data_27231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments of the full length Dengue Virus NS4A protein in micelles ; _BMRB_accession_number 27231 _BMRB_flat_file_name bmr27231.str _Entry_type original _Submission_date 2017-08-23 _Accession_date 2017-08-23 _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 Li Yan . . 2 Lee 'Michelle Yueqi' . . 3 Kang CongBao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 321 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-16 update author 'update assignments and entry citation' 2017-11-03 original author 'original release' stop_ _Original_release_date 2017-08-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Secondary structure and membrane topology of dengue virus NS4A protein in micelles ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29055659 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yan . . 2 Lee 'Michelle Yueqi' . . 3 Loh 'Ying Ru' . . 4 Kang CongBao . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume S0005-2736 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30334 _Page_last 30336 _Year 2017 _Details . loop_ _Keyword NMR NS4A 'dengue virus' 'membrane protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'full length Dengue NS4A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'full length Dengue NS4A' $full_length_Dengue_NS4A 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_full_length_Dengue_NS4A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common full_length_Dengue_NS4A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MSITLDILTEIASLPTYLSS RAKLALDNIVMLHTTERGGR AYQHALNELPESLETLMLVA LLGAMTAGIFLFFMQGKGIG KLSMGLITIAVASGLLWVAE IQPQWIAASIILEFFLMVLL IPEPEKQRLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 SER 3 2 ILE 4 3 THR 5 4 LEU 6 5 ASP 7 6 ILE 8 7 LEU 9 8 THR 10 9 GLU 11 10 ILE 12 11 ALA 13 12 SER 14 13 LEU 15 14 PRO 16 15 THR 17 16 TYR 18 17 LEU 19 18 SER 20 19 SER 21 20 ARG 22 21 ALA 23 22 LYS 24 23 LEU 25 24 ALA 26 25 LEU 27 26 ASP 28 27 ASN 29 28 ILE 30 29 VAL 31 30 MET 32 31 LEU 33 32 HIS 34 33 THR 35 34 THR 36 35 GLU 37 36 ARG 38 37 GLY 39 38 GLY 40 39 ARG 41 40 ALA 42 41 TYR 43 42 GLN 44 43 HIS 45 44 ALA 46 45 LEU 47 46 ASN 48 47 GLU 49 48 LEU 50 49 PRO 51 50 GLU 52 51 SER 53 52 LEU 54 53 GLU 55 54 THR 56 55 LEU 57 56 MET 58 57 LEU 59 58 VAL 60 59 ALA 61 60 LEU 62 61 LEU 63 62 GLY 64 63 ALA 65 64 MET 66 65 THR 67 66 ALA 68 67 GLY 69 68 ILE 70 69 PHE 71 70 LEU 72 71 PHE 73 72 PHE 74 73 MET 75 74 GLN 76 75 GLY 77 76 LYS 78 77 GLY 79 78 ILE 80 79 GLY 81 80 LYS 82 81 LEU 83 82 SER 84 83 MET 85 84 GLY 86 85 LEU 87 86 ILE 88 87 THR 89 88 ILE 90 89 ALA 91 90 VAL 92 91 ALA 93 92 SER 94 93 GLY 95 94 LEU 96 95 LEU 97 96 TRP 98 97 VAL 99 98 ALA 100 99 GLU 101 100 ILE 102 101 GLN 103 102 PRO 104 103 GLN 105 104 TRP 106 105 ILE 107 106 ALA 108 107 ALA 109 108 SER 110 109 ILE 111 110 ILE 112 111 LEU 113 112 GLU 114 113 PHE 115 114 PHE 116 115 LEU 117 116 MET 118 117 VAL 119 118 LEU 120 119 LEU 121 120 ILE 122 121 PRO 123 122 GLU 124 123 PRO 125 124 GLU 126 125 LYS 127 126 GLN 128 127 ARG 129 128 LEU 130 129 GLU 131 130 HIS 132 131 HIS 133 132 HIS 134 133 HIS 135 134 HIS 136 135 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 $full_length_Dengue_NS4A 'Dengue Virus' 12637 Viruses . Dengue Virus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $full_length_Dengue_NS4A 'recombinant technology' . Escherichia coli . pET29b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $full_length_Dengue_NS4A 0.5 mM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 20 mM 'natural abundance' DPC 200 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 70 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 90 . mM pH 6.5 . pH pressure 1 . atm temperature 313 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal indirect . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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 $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D 1H-15N NOESY' 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 'full length Dengue NS4A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 3 ILE C C 175.748 0.300 1 2 2 3 ILE CA C 61.836 0.300 1 3 2 3 ILE CB C 37.225 0.300 1 4 3 4 THR H H 7.761 0.020 1 5 3 4 THR C C 175.208 0.300 1 6 3 4 THR CA C 62.953 0.300 1 7 3 4 THR CB C 69.026 0.300 1 8 3 4 THR N N 116.053 0.300 1 9 4 5 LEU H H 8.053 0.020 1 10 4 5 LEU C C 178.496 0.300 1 11 4 5 LEU CA C 56.472 0.300 1 12 4 5 LEU CB C 40.253 0.300 1 13 4 5 LEU N N 121.172 0.300 1 14 5 6 ASP H H 8.188 0.020 1 15 5 6 ASP C C 178.341 0.300 1 16 5 6 ASP CA C 56.379 0.300 1 17 5 6 ASP CB C 39.342 0.300 1 18 5 6 ASP N N 121.216 0.300 1 19 6 7 ILE H H 7.947 0.020 1 20 6 7 ILE C C 177.189 0.300 1 21 6 7 ILE CA C 63.489 0.300 1 22 6 7 ILE CB C 36.910 0.300 1 23 6 7 ILE N N 119.981 0.300 1 24 7 8 LEU H H 7.858 0.020 1 25 7 8 LEU C C 178.508 0.300 1 26 7 8 LEU CA C 57.293 0.300 1 27 7 8 LEU CB C 40.328 0.300 1 28 7 8 LEU N N 119.494 0.300 1 29 8 9 THR H H 7.893 0.020 1 30 8 9 THR C C 176.433 0.300 1 31 8 9 THR CA C 65.536 0.300 1 32 8 9 THR CB C 68.125 0.300 1 33 8 9 THR N N 113.108 0.300 1 34 9 10 GLU H H 7.612 0.020 1 35 9 10 GLU C C 178.971 0.300 1 36 9 10 GLU CA C 57.647 0.300 1 37 9 10 GLU CB C 28.182 0.300 1 38 9 10 GLU N N 121.121 0.300 1 39 10 11 ILE H H 7.895 0.020 1 40 10 11 ILE C C 176.794 0.300 1 41 10 11 ILE CA C 63.554 0.300 1 42 10 11 ILE CB C 36.709 0.300 1 43 10 11 ILE N N 118.518 0.300 1 44 11 12 ALA H H 7.871 0.020 1 45 11 12 ALA C C 177.764 0.300 1 46 11 12 ALA CA C 53.574 0.300 1 47 11 12 ALA CB C 17.716 0.300 1 48 11 12 ALA N N 120.801 0.300 1 49 12 13 SER H H 7.566 0.020 1 50 12 13 SER C C 174.877 0.300 1 51 12 13 SER CA C 58.566 0.300 1 52 12 13 SER CB C 63.692 0.300 1 53 12 13 SER N N 111.355 0.300 1 54 13 14 LEU H H 7.883 0.020 1 55 13 14 LEU CA C 57.376 0.300 1 56 13 14 LEU N N 123.246 0.300 1 57 14 15 PRO C C 177.920 0.300 1 58 15 16 THR H H 7.735 0.020 1 59 15 16 THR CA C 64.596 0.300 1 60 15 16 THR N N 113.376 0.300 1 61 16 17 TYR H H 7.872 0.020 1 62 16 17 TYR C C 177.380 0.300 1 63 16 17 TYR CA C 59.960 0.300 1 64 16 17 TYR N N 122.505 0.300 1 65 17 18 LEU H H 8.083 0.020 1 66 17 18 LEU C C 178.047 0.300 1 67 17 18 LEU CA C 56.457 0.300 1 68 17 18 LEU CB C 40.716 0.300 1 69 17 18 LEU N N 118.249 0.300 1 70 18 19 SER H H 8.119 0.020 1 71 18 19 SER C C 176.313 0.300 1 72 18 19 SER CA C 61.060 0.300 1 73 18 19 SER CB C 62.791 0.300 1 74 18 19 SER N N 114.670 0.300 1 75 19 20 SER H H 8.036 0.020 1 76 19 20 SER C C 176.787 0.300 1 77 19 20 SER CA C 60.925 0.300 1 78 19 20 SER CB C 62.667 0.300 1 79 19 20 SER N N 116.595 0.300 1 80 20 21 ARG H H 7.667 0.020 1 81 20 21 ARG C C 178.055 0.300 1 82 20 21 ARG CA C 57.373 0.300 1 83 20 21 ARG CB C 28.684 0.300 1 84 20 21 ARG N N 121.422 0.300 1 85 21 22 ALA H H 8.151 0.020 1 86 21 22 ALA C C 178.274 0.300 1 87 21 22 ALA CA C 54.577 0.300 1 88 21 22 ALA CB C 17.641 0.300 1 89 21 22 ALA N N 122.105 0.300 1 90 22 23 LYS H H 7.915 0.020 1 91 22 23 LYS C C 177.826 0.300 1 92 22 23 LYS CA C 58.985 0.300 1 93 22 23 LYS CB C 31.238 0.300 1 94 22 23 LYS N N 117.582 0.300 1 95 23 24 LEU H H 7.472 0.020 1 96 23 24 LEU C C 179.214 0.300 1 97 23 24 LEU CA C 56.994 0.300 1 98 23 24 LEU CB C 41.004 0.300 1 99 23 24 LEU N N 118.986 0.300 1 100 24 25 ALA H H 7.729 0.020 1 101 24 25 ALA C C 179.302 0.300 1 102 24 25 ALA CA C 54.281 0.300 1 103 24 25 ALA CB C 17.641 0.300 1 104 24 25 ALA N N 121.294 0.300 1 105 25 26 LEU H H 8.082 0.020 1 106 25 26 LEU C C 178.331 0.300 1 107 25 26 LEU CA C 57.301 0.300 1 108 25 26 LEU CB C 40.554 0.300 1 109 25 26 LEU N N 118.740 0.300 1 110 26 27 ASP H H 8.306 0.020 1 111 26 27 ASP C C 178.429 0.300 1 112 26 27 ASP CA C 56.746 0.300 1 113 26 27 ASP CB C 39.878 0.300 1 114 26 27 ASP N N 119.132 0.300 1 115 27 28 ASN H H 7.739 0.020 1 116 27 28 ASN C C 176.569 0.300 1 117 27 28 ASN CA C 55.379 0.300 1 118 27 28 ASN CB C 39.051 0.300 1 119 27 28 ASN N N 116.738 0.300 1 120 28 29 ILE H H 7.925 0.020 1 121 28 29 ILE C C 177.195 0.300 1 122 28 29 ILE CA C 63.665 0.300 1 123 28 29 ILE CB C 36.948 0.300 1 124 28 29 ILE N N 120.032 0.300 1 125 29 30 VAL H H 8.093 0.020 1 126 29 30 VAL C C 177.888 0.300 1 127 29 30 VAL CA C 65.181 0.300 1 128 29 30 VAL CB C 30.657 0.300 1 129 29 30 VAL N N 119.451 0.300 1 130 30 31 MET H H 7.911 0.020 1 131 30 31 MET C C 177.687 0.300 1 132 30 31 MET CA C 56.821 0.300 1 133 30 31 MET CB C 34.353 0.300 1 134 30 31 MET N N 119.370 0.300 1 135 31 32 LEU H H 7.789 0.020 1 136 31 32 LEU C C 177.568 0.300 1 137 31 32 LEU CA C 56.173 0.300 1 138 31 32 LEU CB C 41.080 0.300 1 139 31 32 LEU N N 120.133 0.300 1 140 32 33 HIS H H 7.934 0.020 1 141 32 33 HIS C C 175.394 0.300 1 142 32 33 HIS CA C 57.167 0.300 1 143 32 33 HIS CB C 29.360 0.300 1 144 32 33 HIS N N 117.019 0.300 1 145 33 34 THR H H 7.744 0.020 1 146 33 34 THR C C 174.952 0.300 1 147 33 34 THR CA C 61.860 0.300 1 148 33 34 THR N N 111.872 0.300 1 149 34 35 THR H H 7.854 0.020 1 150 34 35 THR C C 174.959 0.300 1 151 34 35 THR CA C 61.834 0.300 1 152 34 35 THR N N 114.756 0.300 1 153 35 36 GLU H H 8.349 0.020 1 154 35 36 GLU CA C 57.021 0.300 1 155 35 36 GLU N N 122.899 0.300 1 156 37 38 GLY C C 174.830 0.300 1 157 37 38 GLY CA C 45.361 0.300 1 158 38 39 GLY H H 8.151 0.020 1 159 38 39 GLY C C 174.827 0.300 1 160 38 39 GLY CA C 45.419 0.300 1 161 38 39 GLY N N 108.846 0.300 1 162 39 40 ARG H H 8.021 0.020 1 163 39 40 ARG C C 177.259 0.300 1 164 39 40 ARG CA C 56.753 0.300 1 165 39 40 ARG N N 120.694 0.300 1 166 40 41 ALA H H 8.194 0.020 1 167 40 41 ALA C C 178.487 0.300 1 168 40 41 ALA CA C 53.531 0.300 1 169 40 41 ALA CB C 18.016 0.300 1 170 40 41 ALA N N 123.588 0.300 1 171 41 42 TYR H H 7.953 0.020 1 172 41 42 TYR C C 176.225 0.300 1 173 41 42 TYR CA C 59.148 0.300 1 174 41 42 TYR CB C 40.629 0.300 1 175 41 42 TYR N N 117.784 0.300 1 176 42 43 GLN H H 7.912 0.020 1 177 42 43 GLN C C 177.258 0.300 1 178 42 43 GLN CA C 57.645 0.300 1 179 42 43 GLN CB C 31.088 0.300 1 180 42 43 GLN N N 119.057 0.300 1 181 43 44 HIS H H 7.942 0.020 1 182 43 44 HIS C C 176.447 0.300 1 183 43 44 HIS CA C 57.502 0.300 1 184 43 44 HIS CB C 29.185 0.300 1 185 43 44 HIS N N 118.274 0.300 1 186 44 45 ALA H H 7.883 0.020 1 187 44 45 ALA C C 178.470 0.300 1 188 44 45 ALA CA C 53.659 0.300 1 189 44 45 ALA CB C 18.016 0.300 1 190 44 45 ALA N N 122.041 0.300 1 191 45 46 LEU H H 7.921 0.020 1 192 45 46 LEU C C 177.932 0.300 1 193 45 46 LEU CA C 56.043 0.300 1 194 45 46 LEU CB C 40.779 0.300 1 195 45 46 LEU N N 116.876 0.300 1 196 46 47 ASN H H 7.729 0.020 1 197 46 47 ASN C C 175.748 0.300 1 198 46 47 ASN CA C 54.278 0.300 1 199 46 47 ASN CB C 38.300 0.300 1 200 46 47 ASN N N 115.824 0.300 1 201 47 48 GLU H H 7.621 0.020 1 202 47 48 GLU C C 176.096 0.300 1 203 47 48 GLU CA C 55.326 0.300 1 204 47 48 GLU CB C 29.210 0.300 1 205 47 48 GLU N N 117.301 0.300 1 206 48 49 LEU H H 7.573 0.020 1 207 48 49 LEU CA C 53.889 0.300 1 208 48 49 LEU N N 121.246 0.300 1 209 50 51 GLU H H 8.389 0.020 1 210 50 51 GLU C C 177.605 0.300 1 211 50 51 GLU CA C 57.745 0.300 1 212 50 51 GLU N N 119.758 0.300 1 213 51 52 SER H H 8.082 0.020 1 214 51 52 SER CA C 58.849 0.300 1 215 51 52 SER N N 114.665 0.300 1 216 52 53 LEU C C 177.920 0.300 1 217 52 53 LEU CA C 56.777 0.300 1 218 53 54 GLU H H 8.532 0.020 1 219 53 54 GLU C C 177.750 0.300 1 220 53 54 GLU CA C 59.864 0.300 1 221 53 54 GLU N N 119.162 0.300 1 222 54 55 THR H H 7.699 0.020 1 223 54 55 THR C C 175.646 0.300 1 224 54 55 THR CA C 66.510 0.300 1 225 54 55 THR N N 115.494 0.300 1 226 55 56 LEU H H 7.720 0.020 1 227 55 56 LEU C C 177.987 0.300 1 228 55 56 LEU CA C 57.794 0.300 1 229 55 56 LEU CB C 40.605 0.300 1 230 55 56 LEU N N 120.950 0.300 1 231 56 57 MET H H 8.103 0.020 1 232 56 57 MET C C 177.390 0.300 1 233 56 57 MET CA C 58.313 0.300 1 234 56 57 MET CB C 31.764 0.300 1 235 56 57 MET N N 116.550 0.300 1 236 57 58 LEU H H 7.707 0.020 1 237 57 58 LEU C C 178.338 0.300 1 238 57 58 LEU CA C 57.856 0.300 1 239 57 58 LEU CB C 40.629 0.300 1 240 57 58 LEU N N 118.985 0.300 1 241 58 59 VAL H H 8.051 0.020 1 242 58 59 VAL C C 177.684 0.300 1 243 58 59 VAL CA C 66.410 0.300 1 244 58 59 VAL CB C 30.262 0.300 1 245 58 59 VAL N N 117.693 0.300 1 246 59 60 ALA H H 8.248 0.020 1 247 59 60 ALA C C 179.035 0.300 1 248 59 60 ALA CA C 54.796 0.300 1 249 59 60 ALA CB C 16.964 0.300 1 250 59 60 ALA N N 121.952 0.300 1 251 60 61 LEU H H 8.161 0.020 1 252 60 61 LEU C C 178.623 0.300 1 253 60 61 LEU CA C 57.681 0.300 1 254 60 61 LEU CB C 40.629 0.300 1 255 60 61 LEU N N 118.016 0.300 1 256 61 62 LEU H H 8.300 0.020 1 257 61 62 LEU C C 180.748 0.300 1 258 61 62 LEU CA C 57.509 0.300 1 259 61 62 LEU CB C 40.433 0.300 1 260 61 62 LEU N N 119.337 0.300 1 261 62 63 GLY H H 8.811 0.020 1 262 62 63 GLY C C 174.339 0.300 1 263 62 63 GLY CA C 46.907 0.300 1 264 62 63 GLY N N 110.161 0.300 1 265 63 64 ALA H H 8.439 0.020 1 266 63 64 ALA C C 179.182 0.300 1 267 63 64 ALA CA C 54.843 0.300 1 268 63 64 ALA CB C 17.040 0.300 1 269 63 64 ALA N N 124.426 0.300 1 270 64 65 MET H H 8.468 0.020 1 271 64 65 MET C C 177.645 0.300 1 272 64 65 MET CA C 58.794 0.300 1 273 64 65 MET CB C 32.065 0.300 1 274 64 65 MET N N 116.370 0.300 1 275 65 66 THR H H 8.017 0.020 1 276 65 66 THR C C 175.918 0.300 1 277 65 66 THR CA C 67.320 0.300 1 278 65 66 THR N N 115.184 0.300 1 279 66 67 ALA H H 8.202 0.020 1 280 66 67 ALA C C 179.302 0.300 1 281 66 67 ALA CA C 54.911 0.300 1 282 66 67 ALA CB C 17.313 0.300 1 283 66 67 ALA N N 122.622 0.300 1 284 67 68 GLY H H 8.491 0.020 1 285 67 68 GLY C C 174.756 0.300 1 286 67 68 GLY CA C 47.172 0.300 1 287 67 68 GLY N N 104.911 0.300 1 288 68 69 ILE H H 8.270 0.020 1 289 68 69 ILE C C 177.802 0.300 1 290 68 69 ILE CA C 65.120 0.300 1 291 68 69 ILE CB C 36.797 0.300 1 292 68 69 ILE N N 122.071 0.300 1 293 69 70 PHE H H 8.244 0.020 1 294 69 70 PHE C C 177.673 0.300 1 295 69 70 PHE CA C 61.391 0.300 1 296 69 70 PHE CB C 38.075 0.300 1 297 69 70 PHE N N 119.542 0.300 1 298 70 71 LEU H H 8.628 0.020 1 299 70 71 LEU C C 178.795 0.300 1 300 70 71 LEU CA C 57.544 0.300 1 301 70 71 LEU CB C 41.080 0.300 1 302 70 71 LEU N N 118.528 0.300 1 303 71 72 PHE H H 8.216 0.020 1 304 71 72 PHE C C 177.566 0.300 1 305 71 72 PHE CA C 60.635 0.300 1 306 71 72 PHE CB C 38.751 0.300 1 307 71 72 PHE N N 118.029 0.300 1 308 72 73 PHE H H 8.008 0.020 1 309 72 73 PHE C C 176.976 0.300 1 310 72 73 PHE CA C 60.258 0.300 1 311 72 73 PHE CB C 38.976 0.300 1 312 72 73 PHE N N 116.059 0.300 1 313 73 74 MET H H 7.984 0.020 1 314 73 74 MET C C 176.625 0.300 1 315 73 74 MET CA C 55.802 0.300 1 316 73 74 MET CB C 31.839 0.300 1 317 73 74 MET N N 116.699 0.300 1 318 74 75 GLN H H 7.653 0.020 1 319 74 75 GLN C C 177.270 0.300 1 320 74 75 GLN CA C 56.479 0.300 1 321 74 75 GLN CB C 28.083 0.300 1 322 74 75 GLN N N 118.190 0.300 1 323 75 76 GLY H H 8.172 0.020 1 324 75 76 GLY C C 174.577 0.300 1 325 75 76 GLY CA C 45.386 0.300 1 326 75 76 GLY N N 109.142 0.300 1 327 76 77 LYS H H 7.821 0.020 1 328 76 77 LYS C C 176.575 0.300 1 329 76 77 LYS CA C 55.380 0.300 1 330 76 77 LYS CB C 31.689 0.300 1 331 76 77 LYS N N 119.080 0.300 1 332 77 78 GLY H H 8.275 0.020 1 333 77 78 GLY C C 174.044 0.300 1 334 77 78 GLY CA C 45.386 0.300 1 335 77 78 GLY N N 108.593 0.300 1 336 78 79 ILE H H 7.745 0.020 1 337 78 79 ILE C C 175.866 0.300 1 338 78 79 ILE CA C 60.541 0.300 1 339 78 79 ILE N N 119.138 0.300 1 340 79 80 GLY H H 8.409 0.020 1 341 79 80 GLY C C 174.194 0.300 1 342 79 80 GLY CA C 44.871 0.300 1 343 79 80 GLY N N 112.716 0.300 1 344 80 81 LYS H H 8.446 0.020 1 345 80 81 LYS C C 178.015 0.300 1 346 80 81 LYS CA C 59.460 0.300 1 347 80 81 LYS N N 120.687 0.300 1 348 81 82 LEU H H 8.403 0.020 1 349 81 82 LEU C C 178.589 0.300 1 350 81 82 LEU CA C 57.831 0.300 1 351 81 82 LEU CB C 40.328 0.300 1 352 81 82 LEU N N 119.490 0.300 1 353 82 83 SER H H 8.010 0.020 1 354 82 83 SER C C 175.893 0.300 1 355 82 83 SER CA C 62.251 0.300 1 356 82 83 SER N N 115.074 0.300 1 357 83 84 MET H H 8.150 0.020 1 358 83 84 MET C C 179.432 0.300 1 359 83 84 MET CA C 58.138 0.300 1 360 83 84 MET N N 119.450 0.300 1 361 84 85 GLY H H 8.503 0.020 1 362 84 85 GLY C C 174.148 0.300 1 363 84 85 GLY CA C 47.206 0.300 1 364 84 85 GLY N N 109.837 0.300 1 365 85 86 LEU H H 8.170 0.020 1 366 85 86 LEU C C 178.500 0.300 1 367 85 86 LEU CA C 57.747 0.300 1 368 85 86 LEU CB C 39.427 0.300 1 369 85 86 LEU N N 121.220 0.300 1 370 86 87 ILE H H 8.157 0.020 1 371 86 87 ILE C C 177.040 0.300 1 372 86 87 ILE CA C 64.925 0.300 1 373 86 87 ILE CB C 37.023 0.300 1 374 86 87 ILE N N 117.853 0.300 1 375 87 88 THR H H 7.780 0.020 1 376 87 88 THR C C 175.899 0.300 1 377 87 88 THR CA C 67.799 0.300 1 378 87 88 THR N N 116.004 0.300 1 379 88 89 ILE H H 7.825 0.020 1 380 88 89 ILE C C 178.863 0.300 1 381 88 89 ILE CA C 64.536 0.300 1 382 88 89 ILE CB C 37.098 0.300 1 383 88 89 ILE N N 119.924 0.300 1 384 89 90 ALA H H 8.207 0.020 1 385 89 90 ALA C C 178.511 0.300 1 386 89 90 ALA CA C 55.395 0.300 1 387 89 90 ALA CB C 17.173 0.300 1 388 89 90 ALA N N 125.214 0.300 1 389 90 91 VAL H H 8.342 0.020 1 390 90 91 VAL C C 177.406 0.300 1 391 90 91 VAL CA C 66.366 0.300 1 392 90 91 VAL CB C 30.562 0.300 1 393 90 91 VAL N N 116.984 0.300 1 394 91 92 ALA H H 8.426 0.020 1 395 91 92 ALA C C 179.110 0.300 1 396 91 92 ALA CA C 55.371 0.300 1 397 91 92 ALA N N 120.885 0.300 1 398 92 93 SER H H 8.050 0.020 1 399 92 93 SER C C 176.063 0.300 1 400 92 93 SER CA C 62.413 0.300 1 401 92 93 SER N N 112.013 0.300 1 402 93 94 GLY H H 8.375 0.020 1 403 93 94 GLY C C 175.134 0.300 1 404 93 94 GLY CA C 46.966 0.300 1 405 93 94 GLY N N 109.730 0.300 1 406 94 95 LEU H H 8.309 0.020 1 407 94 95 LEU C C 177.203 0.300 1 408 94 95 LEU CA C 57.578 0.300 1 409 94 95 LEU CB C 40.479 0.300 1 410 94 95 LEU N N 122.015 0.300 1 411 95 96 LEU H H 7.938 0.020 1 412 95 96 LEU C C 178.458 0.300 1 413 95 96 LEU CA C 57.469 0.300 1 414 95 96 LEU CB C 40.673 0.300 1 415 95 96 LEU N N 117.940 0.300 1 416 96 97 TRP H H 8.238 0.020 1 417 96 97 TRP C C 174.622 0.300 1 418 96 97 TRP CA C 60.542 0.300 1 419 96 97 TRP N N 119.623 0.300 1 420 97 98 VAL H H 7.369 0.020 1 421 97 98 VAL C C 174.882 0.300 1 422 97 98 VAL CA C 60.285 0.300 1 423 97 98 VAL N N 115.551 0.300 1 424 98 99 ALA H H 8.605 0.020 1 425 98 99 ALA C C 178.156 0.300 1 426 98 99 ALA CA C 56.479 0.300 1 427 98 99 ALA N N 121.457 0.300 1 428 99 100 GLU H H 8.200 0.020 1 429 99 100 GLU C C 178.013 0.300 1 430 99 100 GLU CA C 56.094 0.300 1 431 99 100 GLU N N 119.549 0.300 1 432 100 101 ILE H H 7.689 0.020 1 433 100 101 ILE C C 177.061 0.300 1 434 100 101 ILE CA C 62.949 0.300 1 435 100 101 ILE N N 119.367 0.300 1 436 101 102 GLN H H 7.722 0.020 1 437 101 102 GLN CA C 57.318 0.300 1 438 101 102 GLN N N 119.243 0.300 1 439 105 106 ILE H H 7.610 0.020 1 440 105 106 ILE C C 176.098 0.300 1 441 105 106 ILE CA C 65.145 0.300 1 442 105 106 ILE N N 120.957 0.300 1 443 106 107 ALA H H 7.684 0.020 1 444 106 107 ALA CA C 51.921 0.300 1 445 106 107 ALA CB C 17.791 0.300 1 446 106 107 ALA N N 120.389 0.300 1 447 107 108 ALA C C 178.453 0.300 1 448 107 108 ALA CA C 54.961 0.300 1 449 108 109 SER H H 7.949 0.020 1 450 108 109 SER C C 175.057 0.300 1 451 108 109 SER CA C 62.188 0.300 1 452 108 109 SER CB C 68.049 0.300 1 453 108 109 SER N N 113.248 0.300 1 454 109 110 ILE H H 7.643 0.020 1 455 109 110 ILE C C 177.448 0.300 1 456 109 110 ILE CA C 64.626 0.300 1 457 109 110 ILE CB C 37.098 0.300 1 458 109 110 ILE N N 123.304 0.300 1 459 110 111 ILE H H 7.538 0.020 1 460 110 111 ILE C C 177.402 0.300 1 461 110 111 ILE CA C 64.550 0.300 1 462 110 111 ILE CB C 36.272 0.300 1 463 110 111 ILE N N 118.684 0.300 1 464 111 112 LEU H H 7.929 0.020 1 465 111 112 LEU C C 178.375 0.300 1 466 111 112 LEU CA C 57.959 0.300 1 467 111 112 LEU CB C 40.629 0.300 1 468 111 112 LEU N N 118.668 0.300 1 469 112 113 GLU H H 8.433 0.020 1 470 112 113 GLU C C 177.975 0.300 1 471 112 113 GLU CA C 59.261 0.300 1 472 112 113 GLU CB C 28.083 0.300 1 473 112 113 GLU N N 117.826 0.300 1 474 113 114 PHE H H 8.466 0.020 1 475 113 114 PHE C C 177.094 0.300 1 476 113 114 PHE CA C 61.162 0.300 1 477 113 114 PHE CB C 38.150 0.300 1 478 113 114 PHE N N 118.891 0.300 1 479 114 115 PHE H H 8.266 0.020 1 480 114 115 PHE C C 177.205 0.300 1 481 114 115 PHE CA C 60.860 0.300 1 482 114 115 PHE CB C 37.995 0.300 1 483 114 115 PHE N N 117.859 0.300 1 484 115 116 LEU H H 8.321 0.020 1 485 115 116 LEU C C 178.298 0.300 1 486 115 116 LEU CA C 57.681 0.300 1 487 115 116 LEU CB C 40.479 0.300 1 488 115 116 LEU N N 117.744 0.300 1 489 116 117 MET H H 7.994 0.020 1 490 116 117 MET C C 177.839 0.300 1 491 116 117 MET CA C 59.055 0.300 1 492 116 117 MET CB C 31.441 0.300 1 493 116 117 MET N N 116.705 0.300 1 494 117 118 VAL H H 7.759 0.020 1 495 117 118 VAL C C 177.401 0.300 1 496 117 118 VAL CA C 65.168 0.300 1 497 117 118 VAL CB C 30.262 0.300 1 498 117 118 VAL N N 116.289 0.300 1 499 118 119 LEU H H 7.565 0.020 1 500 118 119 LEU C C 178.109 0.300 1 501 118 119 LEU CA C 56.307 0.300 1 502 118 119 LEU CB C 41.455 0.300 1 503 118 119 LEU N N 117.266 0.300 1 504 119 120 LEU H H 7.623 0.020 1 505 119 120 LEU C C 176.905 0.300 1 506 119 120 LEU CA C 55.002 0.300 1 507 119 120 LEU CB C 42.357 0.300 1 508 119 120 LEU N N 115.765 0.300 1 509 120 121 ILE H H 7.442 0.020 1 510 120 121 ILE CA C 60.429 0.300 1 511 120 121 ILE CB C 36.422 0.300 1 512 120 121 ILE N N 119.764 0.300 1 513 121 122 PRO C C 176.385 0.300 1 514 121 122 PRO CA C 62.661 0.300 1 515 121 122 PRO CB C 31.215 0.300 1 516 122 123 GLU H H 8.388 0.020 1 517 122 123 GLU CA C 54.056 0.300 1 518 122 123 GLU CB C 29.060 0.300 1 519 122 123 GLU N N 121.947 0.300 1 520 123 124 PRO C C 177.031 0.300 1 521 123 124 PRO CA C 62.798 0.300 1 522 123 124 PRO CB C 31.140 0.300 1 523 124 125 GLU H H 8.392 0.020 1 524 124 125 GLU C C 176.835 0.300 1 525 124 125 GLU CA C 56.425 0.300 1 526 124 125 GLU CB C 29.210 0.300 1 527 124 125 GLU N N 121.357 0.300 1 528 125 126 LYS H H 8.173 0.020 1 529 125 126 LYS C C 176.753 0.300 1 530 125 126 LYS CA C 56.277 0.300 1 531 125 126 LYS CB C 31.914 0.300 1 532 125 126 LYS N N 122.740 0.300 1 533 126 127 GLN H H 8.175 0.020 1 534 126 127 GLN C C 175.984 0.300 1 535 126 127 GLN CA C 55.691 0.300 1 536 126 127 GLN CB C 28.383 0.300 1 537 126 127 GLN N N 121.292 0.300 1 538 127 128 ARG H H 8.172 0.020 1 539 127 128 ARG C C 176.114 0.300 1 540 127 128 ARG CA C 55.783 0.300 1 541 127 128 ARG CB C 29.605 0.300 1 542 127 128 ARG N N 122.831 0.300 1 543 128 129 LEU H H 8.088 0.020 1 544 128 129 LEU C C 177.130 0.300 1 545 128 129 LEU CA C 54.634 0.300 1 546 128 129 LEU CB C 41.230 0.300 1 547 128 129 LEU N N 123.622 0.300 1 548 129 130 GLU H H 8.181 0.020 1 549 129 130 GLU CA C 56.091 0.300 1 550 129 130 GLU CB C 29.435 0.300 1 551 129 130 GLU N N 121.580 0.300 1 552 131 132 HIS H H 7.863 0.020 1 553 131 132 HIS CA C 56.924 0.300 1 554 131 132 HIS CB C 29.287 0.300 1 555 131 132 HIS N N 125.781 0.300 1 stop_ save_