data_20080 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and interactions in membranes of human and bovine Catestatin by solution and solid-state NMR spectroscopy ; _BMRB_accession_number 20080 _BMRB_flat_file_name bmr20080.str _Entry_type new _Submission_date 2009-04-09 _Accession_date 2009-04-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structuture of human Catestatin variant hCGA(G364S)in the presence of DPC micells' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sugewara Masae . . 2 Resende Jarbas M. . 3 Moraes Cleria M. . 4 Chich Jean-Francois . . 5 Marquette Arnaud . . 6 Metz-Boutigue Marie-Helene . . 7 Bechinger Burkhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-09 update BMRB 'complete entry citation' 2010-03-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Membrane structure and interactions of human catestatin by multidimensional solution and solid-state NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20103720 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sugawara Masae . . 2 Resende Jarbas M. . 3 Moraes 'Cleria Mendonca' . . 4 Marquette Arnaud . . 5 Chich Jean-Francois . . 6 Metz-Boutigue Marie-Helene . . 7 Bechinger Burkhard . . stop_ _Journal_abbreviation 'FASEB J.' _Journal_name_full 'The FASEB journal' _Journal_volume 24 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1737 _Page_last 1746 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hCGA(G364S) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hCGA(G364S) $hCGA(G364S) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hCGA(G364S) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hCGA(G364S) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; SSMKLSFRARAYSFRGPGPQ L ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 MET 4 LYS 5 LEU 6 SER 7 PHE 8 ARG 9 ALA 10 ARG 11 ALA 12 TYR 13 SER 14 PHE 15 ARG 16 GLY 17 PRO 18 GLY 19 PRO 20 GLN 21 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 GB AKI70208 "CHGA, partial [synthetic construct]" 100.00 457 100.00 100.00 9.88e-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 $hCGA(G364S) 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 $hCGA(G364S) 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM of hCGA(G364S)in the presence of 400 mM DPC-d38 micells. 10 mM phosphate buffer at pH 5.5, 5% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hCGA(G364S) 2.0 mM 'natural abundance' DPC-d38 400 mM [U-2H] D2O 95 % [U-2H] H2O 5.0 % 'natural abundance' PB 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '2 mM of hCGA(G364S)in the presence of 400 mM DPC-d38 micells. 10 mM phosphate buffer at pH 5.5, 5% D2O.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298.0 . K pH 5.5 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_G346S-cs.txt _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name hCGA(G364S) _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 1 SER HA H 4.348 . 1 2 1 1 SER HB2 H 4.100 . 2 3 1 1 SER HB3 H 3.993 . 2 4 2 2 SER H H 8.283 . 1 5 2 2 SER HA H 4.022 . 1 6 2 2 SER HB2 H 3.567 . 2 7 2 2 SER HB3 H 3.567 . 2 8 3 3 MET H H 8.701 . 1 9 3 3 MET HA H 4.362 . 1 10 3 3 MET HB2 H 1.982 . 2 11 3 3 MET HB3 H 1.982 . 2 12 3 3 MET HG2 H 2.523 . 2 13 3 3 MET HG3 H 2.470 . 2 14 4 4 LYS H H 8.372 . 1 15 4 4 LYS HA H 4.217 . 1 16 4 4 LYS HB2 H 1.736 . 2 17 4 4 LYS HB3 H 1.736 . 2 18 4 4 LYS HD2 H 1.620 . 2 19 4 4 LYS HD3 H 1.620 . 2 20 4 4 LYS HE2 H 2.928 . 2 21 4 4 LYS HE3 H 2.928 . 2 22 4 4 LYS HG2 H 1.390 . 2 23 4 4 LYS HG3 H 1.306 . 2 24 5 5 LEU H H 8.188 . 1 25 5 5 LEU HA H 4.257 . 1 26 5 5 LEU HB2 H 1.618 . 2 27 5 5 LEU HB3 H 1.618 . 2 28 5 5 LEU HD1 H 0.914 . 2 29 5 5 LEU HD2 H 0.852 . 2 30 5 5 LEU HG H 1.474 . 1 31 6 6 SER H H 8.254 . 1 32 6 6 SER HA H 4.382 . 1 33 6 6 SER HB2 H 3.983 . 2 34 6 6 SER HB3 H 3.809 . 2 35 7 7 PHE H H 8.504 . 1 36 7 7 PHE HA H 4.335 . 1 37 7 7 PHE HB2 H 3.087 . 2 38 7 7 PHE HB3 H 3.087 . 2 39 7 7 PHE HD1 H 7.188 . 3 40 7 7 PHE HD2 H 7.188 . 3 41 8 8 ARG H H 8.385 . 1 42 8 8 ARG HA H 3.873 . 1 43 8 8 ARG HB2 H 1.775 . 2 44 8 8 ARG HB3 H 1.775 . 2 45 8 8 ARG HD2 H 3.090 . 2 46 8 8 ARG HD3 H 3.090 . 2 47 8 8 ARG HG2 H 1.599 . 2 48 8 8 ARG HG3 H 1.535 . 2 49 9 9 ALA H H 8.009 . 1 50 9 9 ALA HA H 4.085 . 1 51 9 9 ALA HB H 1.388 . 1 52 10 10 ARG H H 7.930 . 1 53 10 10 ARG HA H 4.082 . 1 54 10 10 ARG HB2 H 1.804 . 2 55 10 10 ARG HB3 H 1.804 . 2 56 10 10 ARG HD2 H 3.098 . 2 57 10 10 ARG HD3 H 3.098 . 2 58 10 10 ARG HG2 H 1.515 . 2 59 10 10 ARG HG3 H 1.515 . 2 60 11 11 ALA H H 8.097 . 1 61 11 11 ALA HA H 4.078 . 1 62 11 11 ALA HB H 1.209 . 1 63 12 12 TYR H H 7.931 . 1 64 12 12 TYR HA H 4.326 . 1 65 12 12 TYR HB2 H 2.945 . 2 66 12 12 TYR HB3 H 2.945 . 2 67 12 12 TYR HD1 H 7.013 . 3 68 12 12 TYR HD2 H 7.013 . 3 69 12 12 TYR HE1 H 6.717 . 3 70 13 13 SER H H 7.797 . 1 71 13 13 SER HA H 4.380 . 1 72 13 13 SER HB2 H 3.771 . 2 73 13 13 SER HB3 H 3.771 . 2 74 14 14 PHE H H 7.998 . 1 75 14 14 PHE HA H 4.458 . 1 76 14 14 PHE HB2 H 3.089 . 2 77 14 14 PHE HB3 H 3.089 . 2 78 14 14 PHE HD1 H 7.268 . 3 79 14 14 PHE HD2 H 7.268 . 3 80 15 15 ARG H H 8.070 . 1 81 15 15 ARG HA H 4.244 . 1 82 15 15 ARG HB2 H 1.848 . 2 83 15 15 ARG HB3 H 1.848 . 2 84 15 15 ARG HD2 H 3.109 . 2 85 15 15 ARG HD3 H 3.109 . 2 86 15 15 ARG HG2 H 1.677 . 2 87 15 15 ARG HG3 H 1.539 . 2 88 16 16 GLY H H 7.913 . 1 89 16 16 GLY HA2 H 3.983 . 2 90 16 16 GLY HA3 H 3.983 . 2 91 17 17 PRO HA H 4.352 . 1 92 17 17 PRO HB2 H 2.215 . 2 93 17 17 PRO HB3 H 2.215 . 2 94 17 17 PRO HD2 H 3.559 . 2 95 17 17 PRO HD3 H 3.559 . 2 96 17 17 PRO HG2 H 1.981 . 2 97 17 17 PRO HG3 H 1.871 . 2 98 18 18 GLY H H 8.520 . 1 99 18 18 GLY HA2 H 4.100 . 2 100 18 18 GLY HA3 H 4.100 . 2 101 19 19 PRO HA H 4.415 . 1 102 19 19 PRO HB2 H 2.221 . 2 103 19 19 PRO HB3 H 2.221 . 2 104 19 19 PRO HD2 H 3.603 . 2 105 19 19 PRO HD3 H 3.603 . 2 106 19 19 PRO HG2 H 1.997 . 2 107 19 19 PRO HG3 H 1.997 . 2 108 20 20 GLN H H 8.429 . 1 109 20 20 GLN HA H 4.260 . 1 110 20 20 GLN HB2 H 2.070 . 2 111 20 20 GLN HB3 H 1.920 . 2 112 20 20 GLN HG2 H 2.312 . 2 113 20 20 GLN HG3 H 2.312 . 2 114 21 21 LEU H H 7.885 . 1 115 21 21 LEU HA H 4.133 . 1 116 21 21 LEU HB2 H 1.527 . 2 117 21 21 LEU HB3 H 1.527 . 2 118 21 21 LEU HD1 H 0.866 . 2 119 21 21 LEU HD2 H 0.825 . 2 120 21 21 LEU HG H 1.527 . 1 stop_ save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_