data_17155
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Thiostrepton (epimer 9:CA)
;
_BMRB_accession_number 17155
_BMRB_flat_file_name bmr17155.str
_Entry_type original
_Submission_date 2010-08-27
_Accession_date 2010-08-27
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'Thiostrepton derivative (epimer form of residue 9:CA, in 5:1 chloroform-d ethanol-d5)'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Jonker Hendrik R.A. .
2 Baumann Sascha . .
3 Wolf Antje . .
4 Schoof Sebastian . .
5 Hiller Fabian . .
6 Schulte Kathrin W. .
7 Kirschner Karl N. .
8 Schwalbe Harald . .
9 Arndt Hans-Dieter . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 64
"13C chemical shifts" 68
"15N chemical shifts" 9
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2015-07-24 original BMRB .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
17153 Thiostrepton
17154 'Thiostrepton (oxidized 9:CA-CB)'
17156 'Thiostrepton (reduced 14:N-CA)'
stop_
_Original_release_date 2015-07-24
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21365717
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Jonker Hendrik R.A. .
2 Baumann Sascha . .
3 Wolf Antje . .
4 Schoof Sebastian . .
5 Hiller Fabian . .
6 Schulte Kathrin W. .
7 Kirschner Karl N. .
8 Schwalbe Harald . .
9 Arndt Hans-Dieter . .
stop_
_Journal_abbreviation 'Angew. Chem. Int. Ed.'
_Journal_volume 50
_Journal_issue 14
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 3308
_Page_last 3312
_Year 2011
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name Thiostrepton(epi,9)
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
thiostrepton $thiostrepton_(epi-9)
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_thiostrepton_(epi-9)
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common thiostrepton_(epi-9)
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 18
_Mol_residue_sequence
;
XIAXASXTXCXXTXXXXX
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 0 QUA 2 1 ILE 3 2 ALA 4 3 DHA 5 4 ALA
6 5 SER 7 6 BB9 8 7 THR 9 8 DBU 10 9 CYS
11 10 TS9 12 11 BB9 13 12 THR 14 13 BB9 15 14 MH6
16 15 BB9 17 16 DHA 18 17 NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_QUA
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common '8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID'
_BMRB_code .
_PDB_code QUA
_Standard_residue_derivative .
_Molecular_mass 235.236
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jan 5 15:25:30 2012
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
O12 O12 O . 0 . ?
C11 C11 C . 0 . ?
C2 C2 C . 0 . ?
N1 N1 N . 0 . ?
C3 C3 C . 0 . ?
C9 C9 C . 0 . ?
C4 C4 C . 0 . ?
C8 C8 C . 0 . ?
C10 C10 C . 0 . ?
O16 O16 O . 0 . ?
C7 C7 C . 0 . ?
C13 C13 C . 0 . ?
O15 O15 O . 0 . ?
C5 C5 C . 0 . ?
C14 C14 C . 0 . ?
C6 C6 C . 0 . ?
O1' O1' O . 0 . ?
HC3 HC3 H . 0 . ?
HC8 HC8 H . 0 . ?
H16 H16 H . 0 . ?
HC71 HC71 H . 0 . ?
HC72 HC72 H . 0 . ?
H13 H13 H . 0 . ?
H15 H15 H . 0 . ?
HC5 HC5 H . 0 . ?
H141 H141 H . 0 . ?
H142 H142 H . 0 . ?
H143 H143 H . 0 . ?
HC6 HC6 H . 0 . ?
H1' H1' 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
DOUB O12 C11 ? ?
SING C11 C2 ? ?
SING C11 O1' ? ?
DOUB C2 N1 ? ?
SING C2 C3 ? ?
SING N1 C9 ? ?
DOUB C3 C4 ? ?
SING C3 HC3 ? ?
SING C9 C8 ? ?
DOUB C9 C10 ? ?
SING C4 C10 ? ?
SING C4 C13 ? ?
SING C8 O16 ? ?
SING C8 C7 ? ?
SING C8 HC8 ? ?
SING C10 C5 ? ?
SING O16 H16 ? ?
SING C7 C6 ? ?
SING C7 HC71 ? ?
SING C7 HC72 ? ?
SING C13 O15 ? ?
SING C13 C14 ? ?
SING C13 H13 ? ?
SING O15 H15 ? ?
DOUB C5 C6 ? ?
SING C5 HC5 ? ?
SING C14 H141 ? ?
SING C14 H142 ? ?
SING C14 H143 ? ?
SING C6 HC6 ? ?
SING O1' H1' ? ?
stop_
save_
save_chem_comp_DHA
_Saveframe_category polymer_residue
_Mol_type 'PEPTIDE LINKING'
_Name_common '2-AMINO-ACRYLIC ACID'
_BMRB_code .
_PDB_code DHA
_Standard_residue_derivative .
_Molecular_mass 87.077
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jan 5 15:26:36 2012
;
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 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HB1 HB1 H . 0 . ?
HB2 HB2 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 H ? ?
SING N H2 ? ?
DOUB CA CB ? ?
SING CA C ? ?
SING CB HB1 ? ?
SING CB HB2 ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
stop_
save_
save_chem_comp_BB9
_Saveframe_category polymer_residue
_Mol_type 'PEPTIDE LINKING'
_Name_common '(2Z)-2-amino-3-sulfanylprop-2-enoic acid'
_BMRB_code BB9
_PDB_code BB9
_Standard_residue_derivative .
_Molecular_mass 119.142
_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 . ?
C C C . 0 . ?
O O O . 0 . ?
CB CB C . 0 . ?
SG SG S . 0 . ?
OXT OXT O . 0 . ?
HN1 HN1 H . 0 . ?
HN2 HN2 H . 0 . ?
HB HB H . 0 . ?
HXT HXT H . 0 . ?
HG HG 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 CA C ? ?
DOUB CA CB ? ?
DOUB C O ? ?
SING C OXT ? ?
SING CB SG ? ?
SING N HN1 ? ?
SING N HN2 ? ?
SING CB HB ? ?
SING OXT HXT ? ?
SING SG HG ? ?
stop_
save_
save_chem_comp_DBU
_Saveframe_category polymer_residue
_Mol_type 'PEPTIDE LINKING'
_Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID'
_BMRB_code DBU
_PDB_code DBU
_Standard_residue_derivative .
_Molecular_mass 101.104
_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 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HB HB H . 0 . ?
HG1 HG1 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 H ? ?
SING N H2 ? ?
DOUB CA CB ? ?
SING CA C ? ?
SING CB CG ? ?
SING CB HB ? ?
SING CG HG1 ? ?
SING CG HG2 ? ?
SING CG HG3 ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
stop_
save_
save_chem_comp_TS9
_Saveframe_category polymer_residue
_Mol_type 'L-PEPTIDE LINKING'
_Name_common '(2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid'
_BMRB_code TS9
_PDB_code TS9
_Standard_residue_derivative .
_Molecular_mass 163.172
_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 . ?
C C C . 0 . ?
CB CB C . 0 . ?
OG3 OG3 O . 0 . ?
CG2 CG2 C . 0 . ?
CG1 CG1 C . 0 . ?
OD2 OD2 O . 0 . ?
CD1 CD1 C . 0 . ?
OXT OXT O . 0 . ?
O O O . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HA HA H . 0 . ?
HXT HXT H . 0 . ?
HG3 HG3 H . 0 . ?
HG21 HG21 H . 0 . ?
HG22 HG22 H . 0 . ?
HG23 HG23 H . 0 . ?
HG1 HG1 H . 0 . ?
HD2 HD2 H . 0 . ?
HD11 HD11 H . 0 . ?
HD12 HD12 H . 0 . ?
HD13 HD13 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 CA C ? ?
SING CA CB ? ?
SING C OXT ? ?
DOUB C O ? ?
SING CB OG3 ? ?
SING CB CG2 ? ?
SING CB CG1 ? ?
SING CG1 OD2 ? ?
SING CG1 CD1 ? ?
SING N H ? ?
SING N H2 ? ?
SING CA HA ? ?
SING OXT HXT ? ?
SING OG3 HG3 ? ?
SING CG2 HG21 ? ?
SING CG2 HG22 ? ?
SING CG2 HG23 ? ?
SING CG1 HG1 ? ?
SING OD2 HD2 ? ?
SING CD1 HD11 ? ?
SING CD1 HD12 ? ?
SING CD1 HD13 ? ?
stop_
save_
save_chem_comp_MH6
_Saveframe_category polymer_residue
_Mol_type 'PEPTIDE LINKING'
_Name_common '3-hydroxy-2-iminopropanoic acid'
_BMRB_code MH6
_PDB_code MH6
_Standard_residue_derivative .
_Molecular_mass 103.077
_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 . ?
C C C . 0 . ?
CB CB C . 0 . ?
OG OG O . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HXT HXT H . 0 . ?
HG HG 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
DOUB N CA ? ?
SING CA C ? ?
SING CA CB ? ?
DOUB C O ? ?
SING C OXT ? ?
SING CB OG ? ?
SING N H ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
SING OXT HXT ? ?
SING OG HG ? ?
stop_
save_
save_chem_comp_NH2
_Saveframe_category polymer_residue
_Mol_type NON-POLYMER
_Name_common 'AMINO GROUP'
_BMRB_code NH2
_PDB_code NH2
_Standard_residue_derivative .
_Molecular_mass 16.023
_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 . ?
HN1 HN1 H . 0 . ?
HN2 HN2 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 HN1 ? ?
SING N HN2 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Details
$thiostrepton_(epi-9) 'S. azureus' 146537 Bacteria . Streptomyces azureus
;
epimer form of thc9 C5
shortened tail (-dha17)
;
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
_Details
$thiostrepton_(epi-9) 'obtained from a vendor' . . . . . 'semisynthes & purification'
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
$thiostrepton_(epi-9) 10 mM 'natural abundance'
chloroform-d 83 % 'natural abundance'
ethanol-d5 17 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 1.3
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.113
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
'peak picking'
stop_
_Details .
save_
save_ARIA
_Saveframe_category software
_Name ARIA
_Version 1.2
loop_
_Vendor
_Address
_Electronic_address
"Linge, O'Donoghue and Nilges" . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.1
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_TOCSY-HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C TOCSY-HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HMBC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HMBC'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_ROESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H ROESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_standard_condition
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details 'referenced to TSPSA'
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 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$SPARKY
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'2D 1H-13C TOCSY-HSQC'
'2D 1H-13C HMBC'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $standard_condition
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name thiostrepton
_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 0 1 QUA C3 C 125.0 0.05 1
2 0 1 QUA HC3 H 7.29 0.02 1
3 0 1 QUA C4 C 156.3 0.05 1
4 0 1 QUA C5 C 126.1 0.05 1
5 0 1 QUA HC5 H 6.89 0.02 1
6 0 1 QUA C6 C 132.7 0.05 1
7 0 1 QUA HC6 H 6.36 0.02 1
8 0 1 QUA C7 C 61.8 0.05 1
9 0 1 QUA HC71 H 3.61 0.02 1
10 0 1 QUA C8 C 70.2 0.05 1
11 0 1 QUA HC8 H 4.53 0.02 1
12 0 1 QUA C9 C 157.2 0.05 1
13 0 1 QUA C10 C 129.8 0.05 1
14 0 1 QUA C11 C 163.6 0.05 1
15 0 1 QUA C13 C 67.3 0.05 1
16 0 1 QUA H13 H 5.33 0.02 1
17 0 1 QUA C14 C 25.7 0.05 1
18 0 1 QUA H141 H 1.40 0.02 1
19 0 1 QUA H142 H 1.40 0.02 1
20 0 1 QUA H143 H 1.40 0.02 1
21 1 2 ILE HA H 2.95 0.02 1
22 1 2 ILE HB H 1.82 0.02 1
23 1 2 ILE HG12 H 1.40 0.02 2
24 1 2 ILE HG13 H 1.14 0.02 2
25 1 2 ILE HG2 H 0.98 0.02 1
26 1 2 ILE HD1 H 0.91 0.02 1
27 1 2 ILE C C 176.7 0.05 1
28 1 2 ILE CA C 68.9 0.05 1
29 1 2 ILE CB C 41.3 0.05 1
30 1 2 ILE CG1 C 27.6 0.05 1
31 1 2 ILE CG2 C 18.5 0.05 1
32 1 2 ILE CD1 C 14.3 0.05 1
33 2 3 ALA H H 7.70 0.02 1
34 2 3 ALA HA H 3.77 0.02 1
35 2 3 ALA HB H 1.21 0.02 1
36 2 3 ALA C C 171.3 0.05 1
37 2 3 ALA CA C 52.1 0.05 1
38 2 3 ALA CB C 21.8 0.05 1
39 2 3 ALA N N 120.6 0.05 1
40 3 4 DHA N N 120.7 0.05 1
41 3 4 DHA H H 7.87 0.02 1
42 3 4 DHA C C 165.8 0.05 1
43 3 4 DHA CA C 135.0 0.05 1
44 3 4 DHA CB C 105.2 0.05 1
45 3 4 DHA HB1 H 5.83 0.02 2
46 3 4 DHA HB2 H 5.34 0.02 2
47 4 5 ALA H H 7.15 0.02 1
48 4 5 ALA HA H 4.79 0.02 1
49 4 5 ALA HB H 1.46 0.02 1
50 4 5 ALA C C 175.8 0.05 1
51 4 5 ALA CA C 54.9 0.05 1
52 4 5 ALA CB C 21.6 0.05 1
53 4 5 ALA N N 111.5 0.05 1
54 5 6 SER H H 9.93 0.02 1
55 5 6 SER HB2 H 4.09 0.02 2
56 5 6 SER HB3 H 2.28 0.02 2
57 5 6 SER C C 172.9 0.05 1
58 5 6 SER CA C 60.7 0.05 1
59 5 6 SER CB C 32.6 0.05 1
60 5 6 SER N N 122.0 0.05 1
61 6 7 BB9 HB H 8.22 0.02 1
62 6 7 BB9 C C 164.4 0.05 1
63 6 7 BB9 CA C 149.0 0.05 1
64 6 7 BB9 CB C 128.1 0.05 1
65 7 8 THR H H 7.05 0.02 1
66 7 8 THR HA H 4.52 0.02 1
67 7 8 THR HB H 1.65 0.02 1
68 7 8 THR HG2 H 0.93 0.02 1
69 7 8 THR C C 171.5 0.05 1
70 7 8 THR CA C 58.2 0.05 1
71 7 8 THR CB C 69.1 0.05 1
72 7 8 THR CG2 C 21.3 0.05 1
73 7 8 THR N N 112.7 0.05 1
74 8 9 DBU H1 H 8.37 0.02 1
75 8 9 DBU HB1 H 6.30 0.02 1
76 8 9 DBU HG1 H 1.69 0.02 1
77 8 9 DBU HG2 H 1.69 0.02 1
78 8 9 DBU HG3 H 1.69 0.02 1
79 8 9 DBU C C 171.5 0.05 1
80 8 9 DBU CA C 131.8 0.05 1
81 8 9 DBU CB C 138.2 0.05 1
82 8 9 DBU CG C 16.8 0.05 1
83 8 9 DBU N N 119.0 0.05 1
84 9 10 CYS HA H 4.82 0.02 1
85 9 10 CYS HB2 H 3.36 0.02 2
86 9 10 CYS HB3 H 3.62 0.02 2
87 9 10 CYS C C 174.1 0.05 1
88 9 10 CYS CA C 82.3 0.05 1
89 9 10 CYS CB C 38.3 0.05 1
90 10 11 TS9 H H 8.08 0.02 1
91 10 11 TS9 HA H 5.60 0.02 1
92 10 11 TS9 HG1 H 3.85 0.02 1
93 10 11 TS9 HG21 H 1.22 0.02 1
94 10 11 TS9 HG22 H 1.22 0.02 1
95 10 11 TS9 HG23 H 1.22 0.02 1
96 10 11 TS9 HD11 H 1.28 0.02 1
97 10 11 TS9 HD12 H 1.28 0.02 1
98 10 11 TS9 HD13 H 1.28 0.02 1
99 10 11 TS9 C C 169.7 0.05 1
100 10 11 TS9 CA C 57.6 0.05 1
101 10 11 TS9 CB C 79.2 0.05 1
102 10 11 TS9 CG1 C 72.0 0.05 1
103 10 11 TS9 CG2 C 22.8 0.05 1
104 10 11 TS9 CD1 C 19.3 0.05 1
105 10 11 TS9 N N 121.2 0.05 1
106 11 12 BB9 HB H 8.25 0.02 1
107 11 12 BB9 C C 164.8 0.05 1
108 11 12 BB9 CA C 152.5 0.05 1
109 11 12 BB9 CB C 127.3 0.05 1
110 12 13 THR H H 8.65 0.02 1
111 12 13 THR HA H 5.91 0.02 1
112 12 13 THR HB H 6.30 0.02 1
113 12 13 THR HG2 H 1.70 0.02 1
114 12 13 THR C C 172.8 0.05 1
115 12 13 THR CA C 58.1 0.05 1
116 12 13 THR CB C 75.5 0.05 1
117 12 13 THR CG2 C 21.6 0.05 1
118 12 13 THR N N 111.1 0.05 1
119 13 14 BB9 HB H 7.54 0.02 1
120 13 14 BB9 HC H 5.35 0.02 1
121 13 14 BB9 C C 66.9 0.05 1
122 13 14 BB9 CA C 160.2 0.05 1
123 13 14 BB9 CB C 120.4 0.05 1
124 14 15 MH6 HB2 H 2.93 0.02 2
125 14 15 MH6 HB3 H 3.46 0.02 2
126 14 15 MH6 C C 171.0 0.05 1
127 14 15 MH6 CA C 164.6 0.05 1
128 14 15 MH6 CB C 27.5 0.05 1
129 15 16 BB9 HB H 8.29 0.02 1
130 15 16 BB9 C C 162.3 0.05 1
131 15 16 BB9 CA C 152.9 0.05 1
132 15 16 BB9 CB C 130.3 0.05 1
133 16 17 DHA H H 10.05 0.02 1
134 16 17 DHA HB1 H 6.69 0.02 2
135 16 17 DHA HB2 H 5.64 0.02 2
136 16 17 DHA C C 168.9 0.05 1
137 16 17 DHA CA C 136.1 0.05 1
138 16 17 DHA CB C 106.6 0.05 1
139 16 17 DHA N N 123.0 0.05 1
140 17 18 NH2 HN1 H 7.42 0.02 2
141 17 18 NH2 HN2 H 6.42 0.02 2
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