data_17825 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the J Domain of HSJ1a ; _BMRB_accession_number 17825 _BMRB_flat_file_name bmr17825.str _Entry_type original _Submission_date 2011-08-02 _Accession_date 2011-08-02 _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 Zhou Chenjie . . 2 Gao Xuechao . . 3 Cao Chunyang . . 4 Hu Hongyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 317 "13C chemical shifts" 185 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2012-01-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-terminal helices of heat shock protein 70 are essential for J-domain binding and ATPase activation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22219199 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gao Xue-Chao . . 2 Zhou Chen-Jie . . 3 Zhou Zi-Ren . . 4 Wu Meng . . 5 Cao Chun-Yang . . 6 Hu Hong-Yu . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6044 _Page_last 6052 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HSJ1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HSJ1a $HSJ1a 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_HSJ1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8556.679 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MASYYEILDVPRSASADDIK KAYRRKALQWHPDKNPDNKE FAEKKFKEVAEAYEVLSDKH KREIYDRYGREPLTGTGTGP SRAEAGSGGPGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 TYR 5 TYR 6 GLU 7 ILE 8 LEU 9 ASP 10 VAL 11 PRO 12 ARG 13 SER 14 ALA 15 SER 16 ALA 17 ASP 18 ASP 19 ILE 20 LYS 21 LYS 22 ALA 23 TYR 24 ARG 25 ARG 26 LYS 27 ALA 28 LEU 29 GLN 30 TRP 31 HIS 32 PRO 33 ASP 34 LYS 35 ASN 36 PRO 37 ASP 38 ASN 39 LYS 40 GLU 41 PHE 42 ALA 43 GLU 44 LYS 45 LYS 46 PHE 47 LYS 48 GLU 49 VAL 50 ALA 51 GLU 52 ALA 53 TYR 54 GLU 55 VAL 56 LEU 57 SER 58 ASP 59 LYS 60 HIS 61 LYS 62 ARG 63 GLU 64 ILE 65 TYR 66 ASP 67 ARG 68 TYR 69 GLY 70 ARG 71 GLU 72 PRO 73 LEU 74 THR 75 GLY 76 THR 77 GLY 78 THR 79 GLY 80 PRO 81 SER 82 ARG 83 ALA 84 GLU 85 ALA 86 GLY 87 SER 88 GLY 89 GLY 90 PRO 91 GLY 92 LEU 93 GLU 94 HIS 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2LGW "Solution Structure Of The J Domain Of Hsj1a" 100.00 99 98.99 98.99 1.01e-63 DBJ BAE87866 "unnamed protein product [Macaca fascicularis]" 92.93 184 97.83 97.83 1.96e-56 DBJ BAE88406 "unnamed protein product [Macaca fascicularis]" 92.93 277 97.83 97.83 1.41e-56 DBJ BAF82315 "unnamed protein product [Homo sapiens]" 92.93 324 97.83 97.83 7.07e-56 DBJ BAF85450 "unnamed protein product [Homo sapiens]" 92.93 277 97.83 97.83 1.32e-56 DBJ BAG35597 "unnamed protein product [Homo sapiens]" 92.93 324 97.83 97.83 5.96e-56 EMBL CAA44968 "HSJ1b protein [Homo sapiens]" 92.93 324 97.83 97.83 5.96e-56 EMBL CAA44969 "HSJ1a protien [Homo sapiens]" 92.93 277 97.83 97.83 1.32e-56 GB AAA09034 "HSJ1a [Homo sapiens]" 92.93 277 97.83 97.83 1.47e-56 GB AAA09035 "HSJ1b [Homo sapiens]" 92.93 351 97.83 97.83 2.69e-55 GB AAH11609 "DNAJB2 protein [Homo sapiens]" 92.93 324 97.83 97.83 5.96e-56 GB AAH47056 "DnaJ (Hsp40) homolog, subfamily B, member 2 [Homo sapiens]" 92.93 277 97.83 97.83 1.32e-56 GB AAP35751 "DnaJ (Hsp40) homolog, subfamily B, member 2 [Homo sapiens]" 92.93 324 97.83 97.83 5.96e-56 REF NP_001034639 "dnaJ homolog subfamily B member 2 isoform a [Homo sapiens]" 92.93 277 97.83 97.83 1.32e-56 REF NP_001162567 "dnaJ homolog subfamily B member 2 [Papio anubis]" 92.93 277 97.83 97.83 1.32e-56 REF NP_001253510 "dnaJ homolog subfamily B member 2 [Macaca mulatta]" 92.93 277 97.83 97.83 1.32e-56 REF NP_001267342 "dnaJ homolog subfamily B member 2 [Pan troglodytes]" 92.93 277 97.83 97.83 1.52e-56 REF NP_001271020 "uncharacterized protein LOC101925254 [Macaca fascicularis]" 92.93 277 97.83 97.83 1.41e-56 SP P25686 "RecName: Full=DnaJ homolog subfamily B member 2; AltName: Full=DnaJ protein homolog 1; AltName: Full=Heat shock 40 kDa protein " 92.93 324 97.83 97.83 5.96e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HSJ1a Human 9606 Eukaryota Metazoa Homo sapiens 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 $HSJ1a 'recombinant technology' . Escherichia coli . pET-22b 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 $HSJ1a 1 mM '[U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSJ1a 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . 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 . . . 1.0 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 '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNHA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HSJ1a _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 2 2 ALA HB H 1.389 0.007 1 2 3 3 SER H H 8.840 0.006 1 3 3 3 SER HA H 4.428 0.000 1 4 3 3 SER HB2 H 4.115 0.000 2 5 3 3 SER CA C 56.636 0.000 1 6 3 3 SER CB C 64.556 0.000 1 7 3 3 SER N N 115.996 0.043 1 8 4 4 TYR H H 8.255 0.005 1 9 4 4 TYR HA H 4.470 0.015 1 10 4 4 TYR HB2 H 2.732 0.013 2 11 4 4 TYR HB3 H 2.055 0.011 2 12 4 4 TYR CA C 57.964 0.029 1 13 4 4 TYR CB C 37.204 0.148 1 14 4 4 TYR N N 119.562 0.061 1 15 5 5 TYR H H 7.137 0.005 1 16 5 5 TYR HA H 3.942 0.008 1 17 5 5 TYR HB2 H 2.590 0.015 2 18 5 5 TYR CA C 61.713 0.018 1 19 5 5 TYR CB C 36.983 0.132 1 20 5 5 TYR N N 114.704 0.055 1 21 6 6 GLU H H 7.622 0.007 1 22 6 6 GLU HA H 4.260 0.016 1 23 6 6 GLU HB2 H 2.126 0.008 2 24 6 6 GLU HG2 H 2.392 0.008 2 25 6 6 GLU CA C 58.479 0.044 1 26 6 6 GLU CB C 29.656 0.100 1 27 6 6 GLU CG C 37.305 0.000 1 28 6 6 GLU N N 119.884 0.050 1 29 7 7 ILE H H 8.174 0.005 1 30 7 7 ILE HA H 3.740 0.012 1 31 7 7 ILE HB H 1.934 0.012 1 32 7 7 ILE HG12 H 1.647 0.009 2 33 7 7 ILE HG13 H 1.202 0.011 2 34 7 7 ILE HG2 H 0.849 0.012 1 35 7 7 ILE HD1 H 0.805 0.009 1 36 7 7 ILE CA C 63.886 0.003 1 37 7 7 ILE CB C 38.026 0.191 1 38 7 7 ILE CG1 C 29.309 0.128 1 39 7 7 ILE CG2 C 18.595 0.091 1 40 7 7 ILE CD1 C 13.889 0.191 1 41 7 7 ILE N N 120.890 0.028 1 42 8 8 LEU H H 7.039 0.005 1 43 8 8 LEU HA H 4.276 0.008 1 44 8 8 LEU HB2 H 1.743 0.009 2 45 8 8 LEU HG H 1.634 0.000 1 46 8 8 LEU HD1 H 0.967 0.003 2 47 8 8 LEU HD2 H 0.875 0.006 2 48 8 8 LEU CA C 54.662 0.000 1 49 8 8 LEU CB C 41.866 0.000 1 50 8 8 LEU N N 115.091 0.031 1 51 9 9 ASP H H 7.997 0.008 1 52 9 9 ASP HA H 4.308 0.011 1 53 9 9 ASP HB2 H 3.304 0.013 2 54 9 9 ASP HB3 H 2.410 0.013 2 55 9 9 ASP CA C 54.315 0.111 1 56 9 9 ASP CB C 39.506 0.144 1 57 9 9 ASP N N 119.283 0.035 1 58 10 10 VAL H H 8.115 0.005 1 59 10 10 VAL HA H 4.956 0.010 1 60 10 10 VAL HB H 2.166 0.009 1 61 10 10 VAL HG1 H 0.972 0.008 2 62 10 10 VAL HG2 H 0.898 0.014 2 63 10 10 VAL CA C 56.786 0.072 1 64 10 10 VAL CB C 33.666 0.128 1 65 10 10 VAL CG1 C 19.734 0.019 2 66 10 10 VAL CG2 C 23.035 0.088 2 67 10 10 VAL N N 111.344 0.025 1 68 11 11 PRO HA H 3.718 0.001 1 69 11 11 PRO HB2 H 2.719 0.005 2 70 11 11 PRO HB3 H 2.304 0.000 2 71 11 11 PRO HG2 H 0.997 0.007 2 72 12 12 ARG H H 8.291 0.005 1 73 12 12 ARG HA H 4.528 0.001 1 74 12 12 ARG HB2 H 1.870 0.003 2 75 12 12 ARG HG2 H 1.373 0.001 2 76 12 12 ARG HD2 H 2.972 0.000 2 77 12 12 ARG CA C 57.646 0.000 1 78 12 12 ARG CB C 29.246 0.115 1 79 12 12 ARG N N 118.354 0.018 1 80 13 13 SER H H 7.181 0.005 1 81 13 13 SER HA H 4.479 0.000 1 82 13 13 SER HB2 H 3.667 0.008 2 83 13 13 SER CA C 56.468 0.000 1 84 13 13 SER CB C 62.713 0.018 1 85 13 13 SER N N 125.392 0.032 1 86 14 14 ALA H H 7.631 0.006 1 87 14 14 ALA HA H 4.326 0.007 1 88 14 14 ALA HB H 1.669 0.012 1 89 14 14 ALA CA C 52.570 0.161 1 90 14 14 ALA CB C 20.312 0.329 1 91 14 14 ALA N N 124.202 0.032 1 92 15 15 SER H H 9.295 0.006 1 93 15 15 SER HA H 4.675 0.007 1 94 15 15 SER HB2 H 4.176 0.003 2 95 15 15 SER CA C 56.381 0.053 1 96 15 15 SER CB C 65.323 0.121 1 97 15 15 SER N N 118.770 0.030 1 98 16 16 ALA H H 9.025 0.006 1 99 16 16 ALA HA H 4.144 0.010 1 100 16 16 ALA HB H 1.542 0.009 1 101 16 16 ALA CA C 55.293 0.129 1 102 16 16 ALA CB C 18.305 0.276 1 103 16 16 ALA N N 122.893 0.052 1 104 17 17 ASP H H 8.403 0.005 1 105 17 17 ASP HA H 4.505 0.015 1 106 17 17 ASP HB2 H 2.638 0.008 2 107 17 17 ASP CA C 57.169 0.070 1 108 17 17 ASP CB C 40.722 0.031 1 109 17 17 ASP N N 118.305 0.037 1 110 18 18 ASP H H 8.062 0.005 1 111 18 18 ASP HA H 4.409 0.016 1 112 18 18 ASP HB2 H 3.250 0.007 2 113 18 18 ASP HB3 H 2.660 0.003 2 114 18 18 ASP CA C 57.080 0.000 1 115 18 18 ASP CB C 40.199 0.003 1 116 18 18 ASP N N 121.474 0.056 1 117 19 19 ILE H H 8.181 0.009 1 118 19 19 ILE HA H 3.653 0.014 1 119 19 19 ILE HB H 2.061 0.012 1 120 19 19 ILE HG12 H 1.720 0.015 2 121 19 19 ILE HG13 H 1.033 0.014 2 122 19 19 ILE HG2 H 0.816 0.013 1 123 19 19 ILE HD1 H 0.794 0.016 1 124 19 19 ILE CA C 65.189 0.053 1 125 19 19 ILE CB C 37.809 0.094 1 126 19 19 ILE CG1 C 31.227 0.082 1 127 19 19 ILE CG2 C 17.771 0.052 1 128 19 19 ILE CD1 C 13.877 0.204 1 129 19 19 ILE N N 122.227 0.038 1 130 20 20 LYS H H 8.035 0.006 1 131 20 20 LYS HA H 4.201 0.008 1 132 20 20 LYS HB2 H 2.146 0.008 2 133 20 20 LYS HG2 H 1.370 0.002 2 134 20 20 LYS HD2 H 1.652 0.002 2 135 20 20 LYS HE2 H 3.043 0.003 2 136 20 20 LYS CA C 60.395 0.008 1 137 20 20 LYS CB C 32.439 0.130 1 138 20 20 LYS CG C 25.262 0.000 1 139 20 20 LYS CD C 29.967 0.000 1 140 20 20 LYS CE C 41.950 0.000 1 141 20 20 LYS N N 120.936 0.031 1 142 21 21 LYS H H 8.204 0.005 1 143 21 21 LYS HA H 3.967 0.010 1 144 21 21 LYS HB2 H 1.925 0.008 2 145 21 21 LYS HG2 H 1.462 0.004 2 146 21 21 LYS HD2 H 1.713 0.007 2 147 21 21 LYS HE2 H 3.009 0.011 2 148 21 21 LYS CA C 59.706 0.014 1 149 21 21 LYS CB C 32.578 0.185 1 150 21 21 LYS CG C 25.577 0.000 1 151 21 21 LYS CD C 29.565 0.105 1 152 21 21 LYS CE C 42.452 0.000 1 153 21 21 LYS N N 118.610 0.031 1 154 22 22 ALA H H 8.091 0.006 1 155 22 22 ALA HA H 4.175 0.016 1 156 22 22 ALA HB H 1.695 0.009 1 157 22 22 ALA CA C 54.795 0.072 1 158 22 22 ALA CB C 19.802 0.274 1 159 22 22 ALA N N 122.873 0.035 1 160 23 23 TYR H H 8.527 0.005 1 161 23 23 TYR HA H 3.949 0.011 1 162 23 23 TYR HB2 H 2.714 0.009 2 163 23 23 TYR HD2 H 6.502 0.000 3 164 23 23 TYR HE2 H 6.263 0.000 3 165 23 23 TYR CA C 60.450 0.053 1 166 23 23 TYR CB C 38.541 0.163 1 167 23 23 TYR N N 118.422 0.031 1 168 24 24 ARG H H 7.878 0.005 1 169 24 24 ARG HA H 3.462 0.009 1 170 24 24 ARG HB2 H 1.849 0.006 2 171 24 24 ARG HG2 H 1.625 0.014 2 172 24 24 ARG HD2 H 3.166 0.016 2 173 24 24 ARG CA C 58.922 0.113 1 174 24 24 ARG CB C 29.546 0.212 1 175 24 24 ARG CG C 27.524 0.049 1 176 24 24 ARG CD C 43.254 0.066 1 177 24 24 ARG N N 117.379 0.025 1 178 25 25 ARG H H 7.612 0.005 1 179 25 25 ARG HA H 4.046 0.009 1 180 25 25 ARG HB2 H 1.986 0.023 2 181 25 25 ARG HG2 H 1.652 0.007 2 182 25 25 ARG HD2 H 3.272 0.011 2 183 25 25 ARG CA C 59.385 0.116 1 184 25 25 ARG CB C 30.432 0.156 1 185 25 25 ARG CD C 43.312 0.000 1 186 25 25 ARG N N 117.097 0.028 1 187 26 26 LYS H H 8.460 0.006 1 188 26 26 LYS HA H 4.207 0.007 1 189 26 26 LYS HB2 H 2.117 0.005 2 190 26 26 LYS HG2 H 1.768 0.007 2 191 26 26 LYS HD2 H 1.877 0.006 2 192 26 26 LYS CA C 57.162 0.000 1 193 26 26 LYS CB C 33.115 0.000 1 194 26 26 LYS N N 120.499 0.028 1 195 27 27 ALA H H 9.009 0.006 1 196 27 27 ALA HA H 3.965 0.010 1 197 27 27 ALA HB H 0.983 0.010 1 198 27 27 ALA CA C 54.642 0.048 1 199 27 27 ALA CB C 17.297 0.262 1 200 27 27 ALA N N 122.515 0.041 1 201 28 28 LEU H H 7.149 0.006 1 202 28 28 LEU HA H 4.140 0.011 1 203 28 28 LEU HB2 H 1.701 0.008 2 204 28 28 LEU HG H 1.633 0.007 1 205 28 28 LEU HD1 H 0.847 0.014 2 206 28 28 LEU CA C 56.816 0.032 1 207 28 28 LEU CB C 41.855 0.114 1 208 28 28 LEU CG C 27.850 0.000 1 209 28 28 LEU CD1 C 24.405 0.027 2 210 28 28 LEU N N 116.108 0.023 1 211 29 29 GLN H H 7.552 0.006 1 212 29 29 GLN HA H 3.726 0.009 1 213 29 29 GLN HB2 H 1.777 0.009 2 214 29 29 GLN CA C 58.194 0.043 1 215 29 29 GLN CB C 28.132 0.139 1 216 29 29 GLN CG C 31.899 0.100 1 217 29 29 GLN N N 118.295 0.043 1 218 30 30 TRP H H 7.713 0.006 1 219 30 30 TRP HA H 5.111 0.014 1 220 30 30 TRP HB2 H 4.014 0.009 2 221 30 30 TRP HB3 H 2.844 0.011 2 222 30 30 TRP CA C 55.313 0.067 1 223 30 30 TRP CB C 30.039 0.184 1 224 30 30 TRP N N 114.410 0.023 1 225 31 31 HIS H H 7.299 0.006 1 226 31 31 HIS HA H 3.966 0.006 1 227 31 31 HIS HB2 H 3.488 0.016 2 228 31 31 HIS HB3 H 2.734 0.004 2 229 31 31 HIS CA C 56.612 0.055 1 230 31 31 HIS CB C 31.108 0.191 1 231 31 31 HIS N N 121.533 0.034 1 232 32 32 PRO HA H 4.092 0.000 1 233 32 32 PRO HB2 H 3.054 0.003 2 234 32 32 PRO HB3 H 2.231 0.000 2 235 32 32 PRO HG2 H 2.028 0.007 2 236 32 32 PRO HG3 H 1.786 0.000 2 237 33 33 ASP H H 10.765 0.003 1 238 33 33 ASP HA H 4.471 0.012 1 239 33 33 ASP HB2 H 2.711 0.010 2 240 33 33 ASP CA C 56.534 0.133 1 241 33 33 ASP CB C 39.831 0.162 1 242 33 33 ASP N N 120.057 0.035 1 243 34 34 LYS H H 7.842 0.006 1 244 34 34 LYS HA H 4.448 0.007 1 245 34 34 LYS HB2 H 2.132 0.011 2 246 34 34 LYS HB3 H 1.847 0.010 2 247 34 34 LYS HG2 H 1.368 0.009 2 248 34 34 LYS HD2 H 1.631 0.005 2 249 34 34 LYS HE2 H 2.869 0.035 2 250 34 34 LYS CA C 54.078 0.045 1 251 34 34 LYS CB C 32.455 0.129 1 252 34 34 LYS CG C 24.938 0.117 1 253 34 34 LYS CD C 28.762 0.000 1 254 34 34 LYS CE C 42.179 0.042 1 255 34 34 LYS N N 116.570 0.036 1 256 35 35 ASN H H 7.588 0.006 1 257 35 35 ASN HA H 5.291 0.008 1 258 35 35 ASN HB2 H 2.832 0.009 2 259 35 35 ASN HB3 H 2.243 0.008 2 260 35 35 ASN CA C 52.021 0.079 1 261 35 35 ASN CB C 42.197 0.116 1 262 35 35 ASN N N 118.970 0.067 1 263 36 36 PRO HA H 4.351 0.000 1 264 36 36 PRO HB2 H 3.664 0.005 2 265 36 36 PRO HB3 H 1.951 0.000 2 266 36 36 PRO HG2 H 3.332 0.007 2 267 36 36 PRO HG3 H 2.270 0.000 2 268 37 37 ASP H H 8.521 0.004 1 269 37 37 ASP HA H 4.777 0.006 1 270 37 37 ASP HB2 H 2.804 0.011 2 271 37 37 ASP HB3 H 2.666 0.014 2 272 37 37 ASP CA C 54.037 0.046 1 273 37 37 ASP CB C 40.812 0.121 1 274 37 37 ASP N N 116.874 0.046 1 275 38 38 ASN H H 7.901 0.006 1 276 38 38 ASN HA H 5.108 0.013 1 277 38 38 ASN HB2 H 3.070 0.010 2 278 38 38 ASN HB3 H 2.654 0.006 2 279 38 38 ASN CA C 51.780 0.046 1 280 38 38 ASN CB C 38.694 0.131 1 281 38 38 ASN N N 120.484 0.041 1 282 39 39 LYS H H 8.362 0.005 1 283 39 39 LYS HA H 4.019 0.012 1 284 39 39 LYS HB2 H 1.894 0.005 2 285 39 39 LYS HD2 H 1.586 0.018 2 286 39 39 LYS HE2 H 3.056 0.117 2 287 39 39 LYS HE3 H 2.940 0.000 2 288 39 39 LYS CA C 60.723 0.000 1 289 39 39 LYS CB C 33.270 0.257 1 290 39 39 LYS N N 121.973 0.021 1 291 40 40 GLU H H 8.746 0.004 1 292 40 40 GLU HA H 4.105 0.007 1 293 40 40 GLU HB2 H 2.133 0.006 2 294 40 40 GLU HB3 H 2.065 0.009 2 295 40 40 GLU HG2 H 2.364 0.011 2 296 40 40 GLU CA C 59.812 0.016 1 297 40 40 GLU CB C 28.577 0.000 1 298 40 40 GLU CG C 36.898 0.000 1 299 40 40 GLU N N 119.447 0.038 1 300 41 41 PHE H H 8.273 0.006 1 301 41 41 PHE HA H 4.171 0.013 1 302 41 41 PHE HB2 H 3.192 0.010 2 303 41 41 PHE HB3 H 2.953 0.007 2 304 41 41 PHE HD1 H 7.362 0.000 3 305 41 41 PHE HE1 H 7.087 0.000 3 306 41 41 PHE CA C 60.572 0.141 1 307 41 41 PHE CB C 39.500 0.096 1 308 41 41 PHE N N 121.498 0.034 1 309 42 42 ALA H H 8.238 0.006 1 310 42 42 ALA HA H 4.111 0.010 1 311 42 42 ALA HB H 1.806 0.009 1 312 42 42 ALA CA C 55.076 0.036 1 313 42 42 ALA CB C 18.116 0.197 1 314 42 42 ALA N N 120.231 0.033 1 315 43 43 GLU H H 8.523 0.005 1 316 43 43 GLU HA H 4.042 0.007 1 317 43 43 GLU HB2 H 2.100 0.005 2 318 43 43 GLU HG2 H 2.457 0.007 2 319 43 43 GLU HG3 H 2.211 0.007 2 320 43 43 GLU CA C 59.752 0.120 1 321 43 43 GLU CB C 29.266 0.091 1 322 43 43 GLU CG C 36.778 0.079 1 323 43 43 GLU N N 117.279 0.036 1 324 44 44 LYS H H 7.356 0.007 1 325 44 44 LYS HA H 3.951 0.008 1 326 44 44 LYS HB2 H 1.791 0.013 2 327 44 44 LYS HG2 H 1.260 0.004 2 328 44 44 LYS HD2 H 1.608 0.021 2 329 44 44 LYS HE2 H 2.931 0.003 2 330 44 44 LYS CA C 59.450 0.100 1 331 44 44 LYS CB C 31.606 0.123 1 332 44 44 LYS CG C 25.456 0.000 1 333 44 44 LYS CD C 29.000 0.000 1 334 44 44 LYS CE C 41.812 0.000 1 335 44 44 LYS N N 119.444 0.021 1 336 45 45 LYS H H 7.584 0.008 1 337 45 45 LYS HA H 3.600 0.009 1 338 45 45 LYS HB2 H 0.902 0.012 2 339 45 45 LYS HB3 H 0.051 0.010 2 340 45 45 LYS HG2 H 0.110 0.014 2 341 45 45 LYS HG3 H -0.626 0.008 2 342 45 45 LYS HD2 H 0.936 0.007 2 343 45 45 LYS HD3 H 0.844 0.013 2 344 45 45 LYS HE2 H 2.472 0.010 2 345 45 45 LYS HE3 H 2.250 0.011 2 346 45 45 LYS CA C 56.273 0.150 1 347 45 45 LYS CB C 29.382 0.133 1 348 45 45 LYS CG C 22.141 0.067 1 349 45 45 LYS CD C 26.189 0.023 1 350 45 45 LYS CE C 41.157 0.124 1 351 45 45 LYS N N 119.401 0.045 1 352 46 46 PHE H H 9.323 0.005 1 353 46 46 PHE HA H 3.931 0.008 1 354 46 46 PHE HB2 H 3.478 0.009 2 355 46 46 PHE HB3 H 3.141 0.008 2 356 46 46 PHE CA C 61.562 0.039 1 357 46 46 PHE CB C 39.016 0.207 1 358 46 46 PHE N N 121.408 0.072 1 359 47 47 LYS H H 8.147 0.006 1 360 47 47 LYS HA H 3.913 0.007 1 361 47 47 LYS HB2 H 1.942 0.004 2 362 47 47 LYS HG2 H 1.500 0.000 2 363 47 47 LYS HD2 H 1.719 0.003 2 364 47 47 LYS CA C 59.350 0.000 1 365 47 47 LYS CB C 31.885 0.000 1 366 47 47 LYS N N 119.512 0.024 1 367 48 48 GLU H H 7.540 0.006 1 368 48 48 GLU HA H 4.098 0.011 1 369 48 48 GLU HB2 H 1.982 0.005 2 370 48 48 GLU HG2 H 2.195 0.006 2 371 48 48 GLU CA C 58.993 0.035 1 372 48 48 GLU CB C 29.588 0.022 1 373 48 48 GLU CG C 36.634 0.000 1 374 48 48 GLU N N 119.665 0.084 1 375 49 49 VAL H H 7.727 0.006 1 376 49 49 VAL HA H 3.466 0.009 1 377 49 49 VAL HB H 2.220 0.012 1 378 49 49 VAL HG1 H 1.056 0.011 2 379 49 49 VAL HG2 H 0.928 0.014 2 380 49 49 VAL CA C 65.620 0.142 1 381 49 49 VAL CB C 31.791 0.225 1 382 49 49 VAL CG1 C 24.007 0.034 2 383 49 49 VAL CG2 C 22.172 0.041 2 384 49 49 VAL N N 120.333 0.056 1 385 50 50 ALA H H 8.070 0.005 1 386 50 50 ALA HA H 3.941 0.013 1 387 50 50 ALA HB H 1.346 0.007 1 388 50 50 ALA CA C 55.097 0.107 1 389 50 50 ALA CB C 17.874 0.273 1 390 50 50 ALA N N 122.082 0.034 1 391 51 51 GLU H H 7.888 0.005 1 392 51 51 GLU HA H 3.819 0.011 1 393 51 51 GLU HB2 H 2.108 0.014 2 394 51 51 GLU HG2 H 2.293 0.005 2 395 51 51 GLU HG3 H 1.938 0.015 2 396 51 51 GLU CA C 58.691 0.052 1 397 51 51 GLU CB C 29.366 0.000 1 398 51 51 GLU CG C 35.944 0.060 1 399 51 51 GLU N N 119.977 0.039 1 400 52 52 ALA H H 7.727 0.007 1 401 52 52 ALA HA H 4.339 0.013 1 402 52 52 ALA HB H 1.382 0.012 1 403 52 52 ALA CA C 52.636 0.656 1 404 52 52 ALA CB C 18.830 0.236 1 405 52 52 ALA N N 119.318 0.056 1 406 53 53 TYR H H 8.245 0.006 1 407 53 53 TYR HA H 3.698 0.010 1 408 53 53 TYR HB2 H 2.667 0.014 2 409 53 53 TYR HB3 H 2.427 0.010 2 410 53 53 TYR HD2 H 6.494 0.001 3 411 53 53 TYR HE2 H 6.263 0.000 3 412 53 53 TYR CA C 60.445 0.109 1 413 53 53 TYR CB C 39.394 0.155 1 414 53 53 TYR N N 116.011 0.020 1 415 54 54 GLU H H 8.125 0.008 1 416 54 54 GLU HA H 3.343 0.013 1 417 54 54 GLU HB2 H 1.968 0.012 2 418 54 54 GLU HG2 H 2.209 0.010 2 419 54 54 GLU HG3 H 2.067 0.005 2 420 54 54 GLU CA C 59.048 0.012 1 421 54 54 GLU CB C 28.953 0.198 1 422 54 54 GLU CG C 35.984 0.068 1 423 54 54 GLU N N 122.173 0.066 1 424 55 55 VAL H H 6.790 0.007 1 425 55 55 VAL HA H 3.428 0.010 1 426 55 55 VAL HB H 1.162 0.014 1 427 55 55 VAL HG1 H 0.769 0.017 2 428 55 55 VAL HG2 H 0.513 0.014 2 429 55 55 VAL CA C 65.227 0.065 1 430 55 55 VAL CB C 31.776 0.226 1 431 55 55 VAL CG1 C 22.950 0.060 2 432 55 55 VAL CG2 C 21.332 0.043 2 433 55 55 VAL N N 115.105 0.020 1 434 56 56 LEU H H 7.737 0.006 1 435 56 56 LEU HA H 3.690 0.012 1 436 56 56 LEU HB2 H 1.431 0.011 2 437 56 56 LEU HB3 H 1.182 0.013 2 438 56 56 LEU HG H 1.416 0.003 1 439 56 56 LEU HD1 H 0.387 0.011 2 440 56 56 LEU HD2 H 0.123 0.013 2 441 56 56 LEU CA C 56.259 0.079 1 442 56 56 LEU CB C 41.662 0.107 1 443 56 56 LEU CG C 25.821 0.151 1 444 56 56 LEU CD1 C 22.751 0.063 2 445 56 56 LEU CD2 C 25.495 0.069 2 446 56 56 LEU N N 111.133 0.026 1 447 57 57 SER H H 7.808 0.006 1 448 57 57 SER HA H 3.960 0.007 1 449 57 57 SER HB2 H 3.888 0.008 2 450 57 57 SER CA C 58.594 0.008 1 451 57 57 SER CB C 63.191 0.120 1 452 57 57 SER N N 109.014 0.032 1 453 58 58 ASP H H 7.029 0.006 1 454 58 58 ASP HA H 4.803 0.011 1 455 58 58 ASP HB2 H 2.951 0.011 2 456 58 58 ASP HB3 H 2.508 0.011 2 457 58 58 ASP CA C 52.127 0.035 1 458 58 58 ASP CB C 43.474 0.115 1 459 58 58 ASP N N 125.471 0.022 1 460 59 59 LYS H H 8.731 0.005 1 461 59 59 LYS HA H 3.864 0.004 1 462 59 59 LYS HB2 H 1.860 0.013 2 463 59 59 LYS HG2 H 1.364 0.002 2 464 59 59 LYS HD2 H 1.730 0.007 2 465 59 59 LYS CA C 59.798 0.000 1 466 59 59 LYS CB C 32.240 0.000 1 467 59 59 LYS N N 125.812 0.029 1 468 60 60 HIS H H 8.066 0.005 1 469 60 60 HIS HA H 4.583 0.015 1 470 60 60 HIS HB2 H 3.318 0.011 2 471 60 60 HIS CA C 58.451 0.063 1 472 60 60 HIS CB C 29.173 0.231 1 473 60 60 HIS N N 116.930 0.039 1 474 61 61 LYS H H 8.593 0.004 1 475 61 61 LYS HA H 3.892 0.008 1 476 61 61 LYS HB2 H 1.694 0.014 2 477 61 61 LYS HG2 H 1.363 0.012 2 478 61 61 LYS HD2 H 1.645 0.007 2 479 61 61 LYS HE2 H 2.996 0.018 2 480 61 61 LYS CA C 59.853 0.061 1 481 61 61 LYS CB C 32.850 0.123 1 482 61 61 LYS CG C 24.661 0.192 1 483 61 61 LYS CD C 30.198 0.000 1 484 61 61 LYS CE C 43.045 0.000 1 485 61 61 LYS N N 120.552 0.044 1 486 62 62 ARG H H 9.265 0.005 1 487 62 62 ARG HA H 3.710 0.017 1 488 62 62 ARG HB2 H 2.141 0.007 2 489 62 62 ARG HG2 H 1.790 0.004 2 490 62 62 ARG HD2 H 2.941 0.000 2 491 62 62 ARG CA C 60.250 0.000 1 492 62 62 ARG CB C 29.223 0.000 1 493 62 62 ARG N N 120.957 0.051 1 494 63 63 GLU H H 7.562 0.009 1 495 63 63 GLU HA H 4.153 0.008 1 496 63 63 GLU HB2 H 2.151 0.006 2 497 63 63 GLU HG2 H 2.299 0.007 2 498 63 63 GLU CA C 59.195 0.009 1 499 63 63 GLU CB C 28.901 0.002 1 500 63 63 GLU CG C 36.700 0.000 1 501 63 63 GLU N N 117.661 0.063 1 502 64 64 ILE H H 7.597 0.007 1 503 64 64 ILE HA H 3.842 0.015 1 504 64 64 ILE HB H 2.043 0.011 1 505 64 64 ILE HG12 H 1.602 0.008 2 506 64 64 ILE HG13 H 1.236 0.009 2 507 64 64 ILE HG2 H 0.993 0.012 1 508 64 64 ILE HD1 H 0.742 0.085 1 509 64 64 ILE CA C 63.901 0.026 1 510 64 64 ILE CB C 37.527 0.191 1 511 64 64 ILE CG1 C 28.983 0.000 1 512 64 64 ILE CG2 C 17.996 0.049 1 513 64 64 ILE CD1 C 12.288 0.066 1 514 64 64 ILE N N 119.447 0.048 1 515 65 65 TYR H H 8.989 0.012 1 516 65 65 TYR HA H 4.122 0.006 1 517 65 65 TYR HB2 H 3.115 0.020 2 518 65 65 TYR CA C 60.929 0.044 1 519 65 65 TYR CB C 38.875 0.209 1 520 65 65 TYR N N 122.673 0.053 1 521 66 66 ASP H H 9.331 0.006 1 522 66 66 ASP HA H 4.348 0.010 1 523 66 66 ASP HB2 H 2.793 0.010 2 524 66 66 ASP HB3 H 2.589 0.007 2 525 66 66 ASP CA C 56.559 0.047 1 526 66 66 ASP CB C 39.591 0.023 1 527 66 66 ASP N N 121.011 0.087 1 528 67 67 ARG H H 7.452 0.005 1 529 67 67 ARG HA H 4.085 0.011 1 530 67 67 ARG HB2 H 1.511 0.005 2 531 67 67 ARG HB3 H 1.211 0.012 2 532 67 67 ARG HG2 H 0.896 0.008 2 533 67 67 ARG HD2 H 2.954 0.008 2 534 67 67 ARG CA C 57.509 0.032 1 535 67 67 ARG CB C 31.558 0.149 1 536 67 67 ARG CG C 27.117 0.119 1 537 67 67 ARG CD C 43.146 0.031 1 538 67 67 ARG N N 117.684 0.039 1 539 68 68 TYR H H 8.712 0.006 1 540 68 68 TYR HA H 4.770 0.009 1 541 68 68 TYR HB2 H 3.263 0.012 2 542 68 68 TYR HB3 H 2.695 0.012 2 543 68 68 TYR CA C 57.431 0.061 1 544 68 68 TYR CB C 40.631 0.100 1 545 68 68 TYR N N 115.660 0.040 1 546 69 69 GLY H H 8.311 0.007 1 547 69 69 GLY HA2 H 4.125 0.005 2 548 69 69 GLY HA3 H 3.460 0.002 2 549 69 69 GLY CA C 44.628 0.014 1 550 69 69 GLY N N 109.947 0.029 1 551 70 70 ARG H H 8.756 0.018 1 552 70 70 ARG HA H 4.168 0.009 1 553 70 70 ARG HB2 H 1.926 0.004 2 554 70 70 ARG HG2 H 1.763 0.018 2 555 70 70 ARG HD2 H 3.222 0.008 2 556 70 70 ARG CA C 58.824 0.035 1 557 70 70 ARG CB C 30.187 0.146 1 558 70 70 ARG CG C 28.371 0.202 1 559 70 70 ARG CD C 43.437 0.000 1 560 70 70 ARG N N 120.184 0.044 1 561 71 71 GLU H H 9.114 0.023 1 562 71 71 GLU HA H 4.130 0.009 1 563 71 71 GLU HB2 H 2.054 0.011 2 564 71 71 GLU HG2 H 2.299 0.003 2 565 71 71 GLU CA C 58.505 0.010 1 566 71 71 GLU CB C 28.728 0.051 1 567 71 71 GLU CG C 36.515 0.000 1 568 71 71 GLU N N 118.929 0.030 1 stop_ save_