data_6839 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical shift assignments for PV5 in DPC micelles ; _BMRB_accession_number 6839 _BMRB_flat_file_name bmr6839.str _Entry_type original _Submission_date 2005-09-28 _Accession_date 2005-09-28 _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" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-29 original author . stop_ _Original_release_date 2007-01-29 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 . loop_ _Keyword 'cationic peptide' polyphemusin pv5 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PV5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PV5 $cationic_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state peptide _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cationic_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PV5 _Molecular_mass . _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 2015-01-28 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 BMRB 6608 antimicrobial_peptide 94.74 19 100.00 100.00 3.60e-02 PDB 1X7K "Pv5 Nmr Solution Structure" 94.74 19 100.00 100.00 4.03e-02 PDB 2B5K "Pv5 Nmr Solution Structure In Dpc Micelles" 94.74 20 100.00 100.00 3.98e-02 stop_ 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 Wed Aug 31 12:22:57 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 $cationic_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 $cationic_peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '300mM DPC micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cationic_peptide 2 mM . 'DPC micelles' 300 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Inova 600' _Field_strength 599.8 _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_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 3.95 0.1 pH temperature 313 0.5 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 3.969 0.01 1 2 1 1 ARG HB2 H 1.779 0.01 1 3 1 1 ARG HB3 H 1.779 0.01 1 4 1 1 ARG HG2 H 1.391 0.01 2 5 1 1 ARG HG3 H 1.470 0.01 2 6 1 1 ARG HD2 H 2.953 0.01 1 7 1 1 ARG HD3 H 2.953 0.01 1 8 2 2 ARG H H 8.562 0.01 1 9 2 2 ARG HA H 4.526 0.01 1 10 2 2 ARG HB2 H 1.669 0.01 1 11 2 2 ARG HB3 H 1.669 0.01 1 12 2 2 ARG HG2 H 1.491 0.01 2 13 2 2 ARG HG3 H 1.559 0.01 2 14 2 2 ARG HD2 H 3.072 0.01 1 15 2 2 ARG HD3 H 3.072 0.01 1 16 2 2 ARG HE H 7.148 0.01 1 17 3 3 TRP H H 8.615 0.01 1 18 3 3 TRP HA H 4.710 0.01 1 19 3 3 TRP HB2 H 3.189 0.01 1 20 3 3 TRP HB3 H 3.189 0.01 1 21 3 3 TRP HD1 H 7.214 0.01 1 22 3 3 TRP HE1 H 10.431 0.01 1 23 3 3 TRP HZ2 H 7.378 0.01 1 24 4 4 CYS H H 8.218 0.01 1 25 4 4 CYS HA H 5.353 0.01 1 26 4 4 CYS HB2 H 2.596 0.01 2 27 4 4 CYS HB3 H 2.932 0.01 2 28 5 5 PHE H H 8.562 0.01 1 29 5 5 PHE HA H 4.790 0.01 1 30 5 5 PHE HB2 H 2.948 0.01 1 31 5 5 PHE HB3 H 2.948 0.01 1 32 5 5 PHE HD1 H 7.052 0.01 1 33 5 5 PHE HD2 H 7.052 0.01 1 34 5 5 PHE HE1 H 7.097 0.01 1 35 5 5 PHE HE2 H 7.097 0.01 1 36 6 6 ARG H H 8.312 0.01 1 37 6 6 ARG HA H 5.072 0.01 1 38 6 6 ARG HB2 H 1.681 0.01 1 39 6 6 ARG HB3 H 1.681 0.01 1 40 6 6 ARG HG2 H 1.370 0.01 2 41 6 6 ARG HG3 H 1.495 0.01 2 42 6 6 ARG HD2 H 3.019 0.01 1 43 6 6 ARG HD3 H 3.019 0.01 1 44 6 6 ARG HE H 7.200 0.01 1 45 7 7 VAL H H 8.658 0.01 1 46 7 7 VAL HA H 4.454 0.01 1 47 7 7 VAL HB H 1.939 0.01 1 48 7 7 VAL HG1 H 0.971 0.01 1 49 7 7 VAL HG2 H 0.971 0.01 1 50 8 8 CYS H H 8.578 0.01 1 51 8 8 CYS HA H 5.448 0.01 1 52 8 8 CYS HB2 H 2.579 0.01 2 53 8 8 CYS HB3 H 3.008 0.01 2 54 9 9 TYR H H 8.872 0.01 1 55 9 9 TYR HA H 4.778 0.01 1 56 9 9 TYR HB2 H 2.865 0.01 1 57 9 9 TYR HB3 H 2.865 0.01 1 58 9 9 TYR HD1 H 7.045 0.01 1 59 9 9 TYR HD2 H 7.045 0.01 1 60 9 9 TYR HE1 H 6.768 0.01 1 61 9 9 TYR HE2 H 6.768 0.01 1 62 10 10 ARG H H 9.094 0.01 1 63 10 10 ARG HA H 3.712 0.01 1 64 10 10 ARG HB2 H 1.451 0.01 2 65 10 10 ARG HB3 H 1.860 0.01 2 66 10 10 ARG HG2 H 0.867 0.01 2 67 10 10 ARG HG3 H 1.099 0.01 2 68 10 10 ARG HD2 H 2.955 0.01 1 69 10 10 ARG HD3 H 2.955 0.01 1 70 10 10 ARG HE H 7.174 0.01 1 71 11 11 GLY H H 8.276 0.01 1 72 11 11 GLY HA2 H 3.541 0.01 2 73 11 11 GLY HA3 H 4.009 0.01 2 74 12 12 ARG H H 7.941 0.01 1 75 12 12 ARG HA H 4.382 0.01 1 76 12 12 ARG HB2 H 1.509 0.01 1 77 12 12 ARG HB3 H 1.509 0.01 1 78 12 12 ARG HG2 H 1.277 0.01 2 79 12 12 ARG HG3 H 1.208 0.01 2 80 12 12 ARG HD2 H 2.987 0.01 1 81 12 12 ARG HD3 H 2.987 0.01 1 82 12 12 ARG HE H 7.247 0.01 1 83 13 13 PHE H H 7.624 0.01 1 84 13 13 PHE HA H 4.811 0.01 1 85 13 13 PHE HB2 H 3.175 0.01 2 86 13 13 PHE HB3 H 3.250 0.01 2 87 14 14 CYS H H 8.394 0.01 1 88 14 14 CYS HA H 5.594 0.01 1 89 14 14 CYS HB2 H 2.578 0.01 2 90 14 14 CYS HB3 H 2.964 0.01 2 91 15 15 TYR H H 9.065 0.01 1 92 15 15 TYR HA H 4.691 0.01 1 93 15 15 TYR HB2 H 2.801 0.01 2 94 15 15 TYR HB3 H 2.890 0.01 2 95 15 15 TYR HD1 H 6.953 0.01 1 96 15 15 TYR HD2 H 6.953 0.01 1 97 15 15 TYR HE1 H 6.672 0.01 1 98 15 15 TYR HE2 H 6.672 0.01 1 99 16 16 ARG H H 7.943 0.01 1 100 16 16 ARG HA H 4.947 0.01 1 101 16 16 ARG HB2 H 1.573 0.01 2 102 16 16 ARG HB3 H 1.442 0.01 2 103 16 16 ARG HG2 H 1.280 0.01 2 104 16 16 ARG HG3 H 1.365 0.01 2 105 16 16 ARG HD2 H 2.997 0.01 1 106 16 16 ARG HD3 H 2.997 0.01 1 107 17 17 LYS H H 8.203 0.01 1 108 17 17 LYS HA H 4.406 0.01 1 109 17 17 LYS HB2 H 1.486 0.01 1 110 17 17 LYS HB3 H 1.486 0.01 1 111 18 18 CYS H H 8.558 0.01 1 112 18 18 CYS HA H 5.434 0.01 1 113 18 18 CYS HB2 H 2.787 0.01 2 114 18 18 CYS HB3 H 2.934 0.01 2 115 19 19 AAR H H 8.725 0.01 1 116 19 19 AAR HA H 4.394 0.01 1 117 19 19 AAR HB2 H 1.630 0.01 1 118 19 19 AAR HB3 H 1.630 0.01 1 119 19 19 AAR HG2 H 1.865 0.01 1 120 19 19 AAR HG3 H 1.865 0.01 1 121 19 19 AAR HD2 H 3.152 0.01 1 122 19 19 AAR HD3 H 3.152 0.01 1 123 19 19 AAR HE H 6.881 0.01 1 124 19 19 AAR HT1 H 7.152 0.01 2 125 19 19 AAR HT2 H 7.911 0.01 2 stop_ save_