data_5463 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human catestatin 21-mer ; _BMRB_accession_number 5463 _BMRB_flat_file_name bmr5463.str _Entry_type original _Submission_date 2002-07-16 _Accession_date 2002-07-16 _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 O'Connor D. T. . 2 Preece N. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 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 ; Conformational preferences and activities of peptides from the catecholamine release-inhibitory (catestatin) region of chromogranin A. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 15150739 _PubMed_ID 14759560 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nguyen M. . . 2 Preece N. E. . 3 Mahata M. . . 4 Mahata S. K. . 5 Tsigelny I. . . 6 O'Connor D. T. . stop_ _Journal_abbreviation 'Regul. Pept.' _Journal_volume 118 _Journal_issue 1-2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 75 _Page_last 87 _Year 2004 _Details . loop_ _Keyword Glycoprotein Amidation Phosphorylation stop_ save_ ################################## # Molecular system description # ################################## save_system_catestatin _Saveframe_category molecular_system _Mol_system_name catestatin _Abbreviation_common catestatin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label catestatin $cat_A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'signaling protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cat_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'catestatin chain A' _Name_variant 'chromogranin A' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; SSMKLSFRARAYGFRGPGPQ L ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 370 SER 2 371 SER 3 372 MET 4 373 LYS 5 374 LEU 6 375 SER 7 376 PHE 8 377 ARG 9 378 ALA 10 379 ARG 11 380 ALA 12 381 TYR 13 382 GLY 14 383 PHE 15 384 ARG 16 385 GLY 17 386 PRO 18 387 GLY 19 388 PRO 20 389 GLN 21 390 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1LV4 "Human Catestatin 21-Mer" 100.00 21 100.00 100.00 9.40e-05 DBJ BAD97101 "chromogranin A variant [Homo sapiens]" 100.00 457 100.00 100.00 3.38e-04 DBJ BAE01874 "unnamed protein product [Macaca fascicularis]" 95.24 458 100.00 100.00 2.90e-04 DBJ BAG36496 "unnamed protein product [Homo sapiens]" 100.00 457 100.00 100.00 2.93e-04 EMBL CAD62591 "unnamed protein product [Homo sapiens]" 100.00 367 100.00 100.00 1.39e-04 GB AAA52017 "chromogranin A precursor [Homo sapiens]" 100.00 457 100.00 100.00 3.45e-04 GB AAB53685 "chromogranin A [Homo sapiens]" 100.00 457 100.00 100.00 2.93e-04 GB AAH01059 "Chromogranin A (parathyroid secretory protein 1) [Homo sapiens]" 100.00 457 100.00 100.00 3.45e-04 GB AAH06459 "Chromogranin A (parathyroid secretory protein 1) [Homo sapiens]" 100.00 457 100.00 100.00 3.45e-04 GB AAH09384 "CHGA protein, partial [Homo sapiens]" 100.00 404 100.00 100.00 6.54e-05 PRF 1414386A "tumor derived peptide" 100.00 194 100.00 100.00 2.71e-05 REF NP_001265379 "chromogranin-A precursor [Macaca mulatta]" 95.24 458 100.00 100.00 1.70e-03 REF NP_001266 "chromogranin-A isoform 1 preproprotein [Homo sapiens]" 100.00 457 100.00 100.00 3.45e-04 REF NP_001288619 "chromogranin-A isoform 2 preproprotein [Homo sapiens]" 100.00 306 100.00 100.00 7.03e-05 REF XP_003260951 "PREDICTED: chromogranin-A [Nomascus leucogenys]" 100.00 460 100.00 100.00 5.73e-04 REF XP_003832837 "PREDICTED: chromogranin-A [Pan paniscus]" 100.00 459 100.00 100.00 3.30e-04 SP P10645 "RecName: Full=Chromogranin-A; Short=CgA; AltName: Full=Pituitary secretory protein I; Short=SP-I; Contains: RecName: Full=Vasos" 100.00 457 100.00 100.00 3.45e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cat_A 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 _Details $cat_A 'chemical synthesis' . . . . . 'Solid-phase 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 $cat_A . mM . D20 90 % . H2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 5.3F loop_ _Task collection stop_ _Details Varian save_ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task 'data analysis' stop_ _Details Accelrys save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version C loop_ _Task 'structure solution' stop_ _Details Accelrys save_ save_NMRARCHITECHT _Saveframe_category software _Name NMRARCHITECHT _Version . loop_ _Task refinement stop_ _Details MSI 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_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.9 . n/a temperature 303 . K 'ionic strength' 6.4 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _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 . H 1 . ppm . . . . . . 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name catestatin _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 3.898 . . 2 . 1 SER HB3 H 3.654 . . 3 . 1 SER HB2 H 3.734 . . 4 . 2 SER H H 8.560 . . 5 . 2 SER HA H 4.404 . . 6 . 2 SER HB3 H 3.560 . . 7 . 2 SER HB2 H 3.616 . . 8 . 3 MET H H 8.125 . . 9 . 3 MET HG2 H 2.413 . . 10 . 3 MET HB2 H 1.889 . . 11 . 3 MET HB3 H 1.771 . . 12 . 3 MET HA H 4.353 . . 13 . 3 MET HE H 2.053 . . 14 . 4 LYS H H 8.045 . . 15 . 4 LYS HE2 H 2.734 . . 16 . 4 LYS HD2 H 1.614 . . 17 . 4 LYS HG3 H 1.477 . . 18 . 4 LYS HG2 H 1.276 . . 19 . 4 LYS HA H 4.209 . . 20 . 4 LYS HZ H 7.686 . . 21 . 5 LEU H H 7.981 . . 22 . 5 LEU HA H 4.181 . . 23 . 5 LEU HB2 H 1.611 . . 24 . 5 LEU HG H 1.493 . . 25 . 5 LEU HD1 H 0.865 . . 26 . 5 LEU HD2 H 0.811 . . 27 . 6 SER H H 8.074 . . 28 . 6 SER HB3 H 3.589 . . 29 . 6 SER HA H 4.222 . . 30 . 6 SER HB2 H 3.673 . . 31 . 7 PHE H H 7.940 . . 32 . 7 PHE HA H 4.514 . . 33 . 7 PHE HB2 H 3.028 . . 34 . 7 PHE HB3 H 2.801 . . 35 . 7 PHE HD1 H 7.195 . . 36 . 8 ARG H H 8.110 . . 37 . 8 ARG HA H 4.236 . . 38 . 8 ARG HD2 H 3.069 . . 39 . 8 ARG HB2 H 1.668 . . 40 . 8 ARG HG2 H 1.480 . . 41 . 8 ARG HE H 7.539 . . 42 . 9 ALA H H 7.959 . . 43 . 9 ALA HA H 4.252 . . 44 . 9 ALA HB H 1.211 . . 45 . 10 ARG H H 8.014 . . 46 . 10 ARG HA H 4.201 . . 47 . 10 ARG HD2 H 3.027 . . 48 . 10 ARG HG2 H 1.486 . . 49 . 10 ARG HB2 H 1.637 . . 50 . 10 ARG HE H 7.503 . . 51 . 11 ALA H H 7.836 . . 52 . 11 ALA HA H 4.218 . . 53 . 11 ALA HB H 1.139 . . 54 . 12 TYR H H 7.902 . . 55 . 12 TYR HA H 4.357 . . 56 . 12 TYR HB2 H 2.824 . . 57 . 12 TYR HB3 H 2.652 . . 58 . 12 TYR HD1 H 6.976 . . 59 . 12 TYR HE1 H 6.602 . . 60 . 13 GLY H H 7.969 . . 61 . 13 GLY HA2 H 3.998 . . 62 . 13 GLY HA3 H 3.849 . . 63 . 14 PHE H H 8.013 . . 64 . 14 PHE HB2 H 3.027 . . 65 . 14 PHE HB3 H 2.754 . . 66 . 14 PHE HD1 H 7.090 . . 67 . 14 PHE HZ H 6.988 . . 68 . 14 PHE HE1 H 7.195 . . 69 . 14 PHE HA H 4.573 . . 70 . 15 ARG H H 8.260 . . 71 . 15 ARG HA H 4.342 . . 72 . 15 ARG HD2 H 3.084 . . 73 . 15 ARG HB2 H 1.699 . . 74 . 15 ARG HG2 H 1.510 . . 75 . 15 ARG HE H 7.503 . . 76 . 16 GLY H H 7.892 . . 77 . 16 GLY HA2 H 3.941 . . 78 . 16 GLY HA3 H 3.513 . . 79 . 17 PRO HA H 4.474 . . 80 . 17 PRO HD2 H 3.442 . . 81 . 17 PRO HD3 H 3.368 . . 82 . 17 PRO HG3 H 2.180 . . 83 . 17 PRO HG2 H 2.000 . . 84 . 17 PRO HB2 H 1.765 . . 85 . 17 PRO HB3 H 1.528 . . 86 . 18 GLY H H 8.298 . . 87 . 18 GLY HA2 H 3.806 . . 88 . 18 GLY HA3 H 3.674 . . 89 . 19 PRO HA H 4.312 . . 90 . 19 PRO HB2 H 1.411 . . 91 . 19 PRO HD2 H 0.846 . . 92 . 19 PRO HB3 H 1.533 . . 93 . 20 GLN H H 8.076 . . 94 . 20 GLN HA H 4.222 . . 95 . 20 GLN HB2 H 2.088 . . 96 . 20 GLN HB3 H 1.874 . . 97 . 20 GLN HE21 H 7.205 . . 98 . 20 GLN HE22 H 6.729 . . 99 . 20 GLN HG2 H 1.717 . . 100 . 21 LEU H H 7.864 . . 101 . 21 LEU HA H 4.321 . . 102 . 21 LEU HG H 1.548 . . 103 . 21 LEU HB2 H 1.381 . . 104 . 21 LEU HD1 H 0.840 . . 105 . 21 LEU HD2 H 0.802 . . 106 . 21 LEU HB3 H 1.395 . . stop_ save_