data_15878 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Yersinia pseudotuberculosis type III secretion effector YopE. ; _BMRB_accession_number 15878 _BMRB_flat_file_name bmr15878.str _Entry_type original _Submission_date 2008-07-17 _Accession_date 2008-07-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shifts for the Yersinia pseudotuberculosis type III secretion effector YopE. Data are provided for the intact effector in the free state and associated with the chaperone SycE. Data are also provided for a truncated construct consisting of the n-terminal YopE effector domain.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rodgers Loren E. . 2 Gamez Alicia . . 3 Riek Roland . . 4 Ghosh Partho . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 194 "13C chemical shifts" 216 "15N chemical shifts" 194 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 7426 'YopE free state' 7427 'n-terminal YopE effector domain' stop_ _Original_release_date 2008-08-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The type III secretion chaperone SycE promotes a localized disorder-to-order transition in the natively unfolded effector YopE.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18502763 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rodgers Loren E. . 2 Gamez Alicia . . 3 Riek Roland . . 4 Ghosh Partho . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20857 _Page_last 20863 _Year 2008 _Details . loop_ _Keyword effector plague SycE 'type III secretion' yersinia YopE stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SycE-YopE complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YopE $YopE 'SycE 1' $SycE 'SycE 2' $SycE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Heterotrimeric complex consisting of two SycE molecules and one YopE. In this study data are presented for YopE in the free and chaperone-associated states.' save_ ######################## # Monomeric polymers # ######################## save_YopE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YopE _Molecular_mass 24052.1 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 227 _Mol_residue_sequence ; MKISSFISTSLPLPTSVSGS SSVGEMSGRSVSQQTSDQYA NNLAGRTESPQGSSLASRII ERLSSVAHSVIGFIQRMFSE GSHKPVVTPAPTPAQMPSPT SFSDSIKQLAAETLPKYMQQ LNSLDAEMLQKNHAQFATGS GPLRGSITQCQGLMQFCGGE LQAEASAILNTPVCGIPFSQ WGTIGGVASAYVASGVDLTQ AANEIKGLAQQMQKLLSLML EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ILE 4 SER 5 SER 6 PHE 7 ILE 8 SER 9 THR 10 SER 11 LEU 12 PRO 13 LEU 14 PRO 15 THR 16 SER 17 VAL 18 SER 19 GLY 20 SER 21 SER 22 SER 23 VAL 24 GLY 25 GLU 26 MET 27 SER 28 GLY 29 ARG 30 SER 31 VAL 32 SER 33 GLN 34 GLN 35 THR 36 SER 37 ASP 38 GLN 39 TYR 40 ALA 41 ASN 42 ASN 43 LEU 44 ALA 45 GLY 46 ARG 47 THR 48 GLU 49 SER 50 PRO 51 GLN 52 GLY 53 SER 54 SER 55 LEU 56 ALA 57 SER 58 ARG 59 ILE 60 ILE 61 GLU 62 ARG 63 LEU 64 SER 65 SER 66 VAL 67 ALA 68 HIS 69 SER 70 VAL 71 ILE 72 GLY 73 PHE 74 ILE 75 GLN 76 ARG 77 MET 78 PHE 79 SER 80 GLU 81 GLY 82 SER 83 HIS 84 LYS 85 PRO 86 VAL 87 VAL 88 THR 89 PRO 90 ALA 91 PRO 92 THR 93 PRO 94 ALA 95 GLN 96 MET 97 PRO 98 SER 99 PRO 100 THR 101 SER 102 PHE 103 SER 104 ASP 105 SER 106 ILE 107 LYS 108 GLN 109 LEU 110 ALA 111 ALA 112 GLU 113 THR 114 LEU 115 PRO 116 LYS 117 TYR 118 MET 119 GLN 120 GLN 121 LEU 122 ASN 123 SER 124 LEU 125 ASP 126 ALA 127 GLU 128 MET 129 LEU 130 GLN 131 LYS 132 ASN 133 HIS 134 ALA 135 GLN 136 PHE 137 ALA 138 THR 139 GLY 140 SER 141 GLY 142 PRO 143 LEU 144 ARG 145 GLY 146 SER 147 ILE 148 THR 149 GLN 150 CYS 151 GLN 152 GLY 153 LEU 154 MET 155 GLN 156 PHE 157 CYS 158 GLY 159 GLY 160 GLU 161 LEU 162 GLN 163 ALA 164 GLU 165 ALA 166 SER 167 ALA 168 ILE 169 LEU 170 ASN 171 THR 172 PRO 173 VAL 174 CYS 175 GLY 176 ILE 177 PRO 178 PHE 179 SER 180 GLN 181 TRP 182 GLY 183 THR 184 ILE 185 GLY 186 GLY 187 VAL 188 ALA 189 SER 190 ALA 191 TYR 192 VAL 193 ALA 194 SER 195 GLY 196 VAL 197 ASP 198 LEU 199 THR 200 GLN 201 ALA 202 ALA 203 ASN 204 GLU 205 ILE 206 LYS 207 GLY 208 LEU 209 ALA 210 GLN 211 GLN 212 MET 213 GLN 214 LYS 215 LEU 216 LEU 217 SER 218 LEU 219 MET 220 LEU 221 GLU 222 HIS 223 HIS 224 HIS 225 HIS 226 HIS 227 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 EMBL CAA68609 "unnamed protein product [Yersinia pseudotuberculosis]" 96.48 219 100.00 100.00 4.14e-155 EMBL CAB54883 "putative outer membrane virulence protein [Yersinia pestis CO92]" 96.48 219 99.09 99.09 2.37e-153 EMBL CAF25368 "putative outer membrane virulence protein [Yersinia pseudotuberculosis IP 32953]" 96.48 219 99.09 99.09 2.37e-153 EMBL CFU99608 "putative outer membrane virulence protein [Yersinia pseudotuberculosis]" 96.48 219 98.63 99.09 1.00e-152 EMBL CFV36742 "putative outer membrane virulence protein [Yersinia pseudotuberculosis]" 96.48 219 98.63 98.63 2.25e-152 GB AAA27672 "virulence determinant (yopE) [Yersinia pestis]" 96.48 219 99.09 99.09 2.37e-153 GB AAC62587 "YopE [Yersinia pestis]" 96.48 219 99.09 99.09 2.37e-153 GB AAC69818 "targeted effector [Yersinia pestis]" 96.48 219 99.09 99.09 2.37e-153 GB AAS58592 "putative outer membrane virulence protein YopE [Yersinia pestis biovar Microtus str. 91001]" 96.48 219 99.09 99.09 2.37e-153 GB ABG16295 "outer membrane virulence protein [Yersinia pestis Antiqua]" 96.48 219 99.09 99.09 2.37e-153 REF NP_395143 "putative outer membrane virulence protein [Yersinia pestis CO92]" 96.48 219 99.09 99.09 2.37e-153 REF NP_857762 "YopE [Yersinia pestis]" 96.48 219 99.09 99.09 2.37e-153 REF NP_857967 "targeted effector [Yersinia pestis]" 96.48 219 99.09 99.09 2.37e-153 REF WP_002229754 "outer membrane virulence protein YopE [Yersinia pestis]" 96.48 219 99.09 99.09 2.37e-153 REF WP_002353311 "MULTISPECIES: virulence protein YopE [Yersinia]" 85.46 194 98.97 98.97 8.41e-136 SP P08008 "RecName: Full=Outer membrane virulence protein YopE" 96.48 219 99.09 99.09 2.37e-153 SP P31493 "RecName: Full=Outer membrane virulence protein YopE" 96.48 219 99.09 99.09 2.37e-153 stop_ save_ save_SycE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SycE _Molecular_mass 14649.6 _Mol_thiol_state unknown _Details . _Residue_count 130 _Mol_residue_sequence ; MYSFEQAITQLFQQLSLSIP DTIEPVIGVKVGEFACHITE HPVGQILMFTLPSLDNNDEK ETLLSHNIFSQDILKPILSW DEVGGHPVLWNRQPLNSLDN NSLYTQLEMLVQGAERLQTS SLISPPRSFS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 SER 4 PHE 5 GLU 6 GLN 7 ALA 8 ILE 9 THR 10 GLN 11 LEU 12 PHE 13 GLN 14 GLN 15 LEU 16 SER 17 LEU 18 SER 19 ILE 20 PRO 21 ASP 22 THR 23 ILE 24 GLU 25 PRO 26 VAL 27 ILE 28 GLY 29 VAL 30 LYS 31 VAL 32 GLY 33 GLU 34 PHE 35 ALA 36 CYS 37 HIS 38 ILE 39 THR 40 GLU 41 HIS 42 PRO 43 VAL 44 GLY 45 GLN 46 ILE 47 LEU 48 MET 49 PHE 50 THR 51 LEU 52 PRO 53 SER 54 LEU 55 ASP 56 ASN 57 ASN 58 ASP 59 GLU 60 LYS 61 GLU 62 THR 63 LEU 64 LEU 65 SER 66 HIS 67 ASN 68 ILE 69 PHE 70 SER 71 GLN 72 ASP 73 ILE 74 LEU 75 LYS 76 PRO 77 ILE 78 LEU 79 SER 80 TRP 81 ASP 82 GLU 83 VAL 84 GLY 85 GLY 86 HIS 87 PRO 88 VAL 89 LEU 90 TRP 91 ASN 92 ARG 93 GLN 94 PRO 95 LEU 96 ASN 97 SER 98 LEU 99 ASP 100 ASN 101 ASN 102 SER 103 LEU 104 TYR 105 THR 106 GLN 107 LEU 108 GLU 109 MET 110 LEU 111 VAL 112 GLN 113 GLY 114 ALA 115 GLU 116 ARG 117 LEU 118 GLN 119 THR 120 SER 121 SER 122 LEU 123 ILE 124 SER 125 PRO 126 PRO 127 ARG 128 SER 129 PHE 130 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 1JYA "Crystal Structure Of Syce" 99.23 130 98.45 98.45 2.20e-85 PDB 1K6Z "Crystal Structure Of The Yersinia Secretion Chaperone Syce" 99.23 141 98.45 98.45 2.29e-85 PDB 1L2W "Crystal Structure Of The Yersinia Virulence Effector Yope Chaperone-Binding Domain In Complex With Its Secretion Chaperone, Syc" 93.08 123 100.00 100.00 2.36e-81 PDB 1N5B "Crystal Structure Of The Yersinia Enterocolitica Molecular Chaperone Syce" 100.00 132 98.46 100.00 5.48e-87 EMBL CAB54882 "putative yopE chaperone [Yersinia pestis CO92]" 100.00 130 100.00 100.00 2.52e-88 EMBL CAF25367 "sycE, yerA; putative yopE chaperone [Yersinia pseudotuberculosis IP 32953]" 100.00 130 100.00 100.00 2.52e-88 EMBL CAL10074 "putative YopE chaperone [Yersinia enterocolitica subsp. enterocolitica 8081]" 100.00 130 98.46 100.00 4.31e-87 EMBL CBW54722 "SycE, specific chaperone for YopE [Yersinia enterocolitica (type O:8)]" 100.00 130 98.46 100.00 4.31e-87 EMBL CBY78145 "type III secretion chaperone protein for YopE (SycE) [Yersinia enterocolitica subsp. palearctica Y11]" 100.00 130 99.23 100.00 9.66e-88 GB AAA27671 "yopE regulator (yerA) [Yersinia pestis]" 100.00 130 100.00 100.00 2.52e-88 GB AAA27673 "yopE regulator (yerA) [Yersinia enterocolitica]" 100.00 130 98.46 100.00 4.31e-87 GB AAC62588 "YopE chaperone SycE [Yersinia pestis]" 100.00 130 100.00 100.00 2.52e-88 GB AAC69819 "YopE chaperone [Yersinia pestis]" 100.00 130 100.00 100.00 2.52e-88 GB AAD16849 "YopE chaperone SycE [Yersinia enterocolitica W22703]" 100.00 130 99.23 100.00 9.66e-88 REF NP_052426 "YopE chaperone SycE [Yersinia enterocolitica W22703]" 100.00 130 99.23 100.00 9.66e-88 REF NP_395142 "secretion chaperone [Yersinia pestis CO92]" 100.00 130 100.00 100.00 2.52e-88 REF NP_783701 "SycE [Yersinia enterocolitica]" 100.00 130 98.46 100.00 4.31e-87 REF NP_857763 "YopE chaperone SycE [Yersinia pestis]" 100.00 130 100.00 100.00 2.52e-88 REF NP_857968 "YopE chaperone [Yersinia pestis]" 100.00 130 100.00 100.00 2.52e-88 SP P31490 "RecName: Full=YopE regulator [Yersinia enterocolitica subsp. enterocolitica 8081]" 100.00 130 98.46 100.00 4.31e-87 SP P31491 "RecName: Full=YopE regulator [Yersinia pestis]" 100.00 130 100.00 100.00 2.52e-88 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 $YopE 'Yersinia pseudotuberculosis' 633 Bacteria . Yersinia pseudotuberculosis 126 $SycE 'Yersinia pseudotuberculosis' 633 Bacteria . Yersinia pseudotuberculosis 126 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 $YopE 'recombinant technology' . Escherichia coli K12 BL21 pET28b $SycE 'recombinant technology' . Escherichia coli K12 BL21 pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SycE-YopE _Saveframe_category sample _Sample_type solution _Details 'Contains refolded SycE-YopE complexes. Concentrations given refer to monomers of each subunit. Complex exists as a heterotrimer_one YopE and two SycE).' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $YopE . mM 0.25 1.0 '[U-95% 13C; U-95% 15N; 90% 2H]' $SycE . mM 0.5 2.0 'natural abundance' D2O 5 % . . '[U-99.9% 2H]' H2O 95 % . . 'natural abundance' 'sodium phosphate pH6.1' 45 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'A cryoprobe was used.' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SycE-YopE save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $SycE-YopE save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SycE-YopE save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SycE-YopE save_ ####################### # Sample conditions # ####################### save_all_samples _Saveframe_category sample_conditions _Details 'All samples were analyzed in the following conditions.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . 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 H 1 protons ppm 4.7 internal direct . . . 1.0 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_SycE-YopE-complex_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $SycE-YopE stop_ _Sample_conditions_label $all_samples _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YopE _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 2 2 LYS CA C 55.763 . . 2 3 3 ILE H H 8.243 . . 3 3 3 ILE CA C 60.67 . . 4 3 3 ILE N N 124.379 . . 5 4 4 SER H H 8.306 . . 6 4 4 SER CA C 57.847 . . 7 4 4 SER N N 120.931 . . 8 5 5 SER H H 8.201 . . 9 5 5 SER CA C 57.807 . . 10 5 5 SER N N 118.287 . . 11 6 6 PHE H H 8.012 . . 12 6 6 PHE CA C 57.406 . . 13 6 6 PHE N N 122.375 . . 14 7 7 ILE H H 7.817 . . 15 7 7 ILE CA C 60.481 . . 16 7 7 ILE N N 123.456 . . 17 8 8 SER H H 8.187 . . 18 8 8 SER CA C 57.86 . . 19 8 8 SER N N 120.359 . . 20 9 9 THR H H 8.019 . . 21 9 9 THR CA C 61.424 . . 22 9 9 THR N N 116.335 . . 23 10 10 SER H H 8.089 . . 24 10 10 SER CA C 57.865 . . 25 10 10 SER N N 118.23 . . 26 11 11 LEU H H 8.012 . . 27 11 11 LEU CA C 52.513 . . 28 11 11 LEU N N 125.699 . . 29 12 12 PRO CA C 62.438 . . 30 13 13 LEU H H 8.124 . . 31 13 13 LEU CA C 52.478 . . 32 13 13 LEU N N 124.032 . . 33 14 14 PRO CA C 62.828 . . 34 15 15 THR H H 7.991 . . 35 15 15 THR CA C 61.573 . . 36 15 15 THR N N 114.149 . . 37 16 16 SER H H 8.232 . . 38 16 16 SER CA C 58.244 . . 39 16 16 SER N N 118.232 . . 40 17 17 VAL H H 8.02 . . 41 17 17 VAL CA C 62.027 . . 42 17 17 VAL N N 121.907 . . 43 18 18 SER H H 8.215 . . 44 18 18 SER CA C 58.139 . . 45 18 18 SER N N 119.551 . . 46 19 19 GLY H H 8.25 . . 47 19 19 GLY CA C 44.551 . . 48 19 19 GLY N N 111.681 . . 49 20 20 SER H H 8.055 . . 50 20 20 SER CA C 57.895 . . 51 20 20 SER N N 116.046 . . 52 21 21 SER H H 8.075 . . 53 21 21 SER CA C 57.86 . . 54 21 21 SER N N 116.619 . . 55 22 22 SER H H 8.014 . . 56 22 22 SER CA C 57.93 . . 57 22 22 SER N N 118.985 . . 58 23 23 VAL H H 7.956 . . 59 23 23 VAL CA C 61.389 . . 60 23 23 VAL N N 122.311 . . 61 24 24 GLY H H 8.578 . . 62 24 24 GLY CA C 43.812 . . 63 24 24 GLY N N 114.092 . . 64 25 25 GLU H H 8.159 . . 65 25 25 GLU CA C 55.274 . . 66 25 25 GLU N N 120.93 . . 67 26 26 MET H H 8.529 . . 68 26 26 MET CA C 54.89 . . 69 26 26 MET N N 123.114 . . 70 27 27 SER H H 9.109 . . 71 27 27 SER CA C 58.035 . . 72 27 27 SER N N 124.262 . . 73 28 28 GLY H H 8.563 . . 74 28 28 GLY CA C 44.266 . . 75 28 28 GLY N N 107.027 . . 76 29 29 ARG H H 7.509 . . 77 29 29 ARG CA C 53.806 . . 78 29 29 ARG N N 120.123 . . 79 30 30 SER H H 8.599 . . 80 30 30 SER CA C 58.524 . . 81 30 30 SER N N 118.574 . . 82 31 31 VAL H H 7.454 . . 83 31 31 VAL CA C 59.502 . . 84 31 31 VAL N N 122.885 . . 85 32 32 SER H H 8.36 . . 86 32 32 SER CA C 56.567 . . 87 32 32 SER N N 118.298 . . 88 33 33 GLN CA C 53.352 . . 89 34 34 GLN H H 7.364 . . 90 34 34 GLN CA C 53.572 . . 91 34 34 GLN N N 121.678 . . 92 35 35 THR H H 8.417 . . 93 35 35 THR CA C 62.931 . . 94 35 35 THR N N 119.957 . . 95 36 36 SER CA C 57.615 . . 96 37 37 ASP H H 7.999 . . 97 37 37 ASP CA C 52.081 . . 98 37 37 ASP N N 124.547 . . 99 38 38 GLN H H 8.832 . . 100 38 38 GLN CA C 58.866 . . 101 38 38 GLN N N 120.125 . . 102 39 39 TYR H H 7.964 . . 103 39 39 TYR CA C 60.376 . . 104 39 39 TYR N N 120.701 . . 105 41 41 ASN CA C 55.159 . . 106 42 42 ASN H H 7.866 . . 107 42 42 ASN CA C 55.204 . . 108 42 42 ASN N N 118.688 . . 109 43 43 LEU CA C 57.005 . . 110 44 44 ALA H H 8.145 . . 111 44 44 ALA CA C 53.317 . . 112 44 44 ALA N N 121.851 . . 113 45 45 GLY H H 6.352 . . 114 45 45 GLY CA C 42.56 . . 115 45 45 GLY N N 99.44 . . 116 46 46 ARG H H 7.084 . . 117 46 46 ARG CA C 57.807 . . 118 46 46 ARG N N 121.219 . . 119 47 47 THR H H 8.073 . . 120 47 47 THR CA C 61.382 . . 121 47 47 THR N N 116.795 . . 122 48 48 GLU H H 8.962 . . 123 48 48 GLU CA C 54.202 . . 124 48 48 GLU N N 120.3 . . 125 49 49 SER H H 8.706 . . 126 49 49 SER CA C 56.113 . . 127 49 49 SER N N 121.449 . . 128 50 50 PRO CA C 62.962 . . 129 51 51 GLN H H 8.236 . . 130 51 51 GLN CA C 55.379 . . 131 51 51 GLN N N 121.791 . . 132 52 52 GLY H H 8.207 . . 133 52 52 GLY CA C 43.358 . . 134 52 52 GLY N N 109.15 . . 135 53 53 SER H H 8.613 . . 136 53 53 SER CA C 58.07 . . 137 53 53 SER N N 116.506 . . 138 54 54 SER H H 8.879 . . 139 54 54 SER CA C 57.72 . . 140 54 54 SER N N 121.215 . . 141 55 55 LEU H H 9.84 . . 142 55 55 LEU CA C 57.734 . . 143 55 55 LEU N N 127.947 . . 144 56 56 ALA H H 7.629 . . 145 56 56 ALA CA C 53.212 . . 146 56 56 ALA N N 116.618 . . 147 57 57 SER H H 7.477 . . 148 57 57 SER CA C 58.513 . . 149 57 57 SER N N 112.079 . . 150 58 58 ARG H H 7.34 . . 151 58 58 ARG CA C 53.993 . . 152 58 58 ARG N N 122.078 . . 153 59 59 ILE H H 8.144 . . 154 59 59 ILE CA C 60.851 . . 155 59 59 ILE N N 121.864 . . 156 60 60 ILE H H 8.413 . . 157 60 60 ILE CA C 59.537 . . 158 60 60 ILE N N 130.985 . . 159 61 61 GLU H H 8.786 . . 160 61 61 GLU CA C 53.562 . . 161 61 61 GLU N N 124.901 . . 162 62 62 ARG H H 8.662 . . 163 62 62 ARG CA C 56.148 . . 164 62 62 ARG N N 121.907 . . 165 63 63 LEU H H 7.601 . . 166 63 63 LEU CA C 54.05 . . 167 63 63 LEU N N 125.642 . . 168 64 64 SER CA C 58.121 . . 169 65 65 SER H H 8.201 . . 170 65 65 SER CA C 58.121 . . 171 65 65 SER N N 118.287 . . 172 66 66 VAL H H 7.984 . . 173 66 66 VAL CA C 62.027 . . 174 66 66 VAL N N 121.847 . . 175 67 67 ALA H H 8.403 . . 176 67 67 ALA CA C 53.023 . . 177 67 67 ALA N N 123.287 . . 178 69 69 SER CA C 60.095 . . 179 70 70 VAL H H 7.042 . . 180 70 70 VAL CA C 64.849 . . 181 70 70 VAL N N 123.806 . . 182 71 71 ILE H H 8.183 . . 183 71 71 ILE N N 118.401 . . 184 72 72 GLY H H 7.561 . . 185 72 72 GLY CA C 45.583 . . 186 72 72 GLY N N 110.235 . . 187 73 73 PHE H H 7.37 . . 188 73 73 PHE CA C 61.11 . . 189 73 73 PHE N N 122.886 . . 190 74 74 ILE H H 8.256 . . 191 74 74 ILE CA C 60.435 . . 192 74 74 ILE N N 129.096 . . 193 75 75 GLN H H 8.282 . . 194 75 75 GLN CA C 57.825 . . 195 75 75 GLN N N 120.812 . . 196 76 76 ARG CA C 59.337 . . 197 77 77 MET H H 8.145 . . 198 77 77 MET CA C 57.371 . . 199 77 77 MET N N 122.655 . . 200 78 78 PHE H H 7.971 . . 201 78 78 PHE CA C 60.376 . . 202 78 78 PHE N N 124.317 . . 203 79 79 SER H H 7.475 . . 204 79 79 SER CA C 58.908 . . 205 79 79 SER N N 115.409 . . 206 80 80 GLU H H 8.235 . . 207 80 80 GLU CA C 56.707 . . 208 80 80 GLU N N 122.826 . . 209 81 81 GLY H H 8.187 . . 210 81 81 GLY CA C 44.616 . . 211 81 81 GLY N N 109.729 . . 212 82 82 SER H H 7.95 . . 213 82 82 SER CA C 58.174 . . 214 82 82 SER N N 115.702 . . 215 83 83 HIS CA C 55.414 . . 216 84 84 LYS CA C 56.672 . . 217 85 85 PRO CA C 62.647 . . 218 86 86 VAL H H 8.145 . . 219 86 86 VAL CA C 61.948 . . 220 86 86 VAL N N 121.851 . . 221 87 87 VAL H H 8.096 . . 222 87 87 VAL CA C 61.564 . . 223 87 87 VAL N N 125.356 . . 224 88 88 THR H H 8.193 . . 225 88 88 THR CA C 59.432 . . 226 88 88 THR N N 122.886 . . 227 89 89 PRO CA C 62.415 . . 228 90 90 ALA H H 8.375 . . 229 90 90 ALA CA C 49.997 . . 230 90 90 ALA N N 125.7 . . 231 91 91 PRO CA C 62.473 . . 232 92 92 THR H H 8.117 . . 233 92 92 THR CA C 59.957 . . 234 92 92 THR N N 117.497 . . 235 93 93 PRO CA C 63.066 . . 236 94 94 ALA H H 8.152 . . 237 94 94 ALA CA C 52.024 . . 238 94 94 ALA N N 124.202 . . 239 95 95 GLN H H 8.089 . . 240 95 95 GLN CA C 55.029 . . 241 95 95 GLN N N 119.552 . . 242 96 96 MET H H 8.215 . . 243 96 96 MET CA C 52.688 . . 244 96 96 MET N N 123.689 . . 245 97 97 PRO CA C 62.671 . . 246 98 98 SER H H 8.32 . . 247 98 98 SER CA C 55.938 . . 248 98 98 SER N N 118.116 . . 249 99 99 PRO CA C 63.486 . . 250 100 100 THR H H 8.054 . . 251 100 100 THR CA C 62.123 . . 252 100 100 THR N N 114.15 . . 253 101 101 SER H H 8.27 . . 254 101 101 SER CA C 58.664 . . 255 101 101 SER N N 119.207 . . 256 102 102 PHE H H 8.509 . . 257 102 102 PHE CA C 60.621 . . 258 102 102 PHE N N 124.611 . . 259 103 103 SER H H 8.32 . . 260 103 103 SER CA C 61.25 . . 261 103 103 SER N N 114.787 . . 262 104 104 ASP H H 7.95 . . 263 104 104 ASP CA C 57.266 . . 264 104 104 ASP N N 121.276 . . 265 105 105 SER H H 7.768 . . 266 105 105 SER CA C 58.279 . . 267 105 105 SER N N 117.876 . . 268 106 106 ILE H H 7.468 . . 269 106 106 ILE CA C 61.599 . . 270 106 106 ILE N N 124.55 . . 271 107 107 LYS H H 7.82 . . 272 107 107 LYS CA C 59.957 . . 273 107 107 LYS N N 120.873 . . 274 108 108 GLN H H 7.88 . . 275 108 108 GLN CA C 58.594 . . 276 108 108 GLN N N 119.088 . . 277 109 109 LEU H H 7.628 . . 278 109 109 LEU CA C 57.126 . . 279 109 109 LEU N N 120.124 . . 280 110 110 ALA H H 8.099 . . 281 110 110 ALA CA C 54.855 . . 282 110 110 ALA N N 124.635 . . 283 111 111 ALA H H 8.271 . . 284 111 111 ALA CA C 54.4 . . 285 111 111 ALA N N 120.297 . . 286 112 112 GLU H H 7.349 . . 287 112 112 GLU CA C 57.301 . . 288 112 112 GLU N N 113.863 . . 289 113 113 THR H H 7.726 . . 290 113 113 THR CA C 63.451 . . 291 113 113 THR N N 110.529 . . 292 114 114 LEU H H 8.592 . . 293 114 114 LEU CA C 59.467 . . 294 114 114 LEU N N 122.422 . . 295 115 115 PRO CA C 66.526 . . 296 116 116 LYS H H 6.931 . . 297 116 116 LYS CA C 58.314 . . 298 116 116 LYS N N 116.736 . . 299 117 117 TYR H H 7.091 . . 300 117 117 TYR CA C 57.65 . . 301 117 117 TYR N N 119.43 . . 302 118 118 MET H H 8.92 . . 303 118 118 MET CA C 59.817 . . 304 118 118 MET N N 118.576 . . 305 119 119 GLN H H 7.503 . . 306 119 119 GLN CA C 58.419 . . 307 119 119 GLN N N 117.828 . . 308 120 120 GLN H H 7.328 . . 309 120 120 GLN CA C 58.279 . . 310 120 120 GLN N N 117.424 . . 311 121 121 LEU H H 8.083 . . 312 121 121 LEU CA C 56.392 . . 313 121 121 LEU N N 118.649 . . 314 122 122 ASN H H 7.789 . . 315 122 122 ASN CA C 54.89 . . 316 122 122 ASN N N 114.9 . . 317 123 123 SER H H 7.203 . . 318 123 123 SER CA C 57.51 . . 319 123 123 SER N N 112.141 . . 320 124 124 LEU H H 7.014 . . 321 124 124 LEU CA C 56.082 . . 322 124 124 LEU N N 121.85 . . 323 125 125 ASP H H 6.875 . . 324 125 125 ASP CA C 51.465 . . 325 125 125 ASP N N 119.034 . . 326 126 126 ALA H H 8.64 . . 327 126 126 ALA CA C 55.903 . . 328 126 126 ALA N N 121.39 . . 329 127 127 GLU H H 7.922 . . 330 127 127 GLU CA C 58.943 . . 331 127 127 GLU N N 118.399 . . 332 128 128 MET H H 8.641 . . 333 128 128 MET CA C 58.104 . . 334 128 128 MET N N 119.382 . . 335 129 129 LEU H H 8.18 . . 336 129 129 LEU CA C 57.336 . . 337 129 129 LEU N N 119.666 . . 338 130 130 GLN H H 8.09 . . 339 130 130 GLN CA C 58.978 . . 340 130 130 GLN N N 117.656 . . 341 131 131 LYS H H 7.879 . . 342 131 131 LYS CA C 61.564 . . 343 131 131 LYS N N 114.665 . . 344 132 132 ASN H H 7.762 . . 345 132 132 ASN CA C 52.583 . . 346 132 132 ASN N N 112.828 . . 347 133 133 HIS H H 7.747 . . 348 133 133 HIS CA C 64.045 . . 349 133 133 HIS N N 122.306 . . 350 134 134 ALA H H 8.229 . . 351 134 134 ALA CA C 51.36 . . 352 134 134 ALA N N 116.737 . . 353 135 135 GLN H H 7.51 . . 354 135 135 GLN CA C 58.419 . . 355 135 135 GLN N N 117.655 . . 356 136 136 PHE H H 8.557 . . 357 136 136 PHE CA C 57.231 . . 358 136 136 PHE N N 117.831 . . 359 137 137 ALA H H 8.054 . . 360 137 137 ALA CA C 51.64 . . 361 137 137 ALA N N 124.148 . . 362 138 138 THR H H 7.021 . . 363 138 138 THR CA C 60.516 . . 364 138 138 THR N N 111.219 . . 365 139 139 GLY H H 8.731 . . 366 139 139 GLY CA C 46.992 . . 367 139 139 GLY N N 111.105 . . 368 140 140 SER H H 8.704 . . 369 140 140 SER CA C 56.777 . . 370 140 140 SER N N 122.481 . . 371 141 141 GLY H H 8.529 . . 372 141 141 GLY CA C 44.126 . . 373 141 141 GLY N N 109.384 . . 374 142 142 PRO CA C 64.639 . . 375 143 143 LEU H H 7.503 . . 376 143 143 LEU CA C 56.951 . . 377 143 143 LEU N N 118.459 . . 378 144 144 ARG H H 7.587 . . 379 144 144 ARG CA C 58.943 . . 380 144 144 ARG N N 119.091 . . 381 145 145 GLY H H 8.809 . . 382 145 145 GLY CA C 46.223 . . 383 145 145 GLY N N 107.429 . . 384 146 146 SER H H 6.742 . . 385 146 146 SER CA C 62.682 . . 386 146 146 SER N N 117.138 . . 387 147 147 ILE H H 7.614 . . 388 147 147 ILE CA C 66.212 . . 389 147 147 ILE N N 126.449 . . 390 148 148 THR H H 8.306 . . 391 148 148 THR CA C 66.408 . . 392 148 148 THR N N 115.931 . . 393 150 150 CYS H H 8.731 . . 394 150 150 CYS CA C 60.965 . . 395 150 150 CYS N N 127.462 . . 396 151 151 GLN H H 9.735 . . 397 151 151 GLN CA C 60.166 . . 398 151 151 GLN N N 125.641 . . 399 152 152 GLY H H 8.004 . . 400 152 152 GLY CA C 44.092 . . 401 152 152 GLY N N 101.012 . . 402 153 153 LEU H H 7.566 . . 403 153 153 LEU CA C 57.58 . . 404 153 153 LEU N N 123.918 . . 405 154 154 MET H H 7.824 . . 406 154 154 MET CA C 57.825 . . 407 154 154 MET N N 115.758 . . 408 155 155 GLN H H 7.915 . . 409 155 155 GLN CA C 57.65 . . 410 155 155 GLN N N 116.446 . . 411 156 156 PHE H H 7.977 . . 412 156 156 PHE CA C 58.419 . . 413 156 156 PHE N N 113.059 . . 414 157 157 CYS H H 7.412 . . 415 157 157 CYS CA C 58.594 . . 416 157 157 CYS N N 117.31 . . 417 158 158 GLY H H 7.971 . . 418 158 158 GLY CA C 43.148 . . 419 158 158 GLY N N 106.737 . . 420 159 159 GLY H H 8.341 . . 421 159 159 GLY CA C 45.629 . . 422 159 159 GLY N N 106.686 . . 423 160 160 GLU H H 8.885 . . 424 160 160 GLU CA C 58.803 . . 425 160 160 GLU N N 126.158 . . 426 161 161 LEU H H 8.215 . . 427 161 161 LEU CA C 57.79 . . 428 161 161 LEU N N 120.361 . . 429 162 162 GLN H H 6.721 . . 430 162 162 GLN CA C 58.559 . . 431 162 162 GLN N N 118.229 . . 432 163 163 ALA H H 7.657 . . 433 163 163 ALA CA C 54.47 . . 434 163 163 ALA N N 121.276 . . 435 164 164 GLU H H 8.445 . . 436 164 164 GLU CA C 57.79 . . 437 164 164 GLU N N 120.529 . . 438 165 165 ALA H H 7.957 . . 439 165 165 ALA CA C 55.588 . . 440 165 165 ALA N N 121.219 . . 441 166 166 SER H H 7.88 . . 442 166 166 SER CA C 60.865 . . 443 166 166 SER N N 110.933 . . 444 167 167 ALA H H 7.803 . . 445 167 167 ALA CA C 54.506 . . 446 167 167 ALA N N 122.713 . . 447 168 168 ILE H H 7.691 . . 448 168 168 ILE CA C 65.373 . . 449 168 168 ILE N N 120.355 . . 450 169 169 LEU H H 7.677 . . 451 169 169 LEU CA C 57.72 . . 452 169 169 LEU N N 117.079 . . 453 170 170 ASN H H 7.664 . . 454 170 170 ASN CA C 52.443 . . 455 170 170 ASN N N 112.081 . . 456 171 171 THR H H 7.573 . . 457 171 171 THR CA C 62.473 . . 458 171 171 THR N N 122.138 . . 459 172 172 PRO CA C 62.598 . . 460 173 173 VAL H H 8.1 . . 461 173 173 VAL CA C 65.298 . . 462 173 173 VAL N N 117.473 . . 463 174 174 CYS H H 8.907 . . 464 174 174 CYS CA C 59.083 . . 465 174 174 CYS N N 120.355 . . 466 175 175 GLY H H 7.81 . . 467 175 175 GLY CA C 46.747 . . 468 175 175 GLY N N 108.405 . . 469 176 176 ILE H H 7.542 . . 470 176 176 ILE CA C 57.51 . . 471 176 176 ILE N N 121.561 . . 472 177 177 PRO CA C 63.812 . . 473 178 178 PHE H H 8.85 . . 474 178 178 PHE CA C 60.85 . . 475 178 178 PHE N N 126.444 . . 476 179 179 SER H H 8.55 . . 477 179 179 SER CA C 60.516 . . 478 179 179 SER N N 109.727 . . 479 180 180 GLN H H 8.305 . . 480 180 180 GLN CA C 55.868 . . 481 180 180 GLN N N 120.844 . . 482 181 181 TRP H H 8.514 . . 483 181 181 TRP CA C 61.18 . . 484 181 181 TRP N N 120.818 . . 485 182 182 GLY H H 7.258 . . 486 182 182 GLY CA C 44.756 . . 487 182 182 GLY N N 108.517 . . 488 183 183 THR H H 6.539 . . 489 183 183 THR CA C 59.992 . . 490 183 183 THR N N 113.178 . . 491 184 184 ILE H H 8.229 . . 492 184 184 ILE CA C 59.083 . . 493 184 184 ILE N N 122.468 . . 494 185 185 GLY H H 8.341 . . 495 185 185 GLY CA C 44.825 . . 496 185 185 GLY N N 110.758 . . 497 186 186 GLY H H 8.424 . . 498 186 186 GLY CA C 42.659 . . 499 186 186 GLY N N 110.587 . . 500 187 187 VAL H H 7.985 . . 501 187 187 VAL CA C 66.059 . . 502 187 187 VAL N N 121.791 . . 503 188 188 ALA H H 8.195 . . 504 188 188 ALA CA C 54.855 . . 505 188 188 ALA N N 125.066 . . 506 189 189 SER H H 8.83 . . 507 189 189 SER CA C 63.067 . . 508 189 189 SER N N 116.39 . . 509 190 190 ALA H H 7.684 . . 510 190 190 ALA CA C 54.191 . . 511 190 190 ALA N N 124.089 . . 512 191 191 TYR H H 7.74 . . 513 191 191 TYR CA C 61.669 . . 514 191 191 TYR N N 122.022 . . 515 192 192 VAL H H 8.281 . . 516 192 192 VAL CA C 65.967 . . 517 192 192 VAL N N 120.416 . . 518 193 193 ALA H H 7.517 . . 519 193 193 ALA CA C 51.919 . . 520 193 193 ALA N N 119.436 . . 521 194 194 SER H H 7.392 . . 522 194 194 SER CA C 60.83 . . 523 194 194 SER N N 114.196 . . 524 195 195 GLY H H 7.796 . . 525 195 195 GLY CA C 44.581 . . 526 195 195 GLY N N 111.507 . . 527 196 196 VAL H H 6.84 . . 528 196 196 VAL CA C 60.481 . . 529 196 196 VAL N N 118.115 . . 530 197 197 ASP H H 8.096 . . 531 197 197 ASP CA C 54.317 . . 532 197 197 ASP N N 122.998 . . 533 198 198 LEU H H 8.779 . . 534 198 198 LEU CA C 54.575 . . 535 198 198 LEU N N 128.913 . . 536 199 199 THR H H 8.535 . . 537 199 199 THR CA C 68.308 . . 538 199 199 THR N N 120.298 . . 539 200 200 GLN H H 8.236 . . 540 200 200 GLN CA C 53.573 . . 541 200 200 GLN N N 122.025 . . 542 201 201 ALA H H 8.061 . . 543 201 201 ALA CA C 55.029 . . 544 201 201 ALA N N 122.025 . . 545 202 202 ALA H H 8.183 . . 546 202 202 ALA CA C 55.029 . . 547 202 202 ALA N N 118.401 . . 548 203 203 ASN H H 8.247 . . 549 203 203 ASN CA C 55.309 . . 550 203 203 ASN N N 116.849 . . 551 204 204 GLU H H 8.697 . . 552 204 204 GLU CA C 58.838 . . 553 204 204 GLU N N 123.403 . . 554 205 205 ILE H H 8.32 . . 555 205 205 ILE CA C 66.004 . . 556 205 205 ILE N N 122.884 . . 557 206 206 LYS H H 8.236 . . 558 206 206 LYS CA C 60.516 . . 559 206 206 LYS N N 121.344 . . 560 207 207 GLY H H 7.83 . . 561 207 207 GLY CA C 43.148 . . 562 207 207 GLY N N 106.795 . . 563 208 208 LEU H H 7.44 . . 564 208 208 LEU CA C 57.088 . . 565 208 208 LEU N N 125.528 . . 566 209 209 ALA H H 8.229 . . 567 209 209 ALA CA C 54.191 . . 568 209 209 ALA N N 123.159 . . 569 210 210 GLN H H 7.51 . . 570 210 210 GLN CA C 58.07 . . 571 210 210 GLN N N 116.622 . . 572 211 211 GLN H H 7.754 . . 573 211 211 GLN CA C 58.349 . . 574 211 211 GLN N N 122.998 . . 575 212 212 MET H H 7.986 . . 576 212 212 MET CA C 59.223 . . 577 212 212 MET N N 118.87 . . 578 213 213 GLN H H 7.517 . . 579 213 213 GLN CA C 58.489 . . 580 213 213 GLN N N 119.436 . . 581 214 214 LYS H H 7.678 . . 582 214 214 LYS CA C 58.594 . . 583 214 214 LYS N N 119.321 . . 584 215 215 LEU H H 7.126 . . 585 215 215 LEU CA C 58.629 . . 586 215 215 LEU N N 116.677 . . 587 216 216 LEU H H 7.064 . . 588 216 216 LEU CA C 56.984 . . 589 216 216 LEU N N 116.619 . . 590 217 217 SER H H 8.006 . . 591 217 217 SER CA C 61.529 . . 592 217 217 SER N N 115.125 . . 593 218 218 LEU H H 7.712 . . 594 218 218 LEU CA C 56.702 . . 595 218 218 LEU N N 121.622 . . 596 219 219 MET H H 7.587 . . 597 219 219 MET CA C 58.035 . . 598 219 219 MET N N 117.386 . . 599 220 220 LEU H H 7.447 . . 600 220 220 LEU CA C 55.344 . . 601 220 220 LEU N N 119.552 . . 602 221 221 GLU H H 7.75 . . 603 221 221 GLU CA C 56.462 . . 604 221 221 GLU N N 120.129 . . stop_ save_