data_30274
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Design of a novel cyclic peptide that alleviates symptoms in a murine model of inflammatory bowel disease
;
_BMRB_accession_number 30274
_BMRB_flat_file_name bmr30274.str
_Entry_type original
_Submission_date 2017-03-28
_Accession_date 2017-03-28
_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 Daly N. L. .
2 'Cobos Caceres' C. . .
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" 83
"13C chemical shifts" 29
"15N chemical shifts" 14
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2019-05-24 update BMRB 'update entry citation'
2017-05-04 original author 'original release'
stop_
_Original_release_date 2017-05-02
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
An engineered cyclic peptide alleviates symptoms of inflammation in a murine model of inflammatory bowel disease.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 28473469
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 'Claudia Cobos' C. . .
2 Bansal P. S. .
3 Navarro S. . .
4 Wilson D. . .
5 Don L. . .
6 Giacomin P. . .
7 Loukas A. . .
8 Daly N. L. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_name_full 'The Journal of biological chemistry'
_Journal_volume 292
_Journal_issue 24
_Journal_ASTM JBCHA3
_Journal_ISSN 1083-351X
_Journal_CSD 0071
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 10288
_Page_last 10294
_Year 2017
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name cyc-MC12
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_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 1591.830
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 14
_Mol_residue_sequence
;
GRCTQAWPPICFPD
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 ARG 3 CYS 4 THR 5 GLN
6 ALA 7 TRP 8 PRO 9 PRO 10 ILE
11 CYS 12 PHE 13 PRO 14 ASP
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
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 'common sunflower' 4232 Eukaryota Viridiplantae Helianthus annuus
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 '0.2 mM cyc-MC12, 10 % D2O, 90 % H2O, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
D2O 10 % .
H2O 90 % .
$entity_1 0.2 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
refinement
'structure calculation'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name CcpNMR
_Version .
loop_
_Vendor
_Address
_Electronic_address
CCPN . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AvanceIII
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_COSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
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' 1 . mM
pH 5 . pH
pressure 1 . atm
temperature 290 . 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
DSS C 13 'methyl protons' ppm 0.000 external indirect . . . 0.25144953
DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.10132912
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 1H-1H TOCSY'
'2D 1H-1H COSY'
'2D 1H-1H NOESY'
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name entity_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 GLY H H 8.341 0.005 1
2 1 1 GLY HA2 H 4.485 0.000 2
3 1 1 GLY HA3 H 3.751 0.007 2
4 1 1 GLY CA C 45.300 0.027 1
5 1 1 GLY N N 108.517 0.000 1
6 2 2 ARG H H 7.874 0.002 1
7 2 2 ARG HA H 4.434 0.000 1
8 2 2 ARG HB2 H 1.900 0.000 2
9 2 2 ARG HB3 H 2.033 0.000 2
10 2 2 ARG HG2 H 1.512 0.002 2
11 2 2 ARG HG3 H 1.512 0.002 2
12 2 2 ARG HD2 H 3.110 0.002 2
13 2 2 ARG HD3 H 3.110 0.002 2
14 2 2 ARG HE H 7.541 0.002 1
15 2 2 ARG CB C 31.231 0.010 1
16 2 2 ARG CG C 27.836 0.000 1
17 2 2 ARG CD C 43.524 0.000 1
18 2 2 ARG N N 121.112 0.000 1
19 2 2 ARG NE N 126.315 0.000 1
20 3 3 CYS H H 8.581 0.003 1
21 3 3 CYS HA H 5.798 0.002 1
22 3 3 CYS HB2 H 3.093 0.002 2
23 3 3 CYS HB3 H 2.908 0.000 2
24 3 3 CYS CA C 55.810 0.000 1
25 3 3 CYS CB C 48.848 0.019 1
26 3 3 CYS N N 119.359 0.000 1
27 4 4 THR H H 9.088 0.001 1
28 4 4 THR HA H 4.480 0.004 1
29 4 4 THR HB H 4.535 0.001 1
30 4 4 THR HG2 H 1.334 0.001 1
31 4 4 THR CA C 61.439 0.000 1
32 4 4 THR CB C 70.040 0.000 1
33 4 4 THR CG2 C 22.534 0.000 1
34 4 4 THR N N 114.209 0.000 1
35 5 5 GLN H H 8.300 0.003 1
36 5 5 GLN HA H 4.436 0.000 1
37 5 5 GLN HB2 H 2.218 0.003 2
38 5 5 GLN HB3 H 1.994 0.002 2
39 5 5 GLN HG2 H 2.266 0.002 2
40 5 5 GLN HG3 H 2.266 0.002 2
41 5 5 GLN HE21 H 7.593 0.003 2
42 5 5 GLN HE22 H 6.829 0.003 2
43 5 5 GLN CB C 29.349 0.009 1
44 5 5 GLN CG C 34.232 0.000 1
45 5 5 GLN N N 118.685 0.000 1
46 5 5 GLN NE2 N 112.997 0.012 1
47 6 6 ALA H H 7.509 0.001 1
48 6 6 ALA HA H 4.324 0.000 1
49 6 6 ALA HB H 1.263 0.001 1
50 6 6 ALA CA C 52.143 0.000 1
51 6 6 ALA CB C 20.589 0.000 1
52 6 6 ALA N N 124.158 0.000 1
53 7 7 TRP H H 8.204 0.003 1
54 7 7 TRP HA H 4.716 0.000 1
55 7 7 TRP HB2 H 3.079 0.000 2
56 7 7 TRP HB3 H 3.079 0.000 2
57 7 7 TRP HD1 H 7.222 0.003 1
58 7 7 TRP HE1 H 10.157 0.004 1
59 7 7 TRP HE3 H 7.728 0.003 1
60 7 7 TRP HZ2 H 7.529 0.006 1
61 7 7 TRP HZ3 H 7.211 0.000 1
62 7 7 TRP HH2 H 7.279 0.000 1
63 7 7 TRP CB C 31.163 0.000 1
64 7 7 TRP CD1 C 122.346 0.000 1
65 7 7 TRP CZ2 C 114.788 0.000 1
66 7 7 TRP N N 118.404 0.000 1
67 7 7 TRP NE1 N 129.274 0.000 1
68 8 8 PRO HA H 3.845 0.002 1
69 8 8 PRO HB2 H 1.554 0.003 2
70 8 8 PRO HB3 H 1.554 0.003 2
71 8 8 PRO HG2 H 1.366 0.004 2
72 8 8 PRO HG3 H 1.366 0.004 2
73 8 8 PRO HD2 H 3.413 0.003 2
74 8 8 PRO HD3 H 3.221 0.002 2
75 9 9 PRO HA H 4.158 0.002 1
76 9 9 PRO HB2 H 2.305 0.002 2
77 9 9 PRO HB3 H 1.772 0.004 2
78 9 9 PRO HG2 H 1.909 0.002 2
79 9 9 PRO HG3 H 1.909 0.002 2
80 9 9 PRO HD2 H 3.313 0.016 2
81 9 9 PRO HD3 H 3.267 0.002 2
82 9 9 PRO CA C 63.543 0.000 1
83 9 9 PRO CD C 50.048 0.000 1
84 10 10 ILE H H 7.761 0.001 1
85 10 10 ILE HA H 4.112 0.001 1
86 10 10 ILE HB H 1.736 0.000 1
87 10 10 ILE HG12 H 1.374 0.000 2
88 10 10 ILE HG13 H 0.996 0.001 2
89 10 10 ILE HG2 H 0.628 0.001 1
90 10 10 ILE HD1 H 0.468 0.000 1
91 10 10 ILE CA C 60.605 0.000 1
92 10 10 ILE CB C 38.690 0.000 1
93 10 10 ILE CG1 C 26.919 0.000 1
94 10 10 ILE CG2 C 12.372 0.000 1
95 10 10 ILE CD1 C 17.286 0.000 1
96 10 10 ILE N N 123.439 0.000 1
97 11 11 CYS H H 8.409 0.001 1
98 11 11 CYS HA H 5.386 0.002 1
99 11 11 CYS HB2 H 2.902 0.004 2
100 11 11 CYS HB3 H 2.845 0.005 2
101 11 11 CYS CA C 55.415 0.000 1
102 11 11 CYS CB C 47.671 0.007 1
103 11 11 CYS N N 123.337 0.000 1
104 12 12 PHE H H 8.902 0.008 1
105 12 12 PHE HA H 4.911 0.000 1
106 12 12 PHE HB2 H 3.414 0.001 2
107 12 12 PHE HB3 H 3.093 0.001 2
108 12 12 PHE HD1 H 7.193 0.002 1
109 12 12 PHE HD2 H 7.193 0.002 1
110 12 12 PHE CB C 39.388 0.016 1
111 12 12 PHE N N 122.174 0.000 1
112 13 13 PRO HA H 4.428 0.005 1
113 13 13 PRO HB2 H 2.482 0.000 2
114 13 13 PRO HB3 H 2.031 0.003 2
115 13 13 PRO HG2 H 2.221 0.000 2
116 13 13 PRO HG3 H 2.116 0.001 2
117 13 13 PRO HD2 H 3.978 0.005 2
118 13 13 PRO HD3 H 3.978 0.005 2
119 13 13 PRO CA C 65.348 0.000 1
120 13 13 PRO CD C 51.259 0.000 1
121 14 14 ASP H H 7.835 0.008 1
122 14 14 ASP HA H 4.537 0.000 1
123 14 14 ASP HB2 H 3.127 0.000 2
124 14 14 ASP HB3 H 2.737 0.000 2
125 14 14 ASP CA C 53.564 0.000 1
126 14 14 ASP N N 113.636 0.000 1
stop_
save_
save_spectral_peak_list_1
_Saveframe_category spectral_peak_list
_Details .
_Experiment_label '2D 1H-1H TOCSY'
_Number_of_spectral_dimensions 1
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
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 30274
>> _Spectral_peak_list.ID 1
>> _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.Experiment_ID 1
>> _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY'
>> _Spectral_peak_list.Experiment_class .
>> _Spectral_peak_list.Experiment_type .
>> _Spectral_peak_list.Number_of_spectral_dimensions 1
>> _Spectral_peak_list.Chemical_shift_list .
>> _Spectral_peak_list.Assigned_chem_shift_list_ID .
>> _Spectral_peak_list.Assigned_chem_shift_list_label .
>> _Spectral_peak_list.Details .
>> _Spectral_peak_list.Text_data_format text
>> _Spectral_peak_list.Text_data
>>;
>># Number of dimensions 2
>>#INAME 1 H
>>#INAME 2 h
>>#CYANAFORMAT Hh
>> 314 8.807 4.811 1 T -2.015e+03 0.00e+00 a 0 178 180 0
>> 315 8.807 3.315 1 T 2.014e+03 0.00e+00 a 0 178 182 0
>> 316 8.804 2.994 1 T 1.157e+04 0.00e+00 a 0 178 183 0
>> 317 8.307 5.288 1 T 5.963e+03 0.00e+00 a 0 167 169 0
>> 318 8.310 2.742 1 T 5.433e+03 0.00e+00 a 0 167 172 0
>> 319 8.309 2.799 1 T 1.279e+04 0.00e+00 a 0 167 171 0
>> 320 3.308 3.746 1 T 6.889e+02 0.00e+00 a 0 125 116 0
>> 321 3.124 3.747 1 T 4.182e+03 0.00e+00 a 0 126 116 0
>> 322 3.216 4.059 1 T -1.504e+03 0.00e+00 a 0 141 132 0
>> 323 3.166 4.059 1 T 6.695e+02 0.00e+00 a 0 142 132 0
>> 324 7.661 4.011 1 T 4.681e+03 0.00e+00 a 0 146 148 0
>> 325 7.662 1.636 1 T 5.918e+03 0.00e+00 a 0 146 150 0
>> 326 7.662 1.274 1 T 4.014e+03 0.00e+00 a 0 146 157 0
>> 327 7.662 0.897 1 T 1.587e+03 0.00e+00 a 0 146 158 0
>> 328 7.660 0.628 1 T 3.115e+03 0.00e+00 a 0 146 151 0
>> 329 7.661 0.460 1 T 1.318e+03 0.00e+00 a 0 146 0 0
>> 330 7.734 4.437 1 T -5.139e+03 0.00e+00 a 0 217 219 0
>> 331 7.732 3.027 1 T 2.797e+02 0.00e+00 a 0 217 221 0
>> 332 7.731 2.637 1 T -7.688e+02 0.00e+00 a 0 217 222 0
>> 333 8.988 4.383 1 T -4.572e+03 0.00e+00 a 0 47 49 0
>> 334 8.988 1.335 1 T 1.026e+04 0.00e+00 a 0 47 52 0
>> 335 8.480 5.696 1 T 4.619e+03 0.00e+00 a 0 36 38 0
>> 336 8.479 2.995 1 T 1.347e+04 0.00e+00 a 0 36 40 0
>> 337 8.479 2.808 1 T 4.355e+03 0.00e+00 a 0 36 41 0
>> 338 7.540 3.109 1 T 3.102e+03 0.00e+00 a 0 25 23 0
>> 339 7.540 1.934 1 T 8.824e+02 0.00e+00 a 0 25 14 0
>> 340 7.540 1.800 1 T 9.028e+02 0.00e+00 a 0 25 13 0
>> 341 7.540 1.515 1 T 1.471e+03 0.00e+00 a 0 25 19 0
>> 342 10.059 7.124 1 T 2.368e+04 0.00e+00 a 0 107 103 0
>> 343 7.408 1.264 1 T 8.412e+03 0.00e+00 a 0 80 83 0
>> 344 7.411 4.224 1 T 2.373e+03 0.00e+00 a 0 80 82 0
>> 345 8.105 4.616 1 T -5.644e+02 0.00e+00 a 0 90 92 0
>> 346 7.773 1.510 1 T 3.993e+03 0.00e+00 a 0 9 19 0
>> 347 7.773 1.800 1 T 4.699e+03 0.00e+00 a 0 9 13 0
>> 348 7.773 1.933 1 T 5.298e+03 0.00e+00 a 0 9 14 0
>> 349 7.773 3.113 1 T 8.453e+02 0.00e+00 a 0 9 23 0
>> 350 8.340 3.646 1 T 3.697e+03 0.00e+00 a 0 2 5 0
>> 351 8.337 4.284 1 T -3.624e+03 0.00e+00 a 0 2 4 0
>> 352 8.989 4.434 1 T 1.109e+03 0.00e+00 a 0 47 51 0
>> 353 8.201 4.336 1 T -2.095e+02 0.00e+00 a 0 61 63 0
>> 354 8.200 2.268 1 T 9.422e+02 0.00e+00 a 0 61 71 0
>> 355 8.201 2.116 1 T 2.762e+03 0.00e+00 a 0 61 65 0
>> 356 8.203 1.895 1 T 4.206e+03 0.00e+00 a 0 61 66 0
>> 357 8.105 3.079 1 T 1.088e+04 0.00e+00 a 0 90 96 0
>> 358 2.382 3.977 1 T 2.817e+02 0.00e+00 a 0 205 214 0
>> 359 2.121 3.982 1 T 5.894e+03 0.00e+00 a 0 209 214 0
>> 360 2.015 3.982 1 T -3.058e+02 0.00e+00 a 0 210 214 0
>> 361 1.934 3.982 1 T 2.010e+03 0.00e+00 a 0 206 214 0
>> 362 2.382 4.325 1 T 8.515e+03 0.00e+00 a 0 205 203 0
>> 363 2.121 4.337 1 T 2.440e+02 0.00e+00 a 0 209 203 0
>> 364 2.017 4.331 1 T 1.483e+02 0.00e+00 a 0 210 203 0
>> 365 1.928 4.330 1 T -2.500e+03 0.00e+00 a 0 206 203 0
>> 366 3.970 4.322 1 T -1.075e+02 0.00e+00 a 0 214 203 0
>> 367 2.206 3.167 1 T 1.449e+03 0.00e+00 a 0 134 142 0
>> 368 2.203 3.220 1 T -1.623e+03 0.00e+00 a 0 134 141 0
>> 369 1.906 3.163 1 T 4.644e+02 0.00e+00 a 0 140 142 0
>> 370 1.911 3.220 1 T -6.133e+03 0.00e+00 a 0 140 141 0
>> 371 1.668 3.170 1 T 2.294e+03 0.00e+00 a 0 135 142 0
>> 372 1.670 3.217 1 T 1.776e+03 0.00e+00 a 0 135 141 0
>> 373 2.207 4.059 1 T 1.242e+04 0.00e+00 a 0 134 132 0
>> 374 1.912 4.060 1 T 1.999e+03 0.00e+00 a 0 140 132 0
>> 375 1.677 4.055 1 T 1.269e+04 0.00e+00 a 0 135 132 0
>> 376 1.549 3.745 1 T 2.367e+04 0.00e+00 a 0 120 116 0
>> 377 1.371 3.743 1 T 2.341e+03 0.00e+00 a 0 124 116 0
>> 378 1.364 3.314 1 T -1.631e+04 0.00e+00 a 0 124 125 0
>> 379 1.557 3.316 1 T 1.357e+04 0.00e+00 a 0 120 125 0
>> 380 1.555 3.120 1 T 1.790e+04 0.00e+00 a 0 120 126 0
>> 381 1.362 3.120 1 T 1.714e+04 0.00e+00 a 0 124 126 0
>> 382 7.195 3.312 1 T 4.964e+02 0.00e+00 a 0 185 182 0
>> 383 7.192 2.993 1 T 6.215e+03 0.00e+00 a 0 185 183 0
>> 384 7.591 6.831 1 T 3.757e+05 0.00e+00 a 0 75 76 0
>> 385 10.058 7.424 1 T 6.253e+03 0.00e+00 a 0 107 110 0
>> 386 7.629 7.429 1 T -5.620e+03 0.00e+00 a 0 104 110 0
>> 387 7.631 7.179 1 T 6.934e+03 0.00e+00 a 0 104 111 0
>> 388 7.624 7.111 1 T 4.320e+04 0.00e+00 a 0 104 108 0
>> 389 7.775 4.334 1 T -5.893e+02 0.00e+00 a 0 9 11 0
>> 390 8.988 5.695 1 T 2.752e+04 0.00e+00 a 0 0 0 0
>> 391 8.807 5.695 1 T 3.369e+03 0.00e+00 a 0 0 0 0
>> 393 4.013 8.309 1 T 2.174e+04 0.00e+00 a 0 0 0 0
>> 394 4.052 8.226 1 T 5.357e+03 0.00e+00 a 0 0 0 0
>> 396 4.226 8.104 1 T 1.293e+04 0.00e+00 a 0 0 0 0
>> 397 4.061 7.660 1 T 8.024e+03 0.00e+00 a 0 0 0 0
>> 398 4.338 8.478 1 T 9.966e+03 0.00e+00 a 0 0 0 0
>> 400 4.380 8.549 1 T 3.010e+03 0.00e+00 a 0 0 0 0
>> 401 4.440 7.732 1 T 2.642e+03 0.00e+00 a 0 0 0 0
>> 402 4.440 8.341 1 T 6.455e+03 0.00e+00 a 0 0 0 0
>> 403 4.329 7.732 1 T 6.204e+03 0.00e+00 a 0 0 0 0
>> 404 4.624 8.104 1 T 1.046e+04 0.00e+00 a 0 0 0 0
>> 405 4.624 7.629 1 T -6.856e+02 0.00e+00 a 0 0 0 0
>> 406 2.640 7.731 1 T 8.493e+03 0.00e+00 a 0 0 0 0
>> 407 2.743 8.307 1 T 2.898e+03 0.00e+00 a 0 0 0 0
>> 408 5.293 8.307 1 T 9.090e+03 0.00e+00 a 0 0 0 0
>> 409 7.427 10.059 1 T 9.614e+03 0.00e+00 a 0 0 0 0
>> 411 7.123 10.072 1 T 5.265e+03 0.00e+00 a 0 0 0 0
>> 413 3.064 7.630 1 T 2.244e+03 0.00e+00 a 0 0 0 0
>> 414 1.516 7.770 1 T 7.146e+03 0.00e+00 a 0 0 0 0
>> 415 1.935 7.770 1 T 1.152e+04 0.00e+00 a 0 0 0 0
>> 416 4.156 7.770 1 T 1.338e+03 0.00e+00 a 0 0 0 0
>> 417 3.644 8.342 1 T 2.096e+04 0.00e+00 a 0 0 0 0
>> 418 4.994 8.486 1 T 3.956e+03 0.00e+00 a 0 0 0 0
>> 419 2.994 8.478 1 T 1.387e+03 0.00e+00 a 0 0 0 0
>> 420 2.808 8.808 1 T 8.015e+03 0.00e+00 a 0 0 0 0
>> 421 2.994 8.807 1 T 1.266e+04 0.00e+00 a 0 0 0 0
>> 422 3.080 8.104 1 T 5.872e+03 0.00e+00 a 0 0 0 0
>> 423 1.260 8.105 1 T 5.500e+03 0.00e+00 a 0 0 0 0
>> 424 5.694 8.990 1 T 3.155e+04 0.00e+00 a 0 0 0 0
>> 425 5.694 8.807 1 T 2.457e+03 0.00e+00 a 0 0 0 0
>> 426 5.694 8.470 1 T 2.872e+04 0.00e+00 a 0 0 0 0
>> 427 5.293 8.809 1 T 3.050e+04 0.00e+00 a 0 0 0 0
>> 428 5.316 8.675 1 T 4.970e+03 0.00e+00 a 0 0 0 0
>> 429 4.379 8.995 1 T 1.437e+04 0.00e+00 a 0 0 0 0
>> 430 7.661 8.987 1 T 6.226e+03 0.00e+00 a 0 0 0 0
>> 431 8.204 8.988 1 T 5.209e+03 0.00e+00 a 0 0 0 0
>> 433 7.753 8.343 1 T 1.683e+04 0.00e+00 a 0 0 0 0
>> 434 4.284 8.340 1 T 1.936e+04 0.00e+00 a 0 0 0 0
>> 435 4.327 8.291 1 T 8.185e+03 0.00e+00 a 0 0 0 0
>> 436 4.327 7.774 1 T 5.788e+03 0.00e+00 a 0 0 0 0
>> 437 2.993 7.729 1 T 6.930e+03 0.00e+00 a 0 0 0 0
>> 438 2.994 7.198 1 T 2.131e+04 0.00e+00 a 0 0 0 0
>> 439 3.308 7.198 1 T 1.443e+04 0.00e+00 a 0 0 0 0
>> 440 3.310 7.730 1 T 2.777e+03 0.00e+00 a 0 0 0 0
>> 441 1.337 7.197 1 T 1.196e+04 0.00e+00 a 0 0 0 0
>> 442 0.467 7.197 1 T 7.062e+03 0.00e+00 a 0 0 0 0
>> 443 0.457 8.307 1 T 2.145e+03 0.00e+00 a 0 0 0 0
>> 444 1.642 7.661 1 T 1.542e+03 0.00e+00 a 0 0 0 0
>> 445 1.266 7.663 1 T 1.188e+03 0.00e+00 a 0 0 0 0
>> 446 3.971 7.732 1 T 4.230e+03 0.00e+00 a 0 0 0 0
>> 447 2.806 8.989 1 T 4.017e+03 0.00e+00 a 0 0 0 0
>> 448 1.337 8.990 1 T 8.431e+03 0.00e+00 a 0 0 0 0
>> 449 4.226 8.019 1 T 7.783e+03 0.00e+00 a 0 0 0 0
>> 450 4.380 8.199 1 T 1.894e+04 0.00e+00 a 0 0 0 0
>> 451 5.288 5.699 1 T 3.358e+04 0.00e+00 a 0 0 0 0
>> 452 4.338 7.412 1 T 5.221e+03 0.00e+00 a 0 0 0 0
>> 453 4.435 8.201 1 T 1.212e+04 0.00e+00 a 0 0 0 0
>> 454 3.211 7.626 1 T 1.892e+02 0.00e+00 a 0 0 0 0
>> 455 1.800 8.479 1 T 1.786e+03 0.00e+00 a 0 0 0 0
>> 456 5.301 8.997 1 T 4.932e+03 0.00e+00 a 0 0 0 0
>> 457 7.196 8.805 1 T 2.449e+03 0.00e+00 a 0 0 0 0
>> 458 8.338 7.775 1 T 1.578e+04 0.00e+00 a 0 0 0 0
>> 459 8.341 7.728 1 T 1.035e+04 0.00e+00 a 0 0 0 0
>> 460 8.992 8.203 1 T 5.912e+03 0.00e+00 a 0 0 0 0
>> 461 8.990 7.661 1 T 1.615e+03 0.00e+00 a 0 0 0 0
>> 462 5.699 5.297 1 T 1.875e+04 0.00e+00 a 0 0 0 0
>> 463 4.800 3.977 1 T 2.811e+04 0.00e+00 a 0 0 0 0
>> 464 4.627 3.744 1 T 4.368e+04 0.00e+00 a 0 0 0 0
>> 465 4.806 3.315 1 T -2.118e+03 0.00e+00 a 0 0 0 0
>> 466 4.811 2.987 1 T 1.087e+04 0.00e+00 a 0 0 0 0
>> 467 4.619 3.069 1 T 1.509e+04 0.00e+00 a 0 0 0 0
>> 468 4.434 3.023 1 T -3.595e+03 0.00e+00 a 0 0 0 0
>> 469 4.336 3.102 1 T 1.985e+03 0.00e+00 a 0 0 0 0
>> 470 4.287 3.643 1 T 6.897e+03 0.00e+00 a 0 0 0 0
>> 471 4.327 3.970 1 T 2.035e+03 0.00e+00 a 0 0 0 0
>> 472 4.554 3.638 1 T 7.984e+03 0.00e+00 a 0 0 0 0
>> 473 4.628 3.215 1 T 8.544e+03 0.00e+00 a 0 0 0 0
>> 474 4.548 3.067 1 T 6.221e+03 0.00e+00 a 0 0 0 0
>> 475 4.062 3.216 1 T 1.383e+03 0.00e+00 a 0 0 0 0
>> 476 4.064 3.163 1 T 1.375e+03 0.00e+00 a 0 0 0 0
>> 477 3.964 3.310 1 T -2.398e+03 0.00e+00 a 0 0 0 0
>> 478 4.064 3.756 1 T 1.303e+04 0.00e+00 a 0 0 0 0
>> 479 3.746 3.308 1 T 3.886e+03 0.00e+00 a 0 0 0 0
>> 480 3.746 3.211 1 T 3.657e+04 0.00e+00 a 0 0 0 0
>> 481 3.743 3.180 1 T 1.103e+04 0.00e+00 a 0 0 0 0
>> 482 3.749 3.116 1 T 3.807e+03 0.00e+00 a 0 0 0 0
>> 483 3.955 3.002 1 T -1.929e+02 0.00e+00 a 0 0 0 0
>> 484 3.313 3.109 1 T 2.107e+05 0.00e+00 a 0 0 0 0
>> 485 3.313 2.994 1 T 1.228e+05 0.00e+00 a 0 0 0 0
>> 486 3.226 3.151 1 T 4.001e+04 0.00e+00 a 0 0 0 0
>> 487 2.991 2.805 1 T 1.338e+05 0.00e+00 a 0 0 0 0
>> 488 3.020 2.640 1 T -8.539e+04 0.00e+00 a 0 0 0 0
>> 489 3.208 2.204 1 T 4.115e+03 0.00e+00 a 0 0 0 0
>> 490 3.160 2.202 1 T 3.178e+03 0.00e+00 a 0 0 0 0
>> 491 3.124 1.911 1 T 8.693e+03 0.00e+00 a 0 0 0 0
>> 492 3.214 1.895 1 T 7.873e+03 0.00e+00 a 0 0 0 0
>> 493 3.100 1.789 1 T 5.560e+03 0.00e+00 a 0 0 0 0
>> 494 3.745 1.552 1 T 1.769e+04 0.00e+00 a 0 0 0 0
>> 495 3.743 1.362 1 T 1.526e+03 0.00e+00 a 0 0 0 0
>> 496 3.640 1.563 1 T 5.944e+03 0.00e+00 a 0 0 0 0
>> 497 3.325 1.566 1 T 1.172e+04 0.00e+00 a 0 0 0 0
>> 498 3.145 1.549 1 T 8.098e+03 0.00e+00 a 0 0 0 0
>> 499 3.101 1.523 1 T 2.751e+04 0.00e+00 a 0 0 0 0
>> 500 3.209 1.669 1 T 1.563e+02 0.00e+00 a 0 0 0 0
>> 501 3.121 1.362 1 T 6.655e+03 0.00e+00 a 0 0 0 0
>> 502 3.314 1.357 1 T -8.336e+03 0.00e+00 a 0 0 0 0
>> 503 2.808 1.662 1 T 4.894e+03 0.00e+00 a 0 0 0 0
>> 504 2.381 1.915 1 T 2.590e+04 0.00e+00 a 0 0 0 0
>> 507 2.208 1.653 1 T 6.619e+04 0.00e+00 a 0 0 0 0
>> 508 1.930 1.519 1 T 9.434e+03 0.00e+00 a 0 0 0 0
>> 509 1.904 1.662 1 T 3.346e+04 0.00e+00 a 0 0 0 0
>> 510 1.782 1.528 1 T 6.555e+04 0.00e+00 a 0 0 0 0
>> 511 1.648 1.277 1 T 1.006e+04 0.00e+00 a 0 0 0 0
>> 512 1.564 1.372 1 T 1.574e+05 0.00e+00 a 0 0 0 0
>> 516 0.899 1.274 1 T 2.995e+04 0.00e+00 a 0 0 0 0
>> 517 0.636 1.275 1 T 2.518e+04 0.00e+00 a 0 0 0 0
>> 518 1.276 1.646 1 T 5.001e+03 0.00e+00 a 0 0 0 0
>> 519 1.365 1.552 1 T 1.016e+05 0.00e+00 a 0 0 0 0
>> 520 1.527 1.763 1 T 3.628e+04 0.00e+00 a 0 0 0 0
>> 521 1.686 1.875 1 T 3.410e+04 0.00e+00 a 0 0 0 0
>> 522 1.676 2.217 1 T 3.257e+04 0.00e+00 a 0 0 0 0
>> 523 1.519 1.931 1 T 6.376e+03 0.00e+00 a 0 0 0 0
>> 524 0.463 1.268 1 T 2.928e+03 0.00e+00 a 0 0 0 0
>> 525 0.633 1.285 1 T 3.573e+04 0.00e+00 a 0 0 0 0
>> 526 0.631 0.880 1 T 7.599e+04 0.00e+00 a 0 0 0 0
>> 527 0.455 0.899 1 T 3.118e+03 0.00e+00 a 0 0 0 0
>> 528 0.474 4.007 1 T 4.733e+03 0.00e+00 a 0 0 0 0
>> 529 0.905 4.004 1 T -2.886e+02 0.00e+00 a 0 0 0 0
>> 530 1.271 4.013 1 T 2.879e+03 0.00e+00 a 0 0 0 0
>> 531 1.262 4.223 1 T 1.815e+04 0.00e+00 a 0 0 0 0
>> 532 1.329 4.431 1 T 6.325e+03 0.00e+00 a 0 0 0 0
>> 533 2.639 3.029 1 T -5.888e+04 0.00e+00 a 0 0 0 0
>> 534 3.000 3.301 1 T 6.743e+04 0.00e+00 a 0 0 0 0
>> 535 3.110 3.298 1 T 1.820e+05 0.00e+00 a 0 0 0 0
>> 536 3.192 3.738 1 T 2.186e+04 0.00e+00 a 0 0 0 0
>> 537 3.311 3.952 1 T 9.199e+03 0.00e+00 a 0 0 0 0
>> 538 3.308 3.979 1 T 1.348e+04 0.00e+00 a 0 0 0 0
>> 539 3.656 4.306 1 T 7.152e+04 0.00e+00 a 0 0 0 0
>> 540 3.757 4.059 1 T 1.211e+04 0.00e+00 a 0 0 0 0
>> 541 3.620 3.781 1 T 1.248e+04 0.00e+00 a 0 0 0 0
>> 544 2.731 5.286 1 T 6.379e+03 0.00e+00 a 0 0 0 0
>> 545 2.816 5.298 1 T 5.496e+03 0.00e+00 a 0 0 0 0
>> 546 5.695 3.004 1 T 3.892e+03 0.00e+00 a 0 0 0 0
>> 547 5.312 2.908 1 T 4.699e+03 0.00e+00 a 0 0 0 0
>> 548 5.296 2.735 1 T 1.776e+03 0.00e+00 a 0 0 0 0
>> 549 4.992 2.820 1 T 6.565e+03 0.00e+00 a 0 0 0 0
>> 550 4.809 2.996 1 T -1.512e+03 0.00e+00 a 0 0 0 0
>> 551 4.809 3.316 1 T 3.181e+03 0.00e+00 a 0 0 0 0
>> 553 4.435 2.640 1 T -2.870e+03 0.00e+00 a 0 0 0 0
>> 554 4.327 2.379 1 T 1.269e+04 0.00e+00 a 0 0 0 0
>> 555 4.068 2.207 1 T 7.138e+03 0.00e+00 a 0 0 0 0
>> 556 3.980 2.108 1 T 1.321e+04 0.00e+00 a 0 0 0 0
>> 557 3.975 2.013 1 T 7.802e+03 0.00e+00 a 0 0 0 0
>> 558 4.338 2.266 1 T -2.910e+02 0.00e+00 a 0 0 0 0
>> 559 4.338 2.122 1 T 9.284e+03 0.00e+00 a 0 0 0 0
>> 560 4.329 1.908 1 T 9.995e+03 0.00e+00 a 0 0 0 0
>> 561 2.119 3.956 1 T 9.575e+03 0.00e+00 a 0 0 0 0
>> 562 3.059 8.016 1 T 4.155e+03 0.00e+00 a 0 0 0 0
>> 563 3.108 7.543 1 T 1.067e+04 0.00e+00 a 0 0 0 0
>> 564 2.997 7.772 1 T 4.686e+03 0.00e+00 a 0 0 0 0
>> 565 2.790 8.311 1 T 2.152e+03 0.00e+00 a 0 0 0 0
>> 566 1.895 8.201 1 T 9.173e+03 0.00e+00 a 0 0 0 0
>> 567 1.791 7.775 1 T 7.960e+03 0.00e+00 a 0 0 0 0
>> 568 1.932 7.729 1 T 3.305e+03 0.00e+00 a 0 0 0 0
>> 569 1.260 7.405 1 T 5.239e+03 0.00e+00 a 0 0 0 0
>> 570 4.224 7.413 1 T 5.511e+03 0.00e+00 a 0 0 0 0
>> 571 4.329 8.339 1 T 5.000e+03 0.00e+00 a 0 0 0 0
>> 572 4.319 8.202 1 T 1.011e+04 0.00e+00 a 0 0 0 0
>> 573 4.803 8.807 1 T 1.771e+03 0.00e+00 a 0 0 0 0
>> 574 4.791 8.484 1 T 5.052e+03 0.00e+00 a 0 0 0 0
>> 575 3.311 8.801 1 T 5.696e+03 0.00e+00 a 0 0 0 0
>> 576 2.912 8.552 1 T 7.805e+02 0.00e+00 a 0 0 0 0
>> 577 2.801 8.485 1 T 6.368e+03 0.00e+00 a 0 0 0 0
>> 578 1.739 8.038 1 T 4.633e+03 0.00e+00 a 0 0 0 0
>> 579 1.928 7.196 1 T 5.369e+03 0.00e+00 a 0 0 0 0
>> 580 1.359 7.126 1 T 5.548e+03 0.00e+00 a 0 0 0 0
>> 581 3.076 7.124 1 T 2.182e+04 0.00e+00 a 0 0 0 0
>> 582 4.336 1.518 1 T 7.133e+03 0.00e+00 a 0 0 0 0
>> 583 4.056 1.664 1 T 7.102e+03 0.00e+00 a 0 0 0 0
>> 584 3.979 1.930 1 T 6.036e+03 0.00e+00 a 0 0 0 0
>> 585 4.011 0.458 1 T 6.701e+03 0.00e+00 a 0 0 0 0
>> 587 1.673 2.804 1 T -3.978e+02 0.00e+00 a 0 0 0 0
>> 588 5.695 2.807 1 T -4.847e+03 0.00e+00 a 0 0 0 0
>> 589 5.287 2.807 1 T 7.079e+03 0.00e+00 a 0 0 0 0
>> 590 0.464 1.623 1 T 1.854e+04 0.00e+00 a 0 0 0 0
>> 591 0.899 1.622 1 T 3.160e+03 0.00e+00 a 0 0 0 0
>> 592 0.896 1.246 1 T 1.371e+04 0.00e+00 a 0 0 0 0
>> 593 1.932 2.391 1 T 4.150e+04 0.00e+00 a 0 0 0 0
>> 594 2.127 2.264 1 T 2.159e+05 0.00e+00 a 0 0 0 0
>> 595 2.068 2.229 1 T 3.074e+04 0.00e+00 a 0 0 0 0
>> 596 4.335 1.798 1 T 4.194e+03 0.00e+00 a 0 0 0 0
>> 597 4.386 1.336 1 T 8.249e+03 0.00e+00 a 0 0 0 0
>> 598 4.438 1.336 1 T 4.000e+04 0.00e+00 a 0 0 0 0
>> 599 4.226 1.265 1 T 5.611e+04 0.00e+00 a 0 0 0 0
>> 600 4.317 1.237 1 T 7.358e+03 0.00e+00 a 0 0 0 0
>> 601 4.010 0.636 1 T 1.181e+03 0.00e+00 a 0 0 0 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
>>
>> 2 . . H 1 H 2 aliased 11.98 ppm . . . 4.79 . . 30274 1
>>
>> stop_
>>
>>save_
>>
;
save_