data_27184 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N resonance assignments of the OB domain of the single stranded DNA-binding protein hSSB2 (NABP1/OBFC1B) and chemical shift mapping of the DNA-binding interface ; _BMRB_accession_number 27184 _BMRB_flat_file_name bmr27184.str _Entry_type original _Submission_date 2017-07-19 _Accession_date 2017-07-19 _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 Kariawasam Ruvini . . 2 Knight Maddison . . 3 Gamsjaeger Roland . . 4 Cubeddu Liza . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 118 "13C chemical shifts" 361 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-06 update BMRB 'update entry citation' 2017-10-27 original author 'original release' stop_ _Original_release_date 2017-07-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone 1H, 13C and 15N resonance assignments of the OB domain of the single stranded DNA-binding protein hSSB2 (NABP1/OBFC1B) and chemical shift mapping of the DNA-binding interface ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29063999 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kariawasam Ruvini . . 2 Knight Maddison . . 3 Gamsjaeger Roland . . 4 Cubeddu Liza . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 111 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hSSB2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hSSB2 $hSSB2 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_hSSB2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hSSB2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; GPLGSMNRVNDPLIFIRDIK PGLKNLNVVFIVLEIGRVTK TKDGHEVRSCKVADKTGSIT ISVWDEIGGLIQPGDIIRLT RGYASMWKGCLTLYTGRGGE LQKIGEFCMVYSEVPNFSEP NPDYRGQQNK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 LEU 4 -1 GLY 5 0 SER 6 1 MET 7 2 ASN 8 3 ARG 9 4 VAL 10 5 ASN 11 6 ASP 12 7 PRO 13 8 LEU 14 9 ILE 15 10 PHE 16 11 ILE 17 12 ARG 18 13 ASP 19 14 ILE 20 15 LYS 21 16 PRO 22 17 GLY 23 18 LEU 24 19 LYS 25 20 ASN 26 21 LEU 27 22 ASN 28 23 VAL 29 24 VAL 30 25 PHE 31 26 ILE 32 27 VAL 33 28 LEU 34 29 GLU 35 30 ILE 36 31 GLY 37 32 ARG 38 33 VAL 39 34 THR 40 35 LYS 41 36 THR 42 37 LYS 43 38 ASP 44 39 GLY 45 40 HIS 46 41 GLU 47 42 VAL 48 43 ARG 49 44 SER 50 45 CYS 51 46 LYS 52 47 VAL 53 48 ALA 54 49 ASP 55 50 LYS 56 51 THR 57 52 GLY 58 53 SER 59 54 ILE 60 55 THR 61 56 ILE 62 57 SER 63 58 VAL 64 59 TRP 65 60 ASP 66 61 GLU 67 62 ILE 68 63 GLY 69 64 GLY 70 65 LEU 71 66 ILE 72 67 GLN 73 68 PRO 74 69 GLY 75 70 ASP 76 71 ILE 77 72 ILE 78 73 ARG 79 74 LEU 80 75 THR 81 76 ARG 82 77 GLY 83 78 TYR 84 79 ALA 85 80 SER 86 81 MET 87 82 TRP 88 83 LYS 89 84 GLY 90 85 CYS 91 86 LEU 92 87 THR 93 88 LEU 94 89 TYR 95 90 THR 96 91 GLY 97 92 ARG 98 93 GLY 99 94 GLY 100 95 GLU 101 96 LEU 102 97 GLN 103 98 LYS 104 99 ILE 105 100 GLY 106 101 GLU 107 102 PHE 108 103 CYS 109 104 MET 110 105 VAL 111 106 TYR 112 107 SER 113 108 GLU 114 109 VAL 115 110 PRO 116 111 ASN 117 112 PHE 118 113 SER 119 114 GLU 120 115 PRO 121 116 ASN 122 117 PRO 123 118 ASP 124 119 TYR 125 120 ARG 126 121 GLY 127 122 GLN 128 123 GLN 129 124 ASN 130 125 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hSSB2 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 $hSSB2 'recombinant technology' . Escherichia coli . pGex6-P 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 $hSSB2 0.5 mM 'natural abundance' MES 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 'ionic strength' 50 . mM pH 6 . 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' '3D HN(CA)CO' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '2D 1H-13C HSQC' 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 hSSB2 _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 6 MET H H 8.057 0.008 1 2 1 6 MET C C 180.569 0 1 3 1 6 MET CA C 57.335 0 1 4 1 6 MET CB C 33.878 0 1 5 1 6 MET N N 127.102 0.07 1 6 2 7 ASN C C 176.049 0 1 7 2 7 ASN CA C 53.508 0.054 1 8 2 7 ASN CB C 38.736 0.15 1 9 3 8 ARG H H 8.272 0.002 1 10 3 8 ARG C C 176.1 0.07 1 11 3 8 ARG CA C 56.272 0.021 1 12 3 8 ARG CB C 30.855 0.018 1 13 3 8 ARG N N 121.51 0.112 1 14 4 9 VAL H H 8.271 0 1 15 4 9 VAL C C 175.703 0.02 1 16 4 9 VAL CA C 62.431 0.051 1 17 4 9 VAL CB C 32.593 0.104 1 18 4 9 VAL N N 121.59 0.034 1 19 5 10 ASN H H 8.434 0.107 1 20 5 10 ASN C C 174.452 0.018 1 21 5 10 ASN CA C 53.095 0.085 1 22 5 10 ASN CB C 39.197 0.062 1 23 5 10 ASN N N 121.942 0.099 1 24 6 11 ASP H H 8.096 0.001 1 25 6 11 ASP C C 173.287 0 1 26 6 11 ASP CA C 54.864 0 1 27 6 11 ASP CB C 40.792 0 1 28 6 11 ASP N N 122.148 0.023 1 29 7 12 PRO C C 176.207 0 1 30 7 12 PRO CA C 63.031 0.106 1 31 7 12 PRO CB C 32.112 0.097 1 32 8 13 LEU H H 8.098 0.002 1 33 8 13 LEU C C 176.438 0.012 1 34 8 13 LEU CA C 54.682 0.061 1 35 8 13 LEU CB C 43.535 0.056 1 36 8 13 LEU N N 122.87 0.096 1 37 9 14 ILE H H 8.43 0.003 1 38 9 14 ILE C C 174.201 0.091 1 39 9 14 ILE CA C 58.93 0.046 1 40 9 14 ILE CB C 32.295 0 1 41 9 14 ILE N N 121.814 0.097 1 42 10 15 PHE H H 8.61 0.003 1 43 10 15 PHE C C 177.74 0.058 1 44 10 15 PHE CA C 56.872 0.06 1 45 10 15 PHE CB C 40.821 0.078 1 46 10 15 PHE N N 121.099 0.107 1 47 11 16 ILE H H 10.287 0.003 1 48 11 16 ILE C C 177.848 0.076 1 49 11 16 ILE CA C 66.162 0.028 1 50 11 16 ILE CB C 36.696 0 1 51 11 16 ILE N N 124.752 0.119 1 52 12 17 ARG H H 8.177 0.002 1 53 12 17 ARG C C 175.416 0.052 1 54 12 17 ARG CA C 56.9 0.007 1 55 12 17 ARG CB C 30.104 0.005 1 56 12 17 ARG N N 114.969 0.083 1 57 13 18 ASP H H 7.8 0.011 1 58 13 18 ASP C C 175.647 0.029 1 59 13 18 ASP CA C 54.701 0.159 1 60 13 18 ASP CB C 41.873 0.027 1 61 13 18 ASP N N 118.563 0.131 1 62 14 19 ILE H H 7.483 0.005 1 63 14 19 ILE C C 173.956 0.092 1 64 14 19 ILE CA C 64.599 0.035 1 65 14 19 ILE CB C 36.764 0.135 1 66 14 19 ILE N N 121.393 0.066 1 67 15 20 LYS H H 6.311 0.002 1 68 15 20 LYS C C 172.687 0 1 69 15 20 LYS CA C 52.304 0 1 70 15 20 LYS CB C 34.136 0 1 71 15 20 LYS N N 124.4 0.057 1 72 16 21 PRO C C 176.874 0.013 1 73 16 21 PRO CA C 63.56 0 1 74 16 21 PRO CB C 31.536 0 1 75 17 22 GLY H H 8.413 0.002 1 76 17 22 GLY C C 174.438 0.107 1 77 17 22 GLY CA C 45.304 0.025 1 78 17 22 GLY N N 111.42 0.048 1 79 18 23 LEU H H 7.34 0.013 1 80 18 23 LEU C C 176.225 0.003 1 81 18 23 LEU CA C 55.356 0.014 1 82 18 23 LEU CB C 43.542 0.073 1 83 18 23 LEU N N 119.816 0.034 1 84 19 24 LYS H H 8.349 0.009 1 85 19 24 LYS C C 174.68 0.044 1 86 19 24 LYS CA C 54.614 0.126 1 87 19 24 LYS CB C 35.585 0.083 1 88 19 24 LYS N N 119.958 0.056 1 89 20 25 ASN H H 8.714 0.002 1 90 20 25 ASN C C 174.516 0.086 1 91 20 25 ASN CA C 54.297 0.042 1 92 20 25 ASN CB C 37.433 0.031 1 93 20 25 ASN N N 116.539 0.058 1 94 21 26 LEU H H 8.812 0.002 1 95 21 26 LEU C C 175.265 0 1 96 21 26 LEU CA C 54.799 0.162 1 97 21 26 LEU CB C 43.319 0.097 1 98 21 26 LEU N N 118.114 0.098 1 99 22 27 ASN H H 8.06 0.003 1 100 22 27 ASN C C 173.032 0.006 1 101 22 27 ASN CA C 51.577 0.056 1 102 22 27 ASN CB C 39.912 0.023 1 103 22 27 ASN N N 122.389 0.08 1 104 23 28 VAL H H 8.564 0.003 1 105 23 28 VAL C C 172.617 0.059 1 106 23 28 VAL CA C 59.971 0.056 1 107 23 28 VAL CB C 36.441 0.013 1 108 23 28 VAL N N 121.268 0.077 1 109 24 29 VAL H H 8.261 0.006 1 110 24 29 VAL C C 174.206 0.02 1 111 24 29 VAL CA C 60.464 0.028 1 112 24 29 VAL CB C 33.62 0.083 1 113 24 29 VAL N N 126.024 0.091 1 114 25 30 PHE H H 8.413 0.001 1 115 25 30 PHE C C 172.478 0.02 1 116 25 30 PHE CA C 54.325 0.077 1 117 25 30 PHE CB C 41.7 0.036 1 118 25 30 PHE N N 121.591 0.047 1 119 26 31 ILE H H 9.483 0.003 1 120 26 31 ILE C C 174.824 0.039 1 121 26 31 ILE CA C 57.538 0.059 1 122 26 31 ILE CB C 41.197 0.017 1 123 26 31 ILE N N 117.88 0.092 1 124 27 32 VAL H H 8.632 0.004 1 125 27 32 VAL C C 175.727 0.038 1 126 27 32 VAL CA C 63.212 0.079 1 127 27 32 VAL CB C 31.398 0.041 1 128 27 32 VAL N N 125.908 0.071 1 129 28 33 LEU H H 9.26 0.01 1 130 28 33 LEU C C 177.003 0.035 1 131 28 33 LEU CA C 55.781 0.068 1 132 28 33 LEU CB C 42.469 0 1 133 28 33 LEU N N 128.097 0.07 1 134 29 34 GLU H H 7.692 0.002 1 135 29 34 GLU C C 174.144 0.043 1 136 29 34 GLU CA C 55.245 0.116 1 137 29 34 GLU CB C 34.239 0.056 1 138 29 34 GLU N N 115.724 0.044 1 139 30 35 ILE H H 8.938 0.004 1 140 30 35 ILE C C 175.717 0.028 1 141 30 35 ILE CA C 60.467 0.004 1 142 30 35 ILE CB C 39.568 0.057 1 143 30 35 ILE N N 123.474 0.125 1 144 31 36 GLY H H 8.118 0.149 1 145 31 36 GLY C C 172.926 0.042 1 146 31 36 GLY CA C 44.649 0.114 1 147 31 36 GLY N N 115.531 0.053 1 148 32 37 ARG H H 8.182 0.001 1 149 32 37 ARG C C 176.64 0.042 1 150 32 37 ARG CA C 55.933 0.174 1 151 32 37 ARG CB C 31.051 0.089 1 152 32 37 ARG N N 117.969 0.057 1 153 33 38 VAL H H 8.408 0.003 1 154 33 38 VAL C C 176.077 0.066 1 155 33 38 VAL CA C 62.547 0.068 1 156 33 38 VAL CB C 32.775 0.054 1 157 33 38 VAL N N 123.061 0.072 1 158 34 39 THR H H 8.871 0.024 1 159 34 39 THR C C 172.659 0.062 1 160 34 39 THR CA C 60.907 0.037 1 161 34 39 THR CB C 71.247 0.124 1 162 34 39 THR N N 121.911 0.099 1 163 35 40 LYS H H 8.484 0.003 1 164 35 40 LYS C C 177.734 0.091 1 165 35 40 LYS CA C 54.806 0.118 1 166 35 40 LYS CB C 34.166 0.013 1 167 35 40 LYS N N 122.815 0.08 1 168 36 41 THR H H 8.896 0.003 1 169 36 41 THR C C 176.86 0 1 170 36 41 THR CA C 60.864 0.054 1 171 36 41 THR CB C 71.103 0.051 1 172 36 41 THR N N 115.58 0.072 1 173 37 42 LYS H H 9.074 0.007 1 174 37 42 LYS C C 176.821 0.065 1 175 37 42 LYS CA C 58.55 0.012 1 176 37 42 LYS CB C 32.103 0 1 177 37 42 LYS N N 122.013 0.052 1 178 38 43 ASP H H 8.185 0.005 1 179 38 43 ASP C C 176.29 0.091 1 180 38 43 ASP CA C 52.948 0.131 1 181 38 43 ASP CB C 39.706 0.096 1 182 38 43 ASP N N 114.721 0.144 1 183 39 44 GLY H H 7.812 0.007 1 184 39 44 GLY C C 174.529 0.026 1 185 39 44 GLY CA C 46.33 0.079 1 186 39 44 GLY N N 106.299 0.039 1 187 40 45 HIS H H 7.786 0.002 1 188 40 45 HIS C C 173.943 0.056 1 189 40 45 HIS CA C 55.317 0.034 1 190 40 45 HIS CB C 29.976 0.083 1 191 40 45 HIS N N 117.653 0.122 1 192 41 46 GLU H H 8.83 0.002 1 193 41 46 GLU C C 175.08 0.023 1 194 41 46 GLU CA C 55.721 0.122 1 195 41 46 GLU CB C 32.241 0.098 1 196 41 46 GLU N N 121.293 0.042 1 197 42 47 VAL H H 8.797 0.002 1 198 42 47 VAL C C 174.412 0 1 199 42 47 VAL CA C 60.219 0.129 1 200 42 47 VAL CB C 35.043 0.007 1 201 42 47 VAL N N 120.761 0.11 1 202 43 48 ARG H H 8.44 0.003 1 203 43 48 ARG C C 174.659 0.106 1 204 43 48 ARG CA C 54.487 0.1 1 205 43 48 ARG CB C 34.413 0 1 206 43 48 ARG N N 123.182 0.045 1 207 44 49 SER H H 8.906 0.001 1 208 44 49 SER C C 174.793 0.09 1 209 44 49 SER CA C 57.557 0.137 1 210 44 49 SER CB C 63.732 0.05 1 211 44 49 SER N N 120.302 0.062 1 212 45 50 CYS H H 9.29 0.003 1 213 45 50 CYS C C 172.176 0.023 1 214 45 50 CYS CA C 56.722 0.052 1 215 45 50 CYS CB C 29.728 0.106 1 216 45 50 CYS N N 122.89 0.105 1 217 46 51 LYS H H 8.6 0.002 1 218 46 51 LYS C C 175.186 0.082 1 219 46 51 LYS CA C 55.9 0.038 1 220 46 51 LYS CB C 34.574 0.111 1 221 46 51 LYS N N 125.843 0.085 1 222 47 52 VAL H H 9.08 0.002 1 223 47 52 VAL C C 173.716 0.046 1 224 47 52 VAL CA C 58.606 0.095 1 225 47 52 VAL CB C 33.98 0 1 226 47 52 VAL N N 122.603 0.09 1 227 48 53 ALA H H 8.745 0.006 1 228 48 53 ALA C C 175.195 0.036 1 229 48 53 ALA CA C 51.869 0.109 1 230 48 53 ALA CB C 25.409 0.064 1 231 48 53 ALA N N 120.01 0.158 1 232 49 54 ASP H H 9.335 0.003 1 233 49 54 ASP C C 178.296 0.027 1 234 49 54 ASP CA C 53.117 0.08 1 235 49 54 ASP CB C 42.483 0.008 1 236 49 54 ASP N N 120.144 0.08 1 237 50 55 LYS H H 9.097 0.004 1 238 50 55 LYS C C 176.035 0.064 1 239 50 55 LYS CA C 59.594 0.036 1 240 50 55 LYS CB C 31.613 0.01 1 241 50 55 LYS N N 117.33 0.126 1 242 51 56 THR H H 9.714 0.005 1 243 51 56 THR C C 172.791 0.022 1 244 51 56 THR CA C 62.155 0.106 1 245 51 56 THR CB C 69.63 0.147 1 246 51 56 THR N N 112.633 0.09 1 247 52 57 GLY H H 7.737 0.004 1 248 52 57 GLY C C 171.052 0.009 1 249 52 57 GLY CA C 45.232 0.096 1 250 52 57 GLY N N 110.08 0.049 1 251 53 58 SER H H 8.903 0.003 1 252 53 58 SER C C 172.542 0.053 1 253 53 58 SER CA C 56.043 0.139 1 254 53 58 SER CB C 68.72 0.079 1 255 53 58 SER N N 108.21 0.1 1 256 54 59 ILE H H 9.125 0.002 1 257 54 59 ILE C C 172.185 0.019 1 258 54 59 ILE CA C 60.65 0 1 259 54 59 ILE CB C 42.46 0 1 260 54 59 ILE N N 119.297 0.086 1 261 55 60 THR H H 8.831 0.011 1 262 55 60 THR C C 173.199 0.08 1 263 55 60 THR CA C 61.844 0.071 1 264 55 60 THR CB C 69.937 0.094 1 265 55 60 THR N N 120.423 0.086 1 266 56 61 ILE H H 9.03 0.004 1 267 56 61 ILE C C 173.139 0.044 1 268 56 61 ILE CA C 56.619 0.179 1 269 56 61 ILE CB C 41.398 0 1 270 56 61 ILE N N 122.676 0.035 1 271 57 62 SER H H 8.152 0.002 1 272 57 62 SER C C 173.972 0.029 1 273 57 62 SER CA C 56.733 0.039 1 274 57 62 SER CB C 63.755 0.05 1 275 57 62 SER N N 121.861 0.079 1 276 58 63 VAL H H 8.96 0.003 1 277 58 63 VAL C C 175.574 0.074 1 278 58 63 VAL CA C 61.358 0.133 1 279 58 63 VAL CB C 34.008 0 1 280 58 63 VAL N N 125.622 0.093 1 281 59 64 TRP H H 8.618 0.004 1 282 59 64 TRP C C 176.142 0.096 1 283 59 64 TRP CA C 57.199 0.103 1 284 59 64 TRP CB C 30.966 0 1 285 59 64 TRP N N 129.814 0.069 1 286 60 65 ASP H H 9.335 0.003 1 287 60 65 ASP C C 176.794 0 1 288 60 65 ASP CA C 56.264 0.046 1 289 60 65 ASP CB C 40.474 0 1 290 60 65 ASP N N 120.048 0.068 1 291 61 66 GLU H H 9.012 0.002 1 292 61 66 GLU C C 178.552 0.033 1 293 61 66 GLU CA C 59.43 0.037 1 294 61 66 GLU CB C 29.066 0 1 295 61 66 GLU N N 120.319 0.094 1 296 62 67 ILE H H 8.116 0.002 1 297 62 67 ILE C C 177.397 0.02 1 298 62 67 ILE CA C 62.961 0 1 299 62 67 ILE CB C 37.924 0 1 300 62 67 ILE N N 119.214 0.046 1 301 63 68 GLY H H 7.958 0.004 1 302 63 68 GLY C C 174.512 0.059 1 303 63 68 GLY CA C 46.668 0.075 1 304 63 68 GLY N N 107.917 0.059 1 305 64 69 GLY H H 7.862 0.001 1 306 64 69 GLY C C 174.228 0.077 1 307 64 69 GLY CA C 45.541 0.003 1 308 64 69 GLY N N 106.061 0.047 1 309 65 70 LEU H H 7.772 0.004 1 310 65 70 LEU C C 177.357 0 1 311 65 70 LEU CA C 54.993 0.015 1 312 65 70 LEU CB C 42.637 0 1 313 65 70 LEU N N 120.541 0.034 1 314 66 71 ILE H H 7.209 0.004 1 315 66 71 ILE C C 174.002 0 1 316 66 71 ILE CA C 61.707 0.052 1 317 66 71 ILE CB C 39.811 0.09 1 318 66 71 ILE N N 119.639 0.034 1 319 67 72 GLN H H 8.721 0.002 1 320 67 72 GLN C C 172.715 0 1 321 67 72 GLN CA C 52.652 0 1 322 67 72 GLN CB C 30.87 0 1 323 67 72 GLN N N 123.4 0.07 1 324 68 73 PRO C C 177.038 0.061 1 325 68 73 PRO CA C 63.455 0.102 1 326 68 73 PRO CB C 30.902 0 1 327 69 74 GLY H H 9.355 0.01 1 328 69 74 GLY C C 173.406 0 1 329 69 74 GLY CA C 44.634 0.067 1 330 69 74 GLY N N 114.293 0.094 1 331 70 75 ASP H H 7.885 0.002 1 332 70 75 ASP C C 174.697 0.114 1 333 70 75 ASP CA C 56.31 0.051 1 334 70 75 ASP CB C 41.266 0.031 1 335 70 75 ASP N N 121.732 0.106 1 336 71 76 ILE H H 8.339 0.006 1 337 71 76 ILE C C 175.152 0.054 1 338 71 76 ILE CA C 60.118 0.111 1 339 71 76 ILE CB C 37.348 0 1 340 71 76 ILE N N 122.393 0.075 1 341 72 77 ILE H H 9.144 0.004 1 342 72 77 ILE C C 172.679 0.028 1 343 72 77 ILE CA C 57.393 0.141 1 344 72 77 ILE CB C 40.998 0.119 1 345 72 77 ILE N N 129.211 0.048 1 346 73 78 ARG H H 8.812 0.004 1 347 73 78 ARG C C 174.918 0.017 1 348 73 78 ARG CA C 54.082 0.129 1 349 73 78 ARG CB C 32.688 0 1 350 73 78 ARG N N 123.754 0.097 1 351 74 79 LEU H H 9.263 0.005 1 352 74 79 LEU C C 174.905 0.028 1 353 74 79 LEU CA C 53.705 0.01 1 354 74 79 LEU CB C 44.38 0 1 355 74 79 LEU N N 133.396 0.051 1 356 75 80 THR H H 8.816 0.004 1 357 75 80 THR C C 173.231 0.093 1 358 75 80 THR CA C 60.091 0.056 1 359 75 80 THR CB C 71.291 0.007 1 360 75 80 THR N N 117.998 0.092 1 361 76 81 ARG H H 8.142 0.003 1 362 76 81 ARG C C 176.617 0.014 1 363 76 81 ARG CA C 57.719 0.05 1 364 76 81 ARG CB C 27.854 0.092 1 365 76 81 ARG N N 116.827 0.1 1 366 77 82 GLY H H 9.263 0.004 1 367 77 82 GLY C C 172.278 0.045 1 368 77 82 GLY CA C 45.116 0.071 1 369 77 82 GLY N N 106.647 0.097 1 370 78 83 TYR H H 8.504 0.002 1 371 78 83 TYR C C 171.778 0.024 1 372 78 83 TYR CA C 56.759 0.069 1 373 78 83 TYR CB C 40.6 0.07 1 374 78 83 TYR N N 114.607 0.066 1 375 79 84 ALA H H 8.245 0.002 1 376 79 84 ALA C C 177.486 0.031 1 377 79 84 ALA CA C 50.112 0.028 1 378 79 84 ALA CB C 23.478 0.019 1 379 79 84 ALA N N 121.16 0.09 1 380 80 85 SER H H 9.207 0.001 1 381 80 85 SER C C 172.51 0.082 1 382 80 85 SER CA C 57.151 0.104 1 383 80 85 SER CB C 66.024 0.069 1 384 80 85 SER N N 116.654 0.055 1 385 81 86 MET H H 8.77 0.003 1 386 81 86 MET C C 176.715 0.013 1 387 81 86 MET CA C 54.034 0.037 1 388 81 86 MET CB C 31.972 0.018 1 389 81 86 MET N N 120.889 0.075 1 390 82 87 TRP H H 8.948 0.005 1 391 82 87 TRP C C 175.531 0.055 1 392 82 87 TRP CA C 56.492 0 1 393 82 87 TRP CB C 31 0.057 1 394 82 87 TRP N N 126.383 0.049 1 395 83 88 LYS H H 9.058 0.004 1 396 83 88 LYS C C 175.808 0.191 1 397 83 88 LYS CA C 56.599 0.19 1 398 83 88 LYS CB C 29.63 0.024 1 399 83 88 LYS N N 128.185 0.064 1 400 84 89 GLY H H 8.408 0.001 1 401 84 89 GLY C C 173.474 0.129 1 402 84 89 GLY CA C 45.26 0.06 1 403 84 89 GLY N N 102.711 0.038 1 404 85 90 CYS H H 7.764 0.002 1 405 85 90 CYS C C 175.846 0 1 406 85 90 CYS CA C 57.11 0.069 1 407 85 90 CYS CB C 30.078 0.056 1 408 85 90 CYS N N 117.434 0.026 1 409 86 91 LEU H H 9.427 0.02 1 410 86 91 LEU C C 174.55 0 1 411 86 91 LEU CA C 57.311 0.048 1 412 86 91 LEU CB C 42.489 0 1 413 86 91 LEU N N 133.415 0.056 1 414 87 92 THR H H 8.916 0.004 1 415 87 92 THR C C 170.813 0.017 1 416 87 92 THR CA C 62.634 0.083 1 417 87 92 THR CB C 72.328 0 1 418 87 92 THR N N 125.496 0.088 1 419 88 93 LEU H H 8.431 0.003 1 420 88 93 LEU C C 173.204 0.042 1 421 88 93 LEU CA C 53.139 0.085 1 422 88 93 LEU CB C 44.607 0.013 1 423 88 93 LEU N N 126.288 0.065 1 424 89 94 TYR H H 8.791 0.005 1 425 89 94 TYR C C 175.813 0.043 1 426 89 94 TYR CA C 57.08 0.055 1 427 89 94 TYR CB C 41.748 0.068 1 428 89 94 TYR N N 120.204 0.145 1 429 90 95 THR H H 8.329 0.003 1 430 90 95 THR C C 176.052 0.051 1 431 90 95 THR CA C 62.892 0.049 1 432 90 95 THR CB C 68.637 0 1 433 90 95 THR N N 109.173 0.105 1 434 91 96 GLY H H 7.935 0.002 1 435 91 96 GLY C C 173.615 0.056 1 436 91 96 GLY CA C 44.931 0.117 1 437 91 96 GLY N N 109.895 0.095 1 438 92 97 ARG H H 8.529 0.005 1 439 92 97 ARG C C 177.842 0.004 1 440 92 97 ARG CA C 57.593 0.085 1 441 92 97 ARG CB C 29.509 0 1 442 92 97 ARG N N 120.547 0.086 1 443 93 98 GLY H H 8.77 0.002 1 444 93 98 GLY C C 174.683 0.073 1 445 93 98 GLY CA C 45.136 0.07 1 446 93 98 GLY N N 110.105 0.034 1 447 94 99 GLY H H 7.691 0.002 1 448 94 99 GLY C C 172.568 0.077 1 449 94 99 GLY CA C 45.356 0.035 1 450 94 99 GLY N N 108.935 0.069 1 451 95 100 GLU H H 8.328 0.003 1 452 95 100 GLU C C 174.079 0.029 1 453 95 100 GLU CA C 55.171 0.066 1 454 95 100 GLU CB C 33.873 0.094 1 455 95 100 GLU N N 118.605 0.045 1 456 96 101 LEU H H 8.388 0.004 1 457 96 101 LEU C C 174.148 0.128 1 458 96 101 LEU CA C 53.882 0.015 1 459 96 101 LEU CB C 43.656 0.111 1 460 96 101 LEU N N 121.809 0.082 1 461 97 102 GLN H H 8.444 0.003 1 462 97 102 GLN C C 174.296 0.079 1 463 97 102 GLN CA C 54.051 0.037 1 464 97 102 GLN CB C 31.884 0.176 1 465 97 102 GLN N N 121.45 0.086 1 466 98 103 LYS H H 9.043 0.003 1 467 98 103 LYS C C 177.136 0.007 1 468 98 103 LYS CA C 57.283 0.075 1 469 98 103 LYS CB C 32.397 0 1 470 98 103 LYS N N 128.148 0.052 1 471 99 104 ILE H H 9.139 0.006 1 472 99 104 ILE C C 175.661 0.002 1 473 99 104 ILE CA C 60.935 0.13 1 474 99 104 ILE CB C 39.265 0.001 1 475 99 104 ILE N N 122.1 0.067 1 476 100 105 GLY H H 7.728 0.003 1 477 100 105 GLY C C 171.159 0.045 1 478 100 105 GLY CA C 45.461 0.022 1 479 100 105 GLY N N 109.904 0.05 1 480 101 106 GLU H H 8.52 0.006 1 481 101 106 GLU C C 176.78 0 1 482 101 106 GLU CA C 55.707 0.093 1 483 101 106 GLU CB C 24.86 0 1 484 101 106 GLU N N 117.601 0.04 1 485 102 107 PHE H H 8.372 0.003 1 486 102 107 PHE C C 176.69 0 1 487 102 107 PHE CA C 53.119 0 1 488 102 107 PHE CB C 39.055 0 1 489 102 107 PHE N N 119.754 0.047 1 490 103 108 CYS H H 8.797 0.002 1 491 103 108 CYS C C 173.249 0.07 1 492 103 108 CYS CA C 57.605 0.009 1 493 103 108 CYS CB C 26.654 0.048 1 494 103 108 CYS N N 121.069 0.145 1 495 104 109 MET H H 7.947 0.002 1 496 104 109 MET C C 174.262 0.072 1 497 104 109 MET CA C 55.581 0.126 1 498 104 109 MET CB C 36.52 0.108 1 499 104 109 MET N N 123.338 0.112 1 500 105 110 VAL H H 8.462 0.016 1 501 105 110 VAL C C 174.678 0.003 1 502 105 110 VAL CA C 63.069 0.065 1 503 105 110 VAL CB C 31.706 0.034 1 504 105 110 VAL N N 126.796 0.182 1 505 106 111 TYR H H 7.908 0.007 1 506 106 111 TYR C C 172.853 0.04 1 507 106 111 TYR CA C 55.239 0.077 1 508 106 111 TYR CB C 40.615 0.047 1 509 106 111 TYR N N 120.48 0.06 1 510 107 112 SER H H 8.431 0.001 1 511 107 112 SER C C 173.471 0.108 1 512 107 112 SER CA C 56.116 0.042 1 513 107 112 SER CB C 65.475 0.069 1 514 107 112 SER N N 115.571 0.107 1 515 108 113 GLU H H 9.145 0.003 1 516 108 113 GLU C C 176.262 0.077 1 517 108 113 GLU CA C 58.258 0.125 1 518 108 113 GLU CB C 30.458 0.054 1 519 108 113 GLU N N 122.324 0.098 1 520 109 114 VAL H H 7.631 0.019 1 521 109 114 VAL C C 173.701 0 1 522 109 114 VAL CA C 57.621 0 1 523 109 114 VAL CB C 33.816 0 1 524 109 114 VAL N N 113.849 0.059 1 525 110 115 PRO C C 173.298 0.005 1 526 110 115 PRO CA C 62.497 0.024 1 527 110 115 PRO CB C 33.921 0.18 1 528 111 116 ASN H H 8.405 0.003 1 529 111 116 ASN C C 177.476 0.006 1 530 111 116 ASN CA C 50.915 0.061 1 531 111 116 ASN CB C 38.053 0.046 1 532 111 116 ASN N N 117.524 0.101 1 533 112 117 PHE H H 9.55 0.016 1 534 112 117 PHE C C 176.827 0.019 1 535 112 117 PHE CA C 61.581 0.115 1 536 112 117 PHE CB C 38.261 0.069 1 537 112 117 PHE N N 125.287 0.053 1 538 113 118 SER H H 8.299 0.005 1 539 113 118 SER C C 173.317 0 1 540 113 118 SER CA C 59.337 0.066 1 541 113 118 SER CB C 63.888 0.079 1 542 113 118 SER N N 115.44 0.087 1 543 114 119 GLU H H 7.146 0.003 1 544 114 119 GLU C C 174.791 0 1 545 114 119 GLU CA C 54.997 0 1 546 114 119 GLU CB C 29.539 0 1 547 114 119 GLU N N 122.416 0.072 1 548 115 120 PRO C C 176.666 0 1 549 115 120 PRO CA C 63.295 0.091 1 550 115 120 PRO CB C 31.797 0.001 1 551 116 121 ASN H H 8.779 0.005 1 552 116 121 ASN C C 174.786 0 1 553 116 121 ASN CA C 51.143 0 1 554 116 121 ASN CB C 39.245 0 1 555 116 121 ASN N N 121.649 0.083 1 556 117 122 PRO C C 176.903 0 1 557 117 122 PRO CA C 64.231 0.104 1 558 117 122 PRO CB C 32.094 0.026 1 559 118 123 ASP H H 8.288 0.004 1 560 118 123 ASP C C 176.308 0.115 1 561 118 123 ASP CA C 54.696 0.124 1 562 118 123 ASP CB C 40.67 0.091 1 563 118 123 ASP N N 118.024 0.095 1 564 119 124 TYR H H 7.876 0.002 1 565 119 124 TYR C C 176.118 0.046 1 566 119 124 TYR CA C 58.765 0.145 1 567 119 124 TYR CB C 38.336 0.012 1 568 119 124 TYR N N 120.744 0.037 1 569 120 125 ARG H H 8.033 0.002 1 570 120 125 ARG C C 176.657 0.048 1 571 120 125 ARG CA C 56.22 0.07 1 572 120 125 ARG CB C 30.619 0.012 1 573 120 125 ARG N N 123.48 0.05 1 574 121 126 GLY H H 7.689 0.001 1 575 121 126 GLY C C 173.873 0.085 1 576 121 126 GLY CA C 45.339 0.024 1 577 121 126 GLY N N 108.352 0.074 1 578 122 127 GLN H H 8.185 0.003 1 579 122 127 GLN C C 175.83 0.125 1 580 122 127 GLN CA C 56.022 0.053 1 581 122 127 GLN CB C 29.471 0.015 1 582 122 127 GLN N N 119.466 0.048 1 583 123 128 GLN H H 8.443 0.006 1 584 123 128 GLN C C 175.582 0.059 1 585 123 128 GLN CA C 55.921 0.13 1 586 123 128 GLN CB C 29.466 0.054 1 587 123 128 GLN N N 121.047 0.048 1 588 124 129 ASN H H 8.445 0.002 1 589 124 129 ASN C C 173.814 0.112 1 590 124 129 ASN CA C 53.448 0.082 1 591 124 129 ASN CB C 38.96 0.021 1 592 124 129 ASN N N 120.128 0.021 1 593 125 130 LYS H H 7.885 0.001 1 594 125 130 LYS C C 181.19 0 1 595 125 130 LYS CA C 57.765 0 1 596 125 130 LYS CB C 33.81 0 1 597 125 130 LYS N N 126.43 0.021 1 stop_ save_