data_27944 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for ribosomal protein bL12 S89C ; _BMRB_accession_number 27944 _BMRB_flat_file_name bmr27944.str _Entry_type original _Submission_date 2019-06-16 _Accession_date 2019-06-16 _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 Wang Xiaolin . . 2 Kirkpatrick John P. . 3 Launay Helene M.M . 4 'de Simone' Alfonso . . 5 Haussinger Daniel . . 6 Dobson Christopher M. . 7 Vendruscolo Michele . . 8 Cabrita Lisa D. . 9 Waudby Christopher A. . 10 Christodoulou John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 353 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27948 'bL12 dimer (with LBT tag)' stop_ _Original_release_date 2019-06-17 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Probing the dynamic stalk region of the ribosome using solution NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31537834 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xiaolin . . 2 Kirkpatrick John P. . 3 Launay Helene M.M . 4 'de Simone' Alfonso . . 5 Haussinger Daniel . . 6 Dobson Christopher M. . 7 Vendruscolo Michele . . 8 Cabrita Lisa D. . 9 Waudby Christopher A. . 10 Christodoulou John . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13528 _Page_last 13528 _Year 2019 _Details . loop_ _Keyword NMR bL12 'lanthanide binding tag' ribosome stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'bL12 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'bL12, 1' $bL12_S89C 'bL12, 2' $bL12_S89C stop_ _System_molecular_weight 24000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'bL12, 1' 1 'bL12, 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bL12_S89C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bL12_S89C _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MSITKDQIIEAVAAMSVMDV VELISAMEEKFGVSAAAAVA VAAGPVEAAEEKTEFDVILK AAGANKVAVIKAVRGATGLG LKEAKDLVECAPAALKEGVS KDDAEALKKALEEAGAEVEV K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 SER 3 2 ILE 4 3 THR 5 4 LYS 6 5 ASP 7 6 GLN 8 7 ILE 9 8 ILE 10 9 GLU 11 10 ALA 12 11 VAL 13 12 ALA 14 13 ALA 15 14 MET 16 15 SER 17 16 VAL 18 17 MET 19 18 ASP 20 19 VAL 21 20 VAL 22 21 GLU 23 22 LEU 24 23 ILE 25 24 SER 26 25 ALA 27 26 MET 28 27 GLU 29 28 GLU 30 29 LYS 31 30 PHE 32 31 GLY 33 32 VAL 34 33 SER 35 34 ALA 36 35 ALA 37 36 ALA 38 37 ALA 39 38 VAL 40 39 ALA 41 40 VAL 42 41 ALA 43 42 ALA 44 43 GLY 45 44 PRO 46 45 VAL 47 46 GLU 48 47 ALA 49 48 ALA 50 49 GLU 51 50 GLU 52 51 LYS 53 52 THR 54 53 GLU 55 54 PHE 56 55 ASP 57 56 VAL 58 57 ILE 59 58 LEU 60 59 LYS 61 60 ALA 62 61 ALA 63 62 GLY 64 63 ALA 65 64 ASN 66 65 LYS 67 66 VAL 68 67 ALA 69 68 VAL 70 69 ILE 71 70 LYS 72 71 ALA 73 72 VAL 74 73 ARG 75 74 GLY 76 75 ALA 77 76 THR 78 77 GLY 79 78 LEU 80 79 GLY 81 80 LEU 82 81 LYS 83 82 GLU 84 83 ALA 85 84 LYS 86 85 ASP 87 86 LEU 88 87 VAL 89 88 GLU 90 89 CYS 91 90 ALA 92 91 PRO 93 92 ALA 94 93 ALA 95 94 LEU 96 95 LYS 97 96 GLU 98 97 GLY 99 98 VAL 100 99 SER 101 100 LYS 102 101 ASP 103 102 ASP 104 103 ALA 105 104 GLU 106 105 ALA 107 106 LEU 108 107 LYS 109 108 LYS 110 109 ALA 111 110 LEU 112 111 GLU 113 112 GLU 114 113 ALA 115 114 GLY 116 115 ALA 117 116 GLU 118 117 VAL 119 118 GLU 120 119 VAL 121 120 LYS 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 _Strain _Gene_mnemonic $bL12_S89C 'E. coli' 562 Bacteria . Escherichia coli BL21(DE3) rplL 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 $bL12_S89C 'purified from the natural source' . Escherichia coli . pET21b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $bL12_S89C 0.9 mM '[U-13C; U-15N]' HEPES 10 mM 'natural abundance' 'magnisium chloride' 12 mM 'natural abundance' 'ammonium chloride' 30 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' DSS 0.001 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 'Version2.4, release 2' loop_ _Vendor _Address _Electronic_address CCPN ; Department of Biochemistry University of Cambridge 80 Tennis Court Road Old Addenbrooke's Site Cambridge CB2 1GA United Kingdom ; https://www.ccpn.ac.uk/v2-software/software/analysis stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 42 . mM pH 7.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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_bL12_S89C_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HN(CO)CACB' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'bL12, 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 0 1 MET C C 177.218 0.000 1 2 1 2 SER H H 8.302 0.000 1 3 1 2 SER C C 174.357 0.000 1 4 1 2 SER CA C 58.598 0.000 1 5 1 2 SER CB C 63.982 0.000 1 6 1 2 SER N N 121.855 0.004 1 7 2 3 ILE H H 7.962 0.002 1 8 2 3 ILE C C 175.901 0.000 1 9 2 3 ILE CA C 61.029 0.000 1 10 2 3 ILE CB C 39.403 0.000 1 11 2 3 ILE N N 121.313 0.006 1 12 3 4 THR H H 8.242 0.002 1 13 3 4 THR C C 175.632 0.000 1 14 3 4 THR CA C 60.212 0.000 1 15 3 4 THR CB C 72.003 0.000 1 16 3 4 THR N N 115.584 0.005 1 17 4 5 LYS H H 8.929 0.000 1 18 4 5 LYS C C 177.685 0.000 1 19 4 5 LYS CA C 60.676 0.000 1 20 4 5 LYS CB C 31.877 0.000 1 21 4 5 LYS N N 120.219 0.014 1 22 5 6 ASP H H 8.208 0.000 1 23 5 6 ASP C C 178.951 0.000 1 24 5 6 ASP CA C 57.579 0.000 1 25 5 6 ASP CB C 40.236 0.000 1 26 5 6 ASP N N 116.269 0.003 1 27 6 7 GLN H H 7.667 0.001 1 28 6 7 GLN C C 179.584 0.000 1 29 6 7 GLN CA C 58.931 0.000 1 30 6 7 GLN CB C 29.373 0.000 1 31 6 7 GLN N N 119.271 0.003 1 32 7 8 ILE H H 8.048 0.002 1 33 7 8 ILE C C 176.796 0.000 1 34 7 8 ILE CA C 66.225 0.000 1 35 7 8 ILE CB C 37.689 0.000 1 36 7 8 ILE N N 121.268 0.015 1 37 8 9 ILE H H 8.202 0.001 1 38 8 9 ILE C C 177.945 0.000 1 39 8 9 ILE CA C 64.714 0.000 1 40 8 9 ILE CB C 36.858 0.000 1 41 8 9 ILE N N 119.459 0.005 1 42 9 10 GLU H H 7.777 0.001 1 43 9 10 GLU C C 178.839 0.000 1 44 9 10 GLU CA C 59.318 0.000 1 45 9 10 GLU CB C 29.881 0.000 1 46 9 10 GLU N N 118.401 0.004 1 47 10 11 ALA H H 7.827 0.001 1 48 10 11 ALA C C 181.123 0.000 1 49 10 11 ALA CA C 54.968 0.000 1 50 10 11 ALA CB C 18.585 0.000 1 51 10 11 ALA N N 121.659 0.010 1 52 11 12 VAL H H 8.520 0.001 1 53 11 12 VAL C C 177.751 0.000 1 54 11 12 VAL CA C 64.965 0.000 1 55 11 12 VAL CB C 31.561 0.000 1 56 11 12 VAL N N 118.289 0.004 1 57 12 13 ALA H H 7.825 0.001 1 58 12 13 ALA C C 177.954 0.000 1 59 12 13 ALA CA C 54.668 0.000 1 60 12 13 ALA CB C 18.258 0.000 1 61 12 13 ALA N N 121.103 0.012 1 62 13 14 ALA H H 7.161 0.001 1 63 13 14 ALA C C 177.819 0.000 1 64 13 14 ALA CA C 51.799 0.000 1 65 13 14 ALA CB C 19.566 0.000 1 66 13 14 ALA N N 117.396 0.002 1 67 14 15 MET H H 7.549 0.002 1 68 14 15 MET C C 175.884 0.000 1 69 14 15 MET CA C 56.563 0.000 1 70 14 15 MET CB C 34.421 0.000 1 71 14 15 MET N N 119.927 0.003 1 72 15 16 SER H H 8.978 0.001 1 73 15 16 SER C C 175.391 0.000 1 74 15 16 SER CA C 57.560 0.000 1 75 15 16 SER CB C 64.883 0.000 1 76 15 16 SER N N 117.016 0.006 1 77 16 17 VAL H H 8.706 0.001 1 78 16 17 VAL C C 177.462 0.000 1 79 16 17 VAL CA C 66.696 0.000 1 80 16 17 VAL CB C 31.612 0.000 1 81 16 17 VAL N N 121.331 0.012 1 82 17 18 MET H H 8.151 0.001 1 83 17 18 MET C C 178.757 0.000 1 84 17 18 MET CA C 58.526 0.000 1 85 17 18 MET CB C 31.481 0.000 1 86 17 18 MET N N 116.800 0.003 1 87 18 19 ASP H H 7.650 0.003 1 88 18 19 ASP C C 178.508 0.000 1 89 18 19 ASP CA C 57.506 0.000 1 90 18 19 ASP CB C 40.893 0.000 1 91 18 19 ASP N N 120.359 0.002 1 92 19 20 VAL H H 7.995 0.001 1 93 19 20 VAL C C 177.692 0.000 1 94 19 20 VAL CA C 67.475 0.000 1 95 19 20 VAL CB C 31.380 0.000 1 96 19 20 VAL N N 121.690 0.007 1 97 20 21 VAL H H 8.285 0.003 1 98 20 21 VAL C C 179.136 0.000 1 99 20 21 VAL CA C 67.305 0.000 1 100 20 21 VAL CB C 31.701 0.000 1 101 20 21 VAL N N 119.919 0.006 1 102 21 22 GLU H H 7.796 0.001 1 103 21 22 GLU C C 179.351 0.000 1 104 21 22 GLU CA C 59.707 0.000 1 105 21 22 GLU CB C 29.723 0.000 1 106 21 22 GLU N N 119.974 0.005 1 107 22 23 LEU H H 8.177 0.001 1 108 22 23 LEU C C 178.381 0.000 1 109 22 23 LEU CA C 58.421 0.000 1 110 22 23 LEU CB C 42.294 0.000 1 111 22 23 LEU N N 122.301 0.007 1 112 23 24 ILE H H 8.806 0.001 1 113 23 24 ILE C C 178.378 0.000 1 114 23 24 ILE CA C 66.086 0.000 1 115 23 24 ILE CB C 37.806 0.000 1 116 23 24 ILE N N 119.831 0.001 1 117 24 25 SER H H 8.113 0.002 1 118 24 25 SER C C 176.903 0.000 1 119 24 25 SER CA C 61.869 0.000 1 120 24 25 SER CB C 62.664 0.000 1 121 24 25 SER N N 114.665 0.002 1 122 25 26 ALA H H 8.006 0.002 1 123 25 26 ALA C C 180.835 0.000 1 124 25 26 ALA CA C 55.072 0.000 1 125 25 26 ALA CB C 18.138 0.000 1 126 25 26 ALA N N 123.810 0.003 1 127 26 27 MET H H 8.467 0.002 1 128 26 27 MET C C 177.955 0.000 1 129 26 27 MET CA C 59.882 0.000 1 130 26 27 MET CB C 33.501 0.000 1 131 26 27 MET N N 118.562 0.001 1 132 27 28 GLU H H 8.582 0.002 1 133 27 28 GLU C C 179.415 0.000 1 134 27 28 GLU CA C 59.796 0.000 1 135 27 28 GLU CB C 29.629 0.000 1 136 27 28 GLU N N 119.353 0.022 1 137 28 29 GLU H H 7.931 0.001 1 138 28 29 GLU C C 178.429 0.000 1 139 28 29 GLU CA C 58.985 0.000 1 140 28 29 GLU CB C 29.818 0.000 1 141 28 29 GLU N N 118.644 0.007 1 142 29 30 LYS H H 7.757 0.002 1 143 29 30 LYS C C 177.880 0.000 1 144 29 30 LYS CA C 57.999 0.000 1 145 29 30 LYS CB C 32.591 0.000 1 146 29 30 LYS N N 117.624 0.004 1 147 30 31 PHE H H 8.025 0.003 1 148 30 31 PHE C C 176.424 0.000 1 149 30 31 PHE CA C 57.928 0.000 1 150 30 31 PHE CB C 39.767 0.000 1 151 30 31 PHE N N 115.017 0.022 1 152 31 32 GLY H H 7.965 0.002 1 153 31 32 GLY C C 174.849 0.000 1 154 31 32 GLY CA C 46.419 0.000 1 155 31 32 GLY N N 108.938 0.007 1 156 32 33 VAL H H 7.718 0.002 1 157 32 33 VAL C C 176.280 0.000 1 158 32 33 VAL CA C 62.809 0.000 1 159 32 33 VAL CB C 32.879 0.000 1 160 32 33 VAL N N 117.097 0.026 1 161 33 34 SER H H 8.428 0.002 1 162 33 34 SER C C 175.044 0.000 1 163 33 34 SER CA C 58.736 0.000 1 164 33 34 SER CB C 63.739 0.000 1 165 33 34 SER N N 117.667 0.026 1 166 34 35 ALA C C 178.062 0.000 1 167 34 35 ALA CA C 53.333 0.000 1 168 34 35 ALA CB C 18.929 0.000 1 169 35 36 ALA H H 8.127 0.001 1 170 35 36 ALA C C 178.254 0.000 1 171 35 36 ALA CA C 53.254 0.000 1 172 35 36 ALA CB C 18.926 0.000 1 173 35 36 ALA N N 121.866 0.009 1 174 36 37 ALA H H 8.073 0.001 1 175 36 37 ALA C C 177.943 0.000 1 176 36 37 ALA CA C 52.965 0.000 1 177 36 37 ALA CB C 19.027 0.000 1 178 36 37 ALA N N 122.113 0.012 1 179 37 38 ALA H H 8.031 0.001 1 180 37 38 ALA C C 178.115 0.000 1 181 37 38 ALA CA C 53.004 0.000 1 182 37 38 ALA CB C 19.081 0.000 1 183 37 38 ALA N N 122.368 0.022 1 184 38 39 VAL H H 7.884 0.002 1 185 38 39 VAL C C 176.094 0.000 1 186 38 39 VAL CA C 62.718 0.000 1 187 38 39 VAL CB C 32.703 0.000 1 188 38 39 VAL N N 118.339 0.027 1 189 39 40 ALA H H 8.159 0.002 1 190 39 40 ALA C C 177.865 0.000 1 191 39 40 ALA CA C 52.718 0.000 1 192 39 40 ALA CB C 19.162 0.000 1 193 39 40 ALA N N 126.946 0.033 1 194 40 41 VAL H H 8.027 0.003 1 195 40 41 VAL C C 176.073 0.000 1 196 40 41 VAL CA C 62.460 0.000 1 197 40 41 VAL CB C 32.814 0.000 1 198 40 41 VAL N N 119.355 0.032 1 199 41 42 ALA H H 8.265 0.002 1 200 41 42 ALA C C 177.264 0.000 1 201 41 42 ALA CA C 52.414 0.000 1 202 41 42 ALA CB C 19.214 0.000 1 203 41 42 ALA N N 127.650 0.026 1 204 42 43 ALA H H 8.244 0.001 1 205 42 43 ALA C C 177.872 0.000 1 206 42 43 ALA CA C 52.369 0.000 1 207 42 43 ALA CB C 19.500 0.000 1 208 42 43 ALA N N 123.739 0.025 1 209 43 44 GLY H H 8.128 0.002 1 210 43 44 GLY C C 171.586 0.000 1 211 43 44 GLY CA C 44.493 0.000 1 212 43 44 GLY N N 108.347 0.003 1 213 44 45 PRO C C 177.192 0.000 1 214 44 45 PRO CA C 63.085 0.000 1 215 44 45 PRO CB C 32.175 0.000 1 216 45 46 VAL H H 8.293 0.001 1 217 45 46 VAL C C 176.374 0.000 1 218 45 46 VAL CA C 62.521 0.000 1 219 45 46 VAL CB C 32.866 0.000 1 220 45 46 VAL N N 120.702 0.041 1 221 46 47 GLU H H 8.494 0.000 1 222 46 47 GLU C C 176.013 0.000 1 223 46 47 GLU CA C 56.448 0.000 1 224 46 47 GLU CB C 30.406 0.000 1 225 46 47 GLU N N 125.164 0.019 1 226 47 48 ALA H H 8.376 0.000 1 227 47 48 ALA C C 177.313 0.000 1 228 47 48 ALA CA C 52.255 0.000 1 229 47 48 ALA CB C 19.306 0.000 1 230 47 48 ALA N N 125.962 0.008 1 231 48 49 ALA H H 8.317 0.000 1 232 48 49 ALA C C 177.766 0.000 1 233 48 49 ALA CA C 52.408 0.000 1 234 48 49 ALA CB C 19.332 0.000 1 235 48 49 ALA N N 124.057 0.005 1 236 49 50 GLU H H 8.384 0.000 1 237 49 50 GLU C C 176.403 0.000 1 238 49 50 GLU CA C 56.484 0.000 1 239 49 50 GLU CB C 30.532 0.000 1 240 49 50 GLU N N 120.383 0.017 1 241 50 51 GLU H H 8.418 0.001 1 242 50 51 GLU C C 175.916 0.000 1 243 50 51 GLU CA C 56.345 0.000 1 244 50 51 GLU CB C 30.607 0.000 1 245 50 51 GLU N N 122.821 0.043 1 246 51 52 LYS H H 8.382 0.001 1 247 51 52 LYS C C 176.150 0.000 1 248 51 52 LYS CA C 56.648 0.000 1 249 51 52 LYS CB C 33.595 0.000 1 250 51 52 LYS N N 124.373 0.034 1 251 52 53 THR H H 8.428 0.003 1 252 52 53 THR C C 173.990 0.000 1 253 52 53 THR CA C 61.715 0.000 1 254 52 53 THR CB C 69.972 0.000 1 255 52 53 THR N N 112.477 0.069 1 256 53 54 GLU H H 7.131 0.013 1 257 53 54 GLU C C 174.246 0.000 1 258 53 54 GLU CA C 55.149 0.000 1 259 53 54 GLU CB C 32.549 0.000 1 260 53 54 GLU N N 121.822 0.013 1 261 54 55 PHE H H 9.585 0.003 1 262 54 55 PHE C C 173.824 0.000 1 263 54 55 PHE CA C 57.845 0.000 1 264 54 55 PHE CB C 43.233 0.000 1 265 54 55 PHE N N 120.446 0.012 1 266 55 56 ASP H H 9.466 0.001 1 267 55 56 ASP C C 175.339 0.000 1 268 55 56 ASP CA C 52.272 0.000 1 269 55 56 ASP CB C 42.846 0.000 1 270 55 56 ASP N N 120.128 0.002 1 271 56 57 VAL H H 8.682 0.001 1 272 56 57 VAL C C 174.235 0.000 1 273 56 57 VAL CA C 61.842 0.000 1 274 56 57 VAL CB C 33.015 0.000 1 275 56 57 VAL N N 119.119 0.002 1 276 57 58 ILE H H 9.567 0.001 1 277 57 58 ILE C C 175.684 0.000 1 278 57 58 ILE CA C 59.451 0.000 1 279 57 58 ILE CB C 39.900 0.000 1 280 57 58 ILE N N 129.437 0.006 1 281 58 59 LEU H H 8.944 0.003 1 282 58 59 LEU C C 173.795 0.000 1 283 58 59 LEU CA C 54.343 0.000 1 284 58 59 LEU CB C 42.275 0.000 1 285 58 59 LEU N N 128.408 0.003 1 286 59 60 LYS H H 8.825 0.001 1 287 59 60 LYS C C 176.181 0.000 1 288 59 60 LYS CA C 57.906 0.000 1 289 59 60 LYS CB C 32.592 0.000 1 290 59 60 LYS N N 129.602 0.002 1 291 60 61 ALA H H 7.727 0.001 1 292 60 61 ALA C C 176.019 0.000 1 293 60 61 ALA CA C 51.923 0.000 1 294 60 61 ALA CB C 21.744 0.000 1 295 60 61 ALA N N 116.991 0.002 1 296 61 62 ALA H H 9.235 0.001 1 297 61 62 ALA C C 176.686 0.000 1 298 61 62 ALA CA C 53.806 0.000 1 299 61 62 ALA CB C 20.156 0.000 1 300 61 62 ALA N N 123.062 0.003 1 301 62 63 GLY H H 7.872 0.001 1 302 62 63 GLY C C 173.907 0.000 1 303 62 63 GLY CA C 44.609 0.000 1 304 62 63 GLY N N 101.589 0.002 1 305 63 64 ALA H H 8.482 0.000 1 306 63 64 ALA C C 178.621 0.000 1 307 63 64 ALA CA C 53.587 0.000 1 308 63 64 ALA CB C 19.797 0.000 1 309 63 64 ALA N N 121.079 0.004 1 310 64 65 ASN H H 9.632 0.001 1 311 64 65 ASN C C 174.681 0.000 1 312 64 65 ASN CA C 50.580 0.000 1 313 64 65 ASN CB C 37.442 0.000 1 314 64 65 ASN N N 121.289 0.006 1 315 65 66 LYS H H 8.002 0.005 1 316 65 66 LYS C C 178.143 0.000 1 317 65 66 LYS CA C 61.017 0.000 1 318 65 66 LYS CB C 32.624 0.000 1 319 65 66 LYS N N 121.388 0.013 1 320 66 67 VAL H H 8.233 0.001 1 321 66 67 VAL C C 178.291 0.000 1 322 66 67 VAL CA C 67.131 0.000 1 323 66 67 VAL CB C 31.593 0.000 1 324 66 67 VAL N N 117.175 0.005 1 325 67 68 ALA H H 7.388 0.000 1 326 67 68 ALA C C 181.227 0.000 1 327 67 68 ALA CA C 54.846 0.000 1 328 67 68 ALA CB C 18.777 0.000 1 329 67 68 ALA N N 122.108 0.007 1 330 68 69 VAL H H 7.947 0.000 1 331 68 69 VAL C C 177.419 0.000 1 332 68 69 VAL CA C 67.337 0.000 1 333 68 69 VAL CB C 31.926 0.000 1 334 68 69 VAL N N 120.877 0.006 1 335 69 70 ILE H H 8.801 0.001 1 336 69 70 ILE C C 177.770 0.000 1 337 69 70 ILE CA C 66.872 0.000 1 338 69 70 ILE CB C 37.959 0.000 1 339 69 70 ILE N N 121.632 0.005 1 340 70 71 LYS H H 7.802 0.002 1 341 70 71 LYS C C 179.358 0.000 1 342 70 71 LYS CA C 60.496 0.000 1 343 70 71 LYS CB C 32.429 0.000 1 344 70 71 LYS N N 118.809 0.004 1 345 71 72 ALA H H 7.986 0.001 1 346 71 72 ALA C C 180.811 0.000 1 347 71 72 ALA CA C 54.851 0.000 1 348 71 72 ALA CB C 18.070 0.000 1 349 71 72 ALA N N 122.826 0.003 1 350 72 73 VAL H H 8.994 0.002 1 351 72 73 VAL C C 180.073 0.000 1 352 72 73 VAL CA C 67.558 0.000 1 353 72 73 VAL CB C 31.685 0.000 1 354 72 73 VAL N N 119.708 0.006 1 355 73 74 ARG H H 8.819 0.001 1 356 73 74 ARG C C 179.471 0.000 1 357 73 74 ARG CA C 61.379 0.000 1 358 73 74 ARG CB C 29.957 0.000 1 359 73 74 ARG N N 123.199 0.009 1 360 74 75 GLY H H 8.275 0.001 1 361 74 75 GLY C C 175.096 0.000 1 362 74 75 GLY CA C 47.231 0.000 1 363 74 75 GLY N N 106.497 0.003 1 364 75 76 ALA H H 7.686 0.001 1 365 75 76 ALA C C 178.530 0.000 1 366 75 76 ALA CA C 53.401 0.000 1 367 75 76 ALA CB C 20.769 0.000 1 368 75 76 ALA N N 119.389 0.008 1 369 76 77 THR H H 7.711 0.001 1 370 76 77 THR C C 176.173 0.000 1 371 76 77 THR CA C 62.200 0.000 1 372 76 77 THR CB C 72.631 0.000 1 373 76 77 THR N N 103.399 0.003 1 374 77 78 GLY H H 8.385 0.000 1 375 77 78 GLY C C 174.435 0.000 1 376 77 78 GLY CA C 45.768 0.000 1 377 77 78 GLY N N 111.848 0.004 1 378 78 79 LEU H H 7.657 0.000 1 379 78 79 LEU C C 177.721 0.000 1 380 78 79 LEU CA C 55.351 0.000 1 381 78 79 LEU CB C 44.474 0.000 1 382 78 79 LEU N N 120.907 0.002 1 383 79 80 GLY H H 8.463 0.001 1 384 79 80 GLY C C 172.922 0.006 1 385 79 80 GLY CA C 44.472 0.009 1 386 79 80 GLY N N 106.630 0.007 1 387 80 81 LEU H H 8.473 0.003 1 388 80 81 LEU C C 178.081 0.003 1 389 80 81 LEU CA C 59.347 0.008 1 390 80 81 LEU CB C 41.867 0.002 1 391 80 81 LEU N N 120.069 0.011 1 392 81 82 LYS H H 8.409 0.003 1 393 81 82 LYS C C 178.288 0.024 1 394 81 82 LYS CA C 59.995 0.061 1 395 81 82 LYS CB C 32.140 0.005 1 396 81 82 LYS N N 118.382 0.008 1 397 82 83 GLU H H 8.534 0.007 1 398 82 83 GLU C C 179.704 0.012 1 399 82 83 GLU CA C 60.476 0.018 1 400 82 83 GLU CB C 29.618 0.008 1 401 82 83 GLU N N 118.102 0.054 1 402 83 84 ALA H H 8.731 0.000 1 403 83 84 ALA C C 178.272 0.010 1 404 83 84 ALA CA C 55.281 0.016 1 405 83 84 ALA CB C 19.544 0.003 1 406 83 84 ALA N N 122.522 0.005 1 407 84 85 LYS H H 8.444 0.001 1 408 84 85 LYS C C 178.161 0.019 1 409 84 85 LYS CA C 60.456 0.002 1 410 84 85 LYS CB C 32.333 0.001 1 411 84 85 LYS N N 118.764 0.012 1 412 85 86 ASP H H 8.213 0.001 1 413 85 86 ASP C C 178.266 0.021 1 414 85 86 ASP CA C 57.457 0.046 1 415 85 86 ASP CB C 40.164 0.015 1 416 85 86 ASP N N 118.486 0.005 1 417 86 87 LEU H H 7.567 0.000 1 418 86 87 LEU C C 178.476 0.017 1 419 86 87 LEU CA C 58.688 0.027 1 420 86 87 LEU CB C 42.430 0.018 1 421 86 87 LEU N N 120.744 0.005 1 422 87 88 VAL H H 7.782 0.001 1 423 87 88 VAL C C 178.733 0.014 1 424 87 88 VAL CA C 66.231 0.016 1 425 87 88 VAL CB C 31.564 0.015 1 426 87 88 VAL N N 115.819 0.006 1 427 88 89 GLU H H 8.260 0.001 1 428 88 89 GLU C C 177.727 0.013 1 429 88 89 GLU CA C 58.218 0.021 1 430 88 89 GLU CB C 29.488 0.008 1 431 88 89 GLU N N 117.544 0.013 1 432 89 90 CYS H H 7.626 0.001 1 433 89 90 CYS C C 172.971 0.002 1 434 89 90 CYS CA C 58.685 0.069 1 435 89 90 CYS CB C 27.404 0.016 1 436 89 90 CYS N N 116.846 0.003 1 437 90 91 ALA H H 6.932 0.001 1 438 90 91 ALA C C 175.524 0.000 1 439 90 91 ALA CA C 51.683 0.000 1 440 90 91 ALA CB C 16.533 0.000 1 441 90 91 ALA N N 122.652 0.003 1 442 91 92 PRO C C 175.384 0.000 1 443 91 92 PRO CA C 61.690 0.000 1 444 91 92 PRO CB C 34.899 0.000 1 445 92 93 ALA H H 8.432 0.002 1 446 92 93 ALA C C 175.495 0.017 1 447 92 93 ALA CA C 51.202 0.018 1 448 92 93 ALA CB C 22.852 0.002 1 449 92 93 ALA N N 125.365 0.036 1 450 93 94 ALA H H 8.813 0.001 1 451 93 94 ALA C C 176.434 0.008 1 452 93 94 ALA CA C 52.968 0.019 1 453 93 94 ALA CB C 17.824 0.011 1 454 93 94 ALA N N 124.392 0.006 1 455 94 95 LEU H H 9.034 0.000 1 456 94 95 LEU C C 176.164 0.000 1 457 94 95 LEU CA C 55.802 0.000 1 458 94 95 LEU CB C 44.609 0.000 1 459 94 95 LEU N N 122.800 0.003 1 460 95 96 LYS H H 7.331 0.001 1 461 95 96 LYS C C 174.584 0.000 1 462 95 96 LYS CA C 54.956 0.000 1 463 95 96 LYS CB C 37.771 0.000 1 464 95 96 LYS N N 113.843 0.003 1 465 96 97 GLU H H 8.665 0.000 1 466 96 97 GLU C C 176.227 0.000 1 467 96 97 GLU CA C 54.997 0.000 1 468 96 97 GLU CB C 33.199 0.000 1 469 96 97 GLU N N 121.918 0.006 1 470 97 98 GLY H H 8.591 0.001 1 471 97 98 GLY C C 175.385 0.000 1 472 97 98 GLY CA C 47.733 0.000 1 473 97 98 GLY N N 113.899 0.005 1 474 98 99 VAL H H 9.258 0.000 1 475 98 99 VAL C C 175.623 0.000 1 476 98 99 VAL CA C 59.635 0.000 1 477 98 99 VAL CB C 34.323 0.000 1 478 98 99 VAL N N 114.638 0.004 1 479 99 100 SER H H 8.985 0.002 1 480 99 100 SER C C 174.460 0.000 1 481 99 100 SER CA C 57.884 0.000 1 482 99 100 SER CB C 65.344 0.000 1 483 99 100 SER N N 116.027 0.001 1 484 100 101 LYS H H 9.154 0.000 1 485 100 101 LYS C C 178.405 0.000 1 486 100 101 LYS CA C 60.066 0.000 1 487 100 101 LYS CB C 32.330 0.000 1 488 100 101 LYS N N 121.891 0.004 1 489 101 102 ASP H H 8.390 0.000 1 490 101 102 ASP C C 179.375 0.000 1 491 101 102 ASP CA C 57.323 0.000 1 492 101 102 ASP CB C 40.315 0.000 1 493 101 102 ASP N N 116.268 0.002 1 494 102 103 ASP H H 7.839 0.001 1 495 102 103 ASP C C 179.118 0.000 1 496 102 103 ASP CA C 57.327 0.000 1 497 102 103 ASP CB C 40.080 0.000 1 498 102 103 ASP N N 122.223 0.001 1 499 103 104 ALA H H 8.787 0.001 1 500 103 104 ALA C C 178.943 0.000 1 501 103 104 ALA CA C 55.229 0.000 1 502 103 104 ALA CB C 18.219 0.000 1 503 103 104 ALA N N 123.784 0.003 1 504 104 105 GLU H H 8.309 0.001 1 505 104 105 GLU C C 179.164 0.000 1 506 104 105 GLU CA C 59.158 0.000 1 507 104 105 GLU CB C 29.147 0.000 1 508 104 105 GLU N N 116.527 0.003 1 509 105 106 ALA H H 7.807 0.001 1 510 105 106 ALA C C 180.951 0.000 1 511 105 106 ALA CA C 55.202 0.000 1 512 105 106 ALA CB C 18.085 0.000 1 513 105 106 ALA N N 122.008 0.009 1 514 106 107 LEU H H 7.818 0.000 1 515 106 107 LEU C C 177.806 0.000 1 516 106 107 LEU CA C 57.701 0.000 1 517 106 107 LEU CB C 41.787 0.000 1 518 106 107 LEU N N 120.980 0.005 1 519 107 108 LYS H H 8.429 0.001 1 520 107 108 LYS C C 177.249 0.000 1 521 107 108 LYS CA C 60.464 0.000 1 522 107 108 LYS CB C 33.008 0.000 1 523 107 108 LYS N N 119.536 0.009 1 524 108 109 LYS H H 8.073 0.000 1 525 108 109 LYS C C 178.855 0.000 1 526 108 109 LYS CA C 59.635 0.000 1 527 108 109 LYS CB C 32.652 0.000 1 528 108 109 LYS N N 117.456 0.003 1 529 109 110 ALA H H 7.635 0.000 1 530 109 110 ALA C C 180.899 0.000 1 531 109 110 ALA CA C 54.921 0.000 1 532 109 110 ALA CB C 17.994 0.000 1 533 109 110 ALA N N 120.168 0.001 1 534 110 111 LEU H H 8.161 0.000 1 535 110 111 LEU C C 179.403 0.000 1 536 110 111 LEU CA C 57.064 0.000 1 537 110 111 LEU CB C 41.399 0.000 1 538 110 111 LEU N N 118.027 0.008 1 539 111 112 GLU H H 8.896 0.001 1 540 111 112 GLU C C 171.888 0.000 1 541 111 112 GLU CA C 59.714 0.000 1 542 111 112 GLU CB C 28.827 0.000 1 543 111 112 GLU N N 120.955 0.004 1 544 112 113 GLU H H 8.300 0.000 1 545 112 113 GLU C C 177.651 0.000 1 546 112 113 GLU CA C 59.412 0.000 1 547 112 113 GLU CB C 29.135 0.000 1 548 112 113 GLU N N 122.064 0.006 1 549 113 114 ALA H H 7.037 0.001 1 550 113 114 ALA C C 176.812 0.000 1 551 113 114 ALA CA C 51.991 0.000 1 552 113 114 ALA CB C 19.022 0.000 1 553 113 114 ALA N N 118.853 0.002 1 554 114 115 GLY H H 7.783 0.001 1 555 114 115 GLY C C 174.056 0.000 1 556 114 115 GLY CA C 45.244 0.000 1 557 114 115 GLY N N 106.073 0.003 1 558 115 116 ALA H H 7.627 0.000 1 559 115 116 ALA C C 175.881 0.000 1 560 115 116 ALA CA C 51.417 0.000 1 561 115 116 ALA CB C 21.042 0.000 1 562 115 116 ALA N N 121.771 0.005 1 563 116 117 GLU H H 8.297 0.001 1 564 116 117 GLU C C 175.951 0.000 1 565 116 117 GLU CA C 55.259 0.000 1 566 116 117 GLU CB C 31.940 0.000 1 567 116 117 GLU N N 118.298 0.003 1 568 117 118 VAL H H 9.322 0.001 1 569 117 118 VAL C C 173.870 0.000 1 570 117 118 VAL CA C 60.065 0.000 1 571 117 118 VAL CB C 36.242 0.000 1 572 117 118 VAL N N 126.014 0.006 1 573 118 119 GLU H H 9.084 0.002 1 574 118 119 GLU C C 173.876 0.000 1 575 118 119 GLU CA C 54.824 0.000 1 576 118 119 GLU CB C 34.236 0.000 1 577 118 119 GLU N N 125.623 0.010 1 578 119 120 VAL H H 8.663 0.001 1 579 119 120 VAL C C 175.370 0.000 1 580 119 120 VAL CA C 61.585 0.000 1 581 119 120 VAL CB C 33.021 0.000 1 582 119 120 VAL N N 126.195 0.004 1 583 120 121 LYS H H 9.083 0.002 1 584 120 121 LYS C C 180.132 0.000 1 585 120 121 LYS CA C 57.183 0.000 1 586 120 121 LYS CB C 35.692 0.000 1 587 120 121 LYS N N 132.867 0.003 1 stop_ save_