data_7171 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Proton chemical shift assignment for tachystatin B1 ; _BMRB_accession_number 7171 _BMRB_flat_file_name bmr7171.str _Entry_type original _Submission_date 2006-06-16 _Accession_date 2006-06-16 _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 Fujitani Naoki . . 2 Kouno Takahide . . 3 Nakahara Taku . . 4 Takaya Kenji . . 5 Osaki Tsukasa . . 6 Kawabata Shun-ichiro . . 7 Mizuguchi Mineyuki . . 8 Aizawa Tomoyasu . . 9 Demura Makoto . . 10 Nishimura Shin-Ichiro . . 11 Kawano Keiichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 226 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-04-17 original author . stop_ _Original_release_date 2007-04-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Solution Structure of Horseshoe Crab Antimicrobial Peptide Tachystatin B with an Inhibitory Cystine-Knot Motif' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17394123 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fujitani Naoki . . 2 Kouno Takahide . . 3 Nakahara Taku . . 4 Takaya Kenji . . 5 Osaki Tsukasa . . 6 Kawabata Shun-ichiro . . 7 Mizuguchi Mineyuki . . 8 Aizawa Tomoyasu . . 9 Demura Makoto . . 10 Nishimura Shin-Ichiro . . 11 Kawano Keiichi . . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 13 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 269 _Page_last 279 _Year 2007 _Details . loop_ _Keyword 'antimicrobial peptide' 'tachystatin B' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'tachystatin B1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'tachystatin B1' $antimicrobial_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_antimicrobial_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'tachystatin B1' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; YVSCLFRGARCRVYSGRSCC FGYYCRRDFPGSIFGTCSRR NF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 VAL 3 3 SER 4 4 CYS 5 5 LEU 6 6 PHE 7 7 ARG 8 8 GLY 9 9 ALA 10 10 ARG 11 11 CYS 12 12 ARG 13 13 VAL 14 14 TYR 15 15 SER 16 16 GLY 17 17 ARG 18 18 SER 19 19 CYS 20 20 CYS 21 21 PHE 22 22 GLY 23 23 TYR 24 24 TYR 25 25 CYS 26 26 ARG 27 27 ARG 28 28 ASP 29 29 PHE 30 30 PRO 31 31 GLY 32 32 SER 33 33 ILE 34 34 PHE 35 35 GLY 36 36 THR 37 37 CYS 38 38 SER 39 39 ARG 40 40 ARG 41 41 ASN 42 42 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 PDB 2DCV "The Solution Structure Of Horseshoe Crab Antimicrobial Peptide Tachystatin B With The Inhibitory Cystine-Knot Motif" 100.00 42 100.00 100.00 4.65e-19 SP P0C1Z8 "RecName: Full=Tachystatin-B1 [Tachypleus tridentatus]" 100.00 42 100.00 100.00 4.65e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $antimicrobial_peptide '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 $antimicrobial_peptide 'Purified from the natural source' . . . . . 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 $antimicrobial_peptide 0.73 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600.03 _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 3.5 0.2 pH temperature 300 0 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 external 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 'tachystatin B1' _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 VAL H H 8.342 0.002 1 2 2 2 VAL HA H 4.171 0.000 1 3 2 2 VAL HB H 2.001 0.001 1 4 2 2 VAL HG1 H 0.938 0.000 2 5 2 2 VAL HG2 H 0.938 0.000 2 6 3 3 SER H H 8.506 0.000 1 7 3 3 SER HA H 4.455 0.001 1 8 3 3 SER HB2 H 3.934 0.000 1 9 3 3 SER HB3 H 3.873 0.000 1 10 4 4 CYS H H 8.114 0.000 1 11 4 4 CYS HA H 4.914 0.000 1 12 4 4 CYS HB2 H 2.889 0.001 1 13 4 4 CYS HB3 H 3.152 0.001 1 14 5 5 LEU H H 8.694 0.001 1 15 5 5 LEU HA H 4.264 0.000 1 16 5 5 LEU HB2 H 1.307 0.000 1 17 5 5 LEU HB3 H 1.766 0.000 1 18 5 5 LEU HG H 1.249 0.000 1 19 5 5 LEU HD1 H 0.812 0.003 2 20 5 5 LEU HD2 H 0.737 0.000 2 21 6 6 PHE H H 8.023 0.001 1 22 6 6 PHE HA H 4.161 0.000 1 23 6 6 PHE HB2 H 3.073 0.000 1 24 6 6 PHE HB3 H 3.021 0.003 1 25 6 6 PHE HD1 H 6.946 0.000 1 26 6 6 PHE HD2 H 6.946 0.000 1 27 6 6 PHE HE1 H 7.314 0.000 1 28 6 6 PHE HE2 H 7.314 0.000 1 29 7 7 ARG H H 7.145 0.000 1 30 7 7 ARG HA H 3.013 0.000 1 31 7 7 ARG HB2 H 1.401 0.000 1 32 7 7 ARG HB3 H 1.270 0.000 1 33 7 7 ARG HG2 H 1.176 0.000 1 34 7 7 ARG HG3 H 1.024 0.000 1 35 8 8 GLY H H 8.851 0.001 1 36 8 8 GLY HA2 H 3.498 0.000 1 37 8 8 GLY HA3 H 3.498 0.000 1 38 9 9 ALA H H 8.083 0.000 1 39 9 9 ALA HA H 4.209 0.000 1 40 9 9 ALA HB H 1.321 0.000 1 41 10 10 ARG H H 8.329 0.000 1 42 10 10 ARG HA H 4.725 0.000 1 43 10 10 ARG HB2 H 1.804 0.000 1 44 10 10 ARG HB3 H 1.756 0.000 1 45 10 10 ARG HG2 H 1.672 0.000 1 46 10 10 ARG HG3 H 1.672 0.000 1 47 10 10 ARG HE H 6.822 0.000 1 48 11 11 CYS H H 8.545 0.001 1 49 11 11 CYS HA H 4.881 0.000 1 50 11 11 CYS HB2 H 3.254 0.000 1 51 11 11 CYS HB3 H 2.864 0.000 1 52 12 12 ARG H H 8.905 0.001 1 53 12 12 ARG HA H 4.739 0.000 1 54 12 12 ARG HB2 H 1.757 0.000 1 55 12 12 ARG HB3 H 1.671 0.000 1 56 12 12 ARG HG2 H 1.503 0.000 1 57 12 12 ARG HG3 H 1.282 0.000 1 58 12 12 ARG HD2 H 3.028 0.000 1 59 12 12 ARG HD3 H 3.028 0.000 1 60 12 12 ARG HE H 7.146 0.000 1 61 13 13 VAL H H 7.925 0.000 1 62 13 13 VAL HA H 3.178 0.000 1 63 13 13 VAL HB H 1.471 0.000 1 64 13 13 VAL HG1 H 0.506 0.000 2 65 13 13 VAL HG2 H 0.323 0.000 2 66 14 14 TYR H H 8.470 0.000 1 67 14 14 TYR HA H 4.735 0.000 1 68 14 14 TYR HB2 H 2.811 0.000 1 69 14 14 TYR HB3 H 3.263 0.000 1 70 14 14 TYR HD1 H 7.157 0.003 1 71 14 14 TYR HD2 H 7.157 0.003 1 72 14 14 TYR HE1 H 6.807 0.000 1 73 14 14 TYR HE2 H 6.807 0.000 1 74 15 15 SER H H 7.703 0.001 1 75 15 15 SER HA H 4.460 0.000 1 76 15 15 SER HB2 H 3.823 0.000 1 77 15 15 SER HB3 H 3.823 0.000 1 78 16 16 GLY H H 8.380 0.002 1 79 16 16 GLY HA2 H 3.999 0.000 1 80 16 16 GLY HA3 H 4.052 0.000 1 81 17 17 ARG H H 8.259 0.001 1 82 17 17 ARG HA H 4.232 0.000 1 83 17 17 ARG HB2 H 1.748 0.000 1 84 17 17 ARG HB3 H 1.748 0.000 1 85 17 17 ARG HG2 H 1.710 0.000 1 86 17 17 ARG HG3 H 1.710 0.000 1 87 18 18 SER H H 8.667 0.002 1 88 18 18 SER HA H 4.532 0.000 1 89 18 18 SER HB2 H 3.835 0.000 1 90 18 18 SER HB3 H 4.022 0.000 1 91 19 19 CYS H H 9.144 0.003 1 92 19 19 CYS HA H 5.035 0.000 1 93 19 19 CYS HB2 H 2.527 0.001 1 94 19 19 CYS HB3 H 2.980 0.000 1 95 20 20 CYS H H 9.435 0.000 1 96 20 20 CYS HA H 4.526 0.001 1 97 20 20 CYS HB2 H 2.503 0.008 1 98 20 20 CYS HB3 H 3.456 0.000 1 99 21 21 PHE H H 8.517 0.003 1 100 21 21 PHE HA H 4.368 0.000 1 101 21 21 PHE HB2 H 3.290 0.000 1 102 21 21 PHE HB3 H 2.941 0.000 1 103 21 21 PHE HD1 H 7.278 0.000 1 104 21 21 PHE HD2 H 7.278 0.000 1 105 21 21 PHE HE1 H 7.387 0.000 1 106 21 21 PHE HE2 H 7.387 0.000 1 107 22 22 GLY H H 8.399 0.000 1 108 22 22 GLY HA2 H 3.108 0.000 1 109 22 22 GLY HA3 H 3.108 0.000 1 110 23 23 TYR H H 8.361 0.005 1 111 23 23 TYR HA H 5.177 0.000 1 112 23 23 TYR HB2 H 3.156 0.000 1 113 23 23 TYR HB3 H 2.609 0.000 1 114 23 23 TYR HD1 H 6.692 0.000 1 115 23 23 TYR HD2 H 6.692 0.000 1 116 23 23 TYR HE1 H 6.708 0.001 1 117 23 23 TYR HE2 H 6.708 0.001 1 118 24 24 TYR H H 9.737 0.000 1 119 24 24 TYR HA H 4.963 0.002 1 120 24 24 TYR HB2 H 3.033 0.000 1 121 24 24 TYR HB3 H 2.790 0.000 1 122 24 24 TYR HD1 H 6.919 0.002 1 123 24 24 TYR HD2 H 6.919 0.002 1 124 24 24 TYR HE1 H 6.713 0.002 1 125 24 24 TYR HE2 H 6.713 0.002 1 126 25 25 CYS H H 9.021 0.000 1 127 25 25 CYS HA H 4.283 0.001 1 128 25 25 CYS HB2 H 2.841 0.000 1 129 25 25 CYS HB3 H 2.841 0.000 1 130 26 26 ARG H H 7.645 0.002 1 131 26 26 ARG HA H 4.109 0.000 1 132 26 26 ARG HB2 H 1.851 0.000 1 133 26 26 ARG HB3 H 1.695 0.000 1 134 26 26 ARG HG2 H 1.446 0.000 1 135 26 26 ARG HG3 H 0.932 0.000 1 136 26 26 ARG HD2 H 3.098 0.000 1 137 26 26 ARG HD3 H 3.098 0.000 1 138 26 26 ARG HE H 7.028 0.000 1 139 27 27 ARG H H 8.749 0.001 1 140 27 27 ARG HA H 3.879 0.002 1 141 27 27 ARG HB2 H 1.808 0.000 1 142 27 27 ARG HB3 H 1.682 0.000 1 143 27 27 ARG HG2 H 1.531 0.000 1 144 27 27 ARG HG3 H 1.531 0.000 1 145 27 27 ARG HD2 H 3.353 0.000 1 146 27 27 ARG HD3 H 3.213 0.000 1 147 27 27 ARG HE H 7.405 0.001 1 148 28 28 ASP H H 8.330 0.000 1 149 28 28 ASP HA H 4.336 0.000 1 150 28 28 ASP HB2 H 2.417 0.000 1 151 28 28 ASP HB3 H 2.880 0.000 1 152 29 29 PHE H H 7.331 0.002 1 153 29 29 PHE HA H 4.903 0.000 1 154 29 29 PHE HB2 H 3.175 0.000 1 155 29 29 PHE HB3 H 3.412 0.000 1 156 29 29 PHE HD1 H 7.197 0.001 1 157 29 29 PHE HD2 H 7.197 0.001 1 158 29 29 PHE HE1 H 7.418 0.000 1 159 29 29 PHE HE2 H 7.418 0.000 1 160 30 30 PRO HA H 4.257 0.000 1 161 30 30 PRO HB2 H 2.385 0.000 1 162 30 30 PRO HB3 H 2.283 0.000 1 163 30 30 PRO HG2 H 2.061 0.002 1 164 30 30 PRO HG3 H 1.999 0.002 1 165 30 30 PRO HD2 H 3.968 0.000 1 166 30 30 PRO HD3 H 3.857 0.000 1 167 31 31 GLY H H 8.549 0.000 1 168 31 31 GLY HA2 H 3.757 0.000 1 169 31 31 GLY HA3 H 3.757 0.000 1 170 32 32 SER H H 8.057 0.001 1 171 32 32 SER HA H 4.057 0.002 1 172 32 32 SER HB2 H 3.034 0.000 1 173 32 32 SER HB3 H 2.795 0.000 1 174 33 33 ILE H H 8.374 0.000 1 175 33 33 ILE HA H 4.054 0.000 1 176 33 33 ILE HB H 1.727 0.001 1 177 33 33 ILE HG12 H 1.016 0.002 1 178 33 33 ILE HG13 H 1.113 0.003 1 179 33 33 ILE HG2 H 0.730 0.000 1 180 33 33 ILE HD1 H 0.546 0.002 1 181 34 34 PHE H H 7.970 0.002 1 182 34 34 PHE HA H 5.309 0.000 1 183 34 34 PHE HB2 H 2.936 0.000 1 184 34 34 PHE HB3 H 3.230 0.002 1 185 34 34 PHE HD1 H 7.254 0.001 1 186 34 34 PHE HD2 H 7.254 0.001 1 187 34 34 PHE HE1 H 7.304 0.001 1 188 34 34 PHE HE2 H 7.304 0.001 1 189 35 35 GLY H H 9.027 0.002 1 190 35 35 GLY HA2 H 3.584 0.004 1 191 35 35 GLY HA3 H 3.584 0.004 1 192 36 36 THR H H 8.049 0.002 1 193 36 36 THR HA H 5.124 0.000 1 194 36 36 THR HB H 3.603 0.000 1 195 36 36 THR HG2 H 1.045 0.000 1 196 37 37 CYS H H 9.025 0.001 1 197 37 37 CYS HA H 5.021 0.000 1 198 37 37 CYS HB2 H 3.004 0.001 1 199 37 37 CYS HB3 H 2.566 0.000 1 200 38 38 SER H H 9.688 0.001 1 201 38 38 SER HA H 4.977 0.002 1 202 38 38 SER HB2 H 3.223 0.002 1 203 38 38 SER HB3 H 3.777 0.000 1 204 39 39 ARG H H 9.133 0.001 1 205 39 39 ARG HA H 3.878 0.004 1 206 39 39 ARG HB2 H 1.777 0.000 1 207 39 39 ARG HB3 H 1.685 0.000 1 208 39 39 ARG HG2 H 1.548 0.000 1 209 39 39 ARG HG3 H 1.548 0.000 1 210 39 39 ARG HD2 H 3.047 0.004 1 211 39 39 ARG HD3 H 3.047 0.004 1 212 39 39 ARG HE H 7.095 0.000 1 213 40 40 ARG H H 8.347 0.003 1 214 40 40 ARG HA H 4.134 0.000 1 215 40 40 ARG HB2 H 1.375 0.119 1 216 40 40 ARG HB3 H 1.349 0.000 1 217 40 40 ARG HG2 H 1.291 0.119 1 218 40 40 ARG HG3 H 1.349 0.000 1 219 41 41 ASN H H 8.354 0.002 1 220 41 41 ASN HA H 4.636 0.001 1 221 41 41 ASN HB2 H 2.708 0.000 1 222 41 41 ASN HB3 H 2.636 0.000 1 223 42 42 PHE H H 8.163 0.002 1 224 42 42 PHE HA H 4.534 0.003 1 225 42 42 PHE HB2 H 3.126 0.001 1 226 42 42 PHE HB3 H 2.957 0.003 1 stop_ save_