data_5281 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A peptide mimetic of human interferon (IFN)-beta ; _BMRB_accession_number 5281 _BMRB_flat_file_name bmr5281.str _Entry_type original _Submission_date 2002-02-06 _Accession_date 2002-02-07 _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 Sato Atsushi . . 2 Kawaguchi Ken . . 3 Kimura Kazuo . . 4 Tanimura Ryuji . . 5 Sone Saburo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-04-30 original author . stop_ _Original_release_date 2003-04-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A peptide mimetic of human interferon (IFN)-beta' _Citation_status submitted _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 Sato Atsushi . . 2 Kawaguchi Ken . . 3 Kimura Kazuo . . 4 Tanimura Ryuji . . 5 Sone Saburo . . stop_ _Journal_abbreviation Biochemistry _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_SYR6 _Saveframe_category molecular_system _Mol_system_name 'A peptide mimetic of human IFN-beta' _Abbreviation_common SYR6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SYR6 $SYR6 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_SYR6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'A peptide mimetic of human IFN-beta' _Abbreviation_common SYR6 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence SVQARWEAAFDLDLY loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 GLN 4 ALA 5 ARG 6 TRP 7 GLU 8 ALA 9 ALA 10 PHE 11 ASP 12 LEU 13 ASP 14 LEU 15 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 PDB 1ID6 "Solution Structures Of Syr6" 93.33 15 100.00 100.00 8.59e+00 PDB 1ID7 "Solution Structure Of Syr6" 100.00 15 100.00 100.00 1.06e+00 DBJ BAB62415 "peptide mimetic of IFN beta [synthetic construct]" 100.00 15 100.00 100.00 1.06e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SYR6 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 $SYR6 '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 $SYR6 2 mM . DMSO-d6 100 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _Sample_label . save_ save_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details 'DMSO-d6 solution.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . pH temperature 293 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 DMSO-d5 H 1 'methyl protons' ppm 2.50 internal direct cylindrical internal parallel 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 SYR6 _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 SER HA H 3.79 0.02 1 2 . 1 SER HB2 H 3.70 0.02 2 3 . 1 SER HB3 H 3.59 0.02 2 4 . 2 VAL H H 8.39 0.02 1 5 . 2 VAL HA H 4.24 0.02 1 6 . 2 VAL HB H 1.98 0.02 1 7 . 2 VAL HG1 H 0.87 0.02 1 8 . 2 VAL HG2 H 0.87 0.02 1 9 . 3 GLN H H 8.17 0.02 1 10 . 3 GLN HA H 4.21 0.02 1 11 . 3 GLN HB2 H 1.67 0.02 2 12 . 3 GLN HB3 H 1.83 0.02 2 13 . 3 GLN HG2 H 2.12 0.02 2 14 . 3 GLN HG3 H 2.20 0.05 2 15 . 4 ALA H H 7.95 0.02 1 16 . 4 ALA HA H 4.19 0.02 1 17 . 4 ALA HB H 1.14 0.02 1 18 . 5 ARG H H 8.02 0.02 5 19 . 5 ARG HA H 4.26 0.02 5 20 . 5 ARG HB2 H 1.63 0.12 4 21 . 5 ARG HB3 H 1.63 0.12 4 22 . 5 ARG HG2 H 1.63 0.12 4 23 . 5 ARG HG3 H 1.44 0.02 2 24 . 5 ARG HD2 H 3.10 0.02 1 25 . 5 ARG HD3 H 3.10 0.02 1 26 . 6 TRP H H 8.02 0.02 1 27 . 6 TRP HA H 4.54 0.02 1 28 . 6 TRP HB2 H 3.12 0.02 2 29 . 6 TRP HB3 H 2.94 0.02 2 30 . 6 TRP HD1 H 7.13 0.02 1 31 . 6 TRP HE1 H 10.8 0.02 1 32 . 6 TRP HE3 H 7.55 0.02 1 33 . 6 TRP HZ2 H 7.31 0.02 1 34 . 6 TRP HZ3 H 6.95 0.02 1 35 . 6 TRP HH2 H 7.64 0.02 1 36 . 7 GLU H H 8.21 0.02 1 37 . 7 GLU HA H 4.23 0.02 1 38 . 7 GLU HB2 H 1.86 0.02 2 39 . 7 GLU HB3 H 1.73 0.02 2 40 . 7 GLU HG2 H 2.20 0.05 1 41 . 7 GLU HG3 H 2.20 0.05 1 42 . 8 ALA H H 8.02 0.02 5 43 . 8 ALA HA H 4.26 0.02 5 44 . 8 ALA HB H 1.17 0.02 1 45 . 9 ALA H H 7.92 0.02 5 46 . 9 ALA HA H 4.24 0.02 5 47 . 9 ALA HB H 1.12 0.02 1 48 . 10 PHE H H 7.87 0.02 1 49 . 10 PHE HA H 4.48 0.02 1 50 . 10 PHE HB2 H 3.00 0.02 2 51 . 10 PHE HB3 H 2.75 0.02 2 52 . 10 PHE HD1 H 7.20 0.10 1 53 . 10 PHE HD2 H 7.20 0.10 1 54 . 10 PHE HE1 H 7.20 0.10 1 55 . 10 PHE HE2 H 7.20 0.10 1 56 . 10 PHE HZ H 7.20 0.10 3 57 . 11 ASP H H 8.34 0.02 1 58 . 11 ASP HA H 4.55 0.02 1 59 . 11 ASP HB2 H 2.67 0.02 2 60 . 11 ASP HB3 H 2.50 0.02 2 61 . 12 LEU H H 7.92 0.02 5 62 . 12 LEU HA H 4.24 0.02 5 63 . 12 LEU HB2 H 1.43 0.02 1 64 . 12 LEU HB3 H 1.43 0.02 1 65 . 12 LEU HG H 1.60 0.02 1 66 . 12 LEU HD1 H 0.85 0.02 1 67 . 12 LEU HD2 H 0.85 0.02 1 68 . 13 ASP H H 8.24 0.02 1 69 . 13 ASP HA H 4.49 0.02 1 70 . 13 ASP HB2 H 2.69 0.02 2 71 . 13 ASP HB3 H 2.47 0.02 2 72 . 14 LEU H H 7.65 0.02 1 73 . 14 LEU HA H 4.24 0.02 5 74 . 14 LEU HB2 H 1.37 0.02 1 75 . 14 LEU HB3 H 1.37 0.02 1 76 . 14 LEU HG H 1.53 0.02 1 77 . 14 LEU HD1 H 0.81 0.02 1 78 . 14 LEU HD2 H 0.81 0.02 1 79 . 15 TYR H H 7.92 0.02 5 80 . 15 TYR HA H 4.24 0.02 5 81 . 15 TYR HB2 H 2.88 0.02 2 82 . 15 TYR HB3 H 2.77 0.02 2 83 . 15 TYR HD1 H 6.99 0.02 1 84 . 15 TYR HD2 H 6.99 0.02 1 85 . 15 TYR HE1 H 6.64 0.02 1 86 . 15 TYR HE2 H 6.64 0.02 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 22 '21,20' '79,61,45,42,18' '80,73,62,46,43,19' stop_ save_