data_27962 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C chemical shifts of red abalone FITZAP-8D ; _BMRB_accession_number 27962 _BMRB_flat_file_name bmr27962.str _Entry_type original _Submission_date 2019-06-28 _Accession_date 2019-06-28 _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 Wilburn Damien B. . 2 Tuttle Lisa M. . 3 Klevit Rachel E. . 4 Swanson Willie J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 101 "13C chemical shifts" 77 "15N chemical shifts" 26 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-31 update BMRB 'update entry citation' 2020-02-26 original author 'original release' stop_ _Original_release_date 2019-07-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Indirect sexual selection drives rapid sperm protein evolution in abalone ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31868593 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wilburn Damien B. . 2 Tuttle Lisa M. . 3 Klevit Rachel E. . 4 Swanson Willie J. . stop_ _Journal_abbreviation Elife _Journal_volume 8 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e52628 _Page_last e52628 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FITZAP-8D _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FITZAP-8D $FITZAP-8D 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_FITZAP-8D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FITZAP-8D _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GSHGRTSSYDDDDDDDDEPP KDLITKDVIEAVGGNIKMFQ RRKRSADLDYGGRYGNDDPD SYLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 HIS 4 0 GLY 5 1 ARG 6 2 THR 7 3 SER 8 4 SER 9 5 TYR 10 6 ASP 11 7 ASP 12 8 ASP 13 9 ASP 14 10 ASP 15 11 ASP 16 12 ASP 17 13 ASP 18 14 GLU 19 15 PRO 20 16 PRO 21 17 LYS 22 18 ASP 23 19 LEU 24 20 ILE 25 21 THR 26 22 LYS 27 23 ASP 28 24 VAL 29 25 ILE 30 26 GLU 31 27 ALA 32 28 VAL 33 29 GLY 34 30 GLY 35 31 ASN 36 32 ILE 37 33 LYS 38 34 MET 39 35 PHE 40 36 GLN 41 37 ARG 42 38 ARG 43 39 LYS 44 40 ARG 45 41 SER 46 42 ALA 47 43 ASP 48 44 LEU 49 45 ASP 50 46 TYR 51 47 GLY 52 48 GLY 53 49 ARG 54 50 TYR 55 51 GLY 56 52 ASN 57 53 ASP 58 54 ASP 59 55 PRO 60 56 ASP 61 57 SER 62 58 TYR 63 59 LEU 64 60 GLU 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 $FITZAP-8D 'Red abalone' 6454 Eukaryota Metazoa Haliotis rufescens 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 _Details $FITZAP-8D 'recombinant technology' . Escherichia coli . pET11d ; Expression construct includes (from N- to C-terminus) a 6xHis tag, maltose binding protein, shorter hydrophilic linker, TEV cleavage site, an ATCUN motif, and FITZAP-8D. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_rFITZAP-8D _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FITZAP-8D 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $rFITZAP-8D save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $rFITZAP-8D save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $rFITZAP-8D save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $rFITZAP-8D save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $rFITZAP-8D save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $rFITZAP-8D save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $rFITZAP-8D save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $rFITZAP-8D save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM NaCl, 10 mM Tris pH 7.4' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.4 . 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 water C 13 protons ppm 0.00 . indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.000000000 water N 15 protons ppm 0.00 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNHA' stop_ loop_ _Sample_label $rFITZAP-8D stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FITZAP-8D _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 5 ARG H H 7.853 0.00 . 2 1 5 ARG CA C 55.713 0.00 . 3 1 5 ARG CB C 31.355 0.00 . 4 1 5 ARG N N 119.723 0.01 . 5 2 6 THR HB H 4.256 0.00 . 6 2 6 THR CB C 69.798 0.00 . 7 4 8 SER C C 174.080 0.00 . 8 4 8 SER CA C 58.480 0.02 . 9 4 8 SER CB C 63.814 0.03 . 10 5 9 TYR H H 8.145 0.00 . 11 5 9 TYR HA H 4.520 0.01 . 12 5 9 TYR HB2 H 3.076 0.00 . 13 5 9 TYR HB3 H 2.872 0.00 . 14 5 9 TYR C C 175.446 0.00 . 15 5 9 TYR CA C 58.066 0.03 . 16 5 9 TYR CB C 38.617 0.01 . 17 5 9 TYR N N 121.434 0.03 . 18 6 10 ASP H H 8.175 0.00 . 19 6 10 ASP HA H 4.536 0.00 . 20 6 10 ASP HB2 H 2.635 0.00 . 21 6 10 ASP HB3 H 2.521 0.01 . 22 6 10 ASP CA C 54.473 0.00 . 23 6 10 ASP CB C 41.338 0.00 . 24 6 10 ASP N N 120.986 0.01 . 25 13 17 ASP C C 175.990 0.00 . 26 13 17 ASP CA C 54.343 0.04 . 27 13 17 ASP CB C 41.313 0.02 . 28 14 18 GLU H H 8.166 0.00 . 29 14 18 GLU HA H 4.502 0.00 . 30 14 18 GLU HB2 H 1.877 0.01 . 31 14 18 GLU HB3 H 1.877 0.01 . 32 14 18 GLU HG2 H 2.228 0.01 . 33 14 18 GLU HG3 H 2.228 0.01 . 34 14 18 GLU CA C 55.249 0.00 . 35 14 18 GLU CB C 30.032 0.00 . 36 14 18 GLU N N 122.370 0.03 . 37 16 20 PRO HA H 4.378 0.00 . 38 16 20 PRO C C 177.123 0.00 . 39 16 20 PRO CA C 62.880 0.02 . 40 16 20 PRO CB C 32.115 0.01 . 41 17 21 LYS H H 8.438 0.00 . 42 17 21 LYS HA H 4.227 0.00 . 43 17 21 LYS HB2 H 1.691 0.00 . 44 17 21 LYS HB3 H 1.691 0.00 . 45 17 21 LYS HG2 H 1.421 0.00 . 46 17 21 LYS HG3 H 1.421 0.00 . 47 17 21 LYS CA C 56.254 0.04 . 48 17 21 LYS CB C 33.186 0.00 . 49 17 21 LYS N N 121.840 0.03 . 50 18 22 ASP H H 8.343 0.00 . 51 18 22 ASP HA H 4.518 0.00 . 52 18 22 ASP C C 175.886 0.00 . 53 18 22 ASP CA C 54.282 0.00 . 54 18 22 ASP CB C 41.049 0.03 . 55 18 22 ASP N N 120.155 0.01 . 56 19 23 LEU H H 8.120 0.00 . 57 19 23 LEU HA H 4.274 0.01 . 58 19 23 LEU HB2 H 1.561 0.00 . 59 19 23 LEU HB3 H 1.561 0.00 . 60 19 23 LEU C C 177.217 0.00 . 61 19 23 LEU CA C 55.365 0.03 . 62 19 23 LEU CB C 42.348 0.03 . 63 19 23 LEU N N 122.268 0.04 . 64 20 24 ILE H H 8.123 0.00 . 65 20 24 ILE HA H 4.163 0.00 . 66 20 24 ILE HB H 1.855 0.00 . 67 20 24 ILE HG12 H 1.152 0.00 . 68 20 24 ILE HG13 H 1.152 0.00 . 69 20 24 ILE HG2 H 0.856 0.00 . 70 20 24 ILE HD1 H 0.840 0.00 . 71 20 24 ILE C C 176.434 0.00 . 72 20 24 ILE CA C 61.134 0.04 . 73 20 24 ILE CB C 38.423 0.02 . 74 20 24 ILE N N 122.055 0.07 . 75 21 25 THR H H 8.164 0.00 . 76 21 25 THR HA H 4.274 0.00 . 77 21 25 THR HB H 4.156 0.00 . 78 21 25 THR C C 174.326 0.00 . 79 21 25 THR CA C 61.847 0.02 . 80 21 25 THR CB C 69.708 0.01 . 81 21 25 THR N N 118.794 0.01 . 82 22 26 LYS H H 8.297 0.00 . 83 22 26 LYS HA H 4.256 0.00 . 84 22 26 LYS HB2 H 1.781 0.01 . 85 22 26 LYS HB3 H 1.781 0.01 . 86 22 26 LYS C C 176.437 0.00 . 87 22 26 LYS CA C 56.376 0.07 . 88 22 26 LYS CB C 33.175 0.04 . 89 22 26 LYS N N 123.791 0.03 . 90 23 27 ASP H H 8.297 0.00 . 91 23 27 ASP HA H 4.529 0.00 . 92 23 27 ASP C C 176.047 0.00 . 93 23 27 ASP CA C 54.691 0.01 . 94 23 27 ASP CB C 41.111 0.04 . 95 23 27 ASP N N 120.361 0.03 . 96 24 28 VAL H H 8.025 0.00 . 97 24 28 VAL HA H 4.034 0.00 . 98 24 28 VAL HB H 2.030 0.00 . 99 24 28 VAL HG1 H 0.876 0.00 . 100 24 28 VAL HG2 H 0.873 0.00 . 101 24 28 VAL C C 176.093 0.00 . 102 24 28 VAL CA C 62.595 0.04 . 103 24 28 VAL CB C 32.776 0.06 . 104 24 28 VAL N N 120.392 0.02 . 105 25 29 ILE H H 8.180 0.00 . 106 25 29 ILE HA H 4.085 0.00 . 107 25 29 ILE HB H 1.813 0.01 . 108 25 29 ILE HG12 H 1.422 0.01 . 109 25 29 ILE HG13 H 1.422 0.01 . 110 25 29 ILE HG2 H 0.848 0.00 . 111 25 29 ILE HD1 H 1.137 0.01 . 112 25 29 ILE C C 176.339 0.00 . 113 25 29 ILE CA C 61.232 0.02 . 114 25 29 ILE CB C 38.528 0.03 . 115 25 29 ILE N N 124.797 0.03 . 116 26 30 GLU H H 8.419 0.00 . 117 26 30 GLU HA H 4.200 0.01 . 118 26 30 GLU HB2 H 1.917 0.00 . 119 26 30 GLU HB3 H 1.917 0.00 . 120 26 30 GLU HG2 H 2.203 0.00 . 121 26 30 GLU HG3 H 2.203 0.00 . 122 26 30 GLU C C 176.041 0.00 . 123 26 30 GLU CA C 56.537 0.10 . 124 26 30 GLU CB C 30.372 0.05 . 125 26 30 GLU N N 125.182 0.03 . 126 27 31 ALA H H 8.276 0.01 . 127 27 31 ALA HA H 4.294 0.01 . 128 27 31 ALA HB H 1.331 0.00 . 129 27 31 ALA C C 177.778 0.00 . 130 27 31 ALA CA C 52.475 0.04 . 131 27 31 ALA CB C 19.169 0.04 . 132 27 31 ALA N N 125.615 0.04 . 133 28 32 VAL H H 8.135 0.00 . 134 28 32 VAL HA H 4.067 0.00 . 135 28 32 VAL HB H 2.058 0.00 . 136 28 32 VAL HG1 H 0.919 0.00 . 137 28 32 VAL HG2 H 0.916 0.00 . 138 28 32 VAL C C 176.968 0.00 . 139 28 32 VAL CA C 62.651 0.03 . 140 28 32 VAL CB C 32.636 0.05 . 141 28 32 VAL N N 119.623 0.02 . 142 29 33 GLY H H 8.494 0.00 . 143 29 33 GLY HA2 H 3.933 0.00 . 144 29 33 GLY HA3 H 3.933 0.00 . 145 29 33 GLY C C 174.695 0.00 . 146 29 33 GLY CA C 45.380 0.03 . 147 29 33 GLY N N 112.486 0.03 . 148 30 34 GLY H H 8.247 0.00 . 149 30 34 GLY C C 174.135 0.00 . 150 30 34 GLY CA C 45.366 0.05 . 151 30 34 GLY N N 108.436 0.01 . 152 31 35 ASN H H 8.322 0.00 . 153 31 35 ASN HD21 H 7.579 0.00 . 154 31 35 ASN HD22 H 6.896 0.00 . 155 31 35 ASN C C 175.100 0.00 . 156 31 35 ASN CA C 53.214 0.01 . 157 31 35 ASN CB C 38.804 0.02 . 158 31 35 ASN N N 120.948 0.07 . 159 31 35 ASN ND2 N 112.829 0.02 . 160 32 36 ILE H H 8.026 0.00 . 161 32 36 ILE HB H 1.824 0.00 . 162 32 36 ILE HG12 H 1.390 0.00 . 163 32 36 ILE HG13 H 1.390 0.00 . 164 32 36 ILE C C 176.075 0.00 . 165 32 36 ILE CA C 61.378 0.01 . 166 32 36 ILE CB C 38.622 0.03 . 167 32 36 ILE N N 120.982 0.02 . 168 33 37 LYS H H 8.308 0.00 . 169 33 37 LYS HA H 4.218 0.00 . 170 33 37 LYS HB2 H 1.657 0.00 . 171 33 37 LYS HB3 H 1.657 0.00 . 172 33 37 LYS C C 176.142 0.00 . 173 33 37 LYS CA C 56.227 0.05 . 174 33 37 LYS CB C 32.868 0.05 . 175 33 37 LYS N N 125.294 0.04 . 176 34 38 MET H H 8.212 0.00 . 177 34 38 MET HA H 4.324 0.00 . 178 34 38 MET HE H 2.006 0.00 . 179 34 38 MET C C 175.617 0.00 . 180 34 38 MET CA C 55.505 0.02 . 181 34 38 MET CB C 32.968 0.04 . 182 34 38 MET CE C 16.875 0.00 . 183 34 38 MET N N 121.540 0.02 . 184 35 39 PHE H H 8.146 0.00 . 185 35 39 PHE HA H 4.624 0.01 . 186 35 39 PHE HB2 H 3.175 0.00 . 187 35 39 PHE HB3 H 2.958 0.00 . 188 35 39 PHE C C 174.578 0.00 . 189 35 39 PHE CA C 57.558 0.03 . 190 35 39 PHE CB C 39.487 0.01 . 191 35 39 PHE N N 120.666 0.01 . 192 36 40 GLN H H 7.825 0.00 . 193 36 40 GLN HA H 4.097 0.00 . 194 36 40 GLN HB2 H 2.040 0.00 . 195 36 40 GLN HB3 H 1.870 0.00 . 196 36 40 GLN HG2 H 2.212 0.00 . 197 36 40 GLN HG3 H 2.212 0.00 . 198 36 40 GLN HE21 H 7.500 0.00 . 199 36 40 GLN HE22 H 6.797 0.00 . 200 36 40 GLN CA C 57.410 0.05 . 201 36 40 GLN CB C 30.547 0.01 . 202 36 40 GLN CG C 34.227 0.00 . 203 36 40 GLN N N 125.970 0.02 . 204 36 40 GLN NE2 N 112.265 0.05 . stop_ save_