data_18437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of gpFI C-terminal domain ; _BMRB_accession_number 18437 _BMRB_flat_file_name bmr18437.str _Entry_type original _Submission_date 2012-05-02 _Accession_date 2012-05-02 _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 Popovic Ana . . 2 Wu Bin . . 3 Edwards Aled M. . 4 Davidson Alan R. . 5 Maxwell Karen L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 319 "13C chemical shifts" 187 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 update BMRB 'update entry citation' 2012-07-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and biochemical characterization of phage FI protein (gpFI) reveals a novel mechanism of DNA packaging chaperone activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22801427 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Popovic Ana . . 2 Wu Bin . . 3 Arrowsmith Cheryl H. . 4 Edwards Aled M. . 5 Davidson Alan R. . 6 Maxwell Karen L. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 32085 _Page_last 32095 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'gpFI C-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'gpFI C-terminal domain' $gpFI 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_gpFI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common polypeptide _Molecular_mass 6495.518 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; PDTVILDTSELVTVVALVKL HTDALHATRDEPVAFVLPGT AFRVSAGVAAEMTERGLARM Q ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 72 PRO 2 73 ASP 3 74 THR 4 75 VAL 5 76 ILE 6 77 LEU 7 78 ASP 8 79 THR 9 80 SER 10 81 GLU 11 82 LEU 12 83 VAL 13 84 THR 14 85 VAL 15 86 VAL 16 87 ALA 17 88 LEU 18 89 VAL 19 90 LYS 20 91 LEU 21 92 HIS 22 93 THR 23 94 ASP 24 95 ALA 25 96 LEU 26 97 HIS 27 98 ALA 28 99 THR 29 100 ARG 30 101 ASP 31 102 GLU 32 103 PRO 33 104 VAL 34 105 ALA 35 106 PHE 36 107 VAL 37 108 LEU 38 109 PRO 39 110 GLY 40 111 THR 41 112 ALA 42 113 PHE 43 114 ARG 44 115 VAL 45 116 SER 46 117 ALA 47 118 GLY 48 119 VAL 49 120 ALA 50 121 ALA 51 122 GLU 52 123 MET 53 124 THR 54 125 GLU 55 126 ARG 56 127 GLY 57 128 LEU 58 129 ALA 59 130 ARG 60 131 MET 61 132 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 2LSM "Solution Structure Of Gpfi C-terminal Domain" 100.00 61 100.00 100.00 2.37e-33 DBJ BAB35059 "DNA packaging protein [Escherichia coli O157:H7 str. Sakai]" 100.00 132 98.36 98.36 1.77e-32 DBJ BAB35596 "putative DNA-packaging protein [Escherichia coli O157:H7 str. Sakai]" 100.00 132 98.36 98.36 1.77e-32 DBJ BAI29411 "putative DNA packaging protein [Escherichia coli O103:H2 str. 12009]" 100.00 132 100.00 100.00 3.65e-33 EMBL CAQ31255 "enterobacteria phage lambda, DNA packaging protein [Escherichia coli BL21(DE3)]" 100.00 132 100.00 100.00 3.57e-33 EMBL CBG34515 "phage DNA packaging protein [Escherichia coli 042]" 100.00 145 98.36 98.36 3.15e-32 EMBL CCP95075 "Phage DNA-packaging protein [Escherichia coli O10:K5(L):H4 str. ATCC 23506]" 100.00 132 98.36 98.36 2.64e-32 EMBL CDK54019 "Phage DNA-packaging protein [Escherichia coli IS5]" 100.00 132 100.00 100.00 3.57e-33 EMBL CDK83941 "Phage capsid and scaffold [Escherichia coli IS25]" 100.00 132 100.00 100.00 3.65e-33 GB AAA96541 "Fi (DNA packaging;117) [Enterobacteria phage lambda]" 100.00 132 100.00 100.00 3.57e-33 GB AAG55986 "putative DNA packaging protein of prophage CP-933X [Escherichia coli O157:H7 str. EDL933]" 100.00 145 98.36 98.36 3.15e-32 GB ACF32390 "DNA packaging protein [Enterobacteria phage DE3]" 100.00 132 100.00 100.00 3.57e-33 GB ACI36443 "DNA packaging protein FI [Escherichia coli O157:H7 str. EC4115]" 100.00 132 98.36 98.36 1.77e-32 GB ACI39211 "DNA packaging protein FI [Escherichia coli O157:H7 str. EC4115]" 100.00 132 98.36 98.36 1.77e-32 REF NP_040588 "DNA packaging protein [Enterobacteria phage lambda]" 100.00 132 100.00 100.00 3.57e-33 REF NP_309663 "DNA packaging protein [Escherichia coli O157:H7 str. Sakai]" 100.00 132 98.36 98.36 1.77e-32 REF NP_310200 "DNA-packaging protein [Escherichia coli O157:H7 str. Sakai]" 100.00 132 98.36 98.36 1.77e-32 REF WP_000158905 "DNA-packaging protein FI [Escherichia coli]" 100.00 132 100.00 100.00 3.65e-33 REF WP_000158906 "DNA-packaging protein FI [Escherichia coli]" 100.00 132 98.36 98.36 1.77e-32 SP P03709 "RecName: Full=DNA-packaging protein FI [Enterobacteria phage lambda]" 100.00 132 100.00 100.00 3.57e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gpFI 'Enterobacteria phage lambda' 10710 Viruses . Bacteriophage lambda 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 $gpFI 'recombinant technology' . Escherichia coli . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gpFI 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gpFI 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 250 mM 'natural abundance' D2O 100 % 'natural abundance' 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_software_2 _Saveframe_category software _Name software_2 _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA_2.0 _Saveframe_category software _Name CYANA_2.0 _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'Quebec/Eastern Canada High Field NMR Facility' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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' 250 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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 H(CCO)NH' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'gpFI C-terminal domain' _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 72 1 PRO HA H 4.417 0.003 1 2 72 1 PRO HB2 H 2.297 0.012 2 3 72 1 PRO HB3 H 1.88 0 2 4 72 1 PRO HG2 H 2.036 0.014 2 5 72 1 PRO HG3 H 2.036 0.014 2 6 72 1 PRO HD2 H 3.649 0 2 7 72 1 PRO HD3 H 3.856 0 2 8 72 1 PRO CA C 63.196 0 1 9 72 1 PRO CB C 32.047 0 1 10 72 1 PRO CG C 27.6 0 1 11 72 1 PRO CD C 50.999 0 1 12 73 2 ASP H H 8.508 0.002 1 13 73 2 ASP HA H 4.62 0.004 1 14 73 2 ASP HB2 H 2.69 0.015 2 15 73 2 ASP HB3 H 2.729 0.003 2 16 73 2 ASP CA C 54.246 0 1 17 73 2 ASP CB C 41.077 0 1 18 73 2 ASP N N 119.729 0 1 19 74 3 THR H H 8.047 0.002 1 20 74 3 THR HA H 4.328 0.003 1 21 74 3 THR HB H 4.177 0.003 1 22 74 3 THR HG2 H 1.198 0.003 1 23 74 3 THR CA C 62.046 0 1 24 74 3 THR CB C 69.779 0 1 25 74 3 THR CG2 C 21.627 0 1 26 74 3 THR N N 114.613 0.01 1 27 75 4 VAL H H 8.225 0.004 1 28 75 4 VAL HA H 4.123 0.003 1 29 75 4 VAL HB H 2.057 0.003 1 30 75 4 VAL HG1 H 0.944 0.006 2 31 75 4 VAL HG2 H 0.901 0.003 2 32 75 4 VAL CA C 62.272 0 1 33 75 4 VAL CB C 32.873 0 1 34 75 4 VAL CG1 C 20.828 0 2 35 75 4 VAL CG2 C 21.281 0 2 36 75 4 VAL N N 123.803 0 1 37 76 5 ILE H H 8.349 0.003 1 38 76 5 ILE HA H 4.172 0.002 1 39 76 5 ILE HB H 1.841 0.004 1 40 76 5 ILE HG12 H 1.489 0.003 2 41 76 5 ILE HG13 H 1.18 0.004 2 42 76 5 ILE HG2 H 0.875 0 1 43 76 5 ILE HD1 H 0.841 0 1 44 76 5 ILE CA C 60.469 0 1 45 76 5 ILE CB C 38.57 0 1 46 76 5 ILE CG1 C 27.183 0 1 47 76 5 ILE CG2 C 17.377 0 1 48 76 5 ILE CD1 C 12.701 0 1 49 76 5 ILE N N 126.05 0 1 50 77 6 LEU H H 8.408 0 1 51 77 6 LEU HA H 4.374 0.003 1 52 77 6 LEU HB2 H 1.564 0 2 53 77 6 LEU HB3 H 1.612 0 2 54 77 6 LEU HD1 H 0.852 0 2 55 77 6 LEU CA C 55.042 0 1 56 77 6 LEU CB C 42.7 0 1 57 77 6 LEU CD1 C 23.473 0 2 58 77 6 LEU N N 127.505 0.003 1 59 78 7 ASP H H 8.468 0.001 1 60 78 7 ASP HA H 4.809 0.027 1 61 78 7 ASP HB2 H 2.841 0.003 2 62 78 7 ASP HB3 H 2.657 0.004 2 63 78 7 ASP CA C 53.746 0 1 64 78 7 ASP CB C 41.327 0 1 65 78 7 ASP N N 122.422 0 1 66 79 8 THR H H 8.447 0 1 67 79 8 THR HA H 4.237 0.017 1 68 79 8 THR HB H 4.396 0.004 1 69 79 8 THR HG2 H 1.185 0 1 70 79 8 THR CA C 62.272 0 1 71 79 8 THR CB C 68.766 0 1 72 79 8 THR N N 115.682 0 1 73 80 9 SER H H 8.521 0.002 1 74 80 9 SER HA H 4.349 0.004 1 75 80 9 SER HB2 H 3.974 0.004 2 76 80 9 SER HB3 H 3.974 0.004 2 77 80 9 SER CA C 60.346 0 1 78 80 9 SER CB C 63.372 0 1 79 80 9 SER N N 118.485 0 1 80 81 10 GLU H H 8.192 0.002 1 81 81 10 GLU HA H 4.399 0 1 82 81 10 GLU HB2 H 1.94 0 2 83 81 10 GLU HB3 H 2.203 0 2 84 81 10 GLU HG2 H 2.233 0 2 85 81 10 GLU HG3 H 2.304 0 2 86 81 10 GLU CA C 55.946 0 1 87 81 10 GLU CB C 30.073 0 1 88 81 10 GLU CG C 36.5 0 1 89 81 10 GLU N N 121.082 0 1 90 82 11 LEU H H 7.804 0.005 1 91 82 11 LEU HA H 4.486 0 1 92 82 11 LEU HB2 H 1.768 0 2 93 82 11 LEU HB3 H 1.187 0 2 94 82 11 LEU HG H 0.803 0 1 95 82 11 LEU HD1 H 0.663 0 2 96 82 11 LEU CA C 54.319 0 1 97 82 11 LEU CB C 43.302 0.003 1 98 82 11 LEU CG C 27.02 0 1 99 82 11 LEU CD1 C 22.227 0 2 100 82 11 LEU N N 120.855 0 1 101 83 12 VAL H H 9.27 0.002 1 102 83 12 VAL HA H 4.429 0 1 103 83 12 VAL HB H 1.912 0 1 104 83 12 VAL HG1 H 0.856 0 2 105 83 12 VAL HG2 H 0.764 0 2 106 83 12 VAL CA C 60.069 0 1 107 83 12 VAL CB C 34.83 0 1 108 83 12 VAL CG1 C 21.734 0 2 109 83 12 VAL CG2 C 20.602 0 2 110 83 12 VAL N N 119.7 0 1 111 84 13 THR H H 8.38 0.002 1 112 84 13 THR HA H 4.838 0.002 1 113 84 13 THR HB H 3.9 0.001 1 114 84 13 THR HG2 H 1.021 0.001 1 115 84 13 THR CA C 62.246 0 1 116 84 13 THR CB C 68.463 0 1 117 84 13 THR CG2 C 22.653 0 1 118 84 13 THR N N 118.866 0 1 119 85 14 VAL H H 8.678 0.008 1 120 85 14 VAL HA H 4.786 0.002 1 121 85 14 VAL HB H 1.555 0 1 122 85 14 VAL HG1 H 0.555 0.005 2 123 85 14 VAL HG2 H -0.367 0.005 2 124 85 14 VAL CA C 57.719 0 1 125 85 14 VAL CB C 35 0 1 126 85 14 VAL CG1 C 22.853 0 2 127 85 14 VAL CG2 C 18.339 0.009 2 128 85 14 VAL N N 120.684 0 1 129 86 15 VAL H H 8.926 0.005 1 130 86 15 VAL HA H 4.583 0.003 1 131 86 15 VAL HB H 1.611 0 1 132 86 15 VAL HG1 H 0.742 0 2 133 86 15 VAL HG2 H 0.757 0 2 134 86 15 VAL CA C 60.546 0 1 135 86 15 VAL CB C 34.7 0 1 136 86 15 VAL CG1 C 20.602 0 2 137 86 15 VAL CG2 C 21.055 0 2 138 86 15 VAL N N 116.897 0 1 139 87 16 ALA H H 8.508 0.005 1 140 87 16 ALA HA H 4.357 0.002 1 141 87 16 ALA HB H 1.72 0.002 1 142 87 16 ALA CA C 53.527 0.038 1 143 87 16 ALA CB C 19.248 0 1 144 87 16 ALA N N 127.774 0.024 1 145 88 17 LEU H H 9.104 0.001 1 146 88 17 LEU HA H 4.565 0 1 147 88 17 LEU HB2 H 1.612 0 2 148 88 17 LEU HB3 H 1.564 0 2 149 88 17 LEU HG H 1.379 0 1 150 88 17 LEU HD1 H 0.666 0.004 2 151 88 17 LEU HD2 H 0.829 0 2 152 88 17 LEU CA C 55.019 0 1 153 88 17 LEU CB C 42.7 0 1 154 88 17 LEU CG C 27.312 0 1 155 88 17 LEU CD1 C 25.273 0 2 156 88 17 LEU CD2 C 22.328 0 2 157 88 17 LEU N N 122.162 0 1 158 89 18 VAL H H 7.444 0.002 1 159 89 18 VAL HA H 4.532 0 1 160 89 18 VAL HB H 2.324 0 1 161 89 18 VAL HG1 H 0.964 0 2 162 89 18 VAL HG2 H 0.882 0 2 163 89 18 VAL CA C 58.446 0 1 164 89 18 VAL CB C 36.3 0 1 165 89 18 VAL CG1 C 21.7 0 2 166 89 18 VAL CG2 C 18.928 0 2 167 89 18 VAL N N 112.263 0 1 168 90 19 LYS H H 8.198 0 1 169 90 19 LYS HA H 4.582 0.002 1 170 90 19 LYS HB2 H 1.788 0 2 171 90 19 LYS HB3 H 1.869 0 2 172 90 19 LYS HG2 H 1.368 0 2 173 90 19 LYS HG3 H 1.554 0 2 174 90 19 LYS HD2 H 1.792 0 2 175 90 19 LYS HD3 H 1.792 0 2 176 90 19 LYS HE2 H 2.967 0 2 177 90 19 LYS HE3 H 2.967 0 2 178 90 19 LYS CA C 56.946 0 1 179 90 19 LYS CB C 32.573 0 1 180 90 19 LYS CG C 25.5 0 1 181 90 19 LYS CD C 29.647 0 1 182 90 19 LYS CE C 41.747 0 1 183 90 19 LYS N N 118.799 0 1 184 91 20 LEU H H 8.351 0.002 1 185 91 20 LEU HA H 4.75 0 1 186 91 20 LEU HB2 H 1.274 0 2 187 91 20 LEU HB3 H 1.32 0 2 188 91 20 LEU HG H 0.835 0 1 189 91 20 LEU HD1 H 0.747 0 2 190 91 20 LEU HD2 H 0.747 0 2 191 91 20 LEU CA C 54.132 0 1 192 91 20 LEU CB C 46.4 0 1 193 91 20 LEU CG C 26.32 0 1 194 91 20 LEU CD1 C 25.856 0.022 2 195 91 20 LEU N N 124.814 0 1 196 92 21 HIS H H 8.555 0.004 1 197 92 21 HIS HA H 5.112 0.003 1 198 92 21 HIS HB2 H 3.041 0.016 2 199 92 21 HIS HB3 H 3.194 0.009 2 200 92 21 HIS HD2 H 7.005 0 1 201 92 21 HIS CA C 55.553 0 1 202 92 21 HIS CB C 30.227 0 1 203 92 21 HIS N N 121.971 0 1 204 93 22 THR H H 8.182 0.006 1 205 93 22 THR HA H 4.492 0.003 1 206 93 22 THR HB H 3.735 0 1 207 93 22 THR HG2 H 0.41 0.006 1 208 93 22 THR CA C 59.546 0 1 209 93 22 THR CB C 69.472 0 1 210 93 22 THR CG2 C 18.478 0.045 1 211 93 22 THR N N 119.332 0 1 212 94 23 ASP H H 8.133 0.001 1 213 94 23 ASP HA H 4.979 0.001 1 214 94 23 ASP HB2 H 2.611 0.003 2 215 94 23 ASP HB3 H 2.766 0.003 2 216 94 23 ASP CA C 53.673 0.002 1 217 94 23 ASP CB C 41.027 0 1 218 94 23 ASP N N 121.861 0 1 219 95 24 ALA H H 7.992 0.002 1 220 95 24 ALA HA H 5.153 0.006 1 221 95 24 ALA HB H 1.508 0 1 222 95 24 ALA CA C 50.916 0 1 223 95 24 ALA CB C 24.09 0 1 224 95 24 ALA N N 125.785 0 1 225 96 25 LEU H H 8.661 0.004 1 226 96 25 LEU HA H 5.311 0.003 1 227 96 25 LEU HB2 H 1.632 0 2 228 96 25 LEU HB3 H 1.835 0 2 229 96 25 LEU HG H 1.736 0 1 230 96 25 LEU HD1 H 0.824 0 2 231 96 25 LEU HD2 H 0.796 0 2 232 96 25 LEU CA C 53.416 0 1 233 96 25 LEU CB C 46 0 1 234 96 25 LEU CG C 27.573 0 1 235 96 25 LEU CD1 C 25.827 0 2 236 96 25 LEU CD2 C 23.788 0 2 237 96 25 LEU N N 120.726 0.018 1 238 97 26 HIS H H 8.725 0.001 1 239 97 26 HIS HA H 4.269 0.003 1 240 97 26 HIS HB2 H 3.106 0.002 2 241 97 26 HIS HB3 H 3.918 0.008 2 242 97 26 HIS HD2 H 7.221 0.011 1 243 97 26 HIS HE1 H 7.857 0.012 1 244 97 26 HIS CA C 58.316 0 1 245 97 26 HIS CB C 30.973 0 1 246 97 26 HIS N N 121.175 0.011 1 247 98 27 ALA H H 8.26 0.002 1 248 98 27 ALA HA H 3.759 0.001 1 249 98 27 ALA HB H 1.323 0.001 1 250 98 27 ALA CA C 56.672 0 1 251 98 27 ALA CB C 19.377 0 1 252 98 27 ALA N N 126.618 0.004 1 253 99 28 THR H H 10.304 0.01 1 254 99 28 THR HA H 4.584 0.004 1 255 99 28 THR HB H 4.38 0 1 256 99 28 THR HG2 H 1.183 0.004 1 257 99 28 THR CA C 61.872 0 1 258 99 28 THR CB C 70.442 0 1 259 99 28 THR CG2 C 22.053 0 1 260 99 28 THR N N 107.369 0 1 261 100 29 ARG H H 9.037 0.004 1 262 100 29 ARG HA H 4.567 0.004 1 263 100 29 ARG HB2 H 1.59 0.004 2 264 100 29 ARG HB3 H 1.219 0.003 2 265 100 29 ARG HG2 H 1.331 0.003 2 266 100 29 ARG HG3 H 1.331 0.003 2 267 100 29 ARG HD2 H 2.799 0 2 268 100 29 ARG HD3 H 2.898 0 2 269 100 29 ARG CA C 55.246 0 1 270 100 29 ARG CB C 32.673 0 1 271 100 29 ARG CG C 27.7 0 1 272 100 29 ARG CD C 43 0 1 273 100 29 ARG N N 124.395 0.007 1 274 101 30 ASP H H 8.898 0.005 1 275 101 30 ASP HA H 4.733 0.003 1 276 101 30 ASP HB2 H 2.732 0.001 2 277 101 30 ASP HB3 H 2.617 0.002 2 278 101 30 ASP CA C 52.916 0 1 279 101 30 ASP CB C 38.097 0 1 280 101 30 ASP N N 124.596 0 1 281 102 31 GLU H H 7.876 0.002 1 282 102 31 GLU HA H 4.918 0.005 1 283 102 31 GLU HB2 H 1.807 0 2 284 102 31 GLU HB3 H 1.963 0 2 285 102 31 GLU HG2 H 2.14 0 2 286 102 31 GLU HG3 H 2.202 0 2 287 102 31 GLU CA C 52.546 0 1 288 102 31 GLU CB C 33.062 0 1 289 102 31 GLU CG C 35.781 0 1 290 102 31 GLU N N 121.916 0 1 291 103 32 PRO HA H 5.099 0.004 1 292 103 32 PRO HB2 H 1.988 0 2 293 103 32 PRO HB3 H 2.47 0 2 294 103 32 PRO HG2 H 2.141 0 2 295 103 32 PRO HG3 H 2.022 0 2 296 103 32 PRO HD2 H 3.756 0 2 297 103 32 PRO HD3 H 3.857 0 2 298 103 32 PRO CA C 62.689 0 1 299 103 32 PRO CB C 33.14 0 1 300 103 32 PRO CG C 27.373 0 1 301 103 32 PRO CD C 50.96 0 1 302 104 33 VAL H H 8.362 0.003 1 303 104 33 VAL HA H 4.403 0.001 1 304 104 33 VAL HB H 1.753 0.002 1 305 104 33 VAL HG1 H 0.804 0.001 2 306 104 33 VAL HG2 H 0.819 0.001 2 307 104 33 VAL CA C 61.216 0 1 308 104 33 VAL CB C 35.543 0 1 309 104 33 VAL CG1 C 20.828 0 2 310 104 33 VAL CG2 C 21.453 0 2 311 104 33 VAL N N 118.661 0 1 312 105 34 ALA H H 8.726 0.002 1 313 105 34 ALA HA H 5.17 0.006 1 314 105 34 ALA HB H 1.47 0.002 1 315 105 34 ALA CA C 51.622 0 1 316 105 34 ALA CB C 21.017 0.025 1 317 105 34 ALA N N 126.902 0.017 1 318 106 35 PHE H H 7.597 0.001 1 319 106 35 PHE HA H 5.236 0.003 1 320 106 35 PHE HB2 H 2.938 0 2 321 106 35 PHE HB3 H 2.776 0 2 322 106 35 PHE HD1 H 6.743 0 3 323 106 35 PHE HD2 H 6.743 0 3 324 106 35 PHE CA C 56.646 0 1 325 106 35 PHE CB C 41.3 0 1 326 106 35 PHE N N 119.156 0.004 1 327 107 36 VAL H H 8.267 0 1 328 107 36 VAL HA H 4.219 0 1 329 107 36 VAL HB H 1.542 0 1 330 107 36 VAL HG1 H 0.439 0.003 2 331 107 36 VAL HG2 H 0.154 0.007 2 332 107 36 VAL CA C 59.546 0 1 333 107 36 VAL CB C 35.2 0 1 334 107 36 VAL CG1 C 22.453 0 2 335 107 36 VAL CG2 C 19.377 0 2 336 107 36 VAL N N 120.344 0 1 337 108 37 LEU H H 7.737 0 1 338 108 37 LEU HA H 4.429 0.002 1 339 108 37 LEU HB2 H 1.491 0 2 340 108 37 LEU HB3 H 1.491 0 2 341 108 37 LEU HG H 1.707 0 1 342 108 37 LEU HD1 H 0.974 0 2 343 108 37 LEU HD2 H 0.979 0 2 344 108 37 LEU CA C 51.866 0 1 345 108 37 LEU CB C 41.1 0 1 346 108 37 LEU CG C 27.163 0 1 347 108 37 LEU CD1 C 22.99 0 2 348 108 37 LEU CD2 C 25.227 0 2 349 108 37 LEU N N 121.82 0 1 350 109 38 PRO HA H 3.711 0 1 351 109 38 PRO HB2 H 1.81 0 2 352 109 38 PRO HB3 H 1.859 0 2 353 109 38 PRO HG2 H 1.578 0 2 354 109 38 PRO HG3 H 2.195 0 2 355 109 38 PRO HD2 H 3.641 0 2 356 109 38 PRO HD3 H 3.33 0 2 357 109 38 PRO CA C 63.672 0 1 358 109 38 PRO CB C 31.073 0 1 359 109 38 PRO CG C 27.973 0 1 360 109 38 PRO CD C 50.146 0 1 361 110 39 GLY H H 9.026 0 1 362 110 39 GLY HA2 H 3.49 0 2 363 110 39 GLY HA3 H 4.425 0 2 364 110 39 GLY CA C 44.843 0 1 365 110 39 GLY N N 112.032 0 1 366 111 40 THR H H 8.039 0.002 1 367 111 40 THR HA H 4.33 0.002 1 368 111 40 THR HB H 4.313 0.001 1 369 111 40 THR HG2 H 1.438 0.001 1 370 111 40 THR CA C 63.346 0 1 371 111 40 THR CB C 69.512 0.018 1 372 111 40 THR CG2 C 21.504 0.056 1 373 111 40 THR N N 119.141 0 1 374 112 41 ALA H H 8.9 0.001 1 375 112 41 ALA HA H 5.707 0.01 1 376 112 41 ALA HB H 1.243 0.001 1 377 112 41 ALA CA C 50.312 0 1 378 112 41 ALA CB C 19.922 0 1 379 112 41 ALA N N 131.125 0.008 1 380 113 42 PHE H H 9.22 0.001 1 381 113 42 PHE HA H 4.658 0.001 1 382 113 42 PHE HB2 H 2.944 0 2 383 113 42 PHE HB3 H 3.165 0 2 384 113 42 PHE HD1 H 6.982 0.007 3 385 113 42 PHE HD2 H 6.982 0.007 3 386 113 42 PHE HE1 H 6.855 0.008 3 387 113 42 PHE HE2 H 6.855 0.008 3 388 113 42 PHE CA C 56.672 0 1 389 113 42 PHE CB C 38.393 0 1 390 113 42 PHE N N 116.476 0.02 1 391 114 43 ARG H H 9.145 0.001 1 392 114 43 ARG HA H 5.64 0.005 1 393 114 43 ARG HB2 H 1.818 0.001 2 394 114 43 ARG HB3 H 1.402 0.001 2 395 114 43 ARG HG2 H 1.38 0 2 396 114 43 ARG HG3 H 1.824 0 2 397 114 43 ARG HD2 H 2.922 0.003 2 398 114 43 ARG HD3 H 3.19 0.001 2 399 114 43 ARG HE H 7.188 0.001 1 400 114 43 ARG CA C 55.07 0 1 401 114 43 ARG CB C 34.9 0 1 402 114 43 ARG CG C 28.073 0 1 403 114 43 ARG CD C 43.8 0 1 404 114 43 ARG N N 117.116 0 1 405 114 43 ARG NE N 111.505 0 1 406 115 44 VAL H H 8.441 0.002 1 407 115 44 VAL HA H 4.853 0 1 408 115 44 VAL HB H 2.356 0 1 409 115 44 VAL HG1 H 1.144 0.001 2 410 115 44 VAL HG2 H 0.748 0.001 2 411 115 44 VAL CA C 58.772 0 1 412 115 44 VAL CB C 37.5 0 1 413 115 44 VAL CG1 C 23.753 0 2 414 115 44 VAL CG2 C 18.237 0.029 2 415 115 44 VAL N N 113.755 0 1 416 116 45 SER H H 8.723 0.004 1 417 116 45 SER HA H 4.53 0 1 418 116 45 SER HB2 H 4.318 0 2 419 116 45 SER HB3 H 4.046 0 2 420 116 45 SER CA C 58.168 0.148 1 421 116 45 SER CB C 64.399 0 1 422 116 45 SER N N 115.947 0 1 423 117 46 ALA H H 9.143 0.002 1 424 117 46 ALA HA H 3.98 0.001 1 425 117 46 ALA HB H 1.482 0.011 1 426 117 46 ALA CA C 55.772 0 1 427 117 46 ALA CB C 18.11 0 1 428 117 46 ALA N N 123.625 0 1 429 118 47 GLY H H 8.937 0.003 1 430 118 47 GLY HA2 H 3.929 0 2 431 118 47 GLY HA3 H 3.874 0 2 432 118 47 GLY CA C 46.9 0 1 433 118 47 GLY N N 106.332 0.02 1 434 119 48 VAL H H 7.376 0.003 1 435 119 48 VAL HA H 3.843 0 1 436 119 48 VAL HB H 2.183 0 1 437 119 48 VAL HG1 H 1.063 0 2 438 119 48 VAL HG2 H 1.093 0 2 439 119 48 VAL CA C 65.816 0 1 440 119 48 VAL CB C 31.967 0 1 441 119 48 VAL CG1 C 23.007 0.005 2 442 119 48 VAL CG2 C 21.055 0 2 443 119 48 VAL N N 124.965 0 1 444 120 49 ALA H H 8.805 0.001 1 445 120 49 ALA HA H 3.672 0.003 1 446 120 49 ALA HB H 1.236 0.005 1 447 120 49 ALA CA C 55.472 0 1 448 120 49 ALA CB C 18.454 0 1 449 120 49 ALA N N 122.605 0.017 1 450 121 50 ALA H H 7.976 0.002 1 451 121 50 ALA HA H 4.088 0 1 452 121 50 ALA HB H 1.537 0 1 453 121 50 ALA CA C 54.946 0 1 454 121 50 ALA CB C 17.678 0 1 455 121 50 ALA N N 119.852 0 1 456 122 51 GLU H H 7.369 0.004 1 457 122 51 GLU HA H 4.146 0.001 1 458 122 51 GLU HB2 H 2.245 0 2 459 122 51 GLU HB3 H 2.153 0 2 460 122 51 GLU HG2 H 2.396 0 2 461 122 51 GLU HG3 H 2.396 0 2 462 122 51 GLU CA C 59.272 0 1 463 122 51 GLU CB C 29.7 0 1 464 122 51 GLU CG C 36.2 0 1 465 122 51 GLU N N 118.977 0 1 466 123 52 MET H H 8.794 0.003 1 467 123 52 MET HA H 3.941 0 1 468 123 52 MET HB2 H 2.047 0 2 469 123 52 MET HB3 H 1.892 0 2 470 123 52 MET HG2 H 3.043 0 2 471 123 52 MET HG3 H 2.351 0 2 472 123 52 MET HE H 2.102 0.003 1 473 123 52 MET CA C 60.416 0 1 474 123 52 MET CB C 33.973 0 1 475 123 52 MET CG C 33.973 0 1 476 123 52 MET CE C 18.938 0.003 1 477 123 52 MET N N 116.735 0 1 478 124 53 THR H H 8.622 0.002 1 479 124 53 THR HA H 4.605 0.001 1 480 124 53 THR HB H 4.294 0 1 481 124 53 THR HG2 H 1.219 0 1 482 124 53 THR CA C 64.742 0 1 483 124 53 THR CB C 68.392 0 1 484 124 53 THR CG2 C 21.114 0.013 1 485 124 53 THR N N 112.866 0 1 486 125 54 GLU H H 8.054 0.002 1 487 125 54 GLU HA H 4.143 0.004 1 488 125 54 GLU HB2 H 2.4 0 2 489 125 54 GLU HB3 H 2.4 0 2 490 125 54 GLU CA C 59.639 0 1 491 125 54 GLU N N 125.722 0 1 492 126 55 ARG H H 7.703 0.001 1 493 126 55 ARG HA H 4.373 0.003 1 494 126 55 ARG HB2 H 1.723 0.003 2 495 126 55 ARG HB3 H 2.168 0.004 2 496 126 55 ARG HG2 H 2.011 0.003 2 497 126 55 ARG HG3 H 1.799 0.004 2 498 126 55 ARG HD2 H 3.189 0 2 499 126 55 ARG HD3 H 3.189 0 2 500 126 55 ARG CA C 56.472 0 1 501 126 55 ARG CB C 31.8 0 1 502 126 55 ARG CG C 27.773 0 1 503 126 55 ARG CD C 43.9 0 1 504 126 55 ARG N N 114.393 0.01 1 505 127 56 GLY H H 7.759 0.002 1 506 127 56 GLY HA2 H 3.893 0.003 2 507 127 56 GLY HA3 H 4.091 0.005 2 508 127 56 GLY CA C 46.2 0 1 509 127 56 GLY N N 107.07 0 1 510 128 57 LEU H H 8.293 0.002 1 511 128 57 LEU HA H 4.371 0.003 1 512 128 57 LEU HB2 H 1.703 0 2 513 128 57 LEU HB3 H 1.601 0.001 2 514 128 57 LEU HG H 1.584 0.001 1 515 128 57 LEU HD1 H 0.954 0.001 2 516 128 57 LEU HD2 H 0.818 0.01 2 517 128 57 LEU CA C 55.572 0 1 518 128 57 LEU CB C 42.427 0 1 519 128 57 LEU CG C 27.253 0 1 520 128 57 LEU CD1 C 25.548 0 2 521 128 57 LEU CD2 C 22.227 0 2 522 128 57 LEU N N 116.338 0 1 523 129 58 ALA H H 7.351 0.004 1 524 129 58 ALA HA H 5.13 0.004 1 525 129 58 ALA HB H 1.077 0.002 1 526 129 58 ALA CA C 50.142 0 1 527 129 58 ALA CB C 23.308 0.022 1 528 129 58 ALA N N 116.379 0 1 529 130 59 ARG H H 8.771 0.004 1 530 130 59 ARG HA H 4.922 0.005 1 531 130 59 ARG HB2 H 1.841 0 2 532 130 59 ARG HB3 H 1.757 0 2 533 130 59 ARG HG2 H 1.479 0 2 534 130 59 ARG HG3 H 1.479 0 2 535 130 59 ARG HD2 H 3.169 0 2 536 130 59 ARG HD3 H 3.169 0 2 537 130 59 ARG CA C 53.189 0 1 538 130 59 ARG CB C 33.453 0 1 539 130 59 ARG CG C 26.5 0 1 540 130 59 ARG CD C 43.347 0 1 541 130 59 ARG N N 115.969 0 1 542 131 60 MET H H 8.91 0.003 1 543 131 60 MET HA H 4.415 0.009 1 544 131 60 MET HB2 H 1.975 0 2 545 131 60 MET HB3 H 2.154 0 2 546 131 60 MET HG2 H 2.596 0 2 547 131 60 MET HG3 H 2.737 0 2 548 131 60 MET HE H 2.042 0.005 1 549 131 60 MET CA C 55.677 0.037 1 550 131 60 MET CB C 31.527 0 1 551 131 60 MET CG C 32.306 0 1 552 131 60 MET CE C 16.51 0 1 553 131 60 MET N N 120.973 0 1 554 132 61 GLN H H 7.93 0.002 1 555 132 61 GLN HA H 3.87 0 1 556 132 61 GLN HB2 H 1.535 0 2 557 132 61 GLN HB3 H 1.826 0 2 558 132 61 GLN HG2 H 2.142 0 2 559 132 61 GLN HG3 H 2.229 0 2 560 132 61 GLN HE21 H 7.51 0.001 2 561 132 61 GLN HE22 H 6.832 0.001 2 562 132 61 GLN CA C 58.946 0 1 563 132 61 GLN CB C 30.4 0 1 564 132 61 GLN CG C 35.158 0 1 565 132 61 GLN N N 128.114 0 1 566 132 61 GLN NE2 N 111.295 0 1 stop_ save_