data_25249 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the W972A mutant of Arkadia (RNF111) E3 RING domain ; _BMRB_accession_number 25249 _BMRB_flat_file_name bmr25249.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 'W972A 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. Sr. 2 Birkou Maria . . 3 Herrmann Torsten . . 4 Episkopou Vaso . . 5 Bentrop Detlef T. . 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" 193 "13C chemical shifts" 165 "15N chemical shifts" 63 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)' 25248 'RING Finger monomer (W972R 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 W972A $W972A '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_W972A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common W972A _Molecular_mass 7710 _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 QVCVDQALITNKKCPICRVD 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 ALA 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 _Gene_mnemonic $W972A human 9606 Eukaryota Metazoa Homo sapiens RNF111 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 $W972A '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 $W972A 0.6 mM '[U-99% 15N]' 'phosphate buffer' 50 mM 'natural abundance' H20 90 % 'natural abundance' D20 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 $W972A 0.6 mM '[U-98% 13C; U-98% 15N]' 'phosphate buffer' 50 mM 'natural abundance' H20 90 % 'natural abundance' D20 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_UNIO _Saveframe_category software _Name UNIO _Version 10 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . . 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_ ######################### # 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_APSY_4D-HACANH_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_2 save_ save_APSY_5D-HACACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_2 save_ save_APSY_5D-CBCACONH_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _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 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' '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 W972A _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 4.449 0.020 1 2 1 1 MET HB2 H 2.029 0.020 2 3 1 1 MET HB3 H 2.583 0.020 2 4 1 1 MET CA C 55.424 0.3 1 5 1 1 MET CB C 32.690 0.3 1 6 2 2 LYS HA H 4.257 0.020 1 7 2 2 LYS HB2 H 1.754 0.020 2 8 2 2 LYS HB3 H 1.702 0.020 2 9 2 2 LYS CA C 56.180 0.3 1 10 2 2 LYS CB C 32.992 0.3 1 11 2 2 LYS N N 122.712 0.3 1 12 3 3 GLN HA H 4.286 0.020 1 13 3 3 GLN HB2 H 2.063 0.020 1 14 3 3 GLN CA C 55.627 0.3 1 15 3 3 GLN CB C 29.462 0.3 1 16 3 3 GLN N N 121.835 0.3 1 17 4 4 ASP HA H 4.513 0.020 1 18 4 4 ASP HB2 H 2.622 0.020 1 19 4 4 ASP CA C 54.592 0.3 1 20 4 4 ASP CB C 41.021 0.3 1 21 4 4 ASP N N 121.160 0.3 1 22 5 5 GLY HA2 H 3.973 0.020 1 23 5 5 GLY CA C 45.206 0.3 1 24 5 5 GLY N N 109.155 0.3 1 25 6 6 GLU HA H 4.273 0.020 1 26 6 6 GLU HB2 H 1.882 0.020 2 27 6 6 GLU HB3 H 2.192 0.020 2 28 6 6 GLU CA C 56.174 0.3 1 29 6 6 GLU CB C 30.347 0.3 1 30 6 6 GLU N N 120.048 0.3 1 31 7 7 GLU HA H 4.244 0.020 1 32 7 7 GLU HB2 H 2.015 0.020 2 33 7 7 GLU HB3 H 2.181 0.020 2 34 7 7 GLU CA C 56.706 0.3 1 35 7 7 GLU CB C 30.232 0.3 1 36 7 7 GLU N N 121.807 0.3 1 37 8 8 GLY CA C 45.166 0.3 1 38 8 8 GLY N N 109.924 0.3 1 39 9 9 THR HA H 4.351 0.020 1 40 9 9 THR HB H 4.204 0.020 1 41 9 9 THR CA C 61.403 0.3 1 42 9 9 THR CB C 70.017 0.3 1 43 9 9 THR CG2 C 21.534 0.3 1 44 9 9 THR N N 112.915 0.3 1 45 10 10 GLU HA H 4.256 0.020 1 46 10 10 GLU CA C 56.429 0.3 1 47 10 10 GLU CB C 30.215 0.3 1 48 10 10 GLU N N 122.925 0.3 1 49 11 11 GLU HA H 4.229 0.020 1 50 11 11 GLU CA C 56.358 0.3 1 51 11 11 GLU N N 121.611 0.3 1 52 12 12 ASP HA H 4.620 0.020 1 53 12 12 ASP HB2 H 2.565 0.020 2 54 12 12 ASP HB3 H 2.687 0.020 2 55 12 12 ASP CA C 54.165 0.3 1 56 12 12 ASP CB C 41.035 0.3 1 57 12 12 ASP N N 121.724 0.3 1 58 13 13 THR HA H 4.263 0.020 1 59 13 13 THR HB H 4.207 0.020 1 60 13 13 THR CA C 61.602 0.3 1 61 13 13 THR CB C 69.692 0.3 1 62 13 13 THR N N 113.917 0.3 1 63 14 14 GLU HA H 4.250 0.020 1 64 14 14 GLU HB2 H 1.849 0.020 2 65 14 14 GLU HB3 H 1.942 0.020 2 66 14 14 GLU CA C 56.207 0.3 1 67 14 14 GLU CB C 30.475 0.3 1 68 14 14 GLU N N 122.686 0.3 1 69 15 15 GLU HA H 4.248 0.020 1 70 15 15 GLU HG2 H 2.207 0.020 2 71 15 15 GLU HG3 H 2.099 0.020 2 72 15 15 GLU CA C 56.315 0.3 1 73 15 15 GLU CB C 30.841 0.3 1 74 15 15 GLU CG C 36.224 0.3 1 75 15 15 GLU N N 122.702 0.3 1 76 16 16 LYS HA H 4.581 0.020 1 77 16 16 LYS HB2 H 1.353 0.020 2 78 16 16 LYS HB3 H 1.281 0.020 2 79 16 16 LYS HG2 H 1.135 0.020 2 80 16 16 LYS HG3 H 0.987 0.020 2 81 16 16 LYS HD3 H 1.438 0.020 1 82 16 16 LYS HE3 H 2.798 0.020 1 83 16 16 LYS CA C 54.283 0.3 1 84 16 16 LYS CB C 35.552 0.3 1 85 16 16 LYS CG C 24.909 0.3 1 86 16 16 LYS CD C 29.146 0.3 1 87 16 16 LYS CE C 41.830 0.3 1 88 16 16 LYS N N 119.862 0.3 1 89 17 17 CYS HA H 4.275 0.020 1 90 17 17 CYS HB2 H 2.282 0.020 2 91 17 17 CYS HB3 H 3.479 0.020 2 92 17 17 CYS CA C 58.613 0.3 1 93 17 17 CYS CB C 31.390 0.3 1 94 17 17 CYS N N 123.455 0.3 1 95 18 18 THR HA H 3.917 0.020 1 96 18 18 THR HB H 4.069 0.020 1 97 18 18 THR CA C 65.089 0.3 1 98 18 18 THR CB C 68.867 0.3 1 99 18 18 THR CG2 C 22.469 0.3 1 100 18 18 THR N N 122.246 0.3 1 101 19 19 ILE HA H 4.057 0.020 1 102 19 19 ILE HB H 1.874 0.020 1 103 19 19 ILE HG12 H 1.105 0.020 2 104 19 19 ILE HG13 H 1.704 0.020 2 105 19 19 ILE CA C 63.890 0.3 1 106 19 19 ILE CB C 38.839 0.3 1 107 19 19 ILE CG1 C 28.084 0.3 1 108 19 19 ILE CG2 C 16.417 0.3 1 109 19 19 ILE CD1 C 13.342 0.3 1 110 19 19 ILE N N 120.833 0.3 1 111 20 20 CYS HA H 4.821 0.020 1 112 20 20 CYS HB2 H 3.274 0.020 2 113 20 20 CYS HB3 H 3.070 0.020 2 114 20 20 CYS CA C 58.569 0.3 1 115 20 20 CYS CB C 31.291 0.3 1 116 20 20 CYS N N 116.325 0.3 1 117 21 21 LEU HA H 4.039 0.020 1 118 21 21 LEU HB2 H 2.116 0.020 2 119 21 21 LEU HB3 H 1.633 0.020 2 120 21 21 LEU HG H 1.391 0.020 1 121 21 21 LEU CA C 56.691 0.3 1 122 21 21 LEU CB C 38.402 0.3 1 123 21 21 LEU CG C 27.104 0.3 1 124 21 21 LEU CD1 C 25.123 0.3 1 125 21 21 LEU CD2 C 22.833 0.3 1 126 21 21 LEU N N 119.292 0.3 1 127 22 22 SER HA H 4.808 0.020 1 128 22 22 SER HB2 H 4.007 0.020 1 129 22 22 SER CA C 58.039 0.3 1 130 22 22 SER CB C 64.671 0.3 1 131 22 22 SER N N 115.811 0.3 1 132 23 23 ILE HA H 3.988 0.020 1 133 23 23 ILE HB H 1.771 0.020 1 134 23 23 ILE HG12 H 1.094 0.020 2 135 23 23 ILE HG13 H 1.489 0.020 2 136 23 23 ILE CA C 61.853 0.3 1 137 23 23 ILE CB C 38.966 0.3 1 138 23 23 ILE CG1 C 28.208 0.3 1 139 23 23 ILE CG2 C 17.555 0.3 1 140 23 23 ILE CD1 C 13.095 0.3 1 141 23 23 ILE N N 121.789 0.3 1 142 24 24 LEU HA H 4.242 0.020 1 143 24 24 LEU HB2 H 1.457 0.020 2 144 24 24 LEU HB3 H 1.055 0.020 2 145 24 24 LEU HG H 1.143 0.020 1 146 24 24 LEU CA C 53.893 0.3 1 147 24 24 LEU CB C 41.277 0.3 1 148 24 24 LEU CG C 26.388 0.3 1 149 24 24 LEU CD1 C 23.440 0.3 1 150 24 24 LEU CD2 C 26.106 0.3 1 151 24 24 LEU N N 126.064 0.3 1 152 25 25 GLU HA H 4.405 0.020 1 153 25 25 GLU HB2 H 2.009 0.020 2 154 25 25 GLU HB3 H 1.722 0.020 2 155 25 25 GLU HG2 H 2.256 0.020 2 156 25 25 GLU HG3 H 2.154 0.020 2 157 25 25 GLU CA C 54.902 0.3 1 158 25 25 GLU CB C 31.436 0.3 1 159 25 25 GLU CG C 36.093 0.3 1 160 25 25 GLU N N 124.998 0.3 1 161 26 26 GLU HA H 4.012 0.020 1 162 26 26 GLU HB2 H 1.974 0.020 2 163 26 26 GLU HB3 H 1.923 0.020 2 164 26 26 GLU CA C 58.091 0.3 1 165 26 26 GLU CB C 29.368 0.3 1 166 26 26 GLU N N 123.130 0.3 1 167 27 27 GLY HA2 H 4.204 0.020 1 168 27 27 GLY CA C 44.972 0.3 1 169 27 27 GLY N N 112.530 0.3 1 170 28 28 GLU HA H 4.338 0.020 1 171 28 28 GLU HB2 H 2.240 0.020 2 172 28 28 GLU HB3 H 1.946 0.020 2 173 28 28 GLU HG2 H 2.199 0.020 2 174 28 28 GLU HG3 H 2.342 0.020 2 175 28 28 GLU CA C 56.359 0.3 1 176 28 28 GLU CB C 31.015 0.3 1 177 28 28 GLU CG C 37.672 0.3 1 178 28 28 GLU N N 118.877 0.3 1 179 29 29 ASP HA H 4.770 0.020 1 180 29 29 ASP HB2 H 2.703 0.020 2 181 29 29 ASP HB3 H 2.747 0.020 2 182 29 29 ASP CA C 54.603 0.3 1 183 29 29 ASP CB C 40.308 0.3 1 184 29 29 ASP N N 121.103 0.3 1 185 30 30 VAL HA H 4.831 0.020 1 186 30 30 VAL HB H 1.969 0.020 1 187 30 30 VAL CA C 60.353 0.3 1 188 30 30 VAL CB C 35.285 0.3 1 189 30 30 VAL CG2 C 22.064 0.3 1 190 30 30 VAL N N 122.204 0.3 1 191 31 31 ARG HA H 4.556 0.020 1 192 31 31 ARG HB2 H 1.559 0.020 2 193 31 31 ARG HB3 H 1.367 0.020 2 194 31 31 ARG HG3 H 0.842 0.020 1 195 31 31 ARG HD3 H 3.115 0.020 1 196 31 31 ARG CA C 54.417 0.3 1 197 31 31 ARG CB C 33.218 0.3 1 198 31 31 ARG CG C 20.325 0.3 1 199 31 31 ARG CD C 42.707 0.3 1 200 31 31 ARG N N 123.197 0.3 1 201 32 32 ARG HA H 4.996 0.020 1 202 32 32 ARG HB2 H 1.734 0.020 2 203 32 32 ARG HB3 H 1.567 0.020 2 204 32 32 ARG HG3 H 0.661 0.020 1 205 32 32 ARG HD2 H 3.145 0.020 2 206 32 32 ARG HD3 H 3.053 0.020 2 207 32 32 ARG CA C 54.213 0.3 1 208 32 32 ARG CB C 32.005 0.3 1 209 32 32 ARG CG C 25.320 0.3 1 210 32 32 ARG CD C 43.255 0.3 1 211 32 32 ARG N N 127.152 0.3 1 212 33 33 LEU HA H 4.731 0.020 1 213 33 33 LEU HG H 1.302 0.020 1 214 33 33 LEU CA C 54.026 0.3 1 215 33 33 LEU CG C 27.679 0.3 1 216 33 33 LEU N N 126.642 0.3 1 217 34 34 PRO HA H 4.282 0.020 1 218 34 34 PRO HB2 H 1.941 0.020 2 219 34 34 PRO HB3 H 2.385 0.020 2 220 34 34 PRO HG2 H 2.034 0.020 2 221 34 34 PRO HG3 H 2.224 0.020 2 222 34 34 PRO HD2 H 3.886 0.020 2 223 34 34 PRO HD3 H 3.865 0.020 2 224 34 34 PRO CA C 65.649 0.3 1 225 34 34 PRO CB C 31.625 0.3 1 226 34 34 PRO CG C 28.059 0.3 1 227 34 34 PRO CD C 50.795 0.3 1 228 35 35 CYS HA H 4.308 0.020 1 229 35 35 CYS HB2 H 2.603 0.020 2 230 35 35 CYS HB3 H 3.055 0.020 2 231 35 35 CYS CA C 57.780 0.3 1 232 35 35 CYS CB C 31.235 0.3 1 233 35 35 CYS N N 113.100 0.3 1 234 36 36 MET HA H 3.937 0.020 1 235 36 36 MET HB2 H 2.517 0.020 2 236 36 36 MET HB3 H 2.032 0.020 2 237 36 36 MET HG2 H 2.566 0.020 2 238 36 36 MET HG3 H 2.222 0.020 2 239 36 36 MET CA C 57.021 0.3 1 240 36 36 MET CB C 28.515 0.3 1 241 36 36 MET CG C 32.530 0.3 1 242 36 36 MET N N 112.000 0.3 1 243 37 37 HIS HA H 4.445 0.020 1 244 37 37 HIS HB2 H 3.339 0.020 2 245 37 37 HIS HB3 H 2.809 0.020 2 246 37 37 HIS CA C 60.742 0.3 1 247 37 37 HIS CB C 31.079 0.3 1 248 37 37 HIS N N 122.481 0.3 1 249 38 38 LEU HA H 4.900 0.020 1 250 38 38 LEU HB2 H 1.237 0.020 2 251 38 38 LEU HB3 H 1.369 0.020 2 252 38 38 LEU CA C 53.848 0.3 1 253 38 38 LEU CB C 46.222 0.3 1 254 38 38 LEU CD2 C 25.388 0.3 1 255 38 38 LEU N N 123.516 0.3 1 256 39 39 PHE HA H 5.212 0.020 1 257 39 39 PHE HB2 H 3.411 0.020 2 258 39 39 PHE HB3 H 2.451 0.020 2 259 39 39 PHE CA C 55.438 0.3 1 260 39 39 PHE CB C 45.472 0.3 1 261 39 39 PHE N N 117.036 0.3 1 262 40 40 HIS HA H 4.685 0.020 1 263 40 40 HIS HB2 H 3.696 0.020 2 264 40 40 HIS HB3 H 3.974 0.020 2 265 40 40 HIS CA C 59.873 0.3 1 266 40 40 HIS CB C 31.142 0.3 1 267 40 40 HIS N N 118.984 0.3 1 268 41 41 GLN HA H 3.787 0.020 1 269 41 41 GLN HB2 H 2.026 0.020 2 270 41 41 GLN HB3 H 1.799 0.020 2 271 41 41 GLN HG2 H 2.298 0.020 2 272 41 41 GLN HG3 H 2.193 0.020 2 273 41 41 GLN HE21 H 6.678 0.020 1 274 41 41 GLN HE22 H 7.725 0.020 1 275 41 41 GLN CA C 59.799 0.3 1 276 41 41 GLN CB C 28.237 0.3 1 277 41 41 GLN CG C 33.103 0.3 1 278 41 41 GLN N N 125.672 0.3 1 279 41 41 GLN NE2 N 112.256 0.3 1 280 42 42 VAL HA H 3.944 0.020 1 281 42 42 VAL HB H 2.052 0.020 1 282 42 42 VAL CA C 65.059 0.3 1 283 42 42 VAL CB C 31.774 0.3 1 284 42 42 VAL N N 113.844 0.3 1 285 43 43 CYS HA H 4.033 0.020 1 286 43 43 CYS HB2 H 3.001 0.020 2 287 43 43 CYS HB3 H 3.046 0.020 2 288 43 43 CYS CA C 62.926 0.3 1 289 43 43 CYS CB C 29.336 0.3 1 290 43 43 CYS N N 117.674 0.3 1 291 44 44 VAL HA H 3.771 0.020 1 292 44 44 VAL HB H 1.644 0.020 1 293 44 44 VAL CA C 63.411 0.3 1 294 44 44 VAL CB C 32.700 0.3 1 295 44 44 VAL CG1 C 20.317 0.3 1 296 44 44 VAL CG2 C 22.807 0.3 1 297 44 44 VAL N N 117.878 0.3 1 298 45 45 ASP HA H 4.280 0.020 1 299 45 45 ASP HB2 H 2.728 0.020 2 300 45 45 ASP HB3 H 2.488 0.020 2 301 45 45 ASP CA C 57.476 0.3 1 302 45 45 ASP CB C 39.898 0.3 1 303 45 45 ASP N N 122.872 0.3 1 304 46 46 GLN HA H 4.049 0.020 1 305 46 46 GLN HB2 H 2.079 0.020 2 306 46 46 GLN HB3 H 1.637 0.020 2 307 46 46 GLN HG2 H 2.456 0.020 2 308 46 46 GLN HG3 H 2.353 0.020 2 309 46 46 GLN HE22 H 7.969 0.020 1 310 46 46 GLN CA C 57.842 0.3 1 311 46 46 GLN CB C 28.351 0.3 1 312 46 46 GLN CG C 33.881 0.3 1 313 46 46 GLN N N 116.199 0.3 1 314 46 46 GLN NE2 N 116.769 0.3 1 315 47 47 ALA HA H 4.148 0.020 1 316 47 47 ALA CA C 54.359 0.3 1 317 47 47 ALA CB C 18.332 0.3 1 318 47 47 ALA N N 122.521 0.3 1 319 48 48 LEU HA H 3.907 0.020 1 320 48 48 LEU HB2 H 1.763 0.020 2 321 48 48 LEU HB3 H 1.456 0.020 2 322 48 48 LEU CA C 55.820 0.3 1 323 48 48 LEU CB C 41.371 0.3 1 324 48 48 LEU N N 116.770 0.3 1 325 49 49 ILE HA H 3.791 0.020 1 326 49 49 ILE HB H 1.869 0.020 1 327 49 49 ILE HG12 H 1.639 0.020 2 328 49 49 ILE HG13 H 1.146 0.020 2 329 49 49 ILE CA C 63.691 0.3 1 330 49 49 ILE CB C 37.938 0.3 1 331 49 49 ILE CG1 C 28.160 0.3 1 332 49 49 ILE CG2 C 17.212 0.3 1 333 49 49 ILE CD1 C 12.968 0.3 1 334 49 49 ILE N N 117.633 0.3 1 335 50 50 THR HA H 4.213 0.020 1 336 50 50 THR HB H 4.714 0.020 1 337 50 50 THR CA C 63.015 0.3 1 338 50 50 THR CB C 69.665 0.3 1 339 50 50 THR N N 110.839 0.3 1 340 51 51 ASN HA H 4.681 0.020 1 341 51 51 ASN HB3 H 2.712 0.020 1 342 51 51 ASN CA C 53.219 0.3 1 343 51 51 ASN CB C 39.857 0.3 1 344 51 51 ASN N N 118.705 0.3 1 345 52 52 LYS HA H 4.161 0.020 1 346 52 52 LYS HB2 H 1.792 0.020 2 347 52 52 LYS HB3 H 1.952 0.020 2 348 52 52 LYS HG3 H 1.359 0.020 1 349 52 52 LYS HD2 H 1.659 0.020 2 350 52 52 LYS HD3 H 1.554 0.020 2 351 52 52 LYS CA C 56.119 0.3 1 352 52 52 LYS CB C 30.693 0.3 1 353 52 52 LYS CG C 24.941 0.3 1 354 52 52 LYS CD C 29.126 0.3 1 355 53 53 LYS HA H 4.757 0.020 1 356 53 53 LYS HB2 H 1.280 0.020 1 357 53 53 LYS CA C 54.068 0.3 1 358 53 53 LYS CB C 36.679 0.3 1 359 53 53 LYS N N 118.006 0.3 1 360 54 54 CYS HA H 4.119 0.020 1 361 54 54 CYS HB2 H 2.831 0.020 2 362 54 54 CYS HB3 H 3.068 0.020 2 363 54 54 CYS CA C 56.870 0.3 1 364 54 54 CYS CB C 31.429 0.3 1 365 54 54 CYS N N 123.251 0.3 1 366 58 58 ARG HA H 3.968 0.020 1 367 58 58 ARG HB2 H 1.940 0.020 2 368 58 58 ARG HB3 H 1.423 0.020 2 369 58 58 ARG HG3 H 3.064 0.020 1 370 58 58 ARG CA C 57.469 0.3 1 371 58 58 ARG CB C 26.688 0.3 1 372 58 58 ARG CG C 31.399 0.3 1 373 58 58 ARG N N 115.933 0.3 1 374 59 59 VAL HA H 4.057 0.020 1 375 59 59 VAL HB H 2.046 0.020 1 376 59 59 VAL CA C 62.783 0.3 1 377 59 59 VAL CB C 32.653 0.3 1 378 59 59 VAL CG2 C 21.091 0.3 1 379 59 59 VAL N N 118.898 0.3 1 380 60 60 ASP HA H 4.596 0.020 1 381 60 60 ASP HB2 H 2.467 0.020 2 382 60 60 ASP HB3 H 2.696 0.020 2 383 60 60 ASP CA C 55.269 0.3 1 384 60 60 ASP CB C 41.612 0.3 1 385 60 60 ASP N N 125.485 0.3 1 386 61 61 ILE HA H 4.110 0.020 1 387 61 61 ILE HB H 1.808 0.020 1 388 61 61 ILE HG12 H 1.311 0.020 2 389 61 61 ILE HG13 H 1.129 0.020 2 390 61 61 ILE CA C 61.567 0.3 1 391 61 61 ILE CB C 38.191 0.3 1 392 61 61 ILE CG1 C 26.770 0.3 1 393 61 61 ILE CG2 C 18.157 0.3 1 394 61 61 ILE CD1 C 13.940 0.3 1 395 61 61 ILE N N 119.985 0.3 1 396 62 62 GLU HA H 4.266 0.020 1 397 62 62 GLU HB2 H 2.013 0.020 2 398 62 62 GLU HB3 H 1.873 0.020 2 399 62 62 GLU CA C 55.943 0.3 1 400 62 62 GLU CB C 30.355 0.3 1 401 62 62 GLU N N 122.512 0.3 1 402 63 63 ALA HA H 4.208 0.020 1 403 63 63 ALA CA C 52.355 0.3 1 404 63 63 ALA CB C 19.209 0.3 1 405 63 63 ALA N N 124.328 0.3 1 406 64 64 GLN HA H 4.266 0.020 1 407 64 64 GLN HB2 H 1.893 0.020 2 408 64 64 GLN HB3 H 2.295 0.020 2 409 64 64 GLN CA C 55.186 0.3 1 410 64 64 GLN CB C 29.491 0.3 1 411 64 64 GLN N N 119.250 0.3 1 412 65 65 LEU HA H 4.547 0.020 1 413 65 65 LEU CA C 52.920 0.3 1 414 65 65 LEU N N 124.973 0.3 1 415 67 67 SER HA H 4.443 0.020 1 416 67 67 SER CA C 58.228 0.3 1 417 67 67 SER CB C 63.859 0.3 1 418 67 67 SER N N 115.998 0.3 1 419 68 68 GLU HA H 4.450 0.020 1 420 68 68 GLU CA C 55.433 0.3 1 421 68 68 GLU N N 122.021 0.3 1 stop_ save_