data_6139
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure of Ole e 6, an allergen from olive tree pollen
;
_BMRB_accession_number 6139
_BMRB_flat_file_name bmr6139.str
_Entry_type original
_Submission_date 2004-03-11
_Accession_date 2004-03-11
_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 Trevino Miguel A. .
2 Garcia-Mayoral 'M Flor' . .
3 Barral Patricia . .
4 Villalba Mayte . .
5 Rico Manuel . .
6 Santoro Jorge . .
7 Rodriguez Rosalia . .
8 Bruix Marta . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 554
"15N chemical shifts" 52
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2004-08-05 original BMRB .
stop_
_Original_release_date 2004-03-11
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
NMR Solution Structure of Ole e 6, a major allergen from olive tree pollen
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15247256
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Trevino Miguel A. .
2 Garcia-Mayoral 'M. Flor' . .
3 Barral Patricia . .
4 Villalba Mayte . .
5 Santoro Jorge . .
6 Rico Manuel . .
7 Rodriguez Rosalia . .
8 Bruix Marta . .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year 2004
_Details .
loop_
_Keyword
'allergy pollinosis olive'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_ole_e_6
_Saveframe_category molecular_system
_Mol_system_name 'Oela europea pollen allergen ole e 6'
_Abbreviation_common 'ole e 6'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'ole e 6' $ole_e_6
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_ole_e_6
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Olea europea pollen allergen ole e 6'
_Abbreviation_common 'ole e 6'
_Molecular_mass 5810
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 50
_Mol_residue_sequence
;
DEAQFKECYDTCHKECSDKG
NGFTFCEMKCDTDCSVKDVK
EKLENYKPKN
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 ASP 2 2 GLU 3 3 ALA 4 4 GLN 5 5 PHE
6 6 LYS 7 7 GLU 8 8 CYS 9 9 TYR 10 10 ASP
11 11 THR 12 12 CYS 13 13 HIS 14 14 LYS 15 15 GLU
16 16 CYS 17 17 SER 18 18 ASP 19 19 LYS 20 20 GLY
21 21 ASN 22 22 GLY 23 23 PHE 24 24 THR 25 25 PHE
26 26 CYS 27 27 GLU 28 28 MET 29 29 LYS 30 30 CYS
31 31 ASP 32 32 THR 33 33 ASP 34 34 CYS 35 35 SER
36 36 VAL 37 37 LYS 38 38 ASP 39 39 VAL 40 40 LYS
41 41 GLU 42 42 LYS 43 43 LEU 44 44 GLU 45 45 ASN
46 46 TYR 47 47 LYS 48 48 PRO 49 49 LYS 50 50 ASN
stop_
_Sequence_homology_query_date 2008-08-19
_Sequence_homology_query_revised_last_date 2008-08-19
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
PDB 1SS3 'Solution Structure Of Ole E 6, An Allergen From Olive Tree Pollen' 100.00 50 100.00 100.00 3.50e-20
GenBank AAB66909 'pollen allergen [Olea europaea]' 100.00 50 100.00 100.00 3.50e-20
GenBank AAO33896 'Ole e 6 allergen [Olea europaea var. sylvestris]' 76.00 38 100.00 100.00 3.14e-13
GenBank AAO34670 'pollen allergen Ole e 6 [Olea europaea]' 86.00 43 100.00 100.00 2.89e-16
SWISS-PROT O24172 'Pollen allergen Ole e 6' 100.00 50 100.00 100.00 3.50e-20
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Tissue
$ole_e_6 'olive tree' 4146 Eukaryota Viridiplantae Olea europea pollen
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$ole_e_6 'recombinant technology' 'P. pastoris' Pichia pastoris GS115 plasmid pPIC9
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$ole_e_6 . mM 0.6 1.0 .
H2O 95 % . . .
D2O 5 % . . .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$ole_e_6 . mM 0.6 1.0 .
D2O 100 % . . .
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$ole_e_6 . mM 0.6 1.0 [U-15N]
H2O 95 % . . .
D2O 5 % . . .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version .
loop_
_Task
'raw spectral data proccesing'
stop_
_Details .
save_
save_ANSIG
_Saveframe_category software
_Name ANSIG
_Version 3.3
loop_
_Task
'crosspeak area calculations'
'peak assigments'
'peak picking'
stop_
_Details .
save_
save_CALIBA
_Saveframe_category software
_Name CALIBA
_Version .
loop_
_Task
'upper limits calculations'
stop_
_Details .
save_
save_DYANA
_Saveframe_category software
_Name DYANA
_Version 1.5
loop_
_Task
'structures calculations'
stop_
_Details .
save_
save_GLOMSA
_Saveframe_category software
_Name GLOMSA
_Version .
loop_
_Task
'stereospecific assigments'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_1H-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-COSY
_Sample_label .
save_
save_1H-TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-TOCSY
_Sample_label .
save_
save_1H-NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-NOESY
_Sample_label .
save_
save_1H-15N-HSQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-15N-HSQC
_Sample_label .
save_
save_1H-15N-NOESY-HSQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-15N-NOESY-HSQC
_Sample_label .
save_
#######################
# Sample conditions #
#######################
save_cond_pH6_H2O
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.0 0.1 pH
temperature 308 0.1 K
stop_
save_
save_cond_pH6_D2O
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.0 0.1 pH
temperature 308 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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 0.0 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
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_cs_olee6_H2O
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
1H-COSY
1H-TOCSY
1H-NOESY
1H-15N-HSQC
1H-15N-NOESY-HSQC
stop_
_Sample_conditions_label $cond_pH6_H2O
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'ole e 6'
_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 ASP HA H 4.297 0.003 1
2 1 1 ASP HB2 H 2.945 0.003 2
3 1 1 ASP HB3 H 3.030 0.006 2
4 2 2 GLU H H 9.081 0.000 1
5 2 2 GLU HA H 4.290 0.003 1
6 2 2 GLU HB2 H 2.069 0.007 2
7 2 2 GLU HB3 H 2.128 0.002 2
8 2 2 GLU HG2 H 2.365 0.006 1
9 2 2 GLU HG3 H 2.365 0.006 1
10 2 2 GLU N N 121.70 0.00 1
11 3 3 ALA H H 8.356 0.003 1
12 3 3 ALA HA H 4.239 0.003 1
13 3 3 ALA HB H 1.498 0.003 1
14 3 3 ALA N N 123.53 0.00 1
15 4 4 GLN H H 8.319 0.003 1
16 4 4 GLN HA H 4.234 0.006 1
17 4 4 GLN HB2 H 2.191 0.004 1
18 4 4 GLN HB3 H 2.191 0.004 1
19 4 4 GLN HG2 H 2.436 0.003 2
20 4 4 GLN HG3 H 2.552 0.003 2
21 4 4 GLN HE21 H 7.629 0.003 1
22 4 4 GLN HE22 H 6.908 0.003 1
23 4 4 GLN N N 118.91 0.00 1
24 4 4 GLN NE2 N 112.47 0.00 1
25 5 5 PHE H H 8.369 0.004 1
26 5 5 PHE HA H 4.368 0.002 1
27 5 5 PHE HB2 H 3.274 0.002 1
28 5 5 PHE HB3 H 3.172 0.003 1
29 5 5 PHE HD1 H 7.195 0.001 1
30 5 5 PHE HD2 H 7.195 0.001 1
31 5 5 PHE HE1 H 7.198 0.003 1
32 5 5 PHE HE2 H 7.198 0.003 1
33 5 5 PHE HZ H 7.384 0.001 1
34 5 5 PHE N N 121.74 0.00 1
35 6 6 LYS H H 8.393 0.004 1
36 6 6 LYS HA H 3.937 0.003 1
37 6 6 LYS HB2 H 1.981 0.004 1
38 6 6 LYS HB3 H 1.981 0.004 1
39 6 6 LYS HG2 H 1.493 0.005 2
40 6 6 LYS HG3 H 1.626 0.011 2
41 6 6 LYS HD2 H 1.799 0.000 1
42 6 6 LYS HD3 H 1.799 0.000 1
43 6 6 LYS HE2 H 3.037 0.003 1
44 6 6 LYS HE3 H 3.037 0.003 1
45 6 6 LYS HZ H 7.75 0.080 1
46 6 6 LYS N N 119.90 0.00 1
47 7 7 GLU H H 7.872 0.001 1
48 7 7 GLU HA H 4.208 0.006 1
49 7 7 GLU HB2 H 2.109 0.006 1
50 7 7 GLU HB3 H 2.109 0.006 1
51 7 7 GLU HG2 H 2.394 0.004 2
52 7 7 GLU HG3 H 2.434 0.000 2
53 7 7 GLU N N 118.05 0.00 1
54 8 8 CYS H H 7.934 0.001 1
55 8 8 CYS HA H 4.119 0.005 1
56 8 8 CYS HB2 H 3.076 0.006 2
57 8 8 CYS HB3 H 3.363 0.002 2
58 8 8 CYS N N 119.73 0.00 1
59 9 9 TYR H H 9.260 0.003 1
60 9 9 TYR HA H 3.571 0.005 1
61 9 9 TYR HB2 H 2.205 0.002 2
62 9 9 TYR HB3 H 2.834 0.003 2
63 9 9 TYR HD1 H 6.942 0.002 1
64 9 9 TYR HD2 H 6.942 0.002 1
65 9 9 TYR HE1 H 6.871 0.002 1
66 9 9 TYR HE2 H 6.871 0.002 1
67 9 9 TYR N N 124.06 0.00 1
68 10 10 ASP H H 9.037 0.002 1
69 10 10 ASP HA H 4.408 0.002 1
70 10 10 ASP HB2 H 2.681 0.006 2
71 10 10 ASP HB3 H 2.859 0.004 2
72 10 10 ASP N N 120.62 0.00 1
73 11 11 THR H H 7.838 0.001 1
74 11 11 THR HA H 3.990 0.003 1
75 11 11 THR HB H 4.241 0.005 1
76 11 11 THR HG2 H 1.283 0.002 1
77 11 11 THR N N 116.97 0.00 1
78 12 12 CYS H H 8.439 0.002 1
79 12 12 CYS HA H 4.211 0.003 1
80 12 12 CYS HB2 H 3.121 0.006 1
81 12 12 CYS HB3 H 3.121 0.006 1
82 12 12 CYS N N 122.59 0.00 1
83 13 13 HIS H H 9.483 0.002 1
84 13 13 HIS HA H 3.585 0.003 1
85 13 13 HIS HB2 H 2.519 0.002 1
86 13 13 HIS HB3 H 2.908 0.003 1
87 13 13 HIS HD2 H 6.250 0.002 1
88 13 13 HIS HE1 H 7.994 0.004 1
89 13 13 HIS N N 123.92 0.00 1
90 14 14 LYS H H 7.909 0.003 1
91 14 14 LYS HA H 4.220 0.004 1
92 14 14 LYS HB2 H 2.044 0.005 1
93 14 14 LYS HB3 H 2.044 0.005 1
94 14 14 LYS HG2 H 1.504 0.002 2
95 14 14 LYS HG3 H 1.576 0.002 2
96 14 14 LYS HD2 H 1.677 0.003 2
97 14 14 LYS HD3 H 1.798 0.003 2
98 14 14 LYS HE2 H 3.046 0.006 1
99 14 14 LYS HE3 H 3.046 0.006 1
100 14 14 LYS HZ H 7.754 0.005 1
101 14 14 LYS N N 122.69 0.00 1
102 15 15 GLU H H 7.758 0.002 1
103 15 15 GLU HA H 4.078 0.002 1
104 15 15 GLU HB2 H 2.053 0.003 2
105 15 15 GLU HB3 H 2.106 0.005 2
106 15 15 GLU HG2 H 2.230 0.004 2
107 15 15 GLU HG3 H 2.450 0.005 2
108 15 15 GLU N N 119.08 0.00 1
109 16 16 CYS H H 8.281 0.002 1
110 16 16 CYS HA H 4.271 0.004 1
111 16 16 CYS HB2 H 3.246 0.002 1
112 16 16 CYS HB3 H 3.055 0.001 1
113 16 16 CYS N N 117.93 0.00 1
114 17 17 SER H H 8.732 0.002 1
115 17 17 SER HA H 4.356 0.003 1
116 17 17 SER HB2 H 3.972 0.004 2
117 17 17 SER HB3 H 4.151 0.003 2
118 17 17 SER N N 118.77 0.00 1
119 18 18 ASP H H 8.847 0.001 1
120 18 18 ASP HA H 4.508 0.001 1
121 18 18 ASP HB2 H 2.706 0.003 1
122 18 18 ASP HB3 H 2.958 0.005 1
123 18 18 ASP N N 125.58 0.00 1
124 19 19 LYS H H 7.313 0.002 1
125 19 19 LYS HA H 4.317 0.007 1
126 19 19 LYS HB2 H 1.835 0.003 1
127 19 19 LYS HB3 H 2.101 0.004 1
128 19 19 LYS HG2 H 1.545 0.004 2
129 19 19 LYS HG3 H 1.675 0.002 2
130 19 19 LYS HD2 H 1.663 0.000 1
131 19 19 LYS HD3 H 1.663 0.000 1
132 19 19 LYS HE2 H 2.990 0.006 1
133 19 19 LYS HE3 H 2.990 0.006 1
134 19 19 LYS HZ H 7.75 0.080 1
135 19 19 LYS N N 117.03 0.00 1
136 20 20 GLY H H 8.046 0.004 1
137 20 20 GLY HA2 H 3.815 0.002 1
138 20 20 GLY HA3 H 4.214 0.002 1
139 20 20 GLY N N 106.40 0.00 1
140 21 21 ASN H H 7.020 0.005 1
141 21 21 ASN HA H 4.575 0.000 1
142 21 21 ASN HB2 H 2.409 0.003 2
143 21 21 ASN HB3 H 2.772 0.003 2
144 21 21 ASN HD21 H 7.321 0.002 1
145 21 21 ASN HD22 H 7.260 0.005 1
146 21 21 ASN N N 116.31 0.00 1
147 21 21 ASN ND2 N 116.42 0.00 1
148 22 22 GLY H H 8.784 0.002 1
149 22 22 GLY HA2 H 4.101 0.002 1
150 22 22 GLY HA3 H 4.101 0.002 1
151 22 22 GLY N N 108.31 0.00 1
152 23 23 PHE H H 8.505 0.002 1
153 23 23 PHE HA H 4.202 0.003 1
154 23 23 PHE HB2 H 3.242 0.002 2
155 23 23 PHE HB3 H 3.339 0.001 2
156 23 23 PHE HD1 H 7.369 0.003 4
157 23 23 PHE HD2 H 7.369 0.003 4
158 23 23 PHE HE1 H 7.369 0.003 4
159 23 23 PHE HE2 H 7.369 0.003 4
160 23 23 PHE HZ H 7.369 0.003 4
161 23 23 PHE N N 121.11 0.00 1
162 24 24 THR H H 8.552 0.002 1
163 24 24 THR HA H 4.145 0.002 1
164 24 24 THR HB H 4.225 0.005 1
165 24 24 THR HG2 H 1.409 0.003 1
166 24 24 THR N N 115.01 0.00 1
167 25 25 PHE H H 8.032 0.002 1
168 25 25 PHE HA H 4.131 0.003 1
169 25 25 PHE HB2 H 3.183 0.004 1
170 25 25 PHE HB3 H 3.113 0.004 1
171 25 25 PHE HD1 H 7.053 0.002 1
172 25 25 PHE HD2 H 7.053 0.002 1
173 25 25 PHE HE1 H 7.272 0.003 4
174 25 25 PHE HE2 H 7.272 0.003 4
175 25 25 PHE HZ H 7.272 0.003 4
176 25 25 PHE N N 123.60 0.00 1
177 26 26 CYS H H 8.379 0.002 1
178 26 26 CYS HA H 4.301 0.004 1
179 26 26 CYS HB2 H 2.450 0.005 1
180 26 26 CYS HB3 H 2.330 0.005 1
181 26 26 CYS N N 117.37 0.00 1
182 27 27 GLU H H 8.611 0.002 1
183 27 27 GLU HA H 4.327 0.004 1
184 27 27 GLU HB2 H 2.088 0.006 2
185 27 27 GLU HB3 H 2.129 0.004 2
186 27 27 GLU HG2 H 2.493 0.005 1
187 27 27 GLU HG3 H 2.493 0.005 1
188 27 27 GLU N N 123.33 0.00 1
189 28 28 MET H H 7.617 0.001 1
190 28 28 MET HA H 4.241 0.001 1
191 28 28 MET HB2 H 2.077 0.004 1
192 28 28 MET HB3 H 2.077 0.004 1
193 28 28 MET HG2 H 2.735 0.006 1
194 28 28 MET HG3 H 2.735 0.006 1
195 28 28 MET HE H 2.050 0.009 1
196 28 28 MET N N 117.42 0.00 1
197 29 29 LYS H H 8.283 0.002 1
198 29 29 LYS HA H 3.800 0.002 1
199 29 29 LYS HB2 H 1.311 0.002 2
200 29 29 LYS HB3 H 1.544 0.002 2
201 29 29 LYS HG2 H 1.095 0.006 2
202 29 29 LYS HG3 H 1.411 0.002 2
203 29 29 LYS HD2 H 1.634 0.004 1
204 29 29 LYS HD3 H 1.634 0.004 1
205 29 29 LYS HE2 H 2.958 0.002 2
206 29 29 LYS HE3 H 3.035 0.007 2
207 29 29 LYS HZ H 7.75 0.080 1
208 29 29 LYS N N 121.08 0.00 1
209 30 30 CYS H H 8.338 0.002 1
210 30 30 CYS HA H 4.549 0.002 1
211 30 30 CYS HB2 H 2.671 0.004 1
212 30 30 CYS HB3 H 2.515 0.003 1
213 30 30 CYS N N 116.30 0.00 1
214 31 31 ASP H H 8.575 0.001 1
215 31 31 ASP HA H 4.775 0.002 1
216 31 31 ASP HB2 H 3.099 0.005 1
217 31 31 ASP HB3 H 2.858 0.004 1
218 31 31 ASP N N 122.61 0.00 1
219 32 32 THR H H 7.652 0.001 1
220 32 32 THR HA H 4.037 0.004 1
221 32 32 THR HB H 4.381 0.004 1
222 32 32 THR HG2 H 1.287 0.002 1
223 32 32 THR N N 115.72 0.00 1
224 33 33 ASP H H 9.078 0.003 1
225 33 33 ASP HA H 4.372 0.004 1
226 33 33 ASP HB2 H 2.610 0.007 2
227 33 33 ASP HB3 H 2.795 0.004 2
228 33 33 ASP N N 122.18 0.00 1
229 34 34 CYS H H 7.946 0.004 1
230 34 34 CYS HA H 4.831 0.004 1
231 34 34 CYS HB2 H 2.964 0.003 1
232 34 34 CYS HB3 H 2.964 0.003 1
233 34 34 CYS N N 114.07 0.00 1
234 35 35 SER H H 7.889 0.002 1
235 35 35 SER HA H 4.634 0.000 1
236 35 35 SER HB2 H 4.124 0.003 1
237 35 35 SER HB3 H 4.124 0.003 1
238 35 35 SER N N 116.99 0.00 1
239 36 36 VAL H H 7.952 0.003 1
240 36 36 VAL HA H 4.129 0.004 1
241 36 36 VAL HB H 2.202 0.003 1
242 36 36 VAL HG1 H 0.997 0.004 2
243 36 36 VAL HG2 H 1.032 0.002 2
244 36 36 VAL N N 120.83 0.00 1
245 37 37 LYS H H 8.218 0.005 1
246 37 37 LYS HA H 4.274 0.001 1
247 37 37 LYS HB2 H 1.854 0.002 1
248 37 37 LYS HB3 H 1.854 0.002 1
249 37 37 LYS HG2 H 1.473 0.005 1
250 37 37 LYS HG3 H 1.473 0.005 1
251 37 37 LYS HD2 H 1.663 0.00 2
252 37 37 LYS HD3 H 1.775 0.001 2
253 37 37 LYS HE2 H 2.978 0.005 1
254 37 37 LYS HE3 H 2.978 0.005 1
255 37 37 LYS HZ H 7.75 0.080 1
256 37 37 LYS N N 123.33 0.00 1
257 38 38 ASP H H 8.220 0.002 1
258 38 38 ASP HA H 4.645 0.000 1
259 38 38 ASP HB2 H 2.636 0.005 2
260 38 38 ASP HB3 H 2.752 0.003 2
261 38 38 ASP N N 120.82 0.00 1
262 39 39 VAL H H 8.068 0.003 1
263 39 39 VAL HA H 4.069 0.003 1
264 39 39 VAL HB H 2.157 0.003 1
265 39 39 VAL HG1 H 0.965 0.002 1
266 39 39 VAL HG2 H 0.965 0.002 1
267 39 39 VAL N N 120.44 0.00 1
268 40 40 LYS H H 8.361 0.003 1
269 40 40 LYS HA H 4.238 0.007 1
270 40 40 LYS HB2 H 1.826 0.001 1
271 40 40 LYS HB3 H 1.826 0.001 1
272 40 40 LYS HG2 H 1.297 0.000 1
273 40 40 LYS HG3 H 1.297 0.000 1
274 40 40 LYS HD2 H 1.663 0.004 1
275 40 40 LYS HD3 H 1.663 0.004 1
276 40 40 LYS HE2 H 2.984 0.000 1
277 40 40 LYS HE3 H 2.984 0.000 1
278 40 40 LYS HZ H 7.75 0.080 1
279 40 40 LYS N N 124.08 0.00 1
280 41 41 GLU H H 8.313 0.002 1
281 41 41 GLU HA H 4.206 0.002 1
282 41 41 GLU HB2 H 1.976 0.001 2
283 41 41 GLU HB3 H 2.034 0.003 2
284 41 41 GLU HG2 H 2.286 0.001 1
285 41 41 GLU HG3 H 2.286 0.001 1
286 41 41 GLU N N 120.94 0.00 1
287 42 42 LYS H H 8.233 0.002 1
288 42 42 LYS HA H 4.279 0.001 1
289 42 42 LYS HB2 H 1.789 0.006 2
290 42 42 LYS HB3 H 1.838 0.000 2
291 42 42 LYS HG2 H 1.372 0.000 2
292 42 42 LYS HG3 H 1.480 0.007 2
293 42 42 LYS HD2 H 1.664 0.002 1
294 42 42 LYS HD3 H 1.664 0.002 1
295 42 42 LYS HE2 H 2.984 0.003 1
296 42 42 LYS HE3 H 2.984 0.003 1
297 42 42 LYS HZ H 7.75 0.080 1
298 42 42 LYS N N 121.94 0.00 1
299 43 43 LEU H H 8.220 0.002 1
300 43 43 LEU HA H 4.324 0.005 1
301 43 43 LEU HB2 H 1.595 0.003 2
302 43 43 LEU HB3 H 1.683 0.003 2
303 43 43 LEU HG H 1.629 0.015 1
304 43 43 LEU HD1 H 0.871 0.002 2
305 43 43 LEU HD2 H 0.930 0.000 2
306 43 43 LEU N N 123.33 0.00 1
307 44 44 GLU H H 8.452 0.002 1
308 44 44 GLU HA H 4.237 0.000 1
309 44 44 GLU HB2 H 1.926 0.007 2
310 44 44 GLU HB3 H 1.997 0.000 2
311 44 44 GLU HG2 H 2.244 0.005 1
312 44 44 GLU HG3 H 2.244 0.005 1
313 44 44 GLU N N 121.11 0.00 1
314 45 45 ASN H H 8.315 0.003 1
315 45 45 ASN HA H 4.659 0.001 1
316 45 45 ASN HB2 H 2.709 0.002 2
317 45 45 ASN HB3 H 2.783 0.002 2
318 45 45 ASN HD21 H 7.590 0.003 1
319 45 45 ASN HD22 H 6.916 0.001 1
320 45 45 ASN N N 122.64 0.00 1
321 45 45 ASN ND2 N 112.72 0.00 1
322 46 46 TYR H H 8.044 0.002 1
323 46 46 TYR HA H 4.514 0.003 1
324 46 46 TYR HB2 H 3.007 0.003 1
325 46 46 TYR HB3 H 3.007 0.003 1
326 46 46 TYR HD1 H 7.113 0.004 1
327 46 46 TYR HD2 H 7.113 0.004 1
328 46 46 TYR HE1 H 6.817 0.006 1
329 46 46 TYR HE2 H 6.817 0.006 1
330 46 46 TYR N N 120.74 0.00 1
331 47 47 LYS H H 7.954 0.002 1
332 47 47 LYS HA H 4.556 0.002 1
333 47 47 LYS HB2 H 1.641 0.007 2
334 47 47 LYS HB3 H 1.751 0.007 2
335 47 47 LYS HG2 H 1.382 0.000 1
336 47 47 LYS HG3 H 1.382 0.000 1
337 47 47 LYS HD2 H 1.665 0.000 2
338 47 47 LYS HD3 H 1.663 0.000 2
339 47 47 LYS HE2 H 2.975 0.001 1
340 47 47 LYS HE3 H 2.975 0.001 1
341 47 47 LYS HZ H 7.75 0.080 1
342 47 47 LYS N N 125.79 0.00 1
343 48 48 PRO HA H 4.334 0.010 1
344 48 48 PRO HB2 H 2.034 0.005 2
345 48 48 PRO HB3 H 2.317 0.005 2
346 48 48 PRO HG2 H 1.999 0.002 1
347 48 48 PRO HG3 H 1.999 0.002 1
348 48 48 PRO HD2 H 3.610 0.003 1
349 48 48 PRO HD3 H 3.610 0.003 1
350 49 49 LYS H H 7.956 0.002 1
351 49 49 LYS HA H 4.107 0.006 1
352 49 49 LYS HB2 H 1.710 0.005 2
353 49 49 LYS HB3 H 1.824 0.003 2
354 49 49 LYS HG2 H 1.429 0.002 1
355 49 49 LYS HG3 H 1.429 0.002 1
356 49 49 LYS HD2 H 1.660 0.000 1
357 49 49 LYS HD3 H 1.660 0.000 1
358 49 49 LYS HE2 H 3.004 0.006 1
359 49 49 LYS HE3 H 3.004 0.006 1
360 49 49 LYS HZ H 7.75 0.080 1
361 49 49 LYS N N 126.59 0.00 1
362 50 50 ASN H H 7.670 0.001 1
363 50 50 ASN HA H 4.386 0.001 1
364 50 50 ASN HB2 H 2.904 0.002 2
365 50 50 ASN HB3 H 3.080 0.004 2
366 50 50 ASN HD21 H 7.575 0.000 1
367 50 50 ASN HD22 H 6.862 0.000 1
368 50 50 ASN N N 125.44 0.00 1
369 50 50 ASN ND2 N 112.99 0.00 1
stop_
loop_
_Atom_shift_assign_ID_ambiguity
156
'157,158,159,160'
'173,174,175'
stop_
save_
save_cs_olee6_D2O
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
1H-COSY
1H-TOCSY
1H-NOESY
1H-15N-HSQC
1H-15N-NOESY-HSQC
stop_
_Sample_conditions_label $cond_pH6_D2O
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'ole e 6'
_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 ASP HA H 4.299 0.002 1
2 1 1 ASP HB2 H 2.943 0.006 2
3 1 1 ASP HB3 H 3.016 0.006 2
4 2 2 GLU HA H 4.275 0.001 1
5 2 2 GLU HB2 H 2.064 0.005 2
6 2 2 GLU HB3 H 2.117 0.001 2
7 2 2 GLU HG2 H 2.360 0.003 1
8 2 2 GLU HG3 H 2.360 0.003 1
9 3 3 ALA HA H 4.219 0.003 1
10 3 3 ALA HB H 1.485 0.001 1
11 4 4 GLN HA H 4.201 0.005 1
12 4 4 GLN HB2 H 2.174 0.003 1
13 4 4 GLN HB3 H 2.174 0.003 1
14 4 4 GLN HG2 H 2.412 0.008 2
15 4 4 GLN HG3 H 2.538 0.001 2
16 5 5 PHE HA H 4.347 0.002 1
17 5 5 PHE HB2 H 3.254 0.001 1
18 5 5 PHE HB3 H 3.166 0.004 1
19 5 5 PHE HD1 H 7.189 0.003 4
20 5 5 PHE HD2 H 7.189 0.003 4
21 5 5 PHE HE1 H 7.189 0.003 4
22 5 5 PHE HE2 H 7.189 0.003 4
23 5 5 PHE HZ H 7.358 0.003 1
24 6 6 LYS HA H 3.920 0.001 1
25 6 6 LYS HB2 H 1.969 0.005 1
26 6 6 LYS HB3 H 1.969 0.005 1
27 6 6 LYS HG2 H 1.479 0.001 2
28 6 6 LYS HG3 H 1.613 0.006 2
29 6 6 LYS HD2 H 1.691 0.000 2
30 6 6 LYS HD3 H 1.782 0.018 2
31 6 6 LYS HE2 H 3.049 0.005 1
32 6 6 LYS HE3 H 3.049 0.005 1
33 7 7 GLU HA H 4.189 0.002 1
34 7 7 GLU HB2 H 2.102 0.000 1
35 7 7 GLU HB3 H 2.102 0.000 1
36 7 7 GLU HG2 H 2.428 0.000 1
37 7 7 GLU HG3 H 2.428 0.000 1
38 8 8 CYS HA H 4.111 0.002 1
39 8 8 CYS HB2 H 3.065 0.004 2
40 8 8 CYS HB3 H 3.343 0.002 2
41 9 9 TYR HA H 3.550 0.002 1
42 9 9 TYR HB2 H 2.211 0.003 2
43 9 9 TYR HB3 H 2.829 0.003 2
44 9 9 TYR HD1 H 6.940 0.002 1
45 9 9 TYR HD2 H 6.940 0.002 1
46 9 9 TYR HE1 H 6.848 0.003 1
47 9 9 TYR HE2 H 6.848 0.003 1
48 10 10 ASP HA H 4.392 0.002 1
49 10 10 ASP HB2 H 2.675 0.002 2
50 10 10 ASP HB3 H 2.847 0.003 2
51 11 11 THR HA H 3.978 0.004 1
52 11 11 THR HB H 4.225 0.003 1
53 11 11 THR HG2 H 1.270 0.002 1
54 12 12 CYS HA H 4.203 0.005 1
55 12 12 CYS HB2 H 3.106 0.002 1
56 12 12 CYS HB3 H 3.106 0.002 1
57 13 13 HIS HA H 3.592 0.003 1
58 13 13 HIS HB2 H 2.554 0.004 1
59 13 13 HIS HB3 H 2.939 0.003 1
60 13 13 HIS HD2 H 6.350 0.002 1
61 13 13 HIS HE1 H 7.651 0.000 1
62 14 14 LYS HA H 4.201 0.001 1
63 14 14 LYS HB2 H 2.028 0.002 1
64 14 14 LYS HB3 H 2.028 0.002 1
65 14 14 LYS HG2 H 1.496 0.007 2
66 14 14 LYS HG3 H 1.559 0.002 2
67 14 14 LYS HD2 H 1.705 0.005 2
68 14 14 LYS HD3 H 1.800 0.002 2
69 14 14 LYS HE2 H 3.053 0.004 1
70 14 14 LYS HE3 H 3.053 0.004 1
71 15 15 GLU HA H 4.068 0.002 1
72 15 15 GLU HB2 H 2.039 0.003 2
73 15 15 GLU HB3 H 2.094 0.004 2
74 15 15 GLU HG2 H 2.234 0.005 2
75 15 15 GLU HG3 H 2.433 0.002 2
76 16 16 CYS HA H 4.273 0.001 1
77 16 16 CYS HB2 H 3.237 0.004 1
78 16 16 CYS HB3 H 3.035 0.003 1
79 17 17 SER HA H 4.347 0.002 1
80 17 17 SER HB2 H 3.955 0.001 2
81 17 17 SER HB3 H 4.106 0.001 2
82 18 18 ASP HA H 4.494 0.004 1
83 18 18 ASP HB2 H 2.694 0.001 1
84 18 18 ASP HB3 H 2.936 0.005 1
85 19 19 LYS HA H 4.305 0.002 1
86 19 19 LYS HB2 H 1.826 0.003 1
87 19 19 LYS HB3 H 2.086 0.002 1
88 19 19 LYS HG2 H 1.536 0.003 2
89 19 19 LYS HG3 H 1.670 0.001 2
90 19 19 LYS HD2 H 1.647 0.000 1
91 19 19 LYS HD3 H 1.647 0.000 1
92 19 19 LYS HE2 H 2.977 0.002 1
93 19 19 LYS HE3 H 2.977 0.002 1
94 20 20 GLY HA2 H 3.800 0.000 1
95 20 20 GLY HA3 H 4.190 0.002 1
96 21 21 ASN HA H 4.557 0.005 1
97 21 21 ASN HB2 H 2.408 0.004 2
98 21 21 ASN HB3 H 2.765 0.006 2
99 23 23 PHE HA H 4.195 0.002 1
100 23 23 PHE HB2 H 3.228 0.001 2
101 23 23 PHE HB3 H 3.324 0.003 2
102 23 23 PHE HD1 H 7.354 0.003 4
103 23 23 PHE HD2 H 7.354 0.003 4
104 23 23 PHE HE1 H 7.354 0.003 4
105 23 23 PHE HE2 H 7.354 0.003 4
106 23 23 PHE HZ H 7.354 0.003 4
107 24 24 THR HA H 4.095 0.002 1
108 24 24 THR HB H 4.208 0.002 1
109 24 24 THR HG2 H 1.380 0.001 1
110 25 25 PHE HA H 4.118 0.001 1
111 25 25 PHE HB2 H 3.171 0.002 1
112 25 25 PHE HB3 H 3.088 0.001 1
113 25 25 PHE HD1 H 7.044 0.002 1
114 25 25 PHE HD2 H 7.044 0.002 1
115 25 25 PHE HE1 H 7.261 0.002 4
116 25 25 PHE HE2 H 7.261 0.002 4
117 25 25 PHE HZ H 7.261 0.002 4
118 26 26 CYS HA H 4.309 0.004 1
119 26 26 CYS HB2 H 2.480 0.004 1
120 26 26 CYS HB3 H 2.357 0.005 1
121 27 27 GLU HA H 4.309 0.002 1
122 27 27 GLU HB2 H 2.041 0.001 2
123 27 27 GLU HB3 H 2.168 0.003 2
124 27 27 GLU HG2 H 2.487 0.007 1
125 27 27 GLU HG3 H 2.487 0.007 1
126 28 28 MET HA H 4.225 0.002 1
127 28 28 MET HB2 H 2.064 0.002 1
128 28 28 MET HB3 H 2.064 0.002 1
129 28 28 MET HG2 H 2.717 0.002 1
130 28 28 MET HG3 H 2.717 0.002 1
131 29 29 LYS HA H 3.795 0.001 1
132 29 29 LYS HB2 H 1.306 0.005 2
133 29 29 LYS HB3 H 1.540 0.002 2
134 29 29 LYS HG2 H 1.092 0.003 2
135 29 29 LYS HG3 H 1.407 0.004 2
136 29 29 LYS HD2 H 1.618 0.006 1
137 29 29 LYS HD3 H 1.618 0.006 1
138 29 29 LYS HE2 H 2.944 0.005 2
139 29 29 LYS HE3 H 3.014 0.006 2
140 30 30 CYS HA H 4.547 0.002 1
141 30 30 CYS HB2 H 2.690 0.003 1
142 30 30 CYS HB3 H 2.521 0.003 1
143 31 31 ASP HB2 H 3.120 0.005 1
144 31 31 ASP HB3 H 2.895 0.001 1
145 32 32 THR HA H 4.036 0.001 1
146 32 32 THR HB H 4.373 0.002 1
147 32 32 THR HG2 H 1.274 0.002 1
148 33 33 ASP HA H 4.352 0.002 1
149 33 33 ASP HB2 H 2.607 0.001 2
150 33 33 ASP HB3 H 2.786 0.005 2
151 34 34 CYS HB2 H 2.954 0.006 1
152 34 34 CYS HB3 H 2.954 0.006 1
153 35 35 SER HA H 4.605 0.002 1
154 35 35 SER HB2 H 4.109 0.003 1
155 35 35 SER HB3 H 4.109 0.003 1
156 36 36 VAL HA H 4.109 0.002 1
157 36 36 VAL HB H 2.183 0.004 1
158 36 36 VAL HG1 H 0.986 0.001 2
159 36 36 VAL HG2 H 1.020 0.003 2
160 37 37 LYS HA H 4.270 0.000 1
161 37 37 LYS HB2 H 1.866 0.000 1
162 37 37 LYS HB3 H 1.866 0.000 1
163 37 37 LYS HD2 H 1.670 0.002 2
164 37 37 LYS HD3 H 1.770 0.002 2
165 37 37 LYS HE2 H 2.977 0.001 1
166 37 37 LYS HE3 H 2.977 0.001 1
167 38 38 ASP HA H 4.633 0.002 1
168 38 38 ASP HB2 H 2.627 0.001 2
169 38 38 ASP HB3 H 2.740 0.003 2
170 39 39 VAL HA H 4.053 0.004 1
171 39 39 VAL HB H 2.138 0.003 1
172 39 39 VAL HG1 H 0.952 0.001 1
173 39 39 VAL HG2 H 0.952 0.001 1
174 40 40 LYS HA H 4.230 0.000 1
175 40 40 LYS HB2 H 1.804 0.003 1
176 40 40 LYS HB3 H 1.804 0.003 1
177 40 40 LYS HD2 H 1.668 0.001 1
178 40 40 LYS HD3 H 1.668 0.001 1
179 40 40 LYS HE2 H 2.983 0.000 1
180 40 40 LYS HE3 H 2.983 0.000 1
181 42 42 LYS HA H 4.234 0.003 1
182 42 42 LYS HB2 H 1.755 0.004 2
183 42 42 LYS HB3 H 1.814 0.004 2
184 42 42 LYS HG2 H 1.422 0.001 2
185 42 42 LYS HG3 H 1.487 0.000 2
186 42 42 LYS HD2 H 1.678 0.006 1
187 42 42 LYS HD3 H 1.678 0.006 1
188 42 42 LYS HE2 H 2.978 0.002 1
189 42 42 LYS HE3 H 2.978 0.002 1
190 43 43 LEU HA H 4.321 0.002 1
191 43 43 LEU HB2 H 1.575 0.007 2
192 43 43 LEU HB3 H 1.676 0.000 2
193 43 43 LEU HG H 1.602 0.000 1
194 43 43 LEU HD1 H 0.852 0.002 2
195 43 43 LEU HD2 H 0.907 0.001 2
196 44 44 GLU HA H 4.225 0.002 1
197 44 44 GLU HB2 H 1.902 0.000 2
198 44 44 GLU HB3 H 1.954 0.003 2
199 44 44 GLU HG2 H 2.244 0.003 1
200 44 44 GLU HG3 H 2.244 0.003 1
201 45 45 ASN HA H 4.640 0.001 1
202 45 45 ASN HB2 H 2.686 0.000 2
203 45 45 ASN HB3 H 2.775 0.000 2
204 46 46 TYR HA H 4.504 0.001 1
205 46 46 TYR HB2 H 2.993 0.000 1
206 46 46 TYR HB3 H 2.993 0.000 1
207 46 46 TYR HD1 H 7.091 0.005 4
208 46 46 TYR HD2 H 7.091 0.005 4
209 46 46 TYR HE1 H 6.810 0.011 1
210 46 46 TYR HE2 H 6.810 0.011 1
211 46 46 TYR HH H 7.091 0.005 4
212 47 47 LYS HA H 4.541 0.001 1
213 47 47 LYS HB2 H 1.629 0.000 2
214 47 47 LYS HB3 H 1.741 0.006 2
215 47 47 LYS HG2 H 1.378 0.000 1
216 47 47 LYS HG3 H 1.378 0.000 1
217 47 47 LYS HE2 H 2.977 0.000 1
218 47 47 LYS HE3 H 2.977 0.000 1
219 48 48 PRO HA H 4.324 0.000 1
220 48 48 PRO HB2 H 2.019 0.004 2
221 48 48 PRO HB3 H 2.301 0.003 2
222 48 48 PRO HG2 H 1.979 0.001 1
223 48 48 PRO HG3 H 1.979 0.001 1
224 48 48 PRO HD2 H 3.595 0.002 1
225 48 48 PRO HD3 H 3.595 0.002 1
226 49 49 LYS HA H 4.108 0.002 1
227 49 49 LYS HB2 H 1.719 0.006 2
228 49 49 LYS HB3 H 1.811 0.004 2
229 49 49 LYS HG2 H 1.430 0.002 1
230 49 49 LYS HG3 H 1.430 0.002 1
231 49 49 LYS HD2 H 1.684 0.000 1
232 49 49 LYS HD3 H 1.684 0.000 1
233 49 49 LYS HE2 H 3.003 0.001 1
234 49 49 LYS HE3 H 3.003 0.001 1
235 50 50 ASN HA H 4.376 0.003 1
236 50 50 ASN HB2 H 2.894 0.001 2
237 50 50 ASN HB3 H 3.067 0.004 2
stop_
loop_
_Atom_shift_assign_ID_ambiguity
19,20,21,22
102,103,104,105,106
115,116,117
207,208,211
stop_
save_