data_25900 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NRAS Isoform 5 ; _BMRB_accession_number 25900 _BMRB_flat_file_name bmr25900.str _Entry_type original _Submission_date 2015-11-13 _Accession_date 2015-11-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This is the NMR solution structure of NRAS isoform 5 in the presence of trifluoroethanol' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Markowitz Joseph . . 2 Mal Tapas K. . 3 Yuan Chunhua . . 4 Courtney Nicholas B. . 5 Patel Mitra . . 6 Stiff Andrew R. . 7 Blachly James . . 8 Walker Christopher . . 9 Eisfeld Ann-Kathrin . . 10 'de la Chapelle' Albert . . 11 Carson William E. III stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-03-21 original author 'original release' stop_ _Original_release_date 2016-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Characterization of NRAS Isoform 5 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26947772 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Markowitz Joseph . . 2 Mal Tapas K. . 3 Yuan Chunhua . . 4 Courtney Nicholas B. . 5 Patel Mitra . . 6 Stiff Andrew R. . 7 Blachly James . . 8 Walker Christopher . . 9 Eisfeld Ann-Kathrin . . 10 'de la Chapelle' Albert . . 11 Carson William E. III stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 25 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1069 _Page_last 1074 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NRAS Isoform 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2120.511 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; MTEYKLVVVGAGGVGKSHVW ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 TYR 5 LYS 6 LEU 7 VAL 8 VAL 9 VAL 10 GLY 11 ALA 12 GLY 13 GLY 14 VAL 15 GLY 16 LYS 17 SER 18 HIS 19 VAL 20 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 56 % '[U-99% 2H]' $entity 1 mM 'natural abundance' 'sodium azide' 10 uM 'natural abundance' 'sodium phosphate' 4 mM 'natural abundance' EDTA 50 uM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_13C-1H_HSQC-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-1H HSQC-TOCSY' _Sample_label $sample_1 save_ save_2D_13C-1H_HSQC-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-1H HSQC-NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 'ionic strength' 0.004 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_1H _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 H 1 'methyl protons' ppm 0.000 internal direct . . . 1.000 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 NOESY' '2D 1H-1H TOCSY' '2D 13C-1H HSQC-TOCSY' '2D 13C-1H HSQC-NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $1H _Mol_system_component_name entity _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 MET H H 8.104 . 1 2 1 1 MET HA H 4.563 . 1 3 1 1 MET HB2 H 2.155 . 1 4 1 1 MET HB3 H 2.076 . 1 5 1 1 MET HG2 H 2.628 . 2 6 1 1 MET HG3 H 2.628 . 2 7 1 1 MET HE H 2.087 . 1 8 2 2 THR H H 7.823 . 1 9 2 2 THR HA H 4.236 . 1 10 2 2 THR HB H 4.285 . 1 11 2 2 THR HG2 H 1.283 . 1 12 3 3 GLU H H 8.294 . 1 13 3 3 GLU HA H 4.156 . 1 14 3 3 GLU HB2 H 2.093 . 2 15 3 3 GLU HB3 H 2.093 . 2 16 3 3 GLU HG2 H 2.429 . 2 17 3 3 GLU HG3 H 2.429 . 2 18 4 4 TYR H H 7.737 . 1 19 4 4 TYR HA H 4.310 . 1 20 4 4 TYR HB2 H 3.105 . 2 21 4 4 TYR HB3 H 3.105 . 2 22 4 4 TYR HD1 H 7.102 . 1 23 4 4 TYR HD2 H 7.176 . 1 24 4 4 TYR HE1 H 6.829 . 1 25 4 4 TYR HE2 H 6.787 . 1 26 5 5 LYS H H 7.768 . 1 27 5 5 LYS HA H 3.976 . 1 28 5 5 LYS HB2 H 1.924 . 2 29 5 5 LYS HB3 H 1.924 . 2 30 5 5 LYS HG2 H 1.442 . 1 31 5 5 LYS HG3 H 1.562 . 1 32 5 5 LYS HD2 H 1.763 . 2 33 5 5 LYS HD3 H 1.763 . 2 34 5 5 LYS HE2 H 3.006 . 2 35 5 5 LYS HE3 H 3.006 . 2 36 5 5 LYS HZ H 7.644 . 1 37 6 6 LEU H H 7.713 . 1 38 6 6 LEU HA H 4.143 . 1 39 6 6 LEU HB2 H 1.888 . 1 40 6 6 LEU HB3 H 1.764 . 1 41 6 6 LEU HG H 1.619 . 1 42 6 6 LEU HD1 H 0.883 . 1 43 6 6 LEU HD2 H 0.942 . 1 44 7 7 VAL H H 7.783 . 1 45 7 7 VAL HA H 3.792 . 1 46 7 7 VAL HB H 2.232 . 1 47 7 7 VAL HG1 H 0.955 . 1 48 7 7 VAL HG2 H 1.069 . 1 49 8 8 VAL H H 7.787 . 1 50 8 8 VAL HA H 3.770 . 1 51 8 8 VAL HB H 2.091 . 1 52 8 8 VAL HG1 H 0.915 . 2 53 8 8 VAL HG2 H 0.915 . 2 54 9 9 VAL H H 8.075 . 1 55 9 9 VAL HA H 3.916 . 1 56 9 9 VAL HB H 2.235 . 1 57 9 9 VAL HG1 H 0.984 . 1 58 9 9 VAL HG2 H 1.056 . 1 59 10 10 GLY H H 8.113 . 1 60 10 10 GLY HA2 H 3.958 . 2 61 10 10 GLY HA3 H 3.958 . 2 62 11 11 ALA H H 8.133 . 1 63 11 11 ALA HA H 4.317 . 1 64 11 11 ALA HB H 1.504 . 1 65 12 12 GLY H H 8.179 . 1 66 12 12 GLY HA2 H 3.992 . 2 67 12 12 GLY HA3 H 3.992 . 2 68 13 13 GLY H H 8.086 . 1 69 13 13 GLY HA2 H 4.005 . 2 70 13 13 GLY HA3 H 4.005 . 2 71 14 14 VAL H H 7.861 . 1 72 14 14 VAL HA H 4.011 . 1 73 14 14 VAL HB H 2.179 . 1 74 14 14 VAL HG1 H 0.086 . 1 75 14 14 VAL HG2 H 1.038 . 1 76 15 15 GLY H H 8.399 . 1 77 15 15 GLY HA2 H 4.012 . 1 78 15 15 GLY HA3 H 3.921 . 1 79 16 16 LYS H H 7.896 . 1 80 16 16 LYS HA H 4.357 . 1 81 16 16 LYS HB2 H 1.830 . 1 82 16 16 LYS HB3 H 1.935 . 1 83 16 16 LYS HG2 H 1.514 . 1 84 16 16 LYS HG3 H 1.458 . 1 85 16 16 LYS HD2 H 1.727 . 2 86 16 16 LYS HD3 H 1.727 . 1 87 16 16 LYS HE2 H 3.027 . 2 88 16 16 LYS HE3 H 3.027 . 2 89 16 16 LYS HZ H 7.575 . 1 90 17 17 SER H H 8.042 . 1 91 17 17 SER HA H 4.385 . 1 92 17 17 SER HB2 H 3.885 . 2 93 17 17 SER HB3 H 3.937 . 2 94 18 18 HIS H H 8.192 . 1 95 18 18 HIS HA H 4.655 . 1 96 18 18 HIS HB2 H 3.175 . 1 97 18 18 HIS HB3 H 3.061 . 1 98 18 18 HIS HD1 H 8.430 . 3 99 18 18 HIS HD2 H 8.430 . 3 100 18 18 HIS HE1 H 7.142 . 3 101 18 18 HIS HE2 H 7.142 . 3 102 19 19 VAL H H 7.886 . 1 103 19 19 VAL HA H 4.066 . 1 104 19 19 VAL HB H 2.026 . 1 105 19 19 VAL HG1 H 0.852 . 1 106 19 19 VAL HG2 H 0.908 . 1 107 20 20 TRP H H 7.753 . 1 108 20 20 TRP HA H 4.730 . 1 109 20 20 TRP HB2 H 3.267 . 1 110 20 20 TRP HB3 H 3.339 . 1 111 20 20 TRP HD1 H 7.244 . 1 112 20 20 TRP HE1 H 9.792 . 1 113 20 20 TRP HE3 H 7.702 . 1 114 20 20 TRP HZ2 H 7.428 . 1 115 20 20 TRP HZ3 H 7.162 . 1 116 20 20 TRP HH2 H 7.206 . 1 stop_ save_