data_27801 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments for RCAN1 residues 128-164 ; _BMRB_accession_number 27801 _BMRB_flat_file_name bmr27801.str _Entry_type original _Submission_date 2019-02-25 _Accession_date 2019-02-25 _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 Peti Wolfgang . . 2 Page Rebecca . . 3 Li Yang . . 4 Sheftic Sarah . . 5 Grigoriu Simina . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 34 "13C chemical shifts" 65 "15N chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-24 update BMRB 'update entry citation' 2020-07-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27994 'RCAN1 residues 89-197' 27995 'phosphorylated RCAN1 residues 89-197' 27996 'calcineurin catalytic subunit A residues 27-348 in complex with RCAN1 128-164' 27997 'RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348' stop_ _Original_release_date 2019-02-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of the RCAN1:CN complex explains the inhibition of and substrate recruitment by calcineurin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32936779 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yang . . 2 Sheftic Sarah R. . 3 Grigoriu Simina . . 4 Schwieters Charles D. . 5 Page Rebecca . . 6 Peti Wolfgang . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science Advances' _Journal_volume 6 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3681 _Page_last 3681 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RCAN1 residues 128-164' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RCAN1 residues 128-164' $RCAN1_residues_128-164 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_RCAN1_residues_128-164 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RCAN1_residues_128-164 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; GHMNYDLLYAISKLGPGEKY ELHAATDTTPSVVITVCESD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 125 GLY 2 126 HIS 3 127 MET 4 128 ASN 5 129 TYR 6 130 ASP 7 131 LEU 8 132 LEU 9 133 TYR 10 134 ALA 11 135 ILE 12 136 SER 13 137 LYS 14 138 LEU 15 139 GLY 16 140 PRO 17 141 GLY 18 142 GLU 19 143 LYS 20 144 TYR 21 145 GLU 22 146 LEU 23 147 HIS 24 148 ALA 25 149 ALA 26 150 THR 27 151 ASP 28 152 THR 29 153 THR 30 154 PRO 31 155 SER 32 156 VAL 33 157 VAL 34 158 ILE 35 159 THR 36 160 VAL 37 161 CYS 38 162 GLU 39 163 SER 40 164 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P53805-2 RCAN1 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $RCAN1_residues_128-164 Human 9606 Eukaryota Metazoa Homo sapiens RCAN1 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 $RCAN1_residues_128-164 'recombinant technology' . Escherichia coli . THMT 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 $RCAN1_residues_128-164 0.6 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RCAN1_residues_128-164 0.6 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'NEO console' 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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 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' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 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' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RCAN1 residues 128-164' _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 1 127 3 MET H H 8.331 0.003 1 2 127 3 MET CA C 55.444 0.3 1 3 127 3 MET N N 121.83 0.2 1 4 128 4 ASN H H 8.368 0.003 1 5 128 4 ASN CA C 53.294 0.3 1 6 128 4 ASN CB C 38.837 0.3 1 7 128 4 ASN N N 120.195 0.2 1 8 129 5 TYR H H 8.111 0.003 1 9 129 5 TYR CA C 59.147 0.3 1 10 129 5 TYR CB C 38.719 0.3 1 11 129 5 TYR N N 121.184 0.2 1 12 130 6 ASP H H 8.175 0.003 1 13 130 6 ASP CA C 55.516 0.3 1 14 130 6 ASP CB C 40.835 0.3 1 15 130 6 ASP N N 120.408 0.2 1 16 131 7 LEU H H 7.827 0.003 1 17 131 7 LEU CA C 56.352 0.3 1 18 131 7 LEU CB C 42.304 0.3 1 19 131 7 LEU N N 121.656 0.2 1 20 132 8 LEU H H 7.819 0.003 1 21 132 8 LEU CA C 56.424 0.3 1 22 132 8 LEU CB C 42.128 0.3 1 23 132 8 LEU N N 119.972 0.2 1 24 133 9 TYR H H 7.882 0.003 1 25 133 9 TYR CA C 58.598 0.3 1 26 133 9 TYR CB C 38.426 0.3 1 27 133 9 TYR N N 119.181 0.2 1 28 134 10 ALA H H 7.813 0.003 1 29 134 10 ALA CA C 53.341 0.3 1 30 134 10 ALA CB C 18.974 0.3 1 31 134 10 ALA N N 123.417 0.2 1 32 135 11 ILE H H 7.903 0.003 1 33 135 11 ILE CA C 62.086 0.3 1 34 135 11 ILE CB C 38.837 0.3 1 35 135 11 ILE N N 118.122 0.2 1 36 136 12 SER H H 8.039 0.003 1 37 136 12 SER CA C 59.1 0.3 1 38 136 12 SER CB C 63.813 0.3 1 39 136 12 SER N N 118.148 0.2 1 40 137 13 LYS H H 8.222 0.003 1 41 137 13 LYS CA C 56.185 0.3 1 42 137 13 LYS CB C 30.786 0.3 1 43 137 13 LYS N N 122.602 0.2 1 44 138 14 LEU H H 8.059 0.003 1 45 138 14 LEU CA C 55.396 0.3 1 46 138 14 LEU CB C 42.539 0.3 1 47 138 14 LEU N N 123.339 0.2 1 48 139 15 GLY H H 8.274 0.003 1 49 139 15 GLY CA C 44.498 0.3 1 50 139 15 GLY N N 109.812 0.2 1 51 141 17 GLY H H 8.497 0.003 1 52 141 17 GLY CA C 45.415 0.3 1 53 141 17 GLY N N 109.899 0.2 1 54 142 18 GLU H H 7.904 0.003 1 55 142 18 GLU CA C 56.662 0.3 1 56 142 18 GLU CB C 30.786 0.3 1 57 142 18 GLU N N 120.266 0.2 1 58 143 19 LYS H H 8.204 0.003 1 59 143 19 LYS CA C 56.304 0.3 1 60 143 19 LYS CB C 33.254 0.3 1 61 143 19 LYS N N 121.126 0.2 1 62 146 22 LEU H H 7.863 0.003 1 63 146 22 LEU CA C 55.229 0.3 1 64 146 22 LEU CB C 42.774 0.3 1 65 146 22 LEU N N 121.8 0.2 1 66 147 23 HIS H H 8.264 0.003 1 67 147 23 HIS CA C 55.563 0.3 1 68 147 23 HIS CB C 30.257 0.3 1 69 147 23 HIS N N 119.688 0.2 1 70 148 24 ALA H H 8.198 0.003 1 71 148 24 ALA CA C 52.385 0.3 1 72 148 24 ALA CB C 19.444 0.3 1 73 148 24 ALA N N 124.85 0.2 1 74 149 25 ALA H H 8.306 0.003 1 75 149 25 ALA CA C 52.768 0.3 1 76 149 25 ALA CB C 19.326 0.3 1 77 149 25 ALA N N 123.611 0.2 1 78 150 26 THR H H 8.006 0.003 1 79 150 26 THR CA C 61.728 0.3 1 80 150 26 THR CB C 69.925 0.3 1 81 150 26 THR N N 112.089 0.2 1 82 151 27 ASP H H 8.253 0.003 1 83 151 27 ASP CA C 54.536 0.3 1 84 151 27 ASP CB C 41.07 0.3 1 85 151 27 ASP N N 122.313 0.2 1 86 152 28 THR H H 8.031 0.003 1 87 152 28 THR CA C 61.752 0.3 1 88 152 28 THR CB C 69.807 0.3 1 89 152 28 THR N N 113.651 0.2 1 90 153 29 THR H H 8.129 0.003 1 91 153 29 THR CA C 60.366 0.3 1 92 153 29 THR CB C 69.807 0.3 1 93 153 29 THR N N 119.48 0.2 1 94 155 31 SER H H 8.332 0.003 1 95 155 31 SER CA C 58.478 0.3 1 96 155 31 SER CB C 63.931 0.3 1 97 155 31 SER N N 116.438 0.2 1 98 156 32 VAL H H 8.038 0.003 1 99 156 32 VAL CA C 62.206 0.3 1 100 156 32 VAL CB C 33.195 0.3 1 101 156 32 VAL N N 121.941 0.2 1 102 157 33 VAL H H 8.186 0.003 1 103 157 33 VAL CA C 62.302 0.3 1 104 157 33 VAL CB C 32.901 0.3 1 105 157 33 VAL N N 125.219 0.2 1 106 158 34 ILE H H 8.291 0.003 1 107 158 34 ILE CA C 60.772 0.3 1 108 158 34 ILE CB C 38.719 0.3 1 109 158 34 ILE N N 126.384 0.2 1 110 159 35 THR H H 8.25 0.003 1 111 159 35 THR CA C 61.8 0.3 1 112 159 35 THR CB C 69.984 0.3 1 113 159 35 THR N N 120.164 0.2 1 114 160 36 VAL H H 8.215 0.003 1 115 160 36 VAL CA C 62.206 0.3 1 116 160 36 VAL CB C 33.019 0.3 1 117 160 36 VAL N N 123.435 0.2 1 118 161 37 CYS H H 8.452 0.003 1 119 161 37 CYS CA C 58.431 0.3 1 120 161 37 CYS CB C 28.259 0.3 1 121 161 37 CYS N N 123.942 0.2 1 122 162 38 GLU H H 8.585 0.003 1 123 162 38 GLU CA C 56.878 0.3 1 124 162 38 GLU CB C 30.316 0.3 1 125 162 38 GLU N N 124.295 0.2 1 126 163 39 SER H H 8.217 0.003 1 127 163 39 SER CA C 58.287 0.3 1 128 163 39 SER CB C 64.342 0.3 1 129 163 39 SER N N 116.64 0.2 1 130 164 40 ASP H H 7.937 0.003 1 131 164 40 ASP CA C 56.137 0.3 1 132 164 40 ASP CB C 42.187 0.3 1 133 164 40 ASP N N 127.805 0.2 1 stop_ save_