data_16023 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tetramer of KIA7H peptide ; _BMRB_accession_number 16023 _BMRB_flat_file_name bmr16023.str _Entry_type original _Submission_date 2008-11-06 _Accession_date 2008-11-06 _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 Lopez-Alonso Jorge P. . 2 Pardo-Cea Miguel A. . 3 'Lopez de la Osa' Jaime . . 4 Chakrabartty Avijit . . 5 Gonzalez Carlos . . 6 Laurents Douglas V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 "13C chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 15391 'Tetrameric structure of KIA7 peptide' 15392 'Tetrameric structure of KIA7F peptide' 16022 'Tetramer of KIA7W peptide' stop_ _Original_release_date 2008-11-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Terminal amino acid in KIA7 determines its stability ; _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 Lopez-Alonso Jorge P. . 2 Pardo-Cea Miguel A. . 3 'Lopez de la Osa' Jaime . . 4 Chakrabartty Avijit . . 5 Gonzalez Carlos . . 6 Laurents Douglas V. . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KIA7H tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIA7H peptide, chain 1' $KIA7H 'KIA7H peptide, chain 2' $KIA7H 'KIA7H peptide, chain 3' $KIA7H 'KIA7H peptide, chain 4' $KIA7H 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_KIA7H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIA7H _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; XAKAAAAAIKAIAAIIKAGG HX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 ALA 3 LYS 4 ALA 5 ALA 6 ALA 7 ALA 8 ALA 9 ILE 10 LYS 11 ALA 12 ILE 13 ALA 14 ALA 15 ILE 16 ILE 17 LYS 18 ALA 19 GLY 20 GLY 21 HIS 22 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ 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 $KIA7H . . . . . . 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 $KIA7H 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIA7H 2.8 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium phosphate' 1 mM 'natural abundance' 'boric acid' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIA7H 1 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium phosphate' 1 mM 'natural abundance' 'boric acid' 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $H2O save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $H2O save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $H2O save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $D2O save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_H2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.45 0.01 pH pressure 1 . atm temperature 278 0.1 K stop_ save_ save_sample_conditions_D2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.49 0.01 pH pressure 1 . atm temperature 278 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_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 _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $H2O $D2O stop_ _Sample_conditions_label $sample_conditions_H2O _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KIA7H peptide, chain 1' _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 2 1 ACE H1 H 2.123 0.001 1 2 2 1 ACE H2 H 2.123 0.001 1 3 2 1 ACE H3 H 2.123 0.001 1 4 2 2 ALA H H 8.585 0.001 1 5 2 2 ALA HA H 4.175 0.001 1 6 2 2 ALA HB H 1.467 0.001 1 7 2 2 ALA CB C 18.74 0.01 1 8 3 3 LYS H H 8.564 0.001 1 9 3 3 LYS HA H 4.225 0.001 1 10 3 3 LYS HB2 H 1.820 0.001 2 11 3 3 LYS HB3 H 1.820 0.001 2 12 3 3 LYS HD2 H 1.697 0.001 2 13 3 3 LYS HD3 H 1.697 0.001 2 14 3 3 LYS HE2 H 2.985 0.001 2 15 3 3 LYS HE3 H 2.985 0.001 2 16 3 3 LYS HG2 H 1.520 0.001 2 17 3 3 LYS HG3 H 1.520 0.001 2 18 3 3 LYS CB C 32.61 0.01 1 19 4 4 ALA H H 8.334 0.001 1 20 4 4 ALA HA H 4.335 0.001 1 21 4 4 ALA HB H 1.554 0.001 1 22 4 4 ALA CB C 18.03 0.01 1 23 5 5 ALA H H 8.513 0.001 1 24 5 5 ALA HA H 3.875 0.001 1 25 5 5 ALA HB H 1.382 0.001 1 26 5 5 ALA CB C 17.38 0.01 1 27 6 6 ALA H H 8.347 0.001 1 28 6 6 ALA HA H 3.918 0.001 1 29 6 6 ALA HB H 1.482 0.001 1 30 6 6 ALA CB C 17.72 0.01 1 31 7 7 ALA H H 7.836 0.001 1 32 7 7 ALA HA H 4.170 0.001 1 33 7 7 ALA HB H 1.516 0.001 1 34 8 8 ALA H H 8.117 0.001 1 35 8 8 ALA HA H 4.188 0.001 1 36 8 8 ALA HB H 1.303 0.001 1 37 8 8 ALA CB C 17.78 0.01 1 38 9 9 ILE H H 8.354 0.001 1 39 9 9 ILE HA H 3.672 0.001 1 40 9 9 ILE HB H 1.841 0.001 1 41 9 9 ILE HD1 H 0.506 0.001 1 42 9 9 ILE HG12 H 1.259 0.001 2 43 9 9 ILE HG13 H 0.992 0.001 2 44 9 9 ILE HG2 H 0.750 0.001 1 45 9 9 ILE CD1 C 12.68 0.01 1 46 9 9 ILE CG2 C 18.20 0.01 1 47 10 10 LYS H H 7.645 0.001 1 48 10 10 LYS HA H 4.025 0.001 1 49 10 10 LYS HB2 H 1.934 0.001 1 50 10 10 LYS HB3 H 1.619 0.001 2 51 10 10 LYS HD2 H 1.699 0.001 2 52 10 10 LYS HD3 H 1.699 0.001 2 53 10 10 LYS HE2 H 3.003 0.001 2 54 10 10 LYS HE3 H 3.003 0.001 2 55 10 10 LYS HG2 H 1.450 0.01 2 56 10 10 LYS HG3 H 1.450 0.01 2 57 10 10 LYS CB C 32.42 0.01 1 58 11 11 ALA H H 7.857 0.001 1 59 11 11 ALA HA H 4.229 0.001 1 60 11 11 ALA HB H 1.581 0.001 1 61 11 11 ALA CB C 18.09 0.01 1 62 12 12 ILE H H 8.580 0.001 1 63 12 12 ILE HA H 3.553 0.001 1 64 12 12 ILE HB H 2.204 0.001 1 65 12 12 ILE HD1 H 0.711 0.001 1 66 12 12 ILE HG12 H 1.880 0.001 2 67 12 12 ILE HG13 H 0.911 0.001 2 68 12 12 ILE HG2 H 0.791 0.001 1 69 12 12 ILE CA C 65.64 0.01 1 70 12 12 ILE CD1 C 13.89 0.01 1 71 12 12 ILE CG2 C 16.87 0.01 1 72 13 13 ALA H H 9.064 0.001 1 73 13 13 ALA HA H 3.857 0.001 1 74 13 13 ALA HB H 1.510 0.001 1 75 13 13 ALA CB C 17.90 0.01 1 76 14 14 ALA H H 7.818 0.001 1 77 14 14 ALA HA H 4.233 0.001 1 78 14 14 ALA HB H 1.557 0.001 1 79 14 14 ALA CB C 17.59 0.01 1 80 15 15 ILE H H 7.476 0.011 1 81 15 15 ILE HA H 3.783 0.001 1 82 15 15 ILE HB H 2.062 0.001 1 83 15 15 ILE HD1 H 0.802 0.001 1 84 15 15 ILE HG12 H 1.753 0.001 2 85 15 15 ILE HG13 H 1.202 0.001 2 86 15 15 ILE HG2 H 0.984 0.001 1 87 15 15 ILE CA C 64.55 0.01 1 88 15 15 ILE CD1 C 14.50 0.01 1 89 15 15 ILE CG2 C 16.90 0.01 1 90 16 16 ILE H H 8.019 0.001 1 91 16 16 ILE HA H 3.782 0.001 1 92 16 16 ILE HB H 2.252 0.001 1 93 16 16 ILE HD1 H 0.676 0.001 1 94 16 16 ILE HG12 H 1.582 0.001 2 95 16 16 ILE HG13 H 1.334 0.001 2 96 16 16 ILE HG2 H 0.932 0.001 1 97 16 16 ILE CD1 C 10.55 0.01 1 98 16 16 ILE CG2 C 17.28 0.01 1 99 17 17 LYS H H 8.421 0.001 1 100 17 17 LYS HA H 4.145 0.001 1 101 17 17 LYS HB2 H 1.890 0.001 2 102 17 17 LYS HB3 H 1.966 0.001 2 103 17 17 LYS HD2 H 1.693 0.001 2 104 17 17 LYS HD3 H 1.693 0.001 2 105 17 17 LYS HE2 H 2.974 0.001 2 106 17 17 LYS HE3 H 2.974 0.001 2 107 17 17 LYS CB C 32.10 0.01 1 108 18 18 ALA H H 8.318 0.001 1 109 18 18 ALA HA H 4.169 0.001 1 110 18 18 ALA HB H 1.514 0.001 1 111 18 18 ALA CB C 17.90 0.01 1 112 19 19 GLY H H 7.579 0.001 1 113 19 19 GLY HA2 H 4.175 0.001 2 114 19 19 GLY HA3 H 3.547 0.001 2 115 20 20 GLY H H 7.741 0.001 1 116 20 20 GLY HA2 H 3.825 0.001 2 117 20 20 GLY HA3 H 3.873 0.001 2 118 21 21 HIS H H 7.799 0.001 1 119 21 21 HIS HA H 4.454 0.001 1 120 21 21 HIS HB2 H 3.065 0.001 2 121 21 21 HIS HB3 H 2.957 0.001 2 122 21 21 HIS HD2 H 7.022 0.001 1 123 21 21 HIS HE1 H 7.625 0.001 1 124 21 22 NH2 HN1 H 7.745 0.001 1 125 21 22 NH2 HN2 H 7.745 0.001 1 stop_ save_