data_1516 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-dimensional correlated NMR study of Megasphaera elsdenii flavodoxin in the oxidized state ; _BMRB_accession_number 1516 _BMRB_flat_file_name bmr1516.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Wijmenga Sybren S. . 2 'van Mierlo' Carlo P.M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Wijmenga, Sybren S., van Mierlo, Carlo P.M., "Three-dimensional correlated NMR study of Megasphaera elsdenii flavodoxin in the oxidized state," Eur. J. Biochem. 195, 807-822 (1991). ; _Citation_title ; Three-dimensional correlated NMR study of Megasphaera elsdenii flavodoxin in the oxidized state ; _Citation_status published _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 Wijmenga Sybren S. . 2 'van Mierlo' Carlo P.M. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 195 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 807 _Page_last 822 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_flavodoxin _Saveframe_category molecular_system _Mol_system_name flavodoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label flavodoxin $flavodoxin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_flavodoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common flavodoxin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; MVEIVYWSGTGNTEAMANEI EAAVKAAGADVESVRFEDTN VDDVASKDVILLGCPAMGSE ELEDSVVEPFFTDLAPKLKG KKVGLFGSYGWGSGEWMDAW KQRTEDTGATVIGTAIVNEM PDNAPECKELGEAAAKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLU 4 ILE 5 VAL 6 TYR 7 TRP 8 SER 9 GLY 10 THR 11 GLY 12 ASN 13 THR 14 GLU 15 ALA 16 MET 17 ALA 18 ASN 19 GLU 20 ILE 21 GLU 22 ALA 23 ALA 24 VAL 25 LYS 26 ALA 27 ALA 28 GLY 29 ALA 30 ASP 31 VAL 32 GLU 33 SER 34 VAL 35 ARG 36 PHE 37 GLU 38 ASP 39 THR 40 ASN 41 VAL 42 ASP 43 ASP 44 VAL 45 ALA 46 SER 47 LYS 48 ASP 49 VAL 50 ILE 51 LEU 52 LEU 53 GLY 54 CYS 55 PRO 56 ALA 57 MET 58 GLY 59 SER 60 GLU 61 GLU 62 LEU 63 GLU 64 ASP 65 SER 66 VAL 67 VAL 68 GLU 69 PRO 70 PHE 71 PHE 72 THR 73 ASP 74 LEU 75 ALA 76 PRO 77 LYS 78 LEU 79 LYS 80 GLY 81 LYS 82 LYS 83 VAL 84 GLY 85 LEU 86 PHE 87 GLY 88 SER 89 TYR 90 GLY 91 TRP 92 GLY 93 SER 94 GLY 95 GLU 96 TRP 97 MET 98 ASP 99 ALA 100 TRP 101 LYS 102 GLN 103 ARG 104 THR 105 GLU 106 ASP 107 THR 108 GLY 109 ALA 110 THR 111 VAL 112 ILE 113 GLY 114 THR 115 ALA 116 ILE 117 VAL 118 ASN 119 GLU 120 MET 121 PRO 122 ASP 123 ASN 124 ALA 125 PRO 126 GLU 127 CYS 128 LYS 129 GLU 130 LEU 131 GLY 132 GLU 133 ALA 134 ALA 135 ALA 136 LYS 137 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 1379 flavodoxin 100.00 137 100.00 100.00 7.38e-92 BMRB 376 flavodoxin 100.00 137 100.00 100.00 7.38e-92 PDB 2FZ5 "Solution Structure Of Two-electron Reduced Megasphaera Elsdenii Flavodoxin" 100.00 137 100.00 100.00 7.38e-92 EMBL CCC72557 "flavodoxin [Megasphaera elsdenii DSM 20460]" 100.00 137 100.00 100.00 7.38e-92 EMBL CDF04735 "flavodoxin [Megasphaera elsdenii CAG:570]" 100.00 137 100.00 100.00 7.38e-92 GB ALG41429 "flavodoxin [Megasphaera elsdenii 14-14]" 100.00 137 97.81 97.81 1.39e-89 GB EPP17810 "flavodoxin [Megasphaera sp. BL7]" 100.00 137 98.54 98.54 3.84e-90 GB EPP18060 "flavodoxin [Megasphaera sp. NM10]" 100.00 137 98.54 98.54 3.84e-90 GB KGI90126 "flavodoxin [Megasphaera elsdenii]" 100.00 137 100.00 100.00 7.38e-92 REF WP_014015302 "flavodoxin [Megasphaera elsdenii]" 100.00 137 100.00 100.00 7.38e-92 REF WP_020310631 "MULTISPECIES: flavodoxin [Megasphaera]" 100.00 137 98.54 98.54 3.84e-90 REF WP_054335971 "flavodoxin [Megasphaera elsdenii]" 100.00 137 97.81 97.81 1.39e-89 SP P00321 "RecName: Full=Flavodoxin" 100.00 137 100.00 100.00 7.38e-92 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $flavodoxin . 907 Bacteria . Megasphaera elsdenii 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 $flavodoxin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save_unknown_1 _Saveframe_category NMR_applied_experiment _Experiment_name unknown _Sample_label $sample_one save_ save_NMR_spec_expt_dummy _Saveframe_category NMR_applied_experiment _Experiment_name unknown _BMRB_pulse_sequence_accession_number . _Details 'experiment information not available' save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . na temperature 314 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TSP H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label unknown stop_ loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name flavodoxin _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 . 7 TRP H H 8.33 . 1 2 . 7 TRP HA H 4.45 . 1 3 . 7 TRP HB2 H 3.19 . 2 4 . 7 TRP HB3 H 3.18 . 2 5 . 14 GLU H H 7.2 . 1 6 . 14 GLU HA H 3.25 . 1 7 . 14 GLU HB2 H .5 . 1 8 . 14 GLU HB3 H .5 . 1 9 . 16 MET H H 7.99 . 1 10 . 16 MET HA H 3.77 . 1 11 . 16 MET HB2 H 2.57 . 1 12 . 16 MET HB3 H 2.57 . 1 13 . 16 MET HG2 H 3.02 . 1 14 . 16 MET HG3 H 3.02 . 1 15 . 16 MET HE H 2.13 . 1 16 . 17 ALA H H 8.21 . 1 17 . 17 ALA HA H 3.27 . 1 18 . 17 ALA HB H .91 . 1 19 . 25 LYS H H 8.23 . 1 20 . 25 LYS HA H 4.26 . 1 21 . 25 LYS HB2 H 1.81 . 1 22 . 25 LYS HB3 H 1.81 . 1 23 . 25 LYS HG2 H 1.73 . 2 24 . 25 LYS HG3 H 1.63 . 2 25 . 25 LYS HE2 H 2.94 . 2 26 . 25 LYS HE3 H 2.3 . 2 27 . 35 ARG H H 8.18 . 1 28 . 35 ARG HA H 4.41 . 1 29 . 35 ARG HB2 H 1.45 . 1 30 . 35 ARG HB3 H 1.45 . 1 31 . 36 PHE H H 7.6 . 1 32 . 36 PHE HA H 3.22 . 1 33 . 36 PHE HB2 H 2.51 . 2 34 . 36 PHE HB3 H 2.41 . 2 35 . 36 PHE HD1 H 6.12 . 1 36 . 36 PHE HD2 H 6.12 . 1 37 . 36 PHE HE1 H 7.38 . 1 38 . 36 PHE HE2 H 7.38 . 1 39 . 36 PHE HZ H 7.13 . 1 40 . 37 GLU H H 10.21 . 1 41 . 37 GLU HA H 4.12 . 1 42 . 37 GLU HB2 H 2.18 . 1 43 . 37 GLU HB3 H 2.18 . 1 44 . 37 GLU HG2 H 2.55 . 2 45 . 37 GLU HG3 H 1.8 . 2 46 . 42 ASP H H 8.01 . 1 47 . 42 ASP HA H 4.3 . 1 48 . 42 ASP HB2 H 2.59 . 2 49 . 42 ASP HB3 H 2.54 . 2 50 . 47 LYS H H 7.54 . 1 51 . 47 LYS HA H 4.52 . 1 52 . 68 GLU H H 8.52 . 1 53 . 68 GLU HA H 4.15 . 1 54 . 68 GLU HB2 H 1.95 . 1 55 . 68 GLU HB3 H 1.95 . 1 56 . 68 GLU HG2 H 2.55 . 2 57 . 68 GLU HG3 H 2.4 . 2 58 . 81 LYS H H 8.16 . 1 59 . 81 LYS HA H 4.71 . 1 60 . 81 LYS HB2 H 1.95 . 1 61 . 81 LYS HB3 H 1.95 . 1 62 . 81 LYS HG2 H 1.39 . 1 63 . 81 LYS HG3 H 1.39 . 1 64 . 81 LYS HD2 H 1.66 . 1 65 . 81 LYS HD3 H 1.66 . 1 66 . 102 GLN H H 7.59 . 1 67 . 102 GLN HA H 4.11 . 1 68 . 102 GLN HB2 H 2.22 . 2 69 . 102 GLN HB3 H 1.6 . 2 70 . 102 GLN HG2 H 2.5 . 1 71 . 102 GLN HG3 H 2.5 . 1 72 . 103 ARG H H 8.21 . 1 73 . 103 ARG HA H 4.24 . 1 74 . 103 ARG HB2 H 1.8 . 2 75 . 103 ARG HB3 H 1.73 . 2 76 . 104 THR H H 8.49 . 1 77 . 104 THR HA H 3.98 . 1 78 . 104 THR HB H 4.06 . 1 79 . 104 THR HG1 H 3.68 . 1 80 . 104 THR HG2 H .96 . 1 81 . 109 ALA H H 7.54 . 1 82 . 109 ALA HA H 4.71 . 1 83 . 109 ALA HB H 1.23 . 1 stop_ save_