 0.1 1 658 57 LEU CA C 55.18 0.1 1 659 57 LEU CB C 42.18 0.1 1 660 57 LEU CG C 27.08 0.1 1 661 57 LEU CD1 C 25.18 0.1 2 662 57 LEU CD2 C 23.48 0.1 2 663 57 LEU N N 122.78 0.1 1 664 58 LYS H H 7.88 0.02 1 665 58 LYS HA H 4.23 0.02 1 666 58 LYS HB2 H 1.88 0.02 2 667 58 LYS HB3 H 1.75 0.02 2 668 58 LYS HG2 H 1.44 0.02 1 669 58 LYS HG3 H 1.44 0.02 1 670 58 LYS HD2 H 1.73 0.02 1 671 58 LYS HD3 H 1.73 0.02 1 672 58 LYS HE2 H 3.00 0.02 1 673 58 LYS HE3 H 3.00 0.02 1 674 58 LYS CA C 57.28 0.1 1 675 58 LYS CB C 33.68 0.1 1 676 58 LYS N N 126.28 0.1 1 stop_ save_