data_25673 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure for a 3-stranded parallel beta-sheet ; _BMRB_accession_number 25673 _BMRB_flat_file_name bmr25673.str _Entry_type original _Submission_date 2015-06-24 _Accession_date 2015-06-24 _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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 148 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-22 update BMRB 'update entry citation' 2015-10-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25764 'Complex with 2-METHYLPROPANE-1,2-DIAMINE' 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 '3-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 2629.136 _Mol_thiol_state 'not present' _Details (ACE)ERFYEK(4G6)(DPR)VQKFIRV(4FU)GVTIREK(NH2) ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; XERFYEKXXVQKFIRVXGVT IREKX ; 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 VAL 17 16 4FU 18 17 GLY 19 18 VAL 20 19 THR 21 20 ILE 22 21 ARG 23 22 GLU 24 23 LYS 25 24 NH2 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_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_ 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_4FU _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '(1R,2S)-cyclohexane-1,2-dicarboxylic acid' _BMRB_code 4FU _PDB_code 4FU _Standard_residue_derivative . _Molecular_mass 172.178 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? OAB OAB O . 0 . ? O1 O1 O . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? HAI HAI H . 0 . ? H112 H112 H . 0 . ? H111 H111 H . 0 . ? HAG HAG H . 0 . ? H12 H12 H . 0 . ? HAL HAL H . 0 . ? HAK HAK H . 0 . ? H14 H14 H . 0 . ? O2 O2 O . 0 . ? H1 H1 H . 0 . ? H2 H2 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 C11 C9 ? ? SING C11 C12 ? ? SING C9 C8 ? ? SING C12 C13 ? ? DOUB OAB C15 ? ? SING C8 C7 ? ? SING C8 C14 ? ? DOUB C7 O7 ? ? SING C15 C14 ? ? SING C13 C14 ? ? SING C7 O1 ? ? SING C8 H8 ? ? SING C9 H9 ? ? SING C9 HAI ? ? SING C11 H112 ? ? SING C11 H111 ? ? SING C12 HAG ? ? SING C12 H12 ? ? SING C13 HAL ? ? SING C13 HAK ? ? SING C14 H14 ? ? SING C15 O2 ? ? SING O1 H1 ? ? SING O2 H2 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? 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 2.35 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 0 1 ACE HA H 2.362 . . 2 1 2 GLU H H 8.357 . . 3 1 2 GLU HA H 4.198 . . 4 1 2 GLU HB2 H 2.263 . . 5 1 2 GLU HB3 H 1.909 . . 6 2 3 ARG H H 8.327 . . 7 2 3 ARG HA H 4.353 . . 8 2 3 ARG HB2 H 1.529 . . 9 2 3 ARG HB3 H 1.529 . . 10 2 3 ARG HG2 H 1.411 . . 11 2 3 ARG HG3 H 1.351 . . 12 2 3 ARG HD2 H 3.059 . . 13 2 3 ARG HD3 H 3.059 . . 14 2 3 ARG HE H 7.169 . . 15 3 4 PHE H H 8.361 . . 16 3 4 PHE HA H 4.877 . . 17 3 4 PHE HB2 H 2.962 . . 18 3 4 PHE HB3 H 2.664 . . 19 3 4 PHE HD1 H 7.020 . . 20 3 4 PHE HD2 H 7.020 . . 21 3 4 PHE HZ H 7.568 . . 22 4 5 TYR H H 8.357 . . 23 4 5 TYR HA H 4.548 . . 24 4 5 TYR HB2 H 2.970 . . 25 4 5 TYR HB3 H 2.847 . . 26 4 5 TYR HD1 H 7.064 . . 27 4 5 TYR HD2 H 7.064 . . 28 4 5 TYR HE1 H 6.744 . . 29 4 5 TYR HE2 H 6.744 . . 30 5 6 GLU H H 8.695 . . 31 5 6 GLU HA H 4.360 . . 32 5 6 GLU HB2 H 1.917 . . 33 5 6 GLU HB3 H 1.917 . . 34 5 6 GLU HG2 H 2.377 . . 35 5 6 GLU HG3 H 2.377 . . 36 6 7 LYS H H 8.584 . . 37 6 7 LYS HA H 4.531 . . 38 6 7 LYS HB2 H 1.810 . . 39 6 7 LYS HB3 H 1.810 . . 40 6 7 LYS HD2 H 1.712 . . 41 6 7 LYS HD3 H 1.712 . . 42 7 8 4G6 HAA H 1.163 . . 43 7 8 4G6 HAD H 1.293 . . 44 7 8 4G6 HAG H 3.538 . . 45 7 8 4G6 HAI H 8.023 . . 46 8 9 DPR HB2 H 2.025 . . 47 8 9 DPR HB3 H 2.405 . . 48 8 9 DPR HD2 H 3.490 . . 49 8 9 DPR HD3 H 3.490 . . 50 9 10 VAL H H 8.154 . . 51 9 10 VAL HA H 4.193 . . 52 9 10 VAL HB H 2.186 . . 53 9 10 VAL HG1 H 0.947 . . 54 9 10 VAL HG2 H 0.947 . . 55 10 11 GLN H H 8.603 . . 56 10 11 GLN HA H 4.598 . . 57 10 11 GLN HB2 H 1.983 . . 58 10 11 GLN HB3 H 1.983 . . 59 10 11 GLN HG2 H 2.228 . . 60 10 11 GLN HG3 H 2.228 . . 61 11 12 LYS H H 8.438 . . 62 11 12 LYS HA H 4.449 . . 63 11 12 LYS HB2 H 1.719 . . 64 11 12 LYS HB3 H 1.719 . . 65 11 12 LYS HG2 H 1.315 . . 66 11 12 LYS HG3 H 1.315 . . 67 11 12 LYS HD2 H 1.617 . . 68 11 12 LYS HD3 H 1.617 . . 69 11 12 LYS HE2 H 2.961 . . 70 11 12 LYS HE3 H 2.961 . . 71 11 12 LYS HZ H 7.655 . . 72 12 13 PHE H H 8.863 . . 73 12 13 PHE HA H 4.796 . . 74 12 13 PHE HB2 H 2.907 . . 75 12 13 PHE HB3 H 2.894 . . 76 12 13 PHE HD1 H 7.268 . . 77 12 13 PHE HD2 H 7.268 . . 78 12 13 PHE HZ H 7.812 . . 79 13 14 ILE H H 8.430 . . 80 13 14 ILE HA H 4.503 . . 81 13 14 ILE HG12 H 1.692 . . 82 13 14 ILE HG13 H 1.045 . . 83 13 14 ILE HD1 H 0.752 . . 84 14 15 ARG H H 8.480 . . 85 14 15 ARG HA H 4.491 . . 86 14 15 ARG HB2 H 1.738 . . 87 14 15 ARG HB3 H 1.672 . . 88 14 15 ARG HG2 H 1.563 . . 89 14 15 ARG HG3 H 1.563 . . 90 14 15 ARG HD2 H 3.065 . . 91 14 15 ARG HD3 H 3.065 . . 92 14 15 ARG HE H 7.163 . . 93 15 16 VAL H H 7.908 . . 94 15 16 VAL HA H 4.350 . . 95 15 16 VAL HB H 1.998 . . 96 15 16 VAL HG1 H 0.864 . . 97 15 16 VAL HG2 H 0.864 . . 98 16 17 4FU H14 H 2.917 . . 99 16 17 4FU HAK H 1.759 . . 100 17 18 GLY H H 8.229 . . 101 17 18 GLY HA2 H 4.058 . . 102 17 18 GLY HA3 H 3.797 . . 103 18 19 VAL H H 8.820 . . 104 18 19 VAL HA H 4.243 . . 105 18 19 VAL HB H 1.824 . . 106 18 19 VAL HG1 H 0.870 . . 107 18 19 VAL HG2 H 0.870 . . 108 19 20 THR H H 8.671 . . 109 19 20 THR HA H 4.717 . . 110 19 20 THR HB H 4.033 . . 111 19 20 THR HG2 H 1.119 . . 112 20 21 ILE H H 8.691 . . 113 20 21 ILE HA H 4.446 . . 114 20 21 ILE HB H 2.050 . . 115 20 21 ILE HG12 H 1.420 . . 116 20 21 ILE HG13 H 1.125 . . 117 20 21 ILE HG2 H 0.922 . . 118 20 21 ILE HD1 H 0.792 . . 119 21 22 ARG H H 8.686 . . 120 21 22 ARG HA H 4.610 . . 121 21 22 ARG HB2 H 1.773 . . 122 21 22 ARG HB3 H 1.704 . . 123 21 22 ARG HG2 H 1.572 . . 124 21 22 ARG HG3 H 1.520 . . 125 21 22 ARG HD2 H 3.130 . . 126 21 22 ARG HD3 H 3.130 . . 127 21 22 ARG HE H 7.240 . . 128 21 22 ARG HH11 H 7.048 . . 129 21 22 ARG HH12 H 7.048 . . 130 21 22 ARG HH21 H 7.048 . . 131 21 22 ARG HH22 H 7.048 . . 132 22 23 GLU H H 8.495 . . 133 22 23 GLU HA H 4.455 . . 134 22 23 GLU HB2 H 2.050 . . 135 22 23 GLU HB3 H 1.896 . . 136 22 23 GLU HG2 H 2.352 . . 137 22 23 GLU HG3 H 2.352 . . 138 23 24 LYS H H 8.653 . . 139 23 24 LYS HA H 4.308 . . 140 23 24 LYS HB2 H 1.808 . . 141 23 24 LYS HB3 H 1.808 . . 142 23 24 LYS HG2 H 1.457 . . 143 23 24 LYS HG3 H 1.457 . . 144 23 24 LYS HD2 H 1.688 . . 145 23 24 LYS HD3 H 1.688 . . 146 23 24 LYS HE2 H 2.995 . . 147 23 24 LYS HE3 H 2.995 . . 148 23 24 LYS HZ H 7.622 . . stop_ save_