data_4328 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Human Rad51(1-114) ; _BMRB_accession_number 4328 _BMRB_flat_file_name bmr4328.str _Entry_type original _Submission_date 1999-04-03 _Accession_date 1999-04-05 _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 Aihara Hideki . . 2 Ito Yutaka . . 3 Kurumizaka Hitoshi . . 4 Yokoyama Shigeyuki . . 5 Shibata Takehiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 516 "13C chemical shifts" 332 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-09-13 original author . stop_ _Original_release_date 1999-09-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Aihara, H., Ito, Y., Kurumizaka, H., Yokoyama, S., and Shibata, T., "The N-terminal Domain of the Human Rad51 Protein Binds DNA; Structure and a DNA Binding Surface as Revealed by NMR," J. Mol. Biol. 290, 495-504. ; _Citation_title ; The N-terminal Domain of the Human Rad51 Protein Binds DNA; Structure and a DNA Binding Surface as Revealed by NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99321989 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aihara Hideki . . 2 Ito Yutaka . . 3 Kurumizaka Hitoshi . . 4 Yokoyama Shigeyuki . . 5 Shibata Takehiko . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 290 _Journal_issue na _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 495 _Page_last 504 _Year 1999 _Details . save_ ################################## # Molecular system description # ################################## save_system_HsRad51(1-114) _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of HsRad51' _Abbreviation_common HsRad51(1-114) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HsRad51(1-114) $HsRad51(1-114) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA recombinase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HsRad51(1-114) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human Rad51 protein(1-114)' _Abbreviation_common HsRad51(1-114) _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MAMQMQLEANADTSVEEESF GPQPISRLEQCGINANDVKK LEEAGFHTVEAVAYAPKKEL INIKGISEAKADKILAEAAK LVPMGFTTATEFHQRRSEII QITTGSKELDKLLQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 MET 4 GLN 5 MET 6 GLN 7 LEU 8 GLU 9 ALA 10 ASN 11 ALA 12 ASP 13 THR 14 SER 15 VAL 16 GLU 17 GLU 18 GLU 19 SER 20 PHE 21 GLY 22 PRO 23 GLN 24 PRO 25 ILE 26 SER 27 ARG 28 LEU 29 GLU 30 GLN 31 CYS 32 GLY 33 ILE 34 ASN 35 ALA 36 ASN 37 ASP 38 VAL 39 LYS 40 LYS 41 LEU 42 GLU 43 GLU 44 ALA 45 GLY 46 PHE 47 HIS 48 THR 49 VAL 50 GLU 51 ALA 52 VAL 53 ALA 54 TYR 55 ALA 56 PRO 57 LYS 58 LYS 59 GLU 60 LEU 61 ILE 62 ASN 63 ILE 64 LYS 65 GLY 66 ILE 67 SER 68 GLU 69 ALA 70 LYS 71 ALA 72 ASP 73 LYS 74 ILE 75 LEU 76 ALA 77 GLU 78 ALA 79 ALA 80 LYS 81 LEU 82 VAL 83 PRO 84 MET 85 GLY 86 PHE 87 THR 88 THR 89 ALA 90 THR 91 GLU 92 PHE 93 HIS 94 GLN 95 ARG 96 ARG 97 SER 98 GLU 99 ILE 100 ILE 101 GLN 102 ILE 103 THR 104 THR 105 GLY 106 SER 107 LYS 108 GLU 109 LEU 110 ASP 111 LYS 112 LEU 113 LEU 114 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 BMRB 11046 hsRad51 100.00 339 100.00 100.00 4.72e-73 PDB 1B22 "Rad51 (N-Terminal Domain)" 100.00 114 100.00 100.00 5.93e-76 DBJ BAA02718 "Rad51 protein [Mus musculus]" 100.00 339 97.37 99.12 3.37e-71 DBJ BAA02961 "MmRad51 [Mus musculus]" 100.00 339 97.37 99.12 3.37e-71 DBJ BAA02962 "HsRad51 [Homo sapiens]" 100.00 339 100.00 100.00 4.66e-73 DBJ BAA03189 "RAD51 [Homo sapiens]" 100.00 339 100.00 100.00 4.72e-73 DBJ BAB27489 "unnamed protein product [Mus musculus]" 100.00 339 97.37 99.12 3.37e-71 EMBL CAA69384 "rad51 [Cricetulus griseus]" 100.00 339 99.12 100.00 3.30e-72 EMBL CAG38796 "RAD51 [Homo sapiens]" 100.00 339 100.00 100.00 4.72e-73 GB AAC28561 "Rad51 [Oryctolagus cuniculus]" 100.00 339 97.37 98.25 7.32e-71 GB AAD49705 "Rad51 [Homo sapiens]" 100.00 339 100.00 100.00 4.72e-73 GB AAF61901 "RAD51 [Homo sapiens]" 65.79 75 100.00 100.00 1.22e-45 GB AAF69145 "RAD51 [Homo sapiens]" 100.00 339 100.00 100.00 4.72e-73 GB AAH27384 "RAD51 homolog (S. cerevisiae) [Mus musculus]" 100.00 339 97.37 99.12 3.37e-71 PRF 2102359A "RAD51-like protein" 100.00 339 97.37 99.12 3.37e-71 REF NP_001003043 "DNA repair protein RAD51 homolog 1 [Canis lupus familiaris]" 100.00 339 98.25 99.12 1.56e-71 REF NP_001039644 "DNA repair protein RAD51 homolog 1 [Bos taurus]" 100.00 339 99.12 99.12 2.24e-72 REF NP_001075493 "DNA repair protein RAD51 homolog 1 [Oryctolagus cuniculus]" 100.00 339 97.37 98.25 7.32e-71 REF NP_001102674 "DNA repair protein RAD51 homolog 1 [Rattus norvegicus]" 100.00 339 99.12 100.00 1.50e-72 REF NP_001116653 "DNA repair protein RAD51 homolog 1 [Sus scrofa]" 100.00 339 97.37 99.12 3.22e-71 SP O77507 "RecName: Full=DNA repair protein RAD51 homolog 1" 100.00 339 97.37 98.25 7.32e-71 SP P70099 "RecName: Full=DNA repair protein RAD51 homolog 1" 100.00 339 99.12 100.00 3.30e-72 SP Q06609 "RecName: Full=DNA repair protein RAD51 homolog 1; Short=HsRAD51; Short=hRAD51; AltName: Full=RAD51 homolog A" 100.00 339 100.00 100.00 4.72e-73 SP Q08297 "RecName: Full=DNA repair protein RAD51 homolog 1; AltName: Full=RAD51 homolog A" 100.00 339 97.37 99.12 3.37e-71 SP Q2KJ94 "RecName: Full=DNA repair protein RAD51 homolog 1" 100.00 339 99.12 99.12 2.24e-72 TPG DAA25435 "TPA: DNA repair protein RAD51 homolog 1 [Bos taurus]" 100.00 339 99.12 99.12 2.24e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HsRad51(1-114) 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 $HsRad51(1-114) 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HsRad51(1-114) . mM 1.0 2.0 '[U-95% 13C, U-95% 15N]' Sodium_Phosphate 20.0 mM . . . NaCl 100 mM . . . DTT 2 mM . . . NaN3 0.02 % . . . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Saveframe_category software _Name ANSIG _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX600 _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ARX400 _Field_strength 400 _Details . 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 0.1 n/a temperature 303 0.1 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 . direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . 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 HsRad51(1-114) _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 . 2 ALA CA C 52.44500 0.05 1 2 . 2 ALA CB C 18.94100 0.05 1 3 . 2 ALA N N 131.4864 0.05 1 4 . 2 ALA H H 8.216382 0.02 1 5 . 2 ALA HA H 4.231000 0.02 1 6 . 2 ALA HB H 1.362000 0.02 1 7 . 3 MET CA C 55.34600 0.05 1 8 . 3 MET CB C 32.76300 0.05 1 9 . 3 MET CG C 31.78200 0.05 1 10 . 3 MET N N 120.9830 0.02 1 11 . 3 MET H H 8.360238 0.02 1 12 . 3 MET HA H 4.429000 0.02 1 13 . 3 MET HB2 H 2.023000 0.02 2 14 . 3 MET HG2 H 2.553000 0.02 2 15 . 4 GLN CA C 55.64200 0.05 1 16 . 4 GLN CB C 29.14100 0.05 1 17 . 4 GLN CG C 33.64500 0.05 1 18 . 4 GLN N N 123.5499 0.05 1 19 . 4 GLN H H 8.404408 0.02 1 20 . 4 GLN HA H 4.326000 0.02 1 21 . 4 GLN HB2 H 1.987000 0.02 2 22 . 4 GLN HG2 H 2.347000 0.02 2 23 . 5 MET CA C 55.45900 0.05 1 24 . 5 MET CB C 33.03700 0.05 1 25 . 5 MET N N 123.9954 0.05 1 26 . 5 MET H H 8.431494 0.02 1 27 . 6 GLN CA C 55.54500 0.05 1 28 . 6 GLN CB C 28.49700 0.05 1 29 . 6 GLN CG C 33.64600 0.05 1 30 . 6 GLN N N 123.3111 0.05 1 31 . 6 GLN H H 8.316216 0.02 1 32 . 6 GLN HA H 4.426000 0.02 1 33 . 6 GLN HB2 H 2.037848 0.02 2 34 . 6 GLN HG2 H 2.350664 0.02 2 35 . 7 LEU CA C 55.24900 0.05 1 36 . 7 LEU CB C 42.22700 0.05 1 37 . 7 LEU N N 125.6151 0.05 1 38 . 7 LEU H H 8.231561 0.02 1 39 . 7 LEU HA H 4.321000 0.02 1 40 . 7 LEU HB2 H 1.612000 0.02 2 41 . 7 LEU HD1 H 0.8860000 0.02 2 42 . 8 GLU CA C 56.17300 0.05 1 43 . 8 GLU CB C 30.00900 0.05 1 44 . 8 GLU CG C 36.12800 0.05 1 45 . 8 GLU N N 123.4246 0.05 1 46 . 8 GLU H H 8.346175 0.02 1 47 . 8 GLU HA H 4.240000 0.02 1 48 . 8 GLU HB2 H 1.938000 0.02 2 49 . 8 GLU HB3 H 2.032000 0.02 2 50 . 8 GLU HG2 H 2.252000 0.02 2 51 . 9 ALA CA C 52.31000 0.05 1 52 . 9 ALA CB C 18.99900 0.05 1 53 . 9 ALA N N 126.7645 0.05 1 54 . 9 ALA H H 8.240243 0.02 1 55 . 9 ALA HA H 4.277000 0.02 1 56 . 9 ALA HB H 1.359000 0.02 1 57 . 10 ASN CA C 52.80000 0.05 1 58 . 10 ASN CB C 38.71000 0.05 1 59 . 10 ASN N N 119.7978 0.05 1 60 . 10 ASN H H 8.341186 0.02 1 61 . 10 ASN HA H 4.687000 0.02 1 62 . 10 ASN HB2 H 2.802000 0.02 2 63 . 10 ASN HD21 H 6.891000 0.02 2 64 . 10 ASN HD22 H 7.568000 0.02 2 65 . 11 ALA CA C 52.42900 0.05 1 66 . 11 ALA CB C 19.16400 0.05 1 67 . 11 ALA N N 126.3081 0.05 1 68 . 11 ALA H H 8.196671 0.02 1 69 . 11 ALA HA H 4.293000 0.02 1 70 . 11 ALA HB H 1.368000 0.02 1 71 . 12 ASP CA C 54.06300 0.05 1 72 . 12 ASP CB C 40.88100 0.05 1 73 . 12 ASP N N 121.4582 0.05 1 74 . 12 ASP H H 8.313662 0.02 1 75 . 12 ASP HA H 4.651000 0.02 1 76 . 12 ASP HB2 H 2.616000 0.02 2 77 . 12 ASP HB3 H 2.726000 0.02 2 78 . 13 THR CA C 61.54500 0.05 1 79 . 13 THR CB C 69.36800 0.05 1 80 . 13 THR CG2 C 21.42600 0.05 1 81 . 13 THR N N 116.1785 0.05 1 82 . 13 THR H H 8.028232 0.02 1 83 . 13 THR HA H 4.341000 0.02 1 84 . 13 THR HB H 4.239000 0.02 1 85 . 13 THR HG2 H 1.192000 0.02 1 86 . 14 SER CA C 58.33900 0.05 1 87 . 14 SER CB C 63.50800 0.05 1 88 . 14 SER N N 120.6677 0.05 1 89 . 14 SER H H 8.352583 0.02 1 90 . 14 SER HA H 4.484000 0.02 1 91 . 14 SER HB2 H 3.866000 0.02 2 92 . 15 VAL CA C 61.90900 0.05 1 93 . 15 VAL CB C 32.54700 0.05 1 94 . 15 VAL CG1 C 20.49600 0.05 2 95 . 15 VAL N N 123.2942 0.05 1 96 . 15 VAL H H 8.057923 0.02 1 97 . 15 VAL HA H 4.138000 0.02 1 98 . 15 VAL HB H 2.085000 0.02 1 99 . 15 VAL HG2 H 0.8990000 0.02 2 100 . 16 GLU CA C 56.24700 0.05 1 101 . 16 GLU CB C 30.10700 0.05 1 102 . 16 GLU CG C 36.11800 0.05 1 103 . 16 GLU N N 126.3041 0.05 1 104 . 16 GLU H H 8.384419 0.02 1 105 . 16 GLU HA H 4.277000 0.02 1 106 . 16 GLU HB2 H 1.892000 0.02 2 107 . 16 GLU HB3 H 2.027000 0.02 2 108 . 16 GLU HG2 H 2.244000 0.02 2 109 . 17 GLU CA C 56.38300 0.05 1 110 . 17 GLU CB C 30.23500 0.05 1 111 . 17 GLU CG C 36.15100 0.05 1 112 . 17 GLU N N 124.0888 0.05 1 113 . 17 GLU H H 8.351677 0.02 1 114 . 17 GLU HA H 4.230000 0.02 1 115 . 17 GLU HB2 H 1.918000 0.02 2 116 . 17 GLU HB3 H 2.024000 0.02 2 117 . 17 GLU HG2 H 2.245000 0.02 2 118 . 18 GLU CA C 56.39400 0.05 1 119 . 18 GLU CB C 30.17700 0.05 1 120 . 18 GLU CG C 36.14600 0.05 1 121 . 18 GLU N N 124.0862 0.05 1 122 . 18 GLU H H 8.389320 0.02 1 123 . 18 GLU HA H 4.230000 0.02 1 124 . 18 GLU HB2 H 1.915000 0.02 2 125 . 18 GLU HG2 H 2.191000 0.02 2 126 . 19 SER CA C 57.76100 0.05 1 127 . 19 SER CB C 63.64700 0.05 1 128 . 19 SER N N 118.6621 0.05 1 129 . 19 SER H H 8.202441 0.02 1 130 . 19 SER HA H 4.396000 0.02 1 131 . 19 SER HB2 H 3.757000 0.02 2 132 . 20 PHE CA C 57.29300 0.05 1 133 . 20 PHE CB C 39.56100 0.05 1 134 . 20 PHE N N 124.0364 0.05 1 135 . 20 PHE H H 8.250000 0.02 1 136 . 20 PHE HA H 4.701000 0.02 1 137 . 20 PHE HB2 H 3.013000 0.02 2 138 . 20 PHE HB3 H 3.190000 0.02 2 139 . 20 PHE HD1 H 7.259546 0.02 3 140 . 20 PHE HE1 H 7.328160 0.02 3 141 . 21 GLY CA C 44.57600 0.05 1 142 . 21 GLY N N 112.3273 0.05 1 143 . 21 GLY H H 8.143128 0.02 1 144 . 21 GLY HA2 H 4.062000 0.02 2 145 . 22 PRO CA C 62.41400 0.05 1 146 . 22 PRO CB C 32.38300 0.05 1 147 . 22 PRO CG C 27.20600 0.05 1 148 . 22 PRO HA H 4.597907 0.02 1 149 . 22 PRO HB2 H 2.315792 0.02 2 150 . 22 PRO HB3 H 1.901236 0.02 2 151 . 22 PRO HG2 H 1.988662 0.02 2 152 . 22 PRO HD2 H 3.581459 0.02 2 153 . 23 GLN CA C 53.32500 0.05 1 154 . 23 GLN CB C 30.63200 0.05 1 155 . 23 GLN N N 126.5113 0.05 1 156 . 23 GLN H H 10.09408 0.02 1 157 . 23 GLN HA H 4.742000 0.02 1 158 . 23 GLN HB2 H 1.979776 0.02 2 159 . 23 GLN HG2 H 2.664149 0.02 2 160 . 23 GLN HE21 H 6.631000 0.02 2 161 . 23 GLN HE22 H 7.887000 0.02 2 162 . 24 PRO CA C 62.78200 0.05 1 163 . 24 PRO CB C 31.85400 0.05 1 164 . 24 PRO CG C 27.46600 0.05 1 165 . 24 PRO CD C 50.59200 0.05 1 166 . 24 PRO HA H 4.556068 0.02 1 167 . 24 PRO HB2 H 2.415094 0.02 1 168 . 24 PRO HB3 H 2.181225 0.02 2 169 . 24 PRO HG2 H 2.108035 0.02 2 170 . 24 PRO HD2 H 3.957858 0.02 2 171 . 25 ILE CA C 62.93600 0.05 2 172 . 25 ILE CB C 39.12000 0.05 1 173 . 25 ILE CG1 C 29.38200 0.05 1 174 . 25 ILE CG2 C 16.28300 0.05 1 175 . 25 ILE N N 124.5189 0.05 1 176 . 25 ILE H H 7.551565 0.02 1 177 . 25 ILE HA H 3.819000 0.02 1 178 . 25 ILE HB H 1.158581 0.02 1 179 . 25 ILE HG12 H 1.271981 0.02 2 180 . 25 ILE HG13 H 1.386726 0.02 2 181 . 25 ILE HG2 H 0.9545676 0.02 1 182 . 25 ILE HD1 H 0.6914992 0.02 1 183 . 26 SER CA C 60.40400 0.05 1 184 . 26 SER CB C 61.93100 0.05 1 185 . 26 SER N N 117.7687 0.05 1 186 . 26 SER H H 8.031065 0.02 1 187 . 26 SER HA H 4.116000 0.02 1 188 . 26 SER HB2 H 3.959000 0.02 2 189 . 27 ARG CA C 57.96700 0.05 1 190 . 27 ARG CB C 29.51400 0.05 1 191 . 27 ARG CG C 27.44300 0.05 1 192 . 27 ARG CD C 42.50200 0.05 1 193 . 27 ARG N N 126.4463 0.05 1 194 . 27 ARG H H 8.299527 0.02 1 195 . 27 ARG HA H 4.176000 0.02 1 196 . 27 ARG HB2 H 1.800000 0.02 2 197 . 27 ARG HD2 H 3.282140 0.02 2 198 . 28 LEU CA C 56.99800 0.05 1 199 . 28 LEU CB C 40.51800 0.05 1 200 . 28 LEU CG C 26.20200 0.05 1 201 . 28 LEU CD1 C 22.30000 0.05 2 202 . 28 LEU N N 117.4080 0.05 1 203 . 28 LEU H H 8.238582 0.02 1 204 . 28 LEU HA H 4.031000 0.02 1 205 . 28 LEU HB2 H 1.257000 0.02 2 206 . 28 LEU HB3 H 1.776000 0.02 2 207 . 28 LEU HD1 H 0.7859763 0.02 2 208 . 29 GLU CA C 58.21000 0.05 1 209 . 29 GLU CB C 29.26300 0.05 1 210 . 29 GLU CG C 37.19900 0.05 1 211 . 29 GLU N N 122.0786 0.05 1 212 . 29 GLU H H 7.944904 0.02 1 213 . 29 GLU HA H 4.798000 0.02 1 214 . 29 GLU HB2 H 2.192000 0.02 2 215 . 29 GLU HG2 H 2.355000 0.02 2 216 . 30 GLN CA C 56.80500 0.05 1 217 . 30 GLN CB C 28.40900 0.05 1 218 . 30 GLN CG C 34.34200 0.05 1 219 . 30 GLN N N 118.1414 0.05 1 220 . 30 GLN H H 7.457283 0.02 1 221 . 30 GLN HA H 4.382000 0.02 1 222 . 30 GLN HB2 H 2.197000 0.02 2 223 . 30 GLN HB3 H 2.418000 0.02 2 224 . 30 GLN HG2 H 2.490000 0.02 2 225 . 30 GLN HE21 H 6.870000 0.02 2 226 . 30 GLN HE22 H 7.529000 0.02 2 227 . 31 CYS CA C 57.47800 0.05 1 228 . 31 CYS CB C 27.55600 0.05 1 229 . 31 CYS N N 118.7286 0.05 1 230 . 31 CYS H H 7.509878 0.02 1 231 . 31 CYS HA H 4.592000 0.02 1 232 . 31 CYS HB2 H 2.832000 0.02 2 233 . 31 CYS HB3 H 3.484000 0.02 2 234 . 32 GLY CA C 45.19200 0.05 1 235 . 32 GLY N N 107.0187 0.05 1 236 . 32 GLY H H 7.644527 0.02 1 237 . 32 GLY HA2 H 3.657000 0.02 2 238 . 32 GLY HA3 H 4.125387 0.02 2 239 . 33 ILE CA C 57.76600 0.05 1 240 . 33 ILE CB C 34.98600 0.05 1 241 . 33 ILE CG1 C 27.85000 0.05 1 242 . 33 ILE CG2 C 17.84800 0.05 1 243 . 33 ILE CD1 C 10.95700 0.05 1 244 . 33 ILE N N 122.2372 0.05 1 245 . 33 ILE H H 7.133618 0.02 1 246 . 33 ILE HA H 4.184000 0.02 1 247 . 33 ILE HB H 1.602000 0.02 1 248 . 33 ILE HG12 H 1.053017 0.02 2 249 . 33 ILE HG13 H 1.363861 0.02 2 250 . 33 ILE HG2 H 0.8440000 0.02 1 251 . 33 ILE HD1 H 0.6340000 0.02 1 252 . 34 ASN CA C 54.00200 0.05 1 253 . 34 ASN CB C 39.72700 0.05 1 254 . 34 ASN N N 127.9416 0.05 1 255 . 34 ASN H H 8.991946 0.02 1 256 . 34 ASN HA H 4.435000 0.02 1 257 . 34 ASN HB2 H 2.770000 0.02 2 258 . 34 ASN HB3 H 2.960000 0.02 2 259 . 34 ASN HD21 H 7.038000 0.02 2 260 . 34 ASN HD22 H 7.763000 0.02 2 261 . 35 ALA CA C 55.46600 0.05 1 262 . 35 ALA CB C 18.42400 0.05 1 263 . 35 ALA N N 128.8856 0.05 1 264 . 35 ALA H H 9.029000 . 1 265 . 35 ALA HA H 3.866000 0.02 1 266 . 35 ALA HB H 1.414000 0.02 1 267 . 36 ASN CA C 55.76000 0.05 1 268 . 36 ASN CB C 37.67200 0.05 1 269 . 36 ASN N N 117.7605 0.05 1 270 . 36 ASN H H 8.866500 0.02 1 271 . 36 ASN HA H 4.435000 0.02 1 272 . 36 ASN HB2 H 2.776000 0.02 2 273 . 36 ASN HD21 H 6.949000 0.02 2 274 . 36 ASN HD22 H 7.624000 0.02 2 275 . 37 ASP CA C 57.10500 0.05 1 276 . 37 ASP CB C 39.79600 0.05 1 277 . 37 ASP N N 123.0845 0.05 1 278 . 37 ASP H H 7.654830 0.02 1 279 . 37 ASP HA H 4.444000 0.02 1 280 . 37 ASP HB2 H 2.162000 0.02 2 281 . 37 ASP HB3 H 2.819000 0.02 2 282 . 38 VAL CA C 67.49200 0.05 1 283 . 38 VAL CB C 30.99700 0.05 1 284 . 38 VAL CG1 C 23.19800 0.05 2 285 . 38 VAL N N 122.1574 0.05 1 286 . 38 VAL H H 7.716177 0.02 1 287 . 38 VAL HA H 3.342000 0.02 1 288 . 38 VAL HB H 2.148000 0.02 1 289 . 38 VAL HG1 H 0.8410000 0.02 2 290 . 39 LYS CA C 58.85200 0.05 1 291 . 39 LYS CB C 31.69300 0.05 1 292 . 39 LYS CG C 24.60300 0.05 1 293 . 39 LYS CD C 29.20000 0.05 1 294 . 39 LYS CE C 41.98700 0.05 1 295 . 39 LYS N N 120.5161 0.05 1 296 . 39 LYS H H 7.854529 0.02 1 297 . 39 LYS HA H 4.231000 0.02 1 298 . 39 LYS HB2 H 1.932000 0.02 2 299 . 39 LYS HG2 H 1.521000 0.02 2 300 . 39 LYS HD2 H 1.725792 0.02 2 301 . 39 LYS HE2 H 2.980000 0.02 2 302 . 40 LYS CA C 59.03000 0.05 1 303 . 40 LYS CB C 32.27700 0.05 1 304 . 40 LYS CG C 25.15000 0.05 1 305 . 40 LYS CD C 29.21000 0.05 1 306 . 40 LYS CE C 42.45000 0.05 1 307 . 40 LYS N N 119.5707 0.05 1 308 . 40 LYS H H 7.296339 0.02 1 309 . 40 LYS HA H 4.072000 0.02 1 310 . 40 LYS HB2 H 1.817000 0.02 2 311 . 40 LYS HB3 H 2.091000 0.02 2 312 . 40 LYS HG2 H 1.576000 0.02 2 313 . 40 LYS HE2 H 2.987024 0.02 2 314 . 41 LEU CA C 58.11900 0.05 1 315 . 41 LEU CB C 40.81200 0.05 1 316 . 41 LEU CG C 25.64300 0.05 1 317 . 41 LEU CD1 C 22.99900 0.05 2 318 . 41 LEU N N 121.0183 0.05 1 319 . 41 LEU H H 7.713519 0.02 1 320 . 41 LEU HA H 4.079000 0.02 1 321 . 41 LEU HB2 H 1.357000 0.02 2 322 . 41 LEU HB3 H 2.267000 0.02 2 323 . 41 LEU HG H 1.886000 0.02 1 324 . 41 LEU HD1 H 0.5477591 0.02 2 325 . 41 LEU HD2 H 0.6887378 0.02 2 326 . 42 GLU CA C 59.70600 0.05 1 327 . 42 GLU CB C 29.77700 0.05 1 328 . 42 GLU CG C 37.43500 0.05 1 329 . 42 GLU N N 123.1557 0.05 1 330 . 42 GLU H H 8.513245 0.02 1 331 . 42 GLU HA H 4.061000 0.02 1 332 . 42 GLU HB2 H 2.094000 0.02 2 333 . 42 GLU HB3 H 2.281000 0.02 2 334 . 42 GLU HG2 H 2.406000 0.02 2 335 . 43 GLU CA C 58.64100 0.05 1 336 . 43 GLU CB C 29.23300 0.05 1 337 . 43 GLU CG C 36.78800 0.05 1 338 . 43 GLU N N 122.4367 0.05 1 339 . 43 GLU H H 8.487332 0.02 1 340 . 43 GLU HA H 4.015000 0.02 1 341 . 43 GLU HB2 H 2.138000 0.02 2 342 . 43 GLU HG2 H 2.293000 0.02 2 343 . 43 GLU HG3 H 2.516000 0.02 2 344 . 44 ALA CA C 51.78800 0.05 1 345 . 44 ALA CB C 19.25600 0.05 1 346 . 44 ALA N N 121.7962 0.05 1 347 . 44 ALA H H 7.422805 0.02 1 348 . 44 ALA HA H 4.424000 0.02 1 349 . 44 ALA HB H 1.695000 0.02 1 350 . 45 GLY CA C 44.41400 0.05 1 351 . 45 GLY N N 106.7529 0.05 1 352 . 45 GLY H H 7.639397 0.02 1 353 . 45 GLY HA2 H 3.396000 0.02 2 354 . 45 GLY HA3 H 4.074000 0.02 2 355 . 46 PHE CA C 57.07010 0.05 1 356 . 46 PHE CB C 38.52800 0.05 1 357 . 46 PHE N N 122.2065 0.05 1 358 . 46 PHE H H 8.051931 0.02 1 359 . 46 PHE HA H 4.338213 0.02 1 360 . 46 PHE HB2 H 2.530000 0.02 2 361 . 46 PHE HB3 H 2.772000 0.02 2 362 . 46 PHE HD1 H 7.210338 0.02 3 363 . 46 PHE HE1 H 7.056135 0.02 3 364 . 47 HIS CA C 55.52100 0.05 1 365 . 47 HIS CB C 30.43400 0.05 1 366 . 47 HIS N N 117.4625 0.05 1 367 . 47 HIS H H 8.593471 0.02 1 368 . 47 HIS HA H 4.912000 0.02 1 369 . 47 HIS HB2 H 3.081000 0.02 2 370 . 47 HIS HB3 H 3.453481 0.02 2 371 . 47 HIS HD2 H 7.087505 0.02 3 372 . 47 HIS HE1 H 8.252164 0.02 3 373 . 48 THR CA C 57.71700 0.05 1 374 . 48 THR CB C 72.25400 0.05 1 375 . 48 THR CG2 C 21.82400 0.05 1 376 . 48 THR N N 111.8634 0.05 1 377 . 48 THR H H 7.590190 0.02 1 378 . 48 THR HA H 5.326000 0.02 1 379 . 48 THR HB H 4.791476 0.02 1 380 . 48 THR HG2 H 1.106376 0.02 1 381 . 49 VAL CA C 66.28700 0.05 1 382 . 49 VAL CB C 31.51100 0.05 1 383 . 49 VAL N N 122.8329 0.05 1 384 . 49 VAL H H 8.832468 0.02 1 385 . 49 VAL HA H 3.344000 0.02 1 386 . 49 VAL HB H 1.840198 0.02 1 387 . 49 VAL HG1 H 0.8460000 0.02 2 388 . 50 GLU CA C 61.64700 0.05 1 389 . 50 GLU CB C 28.59700 0.05 1 390 . 50 GLU CG C 38.74600 0.05 1 391 . 50 GLU N N 122.6162 0.05 1 392 . 50 GLU H H 10.02730 0.02 1 393 . 50 GLU HA H 3.586757 0.02 1 394 . 50 GLU HB2 H 1.837401 0.02 2 395 . 50 GLU HB3 H 2.096397 0.02 2 396 . 50 GLU HG2 H 2.183575 0.02 2 397 . 50 GLU HG3 H 2.592385 0.02 2 398 . 51 ALA CA C 54.39300 0.05 1 399 . 51 ALA CB C 19.26400 0.05 1 400 . 51 ALA N N 120.2525 0.05 1 401 . 51 ALA H H 7.840075 0.02 1 402 . 51 ALA HA H 4.175000 0.02 1 403 . 51 ALA HB H 1.718000 0.02 1 404 . 52 VAL CA C 64.30500 0.05 1 405 . 52 VAL N N 117.2374 0.05 1 406 . 52 VAL H H 7.174784 0.02 1 407 . 52 VAL HA H 3.512000 0.02 1 408 . 52 VAL HB H 1.842000 0.02 1 409 . 52 VAL HG1 H 0.6340000 0.02 2 410 . 54 TYR CB C 37.86300 0.05 1 411 . 54 TYR HB2 H 2.725637 0.02 2 412 . 54 TYR HB3 H 3.378473 0.02 2 413 . 54 TYR HD1 H 7.179313 0.02 3 414 . 54 TYR HE1 H 6.727045 0.02 3 415 . 55 ALA CA C 50.51600 0.05 1 416 . 55 ALA CB C 18.17100 0.05 1 417 . 55 ALA N N 129.0878 0.05 1 418 . 55 ALA H H 7.582227 0.02 1 419 . 55 ALA HA H 4.596000 0.02 1 420 . 55 ALA HB H 1.362000 0.02 1 421 . 56 PRO CA C 61.76300 0.05 1 422 . 56 PRO CB C 31.75400 0.05 1 423 . 56 PRO CG C 27.93400 0.05 1 424 . 56 PRO CD C 50.15400 0.05 1 425 . 56 PRO HA H 4.490181 0.02 1 426 . 56 PRO HB2 H 1.869453 0.02 2 427 . 56 PRO HB3 H 2.418571 0.02 2 428 . 56 PRO HG2 H 2.098161 0.02 2 429 . 56 PRO HG3 H 2.173575 0.02 2 430 . 56 PRO HD2 H 3.659271 0.02 2 431 . 56 PRO HD3 H 4.035035 0.02 2 432 . 57 LYS CA C 60.42500 0.05 1 433 . 57 LYS CB C 31.77900 0.05 1 434 . 57 LYS CG C 25.34300 0.05 1 435 . 57 LYS CD C 29.82100 0.05 1 436 . 57 LYS CE C 42.01100 0.05 1 437 . 57 LYS N N 128.4244 0.05 1 438 . 57 LYS H H 8.773128 0.02 1 439 . 57 LYS HA H 3.655576 0.02 1 440 . 57 LYS HB2 H 1.768000 0.02 2 441 . 57 LYS HG2 H 1.258167 0.02 2 442 . 57 LYS HE2 H 2.862415 0.02 2 443 . 58 LYS CA C 58.62900 0.05 1 444 . 58 LYS CB C 32.00500 0.05 1 445 . 58 LYS CG C 24.51900 0.05 1 446 . 58 LYS CD C 29.30600 0.05 1 447 . 58 LYS CE C 41.89500 0.05 1 448 . 58 LYS N N 116.3484 0.05 1 449 . 58 LYS H H 8.472838 0.02 1 450 . 58 LYS HA H 3.910000 0.02 1 451 . 58 LYS HB2 H 1.707000 0.02 2 452 . 58 LYS HB3 H 1.830296 0.02 2 453 . 58 LYS HG2 H 1.400000 0.02 2 454 . 58 LYS HE2 H 2.978494 0.02 2 455 . 59 GLU CA C 57.92600 0.05 1 456 . 59 GLU CB C 29.53700 0.05 1 457 . 59 GLU CG C 36.63900 0.05 1 458 . 59 GLU N N 117.4751 0.05 1 459 . 59 GLU H H 7.441406 0.02 1 460 . 59 GLU HA H 4.226000 0.02 1 461 . 59 GLU HB2 H 2.094000 0.02 2 462 . 59 GLU HB3 H 2.297000 0.02 2 463 . 59 GLU HG2 H 2.417000 0.02 2 464 . 60 LEU CA C 57.12600 0.05 1 465 . 60 LEU CB C 41.91300 0.05 1 466 . 60 LEU CG C 25.60500 0.05 1 467 . 60 LEU CD1 C 23.05000 0.05 2 468 . 60 LEU N N 120.5019 0.05 1 469 . 60 LEU H H 7.346547 0.02 1 470 . 60 LEU HA H 4.107000 0.02 1 471 . 60 LEU HB2 H 1.148000 0.02 2 472 . 60 LEU HB3 H 1.829000 0.02 2 473 . 60 LEU HG H 1.470958 0.02 1 474 . 60 LEU HD1 H 0.3150000 0.02 1 475 . 60 LEU HD2 H 0.6258753 0.02 1 476 . 61 ILE CA C 62.12400 0.05 1 477 . 61 ILE CB C 37.20600 0.05 1 478 . 61 ILE CG1 C 26.58300 0.05 1 479 . 61 ILE CG2 C 18.06700 0.05 1 480 . 61 ILE CD1 C 13.82300 0.05 1 481 . 61 ILE N N 111.1375 0.05 1 482 . 61 ILE H H 7.512108 0.02 1 483 . 61 ILE HA H 4.283000 0.02 1 484 . 61 ILE HB H 2.040000 0.02 1 485 . 61 ILE HG12 H 1.153000 0.02 2 486 . 61 ILE HG13 H 1.310344 0.02 2 487 . 61 ILE HG2 H 0.7882882 0.02 1 488 . 61 ILE HD1 H 0.7880000 0.02 1 489 . 62 ASN CA C 53.12800 0.05 1 490 . 62 ASN CB C 38.82500 0.05 1 491 . 62 ASN N N 119.1712 0.05 1 492 . 62 ASN H H 7.099671 0.02 1 493 . 62 ASN HA H 4.684000 0.02 1 494 . 62 ASN HB2 H 2.764000 0.02 2 495 . 62 ASN HB3 H 2.895000 0.02 2 496 . 62 ASN HD21 H 6.784000 0.02 2 497 . 62 ASN HD22 H 7.628000 0.02 2 498 . 63 ILE CA C 61.41400 0.05 1 499 . 63 ILE CB C 37.16000 0.05 1 500 . 63 ILE CG1 C 27.21500 0.05 1 501 . 63 ILE CG2 C 17.54400 0.05 1 502 . 63 ILE CD1 C 15.16400 0.05 1 503 . 63 ILE N N 125.4873 0.05 1 504 . 63 ILE H H 7.540831 0.02 1 505 . 63 ILE HA H 3.864000 0.02 1 506 . 63 ILE HB H 2.036000 0.02 1 507 . 63 ILE HG12 H 1.936833 0.02 2 508 . 63 ILE HG2 H 0.8350000 0.02 1 509 . 63 ILE HD1 H 0.9410000 0.02 1 510 . 64 LYS CA C 58.17800 0.05 1 511 . 64 LYS CB C 31.38300 0.05 1 512 . 64 LYS CG C 24.57200 0.05 1 513 . 64 LYS CD C 29.00100 0.05 1 514 . 64 LYS CE C 42.08300 0.05 1 515 . 64 LYS N N 131.2483 0.05 1 516 . 64 LYS H H 8.507549 0.02 1 517 . 64 LYS HA H 3.970000 0.02 1 518 . 64 LYS HB2 H 1.779000 0.02 2 519 . 64 LYS HG2 H 1.360029 0.02 2 520 . 64 LYS HD2 H 1.465178 0.02 2 521 . 64 LYS HE2 H 3.006271 0.02 2 522 . 65 GLY CA C 44.69000 0.05 1 523 . 65 GLY N N 114.1282 0.05 1 524 . 65 GLY H H 8.703726 0.02 1 525 . 65 GLY HA2 H 3.649000 0.02 2 526 . 65 GLY HA3 H 4.184000 0.02 2 527 . 66 ILE CA C 58.84000 0.05 1 528 . 66 ILE CB C 33.88200 0.05 1 529 . 66 ILE CG1 C 26.22300 0.05 1 530 . 66 ILE CG2 C 17.07200 0.05 1 531 . 66 ILE CD1 C 9.127596 0.05 1 532 . 66 ILE N N 125.4702 0.05 1 533 . 66 ILE H H 8.078434 0.02 1 534 . 66 ILE HA H 4.127000 0.02 1 535 . 66 ILE HB H 2.615000 0.02 1 536 . 66 ILE HG12 H 1.127002 0.02 2 537 . 66 ILE HG2 H 0.5837966 0.02 1 538 . 66 ILE HD1 H 0.5830000 0.02 1 539 . 67 SER CA C 56.16900 0.05 1 540 . 67 SER CB C 65.39500 0.05 1 541 . 67 SER N N 122.1272 0.05 1 542 . 67 SER H H 6.956452 0.02 1 543 . 67 SER HA H 4.546000 0.02 1 544 . 67 SER HB2 H 4.024000 0.02 2 545 . 67 SER HB3 H 4.382000 0.02 2 546 . 68 GLU CA C 60.78900 0.05 1 547 . 68 GLU CB C 28.69300 0.05 1 548 . 68 GLU CG C 36.83900 0.05 1 549 . 68 GLU N N 122.6577 0.05 1 550 . 68 GLU H H 9.055310 0.02 1 551 . 68 GLU HA H 3.712000 0.02 1 552 . 68 GLU HB2 H 2.042000 0.02 2 553 . 68 GLU HG2 H 2.249000 0.02 2 554 . 69 ALA CA C 54.50400 0.05 1 555 . 69 ALA CB C 17.98600 0.05 1 556 . 69 ALA N N 120.7125 0.05 1 557 . 69 ALA H H 8.252680 0.02 1 558 . 69 ALA HA H 4.170000 0.02 1 559 . 69 ALA HB H 1.373000 0.02 1 560 . 70 LYS CA C 58.70300 0.05 1 561 . 70 LYS CB C 31.94000 0.05 1 562 . 70 LYS CG C 24.84700 0.05 1 563 . 70 LYS CD C 28.99100 0.05 1 564 . 70 LYS CE C 41.11900 0.05 1 565 . 70 LYS N N 121.4258 0.05 1 566 . 70 LYS H H 7.728220 0.02 1 567 . 70 LYS HA H 4.020000 0.02 1 568 . 70 LYS HB2 H 1.763000 0.02 2 569 . 70 LYS HB3 H 1.956000 0.02 2 570 . 70 LYS HG2 H 1.520000 0.02 2 571 . 71 ALA CA C 55.17900 0.05 1 572 . 71 ALA CB C 18.38000 0.05 1 573 . 71 ALA N N 123.8669 0.05 1 574 . 71 ALA H H 8.742566 0.02 1 575 . 71 ALA HA H 3.705000 0.02 1 576 . 71 ALA HB H 1.298000 0.02 1 577 . 72 ASP CA C 57.27800 0.05 1 578 . 72 ASP CB C 39.85000 0.05 1 579 . 72 ASP N N 118.1113 0.05 1 580 . 72 ASP H H 8.232890 0.02 1 581 . 72 ASP HA H 4.332000 0.02 1 582 . 72 ASP HB2 H 2.549000 0.02 2 583 . 72 ASP HB3 H 2.722000 0.02 2 584 . 73 LYS CA C 58.77000 0.05 1 585 . 73 LYS CB C 32.12600 0.05 1 586 . 73 LYS CG C 24.77500 0.05 1 587 . 73 LYS CD C 29.11800 0.05 1 588 . 73 LYS CE C 42.32200 0.05 1 589 . 73 LYS N N 123.5192 0.05 1 590 . 73 LYS H H 7.417854 0.02 1 591 . 73 LYS HA H 4.166000 0.02 1 592 . 73 LYS HB2 H 1.897000 0.02 2 593 . 73 LYS HB3 H 2.003000 0.02 2 594 . 73 LYS HG2 H 1.413000 0.02 2 595 . 73 LYS HD2 H 1.634390 0.02 2 596 . 73 LYS HE2 H 2.856598 0.02 2 597 . 74 ILE CA C 66.06900 0.05 1 598 . 74 ILE CB C 38.03000 0.05 1 599 . 74 ILE CG1 C 30.22700 0.05 1 600 . 74 ILE CG2 C 17.94600 0.05 1 601 . 74 ILE N N 121.5239 0.05 1 602 . 74 ILE H H 8.537052 0.02 1 603 . 74 ILE HA H 3.288000 0.02 1 604 . 74 ILE HB H 1.731000 0.02 1 605 . 74 ILE HG2 H 0.5960000 0.02 1 606 . 75 LEU CA C 57.97300 0.05 1 607 . 75 LEU CB C 41.53500 0.05 1 608 . 75 LEU CG C 27.14400 0.05 1 609 . 75 LEU CD1 C 23.40400 0.05 2 610 . 75 LEU CD2 C 24.81500 0.05 2 611 . 75 LEU N N 119.5662 0.05 1 612 . 75 LEU H H 8.366426 0.02 1 613 . 75 LEU HA H 3.812000 0.02 1 614 . 75 LEU HB2 H 1.373018 0.02 2 615 . 75 LEU HB3 H 1.822990 0.02 2 616 . 75 LEU HD1 H 0.8295414 0.02 2 617 . 76 ALA CA C 54.65300 0.05 1 618 . 76 ALA CB C 18.13000 0.05 1 619 . 76 ALA N N 123.3779 0.05 1 620 . 76 ALA H H 7.909736 0.02 1 621 . 76 ALA HA H 4.077000 0.02 1 622 . 76 ALA HB H 1.487000 0.02 1 623 . 77 GLU CA C 57.33300 0.05 1 624 . 77 GLU CB C 28.25800 0.05 1 625 . 77 GLU CG C 35.16500 0.05 1 626 . 77 GLU N N 117.8219 0.05 1 627 . 77 GLU H H 8.260735 0.02 1 628 . 77 GLU HA H 4.220000 0.02 1 629 . 77 GLU HB2 H 1.725000 0.02 2 630 . 77 GLU HB3 H 2.050321 0.02 2 631 . 77 GLU HG2 H 2.322788 0.02 2 632 . 77 GLU HG3 H 2.652291 0.02 2 633 . 78 ALA CA C 55.03900 0.05 1 634 . 78 ALA CB C 17.53300 0.05 1 635 . 78 ALA N N 123.0262 0.05 1 636 . 78 ALA H H 8.638438 0.02 1 637 . 78 ALA HA H 3.768000 0.02 1 638 . 78 ALA HB H 1.279000 0.02 1 639 . 79 ALA CA C 54.23000 0.05 1 640 . 79 ALA CB C 17.88700 0.05 1 641 . 79 ALA N N 118.2211 0.05 1 642 . 79 ALA H H 7.696017 0.02 1 643 . 79 ALA HA H 3.897000 0.02 1 644 . 79 ALA HB H 1.420000 0.02 1 645 . 80 LYS CA C 57.91700 0.05 1 646 . 80 LYS CB C 32.55400 0.05 1 647 . 80 LYS CG C 25.36800 0.05 1 648 . 80 LYS CD C 29.63200 0.05 1 649 . 80 LYS CE C 41.89800 0.05 1 650 . 80 LYS N N 116.1914 0.05 1 651 . 80 LYS H H 7.031946 0.02 1 652 . 80 LYS HA H 4.069000 0.02 1 653 . 80 LYS HB2 H 1.713000 0.02 2 654 . 80 LYS HB3 H 1.937000 0.02 2 655 . 80 LYS HG2 H 1.431000 0.02 2 656 . 81 LEU CA C 54.76800 0.05 1 657 . 81 LEU CB C 43.31200 0.05 1 658 . 81 LEU CG C 26.29500 0.05 1 659 . 81 LEU CD1 C 22.20200 0.05 2 660 . 81 LEU N N 118.8760 0.05 1 661 . 81 LEU H H 7.279928 0.02 1 662 . 81 LEU HA H 4.321000 0.02 1 663 . 81 LEU HB2 H 1.686000 0.02 2 664 . 81 LEU HB3 H 1.832000 0.02 2 665 . 81 LEU HD1 H 0.7419785 0.02 2 666 . 82 VAL CA C 59.72200 0.05 1 667 . 82 VAL CB C 32.38100 0.05 1 668 . 82 VAL N N 119.7020 0.05 1 669 . 82 VAL H H 7.219203 0.02 1 670 . 82 VAL HA H 4.388000 0.02 1 671 . 82 VAL HB H 2.088000 0.02 1 672 . 82 VAL HG1 H 0.7570000 0.02 2 673 . 82 VAL HG2 H 0.8480000 0.02 2 674 . 83 PRO CA C 63.01200 0.05 1 675 . 83 PRO CB C 31.52700 0.05 1 676 . 83 PRO CG C 27.45400 0.05 1 677 . 83 PRO CD C 50.52600 0.05 1 678 . 83 PRO HA H 4.425705 0.02 1 679 . 83 PRO HB2 H 1.889191 0.02 2 680 . 83 PRO HB3 H 2.434830 0.02 2 681 . 83 PRO HG2 H 2.108903 0.02 2 682 . 83 PRO HG3 H 2.201314 0.02 2 683 . 83 PRO HD2 H 3.700957 0.02 2 684 . 83 PRO HD3 H 3.958930 0.02 2 685 . 84 MET CA C 55.72000 0.05 1 686 . 84 MET CB C 32.56200 0.05 1 687 . 84 MET N N 122.8833 0.05 1 688 . 84 MET H H 8.397916 0.02 1 689 . 84 MET HA H 4.439000 0.02 1 690 . 84 MET HB2 H 1.996000 0.02 2 691 . 84 MET HG2 H 2.548000 0.02 2 692 . 85 GLY CA C 45.05900 0.05 1 693 . 85 GLY N N 111.2864 0.05 1 694 . 85 GLY H H 8.305767 0.02 1 695 . 85 GLY HA2 H 3.86600 0.02 2 696 . 86 PHE CA C 57.77900 0.05 1 697 . 86 PHE CB C 39.40400 0.05 1 698 . 86 PHE N N 121.7226 0.05 1 699 . 86 PHE H H 7.961182 0.02 1 700 . 86 PHE HA H 4.591000 0.02 1 701 . 86 PHE HB2 H 3.048000 0.02 2 702 . 86 PHE HD1 H 7.172767 0.02 3 703 . 86 PHE HE1 H 7.260832 0.02 3 704 . 87 THR CA C 61.62800 0.05 1 705 . 87 THR CB C 69.59600 0.05 1 706 . 87 THR CG2 C 21.34500 0.05 1 707 . 87 THR N N 117.0006 0.05 1 708 . 87 THR H H 8.034599 0.02 1 709 . 87 THR HA H 4.332000 0.02 1 710 . 87 THR HB H 4.183000 0.02 1 711 . 87 THR HG2 H 1.152089 0.02 1 712 . 88 THR CA C 61.63200 0.05 1 713 . 88 THR CB C 69.59900 0.05 1 714 . 88 THR CG2 C 21.60200 0.05 1 715 . 88 THR N N 117.0730 0.05 1 716 . 88 THR H H 8.004180 0.02 1 717 . 88 THR HB H 4.289000 0.02 1 718 . 88 THR HG2 H 1.186000 0.02 1 719 . 89 ALA CA C 52.74800 0.05 1 720 . 89 ALA CB C 18.83900 0.05 1 721 . 89 ALA N N 127.6307 0.05 1 722 . 89 ALA H H 8.283917 0.02 1 723 . 89 ALA HA H 4.287000 0.02 1 724 . 89 ALA HB H 1.383000 0.02 1 725 . 90 THR CA C 62.41800 0.05 1 726 . 90 THR CB C 69.34200 0.05 1 727 . 90 THR CG2 C 21.59800 0.05 1 728 . 90 THR N N 114.7088 0.05 1 729 . 90 THR H H 7.991000 0.02 1 730 . 90 THR HB H 4.169000 0.02 1 731 . 90 THR HG2 H 1.146000 0.02 1 732 . 91 GLU CA C 56.91400 0.05 1 733 . 91 GLU CB C 29.81900 0.05 1 734 . 91 GLU CG C 36.01500 0.05 1 735 . 91 GLU N N 124.1593 0.05 1 736 . 91 GLU H H 8.201937 0.02 1 737 . 91 GLU HA H 4.169000 0.02 1 738 . 91 GLU HB2 H 1.879000 0.02 2 739 . 91 GLU HG2 H 2.099000 0.02 2 740 . 92 PHE CA C 58.34300 0.05 1 741 . 92 PHE CB C 39.14900 0.05 1 742 . 92 PHE N N 122.3236 0.05 1 743 . 92 PHE H H 8.071977 0.02 1 744 . 92 PHE HA H 4.402000 0.02 1 745 . 92 PHE HB2 H 2.978000 0.02 2 746 . 92 PHE HD1 H 7.086693 0.02 3 747 . 92 PHE HE1 H 7.272739 0.02 3 748 . 93 HIS CA C 56.44200 0.05 1 749 . 93 HIS CB C 30.19500 0.05 1 750 . 93 HIS N N 121.6556 0.05 1 751 . 93 HIS H H 8.097771 0.02 1 752 . 93 HIS HA H 4.489000 0.02 1 753 . 93 HIS HB2 H 3.032000 0.02 2 754 . 93 HIS HD2 H 7.023530 0.02 1 755 . 93 HIS HE1 H 7.969058 0.02 1 756 . 94 GLN CA C 56.21300 0.05 1 757 . 94 GLN CB C 29.95100 0.05 1 758 . 95 ARG CA C 56.01100 0.05 1 759 . 95 ARG CB C 28.99100 0.05 1 760 . 95 ARG N N 122.5178 0.05 1 761 . 95 ARG H H 8.157928 0.02 1 762 . 95 ARG HA H 4.213000 0.02 1 763 . 95 ARG HB2 H 1.989000 0.02 2 764 . 95 ARG HB3 H 2.305000 0.02 2 765 . 96 ARG CA C 56.24400 0.05 1 766 . 96 ARG CB C 30.40700 0.05 1 767 . 96 ARG CG C 26.89100 0.05 1 768 . 96 ARG CD C 43.15100 0.05 1 769 . 96 ARG N N 123.7221 0.05 1 770 . 96 ARG HA H 4.277000 0.05 1 771 . 96 ARG HB2 H 1.775000 0.02 2 772 . 96 ARG HG2 H 1.618000 0.02 2 773 . 96 ARG HD2 H 3.135057 0.02 2 774 . 97 SER CA C 58.58200 0.05 1 775 . 97 SER CB C 63.39300 0.05 1 776 . 97 SER N N 118.3098 0.05 1 777 . 97 SER H H 8.244724 0.02 1 778 . 97 SER HA H 4.340721 0.02 1 779 . 97 SER HB2 H 3.853000 0.02 2 780 . 98 GLU CA C 56.43900 0.05 1 781 . 98 GLU CB C 30.02000 0.05 1 782 . 98 GLU CG C 36.12200 0.05 1 783 . 98 GLU N N 124.4197 0.05 1 784 . 98 GLU H H 8.330745 0.02 1 785 . 98 GLU HA H 4.284000 0.02 1 786 . 98 GLU HB2 H 1.935000 0.02 2 787 . 98 GLU HB3 H 2.034000 0.02 2 788 . 98 GLU HG2 H 2.245000 0.02 2 789 . 99 ILE CA C 61.02600 0.05 1 790 . 99 ILE CB C 38.22700 0.05 1 791 . 99 ILE CG1 C 27.19000 0.05 1 792 . 99 ILE CG2 C 17.35400 0.05 1 793 . 99 ILE CD1 C 12.73900 0.05 1 794 . 99 ILE N N 123.1802 0.05 1 795 . 99 ILE H H 8.029654 0.02 1 796 . 99 ILE HA H 4.114104 0.02 1 797 . 99 ILE HB H 1.832000 0.02 1 798 . 99 ILE HG12 H 1.461000 0.02 2 799 . 99 ILE HG2 H 1.154000 0.02 1 800 . 99 ILE HD1 H 0.8392527 0.02 1 801 . 100 ILE CA C 60.79800 0.05 1 802 . 100 ILE CB C 38.23000 0.05 1 803 . 100 ILE CG1 C 27.18400 0.05 1 804 . 100 ILE CG2 C 17.29000 0.05 1 805 . 100 ILE CD1 C 12.55500 0.05 1 806 . 100 ILE N N 126.9850 0.05 1 807 . 100 ILE H H 8.117032 0.02 1 808 . 100 ILE HA H 4.122000 0.02 1 809 . 100 ILE HB H 1.830000 0.02 1 810 . 100 ILE HG12 H 1.450000 0.02 2 811 . 100 ILE HG2 H 1.163000 0.02 1 812 . 100 ILE HD1 H 0.8460000 0.02 1 813 . 101 GLN CA C 55.51900 0.05 1 814 . 101 GLN CB C 29.28400 0.05 1 815 . 101 GLN CG C 33.63300 0.05 1 816 . 101 GLN N N 126.6181 0.05 1 817 . 101 GLN H H 8.357488 0.02 1 818 . 101 GLN HA H 4.353000 0.02 1 819 . 101 GLN HB2 H 1.943000 0.02 2 820 . 101 GLN HB3 H 2.029000 0.02 2 821 . 101 GLN HG2 H 2.306000 0.02 2 822 . 102 ILE CA C 60.95800 0.05 1 823 . 102 ILE CB C 38.47900 0.05 1 824 . 102 ILE CG1 C 27.07500 0.05 1 825 . 102 ILE CG2 C 17.35100 0.05 1 826 . 102 ILE CD1 C 12.75000 0.05 1 827 . 102 ILE N N 124.6451 0.05 1 828 . 102 ILE H H 8.236801 0.02 1 829 . 102 ILE HA H 4.230000 0.02 1 830 . 102 ILE HB H 1.877000 0.02 1 831 . 102 ILE HG12 H 1.511000 0.02 2 832 . 102 ILE HG2 H 1.197000 0.02 1 833 . 102 ILE HD1 H 0.8910000 0.02 1 834 . 103 THR CA C 61.44600 0.05 1 835 . 103 THR CB C 69.56400 0.05 1 836 . 103 THR CG2 C 21.34500 0.05 1 837 . 103 THR N N 119.8996 0.05 1 838 . 103 THR H H 8.268383 0.02 1 839 . 103 THR HA H 4.445000 0.02 1 840 . 103 THR HB H 4.250000 0.02 1 841 . 103 THR HG2 H 1.189000 0.02 1 842 . 104 THR CA C 61.86000 0.05 1 843 . 104 THR CB C 69.56900 0.05 1 844 . 104 THR CG2 C 21.39600 0.05 1 845 . 104 THR N N 118.0567 0.05 1 846 . 104 THR H H 8.194077 0.02 1 847 . 104 THR HA H 4.340000 0.02 1 848 . 104 THR HB H 4.233000 0.02 1 849 . 104 THR HG2 H 1.205000 0.02 1 850 . 105 GLY CA C 45.03900 0.05 1 851 . 105 GLY N N 113.1436 0.05 1 852 . 105 GLY H H 8.407466 0.02 1 853 . 105 GLY HA2 H 4.001000 0.02 2 854 . 106 SER CA C 58.04700 0.05 1 855 . 106 SER CB C 63.60300 0.05 1 856 . 106 SER N N 117.5863 0.05 1 857 . 106 SER H H 8.181786 0.02 1 858 . 106 SER HA H 4.441000 0.02 1 859 . 106 SER HB2 H 3.861000 0.02 2 860 . 107 LYS CA C 56.41100 0.05 1 861 . 107 LYS CB C 32.59700 0.05 1 862 . 107 LYS CG C 24.52800 0.05 1 863 . 107 LYS CD C 28.88500 0.05 1 864 . 107 LYS CE C 41.97334 0.05 1 865 . 107 LYS N N 125.3762 0.05 1 866 . 107 LYS H H 8.417376 0.02 1 867 . 107 LYS HA H 4.316000 0.02 1 868 . 107 LYS HB2 H 1.812000 0.02 2 869 . 107 LYS HG2 H 1.424000 0.02 2 870 . 107 LYS HE2 H 2.981000 0.02 2 871 . 108 GLU CA C 56.66100 0.05 1 872 . 108 GLU CB C 29.70400 0.05 1 873 . 108 GLU CG C 36.15500 0.05 1 874 . 108 GLU N N 123.1199 0.05 1 875 . 108 GLU H H 8.367821 0.02 1 876 . 108 GLU HA H 4.225000 0.02 1 877 . 108 GLU HB2 H 1.915000 0.02 2 878 . 108 GLU HB3 H 2.032000 0.02 2 879 . 108 GLU HG2 H 2.249000 0.02 2 880 . 109 LEU CA C 55.35700 0.05 1 881 . 109 LEU CB C 41.96500 0.05 1 882 . 109 LEU CG C 26.96400 0.05 1 883 . 109 LEU CD1 C 23.13000 0.05 2 884 . 109 LEU CD2 C 24.83100 0.05 2 885 . 109 LEU N N 124.0162 0.05 1 886 . 109 LEU H H 8.101938 0.02 1 887 . 109 LEU HA H 4.229595 0.02 1 888 . 109 LEU HB2 H 1.624000 0.02 2 889 . 109 LEU HD1 H 0.8888118 0.02 2 890 . 110 ASP CA C 54.48900 0.05 1 891 . 110 ASP CB C 40.68700 0.05 1 892 . 110 ASP N N 122.2604 0.05 1 893 . 110 ASP H H 8.197801 0.02 1 894 . 110 ASP HA H 4.493000 0.02 1 895 . 110 ASP HB2 H 2.645000 0.02 2 896 . 111 LYS CA C 56.23200 0.05 1 897 . 111 LYS CB C 32.60400 0.05 1 898 . 111 LYS CG C 24.51800 0.05 1 899 . 111 LYS CD C 28.97900 0.05 1 900 . 111 LYS CE C 42.04400 0.05 1 901 . 111 LYS N N 122.6052 0.05 1 902 . 111 LYS H H 7.973685 0.02 1 903 . 111 LYS HA H 4.234000 0.02 1 904 . 111 LYS HB2 H 1.734000 0.02 2 905 . 111 LYS HB3 H 1.816000 0.02 2 906 . 111 LYS HG2 H 1.414000 0.02 2 907 . 111 LYS HE2 H 2.979000 0.02 2 908 . 112 LEU CA C 55.12900 0.05 1 909 . 112 LEU CB C 41.81200 0.05 1 910 . 112 LEU CG C 26.96000 0.05 1 911 . 112 LEU CD1 C 23.19800 0.05 2 912 . 112 LEU CD2 C 24.80500 0.05 2 913 . 112 LEU N N 123.8266 0.05 1 914 . 112 LEU H H 8.084210 0.02 1 915 . 112 LEU HA H 4.285000 0.02 1 916 . 112 LEU HB2 H 1.632647 0.02 2 917 . 112 LEU HD1 H 0.8900000 0.02 2 918 . 113 LEU CA C 54.70100 0.05 1 919 . 113 LEU CB C 41.81300 0.05 1 920 . 113 LEU CG C 26.93000 0.05 1 921 . 113 LEU CD1 C 23.05900 0.05 2 922 . 113 LEU CD2 C 24.94800 0.05 2 923 . 113 LEU N N 124.4947 0.05 1 924 . 113 LEU H H 8.022447 0.02 1 925 . 113 LEU HA H 4.366000 0.02 1 926 . 113 LEU HB2 H 1.628000 0.02 2 927 . 113 LEU HD1 H 0.8860000 0.02 2 928 . 114 GLN CA C 57.24800 0.05 1 929 . 114 GLN CB C 30.41300 0.05 1 930 . 114 GLN N N 127.4527 0.05 1 931 . 114 GLN H H 7.716180 0.02 1 932 . 114 GLN HA H 4.131000 0.02 1 933 . 114 GLN HB2 H 1.897000 0.02 2 934 . 114 GLN HB3 H 2.092000 0.02 2 935 . 114 GLN HG2 H 2.256000 0.02 2 stop_ save_ save_assigned_chemical_shifts_two _Saveframe_category assigned_chemical_shifts _Details ; The chemical shifts in this saveframe are values for the minor conformation (Two sets of peaks were observed for a certain region) ; 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 HsRad51(1-114) _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 . 21 GLY CA C 44.17500 0.05 1 2 . 21 GLY N N 128.45 0.05 1 3 . 21 GLY H H 8.074 0.02 1 4 . 21 GLY HA2 H 3.657 0.02 2 5 . 21 GLY HA3 H 4.074 0.02 2 6 . 23 GLN N N 127.13 0.05 1 7 . 23 GLN H H 10.678 0.02 1 8 . 23 GLN HA H 4.855 0.02 1 9 . 23 GLN HB2 H 1.994 0.02 2 10 . 49 VAL N N 123.00 0.05 1 11 . 49 VAL H H 8.911 0.02 1 12 . 49 VAL HA H 3.341 0.02 1 13 . 49 VAL HB H 1.800 0.02 1 14 . 49 VAL HG1 H 0.836 0.02 2 15 . 50 GLU CA C 62.13 0.05 1 16 . 50 GLU N N 123.16 0.05 1 17 . 50 GLU H H 10.407 0.02 1 18 . 50 GLU HA H 3.552 0.02 1 19 . 50 GLU HB2 H 1.811 0.02 2 20 . 50 GLU HB3 H 2.128 0.02 2 21 . 51 ALA N N 120.07 0.05 1 22 . 51 ALA H H 7.892 0.02 1 23 . 51 ALA HA H 4.160 0.02 1 24 . 51 ALA HB H 1.706 0.02 1 stop_ save_