data_6327 #Corrected using PDB structure: 1WO5A # #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 # 23 C HA 3.98 4.70 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.02 N/A N/A N/A N/A 0.01 # #bmr6327.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6327.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 +/-0.18 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.702 N/A N/A N/A N/A 0.164 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.138 N/A N/A N/A N/A 0.417 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assessment of the robustness of a serendipitous zinc-binding fold: mutagenesis and protein grafting ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharpe B. K. . 2 Liew C. K. . 3 Wilce J. A. . 4 Crossley M. . . 5 Matthews J. M. . 6 Mackay J. P. . stop_ _BMRB_accession_number 6327 _BMRB_flat_file_name bmr6327.str _Entry_type new _Submission_date 2004-09-24 _Accession_date 2004-09-24 _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' 103 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Assessment of the robustness of a serendipitous zinc-binding fold: mutagenesis and protein grafting ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15698569 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharpe B. K. . 2 Liew C. K. . 3 Kwan A. H. . 4 Wilce J. A. . 5 Crossley M. . . 6 Matthews J. M. . 7 Mackay J. P. . stop_ _Journal_abbreviation "Structure" _Journal_volume 13 _Journal_issue 2 _Page_first 257 _Page_last 266 _Year 2005 loop_ _Keyword "zinc finger" "protein design" stop_ save_ ################################## # Molecular system description # ################################## save_system_DFF2 _Saveframe_category molecular_system _Mol_system_name "CREB Binding Protein (E.C.2.3.1.48)" _Abbreviation_common "CREB Binding Protein (E.C.2.3.1.48)" _Enzyme_commission_number E.C.2.3.1.48 loop_ _Mol_system_component_name _Mol_label "CREB Binding Protein" $DFF2 'ZINC (II) ION' $ZN_2+ stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1WO5 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_DFF2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "CREB Binding Protein (E.C.2.3.1.48)" _Name_variant . _Abbreviation_common "CREB Binding Protein (E.C.2.3.1.48)" _Mol_thiol_state 'all other bound' ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; RVIACFLKVCAAAANVAAHM THCAK ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 VAL 3 ILE 4 ALA 5 CYS 6 PHE 7 LEU 8 LYS 9 VAL 10 CYS 11 ALA 12 ALA 13 ALA 14 ALA 15 ASN 16 VAL 17 ALA 18 ALA 19 HIS 20 MET 21 THR 22 HIS 23 CYS 24 ALA 25 LYS stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-08-18 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 1WO5 "A Chain A, Solution Structure Of DesignedFunctional Finger 2 (Dff2): Designed Mutant Based OnNon-Native Chance Domain" 100.00 25 100 100 5e-07 stop_ save_ ############# # Ligands # ############# save_ZN_2+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ZINC (II) ION' _Abbreviation_common Zn _Name_IUPAC . _BMRB_code ZN_2+ _PDB_code ZN _Mol_empirical_formula ZN1 _Mol_charge 2+ _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN ? 2+ ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _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 coordination "CREB Binding Protein" 5 CYS SG 'ZINC (II) ION' ? ? ZN_2+ single coordination "CREB Binding Protein" 10 CYS SG 'ZINC (II) ION' ? ? ZN_2+ single coordination "CREB Binding Protein" 19 HIS ND1 'ZINC (II) ION' ? ? ZN_2+ single coordination "CREB Binding Protein" 23 CYS SG 'ZINC (II) ION' ? ? ZN_2+ stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DFF2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $DFF2 "Chemically synthesized" . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DFF2 0.3 mM . TCEP 0.5 mM . ZnSO4 1 mM . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.5 loop_ _Task processing stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "data analysis" stop_ _Details "Bartels et al" save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "data analysis" stop_ _Details "Guntert et al" save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; DQF-COSY 2D TOCSY 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 . pH temperature 275 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.00 . . . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "CREB Binding Protein" 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 ARG HA H 3.96 0.001 . 2 1 ARG HB2 H 1.85 0.000 . 3 1 ARG HG2 H 1.73 0.001 . 4 1 ARG HG3 H 1.60 0.001 . 5 1 ARG HD2 H 3.20 0.000 . 6 2 VAL HB H 1.68 0.000 . 7 2 VAL HG1 H 0.88 0.001 . 8 2 VAL HG2 H 0.76 0.000 . 9 3 ILE H H 7.23 0.000 . 10 3 ILE HA H 4.07 0.002 . 11 3 ILE HB H 1.84 0.002 . 12 3 ILE HG2 H 0.84 0.001 . 13 3 ILE HG12 H 1.20 0.001 . 14 3 ILE HD1 H 1.38 0.002 . 15 4 ALA H H 7.47 0.000 . 16 4 ALA HA H 4.57 0.007 . 17 4 ALA HB H 1.33 0.002 . 18 5 CYS H H 7.43 0.000 . 19 5 CYS HA H 3.95 0.002 . 20 5 CYS HB2 H 2.86 0.001 . 21 5 CYS HB3 H 2.71 0.001 . 22 6 PHE H H 7.89 0.003 . 23 6 PHE HA H 4.54 0.000 . 24 6 PHE HB2 H 3.26 0.001 . 25 6 PHE HD1 H 7.35 0.000 . 26 6 PHE HE1 H 7.40 0.000 . 27 7 LEU H H 8.95 0.000 . 28 7 LEU HA H 4.48 0.001 . 29 7 LEU HB2 H 2.16 0.001 . 30 7 LEU HB3 H 1.27 0.002 . 31 7 LEU HG H 1.13 0.001 . 32 7 LEU HD1 H 0.74 0.001 . 33 7 LEU HD2 H 0.36 0.001 . 34 8 LYS H H 8.55 0.000 . 35 8 LYS HA H 3.89 0.004 . 36 8 LYS HB2 H 2.04 0.000 . 37 8 LYS HG2 H 0.99 0.000 . 38 10 CYS H H 6.86 0.001 . 39 10 CYS HA H 4.17 0.001 . 40 10 CYS HB2 H 3.69 0.003 . 41 10 CYS HB3 H 2.95 0.001 . 42 11 ALA H H 8.10 0.001 . 43 11 ALA HA H 4.17 0.000 . 44 11 ALA HB H 1.40 0.002 . 45 12 ALA H H 7.93 0.000 . 46 12 ALA HA H 4.08 0.001 . 47 12 ALA HB H 1.43 0.000 . 48 13 ALA H H 7.44 0.001 . 49 13 ALA HA H 4.17 0.000 . 50 13 ALA HB H 1.54 0.001 . 51 14 ALA H H 7.92 0.001 . 52 14 ALA HA H 3.74 0.000 . 53 14 ALA HB H 1.36 0.000 . 54 15 ASN H H 8.86 0.001 . 55 15 ASN HA H 4.91 0.000 . 56 15 ASN HB2 H 3.04 0.001 . 57 15 ASN HB3 H 2.57 0.000 . 58 15 ASN HD21 H 7.85 0.001 . 59 15 ASN HD22 H 7.07 0.001 . 60 16 VAL H H 8.88 0.001 . 61 16 VAL HA H 3.46 0.001 . 62 16 VAL HB H 2.04 0.000 . 63 16 VAL HG1 H 1.12 0.001 . 64 16 VAL HG2 H 1.03 0.001 . 65 17 ALA H H 8.36 0.002 . 66 17 ALA HA H 4.08 0.000 . 67 17 ALA HB H 1.44 0.000 . 68 18 ALA H H 7.88 0.001 . 69 18 ALA HA H 4.12 0.000 . 70 18 ALA HB H 1.45 0.000 . 71 19 HIS H H 7.86 0.001 . 72 19 HIS HA H 3.84 0.000 . 73 19 HIS HB2 H 3.12 0.001 . 74 19 HIS HB3 H 2.98 0.001 . 75 19 HIS HD2 H 6.77 0.001 . 76 19 HIS HE1 H 7.77 0.001 . 77 20 MET H H 8.12 0.001 . 78 20 MET HA H 4.14 0.003 . 79 20 MET HB2 H 2.11 0.002 . 80 20 MET HG2 H 2.77 0.001 . 81 21 THR H H 7.07 0.001 . 82 21 THR HA H 4.09 0.003 . 83 21 THR HB H 4.26 0.000 . 84 21 THR HG2 H 1.35 0.000 . 85 22 HIS H H 7.21 0.004 . 86 22 HIS HA H 5.01 0.001 . 87 22 HIS HB2 H 3.58 0.001 . 88 22 HIS HB3 H 2.84 0.000 . 89 22 HIS HD2 H 6.47 0.000 . 90 22 HIS HE1 H 7.88 0.002 . 91 23 CYS H H 7.12 0.001 . 92 23 CYS HA H 3.96 0.002 . 93 23 CYS HB2 H 2.34 0.000 . 94 23 CYS HB3 H 2.20 0.000 . 95 24 ALA H H 8.57 0.001 . 96 24 ALA HA H 4.48 0.000 . 97 24 ALA HB H 1.46 0.000 . 98 25 LYS H H 8.35 0.000 . 99 25 LYS HA H 4.17 0.002 . 100 25 LYS HB2 H 1.86 0.001 . 101 25 LYS HG2 H 1.45 0.000 . 102 25 LYS HD2 H 1.75 0.000 . 103 25 LYS HE2 H 3.01 0.002 . stop_ save_