data_7173 #Corrected using PDB structure: 2DCVA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 6 F HA 4.23 4.97 # 25 C HA 4.35 5.10 # 32 S HA 4.12 4.85 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.07 N/A N/A N/A N/A -0.28 # #bmr7173.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7173.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.07 N/A N/A N/A N/A +/-0.11 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.786 N/A N/A N/A N/A 0.649 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.204 N/A N/A N/A N/A 0.329 # save_entry_information _Saveframe_category entry_information _Entry_title ; Proton chemical shift assignment for tachystatin B2 ; 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_ _BMRB_accession_number 7173 _BMRB_flat_file_name bmr7173.str _Entry_type new _Submission_date 2006-06-19 _Accession_date 2006-06-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 247 stop_ loop_ _Related_BMRB_accession_number _Relationship 7171 isopeptide stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; The Solution Structure of Horseshoe Crab Antimicrobial Peptide Tachystatin B with an Inhibitory Cystine-Knot Motif ; _Citation_status published _Citation_type journal _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 _Page_first 269 _Page_last 279 _Year 2007 save_ save_assembly _Saveframe_category molecular_system _Mol_system_name "tachystatin B2" _Abbreviation_common "tachystatin B2" loop_ _Mol_system_component_name _Mol_label "tachystatin B2" $antimicrobial_peptide stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all disulfide bound" save_ save_antimicrobial_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "tachystatin B2" _Mol_thiol_state "all disulfide bound" _Residue_count 42 _Mol_residue_sequence ; YITCLFRGARCRVYSGRSCC FGYYCRRDFPGSIFGTCSRR NF ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ILE 3 THR 4 CYS 5 LEU 6 PHE 7 ARG 8 GLY 9 ALA 10 ARG 11 CYS 12 ARG 13 VAL 14 TYR 15 SER 16 GLY 17 ARG 18 SER 19 CYS 20 CYS 21 PHE 22 GLY 23 TYR 24 TYR 25 CYS 26 ARG 27 ARG 28 ASP 29 PHE 30 PRO 31 GLY 32 SER 33 ILE 34 PHE 35 GLY 36 THR 37 CYS 38 SER 39 ARG 40 ARG 41 ASN 42 PHE stop_ save_ 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 "tachystatin B2" 4 CYS SG "tachystatin B2" 20 CYS SG single disulfide "tachystatin B2" 11 CYS SG "tachystatin B2" 25 CYS SG single disulfide "tachystatin B2" 19 CYS SG "tachystatin B2" 37 CYS SG stop_ save_ 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_ 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_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $antimicrobial_peptide ? mM ? stop_ save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600.03 save_ save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; DQF-COSY TOCSY NOESY ; save_ save_DQF-COSY _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 _Details "with mixing time 100ms" save_ save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 0.2 pH temperature 300 0 K stop_ save_ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 direct external ? ? ? 1.0 stop_ save_ save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "tachystatin B2" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 ILE H H 8.34 0.000 1 2 2 ILE HA H 4.40 0.002 1 3 2 ILE HB H 2.00 0.000 1 4 2 ILE HG12 H 0.94 0.002 1 5 2 ILE HG13 H 1.21 0.002 1 6 2 ILE HG2 H 0.85 0.001 1 7 3 THR H H 8.11 0.000 1 8 3 THR HA H 4.39 0.000 1 9 3 THR HB H 4.25 0.001 1 10 3 THR HG2 H 0.94 0.000 1 11 4 CYS H H 8.11 0.000 1 12 4 CYS HA H 4.91 0.000 1 13 4 CYS HB2 H 2.89 0.001 1 14 4 CYS HB3 H 3.15 0.001 1 15 5 LEU H H 8.69 0.001 1 16 5 LEU HA H 4.26 0.000 1 17 5 LEU HB2 H 1.31 0.000 1 18 5 LEU HB3 H 1.77 0.000 1 19 5 LEU HG H 1.25 0.000 1 20 5 LEU HD1 H 0.81 0.003 2 21 5 LEU HD2 H 0.74 0.000 2 22 6 PHE H H 8.02 0.001 1 23 6 PHE HA H 4.16 0.000 1 24 6 PHE HB2 H 3.07 0.000 1 25 6 PHE HB3 H 3.02 0.003 1 26 6 PHE HD1 H 6.95 0.000 1 27 6 PHE HD2 H 6.95 0.000 1 28 6 PHE HE1 H 7.31 0.000 1 29 6 PHE HE2 H 7.31 0.000 1 30 7 ARG H H 7.14 0.000 1 31 7 ARG HA H 3.01 0.000 1 32 7 ARG HB2 H 1.40 0.000 1 33 7 ARG HB3 H 1.27 0.000 1 34 7 ARG HG2 H 1.18 0.000 1 35 7 ARG HG3 H 1.02 0.000 1 36 8 GLY H H 8.85 0.001 1 37 8 GLY HA2 H 3.50 0.000 1 38 8 GLY HA3 H 3.50 0.000 1 39 9 ALA H H 8.08 0.000 1 40 9 ALA HA H 4.21 0.000 1 41 9 ALA HB H 1.32 0.000 1 42 10 ARG H H 8.33 0.000 1 43 10 ARG HA H 4.72 0.000 1 44 10 ARG HB2 H 1.80 0.000 1 45 10 ARG HB3 H 1.76 0.000 1 46 10 ARG HG2 H 1.67 0.000 1 47 10 ARG HG3 H 1.67 0.000 1 48 10 ARG HE H 6.82 0.000 1 49 11 CYS H H 8.54 0.001 1 50 11 CYS HA H 4.88 0.000 1 51 11 CYS HB2 H 3.25 0.000 1 52 11 CYS HB3 H 2.86 0.000 1 53 12 ARG H H 8.90 0.001 1 54 12 ARG HA H 4.74 0.000 1 55 12 ARG HB2 H 1.76 0.000 1 56 12 ARG HB3 H 1.67 0.000 1 57 12 ARG HG2 H 1.50 0.000 1 58 12 ARG HG3 H 1.28 0.000 1 59 12 ARG HD2 H 3.03 0.000 1 60 12 ARG HD3 H 3.03 0.000 1 61 12 ARG HE H 7.15 0.000 1 62 13 VAL H H 7.92 0.000 1 63 13 VAL HA H 3.18 0.000 1 64 13 VAL HB H 1.47 0.000 1 65 13 VAL HG1 H 0.51 0.000 2 66 13 VAL HG2 H 0.32 0.000 2 67 14 TYR H H 8.47 0.000 1 68 14 TYR HA H 4.74 0.000 1 69 14 TYR HB2 H 2.81 0.000 1 70 14 TYR HB3 H 3.26 0.000 1 71 14 TYR HD1 H 7.16 0.003 1 72 14 TYR HD2 H 7.16 0.003 1 73 14 TYR HE1 H 6.81 0.000 1 74 14 TYR HE2 H 6.81 0.000 1 75 15 SER H H 7.70 0.001 1 76 15 SER HA H 4.46 0.000 1 77 15 SER HB2 H 3.82 0.000 1 78 15 SER HB3 H 3.82 0.000 1 79 16 GLY H H 8.38 0.002 1 80 16 GLY HA2 H 4.00 0.000 1 81 16 GLY HA3 H 4.05 0.000 1 82 17 ARG H H 8.26 0.001 1 83 17 ARG HA H 4.23 0.000 1 84 17 ARG HB2 H 1.75 0.000 1 85 17 ARG HB3 H 1.75 0.000 1 86 17 ARG HG2 H 1.71 0.000 1 87 17 ARG HG3 H 1.71 0.000 1 88 18 SER H H 8.67 0.002 1 89 18 SER HA H 4.53 0.000 1 90 18 SER HB2 H 3.83 0.000 1 91 18 SER HB3 H 4.02 0.000 1 92 19 CYS H H 9.14 0.003 1 93 19 CYS HA H 5.04 0.000 1 94 19 CYS HB2 H 2.53 0.001 1 95 19 CYS HB3 H 2.98 0.000 1 96 20 CYS H H 9.44 0.000 1 97 20 CYS HA H 4.53 0.001 1 98 20 CYS HB2 H 2.50 0.008 1 99 20 CYS HB3 H 3.46 0.000 1 100 21 PHE H H 8.52 0.003 1 101 21 PHE HA H 4.37 0.000 1 102 21 PHE HB2 H 3.29 0.000 1 103 21 PHE HB3 H 2.94 0.000 1 104 21 PHE HD1 H 7.28 0.000 1 105 21 PHE HD2 H 7.28 0.000 1 106 21 PHE HE1 H 7.39 0.000 1 107 21 PHE HE2 H 7.39 0.000 1 108 22 GLY H H 8.40 0.000 1 109 22 GLY HA2 H 3.11 0.000 1 110 22 GLY HA3 H 3.11 0.000 1 111 23 TYR H H 8.36 0.005 1 112 23 TYR HA H 5.18 0.000 1 113 23 TYR HB2 H 3.16 0.000 1 114 23 TYR HB3 H 2.61 0.000 1 115 23 TYR HD1 H 6.69 0.000 1 116 23 TYR HD2 H 6.69 0.000 1 117 23 TYR HE1 H 6.71 0.001 1 118 23 TYR HE2 H 6.71 0.001 1 119 24 TYR H H 9.74 0.000 1 120 24 TYR HA H 4.96 0.002 1 121 24 TYR HB2 H 3.03 0.000 1 122 24 TYR HB3 H 2.79 0.000 1 123 24 TYR HD1 H 6.92 0.002 1 124 24 TYR HD2 H 6.92 0.002 1 125 24 TYR HE1 H 6.71 0.002 1 126 24 TYR HE2 H 6.71 0.002 1 127 25 CYS H H 9.02 0.000 1 128 25 CYS HA H 4.28 0.001 1 129 25 CYS HB2 H 2.84 0.000 1 130 25 CYS HB3 H 2.84 0.000 1 131 26 ARG H H 7.64 0.002 1 132 26 ARG HA H 4.11 0.000 1 133 26 ARG HB2 H 1.85 0.000 1 134 26 ARG HB3 H 1.70 0.000 1 135 26 ARG HG2 H 1.45 0.000 1 136 26 ARG HG3 H 0.93 0.000 1 137 26 ARG HD2 H 3.10 0.000 1 138 26 ARG HD3 H 3.10 0.000 1 139 26 ARG HE H 7.03 0.000 1 140 27 ARG H H 8.75 0.001 1 141 27 ARG HA H 3.88 0.002 1 142 27 ARG HB2 H 1.81 0.000 1 143 27 ARG HB3 H 1.68 0.000 1 144 27 ARG HG2 H 1.53 0.000 1 145 27 ARG HG3 H 1.53 0.000 1 146 27 ARG HD2 H 3.35 0.000 1 147 27 ARG HD3 H 3.21 0.000 1 148 27 ARG HE H 7.41 0.001 1 149 28 ASP H H 8.33 0.000 1 150 28 ASP HA H 4.34 0.000 1 151 28 ASP HB2 H 2.42 0.000 1 152 28 ASP HB3 H 2.88 0.000 1 153 29 PHE H H 7.33 0.002 1 154 29 PHE HA H 4.90 0.000 1 155 29 PHE HB2 H 3.17 0.000 1 156 29 PHE HB3 H 3.41 0.000 1 157 29 PHE HD1 H 7.20 0.001 1 158 29 PHE HD2 H 7.20 0.001 1 159 29 PHE HE1 H 7.42 0.000 1 160 29 PHE HE2 H 7.42 0.000 1 161 30 PRO HA H 4.26 0.000 1 162 30 PRO HB2 H 2.38 0.000 1 163 30 PRO HB3 H 2.28 0.000 1 164 30 PRO HG2 H 2.06 0.002 1 165 30 PRO HG3 H 2.00 0.002 1 166 30 PRO HD2 H 3.97 0.000 1 167 30 PRO HD3 H 3.86 0.000 1 168 31 GLY H H 8.55 0.000 1 169 31 GLY HA2 H 3.76 0.000 1 170 31 GLY HA3 H 3.76 0.000 1 171 32 SER H H 8.06 0.001 1 172 32 SER HA H 4.06 0.002 1 173 32 SER HB2 H 3.03 0.000 1 174 32 SER HB3 H 2.79 0.000 1 175 33 ILE H H 8.37 0.000 1 176 33 ILE HA H 4.05 0.000 1 177 33 ILE HB H 1.73 0.001 1 178 33 ILE HG12 H 1.02 0.002 1 179 33 ILE HG13 H 1.11 0.003 1 180 33 ILE HG2 H 0.73 0.000 1 181 33 ILE HD1 H 0.55 0.002 1 182 34 PHE H H 7.97 0.002 1 183 34 PHE HA H 5.31 0.000 1 184 34 PHE HB2 H 2.94 0.000 1 185 34 PHE HB3 H 3.23 0.002 1 186 34 PHE HD1 H 7.25 0.001 1 187 34 PHE HD2 H 7.25 0.001 1 188 34 PHE HE1 H 7.30 0.001 1 189 34 PHE HE2 H 7.30 0.001 1 190 35 GLY H H 9.03 0.002 1 191 35 GLY HA2 H 3.58 0.004 1 192 35 GLY HA3 H 3.58 0.004 1 193 36 THR H H 8.05 0.002 1 194 36 THR HA H 5.12 0.000 1 195 36 THR HB H 3.60 0.000 1 196 36 THR HG2 H 1.04 0.000 1 197 37 CYS H H 9.03 0.001 1 198 37 CYS HA H 5.02 0.000 1 199 37 CYS HB2 H 3.00 0.001 1 200 37 CYS HB3 H 2.57 0.000 1 201 38 SER H H 9.69 0.001 1 202 38 SER HA H 4.98 0.002 1 203 38 SER HB2 H 3.22 0.002 1 204 38 SER HB3 H 3.78 0.000 1 205 39 ARG H H 9.13 0.001 1 206 39 ARG HA H 3.88 0.004 1 207 39 ARG HB2 H 1.78 0.000 1 208 39 ARG HB3 H 1.69 0.000 1 209 39 ARG HG2 H 1.55 0.000 1 210 39 ARG HG3 H 1.55 0.000 1 211 39 ARG HD2 H 3.05 0.004 1 212 39 ARG HD3 H 3.05 0.004 1 213 39 ARG HE H 7.09 0.000 1 214 40 ARG H H 8.35 0.003 1 215 40 ARG HA H 4.13 0.000 1 216 40 ARG HB2 H 1.38 0.119 1 217 40 ARG HB3 H 1.35 0.000 1 218 40 ARG HG2 H 1.29 0.119 1 219 40 ARG HG3 H 1.35 0.000 1 220 41 ASN H H 8.35 0.002 1 221 41 ASN HA H 4.64 0.001 1 222 41 ASN HB2 H 2.71 0.000 1 223 41 ASN HB3 H 2.64 0.000 1 224 42 PHE H H 8.16 0.002 1 225 42 PHE HA H 4.53 0.003 1 226 42 PHE HB2 H 3.13 0.001 1 227 42 PHE HB3 H 2.96 0.003 1 stop_ save_