data_16022 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tetramer of KIA7W peptide ; _BMRB_accession_number 16022 _BMRB_flat_file_name bmr16022.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" 112 "13C chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-11-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 15391 'Tetrameric structure of KIA7 peptide' 15392 'Tetrameric structure of KIA7F peptide' 16023 'Tetramer of KIA7H peptide' stop_ _Original_release_date 2015-11-16 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 'KIA7W tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIA7W peptide, chain 1' $KIA7W 'KIA7W peptide, chain 2' $KIA7W 'KIA7W peptide, chain 3' $KIA7W 'KIA7W peptide, chain 4' $KIA7W 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_KIA7W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIA7W _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; XAKAAAAAIKAIAAIIKAGG WX ; 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 TRP 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 $KIA7W . . . . . . 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 $KIA7W '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 $KIA7W 3.9 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium acetate' 10 mM [U-2H] D2O 100 % 'natural abundance' stop_ save_ save_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIA7W 3.9 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium acetate' 10 mM [U-2H] 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-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 5.20 0.01 pH pressure 1 . atm temperature 288 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 4.90 0.01 pH pressure 1 . atm temperature 298 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 'KIA7W 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 1 1 ACE H1 H 2.157 0.001 1 2 1 1 ACE H2 H 2.157 0.001 1 3 1 1 ACE H3 H 2.157 0.001 1 4 1 2 ALA H H 8.517 0.001 1 5 1 2 ALA HA H 4.221 0.001 1 6 1 2 ALA HB H 1.484 0.001 1 7 1 2 ALA CA C 55.15 0.01 1 8 1 2 ALA CB C 18.99 0.01 1 9 2 3 LYS H H 8.516 0.001 1 10 2 3 LYS HA H 4.218 0.001 1 11 2 3 LYS HB2 H 1.904 0.001 2 12 2 3 LYS HB3 H 1.703 0.001 2 13 2 3 LYS HD2 H 1.569 0.001 2 14 2 3 LYS HD3 H 1.569 0.001 2 15 2 3 LYS HE2 H 3.008 0.001 2 16 2 3 LYS HE3 H 3.008 0.001 2 17 2 3 LYS HG2 H 1.420 0.001 2 18 2 3 LYS HG3 H 1.420 0.001 2 19 2 3 LYS HZ H 7.568 0.001 1 20 2 3 LYS CA C 58.26 0.01 1 21 2 3 LYS CB C 29.21 0.01 1 22 2 3 LYS CG C 25.28 0.01 1 23 3 4 ALA H H 8.316 0.001 1 24 3 4 ALA HA H 4.390 0.001 1 25 3 4 ALA HB H 1.671 0.001 1 26 3 4 ALA CA C 54.30 0.01 1 27 3 4 ALA CB C 18.52 0.01 1 28 4 5 ALA H H 8.569 0.001 1 29 4 5 ALA HA H 3.840 0.001 1 30 4 5 ALA HB H 1.229 0.001 1 31 4 5 ALA CA C 55.35 0.01 1 32 4 5 ALA CB C 17.46 0.01 1 33 5 6 ALA H H 8.249 0.001 1 34 5 6 ALA HA H 3.713 0.001 1 35 5 6 ALA HB H 1.470 0.001 1 36 5 6 ALA CA C 55.03 0.01 1 37 5 6 ALA CB C 17.91 0.01 1 38 6 7 ALA H H 7.764 0.001 1 39 6 7 ALA HA H 4.135 0.001 1 40 6 7 ALA HB H 1.539 0.001 1 41 6 7 ALA CA C 54.76 0.01 1 42 6 7 ALA CB C 18.22 0.01 1 43 7 8 ALA H H 7.970 0.001 1 44 7 8 ALA HA H 4.205 0.001 1 45 7 8 ALA HB H 1.373 0.001 1 46 7 8 ALA CA C 55.08 0.01 1 47 7 8 ALA CB C 19.20 0.01 1 48 8 9 ILE H H 8.206 0.001 1 49 8 9 ILE HA H 3.431 0.001 1 50 8 9 ILE HB H 1.320 0.001 1 51 8 9 ILE HD1 H 0.035 0.001 1 52 8 9 ILE HG12 H 0.619 0.001 2 53 8 9 ILE HG13 H 0.292 0.001 2 54 8 9 ILE HG2 H -0.09 0.001 1 55 8 9 ILE CA C 62.38 0.01 1 56 8 9 ILE CB C 36.22 0.01 1 57 8 9 ILE CD1 C 12.66 0.01 1 58 8 9 ILE CG1 C 28.43 0.01 1 59 8 9 ILE CG2 C 17.23 0.01 1 60 9 10 LYS H H 7.526 0.001 1 61 9 10 LYS HA H 3.934 0.001 1 62 9 10 LYS HB2 H 1.907 0.001 2 63 9 10 LYS HB3 H 1.738 0.001 2 64 9 10 LYS HD2 H 1.474 0.001 2 65 9 10 LYS HD3 H 1.474 0.001 2 66 9 10 LYS HE2 H 3.033 0.001 2 67 9 10 LYS HE3 H 3.033 0.001 2 68 9 10 LYS HG2 H 1.626 0.001 2 69 9 10 LYS HG3 H 1.626 0.001 2 70 9 10 LYS HZ H 7.638 0.001 1 71 9 10 LYS CA C 59.79 0.01 1 72 9 10 LYS CB C 29.48 0.01 1 73 9 10 LYS CE C 41.97 0.01 1 74 9 10 LYS CG C 25.63 0.01 1 75 10 11 ALA H H 7.755 0.001 1 76 10 11 ALA HA H 4.223 0.001 1 77 10 11 ALA HB H 1.569 0.001 1 78 10 11 ALA CA C 54.26 0.01 1 79 10 11 ALA CB C 17.98 0.01 1 80 11 12 ILE H H 8.540 0.001 1 81 11 12 ILE HA H 3.528 0.001 1 82 11 12 ILE HB H 1.789 0.001 1 83 11 12 ILE HD1 H 0.644 0.001 1 84 11 12 ILE HG12 H 0.852 0.001 2 85 11 12 ILE HG13 H 2.151 0.001 2 86 11 12 ILE HG2 H 0.747 0.001 1 87 11 12 ILE CA C 65.94 0.01 1 88 11 12 ILE CB C 38.22 0.01 1 89 11 12 ILE CD1 C 13.96 0.01 1 90 11 12 ILE CG1 C 30.31 0.01 1 91 11 12 ILE CG2 C 17.19 0.01 1 92 12 13 ALA H H 9.097 0.001 1 93 12 13 ALA HA H 3.879 0.001 1 94 12 13 ALA HB H 1.541 0.001 1 95 12 13 ALA CA C 55.60 0.01 1 96 13 14 ALA H H 7.791 0.001 1 97 13 14 ALA HA H 4.234 0.001 1 98 13 14 ALA HB H 1.575 0.001 1 99 14 15 ILE H H 7.446 0.001 1 100 14 15 ILE HA H 3.783 0.001 1 101 14 15 ILE HB H 2.096 0.001 1 102 14 15 ILE HD1 H 0.808 0.001 1 103 14 15 ILE HG12 H 1.817 0.001 2 104 14 15 ILE HG13 H 1.147 0.001 2 105 14 15 ILE HG2 H 1.036 0.001 1 106 14 15 ILE CA C 65.17 0.01 1 107 14 15 ILE CB C 38.60 0.01 1 108 14 15 ILE CD1 C 14.80 0.01 1 109 14 15 ILE CG2 C 17.01 0.01 1 110 15 16 ILE H H 8.076 0.001 1 111 15 16 ILE HA H 4.196 0.001 1 112 15 16 ILE HB H 2.349 0.001 1 113 15 16 ILE HD1 H 0.683 0.001 1 114 15 16 ILE HG12 H 1.757 0.001 2 115 15 16 ILE HG13 H 1.285 0.001 2 116 15 16 ILE HG2 H 1.047 0.001 1 117 15 16 ILE CA C 62.13 0.01 1 118 15 16 ILE CB C 36.37 0.01 1 119 15 16 ILE CD1 C 10.68 0.01 1 120 15 16 ILE CG1 C 28.24 0.01 1 121 15 16 ILE CG2 C 18.32 0.01 1 122 16 17 LYS H H 8.582 0.001 1 123 16 17 LYS HA H 4.117 0.001 1 124 16 17 LYS HB2 H 1.902 0.001 2 125 16 17 LYS HB3 H 1.997 0.001 2 126 16 17 LYS HD2 H 1.708 0.001 2 127 16 17 LYS HD3 H 1.708 0.001 2 128 16 17 LYS HE2 H 2.994 0.001 2 129 16 17 LYS HE3 H 2.994 0.001 2 130 16 17 LYS HG2 H 1.410 0.001 2 131 16 17 LYS HG3 H 1.410 0.001 2 132 16 17 LYS HZ H 7.573 0.001 1 133 16 17 LYS CA C 59.05 0.01 1 134 16 17 LYS CB C 32.55 0.01 1 135 16 17 LYS CE C 41.99 0.01 1 136 17 18 ALA H H 8.211 0.001 1 137 17 18 ALA HA H 4.102 0.001 1 138 17 18 ALA HB H 1.508 0.001 1 139 17 18 ALA CA C 54.66 0.01 1 140 18 19 GLY H H 7.391 0.001 1 141 18 19 GLY HA2 H 3.692 0.001 2 142 18 19 GLY HA3 H 2.785 0.001 2 143 19 20 GLY H H 7.391 0.001 1 144 19 20 GLY HA2 H 3.717 0.001 2 145 19 20 GLY HA3 H 3.717 0.001 2 146 19 20 GLY CA C 44.33 0.01 1 147 20 21 TRP H H 7.300 0.01 1 148 20 21 TRP HA H 4.550 0.001 1 149 20 21 TRP HB2 H 3.014 0.001 2 150 20 21 TRP HB3 H 3.284 0.001 2 151 20 21 TRP HD1 H 7.294 0.001 1 152 20 21 TRP HE1 H 10.207 0.001 1 153 20 21 TRP HE3 H 7.821 0.01 1 154 20 21 TRP HH2 H 6.948 0.01 1 155 20 21 TRP HZ2 H 7.279 0.01 1 156 20 21 TRP HZ3 H 6.940 0.01 1 157 20 21 TRP CA C 58.78 0.01 1 158 20 21 TRP CB C 29.32 0.01 1 159 20 22 NH2 HN1 H 7.156 0.01 2 160 20 22 NH2 HN2 H 7.738 0.01 2 stop_ save_