data_34111 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the N-terminal domain of the Escherichia Coli ProQ RNA binding protein ; _BMRB_accession_number 34111 _BMRB_flat_file_name bmr34111.str _Entry_type original _Submission_date 2017-03-01 _Accession_date 2017-03-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gonzales G. . . 2 Hardwick S. . . 3 Maslen S. . . 4 Skehel M. . . 5 Holmqvist E. . . 6 Vogel J. . . 7 Bateman A. . . 8 Luisi B. . . 9 Broadhurst R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 261 "13C chemical shifts" 156 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-04 original BMRB . stop_ _Original_release_date 2017-05-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Escherichia coli ProQ RNA-binding protein. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28193673 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gonzalez G. M. . 2 Hardwick S. W. . 3 Maslen S. L. . 4 Skehel J. M. . 5 Holmqvist E. . . 6 Vogel J. . . 7 Bateman A. . . 8 Luisi B. F. . 9 Broadhurst R. W. . stop_ _Journal_abbreviation RNA _Journal_volume 23 _Journal_issue . _Journal_ASTM RNARFU _Journal_ISSN 1469-9001 _Journal_CSD 2122 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 696 _Page_last 711 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA chaperone ProQ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5601.499 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; VSDISALTVGQALKVKAGQN AMDATVLEITKDGVRVQLNS GMSLIVRAEHLVF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 180 VAL 2 181 SER 3 182 ASP 4 183 ILE 5 184 SER 6 185 ALA 7 186 LEU 8 187 THR 9 188 VAL 10 189 GLY 11 190 GLN 12 191 ALA 13 192 LEU 14 193 LYS 15 194 VAL 16 195 LYS 17 196 ALA 18 197 GLY 19 198 GLN 20 199 ASN 21 200 ALA 22 201 MET 23 202 ASP 24 203 ALA 25 204 THR 26 205 VAL 27 206 LEU 28 207 GLU 29 208 ILE 30 209 THR 31 210 LYS 32 211 ASP 33 212 GLY 34 213 VAL 35 214 ARG 36 215 VAL 37 216 GLN 38 217 LEU 39 218 ASN 40 219 SER 41 220 GLY 42 221 MET 43 222 SER 44 223 LEU 45 224 ILE 46 225 VAL 47 226 ARG 48 227 ALA 49 228 GLU 50 229 HIS 51 230 LEU 52 231 VAL 53 232 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $entity_1 'E. coli' 83333 Bacteria . Escherichia coli 'proQ, yebJ, yobE, yoeC, b1831, JW5300' 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 $entity_1 'recombinant technology' . . . . plasmid ProQ-pET-DUET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM 'natural abundance' 3,3,3-trimethylsilylpropionate 0.0025 % 'natural abundance' TCEP 1 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 20 mM sodium chloride, 100 mM sodium phosphate, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM 'natural abundance' 3,3,3-trimethylsilylpropionate 0.0025 % 'natural abundance' TCEP 1 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' 'sodium phosphate' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 5 mM pH 7.0 0.05 pH pressure 1 0.05 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP C 13 'methyl carbons' ppm 0 internal direct . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.00 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 180 1 VAL HA H 4.043 0.023 1 2 180 1 VAL HB H 2.031 0.005 1 3 180 1 VAL HG1 H 0.872 0.004 2 4 180 1 VAL HG2 H 0.964 0.001 2 5 180 1 VAL CA C 62.351 0.067 1 6 180 1 VAL CB C 32.486 0.085 1 7 180 1 VAL CG2 C 24.12 0.004 1 8 181 2 SER H H 8.355 0.01 1 9 181 2 SER HA H 4.358 0.009 1 10 181 2 SER HB2 H 3.745 0.021 1 11 181 2 SER CA C 58.433 0.019 1 12 181 2 SER CB C 63.773 0.029 1 13 181 2 SER N N 119.597 0.054 1 14 182 3 ASP H H 8.107 0.01 1 15 182 3 ASP HB2 H 2.762 0.013 2 16 182 3 ASP HB3 H 2.634 0.01 2 17 182 3 ASP CA C 53.543 0.015 1 18 182 3 ASP CB C 41.64 0.082 1 19 182 3 ASP N N 121.484 0.068 1 20 183 4 ILE H H 8.458 0.013 1 21 183 4 ILE HA H 4.015 0.004 1 22 183 4 ILE HB H 1.976 0.009 1 23 183 4 ILE HG12 H 1.446 0.011 2 24 183 4 ILE HG13 H 1.289 0.006 2 25 183 4 ILE HG2 H 0.939 0.011 1 26 183 4 ILE HD1 H 0.854 0.015 1 27 183 4 ILE CA C 63.158 0.129 1 28 183 4 ILE CB C 37.986 0.058 1 29 183 4 ILE CG1 C 26.885 0.043 1 30 183 4 ILE CG2 C 18.088 0.007 1 31 183 4 ILE CD1 C 13.711 0.051 1 32 183 4 ILE N N 121.034 0.072 1 33 184 5 SER H H 8.336 0.008 1 34 184 5 SER HA H 4.264 0.004 1 35 184 5 SER HB2 H 3.976 0.015 2 36 184 5 SER HB3 H 3.929 0.002 2 37 184 5 SER CA C 60.353 0.028 1 38 184 5 SER CB C 63.109 0.039 1 39 184 5 SER N N 116.618 0.034 1 40 185 6 ALA H H 7.731 0.006 1 41 185 6 ALA HA H 4.441 0.008 1 42 185 6 ALA HB H 1.479 0.011 1 43 185 6 ALA CA C 51.881 0.112 1 44 185 6 ALA CB C 19.521 0.09 1 45 185 6 ALA N N 122.998 0.028 1 46 186 7 LEU H H 7.321 0.011 1 47 186 7 LEU HA H 4.637 0.007 1 48 186 7 LEU HB2 H 1.797 0.009 2 49 186 7 LEU HB3 H 1.194 0.013 2 50 186 7 LEU HG H 1.599 0.008 1 51 186 7 LEU HD1 H 0.713 0.018 2 52 186 7 LEU HD2 H 0.582 0.009 2 53 186 7 LEU CA C 54.674 0.032 1 54 186 7 LEU CB C 43.609 0.074 1 55 186 7 LEU N N 119.106 0.052 1 56 187 8 THR H H 8.235 0.008 1 57 187 8 THR HA H 4.59 0.014 1 58 187 8 THR HB H 4.06 0.014 1 59 187 8 THR HG2 H 1.231 0.006 1 60 187 8 THR CA C 59.773 0.053 1 61 187 8 THR CB C 71.718 0.1 1 62 187 8 THR CG2 C 21.42 0.017 1 63 187 8 THR N N 112.873 0.035 1 64 188 9 VAL H H 8.475 0.009 1 65 188 9 VAL HA H 3.286 0.006 1 66 188 9 VAL HB H 1.954 0.01 1 67 188 9 VAL HG1 H 0.982 0.013 2 68 188 9 VAL HG2 H 1.005 0.008 2 69 188 9 VAL CA C 65.726 0.133 1 70 188 9 VAL CB C 31.384 0.059 1 71 188 9 VAL CG1 C 21.648 0.053 2 72 188 9 VAL CG2 C 22.425 0.053 2 73 188 9 VAL N N 123.206 0.06 1 74 189 10 GLY H H 9.07 0.005 1 75 189 10 GLY HA2 H 3.616 0.005 2 76 189 10 GLY HA3 H 4.434 0.004 2 77 189 10 GLY CA C 44.558 0.036 1 78 189 10 GLY N N 116.262 0.043 1 79 190 11 GLN H H 7.837 0.005 1 80 190 11 GLN HA H 4.2 0.01 1 81 190 11 GLN HB2 H 2.005 0.006 2 82 190 11 GLN HB3 H 2.136 0.01 2 83 190 11 GLN HG2 H 2.407 0.002 2 84 190 11 GLN HG3 H 2.337 0.01 2 85 190 11 GLN HE21 H 7.521 0.005 1 86 190 11 GLN HE22 H 6.717 0.007 1 87 190 11 GLN CA C 56.663 0.054 1 88 190 11 GLN CB C 30.125 0.067 1 89 190 11 GLN CG C 36.183 0.01 1 90 190 11 GLN N N 121.374 0.042 1 91 190 11 GLN NE2 N 108.339 0.045 1 92 191 12 ALA H H 8.594 0.011 1 93 191 12 ALA HA H 5.128 0.007 1 94 191 12 ALA HB H 1.533 0.016 1 95 191 12 ALA CA C 51.385 0.038 1 96 191 12 ALA CB C 19.687 0.095 1 97 191 12 ALA N N 127.384 0.038 1 98 192 13 LEU H H 8.906 0.008 1 99 192 13 LEU HA H 4.864 0.004 1 100 192 13 LEU HB2 H 2.123 0.011 2 101 192 13 LEU HB3 H 1.793 0.012 2 102 192 13 LEU HG H 1.582 0 1 103 192 13 LEU HD1 H 0.611 0.015 2 104 192 13 LEU HD2 H 0.69 0.002 2 105 192 13 LEU CA C 54.555 0.003 1 106 192 13 LEU CB C 41.951 0.08 1 107 192 13 LEU CD2 C 26.885 0.05 1 108 192 13 LEU N N 119.907 0.056 1 109 193 14 LYS H H 8.447 0.008 1 110 193 14 LYS HA H 5.407 0.007 1 111 193 14 LYS HB2 H 1.637 0.009 2 112 193 14 LYS HB3 H 1.417 0.001 2 113 193 14 LYS HG2 H 1.398 0.011 2 114 193 14 LYS HG3 H 1.46 0 2 115 193 14 LYS HD2 H 1.789 0 1 116 193 14 LYS HE2 H 2.915 0.001 1 117 193 14 LYS CA C 54.548 0.064 1 118 193 14 LYS CB C 36.239 0.101 1 119 193 14 LYS CG C 25.223 0.038 1 120 193 14 LYS CD C 32.929 0.003 1 121 193 14 LYS CE C 42.246 0 1 122 193 14 LYS N N 118.608 0.055 1 123 194 15 VAL H H 9.069 0.005 1 124 194 15 VAL HA H 4.814 0.014 1 125 194 15 VAL HB H 1.844 0.015 1 126 194 15 VAL HG1 H 0.782 0.01 2 127 194 15 VAL HG2 H 0.859 0.01 2 128 194 15 VAL CA C 59.614 0.17 1 129 194 15 VAL CB C 34.695 0.076 1 130 194 15 VAL CG2 C 21.469 0.062 1 131 194 15 VAL N N 118.365 0.033 1 132 195 16 LYS H H 9.127 0.004 1 133 195 16 LYS HA H 4.461 0.015 1 134 195 16 LYS HB2 H 1.548 0.005 2 135 195 16 LYS HB3 H 1.84 0.006 2 136 195 16 LYS HG2 H 1.296 0.012 1 137 195 16 LYS HD2 H 1.615 0.003 1 138 195 16 LYS HE2 H 2.923 0 2 139 195 16 LYS HE3 H 2.932 0.004 2 140 195 16 LYS CA C 56.275 0.078 1 141 195 16 LYS CB C 33.116 0.069 1 142 195 16 LYS CG C 24.956 0 1 143 195 16 LYS CD C 29.32 0 1 144 195 16 LYS CE C 41.956 0.021 1 145 195 16 LYS N N 126.989 0.043 1 146 196 17 ALA H H 8.278 0.005 1 147 196 17 ALA HA H 4.464 0.011 1 148 196 17 ALA HB H 1.179 0.015 1 149 196 17 ALA CA C 51.075 0.018 1 150 196 17 ALA CB C 19.165 0.079 1 151 196 17 ALA N N 129.032 0.052 1 152 197 18 GLY H H 8.55 0.007 1 153 197 18 GLY HA2 H 4.037 0.005 2 154 197 18 GLY HA3 H 3.725 0.005 2 155 197 18 GLY CA C 46.342 0.053 1 156 197 18 GLY N N 112.513 0.035 1 157 198 19 GLN HA H 4.3 0.009 1 158 198 19 GLN HB2 H 1.977 0.013 1 159 198 19 GLN HG2 H 2.248 0.021 1 160 198 19 GLN CA C 56.339 0.079 1 161 198 19 GLN CB C 29.256 0.015 1 162 198 19 GLN CG C 35.69 0 1 163 199 20 ASN H H 7.938 0.006 1 164 199 20 ASN HA H 4.938 0.005 1 165 199 20 ASN HB2 H 2.786 0.019 2 166 199 20 ASN HB3 H 2.658 0 2 167 199 20 ASN HD21 H 7.664 0.002 1 168 199 20 ASN HD22 H 7.017 0.002 1 169 199 20 ASN CA C 52.394 0.057 1 170 199 20 ASN CB C 41.093 0.038 1 171 199 20 ASN N N 116.757 0.065 1 172 199 20 ASN ND2 N 113.508 0.046 1 173 200 21 ALA H H 8.571 0.01 1 174 200 21 ALA HA H 4.99 0.009 1 175 200 21 ALA HB H 1.192 0.011 1 176 200 21 ALA CA C 51.217 0.056 1 177 200 21 ALA CB C 20.132 0.088 1 178 200 21 ALA N N 123.963 0.034 1 179 201 22 MET H H 9.099 0.007 1 180 201 22 MET HB2 H 2.165 0.006 2 181 201 22 MET HB3 H 1.942 0.012 2 182 201 22 MET HG2 H 2.582 0.011 2 183 201 22 MET HG3 H 2.536 0.002 2 184 201 22 MET HE H 2.085 0.002 1 185 201 22 MET CA C 54.145 0 1 186 201 22 MET CB C 35.592 0.079 1 187 201 22 MET CG C 31.876 0.096 1 188 201 22 MET CE C 17.08 0.013 1 189 201 22 MET N N 121.084 0.061 1 190 202 23 ASP H H 8.514 0.005 1 191 202 23 ASP HA H 4.807 0.006 1 192 202 23 ASP HB2 H 2.541 0.016 2 193 202 23 ASP HB3 H 2.831 0.017 2 194 202 23 ASP CA C 56.205 0.072 1 195 202 23 ASP CB C 41.992 0.074 1 196 202 23 ASP N N 122.332 0.079 1 197 203 24 ALA H H 8.754 0.009 1 198 203 24 ALA HA H 5.135 0.004 1 199 203 24 ALA HB H 1.133 0.014 1 200 203 24 ALA CA C 51.203 0.088 1 201 203 24 ALA CB C 23.975 0.086 1 202 203 24 ALA N N 121.793 0.038 1 203 204 25 THR H H 8.206 0.005 1 204 204 25 THR HA H 5.274 0.008 1 205 204 25 THR HB H 3.761 0.004 1 206 204 25 THR HG2 H 1.1 0.012 1 207 204 25 THR CA C 60.362 0.051 1 208 204 25 THR CB C 71.792 0.065 1 209 204 25 THR CG2 C 21.493 0.023 1 210 204 25 THR N N 112.04 0.05 1 211 205 26 VAL H H 8.656 0.005 1 212 205 26 VAL HA H 3.717 0.009 1 213 205 26 VAL HB H 2.371 0.011 1 214 205 26 VAL HG1 H 0.707 0.006 2 215 205 26 VAL HG2 H 0.972 0.007 2 216 205 26 VAL CA C 65.084 0.159 1 217 205 26 VAL CB C 32.362 0.098 1 218 205 26 VAL CG1 C 21.882 0.026 2 219 205 26 VAL CG2 C 23.327 0.105 2 220 205 26 VAL N N 123.487 0.027 1 221 206 27 LEU H H 9.56 0.01 1 222 206 27 LEU HA H 4.62 0.004 1 223 206 27 LEU HB2 H 1.507 0.013 2 224 206 27 LEU HB3 H 1.468 0.001 2 225 206 27 LEU HG H 1.587 0.003 1 226 206 27 LEU HD1 H 0.715 0.009 2 227 206 27 LEU HD2 H 0.819 0.015 2 228 206 27 LEU CA C 55.822 0.033 1 229 206 27 LEU CB C 43.996 0.048 1 230 206 27 LEU CD2 C 21.885 0.038 1 231 206 27 LEU N N 128.644 0.03 1 232 207 28 GLU H H 7.785 0.008 1 233 207 28 GLU HA H 4.414 0.006 1 234 207 28 GLU HB2 H 1.977 0.011 2 235 207 28 GLU HB3 H 2.124 0.004 2 236 207 28 GLU CA C 55.794 0.073 1 237 207 28 GLU CB C 33.684 0.166 1 238 207 28 GLU N N 115.35 0.057 1 239 208 29 ILE H H 9.092 0.007 1 240 208 29 ILE HA H 4.357 0.006 1 241 208 29 ILE HB H 1.801 0.008 1 242 208 29 ILE HG12 H 1.095 0.013 2 243 208 29 ILE HG13 H 1.358 0.01 2 244 208 29 ILE HG2 H 0.899 0.01 1 245 208 29 ILE HD1 H 0.763 0.013 1 246 208 29 ILE CA C 61.988 0.012 1 247 208 29 ILE CB C 38.684 0.062 1 248 208 29 ILE CG1 C 28.428 0.041 1 249 208 29 ILE CG2 C 18.609 0.038 1 250 208 29 ILE CD1 C 14.192 0.037 1 251 208 29 ILE N N 126.464 0.059 1 252 209 30 THR H H 8.282 0.005 1 253 209 30 THR HA H 4.999 0.005 1 254 209 30 THR HB H 4.579 0.009 1 255 209 30 THR HG2 H 1.095 0.009 1 256 209 30 THR CA C 59.516 0.062 1 257 209 30 THR CB C 71.846 0.036 1 258 209 30 THR CG2 C 21.108 0.046 1 259 209 30 THR N N 118.111 0.046 1 260 210 31 LYS HA H 4.158 0.005 1 261 210 31 LYS HB2 H 1.861 0.016 2 262 210 31 LYS HB3 H 1.91 0.001 2 263 210 31 LYS HG2 H 1.463 0.002 1 264 210 31 LYS HD2 H 1.707 0.001 1 265 210 31 LYS HE2 H 3.03 0.005 1 266 210 31 LYS CA C 58.432 0.065 1 267 210 31 LYS CB C 31.953 0.061 1 268 210 31 LYS CG C 24.277 0.008 1 269 210 31 LYS CD C 29.077 0.002 1 270 210 31 LYS CE C 42.047 0.017 1 271 211 32 ASP H H 7.958 0.007 1 272 211 32 ASP HA H 4.793 0.006 1 273 211 32 ASP HB2 H 2.366 0.005 2 274 211 32 ASP HB3 H 2.769 0.005 2 275 211 32 ASP CA C 54.128 0.022 1 276 211 32 ASP CB C 42.088 0.045 1 277 211 32 ASP N N 115.757 0.044 1 278 212 33 GLY H H 7.428 0.007 1 279 212 33 GLY HA2 H 4.245 0.006 2 280 212 33 GLY HA3 H 3.878 0.01 2 281 212 33 GLY CA C 44.509 0.051 1 282 212 33 GLY N N 107.11 0.054 1 283 213 34 VAL H H 9.108 0.013 1 284 213 34 VAL HA H 4.507 0.007 1 285 213 34 VAL HB H 1.986 0.013 1 286 213 34 VAL HG1 H 0.851 0.005 2 287 213 34 VAL HG2 H 0.89 0.006 2 288 213 34 VAL CA C 61.264 0.017 1 289 213 34 VAL CB C 34.118 0.004 1 290 213 34 VAL CG1 C 22.418 0.047 2 291 213 34 VAL CG2 C 21.863 0.152 2 292 213 34 VAL N N 121.339 0.075 1 293 214 35 ARG H H 9.338 0.01 1 294 214 35 ARG HA H 5.146 0.007 1 295 214 35 ARG HB2 H 1.594 0.016 2 296 214 35 ARG HB3 H 1.946 0.008 2 297 214 35 ARG HG2 H 1.543 0 1 298 214 35 ARG CA C 55.274 0.079 1 299 214 35 ARG CB C 32.015 0.09 1 300 214 35 ARG CG C 28.349 0 1 301 214 35 ARG N N 128.351 0.052 1 302 215 36 VAL H H 9.436 0.006 1 303 215 36 VAL HA H 5.35 0.007 1 304 215 36 VAL HB H 1.917 0.01 1 305 215 36 VAL HG1 H 0.736 0.003 2 306 215 36 VAL HG2 H 0.769 0.014 2 307 215 36 VAL CA C 58.042 0.029 1 308 215 36 VAL CB C 34.909 0.075 1 309 215 36 VAL CG1 C 21.733 0.024 2 310 215 36 VAL CG2 C 18.413 0.028 2 311 215 36 VAL N N 120.729 0.04 1 312 216 37 GLN H H 9.123 0.005 1 313 216 37 GLN HA H 4.962 0.01 1 314 216 37 GLN HB2 H 1.924 0.014 2 315 216 37 GLN HB3 H 2.03 0.012 2 316 216 37 GLN HG2 H 2.438 0.008 1 317 216 37 GLN HE21 H 6.872 0.002 1 318 216 37 GLN HE22 H 7.542 0.006 1 319 216 37 GLN CA C 54.168 0.058 1 320 216 37 GLN CB C 31.876 0.097 1 321 216 37 GLN CG C 33.82 0 1 322 216 37 GLN N N 120.517 0.06 1 323 216 37 GLN NE2 N 111.284 0.044 1 324 217 38 LEU H H 9.043 0.006 1 325 217 38 LEU HA H 4.799 0.002 1 326 217 38 LEU HB2 H 1.931 0.013 1 327 217 38 LEU HG H 1.659 0.009 1 328 217 38 LEU HD1 H 0.839 0.01 2 329 217 38 LEU HD2 H 0.897 0.008 2 330 217 38 LEU CA C 54.676 0.078 1 331 217 38 LEU CB C 42.565 0.093 1 332 217 38 LEU CD1 C 22.651 0.061 2 333 217 38 LEU CD2 C 25.472 0.055 2 334 217 38 LEU N N 127.28 0.037 1 335 218 39 ASN H H 9.013 0.006 1 336 218 39 ASN HA H 4.42 0.024 1 337 218 39 ASN HB2 H 2.933 0.008 1 338 218 39 ASN HD21 H 7.116 0.002 1 339 218 39 ASN HD22 H 7.719 0.002 1 340 218 39 ASN CA C 56.13 0.176 1 341 218 39 ASN CB C 37.66 0.012 1 342 218 39 ASN N N 121.312 0.084 1 343 218 39 ASN ND2 N 111.461 0.057 1 344 219 40 SER H H 7.828 0.007 1 345 219 40 SER HA H 4.332 0.012 1 346 219 40 SER HB2 H 4.115 0.021 2 347 219 40 SER HB3 H 3.945 0.008 2 348 219 40 SER CA C 58.383 0.108 1 349 219 40 SER CB C 63.791 0.099 1 350 219 40 SER N N 111.208 0.026 1 351 220 41 GLY H H 8.097 0.005 1 352 220 41 GLY HA2 H 4.52 0.005 2 353 220 41 GLY HA3 H 3.595 0.006 2 354 220 41 GLY CA C 44.928 0.057 1 355 220 41 GLY N N 109.844 0.045 1 356 221 42 MET H H 7.387 0.008 1 357 221 42 MET HA H 4.49 0.007 1 358 221 42 MET HB2 H 1.981 0.007 1 359 221 42 MET HG2 H 2.566 0.012 1 360 221 42 MET HE H 2.102 0.017 1 361 221 42 MET CA C 55.699 0.02 1 362 221 42 MET CB C 33.852 0.076 1 363 221 42 MET CG C 31.841 0 1 364 221 42 MET CE C 17.044 0.009 1 365 221 42 MET N N 120.127 0.052 1 366 222 43 SER H H 8.523 0.006 1 367 222 43 SER HA H 5.744 0.004 1 368 222 43 SER HB2 H 3.752 0.007 1 369 222 43 SER CA C 56.315 0.092 1 370 222 43 SER CB C 65.871 0.052 1 371 222 43 SER N N 117.59 0.055 1 372 223 44 LEU H H 8.678 0.006 1 373 223 44 LEU HA H 4.724 0.012 1 374 223 44 LEU HB2 H 1.53 0.01 2 375 223 44 LEU HB3 H 1.635 0.023 2 376 223 44 LEU HG H 1.424 0 1 377 223 44 LEU HD1 H 0.795 0.016 1 378 223 44 LEU CA C 54.72 0.003 1 379 223 44 LEU CB C 45.28 0.049 1 380 223 44 LEU CD1 C 23.381 0.012 1 381 223 44 LEU N N 121.602 0.058 1 382 224 45 ILE H H 8.381 0.004 1 383 224 45 ILE HA H 4.764 0.013 1 384 224 45 ILE HB H 1.719 0.006 1 385 224 45 ILE HG12 H 1.562 0.011 2 386 224 45 ILE HG13 H 0.867 0.006 2 387 224 45 ILE HG2 H 0.64 0.012 1 388 224 45 ILE HD1 H 0.78 0.008 1 389 224 45 ILE CA C 60.537 0.034 1 390 224 45 ILE CB C 37.848 0.053 1 391 224 45 ILE CG1 C 27.883 0.019 1 392 224 45 ILE CG2 C 17.209 0.038 1 393 224 45 ILE CD1 C 12.601 0.051 1 394 224 45 ILE N N 121.346 0.054 1 395 225 46 VAL H H 8.966 0.005 1 396 225 46 VAL HA H 4.686 0.01 1 397 225 46 VAL HB H 2.308 0.005 1 398 225 46 VAL HG1 H 0.867 0.017 2 399 225 46 VAL HG2 H 0.941 0.017 2 400 225 46 VAL CA C 59.337 0.027 1 401 225 46 VAL CB C 35.067 0.029 1 402 225 46 VAL N N 123.756 0.038 1 403 226 47 ARG H H 9.147 0.004 1 404 226 47 ARG HA H 4.52 0.005 1 405 226 47 ARG HB2 H 1.535 0.02 2 406 226 47 ARG HB3 H 2.138 0.02 2 407 226 47 ARG HG2 H 1.754 0.008 1 408 226 47 ARG HD2 H 3.236 0.013 1 409 226 47 ARG CA C 55.452 0.039 1 410 226 47 ARG CB C 31.498 0.087 1 411 226 47 ARG CG C 27.85 0.032 1 412 226 47 ARG CD C 43.222 0 1 413 226 47 ARG N N 122.13 0.035 1 414 227 48 ALA H H 8.833 0.005 1 415 227 48 ALA HA H 3.859 0.009 1 416 227 48 ALA HB H 1.471 0.007 1 417 227 48 ALA CA C 55.626 0.046 1 418 227 48 ALA CB C 18.538 0.098 1 419 227 48 ALA N N 122.605 0.045 1 420 228 49 GLU H H 9.112 0.005 1 421 228 49 GLU HA H 4.234 0.01 1 422 228 49 GLU HB2 H 1.948 0.007 1 423 228 49 GLU HG2 H 1.875 0 1 424 228 49 GLU CA C 58.196 0.154 1 425 228 49 GLU CB C 28.338 0.106 1 426 228 49 GLU CG C 32.618 0 1 427 228 49 GLU N N 113.289 0.027 1 428 229 50 HIS H H 7.994 0.006 1 429 229 50 HIS HA H 4.835 0.005 1 430 229 50 HIS HB2 H 3.146 0.009 2 431 229 50 HIS HB3 H 3.588 0.004 2 432 229 50 HIS HD2 H 7.02 0 1 433 229 50 HIS CA C 55.662 0 1 434 229 50 HIS CB C 31.69 0.002 1 435 229 50 HIS N N 118.929 0.074 1 436 230 51 LEU H H 7.588 0.006 1 437 230 51 LEU HA H 5.002 0.01 1 438 230 51 LEU HB2 H 1.292 0.011 2 439 230 51 LEU HB3 H 2.064 0.011 2 440 230 51 LEU HG H 1.842 0.009 1 441 230 51 LEU HD1 H 0.766 0.005 2 442 230 51 LEU HD2 H 0.802 0.006 2 443 230 51 LEU CA C 54.178 0.04 1 444 230 51 LEU CB C 43.64 0.072 1 445 230 51 LEU CG C 26.107 0.03 1 446 230 51 LEU CD1 C 23.688 0.037 2 447 230 51 LEU CD2 C 25.917 0.104 2 448 230 51 LEU N N 118.692 0.061 1 449 231 52 VAL H H 8.654 0.004 1 450 231 52 VAL HA H 4.31 0.013 1 451 231 52 VAL HB H 1.905 0.009 1 452 231 52 VAL HG1 H 0.845 0.019 2 453 231 52 VAL HG2 H 0.733 0.008 2 454 231 52 VAL CA C 61.331 0.039 1 455 231 52 VAL CB C 33.988 0.094 1 456 231 52 VAL CG1 C 20.977 0.024 2 457 231 52 VAL CG2 C 20.268 0.013 2 458 231 52 VAL N N 120.718 0.062 1 459 232 53 PHE H H 8.082 0.008 1 460 232 53 PHE HA H 4.56 0.005 1 461 232 53 PHE HB2 H 2.991 0.009 2 462 232 53 PHE HB3 H 3.225 0.006 2 463 232 53 PHE HD1 H 7.165 0.013 1 464 232 53 PHE HD2 H 7.165 0.013 1 465 232 53 PHE HE1 H 7.256 0 1 466 232 53 PHE HE2 H 7.256 0 1 467 232 53 PHE CA C 58.906 0.044 1 468 232 53 PHE CB C 40.059 0.068 1 469 232 53 PHE CD1 C 132.026 0.082 1 470 232 53 PHE CD2 C 132.026 0.082 1 471 232 53 PHE N N 128.085 0.045 1 stop_ save_