data_19409 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformation and dynamics of the periplasmic membrane-protein chaperone complexes OmpX Skp and tOmpA Skp ; _BMRB_accession_number 19409 _BMRB_flat_file_name bmr19409.str _Entry_type original _Submission_date 2013-08-03 _Accession_date 2013-08-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Skp 15N-1H-backbone chemical shifts when bound to its substrate tOmpA' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Burmann Bjoern M. . 2 Wang Congwei . . 3 Hiller Sebastian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 147 "15N chemical shifts" 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-16 update author 'update entry citation' 2013-09-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19407 'Corresponding chemical shifts of Skp when bound to its substrate OmpX' 19408 'Corresponding chemical shifts of apo-SKP' 19410 'tOmpA within the trimeric chaperone Skp' 19411 'OmpX within the trimeric chaperone Skp' stop_ _Original_release_date 2015-07-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformation and dynamics of the periplasmic membrane-protein-chaperone complexes OmpX-Skp and tOmpA-Skp ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24077225 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Burmann Bjoern M. . 2 Wang Congwei . . 3 Hiller Sebastian . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature Structural and Molecular Biology' _Journal_volume 20 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1265 _Page_last 1272 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Trimeric Skp with bound tOmpA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Skp, chain 1' $Escherichia_Coli_Skp 'Skp, chain 2' $Escherichia_Coli_Skp 'Skp, chain 3' $Escherichia_Coli_Skp tOmpA $Escherichia_Coli_tOmpA stop_ _System_molecular_weight 67100 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Escherichia_Coli_Skp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Escherichia_Coli_Skp _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MADKIAIVNMGSLFQQVAQK TGVSNTLENEFKGRASELQR METDLQAKMKKLQSMKAGSD RTKLEKDVMAQRQTFAQKAQ AFEQDRARRSNEERGKLVTR IQTAVKSVANSQDIDLVVDA NAVAYNSSDVKDITADVLKQ VK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 GLY 3 2 SER 4 3 SER 5 4 HIS 6 5 HIS 7 6 HIS 8 7 HIS 9 8 HIS 10 9 HIS 11 10 SER 12 11 SER 13 12 GLY 14 13 LEU 15 14 VAL 16 15 PRO 17 16 ARG 18 17 GLY 19 18 SER 20 19 HIS 21 20 MET 22 21 ALA 23 22 ASP 24 23 LYS 25 24 ILE 26 25 ALA 27 26 ILE 28 27 VAL 29 28 ASN 30 29 MET 31 30 GLY 32 31 SER 33 32 LEU 34 33 PHE 35 34 GLN 36 35 GLN 37 36 VAL 38 37 ALA 39 38 GLN 40 39 LYS 41 40 THR 42 41 GLY 43 42 VAL 44 43 SER 45 44 ASN 46 45 THR 47 46 LEU 48 47 GLU 49 48 ASN 50 49 GLU 51 50 PHE 52 51 LYS 53 52 GLY 54 53 ARG 55 54 ALA 56 55 SER 57 56 GLU 58 57 LEU 59 58 GLN 60 59 ARG 61 60 MET 62 61 GLU 63 62 THR 64 63 ASP 65 64 LEU 66 65 GLN 67 66 ALA 68 67 LYS 69 68 MET 70 69 LYS 71 70 LYS 72 71 LEU 73 72 GLN 74 73 SER 75 74 MET 76 75 LYS 77 76 ALA 78 77 GLY 79 78 SER 80 79 ASP 81 80 ARG 82 81 THR 83 82 LYS 84 83 LEU 85 84 GLU 86 85 LYS 87 86 ASP 88 87 VAL 89 88 MET 90 89 ALA 91 90 GLN 92 91 ARG 93 92 GLN 94 93 THR 95 94 PHE 96 95 ALA 97 96 GLN 98 97 LYS 99 98 ALA 100 99 GLN 101 100 ALA 102 101 PHE 103 102 GLU 104 103 GLN 105 104 ASP 106 105 ARG 107 106 ALA 108 107 ARG 109 108 ARG 110 109 SER 111 110 ASN 112 111 GLU 113 112 GLU 114 113 ARG 115 114 GLY 116 115 LYS 117 116 LEU 118 117 VAL 119 118 THR 120 119 ARG 121 120 ILE 122 121 GLN 123 122 THR 124 123 ALA 125 124 VAL 126 125 LYS 127 126 SER 128 127 VAL 129 128 ALA 130 129 ASN 131 130 SER 132 131 GLN 133 132 ASP 134 133 ILE 135 134 ASP 136 135 LEU 137 136 VAL 138 137 VAL 139 138 ASP 140 139 ALA 141 140 ASN 142 141 ALA 143 142 VAL 144 143 ALA 145 144 TYR 146 145 ASN 147 146 SER 148 147 SER 149 148 ASP 150 149 VAL 151 150 LYS 152 151 ASP 153 152 ILE 154 153 THR 155 154 ALA 156 155 ASP 157 156 VAL 158 157 LEU 159 158 LYS 160 159 GLN 161 160 VAL 162 161 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 19407 Escherichia_Coli_Skp 100.00 234 100.00 100.00 2.01e-111 BMRB 19408 Escherichia_Coli_Skp 100.00 234 100.00 100.00 2.01e-111 BMRB 19730 Escherichia_Coli_Skp 100.00 162 100.00 100.00 1.33e-112 BMRB 19733 Escherichia_Coli_Skp 100.00 162 100.00 100.00 1.33e-112 PDB 1SG2 "Crystal Structure Of The Periplasmic Chaperone Skp" 87.04 153 100.00 100.00 1.33e-93 DBJ BAA77853 "periplasmic chaperone [Escherichia coli str. K12 substr. W3110]" 88.89 161 97.92 98.61 4.24e-94 DBJ BAB33603 "histone-like protein HlpA [Escherichia coli O157:H7 str. Sakai]" 88.89 161 97.92 98.61 4.24e-94 DBJ BAG75701 "conserved hypothetical protein [Escherichia coli SE11]" 88.89 161 97.92 98.61 4.24e-94 DBJ BAI23539 "periplasmic chaperone [Escherichia coli O26:H11 str. 11368]" 88.89 161 97.92 98.61 4.24e-94 DBJ BAI29054 "periplasmic chaperone [Escherichia coli O103:H2 str. 12009]" 88.89 161 97.92 98.61 4.24e-94 EMBL CAA38567 "HLPI [Escherichia coli]" 55.56 90 100.00 100.00 2.57e-54 EMBL CAP74747 "chaperone protein skp [Escherichia coli LF82]" 88.89 161 97.92 98.61 4.24e-94 EMBL CAQ30692 "periplasmic chaperone, subunit of Skp periplasmic chaperone [Escherichia coli BL21(DE3)]" 88.89 161 97.92 98.61 4.24e-94 EMBL CAQ97065 "periplasmic chaperone [Escherichia coli IAI1]" 88.89 161 97.92 98.61 4.24e-94 EMBL CAR01553 "periplasmic chaperone [Escherichia coli S88]" 88.89 161 97.92 98.61 4.24e-94 GB AAA24630 "17K protein (gtg start codon) [Escherichia coli]" 88.89 161 97.92 98.61 4.24e-94 GB AAB08607 "histone-like protein [Escherichia coli]" 88.89 161 97.92 98.61 4.24e-94 GB AAC73289 "periplasmic chaperone [Escherichia coli str. K-12 substr. MG1655]" 88.89 161 97.92 98.61 4.24e-94 GB AAG54480 "histone-like protein, located in outer membrane or nucleoid [Escherichia coli O157:H7 str. EDL933]" 88.89 161 97.92 98.61 4.24e-94 GB AAN41830 "histone-like protein [Shigella flexneri 2a str. 301]" 88.89 161 97.92 98.61 4.24e-94 REF NP_308207 "periplasmic chaperone [Escherichia coli O157:H7 str. Sakai]" 88.89 161 97.92 98.61 4.24e-94 REF NP_414720 "periplasmic chaperone [Escherichia coli str. K-12 substr. MG1655]" 88.89 161 97.92 98.61 4.24e-94 REF NP_706123 "periplasmic chaperone [Shigella flexneri 2a str. 301]" 88.89 161 97.92 98.61 4.24e-94 REF WP_000758954 "chaperone protein Skp [Escherichia coli]" 88.89 161 97.22 98.61 8.16e-94 REF WP_000758955 "chaperone protein Skp [Escherichia coli]" 88.89 161 97.22 98.61 8.16e-94 SP P0AEU7 "RecName: Full=Chaperone protein Skp; AltName: Full=DNA-binding 17 kDa protein; AltName: Full=Histone-like protein HLP-1; AltNam" 88.89 161 97.92 98.61 4.24e-94 SP P0AEU8 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 4.24e-94 SP P0AEU9 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 4.24e-94 SP P0AEV0 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 4.24e-94 SP Q325W2 "RecName: Full=Chaperone protein Skp; Flags: Precursor" 88.89 161 97.92 98.61 4.24e-94 stop_ save_ save_Escherichia_Coli_tOmpA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Escherichia_Coli_tOmpA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 177 _Mol_residue_sequence ; MAPKDNTWYTGAKLGWSQYH DTGFINNNGPTHENQLGAGA FGGYQVNPYVGFEMGYDWLG RMPYKGSVENGAYKAQGVQL TAKLGYPITDDLDIYTRLGG MVWRADTKSNVYGKNHDTGV SPVFAGGVEYAITPEIATRL EYQWTNNIGDAHTIGTRPDN GMLSLGVSYRFGQGEAA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PRO 4 LYS 5 ASP 6 ASN 7 THR 8 TRP 9 TYR 10 THR 11 GLY 12 ALA 13 LYS 14 LEU 15 GLY 16 TRP 17 SER 18 GLN 19 TYR 20 HIS 21 ASP 22 THR 23 GLY 24 PHE 25 ILE 26 ASN 27 ASN 28 ASN 29 GLY 30 PRO 31 THR 32 HIS 33 GLU 34 ASN 35 GLN 36 LEU 37 GLY 38 ALA 39 GLY 40 ALA 41 PHE 42 GLY 43 GLY 44 TYR 45 GLN 46 VAL 47 ASN 48 PRO 49 TYR 50 VAL 51 GLY 52 PHE 53 GLU 54 MET 55 GLY 56 TYR 57 ASP 58 TRP 59 LEU 60 GLY 61 ARG 62 MET 63 PRO 64 TYR 65 LYS 66 GLY 67 SER 68 VAL 69 GLU 70 ASN 71 GLY 72 ALA 73 TYR 74 LYS 75 ALA 76 GLN 77 GLY 78 VAL 79 GLN 80 LEU 81 THR 82 ALA 83 LYS 84 LEU 85 GLY 86 TYR 87 PRO 88 ILE 89 THR 90 ASP 91 ASP 92 LEU 93 ASP 94 ILE 95 TYR 96 THR 97 ARG 98 LEU 99 GLY 100 GLY 101 MET 102 VAL 103 TRP 104 ARG 105 ALA 106 ASP 107 THR 108 LYS 109 SER 110 ASN 111 VAL 112 TYR 113 GLY 114 LYS 115 ASN 116 HIS 117 ASP 118 THR 119 GLY 120 VAL 121 SER 122 PRO 123 VAL 124 PHE 125 ALA 126 GLY 127 GLY 128 VAL 129 GLU 130 TYR 131 ALA 132 ILE 133 THR 134 PRO 135 GLU 136 ILE 137 ALA 138 THR 139 ARG 140 LEU 141 GLU 142 TYR 143 GLN 144 TRP 145 THR 146 ASN 147 ASN 148 ILE 149 GLY 150 ASP 151 ALA 152 HIS 153 THR 154 ILE 155 GLY 156 THR 157 ARG 158 PRO 159 ASP 160 ASN 161 GLY 162 MET 163 LEU 164 SER 165 LEU 166 GLY 167 VAL 168 SER 169 TYR 170 ARG 171 PHE 172 GLY 173 GLN 174 GLY 175 GLU 176 ALA 177 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P0A910 . . . . . . 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 $Escherichia_Coli_Skp 'E. coli' 562 Bacteria . Escherichia coli K12 $Escherichia_Coli_tOmpA 'E. coli' 562 Bacteria . Escherichia coli K12 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 $Escherichia_Coli_Skp 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET28B-Skp $Escherichia_Coli_tOmpA 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET28B-tOmpA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Protein samples were produced as a 3:1 ratio (Skp monomer per tOmpA)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Escherichia_Coli_tOmpA . mM 0.6 1.05 '[U-100% 2H]' $Escherichia_Coli_Skp . mM 0.6 1.05 '[U-100% 15N; U-99% 2H]' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' MES 25 mM . . 'natural abundance' NaCl 150 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 'Bruker Biospin' . . Guntert . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AscendII _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 6.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 'Skp, chain 1' _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 2 GLY H H 8.28 0.02 1 2 1 2 GLY N N 110.8 0.3 1 3 3 4 SER H H 7.96 0.02 1 4 3 4 SER N N 119.1 0.3 1 5 10 11 SER H H 7.80 0.02 1 6 10 11 SER N N 113.8 0.3 1 7 12 13 GLY H H 8.19 0.02 1 8 12 13 GLY N N 114.8 0.3 1 9 13 14 LEU H H 7.95 0.02 1 10 13 14 LEU N N 122.1 0.3 1 11 14 15 VAL H H 8.00 0.02 1 12 14 15 VAL N N 122.6 0.3 1 13 16 17 ARG H H 8.38 0.02 1 14 16 17 ARG N N 122.3 0.3 1 15 17 18 GLY H H 8.48 0.02 1 16 17 18 GLY N N 110.8 0.3 1 17 18 19 SER H H 8.15 0.02 1 18 18 19 SER N N 115.8 0.3 1 19 19 20 HIS H H 8.52 0.02 1 20 19 20 HIS N N 118.2 0.3 1 21 21 22 ALA H H 8.27 0.02 1 22 21 22 ALA N N 120.9 0.3 1 23 22 23 ASP H H 8.16 0.02 1 24 22 23 ASP N N 120.9 0.3 1 25 23 24 LYS H H 8.12 0.02 1 26 23 24 LYS N N 121.1 0.3 1 27 24 25 ILE H H 7.7 0.02 1 28 24 25 ILE N N 115.6 0.3 1 29 25 26 ALA H H 8.76 0.02 1 30 25 26 ALA N N 126.2 0.3 1 31 26 27 ILE H H 8.84 0.02 1 32 26 27 ILE N N 115.0 0.3 1 33 27 28 VAL H H 8.16 0.02 1 34 27 28 VAL N N 117.8 0.3 1 35 28 29 ASN H H 8.86 0.02 1 36 28 29 ASN N N 128.6 0.3 1 37 29 30 MET H H 8.09 0.02 1 38 29 30 MET N N 124.4 0.3 1 39 30 31 GLY H H 8.99 0.02 1 40 30 31 GLY N N 108.5 0.3 1 41 31 32 SER H H 7.74 0.02 1 42 31 32 SER N N 117.1 0.3 1 43 32 33 LEU H H 8.00 0.02 1 44 32 33 LEU N N 121.0 0.3 1 45 33 34 PHE H H 8.65 0.02 1 46 33 34 PHE N N 118.8 0.3 1 47 34 35 GLN H H 7.74 0.02 1 48 34 35 GLN N N 116.7 0.3 1 49 35 36 GLN H H 8.43 0.02 1 50 35 36 GLN N N 117.9 0.3 1 51 36 37 VAL H H 8.95 0.02 1 52 36 37 VAL N N 121.0 0.3 1 53 37 38 ALA H H 8.62 0.02 1 54 37 38 ALA N N 122.2 0.3 1 55 38 39 GLN H H 7.74 0.02 1 56 38 39 GLN N N 117.7 0.3 1 57 39 40 LYS H H 8.19 0.02 1 58 39 40 LYS N N 120.9 0.3 1 59 40 41 THR H H 8.00 0.02 1 60 40 41 THR N N 107.6 0.3 1 61 41 42 GLY H H 7.62 0.02 1 62 41 42 GLY N N 110.5 0.3 1 63 42 43 VAL H H 7.46 0.02 1 64 42 43 VAL N N 120.5 0.3 1 65 43 44 SER H H 8.48 0.02 1 66 43 44 SER N N 115.4 0.3 1 67 44 45 ASN H H 7.78 0.02 1 68 44 45 ASN N N 120.6 0.3 1 69 45 46 THR H H 8.29 0.02 1 70 45 46 THR N N 118.6 0.3 1 71 46 47 LEU H H 8.11 0.02 1 72 46 47 LEU N N 122.3 0.3 1 73 47 48 GLU H H 8.12 0.02 1 74 47 48 GLU N N 119.8 0.3 1 75 48 49 ASN H H 8.19 0.02 1 76 48 49 ASN N N 117.0 0.3 1 77 49 50 GLU H H 8.51 0.02 1 78 49 50 GLU N N 122.7 0.3 1 79 50 51 PHE H H 7.67 0.02 1 80 50 51 PHE N N 120.5 0.3 1 81 51 52 LYS H H 8.21 0.02 1 82 51 52 LYS N N 120.2 0.3 1 83 52 53 GLY H H 8.16 0.02 1 84 52 53 GLY N N 106.0 0.3 1 85 53 54 ARG H H 8.19 0.02 1 86 53 54 ARG N N 123.8 0.3 1 87 54 55 ALA H H 8.81 0.02 1 88 54 55 ALA N N 123.7 0.3 1 89 55 56 SER H H 8.34 0.02 1 90 55 56 SER N N 115.2 0.3 1 91 56 57 GLU H H 7.75 0.02 1 92 56 57 GLU N N 123.2 0.3 1 93 57 58 LEU H H 7.95 0.02 1 94 57 58 LEU N N 122.3 0.3 1 95 58 59 GLN H H 8.22 0.02 1 96 58 59 GLN N N 119.9 0.3 1 97 59 60 ARG H H 7.90 0.02 1 98 59 60 ARG N N 123.6 0.3 1 99 61 62 GLU H H 8.51 0.02 1 100 61 62 GLU N N 121.6 0.3 1 101 62 63 THR H H 8.12 0.02 1 102 62 63 THR N N 116.0 0.3 1 103 63 64 ASP H H 8.03 0.02 1 104 63 64 ASP N N 124.1 0.3 1 105 64 65 LEU H H 8.53 0.02 1 106 64 65 LEU N N 122.2 0.3 1 107 65 66 GLN H H 8.54 0.02 1 108 65 66 GLN N N 121.6 0.3 1 109 66 67 ALA H H 9.07 0.02 1 110 66 67 ALA N N 125.3 0.3 1 111 67 68 LYS H H 8.50 0.02 1 112 67 68 LYS N N 125.3 0.3 1 113 68 69 MET H H 8.12 0.02 1 114 68 69 MET N N 120.8 0.3 1 115 69 70 LYS H H 8.50 0.02 1 116 69 70 LYS N N 118.6 0.3 1 117 70 71 LYS H H 7.90 0.02 1 118 70 71 LYS N N 120.3 0.3 1 119 71 72 LEU H H 8.27 0.02 1 120 71 72 LEU N N 120.5 0.3 1 121 72 73 GLN H H 7.64 0.02 1 122 72 73 GLN N N 115.5 0.3 1 123 73 74 SER H H 7.45 0.02 1 124 73 74 SER N N 111.9 0.3 1 125 74 75 MET H H 7.43 0.02 1 126 74 75 MET N N 122.9 0.3 1 127 75 76 LYS H H 8.49 0.02 1 128 75 76 LYS N N 124.8 0.3 1 129 76 77 ALA H H 8.25 0.02 1 130 76 77 ALA N N 123.4 0.3 1 131 77 78 GLY H H 8.34 0.02 1 132 77 78 GLY N N 109.7 0.3 1 133 80 81 ARG H H 7.83 0.02 1 134 80 81 ARG N N 121.3 0.3 1 135 81 82 THR H H 8.05 0.02 1 136 81 82 THR N N 116.1 0.3 1 137 82 83 LYS H H 8.36 0.02 1 138 82 83 LYS N N 121.4 0.3 1 139 83 84 LEU H H 7.80 0.02 1 140 83 84 LEU N N 120.7 0.3 1 141 84 85 GLU H H 8.02 0.02 1 142 84 85 GLU N N 120.1 0.3 1 143 85 86 LYS H H 7.66 0.02 1 144 85 86 LYS N N 121.8 0.3 1 145 86 87 ASP H H 7.94 0.02 1 146 86 87 ASP N N 122.3 0.3 1 147 87 88 VAL H H 8.86 0.02 1 148 87 88 VAL N N 120.8 0.3 1 149 88 89 MET H H 8.25 0.02 1 150 88 89 MET N N 119.4 0.3 1 151 89 90 ALA H H 7.87 0.02 1 152 89 90 ALA N N 122.7 0.3 1 153 90 91 GLN H H 7.84 0.02 1 154 90 91 GLN N N 117.6 0.3 1 155 91 92 ARG H H 8.04 0.02 1 156 91 92 ARG N N 121.0 0.3 1 157 92 93 GLN H H 7.70 0.02 1 158 92 93 GLN N N 120.1 0.3 1 159 93 94 THR H H 8.16 0.02 1 160 93 94 THR N N 118.2 0.3 1 161 94 95 PHE H H 8.73 0.02 1 162 94 95 PHE N N 123.1 0.3 1 163 95 96 ALA H H 8.21 0.02 1 164 95 96 ALA N N 120.8 0.3 1 165 96 97 GLN H H 8.60 0.02 1 166 96 97 GLN N N 120.7 0.3 1 167 97 98 LYS H H 9.08 0.02 1 168 97 98 LYS N N 121.6 0.3 1 169 98 99 ALA H H 7.81 0.02 1 170 98 99 ALA N N 122.5 0.3 1 171 99 100 GLN H H 8.03 0.02 1 172 99 100 GLN N N 120.1 0.3 1 173 100 101 ALA H H 7.84 0.02 1 174 100 101 ALA N N 122.6 0.3 1 175 101 102 PHE H H 8.00 0.02 1 176 101 102 PHE N N 119.3 0.3 1 177 102 103 GLU H H 8.17 0.02 1 178 102 103 GLU N N 120.3 0.3 1 179 103 104 GLN H H 7.80 0.02 1 180 103 104 GLN N N 119.0 0.3 1 181 104 105 ASP H H 7.70 0.02 1 182 104 105 ASP N N 121.6 0.3 1 183 105 106 ARG H H 8.97 0.02 1 184 105 106 ARG N N 120.6 0.3 1 185 106 107 ALA H H 7.82 0.02 1 186 106 107 ALA N N 121.9 0.3 1 187 108 109 ARG H H 8.63 0.02 1 188 108 109 ARG N N 119.2 0.3 1 189 109 110 SER H H 8.41 0.02 1 190 109 110 SER N N 115.3 0.3 1 191 110 111 ASN H H 8.16 0.02 1 192 110 111 ASN N N 118.8 0.3 1 193 111 112 GLU H H 8.26 0.02 1 194 111 112 GLU N N 119.4 0.3 1 195 112 113 GLU H H 8.27 0.02 1 196 112 113 GLU N N 118.4 0.3 1 197 113 114 ARG H H 7.66 0.02 1 198 113 114 ARG N N 121.4 0.3 1 199 114 115 GLY H H 8.42 0.02 1 200 114 115 GLY N N 110.4 0.3 1 201 115 116 LYS H H 7.89 0.02 1 202 115 116 LYS N N 115.6 0.3 1 203 116 117 LEU H H 8.11 0.02 1 204 116 117 LEU N N 120.6 0.3 1 205 117 118 VAL H H 8.23 0.02 1 206 117 118 VAL N N 124.8 0.3 1 207 118 119 THR H H 8.33 0.02 1 208 118 119 THR N N 116.9 0.3 1 209 119 120 ARG H H 7.81 0.02 1 210 119 120 ARG N N 121.2 0.3 1 211 120 121 ILE H H 8.37 0.02 1 212 120 121 ILE N N 121.1 0.3 1 213 121 122 GLN H H 9.04 0.02 1 214 121 122 GLN N N 120.6 0.3 1 215 122 123 THR H H 8.26 0.02 1 216 122 123 THR N N 116.6 0.3 1 217 123 124 ALA H H 7.38 0.02 1 218 123 124 ALA N N 126.2 0.3 1 219 124 125 VAL H H 8.61 0.02 1 220 124 125 VAL N N 119.2 0.3 1 221 125 126 LYS H H 7.71 0.02 1 222 125 126 LYS N N 119.0 0.3 1 223 126 127 SER H H 7.68 0.02 1 224 126 127 SER N N 119.3 0.3 1 225 127 128 VAL H H 7.94 0.02 1 226 127 128 VAL N N 122.3 0.3 1 227 128 129 ALA H H 8.61 0.02 1 228 128 129 ALA N N 122.2 0.3 1 229 129 130 ASN H H 8.49 0.02 1 230 129 130 ASN N N 115.0 0.3 1 231 130 131 SER H H 7.85 0.02 1 232 130 131 SER N N 115.6 0.3 1 233 131 132 GLN H H 7.55 0.02 1 234 131 132 GLN N N 118.4 0.3 1 235 132 133 ASP H H 7.71 0.02 1 236 132 133 ASP N N 119.7 0.3 1 237 133 134 ILE H H 8.15 0.02 1 238 133 134 ILE N N 118.7 0.3 1 239 134 135 ASP H H 8.42 0.02 1 240 134 135 ASP N N 125.2 0.3 1 241 135 136 LEU H H 7.62 0.02 1 242 135 136 LEU N N 120.3 0.3 1 243 136 137 VAL H H 9.01 0.02 1 244 136 137 VAL N N 125.4 0.3 1 245 137 138 VAL H H 9.10 0.02 1 246 137 138 VAL N N 127.6 0.3 1 247 138 139 ASP H H 8.60 0.02 1 248 138 139 ASP N N 125.2 0.3 1 249 139 140 ALA H H 8.86 0.02 1 250 139 140 ALA N N 129.5 0.3 1 251 140 141 ASN H H 8.93 0.02 1 252 140 141 ASN N N 116.1 0.3 1 253 141 142 ALA H H 8.19 0.02 1 254 141 142 ALA N N 120.4 0.3 1 255 142 143 VAL H H 7.53 0.02 1 256 142 143 VAL N N 119.7 0.3 1 257 143 144 ALA H H 8.68 0.02 1 258 143 144 ALA N N 129.3 0.3 1 259 144 145 TYR H H 7.63 0.02 1 260 144 145 TYR N N 116.8 0.3 1 261 145 146 ASN H H 6.90 0.02 1 262 145 146 ASN N N 123.7 0.3 1 263 146 147 SER H H 8.87 0.02 1 264 146 147 SER N N 119.3 0.3 1 265 147 148 SER H H 8.65 0.02 1 266 147 148 SER N N 114.2 0.3 1 267 148 149 ASP H H 7.80 0.02 1 268 148 149 ASP N N 119.7 0.3 1 269 149 150 VAL H H 7.41 0.02 1 270 149 150 VAL N N 122.6 0.3 1 271 150 151 LYS H H 8.99 0.02 1 272 150 151 LYS N N 127.9 0.3 1 273 151 152 ASP H H 8.23 0.02 1 274 151 152 ASP N N 121.6 0.3 1 275 152 153 ILE H H 8.66 0.02 1 276 152 153 ILE N N 118.4 0.3 1 277 153 154 THR H H 8.86 0.02 1 278 153 154 THR N N 121.6 0.3 1 279 154 155 ALA H H 8.72 0.02 1 280 154 155 ALA N N 121.9 0.3 1 281 155 156 ASP H H 7.70 0.02 1 282 155 156 ASP N N 118.9 0.3 1 283 156 157 VAL H H 8.39 0.02 1 284 156 157 VAL N N 120.6 0.3 1 285 157 158 LEU H H 8.08 0.02 1 286 157 158 LEU N N 120.3 0.3 1 287 158 159 LYS H H 7.21 0.02 1 288 158 159 LYS N N 115.5 0.3 1 289 159 160 GLN H H 7.49 0.02 1 290 159 160 GLN N N 115.8 0.3 1 291 160 161 VAL H H 7.33 0.02 1 292 160 161 VAL N N 121.3 0.3 1 293 161 162 LYS H H 7.89 0.02 1 294 161 162 LYS N N 132.9 0.3 1 stop_ save_