data_25327 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Bd0108 ; _BMRB_accession_number 25327 _BMRB_flat_file_name bmr25327.str _Entry_type original _Submission_date 2014-11-11 _Accession_date 2014-11-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Bd0108 from Bdellovibrio bacteriovorus' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prehna Gerd . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "13C chemical shifts" 271 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-17 original author . stop_ _Original_release_date 2014-12-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Lifestyle Switch Protein Bd0108 of Bdellovibrio bacteriovorus Is an Intrinsically Disordered Protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25514156 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prehna Gerd . . 2 Ramirez Benjamin E. . 3 Lovering Andrew L. . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 9 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e115390 _Page_last e115390 _Year 2014 _Details . loop_ _Keyword Bd0108 'Bdellovibrio bacteriovorus' 'intrinsically disordered protein' 'type IV pilus' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Bd0108 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Bd0108 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bd0108 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GSHMADENANRPVNPGEDPN EAFRSTPFEATTSALGDCRE CIAYRTGATTGKGSRRHDDT VSREIKGSSATPGGSEKAGT GRQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLY 2 20 SER 3 21 HIS 4 22 MET 5 23 ALA 6 24 ASP 7 25 GLU 8 26 ASN 9 27 ALA 10 28 ASN 11 29 ARG 12 30 PRO 13 31 VAL 14 32 ASN 15 33 PRO 16 34 GLY 17 35 GLU 18 36 ASP 19 37 PRO 20 38 ASN 21 39 GLU 22 40 ALA 23 41 PHE 24 42 ARG 25 43 SER 26 44 THR 27 45 PRO 28 46 PHE 29 47 GLU 30 48 ALA 31 49 THR 32 50 THR 33 51 SER 34 52 ALA 35 53 LEU 36 54 GLY 37 55 ASP 38 56 CYS 39 57 ARG 40 58 GLU 41 59 CYS 42 60 ILE 43 61 ALA 44 62 TYR 45 63 ARG 46 64 THR 47 65 GLY 48 66 ALA 49 67 THR 50 68 THR 51 69 GLY 52 70 LYS 53 71 GLY 54 72 SER 55 73 ARG 56 74 ARG 57 75 HIS 58 76 ASP 59 77 ASP 60 78 THR 61 79 VAL 62 80 SER 63 81 ARG 64 82 GLU 65 83 ILE 66 84 LYS 67 85 GLY 68 86 SER 69 87 SER 70 88 ALA 71 89 THR 72 90 PRO 73 91 GLY 74 92 GLY 75 93 SER 76 94 GLU 77 95 LYS 78 96 ALA 79 97 GLY 80 98 THR 81 99 GLY 82 100 ARG 83 101 GLN 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 $entity d-proteobacteria 959 Bacteria . Bdellovibrio bacteriovorus HD100 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 $entity 'recombinant technology' . Escherichia coli . pET26b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM Tris pH 7.0 100 mM NaCl 2 mM -ME' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 0.1 . M 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 water H 1 protons ppm 0.00 internal direct . . . 1.000000000 acetate C 13 'methyl protons' ppm 0.00 external indirect . . . 0.251449530 urea N 15 nitrogen ppm 0.00 external 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D HNHA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Bd0108 _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 20 2 SER C C 174.805 0.015 1 2 20 2 SER CA C 58.535 0.008 1 3 20 2 SER CB C 63.798 0 1 4 21 3 HIS H H 8.609 0.005 1 5 21 3 HIS HA H 4.273 0 1 6 21 3 HIS C C 176.618 0.037 1 7 21 3 HIS CA C 56.953 0.044 1 8 21 3 HIS CB C 29.805 0 1 9 21 3 HIS N N 123.045 0.028 1 10 22 4 MET H H 8.299 0.005 1 11 22 4 MET HA H 4.288 0 1 12 22 4 MET C C 176.438 0.017 1 13 22 4 MET CA C 56.467 0 1 14 22 4 MET CB C 32.892 0 1 15 22 4 MET N N 122.106 0.027 1 16 23 5 ALA C C 177.409 0.019 1 17 23 5 ALA CA C 52.74 0.073 1 18 23 5 ALA CB C 19.237 0 1 19 24 6 ASP H H 8.258 0.018 1 20 24 6 ASP HA H 4.562 0 1 21 24 6 ASP HB2 H 2.676 0 2 22 24 6 ASP HB3 H 2.676 0 2 23 24 6 ASP C C 176.827 0.003 1 24 24 6 ASP CA C 54.385 0.086 1 25 24 6 ASP CB C 41.175 0.009 1 26 24 6 ASP N N 119.658 0.092 1 27 25 7 GLU H H 8.542 0.005 1 28 25 7 GLU HA H 4.203 0 1 29 25 7 GLU HB2 H 2.096 0 2 30 25 7 GLU HB3 H 2.096 0 2 31 25 7 GLU C C 176.785 0.024 1 32 25 7 GLU CA C 57.456 0.016 1 33 25 7 GLU CB C 29.769 0.009 1 34 25 7 GLU CG C 36.176 0 1 35 25 7 GLU N N 122.279 0.028 1 36 26 8 ASN H H 8.447 0.004 1 37 26 8 ASN HA H 4.659 0.009 1 38 26 8 ASN HB2 H 2.786 0 2 39 26 8 ASN HB3 H 2.786 0 2 40 26 8 ASN HD21 H 7.7 0.001 2 41 26 8 ASN HD22 H 6.949 0.008 2 42 26 8 ASN C C 175.295 0.019 1 43 26 8 ASN CA C 53.605 0.005 1 44 26 8 ASN CB C 38.852 0 1 45 26 8 ASN N N 118.623 0.076 1 46 26 8 ASN ND2 N 113.692 0.044 1 47 27 9 ALA H H 8.023 0.014 1 48 27 9 ALA HA H 4.183 0 1 49 27 9 ALA HB H 1.395 0 2 50 27 9 ALA C C 177.501 0.012 1 51 27 9 ALA CA C 53.111 0.047 1 52 27 9 ALA CB C 19.13 0.007 1 53 27 9 ALA N N 123.569 0.043 1 54 28 10 ASN H H 8.294 0.008 1 55 28 10 ASN HA H 4.686 0 1 56 28 10 ASN HB2 H 2.758 0 2 57 28 10 ASN HB3 H 2.758 0 2 58 28 10 ASN HD21 H 7.598 0.002 2 59 28 10 ASN HD22 H 6.909 0.007 2 60 28 10 ASN C C 174.719 0.05 1 61 28 10 ASN CA C 53.078 0.013 1 62 28 10 ASN CB C 38.698 0.008 1 63 28 10 ASN N N 116.933 0.048 1 64 28 10 ASN ND2 N 113.151 0.059 1 65 29 11 ARG H H 8.015 0.012 1 66 29 11 ARG HA H 4.603 0.001 1 67 29 11 ARG HB3 H 1.722 0 2 68 29 11 ARG HD2 H 3.201 0 2 69 29 11 ARG HD3 H 3.201 0 2 70 29 11 ARG C C 173.926 0 1 71 29 11 ARG CA C 54.037 0.011 1 72 29 11 ARG CB C 30.151 0 1 73 29 11 ARG N N 122.168 0.032 1 74 30 12 PRO HA H 4.45 0 1 75 30 12 PRO C C 176.718 0.015 1 76 30 12 PRO CA C 63.045 0.121 1 77 30 12 PRO CB C 32.207 0 1 78 30 12 PRO CG C 27.385 0 1 79 30 12 PRO CD C 50.692 0 1 80 31 13 VAL H H 8.26 0.008 1 81 31 13 VAL HA H 4.042 0 1 82 31 13 VAL HB H 2.021 0 1 83 31 13 VAL HG1 H 0.934 0 2 84 31 13 VAL HG2 H 0.934 0 2 85 31 13 VAL C C 175.777 0.027 1 86 31 13 VAL CA C 62.28 0.11 1 87 31 13 VAL CB C 32.694 0.141 1 88 31 13 VAL CG1 C 21.021 0 2 89 31 13 VAL CG2 C 21.021 0 2 90 31 13 VAL N N 120.634 0.041 1 91 32 14 ASN H H 8.578 0.004 1 92 32 14 ASN HA H 5.001 0 1 93 32 14 ASN HB2 H 2.719 0 2 94 32 14 ASN HB3 H 2.719 0 2 95 32 14 ASN HD21 H 7.703 0.002 2 96 32 14 ASN HD22 H 6.949 0.01 2 97 32 14 ASN C C 173.352 0 1 98 32 14 ASN CA C 51.055 0.054 1 99 32 14 ASN CB C 38.703 0 1 100 32 14 ASN N N 123.597 0.026 1 101 32 14 ASN ND2 N 113.693 0.065 1 102 33 15 PRO HA H 4.351 0 1 103 33 15 PRO HB3 H 2.012 0 2 104 33 15 PRO C C 177.387 0.019 1 105 33 15 PRO CA C 63.821 0.089 1 106 33 15 PRO CB C 32.062 0.109 1 107 33 15 PRO CG C 27.359 0 1 108 33 15 PRO CD C 50.86 0 1 109 34 16 GLY H H 8.466 0.004 1 110 34 16 GLY HA2 H 3.913 0.016 2 111 34 16 GLY C C 174.022 0.025 1 112 34 16 GLY CA C 45.234 0.025 1 113 34 16 GLY N N 109.288 0.037 1 114 35 17 GLU H H 7.971 0.006 1 115 35 17 GLU HA H 4.293 0.001 1 116 35 17 GLU HB2 H 2.15 0 2 117 35 17 GLU HB3 H 1.938 0 2 118 35 17 GLU C C 175.877 0.017 1 119 35 17 GLU CA C 56.12 0.057 1 120 35 17 GLU CB C 30.767 0.011 1 121 35 17 GLU CG C 36.359 0 1 122 35 17 GLU N N 120.129 0.038 1 123 36 18 ASP H H 8.479 0.006 1 124 36 18 ASP HA H 4.875 0 1 125 36 18 ASP HB2 H 2.806 0 2 126 36 18 ASP HB3 H 2.588 0 2 127 36 18 ASP C C 175.526 0 1 128 36 18 ASP CA C 51.844 0.011 1 129 36 18 ASP CB C 41.606 0 1 130 36 18 ASP N N 123.364 0.057 1 131 37 19 PRO HA H 4.401 0 1 132 37 19 PRO HB3 H 1.979 0 2 133 37 19 PRO HD2 H 3.873 0 2 134 37 19 PRO C C 177.288 0 1 135 37 19 PRO CA C 63.945 0.068 1 136 37 19 PRO CB C 32.276 0.086 1 137 37 19 PRO CG C 27.259 0 1 138 37 19 PRO CD C 51.106 0 1 139 38 20 ASN H H 8.557 0.005 1 140 38 20 ASN HA H 4.665 0.009 1 141 38 20 ASN HB2 H 2.796 0 2 142 38 20 ASN HB3 H 2.796 0 2 143 38 20 ASN HD21 H 7.838 0.004 2 144 38 20 ASN HD22 H 6.959 0.008 2 145 38 20 ASN C C 175.77 0.039 1 146 38 20 ASN CA C 53.807 0.068 1 147 38 20 ASN CB C 38.79 0.026 1 148 38 20 ASN N N 117.348 0.04 1 149 38 20 ASN ND2 N 114.23 0.078 1 150 39 21 GLU H H 8.002 0.008 1 151 39 21 GLU HA H 4.141 0.007 1 152 39 21 GLU HB2 H 2.238 0 2 153 39 21 GLU HB3 H 2.042 0.047 2 154 39 21 GLU C C 176.609 0.043 1 155 39 21 GLU CA C 57.215 0.039 1 156 39 21 GLU CB C 29.969 0 1 157 39 21 GLU CG C 36.096 0 1 158 39 21 GLU N N 121.037 0.032 1 159 40 22 ALA H H 8.097 0.005 1 160 40 22 ALA HA H 4.161 0 1 161 40 22 ALA HB H 1.238 0 2 162 40 22 ALA C C 177.809 0.012 1 163 40 22 ALA CA C 53.114 0.011 1 164 40 22 ALA CB C 18.819 0.055 1 165 40 22 ALA N N 123.481 0.02 1 166 41 23 PHE H H 7.974 0.005 1 167 41 23 PHE HA H 4.585 0.004 1 168 41 23 PHE HB2 H 3.085 0 2 169 41 23 PHE HB3 H 3.085 0 2 170 41 23 PHE HD2 H 7.238 0 2 171 41 23 PHE C C 175.697 0.034 1 172 41 23 PHE CA C 57.752 0.043 1 173 41 23 PHE CB C 39.062 0.02 1 174 41 23 PHE N N 118.013 0.025 1 175 42 24 ARG H H 7.909 0.006 1 176 42 24 ARG HA H 4.32 0 1 177 42 24 ARG HG2 H 1.693 0 2 178 42 24 ARG HG3 H 1.693 0 2 179 42 24 ARG HD2 H 3.155 0 2 180 42 24 ARG HD3 H 3.155 0 2 181 42 24 ARG C C 175.894 0.041 1 182 42 24 ARG CA C 56.154 0.079 1 183 42 24 ARG CB C 31.031 0 1 184 42 24 ARG CD C 43.42 0 1 185 42 24 ARG N N 122.298 0.046 1 186 43 25 SER H H 8.311 0.014 1 187 43 25 SER HA H 4.675 0.012 1 188 43 25 SER HB2 H 3.795 0 2 189 43 25 SER C C 174.175 0.082 1 190 43 25 SER CA C 58.383 0.043 1 191 43 25 SER CB C 63.867 0 1 192 43 25 SER N N 116.985 0.059 1 193 44 26 THR H H 8.111 0.003 1 194 44 26 THR HA H 4.623 0.011 1 195 44 26 THR HB H 4.483 0 1 196 44 26 THR HG2 H 1.169 0 2 197 44 26 THR C C 172.857 0 1 198 44 26 THR CA C 59.791 0.071 1 199 44 26 THR CB C 69.627 0 1 200 44 26 THR N N 117.678 0.022 1 201 45 27 PRO HA H 4.376 0 1 202 45 27 PRO HB2 H 2.186 0 2 203 45 27 PRO HB3 H 2.186 0 2 204 45 27 PRO HG2 H 1.814 0 2 205 45 27 PRO HG3 H 1.814 0 2 206 45 27 PRO C C 176.652 0 1 207 45 27 PRO CA C 63.317 0 1 208 45 27 PRO CB C 32.113 0 1 209 45 27 PRO CG C 27.374 0 1 210 45 27 PRO CD C 51.004 0 1 211 46 28 PHE H H 8.227 0.008 1 212 46 28 PHE HA H 4.549 0 1 213 46 28 PHE HB2 H 3.048 0 2 214 46 28 PHE HB3 H 3.048 0 2 215 46 28 PHE C C 175.628 0.038 1 216 46 28 PHE CA C 58.15 0.091 1 217 46 28 PHE CB C 39.565 0.058 1 218 46 28 PHE N N 120.506 0.036 1 219 47 29 GLU H H 8.226 0.006 1 220 47 29 GLU HA H 4.174 0.002 1 221 47 29 GLU C C 175.618 0.016 1 222 47 29 GLU CA C 56.29 0.054 1 223 47 29 GLU CB C 30.562 0.003 1 224 47 29 GLU CG C 36.203 0 1 225 47 29 GLU N N 122.883 0.06 1 226 48 30 ALA H H 8.277 0.009 1 227 48 30 ALA HA H 4.324 0 1 228 48 30 ALA HB H 1.37 0 2 229 48 30 ALA C C 178.029 0.034 1 230 48 30 ALA CA C 52.717 0.063 1 231 48 30 ALA CB C 19.252 0.023 1 232 48 30 ALA N N 125.407 0.041 1 233 49 31 THR H H 8.147 0.004 1 234 49 31 THR HA H 4.383 0 1 235 49 31 THR HG2 H 1.196 0 2 236 49 31 THR C C 174.93 0.003 1 237 49 31 THR CA C 61.977 0.083 1 238 49 31 THR CB C 69.707 0 1 239 49 31 THR CG2 C 21.623 0 2 240 49 31 THR N N 113.042 0.029 1 241 50 32 THR H H 8.115 0.004 1 242 50 32 THR HA H 4.351 0.023 1 243 50 32 THR C C 174.708 0.033 1 244 50 32 THR CA C 61.959 0.086 1 245 50 32 THR CB C 69.702 0.05 1 246 50 32 THR CG2 C 21.601 0 2 247 50 32 THR N N 115.703 0.029 1 248 51 33 SER H H 8.299 0.006 1 249 51 33 SER HA H 4.338 0 1 250 51 33 SER HB3 H 3.791 0 2 251 51 33 SER C C 174.421 0.067 1 252 51 33 SER CA C 58.496 0.074 1 253 51 33 SER CB C 63.88 0.048 1 254 51 33 SER N N 118.119 0.052 1 255 52 34 ALA H H 8.368 0.006 1 256 52 34 ALA HA H 4.34 0 1 257 52 34 ALA HB H 1.378 0 2 258 52 34 ALA C C 177.724 0.03 1 259 52 34 ALA CA C 52.724 0.049 1 260 52 34 ALA CB C 19.186 0.047 1 261 52 34 ALA N N 126.212 0.022 1 262 53 35 LEU H H 8.139 0.004 1 263 53 35 LEU HA H 4.324 0 1 264 53 35 LEU HB2 H 1.635 0 2 265 53 35 LEU HB3 H 1.635 0 2 266 53 35 LEU HG H 1.635 0 1 267 53 35 LEU HD2 H 0.853 0 2 268 53 35 LEU C C 177.98 0.047 1 269 53 35 LEU CA C 55.434 0.034 1 270 53 35 LEU CB C 42.185 0.081 1 271 53 35 LEU CG C 27.012 0 1 272 53 35 LEU CD1 C 25.119 0 2 273 53 35 LEU CD2 C 23.343 0 2 274 53 35 LEU N N 120.641 0.049 1 275 54 36 GLY H H 8.231 0.005 1 276 54 36 GLY HA2 H 3.926 0.008 2 277 54 36 GLY C C 173.782 0.013 1 278 54 36 GLY CA C 45.385 0.042 1 279 54 36 GLY N N 108.819 0.017 1 280 55 37 ASP H H 8.177 0.005 1 281 55 37 ASP HA H 4.579 0 1 282 55 37 ASP HB2 H 2.748 0 2 283 55 37 ASP HB3 H 2.748 0 2 284 55 37 ASP C C 175.625 0 1 285 55 37 ASP CA C 54.204 0 1 286 55 37 ASP CB C 41.147 0 1 287 55 37 ASP N N 120.078 0.044 1 288 57 39 ARG C C 177.975 0.03 1 289 57 39 ARG CA C 58.868 0.015 1 290 57 39 ARG CB C 30.056 0 1 291 57 39 ARG CG C 26.169 0 1 292 57 39 ARG CD C 43.109 0 1 293 58 40 GLU H H 9.063 0.004 1 294 58 40 GLU HA H 4.258 0.021 1 295 58 40 GLU HB2 H 2.136 0.017 2 296 58 40 GLU HB3 H 1.884 0 2 297 58 40 GLU C C 176.37 0.002 1 298 58 40 GLU CA C 57.087 0.074 1 299 58 40 GLU CB C 28.646 0.038 1 300 58 40 GLU CG C 36.495 0 1 301 58 40 GLU N N 118.081 0.027 1 302 59 41 CYS H H 7.926 0.009 1 303 59 41 CYS HA H 4.549 0 1 304 59 41 CYS HB2 H 3.372 0 2 305 59 41 CYS C C 174.732 0.025 1 306 59 41 CYS CA C 60.076 0.078 1 307 59 41 CYS CB C 37.464 0 1 308 59 41 CYS N N 118.556 0.019 1 309 60 42 ILE H H 7.926 0.006 1 310 60 42 ILE HA H 4.027 0.029 1 311 60 42 ILE HB H 1.748 0 1 312 60 42 ILE HG12 H 1.429 0 2 313 60 42 ILE HG13 H 1.202 0 2 314 60 42 ILE HD1 H 0.852 0 3 315 60 42 ILE C C 176.173 0.012 1 316 60 42 ILE CA C 61.898 0.069 1 317 60 42 ILE CB C 38.515 0.066 1 318 60 42 ILE CG2 C 17.479 0 2 319 60 42 ILE CD1 C 12.996 0 2 320 60 42 ILE N N 120.102 0.028 1 321 61 43 ALA H H 8.121 0.003 1 322 61 43 ALA HA H 4.239 0 1 323 61 43 ALA HB H 1.312 0.005 2 324 61 43 ALA C C 177.604 0.019 1 325 61 43 ALA CA C 52.909 0.026 1 326 61 43 ALA CB C 18.981 0.026 1 327 61 43 ALA N N 126.162 0.028 1 328 62 44 TYR H H 7.947 0.005 1 329 62 44 TYR HA H 4.545 0.028 1 330 62 44 TYR HB2 H 3.065 0 2 331 62 44 TYR HB3 H 3.065 0 2 332 62 44 TYR HD1 H 7.072 0 3 333 62 44 TYR C C 176.046 0.019 1 334 62 44 TYR CA C 58.317 0.09 1 335 62 44 TYR CB C 38.581 0.016 1 336 62 44 TYR N N 118.817 0.033 1 337 63 45 ARG H H 8.063 0.005 1 338 63 45 ARG HA H 4.345 0.034 1 339 63 45 ARG HB3 H 1.815 0 2 340 63 45 ARG HG2 H 1.683 0 2 341 63 45 ARG HG3 H 1.667 0 2 342 63 45 ARG HD2 H 3.033 0 2 343 63 45 ARG HD3 H 2.988 0 2 344 63 45 ARG C C 176.317 0.026 1 345 63 45 ARG CA C 56.325 0.051 1 346 63 45 ARG CB C 30.954 0.004 1 347 63 45 ARG CD C 43.432 0 1 348 63 45 ARG N N 121.952 0.033 1 349 64 46 THR H H 8.116 0.004 1 350 64 46 THR HA H 4.621 0 1 351 64 46 THR C C 175.178 0.012 1 352 64 46 THR CA C 62.178 0.092 1 353 64 46 THR CB C 69.682 0 1 354 64 46 THR CG2 C 21.592 0 2 355 64 46 THR N N 114.418 0.064 1 356 65 47 GLY H H 8.37 0.011 1 357 65 47 GLY HA2 H 3.904 0.028 2 358 65 47 GLY C C 173.95 0.036 1 359 65 47 GLY CA C 45.37 0.031 1 360 65 47 GLY N N 111.227 0.039 1 361 66 48 ALA H H 8.171 0.005 1 362 66 48 ALA HA H 4.45 0 1 363 66 48 ALA HB H 1.398 0.022 2 364 66 48 ALA C C 178.183 0 1 365 66 48 ALA CA C 52.747 0.061 1 366 66 48 ALA CB C 19.521 0.056 1 367 66 48 ALA N N 123.696 0.033 1 368 68 50 THR C C 175.137 0 1 369 68 50 THR CA C 61.795 0 1 370 68 50 THR CB C 69.926 0 1 371 68 50 THR CG2 C 21.57 0 2 372 69 51 GLY H H 8.43 0.012 1 373 69 51 GLY HA2 H 3.936 0 2 374 69 51 GLY C C 175.803 0 1 375 69 51 GLY CA C 45.465 0 1 376 69 51 GLY N N 111.107 0.123 1 377 70 52 LYS H H 8.136 0.01 1 378 70 52 LYS HA H 4.24 0.029 1 379 70 52 LYS HB2 H 2.045 0 2 380 70 52 LYS C C 175.697 0 1 381 70 52 LYS CA C 56.239 0 1 382 70 52 LYS CB C 30.713 0 1 383 70 52 LYS N N 122.621 0.06 1 384 73 55 ARG C C 176.124 0 1 385 73 55 ARG CA C 56.12 0 1 386 73 55 ARG CB C 30.891 0 1 387 73 55 ARG CG C 25.941 0 1 388 73 55 ARG CD C 43.362 0 1 389 74 56 ARG H H 8.404 0.009 1 390 74 56 ARG HA H 4.314 0 1 391 74 56 ARG HB3 H 1.728 0 2 392 74 56 ARG C C 176.201 0 1 393 74 56 ARG CA C 56.28 0.153 1 394 74 56 ARG CB C 30.984 0 1 395 74 56 ARG N N 122.625 0.051 1 396 76 58 ASP H H 8.238 0.01 1 397 76 58 ASP HA H 4.024 0 1 398 76 58 ASP C C 175.93 0.112 1 399 76 58 ASP CA C 54.148 0.046 1 400 76 58 ASP CB C 40.998 0 1 401 76 58 ASP N N 121.547 0.025 1 402 77 59 ASP H H 8.34 0.009 1 403 77 59 ASP HA H 4.657 0.012 1 404 77 59 ASP HB2 H 2.683 0 2 405 77 59 ASP HB3 H 2.683 0 2 406 77 59 ASP C C 176.745 0.003 1 407 77 59 ASP CA C 54.561 0.098 1 408 77 59 ASP CB C 41.033 0.016 1 409 77 59 ASP N N 121.338 0.035 1 410 78 60 THR H H 8.217 0.006 1 411 78 60 THR HA H 4.272 0.024 1 412 78 60 THR HG2 H 1.185 0 2 413 78 60 THR C C 175.01 0.008 1 414 78 60 THR CA C 62.74 0.052 1 415 78 60 THR CB C 69.55 0.015 1 416 78 60 THR CG2 C 21.748 0 2 417 78 60 THR N N 114.109 0.017 1 418 79 61 VAL H H 7.97 0.004 1 419 79 61 VAL HA H 4.087 0.012 1 420 79 61 VAL HB H 2.067 0 1 421 79 61 VAL HG1 H 0.941 0 2 422 79 61 VAL HG2 H 0.941 0 2 423 79 61 VAL C C 176.351 0.037 1 424 79 61 VAL CA C 62.661 0.027 1 425 79 61 VAL CB C 32.714 0.04 1 426 79 61 VAL CG1 C 21.012 0 2 427 79 61 VAL CG2 C 21.012 0 2 428 79 61 VAL N N 122.003 0.026 1 429 80 62 SER H H 8.345 0.004 1 430 80 62 SER HA H 4.41 0 1 431 80 62 SER HB2 H 3.919 0 2 432 80 62 SER C C 174.715 0.013 1 433 80 62 SER CA C 58.507 0.034 1 434 80 62 SER CB C 63.675 0.096 1 435 80 62 SER N N 119.187 0.039 1 436 81 63 ARG H H 8.347 0.004 1 437 81 63 ARG HA H 4.312 0.024 1 438 81 63 ARG HB2 H 1.839 0 2 439 81 63 ARG HB3 H 1.839 0 2 440 81 63 ARG C C 176.163 0.038 1 441 81 63 ARG CA C 56.302 0.099 1 442 81 63 ARG CB C 30.863 0.012 1 443 81 63 ARG CD C 43.345 0 1 444 81 63 ARG N N 123.285 0.024 1 445 82 64 GLU H H 8.323 0.007 2 446 82 64 GLU HA H 4.285 0.026 1 447 82 64 GLU HB2 H 2.06 0 2 448 82 64 GLU HB3 H 2.06 0 2 449 82 64 GLU C C 176.356 0.002 1 450 82 64 GLU CA C 56.561 0.095 1 451 82 64 GLU CB C 30.29 0.045 1 452 82 64 GLU CG C 36.218 0 1 453 82 64 GLU N N 121.708 0.044 1 454 83 65 ILE H H 8.239 0.005 1 455 83 65 ILE HA H 4.16 0.016 1 456 83 65 ILE HB H 1.944 0 1 457 83 65 ILE HG12 H 1.528 0 2 458 83 65 ILE HG2 H 1.046 0.027 2 459 83 65 ILE HD1 H 0.853 0.006 3 460 83 65 ILE C C 176.347 0.031 1 461 83 65 ILE CA C 61.073 0.038 1 462 83 65 ILE CB C 38.442 0.069 1 463 83 65 ILE CG1 C 27.309 0 2 464 83 65 ILE CG2 C 17.503 0 2 465 83 65 ILE CD1 C 12.687 0 2 466 83 65 ILE N N 123.107 0.027 1 467 84 66 LYS H H 8.45 0.004 1 468 84 66 LYS HA H 4.326 0 1 469 84 66 LYS HB2 H 1.697 0 2 470 84 66 LYS HB3 H 1.697 0 2 471 84 66 LYS C C 177.032 0.018 1 472 84 66 LYS CA C 56.5 0.096 1 473 84 66 LYS CB C 33.015 0.024 1 474 84 66 LYS CG C 24.788 0 1 475 84 66 LYS CD C 29.069 0 1 476 84 66 LYS CE C 42.097 0 1 477 84 66 LYS N N 126.153 0.034 1 478 85 67 GLY H H 8.447 0.008 2 479 85 67 GLY HA2 H 3.932 0 2 480 85 67 GLY HA3 H 3.953 0 2 481 85 67 GLY C C 174.114 0 1 482 85 67 GLY CA C 45.295 0.019 1 483 85 67 GLY N N 110.489 0.052 1 484 86 68 SER C C 173.359 0 1 485 86 68 SER CA C 58.073 0.083 1 486 86 68 SER CB C 63.954 0 1 487 87 69 SER H H 7.98 0.006 2 488 87 69 SER HA H 4.314 0.011 1 489 87 69 SER C C 172.759 0 1 490 87 69 SER CA C 58.999 0.092 1 491 87 69 SER CB C 64.241 0 1 492 87 69 SER N N 115.471 0.021 1 493 88 70 ALA C C 177.574 0.003 1 494 88 70 ALA CA C 52.515 0.066 1 495 88 70 ALA CB C 19.391 0.104 1 496 89 71 THR H H 8.18 0.004 1 497 89 71 THR HA H 4.609 0.018 1 498 89 71 THR HG2 H 1.212 0 2 499 89 71 THR C C 173.038 0 1 500 89 71 THR CA C 59.714 0.07 1 501 89 71 THR CB C 69.646 0 1 502 89 71 THR N N 115.825 0.028 1 503 90 72 PRO C C 177.613 0.009 1 504 90 72 PRO CA C 63.725 0.088 1 505 90 72 PRO CB C 32.269 0 1 506 90 72 PRO CG C 27.525 0 1 507 90 72 PRO CD C 51.198 0 1 508 91 73 GLY H H 8.566 0.005 1 509 91 73 GLY HA2 H 3.939 0.014 2 510 91 73 GLY C C 174.846 0.001 1 511 91 73 GLY CA C 45.359 0.043 1 512 91 73 GLY N N 109.934 0.028 1 513 92 74 GLY H H 8.323 0.006 1 514 92 74 GLY HA2 H 4.011 0.022 2 515 92 74 GLY C C 174.494 0.026 1 516 92 74 GLY CA C 45.367 0.038 1 517 92 74 GLY N N 109.069 0.065 1 518 93 75 SER H H 8.308 0.005 1 519 93 75 SER HB2 H 3.849 0 2 520 93 75 SER HB3 H 3.849 0 2 521 93 75 SER C C 174.673 0 1 522 93 75 SER CA C 58.507 0.016 1 523 93 75 SER CB C 63.871 0 1 524 93 75 SER N N 115.659 0.027 1 525 94 76 GLU C C 177.068 0.027 1 526 94 76 GLU CA C 54.951 0.012 1 527 94 76 GLU CB C 31.371 0 1 528 94 76 GLU CG C 32.353 0 1 529 95 77 LYS H H 8.341 0.005 1 530 95 77 LYS HA H 4.341 0 1 531 95 77 LYS HB2 H 2.019 0 2 532 95 77 LYS HB3 H 2.019 0 2 533 95 77 LYS C C 175.597 0.01 1 534 95 77 LYS CA C 54.944 0.021 1 535 95 77 LYS CB C 32.823 0 1 536 95 77 LYS CG C 24.786 0 1 537 95 77 LYS CD C 29.153 0 1 538 95 77 LYS CE C 42.156 0 1 539 95 77 LYS N N 120.521 0.03 1 540 96 78 ALA H H 8.299 0.008 1 541 96 78 ALA HA H 4.324 0 1 542 96 78 ALA HB H 1.404 0.034 1 543 96 78 ALA HB H 1.404 0.034 2 544 96 78 ALA C C 178.291 0.04 1 545 96 78 ALA CA C 52.696 0.031 1 546 96 78 ALA CB C 19.22 0.091 1 547 96 78 ALA N N 125.265 0.086 1 548 97 79 GLY H H 8.415 0.005 1 549 97 79 GLY HA2 H 4.012 0.062 2 550 97 79 GLY C C 174.583 0.039 1 551 97 79 GLY CA C 45.391 0.04 1 552 97 79 GLY N N 108.433 0.02 1 553 98 80 THR H H 8.107 0.004 1 554 98 80 THR HA H 4.365 0 1 555 98 80 THR HG2 H 1.207 0 2 556 98 80 THR C C 175.434 0.018 1 557 98 80 THR CA C 62.04 0.096 1 558 98 80 THR CB C 69.858 0.067 1 559 98 80 THR CG2 C 21.569 0 1 560 98 80 THR N N 112.744 0.032 1 561 99 81 GLY H H 8.52 0.004 1 562 99 81 GLY HA2 H 3.994 0.037 2 563 99 81 GLY C C 173.894 0.042 1 564 99 81 GLY CA C 45.394 0.022 1 565 99 81 GLY N N 111.396 0.026 1 566 100 82 ARG H H 8.157 0.005 1 567 100 82 ARG HA H 4.324 0 1 568 100 82 ARG HG2 H 1.662 0 2 569 100 82 ARG HG3 H 1.662 0 2 570 100 82 ARG HD2 H 3.243 0 2 571 100 82 ARG HD3 H 3.243 0 2 572 100 82 ARG C C 175.506 0.029 1 573 100 82 ARG CA C 56.064 0.097 1 574 100 82 ARG CB C 31.002 0.047 1 575 100 82 ARG CD C 43.349 0 1 576 100 82 ARG N N 120.972 0.043 1 577 101 83 GLN H H 8.083 0.005 1 578 101 83 GLN HA H 4.158 0 1 579 101 83 GLN HB2 H 2.013 0 2 580 101 83 GLN HB3 H 2.013 0 2 581 101 83 GLN HG2 H 2.295 0 2 582 101 83 GLN HG3 H 2.295 0 2 583 101 83 GLN HE21 H 7.495 0.012 2 584 101 83 GLN HE22 H 6.81 0.005 2 585 101 83 GLN C C 180.551 0 1 586 101 83 GLN CA C 57.399 0.045 1 587 101 83 GLN CB C 30.566 0 1 588 101 83 GLN N N 126.869 0.023 1 589 101 83 GLN NE2 N 112.48 0.05 1 stop_ save_