data_18770 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TatA T22P ; _BMRB_accession_number 18770 _BMRB_flat_file_name bmr18770.str _Entry_type original _Submission_date 2012-10-08 _Accession_date 2012-10-08 _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 Rodriguez Fernanda M. . 2 Berks Ben C. . 3 Schnell Jason R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 267 "13C chemical shifts" 144 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-21 update BMRB 'update entry citation' 2013-03-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18771 'TatA oligomer' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural model for the protein-translocating element of the twin-arginine transport system.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23471988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rodriguez Fernanda . . 2 Rouse Sarah L. . 3 Tait Claudia E. . 4 Harmer Jeffrey . . 5 'De Riso' Antonio . . 6 Timmel Christiane R. . 7 Sansom Mark S.P. . 8 Berks Ben C. . 9 Schnell Jason R. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E1092 _Page_last E1101 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TatA T22P' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TatA_T22P $TatA_T22P 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_TatA_T22P _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TatA_T22P _Molecular_mass 5177.260 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; XGGISIWQLLIIAVIVVLLF GPKKLGSIGSDLGASIKGFK KAMSDDEPK ; loop_ _Residue_seq_code _Residue_label 1 FME 2 GLY 3 GLY 4 ILE 5 SER 6 ILE 7 TRP 8 GLN 9 LEU 10 LEU 11 ILE 12 ILE 13 ALA 14 VAL 15 ILE 16 VAL 17 VAL 18 LEU 19 LEU 20 PHE 21 GLY 22 PRO 23 LYS 24 LYS 25 LEU 26 GLY 27 SER 28 ILE 29 GLY 30 SER 31 ASP 32 LEU 33 GLY 34 ALA 35 SER 36 ILE 37 LYS 38 GLY 39 PHE 40 LYS 41 LYS 42 ALA 43 MET 44 SER 45 ASP 46 ASP 47 GLU 48 PRO 49 LYS 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 BMRB 18771 "TatA oligomer" 97.96 55 97.92 97.92 6.08e-22 BMRB 19714 entity 97.96 100 97.92 97.92 1.16e-22 BMRB 19881 entity 97.96 97 97.92 97.92 7.61e-23 PDB 2LZR "Tata T22p" 97.96 55 100.00 100.00 5.82e-23 PDB 2LZS "Tata Oligomer" 97.96 55 97.92 97.92 6.08e-22 PDB 2MN6 "Solution Structure Of Dimeric Tata Of Twin-arginine Translocation System From E. Coli" 97.96 100 97.92 97.92 1.16e-22 PDB 2MN7 "Solution Structure Of Monomeric Tata Of Twin-arginine Translocation System From E. Coli" 97.96 97 97.92 97.92 7.61e-23 DBJ BAB38189 "Sec-independent protein translocase [Escherichia coli O157:H7 str. Sakai]" 97.96 89 97.92 97.92 2.11e-22 DBJ BAE77465 "TatABCE protein translocation system subunit [Escherichia coli str. K12 substr. W3110]" 97.96 89 97.92 97.92 2.11e-22 DBJ BAG79648 "Sec-independent protein translocase protein [Escherichia coli SE11]" 97.96 89 97.92 97.92 2.11e-22 DBJ BAI27909 "TatABCE protein translocation system subunit TatA [Escherichia coli O26:H11 str. 11368]" 97.96 89 97.92 97.92 2.11e-22 DBJ BAI33032 "TatABCE protein translocation system subunit TatA [Escherichia coli O103:H2 str. 12009]" 97.96 89 97.92 97.92 2.11e-22 EMBL CAA06724 "TatA protein [Escherichia coli]" 97.96 89 97.92 97.92 2.11e-22 EMBL CAP78301 "Sec-independent protein translocase protein tatA [Escherichia coli LF82]" 97.96 89 97.92 97.92 2.11e-22 EMBL CAQ34195 "tatA, subunit of TatABCE protein export complex [Escherichia coli BL21(DE3)]" 97.96 89 97.92 97.92 2.11e-22 EMBL CAQ91106 "TatABCE protein translocation system subunit [Escherichia fergusonii ATCC 35469]" 97.96 89 97.92 97.92 2.97e-22 EMBL CAR00812 "TatABCE protein translocation system subunit [Escherichia coli IAI1]" 97.96 89 97.92 97.92 2.11e-22 GB AAA67633 "o261 [Escherichia coli str. K-12 substr. MG1655]" 79.59 261 97.44 97.44 1.89e-15 GB AAC19240 "MttA1 [Escherichia coli]" 97.96 103 97.92 97.92 2.71e-22 GB AAC76839 "TatABCE protein translocation system subunit [Escherichia coli str. K-12 substr. MG1655]" 97.96 89 97.92 97.92 2.11e-22 GB AAG59032 "twin arginine translocation protein; sec-independent protein export [Escherichia coli O157:H7 str. EDL933]" 97.96 103 97.92 97.92 2.11e-22 GB AAN45349 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 97.96 103 97.92 97.92 2.71e-22 PIR D86071 "hypothetical protein tatA [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 97.96 103 97.92 97.92 2.11e-22 REF NP_312793 "twin arginine translocase A [Escherichia coli O157:H7 str. Sakai]" 97.96 89 97.92 97.92 2.11e-22 REF NP_418280 "TatABCE protein translocation system subunit [Escherichia coli str. K-12 substr. MG1655]" 97.96 89 97.92 97.92 2.11e-22 REF NP_709642 "twin-arginine translocation protein TatA [Shigella flexneri 2a str. 301]" 97.96 103 97.92 97.92 2.71e-22 REF WP_000508966 "protein translocase TatA [Escherichia fergusonii]" 97.96 89 97.92 97.92 2.97e-22 REF WP_000508967 "MULTISPECIES: protein translocase TatA [Escherichia]" 97.96 89 97.92 97.92 2.59e-22 SP P69428 "RecName: Full=Sec-independent protein translocase protein TatA" 97.96 89 97.92 97.92 2.11e-22 SP P69429 "RecName: Full=Sec-independent protein translocase protein TatA" 97.96 89 97.92 97.92 2.11e-22 SP P69430 "RecName: Full=Sec-independent protein translocase protein TatA" 97.96 89 97.92 97.92 2.11e-22 SP P69431 "RecName: Full=Sec-independent protein translocase protein TatA" 97.96 89 97.92 97.92 2.11e-22 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_FME _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-FORMYLMETHIONINE _BMRB_code FME _PDB_code FME _Standard_residue_derivative . _Molecular_mass 177.221 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CN CN C . 0 . ? O1 O1 O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? SD SD S . 0 . ? CE CE C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HCN HCN H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HXT HXT H . 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 SING N CN ? ? SING N CA ? ? SING N H ? ? DOUB CN O1 ? ? SING CN HCN ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG SD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING SD CE ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TatA_T22P '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 $TatA_T22P 'recombinant technology' . Escherichia coli . 'pET24 TatAd40 T22P' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TatA_T22P 0.5 mM '[U-100% 15N]' DPC 240 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'sodium phosphate' 0.05 M 'natural abundance' stop_ save_ save_NC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TatA_T22P 0.5 mM '[U-100% 13C; U-100% 15N]' DPC 240 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'sodium phosphate' 0.05 M 'natural abundance' stop_ save_ save_NC_deutDPC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TatA_T22P 0.5 mM '[U-100% 13C; U-100% 15N]' DPC 240 mM '[U-100% 2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'sodium phosphate' 0.05 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Homebuilt _Model OMEGA _Field_strength 950 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Homebuilt _Model OMEGA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Homebuilt _Model OMEGA _Field_strength 750 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVII _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $N save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $N save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $NC_deutDPC save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $NC_deutDPC save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC 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' 0.05 . M pH 7.0 . pH pressure 1 . atm temperature 303 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 na 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 HNCA' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $NC $N $NC_deutDPC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TatA_T22P _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 FME CA C 54.57 0.30 1 2 1 1 FME CE C 17.90 0.30 1 3 1 1 FME H H 8.69 0.02 1 4 1 1 FME HA H 4.56 0.02 1 5 1 1 FME HB2 H 2.01 0.02 2 6 1 1 FME HB3 H 2.14 0.02 2 7 1 1 FME HE1 H 2.07 0.02 1 8 1 1 FME HG2 H 2.55 0.02 2 9 1 1 FME HG3 H 2.59 0.02 2 10 1 1 FME N N 128.48 0.30 1 11 2 2 GLY H H 8.77 0.02 1 12 2 2 GLY HA2 H 3.91 0.02 1 13 2 2 GLY HA3 H 3.91 0.02 1 14 2 2 GLY C C 174.36 0.30 1 15 2 2 GLY CA C 46.42 0.30 1 16 2 2 GLY N N 109.72 0.30 1 17 3 3 GLY H H 8.38 0.02 1 18 3 3 GLY HA2 H 4.02 0.02 2 19 3 3 GLY HA3 H 3.92 0.02 2 20 3 3 GLY C C 173.77 0.30 1 21 3 3 GLY CA C 45.26 0.30 1 22 3 3 GLY N N 108.61 0.30 1 23 4 4 ILE H H 7.66 0.02 1 24 4 4 ILE HA H 4.39 0.02 1 25 4 4 ILE HB H 1.94 0.02 1 26 4 4 ILE HG12 H 1.23 0.02 2 27 4 4 ILE HG13 H 1.59 0.02 2 28 4 4 ILE HG2 H 0.96 0.02 1 29 4 4 ILE HD1 H 0.85 0.02 1 30 4 4 ILE C C 175.06 0.30 1 31 4 4 ILE CA C 60.63 0.30 1 32 4 4 ILE CG2 C 18.23 0.30 1 33 4 4 ILE CD1 C 14.03 0.30 1 34 4 4 ILE N N 120.93 0.30 1 35 5 5 SER H H 8.21 0.02 1 36 5 5 SER HA H 4.72 0.02 1 37 5 5 SER HB2 H 3.90 0.02 1 38 5 5 SER HB3 H 3.90 0.02 1 39 5 5 SER HG H 4.04 0.02 1 40 5 5 SER C C 175.65 0.30 1 41 5 5 SER CA C 57.38 0.30 1 42 5 5 SER N N 121.38 0.30 1 43 6 6 ILE H H 9.14 0.02 1 44 6 6 ILE HA H 3.81 0.02 1 45 6 6 ILE HB H 1.87 0.02 1 46 6 6 ILE HG12 H 1.17 0.02 2 47 6 6 ILE HG13 H 1.41 0.02 2 48 6 6 ILE HG2 H 0.65 0.02 1 49 6 6 ILE HD1 H 0.83 0.02 1 50 6 6 ILE C C 176.63 0.30 1 51 6 6 ILE CA C 64.05 0.30 1 52 6 6 ILE CG2 C 18.10 0.30 1 53 6 6 ILE CD1 C 13.97 0.30 1 54 6 6 ILE N N 123.49 0.30 1 55 7 7 TRP H H 7.58 0.02 1 56 7 7 TRP HA H 4.42 0.02 1 57 7 7 TRP HB2 H 3.29 0.02 1 58 7 7 TRP HB3 H 3.29 0.02 1 59 7 7 TRP HD1 H 7.60 0.02 1 60 7 7 TRP HE1 H 10.74 0.02 1 61 7 7 TRP HE3 H 7.48 0.02 1 62 7 7 TRP HZ2 H 7.58 0.02 1 63 7 7 TRP HZ3 H 6.93 0.02 1 64 7 7 TRP HH2 H 7.13 0.02 1 65 7 7 TRP C C 177.70 0.30 1 66 7 7 TRP CA C 59.66 0.30 1 67 7 7 TRP CD1 C 128.42 0.30 1 68 7 7 TRP CE3 C 121.11 0.30 1 69 7 7 TRP CZ2 C 115.05 0.30 1 70 7 7 TRP CZ3 C 121.11 0.30 1 71 7 7 TRP CH2 C 124.28 0.30 1 72 7 7 TRP N N 119.41 0.30 1 73 7 7 TRP NE1 N 131.57 0.30 1 74 8 8 GLN H H 7.21 0.02 1 75 8 8 GLN HA H 3.76 0.02 1 76 8 8 GLN HB2 H 1.74 0.02 1 77 8 8 GLN HB3 H 1.74 0.02 1 78 8 8 GLN HG3 H 2.33 0.02 1 79 8 8 GLN C C 177.77 0.30 1 80 8 8 GLN CA C 59.50 0.30 1 81 8 8 GLN N N 118.18 0.30 1 82 9 9 LEU H H 7.74 0.02 1 83 9 9 LEU HA H 3.94 0.02 1 84 9 9 LEU HB2 H 1.86 0.02 2 85 9 9 LEU HB3 H 1.74 0.02 2 86 9 9 LEU HG H 1.58 0.02 1 87 9 9 LEU HD1 H 0.89 0.02 1 88 9 9 LEU HD2 H 0.85 0.02 1 89 9 9 LEU C C 178.14 0.30 1 90 9 9 LEU CA C 58.08 0.30 1 91 9 9 LEU CD1 C 25.85 0.30 1 92 9 9 LEU CD2 C 24.73 0.30 1 93 9 9 LEU N N 118.44 0.30 1 94 10 10 LEU H H 8.24 0.02 1 95 10 10 LEU HA H 4.00 0.02 1 96 10 10 LEU HB3 H 1.88 0.02 1 97 10 10 LEU HG H 1.75 0.02 1 98 10 10 LEU HD1 H 0.89 0.02 1 99 10 10 LEU HD2 H 0.90 0.02 1 100 10 10 LEU C C 177.92 0.30 1 101 10 10 LEU CA C 58.22 0.30 1 102 10 10 LEU CD1 C 25.75 0.30 1 103 10 10 LEU CD2 C 24.85 0.30 1 104 10 10 LEU N N 118.57 0.30 1 105 11 11 ILE H H 7.75 0.02 1 106 11 11 ILE HA H 3.72 0.02 1 107 11 11 ILE HB H 2.10 0.02 1 108 11 11 ILE HG12 H 1.24 0.02 2 109 11 11 ILE HG13 H 2.01 0.02 2 110 11 11 ILE HG2 H 0.96 0.02 1 111 11 11 ILE HD1 H 1.00 0.02 1 112 11 11 ILE C C 177.29 0.30 1 113 11 11 ILE CA C 65.44 0.30 1 114 11 11 ILE CG2 C 18.24 0.30 1 115 11 11 ILE CD1 C 13.94 0.30 1 116 11 11 ILE N N 118.10 0.30 1 117 12 12 ILE H H 7.78 0.02 1 118 12 12 ILE HA H 3.59 0.02 1 119 12 12 ILE HB H 2.05 0.02 1 120 12 12 ILE HG12 H 1.07 0.02 2 121 12 12 ILE HG13 H 1.86 0.02 2 122 12 12 ILE HG2 H 0.86 0.02 1 123 12 12 ILE HD1 H 0.79 0.02 1 124 12 12 ILE C C 176.92 0.30 1 125 12 12 ILE CA C 65.67 0.30 1 126 12 12 ILE CG2 C 18.03 0.30 1 127 12 12 ILE CD1 C 13.62 0.30 1 128 12 12 ILE N N 119.20 0.30 1 129 13 13 ALA H H 8.43 0.02 1 130 13 13 ALA HA H 3.87 0.02 1 131 13 13 ALA HB H 1.47 0.02 1 132 13 13 ALA C C 178.60 0.30 1 133 13 13 ALA CA C 55.96 0.30 1 134 13 13 ALA CB C 18.64 0.30 1 135 13 13 ALA N N 121.38 0.30 1 136 14 14 VAL H H 8.24 0.02 1 137 14 14 VAL HA H 3.48 0.02 1 138 14 14 VAL HB H 2.32 0.02 1 139 14 14 VAL HG1 H 0.91 0.02 1 140 14 14 VAL HG2 H 1.08 0.02 1 141 14 14 VAL C C 177.27 0.30 1 142 14 14 VAL CA C 67.53 0.30 1 143 14 14 VAL CG1 C 22.19 0.30 1 144 14 14 VAL CG2 C 24.11 0.30 1 145 14 14 VAL N N 116.96 0.30 1 146 15 15 ILE H H 8.11 0.02 1 147 15 15 ILE HA H 3.58 0.02 1 148 15 15 ILE HB H 2.14 0.02 1 149 15 15 ILE HG12 H 1.16 0.02 2 150 15 15 ILE HG13 H 1.96 0.02 2 151 15 15 ILE HG2 H 0.88 0.02 1 152 15 15 ILE HD1 H 0.81 0.02 1 153 15 15 ILE C C 177.46 0.30 1 154 15 15 ILE CA C 66.42 0.30 1 155 15 15 ILE CG2 C 18.07 0.30 1 156 15 15 ILE CD1 C 14.00 0.30 1 157 15 15 ILE N N 119.67 0.30 1 158 16 16 VAL H H 8.51 0.02 1 159 16 16 VAL HA H 3.72 0.02 1 160 16 16 VAL HB H 2.38 0.02 1 161 16 16 VAL HG1 H 1.02 0.02 1 162 16 16 VAL HG2 H 1.13 0.02 1 163 16 16 VAL C C 178.12 0.30 1 164 16 16 VAL CA C 67.83 0.30 1 165 16 16 VAL CG1 C 22.84 0.30 1 166 16 16 VAL CG2 C 24.12 0.30 1 167 16 16 VAL N N 118.47 0.30 1 168 17 17 VAL H H 8.38 0.02 1 169 17 17 VAL HA H 3.57 0.02 1 170 17 17 VAL HB H 2.29 0.02 1 171 17 17 VAL HG1 H 0.97 0.02 1 172 17 17 VAL HG2 H 1.09 0.02 1 173 17 17 VAL C C 178.08 0.30 1 174 17 17 VAL CA C 67.53 0.30 1 175 17 17 VAL CG1 C 22.77 0.30 1 176 17 17 VAL CG2 C 24.31 0.30 1 177 17 17 VAL N N 120.38 0.30 1 178 18 18 LEU H H 8.36 0.02 1 179 18 18 LEU HA H 4.04 0.02 1 180 18 18 LEU HB2 H 1.99 0.02 1 181 18 18 LEU HB3 H 1.99 0.02 1 182 18 18 LEU HG H 1.44 0.02 1 183 18 18 LEU HD1 H 0.85 0.02 1 184 18 18 LEU HD2 H 0.88 0.02 1 185 18 18 LEU C C 177.82 0.30 1 186 18 18 LEU CA C 57.99 0.30 1 187 18 18 LEU CD1 C 26.61 0.30 1 188 18 18 LEU CD2 C 24.04 0.30 1 189 18 18 LEU N N 120.34 0.30 1 190 19 19 LEU H H 8.19 0.02 1 191 19 19 LEU HA H 4.05 0.02 1 192 19 19 LEU HB2 H 1.62 0.02 1 193 19 19 LEU HD1 H 0.76 0.02 1 194 19 19 LEU HD2 H 0.71 0.02 1 195 19 19 LEU C C 178.25 0.30 1 196 19 19 LEU CA C 57.27 0.30 1 197 19 19 LEU CD1 C 26.22 0.30 1 198 19 19 LEU CD2 C 24.20 0.30 1 199 19 19 LEU N N 116.04 0.30 1 200 20 20 PHE H H 8.28 0.02 1 201 20 20 PHE HA H 4.01 0.02 1 202 20 20 PHE HB2 H 2.98 0.02 2 203 20 20 PHE HB3 H 3.22 0.02 2 204 20 20 PHE HD1 H 7.50 0.02 1 205 20 20 PHE HE1 H 7.27 0.02 3 206 20 20 PHE HE2 H 7.17 0.02 3 207 20 20 PHE C C 177.00 0.30 1 208 20 20 PHE CA C 59.23 0.30 1 209 20 20 PHE CD1 C 132.52 0.30 1 210 20 20 PHE CD2 C 127.95 0.30 1 211 20 20 PHE CE1 C 131.20 0.30 1 212 20 20 PHE CE2 C 129.38 0.30 1 213 20 20 PHE CZ C 125.06 0.30 1 214 20 20 PHE N N 114.31 0.30 1 215 21 21 GLY H H 8.21 0.02 1 216 21 21 GLY HA2 H 4.38 0.02 2 217 21 21 GLY HA3 H 4.23 0.02 2 218 21 21 GLY CA C 46.43 0.30 1 219 21 21 GLY N N 109.42 0.30 1 220 22 22 PRO HA H 4.32 0.02 1 221 22 22 PRO C C 177.64 0.30 1 222 22 22 PRO CA C 65.00 0.30 1 223 23 23 LYS H H 8.45 0.02 1 224 23 23 LYS HA H 4.17 0.02 1 225 23 23 LYS HB2 H 1.93 0.02 1 226 23 23 LYS HB3 H 1.93 0.02 1 227 23 23 LYS HG2 H 1.61 0.02 1 228 23 23 LYS HG3 H 1.61 0.02 1 229 23 23 LYS HD2 H 1.77 0.02 1 230 23 23 LYS HD3 H 1.77 0.02 1 231 23 23 LYS C C 178.65 0.30 1 232 23 23 LYS CA C 59.15 0.30 1 233 23 23 LYS N N 118.97 0.30 1 234 24 24 LYS H H 8.16 0.02 1 235 24 24 LYS HA H 4.33 0.02 1 236 24 24 LYS HB2 H 1.90 0.02 1 237 24 24 LYS HB3 H 1.90 0.02 1 238 24 24 LYS HG2 H 1.46 0.02 1 239 24 24 LYS HG3 H 1.46 0.02 1 240 24 24 LYS HD2 H 1.79 0.02 1 241 24 24 LYS HD3 H 1.79 0.02 1 242 24 24 LYS C C 177.95 0.30 1 243 24 24 LYS CA C 57.19 0.30 1 244 24 24 LYS N N 119.99 0.30 1 245 25 25 LEU H H 7.85 0.02 1 246 25 25 LEU HA H 4.13 0.02 1 247 25 25 LEU HB2 H 1.81 0.02 1 248 25 25 LEU HB3 H 1.81 0.02 1 249 25 25 LEU HG H 1.61 0.02 1 250 25 25 LEU HD1 H 0.93 0.02 1 251 25 25 LEU HD2 H 0.83 0.02 1 252 25 25 LEU C C 177.98 0.30 1 253 25 25 LEU CA C 57.13 0.30 1 254 25 25 LEU CD1 C 26.21 0.30 1 255 25 25 LEU CD2 C 24.47 0.30 1 256 25 25 LEU N N 119.39 0.30 1 257 26 26 GLY H H 8.28 0.02 1 258 26 26 GLY HA2 H 3.96 0.02 2 259 26 26 GLY HA3 H 3.86 0.02 2 260 26 26 GLY C C 175.11 0.30 1 261 26 26 GLY CA C 46.79 0.30 1 262 26 26 GLY N N 105.89 0.30 1 263 27 27 SER H H 8.02 0.02 1 264 27 27 SER HA H 4.44 0.02 1 265 27 27 SER HB2 H 4.00 0.02 1 266 27 27 SER HB3 H 4.00 0.02 1 267 27 27 SER C C 175.75 0.30 1 268 27 27 SER CA C 60.19 0.30 1 269 27 27 SER N N 117.00 0.30 1 270 28 28 ILE H H 7.87 0.02 1 271 28 28 ILE HA H 4.09 0.02 1 272 28 28 ILE HB H 1.98 0.02 1 273 28 28 ILE HG12 H 1.26 0.02 2 274 28 28 ILE HG13 H 1.67 0.02 2 275 28 28 ILE HG2 H 0.96 0.02 1 276 28 28 ILE HD1 H 0.86 0.02 1 277 28 28 ILE C C 177.04 0.30 1 278 28 28 ILE CA C 63.66 0.30 1 279 28 28 ILE CG2 C 18.31 0.30 1 280 28 28 ILE CD1 C 14.37 0.30 1 281 28 28 ILE N N 121.65 0.30 1 282 29 29 GLY H H 8.37 0.02 1 283 29 29 GLY HA2 H 4.04 0.02 2 284 29 29 GLY HA3 H 3.84 0.02 2 285 29 29 GLY C C 174.58 0.30 1 286 29 29 GLY CA C 46.68 0.30 1 287 29 29 GLY N N 108.41 0.30 1 288 30 30 SER H H 8.06 0.02 1 289 30 30 SER HA H 4.32 0.02 1 290 30 30 SER HB2 H 3.98 0.02 2 291 30 30 SER HB3 H 3.84 0.02 2 292 30 30 SER C C 175.83 0.30 1 293 30 30 SER CA C 60.77 0.30 1 294 30 30 SER N N 116.09 0.30 1 295 31 31 ASP H H 8.24 0.02 1 296 31 31 ASP HA H 4.62 0.02 1 297 31 31 ASP HB2 H 2.75 0.02 1 298 31 31 ASP C C 177.69 0.30 1 299 31 31 ASP CA C 55.71 0.30 1 300 31 31 ASP N N 122.82 0.30 1 301 32 32 LEU H H 8.39 0.02 1 302 32 32 LEU HA H 4.19 0.02 1 303 32 32 LEU HB2 H 1.83 0.02 1 304 32 32 LEU HB3 H 1.83 0.02 1 305 32 32 LEU HG H 1.66 0.02 1 306 32 32 LEU HD1 H 0.96 0.02 1 307 32 32 LEU HD2 H 0.92 0.02 1 308 32 32 LEU C C 178.58 0.30 1 309 32 32 LEU CA C 57.51 0.30 1 310 32 32 LEU CD1 C 25.76 0.30 1 311 32 32 LEU CD2 C 24.98 0.30 1 312 32 32 LEU N N 123.09 0.30 1 313 33 33 GLY H H 8.56 0.02 1 314 33 33 GLY HA2 H 4.03 0.02 2 315 33 33 GLY HA3 H 3.73 0.02 2 316 33 33 GLY C C 175.56 0.30 1 317 33 33 GLY CA C 47.23 0.30 1 318 33 33 GLY N N 107.33 0.30 1 319 34 34 ALA H H 8.09 0.02 1 320 34 34 ALA HA H 4.21 0.02 1 321 34 34 ALA HB H 1.50 0.02 1 322 34 34 ALA C C 180.04 0.30 1 323 34 34 ALA CA C 54.70 0.30 1 324 34 34 ALA CB C 19.29 0.30 1 325 34 34 ALA N N 123.92 0.30 1 326 35 35 SER H H 8.04 0.02 1 327 35 35 SER HA H 4.40 0.02 1 328 35 35 SER HB2 H 4.08 0.02 2 329 35 35 SER HB3 H 3.86 0.02 2 330 35 35 SER C C 175.63 0.30 1 331 35 35 SER CA C 61.66 0.30 1 332 35 35 SER N N 116.06 0.30 1 333 36 36 ILE H H 8.28 0.02 1 334 36 36 ILE HA H 3.88 0.02 1 335 36 36 ILE HB H 2.04 0.02 1 336 36 36 ILE HG12 H 1.20 0.02 2 337 36 36 ILE HG13 H 1.76 0.02 2 338 36 36 ILE HG2 H 1.00 0.02 1 339 36 36 ILE HD1 H 0.91 0.02 1 340 36 36 ILE C C 177.33 0.30 1 341 36 36 ILE CA C 64.52 0.30 1 342 36 36 ILE CG2 C 18.40 0.30 1 343 36 36 ILE CD1 C 14.06 0.30 1 344 36 36 ILE N N 122.33 0.30 1 345 37 37 LYS H H 8.13 0.02 1 346 37 37 LYS HA H 4.04 0.02 1 347 37 37 LYS HB2 H 1.92 0.02 1 348 37 37 LYS HB3 H 1.92 0.02 1 349 37 37 LYS HG2 H 1.54 0.02 1 350 37 37 LYS HG3 H 1.54 0.02 1 351 37 37 LYS HD2 H 1.77 0.02 1 352 37 37 LYS HD3 H 1.77 0.02 1 353 37 37 LYS C C 178.95 0.30 1 354 37 37 LYS CA C 59.73 0.30 1 355 37 37 LYS N N 121.05 0.30 1 356 38 38 GLY H H 8.21 0.02 1 357 38 38 GLY HA2 H 3.99 0.02 2 358 38 38 GLY HA3 H 3.94 0.02 2 359 38 38 GLY C C 175.87 0.30 1 360 38 38 GLY CA C 46.63 0.30 1 361 38 38 GLY N N 107.75 0.30 1 362 39 39 PHE H H 8.13 0.02 1 363 39 39 PHE HA H 4.42 0.02 1 364 39 39 PHE HB2 H 3.23 0.02 2 365 39 39 PHE HB3 H 3.23 0.02 1 366 39 39 PHE HD1 H 7.29 0.02 3 367 39 39 PHE HD2 H 7.28 0.02 3 368 39 39 PHE HE1 H 7.25 0.02 1 369 39 39 PHE HZ H 7.23 0.02 1 370 39 39 PHE C C 176.51 0.30 1 371 39 39 PHE CA C 60.33 0.30 1 372 39 39 PHE CD1 C 131.70 0.30 1 373 39 39 PHE CD2 C 131.70 0.30 1 374 39 39 PHE CE1 C 131.68 0.30 1 375 39 39 PHE CE2 C 132.23 0.30 1 376 39 39 PHE CZ C 129.47 0.30 1 377 39 39 PHE N N 123.19 0.30 1 378 40 40 LYS H H 8.26 0.02 1 379 40 40 LYS HA H 3.96 0.02 1 380 40 40 LYS HB2 H 1.97 0.02 2 381 40 40 LYS HB3 H 1.88 0.02 2 382 40 40 LYS HG2 H 1.54 0.02 1 383 40 40 LYS HD2 H 1.73 0.02 2 384 40 40 LYS HD3 H 1.66 0.02 2 385 40 40 LYS C C 178.33 0.30 1 386 40 40 LYS CA C 59.21 0.30 1 387 40 40 LYS N N 119.83 0.30 1 388 41 41 LYS H H 8.04 0.02 1 389 41 41 LYS HA H 4.14 0.02 1 390 41 41 LYS HB2 H 1.91 0.02 1 391 41 41 LYS HB3 H 1.91 0.02 1 392 41 41 LYS HG2 H 1.52 0.02 2 393 41 41 LYS HG3 H 1.42 0.02 2 394 41 41 LYS HD2 H 1.72 0.02 1 395 41 41 LYS C C 177.79 0.30 1 396 41 41 LYS CA C 58.38 0.30 1 397 41 41 LYS N N 121.01 0.30 1 398 42 42 ALA H H 7.95 0.02 1 399 42 42 ALA HA H 4.25 0.02 1 400 42 42 ALA HB H 1.49 0.02 1 401 42 42 ALA C C 178.43 0.30 1 402 42 42 ALA CA C 53.90 0.30 1 403 42 42 ALA CB C 19.49 0.30 1 404 42 42 ALA N N 122.92 0.30 1 405 43 43 MET H H 7.79 0.02 1 406 43 43 MET HA H 4.45 0.02 1 407 43 43 MET HB2 H 2.10 0.02 2 408 43 43 MET HB3 H 2.00 0.02 2 409 43 43 MET HG2 H 1.33 0.02 2 410 43 43 MET HG3 H 2.40 0.02 2 411 43 43 MET HE H 2.04 0.02 1 412 43 43 MET C C 176.27 0.30 1 413 43 43 MET CA C 55.63 0.30 1 414 43 43 MET CE C 18.06 0.30 1 415 43 43 MET N N 116.17 0.30 1 416 44 44 SER H H 7.85 0.02 1 417 44 44 SER HA H 4.49 0.02 1 418 44 44 SER HB2 H 3.92 0.02 1 419 44 44 SER HB3 H 3.92 0.02 1 420 44 44 SER C C 173.99 0.30 1 421 44 44 SER CA C 58.75 0.30 1 422 44 44 SER N N 115.56 0.30 1 423 45 45 ASP H H 8.33 0.02 1 424 45 45 ASP HA H 4.51 0.02 1 425 45 45 ASP HB2 H 2.74 0.02 2 426 45 45 ASP HB3 H 2.66 0.02 2 427 45 45 ASP C C 175.93 0.30 1 428 45 45 ASP CA C 54.60 0.30 1 429 45 45 ASP N N 123.44 0.30 1 430 46 46 ASP H H 8.26 0.02 1 431 46 46 ASP HA H 4.61 0.02 1 432 46 46 ASP HB2 H 2.60 0.02 2 433 46 46 ASP HB3 H 2.69 0.02 2 434 46 46 ASP C C 176.04 0.30 1 435 46 46 ASP CA C 54.41 0.30 1 436 46 46 ASP N N 121.60 0.30 1 437 47 47 GLU H H 8.19 0.02 1 438 47 47 GLU HA H 4.55 0.02 1 439 47 47 GLU HB2 H 2.02 0.02 2 440 47 47 GLU HB3 H 1.94 0.02 2 441 47 47 GLU HG2 H 2.28 0.02 1 442 47 47 GLU HG3 H 2.28 0.02 1 443 47 47 GLU CA C 54.68 0.30 1 444 47 47 GLU N N 123.34 0.30 1 445 48 48 PRO HA H 4.24 0.02 1 446 48 48 PRO HB2 H 2.31 0.02 1 447 48 48 PRO HB3 H 2.31 0.02 1 448 48 48 PRO HG2 H 1.94 0.02 1 449 48 48 PRO HG3 H 1.94 0.02 1 450 48 48 PRO HD2 H 3.66 0.02 1 451 48 48 PRO HD3 H 3.66 0.02 1 452 49 49 LYS H H 8.35 0.02 1 453 49 49 LYS HA H 4.37 0.02 1 454 49 49 LYS HB2 H 1.78 0.02 2 455 49 49 LYS HB3 H 1.69 0.02 2 456 49 49 LYS HG2 H 1.38 0.02 1 457 49 49 LYS HG3 H 1.38 0.02 1 458 49 49 LYS CA C 56.19 0.30 1 459 49 49 LYS N N 121.73 0.30 1 stop_ save_