data_17043 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TMS2 domain of Dengue virus NS4A protein ; _BMRB_accession_number 17043 _BMRB_flat_file_name bmr17043.str _Entry_type original _Submission_date 2010-07-06 _Accession_date 2010-07-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'TMS2 domain of Dengue virus NS4A protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Montserret Roland . . 2 Bartenschlager Ralf . . 3 Penin Francois . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 193 "13C chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-05 original author . stop_ _Original_release_date 2014-03-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'TMS2 domain of Dengue virus NS4A protein' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Montserret Roland . . 2 Penin Francois . . 3 Bartenschlager Ralf . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Dengue virus' 'membrane protein' nmr 'NS4A protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TMS2 domain of Dengue virus NS4A protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TMS2 domain' $TMS2 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_TMS2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TMS2 _Molecular_mass 3661.534 _Mol_thiol_state 'all free' loop_ _Biological_function 'membrane segment' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; KKSGRGIGKMTLGMCCIITA SILLWYAQIQGGKK ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 SER 4 GLY 5 ARG 6 GLY 7 ILE 8 GLY 9 LYS 10 MET 11 THR 12 LEU 13 GLY 14 MET 15 CYS 16 CYS 17 ILE 18 ILE 19 THR 20 ALA 21 SER 22 ILE 23 LEU 24 LEU 25 TRP 26 TYR 27 ALA 28 GLN 29 ILE 30 GLN 31 GLY 32 GLY 33 LYS 34 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value DBJ BAJ05336 "polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 2.63e-09 DBJ BAJ05337 "polyprotein, partial [Dengue virus 2]" 82.35 1498 100.00 100.00 1.19e-09 DBJ BAJ05338 "polyprotein, partial [Dengue virus 2]" 82.35 1498 100.00 100.00 1.19e-09 EMBL CAD31751 "DEN2 polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 2.65e-09 EMBL CAI92123 "polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 2.63e-09 EMBL CAR65136 "polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 2.86e-09 EMBL CAR65137 "polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 2.73e-09 EMBL CAR65138 "polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 2.73e-09 GB AAA42941 "viral polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 2.73e-09 GB AAA42962 "polyprotein [Dengue virus 2]" 82.35 3388 100.00 100.00 2.63e-09 GB AAA73185 "nonstructural protein 5 [Dengue virus 2]" 82.35 3391 100.00 100.00 2.63e-09 GB AAB58782 "polyprotein [Dengue virus 2 Thailand/16681/84]" 82.35 3391 100.00 100.00 2.68e-09 GB AAC40832 "DEN polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 3.00e-09 PRF 1301272B "protein 2 [Dengue virus 2]" 82.35 643 100.00 100.00 3.06e-09 REF NP_056776 "flavivirus polyprotein [Dengue virus 2]" 82.35 3391 100.00 100.00 2.68e-09 REF NP_739588 "Nonstructural protein NS4A [Dengue virus 2]" 82.35 127 100.00 100.00 5.96e-10 SP P12823 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 82.35 3388 100.00 100.00 2.63e-09 SP P14340 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 82.35 3391 100.00 100.00 2.73e-09 SP P29990 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 82.35 3391 100.00 100.00 2.63e-09 SP Q9WDA6 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 82.35 3391 100.00 100.00 2.65e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TMS2 'Dengue virus' 00.026.0.01.013. 12637 . . Flavivirus . 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 $TMS2 'chemical synthesis' . . . . . 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 $TMS2 1 mM 'natural abundance' trifluoroethanol 50 '% v/v' '[U-99% 2H]' H2O 50 '% v/v' 'natural abundance' DTT 20 mM '[U-99% 2H]' DSS 0.2 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 processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 pH 6 . pH pressure 1 . atm temperature 273 . 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 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-1H NOESY' '2D 1H-13C HSQC' 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 'TMS2 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 1 1 LYS HA H 4.09 0.01 1 2 1 1 LYS HB2 H 1.98 0.01 1 3 1 1 LYS HB3 H 1.98 0.01 1 4 1 1 LYS HD2 H 1.77 0.01 1 5 1 1 LYS HD3 H 1.77 0.01 1 6 1 1 LYS HE2 H 3.07 0.01 1 7 1 1 LYS HE3 H 3.07 0.01 1 8 1 1 LYS HG2 H 1.55 0.01 1 9 1 1 LYS HG3 H 1.55 0.01 1 10 1 1 LYS CA C 56.59 0.01 1 11 1 1 LYS CB C 34.04 0.01 1 12 1 1 LYS CD C 29.88 0.01 1 13 1 1 LYS CE C 42.80 0.01 1 14 1 1 LYS CG C 25.44 0.01 1 15 2 2 LYS H H 8.70 0.01 1 16 2 2 LYS HA H 4.48 0.01 1 17 2 2 LYS HB2 H 1.92 0.01 2 18 2 2 LYS HB3 H 1.83 0.01 2 19 2 2 LYS HD2 H 1.76 0.01 1 20 2 2 LYS HD3 H 1.76 0.01 1 21 2 2 LYS HE2 H 3.05 0.01 1 22 2 2 LYS HE3 H 3.05 0.01 1 23 2 2 LYS HG2 H 1.53 0.01 1 24 2 2 LYS HG3 H 1.53 0.01 1 25 2 2 LYS CA C 57.39 0.01 1 26 2 2 LYS CB C 34.01 0.01 1 27 2 2 LYS CD C 29.86 0.01 1 28 2 2 LYS CE C 42.99 0.01 1 29 2 2 LYS CG C 24.59 0.01 1 30 3 3 SER H H 8.35 0.01 1 31 3 3 SER HA H 4.57 0.01 1 32 3 3 SER HB2 H 3.96 0.01 2 33 3 3 SER HB3 H 3.92 0.01 2 34 3 3 SER CA C 58.88 0.01 1 35 3 3 SER CB C 65.14 0.01 1 36 4 4 GLY H H 8.38 0.01 1 37 4 4 GLY HA2 H 4.09 0.01 2 38 4 4 GLY HA3 H 4.01 0.01 2 39 4 4 GLY CA C 46.02 0.01 1 40 5 5 ARG H H 8.21 0.01 1 41 5 5 ARG HA H 4.39 0.01 1 42 5 5 ARG HB2 H 1.93 0.01 2 43 5 5 ARG HB3 H 1.82 0.01 2 44 5 5 ARG HD2 H 3.24 0.01 1 45 5 5 ARG HD3 H 3.24 0.01 1 46 5 5 ARG HE H 7.20 0.01 1 47 5 5 ARG HG2 H 1.72 0.01 2 48 5 5 ARG HG3 H 1.72 0.01 1 49 5 5 ARG CA C 57.28 0.01 1 50 5 5 ARG CB C 31.72 0.01 1 51 5 5 ARG CD C 44.06 0.01 1 52 5 5 ARG CG C 27.85 0.01 1 53 6 6 GLY H H 8.35 0.01 1 54 6 6 GLY HA2 H 4.01 0.01 2 55 6 6 GLY HA3 H 4.01 0.01 2 56 6 6 GLY CA C 46.17 0.01 1 57 7 7 ILE H H 7.83 0.01 1 58 7 7 ILE HA H 4.23 0.01 1 59 7 7 ILE HB H 1.94 0.01 1 60 7 7 ILE HD1 H 0.92 0.01 1 61 7 7 ILE HG12 H 1.54 0.01 2 62 7 7 ILE HG13 H 1.25 0.01 2 63 7 7 ILE HG2 H 0.99 0.01 1 64 7 7 ILE CA C 62.62 0.01 1 65 7 7 ILE CB C 39.63 0.01 1 66 7 7 ILE CD1 C 13.27 0.01 1 67 7 7 ILE CG1 C 28.17 0.01 1 68 7 7 ILE CG2 C 17.76 0.01 1 69 8 8 GLY H H 8.32 0.01 1 70 8 8 GLY HA2 H 3.99 0.01 1 71 8 8 GLY HA3 H 3.99 0.01 1 72 8 8 GLY CA C 46.55 0.01 1 73 9 9 LYS H H 8.06 0.01 1 74 9 9 LYS HA H 4.26 0.01 1 75 9 9 LYS HB2 H 1.91 0.01 2 76 9 9 LYS HB3 H 1.86 0.01 2 77 9 9 LYS HD2 H 1.74 0.01 1 78 9 9 LYS HD3 H 1.74 0.01 1 79 9 9 LYS HE2 H 3.02 0.01 1 80 9 9 LYS HE3 H 3.02 0.01 1 81 9 9 LYS HG2 H 1.50 0.01 1 82 9 9 LYS HG3 H 1.50 0.01 1 83 9 9 LYS CA C 58.54 0.01 1 84 9 9 LYS CB C 33.71 0.01 1 85 9 9 LYS CD C 29.84 0.01 1 86 9 9 LYS CE C 43.00 0.01 1 87 9 9 LYS CG C 25.45 0.01 1 88 10 10 MET H H 8.19 0.01 1 89 10 10 MET HA H 4.52 0.01 1 90 10 10 MET HB2 H 2.16 0.01 1 91 10 10 MET HB3 H 2.16 0.01 1 92 10 10 MET HG2 H 2.63 0.01 1 93 10 10 MET HG3 H 2.63 0.01 1 94 10 10 MET CA C 57.71 0.01 1 95 10 10 MET CB C 33.47 0.01 1 96 10 10 MET CG C 32.83 0.01 1 97 11 11 THR H H 7.83 0.01 1 98 11 11 THR HA H 4.29 0.01 1 99 11 11 THR HB H 4.43 0.01 1 100 11 11 THR HG2 H 1.32 0.01 1 101 11 11 THR CA C 64.25 0.01 1 102 11 11 THR CB C 70.85 0.01 1 103 11 11 THR CG2 C 22.22 0.01 1 104 12 12 LEU H H 8.19 0.01 1 105 12 12 LEU HA H 4.21 0.01 1 106 12 12 LEU HB2 H 1.74 0.01 1 107 12 12 LEU HB3 H 1.74 0.01 1 108 12 12 LEU CA C 58.83 0.01 1 109 12 12 LEU CB C 42.10 0.01 1 110 13 13 GLY H H 8.28 0.01 1 111 13 13 GLY HA2 H 3.88 0.01 1 112 13 13 GLY HA3 H 3.88 0.01 1 113 13 13 GLY CA C 47.88 0.01 1 114 14 14 MET H H 7.93 0.01 1 115 14 14 MET HA H 4.35 0.01 1 116 14 14 MET HB2 H 2.26 0.01 1 117 14 14 MET HB3 H 2.26 0.01 1 118 14 14 MET HG2 H 2.72 0.01 2 119 14 14 MET HG3 H 2.66 0.01 2 120 14 14 MET CA C 59.08 0.01 1 121 14 14 MET CB C 33.00 0.01 1 122 14 14 MET CG C 32.77 0.01 1 123 15 15 CYS H H 8.28 0.01 1 124 15 15 CYS HA H 4.17 0.01 1 125 15 15 CYS HB2 H 3.26 0.01 2 126 15 15 CYS HB3 H 3.02 0.01 2 127 15 15 CYS CA C 64.18 0.01 1 128 15 15 CYS CB C 27.00 0.01 1 129 16 16 CYS H H 8.37 0.01 1 130 16 16 CYS HA H 4.20 0.01 1 131 16 16 CYS HB2 H 2.96 0.01 2 132 16 16 CYS HB3 H 3.30 0.01 2 133 16 16 CYS CA C 64.64 0.01 1 134 16 16 CYS CB C 27.07 0.01 1 135 17 17 ILE H H 7.92 0.01 1 136 17 17 ILE HA H 3.85 0.01 1 137 17 17 ILE HB H 2.08 0.01 1 138 17 17 ILE HD1 H 0.90 0.01 1 139 17 17 ILE HG12 H 1.77 0.01 2 140 17 17 ILE HG13 H 1.24 0.01 2 141 17 17 ILE HG2 H 0.97 0.01 1 142 17 17 ILE CA C 65.68 0.01 1 143 17 17 ILE CB C 38.90 0.01 1 144 17 17 ILE CD1 C 12.79 0.01 1 145 17 17 ILE CG1 C 29.45 0.01 1 146 17 17 ILE CG2 C 17.77 0.01 1 147 18 18 ILE H H 8.61 0.01 1 148 18 18 ILE HA H 3.73 0.01 1 149 18 18 ILE HB H 1.92 0.01 1 150 18 18 ILE HD1 H 0.89 0.01 1 151 18 18 ILE HG2 H 0.97 0.01 1 152 18 18 ILE CA C 66.52 0.01 1 153 18 18 ILE CB C 38.96 0.01 1 154 18 18 ILE CD1 C 13.16 0.01 1 155 18 18 ILE CG2 C 17.28 0.01 1 156 19 19 THR H H 8.13 0.01 1 157 19 19 THR HA H 3.90 0.01 1 158 19 19 THR HB H 4.35 0.01 1 159 19 19 THR HG2 H 1.31 0.01 1 160 19 19 THR CA C 68.43 0.01 1 161 19 19 THR CB C 69.72 0.01 1 162 19 19 THR CG2 C 21.24 0.01 1 163 20 20 ALA H H 8.36 0.01 1 164 20 20 ALA HA H 4.11 0.01 1 165 20 20 ALA HB H 1.57 0.01 1 166 20 20 ALA CA C 56.46 0.01 1 167 20 20 ALA CB C 18.30 0.01 1 168 21 21 SER H H 8.15 0.01 1 169 21 21 SER HA H 4.25 0.01 1 170 21 21 SER CA C 63.43 0.01 1 171 22 22 ILE H H 8.15 0.01 1 172 22 22 ILE HA H 3.98 0.01 1 173 22 22 ILE HB H 2.11 0.01 1 174 22 22 ILE HD1 H 0.87 0.01 1 175 22 22 ILE HG12 H 1.91 0.01 2 176 22 22 ILE HG13 H 1.14 0.01 2 177 22 22 ILE HG2 H 1.05 0.01 1 178 22 22 ILE CA C 66.12 0.01 1 179 22 22 ILE CB C 38.94 0.01 1 180 22 22 ILE CD1 C 13.49 0.01 1 181 22 22 ILE CG1 C 29.48 0.01 1 182 22 22 ILE CG2 C 17.52 0.01 1 183 23 23 LEU H H 8.31 0.01 1 184 23 23 LEU HA H 4.26 0.01 1 185 23 23 LEU HB2 H 2.01 0.01 2 186 23 23 LEU HB3 H 1.63 0.01 2 187 23 23 LEU CA C 59.38 0.01 1 188 23 23 LEU CB C 42.30 0.01 1 189 24 24 LEU H H 8.50 0.01 1 190 24 24 LEU HA H 4.23 0.01 1 191 24 24 LEU HB2 H 1.95 0.01 2 192 24 24 LEU HB3 H 1.67 0.01 2 193 25 25 TRP H H 8.13 0.01 1 194 25 25 TRP HA H 4.44 0.01 1 195 25 25 TRP HB2 H 3.68 0.01 2 196 25 25 TRP HB3 H 3.44 0.01 2 197 25 25 TRP HD1 H 7.07 0.01 1 198 25 25 TRP HE1 H 9.49 0.01 1 199 25 25 TRP HE3 H 7.62 0.01 1 200 25 25 TRP HH2 H 7.17 0.01 1 201 25 25 TRP HZ2 H 7.40 0.01 1 202 25 25 TRP HZ3 H 7.04 0.01 1 203 25 25 TRP CA C 61.85 0.01 1 204 25 25 TRP CB C 29.41 0.01 1 205 26 26 TYR H H 8.88 0.01 1 206 26 26 TYR HA H 3.92 0.01 1 207 26 26 TYR HB2 H 3.26 0.01 2 208 26 26 TYR HB3 H 3.20 0.01 2 209 26 26 TYR HD1 H 7.16 0.01 3 210 26 26 TYR HD2 H 7.16 0.01 3 211 26 26 TYR HE1 H 6.82 0.01 3 212 26 26 TYR HE2 H 6.82 0.01 3 213 26 26 TYR CA C 60.30 0.01 1 214 26 26 TYR CB C 38.95 0.01 1 215 27 27 ALA H H 8.63 0.01 1 216 27 27 ALA HA H 4.03 0.01 1 217 27 27 ALA HB H 1.60 0.01 1 218 27 27 ALA CA C 55.92 0.01 1 219 27 27 ALA CB C 18.43 0.01 1 220 28 28 GLN H H 8.02 0.01 1 221 28 28 GLN HA H 4.08 0.01 1 222 28 28 GLN HB2 H 2.27 0.01 2 223 28 28 GLN HB3 H 2.14 0.01 2 224 28 28 GLN HE21 H 6.93 0.01 2 225 28 28 GLN HE22 H 6.45 0.01 2 226 28 28 GLN HG2 H 2.57 0.01 2 227 28 28 GLN HG3 H 2.39 0.01 2 228 28 28 GLN CA C 59.21 0.01 1 229 28 28 GLN CB C 29.64 0.01 1 230 28 28 GLN CG C 34.96 0.01 1 231 29 29 ILE H H 7.95 0.01 1 232 29 29 ILE HA H 3.84 0.01 1 233 29 29 ILE HB H 1.72 0.01 1 234 29 29 ILE HD1 H 0.51 0.01 1 235 29 29 ILE HG12 H 1.12 0.01 2 236 29 29 ILE HG13 H 0.92 0.01 2 237 29 29 ILE HG2 H 0.66 0.01 1 238 29 29 ILE CA C 64.12 0.01 1 239 29 29 ILE CB C 38.28 0.01 1 240 29 29 ILE CD1 C 12.54 0.01 1 241 29 29 ILE CG1 C 28.12 0.01 1 242 29 29 ILE CG2 C 17.56 0.01 1 243 30 30 GLN H H 8.03 0.01 1 244 30 30 GLN HA H 4.08 0.01 1 245 30 30 GLN HB2 H 2.05 0.01 2 246 30 30 GLN HB3 H 1.90 0.01 2 247 30 30 GLN HG2 H 2.19 0.01 1 248 30 30 GLN HG3 H 2.19 0.01 1 249 30 30 GLN CA C 58.02 0.01 1 250 30 30 GLN CB C 29.29 0.01 1 251 30 30 GLN CG C 34.31 0.01 1 252 31 31 GLY H H 7.97 0.01 1 253 31 31 GLY HA2 H 3.88 0.01 1 254 31 31 GLY HA3 H 3.88 0.01 1 255 31 31 GLY CA C 46.66 0.01 1 256 32 32 GLY H H 7.97 0.01 1 257 32 32 GLY HA2 H 3.96 0.01 1 258 32 32 GLY HA3 H 3.96 0.01 1 259 32 32 GLY CA C 46.31 0.01 1 260 33 33 LYS H H 7.88 0.01 1 261 33 33 LYS HA H 4.32 0.01 1 262 33 33 LYS HB2 H 1.90 0.01 2 263 33 33 LYS HB3 H 1.85 0.01 2 264 33 33 LYS HD2 H 1.72 0.01 1 265 33 33 LYS HD3 H 1.72 0.01 1 266 33 33 LYS HE2 H 3.02 0.01 1 267 33 33 LYS HE3 H 3.02 0.01 1 268 33 33 LYS HG2 H 1.50 0.01 2 269 33 33 LYS HG3 H 1.46 0.01 2 270 33 33 LYS CA C 57.39 0.01 1 271 33 33 LYS CB C 33.43 0.01 1 272 33 33 LYS CD C 29.70 0.01 1 273 33 33 LYS CE C 43.00 0.01 1 274 33 33 LYS CG C 25.42 0.01 1 275 34 34 LYS H H 7.99 0.01 1 276 34 34 LYS HA H 4.35 0.01 1 277 34 34 LYS HB2 H 1.90 0.01 2 278 34 34 LYS HB3 H 1.82 0.01 2 279 34 34 LYS HD2 H 1.73 0.01 1 280 34 34 LYS HD3 H 1.73 0.01 1 281 34 34 LYS HE2 H 3.03 0.01 1 282 34 34 LYS HE3 H 3.03 0.01 1 283 34 34 LYS HG2 H 1.50 0.01 1 284 34 34 LYS HG3 H 1.50 0.01 1 285 34 34 LYS CA C 56.74 0.01 1 286 34 34 LYS CB C 33.94 0.01 1 287 34 34 LYS CD C 29.71 0.01 1 288 34 34 LYS CE C 43.00 0.01 1 289 34 34 LYS CG C 25.44 0.01 1 stop_ save_