data_6006 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for CCAP from the fruit fly Drosophila melanogaster ; _BMRB_accession_number 6006 _BMRB_flat_file_name bmr6006.str _Entry_type new _Submission_date 2003-11-14 _Accession_date 2003-11-14 _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 Nagata Koji . . 2 Tanokura Masaru . . 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" 49 "coupling constants" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-16 update BMRB 'Updating system assembly' 2008-07-16 update BMRB 'Updating non-standard residue' 2004-11-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of CCAP from the fruit fly Drosophila melanogaster' _Citation_status 'in preparation' _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 Nagata Koji . . 2 Tanokura Masaru . . stop_ _Journal_abbreviation . _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 . loop_ _Keyword CCAP 'crustacean cardioactive peptide' stop_ save_ ################################## # Molecular system description # ################################## save_system_CCAP _Saveframe_category molecular_system _Mol_system_name CCAP _Abbreviation_common CCAP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CCAP $CCAP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'cardioactive peptide' 'insect ecdysis regulator' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CCAP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CCAP _Abbreviation_common CCAP _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence PFCNAFTGX loop_ _Residue_seq_code _Residue_label 1 PRO 2 PHE 3 CYS 4 ASN 5 ALA 6 PHE 7 THR 8 GLY 9 CYS_NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_CYS_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-CYSTEINAMIDE _Abbreviation_common CYS-NH2 _BMRB_code CYS_NH2 _PDB_code . _Standard_residue_derivative CYS loop_ _Mol_label _Residue_seq_code $CCAP 9 stop_ _Molecular_mass . _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N . N . 0 . ? CA . C . 0 . ? C . C . 0 . ? O . O . 0 . ? CB . C . 0 . ? SG . S . 0 . ? NT . N . 0 . ? H . H . 0 . ? HA . H . 0 . ? HB2 . H . 0 . ? HB3 . H . 0 . ? HG . H . 0 . ? HT1 . H . 0 . ? HT2 . 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 CA ? ? SING N H ? ? SING CA HA ? ? SING CA CB ? ? SING CA C ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CB SG ? ? SING SG HG ? ? DOUB C O ? ? SING C NT ? ? SING NT HT1 ? ? SING NT HT2 ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide CCAP 3 CYS SG CCAP 9 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CCAP 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $CCAP '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 $CCAP 5.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2002.113.19.37 loop_ _Task processing stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.106 loop_ _Task 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.4 loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_ _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_E-COSY_ _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ save_TOCSY_ _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _BMRB_pulse_sequence_accession_number . _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 6.0 0.2 n/a temperature 298 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 TMS H 1 'methyl protons' ppm 0.00 internal direct spherical internal parallel 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 CCAP _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 PRO HA H 4.073 0.003 1 2 . 1 PRO HB2 H 1.837 0.004 1 3 . 1 PRO HB3 H 2.286 0.004 1 4 . 1 PRO HG2 H 1.848 0.001 1 5 . 1 PRO HG3 H 1.848 0.001 1 6 . 1 PRO HD2 H 3.129 0.005 1 7 . 1 PRO HD3 H 3.195 0.002 1 8 . 2 PHE H H 8.749 0.002 1 9 . 2 PHE HA H 4.641 0.005 1 10 . 2 PHE HB2 H 2.763 0.006 1 11 . 2 PHE HB3 H 3.076 0.010 1 12 . 2 PHE HD1 H 7.297 0.002 4 13 . 2 PHE HD2 H 7.297 0.002 4 14 . 2 PHE HE1 H 7.297 0.002 4 15 . 2 PHE HE2 H 7.297 0.002 4 16 . 2 PHE HZ H 7.297 0.002 4 17 . 3 CYS H H 8.520 0.002 1 18 . 3 CYS HA H 4.813 0.001 1 19 . 3 CYS HB2 H 2.943 0.005 1 20 . 3 CYS HB3 H 2.839 0.008 1 21 . 4 ASN H H 8.219 0.003 1 22 . 4 ASN HA H 4.582 0.007 1 23 . 4 ASN HB2 H 2.998 0.008 1 24 . 4 ASN HB3 H 2.684 0.005 1 25 . 4 ASN HD21 H 7.479 0.001 1 26 . 4 ASN HD22 H 8.040 0.002 1 27 . 5 ALA H H 8.786 0.005 1 28 . 5 ALA HA H 3.807 0.001 1 29 . 5 ALA HB H 1.017 0.001 1 30 . 6 PHE H H 8.560 0.009 1 31 . 6 PHE HA H 4.401 0.002 1 32 . 6 PHE HB2 H 3.053 0.003 1 33 . 6 PHE HB3 H 3.053 0.003 1 34 . 6 PHE HD1 H 7.258 0.008 4 35 . 6 PHE HD2 H 7.258 0.008 4 36 . 6 PHE HE1 H 7.258 0.008 4 37 . 6 PHE HE2 H 7.258 0.008 4 38 . 6 PHE HZ H 7.258 0.008 4 39 . 7 THR H H 7.791 0.003 1 40 . 7 THR HA H 4.204 0.002 1 41 . 7 THR HB H 4.174 0.000 1 42 . 7 THR HG2 H 1.013 0.003 1 43 . 8 GLY H H 7.839 0.004 1 44 . 8 GLY HA2 H 3.501 0.008 1 45 . 8 GLY HA3 H 4.292 0.003 1 46 . 9 CYS_NH2 H H 8.667 0.006 1 47 . 9 CYS_NH2 HA H 4.756 0.006 1 48 . 9 CYS_NH2 HB2 H 2.811 0.003 1 49 . 9 CYS_NH2 HB3 H 2.962 0.007 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 16 '15,14,13,12' '38,37,36,35,34' stop_ save_ ######################## # Coupling constants # ######################## save_J_values_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 CCAP _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 1 PRO H 1 PRO HA 11 . . 2 2 3JHNHA 2 PHE H 2 PHE HA 7 . . 2 3 3JHNHA 3 CYS H 3 CYS HA 7 . . 2 4 3JHNHA 4 ASN H 4 ASN HA 7 . . 2 5 3JHNHA 5 ALA H 5 ALA HA 6 . . 2 6 3JHNHA 6 PHE H 6 PHE HA 8 . . 2 7 3JHNHA 7 THR H 7 THR HA 6 . . 2 8 3JHNHA 8 GLY H 8 GLY HA 5 . . 2 9 3JHNHA 9 CYS H 9 CYS HA 7 . . 2 10 3JHAHB 2 PHE HA 2 PHE HB2 3 . . 2 11 3JHAHB 2 PHE HA 2 PHE HB3 12 . . 2 12 3JHAHB 3 CYS HA 3 CYS HB2 5 . . 2 13 3JHAHB 3 CYS HA 3 CYS HB3 11 . . 2 14 3JHAHB 4 ASN HA 4 ASN HB2 4 . . 2 15 3JHAHB 4 ASN HA 4 ASN HB3 11 . . 2 16 3JHAHB 9 CYS_NH2 HA 9 CYS HB2 11 . . 2 17 3JHAHB 9 CYS_NH2 HA 9 CYS HB3 5 . . 2 stop_ save_