data_20090 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; KAAAD, single alpha helix turn ; _BMRB_accession_number 20090 _BMRB_flat_file_name bmr20090.str _Entry_type new _Submission_date 2009-08-12 _Accession_date 2009-08-12 _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 Hoang Huy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 23 "coupling constants" 5 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-17 update BMRB 'PDBj annotated the coordinate file' 2010-10-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Downsizing human, bacterial, and viral proteins to short water-stable alpha helices that maintain biological potency' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20543141 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harrisona Rosemary S. . 2 Shepherda Nicholas E. . 3 Hoanga Huy N. . 4 Ruiz-Gomeza Gloria . . 5 Hilla Timothy A. . 6 Drivera Russell W. . 7 Desaib Vishal S. . 8 Youngb Paul R. . 9 Abbenantea Giovanni . . 10 Fairliea David P. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 107 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11686 _Page_last 11691 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KAAAD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Amino Acid' $single_turn_helix 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_single_turn_helix _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common single_turn_helix _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 5 _Mol_residue_sequence KAAAD loop_ _Residue_seq_code _Residue_label 1 LYS 2 ALA 3 ALA 4 ALA 5 ASP 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 $single_turn_helix . . . . . . 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 $single_turn_helix 'recombinant technology' . . . . . 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 $single_turn_helix 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 298 . K pH 4.5 . pH 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 0.0 internal direct . . . 1.000000 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 NOESY' 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 'Amino Acid' _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 LYS H H 8.18 0.003 1 2 1 1 LYS HA H 4.05 0.025 1 3 1 1 LYS HB2 H 1.71 0.025 2 4 1 1 LYS HB3 H 1.71 0.025 2 5 1 1 LYS HD2 H 1.51 0.025 2 6 1 1 LYS HD3 H 1.41 0.025 2 7 1 1 LYS HE2 H 3.50 0.025 2 8 1 1 LYS HE3 H 2.58 0.025 2 9 1 1 LYS HG2 H 1.28 0.025 2 10 1 1 LYS HG3 H 1.16 0.025 2 11 2 2 ALA H H 8.31 0.003 1 12 2 2 ALA HA H 4.00 0.025 1 13 2 2 ALA HB H 1.30 0.025 1 14 3 3 ALA H H 7.84 0.003 1 15 3 3 ALA HA H 4.09 0.025 1 16 3 3 ALA HB H 1.30 0.025 1 17 4 4 ALA H H 7.97 0.003 1 18 4 4 ALA HA H 4.04 0.025 1 19 4 4 ALA HB H 1.30 0.025 1 20 5 5 ASP H H 8.10 0.003 1 21 5 5 ASP HA H 4.55 0.025 1 22 5 5 ASP HB2 H 2.85 0.025 2 23 5 5 ASP HB3 H 2.58 0.025 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _Mol_system_component_name 'Amino Acid' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 1 LYS H 1 LYS HA 3.6 . . . 2 3JHNHA 2 ALA H 2 ALA HA 3.7 . . . 3 3JHNHA 3 ALA H 3 ALA HA 5.2 . . . 4 3JHNHA 4 ALA H 4 ALA HA 4.6 . . . 5 3JHNHA 5 ASP H 5 ASP HA 7.0 . . . stop_ save_