data_21059 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Trans-PapMA-k ; _BMRB_accession_number 21059 _BMRB_flat_file_name bmr21059.str _Entry_type new _Submission_date 2015-03-12 _Accession_date 2015-03-15 _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 Shin Areum . . 2 Lee Eunjung . . 3 Park Young-Guen . . 4 Bang 'Jeong Kyu' . . 5 Park Yong-Sun . . 6 Shin 'Song Yub' . . 7 Kim Yangmee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 21058 PapMA stop_ _Original_release_date 2015-03-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptoid-Substituted Hybrid Antimicrobial Peptide Derived from Papiliocin and Magainin 2 with Enhanced Bacterial Selectivity and Anti-inflammatory Activity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26053120 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shin Areum . . 2 Lee Eunjung . . 3 Jeon Dasom . . 4 Park Young-Guen . . 5 Bang 'Jeong Kyu' . . 6 Park Yong-Sun . . 7 Shin 'Song Yub' . . 8 Kim Yangmee . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 54 _Journal_issue 25 _Journal_ISSN 0006-2960 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3921 _Page_last 3931 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name trans-PapMA-k _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label trans-PapMA-k $trans-PapMA-k 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_trans-PapMA-k _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common trans-PapMA-k _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; RWKIFKKIXKFLHSAKKFX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 TRP 3 3 LYS 4 4 ILE 5 5 PHE 6 6 LYS 7 7 LYS 8 8 ILE 9 9 UVR 10 10 LYS 11 11 PHE 12 12 LEU 13 13 HIS 14 14 SER 15 15 ALA 16 16 LYS 17 17 LYS 18 18 PHE 19 19 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . 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 $trans-PapMA-k . . . . . . 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 $trans-PapMA-k 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'in 150mM DPC micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $trans-PapMA-k 1 mM 'natural abundance' 'DPC micelles' 150 mM '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % U-2H stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 pH 5.4 . pH pressure 1 . atm temperature 303 . K 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 0.00 internal direct . . . 1.000000000 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 TOCSY' '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 trans-PapMA-k _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 2 2 TRP HA H 4.775 0.004 1 2 2 2 TRP HB2 H 3.292 0.003 . 3 2 2 TRP HB3 H 3.213 0.005 . 4 2 2 TRP HD1 H 7.362 0.002 1 5 2 2 TRP HE1 H 10.666 0.002 1 6 2 2 TRP HE3 H 7.427 0.004 1 7 2 2 TRP HH2 H 7.58 0.003 1 8 2 2 TRP HZ2 H 7.464 0.003 1 9 2 2 TRP HZ3 H 6.922 0.030 1 10 3 3 LYS H H 8.974 0.005 1 11 3 3 LYS HA H 4.22 0.005 1 12 3 3 LYS HB2 H 1.859 0.005 . 13 3 3 LYS HB3 H 1.859 0.005 . 14 3 3 LYS HD2 H 1.729 0.004 . 15 3 3 LYS HD3 H 1.729 0.004 . 16 3 3 LYS HE2 H 2.996 0.000 . 17 3 3 LYS HE3 H 2.996 0.000 . 18 3 3 LYS HG2 H 1.443 0.000 . 19 3 3 LYS HG3 H 1.443 0.000 . 20 4 4 ILE H H 8.057 0.002 1 21 4 4 ILE HA H 3.945 0.003 1 22 4 4 ILE HB H 1.744 0.003 1 23 4 4 ILE HD1 H 0.633 0.003 1 24 4 4 ILE HG12 H 1.28 0.004 . 25 4 4 ILE HG13 H 1.075 0.002 . 26 4 4 ILE HG2 H 0.796 0.005 1 27 5 5 PHE H H 7.671 0.003 1 28 5 5 PHE HA H 4.403 0.002 1 29 5 5 PHE HB2 H 3.306 0.004 . 30 5 5 PHE HB3 H 3.144 0.004 . 31 5 5 PHE HD1 H 7.314 0.004 . 32 5 5 PHE HD2 H 7.314 0.004 . 33 5 5 PHE HE1 H 7.244 0.002 . 34 5 5 PHE HE2 H 7.244 0.002 . 35 5 5 PHE HZ H 7.123 0.006 1 36 6 6 LYS H H 7.912 0.002 1 37 6 6 LYS HA H 4.144 0.003 1 38 6 6 LYS HB2 H 1.922 0.001 . 39 6 6 LYS HB3 H 1.922 0.001 . 40 6 6 LYS HD2 H 1.736 0.001 . 41 6 6 LYS HD3 H 1.736 0.001 . 42 6 6 LYS HE2 H 2.945 0.000 . 43 6 6 LYS HE3 H 2.945 0.000 . 44 6 6 LYS HG2 H 1.558 0.000 . 45 6 6 LYS HG3 H 1.558 0.000 . 46 7 7 LYS H H 7.796 0.002 1 47 7 7 LYS HA H 4.29 0.003 1 48 7 7 LYS HB2 H 1.821 0.003 . 49 7 7 LYS HB3 H 1.821 0.003 . 50 7 7 LYS HD2 H 1.661 0.001 . 51 7 7 LYS HD3 H 1.661 0.001 . 52 7 7 LYS HE2 H 2.933 0.000 . 53 7 7 LYS HE3 H 2.933 0.000 . 54 7 7 LYS HG2 H 1.51 0.000 . 55 7 7 LYS HG3 H 1.51 0.000 . 56 8 8 ILE H H 7.6 0.001 1 57 8 8 ILE HA H 4.272 0.003 1 58 8 8 ILE HB H 2.031 0.004 1 59 8 8 ILE HD1 H 0.89 0.002 1 60 8 8 ILE HG12 H 1.818 0.001 . 61 8 8 ILE HG13 H 1.173 0.002 . 62 8 8 ILE HG2 H 0.972 0.001 1 63 9 9 UVR HA2 H 3.775 0.007 1 64 9 9 UVR HA3 H 3.775 0.007 1 65 9 9 UVR HB2 H 1.815 0.001 . 66 9 9 UVR HB3 H 1.815 0.001 . 67 9 9 UVR HG2 H 1.527 0.001 . 68 9 9 UVR HG3 H 1.527 0.001 . 69 9 9 UVR HD2 H 1.681 0.002 . 70 9 9 UVR HD3 H 1.681 0.002 . 71 9 9 UVR HE2 H 2.965 0.000 . 72 9 9 UVR HE3 H 2.965 0.000 . 73 10 10 LYS H H 7.601 0.002 1 74 10 10 LYS HA H 4.147 0.001 1 75 10 10 LYS HB2 H 1.819 0.003 . 76 10 10 LYS HB3 H 1.819 0.003 . 77 10 10 LYS HD2 H 1.518 0.000 . 78 10 10 LYS HD3 H 1.518 0.000 . 79 10 10 LYS HE2 H 2.941 0.000 . 80 10 10 LYS HE3 H 2.941 0.000 . 81 10 10 LYS HG2 H 1.46 0.003 . 82 10 10 LYS HG3 H 1.46 0.003 . 83 11 11 PHE H H 8.206 0.002 1 84 11 11 PHE HA H 4.508 0.001 1 85 11 11 PHE HB2 H 3.151 0.003 . 86 11 11 PHE HB3 H 3.151 0.003 . 87 11 11 PHE HD1 H 7.216 0.002 . 88 11 11 PHE HD2 H 7.216 0.002 . 89 11 11 PHE HE1 H 7.172 0.003 . 90 11 11 PHE HE2 H 7.172 0.003 . 91 12 12 LEU H H 8.202 0.001 1 92 12 12 LEU HA H 4.044 0.003 1 93 12 12 LEU HB2 H 1.676 0.009 . 94 12 12 LEU HB3 H 1.676 0.009 . 95 12 12 LEU HD1 H 0.878 0.006 . 96 12 12 LEU HD2 H 0.848 0.004 . 97 12 12 LEU HG H 1.502 0.002 1 98 13 13 HIS H H 8.108 0.004 1 99 13 13 HIS HA H 4.402 0.002 1 100 13 13 HIS HB2 H 3.244 0.001 . 101 13 13 HIS HB3 H 3.188 0.001 . 102 13 13 HIS HD2 H 7.13 0.002 1 103 14 14 SER H H 8.006 0.002 1 104 14 14 SER HA H 4.298 0.002 1 105 14 14 SER HB2 H 3.931 0.002 . 106 14 14 SER HB3 H 3.869 0.001 . 107 15 15 ALA H H 8.162 0.005 1 108 15 15 ALA HA H 4.116 0.001 1 109 15 15 ALA HB H 1.341 0.003 1 110 16 16 LYS H H 7.879 0.002 1 111 16 16 LYS HA H 4.052 0.002 1 112 16 16 LYS HB2 H 1.792 0.000 . 113 16 16 LYS HB3 H 1.792 0.000 . 114 16 16 LYS HD2 H 1.464 0.000 . 115 16 16 LYS HD3 H 1.464 0.000 . 116 16 16 LYS HE2 H 2.867 0.003 . 117 16 16 LYS HE3 H 2.867 0.003 . 118 16 16 LYS HG2 H 1.657 0.002 . 119 16 16 LYS HG3 H 1.657 0.002 . 120 17 17 LYS H H 7.766 0.001 1 121 17 17 LYS HA H 4.113 0.002 1 122 17 17 LYS HB2 H 1.655 0.002 . 123 17 17 LYS HB3 H 1.655 0.002 . 124 17 17 LYS HD2 H 1.224 0.008 . 125 17 17 LYS HD3 H 1.224 0.008 . 126 17 17 LYS HE2 H 2.937 0.000 . 127 17 17 LYS HE3 H 2.937 0.000 . 128 17 17 LYS HG2 H 1.343 0.005 . 129 17 17 LYS HG3 H 1.343 0.005 . 130 18 18 PHE H H 7.868 0.002 1 131 18 18 PHE HA H 4.457 0.001 1 132 18 18 PHE HB2 H 3.204 0.003 . 133 18 18 PHE HB3 H 3.01 0.003 . 134 18 18 PHE HD1 H 7.295 0.005 . 135 18 18 PHE HD2 H 7.295 0.005 . 136 18 18 PHE HE1 H 7.045 0.001 . 137 18 18 PHE HE2 H 7.045 0.001 . stop_ save_