data_6608 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Proton assignments for PV5 ; _BMRB_accession_number 6608 _BMRB_flat_file_name bmr6608.str _Entry_type original _Submission_date 2005-04-25 _Accession_date 2005-04-25 _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 Powers Jon-Paul S. . 2 Tan Anmin . . 3 Ramamoorthy Ayyalusamy . . 4 Hancock Robert E.W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-22 original author . stop_ _Original_release_date 2005-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and interaction of the antimicrobial polyphemusins with lipid membranes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16300399 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Powers Jon-Paul S. . 2 Tan Anmin . . 3 Ramamoorthy Ayyalusamy . . 4 Hancock Robert E.W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15504 _Page_last 15513 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PV5 solution structure' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PV5 $antimicrobial_peptide stop_ _System_molecular_weight 2608 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function SYNTHETIC stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_antimicrobial_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PV5 _Molecular_mass 2608 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence RRWCFRVCYRGRFCYRKCX loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 TRP 4 CYS 5 PHE 6 ARG 7 VAL 8 CYS 9 TYR 10 ARG 11 GLY 12 ARG 13 PHE 14 CYS 15 TYR 16 ARG 17 LYS 18 CYS 19 AAR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AAR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common ARGININEAMIDE _BMRB_code . _PDB_code AAR _Standard_residue_derivative . _Molecular_mass 174.224 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 10:52:02 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? C C C . 0 . ? O O O . 0 . ? NT NT N . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE HE H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HNT1 HNT1 H . 0 . ? HNT2 HNT2 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? SING CZ NH1 ? ? DOUB CZ NH2 ? ? SING NH1 HH11 ? ? SING NH1 HH12 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? DOUB C O ? ? SING C NT ? ? SING NT HNT1 ? ? SING NT HNT2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $antimicrobial_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 $antimicrobial_peptide '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 $antimicrobial_peptide 2 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 3.8 0.2 pH pressure 1 0.2 atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PV5 _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 ARG HA H 4.004 0.005 . 2 1 1 ARG HB2 H 1.828 0.005 1 3 1 1 ARG HB3 H 1.828 0.005 1 4 1 1 ARG HG2 H 1.447 0.005 1 5 1 1 ARG HG3 H 1.447 0.005 1 6 1 1 ARG HD2 H 3.019 0.005 1 7 1 1 ARG HD3 H 3.019 0.005 1 8 1 1 ARG HE H 6.883 0.005 . 9 2 2 ARG H H 8.688 0.005 . 10 2 2 ARG HA H 4.642 0.005 . 11 2 2 ARG HB2 H 1.704 0.005 1 12 2 2 ARG HB3 H 1.704 0.005 1 13 2 2 ARG HG2 H 1.541 0.005 2 14 2 2 ARG HG3 H 1.593 0.005 2 15 2 2 ARG HD2 H 3.112 0.005 1 16 2 2 ARG HD3 H 3.112 0.005 1 17 2 2 ARG HE H 7.112 0.005 . 18 3 3 TRP H H 8.787 0.005 . 19 3 3 TRP HA H 4.852 0.005 . 20 3 3 TRP HB2 H 3.217 0.005 2 21 3 3 TRP HB3 H 3.297 0.005 2 22 3 3 TRP HD1 H 7.214 0.005 . 23 3 3 TRP HE1 H 10.092 0.005 . 24 3 3 TRP HZ2 H 7.405 0.005 . 25 3 3 TRP HH2 H 7.132 0.005 . 26 4 4 CYS H H 8.324 0.005 . 27 4 4 CYS HA H 5.464 0.005 . 28 4 4 CYS HB2 H 2.550 0.005 . 29 4 4 CYS HB3 H 2.958 0.005 . 30 5 5 PHE H H 8.752 0.005 . 31 5 5 PHE HA H 4.763 0.005 . 32 5 5 PHE HB2 H 2.946 0.005 2 33 5 5 PHE HB3 H 3.017 0.005 2 34 5 5 PHE HD1 H 6.876 0.005 1 35 5 5 PHE HD2 H 6.876 0.005 1 36 5 5 PHE HE1 H 7.078 0.005 1 37 5 5 PHE HE2 H 7.078 0.005 1 38 5 5 PHE HZ H 7.620 0.005 . 39 6 6 ARG H H 8.572 0.005 . 40 6 6 ARG HA H 4.722 0.005 . 41 6 6 ARG HD2 H 3.075 0.005 1 42 6 6 ARG HD3 H 3.075 0.005 1 43 7 7 VAL H H 8.812 0.005 . 44 7 7 VAL HA H 4.159 0.005 . 45 7 7 VAL HB H 1.368 0.005 . 46 7 7 VAL HG1 H 0.740 0.005 2 47 7 7 VAL HG2 H 0.765 0.005 2 48 8 8 CYS H H 8.532 0.005 . 49 8 8 CYS HA H 5.088 0.005 . 50 8 8 CYS HB2 H 2.759 0.005 . 51 8 8 CYS HB3 H 2.923 0.005 . 52 9 9 TYR H H 8.915 0.005 . 53 9 9 TYR HA H 4.760 0.005 . 54 9 9 TYR HB2 H 2.971 0.005 2 55 9 9 TYR HB3 H 3.073 0.005 2 56 9 9 TYR HD1 H 7.177 0.005 1 57 9 9 TYR HD2 H 7.177 0.005 1 58 9 9 TYR HE1 H 6.824 0.005 1 59 9 9 TYR HE2 H 6.824 0.005 1 60 10 10 ARG H H 8.930 0.005 . 61 10 10 ARG HA H 3.898 0.005 . 62 10 10 ARG HB2 H 1.733 0.005 2 63 10 10 ARG HB3 H 1.887 0.005 2 64 10 10 ARG HG2 H 1.264 0.005 2 65 10 10 ARG HG3 H 1.382 0.005 2 66 10 10 ARG HD2 H 3.104 0.005 1 67 10 10 ARG HD3 H 3.104 0.005 1 68 10 10 ARG HE H 7.088 0.005 . 69 11 11 GLY H H 8.500 0.005 . 70 11 11 GLY HA2 H 3.596 0.005 2 71 11 11 GLY HA3 H 4.118 0.005 2 72 12 12 ARG H H 7.941 0.005 . 73 12 12 ARG HA H 4.474 0.005 . 74 12 12 ARG HB2 H 1.605 0.005 1 75 12 12 ARG HB3 H 1.605 0.005 1 76 12 12 ARG HG2 H 1.388 0.005 1 77 12 12 ARG HG3 H 1.388 0.005 1 78 12 12 ARG HD2 H 3.052 0.005 1 79 12 12 ARG HD3 H 3.052 0.005 1 80 12 12 ARG HE H 7.049 0.005 . 81 13 13 PHE H H 8.042 0.005 . 82 13 13 PHE HA H 4.702 0.005 . 83 13 13 PHE HB2 H 3.218 0.005 1 84 13 13 PHE HB3 H 3.218 0.005 1 85 13 13 PHE HD1 H 7.289 0.005 1 86 13 13 PHE HD2 H 7.289 0.005 1 87 13 13 PHE HE1 H 7.341 0.005 1 88 13 13 PHE HE2 H 7.341 0.005 1 89 14 14 CYS H H 8.442 0.005 . 90 14 14 CYS HA H 5.534 0.005 . 91 14 14 CYS HB2 H 2.581 0.005 2 92 14 14 CYS HB3 H 3.029 0.005 2 93 15 15 TYR H H 9.085 0.005 . 94 15 15 TYR HA H 4.829 0.005 . 95 15 15 TYR HB2 H 2.971 0.005 2 96 15 15 TYR HB3 H 3.052 0.005 2 97 15 15 TYR HD1 H 7.017 0.005 1 98 15 15 TYR HD2 H 7.017 0.005 1 99 15 15 TYR HE1 H 6.679 0.005 1 100 15 15 TYR HE2 H 6.679 0.005 1 101 16 16 ARG H H 8.557 0.005 . 102 16 16 ARG HA H 4.708 0.005 . 103 17 17 LYS H H 8.712 0.005 . 104 17 17 LYS HA H 4.489 0.005 . 105 17 17 LYS HB2 H 1.299 0.005 2 106 17 17 LYS HB3 H 1.402 0.005 2 107 18 18 CYS H H 8.630 0.005 . 108 18 18 CYS HA H 5.406 0.005 . 109 18 18 CYS HB2 H 2.783 0.005 2 110 18 18 CYS HB3 H 2.936 0.005 2 111 19 19 AAR H H 8.871 0.005 . 112 19 19 AAR HA H 4.509 0.005 . 113 19 19 AAR HB2 H 1.771 0.005 2 114 19 19 AAR HB3 H 1.933 0.005 2 115 19 19 AAR HG2 H 1.730 0.005 1 116 19 19 AAR HG3 H 1.730 0.005 1 117 19 19 AAR HD2 H 3.194 0.005 1 118 19 19 AAR HD3 H 3.194 0.005 1 119 19 19 AAR HE H 7.189 0.005 . 120 19 19 AAR HT1 H 7.304 0.005 1 121 19 19 AAR HT2 H 7.827 0.005 1 stop_ save_