data_4702 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Negative Regulatory Domain of p53 bound to S100B ; _BMRB_accession_number 4702 _BMRB_flat_file_name bmr4702.str _Entry_type original _Submission_date 2000-03-27 _Accession_date 2000-03-27 _Entry_origination author _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 Rustandi Richard R . 2 Baldisseri Donna M . 3 Weber David J . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-10 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2000-12-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4099 'second component of the complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Negative Regulatory Domain of p53 bound to S100B' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20336897 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rustandi Richard R . 2 Baldisseri Donna M . 3 Weber David J . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_name_full 'Nature Structural Biology' _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 570 _Page_last 574 _Year 2000 _Details . loop_ _Keyword p53 S100B(bb) NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_Ss100B-Ca(+2)_C-terminal_p53_(367-388) _Saveframe_category molecular_system _Mol_system_name 'C-terminal negative regulatory domain of p53 in complex with Ca2+ -bound S100B(bb)' _Abbreviation_common 'C-terminal p53 (367-388)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'a chain' $S100b_beta 'b chain' $S100b_beta 'Ca 1' $CA 'Ca 2' $CA 'C-terminal p53 1' $p53_(367-388) 'C-terminal p53 2' $p53_(367-388) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state tetramer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 2 'a chain' 2 'b chain' 3 'Ca 1' 3 'Ca 2' 1 'C-terminal p53 1' 1 'C-terminal p53 2' stop_ loop_ _Biological_function 'inhibit DNA binding of p53' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100b_beta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'S100B beta' _Abbreviation_common 'S100B beta' _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; SELEKAMVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DEDGDGECDFQEFMAFVSMV TTACHEFFEHE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 LEU 4 GLU 5 LYS 6 ALA 7 MET 8 VAL 9 ALA 10 LEU 11 ILE 12 ASP 13 VAL 14 PHE 15 HIS 16 GLN 17 TYR 18 SER 19 GLY 20 ARG 21 GLU 22 GLY 23 ASP 24 LYS 25 HIS 26 LYS 27 LEU 28 LYS 29 LYS 30 SER 31 GLU 32 LEU 33 LYS 34 GLU 35 LEU 36 ILE 37 ASN 38 ASN 39 GLU 40 LEU 41 SER 42 HIS 43 PHE 44 LEU 45 GLU 46 GLU 47 ILE 48 LYS 49 GLU 50 GLN 51 GLU 52 VAL 53 VAL 54 ASP 55 LYS 56 VAL 57 MET 58 GLU 59 THR 60 LEU 61 ASP 62 GLU 63 ASP 64 GLY 65 ASP 66 GLY 67 GLU 68 CYS 69 ASP 70 PHE 71 GLN 72 GLU 73 PHE 74 MET 75 ALA 76 PHE 77 VAL 78 SER 79 MET 80 VAL 81 THR 82 THR 83 ALA 84 CYS 85 HIS 86 GLU 87 PHE 88 PHE 89 GLU 90 HIS 91 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-24 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 15923 "rat S100B" 100.00 91 100.00 100.00 2.68e-56 BMRB 4001 S100beta 100.00 92 100.00 100.00 2.67e-56 BMRB 4099 "S100B beta" 100.00 91 100.00 100.00 2.68e-56 BMRB 4105 S100B 100.00 92 100.00 100.00 2.67e-56 PDB 1B4C "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" 100.00 92 100.00 100.00 2.67e-56 PDB 1DT7 "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" 100.00 92 100.00 100.00 2.67e-56 PDB 1MQ1 "Ca2+-S100b-Trtk-12 Complex" 100.00 91 97.80 98.90 2.79e-55 PDB 1MWN "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" 100.00 92 100.00 100.00 2.67e-56 PDB 1QLK "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 1SYM "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 1UWO "Calcium Form Of Human S100b, Nmr, 20 Structures" 100.00 91 97.80 98.90 2.79e-55 PDB 1XYD "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 2H61 "X-ray Structure Of Human Ca2+-loaded S100b" 100.00 92 97.80 98.90 2.88e-55 PDB 2K7O "Ca2+-s100b, Refined With Rdcs" 100.00 91 100.00 100.00 2.68e-56 PDB 2M49 "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" 100.00 91 97.80 98.90 2.79e-55 PDB 2PRU "Nmr Structure Of Human Apos100b At 10c" 100.00 91 97.80 98.90 2.79e-55 PDB 3CZT "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" 100.00 92 97.80 98.90 3.21e-55 PDB 3D0Y "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" 100.00 92 97.80 98.90 2.88e-55 PDB 3D10 "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" 100.00 92 97.80 98.90 3.21e-55 PDB 3HCM "Crystal Structure Of Human S100b In Complex With S45" 100.00 92 97.80 98.90 3.21e-55 PDB 4XYN "X-ray Structure Of Ca(2+)-s100b With Human Rage-derived W61 Peptide" 100.00 92 97.80 98.90 3.21e-55 PDB 5CSF "S100b-rsk1 Crystal Structure A" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSI "S100b-rsk1 Crystal Structure A'" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSJ "S100b-rsk1 Crystal Structure B" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSN "S100b-rsk1 Crystal Structure C" 100.00 95 97.80 98.90 3.50e-55 DBJ BAB43945 "S100B [Cricetulus griseus]" 100.00 92 97.80 98.90 2.67e-55 DBJ BAE22214 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE22413 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE36647 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE88979 "unnamed protein product [Macaca fascicularis]" 100.00 92 97.80 98.90 2.91e-55 EMBL CAA25567 "unnamed protein product [Rattus norvegicus]" 100.00 92 100.00 100.00 2.67e-56 EMBL CAG46920 "S100B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAA03075 "S100 beta protein [Mus musculus domesticus]" 100.00 92 98.90 100.00 6.61e-56 GB AAA42096 "S100 protein [Rattus norvegicus]" 100.00 92 100.00 100.00 2.67e-56 GB AAA60367 "S100 protein beta subunit [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAH01766 "S100 calcium binding protein B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAH61178 "S100 protein, beta polypeptide, neural [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 PRF 2003367B "S-100 protein:SUBUNIT=beta" 100.00 92 97.80 98.90 3.21e-55 REF NP_001076199 "protein S100-B [Oryctolagus cuniculus]" 100.00 92 97.80 98.90 3.21e-55 REF NP_001233735 "protein S100-B [Cricetulus griseus]" 100.00 92 97.80 98.90 2.67e-55 REF NP_001247455 "protein S100-B [Macaca mulatta]" 100.00 92 97.80 98.90 2.91e-55 REF NP_001270589 "uncharacterized protein LOC101925200 [Macaca fascicularis]" 100.00 92 97.80 98.90 2.91e-55 REF NP_006263 "protein S100-B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 SP P04271 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.80 98.90 3.21e-55 SP P04631 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 100.00 100.00 2.67e-56 SP P50114 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 98.90 100.00 6.61e-56 SP Q6YNR6 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.80 98.90 3.21e-55 stop_ save_ save_p53_(367-388) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C-terminal p53' _Name_variant 'p53 (367-388)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 24 _Mol_residue_sequence ; XSHLKSKKGQSTSRHKKLMF KTEX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 SER 3 HIS 4 LEU 5 LYS 6 SER 7 LYS 8 LYS 9 GLY 10 GLN 11 SER 12 THR 13 SER 14 ARG 15 HIS 16 LYS 17 LYS 18 LEU 19 MET 20 PHE 21 LYS 22 THR 23 GLU 24 NH2 stop_ _Sequence_homology_query_date 2007-10-08 _Sequence_homology_query_revised_last_date 2007-10-08 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 SWISS-PROT P04637 'P53_HUMAN Cellular tumor antigen p53 (Tumorsuppressor p53) (Phosphoprotein p53) (Antigen NY-CO-13)' 5.60 393 100 100 0.002 REF XP_511957.2 'PREDICTED: tumor protein p53 isoform6 [Pan troglodytes]' 5.43 405 100 100 0.002 REF NP_000537.3 'tumor protein p53 [Homo sapiens]' 5.60 393 100 100 0.002 REF XP_001172077.1 'PREDICTED: tumor protein p53isoform 3 [Pan troglodytes]' 5.70 386 100 100 0.002 REF XP_001172061.1 'PREDICTED: similar to p53 antigenisoform 2 [Pan troglodytes]' 8.43 261 100 100 0.002 REF XP_001172050.1 'PREDICTED: similar to p53 antigenisoform 1 [Pan troglodytes]' 8.43 261 100 100 0.002 GenBank EAW90142.1 'tumor protein p53 (Li-Fraumenisyndrome), isoform CRA_c [Homo sapiens]' 5.39 408 100 100 0.002 GenBank EAW90140.1 'tumor protein p53 (Li-Fraumenisyndrome), isoform CRA_a [Homo sapiens]' 5.58 394 100 100 0.002 GenBank ABM86630.1 'tumor protein p53 (Li-Fraumenisyndrome) [synthetic construct]' 5.60 393 100 100 0.002 GenBank ABL09846.1 'nonfunctional tumor suppressor p53[Homo sapiens]' 5.76 382 100 100 0.002 GenBank EAW90141.1 'tumor protein p53 (Li-Fraumenisyndrome), isoform CRA_b [Homo sapiens]' 40.74 54 100 100 0.002 EMBL CAA42635.1 'p53 transformation suppressor [Homosapiens]' 5.60 393 100 100 0.002 EMBL CAA42627.1 'p53 transformation suppressor [Homosapiens]' 5.60 393 100 100 0.002 EMBL CAA38095.1 'protein p53 [Homo sapiens]' 5.60 393 100 100 0.002 EMBL CAA26306.1 'unnamed protein product [Homo sapiens]' 5.60 393 100 100 0.002 EMBL CAJ28922.1 'tumor protein p53 mutant form [Homosapiens]' 5.76 382 100 100 0.002 DBJ BAC16799.1 'P53 [Homo sapiens]' 5.60 393 100 100 0.002 DBJ BAD96746.1 'tumor protein p53 variant [Homosapiens]' 13.92 158 100 100 0.002 PDB 1DT7 'X Chain X, Solution Structure Of TheC-Terminal Negative Regulatory Domain Of P53 In AComplex With Ca2+-Bound S100b(Bb)' 100.00 22 100 100 0.002 PDB 2H59 'D Chain D, Sir2 H116a-Deacetylated P53Peptide-3'-O-Acetyl Adp Ribose' 122.22 18 100 100 0.58 PDB 2H4J 'D Chain D, Sir2-Deacetylated Peptide (FromEnzymatic Turnover In Crystal)' 122.22 18 100 100 0.58 PDB 2H2F 'B Chain B, The Structural Basis For SirtuinSubstrate Affinity' 122.22 18 100 100 0.58 BMRB 4099 p53 100.00 22 100 100 0.002 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 14:21:55 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 14:49:03 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100b_beta rat 10116 Eukaryota Metazoa Rattus novergicus $p53_(367-388) 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 $S100b_beta 'recombinant technology' 'E. coli' . . HMS174(DE3) . $p53_(367-388) 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'p53 peptide (367-388) in complex with Ca 2+-bound S100B(bb)"' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $p53_(367-388) . mM 3 7 . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.0 loop_ _Task 'Process and analyse the NMR data' stop_ _Details 'free from F. Delaglio' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_12C_filter_NOESY_and_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 12C filter NOESY and TOCSY' _Sample_label $sample_1 save_ save_2D_12C,_14N_filter_NOESY_and_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 12C, 14N filter NOESY and TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_and_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY and 2D TOCSY' _Sample_label $sample_1 save_ save_2D_14N_filter_NOESY_and_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 14N filter NOESY and TOCSY' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details '3 mmm probe was used' save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY and 2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details '3 mmm probe was used' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 14N filter NOESY and TOCSY' _BMRB_pulse_sequence_accession_number . _Details '3 mmm probe was used' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 12C filter NOESY and TOCSY' _BMRB_pulse_sequence_accession_number . _Details '3 mmm probe was used' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 12C, 14N filter NOESY and TOCSY' _BMRB_pulse_sequence_accession_number . _Details '3 mmm probe was used' save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_p53_peptide_shift _Saveframe_category assigned_chemical_shifts _Details ; Chemical shifts for the other component of the complex (S100b_beta chains) are available at BMRB entry 4099. Here only the chemical shifts corresponding to the peptide are shown ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'C-terminal p53 1' _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 . 2 SER H H 8.42 0.02 . 2 . 2 SER HA H 4.51 0.02 . 3 . 2 SER HB2 H 3.93 0.02 . 4 . 2 SER HB3 H 3.87 0.02 . 5 . 4 LEU H H 8.31 0.02 . 6 . 4 LEU HA H 4.35 0.02 . 7 . 4 LEU HB2 H 1.61 0.02 . 8 . 4 LEU HB3 H 1.61 0.02 . 9 . 4 LEU HG H 1.31 0.02 . 10 . 4 LEU HD1 H 0.90 0.02 . 11 . 4 LEU HD2 H 0.85 0.02 . 12 . 6 SER H H 8.11 0.02 . 13 . 6 SER HA H 4.43 0.02 . 14 . 6 SER HB2 H 3.87 0.02 . 15 . 6 SER HB3 H 3.82 0.02 . 16 . 9 GLY HA2 H 4.02 0.02 . 17 . 9 GLY HA3 H 3.90 0.02 . 18 . 10 GLN H H 8.16 0.02 . 19 . 10 GLN HA H 4.39 0.02 . 20 . 10 GLN HB2 H 2.11 0.02 . 21 . 10 GLN HB3 H 1.98 0.02 . 22 . 10 GLN HG2 H 2.34 0.02 . 23 . 10 GLN HG3 H 2.34 0.02 . 24 . 10 GLN HE21 H 6.81 0.02 . 25 . 10 GLN HE22 H 7.47 0.02 . 26 . 11 SER H H 8.33 0.02 . 27 . 11 SER HA H 4.3 0.02 . 28 . 11 SER HB2 H 3.84 0.02 . 29 . 11 SER HB3 H 3.80 0.02 . 30 . 12 THR H H 8.15 0.02 . 31 . 12 THR HA H 3.9 0.02 . 32 . 12 THR HB H 4.2 0.02 . 33 . 12 THR HG2 H 1.28 0.02 . 34 . 13 SER H H 8.23 0.02 . 35 . 13 SER HA H 4.42 0.02 . 36 . 13 SER HB2 H 3.87 0.02 . 37 . 13 SER HB3 H 3.81 0.02 . 38 . 14 ARG HA H 4.3 0.02 . 39 . 14 ARG HB2 H 1.77 0.02 . 40 . 14 ARG HB3 H 1.69 0.02 . 41 . 14 ARG HG2 H 1.53 0.02 . 42 . 14 ARG HG3 H 1.53 0.02 . 43 . 14 ARG HD2 H 3.14 0.02 . 44 . 14 ARG HD3 H 3.14 0.02 . 45 . 15 HIS H H 8.25 0.02 . 46 . 15 HIS HA H 4.29 0.02 . 47 . 15 HIS HB2 H 3.14 0.02 . 48 . 15 HIS HB3 H 2.97 0.02 . 49 . 16 LYS HB2 H 1.76 0.02 . 50 . 16 LYS HB3 H 1.64 0.02 . 51 . 16 LYS HG2 H 1.39 0.02 . 52 . 16 LYS HG3 H 1.39 0.02 . 53 . 16 LYS HD2 H 1.62 0.02 . 54 . 16 LYS HD3 H 1.62 0.02 . 55 . 16 LYS HE2 H 2.96 0.02 . 56 . 16 LYS HE3 H 2.96 0.02 . 57 . 18 LEU H H 7.85 0.02 . 58 . 18 LEU HA H 4.25 0.02 . 59 . 18 LEU HB2 H 1.6 0.02 . 60 . 18 LEU HB3 H 1.6 0.02 . 61 . 18 LEU HG H 1.3 0.02 . 62 . 18 LEU HD1 H 0.85 0.02 . 63 . 18 LEU HD2 H 0.78 0.02 . 64 . 19 MET H H 8.37 0.02 . 65 . 19 MET HA H 4.31 0.02 . 66 . 19 MET HB2 H 2.05 0.02 . 67 . 19 MET HB3 H 1.95 0.02 . 68 . 19 MET HG2 H 2.24 0.02 . 69 . 19 MET HG3 H 2.24 0.02 . 70 . 19 MET HE H 1.6 0.02 . 71 . 20 PHE H H 7.58 0.02 . 72 . 20 PHE HA H 4.31 0.02 . 73 . 20 PHE HB2 H 3.13 0.02 . 74 . 20 PHE HB3 H 3.04 0.02 . 75 . 20 PHE HD1 H 7.07 0.02 . 76 . 20 PHE HD2 H 7.07 0.02 . 77 . 20 PHE HE1 H 7.04 0.02 . 78 . 20 PHE HE2 H 7.04 0.02 . 79 . 20 PHE HZ H 7.11 0.02 . 80 . 21 LYS H H 8.17 0.02 . 81 . 21 LYS HA H 3.95 0.02 . 82 . 21 LYS HB2 H 1.78 0.02 . 83 . 21 LYS HB3 H 1.67 0.02 . 84 . 21 LYS HG2 H 1.39 0.02 . 85 . 21 LYS HG3 H 1.31 0.02 . 86 . 21 LYS HD2 H 1.59 0.02 . 87 . 21 LYS HD3 H 1.59 0.02 . 88 . 21 LYS HE2 H 2.96 0.02 . 89 . 21 LYS HE3 H 2.83 0.02 . 90 . 22 THR H H 8.16 0.02 . 91 . 22 THR HA H 4.2 0.02 . 92 . 22 THR HB H 4.2 0.02 . 93 . 22 THR HG2 H 1.15 0.02 . 94 . 23 GLU H H 8.17 0.02 . 95 . 23 GLU HA H 4.41 0.02 . 96 . 23 GLU HB2 H 2.13 0.02 . 97 . 23 GLU HB3 H 2.13 0.02 . 98 . 23 GLU HG2 H 2.42 0.02 . 99 . 23 GLU HG3 H 2.35 0.02 . stop_ save_