data_19590 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Aliphatic 13C Chemical Shift Assignments For the Unfolded State of the Fyn SH3 Domain G48A Mutant ; _BMRB_accession_number 19590 _BMRB_flat_file_name bmr19590.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" 164 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19591 'FF domain L24A mutant' 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 Fyn_SH3_G48A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fyn_SH3_G48A, 1' $Fyn_SH3_G48A 'Fyn_SH3_G48A, 2' $Fyn_SH3_G48A stop_ _System_molecular_weight 6921.4 _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Fyn_SH3_G48A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fyn_SH3_G48A _Molecular_mass 6921.4 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; STLFEALYDYEARTEDDLSF HKGEKFQILNSSEGDWWEAR SLTTGETAYIPSNYVAPVDR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 THR 3 3 LEU 4 4 PHE 5 5 GLU 6 6 ALA 7 7 LEU 8 8 TYR 9 9 ASP 10 10 TYR 11 11 GLU 12 12 ALA 13 13 ARG 14 14 THR 15 15 GLU 16 16 ASP 17 17 ASP 18 18 LEU 19 19 SER 20 20 PHE 21 21 HIS 22 22 LYS 23 23 GLY 24 24 GLU 25 25 LYS 26 26 PHE 27 27 GLN 28 28 ILE 29 29 LEU 30 30 ASN 31 31 SER 32 32 SER 33 33 GLU 34 34 GLY 35 35 ASP 36 36 TRP 37 37 TRP 38 38 GLU 39 39 ALA 40 40 ARG 41 41 SER 42 42 LEU 43 43 THR 44 44 THR 45 45 GLY 46 46 GLU 47 47 THR 48 48 ALA 49 49 TYR 50 50 ILE 51 51 PRO 52 52 SER 53 53 ASN 54 54 TYR 55 55 VAL 56 56 ALA 57 57 PRO 58 58 VAL 59 59 ASP 60 60 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 EMBL CAA37025 "c-fyn, fyn proto-oncogene [Gallus gallus]" 96.67 534 98.28 98.28 1.38e-30 SP Q05876 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 96.67 534 98.28 98.28 1.38e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Fyn_SH3_G48A chicken 9031 Eukaryota Metazoa Gallus gallus 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 $Fyn_SH3_G48A 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET-29b(+) 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 $Fyn_SH3_G48A 2.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % '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 7.0 . 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 'Fyn_SH3_G48A, 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 SER CA C 57.78 0.01 1 2 1 1 SER CB C 64.60 0.01 1 3 2 2 THR CA C 61.85 0.04 1 4 2 2 THR CB C 69.85 0.02 1 5 2 2 THR CG2 C 21.67 0.01 1 6 3 3 LEU CA C 55.54 0.02 1 7 3 3 LEU CB C 42.27 0.01 1 8 3 3 LEU CG C 26.88 0.03 1 9 3 3 LEU CD1 C 24.71 0.01 2 10 3 3 LEU CD2 C 23.65 0.01 2 11 4 4 PHE CA C 57.85 0.01 1 12 4 4 PHE CB C 39.44 0.01 1 13 5 5 GLU CA C 56.64 0.01 1 14 5 5 GLU CB C 30.46 0.01 1 15 5 5 GLU CG C 36.34 0.01 1 16 6 6 ALA CA C 52.45 0.04 1 17 6 6 ALA CB C 19.12 0.01 1 18 7 7 LEU CA C 55.24 0.02 1 19 7 7 LEU CB C 42.49 0.02 1 20 7 7 LEU CG C 26.94 0.03 1 21 7 7 LEU CD1 C 24.92 0.01 2 22 7 7 LEU CD2 C 23.47 0.01 2 23 8 8 TYR CA C 57.51 0.01 1 24 8 8 TYR CB C 38.94 0.01 1 25 9 9 ASP CB C 40.99 0.01 1 26 10 10 TYR CA C 58.47 0.01 1 27 10 10 TYR CB C 38.64 0.02 1 28 11 11 GLU CA C 56.56 0.01 1 29 11 11 GLU CB C 30.33 0.01 1 30 11 11 GLU CG C 36.43 0.01 1 31 12 12 ALA CA C 52.47 0.01 1 32 12 12 ALA CB C 19.05 0.01 1 33 13 13 ARG CA C 55.90 0.01 1 34 13 13 ARG CB C 30.99 0.01 1 35 13 13 ARG CG C 27.05 0.01 1 36 13 13 ARG CD C 43.22 0.01 1 37 14 14 THR CB C 69.95 0.03 1 38 14 14 THR CG2 C 21.66 0.01 1 39 15 15 GLU CA C 57.14 0.01 1 40 15 15 GLU CB C 30.04 0.01 1 41 15 15 GLU CG C 36.21 0.01 1 42 16 16 ASP CB C 41.26 0.01 1 43 17 17 ASP CA C 54.70 0.01 1 44 17 17 ASP CB C 41.20 0.01 1 45 18 18 LEU CA C 55.75 0.02 1 46 18 18 LEU CB C 41.75 0.01 1 47 18 18 LEU CG C 26.68 0.03 1 48 18 18 LEU CD1 C 24.84 0.01 2 49 18 18 LEU CD2 C 23.23 0.01 2 50 19 19 SER CB C 63.54 0.01 1 51 20 20 PHE CA C 58.10 0.02 1 52 20 20 PHE CB C 39.35 0.02 1 53 21 21 HIS CA C 56.20 0.01 1 54 21 21 HIS CB C 30.35 0.01 1 55 22 22 LYS CA C 56.67 0.02 1 56 22 22 LYS CB C 32.95 0.03 1 57 22 22 LYS CG C 24.82 0.02 1 58 22 22 LYS CD C 29.11 0.01 1 59 22 22 LYS CE C 41.94 0.01 1 60 23 23 GLY CA C 45.22 0.03 1 61 24 24 GLU CA C 56.77 0.02 1 62 24 24 GLU CB C 30.34 0.02 1 63 24 24 GLU CG C 36.24 0.01 1 64 25 25 LYS CA C 56.42 0.01 1 65 25 25 LYS CB C 32.90 0.01 1 66 25 25 LYS CG C 24.71 0.01 1 67 25 25 LYS CD C 29.00 0.01 1 68 25 25 LYS CE C 42.02 0.01 1 69 26 26 PHE CA C 57.64 0.02 1 70 26 26 PHE CB C 39.69 0.01 1 71 27 27 GLN CA C 55.60 0.01 1 72 27 27 GLN CB C 29.82 0.01 1 73 27 27 GLN CG C 33.63 0.01 1 74 28 28 ILE CA C 61.22 0.01 1 75 28 28 ILE CB C 38.48 0.01 1 76 28 28 ILE CG1 C 27.44 0.01 1 77 28 28 ILE CG2 C 17.50 0.01 1 78 28 28 ILE CD1 C 12.89 0.01 1 79 29 29 LEU CA C 55.09 0.01 1 80 29 29 LEU CB C 42.19 0.13 1 81 29 29 LEU CG C 26.97 0.01 1 82 29 29 LEU CD1 C 24.87 0.01 2 83 29 29 LEU CD2 C 23.44 0.01 2 84 30 30 ASN CB C 38.97 0.01 1 85 31 31 SER CA C 58.45 0.01 1 86 31 31 SER CB C 63.80 0.01 1 87 32 32 SER CA C 58.69 0.01 1 88 32 32 SER CB C 63.73 0.01 1 89 33 33 GLU CA C 56.88 0.02 1 90 33 33 GLU CB C 30.19 0.01 1 91 33 33 GLU CG C 36.12 0.01 1 92 34 34 GLY CA C 45.27 0.01 1 93 35 35 ASP CA C 54.43 0.01 1 94 35 35 ASP CB C 40.83 0.01 1 95 36 36 TRP CA C 57.99 0.02 1 96 36 36 TRP CB C 29.32 0.01 1 97 37 37 TRP CA C 57.82 0.02 1 98 37 37 TRP CB C 29.12 0.01 1 99 38 38 GLU CA C 56.95 0.02 1 100 38 38 GLU CB C 30.30 0.02 1 101 38 38 GLU CG C 36.20 0.01 1 102 39 39 ALA CA C 52.76 0.02 1 103 39 39 ALA CB C 18.99 0.01 1 104 40 40 ARG CA C 56.18 0.02 1 105 40 40 ARG CB C 30.81 0.01 1 106 40 40 ARG CG C 26.89 0.03 1 107 40 40 ARG CD C 43.28 0.01 1 108 41 41 SER CB C 63.52 0.03 1 109 42 42 LEU CA C 55.44 0.01 1 110 42 42 LEU CB C 42.39 0.01 1 111 42 42 LEU CG C 27.00 0.01 1 112 42 42 LEU CD1 C 25.05 0.01 2 113 42 42 LEU CD2 C 23.28 0.01 2 114 43 43 THR CA C 61.96 0.01 1 115 43 43 THR CB C 69.69 0.01 1 116 43 43 THR CG2 C 21.58 0.01 1 117 44 44 THR CA C 62.01 0.02 1 118 44 44 THR CB C 69.87 0.02 1 119 44 44 THR CG2 C 21.52 0.01 1 120 45 45 GLY CA C 45.32 0.02 1 121 46 46 GLU CA C 56.44 0.03 1 122 46 46 GLU CB C 30.54 0.01 1 123 46 46 GLU CG C 36.30 0.03 1 124 47 47 THR CA C 61.87 0.02 1 125 47 47 THR CB C 69.85 0.01 1 126 47 47 THR CG2 C 21.58 0.01 1 127 48 48 ALA CA C 52.22 0.01 1 128 48 48 ALA CB C 19.51 0.01 1 129 49 49 TYR CA C 57.74 0.02 1 130 49 49 TYR CB C 38.90 0.01 1 131 50 50 ILE CA C 57.86 0.01 1 132 50 50 ILE CB C 39.09 0.01 1 133 50 50 ILE CG1 C 26.95 0.01 1 134 50 50 ILE CG2 C 17.03 0.01 1 135 50 50 ILE CD1 C 12.64 0.01 1 136 51 51 PRO CA C 63.04 0.01 1 137 51 51 PRO CB C 32.14 0.01 1 138 51 51 PRO CG C 27.25 0.01 1 139 51 51 PRO CD C 50.88 0.02 1 140 52 52 SER CA C 58.59 0.06 1 141 53 53 ASN CA C 53.08 0.02 1 142 53 53 ASN CB C 38.55 0.01 1 143 54 54 TYR CA C 58.50 0.02 1 144 54 54 TYR CB C 39.07 0.03 1 145 55 55 VAL CA C 61.31 0.01 1 146 55 55 VAL CB C 33.26 0.01 1 147 55 55 VAL CG1 C 21.03 0.01 2 148 55 55 VAL CG2 C 20.57 0.01 2 149 56 56 ALA CA C 50.32 0.02 1 150 56 56 ALA CB C 17.84 0.01 1 151 57 57 PRO CA C 62.92 0.07 1 152 57 57 PRO CB C 32.10 0.01 1 153 57 57 PRO CG C 27.47 0.02 1 154 57 57 PRO CD C 50.28 0.02 1 155 58 58 VAL CA C 62.12 0.01 1 156 58 58 VAL CB C 32.75 0.03 1 157 58 58 VAL CG1 C 21.15 0.01 2 158 58 58 VAL CG2 C 20.18 0.01 2 159 59 59 ASP CA C 54.05 0.03 1 160 59 59 ASP CB C 41.16 0.01 1 161 60 60 ARG CA C 57.05 0.19 1 162 60 60 ARG CB C 31.56 0.01 1 163 60 60 ARG CG C 26.73 0.01 1 164 60 60 ARG CD C 43.30 0.01 1 stop_ save_