data_20124 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and lipid interactions of an anti-atherogenic Apolipoprotein J peptide using solution NMR ; _BMRB_accession_number 20124 _BMRB_flat_file_name bmr20124.str _Entry_type new _Submission_date 2010-05-26 _Accession_date 2010-05-26 _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" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-13 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and lipid interactions of an anti-inflammatory and anti-atherogenic 10-residue class Glow asterisk apolipoprotein J peptide using solution NMR' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20970404 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mishraa Vinod K. . 2 Palgunacharia Mayakonda N. . 3 Hudsonb Jason S. . 4 Shinc Ronald . . 5 Keenuma Tamara D. . 6 Krishnac N. Rama . 7 Anantharamaiah G. M. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1808 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 498 _Page_last 507 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name [113-122]ApoJ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Apolipoprotein_J_Peptide $Apolipoprotein_J_Peptide 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_Apolipoprotein_J_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Apolipoprotein_J_Peptide _Molecular_mass 1244 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence LVGRQLEEFL loop_ _Residue_seq_code _Residue_label 1 LEU 2 VAL 3 GLY 4 ARG 5 GLN 6 LEU 7 GLU 8 GLU 9 PHE 10 LEU 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 $Apolipoprotein_J_Peptide . . . . . . 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 $Apolipoprotein_J_Peptide '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Apolipoprotein_J_Peptide . mM 1 2 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . '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 refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 310 1 K pH 5.5 0.5 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 . . . 1.0 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 TOCSY' '2D 1H-1H NOESY' '2D DQF-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 Apolipoprotein_J_Peptide _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 LEU H H 8.43 0.01 1 2 1 1 LEU HA H 4.18 0.01 1 3 1 1 LEU HB2 H 1.65 0.01 2 4 1 1 LEU HB3 H 1.65 0.01 2 5 1 1 LEU HD1 H 0.90 0.01 2 6 1 1 LEU HD2 H 0.97 0.01 2 7 1 1 LEU HG H 1.60 0.01 1 8 2 2 VAL H H 8.26 0.01 1 9 2 2 VAL HA H 3.92 0.01 1 10 2 2 VAL HB H 2.16 0.01 1 11 2 2 VAL HG1 H 0.89 0.01 2 12 2 2 VAL HG2 H 0.97 0.01 2 13 3 3 GLY H H 8.62 0.01 1 14 3 3 GLY HA2 H 3.92 0.01 2 15 3 3 GLY HA3 H 3.71 0.01 2 16 4 4 ARG H H 8.12 0.01 1 17 4 4 ARG HA H 4.08 0.01 1 18 4 4 ARG HB2 H 1.87 0.01 2 19 4 4 ARG HB3 H 1.71 0.01 2 20 4 4 ARG HD2 H 3.17 0.01 2 21 4 4 ARG HD3 H 3.17 0.01 2 22 4 4 ARG HG2 H 1.66 0.01 2 23 4 4 ARG HG3 H 1.66 0.01 2 24 4 4 ARG HH11 H 6.91 0.01 2 25 4 4 ARG HH12 H 6.91 0.01 2 26 4 4 ARG HH21 H 7.02 0.01 2 27 4 4 ARG HH22 H 7.02 0.01 2 28 5 5 GLN H H 8.19 0.01 1 29 5 5 GLN HA H 4.10 0.01 1 30 5 5 GLN HB2 H 2.06 0.01 2 31 5 5 GLN HB3 H 2.15 0.01 2 32 5 5 GLN HE21 H 6.69 0.01 2 33 5 5 GLN HE22 H 7.18 0.01 2 34 5 5 GLN HG2 H 2.35 0.01 2 35 5 5 GLN HG3 H 2.35 0.01 2 36 6 6 LEU H H 8.19 0.01 1 37 6 6 LEU HA H 4.10 0.01 1 38 6 6 LEU HB2 H 1.63 0.01 2 39 6 6 LEU HB3 H 1.63 0.01 2 40 6 6 LEU HD1 H 0.90 0.01 2 41 6 6 LEU HD2 H 0.94 0.01 2 42 6 6 LEU HG H 1.63 0.01 1 43 7 7 GLU H H 8.09 0.01 1 44 7 7 GLU HA H 3.90 0.01 1 45 7 7 GLU HB2 H 2.12 0.01 2 46 7 7 GLU HB3 H 2.12 0.01 2 47 7 7 GLU HG2 H 2.39 0.01 2 48 7 7 GLU HG3 H 2.39 0.01 2 49 8 8 GLU H H 7.85 0.01 1 50 8 8 GLU HA H 4.01 0.01 1 51 8 8 GLU HB2 H 2.00 0.01 2 52 8 8 GLU HB3 H 2.07 0.01 2 53 8 8 GLU HG2 H 2.34 0.01 2 54 8 8 GLU HG3 H 2.42 0.01 2 55 9 9 PHE H H 7.77 0.01 1 56 9 9 PHE HA H 4.39 0.01 1 57 9 9 PHE HB2 H 3.15 0.01 2 58 9 9 PHE HB3 H 3.15 0.01 2 59 9 9 PHE HD1 H 7.25 0.01 3 60 9 9 PHE HD2 H 7.25 0.01 3 61 9 9 PHE HE1 H 7.19 0.01 3 62 9 9 PHE HE2 H 7.19 0.01 3 63 10 10 LEU H H 7.69 0.01 1 64 10 10 LEU HA H 4.08 0.01 1 65 10 10 LEU HB2 H 1.76 0.01 2 66 10 10 LEU HB3 H 1.85 0.01 2 67 10 10 LEU HD1 H 0.87 0.01 2 68 10 10 LEU HD2 H 0.87 0.01 2 69 10 10 LEU HG H 1.51 0.01 1 stop_ save_