data_1145 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR studies of the conformations of leghemoglobins from soybean and lupin ; _BMRB_accession_number 1145 _BMRB_flat_file_name bmr1145.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 Narula Surinder S. . 2 Dalvit Claudio . . 3 Appleby Cyril A. . 4 Wright Peter E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 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 ; Narula, Surinder S., Dalvit, Claudio, Appleby, Cyril A., Wright, Peter E., "NMR studies of the conformations of leghemoglobins from soybean and lupin," Eur. J. Biochem. 178, 419-435 (1988). ; _Citation_title 'NMR studies of the conformations of leghemoglobins from soybean and lupin' _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 Narula Surinder S. . 2 Dalvit Claudio . . 3 Appleby Cyril A. . 4 Wright Peter E. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 178 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 419 _Page_last 435 _Year 1988 _Details . save_ ################################## # Molecular system description # ################################## save_system_leghemoglobin_II _Saveframe_category molecular_system _Mol_system_name 'leghemoglobin II' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'leghemoglobin II' $leghemoglobin_II stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_leghemoglobin_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'leghemoglobin II' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; XXXXXXXXXXVXXXXXXFXX XXXXXXHXFFXXVXXXXXXX XXXFXFXXXXXXXXXXXXXX XXHXXXVFXLXXXXXXXXXX XXXXXXXXXXXXLXXVHXXX XVXXXHFXXVXXXIXXXIXX XXXXXWXXXXXXXWXXXXXX XXXXIXXXM ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 X 5 X 6 X 7 X 8 X 9 X 10 X 11 VAL 12 X 13 X 14 X 15 X 16 X 17 X 18 PHE 19 X 20 X 21 X 22 X 23 X 24 X 25 X 26 X 27 HIS 28 X 29 PHE 30 PHE 31 X 32 X 33 VAL 34 X 35 X 36 X 37 X 38 X 39 X 40 X 41 X 42 X 43 X 44 PHE 45 X 46 PHE 47 X 48 X 49 X 50 X 51 X 52 X 53 X 54 X 55 X 56 X 57 X 58 X 59 X 60 X 61 X 62 X 63 HIS 64 X 65 X 66 X 67 VAL 68 PHE 69 X 70 LEU 71 X 72 X 73 X 74 X 75 X 76 X 77 X 78 X 79 X 80 X 81 X 82 X 83 X 84 X 85 X 86 X 87 X 88 X 89 X 90 X 91 X 92 X 93 LEU 94 X 95 X 96 VAL 97 HIS 98 X 99 X 100 X 101 X 102 VAL 103 X 104 X 105 X 106 HIS 107 PHE 108 X 109 X 110 VAL 111 X 112 X 113 X 114 ILE 115 X 116 X 117 X 118 ILE 119 X 120 X 121 X 122 X 123 X 124 X 125 X 126 TRP 127 X 128 X 129 X 130 X 131 X 132 X 133 X 134 TRP 135 X 136 X 137 X 138 X 139 X 140 X 141 X 142 X 143 X 144 X 145 ILE 146 X 147 X 148 X 149 MET stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $leghemoglobin_II lupine 3873 Eukaryota Viridiplantae Lupinus luteus 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 $leghemoglobin_II '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_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one 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 308 . 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_ _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 'leghemoglobin II' _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 . 18 PHE HD1 H 6.24 . 1 2 . 18 PHE HD2 H 6.24 . 1 3 . 18 PHE HE1 H 5.75 . 3 4 . 18 PHE HE2 H 5.79 . 3 5 . 18 PHE HZ H 6.54 . 1 6 . 27 HIS HD2 H 6.85 . 1 7 . 27 HIS HE1 H 7.64 . 1 8 . 29 PHE HD1 H 6.34 . 1 9 . 29 PHE HD2 H 6.34 . 1 10 . 29 PHE HE1 H 5.92 . 1 11 . 29 PHE HE2 H 5.92 . 1 12 . 29 PHE HZ H 5.54 . 1 13 . 30 PHE HD1 H 6.74 . 1 14 . 30 PHE HD2 H 6.74 . 1 15 . 30 PHE HE1 H 6.12 . 1 16 . 30 PHE HE2 H 6.12 . 1 17 . 30 PHE HZ H 6.92 . 1 18 . 33 VAL HA H 2.93 . 1 19 . 33 VAL HB H 1.5 . 1 20 . 33 VAL HG1 H .43 . 1 21 . 33 VAL HG2 H -.41 . 1 22 . 44 PHE HD1 H 6.9 . 1 23 . 44 PHE HD2 H 6.9 . 1 24 . 44 PHE HE1 H 6.01 . 1 25 . 44 PHE HE2 H 6.01 . 1 26 . 44 PHE HZ H 6.08 . 1 27 . 46 PHE HD1 H 6.84 . 1 28 . 46 PHE HD2 H 6.84 . 1 29 . 46 PHE HE1 H 6.34 . 1 30 . 46 PHE HE2 H 6.34 . 1 31 . 46 PHE HZ H 6.58 . 1 32 . 63 HIS HD2 H 7.18 . 1 33 . 63 HIS HE1 H 5.42 . 1 34 . 67 VAL H H 7.56 . 1 35 . 67 VAL HA H 3.61 . 1 36 . 67 VAL HB H 1.2 . 1 37 . 68 PHE HD1 H 6.64 . 1 38 . 68 PHE HD2 H 6.64 . 1 39 . 68 PHE HE1 H 5.85 . 1 40 . 68 PHE HE2 H 5.85 . 1 41 . 70 LEU HG H 2.3 . 1 42 . 70 LEU HD1 H 1.37 . 1 43 . 70 LEU HD2 H 1.59 . 1 44 . 93 LEU HG H 1.43 . 1 45 . 93 LEU HD1 H .41 . 1 46 . 93 LEU HD2 H .61 . 1 47 . 96 VAL HA H 3.29 . 1 48 . 96 VAL HB H 1.01 . 1 49 . 96 VAL HG1 H .05 . 1 50 . 96 VAL HG2 H .86 . 1 51 . 97 HIS HD2 H .53 . 1 52 . 97 HIS HE1 H 1.44 . 1 53 . 102 VAL HB H 1.19 . 1 54 . 102 VAL HG1 H .5 . 1 55 . 102 VAL HG2 H .55 . 1 56 . 106 HIS HB2 H 4.13 . 1 57 . 106 HIS HB3 H 4.13 . 1 58 . 106 HIS HD2 H 7.14 . 1 59 . 106 HIS HE1 H 7.95 . 1 60 . 107 PHE HD1 H 8.14 . 1 61 . 107 PHE HD2 H 8.14 . 1 62 . 107 PHE HE1 H 7.09 . 1 63 . 107 PHE HE2 H 7.09 . 1 64 . 107 PHE HZ H 6.46 . 1 65 . 110 VAL HA H 3.18 . 1 66 . 110 VAL HB H 2.51 . 1 67 . 110 VAL HG1 H .22 . 1 68 . 110 VAL HG2 H .39 . 1 69 . 126 TRP HE3 H 7.38 . 1 70 . 126 TRP HZ2 H 7.37 . 1 71 . 126 TRP HZ3 H 6.99 . 1 72 . 126 TRP HH2 H 7.23 . 1 73 . 134 TRP HD1 H 7.38 . 1 74 . 134 TRP HE1 H 10.24 . 1 75 . 134 TRP HE3 H 7.44 . 1 76 . 134 TRP HZ2 H 7.69 . 1 77 . 134 TRP HZ3 H 6.91 . 1 78 . 134 TRP HH2 H 7.18 . 1 79 . 145 ILE HA H 3.04 . 1 80 . 145 ILE HB H 1.42 . 1 81 . 145 ILE HG12 H .47 . 2 82 . 145 ILE HG13 H 1.5 . 2 83 . 145 ILE HG2 H -.33 . 1 84 . 145 ILE HD1 H .27 . 1 85 . 149 MET HE H 1.59 . 1 stop_ save_