data_17856 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural analysis of a chaperone in type III secretion system ; _BMRB_accession_number 17856 _BMRB_flat_file_name bmr17856.str _Entry_type original _Submission_date 2011-08-11 _Accession_date 2011-08-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen L. . . 2 Economou A. . . 3 Kalodimos C. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 128 "13C chemical shifts" 191 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-05 original author . stop_ _Original_release_date 2012-01-05 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural instability tuning as a regulatory mechanism in protein-protein interactions' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22152477 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Li . . 2 Balabanidou Vassilia . . 3 Remeta David P. . 4 Minetti Conceicao A.S.A. . 5 Portaliou Athina G. . 6 Economou Anastassios . . 7 Kalodimos Charalampos G. . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 44 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 734 _Page_last 744 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CesAB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)_1' $CesAB 'CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)_2' $CesAB 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_CesAB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CesAB_(Type_III_secretion_system,_chaperone_for_EspA_and_EspB,_LEE_associated) _Molecular_mass 12320.233 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MSIVSQTRNKELLDKKIRSE IEAIKKIIAEFDVVKESVNE LSEKAKTDPQAAEKLNKLIE GYTYGEERKLYDSALSKIEK LIETLSPARSKSQSTMNQRN RNNRKIV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ILE 4 VAL 5 SER 6 GLN 7 THR 8 ARG 9 ASN 10 LYS 11 GLU 12 LEU 13 LEU 14 ASP 15 LYS 16 LYS 17 ILE 18 ARG 19 SER 20 GLU 21 ILE 22 GLU 23 ALA 24 ILE 25 LYS 26 LYS 27 ILE 28 ILE 29 ALA 30 GLU 31 PHE 32 ASP 33 VAL 34 VAL 35 LYS 36 GLU 37 SER 38 VAL 39 ASN 40 GLU 41 LEU 42 SER 43 GLU 44 LYS 45 ALA 46 LYS 47 THR 48 ASP 49 PRO 50 GLN 51 ALA 52 ALA 53 GLU 54 LYS 55 LEU 56 ASN 57 LYS 58 LEU 59 ILE 60 GLU 61 GLY 62 TYR 63 THR 64 TYR 65 GLY 66 GLU 67 GLU 68 ARG 69 LYS 70 LEU 71 TYR 72 ASP 73 SER 74 ALA 75 LEU 76 SER 77 LYS 78 ILE 79 GLU 80 LYS 81 LEU 82 ILE 83 GLU 84 THR 85 LEU 86 SER 87 PRO 88 ALA 89 ARG 90 SER 91 LYS 92 SER 93 GLN 94 SER 95 THR 96 MET 97 ASN 98 GLN 99 ARG 100 ASN 101 ARG 102 ASN 103 ASN 104 ARG 105 LYS 106 ILE 107 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-07 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 18871 CesAB 100.00 107 97.20 97.20 2.22e-63 PDB 1XOU "Crystal Structure Of The Cesa-Espa Complex" 87.85 95 98.94 98.94 8.14e-56 PDB 2LHK "Structural Analysis Of A Chaperone In Type Iii Secretion System" 100.00 107 100.00 100.00 3.00e-67 PDB 2M1N "Solution Structure Of A Chaperone In Type Iii Secretion System" 100.00 107 97.20 97.20 2.22e-63 DBJ BAB38009 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 107 100.00 100.00 3.00e-67 DBJ BAI37555 "T3SS component [Escherichia coli O111:H- str. 11128]" 100.00 107 100.00 100.00 3.00e-67 EMBL CAG17512 "hypothetical protein [Escherichia coli]" 100.00 107 100.00 100.00 3.00e-67 EMBL CAS11514 "component of T3SS [Escherichia coli O127:H6 str. E2348/69]" 100.00 107 100.00 100.00 3.00e-67 EMBL CAX18596 "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" 100.00 107 100.00 100.00 3.00e-67 EMBL CAX18671 "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" 100.00 107 100.00 100.00 3.00e-67 EMBL CAX18751 "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" 100.00 107 100.00 100.00 3.00e-67 GB AAC31531 "L0052 [Escherichia coli O157:H7 str. EDL933]" 100.00 107 100.00 100.00 3.00e-67 GB AAC38366 "Orf3 [Escherichia coli]" 100.00 107 100.00 100.00 3.00e-67 GB AAG58850 "hypothetical protein Z5138 [Escherichia coli O157:H7 str. EDL933]" 100.00 107 100.00 100.00 3.00e-67 GB ACG59648 "conserved hypothetical protein [Escherichia coli O157:H7]" 100.00 107 100.00 100.00 3.00e-67 GB ACG59706 "conserved hypothetical protein [Escherichia coli]" 100.00 107 100.00 100.00 3.00e-67 REF NP_312613 "hypothetical protein ECs4586 [Escherichia coli O157:H7 str. Sakai]" 100.00 107 100.00 100.00 3.00e-67 REF WP_000029556 "hypothetical protein [Escherichia coli]" 100.00 107 99.07 100.00 9.22e-67 REF WP_000029557 "hypothetical protein [Escherichia coli]" 100.00 107 98.13 99.07 2.62e-65 REF WP_000029558 "hypothetical protein [Escherichia coli]" 100.00 107 99.07 99.07 2.96e-66 REF WP_000029559 "hypothetical protein [Escherichia coli]" 100.00 107 100.00 100.00 3.00e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CesAB 'E. coli' 562 Bacteria . Escherichia coli 'ORF3; 0157:H7; EDL933' 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 $CesAB 'purified from natural source' . Escherichia coli BL21(DE3) pETDut-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CesAB . mM 0.5 1.0 '[U-13C; U-15N; U-2H]' 'phosphate buffer' 50 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' KCl 300 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _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 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample 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' 300 . mM pH 6.5 . pH pressure 1 . Pa temperature 299 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)_2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.430 0.01 9 2 1 1 MET C C 176.900 0.04 9 3 1 1 MET CA C 55.831 0.04 9 4 1 1 MET N N 117.625 0.1 9 5 2 2 SER H H 8.003 0.01 9 6 2 2 SER C C 174.710 0.04 9 7 2 2 SER CA C 58.908 0.04 9 8 2 2 SER N N 116.304 0.1 9 9 3 3 ILE H H 7.957 0.01 9 10 3 3 ILE HD1 H 0.810 0.01 9 11 3 3 ILE C C 176.750 0.04 9 12 3 3 ILE CA C 61.786 0.04 9 13 3 3 ILE CD1 C 12.596 0.04 9 14 3 3 ILE N N 122.062 0.1 9 15 4 4 VAL H H 7.970 0.01 9 16 4 4 VAL HG1 H 0.987 0.01 2 17 4 4 VAL HG2 H 0.928 0.01 2 18 4 4 VAL C C 176.221 0.04 9 19 4 4 VAL CA C 62.970 0.04 9 20 4 4 VAL CG1 C 21.185 0.04 2 21 4 4 VAL CG2 C 20.942 0.04 2 22 4 4 VAL N N 122.674 0.1 9 23 5 5 SER H H 8.093 0.01 9 24 5 5 SER C C 174.858 0.04 9 25 5 5 SER CA C 58.630 0.04 9 26 5 5 SER N N 117.750 0.1 9 27 6 6 GLN H H 8.371 0.01 9 28 6 6 GLN C C 176.467 0.04 9 29 6 6 GLN CA C 56.226 0.04 9 30 6 6 GLN N N 121.961 0.1 9 31 7 7 THR H H 8.152 0.01 9 32 7 7 THR C C 174.752 0.04 9 33 7 7 THR N N 115.325 0.1 9 34 8 8 ARG H H 8.211 0.01 1 35 8 8 ARG C C 176.200 0.04 9 36 8 8 ARG CA C 56.570 0.04 9 37 8 8 ARG N N 122.530 0.1 1 38 9 9 ASN H H 8.398 0.01 1 39 9 9 ASN C C 177.164 0.04 9 40 9 9 ASN N N 119.600 0.1 1 41 10 10 LYS H H 8.190 0.01 1 42 10 10 LYS C C 176.845 0.04 9 43 10 10 LYS CA C 57.110 0.04 9 44 10 10 LYS N N 121.600 0.1 1 45 11 11 GLU H H 8.323 0.01 1 46 11 11 GLU C C 176.825 0.04 9 47 11 11 GLU CA C 56.690 0.04 1 48 11 11 GLU N N 120.700 0.1 1 49 12 12 LEU H H 8.155 0.01 1 50 12 12 LEU HD1 H 0.843 0.01 2 51 12 12 LEU C C 177.670 0.04 9 52 12 12 LEU CA C 55.470 0.04 1 53 12 12 LEU CD1 C 24.358 0.04 2 54 12 12 LEU N N 122.390 0.1 1 55 13 13 LEU H H 8.220 0.01 9 56 13 13 LEU HD1 H 0.883 0.01 2 57 13 13 LEU C C 177.510 0.04 9 58 13 13 LEU CA C 55.581 0.04 9 59 13 13 LEU CD1 C 24.266 0.04 2 60 13 13 LEU N N 122.570 0.1 1 61 14 14 ASP H H 8.243 0.01 1 62 14 14 ASP C C 176.480 0.04 9 63 14 14 ASP CA C 54.650 0.04 1 64 14 14 ASP N N 120.780 0.1 1 65 15 15 LYS H H 8.052 0.01 1 66 15 15 LYS C C 175.580 0.04 9 67 15 15 LYS N N 120.900 0.1 1 68 16 16 LYS H H 8.243 0.01 1 69 16 16 LYS C C 176.887 0.04 9 70 16 16 LYS CA C 56.334 0.04 9 71 16 16 LYS N N 121.980 0.1 1 72 17 17 ILE H H 8.110 0.01 1 73 17 17 ILE HD1 H 0.824 0.01 1 74 17 17 ILE CD1 C 12.334 0.04 1 75 17 17 ILE N N 121.940 0.1 1 76 18 18 ARG C C 176.520 0.04 1 77 19 19 SER H H 8.396 0.01 1 78 19 19 SER C C 175.167 0.04 9 79 19 19 SER CA C 58.840 0.04 9 80 19 19 SER N N 117.150 0.1 1 81 20 20 GLU H H 8.478 0.01 1 82 20 20 GLU C C 176.921 0.04 9 83 20 20 GLU CA C 56.860 0.04 1 84 20 20 GLU N N 123.176 0.1 1 85 21 21 ILE H H 8.080 0.01 1 86 21 21 ILE HD1 H 0.777 0.01 1 87 21 21 ILE C C 176.550 0.04 9 88 21 21 ILE CA C 61.630 0.04 1 89 21 21 ILE CD1 C 13.086 0.04 1 90 21 21 ILE N N 120.550 0.1 1 91 22 22 GLU H H 8.309 0.01 1 92 22 22 GLU C C 176.109 0.04 9 93 22 22 GLU N N 123.685 0.1 1 94 23 23 ALA H H 8.088 0.01 1 95 23 23 ALA C C 178.474 0.04 1 96 23 23 ALA CA C 53.406 0.04 9 97 23 23 ALA N N 124.280 0.1 1 98 24 24 ILE H H 7.980 0.01 1 99 24 24 ILE HD1 H 0.772 0.01 1 100 24 24 ILE C C 176.309 0.04 9 101 24 24 ILE CA C 61.540 0.04 9 102 24 24 ILE CD1 C 13.412 0.04 1 103 24 24 ILE N N 120.330 0.1 1 104 25 25 LYS H H 8.198 0.01 1 105 25 25 LYS C C 176.365 0.04 9 106 25 25 LYS CA C 56.334 0.04 1 107 25 25 LYS N N 124.310 0.1 1 108 26 26 LYS H H 8.125 0.01 1 109 26 26 LYS C C 176.365 0.04 9 110 26 26 LYS CA C 56.175 0.04 9 111 26 26 LYS N N 122.518 0.1 1 112 27 27 ILE H H 8.114 0.01 1 113 27 27 ILE HD1 H 0.822 0.01 1 114 27 27 ILE C C 176.261 0.04 1 115 27 27 ILE CA C 61.294 0.04 9 116 27 27 ILE CD1 C 13.199 0.04 1 117 27 27 ILE N N 122.670 0.1 1 118 28 28 ILE H H 8.220 0.01 1 119 28 28 ILE HD1 H 0.725 0.01 1 120 28 28 ILE C C 175.803 0.04 1 121 28 28 ILE CA C 61.080 0.04 1 122 28 28 ILE CD1 C 12.777 0.04 1 123 28 28 ILE N N 125.178 0.1 1 124 29 29 ALA H H 8.300 0.01 1 125 29 29 ALA C C 177.627 0.04 9 126 29 29 ALA CA C 53.684 0.04 9 127 29 29 ALA N N 127.850 0.1 1 128 30 30 GLU H H 8.258 0.01 1 129 30 30 GLU C C 176.321 0.04 9 130 30 30 GLU N N 120.000 0.1 1 131 31 31 PHE H H 8.061 0.01 9 132 31 31 PHE C C 175.180 0.04 9 133 31 31 PHE CA C 57.540 0.04 1 134 31 31 PHE N N 119.128 0.1 9 135 32 32 ASP H H 8.275 0.01 1 136 32 32 ASP C C 175.894 0.04 9 137 32 32 ASP CA C 54.529 0.04 9 138 32 32 ASP N N 121.800 0.1 1 139 33 33 VAL H H 8.059 0.01 9 140 33 33 VAL HG1 H 1.094 0.01 2 141 33 33 VAL HG2 H 0.943 0.01 2 142 33 33 VAL C C 176.268 0.04 9 143 33 33 VAL CA C 62.500 0.04 1 144 33 33 VAL CG1 C 22.141 0.04 2 145 33 33 VAL CG2 C 21.032 0.04 2 146 33 33 VAL N N 119.648 0.1 9 147 34 34 VAL H H 7.774 0.01 9 148 34 34 VAL HG1 H 0.600 0.01 2 149 34 34 VAL HG2 H 0.889 0.01 2 150 34 34 VAL CG1 C 20.415 0.04 2 151 34 34 VAL CG2 C 22.143 0.04 2 152 34 34 VAL N N 123.882 0.1 9 153 35 35 LYS H H 8.357 0.01 1 154 35 35 LYS C C 176.719 0.04 9 155 35 35 LYS CA C 56.502 0.04 9 156 35 35 LYS N N 125.250 0.1 1 157 36 36 GLU H H 8.423 0.01 1 158 36 36 GLU C C 176.426 0.04 1 159 36 36 GLU N N 121.850 0.1 1 160 37 37 SER H H 8.362 0.01 1 161 37 37 SER C C 174.854 0.04 1 162 37 37 SER CA C 58.850 0.04 9 163 37 37 SER N N 117.100 0.1 1 164 38 38 VAL H H 8.225 0.01 1 165 38 38 VAL HG1 H 0.892 0.01 2 166 38 38 VAL HG2 H 0.831 0.01 2 167 38 38 VAL C C 176.246 0.04 9 168 38 38 VAL CA C 63.043 0.04 9 169 38 38 VAL CG1 C 22.607 0.04 2 170 38 38 VAL CG2 C 20.849 0.04 2 171 38 38 VAL N N 121.625 0.1 1 172 39 39 ASN H H 8.366 0.01 1 173 39 39 ASN C C 175.459 0.04 9 174 39 39 ASN CA C 53.568 0.04 1 175 39 39 ASN N N 121.150 0.1 1 176 40 40 GLU H H 8.370 0.01 1 177 40 40 GLU C C 175.459 0.04 9 178 40 40 GLU CA C 56.860 0.04 1 179 40 40 GLU N N 121.500 0.1 1 180 41 41 LEU H H 8.152 0.01 1 181 41 41 LEU HD1 H 0.879 0.01 2 182 41 41 LEU C C 177.939 0.04 1 183 41 41 LEU CA C 56.040 0.04 1 184 41 41 LEU CD1 C 24.428 0.04 2 185 41 41 LEU N N 121.950 0.1 1 186 42 42 SER H H 8.373 0.01 9 187 42 42 SER C C 174.660 0.04 9 188 42 42 SER CA C 58.940 0.04 9 189 42 42 SER N N 113.326 0.1 9 190 43 43 GLU H H 7.329 0.01 9 191 43 43 GLU C C 177.349 0.04 9 192 43 43 GLU N N 121.521 0.1 9 193 44 44 LYS H H 8.103 0.01 1 194 44 44 LYS C C 177.246 0.04 9 195 44 44 LYS CA C 56.397 0.04 9 196 44 44 LYS N N 121.240 0.1 1 197 45 45 ALA H H 8.541 0.01 9 198 45 45 ALA C C 177.853 0.04 9 199 45 45 ALA CA C 52.560 0.04 1 200 45 45 ALA N N 119.568 0.1 9 201 46 46 LYS H H 7.257 0.01 9 202 46 46 LYS C C 177.110 0.04 9 203 46 46 LYS CA C 56.796 0.04 1 204 46 46 LYS N N 115.235 0.1 9 205 47 47 THR H H 7.381 0.01 9 206 47 47 THR C C 173.973 0.04 9 207 47 47 THR CA C 62.740 0.04 1 208 47 47 THR N N 103.239 0.1 9 209 48 48 ASP H H 8.031 0.01 9 210 48 48 ASP N N 122.976 0.1 9 211 49 49 PRO C C 178.106 0.04 1 212 49 49 PRO CA C 64.219 0.04 9 213 50 50 GLN H H 8.304 0.01 9 214 50 50 GLN C C 176.944 0.04 9 215 50 50 GLN CA C 56.800 0.04 9 216 50 50 GLN N N 118.351 0.1 9 217 51 51 ALA H H 7.547 0.01 9 218 51 51 ALA C C 178.490 0.04 9 219 51 51 ALA CA C 53.424 0.04 9 220 51 51 ALA N N 124.206 0.1 9 221 52 52 ALA H H 7.931 0.01 9 222 52 52 ALA C C 177.953 0.04 9 223 52 52 ALA N N 118.686 0.1 9 224 53 53 GLU H H 7.729 0.01 9 225 53 53 GLU N N 120.075 0.1 9 226 55 55 LEU H H 8.215 0.01 9 227 55 55 LEU HD1 H 0.889 0.01 2 228 55 55 LEU HD2 H 0.814 0.01 2 229 55 55 LEU C C 177.587 0.04 1 230 55 55 LEU CA C 55.787 0.04 9 231 55 55 LEU CD1 C 23.505 0.04 2 232 55 55 LEU CD2 C 25.710 0.04 2 233 55 55 LEU N N 123.640 0.1 9 234 56 56 ASN H H 8.250 0.01 1 235 56 56 ASN C C 175.700 0.04 1 236 56 56 ASN CA C 54.132 0.04 9 237 56 56 ASN N N 118.520 0.1 1 238 57 57 LYS H H 8.065 0.01 1 239 57 57 LYS C C 176.637 0.04 9 240 57 57 LYS N N 120.960 0.1 1 241 58 58 LEU H H 8.135 0.01 1 242 58 58 LEU HD1 H 0.841 0.01 2 243 58 58 LEU HD2 H 0.807 0.01 2 244 58 58 LEU C C 177.433 0.04 9 245 58 58 LEU CA C 55.120 0.04 1 246 58 58 LEU CD1 C 24.846 0.04 2 247 58 58 LEU CD2 C 24.208 0.04 2 248 58 58 LEU N N 122.610 0.1 1 249 59 59 ILE H H 8.220 0.01 1 250 59 59 ILE HD1 H 0.761 0.01 1 251 59 59 ILE CA C 61.535 0.04 9 252 59 59 ILE CD1 C 12.328 0.04 1 253 59 59 ILE N N 122.045 0.1 1 254 60 60 GLU H H 8.340 0.01 1 255 60 60 GLU C C 177.007 0.04 1 256 60 60 GLU CA C 56.722 0.04 9 257 60 60 GLU N N 124.000 0.1 1 258 61 61 GLY H H 8.557 0.01 9 259 61 61 GLY C C 174.002 0.04 9 260 61 61 GLY CA C 45.405 0.04 1 261 61 61 GLY N N 110.520 0.1 9 262 62 62 TYR H H 7.980 0.01 1 263 62 62 TYR C C 175.940 0.04 9 264 62 62 TYR CA C 58.108 0.04 1 265 62 62 TYR N N 119.600 0.1 1 266 63 63 THR H H 8.049 0.01 9 267 63 63 THR C C 173.796 0.04 9 268 63 63 THR N N 116.304 0.1 9 269 64 64 TYR H H 8.133 0.01 1 270 64 64 TYR C C 176.290 0.04 9 271 64 64 TYR CA C 58.533 0.04 9 272 64 64 TYR N N 122.050 0.1 1 273 65 65 GLY H H 7.747 0.01 9 274 65 65 GLY C C 174.340 0.04 9 275 65 65 GLY CA C 45.328 0.04 9 276 65 65 GLY N N 110.456 0.1 9 277 66 66 GLU H H 8.243 0.01 1 278 66 66 GLU C C 176.895 0.04 9 279 66 66 GLU CA C 56.804 0.04 9 280 66 66 GLU N N 120.783 0.1 1 281 67 67 GLU H H 8.611 0.01 1 282 67 67 GLU C C 176.340 0.04 9 283 67 67 GLU N N 121.587 0.1 1 284 68 68 ARG H H 8.267 0.01 1 285 68 68 ARG C C 176.350 0.04 9 286 68 68 ARG N N 121.790 0.1 1 287 69 69 LYS H H 7.567 0.01 9 288 69 69 LYS N N 118.431 0.1 9 289 70 70 LEU HD1 H 0.882 0.01 2 290 70 70 LEU HD2 H 0.933 0.01 2 291 70 70 LEU C C 177.338 0.04 1 292 70 70 LEU CA C 55.533 0.04 9 293 70 70 LEU CD1 C 23.380 0.04 2 294 70 70 LEU CD2 C 24.630 0.04 2 295 71 71 TYR H H 7.997 0.01 1 296 71 71 TYR N N 119.504 0.1 1 297 72 72 ASP C C 176.528 0.04 1 298 72 72 ASP CA C 54.693 0.04 9 299 73 73 SER H H 8.282 0.01 1 300 73 73 SER C C 174.950 0.04 1 301 73 73 SER CA C 58.997 0.04 1 302 73 73 SER N N 117.000 0.1 1 303 74 74 ALA H H 8.339 0.01 1 304 74 74 ALA C C 178.389 0.04 9 305 74 74 ALA CA C 53.433 0.04 9 306 74 74 ALA N N 125.422 0.1 1 307 75 75 LEU H H 7.948 0.01 1 308 75 75 LEU HD1 H 0.724 0.01 2 309 75 75 LEU HD2 H 0.718 0.01 2 310 75 75 LEU C C 177.954 0.04 9 311 75 75 LEU CA C 55.780 0.04 9 312 75 75 LEU CD1 C 24.316 0.04 2 313 75 75 LEU CD2 C 23.346 0.04 2 314 75 75 LEU N N 120.019 0.1 1 315 76 76 SER H H 7.951 0.01 9 316 76 76 SER C C 174.784 0.04 9 317 76 76 SER CA C 59.173 0.04 1 318 76 76 SER N N 113.321 0.1 9 319 77 77 LYS H H 8.170 0.01 1 320 77 77 LYS C C 176.734 0.04 9 321 77 77 LYS CA C 58.390 0.04 1 322 77 77 LYS N N 122.710 0.1 1 323 78 78 ILE H H 8.160 0.01 1 324 78 78 ILE HD1 H 0.764 0.01 1 325 78 78 ILE C C 176.512 0.04 9 326 78 78 ILE CD1 C 12.528 0.04 1 327 78 78 ILE N N 121.521 0.1 1 328 79 79 GLU H H 8.360 0.01 1 329 79 79 GLU CA C 55.478 0.04 1 330 79 79 GLU N N 123.840 0.1 1 331 80 80 LYS H H 8.231 0.01 1 332 80 80 LYS C C 176.937 0.04 1 333 80 80 LYS CA C 56.500 0.04 1 334 80 80 LYS N N 122.143 0.1 1 335 81 81 LEU H H 8.050 0.01 1 336 81 81 LEU HD2 H 0.828 0.01 2 337 81 81 LEU C C 177.531 0.04 9 338 81 81 LEU CD2 C 24.118 0.04 2 339 81 81 LEU N N 122.095 0.1 1 340 82 82 ILE H H 8.000 0.01 1 341 82 82 ILE HD1 H 0.771 0.01 1 342 82 82 ILE CA C 61.360 0.04 1 343 82 82 ILE CD1 C 12.934 0.04 1 344 82 82 ILE N N 120.609 0.1 1 345 83 83 GLU H H 8.380 0.01 1 346 83 83 GLU C C 177.298 0.04 1 347 83 83 GLU N N 124.611 0.1 1 348 84 84 THR H H 8.064 0.01 9 349 84 84 THR C C 174.400 0.04 9 350 84 84 THR CA C 62.659 0.04 9 351 84 84 THR N N 115.107 0.1 9 352 85 85 LEU H H 8.238 0.01 1 353 85 85 LEU HD1 H 0.779 0.01 2 354 85 85 LEU HD2 H 0.801 0.01 2 355 85 85 LEU C C 177.120 0.04 9 356 85 85 LEU CA C 55.020 0.04 1 357 85 85 LEU CD1 C 22.360 0.04 2 358 85 85 LEU CD2 C 25.410 0.04 2 359 85 85 LEU N N 124.150 0.1 1 360 86 86 SER H H 7.678 0.01 9 361 86 86 SER N N 114.913 0.1 9 362 87 87 PRO CA C 63.550 0.04 9 363 88 88 ALA H H 8.342 0.01 1 364 88 88 ALA C C 178.131 0.04 1 365 88 88 ALA CA C 52.878 0.04 9 366 88 88 ALA N N 123.767 0.1 1 367 89 89 ARG H H 8.133 0.01 1 368 89 89 ARG C C 176.620 0.04 9 369 89 89 ARG N N 119.159 0.1 1 370 90 90 SER H H 8.322 0.01 1 371 90 90 SER C C 174.887 0.04 9 372 90 90 SER N N 116.910 0.1 1 373 91 91 LYS H H 8.396 0.01 1 374 91 91 LYS C C 176.970 0.04 9 375 91 91 LYS N N 123.457 0.1 1 376 92 92 SER H H 8.297 0.01 9 377 92 92 SER C C 174.573 0.04 9 378 92 92 SER CA C 58.600 0.04 9 379 92 92 SER N N 116.692 0.1 9 380 93 93 GLN H H 8.325 0.01 9 381 93 93 GLN C C 175.971 0.04 9 382 93 93 GLN N N 121.916 0.1 9 383 94 94 SER H H 8.352 0.01 9 384 94 94 SER C C 173.940 0.04 9 385 94 94 SER CA C 58.520 0.04 9 386 94 94 SER N N 117.385 0.1 9 387 95 95 THR H H 7.805 0.01 9 388 95 95 THR N N 120.756 0.1 9 389 99 99 ARG C C 176.250 0.04 1 390 99 99 ARG CA C 56.157 0.04 9 391 100 100 ASN H H 8.272 0.01 9 392 100 100 ASN N N 118.482 0.1 9 393 101 101 ARG C C 176.280 0.04 1 394 102 102 ASN H H 8.424 0.01 9 395 102 102 ASN C C 174.996 0.04 9 396 102 102 ASN CA C 53.609 0.04 9 397 102 102 ASN N N 118.688 0.1 9 398 103 103 ASN H H 8.282 0.01 9 399 103 103 ASN C C 175.040 0.04 9 400 103 103 ASN CA C 53.812 0.04 1 401 103 103 ASN N N 118.865 0.1 9 402 104 104 ARG H H 8.140 0.01 9 403 104 104 ARG N N 120.875 0.1 9 404 106 106 ILE HD1 H 0.821 0.01 1 405 106 106 ILE C C 175.408 0.04 9 406 106 106 ILE CA C 61.395 0.04 9 407 106 106 ILE CD1 C 12.441 0.04 1 408 107 107 VAL H H 7.663 0.01 9 409 107 107 VAL HG1 H 0.863 0.01 2 410 107 107 VAL HG2 H 0.879 0.01 2 411 107 107 VAL CG1 C 20.069 0.04 2 412 107 107 VAL CG2 C 21.440 0.04 2 413 107 107 VAL N N 128.095 0.1 9 stop_ save_