data_779 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A 1H-NMR Study of the Solution Conformation of Icaria chemotactic peptide and its [Lys7] analog: Effects on the physiological activity of a substitution of proline to lysine at position 7 ; _BMRB_accession_number 779 _BMRB_flat_file_name bmr779.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _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 Shimada Ichio . . 2 Kato Koichi . . 3 Saito Kazuki . . 4 Kitada Chieko . . 5 Fujino Masahiko . . 6 Nakajima Terumi . . 7 Arata Yoji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-10 update BMRB 'Updating non-standard residue' 2008-03-24 original author . 2006-09-22 update BMRB 'Updated non-standard residue nomenclature' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 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 ; Shimada, Ichio, Kato, Koichi, Saito, Kazuki, Kitada, Chieko, Fujino, Masahiko, Nakajima, Terumi, Arata, Yoji, "A 1H-NMR Study of the Solution Conformation of Icaria chemotactic peptide and its [Lys7] analog: Effects on the physiological activity of a substitution of proline to lysine at position 7," Biochem. Biophys. Res. Commun. 168 (2), 596-603 (1990). ; _Citation_title ; A 1H-NMR Study of the Solution Conformation of Icaria chemotactic peptide and its [Lys7] analog: Effects on the physiological activity of a substitution of proline to lysine at position 7 ; _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 Shimada Ichio . . 2 Kato Koichi . . 3 Saito Kazuki . . 4 Kitada Chieko . . 5 Fujino Masahiko . . 6 Nakajima Terumi . . 7 Arata Yoji . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 168 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 596 _Page_last 603 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_chemotactic_protein_P7K _Saveframe_category molecular_system _Mol_system_name 'chemotactic protein P7K' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chemotactic protein P7K' $chemotactic_protein_P7K stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_chemotactic_protein_P7K _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'chemotactic protein P7K' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence IVPFLGKLLGLLTX loop_ _Residue_seq_code _Residue_label 1 ILE 2 VAL 3 PRO 4 PHE 5 LEU 6 GLY 7 LYS 8 LEU 9 LEU 10 GLY 11 LEU 12 LEU 13 THR 14 NH2 stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2001-05-10 save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? 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 _Tissue $chemotactic_protein_P7K wasp . . . Icaria . generic 'venom sac' 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 $chemotactic_protein_P7K '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_ ############################# # 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 6.7 . pH temperature 303 . 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 DSS 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 'chemotactic protein P7K' _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 ILE HA H 3.7 . 1 2 . 1 ILE HB H 1.87 . 1 3 . 1 ILE HG12 H 1.17 . 2 4 . 1 ILE HG13 H 1.5 . 2 5 . 1 ILE HG2 H .95 . 1 6 . 1 ILE HD1 H .9 . 1 7 . 2 VAL HA H 4.4 . 1 8 . 2 VAL HB H 2.15 . 1 9 . 2 VAL HG1 H 1.02 . 1 10 . 2 VAL HG2 H 1.02 . 1 11 . 3 PRO HA H 4.36 . 1 12 . 3 PRO HB2 H 1.93 . 2 13 . 3 PRO HB3 H 2.32 . 2 14 . 3 PRO HG2 H 2.06 . 1 15 . 3 PRO HG3 H 2.06 . 1 16 . 3 PRO HD2 H 3.75 . 2 17 . 3 PRO HD3 H 3.97 . 2 18 . 4 PHE H H 8.39 . 1 19 . 4 PHE HA H 4.44 . 1 20 . 4 PHE HB2 H 3.13 . 2 21 . 4 PHE HB3 H 3.28 . 2 22 . 5 LEU H H 8.08 . 1 23 . 5 LEU HA H 4.06 . 1 24 . 5 LEU HB2 H 1.62 . 2 25 . 5 LEU HB3 H 1.72 . 2 26 . 5 LEU HG H 1.65 . 1 27 . 5 LEU HD1 H .9 . 2 28 . 5 LEU HD2 H .95 . 2 29 . 6 GLY H H 8.16 . 1 30 . 6 GLY HA2 H 3.7 . 2 31 . 6 GLY HA3 H 3.82 . 2 32 . 7 LYS H H 7.88 . 1 33 . 7 LYS HA H 4.14 . 1 34 . 7 LYS HB2 H 1.88 . 1 35 . 7 LYS HB3 H 1.88 . 1 36 . 7 LYS HG2 H 1.7 . 1 37 . 7 LYS HG3 H 1.7 . 1 38 . 7 LYS HD2 H 1.45 . 2 39 . 7 LYS HD3 H 1.56 . 2 40 . 7 LYS HE2 H 2.92 . 1 41 . 7 LYS HE3 H 2.92 . 1 42 . 8 LEU H H 7.9 . 1 43 . 8 LEU HA H 4.07 . 1 44 . 8 LEU HB2 H 1.66 . 1 45 . 8 LEU HB3 H 1.66 . 1 46 . 8 LEU HG H 1.66 . 1 47 . 8 LEU HD1 H .9 . 2 48 . 8 LEU HD2 H .84 . 2 49 . 9 LEU H H 8.07 . 1 50 . 9 LEU HA H 4.1 . 1 51 . 9 LEU HB2 H 1.56 . 2 52 . 9 LEU HB3 H 1.78 . 2 53 . 9 LEU HG H 1.78 . 1 54 . 9 LEU HD1 H .85 . 2 55 . 9 LEU HD2 H .89 . 2 56 . 10 GLY H H 8.11 . 1 57 . 10 GLY HA2 H 3.83 . 1 58 . 10 GLY HA3 H 3.83 . 1 59 . 11 LEU H H 7.9 . 1 60 . 11 LEU HA H 4.24 . 1 61 . 11 LEU HB2 H 1.59 . 2 62 . 11 LEU HB3 H 1.85 . 2 63 . 11 LEU HG H 1.8 . 1 64 . 11 LEU HD1 H .88 . 2 65 . 11 LEU HD2 H .92 . 2 66 . 12 LEU H H 7.91 . 1 67 . 12 LEU HA H 4.29 . 1 68 . 12 LEU HB2 H 1.64 . 2 69 . 12 LEU HB3 H 1.84 . 2 70 . 12 LEU HG H 1.84 . 1 71 . 12 LEU HD1 H .88 . 1 72 . 12 LEU HD2 H .88 . 1 73 . 13 THR H H 7.53 . 1 74 . 13 THR HA H 4.27 . 1 75 . 13 THR HB H 4.27 . 1 76 . 13 THR HG2 H 1.21 . 1 stop_ save_