data_25179 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of the wt NS4A N-terminal domain of DENV ; _BMRB_accession_number 25179 _BMRB_flat_file_name bmr25179.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" 154 "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 25180 'mutant NS4A N-terminal domain of DENV (L6E;M10E)' 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 Schuenke Sven . . 3 Schwarten Melanie . . 4 Thiagarajan Pallavi . . 5 Hoffmann Silke . . 6 Sklan Ella H. . 7 Willbold Dieter . . 8 Koenig Bernd W. . 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 wtNS4A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label wtNS4A $wtNS4A stop_ _System_molecular_weight 5226.9633 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_wtNS4A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common wtNS4A _Molecular_mass 5226.9633 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; SLTLNLITEMGRLPTFMTQK 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 LEU 7 7 ILE 8 8 THR 9 9 GLU 10 10 MET 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 2015-11-25 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 25586 Molecule_1 100.00 48 100.00 100.00 8.98e-25 DBJ BAD42415 "polyprotein [Dengue virus 2]" 100.00 3391 97.92 100.00 1.48e-21 DBJ BAD42416 "polyprotein [Dengue virus 2]" 100.00 3391 97.92 100.00 1.48e-21 DBJ BAD42417 "polyprotein [Dengue virus 2]" 100.00 3391 97.92 100.00 1.48e-21 DBJ BAH86603 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.19e-22 DBJ BAH86604 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.28e-22 EMBL CAD31751 "DEN2 polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.76e-22 EMBL CAI92123 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.28e-22 EMBL CAR65133 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.63e-22 EMBL CAR65134 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.76e-22 EMBL CAR65135 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.19e-22 GB AAA42941 "viral polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.55e-22 GB AAA42942 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.38e-22 GB AAA42962 "polyprotein [Dengue virus 2]" 100.00 3388 97.92 100.00 1.10e-21 GB AAA73185 "nonstructural protein 5 [Dengue virus 2]" 100.00 3391 100.00 100.00 2.63e-22 GB AAA73186 "nonstructural protein 5 [Dengue virus 2]" 100.00 3391 97.92 100.00 1.13e-21 REF NP_056776 "flavivirus polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.63e-22 REF NP_739588 "Nonstructural protein NS4A [Dengue virus 2]" 100.00 127 100.00 100.00 1.68e-24 SP P07564 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 100.00 100.00 3.38e-22 SP P12823 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3388 97.92 100.00 1.10e-21 SP P14337 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 97.92 97.92 1.07e-21 SP P14340 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 100.00 100.00 2.55e-22 SP P29990 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 100.00 100.00 2.63e-22 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 $wtNS4A 'Dengue virus 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 $wtNS4A '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 $wtNS4A 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 $wtNS4A 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 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NMR_sample save_ save_HNHA_(H[N[ca[HA]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNHA (H[N[ca[HA]]])' _Sample_label $NMR_sample save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_ save_2D_1H-13C_HSQC/HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $NMR_sample save_ save_2D_1H-15N_HSQC/HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $NMR_sample 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 HNCACB' 'HNHA (H[N[ca[HA]]])' '3D HNCO' '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 wtNS4A _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 HA H 4.248 0.005 1 2 1 1 SER HB2 H 4.000 0.005 2 3 1 1 SER HB3 H 4.051 0.005 2 4 1 1 SER C C 170.822 0.02 1 5 1 1 SER CA C 57.241 0.006 1 6 1 1 SER CB C 63.194 0.002 1 7 2 2 LEU H H 8.525 0.003 1 8 2 2 LEU HA H 4.454 0.002 1 9 2 2 LEU HB2 H 1.586 0.005 2 10 2 2 LEU HB3 H 1.733 0.005 2 11 2 2 LEU C C 176.418 0.02 1 12 2 2 LEU CA C 55.615 0.012 1 13 2 2 LEU CB C 42.479 0.003 1 14 2 2 LEU N N 123.057 0.011 1 15 3 3 THR H H 7.906 0.003 1 16 3 3 THR HA H 4.407 0.005 1 17 3 3 THR HB H 4.285 0.005 1 18 3 3 THR C C 174.610 0.02 1 19 3 3 THR CA C 61.475 0.01 1 20 3 3 THR CB C 70.168 0.013 1 21 3 3 THR N N 113.726 0.021 1 22 4 4 LEU H H 8.052 0.002 1 23 4 4 LEU HA H 4.268 0.003 1 24 4 4 LEU C C 177.458 0.02 1 25 4 4 LEU CA C 55.967 0.017 1 26 4 4 LEU CB C 41.706 0.01 1 27 4 4 LEU N N 121.424 0.007 1 28 5 5 ASN H H 8.290 0.001 1 29 5 5 ASN HA H 4.558 0.003 1 30 5 5 ASN HB2 H 2.785 0.005 2 31 5 5 ASN HB3 H 2.824 0.005 2 32 5 5 ASN C C 176.096 0.02 1 33 5 5 ASN CA C 54.892 0.018 1 34 5 5 ASN CB C 38.137 0.005 1 35 5 5 ASN N N 118.091 0.01 1 36 6 6 LEU H H 7.973 0.002 1 37 6 6 LEU HA H 4.130 0.001 1 38 6 6 LEU HB2 H 1.595 0.005 2 39 6 6 LEU HB3 H 1.795 0.005 2 40 6 6 LEU C C 178.046 0.02 1 41 6 6 LEU CA C 57.280 0.012 1 42 6 6 LEU CB C 42.335 0.012 1 43 6 6 LEU N N 119.420 0.006 1 44 7 7 ILE H H 7.659 0.002 1 45 7 7 ILE HA H 3.989 0.001 1 46 7 7 ILE HB H 2.034 0.005 1 47 7 7 ILE C C 177.407 0.02 1 48 7 7 ILE CA C 62.998 0.019 1 49 7 7 ILE CB C 37.813 0.005 1 50 7 7 ILE N N 116.143 0.011 1 51 8 8 THR H H 7.833 0.002 1 52 8 8 THR HA H 4.166 0.005 1 53 8 8 THR HB H 4.331 0.005 1 54 8 8 THR C C 176.088 0.02 1 55 8 8 THR CA C 63.989 0.022 1 56 8 8 THR CB C 68.942 0.022 1 57 8 8 THR N N 112.899 0.023 1 58 9 9 GLU H H 7.927 0.001 1 59 9 9 GLU HA H 4.330 0.004 1 60 9 9 GLU HB2 H 1.993 0.005 2 61 9 9 GLU HB3 H 2.170 0.005 2 62 9 9 GLU C C 177.207 0.02 1 63 9 9 GLU CA C 56.882 0.033 1 64 9 9 GLU CB C 29.459 0.011 1 65 9 9 GLU N N 120.374 0.047 1 66 10 10 MET H H 7.915 0.001 1 67 10 10 MET HA H 4.325 0.0 1 68 10 10 MET HB2 H 2.162 0.005 1 69 10 10 MET HB3 H 2.162 0.005 1 70 10 10 MET C C 177.239 0.02 1 71 10 10 MET CA C 56.924 0.004 1 72 10 10 MET CB C 32.707 0.006 1 73 10 10 MET N N 118.452 0.017 1 74 11 11 GLY H H 8.105 0.002 1 75 11 11 GLY HA2 H 3.931 0.001 2 76 11 11 GLY HA3 H 4.002 0.0 2 77 11 11 GLY C C 174.140 0.02 1 78 11 11 GLY CA C 45.957 0.003 1 79 11 11 GLY N N 107.285 0.022 1 80 12 12 ARG H H 7.844 0.001 1 81 12 12 ARG HA H 4.379 0.002 1 82 12 12 ARG HB2 H 1.795 0.005 2 83 12 12 ARG HB3 H 1.970 0.005 2 84 12 12 ARG C C 176.317 0.02 1 85 12 12 ARG CA C 55.992 0.017 1 86 12 12 ARG CB C 31.155 0.006 1 87 12 12 ARG N N 118.059 0.015 1 88 13 13 LEU H H 7.914 0.002 1 89 13 13 LEU HA H 4.403 0.006 1 90 13 13 LEU HB2 H 1.493 0.005 2 91 13 13 LEU HB3 H 1.776 0.005 2 92 13 13 LEU CA C 54.542 0.069 1 93 13 13 LEU CB C 41.092 0.002 1 94 13 13 LEU N N 119.783 0.033 1 95 14 14 PRO C C 177.824 0.02 1 96 15 15 THR H H 8.242 0.003 1 97 15 15 THR HA H 4.109 0.005 1 98 15 15 THR HB H 4.210 0.005 1 99 15 15 THR C C 175.996 0.02 1 100 15 15 THR CA C 64.831 0.03 1 101 15 15 THR CB C 68.799 0.063 1 102 15 15 THR N N 116.190 0.009 1 103 16 16 PHE H H 8.054 0.002 1 104 16 16 PHE HA H 4.516 0.005 1 105 16 16 PHE C C 176.902 0.02 1 106 16 16 PHE CA C 59.493 0.002 1 107 16 16 PHE CB C 38.341 0.02 1 108 16 16 PHE N N 119.022 0.026 1 109 17 17 MET H H 7.535 0.004 1 110 17 17 MET HB2 H 1.965 0.005 2 111 17 17 MET HB3 H 2.006 0.005 2 112 17 17 MET C C 177.152 0.02 1 113 17 17 MET CA C 57.515 0.012 1 114 17 17 MET CB C 32.548 0.004 1 115 17 17 MET N N 117.950 0.032 1 116 18 18 THR H H 7.810 0.002 1 117 18 18 THR HA H 3.946 0.002 1 118 18 18 THR HB H 4.306 0.005 1 119 18 18 THR C C 176.370 0.02 1 120 18 18 THR CA C 64.950 0.025 1 121 18 18 THR CB C 68.356 0.035 1 122 18 18 THR N N 111.669 0.025 1 123 19 19 GLN H H 8.197 0.002 1 124 19 19 GLN HA H 4.031 0.007 1 125 19 19 GLN HB2 H 2.090 0.005 2 126 19 19 GLN HB3 H 2.187 0.005 2 127 19 19 GLN C C 177.574 0.02 1 128 19 19 GLN CA C 58.313 0.012 1 129 19 19 GLN CB C 28.327 0.005 1 130 19 19 GLN N N 120.587 0.032 1 131 20 20 LYS H H 7.671 0.002 1 132 20 20 LYS HA H 4.188 0.005 1 133 20 20 LYS HB2 H 1.821 0.005 2 134 20 20 LYS HB3 H 1.913 0.005 2 135 20 20 LYS C C 178.791 0.02 1 136 20 20 LYS CA C 58.146 0.03 1 137 20 20 LYS CB C 31.965 0.013 1 138 20 20 LYS N N 118.016 0.009 1 139 21 21 ALA H H 7.952 0.001 1 140 21 21 ALA HA H 4.015 0.005 1 141 21 21 ALA HB H 1.461 0.005 1 142 21 21 ALA C C 178.241 0.02 1 143 21 21 ALA CA C 55.117 0.01 1 144 21 21 ALA CB C 18.362 0.015 1 145 21 21 ALA N N 120.751 0.051 1 146 22 22 ARG H H 8.058 0.002 1 147 22 22 ARG HA H 3.908 0.005 1 148 22 22 ARG C C 178.491 0.02 1 149 22 22 ARG CA C 59.036 0.018 1 150 22 22 ARG CB C 29.839 0.009 1 151 22 22 ARG N N 117.008 0.007 1 152 23 23 ASP H H 8.255 0.002 1 153 23 23 ASP HA H 4.368 0.004 1 154 23 23 ASP HB2 H 2.693 0.005 2 155 23 23 ASP HB3 H 2.805 0.005 2 156 23 23 ASP C C 178.390 0.02 1 157 23 23 ASP CA C 57.064 0.009 1 158 23 23 ASP CB C 40.016 0.009 1 159 23 23 ASP N N 119.291 0.024 1 160 24 24 ALA H H 7.947 0.0 1 161 24 24 ALA HA H 4.238 0.002 1 162 24 24 ALA HB H 1.527 0.005 1 163 24 24 ALA C C 179.941 0.02 1 164 24 24 ALA CA C 54.820 0.014 1 165 24 24 ALA CB C 18.282 0.011 1 166 24 24 ALA N N 122.274 0.007 1 167 25 25 LEU H H 8.133 0.002 1 168 25 25 LEU HA H 4.037 0.006 1 169 25 25 LEU HB2 H 1.657 0.005 2 170 25 25 LEU HB3 H 1.881 0.005 2 171 25 25 LEU C C 179.143 0.02 1 172 25 25 LEU CA C 57.620 0.011 1 173 25 25 LEU CB C 41.535 0.013 1 174 25 25 LEU N N 117.831 0.034 1 175 26 26 ASP H H 8.106 0.002 1 176 26 26 ASP HA H 4.463 0.0 1 177 26 26 ASP HB2 H 2.682 0.005 2 178 26 26 ASP HB3 H 2.855 0.005 2 179 26 26 ASP C C 178.022 0.02 1 180 26 26 ASP CA C 56.715 0.009 1 181 26 26 ASP CB C 40.506 0.002 1 182 26 26 ASP N N 118.527 0.049 1 183 27 27 ASN H H 7.840 0.001 1 184 27 27 ASN HA H 4.667 0.002 1 185 27 27 ASN HB2 H 2.886 0.005 1 186 27 27 ASN HB3 H 2.886 0.005 1 187 27 27 ASN C C 176.296 0.02 1 188 27 27 ASN CA C 54.525 0.015 1 189 27 27 ASN CB C 39.182 0.006 1 190 27 27 ASN N N 116.608 0.018 1 191 28 28 LEU H H 7.965 0.001 1 192 28 28 LEU HA H 4.295 0.002 1 193 28 28 LEU C C 177.581 0.02 1 194 28 28 LEU CA C 56.250 0.022 1 195 28 28 LEU CB C 41.933 0.014 1 196 28 28 LEU N N 120.900 0.056 1 197 29 29 ALA H H 8.263 0.003 1 198 29 29 ALA HA H 4.179 0.001 1 199 29 29 ALA HB H 1.521 0.005 1 200 29 29 ALA C C 179.698 0.02 1 201 29 29 ALA CA C 54.538 0.009 1 202 29 29 ALA CB C 18.261 0.005 1 203 29 29 ALA N N 124.190 0.02 1 204 30 30 VAL H H 7.716 0.003 1 205 30 30 VAL HA H 4.001 0.005 1 206 30 30 VAL HB H 2.260 0.005 1 207 30 30 VAL C C 176.798 0.02 1 208 30 30 VAL CA C 63.820 0.019 1 209 30 30 VAL CB C 31.785 0.01 1 210 30 30 VAL N N 115.052 0.026 1 211 31 31 LEU H H 7.597 0.004 1 212 31 31 LEU HA H 4.230 0.002 1 213 31 31 LEU C C 177.397 0.02 1 214 31 31 LEU CA C 55.880 0.015 1 215 31 31 LEU CB C 41.909 0.002 1 216 31 31 LEU N N 119.476 0.019 1 217 32 32 HIS H H 8.017 0.003 1 218 32 32 HIS HA H 4.780 0.004 1 219 32 32 HIS HB2 H 3.186 0.005 2 220 32 32 HIS HB3 H 3.397 0.005 2 221 32 32 HIS C C 174.943 0.02 1 222 32 32 HIS CA C 55.714 0.023 1 223 32 32 HIS CB C 28.921 0.006 1 224 32 32 HIS N N 115.996 0.039 1 225 33 33 THR H H 7.918 0.003 1 226 33 33 THR HA H 4.308 0.001 1 227 33 33 THR HB H 4.319 0.005 1 228 33 33 THR C C 174.781 0.02 1 229 33 33 THR CA C 62.332 0.007 1 230 33 33 THR CB C 69.692 0.003 1 231 33 33 THR N N 113.368 0.019 1 232 34 34 ALA H H 8.166 0.002 1 233 34 34 ALA HA H 4.297 0.005 1 234 34 34 ALA HB H 1.438 0.005 1 235 34 34 ALA C C 178.011 0.02 1 236 34 34 ALA CA C 53.049 0.013 1 237 34 34 ALA CB C 18.957 0.019 1 238 34 34 ALA N N 125.192 0.006 1 239 35 35 GLU H H 8.218 0.001 1 240 35 35 GLU HA H 4.244 0.003 1 241 35 35 GLU C C 176.556 0.02 1 242 35 35 GLU CA C 56.702 0.015 1 243 35 35 GLU CB C 29.881 0.002 1 244 35 35 GLU N N 118.754 0.011 1 245 36 36 ALA H H 8.115 0.001 1 246 36 36 ALA HA H 4.276 0.004 1 247 36 36 ALA HB H 1.414 0.005 1 248 36 36 ALA C C 178.287 0.02 1 249 36 36 ALA CA C 52.892 0.004 1 250 36 36 ALA CB C 18.926 0.003 1 251 36 36 ALA N N 123.507 0.059 1 252 37 37 GLY H H 8.222 0.001 1 253 37 37 GLY HA2 H 3.926 0.0 2 254 37 37 GLY HA3 H 4.016 0.0 2 255 37 37 GLY C C 174.889 0.02 1 256 37 37 GLY CA C 45.541 0.009 1 257 37 37 GLY N N 107.555 0.005 1 258 38 38 GLY H H 8.175 0.001 1 259 38 38 GLY HA2 H 3.991 0.003 1 260 38 38 GLY C C 174.509 0.02 1 261 38 38 GLY CA C 45.473 0.024 1 262 38 38 GLY N N 108.341 0.004 1 263 39 39 ARG H H 8.048 0.001 1 264 39 39 ARG HA H 4.266 0.001 1 265 39 39 ARG HB2 H 1.751 0.005 1 266 39 39 ARG HB3 H 1.751 0.005 1 267 39 39 ARG C C 176.378 0.02 1 268 39 39 ARG CA C 56.618 0.01 1 269 39 39 ARG CB C 30.581 0.004 1 270 39 39 ARG N N 119.939 0.007 1 271 40 40 ALA H H 8.164 0.001 1 272 40 40 ALA HA H 4.259 0.004 1 273 40 40 ALA HB H 1.334 0.005 1 274 40 40 ALA C C 177.451 0.02 1 275 40 40 ALA CA C 52.906 0.004 1 276 40 40 ALA CB C 18.993 0.004 1 277 40 40 ALA N N 123.003 0.052 1 278 41 41 TYR H H 7.856 0.001 1 279 41 41 TYR HA H 4.448 0.0 1 280 41 41 TYR C C 175.815 0.02 1 281 41 41 TYR CA C 58.398 0.014 1 282 41 41 TYR CB C 38.387 0.02 1 283 41 41 TYR N N 117.599 0.008 1 284 42 42 ASN H H 8.063 0.002 1 285 42 42 ASN HA H 4.552 0.002 1 286 42 42 ASN HB2 H 2.703 0.005 2 287 42 42 ASN HB3 H 2.733 0.005 2 288 42 42 ASN C C 175.417 0.02 1 289 42 42 ASN CA C 53.779 0.008 1 290 42 42 ASN CB C 38.678 0.012 1 291 42 42 ASN N N 118.525 0.025 1 292 43 43 HIS H H 7.995 0.002 1 293 43 43 HIS HA H 4.555 0.004 1 294 43 43 HIS HB2 H 3.167 0.005 2 295 43 43 HIS HB3 H 3.280 0.005 2 296 43 43 HIS C C 174.484 0.02 1 297 43 43 HIS CA C 56.131 0.015 1 298 43 43 HIS CB C 28.833 0.008 1 299 43 43 HIS N N 117.925 0.059 1 300 44 44 ALA H H 8.045 0.001 1 301 44 44 ALA HA H 4.292 0.004 1 302 44 44 ALA HB H 1.403 0.005 1 303 44 44 ALA C C 178.030 0.02 1 304 44 44 ALA CA C 53.026 0.003 1 305 44 44 ALA CB C 19.217 0.009 1 306 44 44 ALA N N 122.794 0.05 1 307 45 45 LEU H H 8.047 0.002 1 308 45 45 LEU HA H 4.277 0.004 1 309 45 45 LEU HB2 H 1.616 0.005 2 310 45 45 LEU HB3 H 1.712 0.005 2 311 45 45 LEU C C 177.729 0.02 1 312 45 45 LEU CA C 55.642 0.005 1 313 45 45 LEU CB C 41.774 0.005 1 314 45 45 LEU N N 119.269 0.015 1 315 46 46 SER H H 7.935 0.002 1 316 46 46 SER HA H 4.387 0.003 1 317 46 46 SER HB2 H 3.873 0.005 2 318 46 46 SER HB3 H 3.916 0.005 2 319 46 46 SER C C 174.523 0.02 1 320 46 46 SER CA C 58.736 0.012 1 321 46 46 SER CB C 63.721 0.006 1 322 46 46 SER N N 114.322 0.041 1 323 47 47 GLU H H 8.116 0.002 1 324 47 47 GLU HA H 4.356 0.001 1 325 47 47 GLU HB2 H 1.916 0.005 2 326 47 47 GLU HB3 H 2.143 0.005 2 327 47 47 GLU C C 175.562 0.02 1 328 47 47 GLU CA C 56.157 0.01 1 329 47 47 GLU CB C 30.156 0.008 1 330 47 47 GLU N N 122.087 0.021 1 331 48 48 LEU H H 7.642 0.001 1 332 48 48 LEU HA H 4.137 0.001 1 333 48 48 LEU HB2 H 1.569 0.005 2 334 48 48 LEU HB3 H 1.614 0.005 2 335 48 48 LEU CA C 56.758 0.012 1 336 48 48 LEU CB C 43.074 0.001 1 337 48 48 LEU N N 127.800 0.037 1 stop_ save_