data_25764 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure for a 2-stranded parallel beta-sheet ; _BMRB_accession_number 25764 _BMRB_flat_file_name bmr25764.str _Entry_type original _Submission_date 2015-08-20 _Accession_date 2015-08-20 _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 Kung Vanessa M. . 2 Cornilescu Gabriel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-05 update BMRB 'update entry citation' 2015-10-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25765 'Complex with CHOLIC ACID' stop_ _Original_release_date 2015-10-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Impact of Strand Number on Parallel beta-Sheet Stability ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26457984 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kung Vanessa M. . 2 Cornilescu Gabriel . . 3 Gellman Samuel H. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 54 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14336 _Page_last 14339 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '2-stranded parallel beta-sheet' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details (ACE)ERFYEK(4G6)(DPR)VQKFIR(ACE) ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; XERFYEKXXVQKFIRX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 GLU 3 2 ARG 4 3 PHE 5 4 TYR 6 5 GLU 7 6 LYS 8 7 4G6 9 8 DPR 10 9 VAL 11 10 GLN 12 11 LYS 13 12 PHE 14 13 ILE 15 14 ARG 16 15 ACE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PROLINE _BMRB_code DPR _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_4G6 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 2-methylpropane-1,2-diamine _BMRB_code 4G6 _PDB_code 4G6 _Standard_residue_derivative . _Molecular_mass 88.151 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CAA CAA C . 0 . ? CAF CAF C . 0 . ? CAB CAB C . 0 . ? NAD NAD N . 0 . ? CAE CAE C . 0 . ? NAC NAC N . 0 . ? HAC HAC H . 0 . ? HAB HAB H . 0 . ? HAA HAA H . 0 . ? HAF HAF H . 0 . ? HAD HAD H . 0 . ? HAE HAE H . 0 . ? HAL HAL H . 0 . ? H1 H1 H . 0 . ? HAH HAH H . 0 . ? HAG HAG H . 0 . ? HAI HAI H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING NAC CAE ? ? SING CAE CAF ? ? SING NAD CAF ? ? SING CAF CAA ? ? SING CAF CAB ? ? SING CAA HAC ? ? SING CAA HAB ? ? SING CAA HAA ? ? SING CAB HAF ? ? SING CAB HAD ? ? SING CAB HAE ? ? SING NAD HAL ? ? SING NAD H1 ? ? SING CAE HAH ? ? SING CAE HAG ? ? SING NAC HAI ? ? SING NAC H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . . . . . . 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 $entity_1 'chemical synthesis' . . . . . 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 $entity_1 2 mM 'natural abundance' 'acetic acid' 2.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_INOVA_600_MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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 pH 3.8 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H ROESY' 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 entity_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 GLU H H 8.411 . 1 2 1 2 GLU HA H 4.136 . 1 3 1 2 GLU HB2 H 1.912 . 2 4 1 2 GLU HB3 H 1.912 . 2 5 1 2 GLU HG2 H 2.364 . 2 6 1 2 GLU HG3 H 2.276 . 2 7 2 3 ARG H H 8.402 . 1 8 2 3 ARG HA H 4.258 . 1 9 2 3 ARG HB2 H 1.620 . 2 10 2 3 ARG HB3 H 1.564 . 2 11 2 3 ARG HG2 H 1.395 . 2 12 2 3 ARG HG3 H 1.395 . 2 13 2 3 ARG HD2 H 3.067 . 2 14 2 3 ARG HD3 H 3.067 . 2 15 2 3 ARG HE H 7.137 . 1 16 3 4 PHE H H 8.284 . 1 17 3 4 PHE HA H 4.573 . 1 18 3 4 PHE HB2 H 3.012 . 2 19 3 4 PHE HB3 H 2.849 . 2 20 3 4 PHE HD1 H 7.002 . 3 21 3 4 PHE HD2 H 7.002 . 3 22 3 4 PHE HE1 H 7.554 . 3 23 3 4 PHE HE2 H 7.554 . 3 24 3 4 PHE HZ H 7.280 . 1 25 4 5 TYR H H 8.190 . 1 26 4 5 TYR HA H 4.708 . 1 27 4 5 TYR HB2 H 2.964 . 2 28 4 5 TYR HB3 H 2.863 . 2 29 4 5 TYR HD1 H 7.048 . 3 30 4 5 TYR HD2 H 7.048 . 3 31 4 5 TYR HE1 H 6.764 . 3 32 4 5 TYR HE2 H 6.764 . 3 33 5 6 GLU H H 8.405 . 1 34 5 6 GLU HA H 4.400 . 1 35 5 6 GLU HB2 H 2.047 . 2 36 5 6 GLU HB3 H 2.047 . 2 37 5 6 GLU HG2 H 2.357 . 2 38 5 6 GLU HG3 H 2.357 . 2 39 6 7 LYS H H 8.487 . 1 40 6 7 LYS HA H 4.450 . 1 41 6 7 LYS HB2 H 1.825 . 2 42 6 7 LYS HB3 H 1.816 . 2 43 6 7 LYS HG2 H 1.525 . 2 44 6 7 LYS HG3 H 1.429 . 2 45 6 7 LYS HD2 H 1.709 . 2 46 6 7 LYS HD3 H 1.709 . 2 47 6 7 LYS HE2 H 2.989 . 2 48 6 7 LYS HE3 H 2.989 . 2 49 6 7 LYS HZ H 7.624 . 1 50 7 8 4G6 HAA H 1.175 . 1 51 7 8 4G6 HAD H 1.282 . 1 52 7 8 4G6 HAG H 3.499 . 1 53 7 8 4G6 HAH H 3.542 . 1 54 7 8 4G6 HAI H 8.022 . 1 55 8 9 DPR HA H 4.277 . 1 56 8 9 DPR HB2 H 2.241 . 2 57 8 9 DPR HB3 H 1.915 . 2 58 8 9 DPR HD2 H 3.792 . 2 59 8 9 DPR HD3 H 3.792 . 2 60 8 9 DPR HG2 H 0.925 . 2 61 8 9 DPR HG3 H 0.925 . 2 62 9 10 VAL H H 8.625 . 1 63 9 10 VAL HA H 4.526 . 1 64 9 10 VAL HB H 2.024 . 1 65 9 10 VAL HG1 H 0.941 . 1 66 9 10 VAL HG2 H 0.941 . 1 67 10 11 GLN H H 8.609 . 1 68 10 11 GLN HA H 4.474 . 1 69 10 11 GLN HB2 H 1.974 . 2 70 10 11 GLN HB3 H 1.974 . 2 71 10 11 GLN HG2 H 2.253 . 2 72 10 11 GLN HG3 H 2.253 . 2 73 11 12 LYS H H 8.350 . 1 74 11 12 LYS HA H 4.315 . 1 75 11 12 LYS HB2 H 1.733 . 2 76 11 12 LYS HB3 H 1.733 . 2 77 11 12 LYS HG2 H 1.356 . 2 78 11 12 LYS HG3 H 1.356 . 2 79 11 12 LYS HD2 H 1.650 . 2 80 11 12 LYS HD3 H 1.650 . 2 81 11 12 LYS HE2 H 2.959 . 2 82 11 12 LYS HE3 H 2.959 . 2 83 11 12 LYS HZ H 7.621 . 1 84 12 13 PHE H H 8.588 . 1 85 12 13 PHE HA H 4.678 . 1 86 12 13 PHE HB2 H 2.988 . 2 87 12 13 PHE HB3 H 2.925 . 2 88 12 13 PHE HD1 H 7.168 . 3 89 12 13 PHE HD2 H 7.168 . 3 90 12 13 PHE HE1 H 7.282 . 3 91 12 13 PHE HE2 H 7.282 . 3 92 12 13 PHE HZ H 7.268 . 1 93 13 14 ILE H H 8.276 . 1 94 13 14 ILE HA H 4.162 . 1 95 13 14 ILE HB H 1.756 . 1 96 13 14 ILE HG12 H 1.414 . 2 97 13 14 ILE HG13 H 0.818 . 2 98 13 14 ILE HG2 H 0.631 . 1 99 13 14 ILE HD1 H 1.137 . 1 100 14 15 ARG H H 8.353 . 1 101 14 15 ARG HA H 4.196 . 1 102 14 15 ARG HB2 H 1.631 . 2 103 14 15 ARG HB3 H 1.526 . 2 104 14 15 ARG HG2 H 1.405 . 2 105 14 15 ARG HG3 H 1.405 . 2 106 14 15 ARG HD2 H 3.056 . 2 107 14 15 ARG HD3 H 3.056 . 2 108 14 15 ARG HE H 7.140 . 1 stop_ save_