data_50334 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N backbone chemical shift assignments of the nucleic acid-binding domain of coronavirus-2 non-structural protein 3e ; _BMRB_accession_number 50334 _BMRB_flat_file_name bmr50334.str _Entry_type original _Submission_date 2020-06-21 _Accession_date 2020-06-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'SARS-CoV-2 Nsp3e NAB (1088-1203)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Korn Sophie M. . 2 Dhamotharan Karthikeyan . . 3 Furtig Boris . . 4 Hengesbach Martin . . 5 Lohr Frank . . 6 Qureshi Nusrat S. . 7 Richter Christian . . 8 Saxena Krishna . . 9 Schwalbe Harald . . 10 Tants Jan-Niklas . . 11 Weigand Julia E. . 12 Wohnert Jens . . 13 Schlundt Andreas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 122 "13C chemical shifts" 350 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-01 update BMRB 'update entry citation' 2020-06-27 original author 'original release' stop_ _Original_release_date 2020-06-22 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 the nucleic acid-binding domain of SARS-CoV-2 non-structural protein 3e ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32770392 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Korn Sophie M. . 2 Dhamotharan Karthikeyan . . 3 Furtig Boris . . 4 Hengesbach Martin . . 5 Lohr Frank . . 6 Qureshi Nusrat S. . 7 Richter Christian . . 8 Saxena Krishna . . 9 Schwalbe Harald . . 10 Tants Jan-Niklas . . 11 Weigand Julia E. . 12 Wohnert Jens . . 13 Schlundt Andreas . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 14 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 329 _Page_last 333 _Year 2020 _Details . loop_ _Keyword SARS-CoV-2 covid19-nmr 'non-structural protein' 'nucleic acid-binding domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Nsp3e monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nsp3e $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Subunit in betacoronavirus replication/transcription complexes. RNA-binding, DNA-binding.' stop_ _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 13745 _Mol_thiol_state 'all free' loop_ _Biological_function DNA-binding RNA-binding stop_ _Details 'The molecule represents the NAB of Nsp3e, i.e. without the intrinsically disordered C-terminal extension.' ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GAMGYFTEQPIDLVPNQPYP NASFDNFKFVCDNIKFADDL NQLTGYKKPASRELKVTFFP DLNGDVVAIDYKHYTPSFKK GAKLLHKPIVWHVNNATNKA TYKPNTWCIRCLWSTKPVET ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 -1 MET 4 0 GLY 5 1 TYR 6 2 PHE 7 3 THR 8 4 GLU 9 5 GLN 10 6 PRO 11 7 ILE 12 8 ASP 13 9 LEU 14 10 VAL 15 11 PRO 16 12 ASN 17 13 GLN 18 14 PRO 19 15 TYR 20 16 PRO 21 17 ASN 22 18 ALA 23 19 SER 24 20 PHE 25 21 ASP 26 22 ASN 27 23 PHE 28 24 LYS 29 25 PHE 30 26 VAL 31 27 CYS 32 28 ASP 33 29 ASN 34 30 ILE 35 31 LYS 36 32 PHE 37 33 ALA 38 34 ASP 39 35 ASP 40 36 LEU 41 37 ASN 42 38 GLN 43 39 LEU 44 40 THR 45 41 GLY 46 42 TYR 47 43 LYS 48 44 LYS 49 45 PRO 50 46 ALA 51 47 SER 52 48 ARG 53 49 GLU 54 50 LEU 55 51 LYS 56 52 VAL 57 53 THR 58 54 PHE 59 55 PHE 60 56 PRO 61 57 ASP 62 58 LEU 63 59 ASN 64 60 GLY 65 61 ASP 66 62 VAL 67 63 VAL 68 64 ALA 69 65 ILE 70 66 ASP 71 67 TYR 72 68 LYS 73 69 HIS 74 70 TYR 75 71 THR 76 72 PRO 77 73 SER 78 74 PHE 79 75 LYS 80 76 LYS 81 77 GLY 82 78 ALA 83 79 LYS 84 80 LEU 85 81 LEU 86 82 HIS 87 83 LYS 88 84 PRO 89 85 ILE 90 86 VAL 91 87 TRP 92 88 HIS 93 89 VAL 94 90 ASN 95 91 ASN 96 92 ALA 97 93 THR 98 94 ASN 99 95 LYS 100 96 ALA 101 97 THR 102 98 TYR 103 99 LYS 104 100 PRO 105 101 ASN 106 102 THR 107 103 TRP 108 104 CYS 109 105 ILE 110 106 ARG 111 107 CYS 112 108 LEU 113 109 TRP 114 110 SER 115 111 THR 116 112 LYS 117 113 PRO 118 114 VAL 119 115 GLU 120 116 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI YP_009725299.1 'Nsp3e NAB' . . . . . stop_ 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 _Variant _Gene_mnemonic _Details $entity_1 SARS-CoV-2 2697049 Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 'Isolate Wuhan-Hu-1' nsp3 'Region 1088-1203' 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 _Details $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pKM263 'His6-GST-TEV fusion protein' 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 1120 uM '[U-100% 15N]' D2O 10 % '[U-100% 2H]' DSS 300 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate, pH 7.0' 25 mM 'natural abundance' TCEP 2 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_1 577 uM '[U-100% 13C; U-100% 15N]' D2O 10 % 'natural abundance' DSS 300 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate, pH 7.0' 25 mM 'natural abundance' TCEP 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version '3.2 - 4.0' loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 950 _Details 'with 5 mm TCI cryo 1H,15N,13C Z-GRD' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 600 _Details 'with 5 mm TCI cryo 1H,15N,13C Z-GRD' save_ ############################# # NMR applied experiments # ############################# save_1H-15N_heteronoe_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N heteronoe' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_BEST-TROSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D BEST-TROSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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' 150 . mM pH 7 . 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 internal indirect . . . . DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . . 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_1 $software_2 stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '2D 1H-15N HSQC' '3D HNCACB' '3D HN(COCA)CB' '3D HNCACO' '3D HNCO' '2D BEST-TROSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name Nsp3e _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 2 ALA C C 175.074 0.000 1 2 -2 2 ALA CA C 52.699 0.000 1 3 -2 2 ALA CB C 19.324 0.000 1 4 -1 3 MET H H 8.500 0.004 1 5 -1 3 MET C C 173.856 0.001 1 6 -1 3 MET CA C 55.541 0.021 1 7 -1 3 MET CB C 32.814 0.032 1 8 -1 3 MET N N 119.641 0.033 1 9 0 4 GLY H H 8.291 0.002 1 10 0 4 GLY C C 170.716 0.005 1 11 0 4 GLY CA C 45.172 0.003 1 12 0 4 GLY N N 109.866 0.020 1 13 1 5 TYR H H 7.963 0.001 1 14 1 5 TYR C C 172.707 0.012 1 15 1 5 TYR CA C 57.771 0.028 1 16 1 5 TYR CB C 38.932 0.065 1 17 1 5 TYR N N 120.005 0.029 1 18 2 6 PHE H H 8.178 0.002 1 19 2 6 PHE C C 172.778 0.001 1 20 2 6 PHE CA C 57.611 0.027 1 21 2 6 PHE CB C 39.744 0.007 1 22 2 6 PHE N N 121.952 0.023 1 23 3 7 THR H H 8.000 0.003 1 24 3 7 THR C C 171.375 0.005 1 25 3 7 THR CA C 61.800 0.006 1 26 3 7 THR CB C 69.808 0.007 1 27 3 7 THR N N 115.705 0.056 1 28 4 8 GLU H H 8.372 0.001 1 29 4 8 GLU C C 173.205 0.004 1 30 4 8 GLU CA C 56.606 0.005 1 31 4 8 GLU CB C 30.370 0.005 1 32 4 8 GLU N N 123.053 0.021 1 33 5 9 GLN H H 8.355 0.000 1 34 5 9 GLN HE21 H 7.601 0.002 1 35 5 9 GLN HE22 H 6.900 0.002 1 36 5 9 GLN C C 171.015 0.000 1 37 5 9 GLN CA C 53.397 0.000 1 38 5 9 GLN CB C 29.441 0.000 1 39 5 9 GLN CG C 33.414 0.000 1 40 5 9 GLN N N 122.186 0.017 1 41 5 9 GLN NE2 N 112.941 0.025 1 42 6 10 PRO C C 173.628 0.000 1 43 6 10 PRO CA C 62.669 0.006 1 44 6 10 PRO CB C 31.456 0.017 1 45 7 11 ILE H H 8.196 0.003 1 46 7 11 ILE C C 172.801 0.012 1 47 7 11 ILE CA C 61.125 0.017 1 48 7 11 ILE CB C 38.750 0.017 1 49 7 11 ILE N N 121.597 0.032 1 50 8 12 ASP H H 7.987 0.013 1 51 8 12 ASP C C 171.895 0.005 1 52 8 12 ASP CA C 53.987 0.041 1 53 8 12 ASP CB C 40.375 0.038 1 54 8 12 ASP N N 125.481 0.114 1 55 9 13 LEU H H 7.549 0.002 1 56 9 13 LEU C C 174.174 0.004 1 57 9 13 LEU CA C 54.419 0.012 1 58 9 13 LEU CB C 44.085 0.006 1 59 9 13 LEU N N 122.261 0.029 1 60 10 14 VAL H H 8.854 0.005 1 61 10 14 VAL C C 170.874 0.000 1 62 10 14 VAL CA C 58.300 0.000 1 63 10 14 VAL CB C 34.147 0.000 1 64 10 14 VAL N N 119.229 0.013 1 65 11 15 PRO C C 171.730 0.000 1 66 11 15 PRO CA C 63.707 0.001 1 67 11 15 PRO CB C 32.732 0.003 1 68 12 16 ASN H H 7.538 0.004 1 69 12 16 ASN C C 178.600 0.004 1 70 12 16 ASN CA C 49.832 0.003 1 71 12 16 ASN CB C 42.072 0.003 1 72 12 16 ASN N N 118.386 0.021 1 73 13 17 GLN H H 7.360 0.005 1 74 13 17 GLN HE21 H 7.500 0.002 1 75 13 17 GLN HE22 H 6.801 0.001 1 76 13 17 GLN C C 170.419 0.000 1 77 13 17 GLN CA C 53.787 0.000 1 78 13 17 GLN CB C 29.116 0.000 1 79 13 17 GLN CG C 32.124 0.000 1 80 13 17 GLN N N 112.497 0.033 1 81 13 17 GLN NE2 N 112.649 0.027 1 82 14 18 PRO C C 174.034 0.000 1 83 14 18 PRO CA C 62.806 0.002 1 84 14 18 PRO CB C 32.388 0.002 1 85 15 19 TYR H H 8.920 0.002 1 86 15 19 TYR C C 172.806 0.000 1 87 15 19 TYR CA C 56.804 0.000 1 88 15 19 TYR CB C 38.177 0.000 1 89 15 19 TYR N N 123.871 0.025 1 90 16 20 PRO C C 174.358 0.000 1 91 16 20 PRO CA C 64.263 0.010 1 92 16 20 PRO CB C 31.846 0.007 1 93 17 21 ASN H H 8.597 0.003 1 94 17 21 ASN HD21 H 7.641 0.007 1 95 17 21 ASN HD22 H 6.986 0.002 1 96 17 21 ASN C C 171.600 0.005 1 97 17 21 ASN CA C 53.358 0.007 1 98 17 21 ASN CB C 37.559 0.004 1 99 17 21 ASN N N 114.516 0.021 1 100 17 21 ASN ND2 N 113.981 0.042 1 101 18 22 ALA H H 7.482 0.004 1 102 18 22 ALA C C 174.077 0.006 1 103 18 22 ALA CA C 52.326 0.002 1 104 18 22 ALA CB C 21.522 0.007 1 105 18 22 ALA N N 121.847 0.025 1 106 19 23 SER H H 8.919 0.003 1 107 19 23 SER C C 170.129 0.004 1 108 19 23 SER CA C 57.247 0.011 1 109 19 23 SER CB C 65.830 0.007 1 110 19 23 SER N N 113.623 0.028 1 111 20 24 PHE H H 7.860 0.002 1 112 20 24 PHE C C 172.661 0.005 1 113 20 24 PHE CA C 58.240 0.009 1 114 20 24 PHE CB C 38.433 0.010 1 115 20 24 PHE N N 124.148 0.034 1 116 21 25 ASP H H 8.342 0.005 1 117 21 25 ASP C C 173.679 0.000 1 118 21 25 ASP CA C 52.531 0.000 1 119 21 25 ASP CB C 39.271 0.000 1 120 21 25 ASP N N 126.962 0.029 1 121 23 27 PHE H H 5.560 0.002 1 122 23 27 PHE C C 169.306 0.000 1 123 23 27 PHE CA C 55.369 0.000 1 124 23 27 PHE CB C 40.639 0.004 1 125 23 27 PHE N N 113.772 0.013 1 126 24 28 LYS H H 8.105 0.002 1 127 24 28 LYS C C 172.052 0.006 1 128 24 28 LYS CA C 53.730 0.002 1 129 24 28 LYS CB C 36.306 0.003 1 130 24 28 LYS N N 115.261 0.009 1 131 25 29 PHE H H 9.942 0.004 1 132 25 29 PHE C C 173.967 0.005 1 133 25 29 PHE CA C 58.092 0.004 1 134 25 29 PHE CB C 40.583 0.001 1 135 25 29 PHE N N 122.485 0.020 1 136 26 30 VAL H H 8.985 0.005 1 137 26 30 VAL C C 171.111 0.004 1 138 26 30 VAL CA C 60.489 0.006 1 139 26 30 VAL CB C 35.109 0.001 1 140 26 30 VAL N N 117.738 0.021 1 141 27 31 CYS H H 8.593 0.012 1 142 27 31 CYS C C 169.757 0.001 1 143 27 31 CYS CA C 58.398 0.006 1 144 27 31 CYS CB C 30.393 0.002 1 145 27 31 CYS N N 123.290 0.166 1 146 28 32 ASP H H 9.292 0.003 1 147 28 32 ASP C C 174.487 0.002 1 148 28 32 ASP CA C 57.418 0.013 1 149 28 32 ASP CB C 40.198 0.004 1 150 28 32 ASP N N 129.249 0.031 1 151 29 33 ASN H H 7.880 0.004 1 152 29 33 ASN C C 171.283 0.003 1 153 29 33 ASN CA C 52.753 0.002 1 154 29 33 ASN CB C 37.449 0.059 1 155 29 33 ASN N N 118.141 0.029 1 156 30 34 ILE H H 7.930 0.003 1 157 30 34 ILE C C 174.903 0.004 1 158 30 34 ILE CA C 64.174 0.011 1 159 30 34 ILE CB C 37.984 0.040 1 160 30 34 ILE N N 126.289 0.020 1 161 31 35 LYS H H 8.144 0.002 1 162 31 35 LYS C C 174.627 0.004 1 163 31 35 LYS CA C 58.792 0.007 1 164 31 35 LYS CB C 32.255 0.004 1 165 31 35 LYS N N 120.579 0.030 1 166 32 36 PHE H H 7.894 0.002 1 167 32 36 PHE C C 174.912 0.004 1 168 32 36 PHE CA C 61.049 0.008 1 169 32 36 PHE CB C 39.096 0.006 1 170 32 36 PHE N N 119.464 0.024 1 171 33 37 ALA H H 7.275 0.005 1 172 33 37 ALA C C 175.781 0.004 1 173 33 37 ALA CA C 55.475 0.003 1 174 33 37 ALA CB C 17.925 0.001 1 175 33 37 ALA N N 116.833 0.032 1 176 34 38 ASP H H 8.881 0.003 1 177 34 38 ASP C C 177.026 0.004 1 178 34 38 ASP CA C 57.742 0.019 1 179 34 38 ASP CB C 40.299 0.015 1 180 34 38 ASP N N 118.401 0.028 1 181 35 39 ASP H H 8.918 0.001 1 182 35 39 ASP C C 177.804 0.005 1 183 35 39 ASP CA C 57.513 0.032 1 184 35 39 ASP CB C 39.974 0.015 1 185 35 39 ASP N N 121.906 0.026 1 186 36 40 LEU H H 8.133 0.002 1 187 36 40 LEU C C 176.802 0.005 1 188 36 40 LEU CA C 58.042 0.008 1 189 36 40 LEU CB C 42.299 0.004 1 190 36 40 LEU N N 121.785 0.016 1 191 37 41 ASN H H 9.062 0.005 1 192 37 41 ASN C C 176.469 0.003 1 193 37 41 ASN CA C 55.368 0.001 1 194 37 41 ASN CB C 37.862 0.005 1 195 37 41 ASN N N 117.108 0.032 1 196 38 42 GLN H H 8.184 0.003 1 197 38 42 GLN HE21 H 7.537 0.001 1 198 38 42 GLN HE22 H 6.852 0.004 1 199 38 42 GLN C C 175.424 0.006 1 200 38 42 GLN CA C 58.518 0.003 1 201 38 42 GLN CB C 28.455 0.003 1 202 38 42 GLN CG C 34.052 0.000 1 203 38 42 GLN N N 121.580 0.037 1 204 38 42 GLN NE2 N 113.062 0.028 1 205 39 43 LEU H H 7.611 0.005 1 206 39 43 LEU C C 176.998 0.004 1 207 39 43 LEU CA C 57.378 0.002 1 208 39 43 LEU CB C 42.284 0.008 1 209 39 43 LEU N N 119.107 0.022 1 210 40 44 THR H H 7.865 0.004 1 211 40 44 THR C C 173.283 0.005 1 212 40 44 THR CA C 62.944 0.008 1 213 40 44 THR CB C 69.433 0.005 1 214 40 44 THR N N 108.059 0.033 1 215 41 45 GLY H H 7.403 0.007 1 216 41 45 GLY C C 172.433 0.006 1 217 41 45 GLY CA C 45.964 0.006 1 218 41 45 GLY N N 106.298 0.033 1 219 42 46 TYR H H 8.063 0.002 1 220 42 46 TYR C C 170.855 0.001 1 221 42 46 TYR CA C 58.263 0.003 1 222 42 46 TYR CB C 38.730 0.014 1 223 42 46 TYR N N 121.993 0.013 1 224 43 47 LYS H H 8.805 0.008 1 225 43 47 LYS C C 171.593 0.003 1 226 43 47 LYS CA C 53.737 0.003 1 227 43 47 LYS CB C 35.293 0.005 1 228 43 47 LYS N N 127.073 0.009 1 229 44 48 LYS H H 8.118 0.001 1 230 44 48 LYS C C 172.059 0.000 1 231 44 48 LYS CA C 55.197 0.000 1 232 44 48 LYS CB C 32.225 0.000 1 233 44 48 LYS N N 124.015 0.015 1 234 45 49 PRO C C 172.878 0.000 1 235 45 49 PRO CA C 61.761 0.010 1 236 45 49 PRO CB C 34.094 0.010 1 237 46 50 ALA H H 8.733 0.001 1 238 46 50 ALA C C 175.964 0.005 1 239 46 50 ALA CA C 51.718 0.009 1 240 46 50 ALA CB C 20.473 0.004 1 241 46 50 ALA N N 124.192 0.032 1 242 47 51 SER H H 8.677 0.005 1 243 47 51 SER C C 171.809 0.007 1 244 47 51 SER CA C 59.456 0.008 1 245 47 51 SER CB C 63.178 0.006 1 246 47 51 SER N N 117.461 0.023 1 247 48 52 ARG H H 7.280 0.005 1 248 48 52 ARG C C 170.487 0.000 1 249 48 52 ARG CA C 54.823 0.007 1 250 48 52 ARG CB C 30.613 0.002 1 251 48 52 ARG N N 115.580 0.008 1 252 49 53 GLU H H 8.643 0.000 1 253 49 53 GLU C C 173.106 0.004 1 254 49 53 GLU CA C 54.161 0.011 1 255 49 53 GLU CB C 32.555 0.004 1 256 49 53 GLU N N 118.900 0.034 1 257 50 54 LEU H H 8.899 0.004 1 258 50 54 LEU C C 172.178 0.003 1 259 50 54 LEU CA C 53.046 0.005 1 260 50 54 LEU CB C 44.198 0.006 1 261 50 54 LEU N N 124.013 0.025 1 262 51 55 LYS H H 9.964 0.004 1 263 51 55 LYS C C 173.979 0.004 1 264 51 55 LYS CA C 55.511 0.004 1 265 51 55 LYS CB C 33.244 0.037 1 266 51 55 LYS N N 126.585 0.032 1 267 52 56 VAL H H 9.055 0.003 1 268 52 56 VAL C C 173.694 0.005 1 269 52 56 VAL CA C 60.153 0.012 1 270 52 56 VAL CB C 33.549 0.027 1 271 52 56 VAL N N 128.377 0.029 1 272 53 57 THR H H 8.459 0.005 1 273 53 57 THR C C 169.815 0.003 1 274 53 57 THR CA C 59.329 0.000 1 275 53 57 THR CB C 71.283 0.005 1 276 53 57 THR N N 117.806 0.024 1 277 54 58 PHE H H 9.095 0.004 1 278 54 58 PHE C C 173.000 0.005 1 279 54 58 PHE CA C 57.486 0.005 1 280 54 58 PHE CB C 39.450 0.003 1 281 54 58 PHE N N 119.246 0.031 1 282 55 59 PHE H H 9.068 0.003 1 283 55 59 PHE C C 172.149 0.000 1 284 55 59 PHE CA C 58.480 0.000 1 285 55 59 PHE CB C 40.389 0.000 1 286 55 59 PHE N N 127.651 0.038 1 287 56 60 PRO C C 171.090 0.052 1 288 56 60 PRO CA C 63.282 0.001 1 289 56 60 PRO CB C 33.186 0.005 1 290 57 61 ASP H H 9.090 0.007 1 291 57 61 ASP C C 173.445 0.011 1 292 57 61 ASP CA C 54.464 0.013 1 293 57 61 ASP CB C 40.751 0.006 1 294 57 61 ASP N N 127.774 0.042 1 295 58 62 LEU H H 8.471 0.011 1 296 58 62 LEU C C 174.511 0.009 1 297 58 62 LEU CA C 53.263 0.003 1 298 58 62 LEU CB C 40.875 0.001 1 299 58 62 LEU N N 127.903 0.023 1 300 59 63 ASN H H 8.545 0.004 1 301 59 63 ASN C C 173.752 0.007 1 302 59 63 ASN CA C 55.434 0.009 1 303 59 63 ASN CB C 38.802 0.013 1 304 59 63 ASN N N 116.630 0.033 1 305 60 64 GLY H H 8.109 0.004 1 306 60 64 GLY C C 169.687 0.013 1 307 60 64 GLY CA C 45.316 0.004 1 308 60 64 GLY N N 108.850 0.020 1 309 61 65 ASP H H 8.513 0.004 1 310 61 65 ASP C C 172.722 0.005 1 311 61 65 ASP CA C 57.207 0.007 1 312 61 65 ASP CB C 43.619 0.003 1 313 61 65 ASP N N 119.065 0.038 1 314 62 66 VAL H H 8.021 0.004 1 315 62 66 VAL C C 171.033 0.003 1 316 62 66 VAL CA C 59.582 0.083 1 317 62 66 VAL CB C 36.136 0.001 1 318 62 66 VAL N N 116.286 0.023 1 319 63 67 VAL H H 8.228 0.005 1 320 63 67 VAL C C 171.351 0.005 1 321 63 67 VAL CA C 59.784 0.029 1 322 63 67 VAL CB C 34.378 0.002 1 323 63 67 VAL N N 125.776 0.030 1 324 64 68 ALA H H 9.288 0.004 1 325 64 68 ALA C C 173.891 0.004 1 326 64 68 ALA CA C 49.791 0.005 1 327 64 68 ALA CB C 20.381 0.002 1 328 64 68 ALA N N 128.366 0.031 1 329 65 69 ILE H H 9.402 0.004 1 330 65 69 ILE C C 172.022 0.004 1 331 65 69 ILE CA C 57.064 0.105 1 332 65 69 ILE CB C 38.552 0.030 1 333 65 69 ILE N N 126.550 0.032 1 334 66 70 ASP H H 9.204 0.003 1 335 66 70 ASP C C 174.621 0.000 1 336 66 70 ASP CA C 54.995 0.028 1 337 66 70 ASP CB C 42.577 0.037 1 338 66 70 ASP N N 128.469 0.036 1 339 67 71 TYR H H 9.209 0.001 1 340 67 71 TYR C C 173.547 0.001 1 341 67 71 TYR CA C 59.609 0.009 1 342 67 71 TYR CB C 40.203 0.037 1 343 67 71 TYR N N 128.445 0.007 1 344 68 72 LYS H H 9.558 0.002 1 345 68 72 LYS C C 174.549 0.002 1 346 68 72 LYS CA C 58.418 0.009 1 347 68 72 LYS CB C 30.683 0.085 1 348 68 72 LYS N N 121.879 0.028 1 349 69 73 HIS H H 8.245 0.004 1 350 69 73 HIS HE2 H 11.630 0.000 1 351 69 73 HIS C C 171.528 0.004 1 352 69 73 HIS CA C 56.252 0.003 1 353 69 73 HIS CB C 30.394 0.035 1 354 69 73 HIS N N 117.892 0.029 1 355 70 74 TYR H H 7.536 0.004 1 356 70 74 TYR C C 172.990 0.005 1 357 70 74 TYR CA C 60.953 0.024 1 358 70 74 TYR CB C 38.430 0.049 1 359 70 74 TYR N N 121.755 0.023 1 360 71 75 THR H H 6.071 0.014 1 361 71 75 THR C C 169.095 0.000 1 362 71 75 THR CA C 58.211 0.000 1 363 71 75 THR CB C 69.625 0.000 1 364 71 75 THR N N 118.977 0.064 1 365 73 77 SER C C 172.665 0.000 1 366 73 77 SER CA C 60.767 0.012 1 367 73 77 SER CB C 62.291 0.001 1 368 74 78 PHE H H 7.706 0.005 1 369 74 78 PHE C C 173.829 0.002 1 370 74 78 PHE CA C 53.759 0.001 1 371 74 78 PHE CB C 38.535 0.004 1 372 74 78 PHE N N 118.932 0.029 1 373 75 79 LYS H H 7.301 0.004 1 374 75 79 LYS C C 173.842 0.008 1 375 75 79 LYS CA C 59.535 0.006 1 376 75 79 LYS CB C 32.575 0.040 1 377 75 79 LYS N N 121.160 0.020 1 378 76 80 LYS H H 7.876 0.006 1 379 76 80 LYS C C 170.196 0.007 1 380 76 80 LYS CA C 55.827 0.004 1 381 76 80 LYS CB C 32.919 0.037 1 382 76 80 LYS N N 113.706 0.039 1 383 77 81 GLY H H 7.303 0.006 1 384 77 81 GLY C C 170.882 0.006 1 385 77 81 GLY CA C 44.296 0.009 1 386 77 81 GLY N N 103.093 0.026 1 387 78 82 ALA H H 6.925 0.007 1 388 78 82 ALA C C 172.740 0.001 1 389 78 82 ALA CA C 51.135 0.003 1 390 78 82 ALA CB C 22.699 0.002 1 391 78 82 ALA N N 115.774 0.072 1 392 79 83 LYS H H 9.025 0.005 1 393 79 83 LYS C C 170.840 0.003 1 394 79 83 LYS CA C 55.310 0.005 1 395 79 83 LYS CB C 37.362 0.006 1 396 79 83 LYS N N 119.280 0.027 1 397 80 84 LEU H H 8.939 0.004 1 398 80 84 LEU C C 172.906 0.002 1 399 80 84 LEU CA C 53.429 0.009 1 400 80 84 LEU CB C 43.253 0.002 1 401 80 84 LEU N N 123.015 0.049 1 402 81 85 LEU H H 8.811 0.001 1 403 81 85 LEU C C 172.682 0.000 1 404 81 85 LEU CA C 57.703 0.000 1 405 81 85 LEU CB C 39.436 0.000 1 406 81 85 LEU N N 125.921 0.011 1 407 82 86 HIS H H 8.446 0.008 1 408 82 86 HIS C C 172.916 0.000 1 409 82 86 HIS CA C 56.702 0.012 1 410 82 86 HIS CB C 30.348 0.015 1 411 82 86 HIS N N 114.851 0.134 1 412 83 87 LYS H H 8.340 0.003 1 413 83 87 LYS C C 170.316 0.000 1 414 83 87 LYS CA C 52.966 0.000 1 415 83 87 LYS CB C 32.788 0.000 1 416 83 87 LYS N N 123.739 0.026 1 417 84 88 PRO C C 172.651 0.000 1 418 84 88 PRO CA C 63.040 0.005 1 419 84 88 PRO CB C 33.095 0.001 1 420 85 89 ILE H H 6.175 0.006 1 421 85 89 ILE C C 174.335 0.005 1 422 85 89 ILE CA C 57.830 0.004 1 423 85 89 ILE CB C 41.504 0.008 1 424 85 89 ILE N N 108.884 0.029 1 425 86 90 VAL H H 7.631 0.005 1 426 86 90 VAL C C 170.510 0.000 1 427 86 90 VAL CA C 60.079 0.005 1 428 86 90 VAL CB C 35.567 0.019 1 429 86 90 VAL N N 109.240 0.035 1 430 87 91 TRP H H 10.082 0.002 1 431 87 91 TRP HE1 H 10.716 0.003 1 432 87 91 TRP C C 174.270 0.006 1 433 87 91 TRP CA C 55.782 0.004 1 434 87 91 TRP CB C 33.286 0.007 1 435 87 91 TRP N N 122.190 0.031 1 436 87 91 TRP NE1 N 129.507 0.027 1 437 88 92 HIS H H 8.789 0.004 1 438 88 92 HIS C C 170.111 0.002 1 439 88 92 HIS CA C 54.408 0.003 1 440 88 92 HIS CB C 37.810 0.005 1 441 88 92 HIS N N 116.522 0.031 1 442 89 93 VAL H H 9.248 0.004 1 443 89 93 VAL C C 174.732 0.003 1 444 89 93 VAL CA C 62.177 0.010 1 445 89 93 VAL CB C 34.178 0.001 1 446 89 93 VAL N N 118.834 0.029 1 447 90 94 ASN H H 9.852 0.001 1 448 90 94 ASN HD21 H 7.563 0.000 1 449 90 94 ASN HD22 H 6.858 0.012 1 450 90 94 ASN C C 171.656 0.002 1 451 90 94 ASN CA C 54.546 0.037 1 452 90 94 ASN CB C 37.418 0.005 1 453 90 94 ASN N N 127.802 0.016 1 454 90 94 ASN ND2 N 113.124 0.036 1 455 91 95 ASN H H 10.687 0.005 1 456 91 95 ASN C C 169.755 0.004 1 457 91 95 ASN CA C 53.857 0.006 1 458 91 95 ASN CB C 35.605 0.002 1 459 91 95 ASN N N 112.503 0.030 1 460 92 96 ALA H H 7.845 0.006 1 461 92 96 ALA C C 173.736 0.004 1 462 92 96 ALA CA C 50.845 0.005 1 463 92 96 ALA CB C 22.807 0.004 1 464 92 96 ALA N N 119.219 0.021 1 465 93 97 THR H H 8.857 0.002 1 466 93 97 THR C C 170.271 0.005 1 467 93 97 THR CA C 59.406 0.007 1 468 93 97 THR CB C 71.199 0.003 1 469 93 97 THR N N 113.026 0.017 1 470 94 98 ASN H H 8.590 0.000 1 471 94 98 ASN C C 174.111 0.000 1 472 94 98 ASN CA C 51.617 0.000 1 473 94 98 ASN CB C 39.709 0.000 1 474 94 98 ASN N N 127.811 0.016 1 475 95 99 LYS H H 7.496 0.003 1 476 95 99 LYS C C 175.473 0.000 1 477 95 99 LYS CA C 59.883 0.003 1 478 95 99 LYS CB C 31.938 0.005 1 479 95 99 LYS N N 108.588 0.032 1 480 96 100 ALA H H 7.647 0.004 1 481 96 100 ALA C C 175.982 0.005 1 482 96 100 ALA CA C 54.448 0.001 1 483 96 100 ALA CB C 17.955 0.007 1 484 96 100 ALA N N 121.641 0.025 1 485 97 101 THR H H 7.486 0.003 1 486 97 101 THR C C 172.641 0.006 1 487 97 101 THR CA C 62.247 0.016 1 488 97 101 THR CB C 69.143 0.008 1 489 97 101 THR N N 102.343 0.024 1 490 98 102 TYR H H 7.412 0.005 1 491 98 102 TYR C C 173.990 0.005 1 492 98 102 TYR CA C 62.402 0.014 1 493 98 102 TYR CB C 38.520 0.004 1 494 98 102 TYR N N 125.806 0.021 1 495 99 103 LYS H H 9.278 0.001 1 496 99 103 LYS C C 174.910 0.000 1 497 99 103 LYS CA C 60.979 0.000 1 498 99 103 LYS CB C 29.097 0.000 1 499 99 103 LYS N N 120.042 0.016 1 500 100 104 PRO C C 177.401 0.000 1 501 100 104 PRO CA C 67.124 0.000 1 502 100 104 PRO CB C 32.231 0.002 1 503 101 105 ASN H H 8.755 0.003 1 504 101 105 ASN HD21 H 8.488 0.000 1 505 101 105 ASN HD22 H 6.983 0.000 1 506 101 105 ASN C C 175.947 0.004 1 507 101 105 ASN CA C 55.432 0.001 1 508 101 105 ASN CB C 36.512 0.001 1 509 101 105 ASN N N 115.906 0.030 1 510 101 105 ASN ND2 N 105.345 0.005 1 511 102 106 THR H H 8.636 0.004 1 512 102 106 THR C C 174.732 0.001 1 513 102 106 THR CA C 67.402 0.015 1 514 102 106 THR CB C 68.317 0.013 1 515 102 106 THR N N 118.613 0.015 1 516 103 107 TRP H H 7.504 0.004 1 517 103 107 TRP HE1 H 10.187 0.000 1 518 103 107 TRP C C 175.875 0.007 1 519 103 107 TRP CA C 61.616 0.004 1 520 103 107 TRP CB C 28.567 0.011 1 521 103 107 TRP N N 122.654 0.024 1 522 103 107 TRP NE1 N 128.685 0.006 1 523 104 108 CYS H H 8.378 0.005 1 524 104 108 CYS C C 176.336 0.004 1 525 104 108 CYS CA C 65.832 0.036 1 526 104 108 CYS CB C 27.601 0.007 1 527 104 108 CYS N N 118.208 0.027 1 528 105 109 ILE H H 8.729 0.004 1 529 105 109 ILE C C 175.151 0.005 1 530 105 109 ILE CA C 65.898 0.013 1 531 105 109 ILE CB C 37.729 0.004 1 532 105 109 ILE N N 120.520 0.026 1 533 106 110 ARG H H 7.361 0.005 1 534 106 110 ARG C C 177.332 0.006 1 535 106 110 ARG CA C 58.568 0.005 1 536 106 110 ARG CB C 29.706 0.005 1 537 106 110 ARG N N 120.668 0.025 1 538 107 111 CYS H H 7.760 0.005 1 539 107 111 CYS C C 172.306 0.005 1 540 107 111 CYS CA C 64.213 0.007 1 541 107 111 CYS CB C 27.150 0.005 1 542 107 111 CYS N N 116.678 0.026 1 543 108 112 LEU H H 7.825 0.002 1 544 108 112 LEU C C 174.787 0.006 1 545 108 112 LEU CA C 54.675 0.002 1 546 108 112 LEU CB C 42.518 0.004 1 547 108 112 LEU N N 119.039 0.008 1 548 109 113 TRP H H 7.518 0.005 1 549 109 113 TRP HE1 H 10.156 0.001 1 550 109 113 TRP C C 173.025 0.005 1 551 109 113 TRP CA C 56.890 0.001 1 552 109 113 TRP CB C 30.318 0.010 1 553 109 113 TRP N N 120.193 0.023 1 554 109 113 TRP NE1 N 126.694 0.019 1 555 110 114 SER H H 8.368 0.004 1 556 110 114 SER C C 172.295 0.004 1 557 110 114 SER CA C 57.686 0.007 1 558 110 114 SER CB C 65.082 0.006 1 559 110 114 SER N N 116.115 0.023 1 560 111 115 THR H H 8.473 0.001 1 561 111 115 THR C C 171.537 0.005 1 562 111 115 THR CA C 61.496 0.010 1 563 111 115 THR CB C 69.556 0.005 1 564 111 115 THR N N 115.418 0.012 1 565 112 116 LYS H H 8.246 0.001 1 566 112 116 LYS C C 171.674 0.000 1 567 112 116 LYS CA C 54.341 0.000 1 568 112 116 LYS CB C 32.710 0.000 1 569 112 116 LYS N N 124.950 0.021 1 570 113 117 PRO C C 174.079 0.000 1 571 113 117 PRO CA C 62.937 0.049 1 572 113 117 PRO CB C 32.115 0.029 1 573 114 118 VAL H H 8.264 0.001 1 574 114 118 VAL C C 173.485 0.005 1 575 114 118 VAL CA C 62.436 0.029 1 576 114 118 VAL CB C 32.753 0.004 1 577 114 118 VAL N N 120.906 0.176 1 578 115 119 GLU H H 8.486 0.011 1 579 115 119 GLU C C 173.040 0.003 1 580 115 119 GLU CA C 56.482 0.002 1 581 115 119 GLU CB C 30.538 0.001 1 582 115 119 GLU N N 125.547 0.207 1 583 116 120 THR H H 7.837 0.001 1 584 116 120 THR C C 176.460 0.000 1 585 116 120 THR CA C 63.086 0.000 1 586 116 120 THR CB C 70.706 0.000 1 587 116 120 THR N N 120.731 0.148 1 stop_ save_