data_25765 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure for a 2-stranded parallel beta-sheet ; _BMRB_accession_number 25765 _BMRB_flat_file_name bmr25765.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" 101 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 25764 'Complex with 2-METHYLPROPANE-1,2-DIAMINE' 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 (NH2)QKFIRV(4FU)GVTIREK(NH2) ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; XQKFIRVXGVTIREKX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 NH2 2 10 GLN 3 11 LYS 4 12 PHE 5 13 ILE 6 14 ARG 7 15 VAL 8 16 4FU 9 17 GLY 10 18 VAL 11 19 THR 12 20 ILE 13 21 ARG 14 22 GLU 15 23 LYS 16 24 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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_ 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_ #################### # 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 10 2 GLN H H 8.501 . 1 2 10 2 GLN HA H 4.213 . 1 3 10 2 GLN HB2 H 1.982 . 2 4 10 2 GLN HB3 H 1.982 . 2 5 10 2 GLN HG2 H 2.375 . 2 6 10 2 GLN HG3 H 2.069 . 2 7 10 2 GLN HE21 H 6.992 . 2 8 10 2 GLN HE22 H 7.673 . 2 9 11 3 LYS H H 8.414 . 1 10 11 3 LYS HA H 4.317 . 1 11 11 3 LYS HB2 H 1.752 . 2 12 11 3 LYS HB3 H 1.752 . 2 13 11 3 LYS HG2 H 1.350 . 2 14 11 3 LYS HG3 H 1.350 . 2 15 11 3 LYS HD2 H 1.659 . 2 16 11 3 LYS HD3 H 1.659 . 2 17 11 3 LYS HE2 H 2.957 . 2 18 11 3 LYS HE3 H 2.957 . 2 19 11 3 LYS HZ H 7.596 . 1 20 12 4 PHE H H 8.743 . 1 21 12 4 PHE HA H 4.656 . 1 22 12 4 PHE HB2 H 3.053 . 2 23 12 4 PHE HB3 H 2.970 . 2 24 12 4 PHE HD1 H 7.223 . 3 25 12 4 PHE HD2 H 7.223 . 3 26 12 4 PHE HE1 H 7.801 . 3 27 12 4 PHE HE2 H 7.801 . 3 28 12 4 PHE HZ H 7.750 . 1 29 13 5 ILE H H 8.317 . 1 30 13 5 ILE HA H 4.308 . 1 31 13 5 ILE HB H 1.761 . 1 32 13 5 ILE HG12 H 1.417 . 2 33 13 5 ILE HG13 H 0.812 . 2 34 13 5 ILE HD1 H 1.115 . 1 35 14 6 ARG H H 8.500 . 1 36 14 6 ARG HA H 4.375 . 1 37 14 6 ARG HB2 H 1.733 . 2 38 14 6 ARG HB3 H 1.733 . 2 39 14 6 ARG HG2 H 1.556 . 2 40 14 6 ARG HG3 H 1.474 . 2 41 14 6 ARG HD2 H 3.143 . 2 42 14 6 ARG HD3 H 3.143 . 2 43 14 6 ARG HE H 7.197 . 1 44 14 6 ARG HH11 H 7.313 . 1 45 14 6 ARG HH12 H 7.313 . 1 46 14 6 ARG HH21 H 7.313 . 1 47 14 6 ARG HH22 H 7.313 . 1 48 15 7 VAL H H 7.939 . 1 49 15 7 VAL HA H 4.266 . 1 50 15 7 VAL HB H 2.033 . 1 51 15 7 VAL HG1 H 0.890 . 1 52 15 7 VAL HG2 H 0.890 . 1 53 16 8 4FU H14 H 2.991 . 1 54 16 8 4FU H8 H 2.694 . 1 55 16 8 4FU HAI H 2.030 . 1 56 16 8 4FU HAK H 1.754 . 1 57 17 9 GLY H H 8.202 . 1 58 17 9 GLY HA2 H 3.989 . 2 59 17 9 GLY HA3 H 3.847 . 2 60 18 10 VAL H H 8.109 . 1 61 18 10 VAL HA H 4.192 . 1 62 18 10 VAL HB H 2.145 . 1 63 18 10 VAL HG1 H 0.952 . 1 64 18 10 VAL HG2 H 0.952 . 1 65 19 11 THR H H 8.598 . 1 66 19 11 THR HA H 4.582 . 1 67 19 11 THR HB H 4.067 . 1 68 19 11 THR HG2 H 1.165 . 1 69 20 12 ILE H H 8.663 . 1 70 20 12 ILE HA H 4.211 . 1 71 20 12 ILE HB H 1.840 . 1 72 20 12 ILE HG12 H 1.470 . 2 73 20 12 ILE HG13 H 1.432 . 2 74 20 12 ILE HG2 H 0.886 . 1 75 20 12 ILE HD1 H 1.151 . 1 76 21 13 ARG H H 8.640 . 1 77 21 13 ARG HA H 4.498 . 1 78 21 13 ARG HB2 H 1.796 . 2 79 21 13 ARG HB3 H 1.734 . 2 80 21 13 ARG HG2 H 1.616 . 2 81 21 13 ARG HG3 H 1.571 . 2 82 21 13 ARG HD2 H 3.163 . 2 83 21 13 ARG HD3 H 3.163 . 2 84 21 13 ARG HE H 7.232 . 1 85 22 14 GLU H H 8.599 . 1 86 22 14 GLU HA H 4.377 . 1 87 22 14 GLU HB2 H 1.955 . 2 88 22 14 GLU HB3 H 1.955 . 2 89 22 14 GLU HG2 H 2.402 . 2 90 22 14 GLU HG3 H 2.096 . 2 91 23 15 LYS H H 8.615 . 1 92 23 15 LYS HA H 4.239 . 1 93 23 15 LYS HB2 H 1.822 . 2 94 23 15 LYS HB3 H 1.822 . 2 95 23 15 LYS HG2 H 1.460 . 2 96 23 15 LYS HG3 H 1.460 . 2 97 23 15 LYS HD2 H 1.692 . 2 98 23 15 LYS HD3 H 1.692 . 2 99 23 15 LYS HE2 H 2.986 . 2 100 23 15 LYS HE3 H 2.986 . 2 101 23 15 LYS HZ H 7.624 . 1 stop_ save_