data_30256 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Brassica napus DGAT1 exosite ; _BMRB_accession_number 30256 _BMRB_flat_file_name bmr30256.str _Entry_type original _Submission_date 2017-02-26 _Accession_date 2017-02-26 _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 Acedo J. Z. . 2 Vederas J. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 204 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-26 original BMRB . stop_ _Original_release_date 2017-06-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Brassica napus DGAT1 exosite ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Acedo J. Z. . 2 Vederas J. C. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name O-acyltransferase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common O-acyltransferase _Molecular_mass 3877.332 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; NVDVRYTYRPSVPAHRRVRE SPLSSDAIFKQSH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 VAL 3 3 ASP 4 4 VAL 5 5 ARG 6 6 TYR 7 7 THR 8 8 TYR 9 9 ARG 10 10 PRO 11 11 SER 12 12 VAL 13 13 PRO 14 14 ALA 15 15 HIS 16 16 ARG 17 17 ARG 18 18 VAL 19 19 ARG 20 20 GLU 21 21 SER 22 22 PRO 23 23 LEU 24 24 SER 25 25 SER 26 26 ASP 27 27 ALA 28 28 ILE 29 29 PHE 30 30 LYS 31 31 GLN 32 32 SER 33 33 HIS 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 _Gene_mnemonic $entity_1 Rape 3708 Eukaryota Viridiplantae Brassica napus 'BnaCnng52810D, GSBRNA2T00056829001' 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM NA BnaDGAT1 exosite, 25 mM NA sodium chloride, 30 mM NA sodium phosphate, 0.01 % NA DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' DSS 0.01 % 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 55 . mM pH 6.3 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ASN HA H 4.4030 0.0000 1 2 1 1 ASN HB2 H 2.8990 0.0000 1 3 1 1 ASN HB3 H 2.9810 0.0000 1 4 1 1 ASN HD21 H 7.5520 0.0000 1 5 1 1 ASN HD22 H 6.8660 0.0000 1 6 1 1 ASN ND2 N 112.3390 0.0000 1 7 2 2 VAL H H 8.5510 0.0000 1 8 2 2 VAL HA H 4.1790 0.0000 1 9 2 2 VAL HB H 2.0790 0.0000 1 10 2 2 VAL HG1 H 0.9310 0.0000 1 11 2 2 VAL HG2 H 0.9310 0.0000 1 12 2 2 VAL N N 120.2360 0.0000 1 13 3 3 ASP H H 8.5070 0.0000 1 14 3 3 ASP HA H 4.6730 0.0000 1 15 3 3 ASP HB2 H 2.7870 0.0000 1 16 3 3 ASP HB3 H 2.6260 0.0000 1 17 3 3 ASP N N 124.7980 0.0000 1 18 4 4 VAL H H 8.1650 0.0000 1 19 4 4 VAL HA H 4.0790 0.0000 1 20 4 4 VAL HB H 2.0870 0.0000 1 21 4 4 VAL HG1 H 0.8610 0.0000 1 22 4 4 VAL HG2 H 0.9030 0.0000 1 23 4 4 VAL N N 121.5490 0.0000 1 24 5 5 ARG H H 8.3230 0.0000 1 25 5 5 ARG HA H 4.2300 0.0000 1 26 5 5 ARG HB2 H 1.6530 0.0000 1 27 5 5 ARG HB3 H 1.6520 0.0000 1 28 5 5 ARG HG2 H 1.5200 0.0000 1 29 5 5 ARG HG3 H 1.5020 0.0000 1 30 5 5 ARG HD2 H 3.1150 0.0000 1 31 5 5 ARG HD3 H 3.1510 0.0000 1 32 5 5 ARG HE H 7.3020 0.0000 1 33 5 5 ARG N N 123.6660 0.0000 1 34 6 6 TYR H H 8.1090 0.0000 1 35 6 6 TYR HA H 4.6240 0.0000 1 36 6 6 TYR HB2 H 3.0330 0.0000 1 37 6 6 TYR HB3 H 2.8950 0.0000 1 38 6 6 TYR HD1 H 7.0900 0.0000 1 39 6 6 TYR HD2 H 7.0860 0.0000 1 40 6 6 TYR HE1 H 6.8010 0.0000 1 41 6 6 TYR HE2 H 6.8000 0.0000 1 42 6 6 TYR N N 120.8280 0.0000 1 43 7 7 THR H H 7.9220 0.0000 1 44 7 7 THR HA H 4.2350 0.0000 1 45 7 7 THR HB H 4.0620 0.0000 1 46 7 7 THR HG2 H 1.1060 0.0000 1 47 7 7 THR N N 116.4130 0.0000 1 48 8 8 TYR H H 8.1480 0.0000 1 49 8 8 TYR HA H 4.5110 0.0000 1 50 8 8 TYR HB2 H 2.9370 0.0000 1 51 8 8 TYR HB3 H 3.0000 0.0000 1 52 8 8 TYR HD1 H 7.1120 0.0000 1 53 8 8 TYR HD2 H 7.1140 0.0000 1 54 8 8 TYR HE1 H 6.8070 0.0000 1 55 8 8 TYR HE2 H 6.8080 0.0000 1 56 8 8 TYR N N 123.6320 0.0000 1 57 9 9 ARG H H 8.0470 0.0000 1 58 9 9 ARG HA H 4.5380 0.0000 1 59 9 9 ARG HB2 H 1.6230 0.0000 1 60 9 9 ARG HB3 H 1.7340 0.0000 1 61 9 9 ARG HG2 H 1.5530 0.0000 1 62 9 9 ARG HG3 H 1.5510 0.0000 1 63 9 9 ARG HD2 H 3.1450 0.0000 1 64 9 9 ARG HD3 H 3.1450 0.0000 1 65 9 9 ARG HE H 7.1230 0.0000 1 66 9 9 ARG N N 125.6150 0.0000 1 67 10 10 PRO HA H 4.3540 0.0000 1 68 10 10 PRO HB2 H 2.2960 0.0000 1 69 10 10 PRO HB3 H 1.9180 0.0000 1 70 10 10 PRO HG2 H 1.9840 0.0000 1 71 10 10 PRO HG3 H 1.9820 0.0000 1 72 10 10 PRO HD2 H 3.5580 0.0000 1 73 10 10 PRO HD3 H 3.5100 0.0000 1 74 11 11 SER H H 8.3820 0.0000 1 75 11 11 SER HA H 4.4290 0.0000 1 76 11 11 SER HB2 H 3.8400 0.0000 1 77 11 11 SER HB3 H 3.8600 0.0000 1 78 11 11 SER N N 118.3820 0.0000 1 79 12 12 VAL H H 8.1400 0.0000 1 80 12 12 VAL HA H 4.4500 0.0000 1 81 12 12 VAL HB H 2.0570 0.0000 1 82 12 12 VAL HG1 H 0.9590 0.0000 1 83 12 12 VAL HG2 H 0.9140 0.0000 1 84 12 12 VAL N N 123.1010 0.0000 1 85 13 13 PRO HA H 4.3600 0.0000 1 86 13 13 PRO HB2 H 2.2820 0.0000 1 87 13 13 PRO HB3 H 1.8370 0.0000 1 88 13 13 PRO HG2 H 1.9800 0.0000 1 89 13 13 PRO HG3 H 2.0240 0.0000 1 90 13 13 PRO HD2 H 3.8610 0.0000 1 91 13 13 PRO HD3 H 3.6640 0.0000 1 92 14 14 ALA H H 8.3550 0.0000 1 93 14 14 ALA HA H 4.2180 0.0000 1 94 14 14 ALA HB H 1.3270 0.0000 1 95 14 14 ALA N N 124.0980 0.0000 1 96 15 15 HIS H H 8.4400 0.0000 1 97 15 15 HIS HA H 4.6790 0.0000 1 98 15 15 HIS HB2 H 3.2510 0.0000 1 99 15 15 HIS HB3 H 3.1620 0.0000 1 100 15 15 HIS HD1 H 8.5910 0.0000 1 101 15 15 HIS HE1 H 7.2790 0.0000 1 102 15 15 HIS N N 117.2750 0.0000 1 103 16 16 ARG H H 8.3760 0.0000 1 104 16 16 ARG HA H 4.3230 0.0000 1 105 16 16 ARG HB2 H 1.8060 0.0000 1 106 16 16 ARG HB3 H 1.7320 0.0000 1 107 16 16 ARG HG2 H 1.6190 0.0000 1 108 16 16 ARG HG3 H 1.5870 0.0000 1 109 16 16 ARG HD2 H 3.1830 0.0000 1 110 16 16 ARG HD3 H 3.1840 0.0000 1 111 16 16 ARG HE H 7.1960 0.0000 1 112 16 16 ARG N N 122.7200 0.0000 1 113 17 17 ARG H H 8.5050 0.0000 1 114 17 17 ARG HA H 4.3610 0.0000 1 115 17 17 ARG HB2 H 1.8220 0.0000 1 116 17 17 ARG HB3 H 1.7530 0.0000 1 117 17 17 ARG HG2 H 1.6580 0.0000 1 118 17 17 ARG HG3 H 1.5980 0.0000 1 119 17 17 ARG HD2 H 3.1980 0.0000 1 120 17 17 ARG HD3 H 3.1980 0.0000 1 121 17 17 ARG HE H 7.2180 0.0000 1 122 17 17 ARG N N 123.5540 0.0000 1 123 18 18 VAL H H 8.2400 0.0000 1 124 18 18 VAL HA H 4.1170 0.0000 1 125 18 18 VAL HB H 2.0590 0.0000 1 126 18 18 VAL HG1 H 0.9260 0.0000 1 127 18 18 VAL HG2 H 0.9270 0.0000 1 128 18 18 VAL N N 122.1850 0.0000 1 129 19 19 ARG H H 8.4220 0.0000 1 130 19 19 ARG HA H 4.3140 0.0000 1 131 19 19 ARG HB2 H 1.8340 0.0000 1 132 19 19 ARG HB3 H 1.7570 0.0000 1 133 19 19 ARG HG2 H 1.6460 0.0000 1 134 19 19 ARG HG3 H 1.6060 0.0000 1 135 19 19 ARG HD2 H 3.1960 0.0000 1 136 19 19 ARG HD3 H 3.1950 0.0000 1 137 19 19 ARG HE H 7.2080 0.0000 1 138 19 19 ARG N N 124.7170 0.0000 1 139 20 20 GLU H H 8.4850 0.0000 1 140 20 20 GLU HA H 4.3530 0.0000 1 141 20 20 GLU HB2 H 1.9380 0.0000 1 142 20 20 GLU HB3 H 2.0720 0.0000 1 143 20 20 GLU HG2 H 2.3480 0.0000 1 144 20 20 GLU HG3 H 2.3470 0.0000 1 145 20 20 GLU N N 122.7040 0.0000 1 146 21 21 SER H H 8.3610 0.0000 1 147 21 21 SER HA H 4.4000 0.0000 1 148 21 21 SER HB2 H 3.8260 0.0000 1 149 21 21 SER HB3 H 3.8280 0.0000 1 150 21 21 SER N N 116.4430 0.0000 1 151 22 22 PRO HA H 4.4570 0.0000 1 152 22 22 PRO HB2 H 2.3040 0.0000 1 153 22 22 PRO HB3 H 1.9400 0.0000 1 154 22 22 PRO HG2 H 2.0140 0.0000 1 155 22 22 PRO HG3 H 2.0150 0.0000 1 156 22 22 PRO HD2 H 3.8110 0.0000 1 157 22 22 PRO HD3 H 3.7410 0.0000 1 158 23 23 LEU H H 8.2770 0.0000 1 159 23 23 LEU HA H 4.3490 0.0000 1 160 23 23 LEU HB2 H 1.6010 0.0000 1 161 23 23 LEU HB3 H 1.6320 0.0000 1 162 23 23 LEU HG H 1.6370 0.0000 1 163 23 23 LEU HD1 H 0.9240 0.0000 1 164 23 23 LEU HD2 H 0.8760 0.0000 1 165 23 23 LEU N N 121.6570 0.0000 1 166 24 24 SER H H 8.2360 0.0000 1 167 24 24 SER HA H 4.4400 0.0000 1 168 24 24 SER HB2 H 3.9470 0.0000 1 169 24 24 SER HB3 H 3.8700 0.0000 1 170 24 24 SER N N 116.4390 0.0000 1 171 25 25 SER H H 8.3510 0.0000 1 172 25 25 SER HA H 4.4280 0.0000 1 173 25 25 SER HB2 H 3.9510 0.0000 1 174 25 25 SER HB3 H 3.8650 0.0000 1 175 25 25 SER N N 117.4670 0.0000 1 176 26 26 ASP H H 8.3000 0.0000 1 177 26 26 ASP HA H 4.6240 0.0000 1 178 26 26 ASP HB2 H 2.7630 0.0000 1 179 26 26 ASP HB3 H 2.7360 0.0000 1 180 26 26 ASP N N 121.6780 0.0000 1 181 27 27 ALA H H 8.0580 0.0000 1 182 27 27 ALA HA H 4.2370 0.0000 1 183 27 27 ALA HB H 1.3670 0.0000 1 184 27 27 ALA N N 123.8250 0.0000 1 185 28 28 ILE H H 7.8670 0.0000 1 186 28 28 ILE HA H 4.0320 0.0000 1 187 28 28 ILE HB H 1.7760 0.0000 1 188 28 28 ILE HG12 H 1.1130 0.0000 1 189 28 28 ILE HG13 H 1.3500 0.0000 1 190 28 28 ILE HG2 H 0.7620 0.0000 1 191 28 28 ILE HD1 H 0.8060 0.0000 1 192 28 28 ILE N N 118.6450 0.0000 1 193 29 29 PHE H H 8.1400 0.0000 1 194 29 29 PHE HA H 4.6090 0.0000 1 195 29 29 PHE HB2 H 3.1380 0.0000 1 196 29 29 PHE HB3 H 3.0440 0.0000 1 197 29 29 PHE HD1 H 7.2440 0.0000 1 198 29 29 PHE HD2 H 7.2450 0.0000 1 199 29 29 PHE HE1 H 7.3270 0.0000 1 200 29 29 PHE HE2 H 7.3280 0.0000 1 201 29 29 PHE HZ H 7.2740 0.0000 1 202 29 29 PHE N N 123.4110 0.0000 1 203 30 30 LYS H H 8.0870 0.0000 1 204 30 30 LYS HA H 4.2540 0.0000 1 205 30 30 LYS HB2 H 1.7990 0.0000 1 206 30 30 LYS HB3 H 1.7110 0.0000 1 207 30 30 LYS HG2 H 1.4090 0.0000 1 208 30 30 LYS HG3 H 1.3680 0.0000 1 209 30 30 LYS HD2 H 1.6570 0.0000 1 210 30 30 LYS HD3 H 1.6570 0.0000 1 211 30 30 LYS HE2 H 2.9780 0.0000 1 212 30 30 LYS HE3 H 2.9780 0.0000 1 213 30 30 LYS N N 122.9370 0.0000 1 214 31 31 GLN H H 8.2470 0.0000 1 215 31 31 GLN HA H 4.3080 0.0000 1 216 31 31 GLN HB2 H 2.1030 0.0000 1 217 31 31 GLN HB3 H 1.9880 0.0000 1 218 31 31 GLN HG2 H 2.3790 0.0000 1 219 31 31 GLN HG3 H 2.3780 0.0000 1 220 31 31 GLN HE21 H 7.7110 0.0000 1 221 31 31 GLN HE22 H 7.0350 0.0000 1 222 31 31 GLN N N 121.3260 0.0000 1 223 31 31 GLN NE2 N 112.3990 0.0000 1 224 32 32 SER H H 8.2900 0.0000 1 225 32 32 SER HA H 4.4240 0.0000 1 226 32 32 SER HB2 H 3.8430 0.0000 1 227 32 32 SER HB3 H 3.8440 0.0000 1 228 32 32 SER N N 117.3830 0.0000 1 229 33 33 HIS H H 8.0630 0.0000 1 230 33 33 HIS HA H 4.4810 0.0000 1 231 33 33 HIS HB2 H 3.2610 0.0000 1 232 33 33 HIS HB3 H 3.0790 0.0000 1 233 33 33 HIS HD1 H 8.5280 0.0000 1 234 33 33 HIS HE1 H 7.2390 0.0000 1 235 33 33 HIS N N 124.4660 0.0000 1 stop_ save_