data_4799 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Human Immunodeficiency Virus Type 1 Vpr (13-33) Peptide in Micells ; _BMRB_accession_number 4799 _BMRB_flat_file_name bmr4799.str _Entry_type original _Submission_date 2000-08-03 _Accession_date 2000-08-03 _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 Engler Andrea . . 2 Stangler Thomas . . 3 Willbold Dieter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2000-12-29 original author . stop_ _Original_release_date 2015-04-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Human Immunodeficiency Virus Type 1 Vpr (13-33) Peptide in Micells ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Engler Andrea . . 2 Stangler Thomas . . 3 Willbold Dieter . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword DPC HIV-1 Vpr micells 'peptide solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_Vpr _Saveframe_category molecular_system _Mol_system_name 'HIV-1 Vpr (13-33)' _Abbreviation_common Vpr _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Vpr(13-33) $Vpr_(13-33) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Vpr_(13-33) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HIV-1 Vpr (13-33)' _Abbreviation_common 'Vpr (13-33)' _Molecular_mass 2527.4 _Mol_thiol_state 'not present' _Details ; N-terminal acetylated (X in sequence) C-terminal amidated (X in sequence) ; ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; XEPYNEWTLELLEELKSEAV RHX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 13 ACE 2 13 GLU 3 14 PRO 4 15 TYR 5 16 ASN 6 17 GLU 7 18 TRP 8 19 THR 9 20 LEU 10 21 GLU 11 22 LEU 12 23 LEU 13 24 GLU 14 25 GLU 15 26 LEU 16 27 LYS 17 28 SER 18 29 GLU 19 30 ALA 20 31 VAL 21 32 ARG 22 33 HIS 23 33 NH2 stop_ _Sequence_homology_query_date 2007-10-08 _Sequence_homology_query_revised_last_date 2007-07-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value EMBL CAB05073.1 'vpr [Human immunodeficiency virus 1]' 21.88 96 100 100 0.006 EMBL CAB92789.1 'VPR protein [Human immunodeficiencyvirus 1]' 21.88 96 100 100 0.006 EMBL CAB98171.1 'VPR protein [Human immunodeficiencyvirus 1]' 21.88 96 100 100 0.006 EMBL CAD48450.1 'vpr protein [Human immunodeficiencyvirus 1]' 21.88 96 100 100 0.006 EMBL CAD58637.1 'vpr protein [Human immunodeficiencyvirus 1]' 21.88 96 100 100 0.006 GenBank ABQ63158.1 'vpr protein [Human immunodeficiencyvirus 1]' 21.88 96 100 100 0.006 GenBank ABQ63179.1 'vpr protein [Human immunodeficiencyvirus 1]' 21.88 96 100 100 0.006 GenBank ABQ63181.1 'vpr protein [Human immunodeficiencyvirus 1]' 21.88 96 100 100 0.006 GenBank ABR45910.1 'vpr protein [Human immunodeficiencyvirus 1]' 21.88 96 100 100 0.006 GenBank ABQ63206.1 'vpr protein [Human immunodeficiencyvirus 1]' 21.65 97 100 100 0.006 stop_ 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_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 12:20:53 2011 ; 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 _Details $Vpr_(13-33) 'AIDS virus' 11676 . . . . 'BRU isolate' 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 _Vendor_name $Vpr_(13-33) vendor . . . . . INTERACTIVA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Vpr_(13-33) 2.2 mM . DPC 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 5.3 loop_ _Task 'data collection' stop_ _Details . save_ save_NDee _Saveframe_category software _Name NDee _Version . loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'DQF COSY' _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'DQF COSY' TOCSY NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Vpr(13-33) _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 ACE H1 H 1.978 . 1 2 . 1 ACE H2 H 1.978 . 1 3 . 1 ACE H3 H 1.978 . 1 4 . 2 GLU H H 8.259 . 1 5 . 2 GLU HA H 4.516 . 1 6 . 2 GLU HB2 H 1.817 . 2 7 . 2 GLU HB3 H 1.696 . 2 8 . 2 GLU HG2 H 2.430 . 1 9 . 2 GLU HG3 H 2.430 . 1 10 . 3 PRO HA H 4.412 . 1 11 . 3 PRO HB2 H 2.071 . 2 12 . 3 PRO HB3 H 1.799 . 2 13 . 3 PRO HG2 H 1.921 . 2 14 . 3 PRO HG3 H 1.678 . 2 15 . 3 PRO HD2 H 3.679 . 1 16 . 3 PRO HD3 H 3.679 . 1 17 . 4 TYR H H 7.890 . 1 18 . 4 TYR HA H 4.299 . 1 19 . 4 TYR HB2 H 2.989 . 2 20 . 4 TYR HB3 H 2.888 . 2 21 . 4 TYR HD1 H 7.043 . 1 22 . 4 TYR HD2 H 7.043 . 1 23 . 4 TYR HE1 H 6.772 . 1 24 . 4 TYR HE2 H 6.772 . 1 25 . 5 ASN H H 8.587 . 1 26 . 5 ASN HA H 4.478 . 1 27 . 5 ASN HB2 H 2.876 . 2 28 . 5 ASN HB3 H 2.791 . 2 29 . 5 ASN HD21 H 6.876 . 2 30 . 5 ASN HD22 H 7.826 . 2 31 . 6 GLU H H 8.185 . 1 32 . 6 GLU HA H 4.128 . 1 33 . 6 GLU HB2 H 2.065 . 1 34 . 6 GLU HB3 H 2.065 . 1 35 . 6 GLU HG2 H 2.405 . 1 36 . 6 GLU HG3 H 2.405 . 1 37 . 7 TRP H H 8.328 . 1 38 . 7 TRP HA H 4.424 . 1 39 . 7 TRP HB2 H 3.363 . 2 40 . 7 TRP HB3 H 3.254 . 2 41 . 7 TRP HD1 H 7.285 . 1 42 . 7 TRP HE1 H 10.622 . 1 43 . 7 TRP HE3 H 7.459 . 1 44 . 7 TRP HZ2 H 7.445 . 1 45 . 7 TRP HZ3 H 6.937 . 1 46 . 7 TRP HH2 H 7.05 . 1 47 . 8 THR H H 7.952 . 1 48 . 8 THR HA H 3.699 . 1 49 . 8 THR HB H 4.195 . 1 50 . 8 THR HG2 H 1.066 . 1 51 . 9 LEU H H 8.113 . 1 52 . 9 LEU HA H 4.001 . 1 53 . 9 LEU HB2 H 1.754 . 1 54 . 9 LEU HB3 H 1.754 . 1 55 . 9 LEU HG H 1.694 . 1 56 . 9 LEU HD1 H 0.859 . 2 57 . 9 LEU HD2 H 0.91 . 2 58 . 10 GLU H H 8.107 . 1 59 . 10 GLU HA H 4.032 . 1 60 . 10 GLU HB2 H 2.406 . 2 61 . 10 GLU HB3 H 2.062 . 2 62 . 10 GLU HG2 H 2.622 . 1 63 . 10 GLU HG3 H 2.622 . 1 64 . 11 LEU H H 8.121 . 1 65 . 11 LEU HA H 4.003 . 1 66 . 11 LEU HB2 H 1.8 . 1 67 . 11 LEU HB3 H 1.8 . 1 68 . 11 LEU HG H 1.554 . 1 69 . 11 LEU HD1 H 0.836 . 2 70 . 11 LEU HD2 H 0.787 . 2 71 . 12 LEU H H 8.253 . 1 72 . 12 LEU HA H 3.952 . 1 73 . 12 LEU HB2 H 1.915 . 1 74 . 12 LEU HB3 H 1.872 . 1 75 . 12 LEU HG H 1.565 . 1 76 . 12 LEU HD1 H 0.844 . 1 77 . 12 LEU HD2 H 0.844 . 1 78 . 13 GLU H H 8.336 . 1 79 . 13 GLU HA H 4.026 . 1 80 . 13 GLU HB2 H 2.243 . 2 81 . 13 GLU HB3 H 2.137 . 2 82 . 13 GLU HG2 H 2.559 . 1 83 . 13 GLU HG3 H 2.559 . 1 84 . 14 GLU H H 8.159 . 1 85 . 14 GLU HA H 4.225 . 1 86 . 14 GLU HB2 H 2.153 . 1 87 . 14 GLU HB3 H 2.153 . 1 88 . 14 GLU HG2 H 2.475 . 2 89 . 14 GLU HG3 H 2.306 . 2 90 . 15 LEU H H 8.504 . 1 91 . 15 LEU HA H 3.963 . 1 92 . 15 LEU HB2 H 1.562 . 1 93 . 15 LEU HB3 H 1.562 . 1 94 . 15 LEU HG H 1.862 . 1 95 . 15 LEU HD1 H 0.842 . 2 96 . 15 LEU HD2 H 0.812 . 2 97 . 16 LYS H H 8.415 . 1 98 . 16 LYS HA H 3.839 . 1 99 . 16 LYS HB2 H 2.005 . 2 100 . 16 LYS HB3 H 1.857 . 2 101 . 16 LYS HG2 H 1.496 . 2 102 . 16 LYS HG3 H 1.403 . 2 103 . 16 LYS HD2 H 1.693 . 1 104 . 16 LYS HD3 H 1.693 . 1 105 . 16 LYS HE2 H 2.867 . 1 106 . 16 LYS HE3 H 2.867 . 1 107 . 16 LYS HZ H 7.160 . 1 108 . 17 SER H H 8.032 . 1 109 . 17 SER HA H 4.201 . 1 110 . 17 SER HB2 H 4.038 . 2 111 . 17 SER HB3 H 4.012 . 2 112 . 18 GLU H H 8.113 . 1 113 . 18 GLU HA H 4.271 . 1 114 . 18 GLU HB2 H 2.209 . 2 115 . 18 GLU HB3 H 2.118 . 2 116 . 18 GLU HG2 H 2.645 . 2 117 . 18 GLU HG3 H 2.305 . 2 118 . 19 ALA H H 8.355 . 1 119 . 19 ALA HA H 4.057 . 1 120 . 19 ALA HB H 1.498 . 1 121 . 20 VAL H H 8.051 . 1 122 . 20 VAL HA H 3.775 . 1 123 . 20 VAL HB H 2.192 . 1 124 . 20 VAL HG1 H 1.071 . 2 125 . 20 VAL HG2 H 0.952 . 2 126 . 21 ARG H H 7.742 . 1 127 . 21 ARG HA H 4.090 . 1 128 . 21 ARG HB2 H 1.782 . 2 129 . 21 ARG HB3 H 1.673 . 2 130 . 21 ARG HG2 H 1.591 . 2 131 . 21 ARG HG3 H 1.454 . 2 132 . 21 ARG HD2 H 3.128 . 1 133 . 21 ARG HD3 H 3.128 . 1 134 . 21 ARG HE H 7.120 . 1 135 . 22 HIS H H 7.933 . 1 136 . 22 HIS HA H 4.564 . 1 137 . 22 HIS HB2 H 3.396 . 2 138 . 22 HIS HB3 H 3.054 . 2 139 . 22 HIS HD2 H 7.614 . 1 140 . 22 HIS HE1 H 8.753 . 1 141 . 23 NH2 HN1 H 7.328 . 2 142 . 23 NH2 HN2 H 7.182 . 2 stop_ save_