data_486 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C NMR Chemical Shifts of the Diastereotopic Methyl Groups of Valyl and Leucyl Residues in Peptides and Proteins ; _BMRB_accession_number 486 _BMRB_flat_file_name bmr486.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _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 Otting Gottfried . . 3 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 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Neri, Dario, Otting, Gottfried, Wuthrich, Kurt, "1H and 13C NMR Chemical Shifts of the Diastereotopic Methyl Groups of Valyl and Leucyl Residues in Peptides and Proteins," Tetrahedron 46 (9), 3287-3296 (1990). ; _Citation_title ; 1H and 13C NMR Chemical Shifts of the Diastereotopic Methyl Groups of Valyl and Leucyl Residues in Peptides and Proteins ; _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 Otting Gottfried . . 3 Wuthrich Kurt . . stop_ _Journal_abbreviation Tetrahedron _Journal_volume 46 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3287 _Page_last 3296 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_repressor_P22_c2 _Saveframe_category molecular_system _Mol_system_name 'repressor P22 c2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'repressor P22 c2' $repressor_P22_c2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_repressor_P22_c2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'repressor P22 c2' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; XXXXLXXXXXXXXXXXLXXX XXXLXXXVXVXXVXXXXXXX XXXXXXXXXLLXLXXXLXXX XXXLLXXXLXXXXV ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 X 5 LEU 6 X 7 X 8 X 9 X 10 X 11 X 12 X 13 X 14 X 15 X 16 X 17 LEU 18 X 19 X 20 X 21 X 22 X 23 X 24 LEU 25 X 26 X 27 X 28 VAL 29 X 30 VAL 31 X 32 X 33 VAL 34 X 35 X 36 X 37 X 38 X 39 X 40 X 41 X 42 X 43 X 44 X 45 X 46 X 47 X 48 X 49 X 50 LEU 51 LEU 52 X 53 LEU 54 X 55 X 56 X 57 LEU 58 X 59 X 60 X 61 X 62 X 63 X 64 LEU 65 LEU 66 X 67 X 68 X 69 LEU 70 X 71 X 72 X 73 X 74 VAL stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2001-05-09 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $repressor_P22_c2 P22 . . . . . generic 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 $repressor_P22_c2 'not available' . . . . . 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_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.8 . 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 TSP C . . ppm 0 . . . . . TSP H . . ppm 0 . . . . . 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 'repressor P22 c2' _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 . 5 LEU CD1 C 25.3 . 1 2 . 5 LEU CD2 C 22.5 . 1 3 . 5 LEU HD1 H .99 . 1 4 . 5 LEU HD2 H .92 . 1 5 . 17 LEU CD1 C 25.6 . 1 6 . 17 LEU CD2 C 22 . 1 7 . 17 LEU HD1 H .88 . 1 8 . 17 LEU HD2 H .83 . 1 9 . 24 LEU CD1 C 24.4 . 1 10 . 24 LEU CD2 C 26.6 . 1 11 . 24 LEU HD1 H 1.02 . 1 12 . 24 LEU HD2 H .96 . 1 13 . 28 VAL CG1 C 21.9 . 1 14 . 28 VAL CG2 C 22.5 . 1 15 . 28 VAL HG1 H 1.17 . 1 16 . 28 VAL HG2 H 1.13 . 1 17 . 30 VAL CG1 C 21 . 1 18 . 30 VAL CG2 C 18 . 1 19 . 30 VAL HG1 H .95 . 1 20 . 30 VAL HG2 H .51 . 1 21 . 33 VAL CG1 C 20.4 . 1 22 . 33 VAL CG2 C 21.9 . 1 23 . 33 VAL HG1 H .78 . 1 24 . 33 VAL HG2 H .94 . 1 25 . 50 LEU CD1 C 24.3 . 1 26 . 50 LEU CD2 C 25.4 . 1 27 . 50 LEU HD1 H .81 . 1 28 . 50 LEU HD2 H .86 . 1 29 . 51 LEU CD1 C 24.3 . 1 30 . 51 LEU CD2 C 23.1 . 1 31 . 51 LEU HD1 H .96 . 1 32 . 51 LEU HD2 H .92 . 1 33 . 53 LEU CD1 C 25.2 . 1 34 . 53 LEU CD2 C 25.3 . 1 35 . 53 LEU HD1 H .83 . 1 36 . 53 LEU HD2 H .97 . 1 37 . 57 LEU CD1 C 27.1 . 1 38 . 57 LEU CD2 C 22.1 . 1 39 . 57 LEU HD1 H 1.02 . 1 40 . 57 LEU HD2 H .8 . 1 41 . 64 LEU CD1 C 26.4 . 1 42 . 64 LEU CD2 C 22.3 . 1 43 . 64 LEU HD1 H .73 . 1 44 . 64 LEU HD2 H .73 . 1 45 . 65 LEU CD1 C 24.5 . 1 46 . 65 LEU CD2 C 23.8 . 1 47 . 65 LEU HD1 H .83 . 1 48 . 65 LEU HD2 H .85 . 1 49 . 69 LEU CD1 C 25 . 1 50 . 69 LEU CD2 C 23.3 . 1 51 . 69 LEU HD1 H .94 . 1 52 . 69 LEU HD2 H .87 . 1 53 . 74 VAL CG1 C 21 . 1 54 . 74 VAL CG2 C 20 . 1 55 . 74 VAL HG1 H .76 . 1 56 . 74 VAL HG2 H .83 . 1 stop_ save_