data_26910 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C and 15N chemical shift assignment of the Y21M mutation of fd filamentous phage ; _BMRB_accession_number 26910 _BMRB_flat_file_name bmr26910.str _Entry_type original _Submission_date 2016-09-28 _Accession_date 2016-09-28 _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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 221 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-25 update BMRB 'update entry citation' 2017-07-19 original author 'original release' stop_ _Original_release_date 2016-09-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Effects of Single Mutations in a Filamentous Viral Capsid Across Multiple Length Scales ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28657731 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abramov Gili . . 2 Shaharabani Rona . . 3 Morag Omry . . 4 Avinery Ram . . 5 Haimovich Anat . . 6 Oz Inbal . . 7 Beck Roy . . 8 Goldbourt Amir . . stop_ _Journal_abbreviation Biomacromolecules _Journal_name_full Biomacromolecules _Journal_volume 18 _Journal_issue 8 _Journal_ISSN 1526-4602 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2258 _Page_last 2266 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'y21m protein coat monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'y21m protein coat monomer' $fd-y21m_phage 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-y21m_phage _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common fd-y21m_phage _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; AEGDDPAKAAFDSLQASATE MIGYAWAMVVVIVGATIGIK 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 MET 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-y21m_phage '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_name $fd-y21m_phage 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $fd-y21m_phage 7 mg 6 8 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_nmrpipe _Saveframe_category software _Name nmrpipe _Version . loop_ _Vendor _Address _Electronic_address Delaglio . . stop_ loop_ _Task processing 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_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8 . pH pressure 1 . atm 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 indirect . . . 1 'ammonium chloride' N 15 nitrogen ppm 39.27 external indirect . . . 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 DARR' '3D NCACX' '3D NCOCX' 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 'y21m protein coat monomer' _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 C C 174.7 0.2 1 2 1 1 ALA CA C 51.9 0.2 1 3 1 1 ALA CB C 18.9 0.1 1 4 2 2 GLU CA C 57.7 0.1 1 5 2 2 GLU CB C 29.9 0.1 1 6 2 2 GLU CG C 36.1 0.2 1 7 2 2 GLU CD C 184.1 0.1 1 8 3 3 GLY C C 174.2 0.1 1 9 3 3 GLY CA C 45.3 0.1 1 10 3 3 GLY N N 111.2 0.2 1 11 4 4 ASP C C 175.9 0.1 1 12 4 4 ASP CA C 54.4 0.1 1 13 4 4 ASP CB C 41.3 0.1 1 14 4 4 ASP CG C 180.1 0.1 1 15 4 4 ASP N N 120.3 0.2 1 16 5 5 ASP C C 174.6 0.1 1 17 5 5 ASP CA C 51.9 0.1 1 18 5 5 ASP CB C 41.5 0.1 1 19 5 5 ASP CG C 180.1 0.1 1 20 5 5 ASP N N 121.5 0.1 1 21 6 6 PRO C C 178.5 0.1 1 22 6 6 PRO CA C 64.1 0.1 1 23 6 6 PRO CB C 31.5 0.1 1 24 6 6 PRO CG C 26.3 0.1 1 25 6 6 PRO CD C 50.5 0.1 1 26 6 6 PRO N N 138.2 0.1 1 27 7 7 ALA C C 179.1 0.1 1 28 7 7 ALA CA C 54.9 0.1 1 29 7 7 ALA CB C 18.8 0.1 1 30 7 7 ALA N N 119.5 0.1 1 31 8 8 LYS C C 178.3 0.1 1 32 8 8 LYS CA C 59.8 0.1 1 33 8 8 LYS CB C 32.5 0.1 1 34 8 8 LYS CG C 24.8 0.1 1 35 8 8 LYS CD C 28.7 0.1 1 36 8 8 LYS CE C 42.6 0.1 1 37 8 8 LYS N N 119.3 0.1 1 38 8 8 LYS NZ N 35.5 0.2 1 39 9 9 ALA C C 180.7 0.1 1 40 9 9 ALA CA C 54.6 0.1 1 41 9 9 ALA CB C 18.1 0.1 1 42 9 9 ALA N N 119.3 0.1 1 43 10 10 ALA C C 180.6 0.1 1 44 10 10 ALA CA C 54.9 0.1 1 45 10 10 ALA CB C 20.5 0.1 1 46 10 10 ALA N N 121.1 0.1 1 47 11 11 PHE C C 178.9 0.1 1 48 11 11 PHE CA C 63.8 0.1 1 49 11 11 PHE CB C 38.1 0.1 1 50 11 11 PHE CG C 141.3 0.1 1 51 11 11 PHE CD1 C 130.6 0.1 3 52 11 11 PHE CD2 C 130.6 0.1 3 53 11 11 PHE N N 118.9 0.2 1 54 12 12 ASP C C 179.9 0.1 1 55 12 12 ASP CA C 57.9 0.1 1 56 12 12 ASP CB C 40.1 0.1 1 57 12 12 ASP CG C 178.9 0.1 1 58 12 12 ASP N N 119.2 0.1 1 59 13 13 SER C C 177.6 0.1 1 60 13 13 SER CA C 61.7 0.1 1 61 13 13 SER CB C 62.9 0.1 1 62 13 13 SER N N 116.2 0.1 1 63 14 14 LEU C C 179.7 0.1 1 64 14 14 LEU CA C 57.9 0.1 1 65 14 14 LEU CB C 42.5 0.1 1 66 14 14 LEU CG C 27.6 0.1 1 67 14 14 LEU CD1 C 24.3 0.1 2 68 14 14 LEU CD2 C 24.3 0.1 2 69 14 14 LEU N N 124.6 0.1 1 70 15 15 GLN C C 179.2 0.1 1 71 15 15 GLN CA C 60.2 0.1 1 72 15 15 GLN CB C 28.5 0.1 1 73 15 15 GLN CG C 34.2 0.1 1 74 15 15 GLN CD C 178.1 0.1 1 75 15 15 GLN N N 120.9 0.1 1 76 15 15 GLN NE2 N 108.0 0.1 1 77 16 16 ALA C C 180.8 0.1 1 78 16 16 ALA CA C 55.5 0.1 1 79 16 16 ALA CB C 17.9 0.1 1 80 16 16 ALA N N 123.6 0.1 1 81 17 17 SER C C 177.5 0.1 1 82 17 17 SER CA C 62.0 0.1 1 83 17 17 SER CB C 62.8 0.1 1 84 17 17 SER N N 115.8 0.1 1 85 18 18 ALA C C 178.9 0.1 1 86 18 18 ALA CA C 55.6 0.1 1 87 18 18 ALA CB C 17.8 0.1 1 88 18 18 ALA N N 124.1 0.1 1 89 19 19 THR C C 177.5 0.1 1 90 19 19 THR CA C 67.3 0.1 1 91 19 19 THR CB C 68.7 0.1 1 92 19 19 THR CG2 C 21.6 0.1 1 93 19 19 THR N N 113.0 0.1 1 94 20 20 GLU C C 178.7 0.1 1 95 20 20 GLU CA C 59.0 0.1 1 96 20 20 GLU CB C 29.1 0.1 1 97 20 20 GLU CG C 36.2 0.1 1 98 20 20 GLU CD C 183.6 0.1 1 99 20 20 GLU N N 122.9 0.1 1 100 21 21 MET C C 177.9 0.2 1 101 21 21 MET CA C 59.2 0.1 1 102 21 21 MET CB C 33.3 0.1 1 103 21 21 MET CE C 17.9 0.1 1 104 21 21 MET N N 118.3 0.1 1 105 22 22 ILE C C 177.9 0.1 1 106 22 22 ILE CA C 65.4 0.1 1 107 22 22 ILE CB C 38.4 0.1 1 108 22 22 ILE CG1 C 31.0 0.1 1 109 22 22 ILE CG2 C 18.3 0.1 1 110 22 22 ILE CD1 C 15.5 0.1 1 111 22 22 ILE N N 119.8 0.1 1 112 23 23 GLY C C 177.7 0.1 1 113 23 23 GLY CA C 47.3 0.1 1 114 23 23 GLY N N 106.4 0.1 1 115 24 24 TYR C C 179.0 0.1 1 116 24 24 TYR CA C 57.4 0.1 1 117 24 24 TYR CB C 34.9 0.1 1 118 24 24 TYR CG C 129.1 0.1 1 119 24 24 TYR CD1 C 132.4 0.1 3 120 24 24 TYR CD2 C 132.4 0.1 3 121 24 24 TYR CE1 C 117.7 0.1 3 122 24 24 TYR CE2 C 117.7 0.2 3 123 24 24 TYR CZ C 157.5 0.1 1 124 24 24 TYR N N 122.4 0.1 1 125 25 25 ALA C C 179.8 0.1 1 126 25 25 ALA CA C 55.1 0.1 1 127 25 25 ALA CB C 18.3 0.1 1 128 25 25 ALA N N 123.2 0.2 1 129 26 26 TRP C C 178.8 0.1 1 130 26 26 TRP CA C 60.9 0.1 1 131 26 26 TRP CB C 29.4 0.1 1 132 26 26 TRP CG C 113.6 0.1 1 133 26 26 TRP CD1 C 127.7 0.2 1 134 26 26 TRP CD2 C 129.2 0.1 1 135 26 26 TRP CE2 C 139.9 0.1 1 136 26 26 TRP CE3 C 120.8 0.1 1 137 26 26 TRP CZ2 C 114.0 0.2 1 138 26 26 TRP CZ3 C 119.8 0.1 1 139 26 26 TRP N N 118.1 0.1 1 140 26 26 TRP NE1 N 125.9 0.1 1 141 27 27 ALA C C 180.3 0.1 1 142 27 27 ALA CA C 55.2 0.1 1 143 27 27 ALA CB C 17.9 0.1 1 144 27 27 ALA N N 120.1 0.1 1 145 28 28 MET C C 178.2 0.1 1 146 28 28 MET CA C 59.5 0.1 1 147 28 28 MET CB C 33.5 0.1 1 148 28 28 MET CE C 17.9 0.2 1 149 28 28 MET N N 117.8 0.1 1 150 29 29 VAL C C 177.9 0.1 1 151 29 29 VAL CA C 65.3 0.1 1 152 29 29 VAL CB C 31.5 0.1 1 153 29 29 VAL CG1 C 24.1 0.1 2 154 29 29 VAL CG2 C 21.6 0.1 2 155 29 29 VAL N N 120.6 0.1 1 156 30 30 VAL C C 179.8 0.1 1 157 30 30 VAL CA C 67.2 0.1 1 158 30 30 VAL CB C 31.8 0.1 1 159 30 30 VAL CG1 C 24.0 0.1 2 160 30 30 VAL CG2 C 21.5 0.1 2 161 30 30 VAL N N 119.9 0.2 1 162 31 31 VAL C C 178.6 0.1 1 163 31 31 VAL CA C 66.2 0.1 1 164 31 31 VAL CB C 32.3 0.1 1 165 31 31 VAL CG1 C 22.9 0.1 2 166 31 31 VAL CG2 C 21.2 0.1 2 167 31 31 VAL N N 121.7 0.1 1 168 32 32 ILE C C 178.9 0.1 1 169 32 32 ILE CA C 65.7 0.1 1 170 32 32 ILE CB C 38.0 0.1 1 171 32 32 ILE CG1 C 29.8 0.1 1 172 32 32 ILE CG2 C 17.0 0.1 1 173 32 32 ILE CD1 C 13.9 0.1 1 174 32 32 ILE N N 121.2 0.1 1 175 33 33 VAL C C 178.3 0.1 1 176 33 33 VAL CA C 66.0 0.2 1 177 33 33 VAL CB C 31.6 0.1 1 178 33 33 VAL CG1 C 24.9 0.1 2 179 33 33 VAL CG2 C 22.5 0.1 2 180 33 33 VAL N N 122.1 0.1 1 181 34 34 GLY C C 177.2 0.1 1 182 34 34 GLY CA C 47.8 0.1 1 183 34 34 GLY N N 107.2 0.1 1 184 35 35 ALA C C 179.0 0.1 1 185 35 35 ALA CA C 55.0 0.1 1 186 35 35 ALA CB C 21.4 0.1 1 187 35 35 ALA N N 123.2 0.1 1 188 36 36 THR C C 179.1 0.1 1 189 36 36 THR CA C 67.4 0.1 1 190 36 36 THR CB C 67.5 0.2 1 191 36 36 THR CG2 C 22.8 0.2 1 192 36 36 THR N N 112.8 0.2 1 193 37 37 ILE C C 178.1 0.1 1 194 37 37 ILE CA C 61.5 0.2 1 195 37 37 ILE CB C 34.5 0.1 1 196 37 37 ILE CG1 C 28.4 0.1 1 197 37 37 ILE CG2 C 17.9 0.1 1 198 37 37 ILE CD1 C 8.5 0.1 1 199 37 37 ILE N N 123.3 0.2 1 200 38 38 GLY C C 175.8 0.1 1 201 38 38 GLY CA C 48.4 0.1 1 202 38 38 GLY N N 110.1 0.1 1 203 39 39 ILE C C 177.8 0.1 1 204 39 39 ILE CA C 66.3 0.1 1 205 39 39 ILE CB C 38.1 0.1 1 206 39 39 ILE CG1 C 29.2 0.1 1 207 39 39 ILE CG2 C 17.4 0.1 1 208 39 39 ILE CD1 C 12.3 0.1 1 209 39 39 ILE N N 122.2 0.1 1 210 40 40 LYS CA C 60.1 0.1 1 211 40 40 LYS CB C 33.5 0.1 1 212 40 40 LYS CG C 25.5 0.1 1 213 40 40 LYS CD C 30.6 0.1 1 214 40 40 LYS CE C 42.6 0.1 1 215 40 40 LYS N N 121.1 0.1 1 216 41 41 LEU C C 179.1 0.2 1 217 41 41 LEU CA C 57.8 0.1 1 218 41 41 LEU CB C 42.0 0.1 1 219 41 41 LEU CG C 26.6 0.1 1 220 41 41 LEU CD1 C 23.5 0.1 2 221 41 41 LEU CD2 C 23.5 0.1 2 222 41 41 LEU N N 124.6 0.2 1 223 42 42 PHE C C 179.2 0.1 1 224 42 42 PHE CA C 62.2 0.1 1 225 42 42 PHE CB C 40.1 0.1 1 226 42 42 PHE CG C 138.8 0.1 1 227 42 42 PHE CD1 C 130.7 0.1 3 228 42 42 PHE CD2 C 130.7 0.2 3 229 42 42 PHE N N 123.2 0.1 1 230 43 43 LYS C C 177.9 0.1 1 231 43 43 LYS CA C 60.5 0.1 1 232 43 43 LYS CB C 33.4 0.1 1 233 43 43 LYS CG C 26.5 0.1 1 234 43 43 LYS CD C 30.5 0.1 1 235 43 43 LYS CE C 41.8 0.1 1 236 43 43 LYS N N 121.1 0.1 1 237 43 43 LYS NZ N 34.1 0.2 1 238 44 44 LYS C C 179.3 0.1 1 239 44 44 LYS CA C 59.5 0.1 1 240 44 44 LYS CB C 33.1 0.1 1 241 44 44 LYS CG C 24.0 0.1 1 242 44 44 LYS CD C 29.8 0.1 1 243 44 44 LYS CE C 41.0 0.1 1 244 44 44 LYS N N 120.2 0.1 1 245 44 44 LYS NZ N 34.3 0.1 1 246 45 45 PHE C C 178.7 0.1 1 247 45 45 PHE CA C 62.8 0.1 1 248 45 45 PHE CB C 38.0 0.1 1 249 45 45 PHE CD1 C 130.7 0.1 3 250 45 45 PHE CD2 C 130.7 0.1 3 251 45 45 PHE N N 115.4 0.1 1 252 46 46 THR C C 177.4 0.1 1 253 46 46 THR CA C 65.8 0.1 1 254 46 46 THR CB C 68.8 0.1 1 255 46 46 THR CG2 C 24.6 0.1 1 256 46 46 THR N N 109.3 0.2 1 257 47 47 SER C C 176.2 0.2 1 258 47 47 SER CA C 61.9 0.1 1 259 47 47 SER CB C 62.9 0.1 1 260 47 47 SER N N 116.1 0.1 1 261 48 48 LYS C C 180.3 0.2 1 262 48 48 LYS CA C 59.9 0.2 1 263 48 48 LYS CB C 33.4 0.2 1 264 48 48 LYS CD C 30.8 0.2 1 265 48 48 LYS CE C 42.5 0.2 1 266 49 49 ALA C C 173.7 0.1 1 267 49 49 ALA CA C 52.2 0.1 1 268 49 49 ALA CB C 20.8 0.1 1 269 49 49 ALA N N 119.5 0.1 1 270 50 50 SER C C 179.4 0.1 1 271 50 50 SER CA C 57.8 0.1 1 272 50 50 SER CB C 66.7 0.1 1 273 50 50 SER N N 110.9 0.1 1 stop_ save_