data_26771 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side-chain chemical shift assignments of C. elegans TDP2 Ubiquitin Association domain ; _BMRB_accession_number 26771 _BMRB_flat_file_name bmr26771.str _Entry_type original _Submission_date 2016-03-24 _Accession_date 2016-03-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rao Timsi . . 2 Aihara Hideki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 257 "13C chemical shifts" 232 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-09 update BMRB 'update entry citation' 2016-09-02 original author 'original release' stop_ _Original_release_date 2016-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Novel TDP2-ubiquitin interactions and their importance for the repair of topoisomerase II-mediated DNA damage ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27543075 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rao Timsi . . 2 Gao Rui . . 3 Takada Saeko . . 4 'Al Abo' Muthana . . 5 Chen Xiang . . 6 Walters Kylie J. . 7 Pommier Yves . . 8 Aihara Hideki . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 44 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10201 _Page_last 10215 _Year 2016 _Details . loop_ _Keyword 'DNA repair' TDP2 'Top2 Poisons' UBA Ubiquitin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C. elegans TDP2 Ubiquitin Association domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C. elegans TDP2 Ubiquitin Association domain' $UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein _Molecular_mass 6501.1 _Mol_thiol_state 'not present' loop_ _Biological_function ; TDP2 hydrolyzes 5'-tyrosyl DNA adducts formed by abortive topoisomerase II cleavage complexes to allow error-free repair of DNA double-strand breaks ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; SSMSDEQKLHEFAIITATDE AFAQSILQDVDWDLKKALDV FYGSEAFAEARSAAVMGASS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 41 SER 2 42 SER 3 43 MET 4 44 SER 5 45 ASP 6 46 GLU 7 47 GLN 8 48 LYS 9 49 LEU 10 50 HIS 11 51 GLU 12 52 PHE 13 53 ALA 14 54 ILE 15 55 ILE 16 56 THR 17 57 ALA 18 58 THR 19 59 ASP 20 60 GLU 21 61 ALA 22 62 PHE 23 63 ALA 24 64 GLN 25 65 SER 26 66 ILE 27 67 LEU 28 68 GLN 29 69 ASP 30 70 VAL 31 71 ASP 32 72 TRP 33 73 ASP 34 74 LEU 35 75 LYS 36 76 LYS 37 77 ALA 38 78 LEU 39 79 ASP 40 80 VAL 41 81 PHE 42 82 TYR 43 83 GLY 44 84 SER 45 85 GLU 46 86 ALA 47 87 PHE 48 88 ALA 49 89 GLU 50 90 ALA 51 91 ARG 52 92 SER 53 93 ALA 54 94 ALA 55 95 VAL 56 96 MET 57 97 GLY 58 98 ALA 59 99 SER 60 100 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 NCBI CAA21707.1 TDP2 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein nematodes 6239 Eukaryota Metazoa Caenorhabditis elegans 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 _Details $UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein 'chemical synthesis' . Escherichia coli BL21(DE3) pE-SUMO ; pE-SUMO vector, supplied by LifeSensors Inc., was used to clone-in the codon optimized DNA sequence of C. elegans TDP2 UBA domain (residues 41 to 100) ; 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 $UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25.0 mM 'natural abundance' 'sodium chloride' 50.0 mM 'natural abundance' DSS 1.0 mM 'natural abundance' H2O 95.0 % 'natural abundance' D2O 5.0 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 8.7 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . 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 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C. elegans TDP2 Ubiquitin Association domain' _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 41 1 SER HG H 2.516 0.000 1 2 42 2 SER HA H 4.451 0.000 1 3 42 2 SER HB2 H 3.845 0.057 2 4 42 2 SER HB3 H 3.155 0.000 2 5 42 2 SER C C 174.101 0.000 1 6 42 2 SER CA C 58.174 0.160 1 7 42 2 SER CB C 63.717 0.075 1 8 43 3 MET H H 8.476 0.006 1 9 43 3 MET HA H 4.486 0.077 1 10 43 3 MET HB2 H 2.475 0.253 2 11 43 3 MET HB3 H 2.103 0.243 2 12 43 3 MET C C 176.096 0.000 1 13 43 3 MET CA C 55.948 0.231 1 14 43 3 MET CB C 34.678 0.186 1 15 43 3 MET CG C 32.284 0.000 1 16 43 3 MET N N 122.677 0.058 1 17 44 4 SER H H 8.709 0.005 1 18 44 4 SER HA H 4.264 0.061 1 19 44 4 SER C C 174.836 0.000 1 20 44 4 SER CA C 57.206 0.355 1 21 44 4 SER CB C 64.536 0.023 1 22 44 4 SER N N 119.774 0.042 1 23 45 5 ASP H H 8.469 0.006 1 24 45 5 ASP HA H 4.165 0.058 1 25 45 5 ASP HB2 H 1.847 0.057 2 26 45 5 ASP HB3 H 2.017 0.130 2 27 45 5 ASP C C 177.626 0.000 1 28 45 5 ASP CA C 57.430 0.102 1 29 45 5 ASP CB C 38.498 0.096 1 30 45 5 ASP N N 123.281 0.042 1 31 46 6 GLU H H 8.482 0.005 1 32 46 6 GLU HA H 3.913 0.054 1 33 46 6 GLU HB2 H 1.842 0.000 1 34 46 6 GLU HG2 H 2.244 0.058 1 35 46 6 GLU C C 179.062 0.000 1 36 46 6 GLU CA C 59.955 0.095 1 37 46 6 GLU CB C 28.894 0.118 1 38 46 6 GLU CG C 36.401 0.150 1 39 46 6 GLU N N 119.016 0.034 1 40 47 7 GLN H H 7.926 0.005 1 41 47 7 GLN HA H 3.856 0.700 1 42 47 7 GLN HB2 H 2.500 0.523 2 43 47 7 GLN HB3 H 2.289 0.516 2 44 47 7 GLN HG2 H 2.468 0.191 1 45 47 7 GLN C C 178.983 0.000 1 46 47 7 GLN CA C 58.800 0.112 1 47 47 7 GLN CB C 28.152 0.096 1 48 47 7 GLN CG C 34.112 0.246 1 49 47 7 GLN N N 119.842 0.039 1 50 48 8 LYS H H 8.344 0.006 1 51 48 8 LYS HA H 4.060 0.046 1 52 48 8 LYS HB2 H 1.880 0.068 2 53 48 8 LYS HB3 H 2.060 0.000 2 54 48 8 LYS HG2 H 1.534 0.132 1 55 48 8 LYS HE2 H 2.373 0.000 1 56 48 8 LYS C C 177.914 0.000 1 57 48 8 LYS CA C 60.585 0.109 1 58 48 8 LYS CB C 33.685 0.172 1 59 48 8 LYS CG C 26.940 0.187 1 60 48 8 LYS CE C 42.493 0.000 1 61 48 8 LYS N N 120.469 0.035 1 62 49 9 LEU H H 8.241 0.006 1 63 49 9 LEU HA H 3.439 0.739 1 64 49 9 LEU HB2 H 1.790 0.478 2 65 49 9 LEU HB3 H 2.030 0.521 2 66 49 9 LEU HG H 1.003 0.062 1 67 49 9 LEU HD1 H 0.918 0.066 1 68 49 9 LEU C C 178.256 0.000 1 69 49 9 LEU CA C 58.186 0.104 1 70 49 9 LEU CB C 42.418 0.123 1 71 49 9 LEU CG C 25.628 0.050 1 72 49 9 LEU CD1 C 24.650 0.062 1 73 49 9 LEU N N 118.241 0.048 1 74 50 10 HIS H H 7.682 0.006 1 75 50 10 HIS HA H 4.248 0.342 1 76 50 10 HIS HB2 H 3.452 0.306 1 77 50 10 HIS HD1 H 7.285 0.005 1 78 50 10 HIS HD2 H 8.478 0.000 1 79 50 10 HIS HE1 H 8.412 0.000 1 80 50 10 HIS C C 176.635 0.000 1 81 50 10 HIS CA C 58.716 0.113 1 82 50 10 HIS CB C 28.754 0.079 1 83 50 10 HIS CD2 C 119.854 0.000 1 84 50 10 HIS CE1 C 136.963 0.005 1 85 50 10 HIS N N 116.150 0.038 1 86 51 11 GLU H H 8.607 0.006 1 87 51 11 GLU HA H 4.000 0.064 1 88 51 11 GLU HB2 H 2.029 0.066 1 89 51 11 GLU HG2 H 2.389 0.052 1 90 51 11 GLU C C 178.355 0.000 1 91 51 11 GLU CA C 59.068 0.149 1 92 51 11 GLU CB C 29.269 0.134 1 93 51 11 GLU CG C 35.675 0.080 1 94 51 11 GLU N N 118.374 0.035 1 95 52 12 PHE H H 8.680 0.006 1 96 52 12 PHE HA H 3.615 0.101 1 97 52 12 PHE HB2 H 2.964 0.145 2 98 52 12 PHE HB3 H 2.903 0.141 2 99 52 12 PHE HD1 H 6.730 0.018 1 100 52 12 PHE HD2 H 6.730 0.018 1 101 52 12 PHE C C 178.694 0.000 1 102 52 12 PHE CA C 62.214 0.114 1 103 52 12 PHE CB C 39.284 0.090 1 104 52 12 PHE CD1 C 131.091 0.025 1 105 52 12 PHE CD2 C 131.091 0.025 1 106 52 12 PHE N N 117.388 0.042 1 107 53 13 ALA H H 8.281 0.007 1 108 53 13 ALA HA H 3.470 0.952 1 109 53 13 ALA HB H 1.618 0.803 1 110 53 13 ALA C C 179.418 0.000 1 111 53 13 ALA CA C 55.488 0.253 1 112 53 13 ALA CB C 17.713 0.094 1 113 53 13 ALA N N 123.296 0.034 1 114 54 14 ILE H H 8.026 0.006 1 115 54 14 ILE HA H 3.426 0.777 1 116 54 14 ILE HB H 1.943 0.595 1 117 54 14 ILE HG12 H 1.382 0.034 2 118 54 14 ILE HG13 H 1.152 0.079 2 119 54 14 ILE HG2 H 0.896 0.241 1 120 54 14 ILE HD1 H 0.713 0.035 1 121 54 14 ILE C C 179.373 0.000 1 122 54 14 ILE CA C 63.284 0.138 1 123 54 14 ILE CB C 37.271 0.092 1 124 54 14 ILE CG1 C 27.968 0.086 1 125 54 14 ILE CG2 C 17.336 0.081 1 126 54 14 ILE CD1 C 12.127 0.125 1 127 54 14 ILE N N 116.535 0.035 1 128 55 15 ILE H H 8.171 0.006 1 129 55 15 ILE HA H 3.652 0.043 1 130 55 15 ILE HB H 1.570 0.043 1 131 55 15 ILE HG12 H 1.825 0.042 1 132 55 15 ILE HG2 H 1.071 0.036 1 133 55 15 ILE HD1 H 0.869 0.039 1 134 55 15 ILE C C 177.584 0.000 1 135 55 15 ILE CA C 65.147 0.079 1 136 55 15 ILE CB C 38.758 0.091 1 137 55 15 ILE CG1 C 29.281 0.029 1 138 55 15 ILE CG2 C 17.585 0.000 1 139 55 15 ILE CD1 C 14.158 0.079 1 140 55 15 ILE N N 121.782 0.028 1 141 56 16 THR H H 7.293 0.006 1 142 56 16 THR HA H 3.838 0.051 1 143 56 16 THR HB H 3.201 0.043 1 144 56 16 THR HG1 H -0.255 0.048 1 145 56 16 THR HG2 H -0.224 0.000 1 146 56 16 THR C C 174.108 0.000 1 147 56 16 THR CA C 61.983 0.082 1 148 56 16 THR CB C 70.105 0.070 1 149 56 16 THR CG2 C 20.318 0.068 1 150 56 16 THR N N 105.432 0.032 1 151 57 17 ALA H H 7.713 0.007 1 152 57 17 ALA HA H 4.044 0.075 1 153 57 17 ALA HB H 1.442 0.059 1 154 57 17 ALA C C 176.836 0.000 1 155 57 17 ALA CA C 52.846 0.093 1 156 57 17 ALA CB C 16.411 0.098 1 157 57 17 ALA N N 123.521 0.116 1 158 58 18 THR H H 7.696 0.011 1 159 58 18 THR HA H 4.512 0.047 1 160 58 18 THR HB H 4.074 0.042 1 161 58 18 THR HG2 H 0.789 0.054 1 162 58 18 THR C C 173.897 0.000 1 163 58 18 THR CA C 60.007 0.088 1 164 58 18 THR CB C 69.867 0.083 1 165 58 18 THR CG2 C 21.666 0.100 1 166 58 18 THR N N 109.268 0.076 1 167 59 19 ASP H H 8.119 0.007 1 168 59 19 ASP HA H 4.722 0.039 1 169 59 19 ASP HB2 H 2.820 0.040 2 170 59 19 ASP HB3 H 2.969 0.036 2 171 59 19 ASP C C 176.209 0.000 1 172 59 19 ASP CA C 53.034 0.103 1 173 59 19 ASP CB C 42.409 0.250 1 174 59 19 ASP N N 117.404 0.040 1 175 60 20 GLU H H 9.076 0.006 1 176 60 20 GLU HA H 3.865 0.043 1 177 60 20 GLU HG2 H 2.314 0.062 2 178 60 20 GLU HG3 H 2.047 0.057 2 179 60 20 GLU C C 177.905 0.000 1 180 60 20 GLU CA C 60.734 0.081 1 181 60 20 GLU CB C 29.170 0.075 1 182 60 20 GLU CG C 37.737 0.019 1 183 60 20 GLU N N 119.866 0.038 1 184 61 21 ALA H H 8.413 0.006 1 185 61 21 ALA HA H 4.208 0.041 1 186 61 21 ALA HB H 1.461 0.061 1 187 61 21 ALA C C 180.617 0.000 1 188 61 21 ALA CA C 55.003 0.079 1 189 61 21 ALA CB C 17.608 0.090 1 190 61 21 ALA N N 123.317 0.033 1 191 62 22 PHE H H 8.394 0.006 1 192 62 22 PHE HA H 4.179 0.040 1 193 62 22 PHE HB2 H 3.374 0.040 2 194 62 22 PHE HB3 H 3.129 0.041 2 195 62 22 PHE HD1 H 7.335 0.046 1 196 62 22 PHE HD2 H 7.335 0.046 1 197 62 22 PHE C C 178.096 0.000 1 198 62 22 PHE CA C 60.792 0.093 1 199 62 22 PHE CB C 39.152 0.065 1 200 62 22 PHE N N 122.336 0.047 1 201 63 23 ALA H H 8.449 0.006 1 202 63 23 ALA HA H 3.138 0.046 1 203 63 23 ALA HB H 1.360 0.074 1 204 63 23 ALA C C 177.946 0.000 1 205 63 23 ALA CA C 54.539 0.085 1 206 63 23 ALA CB C 20.082 0.145 1 207 63 23 ALA N N 121.083 0.042 1 208 64 24 GLN H H 8.076 0.007 1 209 64 24 GLN HA H 3.286 0.041 1 210 64 24 GLN HG2 H 2.326 0.048 2 211 64 24 GLN HG3 H 2.059 0.052 2 212 64 24 GLN C C 176.450 0.000 1 213 64 24 GLN CA C 59.403 0.084 1 214 64 24 GLN CB C 27.721 0.134 1 215 64 24 GLN CG C 33.330 0.118 1 216 64 24 GLN N N 116.864 0.033 1 217 65 25 SER H H 7.207 0.007 1 218 65 25 SER HA H 3.924 0.047 1 219 65 25 SER HB2 H 3.814 0.050 1 220 65 25 SER C C 175.352 0.000 1 221 65 25 SER CA C 61.029 0.102 1 222 65 25 SER CB C 62.575 0.204 1 223 65 25 SER N N 113.425 0.038 1 224 66 26 ILE H H 6.743 0.010 1 225 66 26 ILE HA H 3.686 0.066 1 226 66 26 ILE HB H 1.084 0.050 1 227 66 26 ILE HG12 H 0.944 0.083 2 228 66 26 ILE HG13 H 0.692 0.069 2 229 66 26 ILE HG2 H 0.583 0.043 1 230 66 26 ILE C C 177.763 0.000 1 231 66 26 ILE CA C 62.561 0.177 1 232 66 26 ILE CB C 36.651 0.134 1 233 66 26 ILE CG1 C 27.557 0.128 1 234 66 26 ILE CG2 C 17.251 0.173 1 235 66 26 ILE CD1 C 11.643 0.106 1 236 66 26 ILE N N 120.448 0.038 1 237 67 27 LEU H H 7.616 0.008 1 238 67 27 LEU HA H 3.085 0.051 1 239 67 27 LEU HB2 H 0.623 0.064 1 240 67 27 LEU HG H 0.716 0.000 1 241 67 27 LEU HD1 H 0.355 0.050 2 242 67 27 LEU HD2 H 0.449 0.061 2 243 67 27 LEU C C 179.025 0.000 1 244 67 27 LEU CA C 57.698 0.093 1 245 67 27 LEU CB C 39.596 0.109 1 246 67 27 LEU CG C 28.518 0.063 1 247 67 27 LEU CD1 C 24.075 0.049 2 248 67 27 LEU CD2 C 25.523 0.036 2 249 67 27 LEU N N 118.960 0.052 1 250 68 28 GLN H H 7.749 0.007 1 251 68 28 GLN HA H 3.438 0.046 1 252 68 28 GLN HB2 H 2.131 0.040 2 253 68 28 GLN HB3 H 1.931 0.037 2 254 68 28 GLN HG2 H 2.277 0.000 2 255 68 28 GLN HG3 H 2.480 0.043 2 256 68 28 GLN C C 178.094 0.000 1 257 68 28 GLN CA C 58.148 0.094 1 258 68 28 GLN CB C 27.443 0.110 1 259 68 28 GLN CG C 33.344 0.105 1 260 68 28 GLN N N 116.141 0.034 1 261 69 29 ASP H H 7.056 0.006 1 262 69 29 ASP HA H 4.623 0.041 1 263 69 29 ASP HB2 H 2.749 0.045 1 264 69 29 ASP C C 177.313 0.000 1 265 69 29 ASP CA C 55.972 0.081 1 266 69 29 ASP CB C 41.114 0.097 1 267 69 29 ASP N N 119.356 0.027 1 268 70 30 VAL H H 7.041 0.005 1 269 70 30 VAL HA H 4.651 0.040 1 270 70 30 VAL HB H 2.484 0.034 1 271 70 30 VAL HG1 H 0.724 0.052 2 272 70 30 VAL HG2 H 0.787 0.058 2 273 70 30 VAL C C 175.734 0.000 1 274 70 30 VAL CA C 59.364 0.090 1 275 70 30 VAL CB C 30.259 0.117 1 276 70 30 VAL CG1 C 21.057 0.114 2 277 70 30 VAL CG2 C 19.463 0.052 2 278 70 30 VAL N N 110.321 0.043 1 279 71 31 ASP H H 7.954 0.005 1 280 71 31 ASP HA H 4.416 0.040 1 281 71 31 ASP HB2 H 3.078 0.036 2 282 71 31 ASP HB3 H 2.577 0.039 2 283 71 31 ASP C C 174.984 0.000 1 284 71 31 ASP CA C 56.051 0.087 1 285 71 31 ASP CB C 39.229 0.077 1 286 71 31 ASP N N 120.014 0.033 1 287 72 32 TRP H H 8.617 0.006 1 288 72 32 TRP HA H 3.120 0.037 1 289 72 32 TRP HB2 H 3.238 0.041 1 290 72 32 TRP HD1 H 7.132 0.009 1 291 72 32 TRP HE1 H 10.054 0.000 1 292 72 32 TRP C C 172.866 0.000 1 293 72 32 TRP CA C 59.326 0.088 1 294 72 32 TRP CB C 24.182 0.109 1 295 72 32 TRP CD1 C 126.360 0.000 1 296 72 32 TRP N N 108.598 0.030 1 297 72 32 TRP NE1 N 128.477 0.000 1 298 73 33 ASP H H 7.042 0.002 1 299 73 33 ASP HA H 4.770 0.056 1 300 73 33 ASP HB2 H 3.035 0.040 2 301 73 33 ASP HB3 H 2.572 0.041 2 302 73 33 ASP C C 175.223 0.000 1 303 73 33 ASP CA C 52.966 0.100 1 304 73 33 ASP CB C 41.790 0.084 1 305 73 33 ASP N N 119.355 0.009 1 306 74 34 LEU H H 8.679 0.005 1 307 74 34 LEU HA H 3.944 0.042 1 308 74 34 LEU HB2 H 2.004 0.040 2 309 74 34 LEU HB3 H 1.355 0.044 2 310 74 34 LEU HG H 1.011 0.050 1 311 74 34 LEU HD1 H 1.733 0.058 2 312 74 34 LEU HD2 H 1.143 0.053 2 313 74 34 LEU C C 176.998 0.000 1 314 74 34 LEU CA C 58.388 0.078 1 315 74 34 LEU CB C 42.604 0.123 1 316 74 34 LEU CG C 26.278 0.017 1 317 74 34 LEU CD2 C 24.537 0.076 1 318 74 34 LEU N N 128.216 0.033 1 319 75 35 LYS H H 7.965 0.005 1 320 75 35 LYS HA H 4.269 0.046 1 321 75 35 LYS HB2 H 1.979 0.047 1 322 75 35 LYS HG2 H 1.385 0.060 1 323 75 35 LYS C C 179.191 0.000 1 324 75 35 LYS CA C 59.767 0.123 1 325 75 35 LYS CB C 31.631 0.079 1 326 75 35 LYS CG C 24.886 0.249 1 327 75 35 LYS CD C 28.544 0.011 1 328 75 35 LYS N N 117.973 0.042 1 329 76 36 LYS H H 8.083 0.005 1 330 76 36 LYS HA H 4.110 0.043 1 331 76 36 LYS HB2 H 1.834 0.051 1 332 76 36 LYS HG2 H 1.547 0.046 2 333 76 36 LYS HG3 H 1.478 0.054 2 334 76 36 LYS HE2 H 2.942 0.051 1 335 76 36 LYS C C 178.741 0.000 1 336 76 36 LYS CA C 58.984 0.089 1 337 76 36 LYS CB C 32.314 0.124 1 338 76 36 LYS CG C 25.464 0.211 1 339 76 36 LYS CD C 29.346 0.000 1 340 76 36 LYS CE C 41.755 0.192 1 341 76 36 LYS N N 119.292 0.071 1 342 77 37 ALA H H 8.495 0.005 1 343 77 37 ALA HA H 3.766 0.040 1 344 77 37 ALA HB H 1.209 0.069 1 345 77 37 ALA C C 179.187 0.000 1 346 77 37 ALA CA C 54.955 0.100 1 347 77 37 ALA CB C 18.507 0.118 1 348 77 37 ALA N N 121.485 0.036 1 349 78 38 LEU H H 8.338 0.008 1 350 78 38 LEU HA H 4.053 0.045 1 351 78 38 LEU HB2 H 2.177 0.037 2 352 78 38 LEU HB3 H 1.586 0.047 2 353 78 38 LEU HG H 0.535 0.069 1 354 78 38 LEU HD1 H 0.958 0.051 2 355 78 38 LEU HD2 H 1.375 0.048 2 356 78 38 LEU C C 178.096 0.000 1 357 78 38 LEU CA C 58.069 0.224 1 358 78 38 LEU CB C 41.181 0.042 1 359 78 38 LEU CG C 23.800 0.048 1 360 78 38 LEU CD1 C 25.902 0.094 2 361 78 38 LEU CD2 C 19.072 0.108 2 362 78 38 LEU N N 119.286 0.039 1 363 79 39 ASP H H 8.214 0.007 1 364 79 39 ASP HA H 4.530 0.042 1 365 79 39 ASP HB2 H 2.677 0.039 2 366 79 39 ASP HB3 H 2.937 0.041 2 367 79 39 ASP C C 180.502 0.000 1 368 79 39 ASP CA C 57.419 0.156 1 369 79 39 ASP CB C 40.011 0.056 1 370 79 39 ASP N N 119.711 0.073 1 371 80 40 VAL H H 8.394 0.008 1 372 80 40 VAL HA H 3.737 0.045 1 373 80 40 VAL HB H 2.246 0.064 1 374 80 40 VAL HG1 H 1.039 0.055 2 375 80 40 VAL HG2 H 0.975 0.048 2 376 80 40 VAL C C 178.659 0.000 1 377 80 40 VAL CA C 66.076 0.104 1 378 80 40 VAL CB C 31.494 0.129 1 379 80 40 VAL CG1 C 22.676 0.076 2 380 80 40 VAL CG2 C 20.870 0.022 2 381 80 40 VAL N N 121.302 0.047 1 382 81 41 PHE H H 8.439 0.006 1 383 81 41 PHE HA H 4.162 0.057 1 384 81 41 PHE HB2 H 3.201 0.057 2 385 81 41 PHE HB3 H 2.953 0.070 2 386 81 41 PHE HD1 H 6.455 0.000 1 387 81 41 PHE HD2 H 6.455 0.000 1 388 81 41 PHE HE1 H 7.104 0.013 1 389 81 41 PHE HE2 H 7.104 0.013 1 390 81 41 PHE C C 177.371 0.000 1 391 81 41 PHE CA C 61.818 0.106 1 392 81 41 PHE CB C 39.752 0.141 1 393 81 41 PHE CD1 C 131.942 0.000 1 394 81 41 PHE CD2 C 131.942 0.000 1 395 81 41 PHE CE1 C 131.453 0.006 1 396 81 41 PHE CE2 C 131.453 0.006 1 397 81 41 PHE N N 121.772 0.039 1 398 82 42 TYR H H 8.733 0.006 1 399 82 42 TYR HA H 4.228 0.043 1 400 82 42 TYR HB2 H 3.172 0.044 2 401 82 42 TYR HB3 H 2.906 0.040 2 402 82 42 TYR HD1 H 7.194 0.002 1 403 82 42 TYR HD2 H 7.194 0.002 1 404 82 42 TYR HE1 H 6.788 0.028 1 405 82 42 TYR HE2 H 6.788 0.028 1 406 82 42 TYR C C 177.266 0.000 1 407 82 42 TYR CA C 60.350 0.113 1 408 82 42 TYR CB C 37.491 0.048 1 409 82 42 TYR CD1 C 43.737 0.000 1 410 82 42 TYR CD2 C 43.737 0.000 1 411 82 42 TYR CE1 C 129.319 0.000 1 412 82 42 TYR CE2 C 129.319 0.000 1 413 82 42 TYR N N 114.538 0.041 1 414 83 43 GLY H H 7.888 0.009 1 415 83 43 GLY HA2 H 4.191 0.050 2 416 83 43 GLY HA3 H 3.913 0.046 2 417 83 43 GLY C C 174.458 0.000 1 418 83 43 GLY CA C 45.532 0.119 1 419 83 43 GLY N N 107.491 0.166 1 420 84 44 SER H H 7.907 0.007 1 421 84 44 SER HA H 4.583 0.048 1 422 84 44 SER HB2 H 3.971 0.000 1 423 84 44 SER C C 175.770 0.000 1 424 84 44 SER CA C 58.080 0.193 1 425 84 44 SER CB C 64.250 0.036 1 426 84 44 SER N N 115.165 0.078 1 427 85 45 GLU H H 8.948 0.006 1 428 85 45 GLU HA H 4.094 0.000 1 429 85 45 GLU C C 177.348 0.000 1 430 85 45 GLU CA C 58.037 0.109 1 431 85 45 GLU CB C 29.183 0.008 1 432 85 45 GLU CG C 36.198 0.000 1 433 85 45 GLU N N 125.710 0.044 1 434 86 46 ALA H H 8.135 0.006 1 435 86 46 ALA HA H 4.105 0.050 1 436 86 46 ALA HB H 1.132 0.078 1 437 86 46 ALA C C 178.574 0.000 1 438 86 46 ALA CA C 53.505 0.179 1 439 86 46 ALA CB C 18.133 0.129 1 440 86 46 ALA N N 122.066 0.039 1 441 87 47 PHE H H 7.536 0.006 1 442 87 47 PHE HA H 3.748 0.000 1 443 87 47 PHE HB2 H 2.765 0.058 1 444 87 47 PHE HD1 H 7.377 0.036 1 445 87 47 PHE HD2 H 7.377 0.036 1 446 87 47 PHE HE1 H 6.831 0.000 1 447 87 47 PHE HE2 H 6.831 0.000 1 448 87 47 PHE C C 175.719 0.000 1 449 87 47 PHE CA C 57.747 0.119 1 450 87 47 PHE CB C 38.900 0.088 1 451 87 47 PHE CD1 C 131.180 0.000 1 452 87 47 PHE CD2 C 131.180 0.000 1 453 87 47 PHE N N 116.711 0.044 1 454 88 48 ALA H H 7.697 0.006 1 455 88 48 ALA HA H 3.999 0.056 1 456 88 48 ALA HB H 1.418 0.036 1 457 88 48 ALA C C 179.199 0.000 1 458 88 48 ALA CA C 54.389 0.100 1 459 88 48 ALA CB C 18.725 0.153 1 460 88 48 ALA N N 123.476 0.050 1 461 89 49 GLU H H 8.383 0.005 1 462 89 49 GLU HA H 4.128 0.052 1 463 89 49 GLU HB2 H 2.024 0.048 2 464 89 49 GLU HB3 H 2.236 0.060 2 465 89 49 GLU C C 177.723 0.000 1 466 89 49 GLU CA C 57.904 0.213 1 467 89 49 GLU CB C 29.255 0.133 1 468 89 49 GLU CG C 36.244 0.000 1 469 89 49 GLU N N 118.668 0.044 1 470 90 50 ALA H H 8.023 0.006 1 471 90 50 ALA HA H 4.232 0.049 1 472 90 50 ALA HB H 1.411 0.059 1 473 90 50 ALA C C 179.049 0.000 1 474 90 50 ALA CA C 53.461 0.171 1 475 90 50 ALA CB C 18.386 0.002 1 476 90 50 ALA N N 123.542 0.042 1 477 91 51 ARG H H 8.115 0.006 1 478 91 51 ARG HA H 4.234 0.048 1 479 91 51 ARG HB2 H 1.738 0.053 1 480 91 51 ARG HD2 H 3.131 0.052 1 481 91 51 ARG C C 177.305 0.000 1 482 91 51 ARG CA C 57.088 0.084 1 483 91 51 ARG CB C 30.178 0.058 1 484 91 51 ARG CD C 43.337 0.091 1 485 91 51 ARG N N 118.438 0.036 1 486 92 52 SER H H 8.034 0.006 1 487 92 52 SER HA H 4.349 0.047 1 488 92 52 SER HB2 H 3.918 0.050 1 489 92 52 SER C C 174.919 0.000 1 490 92 52 SER CA C 59.220 0.180 1 491 92 52 SER CB C 63.237 0.116 1 492 92 52 SER N N 115.735 0.034 1 493 93 53 ALA H H 8.113 0.006 1 494 93 53 ALA HA H 4.164 0.000 1 495 93 53 ALA HB H 1.410 0.059 1 496 93 53 ALA C C 178.106 0.000 1 497 93 53 ALA CA C 53.066 0.125 1 498 93 53 ALA CB C 18.535 0.065 1 499 93 53 ALA N N 124.861 0.089 1 500 94 54 ALA H H 7.977 0.007 1 501 94 54 ALA HA H 4.287 0.045 1 502 94 54 ALA HB H 1.392 0.042 1 503 94 54 ALA C C 178.198 0.000 1 504 94 54 ALA CA C 52.789 0.167 1 505 94 54 ALA CB C 18.731 0.052 1 506 94 54 ALA N N 122.020 0.044 1 507 95 55 VAL H H 7.877 0.006 1 508 95 55 VAL HA H 4.117 0.053 1 509 95 55 VAL HB H 2.121 0.042 1 510 95 55 VAL HG1 H 0.957 0.041 1 511 95 55 VAL C C 176.627 0.000 1 512 95 55 VAL CA C 62.509 0.157 1 513 95 55 VAL CB C 32.216 0.111 1 514 95 55 VAL CG1 C 20.713 0.184 1 515 95 55 VAL N N 118.255 0.047 1 516 96 56 MET H H 8.311 0.006 1 517 96 56 MET HA H 4.491 0.051 1 518 96 56 MET HB2 H 2.597 0.048 2 519 96 56 MET HB3 H 2.077 0.045 2 520 96 56 MET C C 176.886 0.000 1 521 96 56 MET CA C 55.628 0.110 1 522 96 56 MET CB C 32.406 0.134 1 523 96 56 MET N N 123.055 0.034 1 524 97 57 GLY H H 8.329 0.006 1 525 97 57 GLY HA2 H 3.953 0.045 1 526 97 57 GLY C C 173.677 0.000 1 527 97 57 GLY CA C 45.090 0.089 1 528 97 57 GLY N N 109.926 0.035 1 529 98 58 ALA H H 8.107 0.006 1 530 98 58 ALA HA H 4.414 0.046 1 531 98 58 ALA HB H 1.434 0.043 1 532 98 58 ALA C C 177.727 0.000 1 533 98 58 ALA CA C 52.314 0.104 1 534 98 58 ALA CB C 19.276 0.076 1 535 98 58 ALA N N 123.693 0.037 1 536 99 59 SER H H 8.361 0.006 1 537 99 59 SER HA H 4.527 0.045 1 538 99 59 SER HB2 H 3.906 0.045 1 539 99 59 SER C C 173.628 0.000 1 540 99 59 SER CA C 58.129 0.088 1 541 99 59 SER CB C 63.730 0.100 1 542 99 59 SER N N 115.698 0.030 1 543 100 60 SER H H 7.985 0.007 1 544 100 60 SER HB2 H 4.236 0.021 2 545 100 60 SER HB3 H 3.024 0.000 2 546 100 60 SER CA C 59.854 0.021 1 547 100 60 SER CB C 64.641 0.079 1 548 100 60 SER N N 123.094 0.044 1 stop_ save_