data_25351 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignments of the H962C mutant from Arkadia (RNF111) E3 RING domain ; _BMRB_accession_number 25351 _BMRB_flat_file_name bmr25351.str _Entry_type original _Submission_date 2014-11-19 _Accession_date 2014-11-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'H962C mutant of Arkadia RING domain is consisted of 69aa: K922-S994 (Uniprot id of Wt domain:Q 6ZNA4)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marousis Konstantinos D. . 2 Tsapardoni Stamatina . . 3 Birkou Maria . . 4 Chasapis Christos T. . 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" 374 "13C chemical shifts" 291 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-11 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)' stop_ _Original_release_date 2014-11-19 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 published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28647409 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Birkou Maria . . 2 Chasapis Christos T. . 3 Marousis Konstantinos D. . 4 Loutsidou Ariadni K. . 5 Bentrop Detlef . . 6 Lelli Moreno . . 7 Herrmann Torsten . . 8 Carthy Jonathon M. . 9 Episkopou Vasso . . 10 Spyroulias Georgios A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 429 _Journal_issue 15 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2373 _Page_last 2386 _Year 2017 _Details . loop_ _Keyword Arkadia 'E3 ubiquitin ligase' 'RING C4HC3' 'RING finger domain' RING-CH RNF111 TGF-b 'UbcH5b E2 enzyme' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RING finger monomer' _Enzyme_commission_number 'Enzyme class:6.3.2 by Uniprot' loop_ _Mol_system_component_name _Mol_label entity $entity 'zinc ion, 1' $entity_ZN 'zinc ion, 2' $entity_ZN stop_ _System_molecular_weight 7917 _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 Monomer save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7917 _Mol_thiol_state 'all free' loop_ _Biological_function 'E3 Ubiquitin Ligase' 'Transforming growth factor beta receptor signaling pathway' 'protein polyubiquitination' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MKQDGEEGTEEDTEEKCTIC LSILEEGEDVRRLPCMCLFH QVCVDQWLITNKKCPICRVD IEAQLPSES ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 GLN 4 ASP 5 GLY 6 GLU 7 GLU 8 GLY 9 THR 10 GLU 11 GLU 12 ASP 13 THR 14 GLU 15 GLU 16 LYS 17 CYS 18 THR 19 ILE 20 CYS 21 LEU 22 SER 23 ILE 24 LEU 25 GLU 26 GLU 27 GLY 28 GLU 29 ASP 30 VAL 31 ARG 32 ARG 33 LEU 34 PRO 35 CYS 36 MET 37 CYS 38 LEU 39 PHE 40 HIS 41 GLN 42 VAL 43 CYS 44 VAL 45 ASP 46 GLN 47 TRP 48 LEU 49 ILE 50 THR 51 ASN 52 LYS 53 LYS 54 CYS 55 PRO 56 ILE 57 CYS 58 ARG 59 VAL 60 ASP 61 ILE 62 GLU 63 ALA 64 GLN 65 LEU 66 PRO 67 SER 68 GLU 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 RNF111 . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (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 $entity 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 $entity '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 $entity 0.40 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.30 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.5.5 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 600 _Details 'equipped with Cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'equipped with Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 0 . 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 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 '3D 1H-15N NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCACO' '3D HN(COCA)CB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 H H 8.584 0.020 1 2 1 1 MET HA H 4.387 0.020 1 3 1 1 MET C C 176.137 0.3 1 4 1 1 MET CA C 55.518 0.3 1 5 1 1 MET CB C 32.658 0.3 1 6 1 1 MET N N 122.506 0.3 1 7 2 2 LYS H H 8.412 0.020 1 8 2 2 LYS HA H 4.304 0.020 1 9 2 2 LYS C C 176.546 0.3 1 10 2 2 LYS CA C 56.334 0.3 1 11 2 2 LYS CB C 32.898 0.3 1 12 2 2 LYS N N 123.111 0.3 1 13 3 3 GLN H H 8.563 0.020 1 14 3 3 GLN HA H 4.339 0.020 1 15 3 3 GLN HB2 H 1.911 0.020 1 16 3 3 GLN HB3 H 1.911 0.020 1 17 3 3 GLN C C 175.684 0.3 1 18 3 3 GLN CA C 55.645 0.3 1 19 3 3 GLN CB C 29.393 0.3 1 20 3 3 GLN N N 122.151 0.3 1 21 4 4 ASP H H 8.439 0.020 1 22 4 4 ASP HA H 4.572 0.020 1 23 4 4 ASP HB2 H 2.715 0.020 1 24 4 4 ASP HB3 H 2.715 0.020 1 25 4 4 ASP C C 176.546 0.3 1 26 4 4 ASP CA C 54.727 0.3 1 27 4 4 ASP CB C 41.145 0.3 1 28 4 4 ASP N N 121.544 0.3 1 29 5 5 GLY H H 8.389 0.020 1 30 5 5 GLY HA2 H 4.028 0.020 2 31 5 5 GLY HA3 H 3.912 0.020 2 32 5 5 GLY C C 174.258 0.3 1 33 5 5 GLY CA C 45.381 0.3 1 34 5 5 GLY N N 109.494 0.3 1 35 6 6 GLU H H 8.207 0.020 1 36 6 6 GLU HA H 4.304 0.020 1 37 6 6 GLU HB2 H 2.062 0.020 2 38 6 6 GLU HB3 H 1.939 0.020 2 39 6 6 GLU HG2 H 2.231 0.020 1 40 6 6 GLU HG3 H 2.231 0.020 1 41 6 6 GLU C C 176.634 0.3 1 42 6 6 GLU CA C 56.278 0.3 1 43 6 6 GLU CB C 30.394 0.3 1 44 6 6 GLU CG C 36.199 0.3 1 45 6 6 GLU N N 120.365 0.3 1 46 7 7 GLU H H 8.617 0.020 1 47 7 7 GLU HA H 4.294 0.020 1 48 7 7 GLU HB2 H 2.256 0.020 1 49 7 7 GLU HB3 H 2.256 0.020 1 50 7 7 GLU HG2 H 2.266 0.020 1 51 7 7 GLU HG3 H 2.266 0.020 1 52 7 7 GLU C C 177.058 0.3 1 53 7 7 GLU CA C 56.921 0.3 1 54 7 7 GLU CB C 30.146 0.3 1 55 7 7 GLU CG C 36.217 0.3 1 56 7 7 GLU N N 122.130 0.3 1 57 8 8 GLY H H 8.521 0.020 1 58 8 8 GLY HA2 H 4.030 0.020 1 59 8 8 GLY HA3 H 4.030 0.020 1 60 8 8 GLY C C 174.279 0.3 1 61 8 8 GLY CA C 45.304 0.3 1 62 8 8 GLY N N 110.255 0.3 1 63 9 9 THR H H 8.095 0.020 1 64 9 9 THR HA H 4.403 0.020 1 65 9 9 THR HB H 4.245 0.020 1 66 9 9 THR HG2 H 1.171 0.020 1 67 9 9 THR C C 174.729 0.3 1 68 9 9 THR CA C 61.531 0.3 1 69 9 9 THR CB C 70.038 0.3 1 70 9 9 THR CG2 C 21.560 0.3 1 71 9 9 THR N N 113.236 0.3 1 72 10 10 GLU H H 8.597 0.020 1 73 10 10 GLU HA H 4.316 0.020 1 74 10 10 GLU HB2 H 2.131 0.020 1 75 10 10 GLU HB3 H 2.131 0.020 1 76 10 10 GLU HG2 H 2.258 0.020 1 77 10 10 GLU HG3 H 2.258 0.020 1 78 10 10 GLU C C 176.415 0.3 1 79 10 10 GLU CA C 56.390 0.3 1 80 10 10 GLU CB C 30.385 0.3 1 81 10 10 GLU CG C 36.270 0.3 1 82 10 10 GLU N N 123.392 0.3 1 83 11 11 GLU HA H 4.172 0.020 1 84 11 11 GLU HB2 H 1.872 0.020 2 85 11 11 GLU HB3 H 2.025 0.020 2 86 11 11 GLU C C 176.380 0.3 1 87 11 11 GLU CA C 56.530 0.3 1 88 11 11 GLU CB C 30.396 0.3 1 89 12 12 ASP H H 8.439 0.020 1 90 12 12 ASP HA H 4.271 0.020 1 91 12 12 ASP HB2 H 2.732 0.020 2 92 12 12 ASP HB3 H 2.610 0.020 2 93 12 12 ASP C C 176.417 0.3 1 94 12 12 ASP CA C 54.357 0.3 1 95 12 12 ASP CB C 41.152 0.3 1 96 12 12 ASP N N 121.895 0.3 1 97 13 13 THR H H 8.168 0.020 1 98 13 13 THR HA H 4.311 0.020 1 99 13 13 THR HB H 4.245 0.020 1 100 13 13 THR HG2 H 1.171 0.020 1 101 13 13 THR C C 174.483 0.3 1 102 13 13 THR CA C 61.661 0.3 1 103 13 13 THR CB C 69.693 0.3 1 104 13 13 THR CG2 C 21.328 0.3 1 105 13 13 THR N N 114.296 0.3 1 106 14 14 GLU H H 8.341 0.020 1 107 14 14 GLU HA H 4.275 0.020 1 108 14 14 GLU HB2 H 1.883 0.020 1 109 14 14 GLU HB3 H 1.883 0.020 1 110 14 14 GLU HG2 H 2.161 0.020 1 111 14 14 GLU HG3 H 2.161 0.020 1 112 14 14 GLU C C 175.939 0.3 1 113 14 14 GLU CA C 56.302 0.3 1 114 14 14 GLU CB C 30.529 0.3 1 115 14 14 GLU CG C 36.268 0.3 1 116 14 14 GLU N N 123.155 0.3 1 117 15 15 GLU H H 8.604 0.020 1 118 15 15 GLU HA H 4.270 0.020 1 119 15 15 GLU HB2 H 1.877 0.020 1 120 15 15 GLU HB3 H 1.877 0.020 1 121 15 15 GLU HG2 H 2.212 0.020 1 122 15 15 GLU HG3 H 2.212 0.020 1 123 15 15 GLU C C 175.278 0.3 1 124 15 15 GLU CA C 56.246 0.3 1 125 15 15 GLU CB C 30.146 0.3 1 126 15 15 GLU CG C 36.257 0.3 1 127 15 15 GLU N N 123.225 0.3 1 128 16 16 LYS H H 8.244 0.020 1 129 16 16 LYS HA H 4.602 0.020 1 130 16 16 LYS HB2 H 1.405 0.020 2 131 16 16 LYS HB3 H 1.325 0.020 2 132 16 16 LYS HG2 H 1.179 0.020 2 133 16 16 LYS HG3 H 1.038 0.020 2 134 16 16 LYS HD2 H 1.466 0.020 1 135 16 16 LYS HD3 H 1.466 0.020 1 136 16 16 LYS HE2 H 2.843 0.020 1 137 16 16 LYS HE3 H 2.843 0.020 1 138 16 16 LYS C C 175.167 0.3 1 139 16 16 LYS CA C 54.484 0.3 1 140 16 16 LYS CB C 35.395 0.3 1 141 16 16 LYS CG C 24.881 0.3 1 142 16 16 LYS CD C 29.136 0.3 1 143 16 16 LYS CE C 41.934 0.3 1 144 16 16 LYS N N 120.410 0.3 1 145 17 17 CYS H H 8.334 0.020 1 146 17 17 CYS HA H 4.411 0.020 1 147 17 17 CYS HB2 H 3.471 0.020 2 148 17 17 CYS HB3 H 2.288 0.020 2 149 17 17 CYS C C 177.497 0.3 1 150 17 17 CYS CA C 58.527 0.3 1 151 17 17 CYS CB C 31.401 0.3 1 152 17 17 CYS N N 124.053 0.3 1 153 18 18 THR H H 8.954 0.020 1 154 18 18 THR HA H 3.951 0.020 1 155 18 18 THR HB H 4.058 0.020 1 156 18 18 THR HG2 H 1.209 0.020 1 157 18 18 THR C C 174.150 0.3 1 158 18 18 THR CA C 65.254 0.3 1 159 18 18 THR CB C 68.656 0.3 1 160 18 18 THR CG2 C 22.080 0.3 1 161 18 18 THR N N 123.049 0.3 1 162 19 19 ILE H H 8.227 0.020 1 163 19 19 ILE HA H 3.913 0.020 1 164 19 19 ILE HB H 1.764 0.020 1 165 19 19 ILE HG12 H 1.394 0.020 2 166 19 19 ILE HG13 H 0.492 0.020 2 167 19 19 ILE HG2 H 1.019 0.020 1 168 19 19 ILE HD1 H 0.220 0.020 1 169 19 19 ILE C C 176.289 0.3 1 170 19 19 ILE CA C 64.350 0.3 1 171 19 19 ILE CB C 38.896 0.3 1 172 19 19 ILE CG1 C 28.279 0.3 1 173 19 19 ILE CG2 C 16.676 0.3 1 174 19 19 ILE CD1 C 12.801 0.3 1 175 19 19 ILE N N 120.675 0.3 1 176 20 20 CYS H H 7.709 0.020 1 177 20 20 CYS HA H 4.905 0.020 1 178 20 20 CYS HB2 H 3.330 0.020 2 179 20 20 CYS HB3 H 3.157 0.020 2 180 20 20 CYS C C 176.226 0.3 1 181 20 20 CYS CA C 58.583 0.3 1 182 20 20 CYS CB C 31.348 0.3 1 183 20 20 CYS N N 116.237 0.3 1 184 21 21 LEU H H 8.230 0.020 1 185 21 21 LEU HA H 4.040 0.020 1 186 21 21 LEU HB2 H 2.168 0.020 2 187 21 21 LEU HB3 H 1.687 0.020 2 188 21 21 LEU HG H 1.452 0.020 1 189 21 21 LEU HD1 H 0.900 0.020 1 190 21 21 LEU HD2 H 0.823 0.020 1 191 21 21 LEU C C 175.814 0.3 1 192 21 21 LEU CA C 56.909 0.3 1 193 21 21 LEU CB C 38.404 0.3 1 194 21 21 LEU CG C 26.996 0.3 1 195 21 21 LEU CD1 C 25.048 0.3 1 196 21 21 LEU CD2 C 22.841 0.3 1 197 21 21 LEU N N 119.969 0.3 1 198 22 22 SER H H 8.480 0.020 1 199 22 22 SER HA H 4.891 0.020 1 200 22 22 SER HB2 H 4.089 0.020 1 201 22 22 SER HB3 H 4.089 0.020 1 202 22 22 SER C C 173.653 0.3 1 203 22 22 SER CA C 58.072 0.3 1 204 22 22 SER CB C 64.667 0.3 1 205 22 22 SER N N 116.295 0.3 1 206 23 23 ILE H H 8.354 0.020 1 207 23 23 ILE HA H 4.038 0.020 1 208 23 23 ILE HB H 1.814 0.020 1 209 23 23 ILE HG12 H 1.536 0.020 2 210 23 23 ILE HG13 H 1.142 0.020 2 211 23 23 ILE HG2 H 0.871 0.020 1 212 23 23 ILE HD1 H 0.829 0.020 1 213 23 23 ILE C C 175.565 0.3 1 214 23 23 ILE CA C 61.975 0.3 1 215 23 23 ILE CB C 38.900 0.3 1 216 23 23 ILE CG1 C 28.213 0.3 1 217 23 23 ILE CG2 C 17.567 0.3 1 218 23 23 ILE CD1 C 13.065 0.3 1 219 23 23 ILE N N 121.941 0.3 1 220 24 24 LEU H H 8.055 0.020 1 221 24 24 LEU HA H 4.270 0.020 1 222 24 24 LEU HB2 H 1.451 0.020 2 223 24 24 LEU HB3 H 1.089 0.020 2 224 24 24 LEU HG H 1.147 0.020 1 225 24 24 LEU HD1 H 0.393 0.020 1 226 24 24 LEU HD2 H 0.065 0.020 1 227 24 24 LEU C C 175.665 0.3 1 228 24 24 LEU CA C 53.972 0.3 1 229 24 24 LEU CB C 41.165 0.3 1 230 24 24 LEU CG C 26.197 0.3 1 231 24 24 LEU CD1 C 25.970 0.3 1 232 24 24 LEU CD2 C 23.628 0.3 1 233 24 24 LEU N N 126.090 0.3 1 234 25 25 GLU H H 8.975 0.020 1 235 25 25 GLU HA H 4.454 0.020 1 236 25 25 GLU HB2 H 2.043 0.020 2 237 25 25 GLU HB3 H 1.773 0.020 2 238 25 25 GLU HG2 H 2.303 0.020 2 239 25 25 GLU HG3 H 2.195 0.020 2 240 25 25 GLU C C 176.898 0.3 1 241 25 25 GLU CA C 54.989 0.3 1 242 25 25 GLU CB C 31.391 0.3 1 243 25 25 GLU CG C 36.077 0.3 1 244 25 25 GLU N N 125.501 0.3 1 245 26 26 GLU H H 8.772 0.020 1 246 26 26 GLU HA H 4.057 0.020 1 247 26 26 GLU HB2 H 1.974 0.020 1 248 26 26 GLU HB3 H 1.974 0.020 1 249 26 26 GLU HG2 H 2.280 0.020 1 250 26 26 GLU HG3 H 2.280 0.020 1 251 26 26 GLU C C 177.444 0.3 1 252 26 26 GLU CA C 58.199 0.3 1 253 26 26 GLU CB C 29.387 0.3 1 254 26 26 GLU CG C 36.001 0.3 1 255 26 26 GLU N N 123.629 0.3 1 256 27 27 GLY H H 8.743 0.020 1 257 27 27 GLY HA2 H 4.264 0.020 2 258 27 27 GLY HA3 H 3.795 0.020 2 259 27 27 GLY C C 174.926 0.3 1 260 27 27 GLY CA C 45.014 0.3 1 261 27 27 GLY N N 112.976 0.3 1 262 28 28 GLU H H 7.729 0.020 1 263 28 28 GLU HA H 4.403 0.020 1 264 28 28 GLU HB2 H 2.309 0.020 2 265 28 28 GLU HB3 H 2.002 0.020 2 266 28 28 GLU HG2 H 2.400 0.020 1 267 28 28 GLU HG3 H 2.400 0.020 1 268 28 28 GLU C C 176.381 0.3 1 269 28 28 GLU CA C 56.406 0.3 1 270 28 28 GLU CB C 31.028 0.3 1 271 28 28 GLU CG C 37.794 0.3 1 272 28 28 GLU N N 119.148 0.3 1 273 29 29 ASP H H 8.878 0.020 1 274 29 29 ASP HA H 4.823 0.020 1 275 29 29 ASP HB2 H 2.764 0.020 1 276 29 29 ASP HB3 H 2.764 0.020 1 277 29 29 ASP C C 176.330 0.3 1 278 29 29 ASP CA C 54.794 0.3 1 279 29 29 ASP CB C 40.400 0.3 1 280 29 29 ASP N N 121.414 0.3 1 281 30 30 VAL H H 8.571 0.020 1 282 30 30 VAL HA H 4.958 0.020 1 283 30 30 VAL HB H 2.024 0.020 1 284 30 30 VAL HG1 H 0.870 0.020 1 285 30 30 VAL HG2 H 0.799 0.020 1 286 30 30 VAL C C 174.604 0.3 1 287 30 30 VAL CA C 60.252 0.3 1 288 30 30 VAL CB C 35.149 0.3 1 289 30 30 VAL CG1 C 18.725 0.3 1 290 30 30 VAL CG2 C 22.084 0.3 1 291 30 30 VAL N N 121.640 0.3 1 292 31 31 ARG H H 9.060 0.020 1 293 31 31 ARG HA H 4.585 0.020 1 294 31 31 ARG HB2 H 1.650 0.020 2 295 31 31 ARG HB3 H 1.566 0.020 2 296 31 31 ARG HG2 H 1.623 0.020 2 297 31 31 ARG HG3 H 1.394 0.020 2 298 31 31 ARG HD2 H 3.149 0.020 1 299 31 31 ARG HD3 H 3.149 0.020 1 300 31 31 ARG C C 172.938 0.3 1 301 31 31 ARG CA C 54.872 0.3 1 302 31 31 ARG CB C 33.886 0.3 1 303 31 31 ARG CG C 26.876 0.3 1 304 31 31 ARG CD C 42.959 0.3 1 305 31 31 ARG N N 122.844 0.3 1 306 32 32 ARG H H 8.785 0.020 1 307 32 32 ARG HA H 5.209 0.020 1 308 32 32 ARG HB2 H 1.745 0.020 2 309 32 32 ARG HB3 H 1.591 0.020 2 310 32 32 ARG HG2 H 1.628 0.020 2 311 32 32 ARG HG3 H 1.394 0.020 2 312 32 32 ARG HD2 H 3.225 0.020 2 313 32 32 ARG HD3 H 3.091 0.020 2 314 32 32 ARG C C 177.372 0.3 1 315 32 32 ARG CA C 54.061 0.3 1 316 32 32 ARG CB C 31.644 0.3 1 317 32 32 ARG CG C 27.758 0.3 1 318 32 32 ARG CD C 43.560 0.3 1 319 32 32 ARG N N 127.217 0.3 1 320 33 33 LEU H H 8.725 0.020 1 321 33 33 LEU HA H 4.738 0.020 1 322 33 33 LEU HB2 H 2.515 0.020 2 323 33 33 LEU HB3 H 1.983 0.020 2 324 33 33 LEU HG H 1.956 0.020 1 325 33 33 LEU HD1 H 1.087 0.020 1 326 33 33 LEU HD2 H 0.917 0.020 1 327 33 33 LEU C C 177.628 0.3 1 328 33 33 LEU CA C 54.224 0.3 1 329 33 33 LEU CB C 41.645 0.3 1 330 33 33 LEU CG C 27.669 0.3 1 331 33 33 LEU CD1 C 25.633 0.3 1 332 33 33 LEU CD2 C 21.959 0.3 1 333 33 33 LEU N N 126.879 0.3 1 334 34 34 PRO HA H 4.353 0.020 1 335 34 34 PRO HB2 H 2.460 0.020 2 336 34 34 PRO HB3 H 2.044 0.020 2 337 34 34 PRO HG2 H 2.325 0.020 2 338 34 34 PRO HG3 H 2.090 0.020 2 339 34 34 PRO HD2 H 3.950 0.020 1 340 34 34 PRO HD3 H 3.950 0.020 1 341 34 34 PRO C C 176.259 0.3 1 342 34 34 PRO CA C 65.768 0.3 1 343 34 34 PRO CB C 31.653 0.3 1 344 34 34 PRO CG C 28.167 0.3 1 345 34 34 PRO CD C 50.946 0.3 1 346 35 35 CYS H H 7.542 0.020 1 347 35 35 CYS HA H 4.402 0.020 1 348 35 35 CYS HB2 H 2.652 0.020 2 349 35 35 CYS HB3 H 3.447 0.020 2 350 35 35 CYS C C 176.167 0.3 1 351 35 35 CYS CA C 58.414 0.3 1 352 35 35 CYS CB C 31.390 0.3 1 353 35 35 CYS N N 114.136 0.3 1 354 36 36 MET H H 8.368 0.020 1 355 36 36 MET HA H 4.104 0.020 1 356 36 36 MET HB2 H 2.863 0.020 2 357 36 36 MET HB3 H 2.201 0.020 2 358 36 36 MET HG2 H 2.367 0.020 2 359 36 36 MET HG3 H 2.734 0.020 2 360 36 36 MET C C 176.197 0.3 1 361 36 36 MET CA C 57.684 0.3 1 362 36 36 MET CB C 28.775 0.3 1 363 36 36 MET CG C 32.912 0.3 1 364 36 36 MET N N 114.295 0.3 1 365 37 37 CYS H H 8.265 0.020 1 366 37 37 CYS HA H 3.864 0.020 1 367 37 37 CYS HB2 H 2.734 0.020 2 368 37 37 CYS HB3 H 2.613 0.020 2 369 37 37 CYS C C 173.322 0.3 1 370 37 37 CYS CA C 62.936 0.3 1 371 37 37 CYS CB C 31.390 0.3 1 372 37 37 CYS N N 127.165 0.3 1 373 38 38 LEU H H 7.774 0.020 1 374 38 38 LEU HA H 4.740 0.020 1 375 38 38 LEU HB2 H 1.388 0.020 2 376 38 38 LEU HB3 H 1.138 0.020 2 377 38 38 LEU HG H 1.225 0.020 1 378 38 38 LEU HD1 H 0.681 0.020 1 379 38 38 LEU HD2 H 0.681 0.020 1 380 38 38 LEU C C 174.481 0.3 1 381 38 38 LEU CA C 54.096 0.3 1 382 38 38 LEU CB C 46.155 0.3 1 383 38 38 LEU CG C 26.591 0.3 1 384 38 38 LEU CD1 C 25.490 0.3 1 385 38 38 LEU CD2 C 23.958 0.3 1 386 38 38 LEU N N 123.442 0.3 1 387 39 39 PHE H H 8.099 0.020 1 388 39 39 PHE HA H 5.065 0.020 1 389 39 39 PHE HB2 H 3.491 0.020 2 390 39 39 PHE HB3 H 2.421 0.020 2 391 39 39 PHE HD1 H 7.175 0.020 3 392 39 39 PHE HD2 H 7.187 0.020 3 393 39 39 PHE HE1 H 7.263 0.020 1 394 39 39 PHE C C 176.519 0.3 1 395 39 39 PHE CA C 55.703 0.3 1 396 39 39 PHE CB C 45.669 0.3 1 397 39 39 PHE CD1 C 131.453 0.3 1 398 39 39 PHE CD2 C 131.313 0.3 1 399 39 39 PHE CE1 C 129.636 0.3 1 400 39 39 PHE N N 118.196 0.3 1 401 40 40 HIS H H 8.504 0.020 1 402 40 40 HIS HA H 4.737 0.020 1 403 40 40 HIS HB2 H 4.009 0.020 2 404 40 40 HIS HB3 H 3.731 0.020 2 405 40 40 HIS HD2 H 6.979 0.020 1 406 40 40 HIS HE1 H 7.326 0.020 1 407 40 40 HIS C C 176.857 0.3 1 408 40 40 HIS CA C 60.063 0.3 1 409 40 40 HIS CB C 31.274 0.3 1 410 40 40 HIS CD2 C 118.469 0.3 1 411 40 40 HIS CE1 C 137.972 0.3 1 412 40 40 HIS N N 118.334 0.3 1 413 41 41 GLN H H 8.998 0.020 1 414 41 41 GLN HA H 3.790 0.020 1 415 41 41 GLN HB2 H 2.058 0.020 2 416 41 41 GLN HB3 H 1.806 0.020 2 417 41 41 GLN HG2 H 2.347 0.020 2 418 41 41 GLN HG3 H 2.241 0.020 2 419 41 41 GLN C C 177.407 0.3 1 420 41 41 GLN CA C 59.998 0.3 1 421 41 41 GLN CB C 28.159 0.3 1 422 41 41 GLN CG C 33.140 0.3 1 423 41 41 GLN N N 125.709 0.3 1 424 42 42 VAL H H 8.756 0.020 1 425 42 42 VAL HA H 3.996 0.020 1 426 42 42 VAL HB H 2.092 0.020 1 427 42 42 VAL HG1 H 1.101 0.020 1 428 42 42 VAL HG2 H 1.029 0.020 1 429 42 42 VAL C C 178.363 0.3 1 430 42 42 VAL CA C 65.504 0.3 1 431 42 42 VAL CB C 31.648 0.3 1 432 42 42 VAL CG1 C 21.057 0.3 1 433 42 42 VAL CG2 C 21.568 0.3 1 434 42 42 VAL N N 115.058 0.3 1 435 43 43 CYS H H 6.539 0.020 1 436 43 43 CYS HA H 4.083 0.020 1 437 43 43 CYS HB2 H 3.030 0.020 1 438 43 43 CYS HB3 H 3.030 0.020 1 439 43 43 CYS C C 177.601 0.3 1 440 43 43 CYS CA C 63.197 0.3 1 441 43 43 CYS CB C 29.149 0.3 1 442 43 43 CYS N N 117.935 0.3 1 443 44 44 VAL H H 8.020 0.020 1 444 44 44 VAL HA H 3.866 0.020 1 445 44 44 VAL HB H 1.733 0.020 1 446 44 44 VAL HG1 H 0.993 0.020 1 447 44 44 VAL HG2 H 0.630 0.020 1 448 44 44 VAL C C 176.068 0.3 1 449 44 44 VAL CA C 64.480 0.3 1 450 44 44 VAL CB C 31.880 0.3 1 451 44 44 VAL CG1 C 20.522 0.3 1 452 44 44 VAL CG2 C 23.411 0.3 1 453 44 44 VAL N N 119.462 0.3 1 454 45 45 ASP H H 8.440 0.020 1 455 45 45 ASP HA H 4.430 0.020 1 456 45 45 ASP HB2 H 2.818 0.020 2 457 45 45 ASP HB3 H 2.553 0.020 2 458 45 45 ASP C C 179.253 0.3 1 459 45 45 ASP CA C 58.004 0.3 1 460 45 45 ASP CB C 39.654 0.3 1 461 45 45 ASP N N 123.511 0.3 1 462 46 46 GLN H H 7.594 0.020 1 463 46 46 GLN HA H 4.130 0.020 1 464 46 46 GLN HB2 H 2.239 0.020 1 465 46 46 GLN HB3 H 2.239 0.020 1 466 46 46 GLN HG2 H 2.520 0.020 1 467 46 46 GLN HG3 H 2.520 0.020 1 468 46 46 GLN C C 178.873 0.3 1 469 46 46 GLN CA C 58.197 0.3 1 470 46 46 GLN CB C 28.390 0.3 1 471 46 46 GLN CG C 33.939 0.3 1 472 46 46 GLN N N 116.877 0.3 1 473 47 47 TRP H H 8.094 0.020 1 474 47 47 TRP HA H 4.251 0.020 1 475 47 47 TRP HB2 H 3.499 0.020 2 476 47 47 TRP HB3 H 3.393 0.020 2 477 47 47 TRP HD1 H 6.715 0.020 1 478 47 47 TRP HE3 H 7.633 0.020 1 479 47 47 TRP HZ2 H 7.291 0.020 1 480 47 47 TRP HZ3 H 7.198 0.020 1 481 47 47 TRP C C 177.980 0.3 1 482 47 47 TRP CA C 60.633 0.3 1 483 47 47 TRP CB C 29.644 0.3 1 484 47 47 TRP CD1 C 125.041 0.3 1 485 47 47 TRP CZ2 C 114.416 0.3 1 486 47 47 TRP CZ3 C 125.255 0.3 1 487 47 47 TRP N N 123.582 0.3 1 488 48 48 LEU H H 8.309 0.020 1 489 48 48 LEU HA H 4.602 0.020 1 490 48 48 LEU HB2 H 1.918 0.020 2 491 48 48 LEU HB3 H 1.615 0.020 2 492 48 48 LEU HG H 2.025 0.020 1 493 48 48 LEU HD1 H 0.922 0.020 1 494 48 48 LEU HD2 H 0.967 0.020 1 495 48 48 LEU C C 177.807 0.3 1 496 48 48 LEU CA C 55.826 0.3 1 497 48 48 LEU CB C 42.401 0.3 1 498 48 48 LEU CG C 27.185 0.3 1 499 48 48 LEU CD1 C 25.969 0.3 1 500 48 48 LEU CD2 C 22.938 0.3 1 501 48 48 LEU N N 116.404 0.3 1 502 49 49 ILE H H 7.415 0.020 1 503 49 49 ILE HA H 3.749 0.020 1 504 49 49 ILE HB H 1.918 0.020 1 505 49 49 ILE HG12 H 1.205 0.020 1 506 49 49 ILE HG13 H 1.205 0.020 1 507 49 49 ILE HG2 H 0.919 0.020 1 508 49 49 ILE HD1 H 0.917 0.020 1 509 49 49 ILE C C 178.016 0.3 1 510 49 49 ILE CA C 64.867 0.3 1 511 49 49 ILE CB C 37.459 0.3 1 512 49 49 ILE CG1 C 28.301 0.3 1 513 49 49 ILE CG2 C 17.189 0.3 1 514 49 49 ILE CD1 C 12.681 0.3 1 515 49 49 ILE N N 119.092 0.3 1 516 50 50 THR H H 6.983 0.020 1 517 50 50 THR HA H 4.403 0.020 1 518 50 50 THR HB H 4.091 0.020 1 519 50 50 THR HG2 H 1.060 0.020 1 520 50 50 THR C C 173.968 0.3 1 521 50 50 THR CA C 61.274 0.3 1 522 50 50 THR CB C 70.161 0.3 1 523 50 50 THR CG2 C 21.818 0.3 1 524 50 50 THR N N 105.010 0.3 1 525 51 51 ASN H H 7.663 0.020 1 526 51 51 ASN HA H 4.609 0.020 1 527 51 51 ASN HB2 H 1.897 0.020 2 528 51 51 ASN HB3 H 1.280 0.020 2 529 51 51 ASN C C 173.643 0.3 1 530 51 51 ASN CA C 53.203 0.3 1 531 51 51 ASN CB C 41.171 0.3 1 532 51 51 ASN N N 120.552 0.3 1 533 52 52 LYS H H 8.444 0.020 1 534 52 52 LYS HA H 4.458 0.020 1 535 52 52 LYS HB2 H 2.081 0.020 2 536 52 52 LYS HB3 H 1.702 0.020 2 537 52 52 LYS HG2 H 1.365 0.020 1 538 52 52 LYS HG3 H 1.365 0.020 1 539 52 52 LYS HD2 H 1.671 0.020 1 540 52 52 LYS HD3 H 1.671 0.020 1 541 52 52 LYS HE2 H 2.909 0.020 1 542 52 52 LYS HE3 H 2.909 0.020 1 543 52 52 LYS C C 175.563 0.3 1 544 52 52 LYS CA C 55.379 0.3 1 545 52 52 LYS CB C 32.980 0.3 1 546 52 52 LYS CG C 24.655 0.3 1 547 52 52 LYS CD C 28.659 0.3 1 548 52 52 LYS CE C 42.202 0.3 1 549 52 52 LYS N N 117.209 0.3 1 550 53 53 LYS H H 7.565 0.020 1 551 53 53 LYS HA H 4.999 0.020 1 552 53 53 LYS HB2 H 1.652 0.020 2 553 53 53 LYS HB3 H 1.424 0.020 2 554 53 53 LYS HG2 H 1.326 0.020 1 555 53 53 LYS HG3 H 1.326 0.020 1 556 53 53 LYS HD2 H 1.585 0.020 1 557 53 53 LYS HD3 H 1.585 0.020 1 558 53 53 LYS HE2 H 3.035 0.020 1 559 53 53 LYS HE3 H 3.035 0.020 1 560 53 53 LYS C C 175.177 0.3 1 561 53 53 LYS CA C 54.220 0.3 1 562 53 53 LYS CB C 36.402 0.3 1 563 53 53 LYS CG C 25.067 0.3 1 564 53 53 LYS CD C 29.305 0.3 1 565 53 53 LYS CE C 42.200 0.3 1 566 53 53 LYS N N 117.170 0.3 1 567 54 54 CYS H H 8.389 0.020 1 568 54 54 CYS HA H 4.196 0.020 1 569 54 54 CYS HB2 H 3.141 0.020 2 570 54 54 CYS HB3 H 2.950 0.020 2 571 54 54 CYS C C 176.577 0.3 1 572 54 54 CYS CA C 57.226 0.3 1 573 54 54 CYS CB C 31.534 0.3 1 574 54 54 CYS N N 124.157 0.3 1 575 55 55 PRO HA H 4.110 0.020 1 576 55 55 PRO HB2 H 1.379 0.020 2 577 55 55 PRO HB3 H 0.991 0.020 2 578 55 55 PRO HG2 H 0.974 0.020 2 579 55 55 PRO HG3 H 0.067 0.020 2 580 55 55 PRO HD2 H 3.922 0.020 2 581 55 55 PRO HD3 H 2.921 0.020 2 582 55 55 PRO C C 176.864 0.3 1 583 55 55 PRO CA C 64.477 0.3 1 584 55 55 PRO CB C 31.397 0.3 1 585 55 55 PRO CG C 25.594 0.3 1 586 55 55 PRO CD C 50.257 0.3 1 587 56 56 ILE H H 9.473 0.020 1 588 56 56 ILE HA H 4.101 0.020 1 589 56 56 ILE HB H 2.520 0.020 1 590 56 56 ILE HG12 H 1.160 0.020 2 591 56 56 ILE HG13 H 1.636 0.020 2 592 56 56 ILE HG2 H 0.856 0.020 1 593 56 56 ILE HD1 H 0.868 0.020 1 594 56 56 ILE C C 177.770 0.3 1 595 56 56 ILE CA C 62.943 0.3 1 596 56 56 ILE CB C 38.404 0.3 1 597 56 56 ILE CG1 C 28.214 0.3 1 598 56 56 ILE CG2 C 17.183 0.3 1 599 56 56 ILE CD1 C 12.044 0.3 1 600 56 56 ILE N N 121.649 0.3 1 601 57 57 CYS H H 9.173 0.020 1 602 57 57 CYS HA H 4.487 0.020 1 603 57 57 CYS HB2 H 3.036 0.020 2 604 57 57 CYS HB3 H 2.765 0.020 2 605 57 57 CYS C C 176.580 0.3 1 606 57 57 CYS CA C 60.503 0.3 1 607 57 57 CYS CB C 31.147 0.3 1 608 57 57 CYS N N 121.996 0.3 1 609 58 58 ARG H H 7.768 0.020 1 610 58 58 ARG HA H 4.065 0.020 1 611 58 58 ARG HB2 H 1.527 0.020 1 612 58 58 ARG HB3 H 1.527 0.020 1 613 58 58 ARG HG2 H 2.136 0.020 1 614 58 58 ARG HG3 H 2.136 0.020 1 615 58 58 ARG HD2 H 3.195 0.020 1 616 58 58 ARG HD3 H 3.195 0.020 1 617 58 58 ARG C C 174.413 0.3 1 618 58 58 ARG CA C 57.557 0.3 1 619 58 58 ARG CB C 27.253 0.3 1 620 58 58 ARG CG C 26.714 0.3 1 621 58 58 ARG CD C 42.962 0.3 1 622 58 58 ARG N N 113.078 0.3 1 623 59 59 VAL H H 7.323 0.020 1 624 59 59 VAL HA H 4.238 0.020 1 625 59 59 VAL HB H 2.058 0.020 1 626 59 59 VAL HG1 H 1.005 0.020 1 627 59 59 VAL HG2 H 1.005 0.020 1 628 59 59 VAL C C 176.259 0.3 1 629 59 59 VAL CA C 61.844 0.3 1 630 59 59 VAL CB C 33.146 0.3 1 631 59 59 VAL CG1 C 21.071 0.3 1 632 59 59 VAL CG2 C 21.704 0.3 1 633 59 59 VAL N N 117.425 0.3 1 634 60 60 ASP H H 8.566 0.020 1 635 60 60 ASP HA H 4.613 0.020 1 636 60 60 ASP HB2 H 2.675 0.020 2 637 60 60 ASP HB3 H 2.499 0.020 2 638 60 60 ASP C C 176.410 0.3 1 639 60 60 ASP CA C 55.646 0.3 1 640 60 60 ASP CB C 41.321 0.3 1 641 60 60 ASP N N 125.904 0.3 1 642 61 61 ILE H H 8.321 0.020 1 643 61 61 ILE HA H 4.132 0.020 1 644 61 61 ILE HB H 1.810 0.020 1 645 61 61 ILE HG12 H 1.538 0.020 2 646 61 61 ILE HG13 H 1.293 0.020 2 647 61 61 ILE HG2 H 0.965 0.020 1 648 61 61 ILE HD1 H 0.826 0.020 1 649 61 61 ILE C C 176.074 0.3 1 650 61 61 ILE CA C 62.034 0.3 1 651 61 61 ILE CB C 38.401 0.3 1 652 61 61 ILE CG1 C 27.980 0.3 1 653 61 61 ILE CG2 C 17.922 0.3 1 654 61 61 ILE CD1 C 13.952 0.3 1 655 61 61 ILE N N 122.420 0.3 1 656 62 62 GLU H H 8.462 0.020 1 657 62 62 GLU HA H 4.386 0.020 1 658 62 62 GLU HB2 H 2.060 0.020 2 659 62 62 GLU HB3 H 1.921 0.020 2 660 62 62 GLU HG2 H 2.231 0.020 1 661 62 62 GLU HG3 H 2.231 0.020 1 662 62 62 GLU C C 175.853 0.3 1 663 62 62 GLU CA C 55.957 0.3 1 664 62 62 GLU CB C 30.402 0.3 1 665 62 62 GLU CG C 36.262 0.3 1 666 62 62 GLU N N 123.279 0.3 1 667 63 63 ALA H H 8.251 0.020 1 668 63 63 ALA HA H 4.271 0.020 1 669 63 63 ALA HB H 1.371 0.020 1 670 63 63 ALA C C 177.442 0.3 1 671 63 63 ALA CA C 52.433 0.3 1 672 63 63 ALA CB C 19.274 0.3 1 673 63 63 ALA N N 124.926 0.3 1 674 64 64 GLN H H 8.375 0.020 1 675 64 64 GLN HA H 4.318 0.020 1 676 64 64 GLN HB2 H 2.097 0.020 2 677 64 64 GLN HB3 H 1.958 0.020 2 678 64 64 GLN HG2 H 2.352 0.020 1 679 64 64 GLN HG3 H 2.352 0.020 1 680 64 64 GLN C C 175.723 0.3 1 681 64 64 GLN CA C 55.250 0.3 1 682 64 64 GLN CB C 29.636 0.3 1 683 64 64 GLN CG C 33.737 0.3 1 684 64 64 GLN N N 119.571 0.3 1 685 65 65 LEU H H 8.383 0.020 1 686 65 65 LEU HA H 4.597 0.020 1 687 65 65 LEU HB2 H 1.572 0.020 1 688 65 65 LEU HB3 H 1.572 0.020 1 689 65 65 LEU HG H 1.691 0.020 1 690 65 65 LEU HD1 H 0.940 0.020 1 691 65 65 LEU HD2 H 0.913 0.020 1 692 65 65 LEU C C 175.369 0.3 1 693 65 65 LEU CA C 53.069 0.3 1 694 65 65 LEU CB C 41.527 0.3 1 695 65 65 LEU CG C 26.963 0.3 1 696 65 65 LEU CD1 C 25.047 0.3 1 697 65 65 LEU CD2 C 23.188 0.3 1 698 65 65 LEU N N 125.333 0.3 1 699 66 66 PRO HA H 4.458 0.020 1 700 66 66 PRO HB2 H 2.331 0.020 2 701 66 66 PRO HB3 H 1.937 0.020 2 702 66 66 PRO HG2 H 2.045 0.020 1 703 66 66 PRO HG3 H 2.045 0.020 1 704 66 66 PRO HD2 H 3.862 0.020 2 705 66 66 PRO HD3 H 3.663 0.020 2 706 66 66 PRO C C 176.947 0.3 1 707 66 66 PRO CA C 63.133 0.3 1 708 66 66 PRO CB C 31.893 0.3 1 709 66 66 PRO CG C 27.319 0.3 1 710 66 66 PRO CD C 50.587 0.3 1 711 67 67 SER H H 8.396 0.020 1 712 67 67 SER HA H 4.418 0.020 1 713 67 67 SER HB2 H 3.872 0.020 1 714 67 67 SER HB3 H 3.872 0.020 1 715 67 67 SER C C 174.602 0.3 1 716 67 67 SER CA C 58.311 0.3 1 717 67 67 SER CB C 63.913 0.3 1 718 67 67 SER N N 116.086 0.3 1 719 68 68 GLU H H 8.453 0.020 1 720 68 68 GLU HA H 4.320 0.020 1 721 68 68 GLU C C 175.687 0.3 1 722 68 68 GLU CA C 56.545 0.3 1 723 68 68 GLU CB C 30.411 0.3 1 724 68 68 GLU N N 123.071 0.3 1 725 69 69 SER H H 7.979 0.020 1 726 69 69 SER HA H 4.244 0.020 1 727 69 69 SER C C 178.619 0.3 1 728 69 69 SER CA C 59.996 0.3 1 729 69 69 SER CB C 64.915 0.3 1 730 69 69 SER N N 122.049 0.3 1 stop_ save_