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_