data_16187 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H Chemical Shift Assignments for FP1 ; _BMRB_accession_number 16187 _BMRB_flat_file_name bmr16187.str _Entry_type new _Submission_date 2009-02-26 _Accession_date 2009-02-26 _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 Araki Mitsugu . . 2 Tamura Atsuo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 189 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-04-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solubility-dependent structural formation of a 25-residue natively unfolded protein, induced by addition of a seven-residue peptide fragment ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19292861 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Araki Mitsugu . . 2 Tamura Atsuo . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS Journal' _Journal_volume 276 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2336 _Page_last 2347 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FP1 $FP1 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_FP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FP1 _Molecular_mass 3519.278 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; YAFACPACPKRFMRSDALSK HIKTAFIVVALG ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ALA 3 PHE 4 ALA 5 CYS 6 PRO 7 ALA 8 CYS 9 PRO 10 LYS 11 ARG 12 PHE 13 MET 14 ARG 15 SER 16 ASP 17 ALA 18 LEU 19 SER 20 LYS 21 HIS 22 ILE 23 LYS 24 THR 25 ALA 26 PHE 27 ILE 28 VAL 29 VAL 30 ALA 31 LEU 32 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2KFQ "Nmr Structure Of Fp1" 100.00 32 100.00 100.00 2.34e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FP1 . . . . . . 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 $FP1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '3mM protein concentration' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FP1 3 mM 'natural abundance' 'acetic acid' 25 mM '[U-100% 2H]' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293.15 . K pH 3.0 . pH pressure 1 . atm 'ionic strength' 50 . mM 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 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H COSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FP1 _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 TYR HA H 4.157 0.003 1 2 1 1 TYR HB2 H 3.021 0.007 2 3 1 1 TYR HB3 H 3.021 0.007 2 4 1 1 TYR HD1 H 7.065 0.009 3 5 1 1 TYR HD2 H 7.065 0.009 3 6 1 1 TYR HE1 H 6.823 0.007 3 7 1 1 TYR HE2 H 6.823 0.007 3 8 2 2 ALA H H 8.459 0.004 1 9 2 2 ALA HA H 4.342 0.006 1 10 2 2 ALA HB H 1.279 0.006 . 11 3 3 PHE H H 8.094 0.006 1 12 3 3 PHE HA H 4.570 0.009 1 13 3 3 PHE HB2 H 3.028 0.000 2 14 3 3 PHE HB3 H 3.123 0.007 2 15 3 3 PHE HD1 H 7.275 0.008 3 16 3 3 PHE HD2 H 7.275 0.008 3 17 3 3 PHE HE1 H 7.344 0.006 3 18 3 3 PHE HE2 H 7.344 0.006 3 19 4 4 ALA H H 8.276 0.010 1 20 4 4 ALA HA H 4.310 0.013 1 21 4 4 ALA HB H 1.323 0.004 . 22 5 5 CYS H H 8.362 0.011 1 23 5 5 CYS HA H 4.722 0.009 1 24 5 5 CYS HB2 H 2.855 0.009 2 25 5 5 CYS HB3 H 2.923 0.006 2 26 6 6 PRO HA H 4.412 0.004 1 27 6 6 PRO HB2 H 2.016 0.003 2 28 6 6 PRO HB3 H 2.301 0.010 2 29 6 6 PRO HD2 H 3.766 0.014 2 30 6 6 PRO HD3 H 3.791 0.009 2 31 6 6 PRO HG2 H 1.906 0.006 2 32 6 6 PRO HG3 H 1.906 0.006 2 33 7 7 ALA H H 8.376 0.009 1 34 7 7 ALA HA H 4.312 0.008 1 35 7 7 ALA HB H 1.378 0.006 . 36 8 8 CYS H H 8.370 0.003 1 37 8 8 CYS HA H 4.762 0.010 1 38 8 8 CYS HB2 H 2.890 0.001 2 39 8 8 CYS HB3 H 2.917 0.004 2 40 9 9 PRO HA H 4.409 0.003 1 41 9 9 PRO HB2 H 2.017 0.005 2 42 9 9 PRO HB3 H 2.300 0.006 2 43 9 9 PRO HD2 H 3.763 0.007 2 44 9 9 PRO HD3 H 3.791 0.005 2 45 9 9 PRO HG2 H 1.907 0.000 2 46 9 9 PRO HG3 H 1.907 0.000 2 47 10 10 LYS H H 8.383 0.009 1 48 10 10 LYS HA H 4.220 0.004 1 49 10 10 LYS HB2 H 1.743 0.008 2 50 10 10 LYS HB3 H 1.743 0.008 2 51 10 10 LYS HD2 H 1.695 0.000 2 52 10 10 LYS HD3 H 1.695 0.000 2 53 10 10 LYS HE2 H 2.999 0.000 2 54 10 10 LYS HE3 H 2.999 0.000 2 55 10 10 LYS HG2 H 1.455 0.004 2 56 10 10 LYS HG3 H 1.455 0.004 2 57 11 11 ARG H H 8.266 0.010 1 58 11 11 ARG HA H 4.279 0.007 1 59 11 11 ARG HB2 H 1.696 0.008 2 60 11 11 ARG HB3 H 1.696 0.008 2 61 11 11 ARG HD2 H 3.124 0.003 2 62 11 11 ARG HD3 H 3.124 0.003 2 63 11 11 ARG HE H 7.159 0.006 1 64 11 11 ARG HG2 H 1.455 0.002 2 65 11 11 ARG HG3 H 1.455 0.002 2 66 12 12 PHE H H 8.300 0.010 1 67 12 12 PHE HA H 4.643 0.011 1 68 12 12 PHE HB2 H 3.016 0.008 2 69 12 12 PHE HB3 H 3.122 0.006 2 70 12 12 PHE HD1 H 7.241 0.007 3 71 12 12 PHE HD2 H 7.241 0.007 3 72 12 12 PHE HE1 H 7.314 0.008 3 73 12 12 PHE HE2 H 7.314 0.008 3 74 12 12 PHE HZ H 7.330 0.005 1 75 13 13 MET H H 8.232 0.007 1 76 13 13 MET HA H 4.457 0.007 1 77 13 13 MET HB2 H 1.952 0.004 2 78 13 13 MET HB3 H 2.033 0.006 2 79 13 13 MET HG2 H 2.483 0.007 2 80 13 13 MET HG3 H 2.538 0.007 2 81 14 14 ARG H H 8.394 0.004 1 82 14 14 ARG HA H 4.319 0.007 1 83 14 14 ARG HB2 H 1.785 0.003 2 84 14 14 ARG HB3 H 1.889 0.008 2 85 14 14 ARG HD2 H 3.222 0.007 2 86 14 14 ARG HD3 H 3.222 0.007 2 87 14 14 ARG HE H 7.297 0.004 1 88 14 14 ARG HG2 H 1.675 0.008 2 89 14 14 ARG HG3 H 1.675 0.008 2 90 15 15 SER H H 8.448 0.006 1 91 15 15 SER HA H 4.435 0.006 1 92 15 15 SER HB2 H 3.854 0.008 2 93 15 15 SER HB3 H 3.927 0.001 2 94 16 16 ASP H H 8.541 0.004 1 95 16 16 ASP HA H 4.704 0.006 1 96 16 16 ASP HB2 H 2.850 0.010 2 97 16 16 ASP HB3 H 2.850 0.010 2 98 17 17 ALA H H 8.239 0.003 1 99 17 17 ALA HA H 4.273 0.007 1 100 17 17 ALA HB H 1.403 0.009 . 101 18 18 LEU H H 8.148 0.006 1 102 18 18 LEU HA H 4.351 0.003 1 103 18 18 LEU HB2 H 1.671 0.012 2 104 18 18 LEU HB3 H 1.671 0.012 2 105 18 18 LEU HD1 H 0.901 0.008 . 106 18 18 LEU HD2 H 0.947 0.004 . 107 18 18 LEU HG H 1.615 0.010 1 108 19 19 SER H H 8.137 0.002 1 109 19 19 SER HA H 4.383 0.005 1 110 19 19 SER HB2 H 3.845 0.012 2 111 19 19 SER HB3 H 3.889 0.014 2 112 20 20 LYS H H 8.226 0.004 1 113 20 20 LYS HA H 4.296 0.005 1 114 20 20 LYS HB2 H 1.708 0.001 2 115 20 20 LYS HB3 H 1.792 0.012 2 116 20 20 LYS HD2 H 1.683 0.002 2 117 20 20 LYS HD3 H 1.683 0.002 2 118 20 20 LYS HE2 H 2.992 0.013 2 119 20 20 LYS HE3 H 2.992 0.013 2 120 20 20 LYS HG2 H 1.377 0.007 2 121 20 20 LYS HG3 H 1.443 0.000 2 122 21 21 HIS H H 8.491 0.008 1 123 21 21 HIS HA H 4.714 0.008 1 124 21 21 HIS HB2 H 3.155 0.004 2 125 21 21 HIS HB3 H 3.249 0.010 2 126 21 21 HIS HD2 H 7.281 0.003 1 127 21 21 HIS HE1 H 8.622 0.004 1 128 22 22 ILE H H 8.215 0.005 1 129 22 22 ILE HA H 4.176 0.004 1 130 22 22 ILE HB H 1.844 0.004 1 131 22 22 ILE HD1 H 0.860 0.007 . 132 22 22 ILE HG12 H 1.174 0.001 2 133 22 22 ILE HG13 H 1.451 0.004 2 134 22 22 ILE HG2 H 0.906 0.005 . 135 23 23 LYS H H 8.548 0.005 1 136 23 23 LYS HA H 4.374 0.005 1 137 23 23 LYS HB2 H 1.768 0.007 2 138 23 23 LYS HB3 H 1.848 0.006 2 139 23 23 LYS HD2 H 1.718 0.000 2 140 23 23 LYS HD3 H 1.718 0.000 2 141 23 23 LYS HE2 H 3.011 0.004 2 142 23 23 LYS HE3 H 3.011 0.004 2 143 23 23 LYS HG2 H 1.405 0.008 2 144 23 23 LYS HG3 H 1.471 0.011 2 145 24 24 THR H H 8.152 0.003 1 146 24 24 THR HA H 4.286 0.006 1 147 24 24 THR HB H 4.151 0.007 1 148 24 24 THR HG2 H 1.173 0.007 . 149 25 25 ALA H H 8.315 0.006 1 150 25 25 ALA HA H 4.307 0.008 1 151 25 25 ALA HB H 1.310 0.009 . 152 26 26 PHE H H 8.176 0.006 1 153 26 26 PHE HA H 4.639 0.009 1 154 26 26 PHE HB2 H 3.013 0.005 2 155 26 26 PHE HB3 H 3.102 0.008 2 156 26 26 PHE HD1 H 7.234 0.007 3 157 26 26 PHE HD2 H 7.234 0.007 3 158 26 26 PHE HE1 H 7.348 0.004 3 159 26 26 PHE HE2 H 7.348 0.004 3 160 26 26 PHE HZ H 7.326 0.002 1 161 27 27 ILE H H 8.063 0.007 1 162 27 27 ILE HA H 4.141 0.008 1 163 27 27 ILE HB H 1.759 0.005 1 164 27 27 ILE HG12 H 1.131 0.005 2 165 27 27 ILE HG13 H 1.446 0.002 2 166 27 27 ILE HG2 H 0.836 0.005 . 167 28 28 VAL H H 8.306 0.001 1 168 28 28 VAL HA H 4.061 0.003 1 169 28 28 VAL HB H 2.019 0.006 1 170 28 28 VAL HG1 H 0.918 0.007 . 171 28 28 VAL HG2 H 0.972 0.003 . 172 29 29 VAL H H 8.298 0.008 1 173 29 29 VAL HA H 4.084 0.003 1 174 29 29 VAL HB H 2.030 0.006 1 175 29 29 VAL HG1 H 0.932 0.008 . 176 29 29 VAL HG2 H 0.932 0.008 . 177 30 30 ALA H H 8.426 0.007 1 178 30 30 ALA HA H 4.359 0.000 1 179 30 30 ALA HB H 1.379 0.008 . 180 31 31 LEU H H 8.336 0.009 1 181 31 31 LEU HA H 4.354 0.005 1 182 31 31 LEU HB2 H 1.665 0.005 2 183 31 31 LEU HB3 H 1.665 0.005 2 184 31 31 LEU HD1 H 0.880 0.000 . 185 31 31 LEU HD2 H 0.941 0.000 . 186 31 31 LEU HG H 1.625 0.004 1 187 32 32 GLY H H 8.288 0.015 1 188 32 32 GLY HA2 H 3.918 0.009 2 189 32 32 GLY HA3 H 3.918 0.009 2 stop_ save_