data_4921
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of poneratoxin
;
_BMRB_accession_number 4921
_BMRB_flat_file_name bmr4921.str
_Entry_type original
_Submission_date 2000-12-13
_Accession_date 2000-12-13
_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 Poznanski J. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
coupling_constants 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 153
"coupling constants" 20
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-07-16 update BMRB 'Updating non-standard residue'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Poneratoxin, a neurotoxin from ant venom. Structure and expression in insect cells
and construction of a bio-insecticide
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15153103
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Szolajska E. . .
2 Poznanski J. . .
3 Ferber M. L. .
4 Michalik J. . .
5 Gout E. . .
6 Fender P. . .
7 Bailly I. . .
8 Dublet B. . .
9 Chroboczek J. . .
stop_
_Journal_abbreviation 'Eur. J. Biochem.'
_Journal_volume 271
_Journal_issue 11
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 2127
_Page_last 2136
_Year 2004
_Details .
loop_
_Keyword
toxin
neurotoxin
'sodium channel inhibitor'
stop_
save_
#######################################
# Cited references within the entry #
#######################################
save_ref1
_Saveframe_category citation
_Citation_full
;
Poneratoxin, neurotoxic pentacosapeptide from ant venom: synthetic, biological and conformational studies.;
(In) Schneider C.H., Eberles A.N. (eds.); Peptides 1992, pp.759-760, Escom Science Publishers, Leiden (1993).
;
_Citation_title .
_Citation_status published
_Citation_type book
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
_Journal_abbreviation .
_Journal_name_full .
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first .
_Page_last .
_Year .
_Details .
save_
save_ref2
_Saveframe_category citation
_Citation_full
;
Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A.
NMRPipe: a multidimensional spectral processing system based on UNIX pipes.
J Biomol NMR. 1995 Nov;6(3):277-93.
;
_Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 8520220
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Delaglio F. . .
2 Grzesiek S. . .
3 Vuister G.W. W. .
4 Zhu G. . .
5 Pfeifer J. . .
6 Bax A. . .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_name_full 'Journal of biomolecular NMR'
_Journal_volume 6
_Journal_issue 3
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 277
_Page_last 293
_Year 1995
_Details
;
The NMRPipe system is a UNIX software environment of processing, graphics, and
analysis tools designed to meet current routine and research-oriented
multidimensional processing requirements, and to anticipate and accommodate
future demands and developments. The system is based on UNIX pipes, which allow
programs running simultaneously to exchange streams of data under user control.
In an NMRPipe processing scheme, a stream of spectral data flows through a
pipeline of processing programs, each of which performs one component of the
overall scheme, such as Fourier transformation or linear prediction. Complete
multidimensional processing schemes are constructed as simple UNIX shell
scripts. The processing modules themselves maintain and exploit accurate
records of data sizes, detection modes, and calibration information in all
dimensions, so that schemes can be constructed without the need to explicitly
define or anticipate data sizes or storage details of real and imaginary
channels during processing. The asynchronous pipeline scheme provides other
substantial advantages, including high flexibility, favorable processing
speeds, choice of both all-in-memory and disk-bound processing, easy adaptation
to different data formats, simpler software development and maintenance, and
the ability to distribute processing tasks on multi-CPU computers and computer
networks.
;
save_
save_ref3
_Saveframe_category citation
_Citation_full
;
Bartels,CH; Xia,T-H; Billeter,M; Guntert,P; Wuthrich,K. (1995)
The program XEASY for computer-supported NMR specreal analysis of
biological macromolecules. J. Biomol. NMR 5,1-10
;
_Citation_title .
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
_Journal_abbreviation .
_Journal_name_full .
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first .
_Page_last .
_Year .
_Details .
save_
save_ref4
_Saveframe_category citation
_Citation_full
;
Guntert P, Mumenthaler C, Wuthrich K.
Torsion angle dynamics for NMR structure calculation with the new program DYANA.
J Mol Biol. 1997 Oct 17;273(1):283-98.
;
_Citation_title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 9367762
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Guntert P. . .
2 Mumenthaler C. . .
3 Wuthrich K. . .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_name_full 'Journal of molecular biology'
_Journal_volume 273
_Journal_issue 1
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 283
_Page_last 298
_Year 1997
_Details
;
The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient
calculation of three-dimensional protein and nucleic acid structures from
distance constraints and torsion angle constraints collected by nuclear
magnetic resonance (NMR) experiments performs simulated annealing by molecular
dynamics in torsion angle space and uses a fast recursive algorithm to
integrate the equations of motions. Torsion angle dynamics can be more
efficient than molecular dynamics in Cartesian coordinate space because of the
reduced number of degrees of freedom and the concomitant absence of
high-frequency bond and angle vibrations, which allows for the use of longer
time-steps and/or higher temperatures in the structure calculation. It also
represents a significant advance over the variable target function method in
torsion angle space with the REDAC strategy used by the predecessor program
DIANA. DYANA computation times per accepted conformer in the "bundle" used to
represent the NMR structure compare favorably with those of other presently
available structure calculation algorithms, and are of the order of 160 seconds
for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300
computer. Test calculations starting from conformers with random torsion angle
values further showed that DYANA is capable of efficient calculation of
high-quality protein structures with up to 400 amino acid residues, and of
nucleic acid structures.
;
save_
save_ref5
_Saveframe_category citation
_Citation_full
;
Brunger, AT (1992) X-PLOR version 3.1.
A systef mr X-ray crystallography and NMR,
Yale University Press, New Haven
;
_Citation_title book
_Citation_status published
_Citation_type .
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
_Journal_abbreviation .
_Journal_name_full .
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_system_PAC-TX
_Saveframe_category molecular_system
_Mol_system_name PONERATOXIN
_Abbreviation_common PAC-TX
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Poneratoxin $px
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Biological_function
;
Neurotoxin
Sodium channel inhibitor
;
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_px
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Poneratoxin
_Abbreviation_common PAC-TX
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 26
_Mol_residue_sequence
;
FLPLLILGSLLMTPPVIQAI
HDAQRX
;
loop_
_Residue_seq_code
_Residue_label
1 PHE 2 LEU 3 PRO 4 LEU 5 LEU
6 ILE 7 LEU 8 GLY 9 SER 10 LEU
11 LEU 12 MET 13 THR 14 PRO 15 PRO
16 VAL 17 ILE 18 GLN 19 ALA 20 ILE
21 HIS 22 ASP 23 ALA 24 GLN 25 ARG
26 NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-11-09
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 1G92 "Solution Structure Of Poneratoxin" 96.00 25 100.00 100.00 3.56e-06
SP P41736 "RecName: Full=Poneratoxin; Short=PoTX; AltName: Full=Pac-TX [Paraponera clavata]" 96.00 25 100.00 100.00 3.56e-06
stop_
save_
######################
# Polymer residues #
######################
save_chem_comp_NH2
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common 'AMINO GROUP'
_BMRB_code .
_PDB_code NH2
_Standard_residue_derivative .
_Molecular_mass 16.023
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Wed Jul 20 11:58:19 2011
;
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
$px ant 55425 Eukaryota Metazoa Paraponera clavata
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
$px 'chemical synthesis' . . . . . 'identical to the natural'
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$px 3 mM .
D2O 75 % .
TFE 25 % .
stop_
save_
############################
# Computer software used #
############################
save_UXNMR
_Saveframe_category software
_Name UXNMR
_Version 930601.3
loop_
_Task
'data collection'
stop_
_Details Bruker
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 1.7
loop_
_Task
'data processing'
stop_
_Details .
_Citation_label $ref2
save_
save_XEasy
_Saveframe_category software
_Name XEasy
_Version 1.3.11
loop_
_Task
'data analysis'
stop_
_Details .
_Citation_label $ref3
save_
save_DYANA
_Saveframe_category software
_Name DYANA
_Version 1.5
loop_
_Task
'structure solution'
stop_
_Details .
_Citation_label $ref4
save_
save_X-PLOR
_Saveframe_category software
_Name X-PLOR
_Version 3.1
loop_
_Task
refinement
stop_
_Details .
_Citation_label $ref5
save_
save_SYBYL
_Saveframe_category software
_Name SYBYL
_Version 6.5
loop_
_Task
'data analysis'
stop_
_Details Biosym
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AMX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_DQF-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label $sample
save_
save_2D_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample
save_
save_TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name TOCSY
_Sample_label $sample
save_
save_NMR_applied_experiment
_Saveframe_category NMR_applied_experiment
_Experiment_name NMR_applied_experiment
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_cond
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.5 0.2 pH
temperature 298 1 K
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample
stop_
_Sample_conditions_label $cond
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name Poneratoxin
_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 PHE HA H 3.91 0.01 1
2 . 1 PHE HB2 H 3.00 0.01 1
3 . 1 PHE HB3 H 3.00 0.01 1
4 . 1 PHE HD1 H 7.18 0.01 1
5 . 1 PHE HD2 H 7.18 0.01 1
6 . 1 PHE HE1 H 7.27 0.01 1
7 . 1 PHE HE2 H 7.27 0.01 1
8 . 1 PHE HZ H 7.22 0.01 1
9 . 2 LEU H H 7.84 0.01 1
10 . 2 LEU HA H 4.30 0.01 1
11 . 2 LEU HB2 H 1.51 0.01 1
12 . 2 LEU HB3 H 1.51 0.01 1
13 . 2 LEU HG H 1.25 0.01 1
14 . 2 LEU HD1 H 0.87 0.01 2
15 . 2 LEU HD2 H 0.83 0.01 2
16 . 3 PRO HA H 4.14 0.01 1
17 . 3 PRO HB2 H 2.21 0.01 2
18 . 3 PRO HB3 H 1.64 0.01 2
19 . 3 PRO HG2 H 1.79 0.01 1
20 . 3 PRO HG3 H 1.79 0.01 1
21 . 3 PRO HD2 H 3.45 0.01 2
22 . 3 PRO HD3 H 2.68 0.01 2
23 . 4 LEU H H 7.13 0.01 1
24 . 4 LEU HA H 4.11 0.01 1
25 . 4 LEU HB2 H 1.78 0.01 2
26 . 4 LEU HB3 H 1.62 0.01 2
27 . 4 LEU HG H 1.67 0.01 1
28 . 4 LEU HD1 H 0.95 0.01 2
29 . 4 LEU HD2 H 0.86 0.01 2
30 . 5 LEU H H 7.60 0.01 1
31 . 5 LEU HA H 4.09 0.01 1
32 . 5 LEU HB2 H 1.78 0.01 2
33 . 5 LEU HB3 H 1.60 0.01 2
34 . 5 LEU HG H 0.96 0.01 1
35 . 5 LEU HD1 H 0.86 0.01 2
36 . 5 LEU HD2 H 0.79 0.01 2
37 . 6 ILE H H 7.80 0.01 1
38 . 6 ILE HA H 3.64 0.01 1
39 . 6 ILE HB H 1.83 0.01 1
40 . 6 ILE HG2 H 0.81 0.01 1
41 . 6 ILE HG12 H 1.55 0.01 1
42 . 6 ILE HG13 H 1.07 0.01 1
43 . 6 ILE HD1 H 0.73 0.01 1
44 . 7 LEU H H 8.03 0.01 1
45 . 7 LEU HA H 4.02 0.01 1
46 . 7 LEU HB2 H 1.65 0.01 1
47 . 7 LEU HB3 H 1.65 0.01 1
48 . 7 LEU HD1 H 0.81 0.01 1
49 . 7 LEU HD2 H 0.81 0.01 1
50 . 8 GLY H H 8.33 0.01 1
51 . 8 GLY HA2 H 3.78 0.01 2
52 . 8 GLY HA3 H 3.71 0.01 2
53 . 9 SER H H 7.74 0.01 1
54 . 9 SER HA H 4.21 0.01 1
55 . 9 SER HB2 H 4.03 0.01 2
56 . 9 SER HB3 H 3.88 0.01 2
57 . 10 LEU H H 7.99 0.01 1
58 . 10 LEU HA H 4.13 0.01 1
59 . 10 LEU HB2 H 1.93 0.01 2
60 . 10 LEU HB3 H 1.79 0.01 2
61 . 10 LEU HG H 1.49 0.01 1
62 . 10 LEU HD1 H 1.20 0.01 2
63 . 10 LEU HD2 H 0.79 0.01 2
64 . 11 LEU H H 8.00 0.01 1
65 . 11 LEU HA H 4.17 0.01 1
66 . 11 LEU HB2 H 1.90 0.01 2
67 . 11 LEU HB3 H 1.79 0.01 2
68 . 11 LEU HD1 H 0.77 0.01 1
69 . 11 LEU HD2 H 0.77 0.01 1
70 . 12 MET H H 7.61 0.01 1
71 . 12 MET HA H 4.51 0.01 1
72 . 12 MET HB2 H 2.10 0.01 1
73 . 12 MET HB3 H 2.10 0.01 1
74 . 12 MET HG2 H 2.61 0.01 2
75 . 12 MET HG3 H 2.51 0.01 2
76 . 13 THR H H 7.55 0.01 1
77 . 13 THR HA H 4.51 0.01 1
78 . 13 THR HB H 4.25 0.01 1
79 . 13 THR HG2 H 1.24 0.01 1
80 . 14 PRO HA H 4.44 0.01 1
81 . 14 PRO HB2 H 2.34 0.01 2
82 . 14 PRO HB3 H 1.88 0.01 2
83 . 14 PRO HG2 H 2.15 0.01 2
84 . 14 PRO HG3 H 1.97 0.01 2
85 . 14 PRO HD2 H 4.01 0.01 1
86 . 14 PRO HD3 H 3.56 0.01 1
87 . 15 PRO HA H 4.29 0.01 1
88 . 15 PRO HB2 H 2.27 0.01 2
89 . 15 PRO HB3 H 1.84 0.01 2
90 . 15 PRO HG2 H 2.07 0.01 2
91 . 15 PRO HG3 H 1.97 0.01 2
92 . 15 PRO HD2 H 3.63 0.01 1
93 . 15 PRO HD3 H 3.63 0.01 1
94 . 16 VAL H H 7.26 0.01 1
95 . 16 VAL HA H 3.71 0.01 1
96 . 16 VAL HB H 2.16 0.01 1
97 . 16 VAL HG1 H 0.97 0.01 2
98 . 16 VAL HG2 H 0.92 0.01 2
99 . 17 ILE H H 7.55 0.01 1
100 . 17 ILE HA H 3.64 0.01 1
101 . 17 ILE HB H 1.90 0.01 1
102 . 17 ILE HG2 H 1.52 0.01 1
103 . 17 ILE HG12 H 0.74 0.01 1
104 . 17 ILE HG13 H 0.74 0.01 1
105 . 17 ILE HD1 H 1.18 0.01 1
106 . 18 GLN H H 7.66 0.01 1
107 . 18 GLN HA H 3.83 0.01 1
108 . 18 GLN HB2 H 2.09 0.01 1
109 . 18 GLN HB3 H 2.09 0.01 1
110 . 18 GLN HG2 H 2.33 0.01 1
111 . 18 GLN HG3 H 2.28 0.01 1
112 . 18 GLN HE21 H 7.66 0.01 2
113 . 18 GLN HE22 H 6.44 0.01 2
114 . 19 ALA H H 7.95 0.01 1
115 . 19 ALA HA H 4.13 0.01 1
116 . 19 ALA HB H 1.51 0.01 1
117 . 20 ILE H H 8.39 0.01 1
118 . 20 ILE HA H 3.63 0.01 1
119 . 20 ILE HB H 1.84 0.01 1
120 . 20 ILE HG2 H 0.74 0.01 1
121 . 20 ILE HG12 H 0.98 0.01 1
122 . 20 ILE HG13 H 0.98 0.01 1
123 . 20 ILE HD1 H 0.79 0.01 1
124 . 21 HIS H H 8.39 0.01 1
125 . 21 HIS HA H 4.21 0.01 1
126 . 21 HIS HB2 H 3.34 0.01 2
127 . 21 HIS HB3 H 3.28 0.01 2
128 . 21 HIS HD2 H 7.23 0.01 1
129 . 21 HIS HE1 H 8.33 0.01 1
130 . 22 ASP H H 8.77 0.01 1
131 . 22 ASP HA H 4.37 0.01 1
132 . 22 ASP HB2 H 2.83 0.01 2
133 . 22 ASP HB3 H 2.69 0.01 2
134 . 23 ALA H H 8.13 0.01 1
135 . 23 ALA HA H 4.12 0.01 1
136 . 23 ALA HB H 1.48 0.01 1
137 . 24 GLN H H 7.84 0.01 1
138 . 24 GLN HA H 4.07 0.01 1
139 . 24 GLN HB2 H 2.08 0.01 2
140 . 24 GLN HB3 H 2.69 0.01 2
141 . 24 GLN HG2 H 2.52 0.01 2
142 . 24 GLN HG3 H 2.37 0.01 2
143 . 24 GLN HE21 H 7.07 0.01 2
144 . 24 GLN HE22 H 6.37 0.01 2
145 . 25 ARG H H 7.62 0.01 1
146 . 25 ARG HA H 4.12 0.01 1
147 . 25 ARG HB2 H 1.84 0.01 2
148 . 25 ARG HB3 H 1.78 0.01 2
149 . 25 ARG HG2 H 1.67 0.01 2
150 . 25 ARG HG3 H 1.60 0.01 2
151 . 25 ARG HD2 H 3.10 0.01 1
152 . 25 ARG HD3 H 3.10 0.01 1
153 . 25 ARG HE H 7.17 0.01 1
stop_
save_
########################
# Coupling constants #
########################
save_J_values_set_1
_Saveframe_category coupling_constants
_Details .
loop_
_Sample_label
$sample
stop_
_Sample_conditions_label $cond
_Spectrometer_frequency_1H 500
_Mol_system_component_name Poneratoxin
_Text_data_format .
_Text_data .
loop_
_Coupling_constant_ID
_Coupling_constant_code
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_name
_Coupling_constant_value
_Coupling_constant_min_value
_Coupling_constant_max_value
_Coupling_constant_value_error
1 3JHNHA 2 LEU H 2 LEU HA 7.31 . . 1.0
2 3JHNHA 4 LEU H 4 LEU HA 4.34 . . 1.0
3 3JHNHA 5 LEU H 5 LEU HA 4.41 . . 1.0
4 3JHNHA 6 ILE H 6 ILE HA 7.48 . . 1.0
5 3JHNHA 7 LEU H 7 LEU HA 5.37 . . 1.0
6 3JHNHA 9 SER H 9 SER HA 4.38 . . 1.0
7 3JHNHA 10 LEU H 10 LEU HA 5.95 . . 1.0
8 3JHNHA 11 LEU H 11 LEU HA 5.08 . . 1.0
9 3JHNHA 12 MET H 12 MET HA 4.39 . . 1.0
10 3JHNHA 13 THR H 13 THR HA 7.09 . . 1.0
11 3JHNHA 16 VAL H 16 VAL HA 8.06 . . 1.0
12 3JHNHA 17 ILE H 17 ILE HA 7.13 . . 1.0
13 3JHNHA 18 GLN H 18 GLN HA 4.30 . . 1.0
14 3JHNHA 19 ALA H 19 ALA HA 4.32 . . 1.0
15 3JHNHA 20 ILE H 20 ILE HA 7.66 . . 1.0
16 3JHNHA 21 HIS H 21 HIS HA 6.31 . . 1.0
17 3JHNHA 22 ASP H 22 ASP HA 6.20 . . 1.0
18 3JHNHA 23 ALA H 23 ALA HA 5.03 . . 1.0
19 3JHNHA 24 GLN H 24 GLN HA 6.08 . . 1.0
20 3JHNHA 25 ARG H 25 ARG HA 4.34 . . 1.0
stop_
save_