data_195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Stereospecific Nuclear Magnetic Resonance Assignments of the Methyl Groups of Valine and Leucine in the DNA-Binding Domain of the 434 Repressor by Biosynthetically Directed Fractional 13C Labeling ; _BMRB_accession_number 195 _BMRB_flat_file_name bmr195.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _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 Neri Dario . . 2 Szyperski Thomas . . 3 Otting Gottfried . . 4 Senn Hans . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 28 "13C chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-10 revision BMRB 'Complete natural source information' 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 ; Neri, Dario, Szyperski, Thomas, Otting, Gottfried, Senn, Hans, Wuthrich, Kurt, "Stereospecific Nuclear Magnetic Resonance Assignments of the Methyl Groups of Valine and Leucine in the DNA-Binding Domain of the 434 Repressor by Biosynthetically Directed Fractional 13C Labeling," Biochemistry 28, 7510-7516 (1989). ; _Citation_title ; Stereospecific Nuclear Magnetic Resonance Assignments of the Methyl Groups of Valine and Leucine in the DNA-Binding Domain of the 434 Repressor by Biosynthetically Directed Fractional 13C Labeling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neri Dario . . 2 Szyperski Thomas . . 3 Otting Gottfried . . 4 Senn Hans . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 28 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7510 _Page_last 7516 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_434_repressor _Saveframe_category molecular_system _Mol_system_name '434 repressor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '434 repressor' $434_repressor stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_434_repressor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '434 repressor' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; SISSRVKSKRIQLGLNQAEL AQKVGTTQQSIEQLENGKTK RPRFLPELASALGVSVDWLL NGTSDSNVR ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ILE 3 SER 4 SER 5 ARG 6 VAL 7 LYS 8 SER 9 LYS 10 ARG 11 ILE 12 GLN 13 LEU 14 GLY 15 LEU 16 ASN 17 GLN 18 ALA 19 GLU 20 LEU 21 ALA 22 GLN 23 LYS 24 VAL 25 GLY 26 THR 27 THR 28 GLN 29 GLN 30 SER 31 ILE 32 GLU 33 GLN 34 LEU 35 GLU 36 ASN 37 GLY 38 LYS 39 THR 40 LYS 41 ARG 42 PRO 43 ARG 44 PHE 45 LEU 46 PRO 47 GLU 48 LEU 49 ALA 50 SER 51 ALA 52 LEU 53 GLY 54 VAL 55 SER 56 VAL 57 ASP 58 TRP 59 LEU 60 LEU 61 ASN 62 GLY 63 THR 64 SER 65 ASP 66 SER 67 ASN 68 VAL 69 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2539 "434 repressor" 100.00 69 100.00 100.00 1.09e-39 PDB 1PER "The Complex Between Phage 434 Repression Dna-Binding Domain And Operator Site Or3: Structural Differences Between Consensus And" 100.00 69 100.00 100.00 1.09e-39 PDB 1PRA "Determination Of The Nuclear Magnetic Resonance Solution Structure Of The Dna-Binding Domain (Residues 1 To 69) Of The 434 Repr" 98.55 69 100.00 100.00 4.15e-39 PDB 1R63 "Structural Role Of A Buried Salt Bridge In The 434 Repressor Dna-Binding Domain, Nmr, 20 Structures" 91.30 63 100.00 100.00 3.25e-35 PDB 1R69 "Structure Of The Amino-Terminal Domain Of Phage 434 Repressor At 2.0 Angstroms Resolution" 100.00 69 100.00 100.00 1.09e-39 PDB 1RPE "The Phage 434 Or2R1-69 Complex At 2.5 Angstroms Resolution" 100.00 69 100.00 100.00 1.09e-39 PDB 2OR1 "Recognition Of A Dna Operator By The Repressor Of Phage 434. A View At High Resolution" 100.00 69 100.00 100.00 1.09e-39 PDB 2R63 "Structural Role Of A Buried Salt Bridge In The 434 Repressor Dna-Binding Domain, Nmr, 20 Structures" 91.30 63 98.41 98.41 2.47e-34 DBJ BAT39846 "phage repressor protein CI [Escherichia albertii]" 100.00 210 100.00 100.00 4.73e-38 EMBL CAA68301 "unnamed protein product [Phage 434]" 100.00 95 100.00 100.00 2.03e-39 EMBL CBG33631 "putative prophage repressor [Escherichia coli 042]" 100.00 210 100.00 100.00 4.73e-38 EMBL CSZ37563 "prophage repressor CI [Shigella sonnei]" 100.00 210 100.00 100.00 5.39e-38 EMBL CTR12671 "putative prophage repressor [Escherichia coli]" 100.00 210 100.00 100.00 5.33e-38 EMBL CTR54377 "putative prophage repressor [Escherichia coli]" 100.00 210 100.00 100.00 5.33e-38 GB AAA72530 "cI repressor [unidentified cloning vector]" 100.00 210 100.00 100.00 5.33e-38 GB AAD50896 "434-GCN4-linker [Cloning vector pLS3]" 100.00 138 100.00 100.00 3.65e-39 GB ABF02546 "putative prophage repressor CI [Shigella flexneri 5 str. 8401]" 100.00 210 100.00 100.00 4.73e-38 GB ADD54938 "SOS-response transcriptional repressor [Escherichia coli O55:H7 str. CB9615]" 100.00 210 100.00 100.00 4.73e-38 GB AEZ38914 "SOS-response transcriptional repressor [Escherichia coli O55:H7 str. RM12579]" 100.00 210 100.00 100.00 4.73e-38 PIR S32822 "repressor protein cI - phage 434" 100.00 210 100.00 100.00 5.33e-38 PRF 1011238A "cI gene" 100.00 210 100.00 100.00 5.33e-38 REF WP_000028392 "MULTISPECIES: repressor [Enterobacteriaceae]" 100.00 210 100.00 100.00 4.73e-38 REF WP_000028393 "MULTISPECIES: cI repressor protein [Enterobacteriaceae]" 100.00 210 100.00 100.00 5.50e-38 REF WP_000028394 "repressor [Escherichia coli]" 100.00 210 100.00 100.00 5.33e-38 REF WP_000028395 "repressor [Escherichia coli]" 100.00 210 98.55 100.00 1.45e-37 REF WP_001592290 "hypothetical protein [Escherichia coli]" 100.00 210 100.00 100.00 4.73e-38 SP P16117 "RecName: Full=Repressor protein CI" 100.00 95 100.00 100.00 2.03e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $434_repressor 'Escherichia coli bacteriophage' 562 Eubacteria . Escherichia coli 'bacteriophage 434' 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 $434_repressor 'not available' . Escherichia coli NM522 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . na temperature 301 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TSP C . . ppm 0 . . . . . $entry_citation $entry_citation TSP H . . ppm 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . 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 '434 repressor' _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 . 6 VAL CG1 C 21.3 . 1 2 . 6 VAL CG2 C 25.9 . 1 3 . 6 VAL HG1 H 1.15 . 1 4 . 6 VAL HG2 H 1.16 . 1 5 . 13 LEU CD1 C 26.2 . 1 6 . 13 LEU CD2 C 22.9 . 1 7 . 13 LEU HD1 H 1.02 . 1 8 . 13 LEU HD2 H .96 . 1 9 . 15 LEU CD1 C 26.6 . 1 10 . 15 LEU CD2 C 23.3 . 1 11 . 15 LEU HD1 H .85 . 1 12 . 15 LEU HD2 H .83 . 1 13 . 20 LEU CD1 C 23.5 . 1 14 . 20 LEU CD2 C 26.9 . 1 15 . 20 LEU HD1 H .89 . 1 16 . 20 LEU HD2 H .95 . 1 17 . 24 VAL CG1 C 22.6 . 1 18 . 24 VAL CG2 C 24.1 . 1 19 . 24 VAL HG1 H .75 . 1 20 . 24 VAL HG2 H .88 . 1 21 . 34 LEU CD1 C 24.8 . 1 22 . 34 LEU CD2 C 28.3 . 1 23 . 34 LEU HD1 H .94 . 1 24 . 34 LEU HD2 H 1.07 . 1 25 . 45 LEU CD1 C 25.7 . 1 26 . 45 LEU CD2 C 25.4 . 1 27 . 45 LEU HD1 H .98 . 1 28 . 45 LEU HD2 H .92 . 1 29 . 48 LEU CD1 C 25.1 . 1 30 . 48 LEU CD2 C 27.7 . 1 31 . 48 LEU HD1 H 1.05 . 1 32 . 48 LEU HD2 H 1.05 . 1 33 . 52 LEU CD1 C 27.3 . 1 34 . 52 LEU CD2 C 22.6 . 1 35 . 52 LEU HD1 H 1.05 . 1 36 . 52 LEU HD2 H .85 . 1 37 . 54 VAL CG1 C 21.3 . 1 38 . 54 VAL CG2 C 21.2 . 1 39 . 54 VAL HG1 H .46 . 1 40 . 54 VAL HG2 H 1.04 . 1 41 . 56 VAL CG1 C 22.1 . 1 42 . 56 VAL CG2 C 23.6 . 1 43 . 56 VAL HG1 H 1.02 . 1 44 . 56 VAL HG2 H 1.02 . 1 45 . 59 LEU CD1 C 26.4 . 1 46 . 59 LEU CD2 C 24.6 . 1 47 . 59 LEU HD1 H .94 . 1 48 . 59 LEU HD2 H 1 . 1 49 . 60 LEU CD1 C 25.6 . 1 50 . 60 LEU CD2 C 23.3 . 1 51 . 60 LEU HD1 H .89 . 1 52 . 60 LEU HD2 H .87 . 1 53 . 68 VAL CG1 C 21.4 . 1 54 . 68 VAL CG2 C 21.7 . 1 55 . 68 VAL HG1 H .97 . 1 56 . 68 VAL HG2 H .97 . 1 stop_ save_