data_18913 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; [Aba3,16]BTD-2 ; _BMRB_accession_number 18913 _BMRB_flat_file_name bmr18913.str _Entry_type original _Submission_date 2012-12-20 _Accession_date 2012-12-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Head-to-tail (Arg-Gly) cyclic peptide. Residues 3 and 16 are replaced by alpha-aminobuytyric acid.'' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Conibear Anne C. . 2 Rosengren 'K. Johan' . . 3 Daly Norelle L. . 4 'Troiera Henriques' Sonia . . 5 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 110 "13C chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-24 update BMRB 'update entry citation' 2013-02-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18722 'High resolution NMR solution structure of a symmetrical theta-defensin, BTD-2' 18914 '[Aba3,7,12,16]BTD-2 cyclic peptide' 18931 '[Aba5,7,12,14]BTD-2 cyclic peptide' 18937 '[Aba3,5,7,12,14,16]BTD-2 cyclic peptide' 18938 'BTD-2[3,4] Acyclic analogue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Cyclic Cystine Ladder in -Defensins Is Important for Structure and Stability, but Not Antibacterial Activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23430740 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Conibear Anne C. . 2 Rosengren 'K. Johan' . . 3 Daly Norelle L. . 4 Henriques 'Sonia Troeira' . . 5 Craik David J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10830 _Page_last 10840 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name [Aba3,16]BTD-2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label [Aba3,16]BTD-2_1 $Aba3_16_BTD-2 [Aba3,16]BTD-2_2 $Aba3_16_BTD-2 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_Aba3_16_BTD-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common [Aba3,16]BTD-2 _Molecular_mass 1413.798 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence GVXRCVCRRGVCRCVXRR loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 VAL 3 3 ABA 4 4 ARG 5 5 CYS 6 6 VAL 7 7 CYS 8 8 ARG 9 9 ARG 10 10 GLY 11 11 VAL 12 12 CYS 13 13 ARG 14 14 CYS 15 15 VAL 16 16 ABA 17 17 ARG 18 18 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ABA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOBUTYRIC ACID' _BMRB_code ABA _PDB_code ABA _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HN2 HN2 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OXT OXT O . 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 HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CG HG1 ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING OXT HXT ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide [Aba3,16]BTD-2_1 5 CYS SG [Aba3,16]BTD-2_1 14 CYS SG single disulfide [Aba3,16]BTD-2_1 7 CYS SG [Aba3,16]BTD-2_1 12 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Aba3_16_BTD-2 'Olive baboon' 9555 Eukaryota Metazoa Papio anubis 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 _Details $Aba3_16_BTD-2 'chemical synthesis' . . . . . 'solid phase peptide synthesis' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM, pH 6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Aba3_16_BTD-2 0.5 mM 'natural abundance' DSS 10 ug 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM, pH 5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Aba3_16_BTD-2 0.5 mM 'natural abundance' DSS 10 ug 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . http://www.ccpn.ac.uk/software/analysis stop_ loop_ _Task 'data analysis' 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_ECOSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 5 . pH pressure 1 . atm 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 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 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-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name [Aba3,16]BTD-2_1 _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 GLY HA2 H 4.141 0.01 1 2 1 1 GLY HA3 H 3.542 0.01 1 3 1 1 GLY H H 8.472 0.01 1 4 1 1 GLY CA C 45.236 0.01 1 5 2 2 VAL H H 7.712 0.01 1 6 2 2 VAL HA H 4.242 0.01 1 7 2 2 VAL HB H 2.067 0.01 1 8 2 2 VAL HG1 H 0.916 0.01 1 9 2 2 VAL HG2 H 0.916 0.01 1 10 2 2 VAL CA C 61.551 0.01 1 11 2 2 VAL CB C 33.964 0.01 1 12 2 2 VAL CG1 C 20.404 0.01 1 13 2 2 VAL CG2 C 20.404 0.01 1 14 3 3 ABA CA C 57.586 0.01 1 15 3 3 ABA CB C 27.598 0.01 1 16 3 3 ABA H H 8.882 0.01 1 17 3 3 ABA HA H 4.626 0.01 1 18 3 3 ABA HB2 H 1.652 0.01 1 19 3 3 ABA HB3 H 1.733 0.01 1 20 3 3 ABA HG1 H 0.812 0.01 1 21 3 3 ABA HG2 H 0.812 0.01 1 22 3 3 ABA HG3 H 0.812 0.01 1 23 4 4 ARG H H 8.683 0.01 1 24 4 4 ARG HA H 4.718 0.01 1 25 4 4 ARG HB2 H 1.806 0.01 1 26 4 4 ARG HB3 H 1.806 0.01 1 27 4 4 ARG HG2 H 1.652 0.01 1 28 4 4 ARG HG3 H 1.542 0.01 1 29 4 4 ARG HD2 H 3.214 0.01 1 30 4 4 ARG HD3 H 3.214 0.01 1 31 4 4 ARG HE H 7.191 0.01 1 32 4 4 ARG CA C 54.793 0.01 1 33 4 4 ARG CB C 32.435 0.01 1 34 4 4 ARG CG C 27.236 0.01 1 35 4 4 ARG CD C 43.220 0.01 1 36 5 5 CYS H H 9.120 0.01 1 37 5 5 CYS HA H 5.532 0.01 1 38 5 5 CYS HB2 H 2.607 0.01 1 39 5 5 CYS HB3 H 3.098 0.01 1 40 5 5 CYS CA C 55.481 0.01 1 41 5 5 CYS CB C 48.134 0.01 1 42 6 6 VAL H H 8.677 0.01 1 43 6 6 VAL HA H 4.325 0.01 1 44 6 6 VAL HB H 2.020 0.01 1 45 6 6 VAL HG1 H 0.922 0.01 1 46 6 6 VAL HG2 H 0.922 0.01 1 47 6 6 VAL CA C 61.727 0.01 1 48 6 6 VAL CB C 35.451 0.01 1 49 6 6 VAL CG1 C 20.956 0.01 1 50 6 6 VAL CG2 C 20.956 0.01 1 51 7 7 CYS H H 9.146 0.01 1 52 7 7 CYS HA H 5.592 0.01 1 53 7 7 CYS HB2 H 2.644 0.01 1 54 7 7 CYS HB3 H 3.118 0.01 1 55 7 7 CYS CA C 55.361 0.01 1 56 7 7 CYS CB C 48.167 0.01 1 57 8 8 ARG H H 8.689 0.01 1 58 8 8 ARG HA H 4.516 0.01 1 59 8 8 ARG HB2 H 1.791 0.01 1 60 8 8 ARG HB3 H 1.791 0.01 1 61 8 8 ARG HG2 H 1.637 0.01 1 62 8 8 ARG HG3 H 1.535 0.01 1 63 8 8 ARG HD2 H 3.209 0.01 1 64 8 8 ARG HD3 H 3.209 0.01 1 65 8 8 ARG HE H 7.226 0.01 1 66 8 8 ARG CA C 55.523 0.01 1 67 8 8 ARG CB C 32.786 0.01 1 68 8 8 ARG CG C 27.351 0.01 1 69 8 8 ARG CD C 43.191 0.01 1 70 9 9 ARG H H 9.577 0.01 1 71 9 9 ARG HA H 3.915 0.01 1 72 9 9 ARG HB2 H 1.823 0.01 1 73 9 9 ARG HB3 H 2.063 0.01 1 74 9 9 ARG HG2 H 1.631 0.01 1 75 9 9 ARG HG3 H 1.631 0.01 1 76 9 9 ARG HD2 H 3.228 0.01 1 77 9 9 ARG HD3 H 3.228 0.01 1 78 9 9 ARG HE H 7.228 0.01 1 79 9 9 ARG CA C 56.921 0.01 1 80 9 9 ARG CB C 28.128 0.01 1 81 9 9 ARG CG C 27.775 0.01 1 82 9 9 ARG CD C 43.321 0.01 1 83 10 10 GLY H H 8.683 0.01 1 84 10 10 GLY HA2 H 4.176 0.01 1 85 10 10 GLY HA3 H 3.605 0.01 1 86 10 10 GLY CA C 45.228 0.01 1 87 11 11 VAL H H 7.809 0.01 1 88 11 11 VAL HA H 4.277 0.01 1 89 11 11 VAL HB H 2.140 0.01 1 90 11 11 VAL HG1 H 0.940 0.01 1 91 11 11 VAL HG2 H 0.940 0.01 1 92 11 11 VAL CA C 61.819 0.01 1 93 11 11 VAL CB C 33.352 0.01 1 94 11 11 VAL CG1 C 20.680 0.01 1 95 11 11 VAL CG2 C 20.680 0.01 1 96 12 12 CYS H H 9.112 0.01 1 97 12 12 CYS HA H 5.429 0.01 1 98 12 12 CYS HB2 H 2.626 0.01 1 99 12 12 CYS HB3 H 3.026 0.01 1 100 12 12 CYS CA C 55.373 0.01 1 101 12 12 CYS CB C 46.895 0.01 1 102 13 13 ARG H H 8.718 0.01 1 103 13 13 ARG HA H 4.670 0.01 1 104 13 13 ARG HB2 H 1.833 0.01 1 105 13 13 ARG HB3 H 1.833 0.01 1 106 13 13 ARG HG2 H 1.665 0.01 1 107 13 13 ARG HG3 H 1.572 0.01 1 108 13 13 ARG HD2 H 3.213 0.01 1 109 13 13 ARG HD3 H 3.213 0.01 1 110 13 13 ARG HE H 7.194 0.01 1 111 13 13 ARG CA C 55.079 0.01 1 112 13 13 ARG CB C 32.285 0.01 1 113 13 13 ARG CG C 27.259 0.01 1 114 13 13 ARG CD C 43.307 0.01 1 115 14 14 CYS H H 9.138 0.01 1 116 14 14 CYS HA H 5.559 0.01 1 117 14 14 CYS HB2 H 2.613 0.01 1 118 14 14 CYS HB3 H 3.056 0.01 1 119 14 14 CYS CA C 55.526 0.01 1 120 14 14 CYS CB C 47.597 0.01 1 121 15 15 VAL H H 8.673 0.01 1 122 15 15 VAL HA H 4.365 0.01 1 123 15 15 VAL HB H 2.026 0.01 1 124 15 15 VAL HG1 H 0.954 0.01 1 125 15 15 VAL HG2 H 0.954 0.01 1 126 15 15 VAL CA C 60.791 0.01 1 127 15 15 VAL CB C 34.371 0.01 1 128 15 15 VAL CG1 C 20.696 0.01 1 129 15 15 VAL CG2 C 20.696 0.01 1 130 16 16 ABA CA C 56.866 0.01 1 131 16 16 ABA CB C 27.742 0.01 1 132 16 16 ABA H H 8.799 0.01 1 133 16 16 ABA HA H 4.839 0.01 1 134 16 16 ABA HB2 H 1.563 0.01 1 135 16 16 ABA HB3 H 1.675 0.01 1 136 16 16 ABA HG1 H 0.694 0.01 1 137 16 16 ABA HG2 H 0.694 0.01 1 138 16 16 ABA HG3 H 0.694 0.01 1 139 17 17 ARG H H 8.490 0.01 1 140 17 17 ARG HA H 4.597 0.01 1 141 17 17 ARG HB2 H 1.763 0.01 1 142 17 17 ARG HB3 H 1.763 0.01 1 143 17 17 ARG HG2 H 1.648 0.01 1 144 17 17 ARG HG3 H 1.521 0.01 1 145 17 17 ARG HD2 H 3.217 0.01 1 146 17 17 ARG HD3 H 3.217 0.01 1 147 17 17 ARG HE H 7.248 0.01 1 148 17 17 ARG CA C 55.068 0.01 1 149 17 17 ARG CB C 32.535 0.01 1 150 17 17 ARG CG C 27.332 0.01 1 151 17 17 ARG CD C 43.191 0.01 1 152 18 18 ARG H H 9.576 0.01 1 153 18 18 ARG HA H 3.918 0.01 1 154 18 18 ARG HB2 H 1.831 0.01 1 155 18 18 ARG HB3 H 2.074 0.01 1 156 18 18 ARG HG2 H 1.629 0.01 1 157 18 18 ARG HG3 H 1.629 0.01 1 158 18 18 ARG HD2 H 3.234 0.01 1 159 18 18 ARG HD3 H 3.234 0.01 1 160 18 18 ARG HE H 7.229 0.01 1 161 18 18 ARG CA C 56.907 0.01 1 162 18 18 ARG CB C 28.128 0.01 1 163 18 18 ARG CG C 27.731 0.01 1 164 18 18 ARG CD C 43.307 0.01 1 stop_ save_