data_19591 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Aliphatic 13C Chemical Shift Assignments For the Intermediate State of the FF Domain L24A Mutant ; _BMRB_accession_number 19591 _BMRB_flat_file_name bmr19591.str _Entry_type original _Submission_date 2013-10-30 _Accession_date 2013-10-30 _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 Bouvignies Guillaume . . 2 Vallurupalli Pramodh . . 3 Kay Lewis E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 203 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19590 Fyn_SH3_G48A stop_ _Original_release_date 2014-02-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Visualizing side chains of invisible protein conformers by solution NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24211467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bouvignies Guillaume . . 2 Vallurupalli Pramodh . . 3 Kay Lewis E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 426 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 763 _Page_last 774 _Year 2014 _Details . loop_ _Keyword CEST 'chemical shifts' 'conformationally excited states' 'protein side chains' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FF domain L24A mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FF domain L24A mutant, 1' $FF_domain_L24A_mutant 'FF domain L24A mutant, 2' $FF_domain_L24A_mutant stop_ _System_molecular_weight 8194.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FF_domain_L24A_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FF_domain_L24A_mutant _Molecular_mass 8194.3 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; GSQPAKKTYTWNTKEEAKQA FKEALKEKRVPSNASWEQAM KMIINDPRYSALAKLSEKKQ AFNAYKVQTEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 GLN 4 4 PRO 5 5 ALA 6 6 LYS 7 7 LYS 8 8 THR 9 9 TYR 10 10 THR 11 11 TRP 12 12 ASN 13 13 THR 14 14 LYS 15 15 GLU 16 16 GLU 17 17 ALA 18 18 LYS 19 19 GLN 20 20 ALA 21 21 PHE 22 22 LYS 23 23 GLU 24 24 ALA 25 25 LEU 26 26 LYS 27 27 GLU 28 28 LYS 29 29 ARG 30 30 VAL 31 31 PRO 32 32 SER 33 33 ASN 34 34 ALA 35 35 SER 36 36 TRP 37 37 GLU 38 38 GLN 39 39 ALA 40 40 MET 41 41 LYS 42 42 MET 43 43 ILE 44 44 ILE 45 45 ASN 46 46 ASP 47 47 PRO 48 48 ARG 49 49 TYR 50 50 SER 51 51 ALA 52 52 LEU 53 53 ALA 54 54 LYS 55 55 LEU 56 56 SER 57 57 GLU 58 58 LYS 59 59 LYS 60 60 GLN 61 61 ALA 62 62 PHE 63 63 ASN 64 64 ALA 65 65 TYR 66 66 LYS 67 67 VAL 68 68 GLN 69 69 THR 70 70 GLU 71 71 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 BMRB 17489 FF_Domain_L24A 98.59 70 100.00 100.00 1.19e-40 BMRB 18010 FF11-60 69.01 50 97.96 97.96 7.89e-24 BMRB 26520 A39G_FF 98.59 71 98.57 98.57 6.76e-40 PDB 1UZC "The Structure Of An Ff Domain From Human HypaFBP11" 100.00 71 98.59 98.59 4.46e-41 PDB 2KZG "A Transient And Low Populated Protein Folding Intermediate At Atomic Resolution" 100.00 71 98.59 98.59 4.46e-41 PDB 2L9V "Nmr Structure Of The Ff Domain L24a Mutant's Folding Transition State" 69.01 49 100.00 100.00 5.46e-25 PDB 2LKS Ff11-60 69.01 50 97.96 97.96 7.89e-24 DBJ BAB15016 "unnamed protein product [Homo sapiens]" 98.59 323 98.57 98.57 3.33e-38 DBJ BAG60744 "unnamed protein product [Homo sapiens]" 98.59 816 98.57 98.57 1.05e-36 GB AAC27501 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 95.77 423 97.06 97.06 2.61e-36 GB AAC27506 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 95.77 452 97.06 97.06 4.41e-36 GB AAD39463 "formin binding protein 11 [Mus musculus]" 98.59 953 98.57 98.57 1.99e-36 GB AAH11788 "PRPF40A protein, partial [Homo sapiens]" 98.59 411 97.14 98.57 2.86e-37 GB AAH29414 "PRPF40A protein, partial [Homo sapiens]" 94.37 414 98.51 98.51 5.20e-36 REF NP_001099950 "pre-mRNA-processing factor 40 homolog A [Rattus norvegicus]" 98.59 953 98.57 98.57 1.95e-36 REF NP_001231502 "pre-mRNA-processing factor 40 homolog A [Sus scrofa]" 97.18 957 98.55 98.55 6.02e-36 REF NP_060362 "pre-mRNA-processing factor 40 homolog A [Homo sapiens]" 98.59 930 98.57 98.57 1.72e-36 REF NP_061255 "pre-mRNA-processing factor 40 homolog A [Mus musculus]" 98.59 953 98.57 98.57 1.99e-36 REF XP_001365479 "PREDICTED: pre-mRNA-processing factor 40 homolog A isoform X1 [Monodelphis domestica]" 98.59 1038 98.57 98.57 2.30e-36 SP O75400 "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Fas ligand-associated factor 1; AltName: Full=Formin-bindi" 98.59 957 98.57 98.57 1.89e-36 SP Q9R1C7 "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Formin-binding protein 11; Short=FBP-11; AltName: Full=For" 98.59 953 98.57 98.57 1.99e-36 TPG DAA32724 "TPA: formin binding protein 3-like [Bos taurus]" 98.59 929 98.57 98.57 1.51e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FF_domain_L24A_mutant 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 $FF_domain_L24A_mutant 'recombinant technology' . Escherichia coli C41 pET 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 $FF_domain_L24A_mutant 2.0 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 50 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '7.5 Rev 2012.204.11.07' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'cryogenically cooled probe' save_ ############################# # NMR applied experiments # ############################# save_2D_aliphatic_13C_CEST_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D aliphatic 13C CEST' _Sample_label $sample_1 save_ save_2D_aliphatic_13C_CEST _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.7 . pH pressure 1 . atm temperature 273 . 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 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 aliphatic 13C CEST' 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 'FF domain L24A mutant, 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 2 SER CA C 58.05 0.02 1 2 2 2 SER CB C 63.72 0.03 1 3 3 3 GLN CA C 53.49 0.02 1 4 3 3 GLN CB C 29.26 0.03 1 5 3 3 GLN CG C 33.72 0.03 1 6 4 4 PRO CA C 62.80 0.02 1 7 4 4 PRO CB C 32.39 0.03 1 8 4 4 PRO CG C 27.16 0.06 1 9 4 4 PRO CD C 50.49 0.02 1 10 5 5 ALA CA C 52.12 0.02 1 11 5 5 ALA CB C 19.45 0.02 1 12 6 6 LYS CB C 33.47 0.03 1 13 6 6 LYS CG C 24.98 0.04 1 14 6 6 LYS CD C 28.79 0.02 1 15 6 6 LYS CE C 41.89 0.03 1 16 7 7 LYS CB C 33.53 0.04 1 17 7 7 LYS CG C 25.05 0.04 1 18 7 7 LYS CD C 28.83 0.05 1 19 7 7 LYS CE C 41.78 0.01 1 20 8 8 THR CA C 61.26 0.02 1 21 8 8 THR CB C 69.78 0.02 1 22 9 9 TYR CA C 57.70 0.02 1 23 9 9 TYR CB C 39.05 0.04 1 24 10 10 THR CA C 61.43 0.01 1 25 10 10 THR CB C 69.96 0.01 1 26 10 10 THR CG2 C 21.47 0.02 1 27 11 11 TRP CA C 57.62 0.05 1 28 11 11 TRP CB C 29.88 0.06 1 29 12 12 ASN CA C 54.04 0.08 1 30 12 12 ASN CB C 39.29 0.01 1 31 13 13 THR CB C 70.86 0.09 1 32 13 13 THR CG2 C 22.01 0.03 1 33 14 14 LYS CA C 58.00 0.01 1 34 14 14 LYS CB C 32.15 0.04 1 35 14 14 LYS CG C 25.05 0.02 1 36 14 14 LYS CE C 41.46 0.17 1 37 15 15 GLU CA C 58.47 0.01 1 38 15 15 GLU CB C 29.55 0.03 1 39 15 15 GLU CG C 36.09 0.03 1 40 16 16 GLU CA C 58.18 0.02 1 41 16 16 GLU CB C 30.09 0.03 1 42 16 16 GLU CG C 36.48 0.03 1 43 17 17 ALA CA C 53.88 0.01 1 44 17 17 ALA CB C 18.67 0.02 1 45 18 18 LYS CA C 58.40 0.01 1 46 18 18 LYS CB C 32.43 0.05 1 47 18 18 LYS CG C 25.16 0.03 1 48 18 18 LYS CD C 29.31 0.02 1 49 18 18 LYS CE C 42.16 0.02 1 50 19 19 GLN CA C 57.47 0.02 1 51 19 19 GLN CB C 28.64 0.04 1 52 19 19 GLN CG C 33.63 0.03 1 53 20 20 ALA CA C 53.96 0.03 1 54 20 20 ALA CB C 18.68 0.01 1 55 21 21 PHE CA C 59.47 0.01 1 56 21 21 PHE CB C 39.17 0.06 1 57 22 22 LYS CA C 58.51 0.01 1 58 22 22 LYS CB C 32.62 0.05 1 59 22 22 LYS CG C 25.04 0.04 1 60 22 22 LYS CD C 29.31 0.01 1 61 22 22 LYS CE C 42.53 0.02 1 62 23 23 GLU CA C 58.01 0.01 1 63 23 23 GLU CB C 29.61 0.06 1 64 23 23 GLU CG C 36.02 0.02 1 65 24 24 ALA CA C 53.99 0.01 1 66 24 24 ALA CB C 18.49 0.01 1 67 25 25 LEU CA C 56.54 0.01 1 68 25 25 LEU CB C 41.94 0.06 1 69 25 25 LEU CG C 26.47 0.06 1 70 25 25 LEU CD1 C 25.22 0.01 2 71 25 25 LEU CD2 C 24.96 4.44 2 72 26 26 LYS CA C 57.81 0.02 1 73 26 26 LYS CB C 32.66 0.03 1 74 26 26 LYS CG C 24.72 0.06 1 75 26 26 LYS CD C 29.81 0.12 1 76 27 27 GLU CA C 57.08 0.01 1 77 27 27 GLU CB C 30.16 0.03 1 78 27 27 GLU CG C 36.14 0.01 1 79 28 28 LYS CA C 56.09 0.02 1 80 28 28 LYS CB C 31.63 0.07 1 81 28 28 LYS CG C 25.04 0.02 1 82 28 28 LYS CD C 28.73 0.02 1 83 28 28 LYS CE C 42.06 0.02 1 84 29 29 ARG CA C 55.63 0.02 1 85 29 29 ARG CB C 30.10 0.08 1 86 29 29 ARG CG C 26.45 0.03 1 87 29 29 ARG CD C 43.79 0.02 1 88 30 30 VAL CA C 59.72 0.01 1 89 30 30 VAL CB C 32.67 0.03 1 90 30 30 VAL CG1 C 21.21 0.02 2 91 30 30 VAL CG2 C 20.59 0.01 2 92 31 31 PRO CA C 62.97 0.04 1 93 31 31 PRO CB C 32.30 0.02 1 94 31 31 PRO CG C 27.42 0.04 1 95 31 31 PRO CD C 51.57 0.44 1 96 32 32 SER CA C 59.32 0.02 1 97 33 33 ASN CA C 53.06 0.12 1 98 33 33 ASN CB C 38.40 0.03 1 99 34 34 ALA CA C 52.96 0.01 1 100 34 34 ALA CB C 19.73 0.26 1 101 35 35 SER CB C 64.17 0.05 1 102 36 36 TRP CA C 59.71 0.05 1 103 36 36 TRP CB C 29.25 0.10 1 104 37 37 GLU CA C 59.26 0.01 1 105 37 37 GLU CB C 29.36 0.04 1 106 37 37 GLU CG C 36.40 0.01 1 107 38 38 GLN CA C 57.82 0.02 1 108 38 38 GLN CB C 28.88 0.09 1 109 38 38 GLN CG C 33.91 0.04 1 110 39 39 ALA CA C 54.37 0.01 1 111 39 39 ALA CB C 18.68 0.02 1 112 40 40 MET CA C 56.70 0.01 1 113 40 40 MET CG C 32.20 0.12 1 114 40 40 MET CE C 17.16 0.01 1 115 41 41 LYS CA C 58.23 0.01 1 116 41 41 LYS CB C 32.54 0.02 1 117 41 41 LYS CG C 25.07 0.04 1 118 41 41 LYS CE C 42.31 0.03 1 119 42 42 MET CA C 57.07 0.01 1 120 42 42 MET CE C 17.64 0.25 1 121 43 43 ILE CA C 62.67 0.01 1 122 43 43 ILE CB C 38.58 0.02 1 123 43 43 ILE CG1 C 27.77 0.04 1 124 43 43 ILE CG2 C 17.83 0.03 1 125 43 43 ILE CD1 C 13.25 0.01 1 126 44 44 ILE CA C 62.53 0.01 1 127 44 44 ILE CB C 38.29 0.02 1 128 44 44 ILE CG1 C 27.65 0.01 1 129 44 44 ILE CG2 C 17.58 0.01 1 130 44 44 ILE CD1 C 13.41 0.01 1 131 45 45 ASN CB C 39.10 0.04 1 132 46 46 ASP CA C 51.96 0.16 1 133 46 46 ASP CB C 42.91 0.05 1 134 47 47 PRO CA C 64.37 0.01 1 135 47 47 PRO CB C 32.19 0.02 1 136 47 47 PRO CG C 27.16 0.01 1 137 47 47 PRO CD C 50.97 0.07 1 138 48 48 ARG CA C 57.35 0.03 1 139 48 48 ARG CD C 43.45 0.06 1 140 49 49 TYR CA C 58.25 0.01 1 141 49 49 TYR CB C 39.17 0.08 1 142 50 50 SER CA C 60.19 0.02 1 143 50 50 SER CB C 63.23 0.02 1 144 51 51 ALA CA C 53.85 0.01 1 145 51 51 ALA CB C 18.70 0.01 1 146 52 52 LEU CA C 56.22 0.02 1 147 52 52 LEU CB C 41.71 0.07 1 148 52 52 LEU CG C 26.89 0.08 1 149 52 52 LEU CD1 C 25.21 0.04 2 150 52 52 LEU CD2 C 23.56 0.01 2 151 53 53 ALA CA C 53.67 0.01 1 152 53 53 ALA CB C 18.79 0.01 1 153 54 54 LYS CA C 56.94 0.01 1 154 54 54 LYS CG C 25.46 0.24 1 155 55 55 LEU CA C 56.00 0.02 1 156 55 55 LEU CB C 42.18 0.02 1 157 55 55 LEU CG C 27.29 0.07 1 158 55 55 LEU CD1 C 25.16 0.01 2 159 55 55 LEU CD2 C 23.51 0.01 2 160 57 57 GLU CA C 57.01 0.02 1 161 57 57 GLU CB C 30.79 0.06 1 162 57 57 GLU CG C 36.16 0.02 1 163 58 58 LYS CA C 56.72 0.15 1 164 58 58 LYS CB C 32.75 0.04 1 165 58 58 LYS CG C 24.90 0.09 1 166 58 58 LYS CD C 29.01 0.03 1 167 58 58 LYS CE C 42.07 0.04 1 168 59 59 LYS CA C 56.83 0.01 1 169 59 59 LYS CB C 32.81 0.04 1 170 59 59 LYS CG C 24.82 0.02 1 171 59 59 LYS CD C 28.87 0.06 1 172 59 59 LYS CE C 42.10 0.02 1 173 60 60 GLN CA C 56.17 0.01 1 174 60 60 GLN CB C 29.43 0.01 1 175 60 60 GLN CG C 34.24 0.03 1 176 61 61 ALA CA C 52.70 0.03 1 177 61 61 ALA CB C 19.22 0.01 1 178 62 62 PHE CA C 58.17 0.02 1 179 62 62 PHE CB C 39.83 0.07 1 180 63 63 ASN CA C 53.29 0.02 1 181 63 63 ASN CB C 38.92 0.03 1 182 64 64 ALA CA C 52.94 0.01 1 183 64 64 ALA CB C 19.06 0.01 1 184 65 65 TYR CA C 58.05 0.01 1 185 65 65 TYR CB C 38.55 0.10 1 186 66 66 LYS CA C 56.25 0.01 1 187 66 66 LYS CB C 33.18 0.04 1 188 66 66 LYS CG C 24.86 0.04 1 189 66 66 LYS CD C 29.10 0.02 1 190 66 66 LYS CE C 41.40 0.04 1 191 67 67 VAL CA C 62.51 0.01 1 192 67 67 VAL CB C 32.66 0.01 1 193 67 67 VAL CG1 C 21.42 0.03 2 194 67 67 VAL CG2 C 21.08 0.03 2 195 68 68 GLN CA C 55.91 0.01 1 196 68 68 GLN CG C 34.07 0.10 1 197 69 69 THR CA C 61.88 0.01 1 198 69 69 THR CB C 69.37 0.03 1 199 70 70 GLU CA C 57.03 0.02 1 200 70 70 GLU CB C 29.93 0.06 1 201 70 70 GLU CG C 35.66 0.02 1 202 71 71 LYS CA C 57.48 0.02 1 203 71 71 LYS CB C 33.91 0.02 1 stop_ save_