data_481 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A Proton Nuclear Magnetic Resonance Study of the Antihypertensive and Antiviral Protein BDS-I from the Sea Anemone Anemonia sulcata: Sequential and Stereospecific Resonance Assignment and Secondary Structure ; _BMRB_accession_number 481 _BMRB_flat_file_name bmr481.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Driscoll Paul C. . 2 Clore G. Marius . 3 Beress Lazlo . . 4 Gronenborn Angela M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 244 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Driscoll, Paul C., Clore, G. Marius, Beress, Lazlo, Gronenborn, Angela M., "A Proton Nuclear Magnetic Resonance Study of the Antihypertensive and Antiviral Protein BDS-I from the Sea Anemone Anemonia sulcata: Sequential and Stereospecific Resonance Assignment and Secondary Structure," Biochemistry 28, 2178-2187 (1989). ; _Citation_title ; A Proton Nuclear Magnetic Resonance Study of the Antihypertensive and Antiviral Protein BDS-I from the Sea Anemone Anemonia sulcata: Sequential and Stereospecific Resonance Assignment and Secondary Structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Driscoll Paul C. . 2 Clore G. Marius . 3 Beress Lazlo . . 4 Gronenborn Angela M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 28 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2178 _Page_last 2187 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_toxin_BDS-I _Saveframe_category molecular_system _Mol_system_name 'toxin BDS-I' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'toxin BDS-I' $toxin_BDS-I stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_toxin_BDS-I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'toxin BDS-I' _Name_variant F18 _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; AAPCFCSGKPGRGDLWIFRG TCPGGYGYTSNCYKWPNICC YPH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ALA 3 PRO 4 CYS 5 PHE 6 CYS 7 SER 8 GLY 9 LYS 10 PRO 11 GLY 12 ARG 13 GLY 14 ASP 15 LEU 16 TRP 17 ILE 18 PHE 19 ARG 20 GLY 21 THR 22 CYS 23 PRO 24 GLY 25 GLY 26 TYR 27 GLY 28 TYR 29 THR 30 SER 31 ASN 32 CYS 33 TYR 34 LYS 35 TRP 36 PRO 37 ASN 38 ILE 39 CYS 40 CYS 41 TYR 42 PRO 43 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 BMRB 480 "toxin BDS-I" 100.00 43 97.67 97.67 1.15e-21 PDB 1BDS "Determination Of The Three-Dimensional Solution Structure Of The Antihypertensive And Antiviral Protein Bds-I From The Sea Anem" 100.00 43 97.67 97.67 1.15e-21 PDB 2BDS "Determination Of The Three-Dimensional Solution Structure Of The Antihypertensive And Antiviral Protein Bds-I From The Sea Anem" 100.00 43 97.67 97.67 1.15e-21 SP P11494 "RecName: Full=Antihypertensive protein BDS-1; AltName: Full=Blood depressing substance I; Short=BDS-I [Anemonia sulcata]" 100.00 43 97.67 97.67 1.15e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $toxin_BDS-I 'sea urchin' 6108 Eukaryota Metazoa Anemonia sulcata generic 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 $toxin_BDS-I 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'toxin BDS-I' . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 . na temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label DSS H . . ppm 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'toxin BDS-I' _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 ALA HA H 3.75 0.01 1 2 . 1 ALA HB H .97 0.01 1 3 . 2 ALA HA H 4.45 0.01 1 4 . 2 ALA HB H 1.27 0.01 1 5 . 3 PRO HA H 4.44 0.01 1 6 . 3 PRO HB2 H 1.73 0.01 2 7 . 3 PRO HB3 H 1.62 0.01 2 8 . 3 PRO HG2 H 1.86 0.01 2 9 . 3 PRO HG3 H 1.98 0.01 2 10 . 3 PRO HD2 H 3.59 0.01 2 11 . 3 PRO HD3 H 3.61 0.01 2 12 . 4 CYS H H 6.81 0.01 1 13 . 5 PHE H H 8.68 0.01 1 14 . 5 PHE HA H 5.39 0.01 1 15 . 5 PHE HB2 H 2.63 0.01 1 16 . 5 PHE HB3 H 3.14 0.01 1 17 . 5 PHE HD1 H 7.21 0.01 1 18 . 5 PHE HD2 H 7.21 0.01 1 19 . 5 PHE HE1 H 7.13 0.01 1 20 . 5 PHE HE2 H 7.13 0.01 1 21 . 5 PHE HZ H 7.13 0.01 1 22 . 6 CYS H H 8.14 0.01 1 23 . 6 CYS HA H 5.03 0.01 1 24 . 6 CYS HB2 H 1.86 0.01 1 25 . 6 CYS HB3 H 3.17 0.01 1 26 . 7 SER H H 8.85 0.01 1 27 . 7 SER HA H 4.16 0.01 1 28 . 7 SER HB2 H 3.81 0.01 1 29 . 7 SER HB3 H 3.81 0.01 1 30 . 8 GLY H H 8.97 0.01 1 31 . 8 GLY HA2 H 3.65 0.01 2 32 . 8 GLY HA3 H 3.92 0.01 2 33 . 9 LYS H H 7.41 0.01 1 34 . 9 LYS HA H 4.72 0.01 1 35 . 9 LYS HB2 H 1.18 0.01 1 36 . 9 LYS HB3 H .96 0.01 1 37 . 9 LYS HG2 H .23 0.01 2 38 . 9 LYS HG3 H .52 0.01 2 39 . 9 LYS HD2 H .87 0.01 1 40 . 9 LYS HD3 H .87 0.01 1 41 . 9 LYS HE2 H 2.4 0.01 2 42 . 9 LYS HE3 H 2.49 0.01 2 43 . 9 LYS HZ H 7.32 0.01 1 44 . 10 PRO HA H 4.61 0.01 1 45 . 10 PRO HB2 H 2.22 0.01 1 46 . 10 PRO HB3 H 2 0.01 1 47 . 10 PRO HG2 H 2.05 0.01 2 48 . 10 PRO HG3 H 2.14 0.01 2 49 . 10 PRO HD2 H 3.61 0.01 2 50 . 10 PRO HD3 H 3.78 0.01 2 51 . 11 GLY H H 8.48 0.01 1 52 . 11 GLY HA2 H 4 0.01 2 53 . 11 GLY HA3 H 4.27 0.01 2 54 . 12 ARG H H 8.36 0.01 1 55 . 12 ARG HA H 4.54 0.01 1 56 . 12 ARG HB2 H 1.39 0.01 2 57 . 12 ARG HB3 H 1.78 0.01 2 58 . 12 ARG HG2 H 1.16 0.01 1 59 . 12 ARG HG3 H 1.16 0.01 1 60 . 12 ARG HD2 H 2.68 0.01 2 61 . 12 ARG HD3 H 2.73 0.01 2 62 . 12 ARG HE H 6.41 0.01 1 63 . 13 GLY H H 8.29 0.01 1 64 . 13 GLY HA2 H 2.5 0.01 2 65 . 13 GLY HA3 H 3.71 0.01 2 66 . 14 ASP H H 9.07 0.01 1 67 . 14 ASP HA H 4.74 0.01 1 68 . 14 ASP HB2 H 2.59 0.01 1 69 . 14 ASP HB3 H 2.17 0.01 1 70 . 15 LEU H H 8.73 0.01 1 71 . 15 LEU HA H 4.62 0.01 1 72 . 15 LEU HB2 H .61 0.01 1 73 . 15 LEU HB3 H 1.57 0.01 1 74 . 15 LEU HG H 1.09 0.01 1 75 . 15 LEU HD1 H .66 0.01 2 76 . 15 LEU HD2 H .7 0.01 2 77 . 16 TRP H H 9.41 0.01 1 78 . 16 TRP HA H 4.42 0.01 1 79 . 16 TRP HB2 H 2.91 0.01 1 80 . 16 TRP HB3 H 2.91 0.01 1 81 . 16 TRP HD1 H 6.75 0.01 1 82 . 16 TRP HE3 H 7.68 0.01 1 83 . 16 TRP HZ2 H 6.82 0.01 1 84 . 16 TRP HZ3 H 7.15 0.01 1 85 . 16 TRP HH2 H 6.8 0.01 1 86 . 17 ILE H H 7.87 0.01 1 87 . 17 ILE HA H 4.38 0.01 1 88 . 17 ILE HB H 1.58 0.01 1 89 . 17 ILE HG12 H 1.17 0.01 2 90 . 17 ILE HG13 H 1.38 0.01 2 91 . 17 ILE HG2 H .66 0.01 1 92 . 17 ILE HD1 H .71 0.01 1 93 . 18 PHE H H 8.78 0.01 1 94 . 18 PHE HA H 4.2 0.01 1 95 . 18 PHE HB2 H 2.95 0.01 2 96 . 18 PHE HB3 H 3.48 0.01 2 97 . 18 PHE HD1 H 7.1 0.01 1 98 . 18 PHE HD2 H 7.1 0.01 1 99 . 18 PHE HE1 H 7.12 0.01 1 100 . 18 PHE HE2 H 7.12 0.01 1 101 . 18 PHE HZ H 7.12 0.01 1 102 . 19 ARG H H 7.5 0.01 1 103 . 19 ARG HA H 4.52 0.01 1 104 . 19 ARG HB2 H 1.64 0.01 2 105 . 19 ARG HB3 H 2.02 0.01 2 106 . 19 ARG HG2 H 1.68 0.01 1 107 . 19 ARG HG3 H 1.68 0.01 1 108 . 19 ARG HD2 H 3.19 0.01 2 109 . 19 ARG HD3 H 3.33 0.01 2 110 . 19 ARG HE H 7.2 0.01 1 111 . 20 GLY H H 7.99 0.01 1 112 . 20 GLY HA2 H 3.27 0.01 2 113 . 20 GLY HA3 H 4.03 0.01 2 114 . 21 THR H H 7.13 0.01 1 115 . 21 THR HA H 4.25 0.01 1 116 . 21 THR HB H 3.95 0.01 1 117 . 21 THR HG2 H 1.04 0.01 1 118 . 22 CYS H H 9.09 0.01 1 119 . 22 CYS HA H 4.19 0.01 1 120 . 22 CYS HB2 H 2.75 0.01 2 121 . 22 CYS HB3 H 2.78 0.01 2 122 . 23 PRO HA H 4.16 0.01 1 123 . 23 PRO HB2 H 1.68 0.01 2 124 . 23 PRO HB3 H 1.72 0.01 2 125 . 23 PRO HG2 H .29 0.01 2 126 . 23 PRO HG3 H .58 0.01 2 127 . 23 PRO HD2 H 2.41 0.01 2 128 . 23 PRO HD3 H 2.52 0.01 2 129 . 24 GLY H H 8.4 0.01 1 130 . 24 GLY HA2 H 3.74 0.01 2 131 . 24 GLY HA3 H 4.08 0.01 2 132 . 25 GLY H H 8.09 0.01 1 133 . 25 GLY HA2 H 3.5 0.01 2 134 . 25 GLY HA3 H 3.92 0.01 2 135 . 26 TYR H H 8.37 0.01 1 136 . 26 TYR HA H 4.22 0.01 1 137 . 26 TYR HB2 H 1.65 0.01 1 138 . 26 TYR HB3 H 2.36 0.01 1 139 . 26 TYR HD1 H 6.85 0.01 1 140 . 26 TYR HD2 H 6.85 0.01 1 141 . 26 TYR HE1 H 6.75 0.01 1 142 . 26 TYR HE2 H 6.75 0.01 1 143 . 27 GLY H H 8.33 0.01 1 144 . 27 GLY HA2 H 3.57 0.01 2 145 . 27 GLY HA3 H 3.87 0.01 2 146 . 28 TYR H H 7.85 0.01 1 147 . 28 TYR HA H 4.99 0.01 1 148 . 28 TYR HB2 H 2.79 0.01 1 149 . 28 TYR HB3 H 3.16 0.01 1 150 . 28 TYR HD1 H 7.03 0.01 3 151 . 28 TYR HD2 H 7.11 0.01 3 152 . 28 TYR HE1 H 6.07 0.01 3 153 . 28 TYR HE2 H 7.05 0.01 3 154 . 29 THR H H 9.93 0.01 1 155 . 29 THR HA H 4.6 0.01 1 156 . 29 THR HB H 4.47 0.01 1 157 . 29 THR HG2 H 1.24 0.01 1 158 . 30 SER H H 8.53 0.01 1 159 . 30 SER HA H 4.67 0.01 1 160 . 30 SER HB2 H 3.82 0.01 1 161 . 30 SER HB3 H 3.88 0.01 1 162 . 31 ASN H H 8.48 0.01 1 163 . 31 ASN HB2 H 2.32 0.01 1 164 . 31 ASN HD21 H 6.53 0.01 2 165 . 31 ASN HD22 H 6.83 0.01 2 166 . 32 CYS H H 8.74 0.01 1 167 . 32 CYS HA H 4.84 0.01 1 168 . 32 CYS HB2 H 3.3 0.01 1 169 . 32 CYS HB3 H 3.23 0.01 1 170 . 33 TYR H H 8.97 0.01 1 171 . 33 TYR HA H 4.76 0.01 1 172 . 33 TYR HB2 H 2.89 0.01 1 173 . 33 TYR HB3 H 2.89 0.01 1 174 . 33 TYR HD1 H 7.04 0.01 1 175 . 33 TYR HD2 H 7.04 0.01 1 176 . 33 TYR HE1 H 6.8 0.01 1 177 . 33 TYR HE2 H 6.8 0.01 1 178 . 34 LYS H H 7.69 0.01 1 179 . 34 LYS HA H 4.44 0.01 1 180 . 34 LYS HB2 H 1.44 0.01 2 181 . 34 LYS HB3 H 1.73 0.01 2 182 . 34 LYS HG2 H 1.27 0.01 2 183 . 34 LYS HG3 H 1.8 0.01 2 184 . 34 LYS HD2 H 1.62 0.01 2 185 . 34 LYS HD3 H 1.82 0.01 2 186 . 34 LYS HE2 H 2.85 0.01 2 187 . 34 LYS HE3 H 3.1 0.01 2 188 . 34 LYS HZ H 7.57 0.01 1 189 . 35 TRP H H 8.39 0.01 1 190 . 35 TRP HA H 4.14 0.01 1 191 . 35 TRP HB2 H 3.2 0.01 1 192 . 35 TRP HB3 H 3.13 0.01 1 193 . 35 TRP HD1 H 7.24 0.01 1 194 . 35 TRP HE1 H 10.07 0.01 1 195 . 35 TRP HE3 H 7.39 0.01 1 196 . 35 TRP HZ2 H 7.24 0.01 1 197 . 35 TRP HZ3 H 6.96 0.01 1 198 . 35 TRP HH2 H 7.04 0.01 1 199 . 36 PRO HA H 3.66 0.01 1 200 . 36 PRO HB2 H .21 0.01 2 201 . 36 PRO HB3 H 1.67 0.01 2 202 . 36 PRO HG2 H 1.18 0.01 2 203 . 36 PRO HG3 H 1.34 0.01 2 204 . 36 PRO HD2 H 3 0.01 2 205 . 36 PRO HD3 H 3.15 0.01 2 206 . 37 ASN H H 8.56 0.01 1 207 . 37 ASN HA H 5.24 0.01 1 208 . 37 ASN HB2 H 2.7 0.01 1 209 . 37 ASN HB3 H 2.74 0.01 1 210 . 37 ASN HD21 H 6.69 0.01 2 211 . 37 ASN HD22 H 7.59 0.01 2 212 . 38 ILE H H 8.72 0.01 1 213 . 38 ILE HA H 4.76 0.01 1 214 . 38 ILE HB H 1.74 0.01 1 215 . 38 ILE HG12 H .87 0.01 2 216 . 38 ILE HG13 H 1.27 0.01 2 217 . 38 ILE HG2 H .77 0.01 1 218 . 38 ILE HD1 H .38 0.01 1 219 . 39 CYS H H 8.71 0.01 1 220 . 40 CYS H H 8.99 0.01 1 221 . 40 CYS HA H 4.63 0.01 1 222 . 40 CYS HB2 H 2.07 0.01 1 223 . 40 CYS HB3 H 1.33 0.01 1 224 . 41 TYR H H 9 0.01 1 225 . 41 TYR HA H 4.67 0.01 1 226 . 41 TYR HB2 H 2.75 0.01 1 227 . 41 TYR HB3 H 2.65 0.01 1 228 . 41 TYR HD1 H 6.85 0.01 1 229 . 41 TYR HD2 H 6.85 0.01 1 230 . 41 TYR HE1 H 6.63 0.01 1 231 . 41 TYR HE2 H 6.63 0.01 1 232 . 42 PRO HA H 4.68 0.01 1 233 . 42 PRO HB2 H 2.27 0.01 1 234 . 42 PRO HB3 H 2.45 0.01 1 235 . 42 PRO HG2 H 1.91 0.01 2 236 . 42 PRO HG3 H 2.02 0.01 2 237 . 42 PRO HD2 H 3.91 0.01 2 238 . 42 PRO HD3 H 4.17 0.01 2 239 . 43 HIS H H 8.42 0.01 1 240 . 43 HIS HA H 4.61 0.01 1 241 . 43 HIS HB2 H 2.83 0.01 1 242 . 43 HIS HB3 H 3.01 0.01 1 243 . 43 HIS HD2 H 7.34 0.01 1 244 . 43 HIS HE1 H 8.62 0.01 1 stop_ save_