data_4418 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4418 _Entry.Title ; NMR structure with tightly bound water molecules of cytotoxin II (cardiotoxin) from Naja naja oxiana in aqueous solution (minor form) ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-09-23 _Entry.Accession_date 1999-09-24 _Entry.Last_release_date 1999-11-24 _Entry.Original_release_date 1999-11-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'minor form of CTII in solution, due to cis/trans (1/6) isomerization of the Val7-Pro8 peptide bond' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 D. Dementieva . V. . 4418 2 E. Bocharov . V. . 4418 3 A. Arseniev . S. . 4418 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4418 coupling_constants 1 4418 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 443 4418 'coupling constants' 52 4418 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 1999-11-24 1999-09-23 original author . 4418 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4419 . 4418 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4418 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99359382 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Dementieva, D. V., Bocharov, E. V., and Arseniev, A. S., "Two forms of cytotoxin II (cardiotoxin) from Naja naja oxiana in aqueous solution. Spatial structures with tightly bound water molecules.," Eur. J. Biochem. 263, 152-162 (1999).' _Citation.Title ; Two forms of cytotoxin II (cardiotoxin) from Naja naja oxiana in aqueous solution. Spatial structures with tightly bound water molecules ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 263 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 152 _Citation.Page_last 162 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Dementieva . V. . 4418 1 2 E. Bocharov . V. . 4418 1 3 A. Arseniev . S. . 4418 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bound water' 4418 1 cardiotoxin 4418 1 'cis/trans isomerization' 4418 1 'cytotoxin II' 4418 1 'membrane perturbation' 4418 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 4418 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels C., Xia T.-H., Billeter M., Guntert P. & Wuthrich K. The program XEASY for computer-supported NMR spectral analysis of biological macromolecules, J. Biomol. NMR (1995) 6, 1-10. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-2 _Citation.Sf_category citations _Citation.Sf_framecode ref-2 _Citation.Entry_ID 4418 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation ; Guntert P., Mumenthaler C. & Wuthrich K. Torsion angle dynamics for NMR structure calculation with new program DYANA, J. Mol. Biol. (1997) 273, 283-298. ; _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.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. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Guntert P. . . 4418 3 2 C. Mumenthaler C. . . 4418 3 3 K. Wuthrich K. . . 4418 3 stop_ save_ save_ref-3 _Citation.Sf_category citations _Citation.Sf_framecode ref-3 _Citation.Entry_ID 4418 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Schaumann T., Braun W. & Wuthrich K. (1990) The program FANTOM for energy refinement of polypeptides and proteins using a Newton-Raphson minimizer in torsion angle space, Biopolymers 29, 679-694. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-4 _Citation.Sf_category citations _Citation.Sf_framecode ref-4 _Citation.Entry_ID 4418 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8744573 _Citation.Full_citation ; Koradi R., Billiter M. & Wutrich, K (1996) MOLMOL: a program for display and analysis of macromolecular structures, J. Mol. Graphics 14, 51-55. ; _Citation.Title 'MOLMOL: a program for display and analysis of macromolecular structures.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full 'Journal of molecular graphics' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0263-7855 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 51 _Citation.Page_last 32 _Citation.Year 1996 _Citation.Details ; MOLMOL is a molecular graphics program for display, analysis, and manipulation of three-dimensional structures of biological macromolecules, with special emphasis on nuclear magnetic resonance (NMR) solution structures of proteins and nucleic acids. MOLMOL has a graphical user interface with menus, dialog boxes, and on-line help. The display possibilities include conventional presentation, as well as novel schematic drawings, with the option of combining different presentations in one view of a molecule. Covalent molecular structures can be modified by addition or removal of individual atoms and bonds, and three-dimensional structures can be manipulated by interactive rotation about individual bonds. Special efforts were made to allow for appropriate display and analysis of the sets of typically 20-40 conformers that are conventionally used to represent the result of an NMR structure determination, using functions for superimposing sets of conformers, calculation of root mean square distance (RMSD) values, identification of hydrogen bonds, checking and displaying violations of NMR constraints, and identification and listing of short distances between pairs of hydrogen atoms. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 R. Koradi R. . . 4418 5 2 M. Billeter M. . . 4418 5 3 K. Wuthrich K. . . 4418 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CTII _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CTII _Assembly.Entry_ID 4418 _Assembly.ID 1 _Assembly.Name 'cytotoxin 2, minor form' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'fully oxidized' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4418 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CTII 1 $CTII . . . native . . . . . 4418 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 4418 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 4418 1 3 disulfide single . 1 . 1 CYS 42 42 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . 4418 1 4 disulfide single . 1 . 1 CYS 54 54 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 4418 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1CB9 . 'Chain A, Nmr Structure With Tightly Bound Water Molecules Of Cytotoxin Ii (Cardiotoxin) From Naja Naja Oxiana In Aqueous Solution (Major Form).' . . . . 4418 1 yes PDB 1CCQ . 'Chain A, Nmr Structure With Tightly Bound Water Molecules Of Cytotoxin Ii (Cardiotoxin) From Naja Naja Oxiana In Aqueous Solution (Minor Form)' . . . . 4418 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CTII abbreviation 4418 1 'cytotoxin 2, minor form' system 4418 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'CTII damage cells by membrane perturbation.' 4418 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CTII _Entity.Sf_category entity _Entity.Sf_framecode CTII _Entity.Entry_ID 4418 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytotoxin 2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LKCKKLVPLFSKTCPAGKNL CYKMFMVAAPHVPVKRGCID VCPKSSLLVKYVCCNTDKCN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6620 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Two forms of CTII presence in solution due to cis/trans (1/6) isomerization of the Val7-Pro8 peptide bond.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4419 . "cytotoxin 2" . . . . . 100.00 60 100.00 100.00 5.11e-33 . . . . 4418 1 2 no PDB 1CB9 . "Nmr Structure With Tightly Bound Water Molecules Of Cytotoxin Ii (Cardiotoxin) From Naja Naja Oxiana In Aqueous Solution (Major" . . . . . 98.33 60 100.00 100.00 2.41e-32 . . . . 4418 1 3 no PDB 1CCQ . "Nmr Structure With Tightly Bound Water Molecules Of Cytotoxin Ii (Cardiotoxin) From Naja Naja Oxiana In Aqueous Solution (Minor" . . . . . 98.33 60 100.00 100.00 2.41e-32 . . . . 4418 1 4 no PDB 1FFJ . "Nmr Structure Of Cardiotoxin In Dpc-Micelle" . . . . . 98.33 60 100.00 100.00 2.41e-32 . . . . 4418 1 5 no GB AAB24494 . "Vc-5=cytotoxin [Naja oxiana=snakes, venom, Peptide, 60 aa]" . . . . . 100.00 60 98.33 100.00 8.51e-33 . . . . 4418 1 6 no SP P01441 . "RecName: Full=Cytotoxin 2; AltName: Full=Cytotoxin II; Short=CTII" . . . . . 100.00 60 100.00 100.00 5.11e-33 . . . . 4418 1 7 no SP Q9PS34 . "RecName: Full=Cytotoxin Vc-5" . . . . . 100.00 60 98.33 100.00 8.51e-33 . . . . 4418 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID cardiotoxin variant 4418 1 CTII abbreviation 4418 1 'cytotoxin 2' common 4418 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 4418 1 2 . LYS . 4418 1 3 . CYS . 4418 1 4 . LYS . 4418 1 5 . LYS . 4418 1 6 . LEU . 4418 1 7 . VAL . 4418 1 8 . PRO . 4418 1 9 . LEU . 4418 1 10 . PHE . 4418 1 11 . SER . 4418 1 12 . LYS . 4418 1 13 . THR . 4418 1 14 . CYS . 4418 1 15 . PRO . 4418 1 16 . ALA . 4418 1 17 . GLY . 4418 1 18 . LYS . 4418 1 19 . ASN . 4418 1 20 . LEU . 4418 1 21 . CYS . 4418 1 22 . TYR . 4418 1 23 . LYS . 4418 1 24 . MET . 4418 1 25 . PHE . 4418 1 26 . MET . 4418 1 27 . VAL . 4418 1 28 . ALA . 4418 1 29 . ALA . 4418 1 30 . PRO . 4418 1 31 . HIS . 4418 1 32 . VAL . 4418 1 33 . PRO . 4418 1 34 . VAL . 4418 1 35 . LYS . 4418 1 36 . ARG . 4418 1 37 . GLY . 4418 1 38 . CYS . 4418 1 39 . ILE . 4418 1 40 . ASP . 4418 1 41 . VAL . 4418 1 42 . CYS . 4418 1 43 . PRO . 4418 1 44 . LYS . 4418 1 45 . SER . 4418 1 46 . SER . 4418 1 47 . LEU . 4418 1 48 . LEU . 4418 1 49 . VAL . 4418 1 50 . LYS . 4418 1 51 . TYR . 4418 1 52 . VAL . 4418 1 53 . CYS . 4418 1 54 . CYS . 4418 1 55 . ASN . 4418 1 56 . THR . 4418 1 57 . ASP . 4418 1 58 . LYS . 4418 1 59 . CYS . 4418 1 60 . ASN . 4418 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 4418 1 . LYS 2 2 4418 1 . CYS 3 3 4418 1 . LYS 4 4 4418 1 . LYS 5 5 4418 1 . LEU 6 6 4418 1 . VAL 7 7 4418 1 . PRO 8 8 4418 1 . LEU 9 9 4418 1 . PHE 10 10 4418 1 . SER 11 11 4418 1 . LYS 12 12 4418 1 . THR 13 13 4418 1 . CYS 14 14 4418 1 . PRO 15 15 4418 1 . ALA 16 16 4418 1 . GLY 17 17 4418 1 . LYS 18 18 4418 1 . ASN 19 19 4418 1 . LEU 20 20 4418 1 . CYS 21 21 4418 1 . TYR 22 22 4418 1 . LYS 23 23 4418 1 . MET 24 24 4418 1 . PHE 25 25 4418 1 . MET 26 26 4418 1 . VAL 27 27 4418 1 . ALA 28 28 4418 1 . ALA 29 29 4418 1 . PRO 30 30 4418 1 . HIS 31 31 4418 1 . VAL 32 32 4418 1 . PRO 33 33 4418 1 . VAL 34 34 4418 1 . LYS 35 35 4418 1 . ARG 36 36 4418 1 . GLY 37 37 4418 1 . CYS 38 38 4418 1 . ILE 39 39 4418 1 . ASP 40 40 4418 1 . VAL 41 41 4418 1 . CYS 42 42 4418 1 . PRO 43 43 4418 1 . LYS 44 44 4418 1 . SER 45 45 4418 1 . SER 46 46 4418 1 . LEU 47 47 4418 1 . LEU 48 48 4418 1 . VAL 49 49 4418 1 . LYS 50 50 4418 1 . TYR 51 51 4418 1 . VAL 52 52 4418 1 . CYS 53 53 4418 1 . CYS 54 54 4418 1 . ASN 55 55 4418 1 . THR 56 56 4418 1 . ASP 57 57 4418 1 . LYS 58 58 4418 1 . CYS 59 59 4418 1 . ASN 60 60 4418 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4418 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CTII . 8657 organism . 'Naja oxiana' 'Central Asian cobra' . . Eukaryota Metazoa Naja oxiana . . . . . . . . . . . . . venom . . . . . . . 4418 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4418 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CTII . 'natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . 'CTII was isolated from snake venom.' . . 4418 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4418 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cytotoxin 2' . . . 1 $CTII . . 5.0 . . mM . . . . 4418 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4418 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 0.1 n/a 4418 1 temperature 303 0.5 K 4418 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4418 _Software.ID 1 _Software.Name XEASY _Software.Version 1.2.11 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 4418 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 4418 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4418 _Software.ID 2 _Software.Name DYANA _Software.Version 1.4 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 4418 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref-2 4418 2 stop_ save_ save_FANTOM _Software.Sf_category software _Software.Sf_framecode FANTOM _Software.Entry_ID 4418 _Software.ID 3 _Software.Name FANTOM _Software.Version 4 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'energy minimization' 4418 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref-3 4418 3 stop_ save_ save_MOLMOL _Software.Sf_category software _Software.Sf_framecode MOLMOL _Software.Entry_ID 4418 _Software.ID 4 _Software.Name MOLMOL _Software.Version 2.5.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'visualization and structure analysis' 4418 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref-4 4418 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4418 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4418 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Unity . 600 . . . 4418 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4418 _Experiment_list.ID 1 _Experiment_list.Details 'In addition, NOESY and ROESY experiments were optimized to obtain water-protein cross-peaks.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4418 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4418 1 3 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4418 1 4 ROESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4418 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4418 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4418 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4418 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4418 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name ROESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4418 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4418 1 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4418 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4418 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU HA H 1 4.09 0.02 . 1 . . . . . . . . 4418 1 2 . 1 1 1 1 LEU HB2 H 1 1.48 0.02 . 1 . . . . . . . . 4418 1 3 . 1 1 1 1 LEU HB3 H 1 1.48 0.02 . 1 . . . . . . . . 4418 1 4 . 1 1 1 1 LEU HG H 1 1.40 0.02 . 1 . . . . . . . . 4418 1 5 . 1 1 1 1 LEU HD11 H 1 0.70 0.02 . 2 . . . . . . . . 4418 1 6 . 1 1 1 1 LEU HD12 H 1 0.70 0.02 . 2 . . . . . . . . 4418 1 7 . 1 1 1 1 LEU HD13 H 1 0.70 0.02 . 2 . . . . . . . . 4418 1 8 . 1 1 1 1 LEU HD21 H 1 0.75 0.02 . 2 . . . . . . . . 4418 1 9 . 1 1 1 1 LEU HD22 H 1 0.75 0.02 . 2 . . . . . . . . 4418 1 10 . 1 1 1 1 LEU HD23 H 1 0.75 0.02 . 2 . . . . . . . . 4418 1 11 . 1 1 2 2 LYS H H 1 8.49 0.02 . 1 . . . . . . . . 4418 1 12 . 1 1 2 2 LYS HA H 1 5.24 0.02 . 1 . . . . . . . . 4418 1 13 . 1 1 2 2 LYS HB2 H 1 1.40 0.02 . 1 . . . . . . . . 4418 1 14 . 1 1 2 2 LYS HB3 H 1 1.40 0.02 . 1 . . . . . . . . 4418 1 15 . 1 1 2 2 LYS HG2 H 1 1.23 0.02 . 2 . . . . . . . . 4418 1 16 . 1 1 2 2 LYS HG3 H 1 1.30 0.02 . 2 . . . . . . . . 4418 1 17 . 1 1 2 2 LYS HD2 H 1 1.41 0.02 . 2 . . . . . . . . 4418 1 18 . 1 1 2 2 LYS HD3 H 1 1.46 0.02 . 2 . . . . . . . . 4418 1 19 . 1 1 2 2 LYS HE2 H 1 2.79 0.02 . 1 . . . . . . . . 4418 1 20 . 1 1 2 2 LYS HE3 H 1 2.79 0.02 . 1 . . . . . . . . 4418 1 21 . 1 1 3 3 CYS H H 1 8.41 0.02 . 1 . . . . . . . . 4418 1 22 . 1 1 3 3 CYS HA H 1 5.00 0.02 . 1 . . . . . . . . 4418 1 23 . 1 1 3 3 CYS HB2 H 1 2.35 0.02 . 2 . . . . . . . . 4418 1 24 . 1 1 3 3 CYS HB3 H 1 2.84 0.02 . 2 . . . . . . . . 4418 1 25 . 1 1 4 4 LYS H H 1 9.45 0.02 . 1 . . . . . . . . 4418 1 26 . 1 1 4 4 LYS HA H 1 4.19 0.02 . 1 . . . . . . . . 4418 1 27 . 1 1 4 4 LYS HB2 H 1 1.30 0.02 . 2 . . . . . . . . 4418 1 28 . 1 1 4 4 LYS HB3 H 1 1.74 0.02 . 2 . . . . . . . . 4418 1 29 . 1 1 4 4 LYS HG2 H 1 1.06 0.02 . 1 . . . . . . . . 4418 1 30 . 1 1 4 4 LYS HG3 H 1 1.06 0.02 . 1 . . . . . . . . 4418 1 31 . 1 1 4 4 LYS HD2 H 1 1.52 0.02 . 1 . . . . . . . . 4418 1 32 . 1 1 4 4 LYS HD3 H 1 1.52 0.02 . 1 . . . . . . . . 4418 1 33 . 1 1 4 4 LYS HE2 H 1 2.91 0.02 . 1 . . . . . . . . 4418 1 34 . 1 1 4 4 LYS HE3 H 1 2.91 0.02 . 1 . . . . . . . . 4418 1 35 . 1 1 5 5 LYS H H 1 7.61 0.02 . 1 . . . . . . . . 4418 1 36 . 1 1 5 5 LYS HA H 1 4.39 0.02 . 1 . . . . . . . . 4418 1 37 . 1 1 5 5 LYS HB2 H 1 1.17 0.02 . 2 . . . . . . . . 4418 1 38 . 1 1 5 5 LYS HB3 H 1 1.85 0.02 . 2 . . . . . . . . 4418 1 39 . 1 1 5 5 LYS HG2 H 1 0.90 0.02 . 1 . . . . . . . . 4418 1 40 . 1 1 5 5 LYS HG3 H 1 0.90 0.02 . 1 . . . . . . . . 4418 1 41 . 1 1 5 5 LYS HD2 H 1 1.60 0.02 . 2 . . . . . . . . 4418 1 42 . 1 1 5 5 LYS HD3 H 1 1.84 0.02 . 2 . . . . . . . . 4418 1 43 . 1 1 5 5 LYS HE2 H 1 2.93 0.02 . 1 . . . . . . . . 4418 1 44 . 1 1 5 5 LYS HE3 H 1 2.93 0.02 . 1 . . . . . . . . 4418 1 45 . 1 1 6 6 LEU H H 1 8.50 0.02 . 1 . . . . . . . . 4418 1 46 . 1 1 6 6 LEU HA H 1 4.28 0.02 . 1 . . . . . . . . 4418 1 47 . 1 1 6 6 LEU HB2 H 1 1.63 0.02 . 2 . . . . . . . . 4418 1 48 . 1 1 6 6 LEU HB3 H 1 1.54 0.02 . 2 . . . . . . . . 4418 1 49 . 1 1 6 6 LEU HG H 1 1.53 0.02 . 1 . . . . . . . . 4418 1 50 . 1 1 6 6 LEU HD11 H 1 0.70 0.02 . 2 . . . . . . . . 4418 1 51 . 1 1 6 6 LEU HD12 H 1 0.70 0.02 . 2 . . . . . . . . 4418 1 52 . 1 1 6 6 LEU HD13 H 1 0.70 0.02 . 2 . . . . . . . . 4418 1 53 . 1 1 6 6 LEU HD21 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 54 . 1 1 6 6 LEU HD22 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 55 . 1 1 6 6 LEU HD23 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 56 . 1 1 7 7 VAL H H 1 8.02 0.02 . 1 . . . . . . . . 4418 1 57 . 1 1 7 7 VAL HA H 1 3.87 0.02 . 1 . . . . . . . . 4418 1 58 . 1 1 7 7 VAL HB H 1 1.95 0.02 . 1 . . . . . . . . 4418 1 59 . 1 1 7 7 VAL HG11 H 1 0.85 0.02 . 2 . . . . . . . . 4418 1 60 . 1 1 7 7 VAL HG12 H 1 0.85 0.02 . 2 . . . . . . . . 4418 1 61 . 1 1 7 7 VAL HG13 H 1 0.85 0.02 . 2 . . . . . . . . 4418 1 62 . 1 1 7 7 VAL HG21 H 1 0.93 0.02 . 2 . . . . . . . . 4418 1 63 . 1 1 7 7 VAL HG22 H 1 0.93 0.02 . 2 . . . . . . . . 4418 1 64 . 1 1 7 7 VAL HG23 H 1 0.93 0.02 . 2 . . . . . . . . 4418 1 65 . 1 1 8 8 PRO HA H 1 4.49 0.02 . 1 . . . . . . . . 4418 1 66 . 1 1 8 8 PRO HB2 H 1 2.24 0.02 . 2 . . . . . . . . 4418 1 67 . 1 1 8 8 PRO HB3 H 1 1.99 0.02 . 2 . . . . . . . . 4418 1 68 . 1 1 8 8 PRO HG2 H 1 1.55 0.02 . 1 . . . . . . . . 4418 1 69 . 1 1 8 8 PRO HG3 H 1 1.55 0.02 . 1 . . . . . . . . 4418 1 70 . 1 1 8 8 PRO HD2 H 1 3.34 0.02 . 2 . . . . . . . . 4418 1 71 . 1 1 8 8 PRO HD3 H 1 3.48 0.02 . 2 . . . . . . . . 4418 1 72 . 1 1 9 9 LEU H H 1 8.38 0.02 . 1 . . . . . . . . 4418 1 73 . 1 1 9 9 LEU HA H 1 4.17 0.02 . 1 . . . . . . . . 4418 1 74 . 1 1 9 9 LEU HB2 H 1 1.38 0.02 . 2 . . . . . . . . 4418 1 75 . 1 1 9 9 LEU HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4418 1 76 . 1 1 9 9 LEU HG H 1 1.72 0.02 . 1 . . . . . . . . 4418 1 77 . 1 1 9 9 LEU HD11 H 1 0.88 0.02 . 2 . . . . . . . . 4418 1 78 . 1 1 9 9 LEU HD12 H 1 0.88 0.02 . 2 . . . . . . . . 4418 1 79 . 1 1 9 9 LEU HD13 H 1 0.88 0.02 . 2 . . . . . . . . 4418 1 80 . 1 1 9 9 LEU HD21 H 1 0.80 0.02 . 2 . . . . . . . . 4418 1 81 . 1 1 9 9 LEU HD22 H 1 0.80 0.02 . 2 . . . . . . . . 4418 1 82 . 1 1 9 9 LEU HD23 H 1 0.80 0.02 . 2 . . . . . . . . 4418 1 83 . 1 1 10 10 PHE H H 1 7.78 0.02 . 1 . . . . . . . . 4418 1 84 . 1 1 10 10 PHE HA H 1 4.48 0.02 . 1 . . . . . . . . 4418 1 85 . 1 1 10 10 PHE HB2 H 1 3.14 0.02 . 2 . . . . . . . . 4418 1 86 . 1 1 10 10 PHE HB3 H 1 3.06 0.02 . 2 . . . . . . . . 4418 1 87 . 1 1 10 10 PHE HD1 H 1 7.23 0.02 . 1 . . . . . . . . 4418 1 88 . 1 1 10 10 PHE HD2 H 1 7.23 0.02 . 1 . . . . . . . . 4418 1 89 . 1 1 10 10 PHE HE1 H 1 7.33 0.02 . 1 . . . . . . . . 4418 1 90 . 1 1 10 10 PHE HE2 H 1 7.33 0.02 . 1 . . . . . . . . 4418 1 91 . 1 1 10 10 PHE HZ H 1 7.28 0.02 . 1 . . . . . . . . 4418 1 92 . 1 1 11 11 SER H H 1 8.37 0.02 . 1 . . . . . . . . 4418 1 93 . 1 1 11 11 SER HA H 1 4.67 0.02 . 1 . . . . . . . . 4418 1 94 . 1 1 11 11 SER HB2 H 1 3.50 0.02 . 2 . . . . . . . . 4418 1 95 . 1 1 11 11 SER HB3 H 1 3.60 0.02 . 2 . . . . . . . . 4418 1 96 . 1 1 12 12 LYS H H 1 8.40 0.02 . 1 . . . . . . . . 4418 1 97 . 1 1 12 12 LYS HA H 1 4.63 0.02 . 1 . . . . . . . . 4418 1 98 . 1 1 12 12 LYS HB2 H 1 1.65 0.02 . 1 . . . . . . . . 4418 1 99 . 1 1 12 12 LYS HB3 H 1 1.65 0.02 . 1 . . . . . . . . 4418 1 100 . 1 1 12 12 LYS HG2 H 1 1.16 0.02 . 2 . . . . . . . . 4418 1 101 . 1 1 12 12 LYS HG3 H 1 1.30 0.02 . 2 . . . . . . . . 4418 1 102 . 1 1 12 12 LYS HD2 H 1 1.57 0.02 . 2 . . . . . . . . 4418 1 103 . 1 1 12 12 LYS HD3 H 1 1.66 0.02 . 2 . . . . . . . . 4418 1 104 . 1 1 12 12 LYS HE2 H 1 2.96 0.02 . 1 . . . . . . . . 4418 1 105 . 1 1 12 12 LYS HE3 H 1 2.96 0.02 . 1 . . . . . . . . 4418 1 106 . 1 1 13 13 THR H H 1 8.66 0.02 . 1 . . . . . . . . 4418 1 107 . 1 1 13 13 THR HA H 1 4.48 0.02 . 1 . . . . . . . . 4418 1 108 . 1 1 13 13 THR HB H 1 3.95 0.02 . 1 . . . . . . . . 4418 1 109 . 1 1 13 13 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . 4418 1 110 . 1 1 13 13 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . 4418 1 111 . 1 1 13 13 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . 4418 1 112 . 1 1 14 14 CYS H H 1 9.11 0.02 . 1 . . . . . . . . 4418 1 113 . 1 1 14 14 CYS HA H 1 4.92 0.02 . 1 . . . . . . . . 4418 1 114 . 1 1 14 14 CYS HB2 H 1 2.71 0.02 . 2 . . . . . . . . 4418 1 115 . 1 1 14 14 CYS HB3 H 1 3.42 0.02 . 2 . . . . . . . . 4418 1 116 . 1 1 15 15 PRO HA H 1 4.52 0.02 . 1 . . . . . . . . 4418 1 117 . 1 1 15 15 PRO HB2 H 1 1.89 0.02 . 2 . . . . . . . . 4418 1 118 . 1 1 15 15 PRO HB3 H 1 2.31 0.02 . 2 . . . . . . . . 4418 1 119 . 1 1 15 15 PRO HG2 H 1 2.10 0.02 . 2 . . . . . . . . 4418 1 120 . 1 1 15 15 PRO HG3 H 1 1.81 0.02 . 2 . . . . . . . . 4418 1 121 . 1 1 15 15 PRO HD2 H 1 3.90 0.02 . 2 . . . . . . . . 4418 1 122 . 1 1 15 15 PRO HD3 H 1 3.44 0.02 . 2 . . . . . . . . 4418 1 123 . 1 1 16 16 ALA H H 1 8.37 0.02 . 1 . . . . . . . . 4418 1 124 . 1 1 16 16 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 4418 1 125 . 1 1 16 16 ALA HB1 H 1 1.29 0.02 . 1 . . . . . . . . 4418 1 126 . 1 1 16 16 ALA HB2 H 1 1.29 0.02 . 1 . . . . . . . . 4418 1 127 . 1 1 16 16 ALA HB3 H 1 1.29 0.02 . 1 . . . . . . . . 4418 1 128 . 1 1 17 17 GLY H H 1 8.70 0.02 . 1 . . . . . . . . 4418 1 129 . 1 1 17 17 GLY HA2 H 1 4.17 0.02 . 2 . . . . . . . . 4418 1 130 . 1 1 17 17 GLY HA3 H 1 3.58 0.02 . 2 . . . . . . . . 4418 1 131 . 1 1 18 18 LYS H H 1 7.51 0.02 . 1 . . . . . . . . 4418 1 132 . 1 1 18 18 LYS HA H 1 4.19 0.02 . 1 . . . . . . . . 4418 1 133 . 1 1 18 18 LYS HB2 H 1 1.80 0.02 . 1 . . . . . . . . 4418 1 134 . 1 1 18 18 LYS HB3 H 1 1.80 0.02 . 1 . . . . . . . . 4418 1 135 . 1 1 18 18 LYS HG2 H 1 0.97 0.02 . 2 . . . . . . . . 4418 1 136 . 1 1 18 18 LYS HG3 H 1 1.29 0.02 . 2 . . . . . . . . 4418 1 137 . 1 1 18 18 LYS HD2 H 1 1.46 0.02 . 1 . . . . . . . . 4418 1 138 . 1 1 18 18 LYS HD3 H 1 1.46 0.02 . 1 . . . . . . . . 4418 1 139 . 1 1 18 18 LYS HE2 H 1 2.86 0.02 . 1 . . . . . . . . 4418 1 140 . 1 1 18 18 LYS HE3 H 1 2.86 0.02 . 1 . . . . . . . . 4418 1 141 . 1 1 19 19 ASN H H 1 7.83 0.02 . 1 . . . . . . . . 4418 1 142 . 1 1 19 19 ASN HA H 1 4.84 0.02 . 1 . . . . . . . . 4418 1 143 . 1 1 19 19 ASN HB2 H 1 2.56 0.02 . 2 . . . . . . . . 4418 1 144 . 1 1 19 19 ASN HB3 H 1 2.92 0.02 . 2 . . . . . . . . 4418 1 145 . 1 1 19 19 ASN HD21 H 1 6.88 0.02 . 2 . . . . . . . . 4418 1 146 . 1 1 19 19 ASN HD22 H 1 7.41 0.02 . 2 . . . . . . . . 4418 1 147 . 1 1 20 20 LEU H H 1 8.11 0.02 . 1 . . . . . . . . 4418 1 148 . 1 1 20 20 LEU HA H 1 4.77 0.02 . 1 . . . . . . . . 4418 1 149 . 1 1 20 20 LEU HB2 H 1 1.62 0.02 . 2 . . . . . . . . 4418 1 150 . 1 1 20 20 LEU HB3 H 1 1.28 0.02 . 2 . . . . . . . . 4418 1 151 . 1 1 20 20 LEU HG H 1 1.42 0.02 . 1 . . . . . . . . 4418 1 152 . 1 1 20 20 LEU HD11 H 1 0.62 0.02 . 2 . . . . . . . . 4418 1 153 . 1 1 20 20 LEU HD12 H 1 0.62 0.02 . 2 . . . . . . . . 4418 1 154 . 1 1 20 20 LEU HD13 H 1 0.62 0.02 . 2 . . . . . . . . 4418 1 155 . 1 1 20 20 LEU HD21 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 156 . 1 1 20 20 LEU HD22 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 157 . 1 1 20 20 LEU HD23 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 158 . 1 1 21 21 CYS H H 1 9.05 0.02 . 1 . . . . . . . . 4418 1 159 . 1 1 21 21 CYS HA H 1 6.01 0.02 . 1 . . . . . . . . 4418 1 160 . 1 1 21 21 CYS HB2 H 1 2.89 0.02 . 2 . . . . . . . . 4418 1 161 . 1 1 21 21 CYS HB3 H 1 2.98 0.02 . 2 . . . . . . . . 4418 1 162 . 1 1 22 22 TYR H H 1 9.11 0.02 . 1 . . . . . . . . 4418 1 163 . 1 1 22 22 TYR HA H 1 6.01 0.02 . 1 . . . . . . . . 4418 1 164 . 1 1 22 22 TYR HB2 H 1 3.01 0.02 . 2 . . . . . . . . 4418 1 165 . 1 1 22 22 TYR HB3 H 1 2.88 0.02 . 2 . . . . . . . . 4418 1 166 . 1 1 22 22 TYR HD1 H 1 6.58 0.02 . 1 . . . . . . . . 4418 1 167 . 1 1 22 22 TYR HD2 H 1 6.58 0.02 . 1 . . . . . . . . 4418 1 168 . 1 1 22 22 TYR HE1 H 1 6.54 0.02 . 1 . . . . . . . . 4418 1 169 . 1 1 22 22 TYR HE2 H 1 6.54 0.02 . 1 . . . . . . . . 4418 1 170 . 1 1 23 23 LYS H H 1 8.99 0.02 . 1 . . . . . . . . 4418 1 171 . 1 1 23 23 LYS HA H 1 4.78 0.02 . 1 . . . . . . . . 4418 1 172 . 1 1 23 23 LYS HB2 H 1 1.57 0.02 . 2 . . . . . . . . 4418 1 173 . 1 1 23 23 LYS HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4418 1 174 . 1 1 23 23 LYS HG2 H 1 1.35 0.02 . 1 . . . . . . . . 4418 1 175 . 1 1 23 23 LYS HG3 H 1 1.35 0.02 . 1 . . . . . . . . 4418 1 176 . 1 1 23 23 LYS HD2 H 1 1.59 0.02 . 1 . . . . . . . . 4418 1 177 . 1 1 23 23 LYS HD3 H 1 1.59 0.02 . 1 . . . . . . . . 4418 1 178 . 1 1 23 23 LYS HE2 H 1 2.84 0.02 . 1 . . . . . . . . 4418 1 179 . 1 1 23 23 LYS HE3 H 1 2.84 0.02 . 1 . . . . . . . . 4418 1 180 . 1 1 24 24 MET H H 1 8.31 0.02 . 1 . . . . . . . . 4418 1 181 . 1 1 24 24 MET HA H 1 5.15 0.02 . 1 . . . . . . . . 4418 1 182 . 1 1 24 24 MET HB2 H 1 1.51 0.02 . 2 . . . . . . . . 4418 1 183 . 1 1 24 24 MET HB3 H 1 1.66 0.02 . 2 . . . . . . . . 4418 1 184 . 1 1 24 24 MET HG2 H 1 1.25 0.02 . 1 . . . . . . . . 4418 1 185 . 1 1 24 24 MET HG3 H 1 1.25 0.02 . 1 . . . . . . . . 4418 1 186 . 1 1 24 24 MET HE1 H 1 2.15 0.02 . 1 . . . . . . . . 4418 1 187 . 1 1 24 24 MET HE2 H 1 2.15 0.02 . 1 . . . . . . . . 4418 1 188 . 1 1 24 24 MET HE3 H 1 2.15 0.02 . 1 . . . . . . . . 4418 1 189 . 1 1 25 25 PHE H H 1 8.88 0.02 . 1 . . . . . . . . 4418 1 190 . 1 1 25 25 PHE HA H 1 4.87 0.02 . 1 . . . . . . . . 4418 1 191 . 1 1 25 25 PHE HB2 H 1 2.76 0.02 . 2 . . . . . . . . 4418 1 192 . 1 1 25 25 PHE HB3 H 1 2.82 0.02 . 2 . . . . . . . . 4418 1 193 . 1 1 25 25 PHE HD1 H 1 6.86 0.02 . 1 . . . . . . . . 4418 1 194 . 1 1 25 25 PHE HD2 H 1 6.86 0.02 . 1 . . . . . . . . 4418 1 195 . 1 1 25 25 PHE HE1 H 1 6.95 0.02 . 1 . . . . . . . . 4418 1 196 . 1 1 25 25 PHE HE2 H 1 6.95 0.02 . 1 . . . . . . . . 4418 1 197 . 1 1 25 25 PHE HZ H 1 7.12 0.02 . 1 . . . . . . . . 4418 1 198 . 1 1 26 26 MET H H 1 9.32 0.02 . 1 . . . . . . . . 4418 1 199 . 1 1 26 26 MET HA H 1 5.01 0.02 . 1 . . . . . . . . 4418 1 200 . 1 1 26 26 MET HB2 H 1 1.90 0.02 . 2 . . . . . . . . 4418 1 201 . 1 1 26 26 MET HB3 H 1 2.24 0.02 . 2 . . . . . . . . 4418 1 202 . 1 1 26 26 MET HG2 H 1 2.74 0.02 . 2 . . . . . . . . 4418 1 203 . 1 1 26 26 MET HG3 H 1 2.55 0.02 . 2 . . . . . . . . 4418 1 204 . 1 1 26 26 MET HE1 H 1 1.98 0.02 . 1 . . . . . . . . 4418 1 205 . 1 1 26 26 MET HE2 H 1 1.98 0.02 . 1 . . . . . . . . 4418 1 206 . 1 1 26 26 MET HE3 H 1 1.98 0.02 . 1 . . . . . . . . 4418 1 207 . 1 1 27 27 VAL H H 1 8.14 0.02 . 1 . . . . . . . . 4418 1 208 . 1 1 27 27 VAL HA H 1 3.50 0.02 . 1 . . . . . . . . 4418 1 209 . 1 1 27 27 VAL HB H 1 1.86 0.02 . 1 . . . . . . . . 4418 1 210 . 1 1 27 27 VAL HG11 H 1 0.93 0.02 . 2 . . . . . . . . 4418 1 211 . 1 1 27 27 VAL HG12 H 1 0.93 0.02 . 2 . . . . . . . . 4418 1 212 . 1 1 27 27 VAL HG13 H 1 0.93 0.02 . 2 . . . . . . . . 4418 1 213 . 1 1 27 27 VAL HG21 H 1 0.84 0.02 . 2 . . . . . . . . 4418 1 214 . 1 1 27 27 VAL HG22 H 1 0.84 0.02 . 2 . . . . . . . . 4418 1 215 . 1 1 27 27 VAL HG23 H 1 0.84 0.02 . 2 . . . . . . . . 4418 1 216 . 1 1 28 28 ALA H H 1 8.18 0.02 . 1 . . . . . . . . 4418 1 217 . 1 1 28 28 ALA HA H 1 4.20 0.02 . 1 . . . . . . . . 4418 1 218 . 1 1 28 28 ALA HB1 H 1 1.33 0.02 . 1 . . . . . . . . 4418 1 219 . 1 1 28 28 ALA HB2 H 1 1.33 0.02 . 1 . . . . . . . . 4418 1 220 . 1 1 28 28 ALA HB3 H 1 1.33 0.02 . 1 . . . . . . . . 4418 1 221 . 1 1 29 29 ALA H H 1 7.67 0.02 . 1 . . . . . . . . 4418 1 222 . 1 1 29 29 ALA HA H 1 4.77 0.02 . 1 . . . . . . . . 4418 1 223 . 1 1 29 29 ALA HB1 H 1 1.21 0.02 . 1 . . . . . . . . 4418 1 224 . 1 1 29 29 ALA HB2 H 1 1.21 0.02 . 1 . . . . . . . . 4418 1 225 . 1 1 29 29 ALA HB3 H 1 1.21 0.02 . 1 . . . . . . . . 4418 1 226 . 1 1 30 30 PRO HA H 1 4.08 0.02 . 1 . . . . . . . . 4418 1 227 . 1 1 30 30 PRO HB2 H 1 1.38 0.02 . 2 . . . . . . . . 4418 1 228 . 1 1 30 30 PRO HB3 H 1 1.87 0.02 . 2 . . . . . . . . 4418 1 229 . 1 1 30 30 PRO HG2 H 1 1.33 0.02 . 1 . . . . . . . . 4418 1 230 . 1 1 30 30 PRO HG3 H 1 1.33 0.02 . 1 . . . . . . . . 4418 1 231 . 1 1 30 30 PRO HD2 H 1 3.46 0.02 . 1 . . . . . . . . 4418 1 232 . 1 1 30 30 PRO HD3 H 1 3.46 0.02 . 1 . . . . . . . . 4418 1 233 . 1 1 31 31 HIS H H 1 8.39 0.02 . 1 . . . . . . . . 4418 1 234 . 1 1 31 31 HIS HA H 1 4.54 0.02 . 1 . . . . . . . . 4418 1 235 . 1 1 31 31 HIS HB2 H 1 3.36 0.02 . 2 . . . . . . . . 4418 1 236 . 1 1 31 31 HIS HB3 H 1 3.08 0.02 . 2 . . . . . . . . 4418 1 237 . 1 1 31 31 HIS HD2 H 1 7.12 0.02 . 1 . . . . . . . . 4418 1 238 . 1 1 31 31 HIS HE1 H 1 8.30 0.02 . 1 . . . . . . . . 4418 1 239 . 1 1 32 32 VAL H H 1 7.39 0.02 . 1 . . . . . . . . 4418 1 240 . 1 1 32 32 VAL HA H 1 4.49 0.02 . 1 . . . . . . . . 4418 1 241 . 1 1 32 32 VAL HB H 1 2.06 0.02 . 1 . . . . . . . . 4418 1 242 . 1 1 32 32 VAL HG11 H 1 0.83 0.02 . 2 . . . . . . . . 4418 1 243 . 1 1 32 32 VAL HG12 H 1 0.83 0.02 . 2 . . . . . . . . 4418 1 244 . 1 1 32 32 VAL HG13 H 1 0.83 0.02 . 2 . . . . . . . . 4418 1 245 . 1 1 32 32 VAL HG21 H 1 0.79 0.02 . 2 . . . . . . . . 4418 1 246 . 1 1 32 32 VAL HG22 H 1 0.79 0.02 . 2 . . . . . . . . 4418 1 247 . 1 1 32 32 VAL HG23 H 1 0.79 0.02 . 2 . . . . . . . . 4418 1 248 . 1 1 33 33 PRO HA H 1 4.31 0.02 . 1 . . . . . . . . 4418 1 249 . 1 1 33 33 PRO HB2 H 1 1.70 0.02 . 2 . . . . . . . . 4418 1 250 . 1 1 33 33 PRO HB3 H 1 1.59 0.02 . 2 . . . . . . . . 4418 1 251 . 1 1 33 33 PRO HG2 H 1 1.77 0.02 . 2 . . . . . . . . 4418 1 252 . 1 1 33 33 PRO HG3 H 1 2.00 0.02 . 2 . . . . . . . . 4418 1 253 . 1 1 33 33 PRO HD2 H 1 3.87 0.02 . 2 . . . . . . . . 4418 1 254 . 1 1 33 33 PRO HD3 H 1 3.73 0.02 . 2 . . . . . . . . 4418 1 255 . 1 1 34 34 VAL H H 1 8.89 0.02 . 1 . . . . . . . . 4418 1 256 . 1 1 34 34 VAL HA H 1 4.17 0.02 . 1 . . . . . . . . 4418 1 257 . 1 1 34 34 VAL HB H 1 1.99 0.02 . 1 . . . . . . . . 4418 1 258 . 1 1 34 34 VAL HG11 H 1 0.94 0.02 . 2 . . . . . . . . 4418 1 259 . 1 1 34 34 VAL HG12 H 1 0.94 0.02 . 2 . . . . . . . . 4418 1 260 . 1 1 34 34 VAL HG13 H 1 0.94 0.02 . 2 . . . . . . . . 4418 1 261 . 1 1 34 34 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 4418 1 262 . 1 1 34 34 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 4418 1 263 . 1 1 34 34 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 4418 1 264 . 1 1 35 35 LYS H H 1 7.38 0.02 . 1 . . . . . . . . 4418 1 265 . 1 1 35 35 LYS HA H 1 4.53 0.02 . 1 . . . . . . . . 4418 1 266 . 1 1 35 35 LYS HB2 H 1 1.66 0.02 . 2 . . . . . . . . 4418 1 267 . 1 1 35 35 LYS HB3 H 1 2.01 0.02 . 2 . . . . . . . . 4418 1 268 . 1 1 35 35 LYS HG2 H 1 1.56 0.02 . 2 . . . . . . . . 4418 1 269 . 1 1 35 35 LYS HG3 H 1 1.49 0.02 . 2 . . . . . . . . 4418 1 270 . 1 1 35 35 LYS HD2 H 1 1.73 0.02 . 2 . . . . . . . . 4418 1 271 . 1 1 35 35 LYS HD3 H 1 1.81 0.02 . 2 . . . . . . . . 4418 1 272 . 1 1 35 35 LYS HE2 H 1 2.98 0.02 . 1 . . . . . . . . 4418 1 273 . 1 1 35 35 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . 4418 1 274 . 1 1 36 36 ARG H H 1 8.37 0.02 . 1 . . . . . . . . 4418 1 275 . 1 1 36 36 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . 4418 1 276 . 1 1 36 36 ARG HB2 H 1 1.26 0.02 . 2 . . . . . . . . 4418 1 277 . 1 1 36 36 ARG HB3 H 1 1.66 0.02 . 2 . . . . . . . . 4418 1 278 . 1 1 36 36 ARG HG2 H 1 1.39 0.02 . 2 . . . . . . . . 4418 1 279 . 1 1 36 36 ARG HG3 H 1 1.53 0.02 . 2 . . . . . . . . 4418 1 280 . 1 1 36 36 ARG HD2 H 1 2.90 0.02 . 1 . . . . . . . . 4418 1 281 . 1 1 36 36 ARG HD3 H 1 2.90 0.02 . 1 . . . . . . . . 4418 1 282 . 1 1 36 36 ARG HE H 1 7.83 0.02 . 1 . . . . . . . . 4418 1 283 . 1 1 37 37 GLY H H 1 6.76 0.02 . 1 . . . . . . . . 4418 1 284 . 1 1 37 37 GLY HA2 H 1 4.26 0.02 . 2 . . . . . . . . 4418 1 285 . 1 1 37 37 GLY HA3 H 1 3.81 0.02 . 2 . . . . . . . . 4418 1 286 . 1 1 38 38 CYS H H 1 8.89 0.02 . 1 . . . . . . . . 4418 1 287 . 1 1 38 38 CYS HA H 1 5.85 0.02 . 1 . . . . . . . . 4418 1 288 . 1 1 38 38 CYS HB2 H 1 3.44 0.02 . 2 . . . . . . . . 4418 1 289 . 1 1 38 38 CYS HB3 H 1 2.82 0.02 . 2 . . . . . . . . 4418 1 290 . 1 1 39 39 ILE H H 1 9.79 0.02 . 1 . . . . . . . . 4418 1 291 . 1 1 39 39 ILE HA H 1 4.32 0.02 . 1 . . . . . . . . 4418 1 292 . 1 1 39 39 ILE HB H 1 1.61 0.02 . 1 . . . . . . . . 4418 1 293 . 1 1 39 39 ILE HG21 H 1 0.47 0.02 . 1 . . . . . . . . 4418 1 294 . 1 1 39 39 ILE HG22 H 1 0.47 0.02 . 1 . . . . . . . . 4418 1 295 . 1 1 39 39 ILE HG23 H 1 0.47 0.02 . 1 . . . . . . . . 4418 1 296 . 1 1 39 39 ILE HG12 H 1 1.33 0.02 . 2 . . . . . . . . 4418 1 297 . 1 1 39 39 ILE HG13 H 1 1.56 0.02 . 2 . . . . . . . . 4418 1 298 . 1 1 39 39 ILE HD11 H 1 0.33 0.02 . 1 . . . . . . . . 4418 1 299 . 1 1 39 39 ILE HD12 H 1 0.33 0.02 . 1 . . . . . . . . 4418 1 300 . 1 1 39 39 ILE HD13 H 1 0.33 0.02 . 1 . . . . . . . . 4418 1 301 . 1 1 40 40 ASP H H 1 8.63 0.02 . 1 . . . . . . . . 4418 1 302 . 1 1 40 40 ASP HA H 1 4.80 0.02 . 1 . . . . . . . . 4418 1 303 . 1 1 40 40 ASP HB2 H 1 2.71 0.02 . 1 . . . . . . . . 4418 1 304 . 1 1 40 40 ASP HB3 H 1 2.71 0.02 . 1 . . . . . . . . 4418 1 305 . 1 1 41 41 VAL H H 1 7.62 0.02 . 1 . . . . . . . . 4418 1 306 . 1 1 41 41 VAL HA H 1 3.92 0.02 . 1 . . . . . . . . 4418 1 307 . 1 1 41 41 VAL HB H 1 1.62 0.02 . 1 . . . . . . . . 4418 1 308 . 1 1 41 41 VAL HG11 H 1 0.67 0.02 . 1 . . . . . . . . 4418 1 309 . 1 1 41 41 VAL HG12 H 1 0.67 0.02 . 1 . . . . . . . . 4418 1 310 . 1 1 41 41 VAL HG13 H 1 0.67 0.02 . 1 . . . . . . . . 4418 1 311 . 1 1 41 41 VAL HG21 H 1 0.67 0.02 . 1 . . . . . . . . 4418 1 312 . 1 1 41 41 VAL HG22 H 1 0.67 0.02 . 1 . . . . . . . . 4418 1 313 . 1 1 41 41 VAL HG23 H 1 0.67 0.02 . 1 . . . . . . . . 4418 1 314 . 1 1 42 42 CYS H H 1 8.81 0.02 . 1 . . . . . . . . 4418 1 315 . 1 1 42 42 CYS HA H 1 4.37 0.02 . 1 . . . . . . . . 4418 1 316 . 1 1 42 42 CYS HB2 H 1 2.66 0.02 . 2 . . . . . . . . 4418 1 317 . 1 1 42 42 CYS HB3 H 1 2.96 0.02 . 2 . . . . . . . . 4418 1 318 . 1 1 43 43 PRO HA H 1 3.95 0.02 . 1 . . . . . . . . 4418 1 319 . 1 1 43 43 PRO HB2 H 1 0.04 0.02 . 2 . . . . . . . . 4418 1 320 . 1 1 43 43 PRO HB3 H 1 1.60 0.02 . 2 . . . . . . . . 4418 1 321 . 1 1 43 43 PRO HG2 H 1 0.56 0.02 . 2 . . . . . . . . 4418 1 322 . 1 1 43 43 PRO HG3 H 1 1.15 0.02 . 2 . . . . . . . . 4418 1 323 . 1 1 43 43 PRO HD2 H 1 2.40 0.02 . 2 . . . . . . . . 4418 1 324 . 1 1 43 43 PRO HD3 H 1 3.82 0.02 . 2 . . . . . . . . 4418 1 325 . 1 1 44 44 LYS H H 1 7.86 0.02 . 1 . . . . . . . . 4418 1 326 . 1 1 44 44 LYS HA H 1 4.10 0.02 . 1 . . . . . . . . 4418 1 327 . 1 1 44 44 LYS HB2 H 1 1.72 0.02 . 2 . . . . . . . . 4418 1 328 . 1 1 44 44 LYS HB3 H 1 1.62 0.02 . 2 . . . . . . . . 4418 1 329 . 1 1 44 44 LYS HG2 H 1 1.47 0.02 . 1 . . . . . . . . 4418 1 330 . 1 1 44 44 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 4418 1 331 . 1 1 44 44 LYS HD2 H 1 1.48 0.02 . 1 . . . . . . . . 4418 1 332 . 1 1 44 44 LYS HD3 H 1 1.48 0.02 . 1 . . . . . . . . 4418 1 333 . 1 1 44 44 LYS HE2 H 1 2.94 0.02 . 1 . . . . . . . . 4418 1 334 . 1 1 44 44 LYS HE3 H 1 2.94 0.02 . 1 . . . . . . . . 4418 1 335 . 1 1 45 45 SER H H 1 8.49 0.02 . 1 . . . . . . . . 4418 1 336 . 1 1 45 45 SER HB2 H 1 3.94 0.02 . 2 . . . . . . . . 4418 1 337 . 1 1 45 45 SER HB3 H 1 4.33 0.02 . 2 . . . . . . . . 4418 1 338 . 1 1 46 46 SER H H 1 9.36 0.02 . 1 . . . . . . . . 4418 1 339 . 1 1 46 46 SER HA H 1 4.90 0.02 . 1 . . . . . . . . 4418 1 340 . 1 1 46 46 SER HB2 H 1 4.36 0.02 . 2 . . . . . . . . 4418 1 341 . 1 1 46 46 SER HB3 H 1 3.87 0.02 . 2 . . . . . . . . 4418 1 342 . 1 1 47 47 LEU H H 1 8.16 0.02 . 1 . . . . . . . . 4418 1 343 . 1 1 47 47 LEU HA H 1 4.14 0.02 . 1 . . . . . . . . 4418 1 344 . 1 1 47 47 LEU HB2 H 1 1.67 0.02 . 2 . . . . . . . . 4418 1 345 . 1 1 47 47 LEU HB3 H 1 1.53 0.02 . 2 . . . . . . . . 4418 1 346 . 1 1 47 47 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . 4418 1 347 . 1 1 47 47 LEU HD11 H 1 0.83 0.02 . 2 . . . . . . . . 4418 1 348 . 1 1 47 47 LEU HD12 H 1 0.83 0.02 . 2 . . . . . . . . 4418 1 349 . 1 1 47 47 LEU HD13 H 1 0.83 0.02 . 2 . . . . . . . . 4418 1 350 . 1 1 47 47 LEU HD21 H 1 0.87 0.02 . 2 . . . . . . . . 4418 1 351 . 1 1 47 47 LEU HD22 H 1 0.87 0.02 . 2 . . . . . . . . 4418 1 352 . 1 1 47 47 LEU HD23 H 1 0.87 0.02 . 2 . . . . . . . . 4418 1 353 . 1 1 48 48 LEU H H 1 7.98 0.02 . 1 . . . . . . . . 4418 1 354 . 1 1 48 48 LEU HA H 1 4.45 0.02 . 1 . . . . . . . . 4418 1 355 . 1 1 48 48 LEU HB2 H 1 1.53 0.02 . 2 . . . . . . . . 4418 1 356 . 1 1 48 48 LEU HB3 H 1 1.63 0.02 . 2 . . . . . . . . 4418 1 357 . 1 1 48 48 LEU HG H 1 1.56 0.02 . 1 . . . . . . . . 4418 1 358 . 1 1 48 48 LEU HD11 H 1 0.86 0.02 . 2 . . . . . . . . 4418 1 359 . 1 1 48 48 LEU HD12 H 1 0.86 0.02 . 2 . . . . . . . . 4418 1 360 . 1 1 48 48 LEU HD13 H 1 0.86 0.02 . 2 . . . . . . . . 4418 1 361 . 1 1 48 48 LEU HD21 H 1 0.80 0.02 . 2 . . . . . . . . 4418 1 362 . 1 1 48 48 LEU HD22 H 1 0.80 0.02 . 2 . . . . . . . . 4418 1 363 . 1 1 48 48 LEU HD23 H 1 0.80 0.02 . 2 . . . . . . . . 4418 1 364 . 1 1 49 49 VAL H H 1 7.39 0.02 . 1 . . . . . . . . 4418 1 365 . 1 1 49 49 VAL HA H 1 4.64 0.02 . 1 . . . . . . . . 4418 1 366 . 1 1 49 49 VAL HB H 1 1.80 0.02 . 1 . . . . . . . . 4418 1 367 . 1 1 49 49 VAL HG11 H 1 0.66 0.02 . 2 . . . . . . . . 4418 1 368 . 1 1 49 49 VAL HG12 H 1 0.66 0.02 . 2 . . . . . . . . 4418 1 369 . 1 1 49 49 VAL HG13 H 1 0.66 0.02 . 2 . . . . . . . . 4418 1 370 . 1 1 49 49 VAL HG21 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 371 . 1 1 49 49 VAL HG22 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 372 . 1 1 49 49 VAL HG23 H 1 0.77 0.02 . 2 . . . . . . . . 4418 1 373 . 1 1 50 50 LYS H H 1 8.55 0.02 . 1 . . . . . . . . 4418 1 374 . 1 1 50 50 LYS HA H 1 4.65 0.02 . 1 . . . . . . . . 4418 1 375 . 1 1 50 50 LYS HB2 H 1 0.98 0.02 . 2 . . . . . . . . 4418 1 376 . 1 1 50 50 LYS HB3 H 1 1.23 0.02 . 2 . . . . . . . . 4418 1 377 . 1 1 50 50 LYS HG2 H 1 1.25 0.02 . 1 . . . . . . . . 4418 1 378 . 1 1 50 50 LYS HG3 H 1 1.25 0.02 . 1 . . . . . . . . 4418 1 379 . 1 1 50 50 LYS HD2 H 1 1.58 0.02 . 1 . . . . . . . . 4418 1 380 . 1 1 50 50 LYS HD3 H 1 1.58 0.02 . 1 . . . . . . . . 4418 1 381 . 1 1 50 50 LYS HE2 H 1 2.71 0.02 . 2 . . . . . . . . 4418 1 382 . 1 1 50 50 LYS HE3 H 1 2.82 0.02 . 2 . . . . . . . . 4418 1 383 . 1 1 51 51 TYR H H 1 8.17 0.02 . 1 . . . . . . . . 4418 1 384 . 1 1 51 51 TYR HA H 1 5.17 0.02 . 1 . . . . . . . . 4418 1 385 . 1 1 51 51 TYR HB2 H 1 2.66 0.02 . 2 . . . . . . . . 4418 1 386 . 1 1 51 51 TYR HB3 H 1 2.53 0.02 . 2 . . . . . . . . 4418 1 387 . 1 1 51 51 TYR HD1 H 1 6.54 0.02 . 1 . . . . . . . . 4418 1 388 . 1 1 51 51 TYR HD2 H 1 6.54 0.02 . 1 . . . . . . . . 4418 1 389 . 1 1 51 51 TYR HE1 H 1 6.52 0.02 . 1 . . . . . . . . 4418 1 390 . 1 1 51 51 TYR HE2 H 1 6.52 0.02 . 1 . . . . . . . . 4418 1 391 . 1 1 52 52 VAL H H 1 8.84 0.02 . 1 . . . . . . . . 4418 1 392 . 1 1 52 52 VAL HA H 1 4.45 0.02 . 1 . . . . . . . . 4418 1 393 . 1 1 52 52 VAL HB H 1 1.97 0.02 . 1 . . . . . . . . 4418 1 394 . 1 1 52 52 VAL HG11 H 1 0.96 0.02 . 2 . . . . . . . . 4418 1 395 . 1 1 52 52 VAL HG12 H 1 0.96 0.02 . 2 . . . . . . . . 4418 1 396 . 1 1 52 52 VAL HG13 H 1 0.96 0.02 . 2 . . . . . . . . 4418 1 397 . 1 1 52 52 VAL HG21 H 1 1.05 0.02 . 2 . . . . . . . . 4418 1 398 . 1 1 52 52 VAL HG22 H 1 1.05 0.02 . 2 . . . . . . . . 4418 1 399 . 1 1 52 52 VAL HG23 H 1 1.05 0.02 . 2 . . . . . . . . 4418 1 400 . 1 1 53 53 CYS H H 1 9.27 0.02 . 1 . . . . . . . . 4418 1 401 . 1 1 53 53 CYS HA H 1 5.80 0.02 . 1 . . . . . . . . 4418 1 402 . 1 1 53 53 CYS HB2 H 1 2.97 0.02 . 2 . . . . . . . . 4418 1 403 . 1 1 53 53 CYS HB3 H 1 3.69 0.02 . 2 . . . . . . . . 4418 1 404 . 1 1 54 54 CYS H H 1 9.12 0.02 . 1 . . . . . . . . 4418 1 405 . 1 1 54 54 CYS HA H 1 5.01 0.02 . 1 . . . . . . . . 4418 1 406 . 1 1 54 54 CYS HB2 H 1 3.54 0.02 . 2 . . . . . . . . 4418 1 407 . 1 1 54 54 CYS HB3 H 1 3.36 0.02 . 2 . . . . . . . . 4418 1 408 . 1 1 55 55 ASN H H 1 8.48 0.02 . 1 . . . . . . . . 4418 1 409 . 1 1 55 55 ASN HA H 1 5.08 0.02 . 1 . . . . . . . . 4418 1 410 . 1 1 55 55 ASN HB2 H 1 3.30 0.02 . 2 . . . . . . . . 4418 1 411 . 1 1 55 55 ASN HB3 H 1 2.57 0.02 . 2 . . . . . . . . 4418 1 412 . 1 1 55 55 ASN HD21 H 1 6.65 0.02 . 2 . . . . . . . . 4418 1 413 . 1 1 55 55 ASN HD22 H 1 7.43 0.02 . 2 . . . . . . . . 4418 1 414 . 1 1 56 56 THR H H 1 7.50 0.02 . 1 . . . . . . . . 4418 1 415 . 1 1 56 56 THR HA H 1 4.63 0.02 . 1 . . . . . . . . 4418 1 416 . 1 1 56 56 THR HB H 1 4.23 0.02 . 1 . . . . . . . . 4418 1 417 . 1 1 56 56 THR HG21 H 1 1.13 0.02 . 1 . . . . . . . . 4418 1 418 . 1 1 56 56 THR HG22 H 1 1.13 0.02 . 1 . . . . . . . . 4418 1 419 . 1 1 56 56 THR HG23 H 1 1.13 0.02 . 1 . . . . . . . . 4418 1 420 . 1 1 57 57 ASP H H 1 8.16 0.02 . 1 . . . . . . . . 4418 1 421 . 1 1 57 57 ASP HA H 1 4.75 0.02 . 1 . . . . . . . . 4418 1 422 . 1 1 57 57 ASP HB2 H 1 2.50 0.02 . 2 . . . . . . . . 4418 1 423 . 1 1 57 57 ASP HB3 H 1 2.29 0.02 . 2 . . . . . . . . 4418 1 424 . 1 1 58 58 LYS H H 1 9.67 0.02 . 1 . . . . . . . . 4418 1 425 . 1 1 58 58 LYS HA H 1 3.45 0.02 . 1 . . . . . . . . 4418 1 426 . 1 1 58 58 LYS HB2 H 1 1.80 0.02 . 1 . . . . . . . . 4418 1 427 . 1 1 58 58 LYS HB3 H 1 1.80 0.02 . 1 . . . . . . . . 4418 1 428 . 1 1 58 58 LYS HG2 H 1 0.92 0.02 . 2 . . . . . . . . 4418 1 429 . 1 1 58 58 LYS HG3 H 1 1.09 0.02 . 2 . . . . . . . . 4418 1 430 . 1 1 58 58 LYS HD2 H 1 1.55 0.02 . 1 . . . . . . . . 4418 1 431 . 1 1 58 58 LYS HD3 H 1 1.55 0.02 . 1 . . . . . . . . 4418 1 432 . 1 1 58 58 LYS HE2 H 1 2.76 0.02 . 1 . . . . . . . . 4418 1 433 . 1 1 58 58 LYS HE3 H 1 2.76 0.02 . 1 . . . . . . . . 4418 1 434 . 1 1 59 59 CYS H H 1 7.55 0.02 . 1 . . . . . . . . 4418 1 435 . 1 1 59 59 CYS HA H 1 4.39 0.02 . 1 . . . . . . . . 4418 1 436 . 1 1 59 59 CYS HB2 H 1 3.31 0.02 . 2 . . . . . . . . 4418 1 437 . 1 1 59 59 CYS HB3 H 1 3.54 0.02 . 2 . . . . . . . . 4418 1 438 . 1 1 60 60 ASN H H 1 9.04 0.02 . 1 . . . . . . . . 4418 1 439 . 1 1 60 60 ASN HA H 1 4.30 0.02 . 1 . . . . . . . . 4418 1 440 . 1 1 60 60 ASN HB2 H 1 2.57 0.02 . 2 . . . . . . . . 4418 1 441 . 1 1 60 60 ASN HB3 H 1 2.10 0.02 . 2 . . . . . . . . 4418 1 442 . 1 1 60 60 ASN HD21 H 1 7.30 0.02 . 2 . . . . . . . . 4418 1 443 . 1 1 60 60 ASN HD22 H 1 7.57 0.02 . 2 . . . . . . . . 4418 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 4418 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4418 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS HA H 1 . 9.9 . . 0.2 . . . . . . . . . . . 4418 1 2 3JHNHA . 1 1 3 3 CYS H H 1 . . 1 1 3 3 CYS HA H 1 . 10.3 . . 0.2 . . . . . . . . . . . 4418 1 3 3JHNHA . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS HA H 1 . 9.5 . . 0.2 . . . . . . . . . . . 4418 1 4 3JHNHA . 1 1 5 5 LYS H H 1 . . 1 1 5 5 LYS HA H 1 . 10.5 . . 0.2 . . . . . . . . . . . 4418 1 5 3JHNHA . 1 1 6 6 LEU H H 1 . . 1 1 6 6 LEU HA H 1 . 9.4 . . 0.2 . . . . . . . . . . . 4418 1 6 3JHNHA . 1 1 7 7 VAL H H 1 . . 1 1 7 7 VAL HA H 1 . 7.2 . . 0.2 . . . . . . . . . . . 4418 1 7 3JHNHA . 1 1 9 9 LEU H H 1 . . 1 1 9 9 LEU HA H 1 . 7.4 . . 0.2 . . . . . . . . . . . 4418 1 8 3JHNHA . 1 1 10 10 PHE H H 1 . . 1 1 10 10 PHE HA H 1 . 9.0 . . 0.2 . . . . . . . . . . . 4418 1 9 3JHNHA . 1 1 11 11 SER H H 1 . . 1 1 11 11 SER HA H 1 . 7.9 . . 0.2 . . . . . . . . . . . 4418 1 10 3JHNHA . 1 1 12 12 LYS H H 1 . . 1 1 12 12 LYS HA H 1 . 7.5 . . 0.2 . . . . . . . . . . . 4418 1 11 3JHNHA . 1 1 13 13 THR H H 1 . . 1 1 13 13 THR HA H 1 . 8.0 . . 0.2 . . . . . . . . . . . 4418 1 12 3JHNHA . 1 1 14 14 CYS H H 1 . . 1 1 14 14 CYS HA H 1 . 6.0 . . 0.2 . . . . . . . . . . . 4418 1 13 3JHNHA . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA HA H 1 . 6.3 . . 0.2 . . . . . . . . . . . 4418 1 14 3JHNHA . 1 1 18 18 LYS H H 1 . . 1 1 18 18 LYS HA H 1 . 8.9 . . 0.2 . . . . . . . . . . . 4418 1 15 3JHNHA . 1 1 19 19 ASN H H 1 . . 1 1 19 19 ASN HA H 1 . 9.8 . . 0.2 . . . . . . . . . . . 4418 1 16 3JHNHA . 1 1 20 20 LEU H H 1 . . 1 1 20 20 LEU HA H 1 . 9.9 . . 0.2 . . . . . . . . . . . 4418 1 17 3JHNHA . 1 1 21 21 CYS H H 1 . . 1 1 21 21 CYS HA H 1 . 9.6 . . 0.2 . . . . . . . . . . . 4418 1 18 3JHNHA . 1 1 22 22 TYR H H 1 . . 1 1 22 22 TYR HA H 1 . 9.2 . . 0.2 . . . . . . . . . . . 4418 1 19 3JHNHA . 1 1 23 23 LYS H H 1 . . 1 1 23 23 LYS HA H 1 . 9.9 . . 0.2 . . . . . . . . . . . 4418 1 20 3JHNHA . 1 1 24 24 MET H H 1 . . 1 1 24 24 MET HA H 1 . 10.0 . . 0.2 . . . . . . . . . . . 4418 1 21 3JHNHA . 1 1 25 25 PHE H H 1 . . 1 1 25 25 PHE HA H 1 . 9.8 . . 0.2 . . . . . . . . . . . 4418 1 22 3JHNHA . 1 1 26 26 MET H H 1 . . 1 1 26 26 MET HA H 1 . 9.2 . . 0.2 . . . . . . . . . . . 4418 1 23 3JHNHA . 1 1 27 27 VAL H H 1 . . 1 1 27 27 VAL HA H 1 . 6.5 . . 0.2 . . . . . . . . . . . 4418 1 24 3JHNHA . 1 1 28 28 ALA H H 1 . . 1 1 28 28 ALA HA H 1 . 6.5 . . 0.2 . . . . . . . . . . . 4418 1 25 3JHNHA . 1 1 29 29 ALA H H 1 . . 1 1 29 29 ALA HA H 1 . 8.2 . . 0.2 . . . . . . . . . . . 4418 1 26 3JHNHA . 1 1 31 31 HIS H H 1 . . 1 1 31 31 HIS HA H 1 . 8.5 . . 0.2 . . . . . . . . . . . 4418 1 27 3JHNHA . 1 1 32 32 VAL H H 1 . . 1 1 32 32 VAL HA H 1 . 10.0 . . 0.2 . . . . . . . . . . . 4418 1 28 3JHNHA . 1 1 34 34 VAL H H 1 . . 1 1 34 34 VAL HA H 1 . 9.7 . . 0.2 . . . . . . . . . . . 4418 1 29 3JHNHA . 1 1 35 35 LYS H H 1 . . 1 1 35 35 LYS HA H 1 . 7.9 . . 0.2 . . . . . . . . . . . 4418 1 30 3JHNHA . 1 1 36 36 ARG H H 1 . . 1 1 36 36 ARG HA H 1 . 7.4 . . 0.2 . . . . . . . . . . . 4418 1 31 3JHNHA . 1 1 38 38 CYS H H 1 . . 1 1 38 38 CYS HA H 1 . 9.9 . . 0.2 . . . . . . . . . . . 4418 1 32 3JHNHA . 1 1 39 39 ILE H H 1 . . 1 1 39 39 ILE HA H 1 . 8.7 . . 0.2 . . . . . . . . . . . 4418 1 33 3JHNHA . 1 1 40 40 ASP H H 1 . . 1 1 40 40 ASP HA H 1 . 8.9 . . 0.2 . . . . . . . . . . . 4418 1 34 3JHNHA . 1 1 41 41 VAL H H 1 . . 1 1 41 41 VAL HA H 1 . 10.3 . . 0.2 . . . . . . . . . . . 4418 1 35 3JHNHA . 1 1 42 42 CYS H H 1 . . 1 1 42 42 CYS HA H 1 . 6.9 . . 0.2 . . . . . . . . . . . 4418 1 36 3JHNHA . 1 1 44 44 LYS H H 1 . . 1 1 44 44 LYS HA H 1 . 6.9 . . 0.2 . . . . . . . . . . . 4418 1 37 3JHNHA . 1 1 45 45 SER H H 1 . . 1 1 45 45 SER HA H 1 . 7.4 . . 0.2 . . . . . . . . . . . 4418 1 38 3JHNHA . 1 1 46 46 SER H H 1 . . 1 1 46 46 SER HA H 1 . 9.4 . . 0.2 . . . . . . . . . . . 4418 1 39 3JHNHA . 1 1 47 47 LEU H H 1 . . 1 1 47 47 LEU HA H 1 . 5.9 . . 0.2 . . . . . . . . . . . 4418 1 40 3JHNHA . 1 1 48 48 LEU H H 1 . . 1 1 48 48 LEU HA H 1 . 9.7 . . 0.2 . . . . . . . . . . . 4418 1 41 3JHNHA . 1 1 49 49 VAL H H 1 . . 1 1 49 49 VAL HA H 1 . 9.5 . . 0.2 . . . . . . . . . . . 4418 1 42 3JHNHA . 1 1 50 50 LYS H H 1 . . 1 1 50 50 LYS HA H 1 . 9.3 . . 0.2 . . . . . . . . . . . 4418 1 43 3JHNHA . 1 1 51 51 TYR H H 1 . . 1 1 51 51 TYR HA H 1 . 10.0 . . 0.2 . . . . . . . . . . . 4418 1 44 3JHNHA . 1 1 52 52 VAL H H 1 . . 1 1 52 52 VAL HA H 1 . 9.6 . . 0.2 . . . . . . . . . . . 4418 1 45 3JHNHA . 1 1 53 53 CYS H H 1 . . 1 1 53 53 CYS HA H 1 . 10.2 . . 0.2 . . . . . . . . . . . 4418 1 46 3JHNHA . 1 1 54 54 CYS H H 1 . . 1 1 54 54 CYS HA H 1 . 7.5 . . 0.2 . . . . . . . . . . . 4418 1 47 3JHNHA . 1 1 55 55 ASN H H 1 . . 1 1 55 55 ASN HA H 1 . 9.8 . . 0.2 . . . . . . . . . . . 4418 1 48 3JHNHA . 1 1 56 56 THR H H 1 . . 1 1 56 56 THR HA H 1 . 10.0 . . 0.2 . . . . . . . . . . . 4418 1 49 3JHNHA . 1 1 57 57 ASP H H 1 . . 1 1 57 57 ASP HA H 1 . 7.0 . . 0.2 . . . . . . . . . . . 4418 1 50 3JHNHA . 1 1 58 58 LYS H H 1 . . 1 1 58 58 LYS HA H 1 . 8.4 . . 0.2 . . . . . . . . . . . 4418 1 51 3JHNHA . 1 1 59 59 CYS H H 1 . . 1 1 59 59 CYS HA H 1 . 5.6 . . 0.2 . . . . . . . . . . . 4418 1 52 3JHNHA . 1 1 60 60 ASN H H 1 . . 1 1 60 60 ASN HA H 1 . 8.7 . . 0.2 . . . . . . . . . . . 4418 1 stop_ save_