data_5815 #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.00 0.00 0.00 0.00 nan 0.00 # #bmr5815.str.corr chemical shifts have been re-referenced with the follow #offsets (these values have been added to the original bmr5815.str file): #HA CA CB CO N HN #0.0 0.00 0.00 0.00 nan 0.0 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.000 0.000 0.000 0.000 -0.107 0.000 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.000 0.000 0.000 0.000 19.414 0.000 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the coat protein in fd filamentous bacteriophage particles ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zeri A. C. . 2 Mesleh M. F. . 3 Nevzorov A. A. . 4 Opella S. J. . stop_ _BMRB_accession_number 5815 _BMRB_flat_file_name bmr5815.str _Entry_type new _Submission_date 2003-06-03 _Accession_date 2003-06-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count '15N chemical shifts' 43 'residual dipolar couplings' 43 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structure of the Coat Protein in fd Filamentous Bacteriophage Particles Determined by Solid-state NMR Spectroscopy ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22656956 _PubMed_ID 12750469 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zeri A. C. . 2 Mesleh M. F. . 3 Nevzorov A. A. . 4 Opella S. J. . stop_ _Journal_abbreviation "Proc. Natl. Acad. Sci. U. S. A." _Journal_volume 100 _Journal_issue 11 _Page_first 6458 _Page_last 6463 _Year 2003 loop_ _Keyword "ALPHA HELIX" "bacteriophage" "solid-state NMR" "PISEMA" stop_ save_ ################################## # Molecular system description # ################################## save_system_p8 _Saveframe_category molecular_system _Mol_system_name "Major coat protein" _Abbreviation_common p8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "p8 monomer" $p8 stop_ _System_physical_state native _System_oligomer_state "virus particle" _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "bacteriophage coat protein" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1NH4 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_p8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "bacteriophage fd major coat protein" _Name_variant . _Abbreviation_common p8 _Mol_thiol_state 'not present' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1NH4 "A Chain A, Structure Of The Coat Protein InFd Filamentous Bacteriophage Particles" 100.00 50 100 100 2e-20 PDB 1FDM "Fd Major Coat Protein In Sds Micelles, Nmr,20 Structures" 100.00 50 98 98 9e-20 PDB 1IFD "Inovirus (Filamentous Bacteriophage) StrainFd Major Coat Protein Assembly (Fiber Diffraction)" 100.00 50 98 98 9e-20 PDB 1IFI "Inovirus (Filamentous Bacteriophage) StrainFd Major Coat Protein Assembly In The CanonicalSymmetry (Fiber Diffraction)" 100.00 50 98 98 9e-20 PDB 1IFJ "Inovirus (Filamentous Bacteriophage) StrainFd Major Coat Protein Assembly In The Diad Symmetry(Fiber Diffraction)" 100.00 50 98 98 9e-20 PDB 1MZT "A Chain A, Nmr Structure Of The FdBacteriophage Pviii Coat Protein In Lipid BilayerMembranes" 100.00 50 98 98 9e-20 EMBL CAA23871.1 "unnamed protein product [Enterobacteriaphage f1]" 68.49 73 98 98 9e-20 GenBank AAB24445.1 "gene-8 protein, g8p=major coat protein[bacteriophage fd, Peptide, 50 aa]" 100.00 50 98 98 9e-20 GenBank AAF78530.1 "recombinant major coat proteinprecursor [Filamentous phage display vector f88-4]" 65.79 76 98 98 9e-20 GenBank AAG01726.1 "recombinant major coat proteinrpVIII-Cys1 precursor [synthetic construct]" 56.82 88 98 98 9e-20 GenBank AAG01724.1 "recombinant major coat proteinrpVIII-15mer precursor [synthetic construct]" 56.18 89 98 98 9e-20 GenBank AAG01731.1 "recombinant major coat proteinrpVIII-Cys6 precursor [synthetic construct]" 54.95 91 98 98 9e-20 PIR VCBPF1 "coat protein B precursor - phage f1" 68.49 73 98 98 9e-20 PIR VCBPFD "coat protein B precursor - phage fd" 68.49 73 98 98 9e-20 PRF 0812197K DNA,phage 68.49 73 98 98 9e-20 SWISS-PROT P03617 "COAB_BPFD Coat protein B precursor (Majorcoat protein)" 68.49 73 98 98 9e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p8 bacteriophage 12420 virus . Filamentous bacteriophage 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 $p8 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; bacteriophage particles were suspended in aqueous buffer ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p8 50 mg/ml "[U-15N]" "sodium borate buffer" 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_tecmag _Saveframe_category software _Name tecmag _Version libra loop_ _Task collection stop_ _Details tecmag save_ save_FELIX _Saveframe_category software _Name FELIX _Version 97 loop_ _Task processing stop_ _Details MSI save_ save_SCWRL _Saveframe_category software _Name SCWRL _Version 2.1 loop_ _Task refinement stop_ _Details ; Dunbrack, R. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer homebuilt _Model . _Field_strength 550 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; PISEMA-Polarization Inversion and Spin Exchange at the Magic Angle ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details ; at the concentration used for the experiment, 50 mg/ml, the virus particles orient spontaneously in the magnetic field ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.0 0.2 n/a temperature 338 1 K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 AMS N 15 ammonium ppm 26.8 external_to_the_sample direct cylindrical external_to_the_sample perpendicular_to_Bo . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "p8 monomer" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 7 ALA N N nan . 1 2 8 LYS N N nan . 1 3 9 ALA N N nan . 1 4 10 ALA N N nan . 1 5 11 PHE N N nan . 1 6 12 ASP N N nan . 1 7 13 SER N N nan . 1 8 14 LEU N N nan . 1 9 15 GLN N N nan . 1 10 16 ALA N N nan . 1 11 17 SER N N nan . 1 12 18 ALA N N nan . 1 13 19 THR N N nan . 1 14 20 GLU N N nan . 1 15 21 MET N N nan . 1 16 22 ILE N N nan . 1 17 23 GLY N N nan . 1 18 24 TYR N N nan . 1 19 25 ALA N N nan . 1 20 26 TRP N N nan . 1 21 27 ALA N N nan . 1 22 28 MET N N nan . 1 23 29 VAL N N nan . 1 24 30 VAL N N nan . 1 25 31 VAL N N nan . 1 26 32 ILE N N nan . 1 27 33 VAL N N nan . 1 28 34 GLY N N nan . 1 29 35 ALA N N nan . 1 30 36 THR N N nan . 1 31 37 ILE N N nan . 1 32 38 GLY N N nan . 1 33 39 ILE N N nan . 1 34 40 LYS N N nan . 1 35 41 LEU N N nan . 1 36 42 PHE N N nan . 1 37 43 LYS N N nan . 1 stop_ save_ save_Dipolar_couplings _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 550 _Mol_system_component_name "p8 monomer" loop_ _Residual_dipolar_coupling_ID _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Residual_dipolar_coupling_error 1 "p8 monomer" 7 ALA H "p8 monomer" 7 ALA N 2.7 0.1 2 "p8 monomer" 8 LYS H "p8 monomer" 8 LYS N 7.1 0.1 3 "p8 monomer" 9 ALA H "p8 monomer" 9 ALA N 10.1 0.1 4 "p8 monomer" 10 ALA H "p8 monomer" 10 ALA N 5.6 0.1 5 "p8 monomer" 11 PHE H "p8 monomer" 11 PHE N 4 0.1 6 "p8 monomer" 12 ASP H "p8 monomer" 12 ASP N 8.6 0.1 7 "p8 monomer" 13 SER H "p8 monomer" 13 SER N 9.1 0.1 8 "p8 monomer" 14 LEU H "p8 monomer" 14 LEU N 5.1 0.1 9 "p8 monomer" 15 GLN H "p8 monomer" 15 GLN N 6.3 0.1 10 "p8 monomer" 16 ALA H "p8 monomer" 16 ALA N 9.7 0.1 11 "p8 monomer" 17 SER H "p8 monomer" 17 SER N 8.3 0.1 12 "p8 monomer" 18 ALA H "p8 monomer" 18 ALA N 5.3 0.1 13 "p8 monomer" 19 THR H "p8 monomer" 19 THR N 7.5 0.1 14 "p8 monomer" 20 GLU H "p8 monomer" 20 GLU N 9.9 0.1 15 "p8 monomer" 21 MET H "p8 monomer" 21 MET N 7.6 0.1 16 "p8 monomer" 22 ILE H "p8 monomer" 22 ILE N 4.3 0.1 17 "p8 monomer" 23 GLY H "p8 monomer" 23 GLY N 7.1 0.1 18 "p8 monomer" 24 TYR H "p8 monomer" 24 TYR N 9.3 0.1 19 "p8 monomer" 25 ALA H "p8 monomer" 25 ALA N 6 0.1 20 "p8 monomer" 26 TRP H "p8 monomer" 26 TRP N 5.4 0.1 21 "p8 monomer" 27 ALA H "p8 monomer" 27 ALA N 9.5 0.1 22 "p8 monomer" 28 MET H "p8 monomer" 28 MET N 7.9 0.1 23 "p8 monomer" 29 VAL H "p8 monomer" 29 VAL N 5.4 0.1 24 "p8 monomer" 30 VAL H "p8 monomer" 30 VAL N 6 0.1 25 "p8 monomer" 31 VAL H "p8 monomer" 31 VAL N 9.9 0.1 26 "p8 monomer" 32 ILE H "p8 monomer" 32 ILE N 7.7 0.1 27 "p8 monomer" 33 VAL H "p8 monomer" 33 VAL N 4.9 0.1 28 "p8 monomer" 34 GLY H "p8 monomer" 34 GLY N 8.4 0.1 29 "p8 monomer" 35 ALA H "p8 monomer" 35 ALA N 9.6 0.1 30 "p8 monomer" 36 THR H "p8 monomer" 36 THR N 7.5 0.1 31 "p8 monomer" 37 ILE H "p8 monomer" 37 ILE N 5.6 0.1 32 "p8 monomer" 38 GLY H "p8 monomer" 38 GLY N 8.5 0.1 33 "p8 monomer" 39 ILE H "p8 monomer" 39 ILE N 10.3 0.1 34 "p8 monomer" 40 LYS H "p8 monomer" 40 LYS N 8.5 0.1 35 "p8 monomer" 41 LEU H "p8 monomer" 41 LEU N 6.9 0.1 36 "p8 monomer" 42 PHE H "p8 monomer" 42 PHE N 9.5 0.1 37 "p8 monomer" 43 LYS H "p8 monomer" 43 LYS N 10 0.1 38 "p8 monomer" 44 LYS H "p8 monomer" 44 LYS N 8 0.1 39 "p8 monomer" 45 PHE H "p8 monomer" 45 PHE N 8 0.1 40 "p8 monomer" 46 THR H "p8 monomer" 46 THR N 9.6 0.1 41 "p8 monomer" 47 SER H "p8 monomer" 47 SER N 9.6 0.1 42 "p8 monomer" 48 LYS H "p8 monomer" 48 LYS N 7.9 0.1 43 "p8 monomer" 49 ALA H "p8 monomer" 49 ALA N 7.7 0.1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _PubMed_ID 12750469 _Citation_full ; Zeri AC, Mesleh MF, Nevzorov AA, Opella SJ. Proc Natl Acad Sci U S A. 2003 May 27;100(11) ; save_