data_27169 ####################### # 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 27169 _BMRB_flat_file_name bmr27169.str _Entry_type original _Submission_date 2017-07-06 _Accession_date 2017-07-06 _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" 234 "13C chemical shifts" 244 "15N chemical shifts" 65 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 27176 'truncated forms of the coronavirus nsp1 protein; nsp1(13-25)' 27177 'truncated forms of the coronavirus nsp1 protein; nsp1(13-50)' stop_ _Original_release_date 2017-07-06 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 'solubility domain GB1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'solubility domain GB1' $GB1 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_GB1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GB1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MFQYKLILNGKTLKGETTTE AVDAATAEKVFKQYANDNGV DGEWTYDDATKTFTVTEGSA TMAENLYFQGLSLANAAALE HHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . PHE 3 2 GLN 4 3 TYR 5 4 LYS 6 5 LEU 7 6 ILE 8 7 LEU 9 8 ASN 10 9 GLY 11 10 LYS 12 11 THR 13 12 LEU 14 13 LYS 15 14 GLY 16 15 GLU 17 16 THR 18 17 THR 19 18 THR 20 19 GLU 21 20 ALA 22 21 VAL 23 22 ASP 24 23 ALA 25 24 ALA 26 25 THR 27 26 ALA 28 27 GLU 29 28 LYS 30 29 VAL 31 30 PHE 32 31 LYS 33 32 GLN 34 33 TYR 35 34 ALA 36 35 ASN 37 36 ASP 38 37 ASN 39 38 GLY 40 39 VAL 41 40 ASP 42 41 GLY 43 42 GLU 44 43 TRP 45 44 THR 46 45 TYR 47 46 ASP 48 47 ASP 49 48 ALA 50 49 THR 51 50 LYS 52 51 THR 53 52 PHE 54 53 THR 55 54 VAL 56 55 THR 57 56 GLU 58 57 GLY 59 58 SER 60 59 ALA 61 60 THR 62 61 MET 63 62 ALA 64 63 GLU 65 64 ASN 66 65 LEU 67 66 TYR 68 67 PHE 69 68 GLN 70 69 GLY 71 70 LEU 72 71 SER 73 72 LEU 74 73 ALA 75 74 ASN 76 75 ALA 77 76 ALA 78 77 ALA 79 78 LEU 80 79 GLU 81 80 HIS 82 81 HIS 83 82 HIS 84 83 HIS 85 84 HIS 86 85 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 $GB1 '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 $GB1 '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' $GB1 4 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_ _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 'solubility domain GB1' _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 1 1 MET HA H 4.206 0.020 1 2 1 1 MET HB2 H 2.121 0.020 2 3 1 1 MET HB3 H 2.247 0.020 2 4 1 1 MET HG2 H 2.220 0.020 2 5 1 1 MET HG3 H 2.442 0.020 2 6 1 1 MET C C 171.018 0.3 1 7 1 1 MET CA C 54.816 0.3 1 8 1 1 MET CB C 32.941 0.3 1 9 1 1 MET CG C 30.877 0.3 1 10 1 1 MET CE C 16.362 0.3 1 11 2 3 GLN H H 8.402 0.020 1 12 2 3 GLN HA H 5.016 0.020 1 13 2 3 GLN HB2 H 2.070 0.020 2 14 2 3 GLN HB3 H 2.015 0.020 2 15 2 3 GLN C C 174.963 0.3 1 16 2 3 GLN CA C 56.060 0.3 1 17 2 3 GLN CB C 30.627 0.3 1 18 2 3 GLN N N 123.720 0.3 1 19 3 4 TYR H H 9.137 0.020 1 20 3 4 TYR HA H 5.410 0.020 1 21 3 4 TYR HB2 H 2.772 0.020 2 22 3 4 TYR HB3 H 3.442 0.020 2 23 3 4 TYR C C 174.861 0.3 1 24 3 4 TYR CA C 57.284 0.3 1 25 3 4 TYR CB C 43.543 0.3 1 26 3 4 TYR CD1 C 133.604 0.3 1 27 3 4 TYR CD2 C 133.604 0.3 1 28 3 4 TYR CE1 C 118.091 0.3 1 29 3 4 TYR CE2 C 118.091 0.3 1 30 3 4 TYR N N 124.620 0.3 1 31 4 5 LYS H H 9.132 0.020 1 32 4 5 LYS HA H 5.259 0.020 1 33 4 5 LYS HB2 H 2.063 0.020 2 34 4 5 LYS HB3 H 1.925 0.020 2 35 4 5 LYS HG2 H 1.508 0.020 2 36 4 5 LYS HG3 H 1.371 0.020 2 37 4 5 LYS HE2 H 2.884 0.020 2 38 4 5 LYS HE3 H 2.804 0.020 2 39 4 5 LYS C C 172.888 0.3 1 40 4 5 LYS CA C 55.073 0.3 1 41 4 5 LYS CB C 36.158 0.3 1 42 4 5 LYS CG C 25.626 0.3 1 43 4 5 LYS CD C 29.191 0.3 1 44 4 5 LYS CE C 42.078 0.3 1 45 4 5 LYS N N 122.384 0.3 1 46 5 6 LEU H H 8.643 0.020 1 47 5 6 LEU HA H 4.987 0.020 1 48 5 6 LEU HB2 H 0.776 0.020 2 49 5 6 LEU HB3 H -1.128 0.020 2 50 5 6 LEU C C 174.688 0.3 1 51 5 6 LEU CA C 52.866 0.3 1 52 5 6 LEU CB C 42.593 0.3 1 53 5 6 LEU CD1 C 24.611 0.3 1 54 5 6 LEU CD2 C 24.610 0.3 1 55 5 6 LEU N N 126.489 0.3 1 56 6 7 ILE H H 9.116 0.020 1 57 6 7 ILE HA H 4.360 0.020 1 58 6 7 ILE HB H 1.991 0.020 1 59 6 7 ILE HG12 H 1.122 0.020 2 60 6 7 ILE HG13 H 1.434 0.020 2 61 6 7 ILE C C 174.782 0.3 1 62 6 7 ILE CA C 60.178 0.3 1 63 6 7 ILE CB C 38.209 0.3 1 64 6 7 ILE CG1 C 27.362 0.3 1 65 6 7 ILE CG2 C 17.070 0.3 1 66 6 7 ILE CD1 C 12.653 0.3 1 67 6 7 ILE N N 126.274 0.3 1 68 7 8 LEU H H 8.734 0.020 1 69 7 8 LEU HA H 4.531 0.020 1 70 7 8 LEU HB2 H 1.375 0.020 2 71 7 8 LEU HB3 H 1.470 0.020 2 72 7 8 LEU HG H 1.470 0.020 1 73 7 8 LEU C C 174.998 0.3 1 74 7 8 LEU CA C 54.638 0.3 1 75 7 8 LEU CB C 42.317 0.3 1 76 7 8 LEU CG C 25.788 0.3 1 77 7 8 LEU CD1 C 25.887 0.3 1 78 7 8 LEU CD2 C 25.890 0.3 1 79 7 8 LEU N N 125.663 0.3 1 80 8 9 ASN H H 8.874 0.020 1 81 8 9 ASN HA H 5.281 0.020 1 82 8 9 ASN HB2 H 2.996 0.020 2 83 8 9 ASN HB3 H 2.556 0.020 2 84 8 9 ASN HD21 H 7.156 0.020 1 85 8 9 ASN HD22 H 6.793 0.020 1 86 8 9 ASN C C 175.409 0.3 1 87 8 9 ASN CA C 51.258 0.3 1 88 8 9 ASN CB C 38.141 0.3 1 89 8 9 ASN N N 125.618 0.3 1 90 8 9 ASN ND2 N 111.305 0.3 1 91 9 10 GLY H H 7.981 0.020 1 92 9 10 GLY HA2 H 4.498 0.020 2 93 9 10 GLY HA3 H 4.062 0.020 2 94 9 10 GLY C C 173.480 0.3 1 95 9 10 GLY CA C 44.687 0.3 1 96 9 10 GLY N N 109.799 0.3 1 97 10 11 LYS H H 9.325 0.020 1 98 10 11 LYS HA H 4.075 0.020 1 99 10 11 LYS HD2 H 2.068 0.020 2 100 10 11 LYS HD3 H 2.205 0.020 2 101 10 11 LYS C C 178.827 0.3 1 102 10 11 LYS CA C 59.162 0.3 1 103 10 11 LYS CB C 32.558 0.3 1 104 10 11 LYS CG C 25.217 0.3 1 105 10 11 LYS CD C 31.843 0.3 1 106 10 11 LYS N N 121.268 0.3 1 107 11 12 THR H H 8.862 0.020 1 108 11 12 THR HA H 4.407 0.020 1 109 11 12 THR HB H 4.258 0.020 1 110 11 12 THR C C 173.926 0.3 1 111 11 12 THR CA C 61.945 0.3 1 112 11 12 THR CB C 69.700 0.3 1 113 11 12 THR CG2 C 21.840 0.3 1 114 11 12 THR N N 108.853 0.3 1 115 12 13 LEU H H 7.369 0.020 1 116 12 13 LEU HA H 4.482 0.020 1 117 12 13 LEU HB2 H 1.579 0.020 2 118 12 13 LEU HB3 H 1.453 0.020 2 119 12 13 LEU HG H 1.440 0.020 1 120 12 13 LEU C C 173.449 0.3 1 121 12 13 LEU CA C 55.136 0.3 1 122 12 13 LEU CB C 43.406 0.3 1 123 12 13 LEU CG C 27.336 0.3 1 124 12 13 LEU CD1 C 25.427 0.3 1 125 12 13 LEU CD2 C 24.053 0.3 1 126 12 13 LEU N N 125.102 0.3 1 127 13 14 LYS H H 8.154 0.020 1 128 13 14 LYS HA H 5.167 0.020 1 129 13 14 LYS HB2 H 1.926 0.020 2 130 13 14 LYS HB3 H 1.759 0.020 2 131 13 14 LYS C C 176.483 0.3 1 132 13 14 LYS CA C 54.001 0.3 1 133 13 14 LYS CB C 34.686 0.3 1 134 13 14 LYS CG C 25.205 0.3 1 135 13 14 LYS CE C 41.983 0.3 1 136 13 14 LYS N N 124.018 0.3 1 137 14 15 GLY H H 8.451 0.020 1 138 14 15 GLY HA2 H 4.317 0.020 2 139 14 15 GLY HA3 H 4.178 0.020 2 140 14 15 GLY C C 171.397 0.3 1 141 14 15 GLY CA C 45.135 0.3 1 142 14 15 GLY N N 109.549 0.3 1 143 15 16 GLU H H 8.432 0.020 1 144 15 16 GLU HA H 5.643 0.020 1 145 15 16 GLU HB2 H 1.950 0.020 2 146 15 16 GLU HB3 H 2.047 0.020 2 147 15 16 GLU C C 175.397 0.3 1 148 15 16 GLU CA C 54.608 0.3 1 149 15 16 GLU CB C 33.783 0.3 1 150 15 16 GLU CG C 35.869 0.3 1 151 15 16 GLU N N 118.678 0.3 1 152 16 17 THR H H 8.798 0.020 1 153 16 17 THR HA H 4.759 0.020 1 154 16 17 THR HB H 3.920 0.020 1 155 16 17 THR C C 172.065 0.3 1 156 16 17 THR CA C 60.610 0.3 1 157 16 17 THR CB C 69.465 0.3 1 158 16 17 THR CG2 C 19.092 0.3 1 159 16 17 THR N N 115.973 0.3 1 160 17 18 THR H H 8.098 0.020 1 161 17 18 THR HA H 5.846 0.020 1 162 17 18 THR HB H 4.336 0.020 1 163 17 18 THR C C 174.153 0.3 1 164 17 18 THR CA C 59.817 0.3 1 165 17 18 THR CB C 73.345 0.3 1 166 17 18 THR CG2 C 21.397 0.3 1 167 17 18 THR N N 111.868 0.3 1 168 18 19 THR H H 9.015 0.020 1 169 18 19 THR HA H 4.703 0.020 1 170 18 19 THR HB H 3.873 0.020 1 171 18 19 THR C C 170.704 0.3 1 172 18 19 THR CA C 62.366 0.3 1 173 18 19 THR CB C 70.013 0.3 1 174 18 19 THR CG2 C 19.066 0.3 1 175 18 19 THR N N 114.743 0.3 1 176 19 20 GLU H H 7.978 0.020 1 177 19 20 GLU HA H 5.198 0.020 1 178 19 20 GLU HG2 H 2.074 0.020 2 179 19 20 GLU HG3 H 2.322 0.020 2 180 19 20 GLU C C 175.880 0.3 1 181 19 20 GLU CA C 54.355 0.3 1 182 19 20 GLU CB C 30.194 0.3 1 183 19 20 GLU CG C 35.596 0.3 1 184 19 20 GLU N N 126.111 0.3 1 185 20 21 ALA H H 9.360 0.020 1 186 20 21 ALA HA H 4.974 0.020 1 187 20 21 ALA C C 177.674 0.3 1 188 20 21 ALA CA C 50.803 0.3 1 189 20 21 ALA CB C 23.693 0.3 1 190 20 21 ALA N N 127.483 0.3 1 191 21 22 VAL H H 8.527 0.020 1 192 21 22 VAL HA H 4.139 0.020 1 193 21 22 VAL HB H 2.223 0.020 1 194 21 22 VAL C C 175.118 0.3 1 195 21 22 VAL CA C 63.483 0.3 1 196 21 22 VAL CB C 31.975 0.3 1 197 21 22 VAL CG1 C 19.886 0.3 1 198 21 22 VAL CG2 C 20.884 0.3 1 199 21 22 VAL N N 115.819 0.3 1 200 22 23 ASP H H 7.363 0.020 1 201 22 23 ASP HA H 4.769 0.020 1 202 22 23 ASP HB2 H 3.018 0.020 2 203 22 23 ASP HB3 H 3.073 0.020 2 204 22 23 ASP C C 174.779 0.3 1 205 22 23 ASP CA C 52.569 0.3 1 206 22 23 ASP CB C 42.107 0.3 1 207 22 23 ASP N N 115.259 0.3 1 208 23 24 ALA H H 8.317 0.020 1 209 23 24 ALA HA H 3.344 0.020 1 210 23 24 ALA C C 179.277 0.3 1 211 23 24 ALA CA C 54.562 0.3 1 212 23 24 ALA CB C 17.414 0.3 1 213 23 24 ALA N N 121.433 0.3 1 214 24 25 ALA H H 8.080 0.020 1 215 24 25 ALA HA H 3.999 0.020 1 216 24 25 ALA C C 180.984 0.3 1 217 24 25 ALA CA C 54.724 0.3 1 218 24 25 ALA CB C 17.858 0.3 1 219 24 25 ALA N N 120.626 0.3 1 220 25 26 THR H H 8.306 0.020 1 221 25 26 THR HA H 3.730 0.020 1 222 25 26 THR HB H 4.049 0.020 1 223 25 26 THR C C 176.171 0.3 1 224 25 26 THR CA C 66.855 0.3 1 225 25 26 THR CB C 67.862 0.3 1 226 25 26 THR CG2 C 21.010 0.3 1 227 25 26 THR N N 116.439 0.3 1 228 26 27 ALA H H 7.183 0.020 1 229 26 27 ALA HA H 3.105 0.020 1 230 26 27 ALA C C 177.162 0.3 1 231 26 27 ALA CA C 54.808 0.3 1 232 26 27 ALA CB C 17.457 0.3 1 233 26 27 ALA N N 123.720 0.3 1 234 27 28 GLU H H 8.367 0.020 1 235 27 28 GLU HA H 2.648 0.020 1 236 27 28 GLU HB2 H 1.974 0.020 2 237 27 28 GLU HB3 H 1.853 0.020 2 238 27 28 GLU C C 177.383 0.3 1 239 27 28 GLU CA C 59.633 0.3 1 240 27 28 GLU CB C 29.254 0.3 1 241 27 28 GLU CG C 35.780 0.3 1 242 27 28 GLU N N 116.706 0.3 1 243 28 29 LYS H H 6.977 0.020 1 244 28 29 LYS HA H 3.750 0.020 1 245 28 29 LYS HG2 H 1.569 0.020 2 246 28 29 LYS HG3 H 1.349 0.020 2 247 28 29 LYS C C 180.075 0.3 1 248 28 29 LYS CA C 59.703 0.3 1 249 28 29 LYS CB C 32.232 0.3 1 250 28 29 LYS CG C 25.046 0.3 1 251 28 29 LYS CD C 29.247 0.3 1 252 28 29 LYS CE C 42.043 0.3 1 253 28 29 LYS N N 116.644 0.3 1 254 29 30 VAL H H 7.343 0.020 1 255 29 30 VAL HA H 3.650 0.020 1 256 29 30 VAL HB H 1.769 0.020 1 257 29 30 VAL C C 179.881 0.3 1 258 29 30 VAL CA C 65.967 0.3 1 259 29 30 VAL CB C 31.724 0.3 1 260 29 30 VAL CG1 C 20.311 0.3 1 261 29 30 VAL CG2 C 21.684 0.3 1 262 29 30 VAL N N 120.679 0.3 1 263 30 31 PHE H H 8.552 0.020 1 264 30 31 PHE HA H 4.801 0.020 1 265 30 31 PHE HB2 H 3.363 0.020 2 266 30 31 PHE HB3 H 2.871 0.020 2 267 30 31 PHE C C 178.398 0.3 1 268 30 31 PHE CA C 56.551 0.3 1 269 30 31 PHE CB C 37.357 0.3 1 270 30 31 PHE N N 120.737 0.3 1 271 31 32 LYS H H 9.131 0.020 1 272 31 32 LYS HA H 4.197 0.020 1 273 31 32 LYS HB2 H 1.694 0.020 2 274 31 32 LYS HB3 H 1.592 0.020 2 275 31 32 LYS HG2 H 0.512 0.020 2 276 31 32 LYS HG3 H 0.846 0.020 2 277 31 32 LYS HD2 H 1.142 0.020 2 278 31 32 LYS HD3 H 1.071 0.020 2 279 31 32 LYS C C 179.634 0.3 1 280 31 32 LYS CA C 59.841 0.3 1 281 31 32 LYS CB C 31.552 0.3 1 282 31 32 LYS CG C 25.795 0.3 1 283 31 32 LYS CD C 28.817 0.3 1 284 31 32 LYS N N 122.952 0.3 1 285 32 33 GLN H H 7.463 0.020 1 286 32 33 GLN HA H 4.071 0.020 1 287 32 33 GLN HB2 H 2.238 0.020 2 288 32 33 GLN HB3 H 2.282 0.020 2 289 32 33 GLN HE21 H 7.972 0.020 1 290 32 33 GLN HE22 H 6.911 0.020 1 291 32 33 GLN C C 177.104 0.3 1 292 32 33 GLN CA C 58.644 0.3 1 293 32 33 GLN CB C 28.172 0.3 1 294 32 33 GLN CG C 33.402 0.3 1 295 32 33 GLN N N 119.636 0.3 1 296 32 33 GLN NE2 N 115.404 0.3 1 297 33 34 TYR H H 8.295 0.020 1 298 33 34 TYR HA H 4.297 0.020 1 299 33 34 TYR C C 179.085 0.3 1 300 33 34 TYR CA C 61.992 0.3 1 301 33 34 TYR CB C 38.591 0.3 1 302 33 34 TYR CD1 C 132.769 0.3 1 303 33 34 TYR CD2 C 132.769 0.3 1 304 33 34 TYR CE1 C 118.300 0.3 1 305 33 34 TYR CE2 C 118.300 0.3 1 306 33 34 TYR N N 121.075 0.3 1 307 34 35 ALA H H 9.230 0.020 1 308 34 35 ALA HA H 3.842 0.020 1 309 34 35 ALA C C 179.376 0.3 1 310 34 35 ALA CA C 56.244 0.3 1 311 34 35 ALA CB C 17.872 0.3 1 312 34 35 ALA N N 122.650 0.3 1 313 35 36 ASN H H 8.272 0.020 1 314 35 36 ASN HA H 4.453 0.020 1 315 35 36 ASN HD21 H 7.648 0.020 1 316 35 36 ASN HD22 H 7.000 0.020 1 317 35 36 ASN C C 179.425 0.3 1 318 35 36 ASN CA C 57.002 0.3 1 319 35 36 ASN CB C 38.814 0.3 1 320 35 36 ASN N N 117.649 0.3 1 321 35 36 ASN ND2 N 112.308 0.3 1 322 36 37 ASP H H 8.980 0.020 1 323 36 37 ASP HA H 4.389 0.020 1 324 36 37 ASP HB2 H 2.742 0.020 2 325 36 37 ASP HB3 H 2.590 0.020 2 326 36 37 ASP C C 177.194 0.3 1 327 36 37 ASP CA C 56.892 0.3 1 328 36 37 ASP CB C 39.986 0.3 1 329 36 37 ASP N N 121.500 0.3 1 330 37 38 ASN H H 7.426 0.020 1 331 37 38 ASN HA H 4.632 0.020 1 332 37 38 ASN HB2 H 2.722 0.020 2 333 37 38 ASN HB3 H 2.131 0.020 2 334 37 38 ASN HD21 H 6.674 0.020 1 335 37 38 ASN HD22 H 6.296 0.020 1 336 37 38 ASN C C 174.058 0.3 1 337 37 38 ASN CA C 53.788 0.3 1 338 37 38 ASN CB C 39.992 0.3 1 339 37 38 ASN N N 115.437 0.3 1 340 37 38 ASN ND2 N 114.912 0.3 1 341 38 39 GLY H H 7.834 0.020 1 342 38 39 GLY C C 174.258 0.3 1 343 38 39 GLY CA C 46.890 0.3 1 344 38 39 GLY N N 108.219 0.3 1 345 39 40 VAL H H 8.155 0.020 1 346 39 40 VAL HA H 4.197 0.020 1 347 39 40 VAL HB H 1.762 0.020 1 348 39 40 VAL C C 173.756 0.3 1 349 39 40 VAL CA C 61.929 0.3 1 350 39 40 VAL CB C 33.285 0.3 1 351 39 40 VAL CG1 C 21.493 0.3 1 352 39 40 VAL CG2 C 21.689 0.3 1 353 39 40 VAL N N 120.848 0.3 1 354 40 41 ASP H H 8.519 0.020 1 355 40 41 ASP HA H 4.925 0.020 1 356 40 41 ASP HB2 H 2.627 0.020 2 357 40 41 ASP HB3 H 2.758 0.020 2 358 40 41 ASP C C 174.704 0.3 1 359 40 41 ASP CA C 52.449 0.3 1 360 40 41 ASP CB C 43.131 0.3 1 361 40 41 ASP N N 127.425 0.3 1 362 41 42 GLY H H 7.962 0.020 1 363 41 42 GLY HA2 H 4.274 0.020 2 364 41 42 GLY HA3 H 3.769 0.020 2 365 41 42 GLY C C 171.914 0.3 1 366 41 42 GLY CA C 45.474 0.3 1 367 41 42 GLY N N 107.552 0.3 1 368 42 43 GLU H H 8.075 0.020 1 369 42 43 GLU HA H 4.720 0.020 1 370 42 43 GLU HB2 H 1.992 0.020 2 371 42 43 GLU HB3 H 2.093 0.020 2 372 42 43 GLU HG2 H 2.387 0.020 2 373 42 43 GLU HG3 H 2.283 0.020 2 374 42 43 GLU C C 177.013 0.3 1 375 42 43 GLU CA C 55.535 0.3 1 376 42 43 GLU CB C 31.531 0.3 1 377 42 43 GLU CG C 36.253 0.3 1 378 42 43 GLU N N 120.710 0.3 1 379 43 44 TRP H H 9.347 0.020 1 380 43 44 TRP HA H 5.403 0.020 1 381 43 44 TRP HB2 H 3.399 0.020 2 382 43 44 TRP HB3 H 3.184 0.020 2 383 43 44 TRP HD1 H 7.610 0.020 1 384 43 44 TRP HE1 H 10.548 0.020 1 385 43 44 TRP HE3 H 7.658 0.020 1 386 43 44 TRP HZ2 H 7.385 0.020 1 387 43 44 TRP HZ3 H 6.666 0.020 1 388 43 44 TRP HH2 H 6.791 0.020 1 389 43 44 TRP C C 177.139 0.3 1 390 43 44 TRP CA C 57.911 0.3 1 391 43 44 TRP CB C 30.410 0.3 1 392 43 44 TRP CD1 C 127.181 0.3 1 393 43 44 TRP CE3 C 119.502 0.3 1 394 43 44 TRP CZ2 C 114.449 0.3 1 395 43 44 TRP CZ3 C 120.651 0.3 1 396 43 44 TRP CH2 C 123.001 0.3 1 397 43 44 TRP N N 128.178 0.3 1 398 43 44 TRP NE1 N 130.732 0.3 1 399 44 45 THR H H 9.301 0.020 1 400 44 45 THR HA H 4.866 0.020 1 401 44 45 THR HB H 4.275 0.020 1 402 44 45 THR C C 172.762 0.3 1 403 44 45 THR CA C 60.507 0.3 1 404 44 45 THR CB C 72.299 0.3 1 405 44 45 THR CG2 C 22.034 0.3 1 406 44 45 THR N N 114.734 0.3 1 407 45 46 TYR H H 8.599 0.020 1 408 45 46 TYR HA H 4.999 0.020 1 409 45 46 TYR HB2 H 2.520 0.020 2 410 45 46 TYR HB3 H 2.913 0.020 2 411 45 46 TYR C C 173.269 0.3 1 412 45 46 TYR CA C 56.949 0.3 1 413 45 46 TYR CB C 41.433 0.3 1 414 45 46 TYR N N 120.762 0.3 1 415 46 47 ASP H H 7.653 0.020 1 416 46 47 ASP HA H 4.620 0.020 1 417 46 47 ASP HB2 H 2.292 0.020 2 418 46 47 ASP HB3 H 2.628 0.020 2 419 46 47 ASP C C 174.664 0.3 1 420 46 47 ASP CA C 51.750 0.3 1 421 46 47 ASP CB C 42.998 0.3 1 422 46 47 ASP N N 128.461 0.3 1 423 47 48 ASP H H 8.619 0.020 1 424 47 48 ASP HA H 4.172 0.020 1 425 47 48 ASP HB2 H 2.866 0.020 2 426 47 48 ASP HB3 H 2.556 0.020 2 427 47 48 ASP C C 178.102 0.3 1 428 47 48 ASP CA C 56.283 0.3 1 429 47 48 ASP CB C 42.188 0.3 1 430 47 48 ASP N N 124.973 0.3 1 431 48 49 ALA H H 8.368 0.020 1 432 48 49 ALA HA H 4.142 0.020 1 433 48 49 ALA C C 179.971 0.3 1 434 48 49 ALA CA C 55.144 0.3 1 435 48 49 ALA CB C 18.233 0.3 1 436 48 49 ALA N N 119.935 0.3 1 437 49 50 THR H H 7.039 0.020 1 438 49 50 THR HA H 4.427 0.020 1 439 49 50 THR HB H 4.831 0.020 1 440 49 50 THR C C 175.364 0.3 1 441 49 50 THR CA C 60.452 0.3 1 442 49 50 THR CB C 70.395 0.3 1 443 49 50 THR CG2 C 21.158 0.3 1 444 49 50 THR N N 103.281 0.3 1 445 50 51 LYS H H 7.896 0.020 1 446 50 51 LYS HA H 4.228 0.020 1 447 50 51 LYS HB2 H 2.053 0.020 2 448 50 51 LYS HB3 H 2.105 0.020 2 449 50 51 LYS HG2 H 1.425 0.020 2 450 50 51 LYS HG3 H 1.250 0.020 2 451 50 51 LYS HD2 H 1.730 0.020 2 452 50 51 LYS HD3 H 1.447 0.020 2 453 50 51 LYS HE2 H 3.122 0.020 2 454 50 51 LYS HE3 H 2.995 0.020 2 455 50 51 LYS C C 175.110 0.3 1 456 50 51 LYS CA C 56.455 0.3 1 457 50 51 LYS CB C 29.216 0.3 1 458 50 51 LYS CG C 24.480 0.3 1 459 50 51 LYS CD C 28.298 0.3 1 460 50 51 LYS CE C 42.893 0.3 1 461 50 51 LYS N N 123.205 0.3 1 462 51 52 THR H H 7.416 0.020 1 463 51 52 THR HA H 5.539 0.020 1 464 51 52 THR HB H 3.795 0.020 1 465 51 52 THR C C 174.885 0.3 1 466 51 52 THR CA C 62.202 0.3 1 467 51 52 THR CB C 72.067 0.3 1 468 51 52 THR CG2 C 20.792 0.3 1 469 51 52 THR N N 111.165 0.3 1 470 52 53 PHE H H 10.411 0.020 1 471 52 53 PHE HA H 5.718 0.020 1 472 52 53 PHE HB2 H 3.262 0.020 2 473 52 53 PHE HB3 H 3.317 0.020 2 474 52 53 PHE C C 174.631 0.3 1 475 52 53 PHE CA C 57.150 0.3 1 476 52 53 PHE CB C 42.741 0.3 1 477 52 53 PHE CD1 C 132.246 0.3 1 478 52 53 PHE CD2 C 132.246 0.3 1 479 52 53 PHE N N 130.965 0.3 1 480 53 54 THR H H 9.145 0.020 1 481 53 54 THR HA H 5.236 0.020 1 482 53 54 THR HB H 3.859 0.020 1 483 53 54 THR C C 172.691 0.3 1 484 53 54 THR CA C 61.511 0.3 1 485 53 54 THR CB C 71.010 0.3 1 486 53 54 THR CG2 C 20.576 0.3 1 487 53 54 THR N N 117.071 0.3 1 488 54 55 VAL H H 8.232 0.020 1 489 54 55 VAL HA H 4.507 0.020 1 490 54 55 VAL HB H -0.294 0.020 1 491 54 55 VAL C C 173.318 0.3 1 492 54 55 VAL CA C 57.831 0.3 1 493 54 55 VAL CB C 32.284 0.3 1 494 54 55 VAL CG1 C 20.606 0.3 1 495 54 55 VAL CG2 C 19.669 0.3 1 496 54 55 VAL N N 123.274 0.3 1 497 55 56 THR H H 8.375 0.020 1 498 55 56 THR HA H 4.724 0.020 1 499 55 56 THR HB H 3.872 0.020 1 500 55 56 THR C C 174.567 0.3 1 501 55 56 THR CA C 60.981 0.3 1 502 55 56 THR CB C 70.496 0.3 1 503 55 56 THR CG2 C 21.202 0.3 1 504 55 56 THR N N 123.487 0.3 1 505 56 57 GLU H H 8.164 0.020 1 506 56 57 GLU HA H 4.580 0.020 1 507 56 57 GLU HB2 H 2.062 0.020 2 508 56 57 GLU HB3 H 2.206 0.020 2 509 56 57 GLU CA C 56.212 0.3 1 510 56 57 GLU CB C 31.853 0.3 1 511 56 57 GLU CG C 36.455 0.3 1 512 56 57 GLU N N 128.842 0.3 1 513 57 58 GLY H H 8.806 0.020 1 514 57 58 GLY HA2 H 3.999 0.020 2 515 57 58 GLY HA3 H 4.101 0.020 2 516 57 58 GLY C C 173.742 0.3 1 517 57 58 GLY CA C 45.270 0.3 1 518 57 58 GLY N N 112.643 0.3 1 519 58 59 SER H H 8.322 0.020 1 520 58 59 SER HA H 4.493 0.020 1 521 58 59 SER C C 174.389 0.3 1 522 58 59 SER CA C 58.038 0.3 1 523 58 59 SER CB C 63.990 0.3 1 524 58 59 SER N N 115.325 0.3 1 525 59 60 ALA H H 8.480 0.020 1 526 59 60 ALA HA H 4.431 0.020 1 527 59 60 ALA C C 177.877 0.3 1 528 59 60 ALA CA C 52.620 0.3 1 529 59 60 ALA CB C 19.295 0.3 1 530 59 60 ALA N N 125.937 0.3 1 531 60 61 THR H H 8.207 0.020 1 532 60 61 THR HA H 4.259 0.020 1 533 60 61 THR HB H 4.436 0.020 1 534 60 61 THR C C 173.995 0.3 1 535 60 61 THR CA C 61.735 0.3 1 536 60 61 THR CB C 70.190 0.3 1 537 60 61 THR N N 113.568 0.3 1 538 61 62 MET H H 8.115 0.020 1 539 61 62 MET HA H 4.357 0.020 1 540 61 62 MET CA C 56.828 0.3 1 541 61 62 MET CB C 27.410 0.3 1 542 61 62 MET CE C 16.885 0.3 1 543 61 62 MET N N 126.400 0.3 1 stop_ save_