data_15138 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C and 15N resonance assignments for the major coat protein in Pf1 filamentous bacteriophage ; _BMRB_accession_number 15138 _BMRB_flat_file_name bmr15138.str _Entry_type original _Submission_date 2007-02-21 _Accession_date 2007-02-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Magic-Angle Spinning NMR' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goldbourt Amir . . 2 Gross Benjamin J. . 3 Day Loren A. . 4 McDermott Ann E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 196 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5877 '15N shifts and HN dipolar couplings for an aligned sample' stop_ _Original_release_date 2007-03-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Filamentous phage studied by magic-angle spinning NMR: resonance assignment and secondary structure of the coat protein in Pf1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17279748 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goldbourt Amir . . 2 Gross Benjamin J. . 3 Day Loren A. . 4 McDermott Ann E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 129 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2338 _Page_last 2344 _Year 2007 _Details . loop_ _Keyword 'Filamentous bacteriophage' 'Magic-Angle Spinning' NMR Pf1 'Resonance Assignment' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pf1 Filamentous phage' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Coat protein' $Pf1_phage_coat_protein 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_Pf1_phage_coat_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pf1_phage_coat_protein _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GVIDTSAVESAITDGQGDMK AIGGYIVGALVILAVAGLIY SMLRKA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 ILE 4 ASP 5 THR 6 SER 7 ALA 8 VAL 9 GLU 10 SER 11 ALA 12 ILE 13 THR 14 ASP 15 GLY 16 GLN 17 GLY 18 ASP 19 MET 20 LYS 21 ALA 22 ILE 23 GLY 24 GLY 25 TYR 26 ILE 27 VAL 28 GLY 29 ALA 30 LEU 31 VAL 32 ILE 33 LEU 34 ALA 35 VAL 36 ALA 37 GLY 38 LEU 39 ILE 40 TYR 41 SER 42 MET 43 LEU 44 ARG 45 LYS 46 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 1IFM "Two Forms Of Pf1 Inovirus: X-Ray Diffraction Studies On A Structural Phase Transition And A Calculated Libration Normal Mode Of" 100.00 46 100.00 100.00 1.38e-20 PDB 1IFN "Two Forms Of Pf1 Inovirus: X-Ray Diffraction Studies On A Structural Phase Transition And A Calculated Libration Normal Mode Of" 100.00 46 100.00 100.00 1.38e-20 PDB 1PFI "Pf1 Virus Structure: Helical Coat Protein And Dna With Paraxial Phosphates" 100.00 46 100.00 100.00 1.38e-20 PDB 1PJF "Solid State Nmr Structure Of The Pf1 Major Coat Protein In Magnetically Aligned Bacteriophage" 100.00 46 100.00 100.00 1.38e-20 PDB 1QL1 "Inovirus (Filamentous Bacteriophage) Strain Pf1 Major Coat Protein Assembly" 100.00 46 100.00 100.00 1.38e-20 PDB 1QL2 "Inovirus (Filamentous Bacteriophage) Strain Pf1 Major Coat Protein Assembly" 100.00 46 100.00 100.00 1.38e-20 PDB 1ZN5 "Solid State Nmr Structure Of The Low-Temperature Form Of The Pf1 Major Coat Protein In Magnetically Aligned Bacteriophage" 100.00 46 100.00 100.00 1.38e-20 PDB 2IFM "Pf1 Filamentous Bacteriophage: Refinement Of A Molecular Model By Simulated Annealing Using 3.3 Angstroms Resolution X-Ray Fibr" 100.00 46 100.00 100.00 1.38e-20 PDB 2IFN "Pf1 Filamentous Bacteriophage: Refinement Of A Molecular Model By Simulated Annealing Using 3.3 Angstroms Resolution X-Ray Fibr" 100.00 46 100.00 100.00 1.38e-20 PDB 2KLV "Membrane-Bound Structure Of The Pf1 Major Coat Protein In Dhpc Micelle" 100.00 46 100.00 100.00 1.38e-20 PDB 2KSJ "Structure And Dynamics Of The Membrane-Bound Form Of Pf1 Coat Protein: Implications For Structural Rearrangement During Virus A" 100.00 46 100.00 100.00 1.38e-20 PDB 2XKM "Consensus Structure Of Pf1 Filamentous Bacteriophage From X- Ray Fibre Diffraction And Solid-State Nmr" 100.00 46 100.00 100.00 1.38e-20 PDB 3IFM "Pf1 Filamentous Bacteriophage: Refinement Of A Molecular Model By Simulated Annealing Using 3.3 Angstroms Resolution X-Ray Fibr" 100.00 46 100.00 100.00 1.38e-20 PDB 4IFM "Pf1 Filamentous Bacteriophage: Refinement Of A Molecular Model By Simulated Annealing Using 3.3 Angstroms Resolution X-Ray Fibr" 100.00 46 100.00 100.00 1.38e-20 DBJ BAQ41860 "capsid protein g8p [Pseudomonas aeruginosa]" 100.00 82 100.00 100.00 4.68e-21 EMBL CAA36331 "major coat protein [Pseudomonas phage Pf1]" 100.00 82 100.00 100.00 4.34e-21 EMBL CCQ85809 "hypothetical protein PA18A_2405 [Pseudomonas aeruginosa 18A]" 100.00 82 100.00 100.00 4.34e-21 EMBL CDH73426 "putative secreted protein [Pseudomonas aeruginosa MH38]" 100.00 82 100.00 100.00 4.73e-21 EMBL CDO83853 "coat protein B of bacteriophage Pf1) [Pseudomonas aeruginosa]" 100.00 82 100.00 100.00 4.34e-21 EMBL CFU90266 "putative secreted protein [Pseudomonas aeruginosa]" 100.00 82 100.00 100.00 4.34e-21 GB AAG04112 "coat protein B of bacteriophage Pf1 [Pseudomonas aeruginosa PAO1]" 100.00 82 100.00 100.00 4.34e-21 GB AAT50608 "PA0723, partial [synthetic construct]" 100.00 83 100.00 100.00 5.18e-21 GB ACS36651 "phage coat protein B [Pseudomonas aeruginosa PAO1]" 100.00 82 100.00 100.00 4.34e-21 GB AGV62109 "capsid protein G8P [Pseudomonas aeruginosa PAO581]" 100.00 82 100.00 100.00 4.34e-21 GB AGV64452 "capsid protein G8P [Pseudomonas aeruginosa c7447m]" 100.00 82 100.00 100.00 4.34e-21 PRF 754922A protein,coat 100.00 46 97.83 100.00 4.02e-20 REF NP_039603 "major coat protein [Pseudomonas phage Pf1]" 100.00 82 100.00 100.00 4.34e-21 REF NP_249414 "phage coat protein B [Pseudomonas aeruginosa PAO1]" 100.00 82 100.00 100.00 4.34e-21 REF NP_955532 "major coat protein [Pseudomonas phage Pf1]" 100.00 46 100.00 100.00 1.38e-20 REF WP_003125072 "MULTISPECIES: phage coat protein B [Pseudomonas]" 100.00 82 100.00 100.00 4.34e-21 REF WP_023090795 "phage capsid protein [Pseudomonas aeruginosa]" 100.00 82 97.83 97.83 7.79e-20 SP P03621 "RecName: Full=Capsid protein G8P; AltName: Full=Coat protein B; AltName: Full=Gene 8 protein; Short=G8P; AltName: Full=Major co" 100.00 82 100.00 100.00 4.34e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pf1_phage_coat_protein . . . . Bacteriophage Pf1 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 $Pf1_phage_coat_protein 'Purified from host after deliberate infection' . Pseudomonas aeruginosa K . 'K strain' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Pf1_U _Saveframe_category sample _Sample_type solid _Details ; Precipitated, hydrated. The sample weight is 7-10 mg. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Pf1_phage_coat_protein . mg 7 10 '[U-13C; U-15N]' stop_ save_ save_Pf1_NCO _Saveframe_category sample _Sample_type solid _Details ; Precipitated, hydrated. The sample weight is 7-10 mg. The sample is prepared with glucose labeled only on carbon-1 position, and it results in labeling of most but not all carbonyls. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Pf1_phage_coat_protein . mg 7 10 '[U-15N; 13C C1-Glucose]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.3 Rev 2004.184.22.03' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details 'Magic-angle spinning 4mm Wide-Bore probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model InfinityPlus _Field_strength 600 _Details 'Magic-angle spinning 4mm Wide-Bore probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model InfinityPlus _Field_strength 400 _Details 'Magic-angle spinning 4mm Wide-Bore probe' save_ ############################# # NMR applied experiments # ############################# save_3D_NCACX_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $Pf1_U save_ save_3D_NCOCX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $Pf1_U save_ save_2D_CC_DARR_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $Pf1_U save_ save_3D_NCOCX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $Pf1_NCO save_ save_2D_NN_PDSD_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NN PDSD' _Sample_label $Pf1_NCO save_ save_3D_NCACX_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $Pf1_U save_ save_3D_NCOCX_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $Pf1_U save_ save_2D_CC_DARR_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $Pf1_U save_ save_2D_CC_DARR_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR' _Sample_label $Pf1_U save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.4 . pH temperature 297.5 12.5 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 cylindrical 'insert at center of experimental sample tube' . 1 NH4Cl N 15 nitrogen ppm 39.27 external direct cylindrical 'insert at center of experimental sample tube' . 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 'Specific errors in table.' loop_ _Software_label $SPARKY $NMRPipe stop_ loop_ _Experiment_label '3D NCACX' '3D NCOCX' '2D CC DARR' '2D NN PDSD' stop_ loop_ _Sample_label $Pf1_U $Pf1_NCO 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 GLY C C 171.2 0.22 1 2 1 1 GLY CA C 44.3 0.08 1 3 2 2 VAL C C 175.4 0.15 1 4 2 2 VAL CA C 65.3 0.08 1 5 2 2 VAL CB C 32.9 0.05 1 6 2 2 VAL CG1 C 22.6 0.16 2 7 2 2 VAL CG2 C 22.0 0.04 2 8 2 2 VAL N N 124.7 0.33 1 9 3 3 ILE C C 174.8 0.12 1 10 3 3 ILE CA C 57.7 0.10 1 11 3 3 ILE CB C 40.5 0.13 1 12 3 3 ILE CG1 C 27.2 0.00 1 13 3 3 ILE CG2 C 17.7 0.05 1 14 3 3 ILE CD1 C 14.6 0.00 1 15 3 3 ILE N N 113.6 0.13 1 16 4 4 ASP C C 177.1 0.09 1 17 4 4 ASP CA C 54.6 0.16 1 18 4 4 ASP CB C 41.1 0.07 1 19 4 4 ASP N N 124.0 0.26 1 20 5 5 THR C C 177.0 0.12 1 21 5 5 THR CA C 62.3 0.17 1 22 5 5 THR CB C 69.0 0.10 1 23 5 5 THR CG2 C 22.8 0.05 1 24 5 5 THR N N 115.9 0.27 1 25 6 6 SER C C 176.8 0.03 1 26 6 6 SER CA C 62.5 0.11 1 27 6 6 SER N N 122.2 0.20 1 28 7 7 ALA C C 180.5 0.14 1 29 7 7 ALA CA C 54.4 0.07 1 30 7 7 ALA CB C 18.8 0.06 1 31 7 7 ALA N N 124.6 0.23 1 32 8 8 VAL C C 176.6 0.09 1 33 8 8 VAL CA C 65.8 0.06 1 34 8 8 VAL CB C 31.5 0.07 1 35 8 8 VAL CG1 C 23.1 0.04 2 36 8 8 VAL CG2 C 22.5 0.05 2 37 8 8 VAL N N 117.8 0.18 1 38 9 9 GLU C C 179.3 0.08 1 39 9 9 GLU CA C 60.1 0.06 1 40 9 9 GLU CB C 29.3 0.07 1 41 9 9 GLU CG C 36.0 0.05 1 42 9 9 GLU CD C 182.9 0.13 1 43 9 9 GLU N N 120.2 0.18 1 44 10 10 SER C C 176.4 0.08 1 45 10 10 SER CA C 61.6 0.07 1 46 10 10 SER CB C 62.8 0.05 1 47 10 10 SER N N 113.7 0.17 1 48 11 11 ALA C C 180.4 0.12 1 49 11 11 ALA CA C 55.1 0.08 1 50 11 11 ALA CB C 19.6 0.04 1 51 11 11 ALA N N 123.3 0.23 1 52 12 12 ILE C C 178.2 0.09 1 53 12 12 ILE CA C 64.7 0.11 1 54 12 12 ILE CB C 36.4 0.09 1 55 12 12 ILE CG1 C 29.8 0.09 1 56 12 12 ILE CG2 C 18.0 0.09 1 57 12 12 ILE CD1 C 13.2 0.09 1 58 12 12 ILE N N 117.8 0.19 1 59 13 13 THR C C 177.5 0.13 1 60 13 13 THR CA C 67.4 0.07 1 61 13 13 THR CB C 68.4 0.06 1 62 13 13 THR CG2 C 21.9 0.04 1 63 13 13 THR N N 118.6 0.25 1 64 14 14 ASP C C 179.5 0.19 1 65 14 14 ASP CA C 57.7 0.11 1 66 14 14 ASP CB C 40.9 0.09 1 67 14 14 ASP CG C 177.3 0.02 1 68 14 14 ASP N N 123.9 0.27 1 69 15 15 GLY C C 175.8 0.07 1 70 15 15 GLY CA C 47.6 0.12 1 71 15 15 GLY N N 109.1 0.26 1 72 16 16 GLN C C 179.0 0.09 1 73 16 16 GLN CA C 59.3 0.09 1 74 16 16 GLN CB C 28.5 0.05 1 75 16 16 GLN CG C 34.7 0.08 1 76 16 16 GLN CD C 177.9 0.08 1 77 16 16 GLN N N 121.6 0.25 1 78 16 16 GLN NE2 N 107.7 0.24 1 79 17 17 GLY C C 176.9 0.05 1 80 17 17 GLY CA C 47.6 0.05 1 81 17 17 GLY N N 107.4 0.16 1 82 18 18 ASP C C 178.8 0.15 1 83 18 18 ASP CA C 58.0 0.07 1 84 18 18 ASP CB C 40.9 0.07 1 85 18 18 ASP CG C 177.6 0.00 1 86 18 18 ASP N N 124.3 0.13 1 87 19 19 MET C C 178.3 0.08 1 88 19 19 MET CA C 60.6 0.05 1 89 19 19 MET CB C 35.3 0.05 1 90 19 19 MET CG C 32.9 0.06 1 91 19 19 MET CE C 18.0 0.03 1 92 19 19 MET N N 118.5 0.23 1 93 20 20 LYS C C 180.0 0.09 1 94 20 20 LYS CA C 60.6 0.05 1 95 20 20 LYS CB C 32.8 0.05 1 96 20 20 LYS CG C 26.6 0.04 1 97 20 20 LYS CD C 30.1 0.05 1 98 20 20 LYS CE C 42.3 0.06 1 99 20 20 LYS N N 118.4 0.14 1 100 20 20 LYS NZ N 33.5 0.15 1 101 21 21 ALA C C 179.5 0.11 1 102 21 21 ALA CA C 55.0 0.08 1 103 21 21 ALA CB C 17.9 0.05 1 104 21 21 ALA N N 123.5 0.17 1 105 22 22 ILE C C 178.0 0.11 1 106 22 22 ILE CA C 65.4 0.14 1 107 22 22 ILE CB C 37.9 0.06 1 108 22 22 ILE CG1 C 30.0 0.05 1 109 22 22 ILE CG2 C 17.8 0.05 1 110 22 22 ILE CD1 C 14.6 0.05 1 111 22 22 ILE N N 117.2 0.22 1 112 23 23 GLY C C 175.7 0.08 1 113 23 23 GLY CA C 47.3 0.11 1 114 23 23 GLY N N 106.6 0.21 1 115 24 24 GLY C C 176.9 0.03 1 116 24 24 GLY CA C 47.4 0.05 1 117 24 24 GLY N N 108.2 0.13 1 118 25 25 TYR C C 179.6 0.12 1 119 25 25 TYR CA C 58.9 0.13 1 120 25 25 TYR CB C 37.6 0.07 1 121 25 25 TYR CG C 129.3 0.09 1 122 25 25 TYR CD1 C 132.2 0.07 3 123 25 25 TYR CE1 C 118.8 0.08 3 124 25 25 TYR CZ C 157.9 0.06 1 125 25 25 TYR N N 122.3 0.12 1 126 26 26 ILE C C 179.3 0.11 1 127 26 26 ILE CA C 64.3 0.13 1 128 26 26 ILE CB C 36.5 0.09 1 129 26 26 ILE CG1 C 28.6 0.07 1 130 26 26 ILE CG2 C 17.9 0.09 1 131 26 26 ILE CD1 C 11.8 0.10 1 132 26 26 ILE N N 119.5 0.17 1 133 27 27 VAL C C 177.3 0.15 1 134 27 27 VAL CA C 67.3 0.12 1 135 27 27 VAL CB C 31.3 0.08 1 136 27 27 VAL CG1 C 22.0 0.06 2 137 27 27 VAL CG2 C 24.5 0.36 2 138 27 27 VAL N N 119.5 0.21 1 139 28 28 GLY C C 177.0 0.00 1 140 28 28 GLY CA C 47.4 0.12 1 141 28 28 GLY N N 105.9 0.18 1 142 29 29 ALA C C 179.2 0.08 1 143 29 29 ALA CA C 54.3 0.13 1 144 29 29 ALA CB C 19.4 0.29 1 145 29 29 ALA N N 122.3 0.14 1 146 30 30 LEU C C 179.9 0.08 1 147 30 30 LEU CA C 57.9 0.07 1 148 30 30 LEU CB C 43.4 0.06 1 149 30 30 LEU CG C 27.6 0.14 1 150 30 30 LEU CD1 C 24.7 0.02 1 151 30 30 LEU N N 119.4 0.08 1 152 31 31 VAL C C 176.7 1.39 1 153 31 31 VAL CA C 65.2 0.05 1 154 31 31 VAL CB C 32.8 0.00 1 155 31 31 VAL N N 117.5 0.00 1 156 32 32 ILE C C 177.2 0.13 1 157 32 32 ILE CA C 65.4 0.07 1 158 32 32 ILE CB C 36.9 0.06 1 159 32 32 ILE CG1 C 29.1 0.05 1 160 32 32 ILE CG2 C 17.1 0.06 1 161 32 32 ILE CD1 C 14.1 0.08 1 162 32 32 ILE N N 121.9 0.24 1 163 33 33 LEU C C 178.4 0.12 1 164 33 33 LEU CA C 58.5 0.07 1 165 33 33 LEU CB C 42.7 0.10 1 166 33 33 LEU CG C 27.6 0.07 1 167 33 33 LEU CD1 C 24.7 0.06 1 168 33 33 LEU N N 119.3 0.15 1 169 34 34 ALA C C 180.5 0.11 1 170 34 34 ALA CA C 54.6 0.06 1 171 34 34 ALA CB C 18.3 0.05 1 172 34 34 ALA N N 120.9 0.15 1 173 35 35 VAL C C 177.5 0.15 1 174 35 35 VAL CA C 66.7 0.07 1 175 35 35 VAL CB C 31.5 0.08 1 176 35 35 VAL CG1 C 24.1 0.17 2 177 35 35 VAL CG2 C 22.3 0.03 2 178 35 35 VAL N N 117.3 0.18 1 179 36 36 ALA C C 177.7 0.09 1 180 36 36 ALA CA C 56.0 0.07 1 181 36 36 ALA CB C 17.6 0.09 1 182 36 36 ALA N N 122.0 0.14 1 183 37 37 GLY C C 177.3 0.10 1 184 37 37 GLY CA C 47.4 0.07 1 185 37 37 GLY N N 99.6 0.26 1 186 38 38 LEU C C 179.1 0.04 1 187 38 38 LEU CA C 58.3 0.09 1 188 38 38 LEU CB C 41.2 0.11 1 189 38 38 LEU CG C 26.9 0.06 1 190 38 38 LEU CD1 C 23.8 0.05 1 191 38 38 LEU CD2 C 25.7 0.11 1 192 38 38 LEU N N 123.9 0.12 1 193 39 39 ILE C C 178.6 0.09 1 194 39 39 ILE CA C 66.4 0.08 1 195 39 39 ILE CB C 37.4 0.07 1 196 39 39 ILE CG1 C 30.7 0.10 1 197 39 39 ILE CG2 C 18.0 0.09 1 198 39 39 ILE CD1 C 14.5 0.13 1 199 39 39 ILE N N 121.3 0.20 1 200 40 40 TYR C C 180.1 0.11 1 201 40 40 TYR CA C 57.9 0.07 1 202 40 40 TYR CB C 36.2 0.09 1 203 40 40 TYR CG C 129.9 0.17 1 204 40 40 TYR N N 118.9 0.19 1 205 41 41 SER C C 176.1 0.13 1 206 41 41 SER CA C 63.0 0.10 1 207 41 41 SER CB C 63.6 0.00 1 208 41 41 SER N N 114.0 0.12 1 209 42 42 MET CA C 57.9 0.07 1 210 42 42 MET CB C 32.1 0.05 1 211 42 42 MET N N 120.5 0.03 1 212 43 43 LEU C C 178.6 0.09 1 213 43 43 LEU CA C 57.3 0.07 1 214 43 43 LEU CB C 42.8 0.06 1 215 43 43 LEU CG C 28.1 0.07 1 216 43 43 LEU CD1 C 24.8 0.05 1 217 43 43 LEU N N 117.3 0.15 1 218 44 44 ARG C C 177.2 0.08 1 219 44 44 ARG CA C 58.8 0.11 1 220 44 44 ARG CB C 31.3 0.08 1 221 44 44 ARG CG C 29.3 0.07 1 222 44 44 ARG CD C 43.7 0.06 1 223 44 44 ARG CZ C 159.9 0.06 1 224 44 44 ARG N N 118.3 0.20 1 225 44 44 ARG NE N 85.1 0.17 1 226 44 44 ARG NH1 N 72.6 0.00 2 227 45 45 LYS C C 175.8 0.13 1 228 45 45 LYS CA C 57.0 0.13 1 229 45 45 LYS CB C 33.8 0.12 1 230 45 45 LYS CG C 25.6 0.08 1 231 45 45 LYS CD C 29.4 0.06 1 232 45 45 LYS CE C 43.7 0.02 1 233 45 45 LYS N N 116.3 0.22 1 234 46 46 ALA C C 181.8 0.05 1 235 46 46 ALA CA C 55.4 0.06 1 236 46 46 ALA CB C 19.6 0.07 1 237 46 46 ALA N N 127.3 0.18 1 stop_ save_ save_Threonine5_type2 _Saveframe_category assigned_chemical_shifts _Details 'They are additional peaks observed for those residues.' loop_ _Software_label $SPARKY $NMRPipe stop_ loop_ _Experiment_label '3D NCACX' '3D NCOCX' '2D CC DARR' stop_ loop_ _Sample_label $Pf1_U 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 5 5 THR CA C 63.3 0.14 1 2 5 5 THR CB C 68.8 0.12 1 3 5 5 THR CG2 C 22.3 0.06 1 stop_ save_ save_Threonine5_type3 _Saveframe_category assigned_chemical_shifts _Details 'They are additional peaks observed for those residues.' loop_ _Software_label $SPARKY $NMRPipe stop_ loop_ _Experiment_label '3D NCACX' '3D NCOCX' '2D CC DARR' stop_ loop_ _Sample_label $Pf1_U 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 5 5 THR CA C 64.4 0.06 1 2 5 5 THR CB C 68.4 0.02 1 3 5 5 THR CG2 C 22.8 0.03 1 stop_ save_ save_M42_type2 _Saveframe_category assigned_chemical_shifts _Details 'They are additional peaks observed for those residues.' loop_ _Software_label $SPARKY $NMRPipe stop_ loop_ _Experiment_label '3D NCACX' stop_ loop_ _Sample_label $Pf1_U 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 42 42 MET CA C 58.4 0.12 1 2 42 42 MET CB C 32.7 0.06 1 stop_ save_