data_180
#######################
# 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 180
_BMRB_flat_file_name bmr180.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" 99
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_I
_Saveframe_category molecular_system
_Mol_system_name 'leghemoglobin I'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'leghemoglobin I' $leghemoglobin_I
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic ?
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_leghemoglobin_I
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'leghemoglobin I'
_Molecular_mass .
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 149
_Mol_residue_sequence
;
XXLXXXXXXXVXXXFXXFXX
XIXXXXHXFFXXVXXXXXXX
XXXFXFXXXXXXXXXXXXXX
XXHXXXVFXLXXXXXXXXXX
XXXXXXXXXXXXLXXVHXXX
XVXXXHFXXVXXXIXXXIXX
XXXXXWXXXXXXXWXXXXXX
XXXXIXXXM
;
loop_
_Residue_seq_code
_Residue_label
1 X 2 X 3 LEU 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 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_I soybean 3847 Eukaryota Viridiplantae Glycine max
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_I '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 5.2 . na
temperature 298 . 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 I'
_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 . 11 VAL HB H 1.89 . 1
2 . 11 VAL HG1 H .11 . 1
3 . 11 VAL HG2 H .28 . 1
4 . 18 PHE HD1 H 6.39 . 1
5 . 18 PHE HD2 H 6.39 . 1
6 . 18 PHE HE1 H 5.83 . 3
7 . 18 PHE HE2 H 5.71 . 3
8 . 18 PHE HZ H 6.53 . 1
9 . 29 PHE HD1 H 6.32 . 1
10 . 29 PHE HD2 H 6.32 . 1
11 . 29 PHE HE1 H 5.92 . 1
12 . 29 PHE HE2 H 5.92 . 1
13 . 29 PHE HZ H 5.56 . 1
14 . 30 PHE HD1 H 6.71 . 1
15 . 30 PHE HD2 H 6.71 . 1
16 . 30 PHE HE1 H 6.11 . 1
17 . 30 PHE HE2 H 6.11 . 1
18 . 30 PHE HZ H 6.89 . 1
19 . 33 VAL HA H 2.91 . 1
20 . 33 VAL HB H 1.47 . 1
21 . 33 VAL HG1 H .4 . 1
22 . 33 VAL HG2 H -.46 . 1
23 . 44 PHE HD1 H 6.91 . 1
24 . 44 PHE HD2 H 6.91 . 1
25 . 44 PHE HE1 H 6.04 . 1
26 . 44 PHE HE2 H 6.04 . 1
27 . 44 PHE HZ H 6.1 . 1
28 . 46 PHE HD1 H 6.83 . 1
29 . 46 PHE HD2 H 6.83 . 1
30 . 46 PHE HE1 H 6.28 . 1
31 . 46 PHE HE2 H 6.28 . 1
32 . 46 PHE HZ H 6.6 . 1
33 . 63 HIS HD2 H 7.23 . 1
34 . 63 HIS HE1 H 5.77 . 1
35 . 67 VAL H H 7.58 . 1
36 . 67 VAL HA H 3.53 . 1
37 . 67 VAL HB H 1.17 . 1
38 . 67 VAL HG1 H -1.5 . 1
39 . 67 VAL HG2 H -.59 . 1
40 . 68 PHE HD1 H 6.52 . 1
41 . 68 PHE HD2 H 6.52 . 1
42 . 68 PHE HE1 H 5.6 . 1
43 . 68 PHE HE2 H 5.6 . 1
44 . 68 PHE HZ H 6.45 . 1
45 . 70 LEU HG H 2.28 . 1
46 . 70 LEU HD1 H 1.35 . 1
47 . 70 LEU HD2 H 1.55 . 1
48 . 93 LEU HG H 1.4 . 1
49 . 93 LEU HD1 H .38 . 1
50 . 93 LEU HD2 H .57 . 1
51 . 96 VAL HA H 3.28 . 1
52 . 96 VAL HB H .98 . 1
53 . 96 VAL HG1 H .01 . 1
54 . 96 VAL HG2 H .84 . 1
55 . 97 HIS HD1 H 9.29 . 1
56 . 97 HIS HD2 H .48 . 1
57 . 97 HIS HE1 H 1.39 . 1
58 . 102 VAL HB H 1.16 . 1
59 . 102 VAL HG1 H .48 . 1
60 . 102 VAL HG2 H .51 . 1
61 . 106 HIS HB2 H 4.13 . 1
62 . 106 HIS HB3 H 4.13 . 1
63 . 106 HIS HD2 H 7.14 . 1
64 . 106 HIS HE1 H 7.95 . 1
65 . 107 PHE HD1 H 8.13 . 1
66 . 107 PHE HD2 H 8.13 . 1
67 . 107 PHE HE1 H 7.07 . 1
68 . 107 PHE HE2 H 7.07 . 1
69 . 107 PHE HZ H 6.43 . 1
70 . 110 VAL HA H 3.16 . 1
71 . 110 VAL HB H 2.51 . 1
72 . 110 VAL HG1 H .2 . 1
73 . 110 VAL HG2 H .38 . 1
74 . 114 ILE HA H 3.41 . 1
75 . 114 ILE HB H 1.69 . 1
76 . 114 ILE HG12 H .45 . 2
77 . 114 ILE HG13 H 1.31 . 2
78 . 114 ILE HG2 H .2 . 1
79 . 114 ILE HD1 H .18 . 1
80 . 118 ILE HG12 H .37 . 2
81 . 118 ILE HG13 H 1.14 . 2
82 . 118 ILE HD1 H .08 . 1
83 . 126 TRP HE3 H 7.38 . 1
84 . 126 TRP HZ2 H 7.36 . 1
85 . 126 TRP HZ3 H 6.99 . 1
86 . 126 TRP HH2 H 7.22 . 1
87 . 134 TRP HD1 H 7.36 . 1
88 . 134 TRP HE1 H 10.25 . 1
89 . 134 TRP HE3 H 7.42 . 1
90 . 134 TRP HZ2 H 7.7 . 1
91 . 134 TRP HZ3 H 6.89 . 1
92 . 134 TRP HH2 H 7.17 . 1
93 . 145 ILE HA H 3 . 1
94 . 145 ILE HB H 1.38 . 1
95 . 145 ILE HG12 H .41 . 2
96 . 145 ILE HG13 H 1.47 . 2
97 . 145 ILE HG2 H -.42 . 1
98 . 145 ILE HD1 H .2 . 1
99 . 149 MET HE H 1.59 . 1
stop_
save_