data_25180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of the mutant NS4A N-terminal domain of DENV (L6E;M10E) ; _BMRB_accession_number 25180 _BMRB_flat_file_name bmr25180.str _Entry_type original _Submission_date 2014-08-29 _Accession_date 2014-08-29 _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 Willbold Dieter . . 2 Koenig Bernd W. . 3 Hung Yu-Fu . . 4 Schwarten Melanie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 "13C chemical shifts" 137 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25179 'wt NS4A N-terminal domain of DENV' stop_ _Original_release_date 2015-03-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dengue virus NS4A cytoplasmic domain binding to liposomes is sensitive to membrane curvature' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25644870 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hung Yu-Fu . . 2 Schwarten Melanie . . 3 Schuenke Sven . . 4 Thiagarajan Pallavi . . 5 Koenig Bernd W. . 6 Hoffmann Silke . . 7 Sklan Ella H. . 8 Willbold Dieter . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta.' _Journal_volume 1848 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1119 _Page_last 1126 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name mutNS4A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mutNS4A $mutNS4A stop_ _System_molecular_weight 5238.8267 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mutNS4A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mutNS4A _Molecular_mass 5238.8267 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; SLTLNEITEEGRLPTFMTQK ARDALDNLAVLHTAEAGGRA YNHALSEL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 LEU 3 3 THR 4 4 LEU 5 5 ASN 6 6 GLU 7 7 ILE 8 8 THR 9 9 GLU 10 10 GLU 11 11 GLY 12 12 ARG 13 13 LEU 14 14 PRO 15 15 THR 16 16 PHE 17 17 MET 18 18 THR 19 19 GLN 20 20 LYS 21 21 ALA 22 22 ARG 23 23 ASP 24 24 ALA 25 25 LEU 26 26 ASP 27 27 ASN 28 28 LEU 29 29 ALA 30 30 VAL 31 31 LEU 32 32 HIS 33 33 THR 34 34 ALA 35 35 GLU 36 36 ALA 37 37 GLY 38 38 GLY 39 39 ARG 40 40 ALA 41 41 TYR 42 42 ASN 43 43 HIS 44 44 ALA 45 45 LEU 46 46 SER 47 47 GLU 48 48 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 BMRB 25676 molecule_1 100.00 48 100.00 100.00 7.04e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $mutNS4A 'DENV Type 2' 11060 Viruses . Flavivirus 'Dengue virus' 'Serotype 2' 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 $mutNS4A 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pGEX-4T-2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NMR_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mutNS4A 1.0 mM '[U-13C; U-15N]' 'Sodium Dodecyl Sulfate' 100.0 mM [U-2H] 'Sodium Phosphate' 50.0 mM 'natural abundance' 'sodium azide' 0.03 '% w/v' 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_NMR_sample_ref _Saveframe_category sample _Sample_type solution _Details +DSS loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mutNS4A 1.0 mM '[U-13C; U-15N]' 'Sodium Dodecyl Sulfate' 100.0 mM [U-2H] 'Sodium Phosphate' 50.0 mM 'natural abundance' DSS 10 mM 'natural abundance' 'sodium azide' 0.03 '% w/v' 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 8.1 loop_ _Vendor _Address _Electronic_address NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/bax/software/NMRPipe stop_ loop_ _Task processing stop_ _Details 'NMRPipe Spectral Processing and Analysis System' save_ save_TALOS-N _Saveframe_category software _Name TALOS-N _Version 4.01 loop_ _Vendor _Address _Electronic_address 'Yang Shen and Ad Bax' 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/bax/software/TALOS-N/ stop_ loop_ _Task 'data analysis' stop_ _Details 'Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity_INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $NMR_sample save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NMR_sample save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NMR_sample save_ save_HNHA_(H[N[ca[HA]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNHA (H[N[ca[HA]]])' _Sample_label $NMR_sample save_ save_2D_1H-13C_HSQC/HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $NMR_sample_ref save_ ####################### # Sample conditions # ####################### save_Set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150.000 . mM pH 6.800 . pH pressure 1.000 . atm temperature 303.000 . K stop_ save_ save_Set_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150.000 . mM pH 6.800 . pH pressure 1.000 . atm temperature 303.000 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCO' '3D HNCACB' 'HNHA (H[N[ca[HA]]])' '2D 1H-13C HSQC/HMQC' stop_ loop_ _Sample_label $NMR_sample $NMR_sample_ref stop_ _Sample_conditions_label $Set_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name mutNS4A _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 SER HB2 H 3.974 0.005 2 2 1 1 SER HB3 H 4.026 0.005 2 3 1 1 SER C C 170.693 0.02 1 4 1 1 SER CA C 57.273 0.02 1 5 1 1 SER CB C 63.183 0.014 1 6 2 2 LEU H H 8.407 0.001 1 7 2 2 LEU HA H 4.498 0.004 1 8 2 2 LEU C C 175.834 0.02 1 9 2 2 LEU CA C 55.198 0.008 1 10 2 2 LEU CB C 42.898 0.002 1 11 2 2 LEU N N 123.008 0.003 1 12 3 3 THR H H 8.003 0.0 1 13 3 3 THR HA H 4.578 0.001 1 14 3 3 THR HB H 4.338 0.005 1 15 3 3 THR C C 174.850 0.02 1 16 3 3 THR CA C 60.319 0.002 1 17 3 3 THR CB C 70.650 0.005 1 18 3 3 THR N N 113.744 0.004 1 19 4 4 LEU H H 8.327 0.001 1 20 4 4 LEU HA H 4.197 0.001 1 21 4 4 LEU C C 177.911 0.02 1 22 4 4 LEU CA C 56.594 0.001 1 23 4 4 LEU CB C 41.582 0.001 1 24 4 4 LEU N N 122.764 0.01 1 25 5 5 ASN H H 8.271 0.001 1 26 5 5 ASN HA H 4.500 0.0 1 27 5 5 ASN HB2 H 2.776 0.005 1 28 5 5 ASN HB3 H 2.776 0.005 1 29 5 5 ASN C C 175.949 0.02 1 30 5 5 ASN CA C 54.953 0.003 1 31 5 5 ASN CB C 38.467 0.003 1 32 5 5 ASN N N 116.151 0.014 1 33 6 6 GLU H H 7.904 0.0 1 34 6 6 GLU HA H 4.229 0.004 1 35 6 6 GLU C C 177.456 0.02 1 36 6 6 GLU CA C 57.630 0.003 1 37 6 6 GLU CB C 29.868 0.003 1 38 6 6 GLU N N 118.150 0.006 1 39 7 7 ILE H H 7.821 0.001 1 40 7 7 ILE HA H 4.071 0.001 1 41 7 7 ILE HB H 2.009 0.005 1 42 7 7 ILE C C 176.591 0.02 1 43 7 7 ILE CA C 62.821 0.011 1 44 7 7 ILE CB C 38.329 0.03 1 45 7 7 ILE N N 118.850 0.013 1 46 8 8 THR H H 7.887 0.001 1 47 8 8 THR HA H 4.367 0.001 1 48 8 8 THR HB H 4.353 0.005 1 49 8 8 THR C C 175.394 0.02 1 50 8 8 THR CA C 61.896 0.032 1 51 8 8 THR CB C 69.463 0.011 1 52 8 8 THR N N 111.385 0.024 1 53 9 9 GLU H H 8.036 0.0 1 54 9 9 GLU HA H 4.233 0.002 1 55 9 9 GLU C C 177.102 0.02 1 56 9 9 GLU CA C 57.341 0.038 1 57 9 9 GLU CB C 29.999 0.02 1 58 9 9 GLU N N 122.016 0.01 1 59 10 10 GLU H H 8.164 0.004 1 60 10 10 GLU HA H 4.499 0.011 1 61 10 10 GLU C C 177.122 0.02 1 62 10 10 GLU CA C 56.678 0.079 1 63 10 10 GLU CB C 29.742 0.001 1 64 10 10 GLU N N 119.184 0.118 1 65 11 11 GLY H H 8.187 0.001 1 66 11 11 GLY HA2 H 3.977 0.001 2 67 11 11 GLY HA3 H 4.006 0.001 2 68 11 11 GLY C C 174.362 0.02 1 69 11 11 GLY CA C 45.718 0.005 1 70 11 11 GLY N N 109.214 0.059 1 71 12 12 ARG H H 7.984 0.001 1 72 12 12 ARG HA H 4.319 0.003 1 73 12 12 ARG HB2 H 1.807 0.005 2 74 12 12 ARG HB3 H 1.913 0.005 2 75 12 12 ARG C C 176.394 0.02 1 76 12 12 ARG CA C 56.558 0.014 1 77 12 12 ARG CB C 31.137 0.006 1 78 12 12 ARG N N 119.262 0.008 1 79 13 13 LEU H H 8.171 0.001 1 80 13 13 LEU HB2 H 1.716 0.005 2 81 13 13 LEU HB3 H 1.478 0.005 2 82 13 13 LEU CA C 54.133 0.02 1 83 13 13 LEU CB C 41.083 0.022 1 84 13 13 LEU N N 119.266 0.008 1 85 14 14 PRO C C 177.826 0.02 1 86 15 15 THR H H 8.247 0.001 1 87 15 15 THR HA H 4.099 0.002 1 88 15 15 THR HB H 4.210 0.005 1 89 15 15 THR C C 175.965 0.02 1 90 15 15 THR CA C 64.808 0.016 1 91 15 15 THR CB C 68.710 0.02 1 92 15 15 THR N N 116.427 0.031 1 93 16 16 PHE H H 8.102 0.001 1 94 16 16 PHE HA H 4.500 0.004 1 95 16 16 PHE C C 176.877 0.02 1 96 16 16 PHE CA C 59.567 0.016 1 97 16 16 PHE CB C 38.390 0.002 1 98 16 16 PHE N N 119.277 0.017 1 99 17 17 MET H H 7.572 0.001 1 100 17 17 MET HA H 4.174 0.005 1 101 17 17 MET HB2 H 1.977 0.005 1 102 17 17 MET HB3 H 1.977 0.005 1 103 17 17 MET C C 177.118 0.02 1 104 17 17 MET CA C 57.400 0.069 1 105 17 17 MET CB C 32.478 0.01 1 106 17 17 MET N N 117.796 0.013 1 107 18 18 THR H H 7.826 0.001 1 108 18 18 THR HA H 3.945 0.001 1 109 18 18 THR HB H 4.301 0.005 1 110 18 18 THR C C 176.319 0.02 1 111 18 18 THR CA C 64.889 0.008 1 112 18 18 THR CB C 68.345 0.017 1 113 18 18 THR N N 111.679 0.014 1 114 19 19 GLN H H 8.191 0.001 1 115 19 19 GLN HA H 4.029 0.001 1 116 19 19 GLN HB2 H 2.181 0.005 2 117 19 19 GLN HB3 H 2.090 0.005 2 118 19 19 GLN C C 177.537 0.02 1 119 19 19 GLN CA C 58.269 0.003 1 120 19 19 GLN CB C 28.297 0.005 1 121 19 19 GLN N N 120.590 0.017 1 122 20 20 LYS H H 7.700 0.0 1 123 20 20 LYS HA H 4.182 0.001 1 124 20 20 LYS HB2 H 1.795 0.005 2 125 20 20 LYS HB3 H 1.890 0.005 2 126 20 20 LYS C C 178.742 0.02 1 127 20 20 LYS CA C 58.040 0.032 1 128 20 20 LYS CB C 31.872 0.01 1 129 20 20 LYS N N 117.962 0.014 1 130 21 21 ALA H H 7.971 0.003 1 131 21 21 ALA HA H 4.008 0.003 1 132 21 21 ALA HB H 1.451 0.005 1 133 21 21 ALA C C 178.218 0.02 1 134 21 21 ALA CA C 55.071 0.005 1 135 21 21 ALA CB C 18.326 0.004 1 136 21 21 ALA N N 120.762 0.016 1 137 22 22 ARG H H 8.047 0.001 1 138 22 22 ARG HA H 3.912 0.005 1 139 22 22 ARG C C 178.468 0.02 1 140 22 22 ARG CA C 58.977 0.007 1 141 22 22 ARG CB C 29.833 0.007 1 142 22 22 ARG N N 116.970 0.011 1 143 23 23 ASP H H 8.249 0.006 1 144 23 23 ASP HA H 4.369 0.001 1 145 23 23 ASP HB2 H 2.692 0.005 2 146 23 23 ASP HB3 H 2.802 0.005 2 147 23 23 ASP C C 178.364 0.02 1 148 23 23 ASP CA C 57.038 0.036 1 149 23 23 ASP CB C 39.992 0.005 1 150 23 23 ASP N N 119.321 0.045 1 151 24 24 ALA H H 7.959 0.0 1 152 24 24 ALA HA H 4.232 0.003 1 153 24 24 ALA HB H 1.516 0.005 1 154 24 24 ALA C C 179.902 0.02 1 155 24 24 ALA CA C 54.787 0.013 1 156 24 24 ALA CB C 18.221 0.009 1 157 24 24 ALA N N 122.266 0.02 1 158 25 25 LEU H H 8.141 0.001 1 159 25 25 LEU HA H 4.035 0.005 1 160 25 25 LEU HB2 H 1.648 0.005 2 161 25 25 LEU HB3 H 1.877 0.005 2 162 25 25 LEU C C 179.160 0.02 1 163 25 25 LEU CA C 57.554 0.006 1 164 25 25 LEU CB C 41.467 0.019 1 165 25 25 LEU N N 117.775 0.015 1 166 26 26 ASP H H 8.115 0.002 1 167 26 26 ASP HA H 4.467 0.003 1 168 26 26 ASP HB2 H 2.674 0.005 2 169 26 26 ASP HB3 H 2.847 0.005 2 170 26 26 ASP C C 178.031 0.02 1 171 26 26 ASP CA C 56.670 0.011 1 172 26 26 ASP CB C 40.508 0.009 1 173 26 26 ASP N N 118.625 0.031 1 174 27 27 ASN H H 7.848 0.0 1 175 27 27 ASN HA H 4.661 0.002 1 176 27 27 ASN HB2 H 2.878 0.005 1 177 27 27 ASN HB3 H 2.878 0.005 1 178 27 27 ASN C C 176.286 0.02 1 179 27 27 ASN CA C 54.478 0.018 1 180 27 27 ASN CB C 39.138 0.002 1 181 27 27 ASN N N 116.661 0.01 1 182 28 28 LEU H H 7.979 0.001 1 183 28 28 LEU HA H 4.294 0.005 1 184 28 28 LEU C C 177.540 0.02 1 185 28 28 LEU CA C 56.200 0.011 1 186 28 28 LEU CB C 41.875 0.004 1 187 28 28 LEU N N 120.928 0.008 1 188 29 29 ALA H H 8.253 0.001 1 189 29 29 ALA HA H 4.173 0.003 1 190 29 29 ALA HB H 1.525 0.005 1 191 29 29 ALA C C 179.662 0.02 1 192 29 29 ALA CA C 54.465 0.009 1 193 29 29 ALA CB C 18.216 0.007 1 194 29 29 ALA N N 124.207 0.015 1 195 30 30 VAL H H 7.715 0.0 1 196 30 30 VAL HA H 4.002 0.001 1 197 30 30 VAL HB H 2.256 0.005 1 198 30 30 VAL C C 176.761 0.02 1 199 30 30 VAL CA C 63.745 0.003 1 200 30 30 VAL CB C 31.743 0.004 1 201 30 30 VAL N N 115.054 0.01 1 202 31 31 LEU H H 7.600 0.001 1 203 31 31 LEU HA H 4.233 0.002 1 204 31 31 LEU C C 177.377 0.02 1 205 31 31 LEU CA C 55.827 0.023 1 206 31 31 LEU CB C 41.855 0.008 1 207 31 31 LEU N N 119.485 0.027 1 208 32 32 HIS H H 8.022 0.0 1 209 32 32 HIS HA H 4.774 0.002 1 210 32 32 HIS HB2 H 3.270 0.005 2 211 32 32 HIS HB3 H 3.375 0.005 2 212 32 32 HIS C C 175.001 0.02 1 213 32 32 HIS CA C 55.695 0.032 1 214 32 32 HIS CB C 28.985 0.025 1 215 32 32 HIS N N 116.090 0.009 1 216 33 33 THR H H 7.923 0.001 1 217 33 33 THR HA H 4.308 0.002 1 218 33 33 THR HB H 4.311 0.005 1 219 33 33 THR C C 174.759 0.02 1 220 33 33 THR CA C 62.264 0.006 1 221 33 33 THR CB C 69.629 0.006 1 222 33 33 THR N N 113.386 0.007 1 223 34 34 ALA H H 8.168 0.001 1 224 34 34 ALA HA H 4.298 0.001 1 225 34 34 ALA HB H 1.427 0.005 1 226 34 34 ALA C C 177.983 0.02 1 227 34 34 ALA CA C 52.982 0.003 1 228 34 34 ALA CB C 18.906 0.012 1 229 34 34 ALA N N 125.195 0.006 1 230 35 35 GLU H H 8.224 0.002 1 231 35 35 GLU HA H 4.248 0.001 1 232 35 35 GLU C C 176.547 0.02 1 233 35 35 GLU CA C 56.670 0.013 1 234 35 35 GLU CB C 29.842 0.005 1 235 35 35 GLU N N 118.792 0.008 1 236 36 36 ALA H H 8.123 0.001 1 237 36 36 ALA HA H 4.275 0.001 1 238 36 36 ALA HB H 1.415 0.005 1 239 36 36 ALA C C 178.267 0.02 1 240 36 36 ALA CA C 52.849 0.002 1 241 36 36 ALA CB C 18.881 0.006 1 242 36 36 ALA N N 123.547 0.011 1 243 37 37 GLY H H 8.230 0.001 1 244 37 37 GLY HA2 H 4.016 0.0 2 245 37 37 GLY HA3 H 3.930 0.004 2 246 37 37 GLY C C 174.852 0.02 1 247 37 37 GLY CA C 45.459 0.04 1 248 37 37 GLY N N 107.569 0.007 1 249 38 38 GLY H H 8.178 0.001 1 250 38 38 GLY HA2 H 3.991 0.001 1 251 38 38 GLY C C 174.481 0.02 1 252 38 38 GLY CA C 45.418 0.017 1 253 38 38 GLY N N 108.328 0.01 1 254 39 39 ARG H H 8.054 0.001 1 255 39 39 ARG HA H 4.272 0.001 1 256 39 39 ARG HB2 H 1.757 0.005 1 257 39 39 ARG HB3 H 1.757 0.005 1 258 39 39 ARG C C 176.375 0.02 1 259 39 39 ARG CA C 56.543 0.005 1 260 39 39 ARG CB C 30.537 0.01 1 261 39 39 ARG N N 119.951 0.011 1 262 40 40 ALA H H 8.175 0.001 1 263 40 40 ALA HA H 4.261 0.003 1 264 40 40 ALA HB H 1.331 0.005 1 265 40 40 ALA C C 177.449 0.02 1 266 40 40 ALA CA C 52.879 0.007 1 267 40 40 ALA CB C 18.939 0.006 1 268 40 40 ALA N N 123.063 0.007 1 269 41 41 TYR H H 7.861 0.0 1 270 41 41 TYR HA H 4.437 0.003 1 271 41 41 TYR C C 175.786 0.02 1 272 41 41 TYR CA C 58.358 0.008 1 273 41 41 TYR CB C 38.338 0.02 1 274 41 41 TYR N N 117.574 0.012 1 275 42 42 ASN H H 8.064 0.001 1 276 42 42 ASN HA H 4.548 0.001 1 277 42 42 ASN HB2 H 2.716 0.005 1 278 42 42 ASN HB3 H 2.716 0.005 1 279 42 42 ASN C C 175.417 0.02 1 280 42 42 ASN CA C 53.761 0.008 1 281 42 42 ASN CB C 38.662 0.02 1 282 42 42 ASN N N 118.511 0.012 1 283 43 43 HIS H H 7.990 0.001 1 284 43 43 HIS HA H 4.551 0.005 1 285 43 43 HIS HB2 H 3.162 0.005 2 286 43 43 HIS HB3 H 3.260 0.005 2 287 43 43 HIS C C 174.579 0.02 1 288 43 43 HIS CA C 56.184 0.001 1 289 43 43 HIS CB C 28.883 0.009 1 290 43 43 HIS N N 117.964 0.018 1 291 44 44 ALA H H 8.048 0.0 1 292 44 44 ALA HA H 4.290 0.001 1 293 44 44 ALA HB H 1.403 0.005 1 294 44 44 ALA C C 178.055 0.02 1 295 44 44 ALA CA C 53.030 0.014 1 296 44 44 ALA CB C 19.154 0.004 1 297 44 44 ALA N N 122.753 0.01 1 298 45 45 LEU H H 8.055 0.001 1 299 45 45 LEU HA H 4.270 0.003 1 300 45 45 LEU HB2 H 1.628 0.005 2 301 45 45 LEU HB3 H 1.705 0.005 2 302 45 45 LEU C C 177.726 0.02 1 303 45 45 LEU CA C 55.631 0.005 1 304 45 45 LEU CB C 41.661 0.032 1 305 45 45 LEU N N 119.077 0.013 1 306 46 46 SER H H 7.921 0.001 1 307 46 46 SER HA H 4.379 0.002 1 308 46 46 SER HB2 H 3.868 0.005 2 309 46 46 SER HB3 H 3.911 0.005 2 310 46 46 SER C C 174.529 0.02 1 311 46 46 SER CA C 58.739 0.01 1 312 46 46 SER CB C 63.649 0.008 1 313 46 46 SER N N 114.184 0.017 1 314 47 47 GLU H H 8.099 0.001 1 315 47 47 GLU HA H 4.356 0.004 1 316 47 47 GLU HB2 H 1.915 0.005 2 317 47 47 GLU HB3 H 2.143 0.005 2 318 47 47 GLU C C 175.554 0.02 1 319 47 47 GLU CA C 56.089 0.001 1 320 47 47 GLU CB C 30.108 0.002 1 321 47 47 GLU N N 121.985 0.007 1 322 48 48 LEU H H 7.625 0.0 1 323 48 48 LEU HA H 4.134 0.001 1 324 48 48 LEU HB2 H 1.579 0.005 1 325 48 48 LEU HB3 H 1.579 0.005 1 326 48 48 LEU CA C 56.760 0.002 1 327 48 48 LEU CB C 43.001 0.018 1 328 48 48 LEU N N 127.757 0.006 1 stop_ save_