data_25248 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the W972R mutant of Arkadia (RNF111) E3 RING domain ; _BMRB_accession_number 25248 _BMRB_flat_file_name bmr25248.str _Entry_type original _Submission_date 2014-09-25 _Accession_date 2014-09-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'W972R mutant of Arkadia RING domain is consisted of 69 aa: K922-S994 (id Uniprot of wt domain: Q6ZNA4)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chasapis Christos T. . 2 Birkou Maria . . 3 Herrmann Torsten . . 4 Episkopou Vaso . . 5 Bentrop Detlef . . 6 Spyroulias Georgios A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 "13C chemical shifts" 165 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 15948 '1H, 13C, and 15N Chemical Shift Assignments for the RING finger of the E3 ubiquitin ligase Arkadia (RNF111)' 25249 'RING Finger monomer (W972A mutant)' stop_ _Original_release_date 2014-09-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A residue-specific insight into the Arkadia E3 ubiquitin ligase activity and conformational plasticity ; _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 Birkou Maria . . 2 Chasapis Christos T. . 3 Herrmann Torsten . . 4 Episkopou Vaso . . 5 Bentrop Detlef . . 6 Spyroulias Georgios A. . stop_ _Journal_abbreviation 'Not known' _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 . loop_ _Keyword Arkadia 'E3 ubiquitin ligase' 'RING finger domain' Rnf111 TGF- 'UbcH5b E2 enzyme' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RING Finger monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label W972R $W972R 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'E3 Ubiquitin Ligase' 'transforming growth factor beta receptor signaling pathway' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_W972R _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common W972R _Molecular_mass 7921.0 _Mol_thiol_state 'all free' loop_ _Biological_function 'E3 Ubiquitin Ligase' 'protein polyubiquitination' 'transforming growth factor beta receptor signaling pathway' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MKQDGEEGTEEDTEEKCTIC LSILEEGEDVRRLPCMHLFH QVCVDQRLITNKKCPICRVD IEAQLPSES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 GLN 4 4 ASP 5 5 GLY 6 6 GLU 7 7 GLU 8 8 GLY 9 9 THR 10 10 GLU 11 11 GLU 12 12 ASP 13 13 THR 14 14 GLU 15 15 GLU 16 16 LYS 17 17 CYS 18 18 THR 19 19 ILE 20 20 CYS 21 21 LEU 22 22 SER 23 23 ILE 24 24 LEU 25 25 GLU 26 26 GLU 27 27 GLY 28 28 GLU 29 29 ASP 30 30 VAL 31 31 ARG 32 32 ARG 33 33 LEU 34 34 PRO 35 35 CYS 36 36 MET 37 37 HIS 38 38 LEU 39 39 PHE 40 40 HIS 41 41 GLN 42 42 VAL 43 43 CYS 44 44 VAL 45 45 ASP 46 46 GLN 47 47 ARG 48 48 LEU 49 49 ILE 50 50 THR 51 51 ASN 52 52 LYS 53 53 LYS 54 54 CYS 55 55 PRO 56 56 ILE 57 57 CYS 58 58 ARG 59 59 VAL 60 60 ASP 61 61 ILE 62 62 GLU 63 63 ALA 64 64 GLN 65 65 LEU 66 66 PRO 67 67 SER 68 68 GLU 69 69 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q6ZNA4 'RNF 111' . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $W972R E.coli 562 Bacteria . Escherichia coli BL21 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 $W972R 'recombinant technology' . Escherichia coli BL21 pGEX 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 $W972R 0.6 mM '[U-99% 15N]' 'phosphate buffer' 50 mM 'natural abundance' H20 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 $W972R 0.6 mM '[U-98% 13C; U-98% 15N]' 'phosphate buffer' 50 mM 'natural abundance' H20 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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_UNIO _Saveframe_category software _Name UNIO _Version 10 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . . 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 600 _Details 'equipped with Cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'SB Avance III' _Field_strength 1000 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_APSY_4D-HACANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_2 save_ save_APSY_5D-HACACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_2 save_ save_APSY_5D-CBCACONH_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 'ionic strength' 50 . mM pH 7 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 'APSY 4D-HACANH' 'APSY 5D-HACACONH' 'APSY 5D-CBCACONH' 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 W972R _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.436 0.020 1 2 1 1 MET HB2 H 2.017 0.020 2 3 1 1 MET HB3 H 2.211 0.020 2 4 1 1 MET CA C 55.435 0.3 1 5 1 1 MET CB C 32.716 0.3 1 6 2 2 LYS HA H 4.245 0.020 1 7 2 2 LYS HB2 H 1.685 0.020 1 8 2 2 LYS CA C 56.184 0.3 1 9 2 2 LYS CB C 32.974 0.3 1 10 2 2 LYS N N 122.417 0.3 1 11 3 3 GLN HA H 4.276 0.020 1 12 3 3 GLN HB2 H 1.966 0.020 2 13 3 3 GLN HB3 H 2.061 0.020 2 14 3 3 GLN CA C 55.611 0.3 1 15 3 3 GLN CB C 29.438 0.3 1 16 3 3 GLN N N 121.543 0.3 1 17 4 4 ASP HA H 4.501 0.020 1 18 4 4 ASP HB2 H 2.605 0.020 1 19 4 4 ASP CA C 54.597 0.3 1 20 4 4 ASP CB C 40.985 0.3 1 21 4 4 ASP N N 120.875 0.3 1 22 5 5 GLY HA2 H 3.959 0.020 1 23 5 5 GLY CA C 45.212 0.3 1 24 5 5 GLY N N 108.863 0.3 1 25 6 6 GLU HA H 4.261 0.020 1 26 6 6 GLU CA C 56.176 0.3 1 27 6 6 GLU CB C 30.332 0.3 1 28 6 6 GLU N N 119.771 0.3 1 29 7 7 GLU HA H 4.235 0.020 1 30 7 7 GLU HB2 H 2.004 0.020 2 31 7 7 GLU HB3 H 2.230 0.020 2 32 7 7 GLU CA C 56.728 0.3 1 33 7 7 GLU CB C 30.209 0.3 1 34 7 7 GLU N N 121.523 0.3 1 35 8 8 GLY CA C 45.170 0.3 1 36 8 8 GLY N N 109.632 0.3 1 37 9 9 THR HA H 4.339 0.020 1 38 9 9 THR HB H 4.194 0.020 1 39 9 9 THR CA C 61.403 0.3 1 40 9 9 THR CB C 69.994 0.3 1 41 9 9 THR CG2 C 21.529 0.3 1 42 9 9 THR N N 112.625 0.3 1 43 10 10 GLU HA H 4.247 0.020 1 44 10 10 GLU HB2 H 1.865 0.020 2 45 10 10 GLU HB3 H 2.180 0.020 2 46 10 10 GLU CA C 56.446 0.3 1 47 10 10 GLU CB C 30.181 0.3 1 48 10 10 GLU N N 122.663 0.3 1 49 11 11 GLU HA H 4.219 0.020 1 50 11 11 GLU CA C 56.303 0.3 1 51 11 11 GLU N N 121.319 0.3 1 52 12 12 ASP HA H 4.609 0.020 1 53 12 12 ASP HB2 H 2.552 0.020 2 54 12 12 ASP HB3 H 2.676 0.020 2 55 12 12 ASP CA C 54.162 0.3 1 56 12 12 ASP CB C 41.010 0.3 1 57 12 12 ASP N N 121.439 0.3 1 58 13 13 THR HA H 4.253 0.020 1 59 13 13 THR CA C 61.602 0.3 1 60 13 13 THR CB C 69.664 0.3 1 61 13 13 THR N N 113.625 0.3 1 62 14 14 GLU HA H 4.235 0.020 1 63 14 14 GLU HB2 H 1.837 0.020 2 64 14 14 GLU HB3 H 1.930 0.020 2 65 14 14 GLU CA C 56.215 0.3 1 66 14 14 GLU CB C 30.430 0.3 1 67 14 14 GLU N N 122.376 0.3 1 68 15 15 GLU HA H 4.224 0.020 1 69 15 15 GLU HB2 H 1.964 0.020 1 70 15 15 GLU CA C 56.245 0.3 1 71 15 15 GLU CB C 30.751 0.3 1 72 15 15 GLU N N 122.274 0.3 1 73 16 16 LYS HA H 4.564 0.020 1 74 16 16 LYS HB2 H 1.344 0.020 2 75 16 16 LYS HB3 H 1.269 0.020 2 76 16 16 LYS HG2 H 0.978 0.020 2 77 16 16 LYS HG3 H 1.126 0.020 2 78 16 16 LYS HE2 H 2.916 0.020 2 79 16 16 LYS HE3 H 2.791 0.020 2 80 16 16 LYS CA C 54.291 0.3 1 81 16 16 LYS CB C 35.474 0.3 1 82 16 16 LYS CG C 24.905 0.3 1 83 16 16 LYS CE C 41.896 0.3 1 84 16 16 LYS N N 119.554 0.3 1 85 17 17 CYS HA H 4.277 0.020 1 86 17 17 CYS HB2 H 2.273 0.020 2 87 17 17 CYS HB3 H 3.473 0.020 2 88 17 17 CYS CA C 58.570 0.3 1 89 17 17 CYS CB C 31.424 0.3 1 90 17 17 CYS N N 123.156 0.3 1 91 18 18 THR HA H 3.939 0.020 1 92 18 18 THR HB H 4.101 0.020 1 93 18 18 THR CA C 65.012 0.3 1 94 18 18 THR CB C 68.849 0.3 1 95 18 18 THR CG2 C 22.453 0.3 1 96 18 18 THR N N 121.930 0.3 1 97 19 19 ILE HA H 4.025 0.020 1 98 19 19 ILE HB H 1.883 0.020 1 99 19 19 ILE HG12 H 1.002 0.020 2 100 19 19 ILE HG13 H 1.682 0.020 2 101 19 19 ILE CA C 63.865 0.3 1 102 19 19 ILE CB C 38.814 0.3 1 103 19 19 ILE CG1 C 28.310 0.3 1 104 19 19 ILE CG2 C 16.495 0.3 1 105 19 19 ILE CD1 C 13.279 0.3 1 106 19 19 ILE N N 120.526 0.3 1 107 20 20 CYS HA H 4.806 0.020 1 108 20 20 CYS HB2 H 3.256 0.020 2 109 20 20 CYS HB3 H 3.070 0.020 2 110 20 20 CYS CA C 58.551 0.3 1 111 20 20 CYS CB C 31.200 0.3 1 112 20 20 CYS N N 116.203 0.3 1 113 21 21 LEU HA H 4.025 0.020 1 114 21 21 LEU HB2 H 1.624 0.020 2 115 21 21 LEU HB3 H 2.103 0.020 2 116 21 21 LEU HG H 1.378 0.020 1 117 21 21 LEU CA C 56.706 0.3 1 118 21 21 LEU CB C 38.280 0.3 1 119 21 21 LEU CG C 27.082 0.3 1 120 21 21 LEU CD2 C 25.080 0.3 1 121 21 21 LEU N N 119.057 0.3 1 122 22 22 SER HA H 4.795 0.020 1 123 22 22 SER HB2 H 4.023 0.020 2 124 22 22 SER HB3 H 3.987 0.020 2 125 22 22 SER CA C 58.019 0.3 1 126 22 22 SER CB C 64.650 0.3 1 127 22 22 SER N N 115.558 0.3 1 128 23 23 ILE HA H 3.981 0.020 1 129 23 23 ILE HB H 1.758 0.020 1 130 23 23 ILE HG12 H 1.480 0.020 2 131 23 23 ILE HG13 H 1.086 0.020 2 132 23 23 ILE CA C 61.866 0.3 1 133 23 23 ILE CB C 38.886 0.3 1 134 23 23 ILE CG1 C 28.184 0.3 1 135 23 23 ILE CG2 C 17.532 0.3 1 136 23 23 ILE CD1 C 13.070 0.3 1 137 23 23 ILE N N 121.457 0.3 1 138 24 24 LEU HA H 4.230 0.020 1 139 24 24 LEU HB2 H 1.440 0.020 2 140 24 24 LEU HB3 H 1.044 0.020 2 141 24 24 LEU HG H 1.127 0.020 1 142 24 24 LEU CA C 53.889 0.3 1 143 24 24 LEU CB C 41.251 0.3 1 144 24 24 LEU CG C 26.335 0.3 1 145 24 24 LEU CD1 C 23.444 0.3 1 146 24 24 LEU CD2 C 26.138 0.3 1 147 24 24 LEU N N 125.692 0.3 1 148 25 25 GLU HA H 4.392 0.020 1 149 25 25 GLU HB2 H 1.705 0.020 2 150 25 25 GLU HB3 H 1.991 0.020 2 151 25 25 GLU HG3 H 2.135 0.020 1 152 25 25 GLU CA C 54.905 0.3 1 153 25 25 GLU CB C 31.413 0.3 1 154 25 25 GLU CG C 36.113 0.3 1 155 25 25 GLU N N 124.663 0.3 1 156 26 26 GLU HA H 3.996 0.020 1 157 26 26 GLU HB2 H 1.961 0.020 2 158 26 26 GLU HB3 H 2.214 0.020 2 159 26 26 GLU CA C 58.080 0.3 1 160 26 26 GLU CB C 29.358 0.3 1 161 26 26 GLU N N 122.851 0.3 1 162 27 27 GLY HA2 H 4.190 0.020 1 163 27 27 GLY CA C 44.972 0.3 1 164 27 27 GLY N N 112.220 0.3 1 165 28 28 GLU HA H 4.321 0.020 1 166 28 28 GLU HB2 H 2.222 0.020 2 167 28 28 GLU HB3 H 1.925 0.020 2 168 28 28 GLU HG2 H 2.182 0.020 2 169 28 28 GLU HG3 H 2.325 0.020 2 170 28 28 GLU CA C 56.368 0.3 1 171 28 28 GLU CB C 31.000 0.3 1 172 28 28 GLU CG C 37.625 0.3 1 173 28 28 GLU N N 118.599 0.3 1 174 29 29 ASP HA H 4.753 0.020 1 175 29 29 ASP HB2 H 2.691 0.020 2 176 29 29 ASP HB3 H 2.724 0.020 2 177 29 29 ASP CA C 54.572 0.3 1 178 29 29 ASP CB C 40.235 0.3 1 179 29 29 ASP N N 120.732 0.3 1 180 30 30 VAL HA H 4.780 0.020 1 181 30 30 VAL HB H 1.939 0.020 1 182 30 30 VAL CA C 60.450 0.3 1 183 30 30 VAL CB C 35.234 0.3 1 184 30 30 VAL N N 122.209 0.3 1 185 31 31 ARG HA H 4.536 0.020 1 186 31 31 ARG HB2 H 1.531 0.020 2 187 31 31 ARG HB3 H 1.374 0.020 2 188 31 31 ARG CA C 54.294 0.3 1 189 31 31 ARG CB C 33.036 0.3 1 190 31 31 ARG N N 123.337 0.3 1 191 32 32 ARG HA H 4.921 0.020 1 192 32 32 ARG HB2 H 1.724 0.020 2 193 32 32 ARG HB3 H 1.541 0.020 2 194 32 32 ARG HG2 H 0.651 0.020 2 195 32 32 ARG HG3 H 1.306 0.020 2 196 32 32 ARG HD2 H 3.126 0.020 2 197 32 32 ARG HD3 H 3.041 0.020 2 198 32 32 ARG CA C 54.308 0.3 1 199 32 32 ARG CB C 31.565 0.3 1 200 32 32 ARG CG C 27.579 0.3 1 201 32 32 ARG CD C 43.324 0.3 1 202 32 32 ARG N N 126.624 0.3 1 203 33 33 LEU HA H 4.721 0.020 1 204 33 33 LEU CA C 53.995 0.3 1 205 33 33 LEU N N 126.276 0.3 1 206 34 34 PRO HA H 4.272 0.020 1 207 34 34 PRO HB2 H 1.931 0.020 2 208 34 34 PRO HB3 H 2.366 0.020 2 209 34 34 PRO HG2 H 2.021 0.020 2 210 34 34 PRO HG3 H 2.215 0.020 2 211 34 34 PRO HD3 H 3.864 0.020 1 212 34 34 PRO CA C 65.606 0.3 1 213 34 34 PRO CB C 31.548 0.3 1 214 34 34 PRO CG C 28.076 0.3 1 215 34 34 PRO CD C 50.850 0.3 1 216 35 35 CYS HA H 4.302 0.020 1 217 35 35 CYS HB2 H 2.582 0.020 2 218 35 35 CYS HB3 H 3.040 0.020 2 219 35 35 CYS CA C 57.764 0.3 1 220 35 35 CYS CB C 31.205 0.3 1 221 35 35 CYS N N 112.708 0.3 1 222 36 36 MET HA H 3.922 0.020 1 223 36 36 MET HB2 H 2.490 0.020 2 224 36 36 MET HB3 H 2.017 0.020 2 225 36 36 MET HG2 H 2.549 0.020 2 226 36 36 MET HG3 H 2.203 0.020 2 227 36 36 MET CA C 57.031 0.3 1 228 36 36 MET CB C 28.466 0.3 1 229 36 36 MET CG C 32.506 0.3 1 230 36 36 MET N N 111.727 0.3 1 231 37 37 HIS HA H 4.453 0.020 1 232 37 37 HIS HB2 H 3.330 0.020 2 233 37 37 HIS HB3 H 2.819 0.020 2 234 37 37 HIS CA C 60.566 0.3 1 235 37 37 HIS CB C 31.121 0.3 1 236 37 37 HIS N N 121.965 0.3 1 237 38 38 LEU HA H 4.907 0.020 1 238 38 38 LEU HB2 H 1.314 0.020 2 239 38 38 LEU HB3 H 1.250 0.020 2 240 38 38 LEU HG H 1.294 0.020 1 241 38 38 LEU CA C 53.822 0.3 1 242 38 38 LEU CB C 46.186 0.3 1 243 38 38 LEU CG C 26.722 0.3 1 244 38 38 LEU CD1 C 26.147 0.3 1 245 38 38 LEU CD2 C 24.906 0.3 1 246 38 38 LEU N N 122.906 0.3 1 247 39 39 PHE HA H 5.189 0.020 1 248 39 39 PHE HB2 H 3.382 0.020 2 249 39 39 PHE HB3 H 2.450 0.020 2 250 39 39 PHE CA C 55.397 0.3 1 251 39 39 PHE CB C 45.151 0.3 1 252 39 39 PHE N N 116.247 0.3 1 253 40 40 HIS HA H 4.665 0.020 1 254 40 40 HIS HB2 H 3.975 0.020 2 255 40 40 HIS HB3 H 3.680 0.020 2 256 40 40 HIS CA C 59.752 0.3 1 257 40 40 HIS CB C 31.002 0.3 1 258 40 40 HIS N N 118.783 0.3 1 259 41 41 GLN HA H 3.806 0.020 1 260 41 41 GLN HB2 H 1.801 0.020 2 261 41 41 GLN HB3 H 2.028 0.020 2 262 41 41 GLN HG2 H 2.288 0.020 2 263 41 41 GLN HG3 H 2.178 0.020 2 264 41 41 GLN CA C 59.831 0.3 1 265 41 41 GLN CB C 28.102 0.3 1 266 41 41 GLN CG C 33.205 0.3 1 267 41 41 GLN N N 125.325 0.3 1 268 42 42 VAL HA H 3.941 0.020 1 269 42 42 VAL HB H 2.055 0.020 1 270 42 42 VAL CA C 64.942 0.3 1 271 42 42 VAL CB C 31.673 0.3 1 272 42 42 VAL N N 113.577 0.3 1 273 43 43 CYS HA H 4.016 0.020 1 274 43 43 CYS HB2 H 2.956 0.020 2 275 43 43 CYS HB3 H 1.880 0.020 2 276 43 43 CYS CA C 63.008 0.3 1 277 43 43 CYS CB C 29.285 0.3 1 278 43 43 CYS N N 117.511 0.3 1 279 44 44 VAL HA H 3.722 0.020 1 280 44 44 VAL CA C 63.624 0.3 1 281 44 44 VAL N N 116.704 0.3 1 282 45 45 ASP HA H 4.285 0.020 1 283 45 45 ASP HB2 H 2.502 0.020 2 284 45 45 ASP HB3 H 2.705 0.020 2 285 45 45 ASP CA C 57.391 0.3 1 286 45 45 ASP CB C 39.935 0.3 1 287 45 45 ASP N N 122.653 0.3 1 288 46 46 GLN HA H 4.071 0.020 1 289 46 46 GLN HB2 H 2.067 0.020 2 290 46 46 GLN HB3 H 1.522 0.020 2 291 46 46 GLN CA C 57.756 0.3 1 292 46 46 GLN CB C 28.565 0.3 1 293 47 47 ARG HA H 4.162 0.020 1 294 47 47 ARG HB2 H 1.815 0.020 2 295 47 47 ARG HB3 H 1.910 0.020 2 296 47 47 ARG HG3 H 1.629 0.020 1 297 47 47 ARG HD3 H 3.076 0.020 1 298 47 47 ARG CA C 57.192 0.3 1 299 47 47 ARG CB C 29.904 0.3 1 300 47 47 ARG CG C 27.133 0.3 1 301 47 47 ARG CD C 42.730 0.3 1 302 47 47 ARG N N 118.056 0.3 1 303 48 48 LEU HA H 4.367 0.020 1 304 48 48 LEU HB2 H 1.721 0.020 2 305 48 48 LEU HB3 H 1.449 0.020 2 306 48 48 LEU HG H 1.709 0.020 1 307 48 48 LEU CA C 55.695 0.3 1 308 48 48 LEU CB C 41.557 0.3 1 309 48 48 LEU CG C 26.620 0.3 1 310 48 48 LEU CD2 C 23.124 0.3 1 311 48 48 LEU N N 118.037 0.3 1 312 49 49 ILE HA H 3.803 0.020 1 313 49 49 ILE HB H 1.843 0.020 1 314 49 49 ILE HG12 H 1.579 0.020 2 315 49 49 ILE HG13 H 1.125 0.020 2 316 49 49 ILE CA C 63.408 0.3 1 317 49 49 ILE CB C 37.952 0.3 1 318 49 49 ILE CG1 C 27.944 0.3 1 319 49 49 ILE N N 117.056 0.3 1 320 50 50 THR HA H 4.266 0.020 1 321 50 50 THR CA C 62.509 0.3 1 322 50 50 THR CB C 69.720 0.3 1 323 50 50 THR N N 109.885 0.3 1 324 51 51 ASN HA H 4.650 0.020 1 325 51 51 ASN HB2 H 2.673 0.020 1 326 51 51 ASN CA C 53.248 0.3 1 327 51 51 ASN CB C 39.604 0.3 1 328 51 51 ASN N N 119.519 0.3 1 329 52 52 LYS HA H 4.180 0.020 1 330 52 52 LYS HB2 H 1.742 0.020 2 331 52 52 LYS HB3 H 1.945 0.020 2 332 52 52 LYS HG2 H 1.369 0.020 2 333 52 52 LYS HG3 H 1.338 0.020 2 334 52 52 LYS HD3 H 1.099 0.020 1 335 52 52 LYS CA C 55.944 0.3 1 336 52 52 LYS CB C 31.102 0.3 1 337 52 52 LYS CG C 24.843 0.3 1 338 52 52 LYS CD C 27.140 0.3 1 339 52 52 LYS N N 120.671 0.3 1 340 53 53 LYS HA H 4.704 0.020 1 341 53 53 LYS HB2 H 1.371 0.020 2 342 53 53 LYS HB3 H 2.194 0.020 2 343 53 53 LYS CA C 54.275 0.3 1 344 53 53 LYS CB C 36.020 0.3 1 345 53 53 LYS N N 117.975 0.3 1 346 54 54 CYS HA H 4.125 0.020 1 347 54 54 CYS HB2 H 3.485 0.020 2 348 54 54 CYS HB3 H 3.057 0.020 2 349 54 54 CYS CA C 56.883 0.3 1 350 54 54 CYS CB C 31.320 0.3 1 351 54 54 CYS N N 123.676 0.3 1 352 55 55 PRO HA H 4.240 0.020 1 353 55 55 PRO HB2 H 2.154 0.020 2 354 55 55 PRO HB3 H 1.824 0.020 2 355 55 55 PRO CA C 64.270 0.3 1 356 55 55 PRO CB C 32.282 0.3 1 357 56 56 ILE HA H 3.925 0.020 1 358 56 56 ILE CA C 62.804 0.3 1 359 56 56 ILE N N 120.568 0.3 1 360 57 57 CYS HB2 H 2.806 0.020 1 361 57 57 CYS CA C 59.977 0.3 1 362 57 57 CYS CB C 31.571 0.3 1 363 57 57 CYS N N 119.162 0.3 1 364 58 58 ARG HA H 3.957 0.020 1 365 58 58 ARG HB2 H 1.408 0.020 2 366 58 58 ARG HB3 H 1.940 0.020 2 367 58 58 ARG HD2 H 3.092 0.020 2 368 58 58 ARG HD3 H 3.060 0.020 2 369 58 58 ARG CA C 57.598 0.3 1 370 58 58 ARG CB C 27.194 0.3 1 371 58 58 ARG CD C 42.919 0.3 1 372 58 58 ARG N N 115.756 0.3 1 373 59 59 VAL HA H 4.032 0.020 1 374 59 59 VAL HB H 2.030 0.020 1 375 59 59 VAL CA C 62.861 0.3 1 376 59 59 VAL CB C 32.576 0.3 1 377 59 59 VAL CG2 C 21.078 0.3 1 378 59 59 VAL N N 118.941 0.3 1 379 60 60 ASP HA H 4.591 0.020 1 380 60 60 ASP HB2 H 2.447 0.020 2 381 60 60 ASP HB3 H 2.681 0.020 2 382 60 60 ASP CA C 55.189 0.3 1 383 60 60 ASP CB C 41.550 0.3 1 384 60 60 ASP N N 125.493 0.3 1 385 61 61 ILE HA H 4.065 0.020 1 386 61 61 ILE HB H 1.789 0.020 1 387 61 61 ILE HG12 H 1.337 0.020 2 388 61 61 ILE HG13 H 1.094 0.020 2 389 61 61 ILE CA C 61.977 0.3 1 390 61 61 ILE CB C 38.299 0.3 1 391 61 61 ILE CG1 C 27.068 0.3 1 392 61 61 ILE CG2 C 18.045 0.3 1 393 61 61 ILE CD1 C 14.013 0.3 1 394 61 61 ILE N N 120.052 0.3 1 395 62 62 GLU HA H 4.264 0.020 1 396 62 62 GLU HB2 H 1.845 0.020 2 397 62 62 GLU HB3 H 1.977 0.020 2 398 62 62 GLU CA C 55.887 0.3 1 399 62 62 GLU CB C 30.318 0.3 1 400 62 62 GLU N N 121.694 0.3 1 401 63 63 ALA HA H 4.197 0.020 1 402 63 63 ALA CA C 52.362 0.3 1 403 63 63 ALA CB C 19.203 0.3 1 404 63 63 ALA N N 124.002 0.3 1 405 64 64 GLN HA H 4.253 0.020 1 406 64 64 GLN HB2 H 1.873 0.020 2 407 64 64 GLN HB3 H 2.280 0.020 2 408 64 64 GLN CA C 55.174 0.3 1 409 64 64 GLN CB C 29.456 0.3 1 410 64 64 GLN N N 118.969 0.3 1 411 65 65 LEU HA H 4.535 0.020 1 412 65 65 LEU CA C 52.910 0.3 1 413 65 65 LEU N N 124.703 0.3 1 414 66 66 PRO HA H 4.386 0.020 1 415 66 66 PRO HB2 H 2.253 0.020 2 416 66 66 PRO HB3 H 1.871 0.020 2 417 66 66 PRO CA C 63.008 0.3 1 418 66 66 PRO CB C 31.933 0.3 1 419 67 67 SER HA H 4.370 0.020 1 420 67 67 SER HB2 H 3.806 0.020 1 421 67 67 SER CA C 58.162 0.3 1 422 67 67 SER CB C 63.745 0.3 1 423 67 67 SER N N 115.391 0.3 1 424 68 68 GLU HA H 4.320 0.020 1 425 68 68 GLU CA C 56.431 0.3 1 426 68 68 GLU N N 122.558 0.3 1 427 69 69 SER N N 121.413 0.3 1 stop_ save_