data_27306 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for FASP peptide of mPER2 ; _BMRB_accession_number 27306 _BMRB_flat_file_name bmr27306.str _Entry_type original _Submission_date 2017-11-07 _Accession_date 2017-11-07 _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 Partch Carrie L. . 2 Hunt Sabrina R. . 3 Narasimamurthy Rajesh . . 4 Lu Yining . . 5 Fustin Jean-Michel . . 6 Okamura Hitoshi . . 7 Kim 'Jae Kyoung' . . 8 Forger Daniel B. . 9 Virshup David M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 31 "13C chemical shifts" 100 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-22 update BMRB 'update entry citation' 2018-06-01 original author 'original release' stop_ _Original_release_date 2017-11-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; CK1delta/epsilon protein kinase primes the PER2 circadian phosphoswitch. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29784789 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Narasimamurthy Rajesh . . 2 Hunt Sabrina R. . 3 Lu Yining . . 4 Fustin Jean-Michel M. . 5 Okamura Hitoshi . . 6 Partch Carrie L. . 7 Forger Daniel B. . 8 Kim 'Jae Kyoung' K. . 9 Virshup David M. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 115 _Journal_issue 23 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5986 _Page_last 5991 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mPER2 FASP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mPER2 FASP' $PER2_FASP 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_PER2_FASP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PER2_FASP _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GAMDPEFWRKKKTEVSAHLS SLTLPGKAESVVSLTSQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ASP 5 PRO 6 GLU 7 PHE 8 TRP 9 ARG 10 LYS 11 LYS 12 LYS 13 THR 14 GLU 15 VAL 16 SER 17 ALA 18 HIS 19 LEU 20 SER 21 SER 22 LEU 23 THR 24 LEU 25 PRO 26 GLY 27 LYS 28 ALA 29 GLU 30 SER 31 VAL 32 VAL 33 SER 34 LEU 35 THR 36 SER 37 GLN 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 $PER2_FASP 'E. coli' 562 Bacteria . Escherichia coli 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 $PER2_FASP 'recombinant technology' . Escherichia coli . pET22b 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 $PER2_FASP 0.4 mM '[U-13C; U-15N]' MOPS 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'Pierce protease inhibitor tablet' 1 tablet/50mL 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_hmsIST _Saveframe_category software _Name hmsIST _Version . loop_ _Vendor _Address _Electronic_address 'Hyberts, Takeuchi, Wagner' . . stop_ loop_ _Task 'data reconstruction' stop_ _Details 'reconstruction of data acquired using non-uniform sampling' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 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 water C 13 protons ppm 4.7 internal indirect . . . 0.251 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 internal indirect . . . 0.101 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 CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CA)CO' 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 'mPER2 FASP' _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 ALA C C 177.692 0.000 . 2 2 2 ALA CA C 52.817 0.000 . 3 2 2 ALA CB C 19.301 0.000 . 4 3 3 MET H H 8.383 0.001 . 5 3 3 MET C C 175.612 0.010 . 6 3 3 MET CA C 55.014 0.000 . 7 3 3 MET CB C 32.576 0.000 . 8 3 3 MET N N 118.675 0.046 . 9 4 4 ASP H H 8.161 0.002 . 10 4 4 ASP C C 174.918 0.000 . 11 4 4 ASP CA C 52.436 0.000 . 12 4 4 ASP CB C 41.265 0.000 . 13 4 4 ASP N N 123.494 0.013 . 14 5 5 PRO C C 177.903 0.000 . 15 5 5 PRO CA C 64.269 0.000 . 16 5 5 PRO CB C 32.208 0.000 . 17 6 6 GLU H H 8.487 0.002 . 18 6 6 GLU C C 177.471 0.014 . 19 6 6 GLU CA C 57.218 0.031 . 20 6 6 GLU CB C 29.300 0.000 . 21 6 6 GLU N N 118.350 0.010 . 22 7 7 PHE H H 7.899 0.002 . 23 7 7 PHE C C 176.533 0.005 . 24 7 7 PHE CA C 59.906 0.000 . 25 7 7 PHE CB C 39.193 0.031 . 26 7 7 PHE N N 119.935 0.050 . 27 8 8 TRP H H 7.519 0.003 . 28 8 8 TRP C C 176.821 0.005 . 29 8 8 TRP CA C 57.774 0.016 . 30 8 8 TRP CB C 29.168 0.000 . 31 8 8 TRP N N 118.393 0.050 . 32 9 9 ARG H H 7.561 0.001 . 33 9 9 ARG C C 176.802 0.015 . 34 9 9 ARG CA C 57.338 0.056 . 35 9 9 ARG CB C 30.512 0.031 . 36 9 9 ARG N N 120.575 0.047 . 37 10 10 LYS H H 7.811 0.001 . 38 10 10 LYS C C 176.794 0.005 . 39 10 10 LYS CA C 56.997 0.000 . 40 10 10 LYS CB C 32.870 0.000 . 41 10 10 LYS N N 120.318 0.047 . 42 11 11 LYS H H 7.984 0.002 . 43 11 11 LYS C C 176.747 0.000 . 44 11 11 LYS CA C 56.601 0.000 . 45 11 11 LYS CB C 32.870 0.000 . 46 11 11 LYS N N 121.487 0.050 . 47 12 12 LYS H H 8.204 0.002 . 48 12 12 LYS C C 176.840 0.000 . 49 12 12 LYS CA C 56.833 0.000 . 50 12 12 LYS CB C 32.897 0.000 . 51 12 12 LYS N N 122.130 0.044 . 52 13 13 THR H H 8.039 0.000 . 53 13 13 THR C C 174.516 0.000 . 54 13 13 THR CA C 62.222 0.000 . 55 13 13 THR CB C 69.783 0.000 . 56 13 13 THR N N 114.901 0.000 . 57 14 14 GLU H H 8.323 0.002 . 58 14 14 GLU C C 176.536 0.010 . 59 14 14 GLU CA C 56.693 0.037 . 60 14 14 GLU CB C 30.535 0.030 . 61 14 14 GLU N N 123.673 0.044 . 62 15 15 VAL H H 8.141 0.002 . 63 15 15 VAL C C 176.295 0.000 . 64 15 15 VAL CA C 62.559 0.013 . 65 15 15 VAL CB C 32.779 0.024 . 66 15 15 VAL N N 120.840 0.052 . 67 16 16 SER H H 8.265 0.002 . 68 16 16 SER C C 174.574 0.000 . 69 16 16 SER CA C 58.447 0.007 . 70 16 16 SER CB C 63.737 0.000 . 71 16 16 SER N N 118.948 0.044 . 72 17 17 ALA H H 8.380 0.000 . 73 17 17 ALA N N 120.157 0.000 . 74 18 18 HIS CA C 56.799 0.000 . 75 18 18 HIS CB C 30.493 0.000 . 76 19 19 LEU H H 7.960 0.001 . 77 19 19 LEU C C 177.571 0.000 . 78 19 19 LEU CA C 55.543 0.000 . 79 19 19 LEU CB C 42.256 0.000 . 80 19 19 LEU N N 122.830 0.040 . 81 20 20 SER H H 8.236 0.002 . 82 20 20 SER N N 116.046 0.017 . 83 21 21 SER C C 174.396 0.000 . 84 21 21 SER CA C 58.518 0.000 . 85 21 21 SER CB C 63.674 0.000 . 86 22 22 LEU H H 8.056 0.001 . 87 22 22 LEU C C 177.303 0.005 . 88 22 22 LEU CA C 55.543 0.000 . 89 22 22 LEU CB C 42.521 0.000 . 90 22 22 LEU N N 123.192 0.111 . 91 23 23 THR H H 8.004 0.003 . 92 23 23 THR C C 174.061 0.005 . 93 23 23 THR CA C 61.740 0.012 . 94 23 23 THR CB C 69.759 0.044 . 95 23 23 THR N N 114.965 0.111 . 96 24 24 LEU H H 8.172 0.002 . 97 24 24 LEU C C 175.099 0.000 . 98 24 24 LEU CA C 53.059 0.000 . 99 24 24 LEU CB C 41.890 0.000 . 100 24 24 LEU N N 126.234 0.050 . 101 25 25 PRO C C 177.511 0.000 . 102 25 25 PRO CA C 63.368 0.000 . 103 25 25 PRO CB C 31.997 0.000 . 104 26 26 GLY H H 8.380 0.002 . 105 26 26 GLY C C 174.041 0.009 . 106 26 26 GLY CA C 45.239 0.012 . 107 26 26 GLY N N 109.143 0.052 . 108 27 27 LYS H H 8.063 0.001 . 109 27 27 LYS C C 176.335 0.000 . 110 27 27 LYS CA C 56.138 0.000 . 111 27 27 LYS CB C 33.266 0.000 . 112 27 27 LYS N N 120.845 0.053 . 113 28 28 ALA H H 8.337 0.001 . 114 28 28 ALA C C 177.682 0.014 . 115 28 28 ALA CA C 52.678 0.031 . 116 28 28 ALA CB C 19.362 0.031 . 117 28 28 ALA N N 125.591 0.050 . 118 29 29 GLU H H 8.381 0.003 . 119 29 29 GLU C C 176.491 0.005 . 120 29 29 GLU CA C 56.733 0.000 . 121 29 29 GLU CB C 30.424 0.000 . 122 29 29 GLU N N 120.200 0.052 . 123 30 30 SER H H 8.254 0.002 . 124 30 30 SER C C 174.349 0.005 . 125 30 30 SER CA C 58.297 0.031 . 126 30 30 SER CB C 63.762 0.031 . 127 30 30 SER N N 116.593 0.050 . 128 31 31 VAL H H 8.101 0.002 . 129 31 31 VAL C C 176.171 0.005 . 130 31 31 VAL CA C 62.484 0.000 . 131 31 31 VAL CB C 32.870 0.000 . 132 31 31 VAL N N 121.863 0.050 . 133 32 32 VAL H H 8.140 0.002 . 134 32 32 VAL C C 176.007 0.009 . 135 32 32 VAL CA C 62.442 0.041 . 136 32 32 VAL CB C 32.870 0.000 . 137 32 32 VAL N N 123.802 0.053 . 138 33 33 SER H H 8.316 0.002 . 139 33 33 SER C C 174.449 0.005 . 140 33 33 SER CA C 57.945 0.031 . 141 33 33 SER CB C 63.762 0.031 . 142 33 33 SER N N 119.556 0.051 . 143 34 34 LEU H H 8.351 0.002 . 144 34 34 LEU C C 177.564 0.005 . 145 34 34 LEU CA C 55.477 0.000 . 146 34 34 LEU CB C 42.631 0.031 . 147 34 34 LEU N N 124.820 0.050 . 148 35 35 THR H H 8.069 0.003 . 149 35 35 THR C C 174.446 0.000 . 150 35 35 THR CA C 61.674 0.017 . 151 35 35 THR CB C 69.907 0.020 . 152 35 35 THR N N 113.637 0.050 . 153 36 36 SER H H 8.202 0.002 . 154 36 36 SER C C 173.475 0.005 . 155 36 36 SER CA C 58.391 0.070 . 156 36 36 SER CB C 63.931 0.000 . 157 36 36 SER N N 118.269 0.047 . 158 37 37 GLN H H 7.959 0.003 . 159 37 37 GLN C C 170.477 0.000 . 160 37 37 GLN CA C 57.458 0.000 . 161 37 37 GLN CB C 30.510 0.000 . 162 37 37 GLN N N 126.885 0.050 . stop_ save_