data_30748
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of vicilin-buried peptide-10 from cucumber
;
_BMRB_accession_number 30748
_BMRB_flat_file_name bmr30748.str
_Entry_type original
_Submission_date 2020-04-29
_Accession_date 2020-04-29
_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 Payne C. D. .
2 Rosengren K. J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
spectral_peak_list 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 213
"13C chemical shifts" 81
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2020-10-19 original BMRB .
stop_
_Original_release_date 2020-05-26
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Defining the Familial Fold of the Vicilin-Buried Peptide Family
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 32997497
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Payne Colton D. .
2 Vadlamani Grishma . .
3 Fisher Mark F. .
4 Zhang Jingjing . .
5 Clark Richard J. .
6 Mylne Joshua S. .
7 Rosengren 'K Johan' J. .
stop_
_Journal_abbreviation 'J. Nat. Prod.'
_Journal_name_full 'Journal of natural products'
_Journal_volume .
_Journal_issue .
_Journal_ISSN 1520-6025
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year 2020
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Vicilin-buried peptide-10'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
unit_1 $entity_1
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass 4328.845
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 35
_Mol_residue_sequence
;
XKETEICRQWCQVMKPQGGE
EQRRCQQECEERLRD
;
loop_
_Residue_seq_code
_Residue_label
1 PCA 2 LYS 3 GLU 4 THR 5 GLU
6 ILE 7 CYS 8 ARG 9 GLN 10 TRP
11 CYS 12 GLN 13 VAL 14 MET 15 LYS
16 PRO 17 GLN 18 GLY 19 GLY 20 GLU
21 GLU 22 GLN 23 ARG 24 ARG 25 CYS
26 GLN 27 GLN 28 GLU 29 CYS 30 GLU
31 GLU 32 ARG 33 LEU 34 ARG 35 ASP
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_PCA
_Saveframe_category polymer_residue
_Mol_type 'L-PEPTIDE LINKING'
_Name_common 'PYROGLUTAMIC ACID'
_BMRB_code PCA
_PDB_code PCA
_Standard_residue_derivative .
_Molecular_mass 129.114
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
CB CB C . 0 . ?
CG CG C . 0 . ?
CD CD C . 0 . ?
OE OE O . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
HA HA H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HG2 HG2 H . 0 . ?
HG3 HG3 H . 0 . ?
HXT HXT H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N CD ? ?
SING N H ? ?
SING CA CB ? ?
SING CA C ? ?
SING CA HA ? ?
SING CB CG ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
SING CG CD ? ?
SING CG HG2 ? ?
SING CG HG3 ? ?
DOUB CD OE ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 Cucumber 3659 Eukaryota Viridiplantae Cucumis sativus
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
$entity_1 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '1.5 mg/mL VBP-10, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.5 mg/mL 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '1.5 mg/mL VBP-10, 100% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.5 mg/mL 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name TopSpin
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name CARA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name CYANA
_Version 3.97
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure calculation'
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name CNS
_Version 1.2
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
'structure calculation'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'AVANCE III'
_Field_strength 700
_Details 'Equipped with a cryoprobe.'
save_
#############################
# NMR applied experiments #
#############################
save_2D_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label $sample_1
save_
save_2D_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample_2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0 . mM
pH 3.5 0.2 pH
pressure 1 . atm
temperature 298 . K
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0 . mM
pH 3.5 0.3 pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_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
water C 13 protons ppm 4.769 internal indirect . . . 0.25144953
water H 1 protons ppm 4.769 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_assigned_chemical_shifts_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D TOCSY'
'2D NOESY'
'2D 1H-13C HSQC'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name unit_1
_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 PCA H H 7.992 0.003 .
2 1 1 PCA CA C 59.366 0.000 .
3 1 1 PCA HA H 4.452 0.000 .
4 1 1 PCA HB2 H 2.114 0.009 .
5 1 1 PCA HB3 H 2.114 0.009 .
6 1 1 PCA HG2 H 2.571 0.000 .
7 1 1 PCA HG3 H 2.438 0.001 .
8 2 2 LYS H H 8.628 0.000 .
9 2 2 LYS HA H 4.294 0.001 .
10 2 2 LYS HB2 H 1.889 0.009 .
11 2 2 LYS HB3 H 1.846 0.008 .
12 2 2 LYS HG2 H 1.478 0.010 .
13 2 2 LYS HG3 H 1.432 0.000 .
14 2 2 LYS CA C 56.082 0.000 .
15 2 2 LYS CB C 32.552 0.000 .
16 2 2 LYS CG C 24.775 0.000 .
17 3 3 GLU H H 9.010 0.004 .
18 3 3 GLU HA H 4.175 0.004 .
19 3 3 GLU HB2 H 2.096 0.006 .
20 3 3 GLU HB3 H 2.055 0.005 .
21 3 3 GLU HG2 H 2.424 0.008 .
22 3 3 GLU HG3 H 2.424 0.008 .
23 3 3 GLU CA C 57.579 0.000 .
24 3 3 GLU CB C 27.993 0.000 .
25 3 3 GLU CG C 33.918 0.000 .
26 4 4 THR H H 7.913 0.001 .
27 4 4 THR HA H 3.998 0.000 .
28 4 4 THR HB H 4.167 0.000 .
29 4 4 THR HG2 H 1.204 0.000 .
30 4 4 THR CA C 64.427 0.000 .
31 4 4 THR CB C 45.219 23.538 .
32 5 5 GLU H H 7.990 0.000 .
33 5 5 GLU HA H 4.217 0.000 .
34 5 5 GLU HB2 H 2.123 0.003 .
35 5 5 GLU HB3 H 2.123 0.003 .
36 5 5 GLU HG2 H 2.399 0.008 .
37 5 5 GLU HG3 H 2.399 0.008 .
38 5 5 GLU CA C 56.702 0.000 .
39 5 5 GLU CB C 29.293 0.000 .
40 5 5 GLU CG C 33.726 0.000 .
41 6 6 ILE H H 8.041 0.001 .
42 6 6 ILE HA H 3.853 0.000 .
43 6 6 ILE HB H 1.798 0.000 .
44 6 6 ILE HG12 H 1.571 0.000 .
45 6 6 ILE HG13 H 1.141 0.000 .
46 6 6 ILE HG2 H 0.793 0.015 .
47 6 6 ILE HD1 H 0.813 0.004 .
48 6 6 ILE CA C 64.106 0.000 .
49 6 6 ILE CB C 37.914 0.000 .
50 7 7 CYS H H 8.101 0.000 .
51 7 7 CYS HA H 4.708 0.000 .
52 7 7 CYS HB2 H 3.166 0.006 .
53 7 7 CYS HB3 H 2.949 0.000 .
54 7 7 CYS CA C 52.862 0.000 .
55 7 7 CYS CB C 41.698 0.000 .
56 8 8 ARG H H 8.399 0.003 .
57 8 8 ARG HA H 3.975 0.000 .
58 8 8 ARG HB2 H 1.948 0.000 .
59 8 8 ARG HB3 H 1.948 0.000 .
60 8 8 ARG HG2 H 1.692 0.001 .
61 8 8 ARG HG3 H 1.493 0.000 .
62 8 8 ARG HD2 H 3.242 0.000 .
63 8 8 ARG HD3 H 3.178 0.006 .
64 8 8 ARG HE H 7.485 0.003 .
65 8 8 ARG CA C 58.422 0.000 .
66 8 8 ARG CB C 29.711 0.000 .
67 8 8 ARG CG C 27.198 0.000 .
68 9 9 GLN H H 8.011 0.000 .
69 9 9 GLN HA H 4.071 0.006 .
70 9 9 GLN HB2 H 2.213 0.014 .
71 9 9 GLN HB3 H 2.213 0.014 .
72 9 9 GLN HG2 H 2.549 0.010 .
73 9 9 GLN HG3 H 2.420 0.002 .
74 9 9 GLN HE21 H 7.407 0.000 .
75 9 9 GLN HE22 H 6.797 0.002 .
76 9 9 GLN CA C 58.732 0.000 .
77 9 9 GLN CB C 28.435 0.000 .
78 9 9 GLN CG C 33.163 0.000 .
79 10 10 TRP H H 8.517 0.000 .
80 10 10 TRP HA H 4.354 0.000 .
81 10 10 TRP HB2 H 3.487 0.000 .
82 10 10 TRP HB3 H 3.431 0.000 .
83 10 10 TRP HD1 H 7.269 0.001 .
84 10 10 TRP HE3 H 7.664 0.000 .
85 10 10 TRP CA C 56.117 0.000 .
86 10 10 TRP CB C 29.521 0.000 .
87 11 11 CYS H H 8.632 0.002 .
88 11 11 CYS HA H 4.247 0.007 .
89 11 11 CYS HB2 H 3.276 0.000 .
90 11 11 CYS HB3 H 2.981 0.000 .
91 11 11 CYS CA C 55.515 0.000 .
92 11 11 CYS CB C 41.736 0.000 .
93 12 12 GLN H H 8.044 0.001 .
94 12 12 GLN HA H 4.030 0.002 .
95 12 12 GLN HB2 H 2.258 0.003 .
96 12 12 GLN HB3 H 2.113 0.007 .
97 12 12 GLN HG2 H 2.461 0.001 .
98 12 12 GLN HG3 H 2.373 0.004 .
99 12 12 GLN CA C 58.388 0.000 .
100 12 12 GLN CB C 28.058 0.000 .
101 12 12 GLN CG C 34.579 0.000 .
102 13 13 VAL H H 7.249 0.000 .
103 13 13 VAL HA H 3.877 0.000 .
104 13 13 VAL HB H 2.028 0.000 .
105 13 13 VAL HG2 H 0.827 0.000 .
106 13 13 VAL CA C 64.003 0.000 .
107 13 13 VAL CB C 32.053 0.000 .
108 14 14 MET H H 7.909 0.000 .
109 14 14 MET HA H 4.254 0.000 .
110 14 14 MET HB2 H 1.627 0.003 .
111 14 14 MET HB3 H 1.593 0.000 .
112 14 14 MET HG2 H 2.268 0.000 .
113 14 14 MET HG3 H 2.268 0.000 .
114 14 14 MET CA C 58.762 0.000 .
115 14 14 MET CG C 34.824 0.000 .
116 15 15 LYS H H 7.882 0.000 .
117 15 15 LYS HA H 4.883 0.000 .
118 15 15 LYS HB2 H 1.908 0.004 .
119 15 15 LYS HB3 H 1.490 0.000 .
120 15 15 LYS HG2 H 1.329 0.000 .
121 15 15 LYS HG3 H 1.218 0.000 .
122 15 15 LYS CA C 52.466 0.000 .
123 15 15 LYS CB C 31.621 0.000 .
124 15 15 LYS CG C 24.168 0.000 .
125 16 16 PRO HA H 4.448 0.000 .
126 16 16 PRO HB2 H 2.338 0.000 .
127 16 16 PRO HB3 H 1.941 0.000 .
128 16 16 PRO HG2 H 1.991 0.000 .
129 16 16 PRO HG3 H 1.991 0.000 .
130 16 16 PRO HD2 H 3.597 0.000 .
131 16 16 PRO HD3 H 3.487 0.000 .
132 16 16 PRO CA C 63.840 0.000 .
133 16 16 PRO CB C 31.793 0.000 .
134 16 16 PRO CG C 27.167 0.000 .
135 17 17 GLN H H 9.086 0.000 .
136 17 17 GLN HA H 4.264 0.000 .
137 17 17 GLN HB2 H 2.085 0.000 .
138 17 17 GLN HB3 H 2.085 0.000 .
139 17 17 GLN HG2 H 2.476 0.000 .
140 17 17 GLN HG3 H 2.412 0.000 .
141 17 17 GLN HE21 H 7.596 0.000 .
142 17 17 GLN HE22 H 6.889 0.005 .
143 17 17 GLN CA C 55.377 0.000 .
144 17 17 GLN CB C 27.130 0.000 .
145 17 17 GLN CG C 31.989 0.000 .
146 18 18 GLY H H 7.946 0.007 .
147 18 18 GLY HA2 H 4.161 0.000 .
148 18 18 GLY HA3 H 3.784 0.000 .
149 18 18 GLY CA C 45.085 0.000 .
150 19 19 GLY H H 8.574 0.000 .
151 19 19 GLY HA2 H 4.102 0.008 .
152 19 19 GLY HA3 H 3.900 0.000 .
153 19 19 GLY CA C 45.749 0.000 .
154 20 20 GLU H H 8.887 0.000 .
155 20 20 GLU HA H 4.114 0.000 .
156 20 20 GLU HB2 H 2.122 0.000 .
157 20 20 GLU HB3 H 2.052 0.000 .
158 20 20 GLU HG2 H 2.411 0.003 .
159 20 20 GLU HG3 H 2.411 0.003 .
160 20 20 GLU CA C 58.268 0.000 .
161 20 20 GLU CB C 28.405 0.000 .
162 20 20 GLU CG C 33.709 0.000 .
163 21 21 GLU H H 8.915 0.000 .
164 21 21 GLU HA H 4.060 0.006 .
165 21 21 GLU HB2 H 2.100 0.003 .
166 21 21 GLU HB3 H 1.970 0.000 .
167 21 21 GLU HG2 H 2.459 0.000 .
168 21 21 GLU HG3 H 2.404 0.008 .
169 21 21 GLU CA C 58.440 0.000 .
170 21 21 GLU CB C 27.938 0.000 .
171 22 22 GLN H H 8.106 0.000 .
172 22 22 GLN HA H 4.055 0.005 .
173 22 22 GLN HB2 H 2.126 0.014 .
174 22 22 GLN HB3 H 2.126 0.014 .
175 22 22 GLN HG2 H 2.219 0.007 .
176 22 22 GLN HG3 H 2.219 0.007 .
177 22 22 GLN CA C 58.526 0.000 .
178 22 22 GLN CG C 34.077 0.000 .
179 23 23 ARG H H 7.962 0.000 .
180 23 23 ARG HA H 4.075 0.000 .
181 23 23 ARG HB2 H 1.911 0.007 .
182 23 23 ARG HB3 H 1.911 0.007 .
183 23 23 ARG HG2 H 1.750 0.008 .
184 23 23 ARG HG3 H 1.586 0.000 .
185 23 23 ARG HD2 H 3.232 0.009 .
186 23 23 ARG HD3 H 3.232 0.009 .
187 23 23 ARG HE H 7.451 0.001 .
188 23 23 ARG CA C 58.853 0.000 .
189 23 23 ARG CB C 29.699 0.000 .
190 23 23 ARG CG C 27.319 0.000 .
191 24 24 ARG H H 8.484 0.007 .
192 24 24 ARG HA H 4.128 0.004 .
193 24 24 ARG HB2 H 1.902 0.001 .
194 24 24 ARG HB3 H 1.902 0.001 .
195 24 24 ARG HG2 H 1.761 0.005 .
196 24 24 ARG HG3 H 1.632 0.002 .
197 24 24 ARG HD2 H 3.215 0.005 .
198 24 24 ARG HD3 H 3.215 0.005 .
199 24 24 ARG HE H 7.399 0.000 .
200 24 24 ARG CA C 57.614 0.000 .
201 24 24 ARG CB C 28.443 0.000 .
202 24 24 ARG CG C 27.095 0.000 .
203 25 25 CYS H H 7.769 0.001 .
204 25 25 CYS HA H 4.299 0.003 .
205 25 25 CYS HB2 H 3.605 0.000 .
206 25 25 CYS HB3 H 3.129 0.000 .
207 25 25 CYS CA C 56.375 0.000 .
208 25 25 CYS CB C 43.157 0.000 .
209 26 26 GLN H H 8.384 0.003 .
210 26 26 GLN HA H 3.744 0.000 .
211 26 26 GLN HB2 H 2.282 0.003 .
212 26 26 GLN HB3 H 2.175 0.005 .
213 26 26 GLN HG2 H 2.417 0.002 .
214 26 26 GLN HE21 H 7.773 0.000 .
215 26 26 GLN CB C 28.125 0.000 .
216 27 27 GLN H H 8.069 0.001 .
217 27 27 GLN HA H 4.071 0.006 .
218 27 27 GLN HB2 H 2.236 0.000 .
219 27 27 GLN HB3 H 2.155 0.006 .
220 27 27 GLN HG2 H 2.532 0.000 .
221 27 27 GLN HG3 H 2.396 0.003 .
222 27 27 GLN HE21 H 7.478 0.009 .
223 27 27 GLN HE22 H 6.797 0.000 .
224 27 27 GLN CA C 58.546 0.000 .
225 27 27 GLN CB C 28.283 0.000 .
226 27 27 GLN CG C 34.289 0.000 .
227 28 28 GLU H H 8.312 0.000 .
228 28 28 GLU HA H 4.055 0.003 .
229 28 28 GLU HB2 H 2.227 0.000 .
230 28 28 GLU HB3 H 2.109 0.006 .
231 28 28 GLU HG2 H 2.602 0.006 .
232 28 28 GLU HG3 H 2.409 0.007 .
233 28 28 GLU CA C 58.698 0.000 .
234 28 28 GLU CB C 28.228 0.000 .
235 28 28 GLU CG C 33.189 0.000 .
236 29 29 CYS H H 8.470 0.008 .
237 29 29 CYS HA H 4.120 0.000 .
238 29 29 CYS HB2 H 3.327 0.000 .
239 29 29 CYS HB3 H 3.153 0.000 .
240 29 29 CYS CA C 58.509 0.000 .
241 29 29 CYS CB C 43.119 0.000 .
242 30 30 GLU H H 8.389 0.002 .
243 30 30 GLU HA H 3.848 0.000 .
244 30 30 GLU HB2 H 2.171 0.000 .
245 30 30 GLU HB3 H 2.094 0.000 .
246 30 30 GLU HG2 H 2.690 0.000 .
247 30 30 GLU HG3 H 2.235 0.000 .
248 30 30 GLU CB C 27.752 0.000 .
249 30 30 GLU CG C 34.242 0.000 .
250 31 31 GLU H H 7.799 0.000 .
251 31 31 GLU HA H 4.094 0.000 .
252 31 31 GLU HB2 H 2.179 0.000 .
253 31 31 GLU HB3 H 2.179 0.000 .
254 31 31 GLU HG2 H 2.596 0.000 .
255 31 31 GLU HG3 H 2.490 0.000 .
256 31 31 GLU CA C 58.801 0.000 .
257 31 31 GLU CB C 28.070 0.000 .
258 31 31 GLU CG C 33.696 0.000 .
259 32 32 ARG H H 7.690 0.006 .
260 32 32 ARG HA H 4.195 0.000 .
261 32 32 ARG HB2 H 1.901 0.000 .
262 32 32 ARG HB3 H 1.901 0.000 .
263 32 32 ARG HG2 H 1.733 0.000 .
264 32 32 ARG HG3 H 1.637 0.004 .
265 32 32 ARG HD2 H 3.169 0.000 .
266 32 32 ARG HD3 H 3.169 0.000 .
267 32 32 ARG HE H 7.184 0.000 .
268 32 32 ARG CA C 57.545 0.000 .
269 32 32 ARG CB C 28.546 0.000 .
270 32 32 ARG CG C 27.233 0.000 .
271 33 33 LEU H H 7.772 0.000 .
272 33 33 LEU HA H 4.255 0.000 .
273 33 33 LEU HB2 H 1.681 0.004 .
274 33 33 LEU HB3 H 1.547 0.000 .
275 33 33 LEU HD1 H 0.818 0.000 .
276 33 33 LEU HD2 H 0.762 0.000 .
277 33 33 LEU CA C 56.220 0.000 .
278 34 34 ARG H H 7.699 0.000 .
279 34 34 ARG HA H 4.295 0.000 .
280 34 34 ARG HB2 H 1.910 0.007 .
281 34 34 ARG HB3 H 1.836 0.000 .
282 34 34 ARG HG2 H 1.689 0.000 .
283 34 34 ARG HG3 H 1.647 0.000 .
284 34 34 ARG HD2 H 3.193 0.000 .
285 34 34 ARG HD3 H 3.193 0.000 .
286 34 34 ARG HE H 7.222 0.003 .
287 34 34 ARG CA C 57.321 0.000 .
288 34 34 ARG CB C 30.416 0.000 .
289 34 34 ARG CG C 26.872 0.000 .
290 35 35 ASP H H 7.917 0.001 .
291 35 35 ASP HA H 4.560 0.000 .
292 35 35 ASP HB2 H 2.862 0.000 .
293 35 35 ASP HB3 H 2.796 0.000 .
294 35 35 ASP CA C 52.862 0.000 .
stop_
save_
save_spectral_peak_list_1
_Saveframe_category spectral_peak_list
_Details .
_Experiment_label '2D NOESY'
_Number_of_spectral_dimensions 2
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 H H
2 H H
stop_
_Sample_label $sample_1
_Sample_conditions_label $sample_conditions_1
_Text_data_format "NMR-STAR v3"
_Text_data
;
>>save_spectral_peak_list_1
>> _Spectral_peak_list.Sf_category spectral_peak_list
>> _Spectral_peak_list.Sf_framecode spectral_peak_list_1
>> _Spectral_peak_list.Entry_ID 30748
>> _Spectral_peak_list.ID 1
>> _Spectral_peak_list.Name .
>> _Spectral_peak_list.Sample_ID 1
>> _Spectral_peak_list.Sample_label $sample_1
>> _Spectral_peak_list.Sample_condition_list_ID 1
>> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
>> _Spectral_peak_list.Chem_shift_reference_ID 1
>> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
>> _Spectral_peak_list.Experiment_ID 2
>> _Spectral_peak_list.Experiment_name '2D NOESY'
>> _Spectral_peak_list.Experiment_class .
>> _Spectral_peak_list.Experiment_type .
>> _Spectral_peak_list.Number_of_spectral_dimensions 2
>> _Spectral_peak_list.Chemical_shift_list .
>> _Spectral_peak_list.Assigned_chem_shift_list_ID 1
>> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
>> _Spectral_peak_list.Details .
>> _Spectral_peak_list.Text_data_format text
>> _Spectral_peak_list.Text_data
>>;
>># Number of dimensions 2
>>#INAME 1 1H
>>#INAME 2 1H
>> 2 3.998 7.913 1 U 4.322e+05 0.00e+00 e 0 59 57 0
>> 3 4.167 7.913 1 U 1.252e+06 0.00e+00 e 0 44 57 0
>> 4 1.204 7.913 1 U 5.763e+05 0.00e+00 e 0 62 57 0
>> 5 1.204 7.990 1 U 1.425e+05 0.00e+00 e 0 62 70 0
>> 6 4.167 7.990 1 U 4.592e+05 0.00e+00 e 0 61 70 0
>> 7 3.998 7.990 1 U 2.265e+05 0.00e+00 e 0 59 70 0
>> 8 4.167 3.998 1 U 2.509e+06 0.00e+00 e 0 61 59 0
>> 9 3.998 1.204 1 U 1.236e+06 0.00e+00 e 0 59 62 0
>> 10 4.167 1.204 1 U 2.572e+06 0.00e+00 e 0 61 62 0
>> 11 2.400 7.990 1 U 4.085e+05 0.00e+00 e 0 80 70 0
>> 12 2.125 7.990 1 U 1.771e+06 0.00e+00 e 0 76 70 0
>> 13 4.217 7.990 1 U 3.045e+05 0.00e+00 e 0 72 70 0
>> 14 4.217 2.125 1 U 6.697e+05 0.00e+00 e 0 72 76 0
>> 15 4.217 2.386 1 U 4.623e+05 0.00e+00 e 0 72 80 0
>> 16 2.400 2.125 1 U 7.378e+04 0.00e+00 e 0 80 76 0
>> 17 4.560 7.917 1 U 4.389e+05 0.00e+00 e 0 598 596 0
>> 18 2.862 7.917 1 U 1.016e+05 0.00e+00 e 0 600 596 0
>> 19 2.796 7.917 1 U 4.718e+05 0.00e+00 e 0 601 596 0
>> 20 4.295 7.699 1 U 2.589e+05 0.00e+00 e 0 572 570 0
>> 22 4.560 2.862 1 U 3.660e+05 0.00e+00 e 0 598 600 0
>> 23 4.560 2.796 1 U 2.542e+05 0.00e+00 e 0 598 601 0
>> 24 2.862 2.796 1 U 1.543e+07 0.00e+00 e 0 600 601 0
>> 25 1.836 7.699 1 U 1.177e+05 0.00e+00 e 0 575 570 0
>> 26 1.689 7.699 1 U 9.327e+04 0.00e+00 e 0 552 522 0
>> 27 1.647 7.699 1 U 9.413e+04 0.00e+00 e 0 531 522 0
>> 28 4.295 3.193 1 U 2.421e+05 0.00e+00 e 0 572 584 0
>> 29 4.295 1.836 1 U 4.684e+05 0.00e+00 e 0 19 22 0
>> 30 4.295 1.689 1 U 7.420e+04 0.00e+00 e 0 19 31 0
>> 31 4.295 1.647 1 U 1.134e+05 0.00e+00 e 0 572 579 0
>> 32 3.193 1.836 1 U 3.999e+05 0.00e+00 e 0 584 575 0
>> 33 3.193 1.689 1 U 8.962e+04 0.00e+00 e 0 129 124 0
>> 34 3.193 1.647 1 U 2.599e+05 0.00e+00 e 0 584 579 0
>> 35 1.836 1.689 1 U 3.638e+05 0.00e+00 e 0 22 31 0
>> 36 1.836 1.647 1 U 4.101e+05 0.00e+00 e 0 575 579 0
>> 37 1.689 1.647 1 U 1.503e+06 0.00e+00 e 0 578 579 0
>> 38 1.836 7.917 1 U 1.660e+05 0.00e+00 e 0 575 596 0
>> 39 4.295 7.917 1 U 9.795e+05 0.00e+00 e 0 572 596 0
>> 40 4.101 8.574 1 U 7.685e+05 0.00e+00 e 0 316 314 0
>> 41 3.900 8.574 1 U 1.561e+06 0.00e+00 e 0 317 314 0
>> 42 4.101 3.900 1 U 7.343e+06 0.00e+00 e 0 316 317 0
>> 43 3.784 8.574 1 U 1.000e+06 0.00e+00 e 0 310 314 0
>> 44 4.161 8.574 1 U 1.033e+06 0.00e+00 e 0 309 314 0
>> 47 4.161 3.784 1 U 3.672e+06 0.00e+00 e 0 309 310 0
>> 48 4.161 7.943 1 U 2.640e+05 0.00e+00 e 0 309 307 0
>> 49 3.784 7.943 1 U 3.697e+05 0.00e+00 e 0 310 307 0
>> 54 4.708 8.101 1 U 7.852e+04 0.00e+00 e 0 108 106 0
>> 55 3.169 8.101 1 U 6.541e+05 0.00e+00 e 0 110 106 0
>> 56 2.949 8.101 1 U 2.240e+05 0.00e+00 e 0 111 106 0
>> 57 4.708 8.400 1 U 4.609e+04 0.00e+00 e 0 108 116 0
>> 58 4.708 8.517 1 U 2.357e+05 0.00e+00 e 0 108 160 0
>> 59 3.853 0.810 1 U 6.254e+04 0.00e+00 e 0 87 90 0
>> 61 1.141 0.810 1 U 1.322e+05 0.00e+00 e 0 97 90 0
>> 62 0.810 8.041 1 U 2.214e+05 0.00e+00 e 0 99 85 0
>> 63 0.810 8.101 1 U 3.922e+05 0.00e+00 e 0 99 106 0
>> 64 1.798 8.101 1 U 2.978e+05 0.00e+00 e 0 89 106 0
>> 65 1.798 8.041 1 U 5.473e+05 0.00e+00 e 0 89 85 0
>> 66 3.853 8.101 1 U 4.472e+04 0.00e+00 e 0 87 106 0
>> 67 3.853 8.041 1 U 2.685e+05 0.00e+00 e 0 87 85 0
>> 68 4.217 8.041 1 U 3.617e+05 0.00e+00 e 0 72 85 0
>> 69 3.853 1.141 1 U 1.846e+05 0.00e+00 e 0 87 97 0
>> 71 1.798 0.810 1 U 1.172e+06 0.00e+00 e 0 89 90 0
>> 72 0.786 8.041 1 U 2.396e+05 0.00e+00 e 0 90 85 0
>> 73 1.571 8.041 1 U 4.571e+05 0.00e+00 e 0 96 85 0
>> 74 1.948 8.400 1 U 1.632e+06 0.00e+00 e 0 122 116 0
>> 75 1.692 8.400 1 U 1.640e+05 0.00e+00 e 0 124 116 0
>> 76 1.493 8.400 1 U 1.588e+04 0.00e+00 e 0 125 116 0
>> 77 3.975 8.400 1 U 3.704e+05 0.00e+00 e 0 118 116 0
>> 78 2.949 8.400 1 U 2.292e+05 0.00e+00 e 0 111 116 0
>> 79 3.169 8.400 1 U 2.162e+05 0.00e+00 e 0 110 116 0
>> 80 4.217 8.400 1 U 8.680e+04 0.00e+00 e 0 72 116 0
>> 81 3.975 1.948 1 U 5.737e+05 0.00e+00 e 0 118 122 0
>> 82 3.242 1.948 1 U 2.117e+05 0.00e+00 e 0 128 122 0
>> 83 3.175 1.948 1 U 3.412e+05 0.00e+00 e 0 129 122 0
>> 84 3.242 1.692 1 U 3.168e+05 0.00e+00 e 0 128 124 0
>> 85 3.175 1.692 1 U 1.764e+05 0.00e+00 e 0 129 124 0
>> 86 3.975 1.692 1 U 2.227e+05 0.00e+00 e 0 118 124 0
>> 87 3.975 1.493 1 U 2.001e+05 0.00e+00 e 0 118 125 0
>> 88 3.175 1.493 1 U 1.890e+05 0.00e+00 e 0 129 125 0
>> 89 3.242 1.493 1 U 3.031e+05 0.00e+00 e 0 128 125 0
>> 90 0.762 7.772 1 U 8.181e+04 0.00e+00 e 0 558 548 0
>> 91 0.818 7.772 1 U 9.222e+04 0.00e+00 e 0 557 548 0
>> 92 4.255 7.772 1 U 3.303e+05 0.00e+00 e 0 550 548 0
>> 93 4.255 7.699 1 U 1.122e+05 0.00e+00 e 0 550 570 0
>> 94 1.733 7.772 1 U 4.809e+05 0.00e+00 e 0 530 548 0
>> 95 1.547 7.772 1 U 5.259e+05 0.00e+00 e 0 553 548 0
>> 96 1.679 7.772 1 U 1.072e+06 0.00e+00 e 0 552 548 0
>> 97 4.255 1.679 1 U 2.878e+05 0.00e+00 e 0 550 552 0
>> 98 4.255 1.547 1 U 1.031e+06 0.00e+00 e 0 550 553 0
>> 100 4.255 0.818 1 U 2.348e+05 0.00e+00 e 0 550 557 0
>> 101 4.255 0.762 1 U 1.307e+06 0.00e+00 e 0 550 558 0
>> 102 1.679 1.547 1 U 4.960e+06 0.00e+00 e 0 552 553 0
>> 104 1.679 0.818 1 U 4.331e+05 0.00e+00 e 0 552 557 0
>> 105 1.679 0.762 1 U 3.427e+05 0.00e+00 e 0 552 558 0
>> 107 1.547 0.818 1 U 3.702e+05 0.00e+00 e 0 553 557 0
>> 108 1.547 0.762 1 U 4.780e+05 0.00e+00 e 0 553 558 0
>> 111 0.818 0.762 1 U 5.633e+05 0.00e+00 e 0 99 90 0
>> 112 4.354 8.517 1 U 5.935e+05 0.00e+00 e 0 162 160 0
>> 113 3.487 8.517 1 U 7.994e+05 0.00e+00 e 0 164 160 0
>> 114 3.431 8.517 1 U 1.287e+06 0.00e+00 e 0 165 160 0
>> 115 3.431 8.633 1 U 3.695e+05 0.00e+00 e 0 165 184 0
>> 116 3.487 8.633 1 U 4.918e+05 0.00e+00 e 0 164 184 0
>> 117 3.276 8.633 1 U 9.487e+05 0.00e+00 e 0 188 184 0
>> 118 2.981 8.633 1 U 3.722e+05 0.00e+00 e 0 189 184 0
>> 119 4.354 7.664 1 U 1.903e+05 0.00e+00 e 0 162 174 0
>> 120 3.487 7.664 1 U 3.365e+05 0.00e+00 e 0 164 174 0
>> 121 3.431 7.664 1 U 1.712e+05 0.00e+00 e 0 165 174 0
>> 122 4.354 7.270 1 U 3.630e+05 0.00e+00 e 0 162 173 0
>> 123 3.487 7.270 1 U 1.766e+05 0.00e+00 e 0 164 173 0
>> 124 3.431 7.270 1 U 2.948e+05 0.00e+00 e 0 165 173 0
>> 125 4.241 8.633 1 U 1.028e+05 0.00e+00 e 0 186 184 0
>> 127 3.276 8.044 1 U 8.034e+04 0.00e+00 e 0 188 194 0
>> 128 8.633 8.044 1 U 9.942e+04 0.00e+00 e 0 184 194 0
>> 129 4.029 8.044 1 U 1.540e+05 0.00e+00 e 0 196 194 0
>> 131 2.375 8.044 1 U 6.786e+04 0.00e+00 e 0 203 194 0
>> 132 2.257 8.044 1 U 5.545e+05 0.00e+00 e 0 198 194 0
>> 133 2.117 8.044 1 U 1.139e+06 0.00e+00 e 0 76 85 0
>> 135 4.029 2.375 1 U 3.273e+05 0.00e+00 e 0 196 203 0
>> 136 4.029 2.257 1 U 1.924e+05 0.00e+00 e 0 196 198 0
>> 137 4.029 2.117 1 U 4.051e+05 0.00e+00 e 0 196 199 0
>> 141 2.375 2.257 1 U 7.649e+05 0.00e+00 e 0 203 198 0
>> 142 2.375 2.117 1 U 4.326e+05 0.00e+00 e 0 203 199 0
>> 143 2.257 2.117 1 U 9.581e+05 0.00e+00 e 0 198 199 0
>> 144 8.044 7.249 1 U 9.720e+04 0.00e+00 e 0 194 212 0
>> 145 4.029 7.249 1 U 7.674e+04 0.00e+00 e 0 196 212 0
>> 146 3.877 7.249 1 U 2.840e+05 0.00e+00 e 0 214 212 0
>> 147 1.002 7.249 1 U 6.756e+05 0.00e+00 e 0 217 212 0
>> 148 0.827 7.249 1 U 1.013e+05 0.00e+00 e 0 218 212 0
>> 149 2.028 7.249 1 U 4.222e+05 0.00e+00 e 0 216 212 0
>> 150 3.877 2.028 1 U 3.839e+05 0.00e+00 e 0 214 216 0
>> 151 3.877 1.002 1 U 9.511e+05 0.00e+00 e 0 214 217 0
>> 152 3.877 0.827 1 U 5.998e+05 0.00e+00 e 0 214 218 0
>> 153 2.028 1.002 1 U 1.231e+06 0.00e+00 e 0 216 217 0
>> 154 2.028 0.827 1 U 2.261e+05 0.00e+00 e 0 216 218 0
>> 155 1.002 0.827 1 U 3.463e+05 0.00e+00 e 0 217 218 0
>> 156 4.264 9.086 1 U 2.644e+05 0.00e+00 e 0 291 289 0
>> 157 4.264 7.943 1 U 1.308e+05 0.00e+00 e 0 291 307 0
>> 158 2.085 9.086 1 U 7.977e+05 0.00e+00 e 0 295 289 0
>> 159 1.941 9.086 3 U 1.245e+05 0.00e+00 e 0 278 289 0
>> 161 2.085 7.943 1 U 7.023e+04 0.00e+00 e 0 295 307 0
>> 162 4.264 2.085 1 U 5.923e+05 0.00e+00 e 0 291 295 0
>> 165 4.448 9.086 1 U 3.876e+05 0.00e+00 e 0 275 289 0
>> 166 4.448 2.338 1 U 1.325e+06 0.00e+00 e 0 275 277 0
>> 167 3.597 2.338 1 U 4.004e+05 0.00e+00 e 0 284 277 0
>> 168 3.487 2.338 1 U 3.245e+05 0.00e+00 e 0 285 277 0
>> 169 3.487 1.991 1 U 8.268e+05 0.00e+00 e 0 285 283 0
>> 170 3.487 1.941 1 U 2.767e+05 0.00e+00 e 0 285 278 0
>> 171 3.597 1.991 1 U 3.901e+05 0.00e+00 e 0 284 283 0
>> 172 3.597 1.941 1 U 7.915e+05 0.00e+00 e 0 284 278 0
>> 173 4.448 1.991 1 U 2.294e+05 0.00e+00 e 0 275 283 0
>> 174 4.448 1.941 1 U 7.851e+05 0.00e+00 e 0 275 278 0
>> 175 2.338 1.991 1 U 1.211e+06 0.00e+00 e 0 277 283 0
>> 177 2.338 1.941 1 U 3.377e+06 0.00e+00 e 0 277 278 0
>> 178 9.086 7.943 1 U 2.000e+05 0.00e+00 e 0 289 307 0
>> 179 9.008 7.913 1 U 4.390e+05 0.00e+00 e 0 42 57 0
>> 180 2.058 9.008 1 U 4.549e+05 0.00e+00 e 0 47 42 0
>> 181 2.095 9.008 1 U 1.707e+05 0.00e+00 e 0 46 42 0
>> 182 2.430 9.008 1 U 4.035e+05 0.00e+00 e 0 52 42 0
>> 183 4.177 9.008 1 U 4.637e+05 0.00e+00 e 0 44 42 0
>> 184 4.177 2.430 1 U 5.467e+05 0.00e+00 e 0 44 52 0
>> 185 4.177 2.095 1 U 1.056e+06 0.00e+00 e 0 44 46 0
>> 186 4.177 2.058 1 U 3.425e+05 0.00e+00 e 0 44 47 0
>> 187 2.430 2.095 1 U 3.030e+05 0.00e+00 e 0 52 46 0
>> 188 2.430 2.058 1 U 6.326e+05 0.00e+00 e 0 52 47 0
>> 190 2.430 7.913 1 U 3.034e+05 0.00e+00 e 0 52 57 0
>> 191 2.095 7.913 1 U 6.848e+04 0.00e+00 e 0 46 57 0
>> 192 2.058 7.913 1 U 5.863e+04 0.00e+00 e 0 47 57 0
>> 193 4.293 8.628 1 U 7.117e+05 0.00e+00 e 0 19 17 0
>> 196 2.992 1.686 1 U 1.660e+05 0.00e+00 e 0 35 31 0
>> 199 4.293 1.885 1 U 6.379e+05 0.00e+00 e 0 19 21 0
>> 200 4.293 1.853 1 U 3.247e+05 0.00e+00 e 0 19 22 0
>> 201 4.293 1.686 1 U 1.282e+05 0.00e+00 e 0 19 31 0
>> 202 4.293 1.471 1 U 1.737e+05 0.00e+00 e 0 19 25 0
>> 203 4.293 1.432 1 U 1.000e+05 0.00e+00 e 0 19 26 0
>> 205 1.885 1.853 1 U 1.022e+07 0.00e+00 e 0 21 22 0
>> 206 1.885 1.686 1 U 8.006e+04 0.00e+00 e 0 21 31 0
>> 207 1.885 1.471 1 U 2.797e+05 0.00e+00 e 0 21 25 0
>> 208 1.686 1.471 1 U 7.162e+05 0.00e+00 e 0 31 25 0
>> 210 1.885 1.432 1 U 1.754e+05 0.00e+00 e 0 21 26 0
>> 211 1.885 8.628 1 U 7.862e+05 0.00e+00 e 0 21 17 0
>> 212 1.853 8.628 1 U 8.110e+05 0.00e+00 e 0 22 17 0
>> 213 1.471 8.628 1 U 3.468e+05 0.00e+00 e 0 25 17 0
>> 215 1.432 8.628 1 U 1.211e+05 0.00e+00 e 0 26 17 0
>> 217 4.293 9.008 1 U 8.244e+05 0.00e+00 e 0 19 42 0
>> 218 1.885 9.008 1 U 2.227e+05 0.00e+00 e 0 21 42 0
>> 219 4.452 8.628 1 U 8.956e+05 0.00e+00 e 0 4 17 0
>> 220 8.628 7.990 2 U 3.417e+05 0.00e+00 e 0 17 2 0
>> 222 8.400 8.101 1 U 3.045e+05 0.00e+00 e 0 116 106 0
>> 223 4.075 8.517 1 U 1.353e+05 0.00e+00 e 0 144 160 0
>> 224 4.075 8.011 1 U 2.776e+05 0.00e+00 e 0 144 142 0
>> 225 2.213 8.011 1 U 1.041e+06 0.00e+00 e 0 148 142 0
>> 226 2.421 8.011 1 U 6.849e+04 0.00e+00 e 0 151 142 0
>> 227 2.557 8.011 1 U 1.591e+05 0.00e+00 e 0 150 142 0
>> 228 1.948 8.011 1 U 6.124e+05 0.00e+00 e 0 122 142 0
>> 229 3.975 8.011 1 U 7.445e+04 0.00e+00 e 0 118 142 0
>> 231 4.075 2.421 1 U 2.457e+05 0.00e+00 e 0 144 151 0
>> 232 4.075 2.213 1 U 6.268e+05 0.00e+00 e 0 144 148 0
>> 236 8.517 8.011 1 U 1.624e+05 0.00e+00 e 0 160 142 0
>> 237 8.400 8.011 1 U 1.821e+05 0.00e+00 e 0 116 142 0
>> 238 2.213 8.517 1 U 1.097e+06 0.00e+00 e 0 148 160 0
>> 239 4.708 3.169 1 U 2.600e+05 0.00e+00 e 0 108 110 0
>> 240 4.708 2.949 1 U 5.245e+05 0.00e+00 e 0 108 111 0
>> 241 3.169 2.949 1 U 3.423e+06 0.00e+00 e 0 110 111 0
>> 242 3.276 2.981 1 U 2.208e+06 0.00e+00 e 0 188 189 0
>> 243 4.241 2.981 1 U 3.673e+05 0.00e+00 e 0 186 189 0
>> 249 1.329 7.882 1 U 2.796e+04 0.00e+00 e 0 256 248 0
>> 250 1.218 7.882 1 U 1.736e+04 0.00e+00 e 0 257 248 0
>> 251 1.910 7.882 1 U 3.012e+05 0.00e+00 e 0 252 248 0
>> 252 4.883 7.882 1 U 1.838e+05 0.00e+00 e 0 250 248 0
>> 265 2.996 1.910 1 U 1.398e+05 0.00e+00 e 0 35 21 0
>> 267 2.996 1.329 1 U 2.255e+05 0.00e+00 e 0 264 256 0
>> 268 2.996 1.218 1 U 1.533e+05 0.00e+00 e 0 264 257 0
>> 269 2.851 1.490 1 U 5.807e+04 0.00e+00 e 0 265 253 0
>> 272 2.851 1.218 1 U 5.504e+04 0.00e+00 e 0 265 257 0
>> 279 2.996 2.851 1 U 1.749e+06 0.00e+00 e 0 264 265 0
>> 280 4.254 7.909 1 U 2.519e+05 0.00e+00 e 0 232 230 0
>> 282 2.409 8.887 1 U 1.423e+05 0.00e+00 e 0 331 321 0
>> 284 2.052 8.887 1 U 2.381e+05 0.00e+00 e 0 326 321 0
>> 285 3.900 8.887 1 U 5.216e+05 0.00e+00 e 0 317 321 0
>> 286 4.114 2.409 1 U 8.075e+04 0.00e+00 e 0 323 331 0
>> 287 4.114 2.122 1 U 1.326e+06 0.00e+00 e 0 323 325 0
>> 288 4.114 2.052 1 U 1.495e+05 0.00e+00 e 0 323 326 0
>> 289 2.409 2.122 1 U 1.061e+05 0.00e+00 e 0 80 76 0
>> 290 2.409 2.052 1 U 6.366e+05 0.00e+00 e 0 331 326 0
>> 291 2.122 2.052 1 U 4.630e+06 0.00e+00 e 0 325 326 0
>> 292 4.195 7.686 1 U 3.540e+05 0.00e+00 e 0 524 522 0
>> 294 1.901 7.686 1 U 3.274e+05 0.00e+00 e 0 528 522 0
>> 295 1.733 7.686 1 U 9.660e+04 0.00e+00 e 0 530 522 0
>> 296 1.635 7.686 1 U 6.729e+04 0.00e+00 e 0 531 522 0
>> 297 4.195 3.169 1 U 1.958e+05 0.00e+00 e 0 524 536 0
>> 298 4.195 1.901 1 U 7.034e+05 0.00e+00 e 0 524 528 0
>> 299 4.195 1.733 1 U 2.215e+05 0.00e+00 e 0 524 530 0
>> 300 4.195 1.635 1 U 6.389e+04 0.00e+00 e 0 524 531 0
>> 301 3.169 1.901 1 U 1.443e+05 0.00e+00 e 0 536 528 0
>> 302 3.169 1.733 1 U 4.821e+05 0.00e+00 e 0 536 530 0
>> 303 3.169 1.635 1 U 3.398e+05 0.00e+00 e 0 536 531 0
>> 304 1.901 1.733 1 U 8.703e+05 0.00e+00 e 0 375 377 0
>> 305 1.901 1.635 1 U 1.126e+05 0.00e+00 e 0 252 262 0
>> 306 1.733 1.635 1 U 1.035e+06 0.00e+00 e 0 530 531 0
>> 307 1.901 7.772 1 U 1.489e+06 0.00e+00 e 0 401 421 0
>> 311 2.490 7.799 1 U 1.334e+05 0.00e+00 e 0 516 507 0
>> 312 2.596 7.799 1 U 1.559e+05 0.00e+00 e 0 515 507 0
>> 313 4.094 7.799 1 U 4.700e+05 0.00e+00 e 0 509 507 0
>> 314 4.094 2.596 1 U 2.484e+05 0.00e+00 e 0 509 515 0
>> 315 4.094 2.490 1 U 2.970e+05 0.00e+00 e 0 509 516 0
>> 318 2.596 2.490 1 U 8.335e+06 0.00e+00 e 0 515 516 0
>> 319 2.596 2.179 1 U 3.234e+05 0.00e+00 e 0 515 513 0
>> 323 2.490 2.179 1 U 0.000e+00 0.00e+00 e 0 516 513 0
>> 324 4.195 7.772 1 U 2.741e+05 0.00e+00 e 0 524 548 0
>> 325 2.179 7.799 1 U 1.346e+06 0.00e+00 e 0 513 507 0
>> 326 4.094 2.179 1 U 6.785e+05 0.00e+00 e 0 509 513 0
>> 327 4.094 7.686 1 U 1.126e+05 0.00e+00 e 0 509 522 0
>> 328 2.179 7.686 1 U 2.671e+05 0.00e+00 e 0 513 522 0
>> 329 8.390 7.799 1 U 2.963e+05 0.00e+00 e 0 492 507 0
>> 330 2.690 8.390 1 U 7.184e+05 0.00e+00 e 0 500 492 0
>> 331 2.094 8.390 1 U 3.158e+05 0.00e+00 e 0 497 492 0
>> 332 3.848 8.390 1 U 3.480e+05 0.00e+00 e 0 494 492 0
>> 333 2.094 7.799 1 U 2.563e+05 0.00e+00 e 0 497 507 0
>> 336 3.848 2.094 1 U 4.796e+05 0.00e+00 e 0 494 497 0
>> 337 2.690 2.094 1 U 4.687e+05 0.00e+00 e 0 500 497 0
>> 338 4.120 8.467 1 U 2.581e+05 0.00e+00 e 0 397 395 0
>> 339 3.327 8.467 1 U 5.989e+05 0.00e+00 e 0 486 482 0
>> 340 3.153 8.467 1 U 6.397e+05 0.00e+00 e 0 487 482 0
>> 341 3.153 8.390 1 U 6.037e+04 0.00e+00 e 0 110 116 0
>> 342 3.327 8.390 1 U 2.032e+05 0.00e+00 e 0 486 492 0
>> 343 4.120 8.390 1 U 1.468e+05 0.00e+00 e 0 397 431 0
>> 344 4.120 3.327 1 U 3.584e+05 0.00e+00 e 0 484 486 0
>> 345 4.120 3.153 1 U 3.441e+05 0.00e+00 e 0 484 487 0
>> 346 3.327 3.153 1 U 2.671e+06 0.00e+00 e 0 486 487 0
>> 347 4.075 7.962 1 U 4.900e+05 0.00e+00 e 0 371 369 0
>> 348 1.917 7.962 1 U 1.914e+06 0.00e+00 e 0 375 369 0
>> 349 1.748 7.962 1 U 3.396e+05 0.00e+00 e 0 377 369 0
>> 350 1.586 7.962 1 U 1.408e+05 0.00e+00 e 0 378 369 0
>> 351 4.075 1.917 1 U 1.112e+06 0.00e+00 e 0 371 375 0
>> 352 4.075 1.748 1 U 1.731e+05 0.00e+00 e 0 371 377 0
>> 353 4.075 1.586 1 U 3.793e+05 0.00e+00 e 0 371 378 0
>> 354 3.238 1.917 1 U 1.340e+05 0.00e+00 e 0 383 375 0
>> 355 3.238 1.748 1 U 3.162e+05 0.00e+00 e 0 383 377 0
>> 356 3.238 1.586 1 U 6.368e+05 0.00e+00 e 0 383 378 0
>> 357 1.917 1.748 1 U 9.368e+05 0.00e+00 e 0 375 377 0
>> 358 1.917 1.586 1 U 7.585e+05 0.00e+00 e 0 375 378 0
>> 359 1.748 1.586 1 U 2.890e+06 0.00e+00 e 0 377 378 0
>> 362 1.631 8.487 1 U 1.532e+05 0.00e+00 e 0 404 395 0
>> 363 1.766 8.487 1 U 2.513e+05 0.00e+00 e 0 377 395 0
>> 364 1.903 8.487 1 U 2.526e+06 0.00e+00 e 0 375 395 0
>> 365 4.130 8.487 1 U 3.714e+05 0.00e+00 e 0 397 395 0
>> 367 4.130 3.208 1 U 2.130e+05 0.00e+00 e 0 397 409 0
>> 368 4.130 1.903 1 U 6.673e+05 0.00e+00 e 0 397 401 0
>> 369 4.130 1.755 1 U 2.587e+05 0.00e+00 e 0 397 403 0
>> 370 4.130 1.631 1 U 1.231e+05 0.00e+00 e 0 397 404 0
>> 372 3.219 1.903 1 U 4.096e+05 0.00e+00 e 0 383 375 0
>> 373 3.219 1.755 1 U 5.602e+05 0.00e+00 e 0 383 377 0
>> 374 3.219 1.635 2 U 3.703e+05 0.00e+00 e 0 409 404 0
>> 376 1.903 1.755 1 U 1.404e+06 0.00e+00 e 0 375 377 0
>> 377 1.903 1.631 1 U 1.385e+05 0.00e+00 e 0 252 262 0
>> 379 1.766 1.631 1 U 1.840e+06 0.00e+00 e 0 403 404 0
>> 381 4.075 8.487 1 U 1.402e+05 0.00e+00 e 0 371 395 0
>> 382 8.487 7.962 1 U 5.559e+05 0.00e+00 e 0 395 369 0
>> 383 8.487 7.768 1 U 4.331e+04 0.00e+00 e 0 395 421 0
>> 385 3.129 7.768 1 U 4.119e+05 0.00e+00 e 0 426 421 0
>> 386 3.605 7.768 1 U 4.684e+05 0.00e+00 e 0 425 421 0
>> 387 4.298 7.768 1 U 1.944e+05 0.00e+00 e 0 423 421 0
>> 388 4.298 8.383 1 U 1.406e+05 0.00e+00 e 0 423 431 0
>> 389 3.605 8.383 1 U 4.860e+05 0.00e+00 e 0 425 431 0
>> 390 3.129 8.383 1 U 1.573e+05 0.00e+00 e 0 426 431 0
>> 393 4.298 3.129 1 U 8.966e+05 0.00e+00 e 0 423 426 0
>> 394 3.605 3.129 1 U 3.280e+06 0.00e+00 e 0 425 426 0
>> 395 8.383 7.768 1 U 2.952e+05 0.00e+00 e 0 431 421 0
>> 396 8.383 8.069 1 U 1.322e+05 0.00e+00 e 0 431 449 0
>> 398 3.744 8.383 1 U 3.406e+05 0.00e+00 e 0 433 431 0
>> 399 2.416 8.383 3 U 3.720e+05 0.00e+00 e 0 439 431 0
>> 400 2.283 8.383 1 U 4.735e+05 0.00e+00 e 0 435 431 0
>> 401 2.179 8.383 1 U 2.226e+05 0.00e+00 e 0 436 431 0
>> 402 3.744 2.416 3 U 9.705e+04 0.00e+00 e 0 433 439 0
>> 403 3.744 2.283 1 U 6.198e+05 0.00e+00 e 0 433 435 0
>> 404 3.744 2.179 1 U 1.213e+05 0.00e+00 e 0 433 436 0
>> 405 2.416 2.283 3 U 3.057e+06 0.00e+00 e 0 439 435 0
>> 406 2.416 2.179 3 U 0.000e+00 0.00e+00 e 0 439 436 0
>> 407 2.283 2.179 1 U 1.305e+06 0.00e+00 e 0 435 436 0
>> 408 4.063 8.069 1 U 1.988e+05 0.00e+00 e 0 451 449 0
>> 409 2.532 8.069 1 U 5.464e+04 0.00e+00 e 0 457 449 0
>> 411 2.236 8.069 1 U 3.934e+05 0.00e+00 e 0 453 449 0
>> 412 2.164 8.069 1 U 5.751e+05 0.00e+00 e 0 436 449 0
>> 413 4.063 2.532 1 U 7.090e+04 0.00e+00 e 0 144 150 0
>> 414 4.063 2.395 1 U 5.003e+05 0.00e+00 e 0 338 345 0
>> 415 4.063 2.236 1 U 3.026e+05 0.00e+00 e 0 144 148 0
>> 416 4.063 2.150 1 U 5.304e+05 0.00e+00 e 0 353 357 0
>> 417 2.532 2.395 1 U 1.297e+06 0.00e+00 e 0 457 458 0
>> 418 2.532 2.236 1 U 0.000e+00 0.00e+00 e 0 457 453 0
>> 419 2.532 2.150 1 U 2.757e+05 0.00e+00 e 0 457 454 0
>> 420 2.395 2.236 1 U 4.024e+05 0.00e+00 e 0 458 453 0
>> 422 2.236 2.150 1 U 9.877e+05 0.00e+00 e 0 453 454 0
>> 423 4.053 8.312 1 U 8.768e+05 0.00e+00 e 0 469 467 0
>> 424 8.312 8.069 1 U 2.569e+05 0.00e+00 e 0 467 449 0
>> 425 2.605 8.312 1 U 7.221e+05 0.00e+00 e 0 475 467 0
>> 426 2.416 8.312 1 U 2.126e+05 0.00e+00 e 0 476 467 0
>> 427 2.227 8.312 1 U 1.250e+06 0.00e+00 e 0 471 467 0
>> 428 2.106 8.312 1 U 4.915e+05 0.00e+00 e 0 472 467 0
>> 429 4.053 2.605 1 U 1.492e+05 0.00e+00 e 0 469 475 0
>> 430 4.053 2.402 1 U 2.936e+04 0.00e+00 e 0 338 345 0
>> 431 4.053 2.106 1 U 2.842e+05 0.00e+00 e 0 338 340 0
>> 432 4.053 2.227 1 U 3.609e+05 0.00e+00 e 0 353 361 0
>> 433 2.605 2.402 1 U 1.497e+05 0.00e+00 e 0 475 476 0
>> 434 2.605 2.227 1 U 1.488e+05 0.00e+00 e 0 475 471 0
>> 435 2.605 2.106 1 U 5.226e+05 0.00e+00 e 0 475 472 0
>> 437 2.416 2.106 1 U 6.763e+04 0.00e+00 e 0 52 46 0
>> 438 2.227 2.106 1 U 1.144e+06 0.00e+00 e 0 361 357 0
>> 439 2.164 8.312 1 U 4.337e+05 0.00e+00 e 0 454 467 0
>> 440 2.106 8.467 1 U 1.914e+05 0.00e+00 e 0 472 482 0
>> 441 2.227 8.467 1 U 3.268e+05 0.00e+00 e 0 471 482 0
>> 443 3.975 3.175 1 U 2.159e+05 0.00e+00 e 0 118 129 0
>> 444 3.242 3.175 1 U 3.545e+06 0.00e+00 e 0 128 129 0
>> 445 2.098 8.915 1 U 3.121e+05 0.00e+00 e 0 340 336 0
>> 446 2.415 8.915 1 U 2.535e+05 0.00e+00 e 0 331 336 0
>> 447 2.459 8.915 1 U 1.436e+05 0.00e+00 e 0 344 336 0
>> 448 4.064 8.915 1 U 2.056e+05 0.00e+00 e 0 338 336 0
>> 449 4.064 2.459 1 U 1.559e+05 0.00e+00 e 0 338 344 0
>> 450 4.064 2.415 1 U 1.853e+05 0.00e+00 e 0 144 151 0
>> 451 4.064 2.098 1 U 6.500e+05 0.00e+00 e 0 338 340 0
>> 453 2.459 2.098 1 U 4.232e+05 0.00e+00 e 0 202 199 0
>> 454 2.415 2.098 1 U 3.440e+05 0.00e+00 e 0 52 46 0
>> 455 4.114 8.887 1 U 8.722e+05 0.00e+00 e 0 316 321 0
>> 458 2.122 8.887 1 U 5.886e+05 0.00e+00 e 0 325 321 0
>> 465 4.051 8.106 1 U 9.030e+04 0.00e+00 e 0 338 351 0
>> 468 2.213 8.106 1 U 2.708e+04 0.00e+00 e 0 361 351 0
>> 469 2.125 8.106 1 U 1.013e+05 0.00e+00 e 0 357 351 0
>> 471 4.051 2.213 1 U 3.893e+05 0.00e+00 e 0 353 361 0
>> 473 4.051 2.125 1 U 1.450e+05 0.00e+00 e 0 353 357 0
>> 477 2.125 7.962 1 U 6.053e+05 0.00e+00 e 0 357 369 0
>> 478 3.175 7.483 1 U 6.146e+05 0.00e+00 e 0 129 132 0
>> 479 3.242 7.483 1 U 1.149e+05 0.00e+00 e 0 128 132 0
>> 480 1.948 7.483 1 U 2.578e+05 0.00e+00 e 0 122 132 0
>> 481 1.692 7.483 1 U 9.214e+04 0.00e+00 e 0 124 132 0
>> 482 1.493 7.483 1 U 1.943e+05 0.00e+00 e 0 125 132 0
>> 483 3.238 7.452 1 U 1.515e+06 0.00e+00 e 0 383 385 0
>> 484 1.917 7.452 1 U 3.818e+05 0.00e+00 e 0 375 385 0
>> 486 1.586 7.452 1 U 5.052e+04 0.00e+00 e 0 378 385 0
>> 489 2.851 1.329 1 U 1.736e+05 0.00e+00 e 0 265 256 0
>> 491 1.903 7.400 1 U 2.379e+05 0.00e+00 e 0 401 411 0
>> 492 1.763 7.399 1 U 1.014e+05 0.00e+00 e 0 403 411 0
>> 493 1.631 7.399 1 U 1.680e+05 0.00e+00 e 0 404 411 0
>> 494 3.218 7.399 1 U 8.773e+05 0.00e+00 e 0 409 411 0
>> 495 3.169 7.184 1 U 7.060e+05 0.00e+00 e 0 536 538 0
>> 496 1.901 7.184 1 U 1.544e+05 0.00e+00 e 0 528 538 0
>> 497 1.733 7.184 1 U 3.909e+04 0.00e+00 e 0 530 538 0
>> 498 1.635 7.184 1 U 1.168e+05 0.00e+00 e 0 531 538 0
>> 499 1.900 7.699 1 U 1.124e+05 0.00e+00 e 0 528 522 0
>> 500 3.193 7.224 1 U 5.041e+05 0.00e+00 e 0 584 586 0
>> 503 1.689 7.224 1 U 1.202e+05 0.00e+00 e 0 578 586 0
>> 504 1.647 7.224 1 U 5.717e+04 0.00e+00 e 0 579 586 0
>> 505 3.193 1.900 1 U 1.821e+05 0.00e+00 e 0 584 574 0
>> 506 4.295 1.900 1 U 2.460e+05 0.00e+00 e 0 19 21 0
>> 509 4.883 3.597 1 U 1.086e+06 0.00e+00 e 0 250 284 0
>> 510 4.883 3.487 1 U 6.691e+05 0.00e+00 e 0 250 285 0
>> 511 4.708 3.487 1 U 3.588e+05 0.00e+00 e 0 108 164 0
>> 512 4.708 3.431 1 U 5.437e+05 0.00e+00 e 0 108 165 0
>> 513 4.354 3.487 1 U 3.762e+05 0.00e+00 e 0 162 164 0
>> 514 4.354 3.431 1 U 9.087e+05 0.00e+00 e 0 162 165 0
>> 515 3.487 3.431 1 U 2.892e+06 0.00e+00 e 0 164 165 0
>> 516 4.354 1.002 4 U 1.119e+05 0.00e+00 e 0 162 217 0
>> 517 4.254 7.882 1 U 1.297e+05 0.00e+00 e 0 232 248 0
>> 518 4.053 8.467 1 U 2.142e+05 0.00e+00 e 0 469 482 0
>> 520 3.853 1.798 1 U 1.899e+05 0.00e+00 e 0 87 89 0
>> 528 2.268 7.909 1 U 3.351e+05 0.00e+00 e 0 240 230 0
>> 530 1.593 7.909 1 U 1.046e+05 0.00e+00 e 0 235 230 0
>> 531 1.629 7.909 1 U 3.865e+05 0.00e+00 e 0 234 230 0
>> 532 4.254 1.629 1 U 3.478e+04 0.00e+00 e 0 186 234 0
>> 533 4.254 1.593 1 U 2.093e+04 0.00e+00 e 0 186 235 0
>> 534 4.254 2.268 1 U 1.242e+05 0.00e+00 e 0 232 240 0
>> 537 1.629 2.268 1 U 3.493e+04 0.00e+00 e 0 234 240 0
>> 539 1.593 2.268 1 U 3.134e+05 0.00e+00 e 0 235 240 0
>> 542 0.827 7.909 1 U 6.531e+04 0.00e+00 e 0 218 230 0
>> 544 1.622 7.882 1 U 1.102e+05 0.00e+00 e 0 234 248 0
>> 545 4.883 1.910 1 U 9.924e+05 0.00e+00 e 0 250 252 0
>> 546 4.883 1.490 1 U 1.121e+05 0.00e+00 e 0 250 253 0
>> 547 4.883 1.622 1 U 1.950e+05 0.00e+00 e 0 250 262 0
>> 550 1.910 1.490 1 U 3.018e+05 0.00e+00 e 0 252 253 0
>> 551 1.910 1.622 1 U 3.803e+05 0.00e+00 e 0 252 262 0
>> 559 1.329 1.218 1 U 1.313e+06 0.00e+00 e 0 256 257 0
>> 562 2.996 1.490 1 U 1.490e+05 0.00e+00 e 0 35 25 0
>> 563 2.851 1.910 1 U 4.914e+04 0.00e+00 e 0 265 252 0
>> 564 7.909 7.249 1 U 2.038e+05 0.00e+00 e 0 230 212 0
>> 565 4.075 8.383 2 U 1.088e+05 0.00e+00 e 0 451 492 0
>> 566 3.900 7.962 2 U 6.908e+04 0.00e+00 e 0 317 307 0
>> 569 3.487 7.882 2 U 1.025e+05 0.00e+00 e 0 285 248 0
>> 570 3.784 2.122 4 U 5.628e+05 0.00e+00 e 0 0 0 0
>> 571 3.900 2.122 4 U 7.180e+05 0.00e+00 e 0 0 0 0
>> 572 3.900 2.338 4 U 6.658e+05 0.00e+00 e 0 0 0 0
>> 573 3.900 1.910 4 U 7.500e+04 0.00e+00 e 0 0 0 0
>> 576 4.452 2.571 1 U 5.708e+05 0.00e+00 e 0 4 10 0
>> 579 2.058 1.728 4 U 4.731e+05 0.00e+00 e 0 0 0 0
>> 580 2.256 0.998 3 U 1.785e+05 0.00e+00 e 0 198 217 0
>> 581 4.167 0.810 4 U 2.301e+05 0.00e+00 e 0 0 0 0
>> 582 1.970 8.915 1 U 3.123e+05 0.00e+00 e 0 341 336 0
>> 583 2.052 8.915 1 U 6.454e+04 0.00e+00 e 0 326 336 0
>> 584 4.114 8.915 1 U 2.290e+05 0.00e+00 e 0 323 336 0
>> 585 4.064 1.970 1 U 8.746e+05 0.00e+00 e 0 338 341 0
>> 586 2.459 1.970 1 U 2.224e+05 0.00e+00 e 0 344 341 0
>> 587 2.415 1.970 1 U 1.722e+05 0.00e+00 e 0 345 341 0
>> 588 2.098 1.970 1 U 3.686e+06 0.00e+00 e 0 340 341 0
>> 589 2.213 7.962 1 U 5.450e+04 0.00e+00 e 0 361 369 0
>> 591 2.981 8.044 1 U 1.321e+05 0.00e+00 e 0 189 194 0
>> 595 2.412 7.596 1 U 3.727e+05 0.00e+00 e 0 298 302 0
>> 596 2.476 7.596 1 U 6.783e+05 0.00e+00 e 0 297 302 0
>> 598 2.421 7.407 1 U 1.504e+05 0.00e+00 e 0 151 155 0
>> 599 2.422 7.773 1 U 3.454e+05 0.00e+00 e 0 439 444 0
>> 600 2.275 7.773 2 U 2.493e+05 0.00e+00 e 0 435 444 0
>> 605 4.452 7.995 1 U 5.236e+05 0.00e+00 e 0 4 2 0
>> 606 3.597 3.487 1 U 4.035e+06 0.00e+00 e 0 284 285 0
>> 607 1.698 1.493 1 U 2.652e+06 0.00e+00 e 0 31 25 0
>> 608 2.571 2.437 1 U 1.946e+06 0.00e+00 e 0 10 11 0
>> 609 4.452 2.439 1 U 1.742e+05 0.00e+00 e 0 4 11 0
>> 610 2.551 2.189 3 U 3.647e+05 0.00e+00 e 0 150 148 0
>> 611 1.571 1.141 1 U 1.300e+06 0.00e+00 e 0 96 97 0
>> 612 1.530 1.091 4 U 6.458e+05 0.00e+00 e 0 0 0 0
>> 613 2.476 9.086 1 U 3.290e+04 0.00e+00 e 0 297 289 0
>> 614 2.412 9.086 1 U 8.672e+04 0.00e+00 e 0 298 289 0
>> 615 2.476 6.886 1 U 2.668e+05 0.00e+00 e 0 297 303 0
>> 616 2.412 6.887 1 U 1.510e+05 0.00e+00 e 0 298 303 0
>> 617 2.085 7.596 1 U 1.069e+05 0.00e+00 e 0 295 302 0
>> 618 1.686 8.628 3 U 0.000e+00 0.00e+00 - 0 31 17 0
>> 619 2.571 8.628 1 U 5.482e+04 0.00e+00 e 0 10 17 0
>> 620 2.123 8.628 1 U 2.037e+05 0.00e+00 e 0 8 17 0
>> 621 2.589 2.120 3 U 5.589e+05 0.00e+00 e 0 475 472 0
>> 622 3.853 1.571 1 U 9.145e+04 0.00e+00 e 0 87 96 0
>> 623 3.853 0.786 1 U 7.488e+05 0.00e+00 e 0 87 90 0
>> 624 1.798 0.786 1 U 1.122e+06 0.00e+00 e 0 89 90 0
>> 625 1.571 0.810 1 U 2.643e+05 0.00e+00 e 0 96 90 0
>> 626 1.141 0.786 1 U 6.602e+05 0.00e+00 e 0 97 90 0
>> 627 1.571 0.786 1 U 2.747e+05 0.00e+00 e 0 96 90 0
>> 628 1.141 8.041 1 U 2.782e+05 0.00e+00 e 0 97 85 0
>> 629 0.786 7.268 4 U 1.287e+05 0.00e+00 e 0 90 173 0
>> 631 2.421 6.799 1 U 6.265e+04 0.00e+00 e 0 151 156 0
>> 632 3.975 8.632 4 U 5.236e+04 0.00e+00 e 0 118 184 0
>> 634 4.080 8.044 4 U 6.469e+04 0.00e+00 e 0 0 0 0
>> 635 2.045 7.909 1 U 1.748e+05 0.00e+00 e 0 47 57 0
>> 636 1.002 7.909 1 U 5.540e+04 0.00e+00 e 0 217 230 0
>> 637 4.445 7.490 4 U 1.702e+05 0.00e+00 e 0 0 0 0
>> 638 4.036 7.490 4 U 5.439e+05 0.00e+00 e 0 196 132 0
>> 639 3.775 7.490 4 U 1.281e+05 0.00e+00 e 0 0 0 0
>> 640 2.363 7.489 3 U 2.672e+05 0.00e+00 e 0 203 132 0
>> 641 2.321 7.489 4 U 1.580e+05 0.00e+00 e 0 0 0 0
>> 642 2.155 7.487 3 U 1.701e+05 0.00e+00 e 0 454 462 0
>> 643 2.109 7.488 3 U 2.467e+05 0.00e+00 e 0 199 132 0
>> 644 1.894 7.488 4 U 2.040e+04 0.00e+00 e 0 0 0 0
>> 645 3.597 9.086 4 U 6.781e+04 0.00e+00 e 0 284 289 0
>> 646 4.264 2.476 1 U 4.911e+04 0.00e+00 e 0 291 297 0
>> 647 4.264 2.412 1 U 6.816e+04 0.00e+00 e 0 291 298 0
>> 648 2.476 2.085 1 U 1.272e+06 0.00e+00 e 0 297 295 0
>> 649 2.412 2.085 1 U 1.193e+06 0.00e+00 e 0 52 46 0
>> 650 2.122 8.915 1 U 7.739e+04 0.00e+00 e 0 325 336 0
>> 651 4.091 8.887 1 U 1.271e+05 0.00e+00 e 0 316 321 0
>> 652 6.898 7.596 1 U 1.360e+07 0.00e+00 e 0 303 302 0
>> 653 6.810 7.407 4 U 1.438e+07 0.00e+00 e 0 0 0 0
>> 654 2.286 8.070 3 U 8.892e+04 0.00e+00 e 0 435 449 0
>> 655 4.130 8.312 1 U 9.752e+04 0.00e+00 e 0 397 467 0
>> 656 4.130 8.071 1 U 1.066e+05 0.00e+00 e 0 397 449 0
>> 657 2.173 7.773 3 U 1.799e+05 0.00e+00 e 0 436 444 0
>> 658 6.817 7.773 4 U 8.393e+06 0.00e+00 e 0 0 0 0
>> 659 2.264 7.487 3 U 9.964e+04 0.00e+00 e 0 198 132 0
>> 660 2.402 7.487 3 U 5.547e+04 0.00e+00 e 0 458 462 0
>> 662 4.304 8.312 4 U 8.255e+04 0.00e+00 e 0 423 467 0
>> 663 10.325 7.270 4 U 1.315e+06 0.00e+00 e 0 0 0 0
>> 664 10.329 7.485 4 U 4.467e+05 0.00e+00 e 0 0 0 0
>> 665 7.206 7.487 4 U 6.885e+05 0.00e+00 e 0 0 0 0
>> 666 7.202 7.661 4 U 1.472e+06 0.00e+00 e 0 0 0 0
>> 668 7.495 7.667 4 U 1.466e+05 0.00e+00 e 0 0 0 0
>> 669 1.917 7.915 3 U 2.620e+05 0.00e+00 e 0 574 596 0
>> 670 2.235 8.390 1 U 1.138e+05 0.00e+00 e 0 501 492 0
>> 671 2.171 8.390 1 U 5.289e+05 0.00e+00 e 0 436 431 0
>> 672 2.690 2.235 1 U 2.810e+05 0.00e+00 e 0 500 501 0
>> 673 2.690 2.171 1 U 8.770e+04 0.00e+00 e 0 500 496 0
>> 674 3.848 2.235 1 U 5.948e+05 0.00e+00 e 0 494 501 0
>> 675 3.848 2.171 1 U 3.595e+05 0.00e+00 e 0 494 496 0
>> 676 3.132 7.796 4 U 1.482e+05 0.00e+00 e 0 0 0 0
>> 678 3.149 7.665 4 U 7.685e+04 0.00e+00 e 0 0 0 0
>> 679 2.395 8.070 1 U 5.232e+04 0.00e+00 e 0 458 449 0
>> 680 1.746 7.449 3 U 8.549e+03 0.00e+00 e 0 377 385 0
>> 682 1.913 7.216 3 U 1.585e+05 0.00e+00 e 0 574 586 0
>> 683 2.395 7.469 1 U 2.617e+05 0.00e+00 e 0 458 462 0
>> 684 2.532 7.469 1 U 2.552e+05 0.00e+00 e 0 457 462 0
>> 685 2.395 6.797 1 U 1.142e+05 0.00e+00 e 0 458 463 0
>> 686 6.801 7.469 4 U 2.193e+07 0.00e+00 e 0 0 0 0
>> 687 4.059 7.799 4 U 1.436e+05 0.00e+00 e 0 469 507 0
>> 688 2.462 8.044 1 U 7.393e+04 0.00e+00 e 0 202 194 0
>> 689 4.029 2.462 1 U 5.847e+04 0.00e+00 e 0 196 202 0
>> 690 2.462 2.375 1 U 9.705e+05 0.00e+00 e 0 202 203 0
>> 691 2.117 7.249 1 U 7.326e+04 0.00e+00 e 0 199 212 0
>> 692 2.213 6.794 1 U 1.547e+05 0.00e+00 e 0 148 156 0
>> 693 8.628 8.041 2 U 6.385e+04 0.00e+00 e 0 184 194 0
>> 694 9.020 8.628 1 U 4.311e+05 0.00e+00 e 0 42 17 0
>> 695 1.686 1.432 1 U 2.520e+04 0.00e+00 e 0 31 26 0
>> 696 4.452 2.105 1 U 1.197e+05 0.00e+00 e 0 4 8 0
>> 697 4.075 2.557 1 U 9.117e+03 0.00e+00 e 0 144 150 0
>> 698 4.217 1.948 1 U 4.838e+05 0.00e+00 e 0 72 122 0
>> 700 4.075 8.390 3 U 1.072e+05 0.00e+00 e 0 451 492 0
>> 701 2.084 6.888 3 U 6.354e+04 0.00e+00 e 0 295 303 0
>> 702 1.941 6.886 4 U 1.072e+05 0.00e+00 e 0 278 303 0
>> 703 1.818 6.885 4 U 5.436e+04 0.00e+00 e 0 0 0 0
>> 704 1.513 6.889 4 U 1.707e+05 0.00e+00 e 0 0 0 0
>> 705 4.257 7.496 4 U 1.158e+05 0.00e+00 e 0 0 0 0
>> 706 8.488 8.313 1 U 4.629e+05 0.00e+00 e 0 482 467 0
>>;
>>
>> loop_
>> _Spectral_dim.ID
>> _Spectral_dim.Axis_code
>> _Spectral_dim.Spectrometer_frequency
>> _Spectral_dim.Atom_type
>> _Spectral_dim.Atom_isotope_number
>> _Spectral_dim.Spectral_region
>> _Spectral_dim.Magnetization_linkage_ID
>> _Spectral_dim.Under_sampling_type
>> _Spectral_dim.Sweep_width
>> _Spectral_dim.Sweep_width_units
>> _Spectral_dim.Value_first_point
>> _Spectral_dim.Absolute_peak_positions
>> _Spectral_dim.Acquisition
>> _Spectral_dim.Center_frequency_offset
>> _Spectral_dim.Encoding_code
>> _Spectral_dim.Encoded_reduced_dimension_ID
>> _Spectral_dim.Entry_ID
>> _Spectral_dim.Spectral_peak_list_ID
>>
>> 1 . . H 1 H . . 12.0755 ppm . . . 4.769 . . 30748 1
>> 2 . . H 1 H . . 12.0755 ppm . . . 4.769 . . 30748 1
>>
>> stop_
>>
>>save_
>>
;
save_