data_26982 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the RYBP NZF domain ; _BMRB_accession_number 26982 _BMRB_flat_file_name bmr26982.str _Entry_type original _Submission_date 2016-12-21 _Accession_date 2016-12-21 _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 Lee Brian L. . 2 Spyracopoulos Leo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 171 "13C chemical shifts" 144 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-09 original BMRB . stop_ _Original_release_date 2016-12-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; RYBP Is a K63-Ubiquitin-Chain-Binding Protein that Inhibits Homologous Recombination Repair ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29320735 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ali Mohammad AM . 2 Strickfaden Hilmar . . 3 Lee Brian L. . 4 Spyracopoulos Leo . . 5 Hendzel Michael J. . stop_ _Journal_abbreviation 'Cell Rep.' _Journal_volume 22 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 383 _Page_last 395 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RYBP NZF domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RYBP NZF domain' $RYBP_NZF_domain 'ZINC ION' $entity_ZN 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_RYBP_NZF_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RYBP_NZF_domain _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GPLGSDEGFWDCSVCTFRNS AEAFKCSICDVRKGTST ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 ASP 7 GLU 8 GLY 9 PHE 10 TRP 11 ASP 12 CYS 13 SER 14 VAL 15 CYS 16 THR 17 PHE 18 ARG 19 ASN 20 SER 21 ALA 22 GLU 23 ALA 24 PHE 25 LYS 26 CYS 27 SER 28 ILE 29 CYS 30 ASP 31 VAL 32 ARG 33 LYS 34 GLY 35 THR 36 SER 37 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $RYBP_NZF_domain Human 9606 Eukaryota Metazoa Homo sapiens 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 $RYBP_NZF_domain 'recombinant technology' . Escherichia coli . pGEX-6P-1 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 $RYBP_NZF_domain 0.2 mM '[U-13C; U-15N]' DSS 1 mM [U-2H] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_TOCSY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C TOCSY aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _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 7.4 . pH pressure 1 . atm temperature 273 . 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 CBCA(CO)NH' '3D HNCACB' '3D 1H-13C TOCSY aliphatic' '3D HNCO' '3D HN(CA)CO' '2D HBCBCGCDHD' '2D HBCBCGCDCEHE' 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 'RYBP NZF 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 1 1 GLY HA3 H 3.9444 0.03 2 2 1 1 GLY CA C 43.6984 0.2 1 3 2 2 PRO HA H 4.4694 0.03 1 4 2 2 PRO HB2 H 1.9440 0.03 2 5 2 2 PRO HB3 H 2.3170 0.03 2 6 2 2 PRO HG3 H 2.0111 0.03 2 7 2 2 PRO HD3 H 3.5758 0.03 2 8 2 2 PRO C C 177.0633 0.2 1 9 2 2 PRO CA C 63.2157 0.2 1 10 2 2 PRO CB C 32.4007 0.2 1 11 2 2 PRO CG C 27.1046 0.2 1 12 2 2 PRO CD C 49.6849 0.2 1 13 3 3 LEU H H 8.5359 0.03 1 14 3 3 LEU HA H 4.3635 0.03 1 15 3 3 LEU HB2 H 1.6081 0.03 2 16 3 3 LEU HB3 H 1.6780 0.03 2 17 3 3 LEU HG H 1.6620 0.03 1 18 3 3 LEU HD1 H 0.9346 0.03 2 19 3 3 LEU HD2 H 0.8914 0.03 2 20 3 3 LEU C C 177.9432 0.2 1 21 3 3 LEU CA C 55.4328 0.2 1 22 3 3 LEU CB C 42.2913 0.2 1 23 3 3 LEU CG C 27.0724 0.2 1 24 3 3 LEU CD1 C 24.9387 0.2 2 25 3 3 LEU CD2 C 23.5417 0.2 2 26 3 3 LEU N N 122.2240 0.1 1 27 4 4 GLY H H 8.4676 0.03 1 28 4 4 GLY HA2 H 3.9662 0.03 2 29 4 4 GLY HA3 H 4.0384 0.03 2 30 4 4 GLY C C 174.3475 0.2 1 31 4 4 GLY CA C 45.3724 0.2 1 32 4 4 GLY N N 110.2591 0.1 1 33 5 5 SER HA H 4.4638 0.03 1 34 5 5 SER HB2 H 3.8477 0.03 2 35 5 5 SER HB3 H 3.9097 0.03 2 36 5 5 SER C C 174.4780 0.2 1 37 5 5 SER CA C 58.4992 0.2 1 38 5 5 SER CB C 63.9724 0.2 1 39 6 6 ASP H H 8.4679 0.03 1 40 6 6 ASP HA H 4.6198 0.03 1 41 6 6 ASP HB2 H 2.6218 0.03 2 42 6 6 ASP HB3 H 2.6777 0.03 2 43 6 6 ASP C C 176.1701 0.2 1 44 6 6 ASP CA C 54.4827 0.2 1 45 6 6 ASP CB C 41.1830 0.2 1 46 6 6 ASP N N 122.3386 0.1 1 47 7 7 GLU H H 8.2759 0.03 1 48 7 7 GLU HA H 4.2842 0.03 1 49 7 7 GLU HB2 H 1.9234 0.03 2 50 7 7 GLU HB3 H 2.0591 0.03 2 51 7 7 GLU HG3 H 2.2537 0.03 2 52 7 7 GLU C C 177.1077 0.2 1 53 7 7 GLU CA C 56.9728 0.2 1 54 7 7 GLU CB C 30.4309 0.2 1 55 7 7 GLU CG C 36.4654 0.2 1 56 7 7 GLU N N 120.4547 0.1 1 57 8 8 GLY H H 8.5572 0.03 1 58 8 8 GLY HA2 H 3.9056 0.03 2 59 8 8 GLY HA3 H 3.9864 0.03 2 60 8 8 GLY C C 173.7564 0.2 1 61 8 8 GLY CA C 45.7446 0.2 1 62 8 8 GLY N N 109.3013 0.1 1 63 9 9 PHE H H 7.5633 0.03 1 64 9 9 PHE HA H 5.1235 0.03 1 65 9 9 PHE HB3 H 2.9418 0.03 2 66 9 9 PHE HD1 H 6.9921 0.03 3 67 9 9 PHE HE1 H 7.3078 0.03 3 68 9 9 PHE C C 174.7035 0.2 1 69 9 9 PHE CA C 57.1144 0.2 1 70 9 9 PHE CB C 41.1216 0.2 1 71 9 9 PHE CD1 C 132.0127 0.2 3 72 9 9 PHE CE1 C 131.3579 0.2 3 73 9 9 PHE N N 117.8236 0.1 1 74 10 10 TRP H H 8.7049 0.03 1 75 10 10 TRP HA H 4.9002 0.03 1 76 10 10 TRP HB2 H 3.1132 0.03 2 77 10 10 TRP HB3 H 3.2706 0.03 2 78 10 10 TRP HD1 H 6.9518 0.03 1 79 10 10 TRP HE1 H 9.7361 0.03 1 80 10 10 TRP HE3 H 7.3636 0.03 1 81 10 10 TRP HZ2 H 6.7030 0.03 1 82 10 10 TRP HZ3 H 7.3082 0.03 1 83 10 10 TRP HH2 H 6.8794 0.03 1 84 10 10 TRP C C 173.0986 0.2 1 85 10 10 TRP CA C 55.1270 0.2 1 86 10 10 TRP CB C 30.6896 0.2 1 87 10 10 TRP CD1 C 127.7910 0.2 1 88 10 10 TRP CE3 C 120.7168 0.2 1 89 10 10 TRP CZ2 C 113.8309 0.2 1 90 10 10 TRP CZ3 C 121.4242 0.2 1 91 10 10 TRP CH2 C 123.7503 0.2 1 92 10 10 TRP N N 117.5356 0.1 1 93 10 10 TRP NE1 N 131.1898 0.1 1 94 11 11 ASP H H 8.9545 0.03 1 95 11 11 ASP HA H 5.1264 0.03 1 96 11 11 ASP HB2 H 2.2513 0.03 2 97 11 11 ASP HB3 H 2.5085 0.03 2 98 11 11 ASP C C 176.0774 0.2 1 99 11 11 ASP CA C 53.0849 0.2 1 100 11 11 ASP CB C 41.5013 0.2 1 101 11 11 ASP N N 122.9365 0.1 1 102 12 12 CYS H H 9.0391 0.03 1 103 12 12 CYS HA H 4.5626 0.03 1 104 12 12 CYS HB2 H 2.7675 0.03 2 105 12 12 CYS HB3 H 3.2205 0.03 2 106 12 12 CYS C C 178.5073 0.2 1 107 12 12 CYS CA C 60.3591 0.2 1 108 12 12 CYS CB C 31.3266 0.2 1 109 12 12 CYS N N 128.1224 0.1 1 110 13 13 SER H H 9.2451 0.03 1 111 13 13 SER HA H 4.3020 0.03 1 112 13 13 SER HB3 H 4.0915 0.03 2 113 13 13 SER C C 174.0322 0.2 1 114 13 13 SER CA C 60.8817 0.2 1 115 13 13 SER CB C 63.4122 0.2 1 116 13 13 SER N N 127.2544 0.1 1 117 14 14 VAL H H 9.3687 0.03 1 118 14 14 VAL HA H 4.0448 0.03 1 119 14 14 VAL HB H 2.4019 0.03 1 120 14 14 VAL HG1 H 1.0218 0.03 2 121 14 14 VAL HG2 H 0.9514 0.03 2 122 14 14 VAL C C 177.6801 0.2 1 123 14 14 VAL CA C 65.4418 0.2 1 124 14 14 VAL CB C 32.6150 0.2 1 125 14 14 VAL CG1 C 22.3405 0.2 2 126 14 14 VAL CG2 C 21.3782 0.2 2 127 14 14 VAL N N 125.8647 0.1 1 128 15 15 CYS H H 9.1017 0.03 1 129 15 15 CYS HA H 5.1194 0.03 1 130 15 15 CYS HB2 H 2.6413 0.03 2 131 15 15 CYS HB3 H 3.3251 0.03 2 132 15 15 CYS C C 178.4246 0.2 1 133 15 15 CYS CA C 59.2484 0.2 1 134 15 15 CYS CB C 32.2157 0.2 1 135 15 15 CYS N N 121.0627 0.1 1 136 16 16 THR H H 7.5613 0.03 1 137 16 16 THR HA H 4.3472 0.03 1 138 16 16 THR HB H 4.5140 0.03 1 139 16 16 THR HG2 H 1.1719 0.03 1 140 16 16 THR C C 172.2054 0.2 1 141 16 16 THR CA C 65.7764 0.2 1 142 16 16 THR CB C 69.8548 0.2 1 143 16 16 THR CG2 C 21.9441 0.2 1 144 16 16 THR N N 116.3244 0.1 1 145 17 17 PHE H H 8.9909 0.03 1 146 17 17 PHE HA H 4.1622 0.03 1 147 17 17 PHE HB2 H 2.7277 0.03 2 148 17 17 PHE HB3 H 3.2851 0.03 2 149 17 17 PHE HD1 H 7.0622 0.03 3 150 17 17 PHE HE1 H 7.2060 0.03 3 151 17 17 PHE C C 173.8576 0.2 1 152 17 17 PHE CA C 60.7180 0.2 1 153 17 17 PHE CB C 40.8284 0.2 1 154 17 17 PHE CD1 C 132.2081 0.2 3 155 17 17 PHE CE1 C 131.3383 0.2 3 156 17 17 PHE N N 127.1627 0.1 1 157 18 18 ARG H H 7.0159 0.03 1 158 18 18 ARG HA H 4.4421 0.03 1 159 18 18 ARG HB3 H 1.3668 0.03 2 160 18 18 ARG HG2 H 1.1156 0.03 2 161 18 18 ARG HG3 H 1.1859 0.03 2 162 18 18 ARG HD2 H 2.2757 0.03 2 163 18 18 ARG HD3 H 2.6153 0.03 2 164 18 18 ARG C C 173.5924 0.2 1 165 18 18 ARG CA C 56.1562 0.2 1 166 18 18 ARG CB C 29.4251 0.2 1 167 18 18 ARG CG C 26.6455 0.2 1 168 18 18 ARG CD C 43.0179 0.2 1 169 18 18 ARG N N 127.3534 0.1 1 170 19 19 ASN H H 8.7879 0.03 1 171 19 19 ASN HA H 4.4695 0.03 1 172 19 19 ASN HB2 H 0.4552 0.03 2 173 19 19 ASN HB3 H 1.8868 0.03 2 174 19 19 ASN HD21 H 7.6841 0.03 2 175 19 19 ASN C C 174.2043 0.2 1 176 19 19 ASN CA C 53.1971 0.2 1 177 19 19 ASN CB C 43.2592 0.2 1 178 19 19 ASN N N 126.2366 0.1 1 179 19 19 ASN ND2 N 115.7218 0.1 1 180 20 20 SER H H 8.4087 0.03 1 181 20 20 SER HA H 4.2134 0.03 1 182 20 20 SER HB2 H 3.8997 0.03 2 183 20 20 SER HB3 H 4.0868 0.03 2 184 20 20 SER C C 175.3752 0.2 1 185 20 20 SER CA C 57.8392 0.2 1 186 20 20 SER CB C 64.1116 0.2 1 187 20 20 SER N N 113.5502 0.1 1 188 21 21 ALA H H 8.0464 0.03 1 189 21 21 ALA HA H 4.1705 0.03 1 190 21 21 ALA HB H 1.3811 0.03 1 191 21 21 ALA C C 178.7637 0.2 1 192 21 21 ALA CA C 55.0957 0.2 1 193 21 21 ALA CB C 19.1383 0.2 1 194 21 21 ALA N N 123.6965 0.1 1 195 22 22 GLU H H 8.4664 0.03 1 196 22 22 GLU HA H 4.2025 0.03 1 197 22 22 GLU HB2 H 1.9905 0.03 2 198 22 22 GLU HB3 H 2.1272 0.03 2 199 22 22 GLU HG3 H 2.2966 0.03 2 200 22 22 GLU C C 176.3058 0.2 1 201 22 22 GLU CA C 56.9515 0.2 1 202 22 22 GLU CB C 29.3633 0.2 1 203 22 22 GLU CG C 36.3634 0.2 1 204 22 22 GLU N N 114.5746 0.1 1 205 23 23 ALA H H 7.8522 0.03 1 206 23 23 ALA HA H 4.5328 0.03 1 207 23 23 ALA HB H 1.7939 0.03 1 208 23 23 ALA C C 177.6627 0.2 1 209 23 23 ALA CA C 52.3442 0.2 1 210 23 23 ALA CB C 19.8986 0.2 1 211 23 23 ALA N N 124.1606 0.1 1 212 24 24 PHE H H 8.6857 0.03 1 213 24 24 PHE HA H 4.6593 0.03 1 214 24 24 PHE HB3 H 3.1751 0.03 2 215 24 24 PHE HD1 H 7.2608 0.03 3 216 24 24 PHE HE1 H 7.3929 0.03 3 217 24 24 PHE C C 174.9112 0.2 1 218 24 24 PHE CA C 57.4309 0.2 1 219 24 24 PHE CB C 39.5603 0.2 1 220 24 24 PHE CD1 C 132.0631 0.2 3 221 24 24 PHE CE1 C 131.5498 0.2 3 222 24 24 PHE N N 120.5575 0.1 1 223 25 25 LYS H H 7.7945 0.03 1 224 25 25 LYS HA H 4.9867 0.03 1 225 25 25 LYS HB2 H 1.4901 0.03 2 226 25 25 LYS HB3 H 1.5705 0.03 2 227 25 25 LYS HG3 H 1.0549 0.03 2 228 25 25 LYS HD3 H 1.6115 0.03 2 229 25 25 LYS HE2 H 2.8992 0.03 2 230 25 25 LYS HE3 H 2.9853 0.03 2 231 25 25 LYS C C 174.0491 0.2 1 232 25 25 LYS CA C 54.0666 0.2 1 233 25 25 LYS CB C 35.6401 0.2 1 234 25 25 LYS CG C 23.6343 0.2 1 235 25 25 LYS CD C 29.4169 0.2 1 236 25 25 LYS CE C 42.1598 0.2 1 237 25 25 LYS N N 118.9243 0.1 1 238 26 26 CYS H H 8.7629 0.03 1 239 26 26 CYS HA H 4.2381 0.03 1 240 26 26 CYS HB2 H 3.1459 0.03 2 241 26 26 CYS HB3 H 3.3247 0.03 2 242 26 26 CYS C C 178.1769 0.2 1 243 26 26 CYS CA C 59.3591 0.2 1 244 26 26 CYS CB C 31.1885 0.2 1 245 26 26 CYS N N 124.6677 0.1 1 246 27 27 SER H H 9.0442 0.03 1 247 27 27 SER HA H 4.1416 0.03 1 248 27 27 SER HB3 H 3.8252 0.03 2 249 27 27 SER C C 173.8427 0.2 1 250 27 27 SER CA C 61.4442 0.2 1 251 27 27 SER CB C 64.0109 0.2 1 252 27 27 SER N N 125.8789 0.1 1 253 28 28 ILE H H 9.0387 0.03 1 254 28 28 ILE HA H 4.0070 0.03 1 255 28 28 ILE HB H 2.2211 0.03 1 256 28 28 ILE HG12 H 0.2442 0.03 2 257 28 28 ILE HG13 H 0.5561 0.03 2 258 28 28 ILE HG2 H 0.6623 0.03 1 259 28 28 ILE HD1 H 0.0802 0.03 1 260 28 28 ILE C C 177.8709 0.2 1 261 28 28 ILE CA C 60.6928 0.2 1 262 28 28 ILE CB C 36.0911 0.2 1 263 28 28 ILE CG1 C 26.3768 0.2 1 264 28 28 ILE CG2 C 16.9308 0.2 1 265 28 28 ILE CD1 C 8.4729 0.2 1 266 28 28 ILE N N 122.7982 0.1 1 267 29 29 CYS H H 8.2561 0.03 1 268 29 29 CYS HA H 4.7940 0.03 1 269 29 29 CYS HB2 H 2.6374 0.03 2 270 29 29 CYS HB3 H 3.2511 0.03 2 271 29 29 CYS C C 176.3999 0.2 1 272 29 29 CYS CA C 59.8481 0.2 1 273 29 29 CYS CB C 31.6334 0.2 1 274 29 29 CYS N N 120.0024 0.1 1 275 30 30 ASP H H 7.7553 0.03 1 276 30 30 ASP HA H 4.5586 0.03 1 277 30 30 ASP HB2 H 2.6579 0.03 2 278 30 30 ASP C C 174.9291 0.2 1 279 30 30 ASP CA C 56.7417 0.2 1 280 30 30 ASP CB C 42.2015 0.2 1 281 30 30 ASP N N 119.8905 0.1 1 282 31 31 VAL H H 8.1274 0.03 1 283 31 31 VAL HA H 4.0318 0.03 1 284 31 31 VAL HB H 2.2101 0.03 1 285 31 31 VAL HG1 H 1.1443 0.03 2 286 31 31 VAL HG2 H 1.1053 0.03 2 287 31 31 VAL C C 177.8651 0.2 1 288 31 31 VAL CA C 64.2290 0.2 1 289 31 31 VAL CB C 31.9810 0.2 1 290 31 31 VAL CG1 C 24.1099 0.2 2 291 31 31 VAL CG2 C 21.7700 0.2 2 292 31 31 VAL N N 121.9539 0.1 1 293 32 32 ARG H H 8.7428 0.03 1 294 32 32 ARG HA H 4.3183 0.03 1 295 32 32 ARG HB3 H 1.8476 0.03 2 296 32 32 ARG HG2 H 1.7624 0.03 2 297 32 32 ARG HG3 H 1.8391 0.03 2 298 32 32 ARG HD3 H 3.2692 0.03 2 299 32 32 ARG C C 175.8447 0.2 1 300 32 32 ARG CA C 57.2117 0.2 1 301 32 32 ARG CB C 30.8075 0.2 1 302 32 32 ARG CG C 28.0134 0.2 1 303 32 32 ARG CD C 43.4224 0.2 1 304 32 32 ARG N N 128.7701 0.1 1 305 33 33 LYS H H 7.7901 0.03 1 306 33 33 LYS HA H 3.4000 0.03 1 307 33 33 LYS HB2 H 0.5156 0.03 2 308 33 33 LYS HB3 H 0.9815 0.03 2 309 33 33 LYS HG2 H -0.2058 0.03 2 310 33 33 LYS HG3 H 0.6654 0.03 2 311 33 33 LYS HD2 H 0.3972 0.03 2 312 33 33 LYS HD3 H 0.8029 0.03 2 313 33 33 LYS HE2 H 2.1630 0.03 2 314 33 33 LYS HE3 H 2.2792 0.03 2 315 33 33 LYS C C 177.0381 0.2 1 316 33 33 LYS CA C 57.6804 0.2 1 317 33 33 LYS CB C 33.0069 0.2 1 318 33 33 LYS CG C 23.8385 0.2 1 319 33 33 LYS CD C 29.3857 0.2 1 320 33 33 LYS CE C 41.7571 0.2 1 321 33 33 LYS N N 124.7217 0.1 1 322 34 34 GLY H H 8.3454 0.03 1 323 34 34 GLY HA2 H 3.8940 0.03 2 324 34 34 GLY HA3 H 3.9663 0.03 2 325 34 34 GLY C C 174.2375 0.2 1 326 34 34 GLY CA C 45.3372 0.2 1 327 34 34 GLY N N 112.9691 0.1 1 328 35 35 THR H H 7.9484 0.03 1 329 35 35 THR HA H 4.3804 0.03 1 330 35 35 THR HB H 4.2314 0.03 1 331 35 35 THR HG2 H 1.1963 0.03 1 332 35 35 THR C C 174.3748 0.2 1 333 35 35 THR CA C 62.1453 0.2 1 334 35 35 THR CB C 70.0135 0.2 1 335 35 35 THR CG2 C 21.5256 0.2 1 336 35 35 THR N N 114.1276 0.1 1 337 36 36 SER HA H 4.5775 0.03 1 338 36 36 SER HB3 H 3.8978 0.03 2 339 36 36 SER C C 173.7776 0.2 1 340 36 36 SER CA C 58.2924 0.2 1 341 36 36 SER CB C 64.2119 0.2 1 342 37 37 THR H H 7.8300 0.03 1 343 37 37 THR HA H 4.1723 0.03 1 344 37 37 THR HB H 4.2532 0.03 1 345 37 37 THR HG2 H 1.1659 0.03 1 346 37 37 THR C C 179.1354 0.2 1 347 37 37 THR CA C 63.2129 0.2 1 348 37 37 THR CB C 70.7042 0.2 1 349 37 37 THR CG2 C 22.1038 0.2 1 350 37 37 THR N N 120.6184 0.1 1 stop_ save_