data_5254 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C assigned chemical shifts for chromogranin A, catestatin fragment ; _BMRB_accession_number 5254 _BMRB_flat_file_name bmr5254.str _Entry_type original _Submission_date 2002-01-09 _Accession_date 2002-01-10 _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 Preece Nicholas E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 75 "13C chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-26 original BMRB . stop_ _Original_release_date 2002-01-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H and 13C assigned chemical shifts for chromogranin A, catestatin fragment ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Preece Nicholas E. . 2 O'Connor Daniel T. . 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 'Chromogranin A' catestatin stop_ save_ ################################## # Molecular system description # ################################## save_system_dc15 _Saveframe_category molecular_system _Mol_system_name 'SS cyclic catestatin 15mer' _Abbreviation_common dc15 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SS cyclic catestatin 15mer' $dc15 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_dc15 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Chromagranin A fragment' _Abbreviation_common dc15 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; CFRARGYGFRGPGLC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 349 CYS 2 350 PHE 3 351 ARG 4 352 ALA 5 353 ARG 6 354 GLY 7 355 TYR 8 356 GLY 9 357 PHE 10 358 ARG 11 359 GLY 12 360 PRO 13 361 GLY 14 362 LEU 15 363 CYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-06-26 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 EMBL CAA27636 'chromogranin A [Bos taurus]' 86.67 449 100.00 100.00 1.92e+00 EMBL CAA27841 'unnamed protein product [Bos taurus]' 86.67 449 100.00 100.00 1.92e+00 GenBank AAB21297 'chromogranin A [Bos taurus]' 86.67 449 100.00 100.00 1.92e+00 GenBank AAC48700 'chromogranin A [Bos taurus]' 86.67 449 100.00 100.00 1.92e+00 GenBank AAI05516 'CHGA protein [Bos taurus]' 86.67 449 100.00 100.00 1.92e+00 PRF 1210310A 'chromogranin A,pre' 86.67 449 100.00 100.00 1.92e+00 PRF 1311220A 'chromogranin A' 86.67 450 100.00 100.00 1.92e+00 REF NP_851348 'chromogranin A (parathyroid secretory protein 1) [Bos taurus]' 86.67 449 100.00 100.00 1.92e+00 SWISS-PROT P05059 ; Chromogranin-A precursor (CgA) (Pituitary secretory protein I) (SP-I) [Contains: Vasostatin-1; Chromostatin; Chromacin; Pancreastatin; WE-14; Catestatin] ; 86.67 449 100.00 100.00 1.92e+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 $dc15 Bovine 9913 Eukaryota Metazoa Bos taurus 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 $dc15 '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 $dc15 8 mM . stop_ 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_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_BASHDTOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name BASHDTOCSY _Sample_label . save_ save_C13-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name C13-HSQC _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details DMSO loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7 0.3 n/a temperature 298 0.3 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 C 13 'methyl carbons' ppm 39.51 internal direct spherical internal parallel 1.0 DMSO H 1 'methyl protons' ppm 2.51 internal direct spherical 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label COSY NOESY TOCSY BASHDTOCSY C13-HSQC stop_ loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SS cyclic catestatin 15mer' _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 CYS H H 8.247 0.005 1 2 . 1 CYS CA C 50.84 0.02 1 3 . 1 CYS HA H 4.032 0.005 1 4 . 1 CYS CB C 38.57 0.02 1 5 . 1 CYS HB2 H 2.992 0.005 2 6 . 1 CYS HB3 H 3.203 0.005 1 7 . 2 PHE H H 8.762 0.005 1 8 . 2 PHE CA C 53.89 0.02 1 9 . 2 PHE HA H 4.642 0.005 1 10 . 2 PHE CB C 37.15 0.02 1 11 . 2 PHE HB2 H 2.781 0.005 2 12 . 2 PHE HB3 H 3.015 0.005 1 13 . 2 PHE HD1 H 7.263 0.005 3 14 . 2 PHE CD1 C 128.9 0.02 2 15 . 2 PHE CE1 C 128.05 0.02 2 16 . 3 ARG H H 8.121 0.005 1 17 . 3 ARG CA C 51.9 0.02 1 18 . 3 ARG HA H 4.236 0.005 1 19 . 3 ARG CB C 28.77 0.02 1 20 . 3 ARG HB2 H 1.656 0.005 2 21 . 3 ARG HB3 H 1.469 0.005 1 22 . 3 ARG HG2 H 1.492 0.005 2 23 . 3 ARG HD2 H 3.069 0.005 2 24 . 3 ARG HH11 H 7.575 0.005 2 25 . 3 ARG CG C 24.68 0.02 1 26 . 3 ARG CD C 40.12 0.02 1 27 . 4 ALA H H 7.984 0.005 1 28 . 4 ALA CA C 47.7 0.02 1 29 . 4 ALA HA H 4.304 0.005 1 30 . 4 ALA CB C 18.24 0.02 1 31 . 4 ALA HB H 1.2 0.005 1 32 . 5 ARG H H 8.434 0.005 1 33 . 5 ARG CA C 51.9 0.02 1 34 . 5 ARG HA H 4.258 0.005 1 35 . 5 ARG CB C 28.79 0.02 1 36 . 5 ARG HB2 H 1.497 0.005 2 37 . 5 ARG HB3 H 1.679 0.005 1 38 . 5 ARG HG2 H 1.492 0.005 2 39 . 5 ARG HD2 H 3.086 0.005 2 40 . 5 ARG HH11 H 7.59 0.005 2 41 . 5 ARG CG C 24.68 0.02 1 42 . 5 ARG CD C 40.12 0.02 1 43 . 6 GLY H H 7.934 0.005 1 44 . 6 GLY CA C 41.2 0.02 1 45 . 6 GLY HA2 H 3.929 0.005 2 46 . 6 GLY HA3 H 3.578 0.005 1 47 . 7 TYR H H 8.168 0.005 1 48 . 7 TYR CA C 54.1 0.02 1 49 . 7 TYR HA H 4.427 0.005 1 50 . 7 TYR CB C 36.69 0.02 1 51 . 7 TYR HB2 H 2.617 0.005 2 52 . 7 TYR HB3 H 2.851 0.005 1 53 . 7 TYR HD1 H 7.001 0.005 3 54 . 7 TYR HE1 H 6.626 0.005 3 55 . 7 TYR CD1 C 129.98 0.02 2 56 . 7 TYR CE1 C 114.72 0.02 2 57 . 8 GLY H H 8.329 0.005 1 58 . 8 GLY CA C 41.67 0.02 1 59 . 8 GLY HA2 H 3.475 0.005 2 60 . 8 GLY HA3 H 3.815 0.005 1 61 . 9 PHE H H 8.075 0.005 1 62 . 9 PHE CA C 53.8 0.02 1 63 . 9 PHE HA H 4.521 0.005 1 64 . 9 PHE CB C 37.05 0.02 1 65 . 9 PHE HB2 H 2.782 0.005 2 66 . 9 PHE HB3 H 3.064 0.005 1 67 . 9 PHE HD1 H 7.216 0.005 3 68 . 9 PHE HE1 H 7.116 0.005 3 69 . 9 PHE HZ H 7.005 0.005 1 70 . 9 PHE CD1 C 128.95 0.02 2 71 . 9 PHE CE1 C 127.96 0.02 2 72 . 10 ARG H H 8.184 0.005 1 73 . 10 ARG CA C 51.69 0.02 1 74 . 10 ARG HA H 4.375 0.005 1 75 . 10 ARG CB C 28.89 0.02 1 76 . 10 ARG HB2 H 1.586 0.005 2 77 . 10 ARG HB3 H 1.727 0.005 1 78 . 10 ARG HG2 H 1.492 0.005 2 79 . 10 ARG HD2 H 3.109 0.005 2 80 . 10 ARG HH11 H 7.575 0.005 2 81 . 10 ARG CG C 24.68 0.02 1 82 . 10 ARG CD C 40.12 0.02 1 83 . 11 GLY H H 8.075 0.005 1 84 . 11 GLY CA C 41.39 0.02 1 85 . 11 GLY HA2 H 3.859 0.005 2 86 . 11 GLY HA3 H 3.484 0.005 1 87 . 12 PRO CA C 58.57 0.02 1 88 . 12 PRO HA H 4.497 0.005 1 89 . 12 PRO CB C 29.01 0.02 1 90 . 12 PRO HB2 H 2.001 0.005 2 91 . 12 PRO HB3 H 2.189 0.005 1 92 . 12 PRO HG2 H 1.767 0.005 2 93 . 12 PRO HD2 H 3.457 0.005 2 94 . 12 PRO HD3 H 3.554 0.005 2 95 . 12 PRO CG C 21.68 0.02 1 96 . 12 PRO CD C 45.67 0.02 1 97 . 13 GLY H H 8.231 0.005 1 98 . 13 GLY CA C 41.68 0.02 1 99 . 13 GLY HA2 H 3.789 0.005 2 100 . 13 GLY HA3 H 3.648 0.005 1 101 . 14 LEU H H 7.903 0.005 1 102 . 14 LEU CA C 50.53 0.02 1 103 . 14 LEU HA H 4.422 0.005 1 104 . 14 LEU CB C 40.79 0.02 1 105 . 14 LEU HB2 H 1.481 0.005 2 106 . 14 LEU HB3 H 1.582 0.005 1 107 . 14 LEU HG H 1.611 0.005 1 108 . 14 LEU HD1 H 0.871 0.005 2 109 . 14 LEU HD2 H 0.825 0.005 2 110 . 14 LEU CG C 23.76 0.02 1 111 . 14 LEU CD1 C 21.3 0.02 2 112 . 14 LEU CD2 C 22.8 0.02 2 113 . 15 CYS H H 8.512 0.005 1 114 . 15 CYS CA C 51.04 0.02 1 115 . 15 CYS HA H 4.492 0.005 1 116 . 15 CYS CB C 38.75 0.02 1 117 . 15 CYS HB2 H 2.969 0.005 2 118 . 15 CYS HB3 H 3.179 0.005 1 stop_ save_