data_18949 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The H/D-exchange Kinetics of the Escherichia coli Co-chaperonin GroES studied by 2D-NMR and DMSO-Quenched Exchange Methods ; _BMRB_accession_number 18949 _BMRB_flat_file_name bmr18949.str _Entry_type original _Submission_date 2013-01-14 _Accession_date 2013-01-14 _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 Chandak Mahesh . . 2 Nakamura Takashi . . 3 Makabe Koki . . 4 Takenaka Toshio . . 5 Mukaiyama Atsushi . . 6 Chaudhuri Tapan K. . 7 Chen Jin . . 8 Kato Koichi . . 9 Kuwajima Kunihiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 45 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-09 update BMRB 'update entry citation' 2013-06-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The H/D-Exchange Kinetics of the Escherichia coli Co-Chaperonin GroES Studied by 2D NMR and DMSO-Quenched Exchange Methods.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23583779 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chandak Mahesh S. . 2 Nakamura Takashi . . 3 Makabe Koki . . 4 Takenaka Toshio . . 5 Mukaiyama Atsushi . . 6 Chaudhuri Tapan K. . 7 Kato Koichi . . 8 Kuwajima Kunihiro . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2541 _Page_last 2560 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GroES _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GroES_1 $GroES GroES_2 $GroES GroES_3 $GroES stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GroES _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GroES _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MNIRPLHDRVIVLRLEVETK SAGGIVLTGSAAAKSTRGEV LAVGNGRILENGEVLPLDVL VGDIVIFNDGYGVLSELIDN EEVDIMSESDILAIVEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASN 3 3 ILE 4 4 ARG 5 5 PRO 6 6 LEU 7 7 HIS 8 8 ASP 9 9 ARG 10 10 VAL 11 11 ILE 12 12 VAL 13 13 LEU 14 14 ARG 15 15 LEU 16 16 GLU 17 17 VAL 18 18 GLU 19 19 THR 20 20 LYS 21 21 SER 22 22 ALA 23 23 GLY 24 24 GLY 25 25 ILE 26 26 VAL 27 27 LEU 28 28 THR 29 29 GLY 30 30 SER 31 31 ALA 32 32 ALA 33 33 ALA 34 34 LYS 35 35 SER 36 36 THR 37 37 ARG 38 38 GLY 39 39 GLU 40 40 VAL 41 41 LEU 42 42 ALA 43 43 VAL 44 44 GLY 45 45 ASN 46 46 GLY 47 47 ARG 48 48 ILE 49 49 LEU 50 50 GLU 51 51 ASN 52 52 GLY 53 53 GLU 54 54 VAL 55 55 LEU 56 56 PRO 57 57 LEU 58 58 ASP 59 59 VAL 60 60 LEU 61 61 VAL 62 62 GLY 63 63 ASP 64 64 ILE 65 65 VAL 66 66 ILE 67 67 PHE 68 68 ASN 69 69 ASP 70 70 GLY 71 71 TYR 72 72 GLY 73 73 VAL 74 74 LEU 75 75 SER 76 76 GLU 77 77 LEU 78 78 ILE 79 79 ASP 80 80 ASN 81 81 GLU 82 82 GLU 83 83 VAL 84 84 ASP 85 85 ILE 86 86 MET 87 87 SER 88 88 GLU 89 89 SER 90 90 ASP 91 91 ILE 92 92 LEU 93 93 ALA 94 94 ILE 95 95 VAL 96 96 GLU 97 97 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GroES 'E. Coli' 562 Bacteria . Escherichia coli 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 $GroES 'recombinant technology' . Escherichia coli . PETESWILD 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 DMSO 300 uM '[U-100% 15N]' D2O 95 % 'natural abundance' H2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'One Moon Scientific,INC (NIH)' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 273 . 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 DMSO-d6 H 1 Tetramethylsilane ppm 0.0440 internal direct . . . 1.00000 DMSO-d6 N 15 Tetramethylsilane ppm 4.6322 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' stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GroES_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 7 7 HIS H H 8.0607 0.001 1 2 7 7 HIS N N 114.6721 0.001 1 3 8 8 ASP H H 8.3076 0.001 1 4 8 8 ASP N N 117.8402 0.001 1 5 10 10 VAL H H 7.7699 0.001 1 6 10 10 VAL N N 115.6370 0.001 1 7 11 11 ILE H H 7.7849 0.001 1 8 11 11 ILE N N 119.5217 0.001 1 9 12 12 VAL H H 7.8637 0.001 1 10 12 12 VAL N N 119.6770 0.001 1 11 19 19 THR H H 7.7468 0.001 1 12 19 19 THR N N 112.0991 0.001 1 13 20 20 LYS H H 7.9432 0.001 1 14 20 20 LYS N N 119.0213 0.001 1 15 22 22 ALA H H 8.1942 0.001 1 16 22 22 ALA N N 122.8899 0.001 1 17 23 23 GLY H H 8.1291 0.001 1 18 23 23 GLY N N 104.2210 0.001 1 19 24 24 GLY H H 8.0117 0.001 1 20 24 24 GLY N N 105.2927 0.001 1 21 26 26 VAL H H 7.9543 0.001 1 22 26 26 VAL N N 119.5314 0.001 1 23 27 27 LEU H H 8.0680 0.001 1 24 27 27 LEU N N 122.3315 0.001 1 25 28 28 THR H H 7.660 0.001 1 26 28 28 THR N N 110.7139 0.001 1 27 29 29 GLY H H 8.0433 0.001 1 28 29 29 GLY N N 107.0130 0.001 1 29 30 30 SER H H 8.0256 0.001 1 30 31 31 ALA H H 8.0969 0.001 1 31 31 31 ALA N N 122.3497 0.001 1 32 33 33 ALA H H 7.8749 0.001 1 33 33 33 ALA N N 119.0084 0.001 1 34 34 34 LYS H H 7.8839 0.001 1 35 34 34 LYS N N 116.1398 0.001 1 36 36 36 THR H H 7.7528 0.001 1 37 36 36 THR N N 111.8220 0.001 1 38 37 37 ARG H H 7.9621 0.001 1 39 37 37 ARG N N 118.6546 0.001 1 40 38 38 GLY H H 8.1465 0.001 1 41 38 38 GLY N N 106.1336 0.001 1 42 41 41 LEU H H 8.0534 0.001 1 43 41 41 LEU N N 121.8013 0.001 1 44 42 42 ALA H H 7.9714 0.001 1 45 42 42 ALA N N 121.2574 0.001 1 46 43 43 VAL H H 7.7055 0.001 1 47 43 43 VAL N N 113.6622 0.001 1 48 44 44 GLY H H 8.1529 0.001 1 49 44 44 GLY N N 108.1232 0.001 1 50 45 45 ASN H H 8.1404 0.001 1 51 45 45 ASN N N 116.9270 0.001 1 52 50 50 GLU H H 7.9015 0.001 1 53 50 50 GLU N N 117.3302 0.001 1 54 51 51 ASN H H 8.1830 0.001 1 55 51 51 ASN N N 117.2805 0.001 1 56 62 62 GLY H H 8.1503 0.001 1 57 62 62 GLY N N 108.1137 0.001 1 58 65 65 VAL H H 7.8279 0.001 1 59 65 65 VAL N N 118.8934 0.001 1 60 69 69 ASP H H 8.3260 0.001 1 61 69 69 ASP N N 117.9781 0.001 1 62 70 70 GLY H H 8.1276 0.001 1 63 70 70 GLY N N 104.6762 0.001 1 64 71 71 TYR H H 7.8771 0.001 1 65 71 71 TYR N N 116.7395 0.001 1 66 72 72 GLY H H 8.2270 0.001 1 67 72 72 GLY N N 106.7403 0.001 1 68 73 73 VAL H H 7.8138 0.001 1 69 73 73 VAL N N 114.8482 0.001 1 70 79 79 ASP H H 8.229 0.001 1 71 79 79 ASP N N 120.0108 0.001 1 72 84 84 ASP H H 8.0088 0.001 1 73 84 84 ASP N N 121.8102 0.001 1 74 88 88 GLU H H 8.0526 0.001 1 75 88 88 GLU N N 118.6620 0.001 1 76 89 89 SER H H 7.9099 0.001 1 77 90 90 ASP H H 8.2585 0.001 1 78 90 90 ASP N N 119.1491 0.001 1 79 91 91 ILE H H 7.6180 0.001 1 80 91 91 ILE N N 115.3892 0.001 1 81 93 93 ALA H H 7.8761 0.001 1 82 93 93 ALA N N 120.5585 0.001 1 83 94 94 ILE H H 7.7332 0.001 1 84 94 94 ILE N N 115.1860 0.001 1 85 95 95 VAL H H 7.7812 0.001 1 86 95 95 VAL N N 117.2669 0.001 1 87 97 97 ALA H H 8.1295 0.001 1 88 97 97 ALA N N 121.0726 0.001 1 stop_ save_