data_27176 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for truncated forms of the coronavirus nsp1 protein and its solubility domain GB1 ; _BMRB_accession_number 27176 _BMRB_flat_file_name bmr27176.str _Entry_type original _Submission_date 2017-07-13 _Accession_date 2017-07-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The data deposited here represent a study of the truncated froms of the globular domain of the nsp1 SARS coronavirus protein.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vazquez Leonardo . . 2 Almeida Marcius S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 201 "13C chemical shifts" 247 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-02 update BMRB 'update entry citation' 2017-08-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27169 'solubility domain GB1' 27177 'truncated forms of the coronavirus nsp1 protein; nsp1(13-50)' stop_ _Original_release_date 2017-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Comprehensive structural analysis of designed incomplete polypeptide chains of the replicase nonstructural protein 1 from the severe acute respiratory syndrome coronavirus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28750053 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vazquez Leonardo . . 2 Lima Luis MTR . 3 Almeida Marcius S. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 12 _Journal_issue 7 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0182132 _Page_last e0182132 _Year 2017 _Details . loop_ _Keyword coronavirus nsp1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Coronavirus nsp1 truncated proteins; nsp1(13-25)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Coronavirus nsp1 truncated proteins; nsp1(13-25)' $nsp1(13-25) stop_ _System_molecular_weight . _System_physical_state 'partially disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Virulence factor of the SARS coronavirus' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_nsp1(13-25) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nsp1(13-25) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MGHVQLSLPVLQVRDHGRAP IKVESQEHKLVPRGSFQYKL ILNGKTLKGETTTEAVDAAT AEKVFKQYANDNGVDGEWTY DDATKTFTVTESGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 VAL 5 GLN 6 LEU 7 SER 8 LEU 9 PRO 10 VAL 11 LEU 12 GLN 13 VAL 14 ARG 15 ASP 16 HIS 17 GLY 18 ARG 19 ALA 20 PRO 21 ILE 22 LYS 23 VAL 24 GLU 25 SER 26 GLN 27 GLU 28 HIS 29 LYS 30 LEU 31 VAL 32 PRO 33 ARG 34 GLY 35 SER 36 PHE 37 GLN 38 TYR 39 LYS 40 LEU 41 ILE 42 LEU 43 ASN 44 GLY 45 LYS 46 THR 47 LEU 48 LYS 49 GLY 50 GLU 51 THR 52 THR 53 THR 54 GLU 55 ALA 56 VAL 57 ASP 58 ALA 59 ALA 60 THR 61 ALA 62 GLU 63 LYS 64 VAL 65 PHE 66 LYS 67 GLN 68 TYR 69 ALA 70 ASN 71 ASP 72 ASN 73 GLY 74 VAL 75 ASP 76 GLY 77 GLU 78 TRP 79 THR 80 TYR 81 ASP 82 ASP 83 ALA 84 THR 85 LYS 86 THR 87 PHE 88 THR 89 VAL 90 THR 91 GLU 92 SER 93 GLY 94 HIS 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS 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 $nsp1(13-25) 'SARS coronavirus' 227859 Viruses . SARS coronavirus 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 $nsp1(13-25) 'recombinant technology' . Escherichia coli BL21 DE3 pET-25(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_All_samples _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 2 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' $nsp1(13-25) 2 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $All_samples save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $All_samples save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $All_samples save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $All_samples save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $All_samples save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $All_samples save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $All_samples save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $All_samples save_ ####################### # Sample conditions # ####################### save_Condition_of_all_samples _Saveframe_category sample_conditions _Details 'The condition described here were applied exactly the same for all samples deposited.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $All_samples stop_ _Sample_conditions_label $Condition_of_all_samples _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Coronavirus nsp1 truncated proteins; nsp1(13-25)' _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 HIS HA H 4.697 0.020 1 2 3 3 HIS C C 175.438 0.3 1 3 3 3 HIS CA C 56.478 0.3 1 4 3 3 HIS CB C 31.275 0.3 1 5 4 4 VAL H H 8.357 0.020 1 6 4 4 VAL HA H 4.049 0.020 1 7 4 4 VAL HB H 2.003 0.020 1 8 4 4 VAL C C 175.728 0.3 1 9 4 4 VAL CA C 62.553 0.3 1 10 4 4 VAL CB C 33.193 0.3 1 11 4 4 VAL N N 123.049 0.3 1 12 5 5 GLN H H 8.555 0.020 1 13 5 5 GLN HA H 4.350 0.020 1 14 5 5 GLN C C 175.703 0.3 1 15 5 5 GLN CA C 55.642 0.3 1 16 5 5 GLN CB C 29.764 0.3 1 17 5 5 GLN N N 125.466 0.3 1 18 6 6 LEU H H 8.431 0.020 1 19 6 6 LEU HA H 4.381 0.020 1 20 6 6 LEU C C 177.262 0.3 1 21 6 6 LEU CA C 55.208 0.3 1 22 6 6 LEU CB C 42.900 0.3 1 23 6 6 LEU N N 125.242 0.3 1 24 7 7 SER H H 8.340 0.020 1 25 7 7 SER HA H 4.476 0.020 1 26 7 7 SER C C 174.029 0.3 1 27 7 7 SER CA C 58.023 0.3 1 28 7 7 SER CB C 63.969 0.3 1 29 7 7 SER N N 117.272 0.3 1 30 8 8 LEU H H 8.252 0.020 1 31 8 8 LEU HA H 4.608 0.020 1 32 8 8 LEU CA C 53.371 0.3 1 33 8 8 LEU CB C 41.923 0.3 1 34 8 8 LEU N N 125.547 0.3 1 35 9 9 PRO HA H 4.425 0.020 1 36 9 9 PRO HB2 H 1.828 0.020 2 37 9 9 PRO HB3 H 2.245 0.020 2 38 9 9 PRO CA C 63.286 0.3 1 39 9 9 PRO CB C 32.159 0.3 1 40 10 10 VAL H H 8.207 0.020 1 41 10 10 VAL HA H 4.040 0.020 1 42 10 10 VAL HB H 2.031 0.020 1 43 10 10 VAL CA C 62.684 0.3 1 44 10 10 VAL CB C 32.799 0.3 1 45 10 10 VAL N N 120.953 0.3 1 46 11 11 LEU H H 8.320 0.020 1 47 11 11 LEU HA H 4.358 0.020 1 48 11 11 LEU CA C 55.318 0.3 1 49 11 11 LEU CB C 42.686 0.3 1 50 11 11 LEU N N 126.534 0.3 1 51 12 12 GLN H H 8.431 0.020 1 52 12 12 GLN HA H 4.358 0.020 1 53 12 12 GLN CA C 55.943 0.3 1 54 12 12 GLN CB C 29.855 0.3 1 55 12 12 GLN N N 122.428 0.3 1 56 13 13 VAL H H 8.259 0.020 1 57 13 13 VAL HA H 4.063 0.020 1 58 13 13 VAL HB H 2.023 0.020 1 59 13 13 VAL CA C 62.684 0.3 1 60 13 13 VAL CB C 32.919 0.3 1 61 13 13 VAL N N 122.637 0.3 1 62 14 14 ARG H H 8.443 0.020 1 63 14 14 ARG HA H 4.311 0.020 1 64 14 14 ARG CA C 56.213 0.3 1 65 14 14 ARG CB C 31.148 0.3 1 66 14 14 ARG N N 125.090 0.3 1 67 15 15 ASP H H 8.338 0.020 1 68 15 15 ASP HA H 4.535 0.020 1 69 15 15 ASP CA C 54.462 0.3 1 70 15 15 ASP CB C 41.471 0.3 1 71 15 15 ASP N N 121.738 0.3 1 72 16 16 HIS H H 8.339 0.020 1 73 16 16 HIS HA H 4.540 0.020 1 74 16 16 HIS C C 176.116 0.3 1 75 16 16 HIS CA C 56.709 0.3 1 76 16 16 HIS CB C 30.464 0.3 1 77 16 16 HIS N N 120.552 0.3 1 78 17 17 GLY H H 8.486 0.020 1 79 17 17 GLY C C 174.194 0.3 1 80 17 17 GLY CA C 45.581 0.3 1 81 17 17 GLY N N 109.841 0.3 1 82 18 18 ARG H H 8.149 0.020 1 83 18 18 ARG HA H 4.336 0.020 1 84 18 18 ARG C C 175.063 0.3 1 85 18 18 ARG CA C 55.822 0.3 1 86 18 18 ARG CB C 31.136 0.3 1 87 18 18 ARG N N 120.745 0.3 1 88 19 19 ALA H H 8.339 0.020 1 89 19 19 ALA HA H 4.561 0.020 1 90 19 19 ALA CA C 50.679 0.3 1 91 19 19 ALA CB C 18.332 0.3 1 92 19 19 ALA N N 127.067 0.3 1 93 20 20 PRO HA H 4.432 0.020 1 94 20 20 PRO C C 176.856 0.3 1 95 20 20 PRO CA C 63.030 0.3 1 96 20 20 PRO CB C 32.230 0.3 1 97 21 21 ILE H H 8.210 0.020 1 98 21 21 ILE HA H 4.089 0.020 1 99 21 21 ILE HB H 1.783 0.020 1 100 21 21 ILE C C 176.212 0.3 1 101 21 21 ILE CA C 61.206 0.3 1 102 21 21 ILE CB C 39.114 0.3 1 103 21 21 ILE N N 121.500 0.3 1 104 22 22 LYS H H 8.384 0.020 1 105 22 22 LYS HA H 4.368 0.020 1 106 22 22 LYS C C 176.240 0.3 1 107 22 22 LYS CA C 56.143 0.3 1 108 22 22 LYS CB C 33.377 0.3 1 109 22 22 LYS N N 126.489 0.3 1 110 23 23 VAL H H 8.313 0.020 1 111 23 23 VAL HA H 4.083 0.020 1 112 23 23 VAL HB H 2.023 0.020 1 113 23 23 VAL C C 176.280 0.3 1 114 23 23 VAL CA C 62.386 0.3 1 115 23 23 VAL CB C 33.110 0.3 1 116 23 23 VAL N N 123.548 0.3 1 117 24 24 GLU H H 8.633 0.020 1 118 24 24 GLU HA H 4.329 0.020 1 119 24 24 GLU C C 176.553 0.3 1 120 24 24 GLU CA C 56.639 0.3 1 121 24 24 GLU CB C 30.704 0.3 1 122 24 24 GLU N N 125.622 0.3 1 123 25 25 SER H H 8.434 0.020 1 124 25 25 SER HA H 4.423 0.020 1 125 25 25 SER C C 174.889 0.3 1 126 25 25 SER CA C 58.458 0.3 1 127 25 25 SER CB C 63.990 0.3 1 128 25 25 SER N N 117.417 0.3 1 129 26 26 GLN H H 8.523 0.020 1 130 26 26 GLN HA H 4.323 0.020 1 131 26 26 GLN C C 176.179 0.3 1 132 26 26 GLN CA C 56.028 0.3 1 133 26 26 GLN CB C 29.581 0.3 1 134 26 26 GLN N N 122.590 0.3 1 135 27 27 GLU H H 8.391 0.020 1 136 27 27 GLU HA H 4.158 0.020 1 137 27 27 GLU HB2 H 2.163 0.020 2 138 27 27 GLU HB3 H 1.883 0.020 2 139 27 27 GLU CA C 57.151 0.3 1 140 27 27 GLU N N 121.653 0.3 1 141 28 28 HIS HA H 4.613 0.020 1 142 28 28 HIS C C 175.212 0.3 1 143 28 28 HIS CA C 56.163 0.3 1 144 28 28 HIS CB C 30.546 0.3 1 145 29 29 LYS H H 8.157 0.020 1 146 29 29 LYS HA H 4.274 0.020 1 147 29 29 LYS C C 176.254 0.3 1 148 29 29 LYS CA C 56.327 0.3 1 149 29 29 LYS CB C 33.285 0.3 1 150 29 29 LYS N N 122.693 0.3 1 151 30 30 LEU H H 8.274 0.020 1 152 30 30 LEU HA H 4.350 0.020 1 153 30 30 LEU C C 177.065 0.3 1 154 30 30 LEU CA C 55.116 0.3 1 155 30 30 LEU CB C 42.443 0.3 1 156 30 30 LEU N N 123.717 0.3 1 157 31 31 VAL H H 8.149 0.020 1 158 31 31 VAL HA H 4.379 0.020 1 159 31 31 VAL HB H 2.043 0.020 1 160 31 31 VAL CA C 59.906 0.3 1 161 31 31 VAL N N 123.703 0.3 1 162 32 32 PRO HA H 4.377 0.020 1 163 32 32 PRO C C 176.899 0.3 1 164 32 32 PRO CA C 63.208 0.3 1 165 32 32 PRO CB C 32.360 0.3 1 166 33 33 ARG H H 8.448 0.020 1 167 33 33 ARG HA H 4.271 0.020 1 168 33 33 ARG C C 176.910 0.3 1 169 33 33 ARG CA C 56.471 0.3 1 170 33 33 ARG CB C 31.165 0.3 1 171 33 33 ARG N N 122.072 0.3 1 172 34 34 GLY H H 8.428 0.020 1 173 34 34 GLY C C 172.947 0.3 1 174 34 34 GLY CA C 45.194 0.3 1 175 34 34 GLY N N 110.774 0.3 1 176 35 35 SER H H 7.621 0.020 1 177 35 35 SER HA H 4.402 0.020 1 178 35 35 SER C C 172.774 0.3 1 179 35 35 SER CA C 57.843 0.3 1 180 35 35 SER CB C 64.926 0.3 1 181 35 35 SER N N 113.730 0.3 1 182 36 36 PHE H H 8.531 0.020 1 183 36 36 PHE HA H 4.784 0.020 1 184 36 36 PHE C C 173.729 0.3 1 185 36 36 PHE CA C 56.628 0.3 1 186 36 36 PHE N N 120.073 0.3 1 187 37 37 GLN H H 8.285 0.020 1 188 37 37 GLN HA H 4.946 0.020 1 189 37 37 GLN C C 175.519 0.3 1 190 37 37 GLN CA C 55.706 0.3 1 191 37 37 GLN CB C 30.643 0.3 1 192 37 37 GLN N N 119.442 0.3 1 193 38 38 TYR H H 9.267 0.020 1 194 38 38 TYR HA H 5.389 0.020 1 195 38 38 TYR C C 175.139 0.3 1 196 38 38 TYR CA C 57.580 0.3 1 197 38 38 TYR CB C 43.207 0.3 1 198 38 38 TYR N N 125.847 0.3 1 199 39 39 LYS H H 9.084 0.020 1 200 39 39 LYS HA H 5.234 0.020 1 201 39 39 LYS C C 173.016 0.3 1 202 39 39 LYS CA C 55.276 0.3 1 203 39 39 LYS CB C 36.227 0.3 1 204 39 39 LYS N N 122.820 0.3 1 205 40 40 LEU H H 8.630 0.020 1 206 40 40 LEU HA H 4.921 0.020 1 207 40 40 LEU HG H 0.746 0.020 1 208 40 40 LEU C C 174.685 0.3 1 209 40 40 LEU CA C 52.848 0.3 1 210 40 40 LEU CB C 43.006 0.3 1 211 40 40 LEU N N 126.817 0.3 1 212 41 41 ILE H H 9.048 0.020 1 213 41 41 ILE HA H 4.314 0.020 1 214 41 41 ILE HB H 1.911 0.020 1 215 41 41 ILE C C 174.798 0.3 1 216 41 41 ILE CA C 60.401 0.3 1 217 41 41 ILE CB C 38.502 0.3 1 218 41 41 ILE N N 126.684 0.3 1 219 42 42 LEU H H 8.708 0.020 1 220 42 42 LEU HA H 4.494 0.020 1 221 42 42 LEU C C 175.082 0.3 1 222 42 42 LEU CA C 54.599 0.3 1 223 42 42 LEU CB C 42.620 0.3 1 224 42 42 LEU N N 126.004 0.3 1 225 43 43 ASN H H 8.805 0.020 1 226 43 43 ASN HA H 5.174 0.020 1 227 43 43 ASN C C 175.189 0.3 1 228 43 43 ASN CA C 51.365 0.3 1 229 43 43 ASN CB C 38.458 0.3 1 230 43 43 ASN N N 125.689 0.3 1 231 44 44 GLY H H 7.889 0.020 1 232 44 44 GLY HA2 H 4.420 0.020 2 233 44 44 GLY HA3 H 4.002 0.020 2 234 44 44 GLY C C 173.576 0.3 1 235 44 44 GLY CA C 44.761 0.3 1 236 44 44 GLY N N 109.888 0.3 1 237 45 45 LYS H H 9.246 0.020 1 238 45 45 LYS HA H 3.958 0.020 1 239 45 45 LYS C C 178.641 0.3 1 240 45 45 LYS CA C 59.357 0.3 1 241 45 45 LYS CB C 32.878 0.3 1 242 45 45 LYS N N 121.479 0.3 1 243 46 46 THR H H 8.816 0.020 1 244 46 46 THR HA H 4.357 0.020 1 245 46 46 THR HB H 4.211 0.020 1 246 46 46 THR C C 174.022 0.3 1 247 46 46 THR CA C 62.216 0.3 1 248 46 46 THR CB C 69.922 0.3 1 249 46 46 THR N N 109.213 0.3 1 250 47 47 LEU H H 7.343 0.020 1 251 47 47 LEU HA H 4.395 0.020 1 252 47 47 LEU C C 173.621 0.3 1 253 47 47 LEU CA C 55.289 0.3 1 254 47 47 LEU CB C 43.880 0.3 1 255 47 47 LEU N N 125.137 0.3 1 256 48 48 LYS H H 8.141 0.020 1 257 48 48 LYS HA H 5.093 0.020 1 258 48 48 LYS C C 176.311 0.3 1 259 48 48 LYS CA C 54.230 0.3 1 260 48 48 LYS CB C 35.149 0.3 1 261 48 48 LYS N N 124.147 0.3 1 262 49 49 GLY H H 8.396 0.020 1 263 49 49 GLY C C 171.441 0.3 1 264 49 49 GLY CA C 45.276 0.3 1 265 49 49 GLY N N 109.894 0.3 1 266 50 50 GLU H H 8.419 0.020 1 267 50 50 GLU HA H 5.616 0.020 1 268 50 50 GLU C C 175.408 0.3 1 269 50 50 GLU CA C 54.714 0.3 1 270 50 50 GLU CB C 34.184 0.3 1 271 50 50 GLU N N 119.073 0.3 1 272 51 51 THR H H 8.757 0.020 1 273 51 51 THR HA H 4.749 0.020 1 274 51 51 THR C C 172.192 0.3 1 275 51 51 THR CA C 60.697 0.3 1 276 51 51 THR CB C 69.802 0.3 1 277 51 51 THR N N 116.322 0.3 1 278 52 52 THR H H 8.097 0.020 1 279 52 52 THR HA H 5.850 0.020 1 280 52 52 THR C C 174.208 0.3 1 281 52 52 THR CA C 60.049 0.3 1 282 52 52 THR CB C 73.713 0.3 1 283 52 52 THR N N 112.230 0.3 1 284 53 53 THR H H 8.985 0.020 1 285 53 53 THR HA H 4.679 0.020 1 286 53 53 THR C C 171.232 0.3 1 287 53 53 THR CA C 62.533 0.3 1 288 53 53 THR CB C 70.227 0.3 1 289 53 53 THR N N 114.956 0.3 1 290 54 54 GLU H H 8.030 0.020 1 291 54 54 GLU HA H 5.546 0.020 1 292 54 54 GLU HB2 H 2.163 0.020 2 293 54 54 GLU HB3 H 1.923 0.020 2 294 54 54 GLU C C 176.354 0.3 1 295 54 54 GLU CA C 55.009 0.3 1 296 54 54 GLU CB C 31.235 0.3 1 297 54 54 GLU N N 125.137 0.3 1 298 55 55 ALA H H 9.414 0.020 1 299 55 55 ALA HA H 4.964 0.020 1 300 55 55 ALA C C 177.399 0.3 1 301 55 55 ALA CA C 51.256 0.3 1 302 55 55 ALA CB C 23.760 0.3 1 303 55 55 ALA N N 125.676 0.3 1 304 56 56 VAL H H 8.451 0.020 1 305 56 56 VAL HA H 4.384 0.020 1 306 56 56 VAL C C 174.946 0.3 1 307 56 56 VAL CA C 63.386 0.3 1 308 56 56 VAL CB C 32.458 0.3 1 309 56 56 VAL N N 114.485 0.3 1 310 57 57 ASP H H 7.389 0.020 1 311 57 57 ASP HA H 4.775 0.020 1 312 57 57 ASP C C 174.912 0.3 1 313 57 57 ASP CA C 52.911 0.3 1 314 57 57 ASP N N 114.705 0.3 1 315 58 58 ALA H H 8.300 0.020 1 316 58 58 ALA HA H 3.446 0.020 1 317 58 58 ALA C C 179.397 0.3 1 318 58 58 ALA CA C 54.709 0.3 1 319 58 58 ALA CB C 17.764 0.3 1 320 58 58 ALA N N 121.465 0.3 1 321 59 59 ALA H H 8.091 0.020 1 322 59 59 ALA HA H 3.951 0.020 1 323 59 59 ALA C C 181.042 0.3 1 324 59 59 ALA CA C 54.932 0.3 1 325 59 59 ALA CB C 18.157 0.3 1 326 59 59 ALA N N 120.805 0.3 1 327 60 60 THR H H 8.302 0.020 1 328 60 60 THR HA H 3.695 0.020 1 329 60 60 THR C C 176.275 0.3 1 330 60 60 THR CA C 67.091 0.3 1 331 60 60 THR CB C 68.180 0.3 1 332 60 60 THR N N 116.802 0.3 1 333 61 61 ALA H H 7.058 0.020 1 334 61 61 ALA HA H 3.098 0.020 1 335 61 61 ALA C C 177.287 0.3 1 336 61 61 ALA CA C 55.047 0.3 1 337 61 61 ALA CB C 17.669 0.3 1 338 61 61 ALA N N 123.942 0.3 1 339 62 62 GLU H H 8.416 0.020 1 340 62 62 GLU HA H 2.631 0.020 1 341 62 62 GLU C C 177.467 0.3 1 342 62 62 GLU CA C 59.810 0.3 1 343 62 62 GLU CB C 29.521 0.3 1 344 62 62 GLU N N 117.086 0.3 1 345 63 63 LYS H H 6.982 0.020 1 346 63 63 LYS HA H 3.722 0.020 1 347 63 63 LYS C C 180.136 0.3 1 348 63 63 LYS CA C 59.899 0.3 1 349 63 63 LYS CB C 32.584 0.3 1 350 63 63 LYS N N 116.966 0.3 1 351 64 64 VAL H H 7.264 0.020 1 352 64 64 VAL HA H 3.608 0.020 1 353 64 64 VAL HB H 1.743 0.020 1 354 64 64 VAL C C 179.893 0.3 1 355 64 64 VAL CA C 66.162 0.3 1 356 64 64 VAL CB C 32.116 0.3 1 357 64 64 VAL N N 120.776 0.3 1 358 65 65 PHE H H 8.456 0.020 1 359 65 65 PHE HA H 4.755 0.020 1 360 65 65 PHE C C 178.472 0.3 1 361 65 65 PHE CA C 56.734 0.3 1 362 65 65 PHE CB C 37.660 0.3 1 363 65 65 PHE N N 120.847 0.3 1 364 66 66 LYS H H 9.157 0.020 1 365 66 66 LYS HA H 4.148 0.020 1 366 66 66 LYS C C 179.695 0.3 1 367 66 66 LYS CA C 59.989 0.3 1 368 66 66 LYS CB C 31.890 0.3 1 369 66 66 LYS N N 123.063 0.3 1 370 67 67 GLN H H 7.459 0.020 1 371 67 67 GLN HA H 4.041 0.020 1 372 67 67 GLN CA C 58.879 0.3 1 373 67 67 GLN N N 120.015 0.3 1 374 68 68 TYR HA H 4.756 0.020 1 375 68 68 TYR C C 178.472 0.3 1 376 68 68 TYR CA C 56.722 0.3 1 377 68 68 TYR CB C 37.660 0.3 1 378 69 69 ALA H H 9.163 0.020 1 379 69 69 ALA HA H 3.772 0.020 1 380 69 69 ALA C C 179.440 0.3 1 381 69 69 ALA CA C 56.420 0.3 1 382 69 69 ALA CB C 18.056 0.3 1 383 69 69 ALA N N 122.950 0.3 1 384 70 70 ASN H H 8.266 0.020 1 385 70 70 ASN HA H 4.431 0.020 1 386 70 70 ASN C C 179.503 0.3 1 387 70 70 ASN CA C 57.091 0.3 1 388 70 70 ASN CB C 39.119 0.3 1 389 70 70 ASN N N 117.912 0.3 1 390 71 71 ASP H H 8.934 0.020 1 391 71 71 ASP HA H 4.353 0.020 1 392 71 71 ASP C C 177.243 0.3 1 393 71 71 ASP CA C 57.116 0.3 1 394 71 71 ASP CB C 40.259 0.3 1 395 71 71 ASP N N 121.755 0.3 1 396 72 72 ASN H H 7.370 0.020 1 397 72 72 ASN HA H 4.600 0.020 1 398 72 72 ASN C C 174.150 0.3 1 399 72 72 ASN CA C 53.910 0.3 1 400 72 72 ASN CB C 40.261 0.3 1 401 72 72 ASN N N 115.533 0.3 1 402 73 73 GLY H H 7.781 0.020 1 403 73 73 GLY C C 174.314 0.3 1 404 73 73 GLY CA C 47.059 0.3 1 405 73 73 GLY N N 108.598 0.3 1 406 74 74 VAL H H 8.128 0.020 1 407 74 74 VAL HA H 4.138 0.020 1 408 74 74 VAL HB H 1.743 0.020 1 409 74 74 VAL C C 173.972 0.3 1 410 74 74 VAL CA C 62.151 0.3 1 411 74 74 VAL CB C 33.468 0.3 1 412 74 74 VAL N N 121.024 0.3 1 413 75 75 ASP H H 8.537 0.020 1 414 75 75 ASP HA H 4.897 0.020 1 415 75 75 ASP C C 174.858 0.3 1 416 75 75 ASP CA C 52.631 0.3 1 417 75 75 ASP CB C 43.422 0.3 1 418 75 75 ASP N N 128.008 0.3 1 419 76 76 GLY H H 7.971 0.020 1 420 76 76 GLY HA2 H 4.233 0.020 2 421 76 76 GLY HA3 H 3.723 0.020 2 422 76 76 GLY C C 171.894 0.3 1 423 76 76 GLY CA C 45.673 0.3 1 424 76 76 GLY N N 108.126 0.3 1 425 77 77 GLU H H 8.056 0.020 1 426 77 77 GLU HA H 4.695 0.020 1 427 77 77 GLU HB2 H 2.302 0.020 2 428 77 77 GLU HB3 H 1.983 0.020 2 429 77 77 GLU C C 177.064 0.3 1 430 77 77 GLU CA C 55.686 0.3 1 431 77 77 GLU CB C 31.789 0.3 1 432 77 77 GLU N N 120.632 0.3 1 433 78 78 TRP H H 9.352 0.020 1 434 78 78 TRP HA H 5.387 0.020 1 435 78 78 TRP C C 177.193 0.3 1 436 78 78 TRP CA C 57.973 0.3 1 437 78 78 TRP CB C 30.798 0.3 1 438 78 78 TRP N N 128.340 0.3 1 439 79 79 THR H H 9.260 0.020 1 440 79 79 THR HA H 4.839 0.020 1 441 79 79 THR C C 172.860 0.3 1 442 79 79 THR CA C 60.690 0.3 1 443 79 79 THR CB C 72.609 0.3 1 444 79 79 THR N N 114.855 0.3 1 445 80 80 TYR H H 8.583 0.020 1 446 80 80 TYR HA H 4.970 0.020 1 447 80 80 TYR C C 173.332 0.3 1 448 80 80 TYR CA C 57.073 0.3 1 449 80 80 TYR CB C 41.835 0.3 1 450 80 80 TYR N N 120.968 0.3 1 451 81 81 ASP H H 7.671 0.020 1 452 81 81 ASP HA H 4.580 0.020 1 453 81 81 ASP C C 174.612 0.3 1 454 81 81 ASP CA C 51.991 0.3 1 455 81 81 ASP N N 128.773 0.3 1 456 82 82 ASP H H 8.505 0.020 1 457 82 82 ASP HA H 4.334 0.020 1 458 82 82 ASP HB2 H 2.342 0.020 2 459 82 82 ASP HB3 H 2.003 0.020 2 460 82 82 ASP C C 178.294 0.3 1 461 82 82 ASP CA C 56.419 0.3 1 462 82 82 ASP CB C 42.157 0.3 1 463 82 82 ASP N N 125.127 0.3 1 464 83 83 ALA H H 8.277 0.020 1 465 83 83 ALA HA H 4.051 0.020 1 466 83 83 ALA C C 179.832 0.3 1 467 83 83 ALA CA C 55.218 0.3 1 468 83 83 ALA CB C 18.584 0.3 1 469 83 83 ALA N N 120.369 0.3 1 470 84 84 THR H H 6.952 0.020 1 471 84 84 THR HA H 4.373 0.020 1 472 84 84 THR C C 175.209 0.3 1 473 84 84 THR CA C 60.488 0.3 1 474 84 84 THR CB C 70.438 0.3 1 475 84 84 THR N N 103.435 0.3 1 476 85 85 LYS H H 7.808 0.020 1 477 85 85 LYS HA H 4.081 0.020 1 478 85 85 LYS C C 174.985 0.3 1 479 85 85 LYS CA C 57.614 0.3 1 480 85 85 LYS CB C 30.483 0.3 1 481 85 85 LYS N N 124.060 0.3 1 482 86 86 THR H H 7.339 0.020 1 483 86 86 THR HA H 5.492 0.020 1 484 86 86 THR HB H 3.739 0.020 1 485 86 86 THR C C 174.953 0.3 1 486 86 86 THR CA C 62.407 0.3 1 487 86 86 THR CB C 72.293 0.3 1 488 86 86 THR N N 111.234 0.3 1 489 87 87 PHE H H 10.425 0.020 1 490 87 87 PHE HA H 5.686 0.020 1 491 87 87 PHE C C 174.777 0.3 1 492 87 87 PHE CA C 57.328 0.3 1 493 87 87 PHE CB C 43.127 0.3 1 494 87 87 PHE N N 131.294 0.3 1 495 88 88 THR H H 9.074 0.020 1 496 88 88 THR HA H 5.188 0.020 1 497 88 88 THR HB H 3.819 0.020 1 498 88 88 THR CA C 61.630 0.3 1 499 88 88 THR CB C 71.404 0.3 1 500 88 88 THR N N 117.090 0.3 1 501 89 89 VAL H H 8.240 0.020 1 502 89 89 VAL CA C 58.501 0.3 1 503 89 89 VAL CB C 32.739 0.3 1 504 89 89 VAL N N 123.473 0.3 1 505 90 90 THR H H 8.347 0.020 1 506 90 90 THR HA H 4.697 0.020 1 507 90 90 THR HB H 3.807 0.020 1 508 90 90 THR C C 174.709 0.3 1 509 90 90 THR CA C 61.057 0.3 1 510 90 90 THR CB C 70.804 0.3 1 511 90 90 THR N N 123.611 0.3 1 512 91 91 GLU H H 8.205 0.020 1 513 91 91 GLU HA H 4.536 0.020 1 514 91 91 GLU HB2 H 2.402 0.020 2 515 91 91 GLU HB3 H 2.083 0.020 2 516 91 91 GLU C C 175.796 0.3 1 517 91 91 GLU CA C 56.373 0.3 1 518 91 91 GLU CB C 31.946 0.3 1 519 91 91 GLU N N 129.061 0.3 1 520 92 92 SER H H 8.798 0.020 1 521 92 92 SER HA H 4.436 0.020 1 522 92 92 SER C C 175.143 0.3 1 523 92 92 SER CA C 58.860 0.3 1 524 92 92 SER CB C 64.020 0.3 1 525 92 92 SER N N 119.945 0.3 1 526 93 93 GLY H H 8.631 0.020 1 527 93 93 GLY HA2 H 3.939 0.020 2 528 93 93 GLY HA3 H 3.858 0.020 2 529 93 93 GLY CA C 45.377 0.3 1 530 93 93 GLY N N 111.256 0.3 1 531 94 94 HIS H H 8.165 0.020 1 532 94 94 HIS CA C 56.810 0.3 1 533 94 94 HIS CB C 30.651 0.3 1 534 94 94 HIS N N 119.239 0.3 1 stop_ save_