data_15546 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignment of the Transmembrane Helices of DsbB by 3D Magic Angle Spinning NMR ; _BMRB_accession_number 15546 _BMRB_flat_file_name bmr15546.str _Entry_type original _Submission_date 2007-11-05 _Accession_date 2007-11-05 _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 Li Ying . . 2 Berthold Deborah A. . 3 Frericks-Schmidt Heather L. . 4 Gennis Robert B. . 5 Rienstra Chad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 201 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-27 original author . stop_ _Original_release_date 2008-06-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical shift assignment of the transmembrane helices of DsbB, a 20-kDa integral membrane enzyme, by 3D magic-angle spinning NMR spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18227427 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Ying . . 2 Berthold Deborah A. . 3 Gennis Robert B. . 4 Rienstra Chad M. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 199 _Page_last 204 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DsbB-ubiquinone _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DsbB ploypeptide' $DsbB substrate $UQ8 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_DsbB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DsbB _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 186 _Mol_residue_sequence ; MLRFLNQASQGRGAWLLMAF TALALELTALWFQHVMLLKP SVLCIYERVALFGVLGAALI GAIAPKTPLRYVAMVIWLYS AFRGVQLTYEHTMLQLYPSP FATCDFMVRFPEWLPLDKWV PQVFVASGDCAERQWDFLGL EMPQWLLGIFIAYLIVAVLV VISQPFKAKKRDLFGRGSRS HHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 ARG 4 PHE 5 LEU 6 ASN 7 GLN 8 ALA 9 SER 10 GLN 11 GLY 12 ARG 13 GLY 14 ALA 15 TRP 16 LEU 17 LEU 18 MET 19 ALA 20 PHE 21 THR 22 ALA 23 LEU 24 ALA 25 LEU 26 GLU 27 LEU 28 THR 29 ALA 30 LEU 31 TRP 32 PHE 33 GLN 34 HIS 35 VAL 36 MET 37 LEU 38 LEU 39 LYS 40 PRO 41 SER 42 VAL 43 LEU 44 CYS 45 ILE 46 TYR 47 GLU 48 ARG 49 VAL 50 ALA 51 LEU 52 PHE 53 GLY 54 VAL 55 LEU 56 GLY 57 ALA 58 ALA 59 LEU 60 ILE 61 GLY 62 ALA 63 ILE 64 ALA 65 PRO 66 LYS 67 THR 68 PRO 69 LEU 70 ARG 71 TYR 72 VAL 73 ALA 74 MET 75 VAL 76 ILE 77 TRP 78 LEU 79 TYR 80 SER 81 ALA 82 PHE 83 ARG 84 GLY 85 VAL 86 GLN 87 LEU 88 THR 89 TYR 90 GLU 91 HIS 92 THR 93 MET 94 LEU 95 GLN 96 LEU 97 TYR 98 PRO 99 SER 100 PRO 101 PHE 102 ALA 103 THR 104 CYS 105 ASP 106 PHE 107 MET 108 VAL 109 ARG 110 PHE 111 PRO 112 GLU 113 TRP 114 LEU 115 PRO 116 LEU 117 ASP 118 LYS 119 TRP 120 VAL 121 PRO 122 GLN 123 VAL 124 PHE 125 VAL 126 ALA 127 SER 128 GLY 129 ASP 130 CYS 131 ALA 132 GLU 133 ARG 134 GLN 135 TRP 136 ASP 137 PHE 138 LEU 139 GLY 140 LEU 141 GLU 142 MET 143 PRO 144 GLN 145 TRP 146 LEU 147 LEU 148 GLY 149 ILE 150 PHE 151 ILE 152 ALA 153 TYR 154 LEU 155 ILE 156 VAL 157 ALA 158 VAL 159 LEU 160 VAL 161 VAL 162 ILE 163 SER 164 GLN 165 PRO 166 PHE 167 LYS 168 ALA 169 LYS 170 LYS 171 ARG 172 ASP 173 LEU 174 PHE 175 GLY 176 ARG 177 GLY 178 SER 179 ARG 180 SER 181 HIS 182 HIS 183 HIS 184 HIS 185 HIS 186 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 18395 DsbB 94.62 176 99.43 99.43 8.84e-122 BMRB 18493 DsbB 94.62 176 100.00 100.00 1.35e-122 PDB 2HI7 "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" 94.62 176 98.86 98.86 2.20e-120 PDB 2LEG "Membrane Protein Complex Dsbb-Dsba Structure By Joint Calculations With Solid-State Nmr And X-Ray Experimental Data" 94.62 176 98.86 98.86 2.20e-120 PDB 2LTQ "High Resolution Structure Of Dsbb C41s By Joint Calculation With Solid-state Nmr And X-ray Data" 94.62 176 100.00 100.00 1.35e-122 PDB 2ZUP "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" 94.62 176 98.86 98.86 2.20e-120 PDB 2ZUQ "Crystal Structure Of Dsbb-Fab Complex" 94.62 176 100.00 100.00 1.35e-122 PDB 3E9J "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" 100.00 182 97.31 97.31 2.23e-125 DBJ BAA36032 "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K12 substr. W3110]" 94.62 176 98.30 98.30 2.37e-120 DBJ BAB35103 "protein-disulfide oxidoreductase [Escherichia coli O157:H7 str. Sakai]" 94.62 176 98.30 98.30 2.37e-120 DBJ BAG76757 "disulfide bond formation protein [Escherichia coli SE11]" 94.62 176 97.16 97.73 1.19e-118 DBJ BAI24997 "oxidoreductase DsbB [Escherichia coli O26:H11 str. 11368]" 94.62 176 97.73 98.30 5.27e-120 DBJ BAI30121 "oxidoreductase DsbB [Escherichia coli O103:H2 str. 12009]" 94.62 176 98.30 98.30 2.37e-120 EMBL CAP75720 "Disulfide bond formation protein B [Escherichia coli LF82]" 94.62 176 97.16 97.73 4.74e-119 EMBL CAQ31687 "DsbB[reduced] [Escherichia coli BL21(DE3)]" 94.62 176 98.30 98.30 2.37e-120 EMBL CAQ98064 "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli IAI1]" 94.62 176 98.30 98.30 2.37e-120 EMBL CAR02574 "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli S88]" 94.62 176 97.16 97.73 4.74e-119 EMBL CAR12682 "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli UMN026]" 94.62 176 98.30 98.30 2.37e-120 GB AAA23711 "oxido-reductase [Escherichia coli]" 94.62 178 98.30 98.30 1.52e-120 GB AAB25233 "DsbB=disulfide bond formation protein [Escherichia coli, Peptide, 176 aa]" 94.62 176 98.30 98.30 2.37e-120 GB AAC74269 "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" 94.62 176 98.30 98.30 2.37e-120 GB AAG56036 "reoxidizes DsbA protein following formation of disulfide bond in P-ring of flagella [Escherichia coli O157:H7 str. EDL933]" 94.62 176 97.73 97.73 1.28e-119 GB AAN42789 "disulfide bond formation protein dsbB [Shigella flexneri 2a str. 301]" 94.62 176 97.73 98.30 5.27e-120 PIR H85696 "hypothetical protein dsbB [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 94.62 176 97.73 97.73 1.28e-119 REF NP_309707 "disulfide bond formation protein B [Escherichia coli O157:H7 str. Sakai]" 94.62 176 98.30 98.30 2.37e-120 REF NP_415703 "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" 94.62 176 98.30 98.30 2.37e-120 REF NP_707082 "disulfide bond formation protein B [Shigella flexneri 2a str. 301]" 94.62 176 97.73 98.30 5.27e-120 REF WP_000652474 "disulfide bond formation protein B, partial [Escherichia coli]" 65.59 122 100.00 100.00 6.24e-82 REF WP_000943442 "disulfide bond formation protein B [Escherichia coli]" 94.62 176 97.73 98.30 8.62e-120 SP A1AAA8 "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" 94.62 176 97.16 97.73 4.74e-119 SP P0A6M2 "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" 94.62 176 98.30 98.30 2.37e-120 SP P0A6M3 "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" 94.62 176 98.30 98.30 2.37e-120 SP P59343 "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" 94.62 176 97.16 97.73 4.74e-119 SP Q0T5L6 "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" 94.62 176 97.73 98.30 5.27e-120 stop_ save_ ############# # Ligands # ############# save_UQ8 _Saveframe_category ligand _Mol_type non-polymer _Name_common "UQ8 (UBIQUINONE-1)" _BMRB_code . _PDB_code UQ8 _Molecular_mass 250.290 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 03:25:04 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C N 0 . ? C10 C10 C N 0 . ? C11 C11 C N 0 . ? C2 C2 C N 0 . ? C3 C3 C N 0 . ? C4 C4 C N 0 . ? C5 C5 C N 0 . ? C6 C6 C N 0 . ? C7 C7 C N 0 . ? C8 C8 C N 0 . ? C9 C9 C N 0 . ? CM2 CM2 C N 0 . ? CM3 CM3 C N 0 . ? CM5 CM5 C N 0 . ? H101 H101 H N 0 . ? H102 H102 H N 0 . ? H103 H103 H N 0 . ? H111 H111 H N 0 . ? H112 H112 H N 0 . ? H113 H113 H N 0 . ? H71 H71 H N 0 . ? H72 H72 H N 0 . ? H8 H8 H N 0 . ? HM21 HM21 H N 0 . ? HM22 HM22 H N 0 . ? HM23 HM23 H N 0 . ? HM31 HM31 H N 0 . ? HM32 HM32 H N 0 . ? HM33 HM33 H N 0 . ? HM51 HM51 H N 0 . ? HM52 HM52 H N 0 . ? HM53 HM53 H N 0 . ? O1 O1 O N 0 . ? O2 O2 O N 0 . ? O3 O3 O N 0 . ? O4 O4 O N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 C2 ? ? SING C1 C6 ? ? SING C2 O2 ? ? DOUB C2 C3 ? ? SING O2 CM2 ? ? SING CM2 HM21 ? ? SING CM2 HM22 ? ? SING CM2 HM23 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING O3 CM3 ? ? SING CM3 HM31 ? ? SING CM3 HM32 ? ? SING CM3 HM33 ? ? DOUB C4 O4 ? ? SING C4 C5 ? ? SING C5 CM5 ? ? DOUB C5 C6 ? ? SING CM5 HM51 ? ? SING CM5 HM52 ? ? SING CM5 HM53 ? ? SING C6 C7 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? DOUB C8 C9 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C10 H103 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DsbB . 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 _Details $DsbB 'recombinant technology' . Escherichia coli C43(DE3) dsbB(Cys41Ser)-pQE70 'Inaba, K., Takahashi, Y. H., Fujieda, N., Kano, K., Miyoshi, H., Ito, K. J. Biol. Chem. 2004, 279, 6761-6768' 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 _Isotopic_labeling $DsbB 20 mg '[U-100% 13C; U-100% 15N]' 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' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_CC_DARR_mixing_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC DARR mixing' _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_3D_CAN(CO)CX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CAN(CO)CX' _Sample_label $sample_1 save_ save_3D_CON(CA)CX_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CON(CA)CX' _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' 25 . mM pH 7.5 . pH pressure 1 . atm 'temperature controller setting' 223 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . 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 '3D NCACX' '3D NCOCX' '3D CAN(CO)CX' '3D CON(CA)CX' 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 'DsbB ploypeptide' _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 16 16 LEU CA C 58.20 0.00 1 2 16 16 LEU CG C 26.98 0.00 1 3 17 17 LEU C C 178.54 0.18 1 4 17 17 LEU CA C 57.86 0.13 1 5 17 17 LEU CB C 41.40 0.10 1 6 17 17 LEU CG C 27.01 0.03 1 7 17 17 LEU N N 118.49 0.04 1 8 18 18 MET C C 180.26 0.07 1 9 18 18 MET CA C 60.33 0.12 1 10 18 18 MET CB C 31.67 0.11 1 11 18 18 MET CG C 33.35 0.09 1 12 18 18 MET N N 120.85 0.22 1 13 19 19 ALA C C 178.04 0.10 1 14 19 19 ALA CA C 55.59 0.10 1 15 19 19 ALA CB C 17.92 0.09 1 16 19 19 ALA N N 123.89 0.15 1 17 20 20 PHE C C 176.53 0.01 1 18 20 20 PHE CA C 62.49 0.15 1 19 20 20 PHE N N 118.19 0.10 1 20 21 21 THR C C 174.08 0.08 1 21 21 21 THR CA C 66.06 0.09 1 22 21 21 THR CB C 69.09 0.12 1 23 21 21 THR CG2 C 22.60 0.00 1 24 21 21 THR N N 109.25 0.13 1 25 22 22 ALA C C 179.35 0.11 1 26 22 22 ALA CA C 54.90 0.10 1 27 22 22 ALA CB C 17.73 0.08 1 28 22 22 ALA N N 123.53 0.08 1 29 23 23 LEU C C 177.77 0.02 1 30 23 23 LEU CA C 57.82 0.07 1 31 23 23 LEU CB C 41.43 0.00 1 32 23 23 LEU CD1 C 22.92 0.00 2 33 23 23 LEU CG C 26.89 0.11 1 34 23 23 LEU N N 118.99 0.06 1 35 24 24 ALA C C 180.56 0.07 1 36 24 24 ALA CA C 55.27 0.08 1 37 24 24 ALA CB C 17.52 0.14 1 38 24 24 ALA N N 119.86 0.12 1 39 25 25 LEU CA C 58.13 0.13 1 40 25 25 LEU CB C 43.77 0.00 1 41 25 25 LEU CG C 27.23 0.00 1 42 25 25 LEU N N 119.96 0.23 1 43 28 28 THR C C 175.03 0.12 1 44 28 28 THR CA C 67.38 0.02 1 45 29 29 ALA C C 179.59 0.09 1 46 29 29 ALA CA C 56.05 0.18 1 47 29 29 ALA CB C 16.67 0.06 1 48 29 29 ALA N N 122.54 0.35 1 49 30 30 LEU C C 178.02 0.00 1 50 30 30 LEU CA C 57.45 0.06 1 51 30 30 LEU CB C 41.81 0.12 1 52 30 30 LEU CD1 C 22.23 0.00 2 53 30 30 LEU CG C 26.51 0.05 1 54 30 30 LEU N N 117.40 0.03 1 55 43 43 LEU C C 179.10 0.20 1 56 43 43 LEU CA C 57.07 0.05 1 57 43 43 LEU CG C 26.82 0.00 1 58 44 44 CYS C C 177.46 0.05 1 59 44 44 CYS CA C 59.06 0.12 1 60 44 44 CYS CB C 27.86 0.05 1 61 44 44 CYS N N 114.11 0.17 1 62 45 45 ILE N N 121.76 0.03 1 63 49 49 VAL C C 176.92 0.07 1 64 49 49 VAL CA C 68.32 0.09 1 65 49 49 VAL CB C 30.88 0.21 1 66 49 49 VAL N N 120.91 0.00 1 67 50 50 ALA CA C 56.25 0.01 1 68 50 50 ALA CB C 16.68 0.00 1 69 50 50 ALA N N 123.01 0.10 1 70 51 51 LEU C C 177.84 0.06 1 71 51 51 LEU CA C 57.43 0.12 1 72 51 51 LEU CB C 41.42 0.24 1 73 51 51 LEU CG C 26.44 0.06 1 74 51 51 LEU N N 115.50 0.01 1 75 52 52 PHE C C 179.04 0.09 1 76 52 52 PHE CA C 62.65 0.18 1 77 52 52 PHE CB C 38.27 0.00 1 78 52 52 PHE N N 122.69 0.12 1 79 53 53 GLY C C 175.33 0.17 1 80 53 53 GLY CA C 48.09 0.09 1 81 53 53 GLY N N 110.86 0.16 1 82 54 54 VAL C C 176.90 0.07 1 83 54 54 VAL CA C 67.51 0.08 1 84 54 54 VAL CB C 31.11 0.11 1 85 54 54 VAL CG1 C 22.32 0.11 2 86 54 54 VAL CG2 C 21.20 0.03 2 87 54 54 VAL N N 121.84 0.11 1 88 55 55 LEU C C 178.02 0.19 1 89 55 55 LEU CA C 57.97 0.22 1 90 55 55 LEU N N 120.01 0.09 1 91 56 56 GLY C C 174.54 0.13 1 92 56 56 GLY CA C 47.58 0.07 1 93 56 56 GLY N N 106.35 0.08 1 94 57 57 ALA C C 178.57 0.07 1 95 57 57 ALA CA C 55.59 0.09 1 96 57 57 ALA CB C 17.96 0.07 1 97 57 57 ALA N N 122.96 0.15 1 98 58 58 ALA C C 179.27 0.18 1 99 58 58 ALA CA C 54.76 0.11 1 100 58 58 ALA CB C 17.85 0.10 1 101 58 58 ALA N N 118.81 0.13 1 102 59 59 LEU C C 177.70 0.05 1 103 59 59 LEU CA C 57.45 0.07 1 104 59 59 LEU CB C 41.05 0.06 1 105 59 59 LEU CG C 26.22 0.03 1 106 59 59 LEU N N 115.36 0.13 1 107 60 60 ILE C C 179.86 0.14 1 108 60 60 ILE CA C 64.45 0.15 1 109 60 60 ILE CB C 37.10 0.00 1 110 60 60 ILE N N 116.19 0.13 1 111 61 61 GLY C C 173.60 0.07 1 112 61 61 GLY CA C 45.71 0.12 1 113 61 61 GLY N N 110.31 0.12 1 114 62 62 ALA C C 176.26 0.00 1 115 62 62 ALA CA C 53.21 0.10 1 116 62 62 ALA CB C 19.02 0.01 1 117 62 62 ALA N N 118.95 0.16 1 118 63 63 ILE N N 116.46 0.00 1 119 72 72 VAL C C 177.58 0.14 1 120 72 72 VAL CA C 66.15 0.10 1 121 72 72 VAL CB C 31.38 0.14 1 122 72 72 VAL CG1 C 22.75 0.00 2 123 72 72 VAL CG2 C 21.17 0.00 2 124 72 72 VAL N N 119.00 0.00 1 125 73 73 ALA C C 179.69 0.12 1 126 73 73 ALA CA C 55.79 0.13 1 127 73 73 ALA CB C 19.29 0.08 1 128 73 73 ALA N N 120.04 0.13 1 129 74 74 MET C C 177.07 0.17 1 130 74 74 MET CA C 61.00 0.06 1 131 74 74 MET CB C 33.65 0.00 1 132 74 74 MET CG C 36.04 0.00 1 133 74 74 MET N N 115.58 0.14 1 134 75 75 VAL C C 177.13 0.11 1 135 75 75 VAL CA C 67.78 0.15 1 136 75 75 VAL CB C 31.47 0.18 1 137 75 75 VAL CG1 C 23.33 0.15 2 138 75 75 VAL CG2 C 21.56 0.00 2 139 75 75 VAL N N 118.57 0.20 1 140 76 76 ILE C C 178.60 0.06 1 141 76 76 ILE CA C 65.97 0.16 1 142 76 76 ILE CB C 38.46 0.06 1 143 76 76 ILE CG1 C 31.33 0.00 1 144 76 76 ILE CG2 C 16.99 0.00 1 145 76 76 ILE N N 119.01 0.23 1 146 77 77 TRP C C 177.18 0.12 1 147 77 77 TRP CA C 58.81 0.11 1 148 77 77 TRP CB C 30.83 0.18 1 149 77 77 TRP CD1 C 122.57 0.00 4 150 77 77 TRP CG C 114.13 0.00 1 151 77 77 TRP N N 125.39 0.17 1 152 78 78 LEU C C 178.28 0.08 1 153 78 78 LEU CA C 58.24 0.20 1 154 78 78 LEU CB C 43.80 0.18 1 155 78 78 LEU CG C 27.08 0.18 1 156 78 78 LEU N N 118.81 0.14 1 157 79 79 TYR C C 176.67 0.13 1 158 79 79 TYR CA C 62.70 0.16 1 159 79 79 TYR N N 118.36 0.03 1 160 80 80 SER C C 175.91 0.08 1 161 80 80 SER CA C 63.55 0.04 1 162 80 80 SER N N 114.16 0.13 1 163 81 81 ALA C C 178.02 0.09 1 164 81 81 ALA CA C 55.18 0.09 1 165 81 81 ALA CB C 17.86 0.07 1 166 81 81 ALA N N 121.07 0.13 1 167 82 82 PHE N N 119.34 0.00 1 168 84 84 GLY C C 176.80 0.09 1 169 84 84 GLY CA C 46.18 0.00 1 170 85 85 VAL C C 176.29 0.07 1 171 85 85 VAL CA C 67.05 0.10 1 172 85 85 VAL CB C 30.83 0.08 1 173 85 85 VAL CG1 C 23.76 0.00 2 174 85 85 VAL CG2 C 21.78 0.00 2 175 85 85 VAL N N 124.85 0.24 1 176 86 86 GLN C C 178.76 0.00 1 177 86 86 GLN CA C 59.49 0.07 1 178 86 86 GLN CB C 29.28 0.00 1 179 86 86 GLN N N 116.56 0.23 1 180 146 146 LEU C C 177.05 0.08 1 181 146 146 LEU CA C 56.61 0.04 1 182 146 146 LEU CB C 41.56 0.00 1 183 146 146 LEU CG C 26.14 0.00 1 184 147 147 LEU C C 178.72 0.11 1 185 147 147 LEU CA C 58.13 0.12 1 186 147 147 LEU CB C 40.83 0.08 1 187 147 147 LEU CG C 27.41 0.21 1 188 147 147 LEU N N 123.61 0.16 1 189 148 148 GLY C C 174.48 0.20 1 190 148 148 GLY CA C 48.15 0.04 1 191 148 148 GLY N N 104.53 0.09 1 192 149 149 ILE C C 177.72 0.11 1 193 149 149 ILE CA C 65.99 0.07 1 194 149 149 ILE CB C 38.37 0.08 1 195 149 149 ILE CG1 C 29.86 0.06 1 196 149 149 ILE CG2 C 18.15 0.02 1 197 149 149 ILE N N 121.82 0.12 1 198 150 150 PHE C C 178.94 0.06 1 199 150 150 PHE CA C 63.41 0.12 1 200 150 150 PHE CB C 38.27 0.19 1 201 150 150 PHE N N 118.87 0.14 1 202 151 151 ILE C C 177.29 0.09 1 203 151 151 ILE CA C 66.63 0.06 1 204 151 151 ILE CB C 37.38 0.07 1 205 151 151 ILE CG1 C 31.01 0.00 1 206 151 151 ILE CG2 C 18.01 0.12 1 207 151 151 ILE N N 120.44 0.22 1 208 152 152 ALA C C 179.13 0.03 1 209 152 152 ALA CA C 56.27 0.10 1 210 152 152 ALA CB C 17.92 0.14 1 211 152 152 ALA N N 122.85 0.15 1 212 153 153 TYR C C 179.70 0.10 1 213 153 153 TYR CA C 64.37 0.09 1 214 153 153 TYR CB C 39.56 0.05 1 215 153 153 TYR N N 116.19 0.09 1 216 154 154 LEU C C 177.04 0.09 1 217 154 154 LEU CA C 57.88 0.08 1 218 154 154 LEU CB C 41.88 0.11 1 219 154 154 LEU CG C 27.06 0.06 1 220 154 154 LEU N N 122.43 0.18 1 221 155 155 ILE C C 177.59 0.13 1 222 155 155 ILE CA C 66.04 0.13 1 223 155 155 ILE CB C 38.23 0.14 1 224 155 155 ILE CG1 C 31.49 0.00 1 225 155 155 ILE N N 119.04 0.18 1 226 156 156 VAL C C 176.09 0.12 1 227 156 156 VAL CA C 67.72 0.06 1 228 156 156 VAL CB C 31.75 0.11 1 229 156 156 VAL CG1 C 24.32 0.00 2 230 156 156 VAL CG2 C 23.06 0.08 2 231 156 156 VAL N N 117.53 0.16 1 232 157 157 ALA C C 178.98 0.10 1 233 157 157 ALA CA C 54.80 0.07 1 234 157 157 ALA CB C 16.04 0.07 1 235 157 157 ALA N N 122.43 0.12 1 236 158 158 VAL C C 177.55 0.16 1 237 158 158 VAL CA C 67.19 0.12 1 238 158 158 VAL CB C 31.40 0.12 1 239 158 158 VAL CG1 C 23.55 0.00 2 240 158 158 VAL CG2 C 21.90 0.00 2 241 158 158 VAL N N 116.12 0.16 1 242 159 159 LEU C C 178.18 0.07 1 243 159 159 LEU CA C 57.46 0.16 1 244 159 159 LEU CB C 41.28 0.20 1 245 159 159 LEU CG C 26.80 0.20 1 246 159 159 LEU N N 117.40 0.17 1 247 160 160 VAL C C 177.56 0.04 1 248 160 160 VAL CA C 67.30 0.15 1 249 160 160 VAL CB C 30.94 0.00 1 250 160 160 VAL CG1 C 23.61 0.00 2 251 160 160 VAL N N 118.94 0.15 1 252 161 161 VAL C C 176.79 0.08 1 253 161 161 VAL CA C 67.72 0.08 1 254 161 161 VAL CB C 31.68 0.01 1 255 161 161 VAL CG1 C 23.19 0.00 2 256 161 161 VAL CG2 C 21.48 0.00 2 257 161 161 VAL N N 118.53 0.07 1 258 162 162 ILE N N 118.50 0.06 1 stop_ save_