data_15591 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the ubiquitin associated (UBA) domain of p62 (SQSTM1). RDC refined ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Long Jed E. . 2 Layfield Robert . . 3 Searle Mark S. . stop_ _BMRB_accession_number 15591 _BMRB_flat_file_name bmr15591.str _Entry_type new _Submission_date 2007-12-12 _Accession_date 2007-12-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 RDCs 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "13C chemical shifts" 227 "15N chemical shifts" 53 "residual dipolar couplings" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB "complete entry citation" 2008-01-02 original author "original release" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Ubiquitin recognition by the ubiquitin-associated domain of p62 involves a novel conformational switch ; _Citation_status published _Citation_type journal _PubMed_ID 18083707 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Long Jed E. . 2 Gallagher Thomas R. . 3 Cavey James R. . 4 Sheppard Paul W. . 5 Ralston Stuart H. . 6 Layfield Robert . . 7 Searle Mark S. . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 283 _Journal_issue 9 _Journal_CSD ? _Page_first 5427 _Page_last 5440 _Year 2008 loop_ _Keyword "ubiquitin binding" "helical bundle" rearrangement stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name P62_UBA loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5747.476 _Mol_thiol_state "not present" loop_ _Biological_function "signalling scaffold" "NFkB signalling" stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GSPPEADPRLIESLSQMLSM GFSDEGGWLTRLLQTKNYDI GAALDTIQYSKH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 PRO 5 GLU 6 ALA 7 ASP 8 PRO 9 ARG 10 LEU 11 ILE 12 GLU 13 SER 14 LEU 15 SER 16 GLN 17 MET 18 LEU 19 SER 20 MET 21 GLY 22 PHE 23 SER 24 ASP 25 GLU 26 GLY 27 GLY 28 TRP 29 LEU 30 THR 31 ARG 32 LEU 33 LEU 34 GLN 35 THR 36 LYS 37 ASN 38 TYR 39 ASP 40 ILE 41 GLY 42 ALA 43 ALA 44 LEU 45 ASP 46 THR 47 ILE 48 GLN 49 TYR 50 SER 51 LYS 52 HIS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 15592 entity 100.00 52 100.00 100.00 1.46e-22 PDB 1Q02 "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" 100.00 52 100.00 100.00 1.46e-22 PDB 2JY7 "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1). Rdc Refined" 100.00 52 100.00 100.00 1.46e-22 PDB 2JY8 "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1) In Complex With Ubiquitin. Rdc Refined" 100.00 52 100.00 100.00 1.46e-22 PDB 2K0B "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" 100.00 52 100.00 100.00 1.46e-22 DBJ BAC26183 "unnamed protein product [Mus musculus]" 92.31 404 100.00 100.00 2.87e-20 DBJ BAG35358 "unnamed protein product [Homo sapiens]" 96.15 440 100.00 100.00 7.29e-22 DBJ BAG53577 "unnamed protein product [Homo sapiens]" 96.15 356 100.00 100.00 8.41e-22 DBJ BAG65614 "unnamed protein product [Homo sapiens]" 96.15 296 100.00 100.00 7.73e-22 EMBL CAA69642 "PKC-zeta-interacting protein (ZIP) [Rattus norvegicus]" 96.15 439 100.00 100.00 8.06e-22 EMBL CAH90955 "hypothetical protein [Pongo abelii]" 96.15 440 98.00 98.00 2.00e-20 EMBL CAI25117 "sequestosome 1 [Mus musculus]" 92.31 404 100.00 100.00 2.87e-20 EMBL CAI25118 "sequestosome 1 [Mus musculus]" 96.15 442 100.00 100.00 8.06e-22 GenBank AAA93299 p60 96.15 440 100.00 100.00 7.36e-22 GenBank AAB02908 STONE14 96.15 442 100.00 100.00 8.06e-22 GenBank AAB17127 unknown 96.15 442 100.00 100.00 8.06e-22 GenBank AAC50535 "phosphotyrosine independent ligand p62B for the Lck SH2 domain B-cell isoform" 96.15 420 100.00 100.00 7.93e-22 GenBank AAC52070 "phosphotyrosine independent ligand for the Lck SH2 domain p62 [Homo sapiens]" 96.15 440 100.00 100.00 7.29e-22 REF NP_003891 "sequestosome 1 [Homo sapiens]" 96.15 440 100.00 100.00 7.29e-22 REF NP_035148 "sequestosome 1 [Mus musculus]" 96.15 442 100.00 100.00 8.06e-22 REF NP_787037 "sequestosome 1 isoform 1 [Rattus norvegicus]" 96.15 439 100.00 100.00 8.06e-22 REF NP_788814 "sequestosome 1 [Bos taurus]" 96.15 440 100.00 100.00 8.06e-22 REF XP_001102072 "PREDICTED: similar to sequestosome 1 isoform 1 [Macaca mulatta]" 96.15 355 100.00 100.00 9.14e-22 SWISS-PROT O08623 "Sequestosome-1 (Ubiquitin-binding protein p62) (Protein kinase C-zeta-interacting protein) (PKC-zeta-interacting protein)" 96.15 439 100.00 100.00 8.06e-22 SWISS-PROT Q13501 "Sequestosome-1 (Phosphotyrosine-independent ligand for the Lck SH2 domain of 62 kDa) (Ubiquitin-binding protein p62) (EBI3-associated protein of 60 kDa) (p60) (EBIAP)" 96.15 440 100.00 100.00 7.29e-22 SWISS-PROT Q5RBA5 "Sequestosome-1 (Ubiquitin-binding protein p62)" 96.15 440 98.00 98.00 2.00e-20 SWISS-PROT Q64337 "Sequestosome-1 (Ubiquitin-binding protein p62) (STONE14)" 96.15 442 100.00 100.00 8.06e-22 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 ? 9606 Eukaryota Metazoa Homo sapiens SQSTM1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity "recombinant technology" ? Escherichia coli BL21 (DE3) pGEX-4T-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-100% 13C; U-100% 15N]" "potassium phosphate" 50 mM "natural abundance" "sodium chloride" 50 mM "natural abundance" "sodium azide" 0.04 % "natural abundance" D2O 10 % "[U-100% 2H]" H2O 90 % ? stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type gel _Details "5% Polyacrylamide gel" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-100% 15N]" "potassium phosphate" 50 mM "natural abundance" "sodium chloride" 50 mM "natural abundance" "sodium azide" 0.04 % "natural abundance" D2O 10 % "[U-100% 2H]" H2O 90 % ? stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-100% 15N]" "potassium phosphate" 50 mM "natural abundance" "sodium chloride" 50 mM "natural abundance" "sodium azide" 0.04 % "natural abundance" D2O 10 % "[U-100% 2H]" H2O 90 % ? stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.14 loop_ _Vendor _Address _Electronic_address "Schwieters, Kuszewski, Tjandra and Clore" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address "Bruker Biospin" ? ? stop_ loop_ _Task collection processing stop_ save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 1.0.10 loop_ _Vendor _Address _Electronic_address CCPN ? ? stop_ loop_ _Task "peak picking" "data analysis" "chemical shift assignment" stop_ save_ save_TALOS _Saveframe_category software _Name TALOS loop_ _Vendor _Address _Electronic_address "Cornilescu, Delaglio and Bax" ? ? stop_ loop_ _Task "geometry optimization" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 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_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N TOCSY" _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_2 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CA)CO" _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC-IPAP_11 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC-IPAP" _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 ? K pH 7 ? pH pressure 1 ? atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $CcpNMR stop_ loop_ _Experiment_label "2D 1H-15N HSQC" "3D 1H-15N TOCSY" "3D 1H-15N NOESY" "2D 1H-13C HSQC" "3D HNCACB" "3D CBCA(CO)NH" "3D HCCH-TOCSY" "3D 1H-13C NOESY" "3D HNCO" "3D HN(CA)CO" 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 entity loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 GLY HA2 H 3.867 0.000 1 2 1 GLY CA C 43.484 0.000 1 3 2 SER HA H 4.826 0.002 1 4 2 SER HB2 H 3.794 0.032 2 5 2 SER HB3 H 3.906 0.002 2 6 2 SER CA C 56.688 0.031 1 7 2 SER CB C 62.999 0.024 1 8 3 PRO HA H 4.749 0.007 1 9 3 PRO HB2 H 1.970 0.014 2 10 3 PRO HB3 H 2.381 0.018 2 11 3 PRO HD2 H 3.828 0.008 2 12 3 PRO HD3 H 3.950 0.004 2 13 3 PRO HG2 H 2.060 0.009 1 14 3 PRO CA C 61.476 0.067 1 15 3 PRO CB C 31.354 0.581 1 16 3 PRO CD C 50.894 0.171 1 17 3 PRO CG C 27.314 0.275 1 18 4 PRO HA H 4.416 0.006 1 19 4 PRO HB2 H 1.943 0.010 2 20 4 PRO HB3 H 2.342 0.032 2 21 4 PRO HD2 H 3.739 0.028 2 22 4 PRO HD3 H 3.883 0.006 2 23 4 PRO HG2 H 2.061 0.003 1 24 4 PRO C C 177.171 0.000 1 25 4 PRO CA C 63.211 0.136 1 26 4 PRO CB C 31.682 0.366 1 27 4 PRO CD C 50.338 0.285 1 28 4 PRO CG C 27.249 0.096 1 29 5 GLU H H 8.571 0.005 1 30 5 GLU HA H 4.209 0.002 1 31 5 GLU HB2 H 1.942 0.006 2 32 5 GLU HB3 H 2.039 0.009 2 33 5 GLU HG2 H 2.288 0.009 1 34 5 GLU C C 176.172 0.113 1 35 5 GLU CA C 56.520 0.076 1 36 5 GLU CB C 29.828 0.171 1 37 5 GLU CG C 36.220 0.000 1 38 5 GLU N N 120.167 0.092 1 39 6 ALA H H 8.151 0.009 1 40 6 ALA HA H 4.301 0.003 1 41 6 ALA HB H 1.325 0.008 1 42 6 ALA C C 176.743 0.189 1 43 6 ALA CA C 51.482 0.144 1 44 6 ALA CB C 19.509 0.240 1 45 6 ALA N N 124.437 0.077 1 46 7 ASP H H 8.298 0.013 1 47 7 ASP HA H 4.736 0.008 1 48 7 ASP HB2 H 2.594 0.008 1 49 7 ASP C C 175.962 0.000 1 50 7 ASP CA C 51.861 0.135 1 51 7 ASP CB C 42.560 0.232 1 52 7 ASP N N 123.102 0.066 1 53 8 PRO HA H 4.215 0.005 1 54 8 PRO HB2 H 1.962 0.012 2 55 8 PRO HB3 H 2.384 0.011 2 56 8 PRO HD2 H 3.691 0.007 2 57 8 PRO HD3 H 3.823 0.006 2 58 8 PRO HG2 H 2.059 0.008 1 59 8 PRO C C 178.810 0.000 1 60 8 PRO CA C 64.888 0.111 1 61 8 PRO CB C 31.863 0.211 1 62 8 PRO CD C 50.751 0.226 1 63 8 PRO CG C 27.513 0.112 1 64 9 ARG H H 8.742 0.010 1 65 9 ARG HA H 4.004 0.005 1 66 9 ARG HB2 H 1.097 0.014 2 67 9 ARG HB3 H 1.402 0.011 2 68 9 ARG HD2 H 3.128 0.029 2 69 9 ARG HD3 H 3.288 0.002 2 70 9 ARG HE H 7.502 0.001 1 71 9 ARG HG2 H 1.636 0.015 1 72 9 ARG C C 180.053 0.226 1 73 9 ARG CA C 58.086 0.016 1 74 9 ARG CB C 29.791 0.180 1 75 9 ARG CD C 43.371 0.302 1 76 9 ARG CG C 26.510 0.260 1 77 9 ARG N N 117.067 0.065 1 78 9 ARG NE N 124.722 0.041 1 79 10 LEU H H 7.290 0.007 1 80 10 LEU HA H 3.885 0.011 1 81 10 LEU HB2 H 1.505 0.007 2 82 10 LEU HB3 H 2.062 0.003 2 83 10 LEU HD1 H 1.078 0.023 2 84 10 LEU HD2 H 1.095 0.010 2 85 10 LEU HG H 1.590 0.017 1 86 10 LEU C C 177.150 0.000 1 87 10 LEU CA C 57.535 0.208 1 88 10 LEU CB C 40.286 0.139 1 89 10 LEU CD1 C 23.128 0.194 2 90 10 LEU CD2 C 25.997 0.237 2 91 10 LEU CG C 27.483 0.162 1 92 10 LEU N N 121.269 0.098 1 93 11 ILE H H 7.418 0.006 1 94 11 ILE HA H 3.588 0.010 1 95 11 ILE HB H 1.883 0.008 1 96 11 ILE HD1 H 0.783 0.011 1 97 11 ILE HG12 H 1.252 0.013 2 98 11 ILE HG13 H 1.489 0.007 2 99 11 ILE HG2 H 0.913 0.010 1 100 11 ILE C C 179.506 0.260 1 101 11 ILE CA C 64.085 0.046 1 102 11 ILE CB C 37.269 0.197 1 103 11 ILE CD1 C 11.587 0.067 1 104 11 ILE CG1 C 28.306 0.298 1 105 11 ILE CG2 C 16.964 0.059 1 106 11 ILE N N 117.340 0.099 1 107 12 GLU H H 7.896 0.005 1 108 12 GLU HA H 4.141 0.006 1 109 12 GLU HB2 H 2.026 0.010 2 110 12 GLU HB3 H 2.067 0.023 2 111 12 GLU HG2 H 2.298 0.007 1 112 12 GLU C C 179.262 0.253 1 113 12 GLU CA C 59.180 0.145 1 114 12 GLU CB C 29.752 0.273 1 115 12 GLU CG C 35.763 0.120 1 116 12 GLU N N 119.142 0.098 1 117 13 SER H H 7.939 0.002 1 118 13 SER HA H 4.259 0.004 1 119 13 SER HB2 H 3.877 0.018 2 120 13 SER HB3 H 3.988 0.027 2 121 13 SER C C 176.629 0.000 1 122 13 SER CA C 62.367 0.201 1 123 13 SER CB C 62.910 0.170 1 124 13 SER N N 116.264 0.051 1 125 14 LEU H H 8.922 0.003 1 126 14 LEU HA H 3.727 0.006 1 127 14 LEU HB2 H 1.468 0.006 2 128 14 LEU HB3 H 1.667 0.007 2 129 14 LEU HD1 H 0.627 0.020 2 130 14 LEU HD2 H 0.667 0.023 2 131 14 LEU HG H 1.460 0.011 1 132 14 LEU C C 179.308 0.000 1 133 14 LEU CA C 58.320 0.074 1 134 14 LEU CB C 42.068 0.074 1 135 14 LEU CD1 C 24.188 0.043 2 136 14 LEU CD2 C 24.619 0.000 2 137 14 LEU CG C 26.852 0.131 1 138 14 LEU N N 124.137 0.076 1 139 15 SER H H 7.958 0.005 1 140 15 SER HA H 4.147 0.006 1 141 15 SER HB2 H 4.051 0.008 1 142 15 SER C C 177.814 0.000 1 143 15 SER CA C 62.106 0.230 1 144 15 SER CB C 62.504 0.064 1 145 15 SER N N 113.682 0.103 1 146 16 GLN H H 7.834 0.004 1 147 16 GLN HA H 4.159 0.009 1 148 16 GLN HB2 H 2.093 0.009 2 149 16 GLN HB3 H 2.272 0.013 2 150 16 GLN HE21 H 6.804 0.001 1 151 16 GLN HE22 H 7.443 0.004 1 152 16 GLN HG2 H 2.427 0.006 2 153 16 GLN HG3 H 2.555 0.005 2 154 16 GLN C C 179.974 0.167 1 155 16 GLN CA C 59.027 0.147 1 156 16 GLN CB C 28.304 0.164 1 157 16 GLN CG C 32.712 0.054 1 158 16 GLN N N 120.928 0.061 1 159 16 GLN NE2 N 111.086 0.084 1 160 17 MET H H 8.176 0.004 1 161 17 MET HA H 4.457 0.007 1 162 17 MET HB2 H 1.937 0.005 2 163 17 MET HB3 H 2.099 0.006 2 164 17 MET HE H 1.195 0.008 1 165 17 MET HG2 H 2.458 0.023 2 166 17 MET HG3 H 2.551 0.006 2 167 17 MET C C 179.920 0.255 1 168 17 MET CA C 58.879 0.253 1 169 17 MET CB C 31.861 0.132 1 170 17 MET CE C 16.757 0.082 1 171 17 MET CG C 32.074 0.159 1 172 17 MET N N 118.418 0.054 1 173 18 LEU H H 9.066 0.006 1 174 18 LEU HA H 4.566 0.005 1 175 18 LEU HB2 H 1.785 0.027 2 176 18 LEU HB3 H 1.843 0.022 2 177 18 LEU HD1 H 0.840 0.008 2 178 18 LEU HD2 H 0.851 0.008 2 179 18 LEU HG H 1.800 0.008 1 180 18 LEU C C 182.335 0.000 1 181 18 LEU CA C 58.059 0.222 1 182 18 LEU CB C 40.553 0.192 1 183 18 LEU CD1 C 24.063 0.082 2 184 18 LEU CD2 C 24.077 0.000 2 185 18 LEU CG C 27.472 0.135 1 186 18 LEU N N 124.499 0.083 1 187 19 SER H H 7.849 0.004 1 188 19 SER HA H 4.380 0.008 1 189 19 SER HB2 H 4.094 0.018 1 190 19 SER C C 175.295 0.000 1 191 19 SER CA C 61.417 0.073 1 192 19 SER CB C 63.115 0.248 1 193 19 SER N N 116.388 0.134 1 194 20 MET H H 7.468 0.006 1 195 20 MET HA H 4.484 0.014 1 196 20 MET HB2 H 2.476 0.020 2 197 20 MET HB3 H 2.546 0.016 2 198 20 MET HE H 2.143 0.011 1 199 20 MET HG2 H 2.706 0.011 2 200 20 MET HG3 H 2.886 0.011 2 201 20 MET C C 176.012 0.108 1 202 20 MET CA C 56.235 0.240 1 203 20 MET CB C 34.060 0.352 1 204 20 MET CE C 17.480 0.000 1 205 20 MET CG C 32.345 0.211 1 206 20 MET N N 118.770 0.098 1 207 21 GLY H H 7.953 0.004 1 208 21 GLY HA2 H 3.720 0.008 2 209 21 GLY HA3 H 4.202 0.007 2 210 21 GLY C C 174.523 0.000 1 211 21 GLY CA C 44.990 0.096 1 212 21 GLY N N 106.010 0.088 1 213 22 PHE H H 7.552 0.006 1 214 22 PHE HA H 5.045 0.011 1 215 22 PHE HB2 H 2.598 0.009 2 216 22 PHE HB3 H 3.211 0.007 2 217 22 PHE HD1 H 7.680 0.011 3 218 22 PHE HD2 H 7.680 0.011 3 219 22 PHE HE1 H 7.126 0.007 3 220 22 PHE HE2 H 7.126 0.007 3 221 22 PHE HZ H 6.456 0.009 1 222 22 PHE C C 173.375 0.000 1 223 22 PHE CA C 58.204 0.110 1 224 22 PHE CB C 40.218 0.204 1 225 22 PHE CD1 C 131.648 0.080 3 226 22 PHE CD2 C 131.648 0.080 3 227 22 PHE CE1 C 131.495 0.291 3 228 22 PHE CE2 C 131.495 0.291 3 229 22 PHE CZ C 130.294 0.190 1 230 22 PHE N N 118.431 0.070 1 231 23 SER H H 8.506 0.007 1 232 23 SER HA H 4.559 0.009 1 233 23 SER HB2 H 4.010 0.005 2 234 23 SER HB3 H 4.122 0.012 2 235 23 SER C C 171.767 0.135 1 236 23 SER CA C 56.830 0.181 1 237 23 SER CB C 64.931 0.094 1 238 23 SER N N 114.987 0.104 1 239 24 ASP H H 8.456 0.007 1 240 24 ASP HA H 4.825 0.011 1 241 24 ASP HB2 H 1.873 0.010 2 242 24 ASP HB3 H 2.609 0.013 2 243 24 ASP C C 178.183 0.232 1 244 24 ASP CA C 52.217 0.370 1 245 24 ASP CB C 42.107 0.186 1 246 24 ASP N N 118.581 0.060 1 247 25 GLU H H 9.124 0.027 1 248 25 GLU HA H 4.220 0.014 1 249 25 GLU HB2 H 2.142 0.014 2 250 25 GLU HB3 H 2.156 0.008 2 251 25 GLU HG2 H 2.415 0.020 2 252 25 GLU HG3 H 2.434 0.013 2 253 25 GLU C C 178.380 0.158 1 254 25 GLU CA C 58.209 0.054 1 255 25 GLU CB C 29.094 0.252 1 256 25 GLU CG C 35.990 0.382 1 257 25 GLU N N 124.770 0.064 1 258 26 GLY H H 8.999 0.007 1 259 26 GLY HA2 H 3.854 0.009 2 260 26 GLY HA3 H 4.414 0.018 2 261 26 GLY C C 175.532 0.120 1 262 26 GLY CA C 45.977 0.175 1 263 26 GLY N N 112.650 0.057 1 264 27 GLY H H 8.334 0.003 1 265 27 GLY HA2 H 4.009 0.022 2 266 27 GLY HA3 H 4.223 0.028 2 267 27 GLY C C 177.596 0.027 1 268 27 GLY CA C 46.400 0.069 1 269 27 GLY N N 106.772 0.141 1 270 28 TRP H H 7.325 0.004 1 271 28 TRP HA H 4.158 0.011 1 272 28 TRP HB2 H 2.938 0.008 2 273 28 TRP HB3 H 4.121 0.012 2 274 28 TRP HD1 H 8.550 0.011 1 275 28 TRP HE1 H 10.157 0.011 1 276 28 TRP HE3 H 7.655 0.009 1 277 28 TRP HH2 H 6.805 0.010 1 278 28 TRP HZ2 H 7.646 0.007 1 279 28 TRP HZ3 H 6.591 0.017 1 280 28 TRP C C 174.457 0.018 1 281 28 TRP CA C 60.276 0.127 1 282 28 TRP CB C 27.977 0.133 1 283 28 TRP CD1 C 128.139 0.162 1 284 28 TRP CE3 C 120.642 0.203 1 285 28 TRP CH2 C 123.260 0.233 1 286 28 TRP CZ2 C 115.336 0.119 1 287 28 TRP CZ3 C 121.371 0.410 1 288 28 TRP N N 120.213 0.097 1 289 28 TRP NE1 N 132.141 0.072 1 290 29 LEU H H 6.946 0.004 1 291 29 LEU HA H 3.229 0.005 1 292 29 LEU HB2 H -0.719 0.016 2 293 29 LEU HB3 H 0.958 0.024 2 294 29 LEU HD1 H 0.322 0.013 2 295 29 LEU HD2 H 0.857 0.013 2 296 29 LEU HG H 0.269 0.006 1 297 29 LEU C C 179.216 0.000 1 298 29 LEU CA C 56.385 0.091 1 299 29 LEU CB C 39.374 0.198 1 300 29 LEU CD1 C 26.126 0.166 2 301 29 LEU CD2 C 25.968 0.000 2 302 29 LEU CG C 22.074 0.057 1 303 29 LEU N N 128.340 0.108 1 304 30 THR H H 8.858 0.007 1 305 30 THR HA H 3.507 0.005 1 306 30 THR HB H 4.047 0.010 1 307 30 THR HG2 H 1.113 0.007 1 308 30 THR C C 176.055 0.000 1 309 30 THR CA C 68.968 0.203 1 310 30 THR CB C 67.660 0.281 1 311 30 THR CG2 C 21.190 0.127 1 312 30 THR N N 121.036 0.059 1 313 31 ARG H H 7.701 0.007 1 314 31 ARG HA H 4.242 0.006 1 315 31 ARG HB2 H 1.979 0.008 2 316 31 ARG HB3 H 2.133 0.008 2 317 31 ARG HD2 H 3.351 0.008 1 318 31 ARG HG2 H 1.631 0.008 1 319 31 ARG C C 179.335 0.103 1 320 31 ARG CA C 58.197 0.099 1 321 31 ARG CB C 29.751 0.280 1 322 31 ARG CD C 42.623 0.117 1 323 31 ARG CG C 26.722 0.284 1 324 31 ARG N N 118.178 0.129 1 325 32 LEU H H 8.297 0.009 1 326 32 LEU HA H 3.959 0.007 1 327 32 LEU HB2 H 1.385 0.028 2 328 32 LEU HB3 H 1.843 0.012 2 329 32 LEU HD1 H 0.174 0.010 2 330 32 LEU HD2 H 0.347 0.015 2 331 32 LEU HG H 0.899 0.028 1 332 32 LEU C C 178.217 0.148 1 333 32 LEU CA C 58.289 0.068 1 334 32 LEU CB C 40.971 0.110 1 335 32 LEU CD1 C 21.909 0.053 2 336 32 LEU CD2 C 26.088 0.156 2 337 32 LEU CG C 27.127 0.113 1 338 32 LEU N N 123.069 0.083 1 339 33 LEU H H 8.802 0.005 1 340 33 LEU HA H 3.482 0.008 1 341 33 LEU HB2 H 1.005 0.021 2 342 33 LEU HB3 H 1.904 0.007 2 343 33 LEU HD1 H 0.515 0.013 2 344 33 LEU HD2 H 0.608 0.017 2 345 33 LEU HG H 1.391 0.014 1 346 33 LEU C C 179.626 0.000 1 347 33 LEU CA C 58.200 0.094 1 348 33 LEU CB C 41.885 0.152 1 349 33 LEU CD1 C 22.072 0.090 2 350 33 LEU CD2 C 25.104 0.164 2 351 33 LEU CG C 27.202 0.190 1 352 33 LEU N N 117.854 0.081 1 353 34 GLN H H 8.507 0.003 1 354 34 GLN HA H 3.426 0.007 1 355 34 GLN HB2 H 1.967 0.010 2 356 34 GLN HB3 H 2.378 0.010 2 357 34 GLN HE21 H 6.938 0.035 1 358 34 GLN HE22 H 7.383 0.017 1 359 34 GLN HG2 H 2.545 0.007 2 360 34 GLN HG3 H 2.727 0.011 2 361 34 GLN C C 180.096 0.000 1 362 34 GLN CA C 59.406 0.128 1 363 34 GLN CB C 28.137 0.258 1 364 34 GLN CG C 34.341 0.191 1 365 34 GLN N N 118.030 0.076 1 366 34 GLN NE2 N 110.850 0.088 1 367 35 THR H H 8.045 0.005 1 368 35 THR HA H 4.021 0.008 1 369 35 THR HB H 4.350 0.003 1 370 35 THR HG2 H 1.311 0.008 1 371 35 THR C C 175.497 0.236 1 372 35 THR CA C 66.116 0.135 1 373 35 THR CB C 69.052 0.050 1 374 35 THR CG2 C 20.585 0.264 1 375 35 THR N N 116.320 0.068 1 376 36 LYS H H 7.427 0.005 1 377 36 LYS HA H 4.470 0.004 1 378 36 LYS HB2 H 1.511 0.009 2 379 36 LYS HB3 H 2.188 0.012 2 380 36 LYS HD2 H 1.379 0.012 2 381 36 LYS HD3 H 1.514 0.014 2 382 36 LYS HE2 H 2.567 0.006 2 383 36 LYS HE3 H 2.931 0.010 2 384 36 LYS HG2 H 0.892 0.017 1 385 36 LYS C C 176.278 0.094 1 386 36 LYS CA C 52.536 0.228 1 387 36 LYS CB C 29.933 0.273 1 388 36 LYS CD C 27.293 0.305 1 389 36 LYS CE C 42.069 0.051 1 390 36 LYS CG C 23.598 0.261 1 391 36 LYS N N 117.159 0.096 1 392 37 ASN H H 7.714 0.003 1 393 37 ASN HA H 3.725 0.005 1 394 37 ASN HB2 H 2.562 0.008 2 395 37 ASN HB3 H 3.050 0.006 2 396 37 ASN HD21 H 6.852 0.001 1 397 37 ASN HD22 H 7.565 0.005 1 398 37 ASN C C 174.334 0.085 1 399 37 ASN CA C 54.652 0.233 1 400 37 ASN CB C 37.196 0.180 1 401 37 ASN N N 118.722 0.121 1 402 37 ASN ND2 N 112.118 0.037 1 403 38 TYR H H 8.496 0.004 1 404 38 TYR HA H 3.401 0.007 1 405 38 TYR HB2 H 3.086 0.008 2 406 38 TYR HB3 H 3.098 0.006 2 407 38 TYR HD1 H 6.674 0.013 3 408 38 TYR HD2 H 6.674 0.013 3 409 38 TYR HE1 H 6.712 0.006 3 410 38 TYR HE2 H 6.712 0.006 3 411 38 TYR C C 173.110 0.199 1 412 38 TYR CA C 58.965 0.175 1 413 38 TYR CB C 34.822 0.152 1 414 38 TYR CD1 C 132.530 0.157 3 415 38 TYR CD2 C 132.530 0.157 3 416 38 TYR CE1 C 118.135 0.161 3 417 38 TYR CE2 C 118.135 0.161 3 418 38 TYR N N 107.424 0.119 1 419 39 ASP H H 7.105 0.006 1 420 39 ASP HA H 4.657 0.004 1 421 39 ASP HB2 H 2.529 0.002 2 422 39 ASP HB3 H 3.072 0.004 2 423 39 ASP C C 175.825 0.176 1 424 39 ASP CA C 53.162 0.188 1 425 39 ASP CB C 41.804 0.111 1 426 39 ASP N N 119.972 0.093 1 427 40 ILE H H 8.453 0.009 1 428 40 ILE HA H 3.483 0.009 1 429 40 ILE HB H 1.839 0.007 1 430 40 ILE HD1 H 0.881 0.006 1 431 40 ILE HG12 H 1.173 0.021 2 432 40 ILE HG13 H 1.620 0.017 2 433 40 ILE HG2 H 0.890 0.004 1 434 40 ILE C C 177.707 0.301 1 435 40 ILE CA C 64.522 0.114 1 436 40 ILE CB C 37.741 0.177 1 437 40 ILE CD1 C 13.679 0.223 1 438 40 ILE CG1 C 28.272 0.408 1 439 40 ILE CG2 C 17.248 0.480 1 440 40 ILE N N 127.273 0.102 1 441 41 GLY H H 8.188 0.007 1 442 41 GLY HA2 H 3.693 0.008 2 443 41 GLY HA3 H 3.925 0.008 2 444 41 GLY C C 176.818 0.286 1 445 41 GLY CA C 47.360 0.127 1 446 41 GLY N N 107.627 0.112 1 447 42 ALA H H 8.053 0.003 1 448 42 ALA HA H 4.282 0.005 1 449 42 ALA HB H 1.496 0.007 1 450 42 ALA C C 181.824 0.340 1 451 42 ALA CA C 54.002 0.148 1 452 42 ALA CB C 18.441 0.206 1 453 42 ALA N N 124.159 0.110 1 454 43 ALA H H 8.265 0.004 1 455 43 ALA HA H 3.651 0.005 1 456 43 ALA HB H 1.136 0.007 1 457 43 ALA C C 178.537 0.000 1 458 43 ALA CA C 55.937 0.244 1 459 43 ALA CB C 17.149 0.325 1 460 43 ALA N N 123.552 0.124 1 461 44 LEU H H 8.651 0.009 1 462 44 LEU HA H 3.928 0.015 1 463 44 LEU HB2 H 1.577 0.011 2 464 44 LEU HB3 H 2.058 0.004 2 465 44 LEU HD1 H 0.453 0.010 2 466 44 LEU HD2 H 0.823 0.017 2 467 44 LEU HG H 1.887 0.005 1 468 44 LEU C C 179.422 0.000 1 469 44 LEU CA C 57.403 0.187 1 470 44 LEU CB C 40.626 0.204 1 471 44 LEU CD1 C 22.256 0.069 2 472 44 LEU CD2 C 25.688 0.096 2 473 44 LEU CG C 26.076 0.214 1 474 44 LEU N N 116.856 0.053 1 475 45 ASP H H 8.065 0.006 1 476 45 ASP HA H 4.571 0.005 1 477 45 ASP HB2 H 2.763 0.039 2 478 45 ASP HB3 H 2.848 0.025 2 479 45 ASP C C 180.665 0.000 1 480 45 ASP CA C 57.218 0.189 1 481 45 ASP CB C 40.536 0.101 1 482 45 ASP N N 118.683 0.092 1 483 46 THR H H 7.970 0.004 1 484 46 THR HA H 4.074 0.012 1 485 46 THR HB H 4.245 0.004 1 486 46 THR HG2 H 1.271 0.017 1 487 46 THR C C 175.947 0.148 1 488 46 THR CA C 67.480 0.125 1 489 46 THR CB C 68.727 0.162 1 490 46 THR CG2 C 21.995 0.154 1 491 46 THR N N 119.655 0.064 1 492 47 ILE H H 7.326 0.003 1 493 47 ILE HA H 4.759 0.004 1 494 47 ILE HB H 2.548 0.009 1 495 47 ILE HD1 H 0.702 0.005 1 496 47 ILE HG12 H 1.558 0.011 2 497 47 ILE HG13 H 1.587 0.024 2 498 47 ILE HG2 H 0.553 0.006 1 499 47 ILE C C 174.272 0.400 1 500 47 ILE CA C 61.807 0.099 1 501 47 ILE CB C 36.976 0.194 1 502 47 ILE CD1 C 14.845 0.068 1 503 47 ILE CG1 C 26.610 0.132 1 504 47 ILE CG2 C 18.206 0.109 1 505 47 ILE N N 110.755 0.116 1 506 48 GLN H H 7.856 0.003 1 507 48 GLN HA H 4.032 0.005 1 508 48 GLN HB2 H 2.374 0.007 2 509 48 GLN HB3 H 2.587 0.011 2 510 48 GLN HE21 H 4.541 0.004 1 511 48 GLN HE22 H 6.204 0.003 1 512 48 GLN HG2 H 2.006 0.020 2 513 48 GLN HG3 H 2.075 0.001 2 514 48 GLN C C 174.955 0.000 1 515 48 GLN CA C 57.094 0.339 1 516 48 GLN CB C 26.066 0.225 1 517 48 GLN CG C 34.760 0.105 1 518 48 GLN N N 115.695 0.148 1 519 48 GLN NE2 N 107.602 0.193 1 520 49 TYR H H 8.447 0.007 1 521 49 TYR HA H 4.875 0.019 1 522 49 TYR HB2 H 2.913 0.007 2 523 49 TYR HB3 H 3.217 0.006 2 524 49 TYR HD1 H 7.318 0.008 3 525 49 TYR HD2 H 7.318 0.008 3 526 49 TYR HE1 H 6.897 0.006 3 527 49 TYR HE2 H 6.897 0.006 3 528 49 TYR C C 176.516 0.000 1 529 49 TYR CA C 59.081 0.193 1 530 49 TYR CB C 40.160 0.109 1 531 49 TYR CD1 C 133.646 0.202 3 532 49 TYR CD2 C 133.646 0.202 3 533 49 TYR CE1 C 118.226 0.139 3 534 49 TYR CE2 C 118.226 0.139 3 535 49 TYR N N 119.449 0.169 1 536 50 SER H H 8.037 0.010 1 537 50 SER HA H 4.353 0.003 1 538 50 SER HB2 H 3.690 0.005 1 539 50 SER C C 173.557 0.192 1 540 50 SER CA C 57.455 0.111 1 541 50 SER CB C 64.067 0.194 1 542 50 SER N N 120.808 0.074 1 543 51 LYS H H 7.895 0.022 1 544 51 LYS HA H 4.210 0.006 1 545 51 LYS HB2 H 1.663 0.012 2 546 51 LYS HB3 H 1.823 0.005 2 547 51 LYS HD2 H 1.700 0.014 1 548 51 LYS HE2 H 3.013 0.008 1 549 51 LYS HG2 H 1.405 0.011 1 550 51 LYS C C 175.487 0.000 1 551 51 LYS CA C 56.445 0.273 1 552 51 LYS CB C 32.924 0.205 1 553 51 LYS CD C 29.058 0.063 1 554 51 LYS CE C 42.236 0.318 1 555 51 LYS CG C 24.659 0.039 1 556 51 LYS N N 123.797 0.090 1 557 52 HIS H H 8.042 0.026 1 558 52 HIS HA H 4.465 0.005 1 559 52 HIS HB2 H 3.093 0.032 2 560 52 HIS HB3 H 3.213 0.024 2 561 52 HIS HD2 H 7.143 0.000 1 562 52 HIS HE1 H 8.367 0.000 1 563 52 HIS C C 179.642 0.000 1 564 52 HIS CA C 56.756 0.105 1 565 52 HIS CB C 30.375 0.204 1 566 52 HIS CD2 C 119.918 0.000 1 567 52 HIS CE1 C 136.426 0.000 1 568 52 HIS N N 125.500 0.110 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_3 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 5 GLU H 5 GLU N 1.138 ? ? . . . DNH 6 ALA H 6 ALA N 3.355 ? ? . . . DNH 9 ARG H 9 ARG N 0.331 ? ? . . . DNH 10 LEU H 10 LEU N -4.130 ? ? . . . DNH 11 ILE H 11 ILE N 12.215 ? ? . . . DNH 12 GLU H 12 GLU N 2.549 ? ? . . . DNH 13 SER H 13 SER N -0.196 ? ? . . . DNH 14 LEU H 14 LEU N -3.287 ? ? . . . DNH 15 SER H 15 SER N -1.091 ? ? . . . DNH 16 GLN H 16 GLN N 3.197 ? ? . . . DNH 17 MET H 17 MET N -1.787 ? ? . . . DNH 18 LEU H 18 LEU N -3.592 ? ? . . . DNH 19 SER H 19 SER N 2.447 ? ? . . . DNH 20 MET H 20 MET N -0.428 ? ? . . . DNH 21 GLY H 21 GLY N -5.785 ? ? . . . DNH 22 PHE H 22 PHE N -4.397 ? ? . . . DNH 23 SER H 23 SER N -3.890 ? ? . . . DNH 24 ASP H 24 ASP N 4.434 ? ? . . . DNH 25 GLU H 25 GLU N -3.253 ? ? . . . DNH 26 GLY H 26 GLY N 4.876 ? ? . . . DNH 27 GLY H 27 GLY N 3.361 ? ? . . . DNH 28 TRP H 28 TRP N 9.530 ? ? . . . DNH 29 LEU H 29 LEU N 11.338 ? ? . . . DNH 30 THR H 30 THR N 9.155 ? ? . . . DNH 31 ARG H 31 ARG N 6.613 ? ? . . . DNH 33 LEU H 33 LEU N 11.368 ? ? . . . DNH 34 GLN H 34 GLN N 6.424 ? ? . . . DNH 35 THR H 35 THR N 7.410 ? ? . . . DNH 36 LYS H 36 LYS N -2.102 ? ? . . . DNH 37 ASN H 37 ASN N -3.540 ? ? . . . DNH 38 TYR H 38 TYR N -5.408 ? ? . . . DNH 39 ASP H 39 ASP N -1.915 ? ? . . . DNH 40 ILE H 40 ILE N -8.102 ? ? . . . DNH 41 GLY H 41 GLY N -4.678 ? ? . . . DNH 42 ALA H 42 ALA N -5.978 ? ? . . . DNH 43 ALA H 43 ALA N -8.035 ? ? . . . DNH 44 LEU H 44 LEU N -7.105 ? ? . . . DNH 45 ASP H 45 ASP N -5.284 ? ? . . . DNH 46 THR H 46 THR N -6.884 ? ? . . . DNH 47 ILE H 47 ILE N -8.259 ? ? . . . DNH 48 GLN H 48 GLN N 4.758 ? ? . . . DNH 49 TYR H 49 TYR N -1.440 ? ? . . . DNH 50 SER H 50 SER N 4.252 ? ? . . . DNH 51 LYS H 51 LYS N 3.299 ? ? . . . DNH 52 HIS H 52 HIS N 0.849 ? ? . . . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 save_