data_6087 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformation and Ion-Channeling activity of the hepatitis C virus p7 polypeptide ; _BMRB_accession_number 6087 _BMRB_flat_file_name bmr6087.str _Entry_type new _Submission_date 2004-01-29 _Accession_date 2004-01-29 _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 Montserret Roland . . 2 Saint Nathalie . . 3 Simorre 'Jean Pierre' . . 4 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" 356 "13C chemical shifts" 167 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-12 update BMRB 'update entry citation' 2005-01-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15951 'HCV p7 tm2 fragment' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure and ion channel activity of the p7 protein from hepatitis C virus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20667830 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Montserret Roland . . 2 Saint Nathalie . . 3 Vanbelle Christophe . . 4 Salvay Andres . . 5 Simorre Jean-Pierre . . 6 Ebel Christine . . 7 Sapay Nicolas . . 8 Renisio Jean-Guillaume . . 9 Bockmann Anja . . 10 Steinmann Eike . . 11 Pietschmann Thomas . . 12 Dubuisson Jean . . 13 Chipot Christophe . . 14 Penin Francois . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _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 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'Structural and functional analysis of the HCV p7 protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19009258 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saint Nathalie . . 2 Montserret Roland . . 3 Chipot Christophe . . 4 Penin Francois . . stop_ _Journal_abbreviation 'Methods Mol. Biol.' _Journal_name_full 'Methods in molecular biology' _Journal_volume 510 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 125 _Page_last 43 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_system_p7 _Saveframe_category molecular_system _Mol_system_name 'HCV p7' _Abbreviation_common p7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HCV p7' $p7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function viroporin stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p7 _Abbreviation_common p7 _Molecular_mass 6698.16 _Mol_thiol_state 'not present' _Details 'mutation : C27A' ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; TLENLVVLNAASVAGAHGLL SFLVFFAAAWYIKGRLVPGA AYALYGVWPLLLLLLALPPR AYA ; loop_ _Residue_seq_code _Residue_label 1 THR 2 LEU 3 GLU 4 ASN 5 LEU 6 VAL 7 VAL 8 LEU 9 ASN 10 ALA 11 ALA 12 SER 13 VAL 14 ALA 15 GLY 16 ALA 17 HIS 18 GLY 19 LEU 20 LEU 21 SER 22 PHE 23 LEU 24 VAL 25 PHE 26 PHE 27 ALA 28 ALA 29 ALA 30 TRP 31 TYR 32 ILE 33 LYS 34 GLY 35 ARG 36 LEU 37 VAL 38 PRO 39 GLY 40 ALA 41 ALA 42 TYR 43 ALA 44 LEU 45 TYR 46 GLY 47 VAL 48 TRP 49 PRO 50 LEU 51 LEU 52 LEU 53 LEU 54 LEU 55 LEU 56 ALA 57 LEU 58 PRO 59 PRO 60 ARG 61 ALA 62 TYR 63 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BAA03905 "polyprotein precursor [Hepatitis C virus genotype 2]" 100.00 2284 98.41 98.41 1.01e-29 DBJ BAA05974 "fusion protein, composed of HCV p21 (NS2), E.coli dihydroforate reductase, substrate polypeptide for HCV serine proteinase and " 100.00 847 98.41 98.41 2.23e-29 DBJ BAA05975 "fusion protein, composed of HCV p21 (NS2), HCV p70 (NS3) and TAX of HTLV-I [synthetic construct]" 100.00 1288 98.41 98.41 1.38e-29 DBJ BAA14035 "unnamed protein product [Hepatitis C virus]" 100.00 3010 98.41 98.41 1.93e-29 DBJ BAA14233 "unnamed protein product [Hepatitis C virus]" 100.00 3010 98.41 98.41 1.90e-29 EMBL CAC81084 "non-structural protein [Hepatitis C virus subtype 1b]" 57.14 70 97.22 100.00 3.00e-05 EMBL CAC81085 "non-structural protein [Hepatitis C virus subtype 1b]" 57.14 70 97.22 100.00 2.50e-05 EMBL CAC81086 "non-structural protein [Hepatitis C virus subtype 1b]" 57.14 70 97.22 100.00 2.50e-05 EMBL CAC81087 "non-structural protein [Hepatitis C virus subtype 1b]" 57.14 70 97.22 100.00 2.50e-05 EMBL CAC81088 "non-structural protein [Hepatitis C virus subtype 1b]" 57.14 70 97.22 100.00 2.68e-05 GB AAK08509 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 98.41 98.41 1.72e-29 GB ABV46113 "polyprotein [Hepatitis C virus subtype 1b]" 98.41 3011 98.39 98.39 7.51e-29 GB ACA50684 "polyprotein [Hepatitis C virus subtype 1b]" 98.41 3012 98.39 98.39 7.44e-29 GB ACT67346 "polyprotein [Hepatitis C virus]" 98.41 231 98.39 98.39 2.97e-30 GB ADV92207 "polyprotein [Hepatitis C virus subtype 1b]" 98.41 559 98.39 98.39 5.52e-29 SP P26662 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 100.00 3010 98.41 98.41 1.90e-29 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 _Details $p7 HCV 11103 Viruses . Hepacivirus 'Hepatitis C virus' 'genotype 1b' ; sequence reference : swiss-prot : POLG_HCVJA, P26662. Family of Flaviviridae. ; 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 $p7 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 5.5 mg of purified P7 dissolved in 650 ml of 90% 222-trifluoroethanol-d2/10% H2O (v/v). ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p7 1.26 mM . 2,2,2-trifluoroethanol-d2 90 % . H2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_vnmr _Saveframe_category software _Name vnmr _Version 6.1 loop_ _Task acquisition processing stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.106 loop_ _Task Analysis stop_ _Details ; T.D. Goddard and D.G. Kneller, SPARKY 3, University of California, San Francisco. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-plus _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_1H-13C-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HSQC _Sample_label . save_ save_HSQC-TOCSY_in_13C_natural_abondancy._4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC-TOCSY in 13C natural abondancy.' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC-TOCSY in 13C natural abondancy.' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0.5 n/a temperature 301 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'HCV p7' _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 THR HA H 4.17 0.01 1 2 . 1 THR HB H 4.77 0.01 1 3 . 1 THR HG2 H 1.50 0.01 1 4 . 1 THR CA C 62.3 0.1 1 5 . 1 THR CB C 71.1 0.1 1 6 . 1 THR CG2 C 21.8 0.1 1 7 . 2 LEU H H 8.53 0.01 1 8 . 2 LEU HA H 4.31 0.01 1 9 . 2 LEU HB2 H 1.74 0.01 1 10 . 2 LEU HB3 H 1.74 0.01 1 11 . 2 LEU HG H 1.74 0.01 1 12 . 2 LEU HD1 H 1.03 0.01 1 13 . 2 LEU HD2 H 0.97 0.01 1 14 . 2 LEU CA C 59.3 0.1 1 15 . 3 GLU H H 7.95 0.01 1 16 . 3 GLU HA H 4.05 0.01 1 17 . 3 GLU HB2 H 2.09 0.01 2 18 . 3 GLU HB3 H 2.01 0.01 2 19 . 3 GLU HG2 H 2.56 0.01 2 20 . 3 GLU HG3 H 2.50 0.01 2 21 . 3 GLU CA C 60.5 0.1 1 22 . 3 GLU CB C 28.8 0.1 1 23 . 3 GLU CG C 33.8 0.1 1 24 . 4 ASN H H 7.53 0.01 1 25 . 4 ASN HA H 4.40 0.01 1 26 . 4 ASN HB2 H 2.90 0.01 1 27 . 4 ASN HB3 H 2.90 0.01 1 28 . 4 ASN HD21 H 7.30 0.01 2 29 . 4 ASN HD22 H 6.53 0.01 2 30 . 4 ASN CA C 58.1 0.1 1 31 . 4 ASN CB C 39.9 0.1 1 32 . 5 LEU H H 7.43 0.01 1 33 . 5 LEU HA H 4.22 0.01 1 34 . 5 LEU HB2 H 1.95 0.01 2 35 . 5 LEU HB3 H 1.80 0.01 2 36 . 5 LEU HG H 1.88 0.01 1 37 . 5 LEU HD1 H 1.02 0.01 2 38 . 5 LEU HD2 H 0.96 0.01 2 39 . 5 LEU CA C 59.1 0.1 1 40 . 6 VAL H H 8.00 0.01 1 41 . 6 VAL HA H 3.69 0.01 1 42 . 6 VAL HB H 2.29 0.01 1 43 . 6 VAL HG1 H 1.12 0.01 2 44 . 6 VAL HG2 H 1.03 0.01 2 45 . 6 VAL CA C 68.3 0.1 1 46 . 6 VAL CB C 32.5 0.1 1 47 . 6 VAL CG1 C 22.8 0.1 1 48 . 7 VAL H H 7.82 0.01 1 49 . 7 VAL HA H 3.74 0.01 1 50 . 7 VAL HB H 2.17 0.01 1 51 . 7 VAL HG1 H 1.14 0.01 2 52 . 7 VAL HG2 H 1.03 0.01 2 53 . 7 VAL CA C 68.1 0.1 1 54 . 7 VAL CB C 33.0 0.1 1 55 . 7 VAL CG1 C 23.2 0.1 1 56 . 8 LEU H H 8.00 0.01 1 57 . 8 LEU HA H 4.19 0.01 1 58 . 8 LEU HB2 H 1.89 0.01 2 59 . 8 LEU HB3 H 1.80 0.01 2 60 . 8 LEU HG H 1.80 0.01 1 61 . 8 LEU HD1 H 1.03 0.01 2 62 . 8 LEU HD2 H 0.95 0.01 2 63 . 8 LEU CA C 59.5 0.1 1 64 . 8 LEU CD2 C 24.4 0.1 1 65 . 9 ASN H H 8.46 0.01 1 66 . 9 ASN HA H 4.47 0.01 1 67 . 9 ASN HB2 H 3.03 0.01 2 68 . 9 ASN HB3 H 2.82 0.01 2 69 . 9 ASN HD21 H 7.48 0.01 1 70 . 9 ASN HD22 H 6.20 0.01 1 71 . 9 ASN CA C 58.5 0.1 1 72 . 9 ASN CB C 40.4 0.1 1 73 . 10 ALA H H 8.50 0.01 1 74 . 10 ALA HA H 4.12 0.01 1 75 . 10 ALA HB H 1.61 0.01 1 76 . 10 ALA CA C 57.0 0.1 1 77 . 10 ALA CB C 18.7 0.1 1 78 . 11 ALA H H 8.92 0.01 1 79 . 11 ALA HA H 4.17 0.01 1 80 . 11 ALA HB H 1.59 0.01 1 81 . 11 ALA CA C 56.4 0.1 1 82 . 11 ALA CB C 18.6 0.1 1 83 . 12 SER H H 8.22 0.01 1 84 . 12 SER HA H 4.36 0.01 1 85 . 12 SER HB2 H 4.13 0.01 2 86 . 12 SER HB3 H 4.06 0.01 2 87 . 12 SER CA C 63.3 0.1 1 88 . 12 SER CB C 64.1 0.1 1 89 . 13 VAL H H 8.14 0.01 1 90 . 13 VAL HA H 3.85 0.01 1 91 . 13 VAL HB H 2.29 0.01 1 92 . 13 VAL HG1 H 1.16 0.01 2 93 . 13 VAL HG2 H 1.03 0.01 2 94 . 13 VAL CA C 67.8 0.1 1 95 . 13 VAL CB C 33.8 0.1 1 96 . 13 VAL CG1 C 23.2 0.1 1 97 . 14 ALA H H 8.42 0.01 1 98 . 14 ALA HA H 4.20 0.01 1 99 . 14 ALA HB H 1.60 0.01 1 100 . 14 ALA CA C 56.5 0.1 1 101 . 14 ALA CB C 18.6 0.1 1 102 . 15 GLY H H 8.65 0.01 1 103 . 15 GLY HA2 H 3.96 0.01 1 104 . 15 GLY HA3 H 3.96 0.01 1 105 . 15 GLY CA C 48.1 0.1 1 106 . 16 ALA H H 8.33 0.01 1 107 . 16 ALA HA H 4.25 0.01 1 108 . 16 ALA HB H 1.61 0.01 1 109 . 16 ALA CA C 56.4 0.1 1 110 . 16 ALA CB C 18.7 0.1 1 111 . 17 HIS H H 8.32 0.01 1 112 . 17 HIS HA H 4.37 0.01 1 113 . 17 HIS HB2 H 3.45 0.01 1 114 . 17 HIS HB3 H 3.45 0.01 1 115 . 17 HIS HD2 H 7.33 0.01 1 116 . 17 HIS HE1 H 8.34 0.01 1 117 . 17 HIS CA C 60.5 0.1 1 118 . 17 HIS CB C 29.0 0.1 1 119 . 17 HIS CD2 C 121.0 0.1 1 120 . 17 HIS CE1 C 136.6 0.1 1 121 . 18 GLY H H 8.44 0.01 1 122 . 18 GLY HA2 H 4.02 0.01 2 123 . 18 GLY HA3 H 3.94 0.01 2 124 . 18 GLY CA C 48.2 0.1 1 125 . 19 LEU H H 8.15 0.01 1 126 . 19 LEU HA H 4.36 0.01 1 127 . 19 LEU HB2 H 1.90 0.01 2 128 . 19 LEU HB3 H 1.80 0.01 2 129 . 19 LEU HG H 1.60 0.01 1 130 . 19 LEU HD1 H 1.03 0.01 2 131 . 19 LEU HD2 H 0.96 0.01 2 132 . 19 LEU CA C 59.5 0.1 1 133 . 20 LEU H H 8.23 0.01 1 134 . 20 LEU HA H 4.22 0.01 1 135 . 20 LEU HB2 H 1.83 0.01 2 136 . 20 LEU HB3 H 1.81 0.01 2 137 . 20 LEU HG H 1.72 0.01 1 138 . 20 LEU HD1 H 1.10 0.01 2 139 . 20 LEU HD2 H 0.96 0.01 2 140 . 20 LEU CA C 58.7 0.1 1 141 . 21 SER H H 7.88 0.01 1 142 . 21 SER HA H 4.18 0.01 1 143 . 21 SER HB2 H 4.08 0.01 2 144 . 21 SER HB3 H 3.95 0.01 1 145 . 21 SER CA C 63.5 0.1 1 146 . 21 SER CB C 64.2 0.1 1 147 . 22 PHE H H 7.85 0.01 1 148 . 22 PHE HA H 4.49 0.01 1 149 . 22 PHE HB2 H 3.42 0.01 2 150 . 22 PHE HB3 H 3.34 0.01 2 151 . 22 PHE HD1 H 7.29 0.01 1 152 . 22 PHE HD2 H 7.29 0.01 1 153 . 22 PHE CA C 62.7 0.1 1 154 . 22 PHE CB C 40.3 0.1 1 155 . 23 LEU H H 8.36 0.01 1 156 . 23 LEU HA H 4.16 0.01 1 157 . 23 LEU HB2 H 2.10 0.01 2 158 . 23 LEU HB3 H 1.70 0.01 2 159 . 23 LEU HG H 2.06 0.01 1 160 . 23 LEU HD1 H 1.01 0.01 2 161 . 23 LEU HD2 H 0.97 0.01 2 162 . 23 LEU CA C 59.7 0.1 1 163 . 23 LEU CB C 43.0 0.1 1 164 . 23 LEU CG C 28.1 0.1 1 165 . 24 VAL H H 8.27 0.01 1 166 . 24 VAL HA H 3.76 0.01 1 167 . 24 VAL HB H 2.14 0.01 1 168 . 24 VAL HG1 H 1.10 0.01 2 169 . 24 VAL HG2 H 0.91 0.01 2 170 . 24 VAL CA C 67.8 0.1 1 171 . 24 VAL CB C 33.0 0.1 1 172 . 24 VAL CG1 C 22.9 0.1 1 173 . 24 VAL CG2 C 21.6 0.1 1 174 . 25 PHE H H 7.87 0.01 1 175 . 25 PHE HA H 4.33 0.01 1 176 . 25 PHE HB2 H 3.21 0.01 1 177 . 25 PHE HB3 H 3.21 0.01 1 178 . 25 PHE HD1 H 7.25 0.01 1 179 . 25 PHE HD2 H 7.25 0.01 1 180 . 25 PHE HE1 H 7.11 0.01 1 181 . 25 PHE HE2 H 7.11 0.01 1 182 . 25 PHE CA C 63.4 0.1 1 183 . 25 PHE CB C 40.2 0.1 1 184 . 26 PHE H H 8.61 0.01 1 185 . 26 PHE HA H 4.19 0.01 1 186 . 26 PHE HB2 H 3.11 0.01 2 187 . 26 PHE HB3 H 2.92 0.01 2 188 . 26 PHE HD1 H 7.25 0.01 1 189 . 26 PHE HD2 H 7.25 0.01 1 190 . 26 PHE HE1 H 7.12 0.01 1 191 . 26 PHE HE2 H 7.12 0.01 1 192 . 26 PHE CA C 62.5 0.1 1 193 . 26 PHE CB C 40.5 0.1 1 194 . 27 ALA H H 8.43 0.01 1 195 . 27 ALA HA H 4.20 0.01 1 196 . 27 ALA HB H 1.62 0.01 1 197 . 27 ALA CA C 55.6 0.1 1 198 . 27 ALA CB C 19.0 0.1 1 199 . 28 ALA H H 8.25 0.01 1 200 . 28 ALA HA H 4.22 0.01 1 201 . 28 ALA HB H 1.53 0.01 1 202 . 28 ALA CA C 56.3 0.1 1 203 . 28 ALA CB C 18.8 0.1 1 204 . 29 ALA H H 7.97 0.01 1 205 . 29 ALA HA H 3.98 0.01 1 206 . 29 ALA HB H 1.31 0.01 1 207 . 29 ALA CA C 56.3 0.1 1 208 . 29 ALA CB C 18.6 0.1 1 209 . 30 TRP H H 8.08 0.01 1 210 . 30 TRP HA H 4.19 0.01 1 211 . 30 TRP HB2 H 3.34 0.01 2 212 . 30 TRP HB3 H 3.21 0.01 2 213 . 30 TRP HD1 H 6.94 0.01 1 214 . 30 TRP HE1 H 9.07 0.01 1 215 . 30 TRP HE3 H 7.50 0.01 1 216 . 30 TRP HZ2 H 7.42 0.01 1 217 . 30 TRP HZ3 H 7.10 0.01 1 218 . 30 TRP HH2 H 7.19 0.01 1 219 . 30 TRP CA C 61.6 0.1 1 220 . 30 TRP CB C 30.0 0.1 1 221 . 30 TRP CD1 C 127.9 0.1 1 222 . 30 TRP CE3 C 121.8 0.1 1 223 . 30 TRP CZ2 C 115.4 0.1 1 224 . 30 TRP CZ3 C 123.0 0.1 1 225 . 30 TRP CH2 C 125.6 0.1 1 226 . 31 TYR H H 8.10 0.01 1 227 . 31 TYR HA H 4.09 0.01 1 228 . 31 TYR HB2 H 3.17 0.01 1 229 . 31 TYR HB3 H 3.17 0.01 1 230 . 31 TYR HD1 H 7.12 0.01 1 231 . 31 TYR HD2 H 7.12 0.01 1 232 . 31 TYR HE1 H 6.83 0.01 1 233 . 31 TYR HE2 H 6.83 0.01 1 234 . 31 TYR CA C 62.6 0.1 1 235 . 31 TYR CB C 39.6 0.1 1 236 . 31 TYR CD1 C 134.0 0.1 1 237 . 31 TYR CD2 C 134.0 0.1 1 238 . 31 TYR CE1 C 119.2 0.1 1 239 . 31 TYR CE2 C 119.2 0.1 1 240 . 32 ILE H H 8.36 0.01 1 241 . 32 ILE HA H 3.74 0.01 1 242 . 32 ILE HB H 1.96 0.01 1 243 . 32 ILE HG12 H 1.83 0.01 2 244 . 32 ILE HG13 H 1.28 0.01 2 245 . 32 ILE HG2 H 0.96 0.01 1 246 . 32 ILE HD1 H 0.93 0.01 1 247 . 32 ILE CA C 65.7 0.1 1 248 . 32 ILE CB C 39.6 0.1 1 249 . 32 ILE CG1 C 29.9 0.1 1 250 . 32 ILE CG2 C 18.0 0.1 1 251 . 32 ILE CD1 C 13.2 0.1 1 252 . 33 LYS H H 8.05 0.01 1 253 . 33 LYS HA H 4.02 0.01 1 254 . 33 LYS HB2 H 1.84 0.01 2 255 . 33 LYS HB3 H 1.81 0.01 2 256 . 33 LYS HG2 H 1.52 0.01 2 257 . 33 LYS HG3 H 1.38 0.01 2 258 . 33 LYS HD2 H 1.56 0.01 1 259 . 33 LYS HD3 H 1.56 0.01 1 260 . 33 LYS HE2 H 2.81 0.01 1 261 . 33 LYS HE3 H 2.81 0.01 1 262 . 33 LYS CA C 60.4 0.1 1 263 . 33 LYS CB C 33.5 0.1 1 264 . 33 LYS CG C 26.2 0.1 1 265 . 33 LYS CD C 30.3 0.1 1 266 . 33 LYS CE C 43.6 0.1 1 267 . 34 GLY H H 7.87 0.01 1 268 . 34 GLY HA2 H 3.84 0.01 2 269 . 34 GLY HA3 H 3.66 0.01 2 270 . 34 GLY CA C 47.3 0.1 1 271 . 35 ARG H H 7.59 0.01 1 272 . 35 ARG HA H 4.23 0.01 1 273 . 35 ARG HB2 H 1.82 0.01 2 274 . 35 ARG HB3 H 1.76 0.01 2 275 . 35 ARG HG2 H 1.55 0.01 1 276 . 35 ARG HG3 H 1.55 0.01 1 277 . 35 ARG HD2 H 3.05 0.01 1 278 . 35 ARG HD3 H 3.05 0.01 1 279 . 35 ARG HE H 6.87 0.01 1 280 . 35 ARG CA C 57.8 0.1 1 281 . 35 ARG CB C 31.3 0.1 1 282 . 35 ARG CG C 27.9 0.1 1 283 . 35 ARG CD C 44.2 0.1 1 284 . 36 LEU H H 7.67 0.01 1 285 . 36 LEU HA H 4.39 0.01 1 286 . 36 LEU HB2 H 1.82 0.01 1 287 . 36 LEU HB3 H 1.82 0.01 1 288 . 36 LEU HG H 1.63 0.01 1 289 . 36 LEU HD1 H 0.92 0.01 2 290 . 36 LEU HD2 H 0.87 0.01 2 291 . 36 LEU CA C 56.9 0.1 1 292 . 37 VAL H H 7.57 0.01 1 293 . 37 VAL HA H 4.30 0.01 1 294 . 37 VAL HB H 2.22 0.01 1 295 . 37 VAL HG1 H 1.02 0.01 2 296 . 37 VAL HG2 H 0.98 0.01 2 297 . 37 VAL CA C 63.1 0.1 1 298 . 37 VAL CB C 33.3 0.1 1 299 . 37 VAL CG2 C 21.7 0.1 1 300 . 38 PRO HA H 4.35 0.01 1 301 . 38 PRO HB2 H 2.31 0.01 2 302 . 38 PRO HB3 H 1.85 0.01 2 303 . 38 PRO HG2 H 2.13 0.01 2 304 . 38 PRO HG3 H 1.99 0.01 2 305 . 38 PRO HD2 H 3.90 0.01 2 306 . 38 PRO HD3 H 3.63 0.01 2 307 . 38 PRO CA C 65.2 0.1 1 308 . 38 PRO CB C 31.6 0.1 1 309 . 38 PRO CG C 28.6 0.1 1 310 . 38 PRO CD C 51.7 0.1 1 311 . 39 GLY H H 7.85 0.01 1 312 . 39 GLY HA2 H 4.01 0.01 2 313 . 39 GLY HA3 H 3.86 0.01 2 314 . 39 GLY CA C 47.3 0.1 1 315 . 40 ALA H H 7.77 0.01 1 316 . 40 ALA HA H 4.21 0.01 1 317 . 40 ALA HB H 1.48 0.01 1 318 . 40 ALA CA C 56.9 0.1 1 319 . 40 ALA CB C 19.2 0.1 1 320 . 41 ALA H H 7.90 0.01 1 321 . 41 ALA HA H 4.12 0.01 1 322 . 41 ALA HB H 1.42 0.01 1 323 . 41 ALA CA C 55.8 0.1 1 324 . 41 ALA CB C 18.9 0.1 1 325 . 42 TYR H H 7.55 0.01 1 326 . 42 TYR HA H 4.35 0.01 1 327 . 42 TYR HB2 H 3.12 0.01 1 328 . 42 TYR HB3 H 3.12 0.01 1 329 . 42 TYR HD1 H 7.11 0.01 1 330 . 42 TYR HD2 H 7.11 0.01 1 331 . 42 TYR HE1 H 6.81 0.01 1 332 . 42 TYR HE2 H 6.81 0.01 1 333 . 42 TYR CA C 61.1 0.1 1 334 . 42 TYR CB C 39.1 0.1 1 335 . 42 TYR CD1 C 134.0 0.1 1 336 . 42 TYR CD2 C 134.0 0.1 1 337 . 42 TYR CE1 C 119.2 0.1 1 338 . 42 TYR CE2 C 119.2 0.1 1 339 . 43 ALA H H 7.69 0.01 1 340 . 43 ALA HA H 4.19 0.01 1 341 . 43 ALA HB H 1.49 0.01 1 342 . 43 ALA CA C 55.7 0.1 1 343 . 43 ALA CB C 19.2 0.1 1 344 . 44 LEU H H 7.11 0.01 1 345 . 44 LEU HA H 4.22 0.01 1 346 . 44 LEU HB2 H 1.69 0.01 1 347 . 44 LEU HB3 H 1.69 0.01 1 348 . 44 LEU HD1 H 0.99 0.01 2 349 . 44 LEU HD2 H 0.91 0.01 2 350 . 44 LEU CA C 58.5 0.1 1 351 . 44 LEU CD1 C 23.5 0.1 1 352 . 45 TYR H H 7.76 0.01 1 353 . 45 TYR HA H 4.50 0.01 1 354 . 45 TYR HB2 H 3.20 0.01 2 355 . 45 TYR HB3 H 3.06 0.01 2 356 . 45 TYR HD1 H 7.12 0.01 1 357 . 45 TYR HD2 H 7.12 0.01 1 358 . 45 TYR HE1 H 6.83 0.01 1 359 . 45 TYR HE2 H 6.83 0.01 1 360 . 45 TYR CA C 60.4 0.1 1 361 . 45 TYR CB C 39.7 0.1 1 362 . 45 TYR CD1 C 134.0 0.1 1 363 . 45 TYR CD2 C 134.0 0.1 1 364 . 45 TYR CE1 C 119.2 0.1 1 365 . 45 TYR CE2 C 119.2 0.1 1 366 . 46 GLY H H 7.87 0.01 1 367 . 46 GLY HA2 H 3.98 0.01 2 368 . 46 GLY HA3 H 3.85 0.01 2 369 . 46 GLY CA C 47.0 0.1 1 370 . 47 VAL H H 7.52 0.01 1 371 . 47 VAL HA H 4.33 0.01 1 372 . 47 VAL HB H 2.29 0.01 1 373 . 47 VAL HG1 H 0.97 0.01 2 374 . 47 VAL HG2 H 0.94 0.01 2 375 . 47 VAL CA C 62.3 0.1 1 376 . 47 VAL CB C 33.1 0.1 1 377 . 47 VAL CG1 C 21.1 0.1 1 378 . 47 VAL CG2 C 21.7 0.1 1 379 . 48 TRP H H 7.71 0.01 1 380 . 48 TRP HA H 4.76 0.01 1 381 . 48 TRP HB2 H 3.47 0.01 2 382 . 48 TRP HB3 H 3.40 0.01 2 383 . 48 TRP HD1 H 7.25 0.01 1 384 . 48 TRP HE1 H 9.33 0.01 1 385 . 48 TRP HE3 H 7.55 0.01 1 386 . 48 TRP HZ2 H 7.41 0.01 1 387 . 48 TRP HZ3 H 7.08 0.01 1 388 . 48 TRP HH2 H 7.18 0.01 1 389 . 48 TRP CA C 61.3 0.1 1 390 . 48 TRP CB C 29.1 0.1 1 391 . 48 TRP CD1 C 127.4 0.1 1 392 . 48 TRP CE3 C 121.8 0.1 1 393 . 48 TRP CZ2 C 115.4 0.1 1 394 . 48 TRP CZ3 C 123.0 0.1 1 395 . 48 TRP CH2 C 125.8 0.1 1 396 . 49 PRO HA H 4.19 0.01 1 397 . 49 PRO HB2 H 2.23 0.01 2 398 . 49 PRO HB3 H 1.73 0.01 2 399 . 49 PRO HG2 H 1.92 0.01 2 400 . 49 PRO HG3 H 1.49 0.01 2 401 . 49 PRO HD2 H 3.48 0.01 2 402 . 49 PRO HD3 H 3.42 0.01 2 403 . 49 PRO CA C 67.2 0.1 1 404 . 49 PRO CB C 32.1 0.1 1 405 . 49 PRO CG C 29.0 0.1 1 406 . 49 PRO CD C 51.4 0.1 1 407 . 50 LEU H H 8.06 0.01 1 408 . 50 LEU HA H 4.26 0.01 1 409 . 50 LEU HB2 H 1.92 0.01 2 410 . 50 LEU HB3 H 1.57 0.01 2 411 . 50 LEU HD1 H 0.92 0.01 1 412 . 50 LEU HD2 H 0.92 0.01 1 413 . 50 LEU CA C 57.7 0.1 1 414 . 51 LEU H H 7.80 0.01 1 415 . 51 LEU HA H 4.04 0.01 1 416 . 51 LEU HB2 H 1.76 0.01 2 417 . 51 LEU HB3 H 1.55 0.01 2 418 . 51 LEU HD1 H 0.87 0.01 1 419 . 51 LEU HD2 H 0.87 0.01 1 420 . 51 LEU CA C 59.2 0.1 1 421 . 52 LEU H H 7.43 0.01 1 422 . 52 LEU HA H 4.16 0.01 1 423 . 52 LEU HB2 H 1.80 0.01 1 424 . 52 LEU HB3 H 1.80 0.01 1 425 . 52 LEU HD1 H 0.94 0.01 1 426 . 52 LEU HD2 H 0.94 0.01 1 427 . 52 LEU CA C 59.1 0.1 1 428 . 53 LEU H H 8.02 0.01 1 429 . 53 LEU HA H 4.15 0.01 1 430 . 53 LEU HB2 H 1.96 0.01 2 431 . 53 LEU HB3 H 1.91 0.01 2 432 . 53 LEU HG H 1.79 0.01 1 433 . 53 LEU HD1 H 0.91 0.01 1 434 . 53 LEU HD2 H 0.91 0.01 1 435 . 53 LEU CA C 58.8 0.1 1 436 . 54 LEU H H 7.78 0.01 1 437 . 54 LEU HA H 4.22 0.01 1 438 . 54 LEU HB2 H 1.63 0.01 1 439 . 54 LEU HB3 H 1.63 0.01 1 440 . 54 LEU HG H 1.55 0.01 1 441 . 54 LEU HD1 H 0.88 0.01 2 442 . 54 LEU HD2 H 0.81 0.01 2 443 . 54 LEU CA C 59.4 0.1 1 444 . 54 LEU CD2 C 23.8 0.1 1 445 . 55 LEU H H 7.71 0.01 1 446 . 55 LEU HA H 4.08 0.01 1 447 . 55 LEU HB2 H 1.81 0.01 2 448 . 55 LEU HB3 H 1.75 0.01 2 449 . 55 LEU HG H 1.65 0.01 1 450 . 55 LEU HD1 H 0.93 0.01 2 451 . 55 LEU HD2 H 0.88 0.01 2 452 . 55 LEU CA C 59.3 0.1 1 453 . 56 ALA H H 7.80 0.01 1 454 . 56 ALA HA H 4.34 0.01 1 455 . 56 ALA HB H 1.55 0.01 1 456 . 56 ALA CA C 54.2 0.1 1 457 . 56 ALA CB C 19.9 0.1 1 458 . 57 LEU H H 7.58 0.01 1 459 . 57 LEU HA H 4.64 0.01 1 460 . 57 LEU HB2 H 1.93 0.01 2 461 . 57 LEU HB3 H 1.87 0.01 2 462 . 57 LEU HG H 1.51 0.01 1 463 . 57 LEU HD1 H 0.94 0.01 1 464 . 57 LEU HD2 H 0.94 0.01 1 465 . 57 LEU CA C 55.0 0.1 1 466 . 58 PRO HA H 4.67 0.01 1 467 . 58 PRO HB2 H 2.37 0.01 2 468 . 58 PRO HB3 H 1.92 0.01 2 469 . 58 PRO HG2 H 2.10 0.01 1 470 . 58 PRO HG3 H 2.10 0.01 1 471 . 58 PRO HD2 H 3.94 0.01 2 472 . 58 PRO HD3 H 3.59 0.01 2 473 . 58 PRO CA C 63.6 0.1 1 474 . 58 PRO CB C 31.6 0.1 1 475 . 58 PRO CG C 28.4 0.1 1 476 . 58 PRO CD C 51.3 0.1 1 477 . 59 PRO HA H 4.36 0.01 1 478 . 59 PRO HB2 H 1.93 0.01 1 479 . 59 PRO HB3 H 1.93 0.01 1 480 . 59 PRO HG2 H 2.09 0.01 1 481 . 59 PRO HG3 H 2.09 0.01 1 482 . 59 PRO HD2 H 3.83 0.01 2 483 . 59 PRO HD3 H 3.61 0.01 2 484 . 59 PRO CA C 65.6 0.1 1 485 . 59 PRO CB C 32.5 0.1 1 486 . 59 PRO CG C 28.4 0.1 1 487 . 59 PRO CD C 51.3 0.1 1 488 . 60 ARG H H 7.47 0.01 1 489 . 60 ARG HA H 4.26 0.01 1 490 . 60 ARG HB2 H 1.81 0.01 2 491 . 60 ARG HB3 H 1.77 0.01 2 492 . 60 ARG HG2 H 1.67 0.01 1 493 . 60 ARG HG3 H 1.67 0.01 1 494 . 60 ARG HD2 H 3.21 0.01 1 495 . 60 ARG HD3 H 3.21 0.01 1 496 . 60 ARG CA C 57.4 0.1 1 497 . 60 ARG CB C 31.9 0.1 1 498 . 60 ARG CG C 28.0 0.1 1 499 . 60 ARG CD C 44.4 0.1 1 500 . 61 ALA H H 7.75 0.01 1 501 . 61 ALA HA H 4.24 0.01 1 502 . 61 ALA HB H 1.34 0.01 1 503 . 61 ALA CA C 54.2 0.1 1 504 . 61 ALA CB C 19.8 0.1 1 505 . 62 TYR H H 7.34 0.01 1 506 . 62 TYR HA H 4.60 0.01 1 507 . 62 TYR HB2 H 3.08 0.01 2 508 . 62 TYR HB3 H 2.98 0.01 2 509 . 62 TYR HD1 H 7.09 0.01 1 510 . 62 TYR HD2 H 7.09 0.01 1 511 . 62 TYR HE1 H 6.81 0.01 1 512 . 62 TYR HE2 H 6.81 0.01 1 513 . 62 TYR CA C 58.5 0.1 1 514 . 62 TYR CB C 40.1 0.1 1 515 . 62 TYR CD1 C 134.2 0.1 1 516 . 62 TYR CD2 C 134.2 0.1 1 517 . 62 TYR CE1 C 119.2 0.1 1 518 . 62 TYR CE2 C 119.2 0.1 1 519 . 63 ALA H H 7.48 0.01 1 520 . 63 ALA HA H 4.40 0.01 1 521 . 63 ALA HB H 1.43 0.01 1 522 . 63 ALA CA C 52.5 0.1 1 523 . 63 ALA CB C 19.8 0.1 1 stop_ save_