data_15277 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full Length Leader Protease of Foot and Mouth Disease Virus C51A Mutant ; _BMRB_accession_number 15277 _BMRB_flat_file_name bmr15277.str _Entry_type original _Submission_date 2007-06-01 _Accession_date 2007-06-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Solution NMR Structure and Oligomerisation State of the Leader Protease of Foot and Mouth Disease Virus ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cencic Regina . . 2 Mayer Christina . . 3 Juliano Maria A. . 4 Juliano Luiz . . 5 Konrat Robert . . 6 Kontaxis Georg . . 7 Skern Tim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 131 "13C chemical shifts" 286 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-02 update BMRB 'complete entry citation' 2007-07-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15278 sLbpro stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Investigating the substrate specificity and oligomerisation of the leader protease of foot and mouth disease virus using NMR' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17897674 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cencic Regina . . 2 Mayer Christina . . 3 Juliano Maria A. . 4 Juliano Luiz . . 5 Konrat Robert . . 6 Kontaxis Georg . . 7 Skern Tim . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 373 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1071 _Page_last 1087 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Leader Protease' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Leader Protease' $Lbpro stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Lbpro _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lbpro _Molecular_mass 38529.820 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 173 _Mol_residue_sequence ; MELTLYNGEKKTFYSRPNNH DNAWLNAILQLFRYVEEPFF DWVYSSPENLTLEAIKQLED LTGLELHEGGPPALVIWNIK HLLHTGIGTASRPSEVCVVD GTDMCLADFHAGIFLKGQEH AVFACVTSNGWYAIDDEDFY PWTPDPSDVLVFVPYDQEPL NGEWKAKVQRKLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 29 MET 2 30 GLU 3 31 LEU 4 32 THR 5 33 LEU 6 34 TYR 7 35 ASN 8 36 GLY 9 37 GLU 10 38 LYS 11 39 LYS 12 40 THR 13 41 PHE 14 42 TYR 15 43 SER 16 44 ARG 17 45 PRO 18 46 ASN 19 47 ASN 20 48 HIS 21 49 ASP 22 50 ASN 23 51 ALA 24 52 TRP 25 53 LEU 26 54 ASN 27 55 ALA 28 56 ILE 29 57 LEU 30 58 GLN 31 59 LEU 32 60 PHE 33 61 ARG 34 62 TYR 35 63 VAL 36 64 GLU 37 65 GLU 38 66 PRO 39 67 PHE 40 68 PHE 41 69 ASP 42 70 TRP 43 71 VAL 44 72 TYR 45 73 SER 46 74 SER 47 75 PRO 48 76 GLU 49 77 ASN 50 78 LEU 51 79 THR 52 80 LEU 53 81 GLU 54 82 ALA 55 83 ILE 56 84 LYS 57 85 GLN 58 86 LEU 59 87 GLU 60 88 ASP 61 89 LEU 62 90 THR 63 91 GLY 64 92 LEU 65 93 GLU 66 94 LEU 67 95 HIS 68 96 GLU 69 97 GLY 70 98 GLY 71 99 PRO 72 100 PRO 73 101 ALA 74 102 LEU 75 103 VAL 76 104 ILE 77 105 TRP 78 106 ASN 79 107 ILE 80 108 LYS 81 109 HIS 82 110 LEU 83 111 LEU 84 112 HIS 85 113 THR 86 114 GLY 87 115 ILE 88 116 GLY 89 117 THR 90 118 ALA 91 119 SER 92 120 ARG 93 121 PRO 94 122 SER 95 123 GLU 96 124 VAL 97 125 CYS 98 126 VAL 99 127 VAL 100 128 ASP 101 129 GLY 102 130 THR 103 131 ASP 104 132 MET 105 133 CYS 106 134 LEU 107 135 ALA 108 136 ASP 109 137 PHE 110 138 HIS 111 139 ALA 112 140 GLY 113 141 ILE 114 142 PHE 115 143 LEU 116 144 LYS 117 145 GLY 118 146 GLN 119 147 GLU 120 148 HIS 121 149 ALA 122 150 VAL 123 151 PHE 124 152 ALA 125 153 CYS 126 154 VAL 127 155 THR 128 156 SER 129 157 ASN 130 158 GLY 131 159 TRP 132 160 TYR 133 161 ALA 134 162 ILE 135 163 ASP 136 164 ASP 137 165 GLU 138 166 ASP 139 167 PHE 140 168 TYR 141 169 PRO 142 170 TRP 143 171 THR 144 172 PRO 145 173 ASP 146 174 PRO 147 175 SER 148 176 ASP 149 177 VAL 150 178 LEU 151 179 VAL 152 180 PHE 153 181 VAL 154 182 PRO 155 183 TYR 156 184 ASP 157 185 GLN 158 186 GLU 159 187 PRO 160 188 LEU 161 189 ASN 162 190 GLY 163 191 GLU 164 192 TRP 165 193 LYS 166 194 ALA 167 195 LYS 168 196 VAL 169 197 GLN 170 198 ARG 171 199 LYS 172 200 LEU 173 201 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 15278 sLbpro 96.53 167 100.00 100.00 2.73e-120 PDB 1QMY "Fmdv Leader Protease (lbshort-c51a-c133s)" 96.53 167 99.40 99.40 4.07e-119 PDB 1QOL "Structure Of The Fmdv Leader Protease" 100.00 173 100.00 100.00 6.07e-125 PDB 2JQF "Full Length Leader Protease Of Foot And Mouth Disease Virus C51a Mutant" 100.00 173 100.00 100.00 6.07e-125 PDB 2JQG "Leader Protease" 96.53 167 100.00 100.00 2.73e-120 PDB 4QBB "Structure Of The Foot-and-mouth Disease Virus Leader Proteinase In Complex With Inhibitor (n~2~-[(3s)-4-({(2r)-1-[(4- Carbamimi" 96.53 167 99.40 99.40 2.16e-119 EMBL CAA25416 "polyprotein precursor [Foot-and-mouth disease virus]" 100.00 2332 98.84 99.42 1.53e-114 EMBL CAC86575 "polyprotein [Foot-and-mouth disease virus - type O]" 100.00 2332 98.27 98.84 1.98e-113 GB AAT01757 "polyprotein [Foot-and-mouth disease virus - type O]" 100.00 2332 98.84 99.42 1.82e-114 GB AAT01758 "polyprotein [Foot-and-mouth disease virus - type O]" 100.00 2332 98.84 99.42 1.97e-114 GB AAT01759 "polyprotein [Foot-and-mouth disease virus - type O]" 100.00 2332 98.84 99.42 1.93e-114 GB AAT01760 "polyprotein [Foot-and-mouth disease virus - type O]" 100.00 2332 98.84 99.42 2.09e-114 GB AAT01761 "polyprotein [Foot-and-mouth disease virus - type O]" 100.00 2332 98.27 98.84 1.87e-113 PIR GNNYF "genome polyprotein - foot-and-mouth disease virus O (strains O1K and O1BFS) [Foot-and-mouth disease virus - type O]" 100.00 2332 98.84 99.42 1.53e-114 SP P03305 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Leader protease; Short=Lpro; Contains: RecName: Full=Protein VP0; Alt" 100.00 2332 98.84 99.42 1.53e-114 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Lbpro . 12110 Viruses . Aphthovirus 'Foot-and-mouth disease virus' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Lbpro 'recombinant technology' . Escherichia coli BL21 (DE)pLysS pET8c stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lbpro 1 mM '[U-100% 13C; U-100% 15N]' DTT 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lbpro 1 mM '[U-100% 15N]' DTT 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lbpro 1 mM '[U-100% 15N]' DTT 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 10 mM 'natural abundance' 'Pf1 phage' 17 mg/ml 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_IPAP_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . 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 water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal indirect . . . 1.0 water N 15 protons ppm 4.773 internal 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Leader Protease' _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 30 2 GLU C C 174.570 0.100 1 2 30 2 GLU CA C 55.670 0.100 1 3 31 3 LEU H H 8.950 0.030 1 4 31 3 LEU CA C 53.420 0.100 1 5 31 3 LEU N N 126.940 0.050 1 6 32 4 THR H H 8.620 0.030 1 7 32 4 THR C C 174.370 0.100 1 8 32 4 THR CA C 62.550 0.100 1 9 32 4 THR N N 118.800 0.050 1 10 33 5 LEU H H 8.980 0.030 1 11 33 5 LEU CA C 54.600 0.100 1 12 33 5 LEU N N 125.260 0.050 1 13 34 6 TYR H H 9.840 0.030 1 14 34 6 TYR C C 174.440 0.100 1 15 34 6 TYR CA C 60.260 0.100 1 16 34 6 TYR N N 120.300 0.050 1 17 35 7 ASN H H 6.580 0.030 1 18 35 7 ASN C C 176.490 0.100 1 19 35 7 ASN CA C 50.590 0.100 1 20 35 7 ASN CB C 36.940 0.100 1 21 35 7 ASN N N 116.930 0.050 1 22 36 8 GLY H H 7.950 0.030 1 23 36 8 GLY C C 173.830 0.100 1 24 36 8 GLY CA C 45.010 0.100 1 25 36 8 GLY N N 108.780 0.050 1 26 37 9 GLU H H 7.120 0.030 1 27 37 9 GLU C C 174.690 0.100 1 28 37 9 GLU CA C 56.110 0.100 1 29 37 9 GLU CB C 30.550 0.100 1 30 37 9 GLU N N 120.240 0.050 1 31 38 10 LYS H H 8.400 0.030 1 32 38 10 LYS C C 176.870 0.100 1 33 38 10 LYS CA C 54.980 0.100 1 34 38 10 LYS CB C 34.440 0.100 1 35 38 10 LYS N N 121.320 0.050 1 36 39 11 LYS H H 8.830 0.030 1 37 39 11 LYS C C 173.900 0.100 1 38 39 11 LYS CA C 55.710 0.100 1 39 39 11 LYS CB C 37.170 0.100 1 40 39 11 LYS N N 123.710 0.050 1 41 40 12 THR H H 8.390 0.030 1 42 40 12 THR C C 172.900 0.100 1 43 40 12 THR CA C 61.890 0.100 1 44 40 12 THR CB C 69.770 0.100 1 45 40 12 THR N N 118.830 0.050 1 46 41 13 PHE H H 8.600 0.030 1 47 41 13 PHE CA C 55.880 0.100 1 48 41 13 PHE CB C 42.850 0.100 1 49 41 13 PHE N N 124.240 0.050 1 50 42 14 TYR H H 8.810 0.030 1 51 42 14 TYR C C 175.420 0.100 1 52 42 14 TYR CA C 54.400 0.100 1 53 42 14 TYR CB C 40.460 0.100 1 54 42 14 TYR N N 120.700 0.050 1 55 43 15 SER H H 8.700 0.030 1 56 43 15 SER C C 172.700 0.100 1 57 43 15 SER CA C 59.990 0.100 1 58 43 15 SER CB C 64.670 0.100 1 59 43 15 SER N N 117.210 0.050 1 60 44 16 ARG H H 7.330 0.030 1 61 44 16 ARG CA C 49.850 0.100 1 62 44 16 ARG N N 119.610 0.050 1 63 45 17 PRO C C 177.800 0.100 1 64 45 17 PRO CA C 61.340 0.100 1 65 45 17 PRO CB C 32.640 0.100 1 66 46 18 ASN H H 9.210 0.030 1 67 46 18 ASN CA C 51.000 0.100 1 68 46 18 ASN N N 119.950 0.050 1 69 47 19 ASN C C 174.980 0.100 1 70 47 19 ASN CA C 52.280 0.100 1 71 47 19 ASN CB C 39.440 0.100 1 72 48 20 HIS H H 8.620 0.030 1 73 48 20 HIS CA C 56.010 0.100 1 74 48 20 HIS N N 120.560 0.050 1 75 49 21 ASP H H 8.840 0.030 1 76 49 21 ASP CA C 56.040 0.100 1 77 49 21 ASP CB C 39.530 0.100 1 78 49 21 ASP N N 121.300 0.050 1 79 50 22 ASN H H 8.250 0.030 1 80 50 22 ASN CA C 53.670 0.100 1 81 50 22 ASN N N 104.900 0.050 1 82 51 23 ALA H H 8.690 0.030 1 83 51 23 ALA CA C 55.630 0.100 1 84 51 23 ALA N N 127.200 0.050 1 85 54 26 ASN C C 176.360 0.100 1 86 54 26 ASN CA C 55.860 0.100 1 87 55 27 ALA H H 8.290 0.030 1 88 55 27 ALA C C 179.310 0.100 1 89 55 27 ALA CA C 55.440 0.100 1 90 55 27 ALA CB C 18.210 0.100 1 91 55 27 ALA N N 119.800 0.050 1 92 56 28 ILE H H 6.950 0.030 1 93 56 28 ILE CA C 66.090 0.100 1 94 56 28 ILE N N 117.520 0.050 1 95 57 29 LEU H H 8.670 0.030 1 96 57 29 LEU C C 180.080 0.100 1 97 57 29 LEU CA C 58.280 0.100 1 98 57 29 LEU N N 119.200 0.050 1 99 58 30 GLN H H 8.100 0.030 1 100 58 30 GLN C C 177.780 0.100 1 101 58 30 GLN CA C 56.940 0.100 1 102 58 30 GLN N N 116.120 0.050 1 103 59 31 LEU H H 7.730 0.030 1 104 59 31 LEU CA C 58.200 0.100 1 105 59 31 LEU N N 120.170 0.050 1 106 60 32 PHE H H 9.100 0.030 1 107 60 32 PHE C C 178.200 0.100 1 108 60 32 PHE CA C 56.920 0.100 1 109 60 32 PHE N N 117.500 0.050 1 110 61 33 ARG H H 7.970 0.030 1 111 61 33 ARG CA C 57.670 0.100 1 112 61 33 ARG N N 123.130 0.050 1 113 62 34 TYR H H 8.600 0.030 1 114 62 34 TYR C C 177.100 0.100 1 115 62 34 TYR CA C 63.330 0.100 1 116 62 34 TYR N N 121.400 0.050 1 117 63 35 VAL H H 8.220 0.030 1 118 63 35 VAL C C 174.920 0.100 1 119 63 35 VAL CA C 60.780 0.100 1 120 63 35 VAL N N 106.830 0.050 1 121 64 36 GLU H H 7.650 0.030 1 122 64 36 GLU C C 175.220 0.100 1 123 64 36 GLU CA C 57.190 0.100 1 124 64 36 GLU CB C 25.240 0.100 1 125 64 36 GLU N N 118.840 0.050 1 126 65 37 GLU H H 8.700 0.030 1 127 65 37 GLU CA C 51.780 0.100 1 128 65 37 GLU N N 122.780 0.050 1 129 67 39 PHE C C 175.450 0.100 1 130 67 39 PHE CA C 63.380 0.100 1 131 68 40 PHE H H 8.740 0.030 1 132 68 40 PHE CA C 55.250 0.100 1 133 68 40 PHE N N 110.820 0.050 1 134 69 41 ASP H H 8.550 0.030 1 135 69 41 ASP C C 177.860 0.100 1 136 69 41 ASP CA C 58.810 0.100 1 137 69 41 ASP N N 125.400 0.050 1 138 70 42 TRP H H 7.960 0.030 1 139 70 42 TRP C C 176.380 0.100 1 140 70 42 TRP CA C 57.740 0.100 1 141 70 42 TRP N N 116.540 0.050 1 142 71 43 VAL H H 6.370 0.030 1 143 71 43 VAL CA C 63.730 0.100 1 144 71 43 VAL N N 118.930 0.050 1 145 72 44 TYR C C 176.750 0.100 1 146 72 44 TYR CA C 62.280 0.100 1 147 73 45 SER H H 8.260 0.030 1 148 73 45 SER C C 174.010 0.100 1 149 73 45 SER CA C 58.430 0.100 1 150 73 45 SER CB C 63.740 0.100 1 151 73 45 SER N N 107.720 0.050 1 152 74 46 SER H H 6.660 0.030 1 153 74 46 SER CA C 55.590 0.100 1 154 74 46 SER CB C 64.180 0.100 1 155 74 46 SER N N 115.920 0.050 1 156 77 49 ASN C C 176.330 0.100 1 157 77 49 ASN CA C 52.650 0.100 1 158 78 50 LEU H H 8.390 0.030 1 159 78 50 LEU C C 176.250 0.100 1 160 78 50 LEU CA C 53.970 0.100 1 161 78 50 LEU N N 127.960 0.050 1 162 79 51 THR H H 7.720 0.030 1 163 79 51 THR C C 175.210 0.100 1 164 79 51 THR CA C 68.450 0.100 1 165 79 51 THR N N 116.270 0.050 1 166 80 52 LEU H H 8.550 0.030 1 167 80 52 LEU C C 179.160 0.100 1 168 80 52 LEU CA C 58.200 0.100 1 169 80 52 LEU N N 118.750 0.050 1 170 81 53 GLU H H 8.190 0.030 1 171 81 53 GLU C C 179.670 0.100 1 172 81 53 GLU CA C 59.930 0.100 1 173 81 53 GLU N N 120.870 0.050 1 174 82 54 ALA H H 7.970 0.030 1 175 82 54 ALA CA C 55.380 0.100 1 176 82 54 ALA CB C 18.140 0.100 1 177 82 54 ALA N N 123.130 0.050 1 178 83 55 ILE H H 8.400 0.030 1 179 83 55 ILE C C 177.390 0.100 1 180 83 55 ILE CA C 67.620 0.100 1 181 83 55 ILE N N 118.400 0.050 1 182 84 56 LYS H H 8.180 0.030 1 183 84 56 LYS C C 179.010 0.100 1 184 84 56 LYS CA C 59.610 0.100 1 185 84 56 LYS N N 119.390 0.050 1 186 85 57 GLN H H 7.970 0.030 1 187 85 57 GLN CA C 59.480 0.100 1 188 85 57 GLN N N 118.320 0.050 1 189 86 58 LEU H H 8.700 0.030 1 190 86 58 LEU C C 181.210 0.100 1 191 86 58 LEU CA C 58.130 0.100 1 192 86 58 LEU N N 117.900 0.050 1 193 87 59 GLU H H 9.270 0.030 1 194 87 59 GLU C C 179.570 0.100 1 195 87 59 GLU CA C 60.900 0.100 1 196 87 59 GLU CB C 29.730 0.100 1 197 87 59 GLU N N 126.240 0.050 1 198 88 60 ASP H H 8.040 0.030 1 199 88 60 ASP C C 178.930 0.100 1 200 88 60 ASP CA C 57.520 0.100 1 201 88 60 ASP CB C 40.670 0.100 1 202 88 60 ASP N N 121.010 0.050 1 203 89 61 LEU H H 8.310 0.030 1 204 89 61 LEU C C 179.200 0.100 1 205 89 61 LEU CA C 57.230 0.100 1 206 89 61 LEU N N 116.330 0.050 1 207 90 62 THR H H 8.190 0.030 1 208 90 62 THR C C 176.090 0.100 1 209 90 62 THR CA C 62.780 0.100 1 210 90 62 THR N N 104.600 0.050 1 211 91 63 GLY H H 8.380 0.030 1 212 91 63 GLY C C 173.760 0.100 1 213 91 63 GLY CA C 46.020 0.100 1 214 91 63 GLY N N 111.930 0.050 1 215 92 64 LEU H H 7.740 0.030 1 216 92 64 LEU C C 175.860 0.100 1 217 92 64 LEU CA C 53.800 0.100 1 218 92 64 LEU N N 120.120 0.050 1 219 93 65 GLU H H 8.070 0.030 1 220 93 65 GLU CA C 56.220 0.100 1 221 93 65 GLU CB C 29.820 0.100 1 222 93 65 GLU N N 121.060 0.050 1 223 94 66 LEU H H 10.310 0.030 1 224 94 66 LEU CA C 54.310 0.100 1 225 94 66 LEU N N 128.200 0.050 1 226 95 67 HIS H H 8.830 0.030 1 227 95 67 HIS CA C 59.210 0.100 1 228 95 67 HIS CB C 29.490 0.100 1 229 95 67 HIS N N 117.300 0.050 1 230 96 68 GLU H H 8.760 0.030 1 231 96 68 GLU CA C 54.440 0.100 1 232 96 68 GLU CB C 29.870 0.100 1 233 96 68 GLU N N 123.800 0.050 1 234 97 69 GLY H H 8.420 0.030 1 235 97 69 GLY CA C 44.240 0.100 1 236 97 69 GLY N N 110.200 0.050 1 237 98 70 GLY H H 7.810 0.030 1 238 98 70 GLY CA C 44.250 0.100 1 239 98 70 GLY N N 104.200 0.050 1 240 100 72 PRO CA C 66.430 0.100 1 241 100 72 PRO CB C 31.640 0.100 1 242 101 73 ALA H H 9.380 0.030 1 243 101 73 ALA CA C 55.290 0.100 1 244 101 73 ALA CB C 18.960 0.100 1 245 101 73 ALA N N 117.800 0.050 1 246 102 74 LEU H H 6.570 0.030 1 247 102 74 LEU CA C 56.690 0.100 1 248 102 74 LEU CB C 40.900 0.100 1 249 102 74 LEU N N 114.400 0.050 1 250 103 75 VAL H H 7.820 0.030 1 251 103 75 VAL CA C 67.850 0.100 1 252 103 75 VAL N N 119.500 0.050 1 253 104 76 ILE H H 7.590 0.030 1 254 104 76 ILE CA C 65.540 0.100 1 255 104 76 ILE N N 114.900 0.050 1 256 105 77 TRP H H 8.170 0.030 1 257 105 77 TRP C C 178.040 0.100 1 258 105 77 TRP CA C 60.560 0.100 1 259 105 77 TRP N N 117.100 0.050 1 260 106 78 ASN H H 7.990 0.030 1 261 106 78 ASN C C 176.140 0.100 1 262 106 78 ASN CA C 55.350 0.100 1 263 106 78 ASN N N 113.280 0.050 1 264 107 79 ILE H H 7.440 0.030 1 265 107 79 ILE C C 177.490 0.100 1 266 107 79 ILE CA C 60.960 0.100 1 267 107 79 ILE CB C 38.540 0.100 1 268 107 79 ILE N N 109.220 0.050 1 269 108 80 LYS H H 7.110 0.030 1 270 108 80 LYS C C 176.340 0.100 1 271 108 80 LYS CA C 59.640 0.100 1 272 108 80 LYS CB C 32.010 0.100 1 273 108 80 LYS N N 120.710 0.050 1 274 109 81 HIS H H 8.760 0.030 1 275 109 81 HIS C C 176.020 0.100 1 276 109 81 HIS CA C 57.650 0.100 1 277 109 81 HIS N N 118.460 0.050 1 278 110 82 LEU H H 7.600 0.030 1 279 110 82 LEU C C 176.610 0.100 1 280 110 82 LEU CA C 53.850 0.100 1 281 110 82 LEU N N 120.570 0.050 1 282 111 83 LEU H H 6.760 0.030 1 283 111 83 LEU CA C 53.250 0.100 1 284 111 83 LEU N N 116.380 0.050 1 285 112 84 HIS H H 9.810 0.030 1 286 112 84 HIS C C 174.800 0.100 1 287 112 84 HIS CA C 56.560 0.100 1 288 112 84 HIS N N 122.200 0.050 1 289 113 85 THR H H 7.410 0.030 1 290 113 85 THR C C 173.510 0.100 1 291 113 85 THR CA C 62.810 0.100 1 292 113 85 THR CB C 70.570 0.100 1 293 113 85 THR N N 118.430 0.050 1 294 114 86 GLY H H 9.320 0.030 1 295 114 86 GLY C C 171.900 0.100 1 296 114 86 GLY CA C 46.720 0.100 1 297 114 86 GLY N N 116.670 0.050 1 298 115 87 ILE H H 7.790 0.030 1 299 115 87 ILE C C 176.380 0.100 1 300 115 87 ILE CA C 57.050 0.100 1 301 115 87 ILE N N 123.860 0.050 1 302 116 88 GLY H H 9.000 0.030 1 303 116 88 GLY C C 173.010 0.100 1 304 116 88 GLY CA C 43.700 0.100 1 305 116 88 GLY N N 116.230 0.050 1 306 117 89 THR H H 8.040 0.030 1 307 117 89 THR C C 175.720 0.100 1 308 117 89 THR CA C 59.130 0.100 1 309 117 89 THR N N 111.880 0.050 1 310 118 90 ALA H H 7.320 0.030 1 311 118 90 ALA C C 178.590 0.100 1 312 118 90 ALA CA C 55.860 0.100 1 313 118 90 ALA CB C 18.710 0.100 1 314 118 90 ALA N N 119.560 0.050 1 315 119 91 SER H H 8.230 0.030 1 316 119 91 SER C C 174.310 0.100 1 317 119 91 SER CA C 60.630 0.100 1 318 119 91 SER CB C 63.090 0.100 1 319 119 91 SER N N 109.370 0.050 1 320 120 92 ARG H H 7.410 0.030 1 321 120 92 ARG CA C 53.020 0.100 1 322 120 92 ARG N N 123.330 0.050 1 323 121 93 PRO C C 177.390 0.100 1 324 121 93 PRO CA C 64.140 0.100 1 325 121 93 PRO CB C 34.260 0.100 1 326 122 94 SER H H 6.350 0.030 1 327 122 94 SER CA C 55.580 0.100 1 328 122 94 SER N N 113.250 0.050 1 329 123 95 GLU H H 8.220 0.030 1 330 123 95 GLU C C 176.150 0.100 1 331 123 95 GLU CA C 59.880 0.100 1 332 123 95 GLU CB C 30.570 0.100 1 333 123 95 GLU N N 122.000 0.050 1 334 124 96 VAL H H 8.030 0.030 1 335 124 96 VAL C C 174.700 0.100 1 336 124 96 VAL CA C 60.950 0.100 1 337 124 96 VAL CB C 34.730 0.100 1 338 124 96 VAL N N 114.620 0.050 1 339 125 97 CYS H H 8.750 0.030 1 340 125 97 CYS CA C 55.910 0.100 1 341 125 97 CYS N N 120.530 0.050 1 342 130 102 THR C C 174.050 0.100 1 343 130 102 THR CA C 63.670 0.100 1 344 130 102 THR CB C 68.950 0.100 1 345 131 103 ASP H H 8.550 0.030 1 346 131 103 ASP C C 175.230 0.100 1 347 131 103 ASP CA C 55.470 0.100 1 348 131 103 ASP CB C 41.010 0.100 1 349 131 103 ASP N N 126.410 0.050 1 350 132 104 MET H H 8.190 0.030 1 351 132 104 MET C C 175.610 0.100 1 352 132 104 MET CA C 52.440 0.100 1 353 132 104 MET CB C 32.720 0.100 1 354 132 104 MET N N 121.940 0.050 1 355 133 105 CYS H H 8.940 0.030 1 356 133 105 CYS C C 173.690 0.100 1 357 133 105 CYS CA C 55.800 0.100 1 358 133 105 CYS CB C 30.660 0.100 1 359 133 105 CYS N N 118.310 0.050 1 360 134 106 LEU H H 6.870 0.030 1 361 134 106 LEU CA C 57.160 0.100 1 362 134 106 LEU CB C 41.400 0.100 1 363 134 106 LEU N N 120.300 0.050 1 364 135 107 ALA H H 7.480 0.030 1 365 135 107 ALA C C 177.620 0.100 1 366 135 107 ALA CA C 52.880 0.100 1 367 135 107 ALA CB C 18.590 0.100 1 368 135 107 ALA N N 115.540 0.050 1 369 136 108 ASP H H 7.520 0.030 1 370 136 108 ASP C C 176.810 0.100 1 371 136 108 ASP CA C 56.060 0.100 1 372 136 108 ASP CB C 42.790 0.100 1 373 136 108 ASP N N 115.310 0.050 1 374 137 109 PHE H H 7.430 0.030 1 375 137 109 PHE C C 171.540 0.100 1 376 137 109 PHE CA C 55.600 0.100 1 377 137 109 PHE CB C 41.670 0.100 1 378 137 109 PHE N N 115.290 0.050 1 379 138 110 HIS H H 7.030 0.030 1 380 138 110 HIS C C 174.350 0.100 1 381 138 110 HIS CA C 52.400 0.100 1 382 138 110 HIS N N 109.610 0.050 1 383 139 111 ALA H H 7.310 0.030 1 384 139 111 ALA C C 176.700 0.100 1 385 139 111 ALA CA C 51.350 0.100 1 386 139 111 ALA N N 117.540 0.050 1 387 140 112 GLY H H 8.790 0.030 1 388 140 112 GLY C C 170.260 0.100 1 389 140 112 GLY CA C 47.320 0.100 1 390 140 112 GLY N N 104.630 0.050 1 391 141 113 ILE H H 8.680 0.030 1 392 141 113 ILE CA C 60.720 0.100 1 393 141 113 ILE N N 117.550 0.050 1 394 142 114 PHE H H 9.060 0.030 1 395 142 114 PHE CA C 55.990 0.100 1 396 142 114 PHE N N 124.900 0.050 1 397 143 115 LEU H H 8.490 0.030 1 398 143 115 LEU CA C 56.060 0.100 1 399 143 115 LEU N N 122.200 0.050 1 400 144 116 LYS H H 8.020 0.030 1 401 144 116 LYS CA C 56.080 0.100 1 402 144 116 LYS N N 124.800 0.050 1 403 145 117 GLY H H 8.680 0.030 1 404 145 117 GLY CA C 45.090 0.100 1 405 145 117 GLY N N 114.900 0.050 1 406 146 118 GLN H H 8.380 0.030 1 407 146 118 GLN CA C 58.120 0.100 1 408 146 118 GLN N N 118.800 0.050 1 409 150 122 VAL C C 173.990 0.100 1 410 150 122 VAL CA C 59.130 0.100 1 411 151 123 PHE H H 7.660 0.030 1 412 151 123 PHE C C 172.740 0.100 1 413 151 123 PHE CA C 55.690 0.100 1 414 151 123 PHE N N 122.150 0.050 1 415 152 124 ALA H H 8.530 0.030 1 416 152 124 ALA C C 174.690 0.100 1 417 152 124 ALA CA C 51.140 0.100 1 418 152 124 ALA CB C 22.720 0.100 1 419 152 124 ALA N N 127.680 0.050 1 420 153 125 CYS H H 9.090 0.030 1 421 153 125 CYS C C 172.200 0.100 1 422 153 125 CYS CA C 55.760 0.100 1 423 153 125 CYS N N 113.120 0.050 1 424 154 126 VAL H H 7.870 0.030 1 425 154 126 VAL C C 175.690 0.100 1 426 154 126 VAL CA C 64.310 0.100 1 427 154 126 VAL N N 121.060 0.050 1 428 155 127 THR H H 6.870 0.030 1 429 155 127 THR C C 177.400 0.100 1 430 155 127 THR CA C 59.410 0.100 1 431 155 127 THR N N 116.030 0.050 1 432 156 128 SER H H 8.390 0.030 1 433 156 128 SER C C 174.510 0.100 1 434 156 128 SER CA C 60.670 0.100 1 435 156 128 SER N N 116.530 0.050 1 436 157 129 ASN H H 8.130 0.030 1 437 157 129 ASN C C 174.240 0.100 1 438 157 129 ASN CA C 52.530 0.100 1 439 157 129 ASN N N 118.890 0.050 1 440 158 130 GLY H H 7.650 0.030 1 441 158 130 GLY C C 175.750 0.100 1 442 158 130 GLY CA C 43.600 0.100 1 443 158 130 GLY N N 107.930 0.050 1 444 159 131 TRP H H 8.940 0.030 1 445 159 131 TRP C C 177.140 0.100 1 446 159 131 TRP CA C 60.830 0.100 1 447 159 131 TRP N N 123.940 0.050 1 448 160 132 TYR H H 9.530 0.030 1 449 160 132 TYR C C 174.000 0.100 1 450 160 132 TYR CA C 57.470 0.100 1 451 160 132 TYR CB C 44.250 0.100 1 452 160 132 TYR N N 127.740 0.050 1 453 161 133 ALA H H 9.040 0.030 1 454 161 133 ALA CA C 50.220 0.100 1 455 161 133 ALA CB C 20.660 0.100 1 456 161 133 ALA N N 120.650 0.050 1 457 162 134 ILE H H 8.920 0.030 1 458 162 134 ILE C C 175.440 0.100 1 459 162 134 ILE CA C 62.360 0.100 1 460 162 134 ILE N N 117.630 0.050 1 461 163 135 ASP H H 8.980 0.030 1 462 163 135 ASP CA C 51.360 0.100 1 463 163 135 ASP N N 130.630 0.050 1 464 164 136 ASP H H 7.790 0.030 1 465 164 136 ASP CA C 58.780 0.100 1 466 164 136 ASP N N 119.400 0.050 1 467 165 137 GLU H H 8.520 0.030 1 468 165 137 GLU CA C 57.830 0.100 1 469 165 137 GLU CB C 30.580 0.100 1 470 165 137 GLU N N 124.060 0.050 1 471 166 138 ASP H H 8.550 0.030 1 472 166 138 ASP C C 173.320 0.100 1 473 166 138 ASP CA C 54.370 0.100 1 474 166 138 ASP CB C 44.550 0.100 1 475 166 138 ASP N N 121.000 0.050 1 476 167 139 PHE H H 8.600 0.030 1 477 167 139 PHE C C 175.910 0.100 1 478 167 139 PHE CA C 55.690 0.100 1 479 167 139 PHE CB C 42.550 0.100 1 480 167 139 PHE N N 119.750 0.050 1 481 168 140 TYR H H 8.130 0.030 1 482 168 140 TYR CA C 54.700 0.100 1 483 168 140 TYR N N 118.850 0.050 1 484 169 141 PRO C C 177.010 0.100 1 485 169 141 PRO CA C 62.560 0.100 1 486 170 142 TRP H H 8.180 0.030 1 487 170 142 TRP C C 172.270 0.100 1 488 170 142 TRP CA C 58.900 0.100 1 489 170 142 TRP N N 126.950 0.050 1 490 171 143 THR H H 7.460 0.030 1 491 171 143 THR CA C 58.870 0.100 1 492 171 143 THR CB C 69.060 0.100 1 493 171 143 THR N N 122.710 0.050 1 494 174 146 PRO C C 177.080 0.100 1 495 174 146 PRO CA C 64.910 0.100 1 496 174 146 PRO CB C 31.060 0.100 1 497 175 147 SER H H 8.720 0.030 1 498 175 147 SER CA C 60.830 0.100 1 499 175 147 SER CB C 63.190 0.100 1 500 175 147 SER N N 115.450 0.050 1 501 176 148 ASP H H 8.180 0.030 1 502 176 148 ASP CA C 53.880 0.100 1 503 176 148 ASP CB C 42.120 0.100 1 504 176 148 ASP N N 122.100 0.050 1 505 177 149 VAL H H 7.230 0.030 1 506 177 149 VAL CA C 61.940 0.100 1 507 177 149 VAL N N 121.100 0.050 1 508 178 150 LEU H H 8.370 0.030 1 509 178 150 LEU CA C 55.300 0.100 1 510 178 150 LEU N N 122.400 0.050 1 511 179 151 VAL H H 6.980 0.030 1 512 179 151 VAL C C 174.260 0.100 1 513 179 151 VAL CA C 59.130 0.100 1 514 179 151 VAL N N 116.000 0.050 1 515 180 152 PHE H H 9.390 0.030 1 516 180 152 PHE C C 172.420 0.100 1 517 180 152 PHE CA C 55.310 0.100 1 518 180 152 PHE N N 121.940 0.050 1 519 181 153 VAL H H 8.260 0.030 1 520 181 153 VAL N N 121.440 0.050 1 521 182 154 PRO CA C 62.200 0.100 1 522 182 154 PRO CB C 33.790 0.100 1 523 183 155 TYR H H 7.520 0.030 1 524 183 155 TYR CA C 60.540 0.100 1 525 183 155 TYR N N 117.300 0.050 1 526 184 156 ASP H H 8.970 0.030 1 527 184 156 ASP CA C 54.500 0.100 1 528 184 156 ASP CB C 41.370 0.100 1 529 184 156 ASP N N 121.500 0.050 1 530 185 157 GLN H H 8.560 0.030 1 531 185 157 GLN CA C 55.140 0.100 1 532 185 157 GLN CB C 29.780 0.100 1 533 185 157 GLN N N 121.300 0.050 1 534 186 158 GLU H H 8.450 0.030 1 535 186 158 GLU CA C 54.650 0.100 1 536 186 158 GLU CB C 29.760 0.100 1 537 186 158 GLU N N 123.600 0.050 1 538 187 159 PRO C C 177.060 0.100 1 539 187 159 PRO CA C 62.990 0.100 1 540 188 160 LEU H H 8.520 0.030 1 541 188 160 LEU CA C 55.080 0.100 1 542 188 160 LEU N N 123.500 0.050 1 543 189 161 ASN H H 8.580 0.030 1 544 189 161 ASN CA C 52.980 0.100 1 545 189 161 ASN N N 120.100 0.050 1 546 190 162 GLY H H 8.100 0.030 1 547 190 162 GLY CA C 45.220 0.100 1 548 190 162 GLY N N 108.000 0.050 1 stop_ save_