data_30620 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of cyclic tachyplesin II ; _BMRB_accession_number 30620 _BMRB_flat_file_name bmr30620.str _Entry_type original _Submission_date 2019-06-26 _Accession_date 2019-06-26 _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 Harvey P. J. . 2 'Troeira Henriques' S. . . 3 Vernen F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 "13C chemical shifts" 44 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-05 original BMRB . stop_ _Original_release_date 2019-08-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of Tachyplesin Peptides and Their Cyclized Analogues to Improve Antimicrobial and Anticancer Properties ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31455019 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vernen Felicitas . . 2 Harvey Peta J. . 3 Dias Susana A. . 4 Veiga 'Ana Salome' S. . 5 Huang Yen-Hua H. . 6 Craik David J. . 7 Lawrence Nicole . . 8 'Troeira Henriques' Sonia . . stop_ _Journal_abbreviation 'Int. J. Mol. Sci.' _Journal_name_full 'International journal of molecular sciences' _Journal_volume 20 _Journal_issue 17 _Journal_ISSN 1422-0067 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E4184 _Page_last E4184 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Tachyplesin-2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2331.858 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; RWCFRVCYRGICYRKCRG ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 TRP 3 CYS 4 PHE 5 ARG 6 VAL 7 CYS 8 TYR 9 ARG 10 GLY 11 ILE 12 CYS 13 TYR 14 ARG 15 LYS 16 CYS 17 ARG 18 GLY 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 $entity_1 'Japanese horseshoe crab' 6853 Eukaryota Metazoa Tachypleus tridentatus 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'lyophilized powder' _Details '1.0 mg/mL cyclic tachyplesin II, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'lyophilized powder' _Details '1.0 mg/mL cyclic tachyplesin II, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.6.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . 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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _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_E.COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D E.COSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D E.COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 ARG HA H 4.229 0.001 1 2 1 1 ARG HB2 H 1.759 0.007 2 3 1 1 ARG HB3 H 1.565 0.005 2 4 1 1 ARG HG2 H 1.395 0.001 2 5 1 1 ARG HG3 H 1.262 0.010 2 6 1 1 ARG HD2 H 3.061 0.004 2 7 1 1 ARG HD3 H 3.061 0.004 2 8 1 1 ARG CA C 56.338 0.000 1 9 1 1 ARG CB C 29.891 0.002 1 10 1 1 ARG CD C 43.459 0.000 1 11 2 2 TRP H H 7.860 0.003 1 12 2 2 TRP HA H 4.945 0.004 1 13 2 2 TRP HB2 H 3.521 0.006 2 14 2 2 TRP HB3 H 3.298 0.003 2 15 2 2 TRP HD1 H 7.348 0.001 1 16 2 2 TRP HE1 H 10.125 0.001 1 17 2 2 TRP HZ2 H 7.427 0.000 1 18 2 2 TRP CA C 56.442 0.000 1 19 2 2 TRP CB C 29.959 0.000 1 20 2 2 TRP N N 122.427 0.000 1 21 3 3 CYS H H 8.373 0.004 1 22 3 3 CYS HA H 5.448 0.003 1 23 3 3 CYS HB2 H 2.945 0.001 2 24 3 3 CYS HB3 H 2.490 0.004 2 25 3 3 CYS CA C 55.362 0.000 1 26 3 3 CYS CB C 48.126 0.050 1 27 3 3 CYS N N 123.391 0.000 1 28 4 4 PHE H H 8.776 0.002 1 29 4 4 PHE HA H 4.806 0.000 1 30 4 4 PHE HB2 H 2.964 0.002 2 31 4 4 PHE HB3 H 2.964 0.002 2 32 4 4 PHE HD1 H 6.736 0.002 3 33 4 4 PHE HD2 H 6.736 0.002 3 34 4 4 PHE HE1 H 7.075 0.001 3 35 4 4 PHE HE2 H 7.075 0.001 3 36 4 4 PHE CB C 40.774 0.000 1 37 4 4 PHE N N 120.041 0.000 1 38 5 5 ARG H H 8.583 0.001 1 39 5 5 ARG HA H 4.933 0.004 1 40 5 5 ARG HB2 H 1.725 0.004 2 41 5 5 ARG HB3 H 1.645 0.005 2 42 5 5 ARG HG2 H 1.501 0.002 2 43 5 5 ARG HG3 H 1.423 0.000 2 44 5 5 ARG HD2 H 3.111 0.003 2 45 5 5 ARG HD3 H 3.111 0.003 2 46 5 5 ARG CA C 55.267 0.000 1 47 5 5 ARG CB C 32.163 0.013 1 48 5 5 ARG CG C 27.956 0.000 1 49 5 5 ARG CD C 43.680 0.000 1 50 6 6 VAL H H 8.864 0.002 1 51 6 6 VAL HA H 4.345 0.002 1 52 6 6 VAL HB H 1.605 0.002 1 53 6 6 VAL HG1 H 0.878 0.012 . 54 6 6 VAL HG2 H 0.854 0.008 . 55 6 6 VAL CB C 34.453 0.000 1 56 6 6 VAL CG1 C 21.105 0.000 2 57 6 6 VAL CG2 C 21.076 0.000 2 58 6 6 VAL N N 126.261 0.000 1 59 7 7 CYS H H 8.607 0.004 1 60 7 7 CYS HA H 5.622 0.002 1 61 7 7 CYS HB2 H 3.028 0.000 2 62 7 7 CYS HB3 H 2.666 0.003 2 63 7 7 CYS CA C 55.203 0.000 1 64 7 7 CYS CB C 48.678 0.004 1 65 7 7 CYS N N 122.860 0.000 1 66 8 8 TYR H H 9.096 0.000 1 67 8 8 TYR HA H 4.736 0.009 1 68 8 8 TYR HB2 H 3.049 0.006 2 69 8 8 TYR HB3 H 3.049 0.006 2 70 8 8 TYR HD1 H 7.238 0.006 3 71 8 8 TYR HD2 H 7.238 0.006 3 72 8 8 TYR HE1 H 6.846 0.002 3 73 8 8 TYR HE2 H 6.846 0.002 3 74 8 8 TYR CA C 57.560 0.000 1 75 8 8 TYR CB C 40.719 0.000 1 76 8 8 TYR N N 123.594 0.000 1 77 9 9 ARG H H 9.234 0.000 1 78 9 9 ARG HA H 3.710 0.002 1 79 9 9 ARG HB2 H 1.919 0.003 2 80 9 9 ARG HB3 H 1.615 0.003 2 81 9 9 ARG HG2 H 1.235 0.000 2 82 9 9 ARG HG3 H 0.935 0.007 2 83 9 9 ARG HD2 H 3.068 0.001 2 84 9 9 ARG HD3 H 3.068 0.001 2 85 9 9 ARG CA C 57.140 0.000 1 86 9 9 ARG CB C 27.958 0.005 1 87 9 9 ARG CG C 27.346 0.000 1 88 10 10 GLY H H 8.556 0.003 1 89 10 10 GLY HA2 H 4.163 0.001 2 90 10 10 GLY HA3 H 3.569 0.003 2 91 10 10 GLY CA C 45.197 0.000 1 92 10 10 GLY N N 103.921 0.000 1 93 11 11 ILE H H 7.820 0.006 1 94 11 11 ILE HA H 4.341 0.002 1 95 11 11 ILE HB H 2.049 0.004 1 96 11 11 ILE HG12 H 1.528 0.003 2 97 11 11 ILE HG13 H 1.196 0.001 2 98 11 11 ILE HG2 H 0.840 0.002 . 99 11 11 ILE HD1 H 0.896 0.001 . 100 11 11 ILE CB C 38.862 0.000 1 101 11 11 ILE CG1 C 27.084 0.004 1 102 11 11 ILE CG2 C 17.400 0.000 1 103 11 11 ILE CD1 C 12.135 0.000 1 104 11 11 ILE N N 122.616 0.000 1 105 12 12 CYS H H 8.623 0.004 1 106 12 12 CYS HA H 5.787 0.003 1 107 12 12 CYS HB2 H 2.975 0.003 2 108 12 12 CYS HB3 H 2.561 0.005 2 109 12 12 CYS CA C 55.134 0.000 1 110 12 12 CYS CB C 47.751 0.021 1 111 12 12 CYS N N 124.235 0.000 1 112 13 13 TYR H H 9.178 0.001 1 113 13 13 TYR HA H 4.804 0.002 1 114 13 13 TYR HB2 H 3.065 0.007 2 115 13 13 TYR HB3 H 2.917 0.003 2 116 13 13 TYR HD1 H 7.021 0.006 3 117 13 13 TYR HD2 H 7.021 0.006 3 118 13 13 TYR HE1 H 6.731 0.002 3 119 13 13 TYR HE2 H 6.731 0.002 3 120 13 13 TYR CB C 40.763 0.000 1 121 13 13 TYR N N 120.892 0.000 1 122 14 14 ARG H H 8.603 0.003 1 123 14 14 ARG HA H 4.801 0.002 1 124 14 14 ARG HB2 H 1.708 0.000 2 125 14 14 ARG HB3 H 1.602 0.005 2 126 14 14 ARG HG2 H 1.430 0.001 2 127 14 14 ARG HG3 H 1.340 0.005 2 128 14 14 ARG HD2 H 3.090 0.000 2 129 14 14 ARG HD3 H 3.090 0.000 2 130 14 14 ARG CB C 31.715 0.012 1 131 14 14 ARG CG C 27.979 0.003 1 132 15 15 LYS H H 8.738 0.001 1 133 15 15 LYS HA H 4.516 0.002 1 134 15 15 LYS HB2 H 1.718 0.001 2 135 15 15 LYS HB3 H 1.718 0.001 2 136 15 15 LYS HG2 H 1.279 0.006 2 137 15 15 LYS HG3 H 1.216 0.003 2 138 15 15 LYS HD2 H 1.397 0.003 2 139 15 15 LYS HD3 H 1.273 0.004 2 140 15 15 LYS HE2 H 2.955 0.003 2 141 15 15 LYS HE3 H 2.955 0.003 2 142 15 15 LYS CA C 54.655 0.000 1 143 15 15 LYS CB C 29.253 0.000 1 144 15 15 LYS CG C 24.983 0.011 1 145 15 15 LYS CD C 26.610 0.009 1 146 15 15 LYS CE C 42.015 0.000 1 147 15 15 LYS N N 128.354 0.000 1 148 16 16 CYS H H 8.577 0.004 1 149 16 16 CYS HA H 5.416 0.002 1 150 16 16 CYS HB2 H 2.921 0.003 2 151 16 16 CYS HB3 H 2.921 0.003 2 152 16 16 CYS CA C 55.640 0.000 1 153 16 16 CYS CB C 48.233 0.000 1 154 16 16 CYS N N 121.340 0.000 1 155 17 17 ARG H H 9.202 0.001 1 156 17 17 ARG HA H 4.582 0.004 1 157 17 17 ARG HB2 H 2.104 0.004 2 158 17 17 ARG HB3 H 1.959 0.004 2 159 17 17 ARG HG2 H 1.791 0.004 2 160 17 17 ARG HG3 H 1.710 0.003 2 161 17 17 ARG HD2 H 3.339 0.002 2 162 17 17 ARG HD3 H 3.339 0.002 2 163 17 17 ARG CA C 55.282 0.000 1 164 17 17 ARG CB C 31.303 0.000 1 165 17 17 ARG CG C 27.305 0.000 1 166 17 17 ARG CD C 43.626 0.000 1 167 17 17 ARG N N 125.462 0.000 1 168 18 18 GLY HA2 H 4.099 0.002 2 169 18 18 GLY HA3 H 3.672 0.007 2 170 18 18 GLY CA C 46.688 0.003 1 stop_ save_