data_17728 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C and 15N Chemical Shift Assignments for the fd Bacteriophage ; _BMRB_accession_number 17728 _BMRB_flat_file_name bmr17728.str _Entry_type original _Submission_date 2011-06-23 _Accession_date 2011-06-23 _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 Goldbourt Amir . . 2 Abramov Gili . . 3 Morag Omry . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 206 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-06 update BMRB 'update entry citation' 2011-09-06 original author 'original release' stop_ _Original_release_date 2011-06-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Magic-angle spinning NMR of a class I filamentous bacteriophage virus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21702439 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abramov Gili . . 2 Morag Omry . . 3 Goldbourt Amir . . stop_ _Journal_abbreviation 'J. Phys. Chem. B.' _Journal_volume 115 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9671 _Page_last 9680 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'fd bacteriophage' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'coat protein' $fd 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_fd _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common fd _Molecular_mass . _Mol_thiol_state 'not available' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; AEGDDPAKAAFDSLQASATE YIGYAWAMVVVIVGATIGIK LFKKFTSKAS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 GLY 4 ASP 5 ASP 6 PRO 7 ALA 8 LYS 9 ALA 10 ALA 11 PHE 12 ASP 13 SER 14 LEU 15 GLN 16 ALA 17 SER 18 ALA 19 THR 20 GLU 21 TYR 22 ILE 23 GLY 24 TYR 25 ALA 26 TRP 27 ALA 28 MET 29 VAL 30 VAL 31 VAL 32 ILE 33 VAL 34 GLY 35 ALA 36 THR 37 ILE 38 GLY 39 ILE 40 LYS 41 LEU 42 PHE 43 LYS 44 LYS 45 PHE 46 THR 47 SER 48 LYS 49 ALA 50 SER 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 $fd 'E. coli' 562 Bacteria . Escherichia coli 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 $fd 'purified from the natural source' . Escherichia coli . 'other virus' fth1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $fd . mg 7 15 '[U-99% 13C; U-99% 15N]' Tris . mM 7 . '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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR' _Sample_label $sample_1 save_ save_3D_NCACX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_2D_13C-13C_RFDR_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C RFDR' _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' 10 2 mM pH 8 0.1 pH temperature 273 . 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 Adamantane C 13 'methylene carbon' ppm 40.48 external direct . . . 1 '[15N] ammonium chloride' N 15 nitrogen ppm 39.27 external 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 13C-13C DARR' '3D NCACX' '3D NCOCX' '2D 13C-13C RFDR' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'coat protein' _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 ALA CA C 51.8 0.1 1 2 1 1 ALA CB C 19.6 0.1 1 3 2 2 GLU CA C 57.4 0.1 1 4 2 2 GLU CB C 29.8 0.0 1 5 2 2 GLU CG C 36.1 0.1 1 6 3 3 GLY C C 174.2 0.1 1 7 3 3 GLY CA C 45.1 0.1 1 8 4 4 ASP C C 176 0.1 1 9 4 4 ASP CA C 54.3 0.1 1 10 4 4 ASP CB C 41.4 0.1 1 11 5 5 ASP C C 175 0.1 1 12 5 5 ASP CA C 51.8 0.1 1 13 5 5 ASP CB C 41.7 0.1 1 14 5 5 ASP CG C 180.1 0.1 1 15 5 5 ASP N N 121.9 0.1 1 16 6 6 PRO C C 178 0.1 1 17 6 6 PRO CA C 64 0.1 1 18 6 6 PRO CB C 31.6 0.1 1 19 6 6 PRO CG C 26.6 0.1 1 20 6 6 PRO CD C 50.7 0.1 1 21 6 6 PRO N N 138.8 0.5 1 22 7 7 ALA C C 179.3 0.1 1 23 7 7 ALA CA C 54.6 0.1 1 24 7 7 ALA CB C 19.3 0.1 1 25 7 7 ALA N N 119.7 0.1 1 26 8 8 LYS C C 178.1 0.1 1 27 8 8 LYS CA C 60 0.1 1 28 8 8 LYS CB C 32.5 0.1 1 29 8 8 LYS CG C 25 0.1 1 30 8 8 LYS CD C 29 0.1 1 31 8 8 LYS CE C 42.6 0.1 1 32 8 8 LYS N N 118.9 0.1 1 33 9 9 ALA C C 180.3 0.1 1 34 9 9 ALA CA C 54.7 0.1 5 35 9 9 ALA CB C 18 0.1 5 36 9 9 ALA N N 119 0.1 1 37 10 10 ALA C C 178.1 0.1 1 38 10 10 ALA CA C 54.9 0.1 5 39 10 10 ALA CB C 17.9 0.0 5 40 10 10 ALA N N 119.7 0.1 1 41 11 11 PHE C C 178.8 0.1 1 42 11 11 PHE CA C 63.9 0.1 1 43 11 11 PHE CB C 38.3 0.1 1 44 11 11 PHE CD1 C 130.7 0.1 3 45 11 11 PHE CD2 C 130.7 0.1 3 46 11 11 PHE N N 119.1 0.0 1 47 12 12 ASP C C 179.8 0.1 1 48 12 12 ASP CA C 57.7 0.1 1 49 12 12 ASP CB C 40.2 0.2 1 50 12 12 ASP CG C 178.7 0.1 1 51 12 12 ASP N N 119 0.1 1 52 13 13 SER C C 177.4 0.1 1 53 13 13 SER CA C 61.7 0.1 1 54 13 13 SER CB C 62.9 0.1 1 55 13 13 SER N N 116.8 0.3 1 56 14 14 LEU C C 179.2 0.1 1 57 14 14 LEU CA C 57.8 0.1 1 58 14 14 LEU CB C 42.4 0.2 1 59 14 14 LEU CG C 26.4 0.2 1 60 14 14 LEU CD1 C 23.5 0.1 1 61 14 14 LEU N N 124.7 0.2 1 62 15 15 GLN C C 178.9 0.0 1 63 15 15 GLN CA C 59.8 0.1 1 64 15 15 GLN CB C 28.3 0.1 1 65 15 15 GLN CG C 34.1 0.1 1 66 15 15 GLN N N 120.8 0.1 1 67 16 16 ALA C C 181.2 0.1 1 68 16 16 ALA CA C 55.2 0.1 1 69 16 16 ALA CB C 17.8 0.0 1 70 16 16 ALA N N 123 0.2 1 71 17 17 SER C C 174.9 0.0 1 72 17 17 SER CA C 62.5 0.1 4 73 17 17 SER CB C 62.5 0.1 4 74 17 17 SER N N 117.2 0.3 1 75 18 18 ALA C C 179 0.1 1 76 18 18 ALA CA C 55.9 0.1 1 77 18 18 ALA CB C 17.3 0.1 1 78 18 18 ALA N N 122.3 0.1 1 79 19 19 THR C C 177.2 0.1 1 80 19 19 THR CA C 68.8 0.1 1 81 19 19 THR CB C 67.1 0.1 1 82 19 19 THR CG2 C 21.6 0.1 1 83 19 19 THR N N 111.4 0.2 1 84 20 20 GLU C C 179 0.0 1 85 20 20 GLU CA C 58.9 0.1 1 86 20 20 GLU CB C 28.7 0.1 1 87 20 20 GLU CG C 35.7 0.1 1 88 20 20 GLU CD C 183.3 0.1 1 89 20 20 GLU N N 124.2 0.2 1 90 21 21 TYR C C 178.3 0.0 1 91 21 21 TYR CA C 58.4 0.1 1 92 21 21 TYR CB C 36.3 0.0 1 93 21 21 TYR CG C 129.7 0.0 1 94 21 21 TYR CD1 C 130.8 0.1 3 95 21 21 TYR CD2 C 130.8 0.1 3 96 21 21 TYR CE1 C 118.7 0.1 3 97 21 21 TYR CE2 C 118.7 0.1 3 98 21 21 TYR CZ C 158.5 0.1 1 99 21 21 TYR N N 119.8 0.1 1 100 22 22 ILE C C 178 0.1 1 101 22 22 ILE CA C 65.6 0.1 1 102 22 22 ILE CB C 38.4 0.1 1 103 22 22 ILE CG1 C 30.8 0.1 1 104 22 22 ILE CG2 C 18.4 0.0 1 105 22 22 ILE CD1 C 15.5 0.1 1 106 22 22 ILE N N 120.4 0.0 1 107 23 23 GLY C C 177.8 0.1 1 108 23 23 GLY CA C 47.4 0.1 1 109 23 23 GLY N N 106.7 0.1 1 110 24 24 TYR C C 179.1 0.0 1 111 24 24 TYR CA C 57.9 0.1 1 112 24 24 TYR CB C 35.2 0.1 1 113 24 24 TYR CG C 129.4 0.1 1 114 24 24 TYR CD1 C 132.6 0.1 3 115 24 24 TYR CD2 C 132.6 0.1 3 116 24 24 TYR CE1 C 118 0.1 3 117 24 24 TYR CE2 C 118 0.1 3 118 24 24 TYR CZ C 157.6 0.0 1 119 24 24 TYR N N 122.4 0.1 1 120 25 25 ALA C C 179.7 0.0 1 121 25 25 ALA CA C 55.1 0.1 1 122 25 25 ALA CB C 18.5 0.0 1 123 25 25 ALA N N 123.5 0.2 1 124 26 26 TRP C C 178.6 0.1 1 125 26 26 TRP CA C 60.8 0.0 1 126 26 26 TRP CB C 28.8 0.1 1 127 26 26 TRP CG C 114.1 0.1 1 128 26 26 TRP CD1 C 127.5 0.1 1 129 26 26 TRP CD2 C 129.2 0.1 1 130 26 26 TRP CE2 C 139.9 0.0 1 131 26 26 TRP CE3 C 119.6 0.1 1 132 26 26 TRP CZ2 C 113.3 0.1 1 133 26 26 TRP CZ3 C 120.3 0.1 1 134 26 26 TRP CH2 C 124.7 0.1 1 135 27 27 ALA C C 180.5 0.2 1 136 27 27 ALA CA C 54.9 0.1 1 137 27 27 ALA CB C 20 0.1 1 138 27 27 ALA N N 121.8 0.1 1 139 28 28 MET CA C 57.8 0.0 1 140 28 28 MET CB C 33.4 0.1 1 141 28 28 MET CG C 32.7 0.0 1 142 28 28 MET CE C 17.9 0.0 1 143 29 29 VAL C C 178.1 0.0 1 144 29 29 VAL CA C 67.1 0.2 1 145 29 29 VAL CB C 31.8 0.1 1 146 29 29 VAL N N 120.4 0.0 1 147 30 30 VAL C C 177.9 0.3 1 148 30 30 VAL CA C 65.4 0.2 1 149 30 30 VAL CB C 31.5 0.2 1 150 30 30 VAL CG1 C 24.1 0.0 1 151 30 30 VAL CG2 C 21.9 0.1 1 152 30 30 VAL N N 120.5 0.1 1 153 31 31 VAL C C 178.7 0.2 1 154 31 31 VAL CA C 65.9 0.1 1 155 31 31 VAL CB C 32.2 0.1 1 156 31 31 VAL CG1 C 22.8 0.0 1 157 31 31 VAL CG2 C 21.3 0.1 1 158 31 31 VAL N N 120.8 0.3 1 159 32 32 ILE C C 178.9 0.0 1 160 32 32 ILE CA C 65.8 0.1 1 161 32 32 ILE CB C 38 0.0 1 162 32 32 ILE CG1 C 29.8 0.1 1 163 32 32 ILE CG2 C 16.9 0.0 1 164 32 32 ILE CD1 C 13.7 0.0 1 165 32 32 ILE N N 121.5 0.0 1 166 33 33 VAL C C 178.2 0.0 1 167 33 33 VAL CA C 65.8 0.1 1 168 33 33 VAL CB C 31.5 0.1 1 169 33 33 VAL CG1 C 25 0.1 1 170 33 33 VAL CG2 C 22.3 0.1 1 171 33 33 VAL N N 122.2 0.3 1 172 34 34 GLY C C 177.3 0.1 1 173 34 34 GLY CA C 47.8 0.1 1 174 34 34 GLY N N 106.7 0.1 1 175 35 35 ALA C C 178.9 0.1 1 176 35 35 ALA CA C 55 0.1 1 177 35 35 ALA CB C 21.3 0.1 1 178 35 35 ALA N N 123.3 0.2 1 179 36 36 THR C C 178.3 0.1 1 180 36 36 THR CA C 67.3 0.1 1 181 36 36 THR CB C 65.7 0.0 1 182 36 36 THR N N 112.9 0.1 1 183 37 37 ILE C C 178.1 0.1 1 184 37 37 ILE CA C 61.4 0.1 1 185 37 37 ILE CB C 34.4 0.1 1 186 37 37 ILE CG1 C 28.4 0.1 1 187 37 37 ILE CG2 C 17.7 0.1 1 188 37 37 ILE CD1 C 8.4 0.1 1 189 37 37 ILE N N 123.4 0.1 1 190 38 38 GLY C C 175.8 0.1 1 191 38 38 GLY CA C 48.4 0.1 1 192 38 38 GLY N N 110.5 0.0 1 193 39 39 ILE C C 177.9 0.1 1 194 39 39 ILE CA C 66.4 0.1 1 195 39 39 ILE CB C 38 0.1 1 196 39 39 ILE CG1 C 29 0.1 1 197 39 39 ILE CG2 C 17.2 0.1 1 198 39 39 ILE CD1 C 12.4 0.1 1 199 39 39 ILE N N 122.9 0.2 1 200 40 40 LYS C C 179 0.2 1 201 40 40 LYS CA C 60 0.1 1 202 40 40 LYS CB C 33.5 0.0 1 203 40 40 LYS CG C 26.3 0.2 1 204 40 40 LYS CE C 42.5 0.2 1 205 40 40 LYS N N 120.7 0.2 1 206 42 42 PHE C C 178.6 0.0 1 207 42 42 PHE CA C 61.9 0.0 1 208 42 42 PHE CB C 39.9 0.0 1 209 42 42 PHE CG C 138.4 0.1 1 210 42 42 PHE CD1 C 130.7 0.0 3 211 42 42 PHE CD2 C 130.7 0.0 3 212 43 43 LYS C C 178.1 0.1 1 213 43 43 LYS CA C 60.4 0.1 1 214 43 43 LYS CB C 33.2 0.2 1 215 43 43 LYS CG C 26.4 0.0 1 216 43 43 LYS CD C 30.4 0.0 1 217 43 43 LYS CE C 41.8 0.1 1 218 43 43 LYS N N 120.8 0.2 1 219 44 44 LYS CA C 59.4 0.1 1 220 44 44 LYS CB C 33.3 0.0 1 221 44 44 LYS CG C 24 0.3 1 222 44 44 LYS CD C 29.9 0.0 1 223 44 44 LYS CE C 41.1 0.0 1 224 44 44 LYS N N 120.6 0.1 1 225 45 45 PHE C C 178.5 0.2 1 226 45 45 PHE CA C 61.8 0.1 1 227 45 45 PHE CB C 37.9 0.1 1 228 45 45 PHE CG C 141.3 0.1 1 229 45 45 PHE CD1 C 130.6 0.0 3 230 45 45 PHE CD2 C 130.6 0.0 3 231 46 46 THR C C 177.3 0.1 1 232 46 46 THR CA C 65.7 0.1 1 233 46 46 THR CB C 68.8 0.1 1 234 46 46 THR CG2 C 24.1 0.0 1 235 46 46 THR N N 109.1 0.3 1 236 47 47 SER CA C 62.9 0.0 4 237 47 47 SER CB C 62.9 0.1 4 238 49 49 ALA C C 174 0.1 1 239 49 49 ALA CA C 52.3 0.1 1 240 49 49 ALA CB C 21 0.1 1 241 49 49 ALA N N 119.2 0.1 1 242 50 50 SER C C 179.9 0.3 1 243 50 50 SER CA C 57.9 0.2 1 244 50 50 SER CB C 66.7 0.2 1 245 50 50 SER N N 111.1 0.2 1 stop_ save_