data_6757 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C Chemical Shift assignments for BVDV NS5A membrane anchor sequence [1-28] ; _BMRB_accession_number 6757 _BMRB_flat_file_name bmr6757.str _Entry_type original _Submission_date 2005-08-02 _Accession_date 2005-08-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of the in-plane anchor domain [1-28] of BVDV NS5A' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sapay Nicolas . . 2 Montserret Roland . . 3 Penin Francois . . 4 Deleage Gilbert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 360 "13C chemical shifts" 203 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-24 original author . stop_ _Original_release_date 2006-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure and Molecular Dynamics of the In-Plane Membrane Anchor of Nonstructural Protein 5A from Bovine Viral Diarrhea Virus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16475810 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sapay Nicolas . . 2 Montserret Roland . . 3 Chipot Christophe . . 4 Brass Volker . . 5 Moradpour Darius . . 6 Deleage Gilbert . . 7 Penin Francois . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2221 _Page_last 2233 _Year 2006 _Details . loop_ _Keyword 'amphipathic alpha-helix' 'in-plane membrane anchor domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'membrane anchor domain of BVDV NS5A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'membrane anchor domain of BVDV NS5A' $BVDV_NS5A-1-28 stop_ _System_molecular_weight 3199.79 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'membrane anchor domain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BVDV_NS5A-1-28 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'BVDV NS5A[1-28]' _Molecular_mass 3199.79 _Mol_thiol_state 'not present' loop_ _Biological_function 'membrane anchor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; SGNYVLDLIYSLHKQINRGL KKIVLGWA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 ASN 4 TYR 5 VAL 6 LEU 7 ASP 8 LEU 9 ILE 10 TYR 11 SER 12 LEU 13 HIS 14 LYS 15 GLN 16 ILE 17 ASN 18 ARG 19 GLY 20 LEU 21 LYS 22 LYS 23 ILE 24 VAL 25 LEU 26 GLY 27 TRP 28 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 PDB 2AJJ "Nmr Structure Of The In-Plane Membrane Anchor Domain [1-28] Of The Monotopic Non Structural Protein 5a (Ns5a) Of Bovine Viral D" 100.00 28 100.00 100.00 8.37e-10 PDB 2AJM "Nmr Structure Of The In-Plane Membrane Anchor Domain [1-28] Of The Monotopic Nonstructural Protein 5a (Ns5a) From The Bovine Vi" 100.00 28 100.00 100.00 8.37e-10 PDB 2AJN "Nmr Structure Of The In-Plane Membrane Anchor Domain [1-28] Of The Monotopic Nonstructural Protein 5a (Ns5a) From The Bovine Vi" 100.00 28 100.00 100.00 8.37e-10 PDB 2AJO "Nmr Structure Of The In-Plane Membrane Anchor Domain [1-28] Of The Monotopic Nonstructural Protein 5a (Ns5a) From The Bovine Vi" 100.00 28 100.00 100.00 8.37e-10 GB AAC55984 "polyprotein [Bovine viral diarrhea virus 1-CP7]" 100.00 3907 100.00 100.00 1.12e-09 GB AAG00378 "polyprotein [Bovine viral diarrhea virus 1]" 100.00 3907 100.00 100.00 1.12e-09 GB AHG94955 "polyprotein [Bovine viral diarrhea virus 1]" 100.00 3898 100.00 100.00 1.28e-09 SP Q96662 "RecName: Full=Genome polyprotein; Contains: RecName: Full=N-terminal protease; Short=N-pro; AltName: Full=Autoprotease p20; Con" 100.00 3907 100.00 100.00 1.12e-09 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 $BVDV_NS5A-1-28 'Bovine Viral Diarrhea Virus' 268305 Viruses 'Not applicable' Pestivirus 'Bovine viral diarrhea virus 1' 'strain CP7' 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 _Details $BVDV_NS5A-1-28 'chemical synthesis' . . . . . 'Synthesized by the stepwise solid-phase method of Merrifield and employing Fmoc chemistry' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_TFE_50% _Saveframe_category sample _Sample_type solution _Details 'Sample in TriFluoroEthanol (TFE) 50%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BVDV_NS5A-1-28 2 mM . 2,2,2-TriFluoroEthanol-d2 50 '% v/v' 'TFE-d2 (>99%)' water 50 '% v/v' . '2,2-dimethyl-2-silapentane-5-sulfonic acid' 0.01 mM . stop_ save_ save_SDS_100_mM _Saveframe_category sample _Sample_type solution _Details 'Sample in micellar Sodium Dodecyl Sulfate (SDS) 100 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BVDV_NS5A-1-28 2 mM . 'Sodium Dodecyl Sulfate (SDS)-d25' 100 mM 'SDS-d25 (>98%)' water 100 '% v/v' . '2,2-dimethyl-2-silapentane-5-sulfonic acid' 0.01 mM . stop_ save_ ############################ # Computer software used # ############################ save_Sparky_3.110 _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller' 'University of California, San Francisco' . stop_ loop_ _Task 'Chemical shift assignment' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'Spectra processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz_Varian_Unity-plus _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-plus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_in_TFE_50%_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY in TFE 50%' _Sample_label . save_ save_1H_13C_HSQC_in_TFE_50%_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H_13C_HSQC in TFE 50%' _Sample_label . save_ save_NOESY_in_TFE_50%_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY in TFE 50%' _Sample_label . save_ save_TOCSY_in_SDS_100_mM_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY in SDS 100 mM' _Sample_label . save_ save_1H_13C_HSQC_in_SDS_100_mM_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H_13C_HSQC in SDS 100 mM' _Sample_label . save_ save_NOESY_in_SDS_100_mM_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY in SDS 100 mM' _Sample_label . save_ save_TOCSY_in_TFE_50% _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY_in_TFE_50% _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY_in_TFE_50% _Saveframe_category NMR_applied_experiment _Experiment_name NOESY_in_TFE_50% _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H_13C_HSQC_in_TFE_50% _Saveframe_category NMR_applied_experiment _Experiment_name 1H_13C_HSQC_in_TFE_50% _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY_in_SDS_100_mM _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY_in_SDS_100_mM _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY_in_SDS_100_mM _Saveframe_category NMR_applied_experiment _Experiment_name NOESY_in_SDS_100_mM _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H_13C_HSQC_in_SDS_100_mM _Saveframe_category NMR_applied_experiment _Experiment_name 1H_13C_HSQC_in_SDS_100_mM _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_303K _Saveframe_category sample_conditions _Details ; pH 4.5 temperature = 303 K ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.2 pH temperature 303 1 K stop_ save_ save_313K _Saveframe_category sample_conditions _Details ; pH 4.5 temperature = 313 K ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.2 pH temperature 313 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_chemical_shifts_in_TFE_50% _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Sparky_3.110 stop_ loop_ _Experiment_label 'TOCSY in TFE 50%' '1H_13C_HSQC in TFE 50%' 'NOESY in TFE 50%' stop_ loop_ _Sample_label $TFE_50% stop_ _Sample_conditions_label $303K _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'membrane anchor domain of BVDV NS5A' _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 4.25 0.01 1 2 1 1 SER HB2 H 4.08 0.01 1 3 1 1 SER HB3 H 4.08 0.01 1 4 1 1 SER CA C 58.15 0.05 1 5 2 2 GLY H H 8.65 0.01 1 6 2 2 GLY HA2 H 4.03 0.01 1 7 2 2 GLY HA3 H 4.03 0.01 1 8 2 2 GLY CA C 46.17 0.05 1 9 3 3 ASN H H 8.11 0.01 1 10 3 3 ASN HA H 4.74 0.01 1 11 3 3 ASN HB2 H 2.79 0.03 2 12 3 3 ASN HB3 H 2.92 0.03 2 13 3 3 ASN CB C 39.64 0.01 1 14 4 4 TYR H H 8.05 0.01 1 15 4 4 TYR HA H 4.43 0.01 1 16 4 4 TYR HB2 H 3.13 0.01 1 17 4 4 TYR HB3 H 3.13 0.01 1 18 4 4 TYR HD1 H 7.17 0.01 1 19 4 4 TYR HD2 H 7.17 0.01 1 20 4 4 TYR HE1 H 6.85 0.02 1 21 4 4 TYR HE2 H 6.85 0.02 1 22 4 4 TYR CA C 61.49 0.05 1 23 4 4 TYR CB C 39.23 0.05 1 24 4 4 TYR CD1 C 133.79 0.05 1 25 4 4 TYR CD2 C 133.79 0.05 1 26 4 4 TYR CE1 C 119.12 0.05 1 27 4 4 TYR CE2 C 119.12 0.05 1 28 5 5 VAL H H 7.65 0.01 1 29 5 5 VAL HA H 3.69 0.01 1 30 5 5 VAL HB H 2.13 0.01 1 31 5 5 VAL HG1 H 1.04 0.02 1 32 5 5 VAL HG2 H 0.98 0.02 1 33 5 5 VAL CA C 67.48 0.05 1 34 5 5 VAL CB C 32.53 0.05 1 35 5 5 VAL CG1 C 21.90 0.05 2 36 5 5 VAL CG2 C 21.60 0.05 2 37 6 6 LEU H H 7.57 0.01 1 38 6 6 LEU HA H 4.09 0.01 1 39 6 6 LEU HB2 H 1.65 0.01 1 40 6 6 LEU HB3 H 1.65 0.01 1 41 6 6 LEU HG H 1.68 0.01 1 42 6 6 LEU HD1 H 0.96 0.01 1 43 6 6 LEU HD2 H 0.90 0.01 1 44 6 6 LEU CA C 59.45 0.05 1 45 6 6 LEU CB C 42.27 0.05 1 46 6 6 LEU CG C 27.85 0.05 1 47 6 6 LEU CD1 C 24.77 0.05 2 48 6 6 LEU CD2 C 23.75 0.05 2 49 7 7 ASP H H 7.96 0.01 1 50 7 7 ASP HA H 4.49 0.01 1 51 7 7 ASP HB2 H 2.91 0.01 2 52 7 7 ASP HB3 H 3.11 0.01 2 53 7 7 ASP CA C 57.11 0.05 1 54 7 7 ASP CB C 38.36 0.05 1 55 8 8 LEU H H 8.15 0.01 1 56 8 8 LEU HA H 4.18 0.01 1 57 8 8 LEU HB2 H 1.82 0.01 2 58 8 8 LEU HB3 H 1.97 0.01 2 59 8 8 LEU HG H 1.69 0.01 1 60 8 8 LEU HD1 H 0.96 0.01 1 61 8 8 LEU HD2 H 0.96 0.01 1 62 8 8 LEU CA C 59.66 0.05 1 63 8 8 LEU CB C 42.60 0.01 1 64 8 8 LEU CG C 27.91 0.05 1 65 8 8 LEU CD1 C 24.77 0.05 2 66 8 8 LEU CD2 C 24.36 0.05 2 67 9 9 ILE H H 8.48 0.01 1 68 9 9 ILE HA H 3.73 0.01 1 69 9 9 ILE HB H 2.04 0.01 1 70 9 9 ILE HG12 H 1.26 0.01 2 71 9 9 ILE HG13 H 1.88 0.01 2 72 9 9 ILE HG2 H 0.94 0.01 1 73 9 9 ILE HD1 H 0.89 0.01 1 74 9 9 ILE CA C 66.71 0.05 1 75 9 9 ILE CB C 38.86 0.05 1 76 9 9 ILE CG1 C 29.59 0.05 1 77 9 9 ILE CG2 C 17.57 0.05 1 78 9 9 ILE CD1 C 13.21 0.05 1 79 10 10 TYR H H 8.92 0.01 1 80 10 10 TYR HA H 4.28 0.01 1 81 10 10 TYR HB2 H 3.24 0.01 2 82 10 10 TYR HB3 H 3.26 0.01 1 83 10 10 TYR HD1 H 7.18 0.01 1 84 10 10 TYR HD2 H 7.18 0.01 1 85 10 10 TYR HE1 H 6.87 0.02 1 86 10 10 TYR HE2 H 6.87 0.02 1 87 10 10 TYR CA C 62.62 0.05 1 88 10 10 TYR CB C 39.13 0.05 1 89 10 10 TYR CD1 C 133.79 0.05 1 90 10 10 TYR CD2 C 133.79 0.05 1 91 10 10 TYR CE1 C 118.82 0.05 1 92 10 10 TYR CE2 C 118.82 0.05 1 93 11 11 SER H H 8.40 0.01 1 94 11 11 SER HA H 4.30 0.01 1 95 11 11 SER HB2 H 4.07 0.01 2 96 11 11 SER HB3 H 4.15 0.01 2 97 11 11 SER CA C 63.86 0.05 1 98 11 11 SER CB C 63.88 0.08 1 99 12 12 LEU H H 8.81 0.01 1 100 12 12 LEU HA H 4.19 0.01 1 101 12 12 LEU HB2 H 1.63 0.01 2 102 12 12 LEU HB3 H 1.94 0.01 2 103 12 12 LEU HG H 1.81 0.01 1 104 12 12 LEU HD1 H 0.90 0.01 1 105 12 12 LEU HD2 H 0.90 0.01 1 106 12 12 LEU CA C 59.09 0.05 1 107 12 12 LEU CB C 42.68 0.05 1 108 12 12 LEU CG C 27.69 0.05 1 109 12 12 LEU CD1 C 24.85 0.05 2 110 12 12 LEU CD2 C 23.75 0.05 2 111 13 13 HIS H H 8.36 0.01 1 112 13 13 HIS HA H 4.24 0.01 1 113 13 13 HIS HB2 H 3.32 0.01 2 114 13 13 HIS HB3 H 3.41 0.01 2 115 13 13 HIS HD2 H 7.31 0.01 1 116 13 13 HIS HE1 H 8.46 0.01 1 117 13 13 HIS CA C 60.53 0.05 1 118 13 13 HIS CB C 28.58 0.01 1 119 13 13 HIS CD2 C 120.59 0.05 1 120 13 13 HIS CE1 C 136.63 0.05 1 121 14 14 LYS H H 8.21 0.01 1 122 14 14 LYS HA H 4.04 0.01 1 123 14 14 LYS HB2 H 1.90 0.01 1 124 14 14 LYS HB3 H 1.90 0.01 1 125 14 14 LYS HG2 H 1.36 0.01 2 126 14 14 LYS HG3 H 1.47 0.01 2 127 14 14 LYS HD2 H 1.69 0.01 1 128 14 14 LYS HD3 H 1.69 0.01 1 129 14 14 LYS HE2 H 2.93 0.01 1 130 14 14 LYS HE3 H 2.93 0.01 1 131 14 14 LYS CA C 60.25 0.05 1 132 14 14 LYS CB C 33.02 0.05 1 133 14 14 LYS CG C 25.68 0.01 1 134 14 14 LYS CD C 30.18 0.05 1 135 14 14 LYS CE C 43.03 0.05 1 136 15 15 GLN H H 8.05 0.01 1 137 15 15 GLN HA H 4.18 0.01 1 138 15 15 GLN HB2 H 2.27 0.01 1 139 15 15 GLN HB3 H 2.27 0.01 1 140 15 15 GLN HG2 H 2.50 0.01 1 141 15 15 GLN HG3 H 2.50 0.01 1 142 15 15 GLN HE21 H 7.10 0.01 2 143 15 15 GLN HE22 H 6.57 0.01 2 144 15 15 GLN CA C 59.59 0.05 1 145 15 15 GLN CB C 29.57 0.05 1 146 15 15 GLN CG C 34.41 0.05 1 147 16 16 ILE H H 8.39 0.01 1 148 16 16 ILE HA H 3.87 0.01 1 149 16 16 ILE HB H 1.90 0.01 1 150 16 16 ILE HG12 H 1.17 0.01 2 151 16 16 ILE HG13 H 1.75 0.01 2 152 16 16 ILE HG2 H 0.94 0.01 1 153 16 16 ILE HD1 H 0.81 0.01 1 154 16 16 ILE CA C 65.64 0.05 1 155 16 16 ILE CB C 39.19 0.05 1 156 16 16 ILE CG1 C 29.56 0.01 1 157 16 16 ILE CG2 C 17.57 0.05 1 158 16 16 ILE CD1 C 13.32 0.05 1 159 17 17 ASN H H 8.11 0.01 1 160 17 17 ASN HA H 4.49 0.01 1 161 17 17 ASN HB2 H 2.82 0.03 2 162 17 17 ASN HB3 H 2.85 0.01 1 163 17 17 ASN CA C 57.11 0.05 1 164 17 17 ASN CB C 39.78 0.05 1 165 18 18 ARG H H 8.02 0.01 1 166 18 18 ARG HA H 4.14 0.01 1 167 18 18 ARG HB2 H 2.00 0.01 1 168 18 18 ARG HB3 H 2.00 0.01 1 169 18 18 ARG HG2 H 1.72 0.01 2 170 18 18 ARG HG3 H 1.87 0.01 2 171 18 18 ARG HD2 H 3.25 0.01 1 172 18 18 ARG HD3 H 3.25 0.01 1 173 18 18 ARG HE H 7.28 0.01 1 174 18 18 ARG CA C 59.86 0.05 1 175 18 18 ARG CB C 31.18 0.05 1 176 18 18 ARG CG C 28.40 0.05 1 177 18 18 ARG CD C 44.50 0.05 1 178 19 19 GLY H H 8.19 0.01 1 179 19 19 GLY HA2 H 3.94 0.01 1 180 19 19 GLY HA3 H 3.94 0.01 1 181 19 19 GLY CA C 47.41 0.05 1 182 20 20 LEU H H 8.22 0.01 1 183 20 20 LEU HA H 4.25 0.01 1 184 20 20 LEU HB2 H 1.62 0.01 2 185 20 20 LEU HB3 H 1.83 0.01 2 186 20 20 LEU HG H 1.65 0.01 1 187 20 20 LEU HD1 H 0.94 0.01 1 188 20 20 LEU HD2 H 0.94 0.01 1 189 20 20 LEU CA C 58.55 0.05 1 190 20 20 LEU CB C 42.99 0.05 1 191 20 20 LEU CG C 27.88 0.05 1 192 20 20 LEU CD1 C 25.23 0.05 2 193 20 20 LEU CD2 C 23.75 0.05 2 194 21 21 LYS H H 7.89 0.01 1 195 21 21 LYS HA H 4.03 0.01 1 196 21 21 LYS HB2 H 1.92 0.01 1 197 21 21 LYS HB3 H 1.92 0.01 1 198 21 21 LYS HG2 H 1.46 0.01 2 199 21 21 LYS HG3 H 1.59 0.01 2 200 21 21 LYS HD2 H 1.70 0.01 1 201 21 21 LYS HD3 H 1.70 0.01 1 202 21 21 LYS HE2 H 2.97 0.01 1 203 21 21 LYS HE3 H 2.97 0.01 1 204 21 21 LYS CA C 59.97 0.05 1 205 21 21 LYS CB C 33.38 0.05 1 206 21 21 LYS CG C 26.19 0.05 1 207 21 21 LYS CD C 30.18 0.05 1 208 21 21 LYS CE C 43.05 0.05 1 209 22 22 LYS H H 7.71 0.01 1 210 22 22 LYS HA H 4.10 0.01 1 211 22 22 LYS HB2 H 1.96 0.01 1 212 22 22 LYS HB3 H 1.96 0.01 1 213 22 22 LYS HG2 H 1.47 0.01 2 214 22 22 LYS HG3 H 1.57 0.01 2 215 22 22 LYS HD2 H 1.72 0.01 1 216 22 22 LYS HD3 H 1.72 0.01 1 217 22 22 LYS HE2 H 2.99 0.01 1 218 22 22 LYS HE3 H 2.99 0.01 1 219 22 22 LYS HZ H 7.59 0.01 1 220 22 22 LYS CA C 58.83 0.05 1 221 22 22 LYS CB C 33.46 0.05 1 222 22 22 LYS CG C 25.96 0.05 1 223 22 22 LYS CD C 30.18 0.05 1 224 22 22 LYS CE C 43.24 0.05 1 225 23 23 ILE H H 7.75 0.01 1 226 23 23 ILE HA H 3.95 0.01 1 227 23 23 ILE HB H 2.04 0.01 1 228 23 23 ILE HG12 H 1.21 0.01 2 229 23 23 ILE HG13 H 1.71 0.01 2 230 23 23 ILE HG2 H 0.93 0.01 1 231 23 23 ILE HD1 H 0.89 0.01 1 232 23 23 ILE CA C 64.55 0.05 1 233 23 23 ILE CB C 39.52 0.05 1 234 23 23 ILE CG1 C 29.12 0.01 1 235 23 23 ILE CG2 C 17.57 0.05 1 236 23 23 ILE CD1 C 13.02 0.05 1 237 24 24 VAL H H 8.06 0.01 1 238 24 24 VAL HA H 3.85 0.01 1 239 24 24 VAL HB H 2.12 0.01 1 240 24 24 VAL HG1 H 1.03 0.02 1 241 24 24 VAL HG2 H 0.97 0.02 1 242 24 24 VAL CA C 65.64 0.05 1 243 24 24 VAL CB C 33.26 0.05 1 244 24 24 VAL CG1 C 22.83 0.05 2 245 24 24 VAL CG2 C 21.29 0.05 2 246 25 25 LEU H H 7.96 0.01 1 247 25 25 LEU HA H 4.35 0.01 1 248 25 25 LEU HB2 H 1.47 0.01 2 249 25 25 LEU HB3 H 1.72 0.01 2 250 25 25 LEU HG H 1.74 0.01 1 251 25 25 LEU HD1 H 0.85 0.01 1 252 25 25 LEU HD2 H 0.89 0.01 1 253 25 25 LEU CA C 56.64 0.05 1 254 25 25 LEU CB C 43.05 0.01 1 255 25 25 LEU CG C 27.81 0.05 1 256 25 25 LEU CD1 C 25.62 0.05 2 257 25 25 LEU CD2 C 23.30 0.05 2 258 26 26 GLY H H 7.78 0.01 1 259 26 26 GLY HA2 H 3.97 0.01 1 260 26 26 GLY HA3 H 3.97 0.01 1 261 26 26 GLY CA C 46.81 0.05 1 262 27 27 TRP H H 7.75 0.01 1 263 27 27 TRP HA H 4.75 0.01 1 264 27 27 TRP HB2 H 3.34 0.01 1 265 27 27 TRP HB3 H 3.34 0.01 1 266 27 27 TRP HD1 H 7.21 0.01 1 267 27 27 TRP HE1 H 9.72 0.01 1 268 27 27 TRP HE3 H 7.63 0.01 1 269 27 27 TRP HZ2 H 7.47 0.01 1 270 27 27 TRP HZ3 H 7.23 0.01 1 271 27 27 TRP HH2 H 7.15 0.01 1 272 27 27 TRP CB C 30.73 0.05 1 273 27 27 TRP CD1 C 127.37 0.05 1 274 27 27 TRP CE3 C 121.67 0.05 1 275 27 27 TRP CZ2 C 115.26 0.05 1 276 27 27 TRP CZ3 C 125.37 0.05 1 277 27 27 TRP CH2 C 122.74 0.05 1 278 28 28 ALA H H 7.75 0.01 1 279 28 28 ALA HA H 4.33 0.01 1 280 28 28 ALA HB H 1.36 0.01 1 281 28 28 ALA CA C 52.70 0.05 1 282 28 28 ALA CB C 19.79 0.05 1 stop_ save_ save_chemical_shifts_in_SDS_100_mM _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Sparky_3.110 stop_ loop_ _Experiment_label 'TOCSY in SDS 100 mM' '1H_13C_HSQC in SDS 100 mM' 'NOESY in SDS 100 mM' stop_ loop_ _Sample_label $SDS_100_mM stop_ _Sample_conditions_label $303K _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'membrane anchor domain of BVDV NS5A' _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 4.33 0.01 1 2 1 1 SER HB2 H 4.05 0.01 1 3 1 1 SER HB3 H 4.05 0.01 1 4 1 1 SER CB C 63.51 0.05 1 5 2 2 GLY H H 8.73 0.01 1 6 2 2 GLY HA2 H 3.95 0.01 1 7 2 2 GLY HA3 H 3.95 0.01 1 8 2 2 GLY CA C 46.37 0.05 1 9 3 3 ASN H H 8.22 0.01 1 10 3 3 ASN HA H 4.69 0.01 1 11 3 3 ASN HB2 H 2.80 0.01 2 12 3 3 ASN HB3 H 2.87 0.01 2 13 3 3 ASN HD21 H 6.64 0.01 2 14 3 3 ASN HD22 H 7.46 0.01 2 15 3 3 ASN CB C 38.90 0.05 1 16 4 4 TYR H H 8.09 0.01 1 17 4 4 TYR HA H 4.27 0.01 1 18 4 4 TYR HB2 H 3.04 0.02 2 19 4 4 TYR HB3 H 3.21 0.01 2 20 4 4 TYR HD1 H 7.15 0.01 1 21 4 4 TYR HD2 H 7.15 0.01 1 22 4 4 TYR HE1 H 6.83 0.02 1 23 4 4 TYR HE2 H 6.83 0.02 1 24 4 4 TYR CB C 38.97 0.03 1 25 4 4 TYR CE1 C 118.76 0.05 1 26 4 4 TYR CE2 C 118.76 0.05 1 27 5 5 VAL H H 8.12 0.01 1 28 5 5 VAL HA H 3.53 0.01 1 29 5 5 VAL HB H 2.24 0.01 1 30 5 5 VAL HG1 H 1.12 0.01 1 31 5 5 VAL HG2 H 0.94 0.01 1 32 5 5 VAL CA C 67.15 0.05 1 33 5 5 VAL CB C 31.46 0.05 1 34 5 5 VAL CG1 C 23.84 0.05 2 35 5 5 VAL CG2 C 21.98 0.05 2 36 6 6 LEU H H 7.86 0.01 1 37 6 6 LEU HA H 3.90 0.01 1 38 6 6 LEU HB2 H 1.49 0.01 2 39 6 6 LEU HB3 H 1.65 0.01 2 40 6 6 LEU HG H 1.66 0.01 1 41 6 6 LEU HD1 H 0.92 0.01 1 42 6 6 LEU HD2 H 0.86 0.01 1 43 6 6 LEU CA C 58.55 0.05 1 44 6 6 LEU CB C 41.51 0.03 1 45 6 6 LEU CG C 27.50 0.05 1 46 6 6 LEU CD1 C 25.26 0.05 2 47 6 6 LEU CD2 C 24.13 0.05 2 48 7 7 ASP H H 8.20 0.01 1 49 7 7 ASP HA H 4.44 0.01 1 50 7 7 ASP HB2 H 2.91 0.01 2 51 7 7 ASP HB3 H 3.05 0.02 2 52 7 7 ASP CA C 56.91 0.05 1 53 7 7 ASP CB C 37.85 0.05 1 54 8 8 LEU H H 7.98 0.01 1 55 8 8 LEU HA H 4.12 0.01 1 56 8 8 LEU HB2 H 1.77 0.01 1 57 8 8 LEU HB3 H 1.77 0.01 1 58 8 8 LEU HG H 1.60 0.01 1 59 8 8 LEU HD1 H 0.89 0.01 1 60 8 8 LEU HD2 H 0.89 0.01 1 61 8 8 LEU CA C 58.61 0.05 1 62 8 8 LEU CB C 42.27 0.05 1 63 8 8 LEU CG C 27.34 0.05 1 64 8 8 LEU CD1 C 25.73 0.05 1 65 8 8 LEU CD2 C 25.73 0.05 1 66 9 9 ILE H H 8.28 0.01 1 67 9 9 ILE HA H 3.60 0.01 1 68 9 9 ILE HB H 2.01 0.01 1 69 9 9 ILE HG12 H 1.11 0.01 2 70 9 9 ILE HG13 H 1.83 0.01 2 71 9 9 ILE HG2 H 0.89 0.01 1 72 9 9 ILE HD1 H 0.81 0.01 1 73 9 9 ILE CA C 65.90 0.05 1 74 9 9 ILE CB C 37.86 0.05 1 75 9 9 ILE CG1 C 29.47 0.04 1 76 9 9 ILE CG2 C 17.90 0.05 1 77 9 9 ILE CD1 C 13.76 0.05 1 78 10 10 TYR H H 8.57 0.01 1 79 10 10 TYR HA H 4.29 0.01 1 80 10 10 TYR HB2 H 3.20 0.01 1 81 10 10 TYR HB3 H 3.20 0.01 1 82 10 10 TYR HD1 H 7.13 0.01 1 83 10 10 TYR HD2 H 7.13 0.01 1 84 10 10 TYR HE1 H 6.81 0.01 1 85 10 10 TYR HE2 H 6.81 0.01 1 86 10 10 TYR CA C 58.71 0.05 1 87 10 10 TYR CB C 38.31 0.05 1 88 10 10 TYR CD1 C 133.12 0.05 1 89 10 10 TYR CD2 C 133.12 0.05 1 90 10 10 TYR CE1 C 118.59 0.05 1 91 10 10 TYR CE2 C 118.59 0.05 1 92 11 11 SER H H 8.26 0.01 1 93 11 11 SER HA H 4.21 0.01 1 94 11 11 SER HB2 H 4.05 0.01 2 95 11 11 SER HB3 H 4.12 0.01 2 96 11 11 SER CA C 63.59 0.03 1 97 12 12 LEU H H 8.23 0.01 1 98 12 12 LEU HA H 4.23 0.01 1 99 12 12 LEU HB2 H 1.59 0.01 2 100 12 12 LEU HB3 H 1.90 0.01 2 101 12 12 LEU HG H 1.87 0.01 1 102 12 12 LEU HD1 H 0.89 0.01 1 103 12 12 LEU HD2 H 0.89 0.01 1 104 12 12 LEU CA C 57.38 0.05 1 105 12 12 LEU CB C 42.37 0.05 1 106 12 12 LEU CG C 27.08 0.05 1 107 12 12 LEU CD1 C 23.49 0.05 1 108 12 12 LEU CD2 C 23.49 0.05 1 109 13 13 HIS H H 8.27 0.01 1 110 13 13 HIS HA H 4.46 0.01 1 111 13 13 HIS HB2 H 3.25 0.02 2 112 13 13 HIS HB3 H 3.46 0.01 2 113 13 13 HIS HD2 H 7.32 0.01 1 114 13 13 HIS HE1 H 8.69 0.01 1 115 13 13 HIS HE2 H 7.29 0.01 1 116 13 13 HIS CA C 56.51 0.05 1 117 13 13 HIS CB C 38.58 0.05 1 118 13 13 HIS CD2 C 120.90 0.05 1 119 14 14 LYS H H 7.90 0.01 1 120 14 14 LYS HA H 4.01 0.01 1 121 14 14 LYS HB2 H 1.80 0.01 1 122 14 14 LYS HB3 H 1.80 0.01 1 123 14 14 LYS HG2 H 1.32 0.01 1 124 14 14 LYS HG3 H 1.32 0.01 1 125 14 14 LYS HD2 H 1.63 0.01 1 126 14 14 LYS HD3 H 1.63 0.01 1 127 14 14 LYS HE2 H 2.97 0.02 1 128 14 14 LYS HE3 H 2.97 0.02 1 129 14 14 LYS HZ H 7.49 0.01 1 130 14 14 LYS CA C 58.99 0.05 1 131 14 14 LYS CB C 32.62 0.05 1 132 14 14 LYS CG C 25.14 0.05 1 133 14 14 LYS CD C 29.26 0.05 1 134 14 14 LYS CE C 42.52 0.05 1 135 15 15 GLN H H 7.93 0.01 1 136 15 15 GLN HA H 4.27 0.01 1 137 15 15 GLN HB2 H 2.10 0.04 2 138 15 15 GLN HB3 H 2.14 0.03 2 139 15 15 GLN HG2 H 2.39 0.01 2 140 15 15 GLN HG3 H 2.44 0.01 2 141 15 15 GLN HE21 H 7.34 0.01 2 142 15 15 GLN HE22 H 6.73 0.01 2 143 15 15 GLN CA C 57.35 0.05 1 144 15 15 GLN CB C 29.64 0.03 1 145 15 15 GLN CG C 34.07 0.01 1 146 16 16 ILE H H 7.95 0.01 1 147 16 16 ILE HA H 4.03 0.01 1 148 16 16 ILE HB H 1.95 0.01 1 149 16 16 ILE HG12 H 1.16 0.01 2 150 16 16 ILE HG13 H 1.63 0.01 2 151 16 16 ILE HG2 H 0.95 0.01 1 152 16 16 ILE HD1 H 0.88 0.02 1 153 16 16 ILE CA C 63.43 0.05 1 154 16 16 ILE CB C 38.75 0.05 1 155 16 16 ILE CG1 C 28.27 0.05 1 156 16 16 ILE CG2 C 17.93 0.05 1 157 16 16 ILE CD1 C 13.77 0.05 1 158 17 17 ASN H H 8.19 0.01 1 159 17 17 ASN HA H 4.63 0.01 1 160 17 17 ASN HB2 H 2.71 0.01 2 161 17 17 ASN HB3 H 2.86 0.01 2 162 17 17 ASN HD21 H 6.70 0.01 2 163 17 17 ASN HD22 H 7.49 0.01 2 164 17 17 ASN CB C 39.15 0.05 1 165 18 18 ARG H H 8.10 0.01 1 166 18 18 ARG HA H 4.33 0.01 1 167 18 18 ARG HB2 H 1.84 0.01 2 168 18 18 ARG HB3 H 2.00 0.01 2 169 18 18 ARG HG2 H 1.68 0.01 2 170 18 18 ARG HG3 H 1.74 0.01 2 171 18 18 ARG HD2 H 3.21 0.01 1 172 18 18 ARG HD3 H 3.21 0.01 1 173 18 18 ARG HE H 7.19 0.01 1 174 18 18 ARG CA C 57.00 0.05 1 175 18 18 ARG CB C 31.02 0.05 1 176 18 18 ARG CG C 27.46 0.06 1 177 18 18 ARG CD C 43.73 0.05 1 178 19 19 GLY H H 8.22 0.01 1 179 19 19 GLY HA2 H 4.09 0.01 1 180 19 19 GLY HA3 H 4.09 0.01 1 181 19 19 GLY CA C 46.51 0.05 1 182 20 20 LEU H H 8.26 0.01 1 183 20 20 LEU HA H 4.08 0.01 1 184 20 20 LEU HB2 H 1.56 0.01 2 185 20 20 LEU HB3 H 1.84 0.01 2 186 20 20 LEU HD1 H 0.94 0.01 1 187 20 20 LEU HD2 H 0.86 0.01 1 188 20 20 LEU CA C 57.96 0.05 1 189 20 20 LEU CB C 42.27 0.02 1 190 20 20 LEU CD1 C 25.47 0.05 2 191 20 20 LEU CD2 C 23.93 0.05 2 192 21 21 LYS H H 8.23 0.01 1 193 21 21 LYS HA H 3.86 0.01 1 194 21 21 LYS HB2 H 1.87 0.01 1 195 21 21 LYS HB3 H 1.87 0.01 1 196 21 21 LYS HG2 H 1.37 0.01 2 197 21 21 LYS HG3 H 1.49 0.01 2 198 21 21 LYS HD2 H 1.74 0.01 1 199 21 21 LYS HD3 H 1.74 0.01 1 200 21 21 LYS HE2 H 2.98 0.01 1 201 21 21 LYS HE3 H 2.98 0.01 1 202 21 21 LYS HZ H 7.49 0.01 1 203 21 21 LYS CA C 60.36 0.05 1 204 21 21 LYS CB C 32.54 0.05 1 205 21 21 LYS CG C 25.52 0.01 1 206 21 21 LYS CD C 29.92 0.05 1 207 21 21 LYS CE C 42.52 0.05 1 208 22 22 LYS H H 7.58 0.01 1 209 22 22 LYS HA H 4.01 0.01 1 210 22 22 LYS HB2 H 1.90 0.01 1 211 22 22 LYS HB3 H 1.90 0.01 1 212 22 22 LYS HG2 H 1.44 0.01 2 213 22 22 LYS HG3 H 1.50 0.01 2 214 22 22 LYS HD2 H 1.70 0.01 1 215 22 22 LYS HD3 H 1.70 0.01 1 216 22 22 LYS HE2 H 3.00 0.01 1 217 22 22 LYS HE3 H 3.00 0.01 1 218 22 22 LYS HZ H 7.47 0.01 1 219 22 22 LYS CA C 58.99 0.05 1 220 22 22 LYS CB C 32.60 0.05 1 221 22 22 LYS CG C 25.47 0.01 1 222 22 22 LYS CD C 29.67 0.05 1 223 22 22 LYS CE C 42.52 0.05 1 224 23 23 ILE H H 7.63 0.01 1 225 23 23 ILE HA H 3.83 0.01 1 226 23 23 ILE HB H 1.96 0.01 1 227 23 23 ILE HG12 H 1.22 0.01 2 228 23 23 ILE HG13 H 1.67 0.02 2 229 23 23 ILE HG2 H 0.83 0.01 1 230 23 23 ILE HD1 H 0.87 0.01 1 231 23 23 ILE CA C 64.21 0.05 1 232 23 23 ILE CB C 38.75 0.05 1 233 23 23 ILE CG1 C 28.76 0.01 1 234 23 23 ILE CG2 C 17.56 0.05 1 235 23 23 ILE CD1 C 13.77 0.05 1 236 24 24 VAL H H 7.92 0.01 1 237 24 24 VAL HA H 3.63 0.01 1 238 24 24 VAL HB H 2.10 0.01 1 239 24 24 VAL HG1 H 0.98 0.01 1 240 24 24 VAL HG2 H 0.97 0.02 1 241 24 24 VAL CA C 65.90 0.05 1 242 24 24 VAL CB C 32.16 0.05 1 243 24 24 VAL CG1 C 22.46 0.05 2 244 24 24 VAL CG2 C 21.98 0.05 2 245 25 25 LEU H H 8.07 0.01 1 246 25 25 LEU HA H 4.18 0.01 1 247 25 25 LEU HB2 H 1.52 0.01 2 248 25 25 LEU HB3 H 1.78 0.01 2 249 25 25 LEU HG H 1.75 0.01 1 250 25 25 LEU HD1 H 0.89 0.01 1 251 25 25 LEU HD2 H 0.89 0.01 1 252 25 25 LEU CA C 57.14 0.05 1 253 25 25 LEU CB C 41.78 0.03 1 254 25 25 LEU CG C 27.59 0.05 1 255 25 25 LEU CD1 C 24.96 0.05 1 256 25 25 LEU CD2 C 24.96 0.05 1 257 26 26 GLY H H 7.76 0.01 1 258 26 26 GLY HA2 H 3.84 0.01 2 259 26 26 GLY HA3 H 3.99 0.02 2 260 26 26 GLY CA C 46.42 0.01 1 261 27 27 TRP H H 7.68 0.01 1 262 27 27 TRP HA H 4.63 0.01 1 263 27 27 TRP HB2 H 3.36 0.01 1 264 27 27 TRP HB3 H 3.36 0.01 1 265 27 27 TRP HD1 H 7.25 0.01 1 266 27 27 TRP HE1 H 9.85 0.01 1 267 27 27 TRP HE3 H 7.47 0.07 1 268 27 27 TRP HZ2 H 7.48 0.09 1 269 27 27 TRP HZ3 H 6.99 0.01 1 270 27 27 TRP HH2 H 7.08 0.01 1 271 27 27 TRP CB C 30.51 0.05 1 272 27 27 TRP CD1 C 126.67 0.05 1 273 27 27 TRP CE3 C 120.95 0.05 1 274 27 27 TRP CZ2 C 114.71 0.05 1 275 27 27 TRP CZ3 C 121.69 0.05 1 276 27 27 TRP CH2 C 124.36 0.05 1 277 28 28 ALA H H 7.84 0.01 1 278 28 28 ALA HA H 4.17 0.01 1 279 28 28 ALA HB H 1.40 0.01 1 280 28 28 ALA CA C 52.10 0.05 1 281 28 28 ALA CB C 19.45 0.05 1 stop_ save_