data_27541 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Influenza A virus (2013 H7N9 strain) non-structural protein 1 effector domain ; _BMRB_accession_number 27541 _BMRB_flat_file_name bmr27541.str _Entry_type original _Submission_date 2018-07-12 _Accession_date 2018-07-12 _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 Kleinpeter Alex B. . 2 Petit Chad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "13C chemical shifts" 257 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27539 'Influenza A virus non-structural protein 1 (NS1) effector domain' stop_ _Original_release_date 2018-07-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural analyses reveal the mechanism of inhibition of influenza virus NS1 by two antiviral compounds ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30076219 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kleinpeter Alex B. . 2 Jureka Alexander S. . 3 Falahat Sally . . 4 Green Todd J. . 5 Petit Chad M. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 293 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14659 _Page_last 14668 _Year 2018 _Details . loop_ _Keyword JJ3297 NS1 'effector domain' influenza inhibitor stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NS1 effctor domain monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NS1 Effector Domain' $NS1_effector_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NS1_effector_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS1_effector_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; APRYLTDMTLEEMSRDWLML IPKQKITGSLCIRMDQAIVD KNITLKANFSVIFNRLEALI LLRAFTEEGAIVGEISPLPS LPGHTDKDVKNAIEILIGGF EANDNTVRVSETLQRFAWRS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 86 ALA 2 87 PRO 3 88 ARG 4 89 TYR 5 90 LEU 6 91 THR 7 92 ASP 8 93 MET 9 94 THR 10 95 LEU 11 96 GLU 12 97 GLU 13 98 MET 14 99 SER 15 100 ARG 16 101 ASP 17 102 TRP 18 103 LEU 19 104 MET 20 105 LEU 21 106 ILE 22 107 PRO 23 108 LYS 24 109 GLN 25 110 LYS 26 111 ILE 27 112 THR 28 113 GLY 29 114 SER 30 115 LEU 31 116 CYS 32 117 ILE 33 118 ARG 34 119 MET 35 120 ASP 36 121 GLN 37 122 ALA 38 123 ILE 39 124 VAL 40 125 ASP 41 126 LYS 42 127 ASN 43 128 ILE 44 129 THR 45 130 LEU 46 131 LYS 47 132 ALA 48 133 ASN 49 134 PHE 50 135 SER 51 136 VAL 52 137 ILE 53 138 PHE 54 139 ASN 55 140 ARG 56 141 LEU 57 142 GLU 58 143 ALA 59 144 LEU 60 145 ILE 61 146 LEU 62 147 LEU 63 148 ARG 64 149 ALA 65 150 PHE 66 151 THR 67 152 GLU 68 153 GLU 69 154 GLY 70 155 ALA 71 156 ILE 72 157 VAL 73 158 GLY 74 159 GLU 75 160 ILE 76 161 SER 77 162 PRO 78 163 LEU 79 164 PRO 80 165 SER 81 166 LEU 82 167 PRO 83 168 GLY 84 169 HIS 85 170 THR 86 171 ASP 87 172 LYS 88 173 ASP 89 174 VAL 90 175 LYS 91 176 ASN 92 177 ALA 93 178 ILE 94 179 GLU 95 180 ILE 96 181 LEU 97 182 ILE 98 183 GLY 99 184 GLY 100 185 PHE 101 186 GLU 102 187 ALA 103 188 ASN 104 189 ASP 105 190 ASN 106 191 THR 107 192 VAL 108 193 ARG 109 194 VAL 110 195 SER 111 196 GLU 112 197 THR 113 198 LEU 114 199 GLN 115 200 ARG 116 201 PHE 117 202 ALA 118 203 TRP 119 204 ARG 120 205 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $NS1_effector_domain 'Influenza A virus' 11320 Viruses . Alphainfluenzavirus 'Influenza A virus' A/Shanghai/2013/1/H7N9 NS1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $NS1_effector_domain 'recombinant technology' . Escherichia coli BL21 DE3 pET-SUMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NS1_effector_domain 0.6 mM 0.4 0.8 '[U-99% 13C; U-99% 15N]' NaCl 100 mM . . 'natural abundance' NaPO4 20 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NS1 Effector Domain' _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 88 3 ARG H H 8.386 0.020 1 2 88 3 ARG C C 174.318 0.3 1 3 88 3 ARG CA C 54.493 0.3 1 4 88 3 ARG CB C 31.011 0.3 1 5 88 3 ARG N N 120.643 0.3 1 6 89 4 TYR H H 8.307 0.020 1 7 89 4 TYR C C 174.614 0.3 1 8 89 4 TYR CA C 56.635 0.3 1 9 89 4 TYR CB C 38.794 0.3 1 10 89 4 TYR N N 119.828 0.3 1 11 90 5 LEU H H 8.763 0.020 1 12 90 5 LEU C C 174.598 0.3 1 13 90 5 LEU N N 127.251 0.3 1 14 92 7 ASP H H 8.507 0.020 1 15 92 7 ASP C C 177.681 0.3 1 16 92 7 ASP CA C 55.106 0.3 1 17 92 7 ASP CB C 42.426 0.3 1 18 92 7 ASP N N 124.262 0.3 1 19 93 8 MET H H 8.761 0.020 1 20 93 8 MET C C 177.144 0.3 1 21 93 8 MET CA C 54.460 0.3 1 22 93 8 MET CB C 36.358 0.3 1 23 93 8 MET N N 116.526 0.3 1 24 94 9 THR H H 8.886 0.020 1 25 94 9 THR C C 175.249 0.3 1 26 94 9 THR CA C 59.937 0.3 1 27 94 9 THR CB C 70.482 0.3 1 28 94 9 THR N N 112.880 0.3 1 29 95 10 LEU H H 8.598 0.020 1 30 95 10 LEU C C 180.295 0.3 1 31 95 10 LEU CA C 57.891 0.3 1 32 95 10 LEU CB C 40.101 0.3 1 33 95 10 LEU N N 120.676 0.3 1 34 96 11 GLU H H 8.406 0.020 1 35 96 11 GLU C C 178.705 0.3 1 36 96 11 GLU CA C 59.610 0.3 1 37 96 11 GLU CB C 27.777 0.3 1 38 96 11 GLU N N 120.312 0.3 1 39 97 12 GLU H H 7.696 0.020 1 40 97 12 GLU C C 178.099 0.3 1 41 97 12 GLU CA C 59.048 0.3 1 42 97 12 GLU CB C 29.921 0.3 1 43 97 12 GLU N N 119.213 0.3 1 44 98 13 MET H H 7.828 0.020 1 45 98 13 MET C C 175.729 0.3 1 46 98 13 MET CA C 57.623 0.3 1 47 98 13 MET CB C 33.274 0.3 1 48 98 13 MET N N 113.435 0.3 1 49 99 14 SER H H 7.544 0.020 1 50 99 14 SER CA C 58.045 0.3 1 51 99 14 SER CB C 64.398 0.3 1 52 99 14 SER N N 110.035 0.3 1 53 100 15 ARG H H 7.401 0.020 1 54 100 15 ARG C C 176.322 0.3 1 55 100 15 ARG CA C 57.074 0.3 1 56 100 15 ARG CB C 30.206 0.3 1 57 100 15 ARG N N 124.801 0.3 1 58 101 16 ASP H H 8.649 0.020 1 59 101 16 ASP C C 175.335 0.3 1 60 101 16 ASP CA C 53.965 0.3 1 61 101 16 ASP CB C 41.296 0.3 1 62 101 16 ASP N N 124.363 0.3 1 63 102 17 TRP H H 8.273 0.020 1 64 102 17 TRP C C 172.868 0.3 1 65 102 17 TRP CA C 55.392 0.3 1 66 102 17 TRP CB C 30.026 0.3 1 67 102 17 TRP N N 118.578 0.3 1 68 103 18 LEU H H 8.589 0.020 1 69 103 18 LEU C C 175.577 0.3 1 70 103 18 LEU CA C 53.048 0.3 1 71 103 18 LEU CB C 44.252 0.3 1 72 103 18 LEU N N 121.522 0.3 1 73 104 19 MET H H 8.163 0.020 1 74 104 19 MET C C 175.051 0.3 1 75 104 19 MET CA C 53.496 0.3 1 76 104 19 MET CB C 34.777 0.3 1 77 104 19 MET N N 119.448 0.3 1 78 105 20 LEU H H 9.692 0.020 1 79 105 20 LEU C C 178.988 0.3 1 80 105 20 LEU CA C 57.106 0.3 1 81 105 20 LEU CB C 40.481 0.3 1 82 105 20 LEU N N 127.277 0.3 1 83 106 21 ILE H H 8.634 0.020 1 84 106 21 ILE C C 172.603 0.3 1 85 106 21 ILE CA C 57.911 0.3 1 86 106 21 ILE CB C 38.127 0.3 1 87 106 21 ILE N N 118.534 0.3 1 88 108 23 LYS H H 8.214 0.020 1 89 108 23 LYS C C 174.087 0.3 1 90 108 23 LYS CA C 55.540 0.3 1 91 108 23 LYS CB C 33.849 0.3 1 92 108 23 LYS N N 123.531 0.3 1 93 109 24 GLN H H 8.649 0.020 1 94 109 24 GLN C C 174.364 0.3 1 95 109 24 GLN CA C 53.580 0.3 1 96 109 24 GLN CB C 31.873 0.3 1 97 109 24 GLN N N 125.403 0.3 1 98 110 25 LYS H H 9.319 0.020 1 99 110 25 LYS C C 173.525 0.3 1 100 110 25 LYS CA C 54.444 0.3 1 101 110 25 LYS CB C 35.607 0.3 1 102 110 25 LYS N N 126.136 0.3 1 103 111 26 ILE H H 8.649 0.020 1 104 111 26 ILE C C 176.568 0.3 1 105 111 26 ILE CA C 59.337 0.3 1 106 111 26 ILE CB C 38.308 0.3 1 107 111 26 ILE N N 124.717 0.3 1 108 112 27 THR H H 8.656 0.020 1 109 112 27 THR C C 174.035 0.3 1 110 112 27 THR CA C 59.325 0.3 1 111 112 27 THR CB C 69.087 0.3 1 112 112 27 THR N N 122.125 0.3 1 113 113 28 GLY H H 8.843 0.020 1 114 113 28 GLY C C 173.601 0.3 1 115 113 28 GLY CA C 47.019 0.3 1 116 113 28 GLY N N 117.863 0.3 1 117 115 30 LEU H H 7.910 0.020 1 118 115 30 LEU C C 173.525 0.3 1 119 115 30 LEU CA C 53.029 0.3 1 120 115 30 LEU CB C 43.899 0.3 1 121 115 30 LEU N N 119.887 0.3 1 122 116 31 CYS H H 9.054 0.020 1 123 116 31 CYS CA C 57.039 0.3 1 124 116 31 CYS CB C 27.564 0.3 1 125 116 31 CYS N N 120.566 0.3 1 126 117 32 ILE H H 9.370 0.020 1 127 117 32 ILE C C 175.016 0.3 1 128 117 32 ILE CA C 60.472 0.3 1 129 117 32 ILE CB C 39.262 0.3 1 130 117 32 ILE N N 130.245 0.3 1 131 118 33 ARG H H 9.407 0.020 1 132 118 33 ARG C C 174.626 0.3 1 133 118 33 ARG CA C 54.170 0.3 1 134 118 33 ARG CB C 33.578 0.3 1 135 118 33 ARG N N 126.044 0.3 1 136 119 34 MET H H 8.744 0.020 1 137 119 34 MET C C 172.260 0.3 1 138 119 34 MET CA C 54.389 0.3 1 139 119 34 MET CB C 35.044 0.3 1 140 119 34 MET N N 117.042 0.3 1 141 120 35 ASP H H 8.031 0.020 1 142 120 35 ASP C C 177.866 0.3 1 143 120 35 ASP CA C 52.628 0.3 1 144 120 35 ASP CB C 41.591 0.3 1 145 120 35 ASP N N 118.711 0.3 1 146 121 36 GLN H H 9.432 0.020 1 147 121 36 GLN C C 175.160 0.3 1 148 121 36 GLN CA C 56.349 0.3 1 149 121 36 GLN CB C 28.131 0.3 1 150 121 36 GLN N N 127.043 0.3 1 151 122 37 ALA H H 8.780 0.020 1 152 122 37 ALA C C 177.679 0.3 1 153 122 37 ALA CA C 52.196 0.3 1 154 122 37 ALA CB C 19.540 0.3 1 155 122 37 ALA N N 119.079 0.3 1 156 123 38 ILE H H 6.770 0.020 1 157 123 38 ILE C C 175.065 0.3 1 158 123 38 ILE CA C 58.747 0.3 1 159 123 38 ILE CB C 34.567 0.3 1 160 123 38 ILE N N 116.805 0.3 1 161 124 39 VAL H H 8.159 0.020 1 162 124 39 VAL C C 175.299 0.3 1 163 124 39 VAL CA C 59.016 0.3 1 164 124 39 VAL CB C 35.007 0.3 1 165 124 39 VAL N N 125.348 0.3 1 166 125 40 ASP H H 6.850 0.020 1 167 125 40 ASP C C 175.327 0.3 1 168 125 40 ASP CA C 55.316 0.3 1 169 125 40 ASP CB C 39.068 0.3 1 170 125 40 ASP N N 115.933 0.3 1 171 126 41 LYS H H 9.389 0.020 1 172 126 41 LYS C C 175.674 0.3 1 173 126 41 LYS CA C 53.304 0.3 1 174 126 41 LYS CB C 33.214 0.3 1 175 126 41 LYS N N 117.685 0.3 1 176 127 42 ASN H H 8.486 0.020 1 177 127 42 ASN CA C 52.327 0.3 1 178 127 42 ASN CB C 38.643 0.3 1 179 127 42 ASN N N 118.918 0.3 1 180 128 43 ILE H H 8.986 0.020 1 181 128 43 ILE C C 175.098 0.3 1 182 128 43 ILE CA C 58.754 0.3 1 183 128 43 ILE CB C 39.790 0.3 1 184 128 43 ILE N N 126.058 0.3 1 185 129 44 THR H H 9.391 0.020 1 186 129 44 THR C C 174.171 0.3 1 187 129 44 THR CA C 61.030 0.3 1 188 129 44 THR CB C 70.458 0.3 1 189 129 44 THR N N 123.809 0.3 1 190 130 45 LEU H H 8.906 0.020 1 191 130 45 LEU C C 174.132 0.3 1 192 130 45 LEU CA C 53.489 0.3 1 193 130 45 LEU CB C 40.314 0.3 1 194 130 45 LEU N N 124.910 0.3 1 195 131 46 LYS H H 8.942 0.020 1 196 131 46 LYS C C 174.737 0.3 1 197 131 46 LYS CA C 55.033 0.3 1 198 131 46 LYS CB C 36.002 0.3 1 199 131 46 LYS N N 120.954 0.3 1 200 132 47 ALA H H 10.481 0.020 1 201 132 47 ALA C C 173.360 0.3 1 202 132 47 ALA CA C 51.042 0.3 1 203 132 47 ALA CB C 24.683 0.3 1 204 132 47 ALA N N 122.818 0.3 1 205 133 48 ASN H H 8.774 0.020 1 206 133 48 ASN C C 172.265 0.3 1 207 133 48 ASN CA C 51.010 0.3 1 208 133 48 ASN N N 117.667 0.3 1 209 135 50 SER H H 9.565 0.020 1 210 135 50 SER C C 175.181 0.3 1 211 135 50 SER CA C 55.851 0.3 1 212 135 50 SER CB C 65.902 0.3 1 213 135 50 SER N N 114.680 0.3 1 214 136 51 VAL H H 8.608 0.020 1 215 136 51 VAL C C 177.445 0.3 1 216 136 51 VAL N N 118.981 0.3 1 217 137 52 ILE H H 8.679 0.020 1 218 137 52 ILE C C 174.683 0.3 1 219 137 52 ILE CA C 59.639 0.3 1 220 137 52 ILE CB C 39.862 0.3 1 221 137 52 ILE N N 123.393 0.3 1 222 138 53 PHE H H 8.853 0.020 1 223 138 53 PHE C C 175.111 0.3 1 224 138 53 PHE CA C 59.402 0.3 1 225 138 53 PHE CB C 35.838 0.3 1 226 138 53 PHE N N 124.301 0.3 1 227 140 55 ARG H H 8.253 0.020 1 228 140 55 ARG C C 174.553 0.3 1 229 140 55 ARG CA C 53.987 0.3 1 230 140 55 ARG CB C 32.528 0.3 1 231 140 55 ARG N N 117.809 0.3 1 232 141 56 LEU H H 8.565 0.020 1 233 141 56 LEU C C 174.565 0.3 1 234 141 56 LEU CA C 57.205 0.3 1 235 141 56 LEU CB C 40.737 0.3 1 236 141 56 LEU N N 122.942 0.3 1 237 147 62 LEU H H 8.574 0.020 1 238 147 62 LEU C C 175.876 0.3 1 239 147 62 LEU CA C 53.606 0.3 1 240 147 62 LEU CB C 45.042 0.3 1 241 147 62 LEU N N 127.520 0.3 1 242 148 63 ARG H H 9.525 0.020 1 243 148 63 ARG C C 171.567 0.3 1 244 148 63 ARG N N 125.019 0.3 1 245 149 64 ALA H H 7.756 0.020 1 246 149 64 ALA C C 174.791 0.3 1 247 149 64 ALA CA C 48.587 0.3 1 248 149 64 ALA CB C 20.671 0.3 1 249 149 64 ALA N N 123.927 0.3 1 250 150 65 PHE H H 8.998 0.020 1 251 150 65 PHE C C 177.588 0.3 1 252 150 65 PHE CA C 55.593 0.3 1 253 150 65 PHE CB C 42.316 0.3 1 254 150 65 PHE N N 120.954 0.3 1 255 151 66 THR H H 9.287 0.020 1 256 151 66 THR C C 177.651 0.3 1 257 151 66 THR CA C 60.427 0.3 1 258 151 66 THR CB C 70.470 0.3 1 259 151 66 THR N N 112.003 0.3 1 260 152 67 GLU H H 9.320 0.020 1 261 152 67 GLU C C 177.725 0.3 1 262 152 67 GLU CA C 58.955 0.3 1 263 152 67 GLU CB C 28.493 0.3 1 264 152 67 GLU N N 122.910 0.3 1 265 153 68 GLU H H 8.185 0.020 1 266 153 68 GLU C C 176.842 0.3 1 267 153 68 GLU CA C 56.747 0.3 1 268 153 68 GLU CB C 28.211 0.3 1 269 153 68 GLU N N 115.849 0.3 1 270 154 69 GLY H H 8.187 0.020 1 271 154 69 GLY C C 173.714 0.3 1 272 154 69 GLY CA C 44.713 0.3 1 273 154 69 GLY N N 107.910 0.3 1 274 155 70 ALA H H 7.291 0.020 1 275 155 70 ALA C C 176.698 0.3 1 276 155 70 ALA CA C 51.157 0.3 1 277 155 70 ALA CB C 18.300 0.3 1 278 155 70 ALA N N 122.543 0.3 1 279 156 71 ILE H H 8.194 0.020 1 280 156 71 ILE C C 176.378 0.3 1 281 156 71 ILE CA C 60.534 0.3 1 282 156 71 ILE CB C 36.973 0.3 1 283 156 71 ILE N N 122.619 0.3 1 284 157 72 VAL H H 8.124 0.020 1 285 157 72 VAL C C 175.002 0.3 1 286 157 72 VAL CA C 59.982 0.3 1 287 157 72 VAL CB C 33.245 0.3 1 288 157 72 VAL N N 113.749 0.3 1 289 158 73 GLY H H 6.785 0.020 1 290 158 73 GLY C C 170.912 0.3 1 291 158 73 GLY CA C 45.424 0.3 1 292 158 73 GLY N N 106.102 0.3 1 293 159 74 GLU H H 9.570 0.020 1 294 159 74 GLU C C 174.164 0.3 1 295 159 74 GLU CA C 55.320 0.3 1 296 159 74 GLU CB C 36.129 0.3 1 297 159 74 GLU N N 120.510 0.3 1 298 160 75 ILE H H 9.054 0.020 1 299 160 75 ILE C C 174.129 0.3 1 300 160 75 ILE CA C 60.353 0.3 1 301 160 75 ILE CB C 39.807 0.3 1 302 160 75 ILE N N 123.573 0.3 1 303 161 76 SER H H 9.020 0.020 1 304 161 76 SER C C 171.449 0.3 1 305 161 76 SER CA C 53.598 0.3 1 306 161 76 SER CB C 65.072 0.3 1 307 161 76 SER N N 119.429 0.3 1 308 165 80 SER H H 7.621 0.020 1 309 165 80 SER C C 172.773 0.3 1 310 165 80 SER CA C 57.031 0.3 1 311 165 80 SER CB C 64.518 0.3 1 312 165 80 SER N N 115.483 0.3 1 313 166 81 LEU H H 8.254 0.020 1 314 166 81 LEU C C 175.957 0.3 1 315 166 81 LEU CA C 52.151 0.3 1 316 166 81 LEU CB C 41.344 0.3 1 317 166 81 LEU N N 122.052 0.3 1 318 168 83 GLY H H 8.582 0.020 1 319 168 83 GLY C C 173.753 0.3 1 320 168 83 GLY CA C 44.121 0.3 1 321 168 83 GLY N N 109.820 0.3 1 322 169 84 HIS H H 7.968 0.020 1 323 169 84 HIS C C 174.647 0.3 1 324 169 84 HIS CA C 56.167 0.3 1 325 169 84 HIS CB C 29.574 0.3 1 326 169 84 HIS N N 117.254 0.3 1 327 170 85 THR H H 9.530 0.020 1 328 170 85 THR C C 176.022 0.3 1 329 170 85 THR CA C 59.317 0.3 1 330 170 85 THR CB C 72.787 0.3 1 331 170 85 THR N N 111.185 0.3 1 332 171 86 ASP H H 9.147 0.020 1 333 171 86 ASP C C 178.193 0.3 1 334 171 86 ASP CA C 56.910 0.3 1 335 171 86 ASP CB C 38.627 0.3 1 336 171 86 ASP N N 120.094 0.3 1 337 172 87 LYS H H 7.892 0.020 1 338 172 87 LYS CA C 58.466 0.3 1 339 172 87 LYS CB C 31.085 0.3 1 340 172 87 LYS N N 121.741 0.3 1 341 173 88 ASP H H 7.516 0.020 1 342 173 88 ASP C C 178.780 0.3 1 343 173 88 ASP CA C 57.035 0.3 1 344 173 88 ASP CB C 40.975 0.3 1 345 173 88 ASP N N 118.777 0.3 1 346 174 89 VAL H H 7.839 0.020 1 347 174 89 VAL CA C 66.462 0.3 1 348 174 89 VAL CB C 30.391 0.3 1 349 174 89 VAL N N 120.059 0.3 1 350 176 91 ASN H H 7.949 0.020 1 351 176 91 ASN C C 177.212 0.3 1 352 176 91 ASN CA C 55.469 0.3 1 353 176 91 ASN CB C 37.872 0.3 1 354 176 91 ASN N N 115.886 0.3 1 355 177 92 ALA H H 8.299 0.020 1 356 177 92 ALA C C 178.690 0.3 1 357 177 92 ALA CA C 54.721 0.3 1 358 177 92 ALA CB C 18.424 0.3 1 359 177 92 ALA N N 121.527 0.3 1 360 180 95 ILE H H 7.880 0.020 1 361 180 95 ILE C C 178.753 0.3 1 362 180 95 ILE CB C 36.914 0.3 1 363 180 95 ILE N N 121.081 0.3 1 364 181 96 LEU H H 8.034 0.020 1 365 181 96 LEU C C 177.678 0.3 1 366 181 96 LEU CA C 57.591 0.3 1 367 181 96 LEU CB C 41.421 0.3 1 368 181 96 LEU N N 123.046 0.3 1 369 182 97 ILE H H 9.063 0.020 1 370 182 97 ILE C C 178.415 0.3 1 371 182 97 ILE CA C 66.884 0.3 1 372 182 97 ILE CB C 37.025 0.3 1 373 182 97 ILE N N 117.449 0.3 1 374 183 98 GLY H H 8.253 0.020 1 375 183 98 GLY C C 177.400 0.3 1 376 183 98 GLY CA C 46.450 0.3 1 377 183 98 GLY N N 105.010 0.3 1 378 184 99 GLY H H 8.151 0.020 1 379 184 99 GLY C C 176.505 0.3 1 380 184 99 GLY CA C 46.386 0.3 1 381 184 99 GLY N N 109.485 0.3 1 382 186 101 GLU H H 9.528 0.020 1 383 186 101 GLU C C 180.092 0.3 1 384 186 101 GLU CA C 59.624 0.3 1 385 186 101 GLU CB C 28.327 0.3 1 386 186 101 GLU N N 123.145 0.3 1 387 187 102 ALA H H 7.846 0.020 1 388 187 102 ALA C C 177.691 0.3 1 389 187 102 ALA CA C 53.878 0.3 1 390 187 102 ALA CB C 17.064 0.3 1 391 187 102 ALA N N 121.964 0.3 1 392 188 103 ASN H H 7.067 0.020 1 393 188 103 ASN C C 172.930 0.3 1 394 188 103 ASN CA C 51.306 0.3 1 395 188 103 ASN CB C 38.148 0.3 1 396 188 103 ASN N N 116.439 0.3 1 397 189 104 ASP H H 7.817 0.020 1 398 189 104 ASP C C 175.051 0.3 1 399 189 104 ASP CA C 55.802 0.3 1 400 189 104 ASP CB C 37.863 0.3 1 401 189 104 ASP N N 111.268 0.3 1 402 190 105 ASN H H 7.322 0.020 1 403 190 105 ASN C C 175.347 0.3 1 404 190 105 ASN CA C 52.361 0.3 1 405 190 105 ASN CB C 40.316 0.3 1 406 190 105 ASN N N 112.496 0.3 1 407 191 106 THR H H 8.638 0.020 1 408 191 106 THR C C 173.754 0.3 1 409 191 106 THR CA C 61.325 0.3 1 410 191 106 THR CB C 69.603 0.3 1 411 191 106 THR N N 116.927 0.3 1 412 192 107 VAL H H 9.294 0.020 1 413 192 107 VAL C C 174.741 0.3 1 414 192 107 VAL CA C 60.441 0.3 1 415 192 107 VAL CB C 32.440 0.3 1 416 192 107 VAL N N 125.567 0.3 1 417 193 108 ARG H H 9.133 0.020 1 418 193 108 ARG C C 174.830 0.3 1 419 193 108 ARG CA C 53.353 0.3 1 420 193 108 ARG CB C 31.892 0.3 1 421 193 108 ARG N N 127.322 0.3 1 422 194 109 VAL H H 8.712 0.020 1 423 194 109 VAL C C 175.903 0.3 1 424 194 109 VAL N N 118.603 0.3 1 425 195 110 SER H H 7.890 0.020 1 426 195 110 SER CA C 57.876 0.3 1 427 195 110 SER CB C 63.897 0.3 1 428 195 110 SER N N 120.520 0.3 1 429 196 111 GLU H H 9.082 0.020 1 430 196 111 GLU C C 179.079 0.3 1 431 196 111 GLU CA C 59.310 0.3 1 432 196 111 GLU CB C 28.562 0.3 1 433 196 111 GLU N N 121.520 0.3 1 434 197 112 THR H H 8.187 0.020 1 435 197 112 THR N N 112.987 0.3 1 436 204 119 ARG H H 7.681 0.020 1 437 204 119 ARG C C 175.347 0.3 1 438 204 119 ARG CA C 55.419 0.3 1 439 204 119 ARG CB C 29.599 0.3 1 440 204 119 ARG N N 120.892 0.3 1 441 205 120 SER H H 7.860 0.020 1 442 205 120 SER C C 178.711 0.3 1 443 205 120 SER CA C 59.605 0.3 1 444 205 120 SER CB C 64.499 0.3 1 445 205 120 SER N N 122.203 0.3 1 stop_ save_