data_20034 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of 4F Associated With DMPC Disc ; _BMRB_accession_number 20034 _BMRB_flat_file_name bmr20034.str _Entry_type original _Submission_date 2008-08-14 _Accession_date 2008-08-14 _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 Mishra Vinod K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-14 update BMRB 'PDBj annotated the coordinate file' 2009-02-27 update BMRB 'complete entry citation' 2008-10-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Effect of leucine to phenylalanine substitution on the nonpolar face of a class a amphipathic helical peptide on its interaction with lipid: High-resolution solution nmr studies of 4F:Dimyristoylphosphatidylcholine discoidal complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18845546 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mishra Vinod K. . 2 Palgunachari Mayakonda N. . 3 Krishna N. Rama . 4 Glushka John . . 5 Segrest Jere P. . 6 Anantharamaiah G. M. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 34393 _Page_last 34402 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 4F _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '4F Associated With DMPC Disc' $4F 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_4F _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 4F _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence XDWFKAFYDKVAEKFKEAF loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ACE 2 2 ASP 3 3 TRP 4 4 PHE 5 5 LYS 6 6 ALA 7 7 PHE 8 8 TYR 9 9 ASP 10 10 LYS 11 11 VAL 12 12 ALA 13 13 GLU 14 14 LYS 15 15 PHE 16 16 LYS 17 17 GLU 18 18 ALA 19 19 PHE 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 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $4F . . . . . . 'no known natural source' 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 $4F '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 $4F 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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 310 . K pH 5.5 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS (0.0 ppm) as internal standard' 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 . . . 1.0 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' '2D 1H-1H COSY' 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 '4F Associated With DMPC Disc' _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 ACE H1 H 1.99 0.0 1 2 1 1 ACE H2 H 1.99 0.0 1 3 1 1 ACE H3 H 1.99 0.0 1 4 2 2 ASP H H 8.44 0.0 1 5 2 2 ASP HA H 4.53 0.0 1 6 2 2 ASP HB2 H 2.70 0.0 2 7 2 2 ASP HB3 H 2.76 0.0 2 8 3 3 TRP H H 8.17 0.0 1 9 3 3 TRP HA H 4.37 0.0 1 10 3 3 TRP HB2 H 3.38 0.0 2 11 3 3 TRP HB3 H 3.17 0.0 2 12 3 3 TRP HD1 H 7.44 0.0 1 13 3 3 TRP HE1 H 10.31 0.0 1 14 3 3 TRP HE3 H 7.27 0.0 1 15 3 3 TRP HH2 H 6.80 0.0 1 16 3 3 TRP HZ2 H 7.42 0.0 1 17 3 3 TRP HZ3 H 6.69 0.0 1 18 4 4 PHE H H 7.42 0.0 1 19 4 4 PHE HA H 3.95 0.0 1 20 4 4 PHE HB2 H 3.02 0.0 2 21 4 4 PHE HB3 H 3.02 0.0 2 22 4 4 PHE HD1 H 7.07 0.0 3 23 4 4 PHE HD2 H 7.07 0.0 3 24 4 4 PHE HE1 H 6.99 0.0 3 25 4 4 PHE HE2 H 6.99 0.0 3 26 5 5 LYS H H 7.87 0.0 1 27 5 5 LYS HA H 3.77 0.0 1 28 5 5 LYS HB2 H 1.85 0.0 2 29 5 5 LYS HB3 H 1.74 0.0 2 30 5 5 LYS HD2 H 1.58 0.0 2 31 5 5 LYS HD3 H 1.58 0.0 2 32 5 5 LYS HE2 H 3.00 0.0 2 33 5 5 LYS HE3 H 3.00 0.0 2 34 5 5 LYS HG2 H 1.41 0.0 2 35 5 5 LYS HG3 H 1.41 0.0 2 36 6 6 ALA H H 7.79 0.0 1 37 6 6 ALA HA H 4.20 0.0 1 38 6 6 ALA HB H 1.48 0.0 1 39 7 7 PHE H H 7.52 0.0 1 40 7 7 PHE HA H 4.07 0.0 1 41 7 7 PHE HB2 H 3.02 0.0 2 42 7 7 PHE HB3 H 2.88 0.0 2 43 7 7 PHE HD1 H 7.12 0.0 3 44 7 7 PHE HD2 H 7.12 0.0 3 45 7 7 PHE HE1 H 7.06 0.0 3 46 7 7 PHE HE2 H 7.06 0.0 3 47 8 8 TYR H H 8.56 0.0 1 48 8 8 TYR HA H 4.23 0.0 1 49 8 8 TYR HB2 H 2.74 0.0 2 50 8 8 TYR HB3 H 2.61 0.0 2 51 8 8 TYR HD1 H 6.92 0.0 3 52 8 8 TYR HD2 H 6.92 0.0 3 53 8 8 TYR HE1 H 6.68 0.0 3 54 8 8 TYR HE2 H 6.68 0.0 3 55 9 9 ASP H H 7.92 0.0 1 56 9 9 ASP HA H 4.03 0.0 1 57 9 9 ASP HB2 H 2.44 0.0 2 58 9 9 ASP HB3 H 2.44 0.0 2 59 10 10 LYS H H 7.75 0.0 1 60 10 10 LYS HA H 4.01 0.0 1 61 10 10 LYS HB2 H 2.21 0.0 2 62 10 10 LYS HB3 H 2.21 0.0 2 63 10 10 LYS HD2 H 1.69 0.0 2 64 10 10 LYS HD3 H 1.69 0.0 2 65 10 10 LYS HE2 H 2.93 0.0 2 66 10 10 LYS HE3 H 2.93 0.0 2 67 10 10 LYS HG2 H 1.46 0.0 2 68 10 10 LYS HG3 H 1.46 0.0 2 69 11 11 VAL H H 7.93 0.0 1 70 11 11 VAL HA H 3.42 0.0 1 71 11 11 VAL HB H 1.81 0.0 1 72 11 11 VAL HG1 H 0.54 0.0 2 73 11 11 VAL HG2 H 0.69 0.0 2 74 12 12 ALA H H 8.56 0.0 1 75 12 12 ALA HA H 3.78 0.0 1 76 12 12 ALA HB H 1.19 0.0 1 77 13 13 GLU H H 7.80 0.0 1 78 13 13 GLU HA H 4.09 0.0 1 79 13 13 GLU HB2 H 2.14 0.0 2 80 13 13 GLU HB3 H 2.25 0.0 2 81 13 13 GLU HG2 H 2.38 0.0 2 82 13 13 GLU HG3 H 2.38 0.0 2 83 14 14 LYS H H 8.16 0.0 1 84 14 14 LYS HA H 3.96 0.0 1 85 14 14 LYS HB2 H 1.94 0.0 2 86 14 14 LYS HB3 H 1.94 0.0 2 87 14 14 LYS HD2 H 1.68 0.0 2 88 14 14 LYS HD3 H 1.68 0.0 2 89 14 14 LYS HE2 H 2.93 0.0 2 90 14 14 LYS HE3 H 2.93 0.0 2 91 14 14 LYS HG2 H 1.39 0.0 2 92 14 14 LYS HG3 H 1.39 0.0 2 93 15 15 PHE H H 8.50 0.0 1 94 15 15 PHE HA H 4.21 0.0 1 95 15 15 PHE HB2 H 3.14 0.0 2 96 15 15 PHE HB3 H 3.14 0.0 2 97 15 15 PHE HD1 H 7.14 0.0 3 98 15 15 PHE HD2 H 7.14 0.0 3 99 15 15 PHE HE1 H 7.03 0.0 3 100 15 15 PHE HE2 H 7.03 0.0 3 101 16 16 LYS H H 7.92 0.0 1 102 16 16 LYS HA H 4.03 0.0 1 103 16 16 LYS HB2 H 2.24 0.0 2 104 16 16 LYS HB3 H 2.11 0.0 2 105 16 16 LYS HD2 H 1.60 0.0 2 106 16 16 LYS HD3 H 1.60 0.0 2 107 16 16 LYS HE2 H 2.91 0.0 2 108 16 16 LYS HE3 H 2.91 0.0 2 109 16 16 LYS HG2 H 1.47 0.0 2 110 16 16 LYS HG3 H 1.47 0.0 2 111 17 17 GLU H H 7.82 0.0 1 112 17 17 GLU HA H 4.01 0.0 1 113 17 17 GLU HB2 H 2.16 0.0 2 114 17 17 GLU HB3 H 2.24 0.0 2 115 17 17 GLU HG2 H 2.51 0.0 2 116 17 17 GLU HG3 H 2.68 0.0 2 117 18 18 ALA H H 7.75 0.0 1 118 18 18 ALA HA H 4.01 0.0 1 119 18 18 ALA HB H 0.96 0.0 1 120 19 19 PHE H H 7.91 0.0 1 121 19 19 PHE HA H 4.03 0.0 1 122 19 19 PHE HB2 H 3.16 0.0 2 123 19 19 PHE HB3 H 3.16 0.0 2 124 19 19 PHE HD1 H 7.02 0.0 3 125 19 19 PHE HD2 H 7.02 0.0 3 126 19 19 PHE HE1 H 6.93 0.0 3 127 19 19 PHE HE2 H 6.93 0.0 3 stop_ save_