data_182 ####################### # 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 182 _BMRB_flat_file_name bmr182.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" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-10 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 _Saveframe_category molecular_system _Mol_system_name leghemoglobin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label leghemoglobin $leghemoglobin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_leghemoglobin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common leghemoglobin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; XXFXXXXXXXVXXXFXXFXX XIXXYXXXFYXXIXXXXXXX XXXFXFLXXXXXXXXXXLXX HXXXLFXLXXXXXXXXXXXX XXXXXXXLXXVHXXXXVXXX XFXXVXXXLXXXIXXXXXXX WXXXXXXXWXXXXXXXXXXI ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 PHE 4 X 5 X 6 X 7 X 8 X 9 X 10 X 11 VAL 12 X 13 X 14 X 15 PHE 16 X 17 X 18 PHE 19 X 20 X 21 X 22 ILE 23 X 24 X 25 TYR 26 X 27 X 28 X 29 PHE 30 TYR 31 X 32 X 33 ILE 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 LEU 48 X 49 X 50 X 51 X 52 X 53 X 54 X 55 X 56 X 57 X 58 LEU 59 X 60 X 61 HIS 62 X 63 X 64 X 65 LEU 66 PHE 67 X 68 LEU 69 X 70 X 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 LEU 89 X 90 X 91 VAL 92 HIS 93 X 94 X 95 X 96 X 97 VAL 98 X 99 X 100 X 101 X 102 PHE 103 X 104 X 105 VAL 106 X 107 X 108 X 109 LEU 110 X 111 X 112 X 113 ILE 114 X 115 X 116 X 117 X 118 X 119 X 120 X 121 TRP 122 X 123 X 124 X 125 X 126 X 127 X 128 X 129 TRP 130 X 131 X 132 X 133 X 134 X 135 X 136 X 137 X 138 X 139 X 140 ILE stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2005-12-09 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $leghemoglobin soybean 3847 Eukaryota Viridiplantae Glycine max generic 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 '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 _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 . 3 PHE HD1 H 6.99 . 1 2 . 3 PHE HD2 H 6.99 . 1 3 . 3 PHE HE1 H 7.26 . 1 4 . 3 PHE HE2 H 7.26 . 1 5 . 3 PHE HZ H 6.91 . 1 6 . 11 VAL HA H 3.2 . 1 7 . 11 VAL HB H 1.87 . 1 8 . 11 VAL HG1 H -.21 . 1 9 . 11 VAL HG2 H .14 . 1 10 . 15 PHE HD1 H 7.51 . 1 11 . 15 PHE HD2 H 7.51 . 1 12 . 15 PHE HE1 H 7.6 . 1 13 . 15 PHE HE2 H 7.6 . 1 14 . 15 PHE HZ H 7.49 . 1 15 . 18 PHE HD1 H 6.45 . 1 16 . 18 PHE HD2 H 6.45 . 1 17 . 18 PHE HE1 H 6.35 . 1 18 . 18 PHE HE2 H 6.35 . 1 19 . 18 PHE HZ H 6.07 . 1 20 . 22 ILE HA H 2.98 . 1 21 . 22 ILE HB H 1.72 . 1 22 . 22 ILE HG12 H 1.38 . 2 23 . 22 ILE HG13 H .04 . 2 24 . 22 ILE HG2 H .65 . 1 25 . 22 ILE HD1 H .64 . 1 26 . 29 PHE HD1 H 5.97 . 1 27 . 29 PHE HD2 H 5.97 . 1 28 . 29 PHE HE1 H 6.25 . 1 29 . 29 PHE HE2 H 6.25 . 1 30 . 29 PHE HZ H 5.92 . 1 31 . 30 TYR HD1 H 6.4 . 1 32 . 30 TYR HD2 H 6.4 . 1 33 . 30 TYR HE1 H 6.03 . 1 34 . 30 TYR HE2 H 6.03 . 1 35 . 33 ILE HA H 3.13 . 1 36 . 33 ILE HB H 1.34 . 1 37 . 33 ILE HG12 H .09 . 2 38 . 33 ILE HG13 H .96 . 2 39 . 33 ILE HG2 H .41 . 1 40 . 33 ILE HD1 H -.76 . 1 41 . 44 PHE HD1 H 6.68 . 1 42 . 44 PHE HD2 H 6.68 . 1 43 . 44 PHE HE1 H 5.4 . 1 44 . 44 PHE HE2 H 5.4 . 1 45 . 44 PHE HZ H 5.16 . 1 46 . 46 PHE HD1 H 6.78 . 1 47 . 46 PHE HD2 H 6.78 . 1 48 . 46 PHE HE1 H 6.26 . 1 49 . 46 PHE HE2 H 6.26 . 1 50 . 46 PHE HZ H 6.01 . 1 51 . 47 LEU HB2 H 1.52 . 1 52 . 47 LEU HG H .78 . 1 53 . 47 LEU HD1 H .3 . 1 54 . 47 LEU HD2 H .4 . 1 55 . 58 LEU HG H 1.09 . 1 56 . 58 LEU HD1 H .67 . 1 57 . 58 LEU HD2 H .75 . 1 58 . 61 HIS HD2 H 7.15 . 1 59 . 61 HIS HE1 H 5.25 . 1 60 . 65 LEU H H 8.41 . 1 61 . 65 LEU HA H 3.54 . 1 62 . 65 LEU HB2 H .93 . 1 63 . 65 LEU HB3 H .93 . 1 64 . 65 LEU HD1 H -1.74 . 1 65 . 66 PHE HD1 H 6.56 . 1 66 . 66 PHE HD2 H 6.56 . 1 67 . 66 PHE HE1 H 5.47 . 1 68 . 66 PHE HE2 H 5.47 . 1 69 . 66 PHE HZ H 6.22 . 1 70 . 68 LEU HG H 2.24 . 1 71 . 68 LEU HD1 H 1.35 . 1 72 . 68 LEU HD2 H 1.63 . 1 73 . 88 LEU HG H .89 . 1 74 . 88 LEU HD1 H .63 . 1 75 . 88 LEU HD2 H .81 . 1 76 . 91 VAL HA H 3.27 . 1 77 . 91 VAL HB H 1.05 . 1 78 . 91 VAL HG1 H -.57 . 1 79 . 91 VAL HG2 H .72 . 1 80 . 92 HIS HD2 H .6 . 1 81 . 92 HIS HE1 H 1.32 . 1 82 . 97 VAL HA H 4.34 . 1 83 . 97 VAL HB H 1.55 . 1 84 . 97 VAL HG1 H .34 . 1 85 . 97 VAL HG2 H .51 . 1 86 . 102 PHE HD1 H 8.05 . 1 87 . 102 PHE HD2 H 8.05 . 1 88 . 102 PHE HE1 H 7.14 . 1 89 . 102 PHE HE2 H 7.14 . 1 90 . 102 PHE HZ H 6.28 . 1 91 . 105 VAL HA H 3.16 . 1 92 . 105 VAL HB H 2.62 . 1 93 . 105 VAL HG1 H .43 . 1 94 . 105 VAL HG2 H .54 . 1 95 . 109 LEU HB2 H 1.82 . 1 96 . 109 LEU HG H .87 . 1 97 . 109 LEU HD1 H -.04 . 1 98 . 109 LEU HD2 H .57 . 1 99 . 113 ILE HA H 3.42 . 1 100 . 113 ILE HB H 1.85 . 1 101 . 113 ILE HG12 H 1.15 . 2 102 . 113 ILE HG13 H .43 . 2 103 . 113 ILE HG2 H .86 . 1 104 . 113 ILE HD1 H -.12 . 1 105 . 121 TRP HD1 H 7.13 . 1 106 . 121 TRP HE1 H 10.29 . 1 107 . 121 TRP HE3 H 7.33 . 1 108 . 121 TRP HZ2 H 7.54 . 1 109 . 121 TRP HZ3 H 6.81 . 1 110 . 121 TRP HH2 H 7.16 . 1 111 . 129 TRP HD1 H 7.38 . 1 112 . 129 TRP HE1 H 10.62 . 1 113 . 129 TRP HE3 H 7.54 . 1 114 . 129 TRP HZ2 H 7.78 . 1 115 . 129 TRP HZ3 H 6.83 . 1 116 . 129 TRP HH2 H 6.98 . 1 117 . 140 ILE HA H 2.94 . 1 118 . 140 ILE HB H 1.38 . 1 119 . 140 ILE HG12 H .04 . 2 120 . 140 ILE HG13 H 1.4 . 2 121 . 140 ILE HG2 H -.36 . 1 122 . 140 ILE HD1 H -.29 . 1 stop_ save_