data_5173
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR structure of human Epiregulin
;
_BMRB_accession_number 5173
_BMRB_flat_file_name bmr5173.str
_Entry_type original
_Submission_date 2001-10-01
_Accession_date 2001-10-01
_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 Sato Katsuharu . .
2 Miura Kazunori . .
3 Tada Masahito . .
4 Aizawa Tomoyasu . .
5 Miyamoto Kaoru . .
6 Kawano Keiichi . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 248
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2003-12-08 original author .
stop_
_Original_release_date 2003-12-08
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution structure of epiregulin and the effect of its C-terminal domain for
receptor binding affinity
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 14572630
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Sato Katsuharu . .
2 Nakamura T. . .
3 Mizuguchi M. . .
4 Miura Kazunori . .
5 Tada Masahito . .
6 Aizawa Tomoyasu . .
7 Gomi T. . .
8 Miyamoto Kaoru . .
9 Kawano Keiichi . .
stop_
_Journal_abbreviation 'FEBS Lett.'
_Journal_volume 553
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 232
_Page_last 238
_Year 2003
_Details .
loop_
_Keyword
Epiregulin
growth-factor
EGF-family
NMR
structure
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Epiregulin
_Saveframe_category molecular_system
_Mol_system_name 'Epiregulin monomer'
_Abbreviation_common Epiregulin
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Epiregulin $Epiregulin
stop_
_System_molecular_weight .
_System_physical_state 'molten globule'
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Epiregulin
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Epiregulin
_Abbreviation_common EPR
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 46
_Mol_residue_sequence
;
VSITKCSSDMNGYCLHGQCI
YLVDMSQNYCRCEVGYTGVR
CEHFFL
;
loop_
_Residue_seq_code
_Residue_label
1 VAL 2 SER 3 ILE 4 THR 5 LYS
6 CYS 7 SER 8 SER 9 ASP 10 MET
11 ASN 12 GLY 13 TYR 14 CYS 15 LEU
16 HIS 17 GLY 18 GLN 19 CYS 20 ILE
21 TYR 22 LEU 23 VAL 24 ASP 25 MET
26 SER 27 GLN 28 ASN 29 TYR 30 CYS
31 ARG 32 CYS 33 GLU 34 VAL 35 GLY
36 TYR 37 THR 38 GLY 39 VAL 40 ARG
41 CYS 42 GLU 43 HIS 44 PHE 45 PHE
46 LEU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
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 1K36 "Nmr Structure Of Human Epiregulin" 100.00 46 100.00 100.00 1.18e-24
PDB 1K37 "Nmr Structure Of Human Epiregulin" 100.00 46 100.00 100.00 1.18e-24
DBJ BAA22146 "epiregulin [Homo sapiens]" 100.00 169 100.00 100.00 5.50e-25
DBJ BAG37463 "unnamed protein product [Homo sapiens]" 100.00 169 100.00 100.00 5.50e-25
EMBL CAG46685 "EREG [Homo sapiens]" 100.00 169 100.00 100.00 5.50e-25
GB AAI36405 "Epiregulin [Homo sapiens]" 100.00 169 100.00 100.00 5.50e-25
GB AAI36406 "Epiregulin [Homo sapiens]" 100.00 169 100.00 100.00 5.50e-25
GB AAX36706 "epiregulin [synthetic construct]" 100.00 170 100.00 100.00 5.99e-25
GB AIC54356 "EREG, partial [synthetic construct]" 100.00 169 100.00 100.00 5.50e-25
GB EAX05709 "epiregulin [Homo sapiens]" 100.00 169 100.00 100.00 5.50e-25
REF NP_001423 "proepiregulin preproprotein [Homo sapiens]" 100.00 169 100.00 100.00 5.50e-25
REF XP_001155238 "PREDICTED: proepiregulin [Pan troglodytes]" 100.00 169 100.00 100.00 5.50e-25
REF XP_002814919 "PREDICTED: proepiregulin [Pongo abelii]" 100.00 169 100.00 100.00 5.38e-25
REF XP_002919193 "PREDICTED: proepiregulin-like [Ailuropoda melanoleuca]" 100.00 171 97.83 97.83 4.08e-24
REF XP_003265794 "PREDICTED: proepiregulin [Nomascus leucogenys]" 100.00 169 100.00 100.00 5.38e-25
SP O14944 "RecName: Full=Proepiregulin; Contains: RecName: Full=Epiregulin; Short=EPR; Flags: Precursor [Homo sapiens]" 100.00 169 100.00 100.00 5.50e-25
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Epiregulin Human 9606 Eukaryota Metazoa Homo sapiens
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
$Epiregulin 'recombinant technology' . . . . .
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
_Isotopic_labeling
$Epiregulin 1.5 mM .
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DMX
_Field_strength 500
_Details .
save_
#######################
# Sample conditions #
#######################
save_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 3.4 0.1 n/a
temperature 303 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
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_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name Epiregulin
_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 . 2 SER H H 8.81 0.03 1
2 . 2 SER HA H 4.65 0.03 1
3 . 2 SER HB2 H 3.81 0.03 1
4 . 2 SER HB3 H 3.81 0.03 1
5 . 3 ILE H H 8.19 0.03 1
6 . 3 ILE HA H 5.08 0.03 1
7 . 3 ILE HB H 1.78 0.03 1
8 . 3 ILE HG12 H 1.04 0.03 4
9 . 3 ILE HG13 H 1.04 0.03 4
10 . 3 ILE HG2 H 0.89 0.03 4
11 . 3 ILE HD1 H 0.81 0.03 4
12 . 4 THR H H 8.85 0.03 1
13 . 4 THR HA H 4.73 0.03 1
14 . 4 THR HB H 4.37 0.03 1
15 . 4 THR HG2 H 1.22 0.03 1
16 . 5 LYS H H 8.18 0.03 1
17 . 5 LYS HA H 4.50 0.03 1
18 . 5 LYS HB2 H 1.78 0.03 4
19 . 5 LYS HB3 H 1.89 0.03 4
20 . 5 LYS HG2 H 1.47 0.03 4
21 . 5 LYS HG3 H 1.47 0.03 4
22 . 5 LYS HD2 H 1.69 0.03 4
23 . 5 LYS HD3 H 1.69 0.03 4
24 . 5 LYS HE2 H 3.00 0.03 4
25 . 5 LYS HE3 H 3.00 0.03 4
26 . 6 CYS H H 8.61 0.03 1
27 . 6 CYS HA H 4.24 0.03 1
28 . 6 CYS HB2 H 3.03 0.03 2
29 . 6 CYS HB3 H 3.14 0.03 2
30 . 7 SER H H 8.54 0.03 1
31 . 7 SER HA H 4.28 0.03 1
32 . 7 SER HB2 H 3.72 0.03 2
33 . 7 SER HB3 H 3.94 0.03 2
34 . 8 SER H H 8.80 0.03 1
35 . 8 SER HA H 4.12 0.03 1
36 . 8 SER HB2 H 3.90 0.03 1
37 . 8 SER HB3 H 3.90 0.03 1
38 . 9 ASP H H 8.30 0.03 1
39 . 9 ASP HA H 4.47 0.03 1
40 . 9 ASP HB2 H 2.76 0.03 1
41 . 9 ASP HB3 H 2.76 0.03 1
42 . 10 MET H H 7.71 0.03 1
43 . 10 MET HA H 4.67 0.03 1
44 . 10 MET HB2 H 1.98 0.03 4
45 . 10 MET HB3 H 2.24 0.03 4
46 . 10 MET HG2 H 2.52 0.03 4
47 . 10 MET HG3 H 2.52 0.03 4
48 . 11 ASN H H 7.74 0.03 1
49 . 11 ASN HA H 4.43 0.03 1
50 . 11 ASN HB2 H 2.85 0.03 1
51 . 11 ASN HB3 H 2.85 0.03 1
52 . 12 GLY H H 8.63 0.03 1
53 . 12 GLY HA2 H 3.89 0.03 1
54 . 12 GLY HA3 H 3.89 0.03 1
55 . 13 TYR H H 7.88 0.03 1
56 . 13 TYR HA H 4.14 0.03 1
57 . 13 TYR HB2 H 2.80 0.03 2
58 . 13 TYR HB3 H 3.14 0.03 2
59 . 13 TYR HD1 H 6.96 0.03 1
60 . 13 TYR HD2 H 6.96 0.03 1
61 . 13 TYR HE1 H 6.64 0.03 1
62 . 13 TYR HE2 H 6.64 0.03 1
63 . 14 CYS H H 8.65 0.03 1
64 . 14 CYS HA H 4.25 0.03 1
65 . 14 CYS HB2 H 1.93 0.03 1
66 . 14 CYS HB3 H 2.54 0.03 2
67 . 15 LEU H H 8.31 0.03 2
68 . 15 LEU HA H 3.89 0.03 1
69 . 15 LEU HB2 H 1.35 0.03 1
70 . 15 LEU HB3 H 1.35 0.03 1
71 . 15 LEU HG H 1.00 0.03 4
72 . 15 LEU HD1 H 0.75 0.03 4
73 . 15 LEU HD2 H 0.75 0.03 4
74 . 16 HIS H H 6.08 0.03 1
75 . 16 HIS HA H 4.49 0.03 1
76 . 16 HIS HB2 H 1.99 0.03 2
77 . 16 HIS HB3 H 2.59 0.03 2
78 . 16 HIS HD2 H 8.46 0.03 1
79 . 16 HIS HE1 H 6.99 0.03 1
80 . 17 GLY H H 7.37 0.03 1
81 . 17 GLY HA2 H 4.04 0.03 2
82 . 17 GLY HA3 H 4.24 0.03 2
83 . 18 GLN H H 8.25 0.03 1
84 . 18 GLN HA H 4.58 0.03 1
85 . 18 GLN HB2 H 1.94 0.03 4
86 . 18 GLN HB3 H 2.01 0.03 4
87 . 18 GLN HG2 H 2.30 0.03 4
88 . 18 GLN HG3 H 2.30 0.03 4
89 . 19 CYS H H 8.94 0.03 1
90 . 19 CYS HA H 5.01 0.03 1
91 . 19 CYS HB2 H 3.14 0.03 1
92 . 19 CYS HB3 H 3.14 0.03 1
93 . 20 ILE H H 9.78 0.03 1
94 . 20 ILE HA H 4.58 0.03 1
95 . 20 ILE HB H 1.78 0.03 1
96 . 20 ILE HG12 H 1.27 0.03 4
97 . 20 ILE HG13 H 1.51 0.03 4
98 . 20 ILE HG2 H 0.92 0.03 4
99 . 20 ILE HD1 H 0.82 0.03 4
100 . 21 TYR H H 8.77 0.03 1
101 . 21 TYR HA H 5.06 0.03 1
102 . 21 TYR HB2 H 2.80 0.03 2
103 . 21 TYR HB3 H 2.49 0.03 2
104 . 21 TYR HD1 H 6.93 0.03 1
105 . 21 TYR HD2 H 6.93 0.03 1
106 . 21 TYR HE1 H 6.55 0.03 1
107 . 21 TYR HE2 H 6.55 0.03 1
108 . 22 LEU H H 8.37 0.03 1
109 . 22 LEU HA H 4.50 0.03 1
110 . 22 LEU HB2 H 1.56 0.03 2
111 . 22 LEU HB3 H 1.67 0.03 2
112 . 22 LEU HG H 1.40 0.03 4
113 . 22 LEU HD1 H 0.67 0.03 4
114 . 22 LEU HD2 H 0.67 0.03 4
115 . 23 VAL H H 7.78 0.03 1
116 . 23 VAL HA H 3.32 0.03 1
117 . 23 VAL HB H 1.89 0.03 1
118 . 23 VAL HG1 H 1.03 0.03 2
119 . 23 VAL HG2 H 0.94 0.03 2
120 . 24 ASP H H 8.92 0.03 1
121 . 24 ASP HA H 4.40 0.03 1
122 . 24 ASP HB2 H 2.68 0.03 2
123 . 24 ASP HB3 H 2.80 0.03 2
124 . 25 MET H H 7.02 0.03 1
125 . 25 MET HA H 4.55 0.03 1
126 . 25 MET HB2 H 1.62 0.03 4
127 . 25 MET HB3 H 2.17 0.03 4
128 . 25 MET HG2 H 2.39 0.03 4
129 . 25 MET HG3 H 2.46 0.03 4
130 . 26 SER H H 7.75 0.03 1
131 . 26 SER HA H 4.00 0.03 1
132 . 26 SER HB2 H 3.84 0.03 1
133 . 26 SER HB3 H 3.84 0.03 1
134 . 27 GLN H H 6.78 0.03 1
135 . 27 GLN HA H 4.68 0.03 1
136 . 27 GLN HB2 H 1.66 0.03 4
137 . 27 GLN HB3 H 1.66 0.03 4
138 . 27 GLN HG2 H 1.95 0.03 4
139 . 27 GLN HG3 H 2.24 0.03 4
140 . 28 ASN H H 8.55 0.03 1
141 . 28 ASN HA H 5.35 0.03 1
142 . 28 ASN HB2 H 2.45 0.03 1
143 . 28 ASN HB3 H 2.45 0.03 1
144 . 29 TYR H H 9.49 0.03 1
145 . 29 TYR HA H 4.84 0.03 1
146 . 29 TYR HB2 H 2.85 0.03 1
147 . 29 TYR HB3 H 2.85 0.03 1
148 . 29 TYR HD1 H 6.93 0.03 1
149 . 29 TYR HD2 H 6.93 0.03 1
150 . 29 TYR HE1 H 6.68 0.03 1
151 . 29 TYR HE2 H 6.68 0.03 1
152 . 30 CYS H H 8.45 0.03 1
153 . 30 CYS HA H 5.08 0.03 1
154 . 30 CYS HB2 H 2.69 0.03 2
155 . 30 CYS HB3 H 2.44 0.03 2
156 . 31 ARG H H 9.01 0.03 1
157 . 31 ARG HA H 4.50 0.03 1
158 . 31 ARG HB2 H 1.83 0.03 2
159 . 31 ARG HB3 H 2.01 0.03 2
160 . 31 ARG HG2 H 1.64 0.03 4
161 . 31 ARG HG3 H 1.70 0.03 4
162 . 31 ARG HD2 H 3.25 0.03 4
163 . 31 ARG HD3 H 3.25 0.03 4
164 . 32 CYS H H 9.02 0.03 1
165 . 32 CYS HA H 5.04 0.03 1
166 . 32 CYS HB2 H 2.75 0.03 2
167 . 32 CYS HB3 H 3.45 0.03 2
168 . 33 GLU H H 8.41 0.03 1
169 . 33 GLU HA H 4.35 0.03 1
170 . 33 GLU HB2 H 1.88 0.03 4
171 . 33 GLU HB3 H 2.22 0.03 4
172 . 33 GLU HG2 H 2.33 0.03 4
173 . 33 GLU HG3 H 2.57 0.03 4
174 . 34 VAL H H 8.33 0.03 1
175 . 34 VAL HA H 3.71 0.03 1
176 . 34 VAL HB H 1.96 0.03 1
177 . 34 VAL HG1 H 1.05 0.03 2
178 . 34 VAL HG2 H 0.86 0.03 2
179 . 35 GLY H H 8.66 0.03 1
180 . 35 GLY HA2 H 3.79 0.03 2
181 . 35 GLY HA3 H 4.58 0.03 2
182 . 36 TYR H H 8.05 0.03 1
183 . 36 TYR HA H 5.58 0.03 1
184 . 36 TYR HB2 H 2.99 0.03 2
185 . 36 TYR HB3 H 2.74 0.03 2
186 . 36 TYR HD1 H 6.68 0.03 1
187 . 36 TYR HD2 H 6.68 0.03 1
188 . 36 TYR HE1 H 6.27 0.03 1
189 . 36 TYR HE2 H 6.27 0.03 1
190 . 37 THR H H 9.26 0.03 1
191 . 37 THR HA H 4.94 0.03 1
192 . 37 THR HB H 4.14 0.03 1
193 . 37 THR HG2 H 1.11 0.03 1
194 . 38 GLY H H 8.10 0.03 1
195 . 38 GLY HA2 H 3.92 0.03 2
196 . 38 GLY HA3 H 5.10 0.03 2
197 . 39 VAL H H 9.13 0.03 1
198 . 39 VAL HA H 3.81 0.03 1
199 . 39 VAL HB H 2.11 0.03 1
200 . 39 VAL HG1 H 1.11 0.03 2
201 . 39 VAL HG2 H 1.05 0.03 2
202 . 40 ARG H H 8.26 0.03 1
203 . 40 ARG HA H 4.58 0.03 1
204 . 40 ARG HB2 H 1.13 0.03 2
205 . 40 ARG HB3 H 1.31 0.03 2
206 . 40 ARG HG2 H 0.44 0.03 4
207 . 40 ARG HG3 H 0.44 0.03 4
208 . 40 ARG HD2 H 2.83 0.03 4
209 . 40 ARG HD3 H 2.92 0.03 4
210 . 41 CYS H H 8.05 0.03 1
211 . 41 CYS HA H 3.86 0.03 1
212 . 41 CYS HB2 H 2.39 0.03 2
213 . 41 CYS HB3 H 2.92 0.03 2
214 . 42 GLU H H 9.67 0.03 1
215 . 42 GLU HA H 4.38 0.03 1
216 . 42 GLU HB2 H 1.80 0.03 4
217 . 42 GLU HB3 H 1.80 0.03 4
218 . 42 GLU HG2 H 2.04 0.03 4
219 . 42 GLU HG3 H 2.04 0.03 4
220 . 43 HIS H H 8.86 0.03 1
221 . 43 HIS HA H 5.10 0.03 1
222 . 43 HIS HB2 H 3.13 0.03 1
223 . 43 HIS HB3 H 3.13 0.03 1
224 . 43 HIS HD2 H 8.67 0.03 1
225 . 43 HIS HE1 H 7.13 0.03 1
226 . 44 PHE H H 8.83 0.03 1
227 . 44 PHE HA H 4.53 0.03 1
228 . 44 PHE HB2 H 2.68 0.03 2
229 . 44 PHE HB3 H 2.77 0.03 2
230 . 44 PHE HD1 H 6.35 0.03 1
231 . 44 PHE HD2 H 6.35 0.03 1
232 . 44 PHE HE1 H 7.04 0.03 3
233 . 44 PHE HE2 H 7.10 0.03 3
234 . 45 PHE H H 8.13 0.03 1
235 . 45 PHE HA H 4.42 0.03 1
236 . 45 PHE HB2 H 2.59 0.03 2
237 . 45 PHE HB3 H 3.00 0.03 2
238 . 45 PHE HD1 H 6.91 0.03 1
239 . 45 PHE HD2 H 6.91 0.03 1
240 . 45 PHE HE1 H 7.15 0.03 1
241 . 45 PHE HE2 H 7.15 0.03 1
242 . 46 LEU H H 6.19 0.03 1
243 . 46 LEU HA H 4.01 0.03 1
244 . 46 LEU HB2 H 1.09 0.03 2
245 . 46 LEU HB3 H 1.31 0.03 2
246 . 46 LEU HG H 0.88 0.03 4
247 . 46 LEU HD1 H 0.65 0.03 4
248 . 46 LEU HD2 H 0.65 0.03 4
stop_
loop_
_Atom_shift_assign_ID_ambiguity
11
'11,11,10,10,10,9,8'
'25,24,23,22,21,20,19,18'
'47,46,45,44'
'73,73,73,72,72,72,71'
'88,87,86,85'
'99,99,99,98,98,98,97,96'
'114,114,114,113,113,113,112'
'129,128,127,126'
'139,138,137,136'
'163,162,161,160'
'173,172,171,170'
'209,208,207,206'
'219,218,217,216'
'248,248,248,247,247,247,246'
stop_
save_