data_4180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for the Peptide L1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spector Shari . . 2 Rosconi Michael . . 3 Raleigh Daniel P. . stop_ _BMRB_accession_number 4180 _BMRB_flat_file_name bmr4180.str _Entry_type new _Submission_date 1998-08-12 _Accession_date 1998-08-12 _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' 74 stop_ loop_ _Related_BMRB_accession_number _Relationship 4179 'helix1 from the peripheral subunit-binding domain' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Conformational Analysis of Peptide Fragments Derived from the Peripheral Subunit-binding Domain from the Pyruvate Dehydrogenase Multienzyme Complex of Bacillus stearothermophilus: Evidence for Non-random Structure in the Unfolded State ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99169414 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spector Shari . . 2 Rosconi Michael . . 3 Raleigh Daniel P. . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 49 _Page_first 29 _Page_last 40 _Year 1999 save_ ################################## # Molecular system description # ################################## save_system_L1 _Saveframe_category molecular_system _Mol_system_name 'Loop1 from the peripheral subunit binding domain' _Abbreviation_common L1 loop_ _Mol_system_component_name _Mol_label L1 $L1 stop_ _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2pdd . ; L1 corresponds to residues 12-23 of the peripheral subunit-binding domain. ; stop_ _Details ; This peptide is N-terminally acetylated and C-terminally amidated. ; save_ ######################## # Monomeric polymers # ######################## save_L1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Loop1 from the peripheral subunit binding domain' _Abbreviation_common L1 _Details ; N-terminal Arginine is acetylated C-terminal Glycine is amidated ; ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; XEKGVDIRLVQX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 ARG 2 13 GLU 3 14 LYS 4 15 GLY 5 16 VAL 6 17 ASP 7 18 ILE 8 19 ARG 9 20 LEU 10 21 VAL 11 22 GLN 12 23 GLY 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 $L1 'Bacillus stearothermophilus' 1422 Eubacteria . Bacillus stearothermophilus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Details $L1 'chemical synthesis' ; L1 was prepared by solid phase peptide synthesis using standard Fmoc chemistry. ; 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 $L1 8 mM . D2O 10 % . H2O 90 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment_one _Saveframe_category NMR_applied_experiment _Sample_label $sample_one _Details ; TOCSY ROESY DQF-COSY ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0.00 internal direct . 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_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name L1 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 H H 8.33 . 1 2 1 ARG HA H 4.27 . 1 3 1 ARG HB2 H 1.84 . 2 4 1 ARG HB3 H 1.77 . 2 5 1 ARG HG2 H 1.67 . 1 6 1 ARG HG3 H 1.67 . 1 7 1 ARG HD2 H 3.23 . 1 8 1 ARG HD3 H 3.23 . 1 9 1 ARG HE H 7.25 . 1 10 2 GLU H H 8.65 . 1 11 2 GLU HA H 4.30 . 1 12 2 GLU HB2 H 2.06 . 2 13 2 GLU HB3 H 1.97 . 2 14 2 GLU HG2 H 2.28 . 1 15 2 GLU HG3 H 2.28 . 1 16 3 LYS H H 8.36 . 1 17 3 LYS HA H 4.36 . 1 18 3 LYS HB2 H 1.87 . 2 19 3 LYS HB3 H 1.81 . 2 20 3 LYS HG2 H 1.46 . 1 21 3 LYS HG3 H 1.46 . 1 22 3 LYS HD2 H 1.70 . 1 23 3 LYS HD3 H 1.70 . 1 24 3 LYS HE2 H 3.03 . 1 25 3 LYS HE3 H 3.03 . 1 26 4 GLY H H 8.40 . 1 27 4 GLY HA2 H 3.97 . 1 28 4 GLY HA3 H 3.97 . 1 29 5 VAL H H 7.92 . 1 30 5 VAL HA H 4.13 . 1 31 5 VAL HB H 2.07 . 1 32 5 VAL HG1 H 0.97 . 1 33 5 VAL HG2 H 0.97 . 1 34 6 ASP H H 8.44 . 1 35 6 ASP HA H 4.65 . 1 36 6 ASP HB2 H 2.76 . 2 37 6 ASP HB3 H 2.59 . 2 38 7 ILE H H 8.14 . 1 39 7 ILE HA H 4.14 . 1 40 7 ILE HB H 1.82 . 1 41 7 ILE HG12 H 1.44 . 2 42 7 ILE HG13 H 1.24 . 2 43 7 ILE HG2 H 0.93 . 1 44 7 ILE HD1 H 0.93 . 1 45 8 ARG H H 8.37 . 1 46 8 ARG HA H 4.29 . 1 47 8 ARG HB2 H 1.82 . 1 48 8 ARG HB3 H 1.82 . 1 49 8 ARG HG2 H 1.66 . 1 50 8 ARG HG3 H 1.66 . 1 51 8 ARG HD2 H 3.22 . 1 52 8 ARG HD3 H 3.22 . 1 53 8 ARG HE H 7.45 . 1 54 9 LEU H H 8.11 . 1 55 9 LEU HA H 4.37 . 1 56 9 LEU HB2 H 1.69 . 1 57 9 LEU HB3 H 1.69 . 1 58 9 LEU HG H 1.60 . 1 59 9 LEU HD1 H 0.94 . 2 60 9 LEU HD2 H 0.88 . 2 61 10 VAL H H 7.99 . 1 62 10 VAL HA H 4.09 . 1 63 10 VAL HB H 2.09 . 1 64 10 VAL HG1 H 0.95 . 1 65 10 VAL HG2 H 0.95 . 1 66 11 GLN H H 8.49 . 1 67 11 GLN HA H 4.35 . 1 68 11 GLN HB2 H 2.14 . 2 69 11 GLN HB3 H 2.02 . 2 70 11 GLN HG2 H 2.28 . 1 71 11 GLN HG3 H 2.28 . 1 72 12 GLY H H 8.42 . 1 73 12 GLY HA2 H 3.94 . 1 74 12 GLY HA3 H 3.94 . 1 stop_ save_