data_5694 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 10-residue folded peptide designed by segment statistics ; _BMRB_accession_number 5694 _BMRB_flat_file_name bmr5694.str _Entry_type original _Submission_date 2003-02-13 _Accession_date 2003-02-17 _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 Honda Shinya . . 2 Yamasaki Kazuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 53 "coupling constants" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-14 original author . stop_ _Original_release_date 2004-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '10-residue folded peptide designed by segment statistics' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15296744 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Honda Shinya . . 2 Yamasaki Kazuhiko . . 3 Sawada Yoshito . . 4 Morii Hisayuki . . stop_ _Journal_abbreviation 'Structure (Camb)' _Journal_volume 12 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1507 _Page_last 1518 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_chignolin _Saveframe_category molecular_system _Mol_system_name chignolin _Abbreviation_common chignolin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label chignolin $chignolin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_chignolin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common chignolin _Abbreviation_common chignolin _Molecular_mass 1082 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence GYDPETGTWG loop_ _Residue_seq_code _Residue_label 1 GLY 2 TYR 3 ASP 4 PRO 5 GLU 6 THR 7 GLY 8 THR 9 TRP 10 GLY stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2004-09-28 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $chignolin . . . . . . 'Designed peptide having artificial sequence.' 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 $chignolin 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $chignolin 2.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.2 n/a temperature 277 0.2 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name chignolin _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 . 1 GLY HA2 H 3.80 0.02 1 2 . 1 GLY HA3 H 3.80 0.02 1 3 . 2 TYR H H 8.81 0.02 1 4 . 2 TYR HA H 4.10 0.02 1 5 . 2 TYR HB2 H 1.74 0.02 1 6 . 2 TYR HB3 H 2.30 0.02 1 7 . 2 TYR HD1 H 6.17 0.02 1 8 . 2 TYR HD2 H 6.17 0.02 1 9 . 2 TYR HE1 H 6.50 0.02 1 10 . 2 TYR HE2 H 6.50 0.02 1 11 . 3 ASP H H 8.15 0.02 1 12 . 3 ASP HA H 4.89 0.02 1 13 . 3 ASP HB2 H 2.44 0.02 1 14 . 3 ASP HB3 H 2.83 0.02 1 15 . 4 PRO HA H 4.05 0.02 1 16 . 4 PRO HB2 H 2.01 0.02 1 17 . 4 PRO HB3 H 2.37 0.02 1 18 . 4 PRO HG2 H 2.03 0.02 1 19 . 4 PRO HG3 H 2.03 0.02 1 20 . 4 PRO HD2 H 3.85 0.02 1 21 . 4 PRO HD3 H 3.79 0.02 1 22 . 5 GLU H H 8.25 0.02 1 23 . 5 GLU HA H 4.14 0.02 1 24 . 5 GLU HB2 H 2.11 0.02 1 25 . 5 GLU HB3 H 2.11 0.02 1 26 . 5 GLU HG2 H 2.20 0.02 2 27 . 5 GLU HG3 H 2.31 0.02 2 28 . 6 THR H H 7.28 0.02 1 29 . 6 THR HA H 4.37 0.02 1 30 . 6 THR HB H 4.28 0.02 1 31 . 6 THR HG1 H 5.88 0.02 1 32 . 6 THR HG2 H 1.15 0.02 1 33 . 7 GLY H H 8.40 0.02 1 34 . 7 GLY HA2 H 3.77 0.02 1 35 . 7 GLY HA3 H 4.00 0.02 1 36 . 8 THR H H 7.35 0.02 1 37 . 8 THR HA H 4.62 0.02 1 38 . 8 THR HB H 4.17 0.02 1 39 . 8 THR HG1 H 5.61 0.02 1 40 . 8 THR HG2 H 1.15 0.02 1 41 . 9 TRP H H 8.94 0.02 1 42 . 9 TRP HA H 4.79 0.02 1 43 . 9 TRP HB2 H 3.10 0.02 1 44 . 9 TRP HB3 H 3.38 0.02 1 45 . 9 TRP HD1 H 7.31 0.02 1 46 . 9 TRP HE1 H 10.29 0.02 1 47 . 9 TRP HE3 H 7.54 0.02 1 48 . 9 TRP HZ2 H 7.29 0.02 1 49 . 9 TRP HZ3 H 7.14 0.02 1 50 . 9 TRP HH2 H 7.15 0.02 1 51 . 10 GLY H H 8.15 0.02 1 52 . 10 GLY HA2 H 3.73 0.02 2 53 . 10 GLY HA3 H 3.94 0.02 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name chignolin _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 TYR H 2 TYR HA 6.0 . . 1.0 2 3JHNHA 3 ASP H 3 ASP HA 8.4 . . 1.0 3 3JHNHA 5 GLU H 5 GLU HA 5.8 . . 2.0 4 3JHNHA 6 THR H 6 THR HA 8.7 . . 1.0 5 3JHNHA 7 GLY H 7 GLY HA2 5.9 . . 1.0 6 3JHNHA 7 GLY H 7 GLY HA3 8.6 . . 1.0 7 3JHNHA 8 THR H 8 THR HA 8.9 . . 1.0 8 3JHNHA 9 TRP H 9 TRP HA 8.5 . . 1.0 9 3JHAHB 2 TYR HA 2 TYR HB2 5.9 . . 1.0 10 3JHAHB 2 TYR HA 2 TYR HB3 8.9 . . 1.0 11 3JHAHB 3 ASP HA 3 ASP HB2 6.0 . . 1.0 12 3JHAHB 3 ASP HA 3 ASP HB3 8.9 . . 2.0 13 3JHAHB 6 THR HA 6 THR HB 3.0 . . 1.0 14 3JHAHB 8 THR HA 8 THR HB 3.1 . . 1.0 15 3JHAHB 9 TRP HA 9 TRP HB2 10.4 . . 2.0 16 3JHAHB 9 TRP HA 9 TRP HB3 4.2 . . 1.0 stop_ save_