data_50518 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N backbone chemical shift assignments of the C-terminal dimerization domain of SARS-CoV-2 nucleocapsid protein ; _BMRB_accession_number 50518 _BMRB_flat_file_name bmr50518.str _Entry_type original _Submission_date 2020-10-19 _Accession_date 2020-10-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; 1H, 13C, and 15N backbone chemical shift assignments of the C-terminal dimerization domain of SARS-CoV-2 nucleocapsid protein comprising the natural sequence residues 247-364. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Korn Sophie M. . 2 Lambertz Roderick . . 3 Furtig Boris . . 4 Hengesbach Martin . . 5 Lohr Frank . . 6 Richter Christian . . 7 Schwalbe Harald . . 8 Weigand Julia E. . 9 Wohnert Jens . . 10 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" 112 "13C chemical shifts" 342 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-10 update BMRB 'update entry citation' 2020-12-01 original author 'original release' stop_ _Original_release_date 2020-10-19 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 C-terminal dimerization domain of SARS-CoV-2 nucleocapsid protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33270159 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Korn Sophie M. . 2 Lambertz Roderick . . 3 Furtig Boris . . 4 Hengesbach Martin . . 5 Lohr Frank . . 6 Richter Christian . . 7 Schwalbe Harald . . 8 Weigand Julia E. . 9 Wohnert Jens . . 10 Schlundt Andreas . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . loop_ _Keyword 'C-terminal dimerization domain' Covid19-NMR Nucleocapsid SARS-CoV-2 stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Nprot CTD, homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Nprot CTD, chain 1' $entity_1 'Nprot CTD, chain 2' $entity_1 stop_ _System_molecular_weight 27112.64 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'only functions as dimer' stop_ _Database_query_date . _Details dimer save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 27112.64 _Mol_thiol_state 'not present' loop_ _Biological_function 'Viral RNA replication and packaging' stop_ _Details 'present as a stable dimer of 2x 13556.32 kDa' ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; GAMGTKKSAAEASKKPRQKR TATKAYNVTQAFGRRGPEQT QGNFGDQELIRQGTDYKHWP QIAQFAPSASAFFGMSRIGM EVTPSGTWLTYTGAIKLDDK DPNFKDQVILLNKHIDAYKT FP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 -1 MET 4 0 GLY 5 1 THR 6 2 LYS 7 3 LYS 8 4 SER 9 5 ALA 10 6 ALA 11 7 GLU 12 8 ALA 13 9 SER 14 10 LYS 15 11 LYS 16 12 PRO 17 13 ARG 18 14 GLN 19 15 LYS 20 16 ARG 21 17 THR 22 18 ALA 23 19 THR 24 20 LYS 25 21 ALA 26 22 TYR 27 23 ASN 28 24 VAL 29 25 THR 30 26 GLN 31 27 ALA 32 28 PHE 33 29 GLY 34 30 ARG 35 31 ARG 36 32 GLY 37 33 PRO 38 34 GLU 39 35 GLN 40 36 THR 41 37 GLN 42 38 GLY 43 39 ASN 44 40 PHE 45 41 GLY 46 42 ASP 47 43 GLN 48 44 GLU 49 45 LEU 50 46 ILE 51 47 ARG 52 48 GLN 53 49 GLY 54 50 THR 55 51 ASP 56 52 TYR 57 53 LYS 58 54 HIS 59 55 TRP 60 56 PRO 61 57 GLN 62 58 ILE 63 59 ALA 64 60 GLN 65 61 PHE 66 62 ALA 67 63 PRO 68 64 SER 69 65 ALA 70 66 SER 71 67 ALA 72 68 PHE 73 69 PHE 74 70 GLY 75 71 MET 76 72 SER 77 73 ARG 78 74 ILE 79 75 GLY 80 76 MET 81 77 GLU 82 78 VAL 83 79 THR 84 80 PRO 85 81 SER 86 82 GLY 87 83 THR 88 84 TRP 89 85 LEU 90 86 THR 91 87 TYR 92 88 THR 93 89 GLY 94 90 ALA 95 91 ILE 96 92 LYS 97 93 LEU 98 94 ASP 99 95 ASP 100 96 LYS 101 97 ASP 102 98 PRO 103 99 ASN 104 100 PHE 105 101 LYS 106 102 ASP 107 103 GLN 108 104 VAL 109 105 ILE 110 106 LEU 111 107 LEU 112 108 ASN 113 109 LYS 114 110 HIS 115 111 ILE 116 112 ASP 117 113 ALA 118 114 TYR 119 115 LYS 120 116 THR 121 117 PHE 122 118 PRO 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 'Nucleocapsid protein' . . . . . 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 $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 _Details $entity_1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' plasmid pKM263 'His6-GST-fusion protein with TEV cleavage site' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details U-15N loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 300 uM 100 500 '[U-100% 15N]' 'sodium phosphate' 25 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' DSS 0.3 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'U-13C; U-15N.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 375 uM 300 450 '[U-13C; U-100% 15N]' 'sodium phosphate' 25 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' DSS 0.3 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3/4 loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name LOGS _Version . loop_ _Task 'data archiving' stop_ _Details 'Signals Company' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details 'equipped with tripleRes cryohead' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 950 _Details 'equipped with tripleRes cryohead' save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _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_2D_1H-15N_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Standard conditions for CTD assignment' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.075 . M pH 6.0 . pH pressure 1 . atm temperature 303 . 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 . . . 0.2514495 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132911 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 $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-15N TROSY' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' 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 'Nprot CTD, chain 1' _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 1 GLY CA C 40.744 0.000 1 2 -2 2 ALA H H 8.255 0.013 1 3 -2 2 ALA CA C 50.583 0.646 1 4 -2 2 ALA CB C 16.964 0.274 1 5 -2 2 ALA N N 130.149 0.061 1 6 -1 3 MET H H 8.543 0.004 1 7 -1 3 MET C C 176.821 0.030 1 8 -1 3 MET CA C 52.972 0.001 1 9 -1 3 MET CB C 30.168 0.002 1 10 -1 3 MET N N 120.390 0.042 1 11 0 4 GLY H H 8.437 0.004 1 12 0 4 GLY C C 174.328 0.040 1 13 0 4 GLY CA C 42.744 0.010 1 14 0 4 GLY N N 110.699 0.049 1 15 1 5 THR H H 8.089 0.004 1 16 1 5 THR C C 174.726 0.022 1 17 1 5 THR CA C 59.289 0.002 1 18 1 5 THR CB C 67.260 0.000 1 19 1 5 THR N N 114.410 0.037 1 20 2 6 LYS H H 8.369 0.005 1 21 2 6 LYS C C 176.724 0.032 1 22 2 6 LYS CA C 53.923 0.027 1 23 2 6 LYS CB C 30.216 0.000 1 24 2 6 LYS N N 124.447 0.067 1 25 3 7 LYS H H 8.365 0.010 1 26 3 7 LYS C C 176.787 0.040 1 27 3 7 LYS CA C 53.883 0.010 1 28 3 7 LYS CB C 30.362 0.022 1 29 3 7 LYS N N 123.560 0.145 1 30 4 8 SER H H 8.362 0.037 1 31 4 8 SER C C 174.688 0.033 1 32 4 8 SER CA C 55.745 0.002 1 33 4 8 SER CB C 61.202 0.004 1 34 4 8 SER N N 117.616 0.190 1 35 5 9 ALA H H 8.408 0.006 1 36 5 9 ALA C C 178.072 0.033 1 37 5 9 ALA CA C 50.556 0.074 1 38 5 9 ALA CB C 16.333 0.032 1 39 5 9 ALA N N 126.720 0.034 1 40 6 10 ALA H H 8.151 0.004 1 41 6 10 ALA C C 178.674 0.073 1 42 6 10 ALA CA C 50.507 0.003 1 43 6 10 ALA CB C 16.141 0.024 1 44 6 10 ALA N N 122.768 0.067 1 45 7 11 GLU H H 8.120 0.012 1 46 7 11 GLU C C 177.608 0.080 1 47 7 11 GLU CA C 54.663 0.006 1 48 7 11 GLU CB C 27.263 0.005 1 49 7 11 GLU N N 119.980 0.094 1 50 8 12 ALA H H 8.116 0.005 1 51 8 12 ALA C C 178.395 0.047 1 52 8 12 ALA CA C 51.071 0.001 1 53 8 12 ALA CB C 16.269 0.004 1 54 8 12 ALA N N 124.509 0.035 1 55 9 13 SER H H 7.764 0.008 1 56 9 13 SER C C 174.742 0.052 1 57 9 13 SER CA C 56.240 0.011 1 58 9 13 SER CB C 60.911 0.000 1 59 9 13 SER N N 112.573 0.044 1 60 10 14 LYS H H 7.762 0.014 1 61 10 14 LYS C C 176.915 0.075 1 62 10 14 LYS CA C 53.556 0.015 1 63 10 14 LYS CB C 30.067 0.002 1 64 10 14 LYS N N 122.169 0.090 1 65 11 15 LYS H H 7.793 0.008 1 66 11 15 LYS C C 174.186 0.000 1 67 11 15 LYS CA C 51.457 0.000 1 68 11 15 LYS CB C 29.844 0.000 1 69 11 15 LYS N N 122.311 0.036 1 70 12 16 PRO C C 178.150 0.009 1 71 12 16 PRO CA C 60.287 0.000 1 72 12 16 PRO CB C 29.559 0.000 1 73 13 17 ARG H H 9.029 0.005 1 74 13 17 ARG C C 177.040 0.085 1 75 13 17 ARG CA C 58.693 0.059 1 76 13 17 ARG CB C 29.134 0.000 1 77 13 17 ARG N N 124.176 0.041 1 78 14 18 GLN H H 9.211 0.003 1 79 14 18 GLN C C 173.935 0.112 1 80 14 18 GLN CA C 54.906 0.000 1 81 14 18 GLN CB C 23.327 0.000 1 82 14 18 GLN N N 111.143 0.047 1 83 15 19 LYS H H 8.105 0.004 1 84 15 19 LYS C C 176.857 0.044 1 85 15 19 LYS CA C 50.285 0.122 1 86 15 19 LYS CB C 30.475 0.193 1 87 15 19 LYS N N 116.769 0.130 1 88 16 20 ARG H H 7.593 0.011 1 89 16 20 ARG C C 175.741 0.051 1 90 16 20 ARG CA C 55.084 0.005 1 91 16 20 ARG CB C 29.541 0.083 1 92 16 20 ARG N N 120.794 0.042 1 93 17 21 THR H H 8.439 0.003 1 94 17 21 THR C C 172.593 0.071 1 95 17 21 THR CA C 59.725 0.001 1 96 17 21 THR CB C 68.644 0.053 1 97 17 21 THR N N 117.677 0.158 1 98 18 22 ALA H H 8.472 0.003 1 99 18 22 ALA C C 177.507 0.023 1 100 18 22 ALA CA C 48.235 0.015 1 101 18 22 ALA CB C 17.291 0.072 1 102 18 22 ALA N N 129.540 0.036 1 103 19 23 THR H H 8.941 0.004 1 104 19 23 THR C C 175.124 0.084 1 105 19 23 THR CA C 58.363 0.047 1 106 19 23 THR CB C 70.648 0.001 1 107 19 23 THR N N 118.023 0.152 1 108 20 24 LYS H H 9.231 0.008 1 109 20 24 LYS C C 178.288 0.068 1 110 20 24 LYS CA C 56.480 0.053 1 111 20 24 LYS CB C 29.768 0.066 1 112 20 24 LYS N N 118.820 0.044 1 113 21 25 ALA H H 7.633 0.006 1 114 21 25 ALA C C 176.370 0.043 1 115 21 25 ALA CA C 49.937 0.029 1 116 21 25 ALA CB C 16.994 0.020 1 117 21 25 ALA N N 119.354 0.048 1 118 22 26 TYR H H 7.313 0.005 1 119 22 26 TYR C C 173.147 0.000 1 120 22 26 TYR CA C 53.600 0.000 1 121 22 26 TYR CB C 34.588 0.000 1 122 22 26 TYR N N 124.917 0.034 1 123 23 27 ASN C C 174.762 0.035 1 124 23 27 ASN CA C 51.228 0.000 1 125 23 27 ASN CB C 35.507 0.000 1 126 24 28 VAL H H 8.000 0.006 1 127 24 28 VAL C C 177.322 0.016 1 128 24 28 VAL CA C 64.692 0.000 1 129 24 28 VAL CB C 29.238 0.000 1 130 24 28 VAL N N 113.253 0.045 1 131 25 29 THR H H 7.199 0.011 1 132 25 29 THR C C 177.542 0.050 1 133 25 29 THR CA C 62.673 0.098 1 134 25 29 THR CB C 65.138 0.030 1 135 25 29 THR N N 115.754 0.101 1 136 26 30 GLN H H 7.887 0.004 1 137 26 30 GLN C C 177.360 0.067 1 138 26 30 GLN CA C 56.211 0.059 1 139 26 30 GLN CB C 26.452 0.089 1 140 26 30 GLN N N 122.937 0.030 1 141 27 31 ALA H H 8.157 0.003 1 142 27 31 ALA C C 179.098 0.056 1 143 27 31 ALA CA C 51.550 0.098 1 144 27 31 ALA CB C 15.429 0.022 1 145 27 31 ALA N N 119.691 0.039 1 146 28 32 PHE H H 8.227 0.005 1 147 28 32 PHE C C 176.787 0.059 1 148 28 32 PHE CA C 53.499 0.013 1 149 28 32 PHE CB C 38.339 0.031 1 150 28 32 PHE N N 110.862 0.033 1 151 29 33 GLY H H 7.765 0.005 1 152 29 33 GLY C C 173.981 0.067 1 153 29 33 GLY CA C 41.628 0.021 1 154 29 33 GLY N N 111.460 0.063 1 155 30 34 ARG H H 8.782 0.008 1 156 30 34 ARG C C 177.378 0.069 1 157 30 34 ARG CA C 54.257 0.031 1 158 30 34 ARG CB C 27.783 0.047 1 159 30 34 ARG N N 121.556 0.033 1 160 31 35 ARG H H 8.567 0.007 1 161 31 35 ARG C C 177.220 0.028 1 162 31 35 ARG CA C 52.254 0.000 1 163 31 35 ARG CB C 31.621 0.018 1 164 31 35 ARG N N 124.589 0.111 1 165 32 36 GLY H H 7.640 0.009 1 166 32 36 GLY CA C 43.113 0.000 1 167 32 36 GLY N N 107.666 0.025 1 168 33 37 PRO C C 177.400 0.053 1 169 33 37 PRO CA C 60.754 0.000 1 170 33 37 PRO CB C 30.689 0.000 1 171 34 38 GLU H H 8.336 0.004 1 172 34 38 GLU C C 177.816 0.016 1 173 34 38 GLU CA C 54.053 0.005 1 174 34 38 GLU CB C 27.217 0.057 1 175 34 38 GLU N N 121.016 0.036 1 176 35 39 GLN H H 8.802 0.004 1 177 35 39 GLN C C 176.507 0.000 1 178 35 39 GLN CA C 56.134 0.040 1 179 35 39 GLN CB C 26.104 0.008 1 180 35 39 GLN N N 119.735 0.032 1 181 36 40 THR H H 7.096 0.009 1 182 36 40 THR C C 175.112 0.022 1 183 36 40 THR CA C 58.479 0.053 1 184 36 40 THR CB C 66.106 0.096 1 185 36 40 THR N N 103.240 0.037 1 186 37 41 GLN H H 7.852 0.006 1 187 37 41 GLN C C 176.079 0.040 1 188 37 41 GLN CA C 51.653 0.033 1 189 37 41 GLN CB C 28.837 0.039 1 190 37 41 GLN N N 123.312 0.051 1 191 38 42 GLY H H 8.463 0.006 1 192 38 42 GLY CA C 42.527 0.049 1 193 38 42 GLY N N 107.724 0.050 1 194 39 43 ASN H H 7.977 0.009 1 195 39 43 ASN C C 177.845 0.049 1 196 39 43 ASN CA C 49.653 0.001 1 197 39 43 ASN CB C 36.632 0.030 1 198 39 43 ASN N N 116.273 0.083 1 199 40 44 PHE H H 9.772 0.005 1 200 40 44 PHE C C 176.211 0.051 1 201 40 44 PHE CA C 57.246 0.089 1 202 40 44 PHE CB C 39.483 0.011 1 203 40 44 PHE N N 129.513 0.033 1 204 41 45 GLY H H 9.292 0.010 1 205 41 45 GLY CA C 41.946 0.017 1 206 41 45 GLY N N 119.861 0.110 1 207 42 46 ASP H H 10.694 0.005 1 208 42 46 ASP C C 175.090 0.069 1 209 42 46 ASP CA C 49.820 0.066 1 210 42 46 ASP CB C 36.379 0.025 1 211 42 46 ASP N N 132.737 0.037 1 212 43 47 GLN H H 8.330 0.003 1 213 43 47 GLN C C 178.191 0.021 1 214 43 47 GLN CA C 57.374 0.047 1 215 43 47 GLN CB C 26.192 0.049 1 216 43 47 GLN N N 113.665 0.032 1 217 44 48 GLU H H 7.575 0.011 1 218 44 48 GLU C C 177.862 0.063 1 219 44 48 GLU CA C 56.590 0.000 1 220 44 48 GLU CB C 27.597 0.117 1 221 44 48 GLU N N 119.533 0.045 1 222 45 49 LEU H H 8.463 0.006 1 223 45 49 LEU C C 179.683 0.007 1 224 45 49 LEU CA C 56.216 0.008 1 225 45 49 LEU CB C 38.166 0.038 1 226 45 49 LEU N N 121.036 0.027 1 227 46 50 ILE H H 8.798 0.002 1 228 46 50 ILE C C 177.570 0.000 1 229 46 50 ILE CA C 54.039 0.000 1 230 46 50 ILE N N 117.149 0.111 1 231 47 51 ARG H H 7.262 0.010 1 232 47 51 ARG C C 176.660 0.060 1 233 47 51 ARG CA C 55.581 0.022 1 234 47 51 ARG CB C 28.620 0.056 1 235 47 51 ARG N N 115.440 0.067 1 236 48 52 GLN H H 7.731 0.010 1 237 48 52 GLN C C 177.017 0.013 1 238 48 52 GLN CA C 53.493 0.067 1 239 48 52 GLN CB C 28.600 0.015 1 240 48 52 GLN N N 114.536 0.035 1 241 49 53 GLY H H 9.339 0.004 1 242 49 53 GLY C C 174.886 0.050 1 243 49 53 GLY CA C 43.935 0.035 1 244 49 53 GLY N N 110.133 0.039 1 245 50 54 THR H H 8.379 0.019 1 246 50 54 THR C C 174.314 0.045 1 247 50 54 THR CA C 60.706 0.009 1 248 50 54 THR CB C 66.470 0.022 1 249 50 54 THR N N 115.886 0.053 1 250 51 55 ASP H H 8.049 0.006 1 251 51 55 ASP C C 176.015 0.043 1 252 51 55 ASP CA C 52.919 0.047 1 253 51 55 ASP CB C 38.461 0.004 1 254 51 55 ASP N N 119.437 0.030 1 255 52 56 TYR H H 8.029 0.025 1 256 52 56 TYR C C 178.630 0.070 1 257 52 56 TYR CA C 54.171 0.010 1 258 52 56 TYR CB C 38.189 0.030 1 259 52 56 TYR N N 123.631 0.072 1 260 53 57 LYS H H 9.027 0.007 1 261 53 57 LYS C C 176.222 0.000 1 262 53 57 LYS CA C 56.616 0.000 1 263 53 57 LYS CB C 29.115 0.000 1 264 53 57 LYS N N 130.922 0.066 1 265 54 58 HIS CA C 50.766 0.000 1 266 54 58 HIS CB C 25.107 0.000 1 267 55 59 TRP H H 8.211 0.021 1 268 55 59 TRP CA C 58.746 0.000 1 269 55 59 TRP CB C 27.247 0.000 1 270 55 59 TRP N N 121.883 0.066 1 271 56 60 PRO C C 178.584 0.024 1 272 56 60 PRO CA C 63.870 0.000 1 273 56 60 PRO CB C 28.121 0.000 1 274 57 61 GLN H H 7.218 0.013 1 275 57 61 GLN C C 177.076 0.060 1 276 57 61 GLN CA C 55.954 0.003 1 277 57 61 GLN CB C 26.192 0.119 1 278 57 61 GLN N N 114.289 0.068 1 279 58 62 ILE H H 7.250 0.006 1 280 58 62 ILE C C 176.609 0.056 1 281 58 62 ILE CA C 61.186 0.039 1 282 58 62 ILE CB C 35.469 0.052 1 283 58 62 ILE N N 120.032 0.029 1 284 59 63 ALA H H 7.919 0.004 1 285 59 63 ALA C C 178.909 0.082 1 286 59 63 ALA CA C 51.846 0.021 1 287 59 63 ALA CB C 14.314 0.012 1 288 59 63 ALA N N 119.039 0.067 1 289 60 64 GLN H H 6.725 0.008 1 290 60 64 GLN C C 175.650 0.075 1 291 60 64 GLN CA C 54.769 0.083 1 292 60 64 GLN CB C 25.256 0.096 1 293 60 64 GLN N N 116.063 0.039 1 294 61 65 PHE H H 7.825 0.029 1 295 61 65 PHE C C 173.229 0.065 1 296 61 65 PHE CA C 56.381 0.019 1 297 61 65 PHE CB C 37.536 0.043 1 298 61 65 PHE N N 117.936 0.201 1 299 62 66 ALA H H 7.281 0.006 1 300 62 66 ALA C C 175.992 0.000 1 301 62 66 ALA CA C 46.122 0.000 1 302 62 66 ALA CB C 15.199 0.000 1 303 62 66 ALA N N 118.985 0.026 1 304 63 67 PRO C C 178.704 0.081 1 305 63 67 PRO CA C 58.506 0.000 1 306 63 67 PRO CB C 29.182 0.000 1 307 64 68 SER H H 8.833 0.003 1 308 64 68 SER C C 173.727 0.091 1 309 64 68 SER CA C 54.370 0.011 1 310 64 68 SER CB C 62.615 0.037 1 311 64 68 SER N N 119.014 0.039 1 312 65 69 ALA H H 9.186 0.017 1 313 65 69 ALA C C 180.098 0.065 1 314 65 69 ALA CA C 53.785 0.021 1 315 65 69 ALA CB C 16.050 0.053 1 316 65 69 ALA N N 126.508 0.055 1 317 66 70 SER H H 8.798 0.005 1 318 66 70 SER CA C 58.347 0.000 1 319 66 70 SER CB C 62.431 0.056 1 320 66 70 SER N N 110.146 0.096 1 321 67 71 ALA H H 8.349 0.025 1 322 67 71 ALA C C 179.684 0.012 1 323 67 71 ALA CA C 52.012 0.027 1 324 67 71 ALA CB C 16.715 0.023 1 325 67 71 ALA N N 123.237 0.042 1 326 68 72 PHE H H 9.624 0.007 1 327 68 72 PHE C C 178.661 0.036 1 328 68 72 PHE CA C 60.048 0.057 1 329 68 72 PHE CB C 36.165 0.086 1 330 68 72 PHE N N 122.808 0.040 1 331 69 73 PHE H H 7.526 0.005 1 332 69 73 PHE C C 177.642 0.050 1 333 69 73 PHE CA C 59.432 0.075 1 334 69 73 PHE CB C 36.893 0.125 1 335 69 73 PHE N N 113.362 0.034 1 336 70 74 GLY H H 8.376 0.007 1 337 70 74 GLY CA C 43.423 0.040 1 338 70 74 GLY N N 113.841 0.049 1 339 71 75 MET H H 8.937 0.005 1 340 71 75 MET C C 177.109 0.000 1 341 71 75 MET CA C 54.106 0.000 1 342 71 75 MET CB C 32.563 0.000 1 343 71 75 MET N N 118.256 0.017 1 344 72 76 SER H H 6.220 0.012 1 345 72 76 SER C C 172.546 0.000 1 346 72 76 SER CA C 56.139 0.000 1 347 72 76 SER CB C 60.949 0.000 1 348 72 76 SER N N 109.229 0.064 1 349 73 77 ARG H H 9.486 0.008 1 350 73 77 ARG C C 176.276 0.038 1 351 73 77 ARG CA C 53.222 0.035 1 352 73 77 ARG CB C 25.068 0.000 1 353 73 77 ARG N N 122.979 0.062 1 354 74 78 ILE H H 9.946 0.004 1 355 74 78 ILE C C 175.623 0.041 1 356 74 78 ILE CA C 54.437 0.062 1 357 74 78 ILE CB C 36.078 0.000 1 358 74 78 ILE N N 130.879 0.033 1 359 75 79 GLY H H 8.708 0.010 1 360 75 79 GLY C C 171.501 0.064 1 361 75 79 GLY CA C 41.706 0.030 1 362 75 79 GLY N N 116.673 0.109 1 363 76 80 MET H H 8.431 0.003 1 364 76 80 MET C C 175.454 0.063 1 365 76 80 MET CA C 51.868 0.016 1 366 76 80 MET CB C 33.794 0.000 1 367 76 80 MET N N 118.837 0.027 1 368 77 81 GLU H H 9.483 0.003 1 369 77 81 GLU C C 174.269 0.061 1 370 77 81 GLU CA C 52.206 0.004 1 371 77 81 GLU CB C 30.404 0.079 1 372 77 81 GLU N N 126.299 0.031 1 373 78 82 VAL H H 8.764 0.004 1 374 78 82 VAL C C 175.972 0.080 1 375 78 82 VAL CA C 59.689 0.016 1 376 78 82 VAL CB C 30.188 0.038 1 377 78 82 VAL N N 126.424 0.043 1 378 79 83 THR H H 9.225 0.009 1 379 79 83 THR C C 174.303 0.000 1 380 79 83 THR CA C 56.376 0.000 1 381 79 83 THR CB C 66.973 0.000 1 382 79 83 THR N N 121.395 0.054 1 383 80 84 PRO C C 177.348 0.000 1 384 80 84 PRO CA C 62.585 0.000 1 385 80 84 PRO CB C 29.235 0.000 1 386 81 85 SER H H 8.094 0.005 1 387 81 85 SER C C 174.235 0.094 1 388 81 85 SER CA C 55.198 0.092 1 389 81 85 SER CB C 61.419 0.039 1 390 81 85 SER N N 109.446 0.031 1 391 82 86 GLY H H 7.923 0.004 1 392 82 86 GLY C C 171.317 0.052 1 393 82 86 GLY CA C 42.652 0.000 1 394 82 86 GLY N N 111.149 0.045 1 395 83 87 THR H H 9.015 0.004 1 396 83 87 THR C C 172.627 0.060 1 397 83 87 THR CA C 60.556 0.009 1 398 83 87 THR CB C 67.802 0.041 1 399 83 87 THR N N 119.655 0.039 1 400 84 88 TRP H H 9.427 0.004 1 401 84 88 TRP C C 174.434 0.018 1 402 84 88 TRP CA C 53.044 0.030 1 403 84 88 TRP CB C 29.560 0.099 1 404 84 88 TRP N N 126.296 0.044 1 405 85 89 LEU H H 9.530 0.016 1 406 85 89 LEU C C 176.840 0.064 1 407 85 89 LEU CA C 51.349 0.000 1 408 85 89 LEU CB C 41.763 0.013 1 409 85 89 LEU N N 126.427 0.030 1 410 86 90 THR H H 9.288 0.007 1 411 86 90 THR C C 173.504 0.095 1 412 86 90 THR CA C 57.809 0.000 1 413 86 90 THR CB C 67.536 0.028 1 414 86 90 THR N N 120.525 0.033 1 415 87 91 TYR H H 8.172 0.021 1 416 87 91 TYR C C 173.550 0.057 1 417 87 91 TYR CA C 52.564 0.042 1 418 87 91 TYR CB C 39.561 0.022 1 419 87 91 TYR N N 116.038 0.129 1 420 88 92 THR H H 8.162 0.014 1 421 88 92 THR C C 171.871 0.098 1 422 88 92 THR CA C 57.538 0.017 1 423 88 92 THR CB C 68.997 0.029 1 424 88 92 THR N N 114.304 0.049 1 425 89 93 GLY H H 7.878 0.011 1 426 89 93 GLY C C 171.306 0.034 1 427 89 93 GLY CA C 42.939 0.000 1 428 89 93 GLY N N 111.843 0.037 1 429 90 94 ALA H H 8.335 0.005 1 430 90 94 ALA C C 175.542 0.066 1 431 90 94 ALA CA C 49.023 0.009 1 432 90 94 ALA CB C 20.068 0.014 1 433 90 94 ALA N N 122.075 0.047 1 434 91 95 ILE H H 9.850 0.003 1 435 91 95 ILE C C 174.309 0.071 1 436 91 95 ILE CA C 57.818 0.002 1 437 91 95 ILE CB C 39.616 0.010 1 438 91 95 ILE N N 124.005 0.043 1 439 92 96 LYS H H 8.902 0.004 1 440 92 96 LYS C C 177.081 0.072 1 441 92 96 LYS CA C 54.421 0.006 1 442 92 96 LYS CB C 30.346 0.059 1 443 92 96 LYS N N 131.697 0.054 1 444 93 97 LEU H H 8.706 0.003 1 445 93 97 LEU C C 176.174 0.034 1 446 93 97 LEU CA C 53.722 0.072 1 447 93 97 LEU CB C 39.647 0.005 1 448 93 97 LEU N N 131.031 0.062 1 449 94 98 ASP H H 9.107 0.016 1 450 94 98 ASP C C 176.206 0.066 1 451 94 98 ASP CA C 50.666 0.022 1 452 94 98 ASP CB C 38.223 0.023 1 453 94 98 ASP N N 122.194 0.031 1 454 95 99 ASP H H 7.820 0.010 1 455 95 99 ASP C C 176.295 0.085 1 456 95 99 ASP CA C 51.584 0.036 1 457 95 99 ASP CB C 36.733 0.051 1 458 95 99 ASP N N 124.584 0.051 1 459 96 100 LYS H H 8.104 0.020 1 460 96 100 LYS C C 177.220 0.056 1 461 96 100 LYS CA C 52.682 0.023 1 462 96 100 LYS CB C 28.991 0.053 1 463 96 100 LYS N N 118.026 0.226 1 464 97 101 ASP H H 7.445 0.004 1 465 97 101 ASP C C 176.805 0.000 1 466 97 101 ASP CA C 49.676 0.000 1 467 97 101 ASP CB C 40.262 0.000 1 468 97 101 ASP N N 125.011 0.041 1 469 98 102 PRO C C 177.749 0.000 1 470 98 102 PRO CA C 62.460 0.000 1 471 98 102 PRO CB C 29.553 0.000 1 472 99 103 ASN H H 9.436 0.003 1 473 99 103 ASN C C 174.944 0.010 1 474 99 103 ASN CA C 50.575 0.029 1 475 99 103 ASN CB C 36.518 0.000 1 476 99 103 ASN N N 116.724 0.164 1 477 100 104 PHE H H 8.247 0.007 1 478 100 104 PHE C C 176.201 0.069 1 479 100 104 PHE CA C 58.640 0.007 1 480 100 104 PHE CB C 36.761 0.000 1 481 100 104 PHE N N 123.232 0.064 1 482 101 105 LYS H H 8.592 0.003 1 483 101 105 LYS C C 178.990 0.013 1 484 101 105 LYS CA C 57.200 0.022 1 485 101 105 LYS CB C 28.761 0.010 1 486 101 105 LYS N N 117.058 0.251 1 487 102 106 ASP H H 7.504 0.005 1 488 102 106 ASP C C 179.381 0.084 1 489 102 106 ASP CA C 54.294 0.023 1 490 102 106 ASP CB C 38.125 0.029 1 491 102 106 ASP N N 117.974 0.070 1 492 103 107 GLN H H 8.297 0.041 1 493 103 107 GLN C C 177.704 0.042 1 494 103 107 GLN CA C 56.590 0.090 1 495 103 107 GLN CB C 24.613 0.007 1 496 103 107 GLN N N 122.965 0.257 1 497 104 108 VAL H H 7.787 0.012 1 498 104 108 VAL C C 177.962 0.066 1 499 104 108 VAL CA C 64.685 0.076 1 500 104 108 VAL CB C 29.140 0.038 1 501 104 108 VAL N N 119.136 0.031 1 502 105 109 ILE H H 7.519 0.012 1 503 105 109 ILE C C 178.683 0.026 1 504 105 109 ILE CA C 62.540 0.060 1 505 105 109 ILE CB C 35.755 0.019 1 506 105 109 ILE N N 119.433 0.042 1 507 106 110 LEU H H 7.832 0.005 1 508 106 110 LEU C C 178.376 0.015 1 509 106 110 LEU CA C 55.398 0.039 1 510 106 110 LEU CB C 39.018 0.000 1 511 106 110 LEU N N 121.114 0.037 1 512 107 111 LEU H H 8.405 0.003 1 513 107 111 LEU C C 179.501 0.011 1 514 107 111 LEU CA C 55.970 0.000 1 515 107 111 LEU CB C 39.299 0.035 1 516 107 111 LEU N N 117.650 0.058 1 517 108 112 ASN H H 8.337 0.006 1 518 108 112 ASN C C 177.427 0.017 1 519 108 112 ASN CA C 53.287 0.069 1 520 108 112 ASN CB C 35.894 0.043 1 521 108 112 ASN N N 115.916 0.086 1 522 109 113 LYS H H 7.682 0.000 1 523 109 113 LYS C C 176.743 0.028 1 524 109 113 LYS CA C 55.742 0.064 1 525 109 113 LYS CB C 29.490 0.061 1 526 109 113 LYS N N 119.474 0.032 1 527 110 114 HIS H H 6.825 0.009 1 528 110 114 HIS C C 178.680 0.000 1 529 110 114 HIS CA C 54.850 0.000 1 530 110 114 HIS CB C 30.046 0.000 1 531 110 114 HIS N N 113.776 0.027 1 532 111 115 ILE H H 7.749 0.005 1 533 111 115 ILE C C 175.018 0.067 1 534 111 115 ILE CA C 62.513 0.068 1 535 111 115 ILE CB C 35.949 0.013 1 536 111 115 ILE N N 126.281 0.034 1 537 112 116 ASP H H 8.216 0.015 1 538 112 116 ASP C C 175.911 0.052 1 539 112 116 ASP CA C 54.186 0.000 1 540 112 116 ASP CB C 35.602 0.034 1 541 112 116 ASP N N 123.507 0.167 1 542 113 117 ALA H H 7.220 0.025 1 543 113 117 ALA C C 179.244 0.000 1 544 113 117 ALA CA C 52.464 0.000 1 545 113 117 ALA CB C 14.699 0.000 1 546 113 117 ALA N N 125.018 0.063 1 547 114 118 TYR H H 8.667 0.004 1 548 114 118 TYR C C 176.553 0.000 1 549 114 118 TYR CA C 54.908 0.000 1 550 114 118 TYR CB C 33.550 0.000 1 551 114 118 TYR N N 115.590 0.051 1 552 115 119 LYS H H 6.222 0.013 1 553 115 119 LYS C C 177.662 0.031 1 554 115 119 LYS CA C 55.929 0.049 1 555 115 119 LYS CB C 30.073 0.025 1 556 115 119 LYS N N 121.541 0.031 1 557 116 120 THR H H 7.801 0.009 1 558 116 120 THR C C 174.955 0.000 1 559 116 120 THR CA C 58.251 0.023 1 560 116 120 THR CB C 67.017 0.041 1 561 116 120 THR N N 107.279 0.048 1 562 117 121 PHE H H 7.236 0.011 1 563 117 121 PHE C C 173.767 0.000 1 564 117 121 PHE CA C 50.647 0.000 1 565 117 121 PHE CB C 33.152 0.000 1 566 117 121 PHE N N 123.746 0.037 1 stop_ save_