data_17556 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of the yPEPmin fragment of Rsa1p ; _BMRB_accession_number 17556 _BMRB_flat_file_name bmr17556.str _Entry_type original _Submission_date 2011-03-30 _Accession_date 2011-03-30 _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 Quinternet Marc . . 2 Back Regis . . 3 Branlant Christiane . . 4 Manival Xavier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 "13C chemical shifts" 56 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-23 original author . stop_ _Original_release_date 2014-04-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of the interaction between protein Snu13p/15.5K and the Rsa1p/NUFIP factor and demonstration of its functional importance for snoRNP assembly.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24234454 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rothe Benjamin . . 2 Back Regis . . 3 Quinternet Marc . . 4 Bizarro Jonathan . . 5 Robert Marie-Cecile . . 6 Blaud Magali . . 7 Romier Christophe . . 8 Manival Xavier . . 9 Charpentier Bruno . . 10 Bertrand Edouard . . 11 Branlant Christiane . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 42 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2015 _Page_last 2036 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'yPEPmin of Rsa1p' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label yPEPmin $yPEPmin_of_Rsa1p 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_yPEPmin_of_Rsa1p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common yPEPmin_of_Rsa1p _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence TDEDVKKWREERKKM loop_ _Residue_seq_code _Residue_label 1 THR 2 ASP 3 GLU 4 ASP 5 VAL 6 LYS 7 LYS 8 TRP 9 ARG 10 GLU 11 GLU 12 ARG 13 LYS 14 LYS 15 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 18959 Rsa1p238-259 100.00 22 100.00 100.00 5.34e+00 PDB 2M3F "Nmr Structure Of Rsa1p238-259 From S. Cerevisiae" 100.00 22 100.00 100.00 5.34e+00 PDB 4NUT "Crystal Structure Of The Complex Between Snu13p And The Pep Domain Of Rsa1" 100.00 57 100.00 100.00 3.52e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $yPEPmin_of_Rsa1p . . . . . . 'chemical synthesis' 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 $yPEPmin_of_Rsa1p 'chemical synthesis' . . . . . 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 $yPEPmin_of_Rsa1p 3 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ save_2D_1H-13C_HSQC-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-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 'ionic strength' 150 . mM pH 6.4 . pH pressure 1 . atm temperature 293 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC-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 yPEPmin _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 THR HA H 3.806 0.010 1 2 1 1 THR HB H 4.133 0.010 1 3 1 1 THR HG2 H 1.165 0.010 1 4 1 1 THR CA C 58.375 0.020 1 5 1 1 THR CB C 66.425 0.020 1 6 1 1 THR CG2 C 18.684 0.020 1 7 2 2 ASP HA H 4.442 0.010 1 8 2 2 ASP HB2 H 2.465 0.010 1 9 2 2 ASP HB3 H 2.592 0.010 1 10 2 2 ASP CA C 52.591 0.020 1 11 2 2 ASP CB C 37.969 0.020 1 12 3 3 GLU H H 8.440 0.010 1 13 3 3 GLU HA H 3.987 0.010 1 14 3 3 GLU HB2 H 1.845 0.010 1 15 3 3 GLU HB3 H 1.778 0.010 1 16 3 3 GLU HG2 H 2.117 0.010 2 17 3 3 GLU HG3 H 2.117 0.010 2 18 3 3 GLU CA C 55.002 0.020 1 19 3 3 GLU CB C 27.154 0.020 1 20 3 3 GLU CG C 33.453 0.020 1 21 3 3 GLU N N 120.879 0.020 1 22 4 4 ASP H H 8.118 0.010 1 23 4 4 ASP HA H 4.349 0.010 1 24 4 4 ASP HB2 H 2.497 0.010 2 25 4 4 ASP HB3 H 2.497 0.010 2 26 4 4 ASP CA C 52.377 0.020 1 27 4 4 ASP CB C 38.129 0.020 1 28 4 4 ASP N N 120.776 0.020 1 29 5 5 VAL H H 7.744 0.010 1 30 5 5 VAL HA H 3.761 0.010 1 31 5 5 VAL HB H 1.963 0.010 1 32 5 5 VAL HG1 H 0.806 0.010 2 33 5 5 VAL HG2 H 0.773 0.010 2 34 5 5 VAL CA C 60.909 0.020 1 35 5 5 VAL CB C 29.427 0.020 1 36 5 5 VAL CG1 C 18.142 0.020 1 37 5 5 VAL CG2 C 18.361 0.020 1 38 5 5 VAL N N 120.329 0.020 1 39 6 6 LYS H H 8.014 0.010 1 40 6 6 LYS HA H 3.968 0.010 1 41 6 6 LYS HB2 H 1.597 0.010 2 42 6 6 LYS HB3 H 1.597 0.010 2 43 6 6 LYS HG2 H 1.190 0.010 1 44 6 6 LYS HG3 H 1.280 0.010 1 45 6 6 LYS HD2 H 1.468 0.010 2 46 6 6 LYS HD3 H 1.468 0.010 2 47 6 6 LYS HE2 H 2.759 0.010 2 48 6 6 LYS HE3 H 2.759 0.010 2 49 6 6 LYS CA C 54.779 0.020 1 50 6 6 LYS CB C 29.679 0.020 1 51 6 6 LYS CG C 22.183 0.020 1 52 6 6 LYS CD C 26.317 0.020 1 53 6 6 LYS CE C 39.133 0.020 1 54 6 6 LYS N N 122.563 0.020 1 55 7 7 LYS H H 7.857 0.010 1 56 7 7 LYS HA H 4.014 0.010 1 57 7 7 LYS HB2 H 1.586 0.010 2 58 7 7 LYS HB3 H 1.586 0.010 2 59 7 7 LYS HG2 H 1.121 0.010 1 60 7 7 LYS HG3 H 1.201 0.010 1 61 7 7 LYS HD2 H 1.451 0.010 2 62 7 7 LYS HD3 H 1.451 0.010 2 63 7 7 LYS HE2 H 2.761 0.010 2 64 7 7 LYS HE3 H 2.761 0.010 2 65 7 7 LYS CA C 54.538 0.020 1 66 7 7 LYS CB C 29.830 0.020 1 67 7 7 LYS CG C 21.909 0.020 1 68 7 7 LYS N N 120.776 0.020 1 69 8 8 TRP H H 7.914 0.010 1 70 8 8 TRP HA H 4.417 0.010 1 71 8 8 TRP HB2 H 3.146 0.010 2 72 8 8 TRP HB3 H 3.146 0.010 2 73 8 8 TRP HD1 H 7.100 0.010 1 74 8 8 TRP HE1 H 10.038 0.010 1 75 8 8 TRP HE3 H 7.440 0.010 1 76 8 8 TRP HZ2 H 7.326 0.010 1 77 8 8 TRP HZ3 H 6.976 0.010 1 78 8 8 TRP HH2 H 7.066 0.010 1 79 8 8 TRP CA C 55.368 0.020 1 80 8 8 TRP CB C 26.566 0.020 1 81 8 8 TRP CD1 C 124.270 0.020 1 82 8 8 TRP CE3 C 118.075 0.020 1 83 8 8 TRP CZ2 C 111.712 0.020 1 84 8 8 TRP CZ3 C 119.200 0.020 1 85 8 8 TRP CH2 C 121.711 0.020 1 86 8 8 TRP N N 121.085 0.020 1 87 8 8 TRP NE1 N 129.314 0.020 1 88 9 9 ARG H H 7.869 0.010 1 89 9 9 ARG HA H 3.923 0.010 1 90 9 9 ARG HB2 H 1.539 0.010 1 91 9 9 ARG HB3 H 1.614 0.010 1 92 9 9 ARG HG2 H 1.318 0.010 1 93 9 9 ARG HG3 H 1.393 0.010 1 94 9 9 ARG HD2 H 2.964 0.010 2 95 9 9 ARG HD3 H 2.964 0.010 2 96 9 9 ARG HE H 7.100 0.010 1 97 9 9 ARG CA C 54.086 0.020 1 98 9 9 ARG CB C 28.156 0.020 1 99 9 9 ARG CG C 24.424 0.020 1 100 9 9 ARG CD C 40.637 0.020 1 101 9 9 ARG N N 121.395 0.020 1 102 10 10 GLU H H 8.004 0.010 1 103 10 10 GLU HA H 3.964 0.010 1 104 10 10 GLU HB2 H 1.811 0.010 1 105 10 10 GLU HB3 H 1.858 0.010 1 106 10 10 GLU HG2 H 2.094 0.010 1 107 10 10 GLU HG3 H 2.129 0.010 1 108 10 10 GLU CA C 54.152 0.020 1 109 10 10 GLU CB C 27.375 0.020 1 110 10 10 GLU CG C 33.431 0.020 1 111 10 10 GLU N N 120.828 0.020 1 112 11 11 GLU H H 8.225 0.010 1 113 11 11 GLU HA H 4.045 0.010 1 114 11 11 GLU HB2 H 1.812 0.010 1 115 11 11 GLU HB3 H 1.858 0.010 1 116 11 11 GLU HG2 H 2.084 0.010 1 117 11 11 GLU HG3 H 2.150 0.010 1 118 11 11 GLU CA C 54.117 0.020 1 119 11 11 GLU CB C 27.413 0.020 1 120 11 11 GLU CG C 33.404 0.020 1 121 11 11 GLU N N 121.945 0.020 1 122 12 12 ARG H H 8.084 0.010 1 123 12 12 ARG HA H 4.089 0.010 1 124 12 12 ARG HB2 H 1.541 0.010 1 125 12 12 ARG HB3 H 1.636 0.010 1 126 12 12 ARG HG2 H 1.406 0.010 2 127 12 12 ARG HG3 H 1.406 0.010 2 128 12 12 ARG HD2 H 2.897 0.010 2 129 12 12 ARG HD3 H 2.897 0.010 2 130 12 12 ARG HE H 7.022 0.010 1 131 12 12 ARG CA C 53.379 0.020 1 132 12 12 ARG CB C 27.757 0.020 1 133 12 12 ARG CG C 24.195 0.020 1 134 12 12 ARG CD C 40.428 0.020 1 135 12 12 ARG N N 121.670 0.020 1 136 13 13 LYS H H 8.072 0.010 1 137 13 13 LYS HA H 4.089 0.010 1 138 13 13 LYS HB2 H 1.592 0.010 1 139 13 13 LYS HB3 H 1.660 0.010 1 140 13 13 LYS HG2 H 1.257 0.010 2 141 13 13 LYS HG3 H 1.257 0.010 2 142 13 13 LYS HD2 H 1.519 0.010 2 143 13 13 LYS HD3 H 1.519 0.010 2 144 13 13 LYS HE2 H 2.812 0.010 2 145 13 13 LYS HE3 H 2.812 0.010 2 146 13 13 LYS CA C 53.734 0.020 1 147 13 13 LYS CB C 30.260 0.020 1 148 13 13 LYS CG C 21.942 0.020 1 149 13 13 LYS CD C 26.277 0.020 1 150 13 13 LYS N N 122.426 0.020 1 151 14 14 LYS H H 8.161 0.010 1 152 14 14 LYS HA H 4.129 0.010 1 153 14 14 LYS HB2 H 1.581 0.010 1 154 14 14 LYS HB3 H 1.695 0.010 1 155 14 14 LYS HG2 H 1.273 0.010 2 156 14 14 LYS HG3 H 1.273 0.010 2 157 14 14 LYS HD2 H 1.514 0.010 2 158 14 14 LYS HD3 H 1.514 0.010 2 159 14 14 LYS HE2 H 2.818 0.010 2 160 14 14 LYS HE3 H 2.818 0.010 2 161 14 14 LYS CA C 53.636 0.020 1 162 14 14 LYS CB C 30.142 0.020 1 163 14 14 LYS CG C 21.921 0.020 1 164 14 14 LYS CD C 26.277 0.020 1 165 14 14 LYS CE C 39.192 0.020 1 166 14 14 LYS N N 123.148 0.020 1 167 15 15 MET H H 7.846 0.010 1 168 15 15 MET HA H 4.110 0.010 1 169 15 15 MET HB2 H 1.779 0.010 1 170 15 15 MET HB3 H 1.929 0.010 1 171 15 15 MET HG2 H 2.330 0.010 1 172 15 15 MET HG3 H 2.381 0.010 1 173 15 15 MET HE H 1.919 0.010 1 174 15 15 MET CA C 54.243 0.020 1 175 15 15 MET CB C 30.993 0.020 1 176 15 15 MET CG C 29.594 0.020 1 177 15 15 MET CE C 14.126 0.020 1 178 15 15 MET N N 127.272 0.020 1 stop_ save_