data_5 #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 # 28 G HA 4.71 3.45 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 N/A N/A N/A N/A N/A # #bmr5.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5.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 N/A # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.731 N/A N/A N/A N/A N/A # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.205 N/A N/A N/A N/A N/A # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Specific assignment of resonances in the 1H nuclear magnetic resonance spectrum of the polypeptide cardiac stimulant anthopleurin-A ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gooley Paul R. . 2 Norton Raymond S. . stop_ _BMRB_accession_number 5 _BMRB_flat_file_name bmr5.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' 171 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 ; Gooley, Paul R., Norton, Raymond S., "Specific assignment of resonances in the 1H nuclear magnetic resonance spectrum of the polypeptide cardiac stimulant anthopleurin-A," Eur. J. Biochem. 153, 529-539 (1985). ; _Citation_title ; Specific assignment of resonances in the 1H nuclear magnetic resonance spectrum of the polypeptide cardiac stimulant 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 Gooley Paul R. . 2 Norton Raymond S. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 153 _Page_first 529 _Page_last 539 _Year 1985 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 _Strain $anthopleurin-A 'sea anemone' ? Anthopleura xanthogrammica generic 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 4.7 . na temperature 315 . 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 3.55 . 2 2 1 GLY HA3 H 3.76 . 2 3 2 VAL H H 8.52 . 1 4 2 VAL HA H 4.20 . 1 5 2 VAL HB H 2.02 . 1 6 2 VAL HG1 H 0.88 . 2 7 2 VAL HG2 H 0.92 . 2 8 3 SER H H 8.25 . 1 9 3 SER HA H 5.06 . 1 10 3 SER HB2 H 3.81 . 2 11 3 SER HB3 H 3.96 . 2 12 4 CYS H H 8.15 . 1 13 4 CYS HA H 4.84 . 1 14 4 CYS HB2 H 2.76 . 2 15 4 CYS HB3 H 2.88 . 2 16 5 LEU H H 8.72 . 1 17 5 LEU HA H 4.60 . 1 18 5 LEU HB2 H 1.48 . 1 19 5 LEU HB3 H 1.48 . 1 20 5 LEU HG H 1.62 . 1 21 5 LEU HD1 H 0.88 . 2 22 5 LEU HD2 H 0.98 . 2 23 6 CYS HB2 H 2.64 . 2 24 6 CYS HB3 H 3.46 . 2 25 7 ASP HA H 4.62 . 1 26 7 ASP HB2 H 2.08 . 2 27 7 ASP HB3 H 2.48 . 2 28 8 SER H H 7.64 . 1 29 8 SER HA H 4.34 . 1 30 8 SER HB2 H 3.77 . 1 31 8 SER HB3 H 3.77 . 1 32 12 SER H H 8.19 . 1 33 12 SER HA H 4.54 . 1 34 12 SER HB2 H 3.90 . 1 35 12 SER HB3 H 3.90 . 1 36 13 VAL H H 8.02 . 1 37 13 VAL HA H 4.15 . 1 38 13 VAL HB H 2.19 . 1 39 13 VAL HG1 H 0.94 . 2 40 13 VAL HG2 H 0.97 . 2 41 14 ARG H H 8.17 . 1 42 14 ARG HA H 4.34 . 1 43 14 ARG HB2 H 1.87 . 2 44 14 ARG HB3 H 1.76 . 2 45 14 ARG HG2 H 1.64 . 1 46 14 ARG HG3 H 1.64 . 1 47 14 ARG HD2 H 3.20 . 1 48 14 ARG HD3 H 3.20 . 1 49 14 ARG HE H 7.18 . 1 50 17 THR H H 8.14 . 1 51 17 THR HA H 3.89 . 1 52 17 THR HB H 4.09 . 1 53 17 THR HG2 H 1.21 . 1 54 21 THR HA H 4.70 . 1 55 21 THR HB H 3.90 . 1 56 21 THR HG2 H 0.37 . 1 57 22 LEU H H 8.51 . 1 58 22 LEU HA H 4.96 . 1 59 22 LEU HB2 H 1.61 . 1 60 22 LEU HB3 H 1.61 . 1 61 22 LEU HG H 1.22 . 1 62 22 LEU HD1 H 0.75 . 2 63 22 LEU HD2 H 0.79 . 2 64 23 TRP HA H 4.60 . 1 65 23 TRP HB2 H 2.94 . 1 66 23 TRP HB3 H 2.94 . 1 67 23 TRP HD1 H 6.66 . 1 68 23 TRP HE3 H 7.29 . 1 69 23 TRP HZ2 H 6.67 . 1 70 23 TRP HZ3 H 7.06 . 1 71 23 TRP HH2 H 7.06 . 1 72 25 TYR H H 6.98 . 1 73 25 TYR HA H 4.98 . 1 74 25 TYR HB2 H 3.10 . 2 75 25 TYR HB3 H 3.33 . 2 76 25 TYR HD1 H 7.16 . 1 77 25 TYR HD2 H 7.16 . 1 78 25 TYR HE1 H 6.75 . 1 79 25 TYR HE2 H 6.75 . 1 80 26 PRO HG2 H 2.15 . 1 81 26 PRO HG3 H 2.15 . 1 82 26 PRO HD2 H 3.76 . 2 83 26 PRO HD3 H 4.01 . 2 84 28 GLY H H 6.90 . 1 85 28 GLY HA2 H 1.31 . 2 86 28 GLY HA3 H 3.45 . 2 87 29 CYS H H 7.73 . 1 88 29 CYS HA H 4.10 . 1 89 29 CYS HB2 H 2.50 . 1 90 29 CYS HB3 H 2.50 . 1 91 31 SER H H 8.03 . 1 92 31 SER HA H 4.17 . 1 93 31 SER HB2 H 3.80 . 1 94 31 SER HB3 H 3.80 . 1 95 32 GLY H H 8.79 . 1 96 32 GLY HA2 H 3.63 . 2 97 32 GLY HA3 H 4.36 . 2 98 33 TRP H H 8.40 . 1 99 33 TRP HA H 4.71 . 1 100 33 TRP HB2 H 3.10 . 1 101 33 TRP HB3 H 3.10 . 1 102 33 TRP HD1 H 6.97 . 1 103 33 TRP HE1 H 10.33 . 1 104 33 TRP HE3 H 7.22 . 1 105 33 TRP HZ2 H 7.80 . 1 106 33 TRP HZ3 H 7.51 . 1 107 33 TRP HH2 H 7.46 . 1 108 34 HIS H H 9.25 . 1 109 34 HIS HA H 5.12 . 1 110 34 HIS HB2 H 3.22 . 2 111 34 HIS HB3 H 3.31 . 2 112 34 HIS HD2 H 7.15 . 1 113 34 HIS HE1 H 8.48 . 1 114 35 ASN H H 9.16 . 1 115 35 ASN HA H 4.92 . 1 116 36 CYS H H 9.62 . 1 117 36 CYS HA H 5.43 . 1 118 36 CYS HB2 H 3.28 . 2 119 36 CYS HB3 H 3.51 . 2 120 37 LYS HD2 H 1.82 . 1 121 37 LYS HD3 H 1.82 . 1 122 37 LYS HE2 H 3.03 . 1 123 37 LYS HE3 H 3.03 . 1 124 38 ALA HA H 4.10 . 1 125 38 ALA HB H 1.33 . 1 126 39 HIS H H 8.28 . 1 127 39 HIS HA H 4.79 . 1 128 39 HIS HB2 H 3.00 . 2 129 39 HIS HB3 H 3.22 . 2 130 39 HIS HD2 H 7.33 . 1 131 39 HIS HE1 H 8.62 . 1 132 42 THR H H 8.06 . 1 133 42 THR HA H 4.29 . 1 134 42 THR HB H 4.19 . 1 135 42 THR HG2 H 1.18 . 1 136 43 ILE H H 7.39 . 1 137 43 ILE HA H 4.06 . 1 138 43 ILE HB H 1.73 . 1 139 43 ILE HG12 H 1.02 . 2 140 43 ILE HG13 H 1.34 . 2 141 43 ILE HG2 H 0.78 . 1 142 43 ILE HD1 H 0.78 . 1 143 44 GLY H H 7.68 . 1 144 44 GLY HA2 H 3.56 . 2 145 44 GLY HA3 H 3.88 . 2 146 45 TRP H H 8.27 . 1 147 45 TRP HA H 4.84 . 1 148 45 TRP HB2 H 2.82 . 2 149 45 TRP HB3 H 3.16 . 2 150 45 TRP HD1 H 7.22 . 1 151 45 TRP HE1 H 9.28 . 1 152 45 TRP HE3 H 7.80 . 1 153 45 TRP HZ2 H 7.44 . 1 154 45 TRP HZ3 H 7.16 . 1 155 45 TRP HH2 H 7.22 . 1 156 46 CYS H H 10.55 . 1 157 46 CYS HA H 5.26 . 1 158 46 CYS HB2 H 3.16 . 2 159 46 CYS HB3 H 2.53 . 2 160 47 CYS H H 8.96 . 1 161 47 CYS HA H 5.88 . 1 162 47 CYS HB2 H 3.32 . 1 163 47 CYS HB3 H 3.32 . 1 164 48 LYS H H 9.48 . 1 165 48 LYS HA H 5.20 . 1 166 48 LYS HB2 H 1.98 . 1 167 48 LYS HB3 H 1.98 . 1 168 48 LYS HD2 H 1.82 . 1 169 48 LYS HD3 H 1.82 . 1 170 48 LYS HE2 H 3.03 . 1 171 48 LYS HE3 H 3.03 . 1 stop_ save_