data_374 #Corrected using PDB structure: 1AHL_ # #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 # 17 T HA 4.27 3.33 # 28 G HA 4.73 3.45 # 47 C HA 5.92 5.19 # 49 Q HA 4.02 3.02 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.00 N/A N/A N/A N/A -0.13 # #bmr374.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr374.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 #+/-0.06 N/A N/A N/A N/A +/-0.14 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.704 N/A N/A N/A N/A 0.515 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.203 N/A N/A N/A N/A 0.452 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential 1H-NMR assignments and secondary structure of the sea anemone polypeptide anthopleurin-A ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mabbutt Bridget C. . 2 Norton Raymond S. . stop_ _BMRB_accession_number 374 _BMRB_flat_file_name bmr374.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _NMR_STAR_version 2.1 _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' 256 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 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 ; Mabbutt, Bridget C., Norton, Raymond S., "Sequential 1H-NMR assignments and secondary structure of the sea anemone polypeptide anthopleurin-A," Eur. J. Biochem. 187, 555-563 (1990). ; _Citation_title ; Sequential 1H-NMR assignments and secondary structure of the sea anemone polypeptide anthopleurin-A ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mabbutt Bridget C. . 2 Norton Raymond S. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 187 _Page_first 555 _Page_last 563 _Year 1990 save_ ################################## # Molecular system description # ################################## save_system_anthopleurin-A _Saveframe_category molecular_system _Mol_system_name anthopleurin-A _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label anthopleurin-A $anthopleurin-A stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1AHL "Anthopleurin-A,Nmr, 20 Structures" . stop_ save_ ######################## # Monomeric polymers # ######################## save_anthopleurin-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common anthopleurin-A _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GVSCLCDSDGPSVRGNTLSG TLWLYPSGCPSGWHNCKAHG PTIGWCCKQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 SER 4 CYS 5 LEU 6 CYS 7 ASP 8 SER 9 ASP 10 GLY 11 PRO 12 SER 13 VAL 14 ARG 15 GLY 16 ASN 17 THR 18 LEU 19 SER 20 GLY 21 THR 22 LEU 23 TRP 24 LEU 25 TYR 26 PRO 27 SER 28 GLY 29 CYS 30 PRO 31 SER 32 GLY 33 TRP 34 HIS 35 ASN 36 CYS 37 LYS 38 ALA 39 HIS 40 GLY 41 PRO 42 THR 43 ILE 44 GLY 45 TRP 46 CYS 47 CYS 48 LYS 49 GLN stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 1AHL "Anthopleurin-A,Nmr, 20 Structures" 100.00 49 100 100 7e-27 PIR NAXA "anthopleurin A - sea anemone (Anthopleuraxanthogrammica)" 100.00 49 100 100 7e-27 SWISS-PROT P01530 "TXAA_ANTXA Anthopleurin A (Toxin AP-A)" 100.00 49 100 100 7e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species ? ? ? ? ? stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $anthopleurin-A 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . 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 loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value DSS H ppm 0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts 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 'anthopleurin-A' 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 1 GLY HA2 H 3.53 . 2 2 1 GLY HA3 H 3.73 . 2 3 2 VAL H H 8.60 . 1 4 2 VAL HA H 4.17 . 1 5 2 VAL HB H 2.00 . 1 6 2 VAL HG1 H 0.88 . 2 7 2 VAL HG2 H 0.92 . 2 8 3 SER H H 8.35 . 1 9 3 SER HA H 5.09 . 1 10 3 SER HB2 H 3.77 . 2 11 3 SER HB3 H 3.98 . 2 12 4 CYS H H 8.17 . 1 13 4 CYS HA H 4.79 . 1 14 4 CYS HB2 H 3.11 . 2 15 4 CYS HB3 H 3.24 . 2 16 5 LEU H H 8.31 . 1 17 5 LEU HA H 4.59 . 1 18 5 LEU HB2 H 1.40 . 2 19 5 LEU HB3 H 1.79 . 2 20 5 LEU HG H 1.64 . 1 21 5 LEU HD1 H 0.88 . 2 22 5 LEU HD2 H 0.99 . 2 23 6 CYS H H 9.11 . 1 24 6 CYS HA H 4.68 . 1 25 6 CYS HB2 H 2.65 . 2 26 6 CYS HB3 H 3.44 . 2 27 7 ASP H H 8.61 . 1 28 7 ASP HA H 4.53 . 1 29 7 ASP HB2 H 2.79 . 2 30 7 ASP HB3 H 2.86 . 2 31 8 SER HA H 4.24 . 1 32 8 SER HB2 H 3.80 . 2 33 8 SER HB3 H 4.10 . 2 34 9 ASP H H 7.74 . 1 35 9 ASP HA H 4.65 . 1 36 9 ASP HB2 H 3.01 . 2 37 9 ASP HB3 H 3.10 . 2 38 10 GLY H H 7.75 . 1 39 10 GLY HA2 H 4.04 . 2 40 10 GLY HA3 H 4.29 . 2 41 11 PRO HA H 4.48 . 1 42 11 PRO HB2 H 1.97 . 2 43 11 PRO HB3 H 2.28 . 2 44 11 PRO HG2 H 2.03 . 1 45 11 PRO HG3 H 2.03 . 1 46 11 PRO HD2 H 3.68 . 2 47 11 PRO HD3 H 3.63 . 2 48 12 SER H H 8.25 . 1 49 12 SER HA H 4.51 . 1 50 12 SER HB2 H 3.86 . 2 51 12 SER HB3 H 3.92 . 2 52 13 VAL H H 8.11 . 1 53 13 VAL HA H 4.15 . 1 54 13 VAL HB H 2.18 . 1 55 13 VAL HG1 H 0.97 . 2 56 13 VAL HG2 H 0.95 . 2 57 14 ARG H H 8.23 . 1 58 14 ARG HA H 4.28 . 1 59 14 ARG HB2 H 1.88 . 2 60 14 ARG HB3 H 1.78 . 2 61 14 ARG HG2 H 1.61 . 2 62 14 ARG HG3 H 1.67 . 2 63 14 ARG HD2 H 3.21 . 1 64 14 ARG HD3 H 3.21 . 1 65 14 ARG HE H 7.21 . 1 66 15 GLY H H 8.36 . 1 67 15 GLY HA2 H 3.82 . 2 68 15 GLY HA3 H 4.09 . 2 69 16 ASN H H 8.10 . 1 70 16 ASN HA H 4.84 . 1 71 16 ASN HB2 H 2.76 . 2 72 16 ASN HB3 H 2.85 . 2 73 16 ASN HD21 H 6.90 . 2 74 16 ASN HD22 H 7.58 . 2 75 17 THR H H 8.16 . 1 76 17 THR HA H 4.27 . 1 77 17 THR HB H 4.14 . 1 78 17 THR HG2 H 1.17 . 1 79 18 LEU H H 8.09 . 1 80 18 LEU HA H 4.53 . 1 81 18 LEU HB2 H 1.51 . 2 82 18 LEU HB3 H 1.62 . 2 83 18 LEU HG H 1.58 . 1 84 18 LEU HD1 H 0.75 . 2 85 18 LEU HD2 H 0.83 . 2 86 19 SER H H 9.98 . 1 87 19 SER HA H 4.70 . 1 88 19 SER HB2 H 3.83 . 2 89 19 SER HB3 H 4.05 . 2 90 20 GLY H H 8.55 . 1 91 20 GLY HA2 H 3.90 . 2 92 20 GLY HA3 H 4.65 . 2 93 21 THR H H 9.75 . 1 94 21 THR HA H 4.69 . 1 95 21 THR HB H 3.88 . 1 96 21 THR HG2 H 0.40 . 1 97 22 LEU H H 8.57 . 1 98 22 LEU HA H 4.96 . 1 99 22 LEU HB2 H 0.77 . 2 100 22 LEU HB3 H 1.59 . 2 101 22 LEU HG H 1.20 . 1 102 22 LEU HD1 H 0.73 . 2 103 22 LEU HD2 H 0.80 . 2 104 23 TRP H H 9.69 . 1 105 23 TRP HA H 4.59 . 1 106 23 TRP HB2 H 2.94 . 1 107 23 TRP HB3 H 2.94 . 1 108 23 TRP HD1 H 6.63 . 1 109 23 TRP HE3 H 7.27 . 1 110 23 TRP HZ2 H 6.66 . 1 111 23 TRP HZ3 H 7.06 . 1 112 23 TRP HH2 H 7.05 . 1 113 24 LEU H H 8.78 . 1 114 24 LEU HA H 4.59 . 1 115 24 LEU HB2 H 1.55 . 2 116 24 LEU HB3 H 1.67 . 2 117 24 LEU HG H 1.49 . 1 118 24 LEU HD1 H 0.69 . 2 119 24 LEU HD2 H 0.81 . 2 120 25 TYR H H 6.96 . 1 121 25 TYR HA H 4.99 . 1 122 25 TYR HB2 H 3.09 . 2 123 25 TYR HB3 H 3.34 . 2 124 25 TYR HD1 H 7.16 . 1 125 25 TYR HD2 H 7.16 . 1 126 25 TYR HE1 H 6.75 . 1 127 25 TYR HE2 H 6.75 . 1 128 26 PRO HA H 4.59 . 1 129 26 PRO HB2 H 2.07 . 2 130 26 PRO HB3 H 2.44 . 2 131 26 PRO HG2 H 2.13 . 1 132 26 PRO HG3 H 2.13 . 1 133 26 PRO HD2 H 3.83 . 2 134 26 PRO HD3 H 4.02 . 2 135 27 SER H H 7.76 . 1 136 27 SER HA H 4.33 . 1 137 27 SER HB2 H 3.79 . 2 138 27 SER HB3 H 3.92 . 2 139 28 GLY H H 6.93 . 1 140 28 GLY HA2 H 1.26 . 2 141 28 GLY HA3 H 3.47 . 2 142 29 CYS H H 7.88 . 1 143 29 CYS HA H 4.07 . 1 144 29 CYS HB2 H 2.48 . 2 145 29 CYS HB3 H 2.56 . 2 146 30 PRO HA H 4.08 . 1 147 30 PRO HB2 H 1.45 . 1 148 30 PRO HB3 H 1.45 . 1 149 30 PRO HG2 H 0.51 . 2 150 30 PRO HG3 H 0.05 . 2 151 30 PRO HD2 H 2.04 . 2 152 30 PRO HD3 H 2.39 . 2 153 31 SER H H 8.10 . 1 154 31 SER HA H 4.12 . 1 155 31 SER HB2 H 3.77 . 1 156 31 SER HB3 H 3.77 . 1 157 32 GLY H H 8.91 . 1 158 32 GLY HA2 H 3.62 . 2 159 32 GLY HA3 H 4.36 . 2 160 33 TRP H H 8.44 . 1 161 33 TRP HA H 4.72 . 1 162 33 TRP HB2 H 2.85 . 2 163 33 TRP HB3 H 3.12 . 2 164 33 TRP HD1 H 6.96 . 1 165 33 TRP HE1 H 10.40 . 1 166 33 TRP HE3 H 7.22 . 1 167 33 TRP HZ2 H 7.80 . 1 168 33 TRP HZ3 H 7.51 . 1 169 33 TRP HH2 H 7.47 . 1 170 34 HIS H H 9.21 . 1 171 34 HIS HA H 5.15 . 1 172 34 HIS HB2 H 3.22 . 2 173 34 HIS HB3 H 3.32 . 2 174 34 HIS HD2 H 7.14 . 1 175 34 HIS HE1 H 8.46 . 1 176 35 ASN H H 9.24 . 1 177 35 ASN HA H 4.86 . 1 178 35 ASN HB2 H 2.95 . 2 179 35 ASN HB3 H 3.12 . 2 180 35 ASN HD21 H 7.59 . 2 181 35 ASN HD22 H 7.86 . 2 182 36 CYS H H 9.66 . 1 183 36 CYS HA H 5.43 . 1 184 36 CYS HB2 H 3.27 . 2 185 36 CYS HB3 H 3.50 . 2 186 37 LYS H H 8.38 . 1 187 37 LYS HA H 4.85 . 1 188 37 LYS HB2 H 2.03 . 2 189 37 LYS HB3 H 1.63 . 2 190 37 LYS HG2 H 1.50 . 1 191 37 LYS HG3 H 1.50 . 1 192 37 LYS HE2 H 3.10 . 1 193 37 LYS HE3 H 3.10 . 1 194 38 ALA H H 9.86 . 1 195 38 ALA HA H 4.08 . 1 196 38 ALA HB H 1.32 . 1 197 39 HIS H H 8.46 . 1 198 39 HIS HA H 4.85 . 1 199 39 HIS HB2 H 3.04 . 2 200 39 HIS HB3 H 3.22 . 2 201 39 HIS HD2 H 7.33 . 1 202 39 HIS HE1 H 8.61 . 1 203 40 GLY H H 8.37 . 1 204 40 GLY HA2 H 3.44 . 2 205 40 GLY HA3 H 4.16 . 2 206 41 PRO HA H 4.46 . 1 207 41 PRO HB2 H 1.85 . 2 208 41 PRO HB3 H 2.06 . 2 209 42 THR H H 8.24 . 1 210 42 THR HA H 3.81 . 1 211 42 THR HB H 4.08 . 1 212 42 THR HG2 H 1.21 . 1 213 43 ILE H H 7.24 . 1 214 43 ILE HA H 4.06 . 1 215 43 ILE HB H 1.60 . 1 216 43 ILE HG12 H 1.00 . 2 217 43 ILE HG13 H 1.33 . 2 218 43 ILE HG2 H 0.73 . 1 219 43 ILE HD1 H 0.78 . 1 220 44 GLY H H 7.79 . 1 221 44 GLY HA2 H 3.53 . 2 222 44 GLY HA3 H 3.87 . 2 223 45 TRP H H 8.29 . 1 224 45 TRP HA H 4.80 . 1 225 45 TRP HB2 H 2.79 . 2 226 45 TRP HB3 H 3.17 . 2 227 45 TRP HD1 H 7.21 . 1 228 45 TRP HE1 H 9.26 . 1 229 45 TRP HE3 H 7.80 . 1 230 45 TRP HZ2 H 7.43 . 1 231 45 TRP HZ3 H 7.15 . 1 232 45 TRP HH2 H 7.24 . 1 233 46 CYS H H 10.71 . 1 234 46 CYS HA H 5.26 . 1 235 46 CYS HB2 H 2.52 . 2 236 46 CYS HB3 H 3.14 . 2 237 47 CYS H H 8.95 . 1 238 47 CYS HA H 5.92 . 1 239 47 CYS HB2 H 3.34 . 1 240 47 CYS HB3 H 3.34 . 1 241 48 LYS H H 9.48 . 1 242 48 LYS HA H 5.18 . 1 243 48 LYS HB2 H 1.86 . 2 244 48 LYS HB3 H 1.79 . 2 245 48 LYS HG2 H 1.59 . 1 246 48 LYS HG3 H 1.59 . 1 247 48 LYS HD2 H 1.89 . 1 248 48 LYS HD3 H 1.89 . 1 249 48 LYS HE2 H 3.05 . 1 250 48 LYS HE3 H 3.05 . 1 251 49 GLN H H 8.18 . 1 252 49 GLN HA H 4.02 . 1 253 49 GLN HB2 H 1.24 . 2 254 49 GLN HB3 H 1.57 . 2 255 49 GLN HG2 H 0.26 . 2 256 49 GLN HG3 H 0.71 . 2 stop_ save_