data_50392 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N backbone chemical shift assignments of coronavirus-2 non-structural protein Nsp10 ; _BMRB_accession_number 50392 _BMRB_flat_file_name bmr50392.str _Entry_type original _Submission_date 2020-07-16 _Accession_date 2020-07-16 _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 Kubatova Nina . . 2 Schwalbe Harald . . 3 Richter Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 409 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-23 update BMRB 'update entry citation' 2020-09-09 original author 'original release' stop_ _Original_release_date 2020-07-16 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N backbone chemical shift assignments of coronavirus-2 non-structural protein Nsp10 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33159807 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kubatova N. . . 2 Qureshi N. S. . 3 Altincekic N. . . 4 Abele R. . . 5 Bains J. K. . 6 Ceylan B. . . 7 Ferner J. . . 8 Fuks C. . . 9 Hargittay B. . . 10 Hutchison M. T. . 11 'de Jesus' V. . . 12 Kutz F. . . 13 'Wirtz Martin' M. A. . 14 Meiser N. . . 15 Linhard V. . . 16 Pyper D. J. . 17 Trucks S. . . 18 Furtig B. . . 19 Hengesbach M. . . 20 Lohr F. . . 21 Richter C. . . 22 Saxena K. . . 23 Schlundt A. . . 24 Schwalbe H. . . 25 Sreeramulu S. . . 26 Wacker A. . . 27 Weigand J. E. . 28 Wirmer-Bartoschek J. . . 29 Wohnert J. . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name Nsp10 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nsp10 $entity_1 stop_ _System_molecular_weight 16244.52 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; MGSDKIHHHHHHAGNATEVP ANSTVLSFCAFAVDAAKAYK DYLASGGQPITNCVKMLCTH TGTGQAITVTPEANMDQESF GGASCCLYCRCHIDHPNPKG FCDLKGKYVQIPTTCANDPV GFTLKNTVCTVCGMWKGYGC SCDQLREPMLQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 ASP 5 LYS 6 ILE 7 HIS 8 HIS 9 HIS 10 HIS 11 HIS 12 HIS 13 ALA 14 GLY 15 ASN 16 ALA 17 THR 18 GLU 19 VAL 20 PRO 21 ALA 22 ASN 23 SER 24 THR 25 VAL 26 LEU 27 SER 28 PHE 29 CYS 30 ALA 31 PHE 32 ALA 33 VAL 34 ASP 35 ALA 36 ALA 37 LYS 38 ALA 39 TYR 40 LYS 41 ASP 42 TYR 43 LEU 44 ALA 45 SER 46 GLY 47 GLY 48 GLN 49 PRO 50 ILE 51 THR 52 ASN 53 CYS 54 VAL 55 LYS 56 MET 57 LEU 58 CYS 59 THR 60 HIS 61 THR 62 GLY 63 THR 64 GLY 65 GLN 66 ALA 67 ILE 68 THR 69 VAL 70 THR 71 PRO 72 GLU 73 ALA 74 ASN 75 MET 76 ASP 77 GLN 78 GLU 79 SER 80 PHE 81 GLY 82 GLY 83 ALA 84 SER 85 CYS 86 CYS 87 LEU 88 TYR 89 CYS 90 ARG 91 CYS 92 HIS 93 ILE 94 ASP 95 HIS 96 PRO 97 ASN 98 PRO 99 LYS 100 GLY 101 PHE 102 CYS 103 ASP 104 LEU 105 LYS 106 GLY 107 LYS 108 TYR 109 VAL 110 GLN 111 ILE 112 PRO 113 THR 114 THR 115 CYS 116 ALA 117 ASN 118 ASP 119 PRO 120 VAL 121 GLY 122 PHE 123 THR 124 LEU 125 LYS 126 ASN 127 THR 128 VAL 129 CYS 130 THR 131 VAL 132 CYS 133 GLY 134 MET 135 TRP 136 LYS 137 GLY 138 TYR 139 GLY 140 CYS 141 SER 142 CYS 143 ASP 144 GLN 145 LEU 146 ARG 147 GLU 148 PRO 149 MET 150 LEU 151 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 SARS-CoV-2 2697049 Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET21b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' NaPi 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-13C; U-15N]' 'NaPi (pH 7.5)' 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' TCEP 2 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' 'Tris/Hcl (pH 7.5)' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 570 uM '[U-13C; U-15N]' NaPi 50 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name LOGS _Version 2.2 loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance neo 900 MHz' _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance neo 600 MHz' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_best-TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D best-TROSY' _Sample_label $sample_2 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 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_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_(H)C(CCO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CCO)NH-TOCSY _Sample_label $sample_3 save_ save_2D_best-TROSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D best-TROSY' _Sample_label $sample_4 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' 175 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 177 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 170 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D best-TROSY' '3D HNCO' '3D HN(CA)CO' '3D HN(CO)CACB' '3D HNCACB' (H)C(CCO)NH-TOCSY stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_4 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name Nsp10 _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 3 3 SER C C 174.488 . . 2 3 3 SER CA C 58.667 . . 3 3 3 SER CB C 63.822 . . 4 4 4 ASP H H 8.435 . . 5 4 4 ASP C C 176.180 . . 6 4 4 ASP CA C 54.505 . . 7 4 4 ASP CB C 41.067 . . 8 4 4 ASP N N 122.075 . . 9 5 5 LYS H H 8.228 . . 10 5 5 LYS C C 176.373 . . 11 5 5 LYS CA C 56.353 . . 12 5 5 LYS CB C 32.868 . . 13 5 5 LYS N N 121.094 . . 14 6 6 ILE H H 7.933 . . 15 6 6 ILE C C 175.880 . . 16 6 6 ILE CA C 61.224 . . 17 6 6 ILE CB C 38.625 . . 18 6 6 ILE N N 120.780 . . 19 7 7 HIS H H 8.307 . . 20 7 7 HIS CA C 56.162 . . 21 7 7 HIS CB C 30.603 . . 22 7 7 HIS N N 123.504 . . 23 12 12 HIS C C 175.080 . . 24 12 12 HIS CA C 56.063 . . 25 12 12 HIS CB C 30.824 . . 26 13 13 ALA H H 8.362 . . 27 13 13 ALA C C 178.081 . . 28 13 13 ALA CA C 52.665 . . 29 13 13 ALA CB C 19.324 . . 30 13 13 ALA N N 125.668 . . 31 14 14 GLY H H 8.386 . . 32 14 14 GLY C C 173.952 . . 33 14 14 GLY CA C 45.338 . . 34 14 14 GLY N N 108.198 . . 35 15 15 ASN C C 175.192 . . 36 15 15 ASN CA C 53.185 . . 37 15 15 ASN CB C 39.140 . . 38 16 16 ALA H H 8.361 . . 39 16 16 ALA C C 177.855 . . 40 16 16 ALA CA C 52.936 . . 41 16 16 ALA CB C 19.279 . . 42 16 16 ALA N N 124.383 . . 43 17 17 THR H H 8.104 . . 44 17 17 THR C C 174.480 . . 45 17 17 THR CA C 61.995 . . 46 17 17 THR CB C 69.773 . . 47 17 17 THR N N 112.734 . . 48 18 18 GLU H H 8.268 . . 49 18 18 GLU C C 176.164 . . 50 18 18 GLU CA C 56.201 . . 51 18 18 GLU CB C 30.578 . . 52 18 18 GLU N N 123.448 . . 53 19 19 VAL H H 8.338 . . 54 19 19 VAL C C 174.842 . . 55 19 19 VAL CA C 59.955 . . 56 19 19 VAL CB C 32.256 . . 57 19 19 VAL N N 122.513 . . 58 20 20 PRO C C 177.289 . . 59 20 20 PRO CA C 63.696 . . 60 20 20 PRO CB C 32.144 . . 61 21 21 ALA H H 8.449 . . 62 21 21 ALA C C 178.315 . . 63 21 21 ALA CA C 53.372 . . 64 21 21 ALA CB C 19.140 . . 65 21 21 ALA N N 123.419 . . 66 22 22 ASN C C 175.619 . . 67 22 22 ASN CA C 54.040 . . 68 22 22 ASN CB C 38.779 . . 69 23 23 SER H H 8.207 . . 70 23 23 SER CA C 60.197 . . 71 23 23 SER CB C 63.392 . . 72 23 23 SER N N 115.279 . . 73 24 24 THR C C 175.954 . . 74 24 24 THR CA C 64.102 . . 75 24 24 THR CB C 69.372 . . 76 25 25 VAL H H 8.011 . . 77 25 25 VAL C C 176.524 . . 78 25 25 VAL CA C 64.563 . . 79 25 25 VAL CB C 31.486 . . 80 25 25 VAL N N 122.015 . . 81 26 26 LEU H H 7.863 . . 82 26 26 LEU C C 179.046 . . 83 26 26 LEU CA C 57.656 . . 84 26 26 LEU CB C 40.684 . . 85 26 26 LEU N N 121.159 . . 86 27 27 SER H H 7.817 . . 87 27 27 SER CA C 61.372 . . 88 27 27 SER CB C 62.900 . . 89 27 27 SER N N 114.295 . . 90 30 30 ALA C C 178.051 . . 91 30 30 ALA CA C 54.517 . . 92 30 30 ALA CB C 18.713 . . 93 31 31 PHE H H 7.417 . . 94 31 31 PHE C C 175.503 . . 95 31 31 PHE CA C 57.105 . . 96 31 31 PHE CB C 39.195 . . 97 31 31 PHE N N 114.025 . . 98 32 32 ALA H H 7.085 . . 99 32 32 ALA C C 177.645 . . 100 32 32 ALA CA C 51.746 . . 101 32 32 ALA CB C 20.344 . . 102 32 32 ALA N N 122.838 . . 103 33 33 VAL H H 8.430 . . 104 33 33 VAL C C 176.474 . . 105 33 33 VAL CA C 65.285 . . 106 33 33 VAL CB C 31.811 . . 107 33 33 VAL N N 120.096 . . 108 34 34 ASP H H 7.607 . . 109 34 34 ASP C C 176.160 . . 110 34 34 ASP CA C 52.648 . . 111 34 34 ASP CB C 42.155 . . 112 34 34 ASP N N 117.969 . . 113 35 35 ALA H H 8.839 . . 114 35 35 ALA C C 178.119 . . 115 35 35 ALA CA C 55.677 . . 116 35 35 ALA CB C 19.619 . . 117 35 35 ALA N N 129.271 . . 118 36 36 ALA H H 8.040 . . 119 36 36 ALA C C 179.849 . . 120 36 36 ALA CA C 55.106 . . 121 36 36 ALA CB C 18.706 . . 122 36 36 ALA N N 118.780 . . 123 37 37 LYS H H 7.734 . . 124 37 37 LYS C C 178.135 . . 125 37 37 LYS CA C 59.051 . . 126 37 37 LYS CB C 32.639 . . 127 37 37 LYS N N 119.810 . . 128 38 38 ALA H H 8.039 . . 129 38 38 ALA C C 180.208 . . 130 38 38 ALA CA C 55.082 . . 131 38 38 ALA CB C 18.547 . . 132 38 38 ALA N N 120.011 . . 133 39 39 TYR H H 8.398 . . 134 39 39 TYR C C 177.250 . . 135 39 39 TYR CA C 61.374 . . 136 39 39 TYR CB C 38.212 . . 137 39 39 TYR N N 119.511 . . 138 40 40 LYS H H 8.103 . . 139 40 40 LYS C C 180.169 . . 140 40 40 LYS CA C 60.730 . . 141 40 40 LYS CB C 32.053 . . 142 40 40 LYS N N 118.372 . . 143 41 41 ASP H H 8.943 . . 144 41 41 ASP C C 178.820 . . 145 41 41 ASP CA C 57.357 . . 146 41 41 ASP CB C 39.858 . . 147 41 41 ASP N N 122.248 . . 148 42 42 TYR H H 8.390 . . 149 42 42 TYR C C 179.401 . . 150 42 42 TYR CA C 60.798 . . 151 42 42 TYR CB C 37.604 . . 152 42 42 TYR N N 125.005 . . 153 43 43 LEU H H 8.458 . . 154 43 43 LEU C C 181.629 . . 155 43 43 LEU CA C 57.301 . . 156 43 43 LEU CB C 42.188 . . 157 43 43 LEU N N 122.802 . . 158 44 44 ALA H H 8.148 . . 159 44 44 ALA C C 178.968 . . 160 44 44 ALA CA C 54.647 . . 161 44 44 ALA CB C 17.990 . . 162 44 44 ALA N N 123.123 . . 163 45 45 SER H H 7.478 . . 164 45 45 SER C C 173.841 . . 165 45 45 SER CA C 58.431 . . 166 45 45 SER CB C 63.787 . . 167 45 45 SER N N 111.950 . . 168 46 46 GLY H H 7.661 . . 169 46 46 GLY C C 174.808 . . 170 46 46 GLY CA C 44.665 . . 171 46 46 GLY N N 108.253 . . 172 47 47 GLY H H 7.551 . . 173 47 47 GLY C C 172.397 . . 174 47 47 GLY CA C 44.282 . . 175 47 47 GLY N N 108.832 . . 176 48 48 GLN H H 8.024 . . 177 48 48 GLN C C 174.487 . . 178 48 48 GLN CA C 53.448 . . 179 48 48 GLN CB C 28.938 . . 180 48 48 GLN N N 121.661 . . 181 49 49 PRO C C 176.525 . . 182 49 49 PRO CA C 62.844 . . 183 49 49 PRO CB C 33.009 . . 184 50 50 ILE H H 7.761 . . 185 50 50 ILE C C 176.954 . . 186 50 50 ILE CA C 63.450 . . 187 50 50 ILE CB C 38.416 . . 188 50 50 ILE N N 121.285 . . 189 51 51 THR H H 8.505 . . 190 51 51 THR C C 174.755 . . 191 51 51 THR CA C 60.423 . . 192 51 51 THR CB C 70.914 . . 193 51 51 THR N N 120.233 . . 194 52 52 ASN H H 9.085 . . 195 52 52 ASN C C 175.582 . . 196 52 52 ASN CA C 54.723 . . 197 52 52 ASN CB C 36.906 . . 198 52 52 ASN N N 115.202 . . 199 53 53 CYS H H 8.381 . . 200 53 53 CYS C C 175.081 . . 201 53 53 CYS CA C 60.816 . . 202 53 53 CYS CB C 27.898 . . 203 53 53 CYS N N 118.882 . . 204 54 54 VAL H H 8.829 . . 205 54 54 VAL C C 173.809 . . 206 54 54 VAL CA C 63.599 . . 207 54 54 VAL CB C 32.135 . . 208 54 54 VAL N N 124.822 . . 209 55 55 LYS H H 8.447 . . 210 55 55 LYS C C 176.517 . . 211 55 55 LYS CA C 56.239 . . 212 55 55 LYS CB C 33.210 . . 213 55 55 LYS N N 131.621 . . 214 56 56 MET H H 8.729 . . 215 56 56 MET C C 176.409 . . 216 56 56 MET CA C 52.520 . . 217 56 56 MET CB C 31.260 . . 218 56 56 MET N N 124.708 . . 219 57 57 LEU H H 8.506 . . 220 57 57 LEU C C 176.102 . . 221 57 57 LEU CA C 55.201 . . 222 57 57 LEU CB C 41.177 . . 223 57 57 LEU N N 125.223 . . 224 58 58 CYS H H 8.224 . . 225 58 58 CYS C C 173.952 . . 226 58 58 CYS CA C 56.137 . . 227 58 58 CYS CB C 29.325 . . 228 58 58 CYS N N 119.436 . . 229 60 60 HIS C C 174.383 . . 230 61 61 THR H H 7.455 . . 231 61 61 THR C C 175.150 . . 232 61 61 THR CA C 60.022 . . 233 61 61 THR CB C 68.551 . . 234 61 61 THR N N 106.849 . . 235 62 62 GLY H H 7.884 . . 236 62 62 GLY C C 174.411 . . 237 62 62 GLY CA C 44.785 . . 238 62 62 GLY N N 109.498 . . 239 63 63 THR H H 8.931 . . 240 63 63 THR C C 178.289 . . 241 63 63 THR CA C 63.666 . . 242 63 63 THR CB C 70.198 . . 243 63 63 THR N N 108.442 . . 244 64 64 GLY H H 9.245 . . 245 64 64 GLY C C 174.829 . . 246 64 64 GLY CA C 45.401 . . 247 64 64 GLY N N 109.725 . . 248 65 65 GLN H H 7.299 . . 249 65 65 GLN C C 174.163 . . 250 65 65 GLN CA C 56.726 . . 251 65 65 GLN CB C 30.069 . . 252 65 65 GLN N N 117.239 . . 253 66 66 ALA H H 8.031 . . 254 66 66 ALA C C 176.520 . . 255 66 66 ALA CA C 57.460 . . 256 66 66 ALA CB C 19.667 . . 257 66 66 ALA N N 121.450 . . 258 67 67 ILE H H 8.213 . . 259 67 67 ILE C C 177.270 . . 260 67 67 ILE CA C 60.878 . . 261 67 67 ILE CB C 40.590 . . 262 67 67 ILE N N 115.013 . . 263 68 68 THR H H 9.459 . . 264 68 68 THR C C 175.212 . . 265 68 68 THR CA C 60.029 . . 266 68 68 THR CB C 73.294 . . 267 68 68 THR N N 117.521 . . 268 69 69 VAL H H 8.744 . . 269 69 69 VAL C C 175.901 . . 270 69 69 VAL CA C 64.251 . . 271 69 69 VAL CB C 32.201 . . 272 69 69 VAL N N 115.113 . . 273 70 70 THR H H 7.573 . . 274 70 70 THR C C 171.637 . . 275 70 70 THR CA C 58.828 . . 276 70 70 THR CB C 69.455 . . 277 70 70 THR N N 110.701 . . 278 71 71 PRO C C 177.411 . . 279 71 71 PRO CA C 65.060 . . 280 71 71 PRO CB C 30.763 . . 281 72 72 GLU H H 7.239 . . 282 72 72 GLU C C 174.738 . . 283 72 72 GLU CA C 54.763 . . 284 72 72 GLU CB C 29.980 . . 285 72 72 GLU N N 125.800 . . 286 73 73 ALA H H 6.678 . . 287 73 73 ALA C C 179.478 . . 288 73 73 ALA CA C 53.566 . . 289 73 73 ALA CB C 18.633 . . 290 73 73 ALA N N 121.256 . . 291 74 74 ASN H H 8.340 . . 292 74 74 ASN C C 177.259 . . 293 74 74 ASN CA C 50.849 . . 294 74 74 ASN CB C 37.993 . . 295 74 74 ASN N N 121.591 . . 296 75 75 MET H H 8.243 . . 297 75 75 MET C C 176.726 . . 298 75 75 MET CA C 58.264 . . 299 75 75 MET CB C 32.076 . . 300 75 75 MET N N 115.784 . . 301 76 76 ASP H H 8.320 . . 302 76 76 ASP C C 176.069 . . 303 76 76 ASP CA C 53.977 . . 304 76 76 ASP CB C 42.586 . . 305 76 76 ASP N N 118.659 . . 306 77 77 GLN H H 7.473 . . 307 77 77 GLN C C 175.214 . . 308 77 77 GLN CA C 54.387 . . 309 77 77 GLN CB C 35.122 . . 310 77 77 GLN N N 119.711 . . 311 78 78 GLU H H 8.570 . . 312 78 78 GLU C C 175.405 . . 313 78 78 GLU CA C 54.093 . . 314 78 78 GLU CB C 33.453 . . 315 78 78 GLU N N 115.641 . . 316 79 79 SER H H 9.341 . . 317 79 79 SER C C 173.135 . . 318 79 79 SER CA C 59.506 . . 319 79 79 SER CB C 66.353 . . 320 79 79 SER N N 119.096 . . 321 80 80 PHE H H 9.539 . . 322 80 80 PHE C C 177.646 . . 323 80 80 PHE CA C 55.311 . . 324 80 80 PHE CB C 45.066 . . 325 80 80 PHE N N 121.148 . . 326 81 81 GLY H H 9.393 . . 327 81 81 GLY C C 177.557 . . 328 81 81 GLY CA C 47.102 . . 329 81 81 GLY N N 107.075 . . 330 82 82 GLY H H 8.868 . . 331 82 82 GLY C C 175.369 . . 332 82 82 GLY CA C 48.956 . . 333 82 82 GLY N N 118.490 . . 334 83 83 ALA H H 8.752 . . 335 83 83 ALA C C 180.399 . . 336 83 83 ALA CA C 55.172 . . 337 83 83 ALA CB C 18.557 . . 338 83 83 ALA N N 121.854 . . 339 84 84 SER H H 8.007 . . 340 84 84 SER C C 174.197 . . 341 84 84 SER CA C 60.123 . . 342 84 84 SER CB C 63.835 . . 343 84 84 SER N N 111.057 . . 344 85 85 CYS H H 7.487 . . 345 85 85 CYS C C 170.633 . . 346 85 85 CYS CA C 58.788 . . 347 85 85 CYS CB C 27.965 . . 348 85 85 CYS N N 117.539 . . 349 86 86 CYS H H 7.156 . . 350 86 86 CYS C C 175.883 . . 351 86 86 CYS CA C 56.636 . . 352 86 86 CYS CB C 29.520 . . 353 86 86 CYS N N 122.125 . . 354 87 87 LEU H H 9.230 . . 355 87 87 LEU C C 176.432 . . 356 87 87 LEU CA C 58.364 . . 357 87 87 LEU CB C 42.592 . . 358 87 87 LEU N N 130.139 . . 359 88 88 TYR H H 7.234 . . 360 88 88 TYR C C 178.810 . . 361 88 88 TYR CA C 60.830 . . 362 88 88 TYR CB C 34.744 . . 363 88 88 TYR N N 118.274 . . 364 89 89 CYS H H 8.913 . . 365 89 89 CYS C C 180.409 . . 366 89 89 CYS CA C 65.919 . . 367 89 89 CYS CB C 30.354 . . 368 89 89 CYS N N 123.530 . . 369 90 90 ARG H H 8.615 . . 370 90 90 ARG C C 178.920 . . 371 90 90 ARG CA C 56.306 . . 372 90 90 ARG CB C 28.201 . . 373 90 90 ARG N N 117.411 . . 374 91 91 CYS H H 7.939 . . 375 91 91 CYS C C 173.067 . . 376 91 91 CYS CA C 60.776 . . 377 91 91 CYS CB C 28.808 . . 378 91 91 CYS N N 113.308 . . 379 92 92 HIS H H 7.617 . . 380 92 92 HIS C C 174.144 . . 381 92 92 HIS CA C 56.437 . . 382 92 92 HIS CB C 26.160 . . 383 92 92 HIS N N 116.751 . . 384 93 93 ILE H H 7.856 . . 385 93 93 ILE C C 175.285 . . 386 93 93 ILE CA C 59.421 . . 387 93 93 ILE CB C 41.659 . . 388 93 93 ILE N N 111.736 . . 389 94 94 ASP H H 8.171 . . 390 94 94 ASP C C 176.166 . . 391 94 94 ASP CA C 54.981 . . 392 94 94 ASP CB C 40.769 . . 393 94 94 ASP N N 118.958 . . 394 95 95 HIS H H 8.574 . . 395 95 95 HIS C C 174.901 . . 396 95 95 HIS CA C 54.914 . . 397 95 95 HIS CB C 27.910 . . 398 95 95 HIS N N 119.326 . . 399 96 96 PRO C C 175.386 . . 400 96 96 PRO CA C 63.353 . . 401 96 96 PRO CB C 29.696 . . 402 97 97 ASN H H 8.053 . . 403 97 97 ASN C C 174.340 . . 404 97 97 ASN CA C 51.841 . . 405 97 97 ASN CB C 39.423 . . 406 97 97 ASN N N 118.472 . . 407 98 98 PRO C C 177.771 . . 408 98 98 PRO CA C 65.253 . . 409 98 98 PRO CB C 32.110 . . 410 99 99 LYS H H 8.197 . . 411 99 99 LYS C C 176.955 . . 412 99 99 LYS CA C 56.383 . . 413 99 99 LYS CB C 31.898 . . 414 99 99 LYS N N 115.739 . . 415 100 100 GLY H H 8.189 . . 416 100 100 GLY C C 174.216 . . 417 100 100 GLY CA C 46.157 . . 418 100 100 GLY N N 109.268 . . 419 101 101 PHE H H 7.555 . . 420 101 101 PHE C C 173.288 . . 421 101 101 PHE CA C 57.130 . . 422 101 101 PHE CB C 40.251 . . 423 101 101 PHE N N 119.931 . . 424 102 102 CYS H H 7.723 . . 425 102 102 CYS C C 175.250 . . 426 102 102 CYS CA C 59.223 . . 427 102 102 CYS CB C 30.540 . . 428 102 102 CYS N N 125.926 . . 429 103 103 ASP H H 8.771 . . 430 103 103 ASP C C 174.995 . . 431 103 103 ASP CA C 55.807 . . 432 103 103 ASP CB C 41.364 . . 433 103 103 ASP N N 128.068 . . 434 104 104 LEU H H 8.549 . . 435 104 104 LEU C C 176.102 . . 436 104 104 LEU CA C 54.147 . . 437 104 104 LEU CB C 33.588 . . 438 104 104 LEU N N 120.503 . . 439 105 105 LYS H H 8.684 . . 440 105 105 LYS C C 179.152 . . 441 105 105 LYS CA C 58.105 . . 442 105 105 LYS CB C 31.508 . . 443 105 105 LYS N N 120.455 . . 444 106 106 GLY C C 173.229 . . 445 106 106 GLY CA C 45.260 . . 446 107 107 LYS H H 7.790 . . 447 107 107 LYS C C 175.053 . . 448 107 107 LYS CA C 53.701 . . 449 107 107 LYS CB C 35.195 . . 450 107 107 LYS N N 120.033 . . 451 108 108 TYR H H 9.318 . . 452 108 108 TYR C C 173.062 . . 453 108 108 TYR CA C 58.257 . . 454 108 108 TYR CB C 40.201 . . 455 108 108 TYR N N 120.421 . . 456 109 109 VAL H H 9.301 . . 457 109 109 VAL C C 174.366 . . 458 109 109 VAL CA C 58.252 . . 459 109 109 VAL CB C 35.377 . . 460 109 109 VAL N N 120.368 . . 461 110 110 GLN H H 9.259 . . 462 110 110 GLN C C 174.786 . . 463 110 110 GLN CA C 55.836 . . 464 110 110 GLN CB C 30.845 . . 465 110 110 GLN N N 130.369 . . 466 111 111 ILE H H 9.031 . . 467 111 111 ILE C C 173.807 . . 468 111 111 ILE CA C 54.160 . . 469 111 111 ILE CB C 40.516 . . 470 111 111 ILE N N 123.246 . . 471 112 112 PRO C C 178.426 . . 472 112 112 PRO CA C 62.915 . . 473 112 112 PRO CB C 31.912 . . 474 113 113 THR H H 9.092 . . 475 113 113 THR C C 177.152 . . 476 113 113 THR CA C 67.096 . . 477 113 113 THR CB C 68.112 . . 478 113 113 THR N N 122.835 . . 479 114 114 THR H H 7.857 . . 480 114 114 THR C C 175.944 . . 481 114 114 THR CA C 64.016 . . 482 114 114 THR CB C 68.998 . . 483 114 114 THR N N 110.128 . . 484 115 115 CYS H H 7.892 . . 485 115 115 CYS C C 174.774 . . 486 115 115 CYS CA C 58.429 . . 487 115 115 CYS CB C 30.073 . . 488 115 115 CYS N N 117.937 . . 489 116 116 ALA H H 7.359 . . 490 116 116 ALA C C 175.122 . . 491 116 116 ALA CA C 54.118 . . 492 116 116 ALA CB C 17.572 . . 493 116 116 ALA N N 121.420 . . 494 117 117 ASN H H 8.323 . . 495 117 117 ASN C C 175.543 . . 496 117 117 ASN CA C 54.578 . . 497 117 117 ASN CB C 37.288 . . 498 117 117 ASN N N 114.261 . . 499 118 118 ASP H H 7.410 . . 500 118 118 ASP C C 172.213 . . 501 118 118 ASP CA C 51.750 . . 502 118 118 ASP CB C 41.454 . . 503 118 118 ASP N N 116.110 . . 504 119 119 PRO C C 178.467 . . 505 119 119 PRO CA C 65.515 . . 506 119 119 PRO CB C 33.436 . . 507 120 120 VAL H H 8.270 . . 508 120 120 VAL C C 178.730 . . 509 120 120 VAL CA C 65.175 . . 510 120 120 VAL CB C 30.798 . . 511 120 120 VAL N N 115.017 . . 512 121 121 GLY H H 8.129 . . 513 121 121 GLY C C 175.951 . . 514 121 121 GLY CA C 48.022 . . 515 121 121 GLY N N 107.027 . . 516 122 122 PHE H H 8.280 . . 517 122 122 PHE C C 179.111 . . 518 122 122 PHE CA C 63.051 . . 519 122 122 PHE CB C 39.062 . . 520 122 122 PHE N N 120.299 . . 521 123 123 THR H H 8.215 . . 522 123 123 THR C C 176.634 . . 523 123 123 THR CA C 65.371 . . 524 123 123 THR CB C 68.848 . . 525 123 123 THR N N 111.034 . . 526 124 124 LEU H H 7.635 . . 527 124 124 LEU C C 179.542 . . 528 124 124 LEU CA C 56.625 . . 529 124 124 LEU CB C 43.787 . . 530 124 124 LEU N N 119.599 . . 531 125 125 LYS H H 7.424 . . 532 125 125 LYS C C 176.060 . . 533 125 125 LYS CA C 57.165 . . 534 125 125 LYS CB C 34.921 . . 535 125 125 LYS N N 115.719 . . 536 126 126 ASN H H 6.984 . . 537 126 126 ASN C C 173.335 . . 538 126 126 ASN CA C 53.978 . . 539 126 126 ASN CB C 42.551 . . 540 126 126 ASN N N 117.370 . . 541 127 127 THR H H 9.035 . . 542 127 127 THR C C 172.685 . . 543 127 127 THR CA C 61.393 . . 544 127 127 THR CB C 72.607 . . 545 127 127 THR N N 112.894 . . 546 128 128 VAL H H 8.863 . . 547 128 128 VAL C C 175.988 . . 548 128 128 VAL CA C 62.612 . . 549 128 128 VAL CB C 32.920 . . 550 128 128 VAL N N 126.773 . . 551 129 129 CYS H H 8.907 . . 552 129 129 CYS C C 177.811 . . 553 129 129 CYS CA C 60.148 . . 554 129 129 CYS CB C 31.572 . . 555 129 129 CYS N N 130.293 . . 556 130 130 THR H H 8.684 . . 557 130 130 THR C C 174.686 . . 558 130 130 THR CA C 64.032 . . 559 130 130 THR CB C 68.834 . . 560 130 130 THR N N 122.560 . . 561 131 131 VAL H H 9.351 . . 562 131 131 VAL C C 177.700 . . 563 131 131 VAL CA C 65.671 . . 564 131 131 VAL CB C 32.459 . . 565 131 131 VAL N N 126.213 . . 566 132 132 CYS H H 8.668 . . 567 132 132 CYS C C 177.404 . . 568 132 132 CYS CA C 58.617 . . 569 132 132 CYS CB C 32.454 . . 570 132 132 CYS N N 118.697 . . 571 133 133 GLY H H 7.720 . . 572 133 133 GLY C C 173.772 . . 573 133 133 GLY CA C 46.555 . . 574 133 133 GLY N N 111.553 . . 575 134 134 MET H H 8.548 . . 576 134 134 MET C C 177.411 . . 577 134 134 MET CA C 56.161 . . 578 134 134 MET CB C 30.507 . . 579 134 134 MET N N 120.495 . . 580 135 135 TRP H H 8.322 . . 581 135 135 TRP C C 177.220 . . 582 135 135 TRP CA C 59.113 . . 583 135 135 TRP CB C 31.885 . . 584 135 135 TRP N N 122.781 . . 585 136 136 LYS H H 9.503 . . 586 136 136 LYS C C 178.546 . . 587 136 136 LYS CA C 58.435 . . 588 136 136 LYS CB C 31.117 . . 589 136 136 LYS N N 126.364 . . 590 137 137 GLY H H 9.288 . . 591 137 137 GLY C C 173.694 . . 592 137 137 GLY CA C 45.516 . . 593 137 137 GLY N N 114.225 . . 594 138 138 TYR H H 7.713 . . 595 138 138 TYR C C 175.830 . . 596 138 138 TYR CA C 56.925 . . 597 138 138 TYR CB C 39.243 . . 598 138 138 TYR N N 118.652 . . 599 139 139 GLY H H 8.744 . . 600 139 139 GLY C C 173.947 . . 601 139 139 GLY CA C 45.949 . . 602 139 139 GLY N N 110.195 . . 603 140 140 CYS H H 7.497 . . 604 140 140 CYS C C 177.250 . . 605 140 140 CYS CA C 60.824 . . 606 140 140 CYS CB C 29.604 . . 607 140 140 CYS N N 122.406 . . 608 141 141 SER H H 9.399 . . 609 141 141 SER C C 175.288 . . 610 141 141 SER CA C 57.459 . . 611 141 141 SER CB C 63.827 . . 612 141 141 SER N N 128.561 . . 613 142 142 CYS H H 9.452 . . 614 142 142 CYS C C 176.763 . . 615 142 142 CYS CA C 63.767 . . 616 142 142 CYS CB C 29.627 . . 617 142 142 CYS N N 127.237 . . 618 143 143 ASP H H 8.562 . . 619 143 143 ASP C C 176.458 . . 620 143 143 ASP CA C 54.779 . . 621 143 143 ASP CB C 40.737 . . 622 143 143 ASP N N 118.473 . . 623 144 144 GLN H H 8.011 . . 624 144 144 GLN C C 176.121 . . 625 144 144 GLN CA C 56.148 . . 626 144 144 GLN CB C 29.326 . . 627 144 144 GLN N N 119.845 . . 628 145 145 LEU H H 8.156 . . 629 145 145 LEU C C 177.245 . . 630 145 145 LEU CA C 55.359 . . 631 145 145 LEU CB C 42.141 . . 632 145 145 LEU N N 122.410 . . 633 146 146 ARG H H 8.179 . . 634 146 146 ARG C C 175.977 . . 635 146 146 ARG CA C 55.800 . . 636 146 146 ARG CB C 31.075 . . 637 146 146 ARG CD C 43.375 . . 638 146 146 ARG N N 121.816 . . 639 147 147 GLU H H 8.346 . . 640 147 147 GLU C C 174.497 . . 641 147 147 GLU CA C 54.557 . . 642 147 147 GLU CB C 29.699 . . 643 147 147 GLU N N 123.195 . . 644 148 148 PRO C C 176.815 . . 645 148 148 PRO CA C 63.325 . . 646 148 148 PRO CB C 32.167 . . 647 149 149 MET H H 8.450 . . 648 149 149 MET C C 176.072 . . 649 149 149 MET CA C 55.502 . . 650 149 149 MET CB C 33.005 . . 651 149 149 MET N N 120.415 . . 652 150 150 LEU H H 8.278 . . 653 150 150 LEU C C 176.345 . . 654 150 150 LEU CA C 55.270 . . 655 150 150 LEU CB C 42.305 . . 656 150 150 LEU N N 124.400 . . 657 151 151 GLN H H 7.900 . . 658 151 151 GLN C C 180.456 . . 659 151 151 GLN CA C 57.331 . . 660 151 151 GLN CB C 30.637 . . 661 151 151 GLN N N 126.015 . . stop_ save_