data_19057 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; brevinin-2-related peptide, an antimicrobial peptide derived from frog skin ; _BMRB_accession_number 19057 _BMRB_flat_file_name bmr19057.str _Entry_type original _Submission_date 2013-02-27 _Accession_date 2013-02-27 _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 Chatterjee Chiradip . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-19 original author . stop_ _Original_release_date 2014-09-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Micelle bound structure and DNA interaction of brevinin-2-related peptide, an antimicrobial peptide derived from frog skin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25044683 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bandyopadhyay Susmita . . 2 Ng 'Boon Yee' Y. . 3 Chong Charmaine . . 4 Lim 'Ming Zhen' Z. . 5 Gill 'Sonia Kiran' K. . 6 Lee 'Ke Hui' H. . 7 Sivaraman J. . . 8 Chatterjee Chiradip . . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_name_full 'Journal of peptide science : an official publication of the European Peptide Society' _Journal_volume 20 _Journal_issue 10 _Journal_ISSN 1099-1387 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 811 _Page_last 821 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name peptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'amino acids' $svensds 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_svensds _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common svensds _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIWDTIKSMGKVFAGKTLQN L ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ILE 3 3 TRP 4 4 ASP 5 5 THR 6 6 ILE 7 7 LYS 8 8 SER 9 9 MET 10 10 GLY 11 11 LYS 12 12 VAL 13 13 PHE 14 14 ALA 15 15 GLY 16 16 LYS 17 17 THR 18 18 LEU 19 19 GLN 20 20 ASN 21 21 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 $svensds 'mink frog' 190274 Eukaryota Metazoa Rana septentrionalis 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 $svensds 'chemical synthesis' . 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 $svensds 2 mM 'natural abundance' SDS 100 mM '[U-100% 2H]' DPC 100 mM '[U-100% 2H]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 400 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1 . M pH 4.5 . pH pressure 1 . atm temperature 298 . 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 water H 1 protons ppm 4.7 internal direct . . . 1.00000 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' 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 'amino acids' _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 ILE H H 8.697 0.003 . 2 2 2 ILE HA H 4.006 0.005 . 3 2 2 ILE HB H 1.905 0.003 . 4 2 2 ILE HG2 H 1.259 0.001 . 5 2 2 ILE HD1 H 0.944 0.002 . 6 3 3 TRP H H 8.219 0.002 . 7 3 3 TRP HA H 4.788 0.003 . 8 3 3 TRP HB2 H 3.293 0.002 . 9 3 3 TRP HB3 H 3.349 0.003 . 10 3 3 TRP HD1 H 7.421 0.002 . 11 3 3 TRP HZ2 H 7.206 0.000 . 12 3 3 TRP HZ3 H 7.158 0.000 . 13 4 4 ASP H H 7.955 0.001 . 14 4 4 ASP HA H 4.094 0.004 . 15 4 4 ASP HB2 H 2.853 0.001 . 16 4 4 ASP HB3 H 2.895 0.003 . 17 5 5 THR H H 7.874 0.002 . 18 5 5 THR HA H 4.364 0.005 . 19 5 5 THR HB H 3.885 0.002 . 20 5 5 THR HG2 H 1.208 0.002 . 21 6 6 ILE H H 8.377 0.002 . 22 6 6 ILE HA H 3.556 0.003 . 23 6 6 ILE HB H 2.005 0.003 . 24 6 6 ILE HG12 H 1.095 0.003 . 25 6 6 ILE HG13 H 1.332 0.002 . 26 6 6 ILE HG2 H 0.929 0.000 . 27 6 6 ILE HD1 H 0.869 0.004 . 28 7 7 LYS H H 8.175 0.003 . 29 7 7 LYS HA H 3.541 0.003 . 30 7 7 LYS HE2 H 3.027 0.000 . 31 7 7 LYS HE3 H 2.976 0.000 . 32 8 8 SER H H 7.624 0.005 . 33 8 8 SER HA H 4.118 0.003 . 34 8 8 SER HB2 H 3.942 0.004 . 35 8 8 SER HB3 H 3.942 0.004 . 36 9 9 MET H H 8.197 0.003 . 37 9 9 MET HA H 4.234 0.003 . 38 9 9 MET HB2 H 2.535 0.001 . 39 9 9 MET HB3 H 2.690 0.002 . 40 9 9 MET HG2 H 1.978 0.005 . 41 9 9 MET HG3 H 2.125 0.007 . 42 10 10 GLY H H 8.752 0.002 . 43 10 10 GLY HA2 H 3.652 0.007 . 44 10 10 GLY HA3 H 3.757 0.003 . 45 11 11 LYS H H 8.052 0.002 . 46 11 11 LYS HA H 3.930 0.006 . 47 11 11 LYS HB2 H 1.949 0.004 . 48 11 11 LYS HB3 H 1.917 0.005 . 49 11 11 LYS HG2 H 1.404 0.003 . 50 11 11 LYS HG3 H 1.531 0.006 . 51 11 11 LYS HD2 H 1.767 0.000 . 52 11 11 LYS HD3 H 1.690 0.008 . 53 11 11 LYS HE2 H 2.935 0.004 . 54 11 11 LYS HE3 H 2.935 0.004 . 55 12 12 VAL H H 7.540 0.003 . 56 12 12 VAL HA H 3.688 0.017 . 57 12 12 VAL HB H 2.171 0.002 . 58 12 12 VAL HG1 H 1.033 0.003 . 59 12 12 VAL HG2 H 0.842 0.006 . 60 13 13 PHE H H 8.221 0.016 . 61 13 13 PHE HA H 4.298 0.025 . 62 13 13 PHE HB2 H 3.182 0.002 . 63 13 13 PHE HB3 H 3.132 0.005 . 64 13 13 PHE HD1 H 7.160 0.002 . 65 13 13 PHE HD2 H 7.160 0.002 . 66 13 13 PHE HE1 H 6.953 0.000 . 67 13 13 PHE HE2 H 6.953 0.000 . 68 14 14 ALA H H 8.668 0.001 . 69 14 14 ALA HA H 3.886 0.010 . 70 14 14 ALA HB H 1.471 0.002 . 71 15 15 GLY H H 8.050 0.004 . 72 15 15 GLY HA2 H 3.781 0.003 . 73 16 16 LYS H H 7.658 0.003 . 74 16 16 LYS HA H 4.047 0.004 . 75 16 16 LYS HB2 H 1.925 0.003 . 76 16 16 LYS HB3 H 1.852 0.004 . 77 16 16 LYS HG2 H 1.376 0.024 . 78 16 16 LYS HD2 H 1.512 0.004 . 79 16 16 LYS HD3 H 1.558 0.083 . 80 16 16 LYS HE2 H 3.129 0.000 . 81 16 16 LYS HE3 H 3.178 0.000 . 82 17 17 THR H H 7.739 0.004 . 83 17 17 THR HA H 3.719 0.004 . 84 17 17 THR HB H 1.880 0.003 . 85 17 17 THR HG2 H 0.797 0.003 . 86 18 18 LEU H H 8.157 0.004 . 87 18 18 LEU HA H 3.990 0.005 . 88 18 18 LEU HB2 H 1.774 0.002 . 89 18 18 LEU HB3 H 1.597 0.003 . 90 18 18 LEU HG H 1.528 0.054 . 91 18 18 LEU HD1 H 0.881 0.005 . 92 18 18 LEU HD2 H 0.798 0.003 . 93 19 19 GLN H H 7.649 0.003 . 94 19 19 GLN HA H 4.118 0.005 . 95 19 19 GLN HB2 H 2.426 0.004 . 96 19 19 GLN HB3 H 2.426 0.004 . 97 19 19 GLN HG2 H 2.098 0.002 . 98 19 19 GLN HG3 H 2.098 0.002 . 99 20 20 ASN H H 7.729 0.001 . 100 20 20 ASN HA H 4.762 0.006 . 101 20 20 ASN HB2 H 2.867 0.004 . 102 20 20 ASN HB3 H 2.663 0.002 . 103 21 21 LEU H H 7.533 0.003 . 104 21 21 LEU HA H 4.378 0.004 . 105 21 21 LEU HB2 H 1.642 0.006 . 106 21 21 LEU HB3 H 1.752 0.011 . 107 21 21 LEU HG H 1.817 0.009 . 108 21 21 LEU HD1 H 0.883 0.000 . 109 21 21 LEU HD2 H 0.800 0.000 . stop_ save_