data_11443 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Crystal structure of the UBA domain of p62 and its interaction with ubiquitin ; _BMRB_accession_number 11443 _BMRB_flat_file_name bmr11443.str _Entry_type original _Submission_date 2011-06-09 _Accession_date 2011-06-20 _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 Isogai Shin . . 2 Morimoto Daichi . . 3 Arita Kyouhei . . 4 Unzai Satoru . . 5 Tenno Takeshi . . 6 Hasegawa Jun . . 7 Sou Yu-shin . . 8 Komatsu Masaaki . . 9 Tanaka Keiji . . 10 Shirakawa Masahiro . . 11 Tochio Hidehito . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 296 "13C chemical shifts" 219 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-05 original author . stop_ _Original_release_date 2011-07-05 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Crystal structure of the UBA domain of p62 and its interaction with ubiquitin' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Isogai Shin . . 2 Morimoto Daichi . . 3 Arita Kyouhei . . 4 Unzai Satoru . . 5 Tenno Takeshi . . 6 Sou Yu-shin . . 7 Komatsu Masaaki . . 8 Tanaka Keiji . . 9 Shirakawa Masahiro . . 10 Tochio Hidehito . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sequestosome-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label P62/SEQUESTOSOME-1 $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P62/SEQUESTOSOME-1 _Molecular_mass 5817.546 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; GPLGSEADPRLIESLSQMLS MGFSDEGGWLTRLLQTKNYD IGAALDTIQYSKH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 GLU 7 ALA 8 ASP 9 PRO 10 ARG 11 LEU 12 ILE 13 GLU 14 SER 15 LEU 16 SER 17 GLN 18 MET 19 LEU 20 SER 21 MET 22 GLY 23 PHE 24 SER 25 ASP 26 GLU 27 GLY 28 GLY 29 TRP 30 LEU 31 THR 32 ARG 33 LEU 34 LEU 35 GLN 36 THR 37 LYS 38 ASN 39 TYR 40 ASP 41 ILE 42 GLY 43 ALA 44 ALA 45 LEU 46 ASP 47 THR 48 ILE 49 GLN 50 TYR 51 SER 52 LYS 53 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 11149 "p62 UBA domain" 100.00 53 100.00 100.00 1.76e-29 BMRB 15591 P62_UBA 90.57 52 100.00 100.00 1.35e-25 BMRB 15592 P62_UBA 90.57 52 100.00 100.00 1.35e-25 PDB 1Q02 "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" 90.57 52 100.00 100.00 1.35e-25 PDB 2JY7 "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1). Rdc Refined" 90.57 52 100.00 100.00 1.35e-25 PDB 2JY8 "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1) In Complex With Ubiquitin. Rdc Refined" 90.57 52 100.00 100.00 1.35e-25 PDB 2K0B "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" 90.57 52 100.00 100.00 1.35e-25 PDB 2KNV "Nmr Dimer Structure Of The Uba Domain Of P62 (Sqstm1)" 90.57 52 100.00 100.00 1.35e-25 PDB 2RRU "Solution Structure Of The Uba Omain Of P62 And Its Interaction With Ubiquitin" 100.00 53 100.00 100.00 1.76e-29 PDB 3B0F "Crystal Structure Of The Uba Domain Of P62 And Its Interaction With Ubiquitin" 100.00 53 100.00 100.00 1.76e-29 DBJ BAC26183 "unnamed protein product [Mus musculus]" 92.45 404 97.96 100.00 8.09e-24 GB AAH06019 "Sqstm1 protein [Mus musculus]" 92.45 404 97.96 100.00 8.09e-24 GB AKI70216 "SQSTM1, partial [synthetic construct]" 90.57 356 100.00 100.00 7.80e-24 GB EDL33719 "sequestosome 1, isoform CRA_c [Mus musculus]" 92.45 404 97.96 100.00 8.09e-24 GB EHH27114 "hypothetical protein EGK_17232 [Macaca mulatta]" 90.57 440 97.92 100.00 3.87e-23 GB EHH54825 "hypothetical protein EGM_15741, partial [Macaca fascicularis]" 90.57 372 97.92 100.00 2.44e-23 REF NP_001277698 "sequestosome-1 isoform 2 [Mus musculus]" 92.45 404 97.96 100.00 8.09e-24 REF XP_006246276 "PREDICTED: sequestosome-1 isoform X2 [Rattus norvegicus]" 92.45 401 97.96 100.00 1.20e-23 REF XP_006246277 "PREDICTED: sequestosome-1 isoform X3 [Rattus norvegicus]" 92.45 374 97.96 100.00 6.10e-24 REF XP_008273207 "PREDICTED: sequestosome-1 isoform X3 [Oryctolagus cuniculus]" 92.45 275 100.00 100.00 1.53e-25 REF XP_008987787 "PREDICTED: sequestosome-1 isoform X2 [Callithrix jacchus]" 92.45 401 97.96 100.00 7.56e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Mouse 10090 Eukaryota Metazoa Mus musculus 'SQSTM1, A170, STAP' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' 'E. coli' Escherichia coli . vector PGEX-6P1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.40 mM 13C,15N Uniform-labeled UBA with 6 eq Non-labeled Ubiquitin' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-95% 13C; U-95% 15N]' Ubiquitin 2.4 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'GUNTERT, MUMENTHALER' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CANDID _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ATNOS _Saveframe_category software _Name ATNOS _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 700 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)N_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)N 3D C(CO)NH' _Sample_label $sample_1 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_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 0.025 . M pH 6.8 . 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 water H 1 protons ppm 4.73 internal direct . . . 1 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)N 3D C(CO)NH' '3D 1H-13C NOESY' '3D HN(CA)CO' 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 P62/SEQUESTOSOME-1 _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 PRO HA H 4.310 0.004 1 2 2 2 PRO HB2 H 2.155 0.007 2 3 2 2 PRO HB3 H 1.787 0.007 2 4 2 2 PRO HG2 H 1.855 0.003 2 5 2 2 PRO HG3 H 1.855 0.003 2 6 2 2 PRO HD2 H 3.416 0.004 2 7 2 2 PRO HD3 H 3.416 0.004 2 8 2 2 PRO C C 174.394 0.099 1 9 2 2 PRO CA C 61.286 0.172 1 10 2 2 PRO CB C 30.469 0.105 1 11 2 2 PRO CG C 25.194 0.122 1 12 2 2 PRO CD C 47.765 0.140 1 13 3 3 LEU H H 8.470 0.003 1 14 3 3 LEU HA H 4.208 0.021 1 15 3 3 LEU HB2 H 1.514 0.007 2 16 3 3 LEU HB3 H 1.437 0.017 2 17 3 3 LEU HG H 0.768 0.010 1 18 3 3 LEU HD1 H 0.735 0.011 1 19 3 3 LEU HD2 H 0.735 0.011 1 20 3 3 LEU C C 175.143 0.067 1 21 3 3 LEU CA C 53.541 0.199 1 22 3 3 LEU CB C 40.451 0.202 1 23 3 3 LEU CG C 23.071 0.132 1 24 3 3 LEU CD1 C 21.661 0.166 2 25 3 3 LEU N N 122.410 0.026 1 26 4 4 GLY H H 8.426 0.055 1 27 4 4 GLY HA2 H 3.872 0.009 2 28 4 4 GLY HA3 H 3.831 0.012 2 29 4 4 GLY C C 171.630 0.002 1 30 4 4 GLY CA C 43.421 0.117 1 31 4 4 GLY N N 110.295 0.102 1 32 5 5 SER H H 8.124 0.011 1 33 5 5 SER HA H 4.272 0.006 1 34 5 5 SER HB2 H 3.773 0.028 2 35 5 5 SER HB3 H 3.694 0.019 2 36 5 5 SER C C 171.916 0.098 1 37 5 5 SER CA C 56.798 0.241 1 38 5 5 SER CB C 62.022 0.048 1 39 5 5 SER N N 115.493 0.019 1 40 6 6 GLU H H 8.503 0.005 1 41 6 6 GLU HA H 4.111 0.004 1 42 6 6 GLU HB2 H 1.909 0.008 2 43 6 6 GLU HB3 H 1.780 0.009 2 44 6 6 GLU HG2 H 2.116 0.010 2 45 6 6 GLU HG3 H 2.097 0.002 2 46 6 6 GLU C C 173.088 0.009 1 47 6 6 GLU CA C 54.811 0.226 1 48 6 6 GLU CB C 28.043 0.204 1 49 6 6 GLU CG C 34.382 0.150 1 50 6 6 GLU N N 122.584 0.015 1 51 7 7 ALA H H 7.980 0.005 1 52 7 7 ALA HA H 4.106 0.005 1 53 7 7 ALA HB H 1.149 0.005 1 54 7 7 ALA C C 173.776 0.005 1 55 7 7 ALA CA C 49.819 0.135 1 56 7 7 ALA CB C 17.636 0.149 1 57 7 7 ALA N N 124.015 0.019 1 58 8 8 ASP H H 8.181 0.005 1 59 8 8 ASP HA H 4.548 0.066 1 60 8 8 ASP HB2 H 2.455 0.020 2 61 8 8 ASP HB3 H 2.393 0.018 2 62 8 8 ASP C C 173.010 0.000 1 63 8 8 ASP CA C 50.200 0.190 1 64 8 8 ASP CB C 40.559 0.062 1 65 8 8 ASP N N 122.946 0.023 1 66 9 9 PRO HA H 4.022 0.006 1 67 9 9 PRO HB2 H 2.203 0.009 2 68 9 9 PRO HB3 H 1.796 0.009 2 69 9 9 PRO HG2 H 1.886 0.015 2 70 9 9 PRO HG3 H 1.886 0.015 2 71 9 9 PRO HD2 H 3.628 0.010 2 72 9 9 PRO HD3 H 3.777 0.010 2 73 9 9 PRO C C 175.980 0.027 1 74 9 9 PRO CA C 63.226 0.083 1 75 9 9 PRO CB C 30.286 0.099 1 76 9 9 PRO CG C 25.600 0.159 1 77 9 9 PRO CD C 49.259 0.094 1 78 10 10 ARG H H 8.647 0.007 1 79 10 10 ARG HA H 3.837 0.009 1 80 10 10 ARG HB2 H 1.231 0.005 2 81 10 10 ARG HB3 H 0.904 0.009 2 82 10 10 ARG HG2 H 1.446 0.012 2 83 10 10 ARG HG3 H 1.473 0.027 2 84 10 10 ARG HD2 H 3.119 0.006 2 85 10 10 ARG HD3 H 2.961 0.013 2 86 10 10 ARG C C 177.064 0.056 1 87 10 10 ARG CA C 56.339 0.090 1 88 10 10 ARG CB C 29.027 4.684 1 89 10 10 ARG CG C 24.792 0.514 1 90 10 10 ARG CD C 41.711 0.090 1 91 10 10 ARG N N 116.991 0.021 1 92 11 11 LEU H H 7.073 0.006 1 93 11 11 LEU HA H 3.705 0.013 1 94 11 11 LEU HB2 H 1.379 0.016 2 95 11 11 LEU HB3 H 1.898 0.007 2 96 11 11 LEU HG H 0.912 0.006 1 97 11 11 LEU HD1 H 0.933 0.005 1 98 11 11 LEU HD2 H 0.933 0.005 1 99 11 11 LEU C C 174.074 0.028 1 100 11 11 LEU CA C 55.558 0.229 1 101 11 11 LEU CB C 38.359 0.123 1 102 11 11 LEU CG C 24.201 0.103 1 103 11 11 LEU CD1 C 21.436 0.088 2 104 11 11 LEU N N 121.323 0.029 1 105 12 12 ILE H H 7.239 0.012 1 106 12 12 ILE HA H 3.378 0.012 1 107 12 12 ILE HB H 1.661 0.006 1 108 12 12 ILE HG12 H 1.027 0.006 2 109 12 12 ILE HG13 H 1.315 0.010 2 110 12 12 ILE HG2 H 0.608 0.008 1 111 12 12 ILE HD1 H 0.727 0.005 1 112 12 12 ILE C C 176.369 0.022 1 113 12 12 ILE CA C 62.389 0.154 1 114 12 12 ILE CB C 35.615 0.123 1 115 12 12 ILE CG1 C 26.440 0.070 1 116 12 12 ILE CG2 C 10.202 0.103 1 117 12 12 ILE CD1 C 15.123 0.157 1 118 12 12 ILE N N 116.804 0.034 1 119 13 13 GLU H H 7.703 0.008 1 120 13 13 GLU HA H 3.919 0.005 1 121 13 13 GLU HB2 H 1.868 0.016 2 122 13 13 GLU HB3 H 1.828 0.016 2 123 13 13 GLU HG2 H 2.035 0.018 2 124 13 13 GLU HG3 H 2.062 0.005 2 125 13 13 GLU C C 175.525 0.043 1 126 13 13 GLU CA C 57.658 0.245 1 127 13 13 GLU CB C 28.228 0.226 1 128 13 13 GLU CG C 33.942 0.106 1 129 13 13 GLU N N 119.057 0.023 1 130 14 14 SER H H 7.745 0.011 1 131 14 14 SER HA H 4.147 0.015 1 132 14 14 SER HB2 H 3.869 0.009 2 133 14 14 SER HB3 H 3.651 0.011 2 134 14 14 SER C C 174.649 0.893 1 135 14 14 SER CA C 60.151 0.532 1 136 14 14 SER CB C 60.985 0.209 1 137 14 14 SER N N 115.399 0.028 1 138 15 15 LEU H H 8.774 0.009 1 139 15 15 LEU HA H 3.578 0.013 1 140 15 15 LEU HB2 H 1.244 0.008 2 141 15 15 LEU HB3 H 1.544 0.009 2 142 15 15 LEU HG H 0.554 0.010 1 143 15 15 LEU HD1 H 0.441 0.011 1 144 15 15 LEU HD2 H 0.441 0.011 1 145 15 15 LEU C C 175.916 0.005 1 146 15 15 LEU CA C 56.503 0.258 1 147 15 15 LEU CB C 40.469 0.202 1 148 15 15 LEU CG C 23.419 0.120 1 149 15 15 LEU CD1 C 21.606 0.146 2 150 15 15 LEU N N 124.126 0.022 1 151 16 16 SER H H 7.793 0.008 1 152 16 16 SER HA H 3.897 0.011 1 153 16 16 SER HB2 H 3.892 0.007 2 154 16 16 SER HB3 H 3.892 0.007 2 155 16 16 SER C C 175.353 0.000 1 156 16 16 SER CA C 60.282 0.327 1 157 16 16 SER CB C 59.852 0.407 1 158 16 16 SER N N 112.904 0.031 1 159 17 17 GLN H H 7.845 0.006 1 160 17 17 GLN HA H 3.923 0.007 1 161 17 17 GLN HB2 H 2.251 0.010 2 162 17 17 GLN HB3 H 1.658 0.008 2 163 17 17 GLN HG2 H 2.456 0.010 2 164 17 17 GLN HG3 H 2.274 0.011 2 165 17 17 GLN C C 176.798 0.034 1 166 17 17 GLN CA C 57.130 0.180 1 167 17 17 GLN CB C 26.282 0.132 1 168 17 17 GLN CG C 32.146 0.114 1 169 17 17 GLN N N 120.895 0.026 1 170 18 18 MET H H 8.026 0.014 1 171 18 18 MET HA H 4.115 0.009 1 172 18 18 MET HB2 H 1.871 0.009 2 173 18 18 MET HB3 H 1.635 0.019 2 174 18 18 MET HG2 H 2.050 0.006 2 175 18 18 MET HG3 H 2.486 0.010 2 176 18 18 MET HE H 0.865 0.005 1 177 18 18 MET C C 176.657 0.043 1 178 18 18 MET CA C 57.899 0.144 1 179 18 18 MET CB C 30.329 0.121 1 180 18 18 MET CG C 32.244 0.098 1 181 18 18 MET CE C 14.753 0.008 1 182 18 18 MET N N 118.135 0.026 1 183 19 19 LEU H H 8.954 0.009 1 184 19 19 LEU HA H 4.301 0.007 1 185 19 19 LEU HB2 H 1.660 0.009 2 186 19 19 LEU HB3 H 1.403 0.009 2 187 19 19 LEU HG H 0.616 0.006 1 188 19 19 LEU HD1 H 0.602 0.003 1 189 19 19 LEU HD2 H 0.602 0.003 1 190 19 19 LEU C C 179.539 0.015 1 191 19 19 LEU CA C 56.180 0.236 1 192 19 19 LEU CB C 38.422 0.175 1 193 19 19 LEU CG C 23.249 0.125 1 194 19 19 LEU CD1 C 21.206 0.186 2 195 19 19 LEU N N 122.635 0.021 1 196 20 20 SER H H 7.834 0.008 1 197 20 20 SER HA H 4.121 0.012 1 198 20 20 SER HB2 H 3.877 0.012 2 199 20 20 SER HB3 H 3.877 0.012 2 200 20 20 SER C C 172.271 0.000 1 201 20 20 SER CA C 59.883 0.419 1 202 20 20 SER CB C 60.761 0.175 1 203 20 20 SER N N 116.895 0.033 1 204 21 21 MET H H 7.084 0.017 1 205 21 21 MET HA H 3.491 0.007 1 206 21 21 MET HB2 H 2.126 0.008 2 207 21 21 MET HB3 H 1.805 0.008 2 208 21 21 MET HG2 H 1.482 0.011 2 209 21 21 MET HG3 H 2.408 0.009 2 210 21 21 MET HE H 1.780 0.003 1 211 21 21 MET C C 172.373 0.010 1 212 21 21 MET CA C 54.323 0.031 1 213 21 21 MET CB C 31.861 0.111 1 214 21 21 MET CG C 29.635 0.086 1 215 21 21 MET CE C 15.985 0.006 1 216 21 21 MET N N 117.996 0.018 1 217 22 22 GLY H H 7.521 0.005 1 218 22 22 GLY HA2 H 3.643 0.007 2 219 22 22 GLY HA3 H 3.453 0.016 2 220 22 22 GLY C C 172.251 0.023 1 221 22 22 GLY CA C 43.153 0.130 1 222 22 22 GLY N N 103.645 0.026 1 223 23 23 PHE H H 7.264 0.006 1 224 23 23 PHE HA H 4.391 0.020 1 225 23 23 PHE HB2 H 2.326 0.015 2 226 23 23 PHE HB3 H 3.039 0.007 2 227 23 23 PHE HD1 H 7.500 0.006 3 228 23 23 PHE HD2 H 7.500 0.006 3 229 23 23 PHE HE1 H 7.133 0.034 3 230 23 23 PHE HE2 H 7.133 0.034 3 231 23 23 PHE HZ H 6.703 0.024 1 232 23 23 PHE C C 170.274 0.004 1 233 23 23 PHE CA C 57.390 0.114 1 234 23 23 PHE CB C 38.044 0.189 1 235 23 23 PHE CD1 C 131.638 0.071 3 236 23 23 PHE CE1 C 131.560 0.058 3 237 23 23 PHE CZ C 128.799 0.069 1 238 23 23 PHE N N 118.321 0.019 1 239 24 24 SER H H 8.613 0.010 1 240 24 24 SER HA H 4.477 0.014 1 241 24 24 SER HB2 H 3.935 0.009 2 242 24 24 SER HB3 H 3.760 0.009 2 243 24 24 SER C C 169.045 0.012 1 244 24 24 SER CA C 55.129 0.269 1 245 24 24 SER CB C 63.648 0.230 1 246 24 24 SER N N 114.210 0.025 1 247 25 25 ASP H H 8.463 0.007 1 248 25 25 ASP HA H 4.771 0.048 1 249 25 25 ASP HB2 H 1.749 0.010 2 250 25 25 ASP HB3 H 2.466 0.007 2 251 25 25 ASP C C 174.976 0.013 1 252 25 25 ASP CA C 50.399 0.311 1 253 25 25 ASP CB C 40.454 0.236 1 254 25 25 ASP N N 119.009 0.029 1 255 26 26 GLU H H 8.892 0.006 1 256 26 26 GLU HA H 4.097 0.006 1 257 26 26 GLU HB2 H 2.008 0.007 2 258 26 26 GLU HB3 H 2.008 0.007 2 259 26 26 GLU HG2 H 2.322 0.014 2 260 26 26 GLU HG3 H 2.254 0.021 2 261 26 26 GLU C C 176.937 0.014 1 262 26 26 GLU CA C 56.852 0.086 1 263 26 26 GLU CB C 26.957 0.087 1 264 26 26 GLU CG C 34.045 0.081 1 265 26 26 GLU N N 123.976 0.023 1 266 27 27 GLY H H 9.241 0.022 1 267 27 27 GLY HA2 H 3.803 0.006 2 268 27 27 GLY HA3 H 4.056 0.003 2 269 27 27 GLY C C 172.518 0.004 1 270 27 27 GLY CA C 44.493 0.212 1 271 27 27 GLY N N 116.280 0.037 1 272 28 28 GLY H H 8.306 0.009 1 273 28 28 GLY HA2 H 3.991 0.047 2 274 28 28 GLY HA3 H 3.856 0.033 2 275 28 28 GLY C C 173.304 0.058 1 276 28 28 GLY CA C 44.613 0.173 1 277 28 28 GLY N N 108.517 0.028 1 278 29 29 TRP H H 6.933 0.006 1 279 29 29 TRP HA H 3.997 0.007 1 280 29 29 TRP HB2 H 3.409 0.014 2 281 29 29 TRP HB3 H 3.085 0.009 2 282 29 29 TRP HD1 H 8.050 0.007 1 283 29 29 TRP HE1 H 10.026 0.011 1 284 29 29 TRP HE3 H 7.228 0.016 1 285 29 29 TRP HZ2 H 7.751 0.007 1 286 29 29 TRP HZ3 H 6.730 0.010 1 287 29 29 TRP HH2 H 6.889 0.008 1 288 29 29 TRP C C 173.708 0.050 1 289 29 29 TRP CA C 58.381 0.103 1 290 29 29 TRP CB C 25.740 0.127 1 291 29 29 TRP CD1 C 127.373 0.064 1 292 29 29 TRP CE3 C 120.071 0.090 1 293 29 29 TRP CZ2 C 115.722 0.035 1 294 29 29 TRP CZ3 C 121.157 0.092 1 295 29 29 TRP CH2 C 123.552 0.029 1 296 29 29 TRP N N 118.304 0.020 1 297 29 29 TRP NE1 N 132.001 0.021 1 298 30 30 LEU H H 7.482 0.008 1 299 30 30 LEU HA H 3.126 0.007 1 300 30 30 LEU HB2 H -0.311 0.012 2 301 30 30 LEU HB3 H 0.938 0.016 2 302 30 30 LEU HG H 0.766 0.017 1 303 30 30 LEU HD1 H 0.164 0.008 1 304 30 30 LEU HD2 H 0.192 0.005 1 305 30 30 LEU C C 175.686 0.039 1 306 30 30 LEU CA C 54.768 0.294 1 307 30 30 LEU CB C 38.414 0.247 1 308 30 30 LEU CG C 24.426 0.322 1 309 30 30 LEU CD1 C 20.403 0.102 2 310 30 30 LEU CD2 C 24.045 0.030 2 311 30 30 LEU N N 128.965 0.032 1 312 31 31 THR H H 8.664 0.008 1 313 31 31 THR HA H 3.992 0.006 1 314 31 31 THR HB H 3.318 0.005 1 315 31 31 THR HG2 H 0.927 0.003 1 316 31 31 THR C C 173.511 0.000 1 317 31 31 THR CA C 66.161 0.043 1 318 31 31 THR CB C 67.256 0.034 1 319 31 31 THR CG2 C 19.309 0.087 1 320 31 31 THR N N 121.296 0.039 1 321 32 32 ARG H H 7.763 0.006 1 322 32 32 ARG HA H 3.977 0.006 1 323 32 32 ARG HB2 H 1.718 0.021 2 324 32 32 ARG HB3 H 1.627 0.017 2 325 32 32 ARG HG2 H 1.770 0.018 2 326 32 32 ARG HG3 H 1.348 0.010 2 327 32 32 ARG HD2 H 3.226 0.018 2 328 32 32 ARG HD3 H 3.027 0.016 2 329 32 32 ARG C C 176.428 0.012 1 330 32 32 ARG CA C 57.950 0.097 1 331 32 32 ARG CB C 28.322 0.144 1 332 32 32 ARG CG C 26.481 0.116 1 333 32 32 ARG CD C 41.508 0.096 1 334 32 32 ARG N N 117.024 0.016 1 335 33 33 LEU H H 7.731 0.005 1 336 33 33 LEU HA H 3.967 0.006 1 337 33 33 LEU HB2 H 1.664 0.010 2 338 33 33 LEU HB3 H 1.495 0.009 2 339 33 33 LEU HG H 1.052 0.025 1 340 33 33 LEU HD1 H 0.816 0.005 1 341 33 33 LEU HD2 H 0.824 0.005 1 342 33 33 LEU C C 176.382 0.001 1 343 33 33 LEU CA C 56.212 0.177 1 344 33 33 LEU CB C 39.681 0.132 1 345 33 33 LEU CG C 25.538 0.039 1 346 33 33 LEU CD1 C 21.708 0.098 2 347 33 33 LEU CD2 C 24.804 0.062 2 348 33 33 LEU N N 121.830 0.035 1 349 34 34 LEU H H 8.583 0.009 1 350 34 34 LEU HA H 3.340 0.007 1 351 34 34 LEU HB2 H 1.810 0.007 2 352 34 34 LEU HB3 H 0.858 0.017 2 353 34 34 LEU HG H 1.215 0.010 1 354 34 34 LEU HD1 H 0.464 0.007 1 355 34 34 LEU HD2 H 0.381 0.010 1 356 34 34 LEU C C 176.750 0.015 1 357 34 34 LEU CA C 56.615 0.183 1 358 34 34 LEU CB C 40.189 0.103 1 359 34 34 LEU CG C 25.789 0.055 1 360 34 34 LEU CD1 C 23.099 0.073 2 361 34 34 LEU CD2 C 20.332 0.164 2 362 34 34 LEU N N 118.663 0.034 1 363 35 35 GLN H H 7.973 0.005 1 364 35 35 GLN HA H 3.368 0.007 1 365 35 35 GLN HB2 H 2.224 0.010 2 366 35 35 GLN HB3 H 1.851 0.005 2 367 35 35 GLN HG2 H 2.573 0.009 2 368 35 35 GLN HG3 H 2.360 0.007 2 369 35 35 GLN C C 177.016 0.078 1 370 35 35 GLN CA C 57.907 0.068 1 371 35 35 GLN CB C 26.501 0.145 1 372 35 35 GLN CG C 32.760 0.084 1 373 35 35 GLN N N 117.731 0.028 1 374 36 36 THR H H 8.005 0.005 1 375 36 36 THR HA H 4.204 0.009 1 376 36 36 THR HB H 3.936 0.010 1 377 36 36 THR HG2 H 1.169 0.005 1 378 36 36 THR C C 172.652 0.017 1 379 36 36 THR CA C 67.617 0.015 1 380 36 36 THR CB C 63.521 0.047 1 381 36 36 THR CG2 C 19.490 0.158 1 382 36 36 THR N N 114.193 0.029 1 383 37 37 LYS H H 7.337 0.020 1 384 37 37 LYS HA H 4.337 0.009 1 385 37 37 LYS HB2 H 1.374 0.012 2 386 37 37 LYS HB3 H 2.040 0.008 2 387 37 37 LYS HG2 H 0.766 0.010 2 388 37 37 LYS HG3 H 0.766 0.010 2 389 37 37 LYS HD2 H 1.204 0.012 2 390 37 37 LYS HD3 H 1.370 0.006 2 391 37 37 LYS HE2 H 2.555 0.017 2 392 37 37 LYS HE3 H 2.759 0.004 2 393 37 37 LYS C C 173.688 0.094 1 394 37 37 LYS CA C 50.910 0.120 1 395 37 37 LYS CB C 28.557 0.180 1 396 37 37 LYS CG C 21.579 0.059 1 397 37 37 LYS CD C 25.466 0.098 1 398 37 37 LYS CE C 40.652 0.093 1 399 37 37 LYS N N 117.440 0.013 1 400 38 38 ASN H H 7.618 0.012 1 401 38 38 ASN HA H 3.501 0.005 1 402 38 38 ASN HB2 H 2.866 0.005 2 403 38 38 ASN HB3 H 2.350 0.006 2 404 38 38 ASN C C 171.468 0.042 1 405 38 38 ASN CA C 52.836 0.175 1 406 38 38 ASN CB C 35.361 0.140 1 407 38 38 ASN N N 118.754 0.031 1 408 39 39 TYR H H 8.294 0.007 1 409 39 39 TYR HA H 3.288 0.010 1 410 39 39 TYR HB2 H 2.928 0.005 2 411 39 39 TYR HB3 H 2.928 0.005 2 412 39 39 TYR HD1 H 6.494 0.018 3 413 39 39 TYR HD2 H 6.494 0.018 3 414 39 39 TYR HE1 H 6.544 0.043 3 415 39 39 TYR HE2 H 6.544 0.043 3 416 39 39 TYR C C 170.161 0.010 1 417 39 39 TYR CA C 57.016 0.106 1 418 39 39 TYR CB C 33.028 0.200 1 419 39 39 TYR CD1 C 132.180 0.050 3 420 39 39 TYR CE1 C 118.196 0.049 3 421 39 39 TYR N N 107.599 0.029 1 422 40 40 ASP H H 6.920 0.006 1 423 40 40 ASP HA H 4.492 0.011 1 424 40 40 ASP HB2 H 2.366 0.010 2 425 40 40 ASP HB3 H 2.902 0.015 2 426 40 40 ASP C C 172.777 0.009 1 427 40 40 ASP CA C 51.503 0.205 1 428 40 40 ASP CB C 40.230 0.308 1 429 40 40 ASP N N 119.841 0.024 1 430 41 41 ILE H H 8.383 0.005 1 431 41 41 ILE HA H 3.320 0.006 1 432 41 41 ILE HB H 1.628 0.007 1 433 41 41 ILE HG12 H 0.975 0.012 2 434 41 41 ILE HG13 H 0.975 0.012 2 435 41 41 ILE HG2 H 0.776 0.009 1 436 41 41 ILE HD1 H 0.693 0.010 1 437 41 41 ILE C C 174.785 0.014 1 438 41 41 ILE CA C 63.305 0.099 1 439 41 41 ILE CB C 36.289 0.130 1 440 41 41 ILE CG1 C 26.511 0.110 1 441 41 41 ILE CG2 C 12.739 0.364 1 442 41 41 ILE CD1 C 14.998 0.034 1 443 41 41 ILE N N 126.792 0.024 1 444 42 42 GLY H H 8.191 0.021 1 445 42 42 GLY HA2 H 3.707 0.008 2 446 42 42 GLY HA3 H 3.265 0.013 2 447 42 42 GLY C C 172.198 0.010 1 448 42 42 GLY CA C 45.906 0.151 1 449 42 42 GLY N N 108.098 0.035 1 450 43 43 ALA H H 7.891 0.006 1 451 43 43 ALA HA H 4.029 0.012 1 452 43 43 ALA HB H 1.330 0.014 1 453 43 43 ALA C C 178.782 0.008 1 454 43 43 ALA CA C 52.476 0.101 1 455 43 43 ALA CB C 16.823 0.250 1 456 43 43 ALA N N 123.513 0.028 1 457 44 44 ALA H H 8.089 0.009 1 458 44 44 ALA HA H 3.649 0.007 1 459 44 44 ALA HB H 1.022 0.006 1 460 44 44 ALA C C 176.379 0.012 1 461 44 44 ALA CA C 54.090 0.122 1 462 44 44 ALA CB C 15.110 0.077 1 463 44 44 ALA N N 121.634 0.019 1 464 45 45 LEU H H 8.611 0.007 1 465 45 45 LEU HA H 3.675 0.008 1 466 45 45 LEU HB2 H 1.845 0.013 2 467 45 45 LEU HB3 H 1.221 0.008 2 468 45 45 LEU HG H 1.645 0.014 1 469 45 45 LEU HD1 H 0.575 0.014 1 470 45 45 LEU HD2 H 0.575 0.014 1 471 45 45 LEU C C 176.858 0.010 1 472 45 45 LEU CA C 56.184 0.071 1 473 45 45 LEU CB C 39.037 0.225 1 474 45 45 LEU CG C 24.885 0.259 1 475 45 45 LEU CD1 C 25.252 0.044 2 476 45 45 LEU N N 118.503 0.022 1 477 46 46 ASP H H 8.087 0.004 1 478 46 46 ASP HA H 4.286 0.008 1 479 46 46 ASP HB2 H 2.626 0.022 2 480 46 46 ASP HB3 H 2.703 0.027 2 481 46 46 ASP C C 175.189 0.038 1 482 46 46 ASP CA C 55.360 0.194 1 483 46 46 ASP CB C 37.955 0.235 1 484 46 46 ASP N N 119.712 0.033 1 485 47 47 THR H H 7.581 0.014 1 486 47 47 THR HA H 4.171 0.011 1 487 47 47 THR HB H 3.955 0.007 1 488 47 47 THR HG2 H 1.131 0.020 1 489 47 47 THR C C 173.577 0.012 1 490 47 47 THR CA C 67.465 0.033 1 491 47 47 THR CB C 65.159 1.190 1 492 47 47 THR CG2 C 19.969 0.091 1 493 47 47 THR N N 116.324 0.028 1 494 48 48 ILE H H 7.931 0.007 1 495 48 48 ILE HA H 3.611 0.018 1 496 48 48 ILE HB H 1.697 0.014 1 497 48 48 ILE HG12 H 1.042 0.014 2 498 48 48 ILE HG13 H 1.659 0.007 2 499 48 48 ILE HG2 H 0.474 0.007 1 500 48 48 ILE HD1 H 0.916 0.007 1 501 48 48 ILE C C 174.639 0.008 1 502 48 48 ILE CA C 62.933 0.220 1 503 48 48 ILE CB C 37.196 0.152 1 504 48 48 ILE CG1 C 27.517 0.056 1 505 48 48 ILE CG2 C 12.437 0.056 1 506 48 48 ILE CD1 C 15.615 0.075 1 507 48 48 ILE N N 122.853 0.020 1 508 49 49 GLN H H 7.936 0.008 1 509 49 49 GLN HA H 3.909 0.008 1 510 49 49 GLN HB2 H 1.948 0.013 2 511 49 49 GLN HB3 H 1.774 0.012 2 512 49 49 GLN HG2 H 1.966 0.003 2 513 49 49 GLN HG3 H 2.019 0.019 2 514 49 49 GLN C C 174.094 0.047 1 515 49 49 GLN CA C 55.694 0.276 1 516 49 49 GLN CB C 26.619 0.183 1 517 49 49 GLN CG C 31.369 0.126 1 518 49 49 GLN N N 119.037 0.034 1 519 50 50 TYR H H 7.852 0.004 1 520 50 50 TYR HA H 4.539 0.026 1 521 50 50 TYR HB2 H 2.858 0.020 2 522 50 50 TYR HB3 H 3.114 0.012 2 523 50 50 TYR HD1 H 7.057 0.006 3 524 50 50 TYR HD2 H 7.057 0.006 3 525 50 50 TYR HE1 H 6.676 0.005 3 526 50 50 TYR HE2 H 6.676 0.005 3 527 50 50 TYR C C 173.578 0.037 1 528 50 50 TYR CA C 56.662 0.190 1 529 50 50 TYR CB C 36.538 0.179 1 530 50 50 TYR CD1 C 133.183 0.005 3 531 50 50 TYR CE1 C 118.113 0.045 3 532 50 50 TYR N N 118.145 0.030 1 533 51 51 SER H H 7.843 0.004 1 534 51 51 SER HA H 4.317 0.007 1 535 51 51 SER HB2 H 3.782 0.010 2 536 51 51 SER HB3 H 3.782 0.010 2 537 51 51 SER C C 171.224 0.011 1 538 51 51 SER CA C 56.959 0.216 1 539 51 51 SER CB C 62.172 0.337 1 540 51 51 SER N N 115.717 0.024 1 541 52 52 LYS H H 8.030 0.004 1 542 52 52 LYS HA H 4.169 0.007 1 543 52 52 LYS HB2 H 1.681 0.011 2 544 52 52 LYS HB3 H 1.591 0.013 2 545 52 52 LYS HG2 H 1.253 0.011 2 546 52 52 LYS HG3 H 1.276 0.007 2 547 52 52 LYS HD2 H 1.504 0.005 2 548 52 52 LYS HD3 H 1.504 0.005 2 549 52 52 LYS HE2 H 2.802 0.003 2 550 52 52 LYS C C 172.719 0.032 1 551 52 52 LYS CA C 54.464 0.239 1 552 52 52 LYS CB C 30.954 0.154 1 553 52 52 LYS CG C 22.795 0.139 1 554 52 52 LYS CD C 27.133 0.124 1 555 52 52 LYS CE C 40.276 0.145 1 556 52 52 LYS N N 122.914 0.021 1 557 53 53 HIS H H 7.868 0.004 1 558 53 53 HIS HA H 4.236 0.014 1 559 53 53 HIS HB2 H 2.972 0.010 2 560 53 53 HIS HB3 H 2.839 0.007 2 561 53 53 HIS HD2 H 6.876 0.052 1 562 53 53 HIS C C 176.420 0.000 1 563 53 53 HIS CA C 55.404 0.025 1 564 53 53 HIS CB C 28.645 0.024 1 565 53 53 HIS CD2 C 119.820 0.097 1 566 53 53 HIS N N 125.249 0.024 1 stop_ save_