data_4279 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4279 _Entry.Title ; Solution Structure of a beta-Neurotoxin from the New World Scorpion Centruroides sculpturatus Ewing ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1998-12-08 _Entry.Accession_date 1998-12-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Michael Jablonsky . J. . 4279 2 Patricia Jackson . L. . 4279 3 John Trent . O. . 4279 4 Dean Watt . D. . 4279 5 N. Krishna . Rama . 4279 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4279 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 348 4279 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 3 . . 2008-07-10 1998-12-08 update BMRB 'Updating non-standard residue' 4279 2 . . 2008-03-24 . update BMRB . 4279 1 . . 2005-11-10 1998-12-08 original author . 4279 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4279 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99119324 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Jablonsky, M. J., Jackson, P. L., Trent, J. O., Watt, D. D., and Krishna, N. R., "Solution Structure of a beta-Neurotoxin from the New World Scorpion Centruroides sculpturatus Ewing", Biochem. Biophys. Res. Commun., 254, 406-412(1999). ; _Citation.Title ; Solution Structure of a beta-Neurotoxin from the New World Scorpion Centruroides sculpturatus Ewing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and Biophysical Research Communications' _Citation.Journal_volume 254 _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 406 _Citation.Page_last 412 _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 Michael Jablonsky . J. . 4279 1 2 Patricia Jackson . L. . 4279 1 3 John Trent . O. . 4279 1 4 Dean Watt . D. . 4279 1 5 N. Krishna . Rama . 4279 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ; scorpion neurotoxin beta neurotoxin ; 4279 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CsE-I _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CsE-I _Assembly.Entry_ID 4279 _Assembly.ID 1 _Assembly.Name 'Centruroides sculpturatus Ewing Toxin I' _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 . _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 4279 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 CsE-I 1 $CsE-I . . . native . . . . . 4279 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 2B3C . 'A .Beta.-Neurotoxin' . . . . 4279 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Centruroides sculpturatus Ewing Toxin I' system 4279 1 CsE-I abbreviation 4279 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CsE-I _Entity.Sf_category entity _Entity.Sf_framecode CsE-I _Entity.Entry_ID 4279 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Centruroides sculpturatus Ewing Toxin I' _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 ; KDGYLVEKTGCKKTCYKLGE NDFCNRECKWKHIGGSYGYC YGFGCYCEGLPDSTQTWPLP NKTCX ; _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 65 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 PDB 1B3C . "Solution Structure Of A Beta-Neurotoxin From The New World Scorpion Centruroides Sculpturatus Ewing" . . . . . 98.46 64 100.00 100.00 1.81e-37 . . . . 4279 1 2 no PDB 2B3C . "Solution Structure Of A Beta-Neurotoxin From The New World Scorpion Centruroides Sculpturatus Ewing" . . . . . 98.46 64 100.00 100.00 1.81e-37 . . . . 4279 1 3 no GB AAL23428 . "sodium-channel modifier toxin precursor CsEIa [Centruroides exilicauda]" . . . . . 98.46 86 98.44 98.44 4.95e-37 . . . . 4279 1 4 no GB AAR08035 . "beta-toxin [Centruroides sculpturatus]" . . . . . 98.46 64 100.00 100.00 1.81e-37 . . . . 4279 1 5 no SP P01491 . "RecName: Full=Beta-toxin CsEI; Short=CsE-I; AltName: Full=Neurotoxin I; Flags: Precursor" . . . . . 98.46 86 100.00 100.00 3.35e-38 . . . . 4279 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Centruroides sculpturatus Ewing Toxin I' common 4279 1 CsE-I abbreviation 4279 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 . LYS . 4279 1 2 . ASP . 4279 1 3 . GLY . 4279 1 4 . TYR . 4279 1 5 . LEU . 4279 1 6 . VAL . 4279 1 7 . GLU . 4279 1 8 . LYS . 4279 1 9 . THR . 4279 1 10 . GLY . 4279 1 11 . CYS . 4279 1 12 . LYS . 4279 1 13 . LYS . 4279 1 14 . THR . 4279 1 15 . CYS . 4279 1 16 . TYR . 4279 1 17 . LYS . 4279 1 18 . LEU . 4279 1 19 . GLY . 4279 1 20 . GLU . 4279 1 21 . ASN . 4279 1 22 . ASP . 4279 1 23 . PHE . 4279 1 24 . CYS . 4279 1 25 . ASN . 4279 1 26 . ARG . 4279 1 27 . GLU . 4279 1 28 . CYS . 4279 1 29 . LYS . 4279 1 30 . TRP . 4279 1 31 . LYS . 4279 1 32 . HIS . 4279 1 33 . ILE . 4279 1 34 . GLY . 4279 1 35 . GLY . 4279 1 36 . SER . 4279 1 37 . TYR . 4279 1 38 . GLY . 4279 1 39 . TYR . 4279 1 40 . CYS . 4279 1 41 . TYR . 4279 1 42 . GLY . 4279 1 43 . PHE . 4279 1 44 . GLY . 4279 1 45 . CYS . 4279 1 46 . TYR . 4279 1 47 . CYS . 4279 1 48 . GLU . 4279 1 49 . GLY . 4279 1 50 . LEU . 4279 1 51 . PRO . 4279 1 52 . ASP . 4279 1 53 . SER . 4279 1 54 . THR . 4279 1 55 . GLN . 4279 1 56 . THR . 4279 1 57 . TRP . 4279 1 58 . PRO . 4279 1 59 . LEU . 4279 1 60 . PRO . 4279 1 61 . ASN . 4279 1 62 . LYS . 4279 1 63 . THR . 4279 1 64 . CYS . 4279 1 65 . NH2 . 4279 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 . LYS 1 1 4279 1 . ASP 2 2 4279 1 . GLY 3 3 4279 1 . TYR 4 4 4279 1 . LEU 5 5 4279 1 . VAL 6 6 4279 1 . GLU 7 7 4279 1 . LYS 8 8 4279 1 . THR 9 9 4279 1 . GLY 10 10 4279 1 . CYS 11 11 4279 1 . LYS 12 12 4279 1 . LYS 13 13 4279 1 . THR 14 14 4279 1 . CYS 15 15 4279 1 . TYR 16 16 4279 1 . LYS 17 17 4279 1 . LEU 18 18 4279 1 . GLY 19 19 4279 1 . GLU 20 20 4279 1 . ASN 21 21 4279 1 . ASP 22 22 4279 1 . PHE 23 23 4279 1 . CYS 24 24 4279 1 . ASN 25 25 4279 1 . ARG 26 26 4279 1 . GLU 27 27 4279 1 . CYS 28 28 4279 1 . LYS 29 29 4279 1 . TRP 30 30 4279 1 . LYS 31 31 4279 1 . HIS 32 32 4279 1 . ILE 33 33 4279 1 . GLY 34 34 4279 1 . GLY 35 35 4279 1 . SER 36 36 4279 1 . TYR 37 37 4279 1 . GLY 38 38 4279 1 . TYR 39 39 4279 1 . CYS 40 40 4279 1 . TYR 41 41 4279 1 . GLY 42 42 4279 1 . PHE 43 43 4279 1 . GLY 44 44 4279 1 . CYS 45 45 4279 1 . TYR 46 46 4279 1 . CYS 47 47 4279 1 . GLU 48 48 4279 1 . GLY 49 49 4279 1 . LEU 50 50 4279 1 . PRO 51 51 4279 1 . ASP 52 52 4279 1 . SER 53 53 4279 1 . THR 54 54 4279 1 . GLN 55 55 4279 1 . THR 56 56 4279 1 . TRP 57 57 4279 1 . PRO 58 58 4279 1 . LEU 59 59 4279 1 . PRO 60 60 4279 1 . ASN 61 61 4279 1 . LYS 62 62 4279 1 . THR 63 63 4279 1 . CYS 64 64 4279 1 . NH2 65 65 4279 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 4279 _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 $CsE-I . 6879 organism . 'Centruroides sculpturatus' 'bark scorpion' . . Eukaryota Metazoa Centruroides sculpturatus . Ewing . . . . . . . . . . . . . . . . . . . 4279 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 4279 _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 $CsE-I . 'natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . 'scorpion form Mesa, AZ' . . 4279 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4279 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 10:32:06 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 4279 NH2 N SMILES ACDLabs 10.04 4279 NH2 [NH2] SMILES CACTVS 3.341 4279 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4279 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4279 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4279 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4279 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4279 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4279 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4279 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4279 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4279 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 4279 NH2 2 . SING N HN2 no N 2 . 4279 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4279 _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 'Centruroides sculpturatus Ewing Toxin I' . . . 1 $CsE-I . . 1.0 . . mM . . . . 4279 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_set_1 _Sample_condition_list.Entry_ID 4279 _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 4.0 0.1 n/a 4279 1 temperature 313 1 K 4279 1 stop_ save_ ############################ # Computer software used # ############################ save_felix _Software.Sf_category software _Software.Sf_framecode felix _Software.Entry_ID 4279 _Software.ID 1 _Software.Name felix _Software.Version 972 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID all 4279 1 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 4279 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AM600 _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 4279 _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 Bruker AM600 . 600 . . . 4279 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 4279 _Experiment_list.ID 1 _Experiment_list.Details . 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 . . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4279 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4279 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.Software_label $felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; NOESY TOCSY DQF-COSY ; save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_set_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_set_1 _Chem_shift_reference.Entry_ID 4279 _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 . . . 1 $entry_citation . . 1 $entry_citation 4279 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_CsE-I_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CsE-I_shifts _Assigned_chem_shift_list.Entry_ID 4279 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_set_1 _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_one . 4279 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 LYS HA H 1 4.05 0.02 . 1 . . . . . . . . 4279 1 2 . 1 1 1 1 LYS HB2 H 1 1.79 0.02 . 1 . . . . . . . . 4279 1 3 . 1 1 1 1 LYS HB3 H 1 1.88 0.02 . 1 . . . . . . . . 4279 1 4 . 1 1 1 1 LYS HG2 H 1 0.96 0.02 . 1 . . . . . . . . 4279 1 5 . 1 1 1 1 LYS HG3 H 1 1.05 0.02 . 1 . . . . . . . . 4279 1 6 . 1 1 1 1 LYS HD2 H 1 1.6 0.02 . 2 . . . . . . . . 4279 1 7 . 1 1 1 1 LYS HE2 H 1 2.60 0.02 . 1 . . . . . . . . 4279 1 8 . 1 1 1 1 LYS HE3 H 1 3.08 0.02 . 1 . . . . . . . . 4279 1 9 . 1 1 2 2 ASP H H 1 8.63 0.02 . 1 . . . . . . . . 4279 1 10 . 1 1 2 2 ASP HA H 1 5.42 0.02 . 1 . . . . . . . . 4279 1 11 . 1 1 2 2 ASP HB2 H 1 2.56 0.02 . 1 . . . . . . . . 4279 1 12 . 1 1 2 2 ASP HB3 H 1 2.76 0.02 . 1 . . . . . . . . 4279 1 13 . 1 1 3 3 GLY H H 1 7.95 0.02 . 1 . . . . . . . . 4279 1 14 . 1 1 3 3 GLY HA2 H 1 3.54 0.02 . 1 . . . . . . . . 4279 1 15 . 1 1 3 3 GLY HA3 H 1 3.93 0.02 . 1 . . . . . . . . 4279 1 16 . 1 1 4 4 TYR H H 1 9.25 0.02 . 1 . . . . . . . . 4279 1 17 . 1 1 4 4 TYR HA H 1 4.90 0.02 . 1 . . . . . . . . 4279 1 18 . 1 1 4 4 TYR HB2 H 1 2.74 0.02 . 1 . . . . . . . . 4279 1 19 . 1 1 4 4 TYR HB3 H 1 2.99 0.02 . 1 . . . . . . . . 4279 1 20 . 1 1 4 4 TYR HD1 H 1 7.34 0.02 . 1 . . . . . . . . 4279 1 21 . 1 1 4 4 TYR HD2 H 1 7.34 0.02 . 1 . . . . . . . . 4279 1 22 . 1 1 4 4 TYR HE1 H 1 7.16 0.02 . 1 . . . . . . . . 4279 1 23 . 1 1 4 4 TYR HE2 H 1 7.16 0.02 . 1 . . . . . . . . 4279 1 24 . 1 1 5 5 LEU H H 1 7.17 0.02 . 1 . . . . . . . . 4279 1 25 . 1 1 5 5 LEU HA H 1 4.41 0.02 . 1 . . . . . . . . 4279 1 26 . 1 1 5 5 LEU HB2 H 1 1.54 0.02 . 2 . . . . . . . . 4279 1 27 . 1 1 5 5 LEU HG H 1 1.73 0.02 . 1 . . . . . . . . 4279 1 28 . 1 1 5 5 LEU HD11 H 1 0.67 0.02 . 1 . . . . . . . . 4279 1 29 . 1 1 5 5 LEU HD12 H 1 0.67 0.02 . 1 . . . . . . . . 4279 1 30 . 1 1 5 5 LEU HD13 H 1 0.67 0.02 . 1 . . . . . . . . 4279 1 31 . 1 1 5 5 LEU HD21 H 1 0.87 0.02 . 1 . . . . . . . . 4279 1 32 . 1 1 5 5 LEU HD22 H 1 0.87 0.02 . 1 . . . . . . . . 4279 1 33 . 1 1 5 5 LEU HD23 H 1 0.87 0.02 . 1 . . . . . . . . 4279 1 34 . 1 1 6 6 VAL H H 1 8.94 0.02 . 1 . . . . . . . . 4279 1 35 . 1 1 6 6 VAL HA H 1 4.95 0.02 . 1 . . . . . . . . 4279 1 36 . 1 1 6 6 VAL HB H 1 1.87 0.02 . 1 . . . . . . . . 4279 1 37 . 1 1 6 6 VAL HG11 H 1 0.72 0.02 . 1 . . . . . . . . 4279 1 38 . 1 1 6 6 VAL HG12 H 1 0.72 0.02 . 1 . . . . . . . . 4279 1 39 . 1 1 6 6 VAL HG13 H 1 0.72 0.02 . 1 . . . . . . . . 4279 1 40 . 1 1 6 6 VAL HG21 H 1 1.19 0.02 . 1 . . . . . . . . 4279 1 41 . 1 1 6 6 VAL HG22 H 1 1.19 0.02 . 1 . . . . . . . . 4279 1 42 . 1 1 6 6 VAL HG23 H 1 1.19 0.02 . 1 . . . . . . . . 4279 1 43 . 1 1 7 7 GLU H H 1 8.56 0.02 . 1 . . . . . . . . 4279 1 44 . 1 1 7 7 GLU HA H 1 4.75 0.02 . 1 . . . . . . . . 4279 1 45 . 1 1 7 7 GLU HB2 H 1 1.87 0.02 . 1 . . . . . . . . 4279 1 46 . 1 1 7 7 GLU HB3 H 1 2.07 0.02 . 1 . . . . . . . . 4279 1 47 . 1 1 7 7 GLU HG2 H 1 2.24 0.02 . 2 . . . . . . . . 4279 1 48 . 1 1 8 8 LYS H H 1 9.11 0.02 . 1 . . . . . . . . 4279 1 49 . 1 1 8 8 LYS HA H 1 4.02 0.02 . 1 . . . . . . . . 4279 1 50 . 1 1 8 8 LYS HB2 H 1 1.51 0.02 . 1 . . . . . . . . 4279 1 51 . 1 1 8 8 LYS HB3 H 1 1.85 0.02 . 1 . . . . . . . . 4279 1 52 . 1 1 8 8 LYS HG2 H 1 1.26 0.02 . 2 . . . . . . . . 4279 1 53 . 1 1 8 8 LYS HD2 H 1 1.66 0.02 . 2 . . . . . . . . 4279 1 54 . 1 1 8 8 LYS HE2 H 1 2.94 0.02 . 2 . . . . . . . . 4279 1 55 . 1 1 9 9 THR H H 1 6.96 0.02 . 1 . . . . . . . . 4279 1 56 . 1 1 9 9 THR HA H 1 4.01 0.02 . 1 . . . . . . . . 4279 1 57 . 1 1 9 9 THR HB H 1 4.48 0.02 . 1 . . . . . . . . 4279 1 58 . 1 1 9 9 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 4279 1 59 . 1 1 9 9 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 4279 1 60 . 1 1 9 9 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 4279 1 61 . 1 1 10 10 GLY H H 1 8.28 0.02 . 1 . . . . . . . . 4279 1 62 . 1 1 10 10 GLY HA2 H 1 3.41 0.02 . 1 . . . . . . . . 4279 1 63 . 1 1 10 10 GLY HA3 H 1 4.27 0.02 . 1 . . . . . . . . 4279 1 64 . 1 1 11 11 CYS H H 1 7.44 0.02 . 1 . . . . . . . . 4279 1 65 . 1 1 11 11 CYS HA H 1 4.87 0.02 . 1 . . . . . . . . 4279 1 66 . 1 1 11 11 CYS HB2 H 1 2.64 0.02 . 1 . . . . . . . . 4279 1 67 . 1 1 11 11 CYS HB3 H 1 3.38 0.02 . 1 . . . . . . . . 4279 1 68 . 1 1 12 12 LYS H H 1 8.35 0.02 . 1 . . . . . . . . 4279 1 69 . 1 1 12 12 LYS HA H 1 4.14 0.02 . 1 . . . . . . . . 4279 1 70 . 1 1 12 12 LYS HB2 H 1 1.10 0.02 . 1 . . . . . . . . 4279 1 71 . 1 1 12 12 LYS HB3 H 1 1.50 0.02 . 1 . . . . . . . . 4279 1 72 . 1 1 12 12 LYS HG2 H 1 0.08 0.02 . 1 . . . . . . . . 4279 1 73 . 1 1 12 12 LYS HG3 H 1 0.29 0.02 . 1 . . . . . . . . 4279 1 74 . 1 1 12 12 LYS HD2 H 1 0.19 0.02 . 1 . . . . . . . . 4279 1 75 . 1 1 12 12 LYS HD3 H 1 0.37 0.02 . 1 . . . . . . . . 4279 1 76 . 1 1 12 12 LYS HE2 H 1 3.20 0.02 . 2 . . . . . . . . 4279 1 77 . 1 1 13 13 LYS H H 1 8.50 0.02 . 1 . . . . . . . . 4279 1 78 . 1 1 13 13 LYS HA H 1 4.35 0.02 . 1 . . . . . . . . 4279 1 79 . 1 1 13 13 LYS HB2 H 1 1.37 0.02 . 1 . . . . . . . . 4279 1 80 . 1 1 13 13 LYS HB3 H 1 1.50 0.02 . 1 . . . . . . . . 4279 1 81 . 1 1 13 13 LYS HG2 H 1 1.44 0.02 . 2 . . . . . . . . 4279 1 82 . 1 1 13 13 LYS HD2 H 1 2.81 0.02 . 2 . . . . . . . . 4279 1 83 . 1 1 14 14 THR H H 1 7.87 0.02 . 1 . . . . . . . . 4279 1 84 . 1 1 14 14 THR HA H 1 4.17 0.02 . 1 . . . . . . . . 4279 1 85 . 1 1 14 14 THR HB H 1 3.75 0.02 . 1 . . . . . . . . 4279 1 86 . 1 1 14 14 THR HG21 H 1 1.05 0.02 . 1 . . . . . . . . 4279 1 87 . 1 1 14 14 THR HG22 H 1 1.05 0.02 . 1 . . . . . . . . 4279 1 88 . 1 1 14 14 THR HG23 H 1 1.05 0.02 . 1 . . . . . . . . 4279 1 89 . 1 1 15 15 CYS H H 1 7.57 0.02 . 1 . . . . . . . . 4279 1 90 . 1 1 15 15 CYS HA H 1 5.13 0.02 . 1 . . . . . . . . 4279 1 91 . 1 1 15 15 CYS HB2 H 1 3.01 0.02 . 1 . . . . . . . . 4279 1 92 . 1 1 15 15 CYS HB3 H 1 3.18 0.02 . 1 . . . . . . . . 4279 1 93 . 1 1 16 16 TYR H H 1 8.51 0.02 . 1 . . . . . . . . 4279 1 94 . 1 1 16 16 TYR HA H 1 4.69 0.02 . 1 . . . . . . . . 4279 1 95 . 1 1 16 16 TYR HB2 H 1 2.30 0.02 . 1 . . . . . . . . 4279 1 96 . 1 1 16 16 TYR HB3 H 1 3.17 0.02 . 1 . . . . . . . . 4279 1 97 . 1 1 16 16 TYR HD1 H 1 6.95 0.02 . 1 . . . . . . . . 4279 1 98 . 1 1 16 16 TYR HD2 H 1 6.95 0.02 . 1 . . . . . . . . 4279 1 99 . 1 1 16 16 TYR HE1 H 1 6.57 0.02 . 1 . . . . . . . . 4279 1 100 . 1 1 16 16 TYR HE2 H 1 6.57 0.02 . 1 . . . . . . . . 4279 1 101 . 1 1 17 17 LYS H H 1 6.98 0.02 . 1 . . . . . . . . 4279 1 102 . 1 1 17 17 LYS HA H 1 4.51 0.02 . 1 . . . . . . . . 4279 1 103 . 1 1 17 17 LYS HB2 H 1 1.71 0.02 . 2 . . . . . . . . 4279 1 104 . 1 1 18 18 LEU H H 1 8.37 0.02 . 1 . . . . . . . . 4279 1 105 . 1 1 18 18 LEU HA H 1 3.48 0.02 . 1 . . . . . . . . 4279 1 106 . 1 1 18 18 LEU HB2 H 1 1.08 0.02 . 1 . . . . . . . . 4279 1 107 . 1 1 18 18 LEU HB3 H 1 1.48 0.02 . 1 . . . . . . . . 4279 1 108 . 1 1 18 18 LEU HG H 1 1.34 0.02 . 1 . . . . . . . . 4279 1 109 . 1 1 18 18 LEU HD11 H 1 -0.14 0.02 . 1 . . . . . . . . 4279 1 110 . 1 1 18 18 LEU HD12 H 1 -0.14 0.02 . 1 . . . . . . . . 4279 1 111 . 1 1 18 18 LEU HD13 H 1 -0.14 0.02 . 1 . . . . . . . . 4279 1 112 . 1 1 18 18 LEU HD21 H 1 0.61 0.02 . 1 . . . . . . . . 4279 1 113 . 1 1 18 18 LEU HD22 H 1 0.61 0.02 . 1 . . . . . . . . 4279 1 114 . 1 1 18 18 LEU HD23 H 1 0.61 0.02 . 1 . . . . . . . . 4279 1 115 . 1 1 19 19 GLY H H 1 9.16 0.02 . 1 . . . . . . . . 4279 1 116 . 1 1 19 19 GLY HA2 H 1 3.54 0.02 . 1 . . . . . . . . 4279 1 117 . 1 1 19 19 GLY HA3 H 1 4.24 0.02 . 1 . . . . . . . . 4279 1 118 . 1 1 20 20 GLU H H 1 8.56 0.02 . 1 . . . . . . . . 4279 1 119 . 1 1 20 20 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . 4279 1 120 . 1 1 20 20 GLU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 4279 1 121 . 1 1 20 20 GLU HB3 H 1 1.95 0.02 . 1 . . . . . . . . 4279 1 122 . 1 1 20 20 GLU HG2 H 1 2.26 0.02 . 1 . . . . . . . . 4279 1 123 . 1 1 20 20 GLU HG3 H 1 2.31 0.02 . 1 . . . . . . . . 4279 1 124 . 1 1 21 21 ASN H H 1 9.26 0.02 . 1 . . . . . . . . 4279 1 125 . 1 1 21 21 ASN HA H 1 3.98 0.02 . 1 . . . . . . . . 4279 1 126 . 1 1 21 21 ASN HB2 H 1 2.32 0.02 . 1 . . . . . . . . 4279 1 127 . 1 1 21 21 ASN HB3 H 1 2.81 0.02 . 1 . . . . . . . . 4279 1 128 . 1 1 21 21 ASN HD21 H 1 6.98 0.02 . 1 . . . . . . . . 4279 1 129 . 1 1 21 21 ASN HD22 H 1 7.95 0.02 . 1 . . . . . . . . 4279 1 130 . 1 1 22 22 ASP H H 1 9.01 0.02 . 1 . . . . . . . . 4279 1 131 . 1 1 22 22 ASP HA H 1 4.36 0.02 . 1 . . . . . . . . 4279 1 132 . 1 1 22 22 ASP HB2 H 1 2.63 0.02 . 1 . . . . . . . . 4279 1 133 . 1 1 22 22 ASP HB3 H 1 2.74 0.02 . 1 . . . . . . . . 4279 1 134 . 1 1 23 23 PHE H H 1 7.92 0.02 . 1 . . . . . . . . 4279 1 135 . 1 1 23 23 PHE HA H 1 3.94 0.02 . 1 . . . . . . . . 4279 1 136 . 1 1 23 23 PHE HB2 H 1 3.27 0.02 . 1 . . . . . . . . 4279 1 137 . 1 1 23 23 PHE HB3 H 1 3.45 0.02 . 1 . . . . . . . . 4279 1 138 . 1 1 23 23 PHE HD1 H 1 7.16 0.02 . 1 . . . . . . . . 4279 1 139 . 1 1 23 23 PHE HD2 H 1 7.16 0.02 . 1 . . . . . . . . 4279 1 140 . 1 1 23 23 PHE HE1 H 1 7.24 0.02 . 1 . . . . . . . . 4279 1 141 . 1 1 23 23 PHE HE2 H 1 7.24 0.02 . 1 . . . . . . . . 4279 1 142 . 1 1 24 24 CYS H H 1 8.16 0.02 . 1 . . . . . . . . 4279 1 143 . 1 1 24 24 CYS HA H 1 3.96 0.02 . 1 . . . . . . . . 4279 1 144 . 1 1 24 24 CYS HB2 H 1 2.45 0.02 . 1 . . . . . . . . 4279 1 145 . 1 1 24 24 CYS HB3 H 1 2.74 0.02 . 1 . . . . . . . . 4279 1 146 . 1 1 25 25 ASN H H 1 8.23 0.02 . 1 . . . . . . . . 4279 1 147 . 1 1 25 25 ASN HA H 1 3.97 0.02 . 1 . . . . . . . . 4279 1 148 . 1 1 25 25 ASN HB2 H 1 2.73 0.02 . 2 . . . . . . . . 4279 1 149 . 1 1 25 25 ASN HD21 H 1 6.55 0.02 . 1 . . . . . . . . 4279 1 150 . 1 1 25 25 ASN HD22 H 1 7.33 0.02 . 1 . . . . . . . . 4279 1 151 . 1 1 26 26 ARG H H 1 7.83 0.02 . 1 . . . . . . . . 4279 1 152 . 1 1 26 26 ARG HA H 1 3.46 0.02 . 1 . . . . . . . . 4279 1 153 . 1 1 26 26 ARG HB2 H 1 1.56 0.02 . 1 . . . . . . . . 4279 1 154 . 1 1 26 26 ARG HB3 H 1 1.70 0.02 . 1 . . . . . . . . 4279 1 155 . 1 1 26 26 ARG HG2 H 1 1.14 0.02 . 1 . . . . . . . . 4279 1 156 . 1 1 26 26 ARG HG3 H 1 1.41 0.02 . 1 . . . . . . . . 4279 1 157 . 1 1 26 26 ARG HD2 H 1 3.11 0.02 . 2 . . . . . . . . 4279 1 158 . 1 1 26 26 ARG HH11 H 1 7.30 0.02 . 4 . . . . . . . . 4279 1 159 . 1 1 27 27 GLU H H 1 7.66 0.02 . 1 . . . . . . . . 4279 1 160 . 1 1 27 27 GLU HA H 1 3.63 0.02 . 1 . . . . . . . . 4279 1 161 . 1 1 27 27 GLU HB2 H 1 1.28 0.02 . 1 . . . . . . . . 4279 1 162 . 1 1 27 27 GLU HB3 H 1 1.37 0.02 . 1 . . . . . . . . 4279 1 163 . 1 1 27 27 GLU HG2 H 1 1.73 0.02 . 1 . . . . . . . . 4279 1 164 . 1 1 27 27 GLU HG3 H 1 1.78 0.02 . 1 . . . . . . . . 4279 1 165 . 1 1 28 28 CYS H H 1 7.49 0.02 . 1 . . . . . . . . 4279 1 166 . 1 1 28 28 CYS HA H 1 4.30 0.02 . 1 . . . . . . . . 4279 1 167 . 1 1 28 28 CYS HB2 H 1 2.44 0.02 . 1 . . . . . . . . 4279 1 168 . 1 1 28 28 CYS HB3 H 1 2.61 0.02 . 1 . . . . . . . . 4279 1 169 . 1 1 29 29 LYS H H 1 7.03 0.02 . 1 . . . . . . . . 4279 1 170 . 1 1 29 29 LYS HA H 1 4.11 0.02 . 1 . . . . . . . . 4279 1 171 . 1 1 29 29 LYS HB2 H 1 1.27 0.02 . 1 . . . . . . . . 4279 1 172 . 1 1 29 29 LYS HB3 H 1 1.71 0.02 . 1 . . . . . . . . 4279 1 173 . 1 1 29 29 LYS HG2 H 1 0.92 0.02 . 2 . . . . . . . . 4279 1 174 . 1 1 29 29 LYS HD2 H 1 1.36 0.02 . 2 . . . . . . . . 4279 1 175 . 1 1 30 30 TRP H H 1 6.91 0.02 . 1 . . . . . . . . 4279 1 176 . 1 1 30 30 TRP HA H 1 4.66 0.02 . 1 . . . . . . . . 4279 1 177 . 1 1 30 30 TRP HB2 H 1 2.38 0.02 . 1 . . . . . . . . 4279 1 178 . 1 1 30 30 TRP HB3 H 1 3.31 0.02 . 1 . . . . . . . . 4279 1 179 . 1 1 30 30 TRP HE3 H 1 7.78 0.02 . 1 . . . . . . . . 4279 1 180 . 1 1 30 30 TRP HZ3 H 1 7.11 0.02 . 1 . . . . . . . . 4279 1 181 . 1 1 30 30 TRP HZ2 H 1 7.39 0.02 . 1 . . . . . . . . 4279 1 182 . 1 1 30 30 TRP HH2 H 1 7.18 0.02 . 1 . . . . . . . . 4279 1 183 . 1 1 30 30 TRP HD1 H 1 7.35 0.02 . 1 . . . . . . . . 4279 1 184 . 1 1 30 30 TRP HE1 H 1 9.81 0.02 . 1 . . . . . . . . 4279 1 185 . 1 1 31 31 LYS H H 1 8.89 0.02 . 1 . . . . . . . . 4279 1 186 . 1 1 31 31 LYS HA H 1 3.85 0.02 . 1 . . . . . . . . 4279 1 187 . 1 1 31 31 LYS HB2 H 1 1.71 0.02 . 1 . . . . . . . . 4279 1 188 . 1 1 31 31 LYS HB3 H 1 1.81 0.02 . 1 . . . . . . . . 4279 1 189 . 1 1 32 32 HIS HA H 1 4.37 0.02 . 1 . . . . . . . . 4279 1 190 . 1 1 32 32 HIS HB2 H 1 2.81 0.02 . 1 . . . . . . . . 4279 1 191 . 1 1 32 32 HIS HB3 H 1 3.05 0.02 . 1 . . . . . . . . 4279 1 192 . 1 1 32 32 HIS HE1 H 1 8.35 0.02 . 1 . . . . . . . . 4279 1 193 . 1 1 32 32 HIS HD2 H 1 6.95 0.02 . 1 . . . . . . . . 4279 1 194 . 1 1 33 33 ILE H H 1 7.44 0.02 . 1 . . . . . . . . 4279 1 195 . 1 1 33 33 ILE HA H 1 4.01 0.02 . 1 . . . . . . . . 4279 1 196 . 1 1 33 33 ILE HB H 1 2.06 0.02 . 1 . . . . . . . . 4279 1 197 . 1 1 33 33 ILE HG12 H 1 1.06 0.02 . 1 . . . . . . . . 4279 1 198 . 1 1 33 33 ILE HG13 H 1 1.58 0.02 . 1 . . . . . . . . 4279 1 199 . 1 1 33 33 ILE HG21 H 1 0.71 0.02 . 1 . . . . . . . . 4279 1 200 . 1 1 33 33 ILE HG22 H 1 0.71 0.02 . 1 . . . . . . . . 4279 1 201 . 1 1 33 33 ILE HG23 H 1 0.71 0.02 . 1 . . . . . . . . 4279 1 202 . 1 1 33 33 ILE HD11 H 1 0.65 0.02 . 1 . . . . . . . . 4279 1 203 . 1 1 33 33 ILE HD12 H 1 0.65 0.02 . 1 . . . . . . . . 4279 1 204 . 1 1 33 33 ILE HD13 H 1 0.65 0.02 . 1 . . . . . . . . 4279 1 205 . 1 1 34 34 GLY H H 1 8.11 0.02 . 1 . . . . . . . . 4279 1 206 . 1 1 34 34 GLY HA2 H 1 3.66 0.02 . 1 . . . . . . . . 4279 1 207 . 1 1 34 34 GLY HA3 H 1 3.76 0.02 . 1 . . . . . . . . 4279 1 208 . 1 1 35 35 GLY H H 1 8.03 0.02 . 1 . . . . . . . . 4279 1 209 . 1 1 35 35 GLY HA2 H 1 3.28 0.02 . 1 . . . . . . . . 4279 1 210 . 1 1 35 35 GLY HA3 H 1 4.19 0.02 . 1 . . . . . . . . 4279 1 211 . 1 1 36 36 SER H H 1 8.60 0.02 . 1 . . . . . . . . 4279 1 212 . 1 1 36 36 SER HA H 1 4.00 0.02 . 1 . . . . . . . . 4279 1 213 . 1 1 36 36 SER HB2 H 1 3.75 0.02 . 1 . . . . . . . . 4279 1 214 . 1 1 36 36 SER HB3 H 1 3.81 0.02 . 1 . . . . . . . . 4279 1 215 . 1 1 37 37 TYR H H 1 7.41 0.02 . 1 . . . . . . . . 4279 1 216 . 1 1 37 37 TYR HA H 1 4.87 0.02 . 1 . . . . . . . . 4279 1 217 . 1 1 37 37 TYR HB2 H 1 2.40 0.02 . 1 . . . . . . . . 4279 1 218 . 1 1 37 37 TYR HB3 H 1 3.30 0.02 . 1 . . . . . . . . 4279 1 219 . 1 1 37 37 TYR HD1 H 1 6.99 0.02 . 1 . . . . . . . . 4279 1 220 . 1 1 37 37 TYR HD2 H 1 6.99 0.02 . 1 . . . . . . . . 4279 1 221 . 1 1 37 37 TYR HE1 H 1 6.61 0.02 . 1 . . . . . . . . 4279 1 222 . 1 1 37 37 TYR HE2 H 1 6.61 0.02 . 1 . . . . . . . . 4279 1 223 . 1 1 38 38 GLY H H 1 8.60 0.02 . 1 . . . . . . . . 4279 1 224 . 1 1 38 38 GLY HA2 H 1 3.66 0.02 . 1 . . . . . . . . 4279 1 225 . 1 1 38 38 GLY HA3 H 1 5.02 0.02 . 1 . . . . . . . . 4279 1 226 . 1 1 39 39 TYR HA H 1 4.51 0.02 . 1 . . . . . . . . 4279 1 227 . 1 1 39 39 TYR HB2 H 1 2.73 0.02 . 2 . . . . . . . . 4279 1 228 . 1 1 39 39 TYR HD1 H 1 6.56 0.02 . 1 . . . . . . . . 4279 1 229 . 1 1 39 39 TYR HD2 H 1 6.56 0.02 . 1 . . . . . . . . 4279 1 230 . 1 1 39 39 TYR HE1 H 1 6.45 0.02 . 1 . . . . . . . . 4279 1 231 . 1 1 39 39 TYR HE2 H 1 6.45 0.02 . 1 . . . . . . . . 4279 1 232 . 1 1 40 40 CYS H H 1 9.01 0.02 . 1 . . . . . . . . 4279 1 233 . 1 1 40 40 CYS HA H 1 5.10 0.02 . 1 . . . . . . . . 4279 1 234 . 1 1 40 40 CYS HB2 H 1 2.76 0.02 . 1 . . . . . . . . 4279 1 235 . 1 1 40 40 CYS HB3 H 1 3.93 0.02 . 1 . . . . . . . . 4279 1 236 . 1 1 41 41 TYR H H 1 8.91 0.02 . 1 . . . . . . . . 4279 1 237 . 1 1 41 41 TYR HA H 1 5.00 0.02 . 1 . . . . . . . . 4279 1 238 . 1 1 41 41 TYR HB2 H 1 2.45 0.02 . 1 . . . . . . . . 4279 1 239 . 1 1 41 41 TYR HB3 H 1 2.75 0.02 . 1 . . . . . . . . 4279 1 240 . 1 1 41 41 TYR HD1 H 1 6.46 0.02 . 1 . . . . . . . . 4279 1 241 . 1 1 41 41 TYR HD2 H 1 6.46 0.02 . 1 . . . . . . . . 4279 1 242 . 1 1 41 41 TYR HE1 H 1 6.62 0.02 . 1 . . . . . . . . 4279 1 243 . 1 1 41 41 TYR HE2 H 1 6.62 0.02 . 1 . . . . . . . . 4279 1 244 . 1 1 42 42 GLY H H 1 9.05 0.02 . 1 . . . . . . . . 4279 1 245 . 1 1 42 42 GLY HA2 H 1 3.39 0.02 . 2 . . . . . . . . 4279 1 246 . 1 1 43 43 PHE H H 1 5.77 0.02 . 1 . . . . . . . . 4279 1 247 . 1 1 43 43 PHE HA H 1 3.81 0.02 . 1 . . . . . . . . 4279 1 248 . 1 1 43 43 PHE HB2 H 1 3.13 0.02 . 1 . . . . . . . . 4279 1 249 . 1 1 43 43 PHE HB3 H 1 3.51 0.02 . 1 . . . . . . . . 4279 1 250 . 1 1 43 43 PHE HD1 H 1 7.16 0.02 . 1 . . . . . . . . 4279 1 251 . 1 1 43 43 PHE HD2 H 1 7.16 0.02 . 1 . . . . . . . . 4279 1 252 . 1 1 43 43 PHE HE1 H 1 7.24 0.02 . 1 . . . . . . . . 4279 1 253 . 1 1 43 43 PHE HE2 H 1 7.24 0.02 . 1 . . . . . . . . 4279 1 254 . 1 1 44 44 GLY H H 1 7.53 0.02 . 1 . . . . . . . . 4279 1 255 . 1 1 44 44 GLY HA2 H 1 3.18 0.02 . 1 . . . . . . . . 4279 1 256 . 1 1 44 44 GLY HA3 H 1 5.13 0.02 . 1 . . . . . . . . 4279 1 257 . 1 1 45 45 CYS H H 1 8.60 0.02 . 1 . . . . . . . . 4279 1 258 . 1 1 45 45 CYS HA H 1 5.14 0.02 . 1 . . . . . . . . 4279 1 259 . 1 1 45 45 CYS HB2 H 1 2.34 0.02 . 1 . . . . . . . . 4279 1 260 . 1 1 45 45 CYS HB3 H 1 2.71 0.02 . 1 . . . . . . . . 4279 1 261 . 1 1 46 46 TYR H H 1 9.34 0.02 . 1 . . . . . . . . 4279 1 262 . 1 1 46 46 TYR HA H 1 4.28 0.02 . 1 . . . . . . . . 4279 1 263 . 1 1 46 46 TYR HB2 H 1 2.08 0.02 . 1 . . . . . . . . 4279 1 264 . 1 1 46 46 TYR HB3 H 1 2.18 0.02 . 1 . . . . . . . . 4279 1 265 . 1 1 46 46 TYR HD1 H 1 5.65 0.02 . 1 . . . . . . . . 4279 1 266 . 1 1 46 46 TYR HD2 H 1 5.65 0.02 . 1 . . . . . . . . 4279 1 267 . 1 1 46 46 TYR HE1 H 1 6.44 0.02 . 1 . . . . . . . . 4279 1 268 . 1 1 46 46 TYR HE2 H 1 6.44 0.02 . 1 . . . . . . . . 4279 1 269 . 1 1 47 47 CYS H H 1 8.38 0.02 . 1 . . . . . . . . 4279 1 270 . 1 1 47 47 CYS HA H 1 5.45 0.02 . 1 . . . . . . . . 4279 1 271 . 1 1 47 47 CYS HB2 H 1 2.31 0.02 . 1 . . . . . . . . 4279 1 272 . 1 1 47 47 CYS HB3 H 1 2.98 0.02 . 1 . . . . . . . . 4279 1 273 . 1 1 48 48 GLU H H 1 8.65 0.02 . 1 . . . . . . . . 4279 1 274 . 1 1 48 48 GLU HA H 1 4.93 0.02 . 1 . . . . . . . . 4279 1 275 . 1 1 48 48 GLU HB2 H 1 1.81 0.02 . 1 . . . . . . . . 4279 1 276 . 1 1 48 48 GLU HB3 H 1 2.03 0.02 . 1 . . . . . . . . 4279 1 277 . 1 1 48 48 GLU HG2 H 1 2.33 0.02 . 1 . . . . . . . . 4279 1 278 . 1 1 48 48 GLU HG3 H 1 2.37 0.02 . 1 . . . . . . . . 4279 1 279 . 1 1 49 49 GLY H H 1 8.15 0.02 . 1 . . . . . . . . 4279 1 280 . 1 1 49 49 GLY HA2 H 1 3.77 0.02 . 1 . . . . . . . . 4279 1 281 . 1 1 49 49 GLY HA3 H 1 3.92 0.02 . 1 . . . . . . . . 4279 1 282 . 1 1 50 50 LEU H H 1 8.09 0.02 . 1 . . . . . . . . 4279 1 283 . 1 1 50 50 LEU HA H 1 4.10 0.02 . 1 . . . . . . . . 4279 1 284 . 1 1 50 50 LEU HB2 H 1 1.11 0.02 . 1 . . . . . . . . 4279 1 285 . 1 1 50 50 LEU HB3 H 1 1.58 0.02 . 1 . . . . . . . . 4279 1 286 . 1 1 50 50 LEU HG H 1 1.26 0.02 . 1 . . . . . . . . 4279 1 287 . 1 1 50 50 LEU HD11 H 1 0.31 0.02 . 1 . . . . . . . . 4279 1 288 . 1 1 50 50 LEU HD12 H 1 0.31 0.02 . 1 . . . . . . . . 4279 1 289 . 1 1 50 50 LEU HD13 H 1 0.31 0.02 . 1 . . . . . . . . 4279 1 290 . 1 1 50 50 LEU HD21 H 1 0.63 0.02 . 1 . . . . . . . . 4279 1 291 . 1 1 50 50 LEU HD22 H 1 0.63 0.02 . 1 . . . . . . . . 4279 1 292 . 1 1 50 50 LEU HD23 H 1 0.63 0.02 . 1 . . . . . . . . 4279 1 293 . 1 1 51 51 PRO HA H 1 4.51 0.02 . 1 . . . . . . . . 4279 1 294 . 1 1 51 51 PRO HB2 H 1 1.91 0.02 . 1 . . . . . . . . 4279 1 295 . 1 1 51 51 PRO HB3 H 1 2.30 0.02 . 1 . . . . . . . . 4279 1 296 . 1 1 51 51 PRO HG2 H 1 1.98 0.02 . 1 . . . . . . . . 4279 1 297 . 1 1 51 51 PRO HG3 H 1 2.03 0.02 . 1 . . . . . . . . 4279 1 298 . 1 1 51 51 PRO HD2 H 1 3.68 0.02 . 2 . . . . . . . . 4279 1 299 . 1 1 52 52 ASP H H 1 8.63 0.02 . 1 . . . . . . . . 4279 1 300 . 1 1 52 52 ASP HA H 1 4.10 0.02 . 1 . . . . . . . . 4279 1 301 . 1 1 52 52 ASP HB2 H 1 2.48 0.02 . 1 . . . . . . . . 4279 1 302 . 1 1 52 52 ASP HB3 H 1 2.56 0.02 . 1 . . . . . . . . 4279 1 303 . 1 1 53 53 SER H H 1 7.60 0.02 . 1 . . . . . . . . 4279 1 304 . 1 1 53 53 SER HA H 1 4.09 0.02 . 1 . . . . . . . . 4279 1 305 . 1 1 53 53 SER HB2 H 1 3.70 0.02 . 1 . . . . . . . . 4279 1 306 . 1 1 53 53 SER HB3 H 1 3.99 0.02 . 1 . . . . . . . . 4279 1 307 . 1 1 54 54 THR H H 1 7.46 0.02 . 1 . . . . . . . . 4279 1 308 . 1 1 54 54 THR HA H 1 4.06 0.02 . 1 . . . . . . . . 4279 1 309 . 1 1 54 54 THR HB H 1 1.26 0.02 . 1 . . . . . . . . 4279 1 310 . 1 1 55 55 GLN H H 1 8.76 0.02 . 1 . . . . . . . . 4279 1 311 . 1 1 55 55 GLN HA H 1 4.12 0.02 . 1 . . . . . . . . 4279 1 312 . 1 1 55 55 GLN HB2 H 1 1.85 0.02 . 1 . . . . . . . . 4279 1 313 . 1 1 55 55 GLN HB3 H 1 1.95 0.02 . 1 . . . . . . . . 4279 1 314 . 1 1 55 55 GLN HG2 H 1 2.16 0.02 . 1 . . . . . . . . 4279 1 315 . 1 1 55 55 GLN HG3 H 1 6.79 0.02 . 1 . . . . . . . . 4279 1 316 . 1 1 55 55 GLN HE21 H 1 2.21 0.02 . 1 . . . . . . . . 4279 1 317 . 1 1 55 55 GLN HE22 H 1 7.78 0.02 . 1 . . . . . . . . 4279 1 318 . 1 1 56 56 THR H H 1 7.91 0.02 . 1 . . . . . . . . 4279 1 319 . 1 1 56 56 THR HA H 1 4.82 0.02 . 1 . . . . . . . . 4279 1 320 . 1 1 56 56 THR HB H 1 4.11 0.02 . 1 . . . . . . . . 4279 1 321 . 1 1 56 56 THR HG21 H 1 1.26 0.02 . 1 . . . . . . . . 4279 1 322 . 1 1 56 56 THR HG22 H 1 1.26 0.02 . 1 . . . . . . . . 4279 1 323 . 1 1 56 56 THR HG23 H 1 1.26 0.02 . 1 . . . . . . . . 4279 1 324 . 1 1 57 57 TRP H H 1 8.28 0.02 . 1 . . . . . . . . 4279 1 325 . 1 1 57 57 TRP HA H 1 4.10 0.02 . 1 . . . . . . . . 4279 1 326 . 1 1 57 57 TRP HB2 H 1 2.89 0.02 . 1 . . . . . . . . 4279 1 327 . 1 1 57 57 TRP HB3 H 1 3.21 0.02 . 1 . . . . . . . . 4279 1 328 . 1 1 57 57 TRP HZ2 H 1 7.48 0.02 . 1 . . . . . . . . 4279 1 329 . 1 1 57 57 TRP HE3 H 1 7.38 0.02 . 1 . . . . . . . . 4279 1 330 . 1 1 57 57 TRP HH2 H 1 7.14 0.02 . 1 . . . . . . . . 4279 1 331 . 1 1 57 57 TRP HZ3 H 1 7.11 0.02 . 1 . . . . . . . . 4279 1 332 . 1 1 57 57 TRP HD1 H 1 7.19 0.02 . 1 . . . . . . . . 4279 1 333 . 1 1 57 57 TRP HE1 H 1 9.94 0.02 . 1 . . . . . . . . 4279 1 334 . 1 1 58 58 PRO HA H 1 3.65 0.02 . 1 . . . . . . . . 4279 1 335 . 1 1 58 58 PRO HB2 H 1 0.33 0.02 . 1 . . . . . . . . 4279 1 336 . 1 1 58 58 PRO HB3 H 1 1.39 0.02 . 1 . . . . . . . . 4279 1 337 . 1 1 58 58 PRO HG2 H 1 0.98 0.02 . 1 . . . . . . . . 4279 1 338 . 1 1 58 58 PRO HG3 H 1 1.31 0.02 . 1 . . . . . . . . 4279 1 339 . 1 1 58 58 PRO HD2 H 1 2.85 0.02 . 1 . . . . . . . . 4279 1 340 . 1 1 58 58 PRO HD3 H 1 3.26 0.02 . 1 . . . . . . . . 4279 1 341 . 1 1 59 59 LEU H H 1 8.82 0.02 . 1 . . . . . . . . 4279 1 342 . 1 1 59 59 LEU HA H 1 4.48 0.02 . 1 . . . . . . . . 4279 1 343 . 1 1 59 59 LEU HB2 H 1 1.51 0.02 . 1 . . . . . . . . 4279 1 344 . 1 1 59 59 LEU HB3 H 1 1.77 0.02 . 1 . . . . . . . . 4279 1 345 . 1 1 59 59 LEU HG H 1 1.63 0.02 . 2 . . . . . . . . 4279 1 346 . 1 1 59 59 LEU HD11 H 1 0.79 0.02 . 1 . . . . . . . . 4279 1 347 . 1 1 59 59 LEU HD12 H 1 0.79 0.02 . 1 . . . . . . . . 4279 1 348 . 1 1 59 59 LEU HD13 H 1 0.79 0.02 . 1 . . . . . . . . 4279 1 349 . 1 1 59 59 LEU HD21 H 1 0.82 0.02 . 1 . . . . . . . . 4279 1 350 . 1 1 59 59 LEU HD22 H 1 0.82 0.02 . 1 . . . . . . . . 4279 1 351 . 1 1 59 59 LEU HD23 H 1 0.82 0.02 . 1 . . . . . . . . 4279 1 352 . 1 1 60 60 PRO HA H 1 4.11 0.02 . 1 . . . . . . . . 4279 1 353 . 1 1 60 60 PRO HB2 H 1 1.78 0.02 . 1 . . . . . . . . 4279 1 354 . 1 1 60 60 PRO HB3 H 1 2.17 0.02 . 1 . . . . . . . . 4279 1 355 . 1 1 60 60 PRO HG2 H 1 1.96 0.02 . 1 . . . . . . . . 4279 1 356 . 1 1 60 60 PRO HD2 H 1 3.60 0.02 . 1 . . . . . . . . 4279 1 357 . 1 1 60 60 PRO HD3 H 1 3.80 0.02 . 1 . . . . . . . . 4279 1 358 . 1 1 61 61 ASN H H 1 8.17 0.02 . 1 . . . . . . . . 4279 1 359 . 1 1 61 61 ASN HA H 1 4.53 0.02 . 1 . . . . . . . . 4279 1 360 . 1 1 61 61 ASN HB2 H 1 2.77 0.02 . 2 . . . . . . . . 4279 1 361 . 1 1 61 61 ASN HD21 H 1 6.79 0.02 . 1 . . . . . . . . 4279 1 362 . 1 1 61 61 ASN HD22 H 1 7.48 0.02 . 1 . . . . . . . . 4279 1 363 . 1 1 62 62 LYS H H 1 7.03 0.02 . 1 . . . . . . . . 4279 1 364 . 1 1 62 62 LYS HA H 1 4.02 0.02 . 1 . . . . . . . . 4279 1 365 . 1 1 62 62 LYS HB2 H 1 1.50 0.02 . 1 . . . . . . . . 4279 1 366 . 1 1 62 62 LYS HB3 H 1 1.63 0.02 . 1 . . . . . . . . 4279 1 367 . 1 1 62 62 LYS HG2 H 1 1.21 0.02 . 1 . . . . . . . . 4279 1 368 . 1 1 62 62 LYS HG3 H 1 1.37 0.02 . 1 . . . . . . . . 4279 1 369 . 1 1 63 63 THR H H 1 8.39 0.02 . 1 . . . . . . . . 4279 1 370 . 1 1 63 63 THR HA H 1 4.36 0.02 . 1 . . . . . . . . 4279 1 371 . 1 1 63 63 THR HB H 1 4.01 0.02 . 1 . . . . . . . . 4279 1 372 . 1 1 63 63 THR HG21 H 1 1.11 0.02 . 1 . . . . . . . . 4279 1 373 . 1 1 63 63 THR HG22 H 1 1.11 0.02 . 1 . . . . . . . . 4279 1 374 . 1 1 63 63 THR HG23 H 1 1.11 0.02 . 1 . . . . . . . . 4279 1 375 . 1 1 64 64 CYS H H 1 8.68 0.02 . 1 . . . . . . . . 4279 1 376 . 1 1 64 64 CYS HA H 1 4.44 0.02 . 1 . . . . . . . . 4279 1 377 . 1 1 64 64 CYS HB2 H 1 2.96 0.02 . 1 . . . . . . . . 4279 1 378 . 1 1 64 64 CYS HB3 H 1 3.03 0.02 . 1 . . . . . . . . 4279 1 379 . 1 1 65 65 NH2 HC H 1 7.22 0.02 . 2 . . . . . . . . 4279 1 380 . 1 1 65 65 NH2 HT H 1 7.77 0.02 . 2 . . . . . . . . 4279 1 stop_ save_