data_26735 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LdcI Assocating Domain of RavA Backbone Assignment ; _BMRB_accession_number 26735 _BMRB_flat_file_name bmr26735.str _Entry_type original _Submission_date 2016-01-23 _Accession_date 2016-01-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Lysine decarboxylase inducible associating domain of Regulatory ATPase Variant A (LARA) backbone assignments, including amide nitrogen and proton, carbon alpha and beta, carbonyl carbon and detectable side chains carbons. Numbering is based on construct itself. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharpe Simon S.S. . 2 Houry 'Walid A.' W.A.H. . 3 Chan 'Sze Wah Samuel' S.W.S.C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 111 "13C chemical shifts" 359 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-09 update BMRB 'update entry citation' 2016-06-08 original author 'original release' stop_ _Original_release_date 2016-06-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mechanism of Amyloidogenesis of a Bacterial AAA+ Chaperone ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27265850 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chan 'Sze Wah Samuel' . . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1095 _Page_last 1109 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LARA3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LARA3 $LARA3 stop_ _System_molecular_weight 12609.5014 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LARA3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LARA3 _Molecular_mass 12609.5014 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; GHMQQSDKTALTVIRLGGIF SRRQQYQLPVNVTASTLTLL LQKPLKLHDMEVVHISFERS ALEQWLSKGGEIRGKLNGIG FAQKLNLEVDSAQHLVVRDV SLQGSTLALPGSSAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 GLN 5 5 GLN 6 6 SER 7 7 ASP 8 8 LYS 9 9 THR 10 10 ALA 11 11 LEU 12 12 THR 13 13 VAL 14 14 ILE 15 15 ARG 16 16 LEU 17 17 GLY 18 18 GLY 19 19 ILE 20 20 PHE 21 21 SER 22 22 ARG 23 23 ARG 24 24 GLN 25 25 GLN 26 26 TYR 27 27 GLN 28 28 LEU 29 29 PRO 30 30 VAL 31 31 ASN 32 32 VAL 33 33 THR 34 34 ALA 35 35 SER 36 36 THR 37 37 LEU 38 38 THR 39 39 LEU 40 40 LEU 41 41 LEU 42 42 GLN 43 43 LYS 44 44 PRO 45 45 LEU 46 46 LYS 47 47 LEU 48 48 HIS 49 49 ASP 50 50 MET 51 51 GLU 52 52 VAL 53 53 VAL 54 54 HIS 55 55 ILE 56 56 SER 57 57 PHE 58 58 GLU 59 59 ARG 60 60 SER 61 61 ALA 62 62 LEU 63 63 GLU 64 64 GLN 65 65 TRP 66 66 LEU 67 67 SER 68 68 LYS 69 69 GLY 70 70 GLY 71 71 GLU 72 72 ILE 73 73 ARG 74 74 GLY 75 75 LYS 76 76 LEU 77 77 ASN 78 78 GLY 79 79 ILE 80 80 GLY 81 81 PHE 82 82 ALA 83 83 GLN 84 84 LYS 85 85 LEU 86 86 ASN 87 87 LEU 88 88 GLU 89 89 VAL 90 90 ASP 91 91 SER 92 92 ALA 93 93 GLN 94 94 HIS 95 95 LEU 96 96 VAL 97 97 VAL 98 98 ARG 99 99 ASP 100 100 VAL 101 101 SER 102 102 LEU 103 103 GLN 104 104 GLY 105 105 SER 106 106 THR 107 107 LEU 108 108 ALA 109 109 LEU 110 110 PRO 111 111 GLY 112 112 SER 113 113 SER 114 114 ALA 115 115 GLU 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 _Variant _Gene_mnemonic _Details $LARA3 'Escherichia coli (strain K12)' 511693 Bacteria . Escherichia . K-12 MG1655 ravA 'LARA Domain of RavA protein' 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 $LARA3 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL2 (DE3)' p11 'LARA Domain of RavA protein' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_LARA _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LARA3 0.45 mM '[[U-95% 13C; U-95% 15N]]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task Aid stop_ _Details 'The CCPN NMR assignment and data analysis application' 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_COCBCA_(H[N[co[{CA|ca[C]}]]])_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'COCBCA (H[N[co[{CA|ca[C]}]]])' _Sample_label $LARA save_ save_CCCONH_(C_ccoNH.relayed)_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'CCCONH (C_ccoNH.relayed)' _Sample_label $LARA save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $LARA save_ save_CACO_(H[N[ca[CO]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'CACO (H[N[ca[CO]]])' _Sample_label $LARA save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $LARA save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $LARA save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $LARA save_ save_2D_1H-15N_HSQC/HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $LARA save_ ####################### # Sample conditions # ####################### save_Assignment _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.000 . mM pH 4.000 . pH pressure 1.000 . atm temperature 280.150 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details ; Backbone chemical shifts of the LARA domain of RavA from E.coli, including amide nitrogen and proton, carbonyl, carbon alpha and beta and detectable non-ambiguous side chain carbons. ; loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label 'COCBCA (H[N[co[{CA|ca[C]}]]])' 'CCCONH (C_ccoNH.relayed)' '3D HNCACB' 'CACO (H[N[ca[CO]]])' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '2D 1H-15N HSQC/HMQC' stop_ loop_ _Sample_label $LARA stop_ _Sample_conditions_label $Assignment _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LARA3 _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 1 1 GLY C C 169.690 . 1 2 1 1 GLY CA C 42.897 . 1 3 2 2 HIS H H 8.660 0.002 1 4 2 2 HIS C C 174.173 0.026 1 5 2 2 HIS CA C 55.195 0.039 1 6 2 2 HIS CB C 28.927 0.037 1 7 2 2 HIS N N 118.217 0.059 1 8 3 3 MET H H 8.487 0.004 1 9 3 3 MET C C 175.812 . 1 10 3 3 MET CA C 55.457 . 1 11 3 3 MET CB C 32.456 0.012 1 12 3 3 MET N N 123.210 0.132 1 13 4 4 GLN H H 8.427 0.001 1 14 4 4 GLN C C 175.861 0.04 1 15 4 4 GLN CA C 55.530 . 1 16 4 4 GLN CB C 29.185 . 1 17 4 4 GLN N N 122.889 0.035 1 18 5 5 GLN H H 8.416 . 1 19 5 5 GLN C C 175.821 . 1 20 5 5 GLN CA C 55.789 . 1 21 5 5 GLN CB C 29.249 . 1 22 5 5 GLN CG C 33.537 . 1 23 5 5 GLN N N 123.228 . 1 24 6 6 SER H H 8.285 0.001 1 25 6 6 SER C C 174.258 0.012 1 26 6 6 SER CA C 58.210 . 1 27 6 6 SER CB C 63.357 . 1 28 6 6 SER N N 117.540 0.128 1 29 7 7 ASP H H 8.292 0.002 1 30 7 7 ASP C C 175.983 0.021 1 31 7 7 ASP CA C 53.834 0.045 1 32 7 7 ASP CB C 39.788 0.014 1 33 7 7 ASP N N 122.944 0.002 1 34 8 8 LYS H H 8.048 0.002 1 35 8 8 LYS C C 176.499 0.009 1 36 8 8 LYS CA C 56.226 0.001 1 37 8 8 LYS CB C 32.618 0.086 1 38 8 8 LYS CG C 24.478 . 1 39 8 8 LYS N N 121.378 0.019 1 40 9 9 THR H H 7.897 0.002 1 41 9 9 THR C C 173.659 0.023 1 42 9 9 THR CA C 61.510 0.048 1 43 9 9 THR CB C 69.578 0.017 1 44 9 9 THR CG2 C 21.660 . 1 45 9 9 THR N N 113.741 0.122 1 46 10 10 ALA H H 7.773 0.003 1 47 10 10 ALA C C 176.867 0.02 1 48 10 10 ALA CA C 52.178 0.063 1 49 10 10 ALA CB C 17.517 0.04 1 50 10 10 ALA N N 126.731 0.151 1 51 11 11 LEU H H 7.880 0.003 1 52 11 11 LEU C C 175.888 0.033 1 53 11 11 LEU CA C 55.438 0.035 1 54 11 11 LEU CB C 41.948 0.003 1 55 11 11 LEU N N 124.279 0.164 1 56 12 12 THR H H 8.709 0.003 1 57 12 12 THR C C 174.888 0.014 1 58 12 12 THR CA C 61.388 0.036 1 59 12 12 THR CB C 69.421 0.033 1 60 12 12 THR CG2 C 21.245 . 1 61 12 12 THR N N 126.939 0.06 1 62 13 13 VAL H H 8.547 0.003 1 63 13 13 VAL C C 173.494 0.045 1 64 13 13 VAL CA C 60.411 0.046 1 65 13 13 VAL CB C 31.746 0.006 1 66 13 13 VAL N N 118.571 0.117 1 67 14 14 ILE H H 8.357 0.003 1 68 14 14 ILE C C 176.093 0.007 1 69 14 14 ILE CA C 59.151 0.052 1 70 14 14 ILE CB C 39.729 0.088 1 71 14 14 ILE N N 117.680 0.112 1 72 15 15 ARG H H 8.754 0.004 1 73 15 15 ARG C C 175.950 0.005 1 74 15 15 ARG CA C 56.774 0.062 1 75 15 15 ARG CB C 30.911 0.021 1 76 15 15 ARG N N 126.412 0.024 1 77 16 16 LEU H H 7.873 0.002 1 78 16 16 LEU C C 176.558 0.019 1 79 16 16 LEU CA C 54.467 0.028 1 80 16 16 LEU CB C 42.513 0.064 1 81 16 16 LEU N N 128.130 0.042 1 82 17 17 GLY H H 8.313 0.002 1 83 17 17 GLY C C 174.057 0.01 1 84 17 17 GLY CA C 44.644 0.025 1 85 17 17 GLY N N 111.323 0.014 1 86 18 18 GLY H H 7.939 0.002 1 87 18 18 GLY C C 174.056 . 1 88 18 18 GLY CA C 44.628 . 1 89 18 18 GLY N N 109.572 . 1 90 19 19 ILE H H 7.827 0.002 1 91 19 19 ILE C C 176.218 . 1 92 19 19 ILE CA C 61.671 0.008 1 93 19 19 ILE CB C 38.550 0.002 1 94 19 19 ILE CG1 C 26.663 . 1 95 19 19 ILE CG2 C 17.019 . 1 96 19 19 ILE CD1 C 13.032 . 1 97 19 19 ILE N N 118.852 0.084 1 98 20 20 PHE H H 8.217 0.003 1 99 20 20 PHE C C 175.531 0.014 1 100 20 20 PHE CA C 57.415 0.042 1 101 20 20 PHE CB C 38.612 . 1 102 20 20 PHE N N 123.029 0.008 1 103 21 21 SER H H 7.616 0.002 1 104 21 21 SER C C 174.306 . 1 105 21 21 SER CA C 58.096 0.01 1 106 21 21 SER CB C 63.596 0.058 1 107 21 21 SER N N 117.358 0.001 1 108 22 22 ARG H H 8.273 0.004 1 109 22 22 ARG C C 175.943 0.001 1 110 22 22 ARG CA C 56.646 0.064 1 111 22 22 ARG CB C 29.723 0.05 1 112 22 22 ARG CG C 27.035 . 1 113 22 22 ARG N N 121.852 0.187 1 114 23 23 ARG H H 7.788 0.001 1 115 23 23 ARG C C 175.236 0.016 1 116 23 23 ARG CA C 55.211 0.012 1 117 23 23 ARG CB C 30.525 0.012 1 118 23 23 ARG CG C 26.844 . 1 119 23 23 ARG CD C 42.922 . 1 120 23 23 ARG N N 120.234 0.102 1 121 24 24 GLN H H 8.328 0.003 1 122 24 24 GLN C C 174.146 0.026 1 123 24 24 GLN CA C 55.085 . 1 124 24 24 GLN CB C 28.270 0.067 1 125 24 24 GLN N N 124.038 0.032 1 126 25 25 GLN H H 7.615 0.002 1 127 25 25 GLN C C 174.264 . 1 128 25 25 GLN CA C 54.941 0.001 1 129 25 25 GLN CB C 32.269 0.055 1 130 25 25 GLN N N 121.962 0.115 1 131 26 26 TYR H H 7.617 0.001 1 132 26 26 TYR C C 173.224 0.027 1 133 26 26 TYR CA C 55.805 0.021 1 134 26 26 TYR CB C 43.272 0.001 1 135 26 26 TYR N N 120.107 0.014 1 136 27 27 GLN H H 8.922 0.003 1 137 27 27 GLN C C 174.264 0.036 1 138 27 27 GLN CA C 53.978 0.021 1 139 27 27 GLN CB C 32.622 0.056 1 140 27 27 GLN N N 115.285 0.1 1 141 28 28 LEU H H 8.778 0.006 1 142 28 28 LEU C C 175.864 . 1 143 28 28 LEU CA C 53.275 . 1 144 28 28 LEU CB C 40.897 . 1 145 28 28 LEU N N 122.136 0.039 1 146 29 29 PRO C C 177.497 . 1 147 29 29 PRO CA C 62.814 . 1 148 29 29 PRO CB C 31.878 . 1 149 30 30 VAL H H 8.213 0.004 1 150 30 30 VAL C C 175.877 0.008 1 151 30 30 VAL CA C 63.889 . 1 152 30 30 VAL CB C 31.649 . 1 153 30 30 VAL CG2 C 20.345 . 1 154 30 30 VAL N N 118.529 0.025 1 155 31 31 ASN H H 7.949 0.002 1 156 31 31 ASN C C 174.933 . 1 157 31 31 ASN CA C 52.945 0.035 1 158 31 31 ASN CB C 36.849 0.039 1 159 31 31 ASN N N 114.966 0.018 1 160 32 32 VAL H H 7.386 0.003 1 161 32 32 VAL C C 175.216 0.017 1 162 32 32 VAL CA C 61.999 0.015 1 163 32 32 VAL CB C 30.311 0.014 1 164 32 32 VAL CG1 C 22.979 . 2 165 32 32 VAL CG2 C 21.213 . 2 166 32 32 VAL N N 123.626 0.003 1 167 33 33 THR H H 7.811 0.003 1 168 33 33 THR C C 174.841 0.008 1 169 33 33 THR CA C 61.171 0.003 1 170 33 33 THR CB C 70.128 0.033 1 171 33 33 THR CG2 C 21.640 . 1 172 33 33 THR N N 115.742 0.111 1 173 34 34 ALA H H 7.803 0.003 1 174 34 34 ALA C C 176.340 0.008 1 175 34 34 ALA CA C 52.944 0.002 1 176 34 34 ALA CB C 19.252 0.006 1 177 34 34 ALA N N 128.507 0.066 1 178 35 35 SER H H 8.209 0.003 1 179 35 35 SER C C 176.015 . 1 180 35 35 SER CA C 61.286 0.002 1 181 35 35 SER CB C 62.720 0.039 1 182 35 35 SER N N 114.221 0.007 1 183 36 36 THR H H 7.680 0.002 1 184 36 36 THR C C 172.488 0.007 1 185 36 36 THR CA C 61.667 0.016 1 186 36 36 THR CB C 70.023 0.066 1 187 36 36 THR CG2 C 21.175 . 1 188 36 36 THR N N 118.509 0.013 1 189 37 37 LEU H H 9.066 0.001 1 190 37 37 LEU C C 174.954 0.032 1 191 37 37 LEU CA C 52.985 0.015 1 192 37 37 LEU CB C 44.458 0.011 1 193 37 37 LEU N N 127.057 0.003 1 194 38 38 THR H H 8.424 0.004 1 195 38 38 THR C C 172.985 0.025 1 196 38 38 THR CA C 62.470 0.044 1 197 38 38 THR CB C 68.416 0.018 1 198 38 38 THR CG2 C 21.505 . 1 199 38 38 THR N N 123.458 0.006 1 200 39 39 LEU H H 8.635 0.003 1 201 39 39 LEU C C 175.128 0.016 1 202 39 39 LEU CA C 52.462 0.013 1 203 39 39 LEU CB C 44.609 0.085 1 204 39 39 LEU N N 125.065 0.009 1 205 40 40 LEU H H 9.217 0.004 1 206 40 40 LEU C C 176.335 0.027 1 207 40 40 LEU CA C 53.667 0.005 1 208 40 40 LEU CB C 44.015 . 1 209 40 40 LEU N N 123.304 0.05 1 210 41 41 LEU H H 7.781 0.004 1 211 41 41 LEU C C 176.424 . 1 212 41 41 LEU CA C 57.114 0.074 1 213 41 41 LEU CB C 40.262 0.001 1 214 41 41 LEU N N 126.265 0.064 1 215 42 42 GLN H H 7.861 0.003 1 216 42 42 GLN C C 175.712 0.001 1 217 42 42 GLN CA C 58.792 0.031 1 218 42 42 GLN CB C 28.179 0.083 1 219 42 42 GLN N N 124.128 0.003 1 220 43 43 LYS H H 7.868 0.001 1 221 43 43 LYS C C 171.449 . 1 222 43 43 LYS CA C 52.390 . 1 223 43 43 LYS CB C 34.091 . 1 224 43 43 LYS N N 119.466 0.013 1 225 44 44 PRO C C 175.520 . 1 226 44 44 PRO CA C 63.664 . 1 227 44 44 PRO CB C 32.085 . 1 228 45 45 LEU H H 7.034 0.003 1 229 45 45 LEU C C 174.748 0.014 1 230 45 45 LEU CA C 52.391 0.037 1 231 45 45 LEU CB C 47.592 0.053 1 232 45 45 LEU N N 120.653 0.064 1 233 46 46 LYS H H 8.770 0.003 1 234 46 46 LYS C C 175.558 0.006 1 235 46 46 LYS CA C 54.547 0.014 1 236 46 46 LYS CB C 31.413 0.096 1 237 46 46 LYS N N 123.599 0.072 1 238 47 47 LEU H H 8.239 0.003 1 239 47 47 LEU C C 175.550 . 1 240 47 47 LEU CA C 52.939 0.005 1 241 47 47 LEU CB C 44.298 0.04 1 242 47 47 LEU N N 125.960 0.06 1 243 48 48 HIS H H 9.088 0.002 1 244 48 48 HIS C C 173.499 0.018 1 245 48 48 HIS CA C 56.149 0.027 1 246 48 48 HIS CB C 26.201 0.015 1 247 48 48 HIS N N 119.659 0.168 1 248 49 49 ASP H H 8.558 0.002 1 249 49 49 ASP C C 173.695 0.014 1 250 49 49 ASP CA C 55.310 0.023 1 251 49 49 ASP CB C 38.878 0.007 1 252 49 49 ASP N N 109.277 0.009 1 253 50 50 MET H H 7.646 0.002 1 254 50 50 MET C C 173.512 0.003 1 255 50 50 MET CA C 53.824 0.015 1 256 50 50 MET CB C 35.564 0.042 1 257 50 50 MET CG C 30.596 . 1 258 50 50 MET N N 119.021 0.125 1 259 51 51 GLU H H 8.538 0.003 1 260 51 51 GLU C C 175.297 0.002 1 261 51 51 GLU CA C 55.672 0.014 1 262 51 51 GLU CB C 27.138 0.043 1 263 51 51 GLU N N 123.099 0.089 1 264 52 52 VAL H H 9.239 0.003 1 265 52 52 VAL C C 173.486 0.009 1 266 52 52 VAL CA C 63.409 0.041 1 267 52 52 VAL CB C 31.693 0.027 1 268 52 52 VAL N N 132.545 0.007 1 269 53 53 VAL H H 8.851 0.003 1 270 53 53 VAL C C 176.737 . 1 271 53 53 VAL CA C 61.527 0.037 1 272 53 53 VAL CB C 33.380 0.027 1 273 53 53 VAL N N 121.019 0.019 1 274 54 54 HIS H H 7.679 0.003 1 275 54 54 HIS C C 172.380 0.049 1 276 54 54 HIS CA C 54.366 0.006 1 277 54 54 HIS CB C 32.049 0.025 1 278 54 54 HIS N N 115.878 0.002 1 279 55 55 ILE H H 8.860 0.004 1 280 55 55 ILE C C 174.113 . 1 281 55 55 ILE CA C 60.171 0.024 1 282 55 55 ILE CB C 42.954 0.083 1 283 55 55 ILE N N 120.063 0.03 1 284 56 56 SER H H 8.124 0.004 1 285 56 56 SER C C 172.163 0.041 1 286 56 56 SER CA C 55.526 0.004 1 287 56 56 SER CB C 65.195 0.085 1 288 56 56 SER N N 120.822 0.008 1 289 57 57 PHE H H 9.022 0.003 1 290 57 57 PHE C C 176.019 0.021 1 291 57 57 PHE CA C 55.897 0.01 1 292 57 57 PHE CB C 43.330 0.006 1 293 57 57 PHE N N 120.548 0.019 1 294 58 58 GLU H H 8.520 0.001 1 295 58 58 GLU C C 177.181 0.004 1 296 58 58 GLU CA C 55.691 0.006 1 297 58 58 GLU CB C 28.801 . 1 298 58 58 GLU N N 121.750 0.0 1 299 59 59 ARG H H 8.771 0.001 1 300 59 59 ARG C C 177.910 0.007 1 301 59 59 ARG CA C 60.989 0.007 1 302 59 59 ARG CB C 29.179 0.005 1 303 59 59 ARG N N 131.267 . 1 304 60 60 SER H H 8.960 0.004 1 305 60 60 SER C C 176.781 . 1 306 60 60 SER CA C 60.854 0.059 1 307 60 60 SER CB C 61.334 . 1 308 60 60 SER N N 112.738 0.061 1 309 61 61 ALA H H 6.755 0.002 1 310 61 61 ALA C C 180.597 0.032 1 311 61 61 ALA CA C 54.402 0.024 1 312 61 61 ALA CB C 18.676 0.067 1 313 61 61 ALA N N 125.245 0.029 1 314 62 62 LEU H H 7.758 0.007 1 315 62 62 LEU C C 177.672 . 1 316 62 62 LEU CA C 57.524 0.022 1 317 62 62 LEU CB C 41.898 0.035 1 318 62 62 LEU N N 121.804 0.137 1 319 63 63 GLU H H 8.861 0.003 1 320 63 63 GLU C C 179.397 0.003 1 321 63 63 GLU CA C 58.889 . 1 322 63 63 GLU CB C 28.725 . 1 323 63 63 GLU N N 119.193 0.003 1 324 64 64 GLN H H 7.832 0.001 1 325 64 64 GLN C C 177.491 0.01 1 326 64 64 GLN CA C 58.845 0.014 1 327 64 64 GLN CB C 28.191 0.027 1 328 64 64 GLN CG C 33.473 . 1 329 64 64 GLN N N 120.221 0.018 1 330 65 65 TRP H H 8.094 0.002 1 331 65 65 TRP C C 179.216 0.02 1 332 65 65 TRP CA C 61.436 0.007 1 333 65 65 TRP CB C 28.698 0.006 1 334 65 65 TRP N N 122.368 0.144 1 335 66 66 LEU H H 8.593 0.004 1 336 66 66 LEU C C 177.858 0.031 1 337 66 66 LEU CA C 57.387 0.027 1 338 66 66 LEU CB C 41.178 0.058 1 339 66 66 LEU N N 120.515 0.026 1 340 67 67 SER H H 7.263 0.005 1 341 67 67 SER C C 175.521 0.042 1 342 67 67 SER CA C 60.116 0.026 1 343 67 67 SER CB C 63.737 0.022 1 344 67 67 SER N N 112.377 0.081 1 345 68 68 LYS H H 8.274 0.014 1 346 68 68 LYS C C 177.343 0.004 1 347 68 68 LYS CA C 55.921 . 1 348 68 68 LYS CB C 34.446 . 1 349 68 68 LYS N N 117.502 0.118 1 350 69 69 GLY H H 8.359 0.001 1 351 69 69 GLY C C 173.282 0.029 1 352 69 69 GLY CA C 44.495 0.047 1 353 69 69 GLY N N 112.421 0.0 1 354 70 70 GLY H H 8.454 0.003 1 355 70 70 GLY C C 173.856 0.013 1 356 70 70 GLY CA C 43.970 0.015 1 357 70 70 GLY N N 109.823 0.081 1 358 71 71 GLU H H 8.508 0.002 1 359 71 71 GLU C C 175.378 0.016 1 360 71 71 GLU CA C 56.092 0.06 1 361 71 71 GLU CB C 30.771 0.067 1 362 71 71 GLU CG C 36.422 . 1 363 71 71 GLU N N 123.073 0.074 1 364 72 72 ILE H H 8.993 0.002 1 365 72 72 ILE C C 170.947 . 1 366 72 72 ILE CA C 56.890 0.006 1 367 72 72 ILE CB C 40.342 0.014 1 368 72 72 ILE N N 124.139 0.005 1 369 73 73 ARG H H 7.698 0.002 1 370 73 73 ARG C C 174.738 0.024 1 371 73 73 ARG CA C 52.583 0.006 1 372 73 73 ARG CB C 34.192 0.008 1 373 73 73 ARG N N 124.187 0.005 1 374 74 74 GLY H H 7.906 0.002 1 375 74 74 GLY C C 171.972 0.004 1 376 74 74 GLY CA C 44.152 0.003 1 377 74 74 GLY N N 103.753 0.017 1 378 75 75 LYS H H 8.531 0.002 1 379 75 75 LYS C C 177.324 0.001 1 380 75 75 LYS CA C 56.202 0.027 1 381 75 75 LYS CB C 32.513 0.049 1 382 75 75 LYS N N 120.782 0.045 1 383 76 76 LEU H H 9.038 0.003 1 384 76 76 LEU C C 176.219 0.032 1 385 76 76 LEU CA C 55.833 . 1 386 76 76 LEU CB C 38.858 . 1 387 76 76 LEU N N 130.609 . 1 388 77 77 ASN H H 8.781 0.004 1 389 77 77 ASN C C 174.221 0.001 1 390 77 77 ASN CA C 54.226 . 1 391 77 77 ASN CB C 36.473 0.017 1 392 77 77 ASN N N 120.636 0.007 1 393 78 78 GLY H H 7.361 0.002 1 394 78 78 GLY C C 172.958 0.012 1 395 78 78 GLY CA C 45.484 0.03 1 396 78 78 GLY N N 101.735 0.005 1 397 79 79 ILE H H 7.057 0.003 1 398 79 79 ILE C C 174.343 0.024 1 399 79 79 ILE CA C 59.440 0.017 1 400 79 79 ILE CB C 42.246 0.044 1 401 79 79 ILE N N 117.020 0.065 1 402 80 80 GLY H H 8.126 0.003 1 403 80 80 GLY C C 173.138 . 1 404 80 80 GLY CA C 44.415 0.021 1 405 80 80 GLY N N 108.160 0.061 1 406 81 81 PHE H H 8.210 0.001 1 407 81 81 PHE C C 176.957 0.007 1 408 81 81 PHE CA C 56.161 0.008 1 409 81 81 PHE CB C 39.668 0.053 1 410 81 81 PHE N N 118.898 0.101 1 411 82 82 ALA H H 8.891 0.001 1 412 82 82 ALA C C 176.384 0.007 1 413 82 82 ALA CA C 52.784 . 1 414 82 82 ALA CB C 17.762 0.014 1 415 82 82 ALA N N 128.326 0.036 1 416 83 83 GLN H H 8.415 0.002 1 417 83 83 GLN C C 174.801 0.052 1 418 83 83 GLN CA C 53.174 . 1 419 83 83 GLN CB C 31.216 . 1 420 83 83 GLN N N 123.045 0.136 1 421 84 84 LYS H H 8.680 0.002 1 422 84 84 LYS C C 176.248 0.007 1 423 84 84 LYS CA C 58.133 0.035 1 424 84 84 LYS CB C 32.522 0.082 1 425 84 84 LYS N N 121.371 0.019 1 426 85 85 LEU H H 8.086 0.003 1 427 85 85 LEU C C 175.241 0.025 1 428 85 85 LEU CA C 52.571 0.031 1 429 85 85 LEU CB C 45.554 0.088 1 430 85 85 LEU N N 124.592 0.018 1 431 86 86 ASN H H 9.303 0.004 1 432 86 86 ASN C C 172.738 0.051 1 433 86 86 ASN CA C 51.514 0.034 1 434 86 86 ASN CB C 37.014 0.029 1 435 86 86 ASN N N 121.936 0.015 1 436 87 87 LEU H H 7.535 0.002 1 437 87 87 LEU C C 175.020 0.015 1 438 87 87 LEU CA C 52.100 0.036 1 439 87 87 LEU CB C 46.155 0.034 1 440 87 87 LEU N N 125.901 0.006 1 441 88 88 GLU H H 8.532 0.003 1 442 88 88 GLU C C 173.330 0.012 1 443 88 88 GLU CA C 54.215 . 1 444 88 88 GLU CB C 32.786 . 1 445 88 88 GLU N N 121.434 0.007 1 446 89 89 VAL H H 8.383 0.01 1 447 89 89 VAL C C 176.836 0.008 1 448 89 89 VAL CA C 60.968 0.001 1 449 89 89 VAL CB C 31.336 . 1 450 89 89 VAL CG2 C 20.781 . 1 451 89 89 VAL N N 123.011 0.008 1 452 90 90 ASP H H 8.794 0.004 1 453 90 90 ASP C C 178.478 0.017 1 454 90 90 ASP CA C 52.338 0.064 1 455 90 90 ASP CB C 41.043 0.008 1 456 90 90 ASP N N 129.496 0.061 1 457 91 91 SER H H 8.119 0.001 1 458 91 91 SER C C 173.957 . 1 459 91 91 SER CA C 60.455 0.009 1 460 91 91 SER CB C 62.544 0.045 1 461 91 91 SER N N 113.211 0.019 1 462 92 92 ALA H H 7.706 0.003 1 463 92 92 ALA C C 175.065 . 1 464 92 92 ALA CA C 50.636 0.023 1 465 92 92 ALA CB C 18.049 0.002 1 466 92 92 ALA N N 125.719 0.012 1 467 93 93 GLN H H 7.755 0.002 1 468 93 93 GLN C C 173.415 0.021 1 469 93 93 GLN CA C 58.173 0.031 1 470 93 93 GLN CB C 24.404 0.044 1 471 93 93 GLN N N 110.571 0.012 1 472 94 94 HIS H H 7.952 0.003 1 473 94 94 HIS C C 173.504 0.008 1 474 94 94 HIS CA C 52.231 0.036 1 475 94 94 HIS CB C 28.636 0.076 1 476 94 94 HIS N N 114.963 0.003 1 477 95 95 LEU H H 9.603 0.003 1 478 95 95 LEU C C 174.770 0.015 1 479 95 95 LEU CA C 53.505 0.02 1 480 95 95 LEU CB C 43.773 0.008 1 481 95 95 LEU N N 122.562 0.026 1 482 96 96 VAL H H 8.652 0.003 1 483 96 96 VAL C C 175.166 0.031 1 484 96 96 VAL CA C 60.138 0.025 1 485 96 96 VAL CB C 35.122 0.063 1 486 96 96 VAL N N 124.174 0.147 1 487 97 97 VAL H H 8.478 0.002 1 488 97 97 VAL C C 172.862 0.01 1 489 97 97 VAL CA C 57.856 0.035 1 490 97 97 VAL CB C 34.428 0.037 1 491 97 97 VAL N N 126.800 0.048 1 492 98 98 ARG H H 7.870 0.002 1 493 98 98 ARG C C 176.195 0.029 1 494 98 98 ARG CA C 53.635 0.003 1 495 98 98 ARG CB C 33.977 0.018 1 496 98 98 ARG N N 122.714 0.0 1 497 99 99 ASP H H 8.109 0.004 1 498 99 99 ASP C C 179.027 0.022 1 499 99 99 ASP CA C 51.460 0.092 1 500 99 99 ASP CB C 41.573 0.084 1 501 99 99 ASP N N 120.949 0.018 1 502 100 100 VAL H H 7.969 0.004 1 503 100 100 VAL C C 176.728 0.022 1 504 100 100 VAL CA C 64.976 0.013 1 505 100 100 VAL CB C 31.488 0.004 1 506 100 100 VAL CG2 C 20.870 . 1 507 100 100 VAL N N 116.646 0.013 1 508 101 101 SER H H 7.791 0.005 1 509 101 101 SER C C 173.383 0.07 1 510 101 101 SER CA C 58.170 0.005 1 511 101 101 SER CB C 63.149 0.082 1 512 101 101 SER N N 117.971 0.003 1 513 102 102 LEU H H 8.017 0.003 1 514 102 102 LEU C C 176.703 0.009 1 515 102 102 LEU CA C 56.428 0.015 1 516 102 102 LEU CB C 37.354 0.011 1 517 102 102 LEU N N 115.545 0.022 1 518 103 103 GLN H H 8.227 0.002 1 519 103 103 GLN C C 175.442 0.016 1 520 103 103 GLN CA C 56.016 0.023 1 521 103 103 GLN CB C 28.311 0.073 1 522 103 103 GLN CG C 34.381 . 1 523 103 103 GLN N N 123.848 0.017 1 524 104 104 GLY H H 8.283 0.002 1 525 104 104 GLY C C 173.505 0.0 1 526 104 104 GLY CA C 44.151 0.007 1 527 104 104 GLY N N 109.870 0.081 1 528 105 105 SER H H 8.476 0.003 1 529 105 105 SER C C 174.534 0.009 1 530 105 105 SER CA C 56.282 0.021 1 531 105 105 SER CB C 65.312 0.015 1 532 105 105 SER N N 113.775 0.052 1 533 106 106 THR H H 8.472 0.002 1 534 106 106 THR C C 175.379 0.02 1 535 106 106 THR CA C 62.896 0.015 1 536 106 106 THR CB C 69.585 0.011 1 537 106 106 THR CG2 C 22.909 . 1 538 106 106 THR N N 122.434 0.026 1 539 107 107 LEU H H 7.934 0.002 1 540 107 107 LEU C C 176.086 0.007 1 541 107 107 LEU CA C 53.404 0.014 1 542 107 107 LEU CB C 43.560 0.062 1 543 107 107 LEU N N 123.020 0.016 1 544 108 108 ALA H H 9.316 0.003 1 545 108 108 ALA C C 175.731 0.007 1 546 108 108 ALA CA C 50.396 0.043 1 547 108 108 ALA CB C 23.267 0.041 1 548 108 108 ALA N N 125.982 0.015 1 549 109 109 LEU H H 8.617 0.003 1 550 109 109 LEU C C 174.744 . 1 551 109 109 LEU CA C 52.438 . 1 552 109 109 LEU CB C 41.828 . 1 553 109 109 LEU N N 122.533 0.005 1 554 110 110 PRO C C 177.100 . 1 555 110 110 PRO CA C 62.966 . 1 556 110 110 PRO CB C 31.831 . 1 557 110 110 PRO CG C 27.611 . 1 558 111 111 GLY H H 8.237 0.002 1 559 111 111 GLY C C 173.915 0.018 1 560 111 111 GLY CA C 44.904 0.013 1 561 111 111 GLY N N 110.022 0.098 1 562 112 112 SER H H 8.076 0.003 1 563 112 112 SER C C 174.500 0.009 1 564 112 112 SER CA C 58.063 . 1 565 112 112 SER CB C 63.699 0.009 1 566 112 112 SER N N 115.736 0.084 1 567 113 113 SER H H 8.216 0.0 1 568 113 113 SER C C 173.724 0.019 1 569 113 113 SER CA C 58.079 0.001 1 570 113 113 SER CB C 63.633 . 1 571 113 113 SER N N 118.168 0.01 1 572 114 114 ALA H H 8.117 0.002 1 573 114 114 ALA C C 176.536 0.025 1 574 114 114 ALA CA C 52.282 0.011 1 575 114 114 ALA CB C 19.165 0.034 1 576 114 114 ALA N N 126.648 0.007 1 577 115 115 GLU H H 7.771 0.004 1 578 115 115 GLU C C 180.065 . 1 579 115 115 GLU CA C 56.759 . 1 580 115 115 GLU CB C 29.802 . 1 581 115 115 GLU N N 124.312 0.018 1 stop_ save_