data_17882 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17882 _Entry.Title ; Solution Structure of CssII ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-24 _Entry.Accession_date 2011-08-24 _Entry.Last_release_date 2012-02-13 _Entry.Original_release_date 2012-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details 'Solution structure of the CssII, an Cs alfa/beta structure.' _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 F. 'del Rio-Portilla' . . . 17882 2 A. Saucedo . L. . 17882 3 G. Corzo . . . 17882 4 M. Delepierre . . . 17882 5 L. Possani . D. . 17882 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17882 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cs alfa beta' . 17882 'Scorpion toxin' . 17882 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17882 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 391 17882 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 . . 2012-02-13 2011-08-24 original author . 17882 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LI7 'BMRB Entry Tracking System' 17882 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17882 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22251893 _Citation.Full_citation . _Citation.Title 'Solution structure of native and recombinant expressed toxin CssII from the venom of the scorpion Centruroides suffusus suffusus, and their effects on Nav1.5 Sodium channels' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta.' _Citation.Journal_name_full . _Citation.Journal_volume 1824 _Citation.Journal_issue 3 _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 478 _Citation.Page_last 487 _Citation.Year 2012 _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 Alma Saucedo . L. . 17882 1 2 Federico 'del Rio-Portilla' . . . 17882 1 3 Cristiana Picco . . . 17882 1 4 Georgina Estrada . . . 17882 1 5 Gianfranco Prestipino . . . 17882 1 6 Lourival Possani . D. . 17882 1 7 Muriel Delepierre . . . 17882 1 8 Gerardo Corzo . . . 17882 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17882 _Assembly.ID 1 _Assembly.Name CssII _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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_ _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 CssII 1 $CssII A . yes native no no . . . 17882 1 2 '2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID' 2 $NHE B . no native no no . . . 17882 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CssII _Entity.Sf_category entity _Entity.Sf_framecode CssII _Entity.Entry_ID 17882 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CssII _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KEGYLVSKSTGCKYECLKLG DNDYCLRECKQQYGKSSGGY CYAFACWCTHLYEQAVVWPL PNKTCN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7555.667 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 17949 . entity . . . . . 100.00 82 100.00 100.00 4.27e-40 . . . . 17882 1 2 no PDB 2LI7 . "Solution Structure Of Cssii" . . . . . 100.00 67 100.00 100.00 1.54e-39 . . . . 17882 1 3 no PDB 2LJM . "Solution Structure Of Cssii" . . . . . 100.00 82 100.00 100.00 4.27e-40 . . . . 17882 1 4 no SP P08900 . "RecName: Full=Beta-mammal toxin Css2; AltName: Full=Css II; Short=CssII" . . . . . 100.00 66 100.00 100.00 1.50e-39 . . . . 17882 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 1 LYS . 17882 1 2 2 GLU . 17882 1 3 3 GLY . 17882 1 4 4 TYR . 17882 1 5 5 LEU . 17882 1 6 6 VAL . 17882 1 7 7 SER . 17882 1 8 8 LYS . 17882 1 9 9 SER . 17882 1 10 10 THR . 17882 1 11 11 GLY . 17882 1 12 12 CYS . 17882 1 13 13 LYS . 17882 1 14 14 TYR . 17882 1 15 15 GLU . 17882 1 16 16 CYS . 17882 1 17 17 LEU . 17882 1 18 18 LYS . 17882 1 19 19 LEU . 17882 1 20 20 GLY . 17882 1 21 21 ASP . 17882 1 22 22 ASN . 17882 1 23 23 ASP . 17882 1 24 24 TYR . 17882 1 25 25 CYS . 17882 1 26 26 LEU . 17882 1 27 27 ARG . 17882 1 28 28 GLU . 17882 1 29 29 CYS . 17882 1 30 30 LYS . 17882 1 31 31 GLN . 17882 1 32 32 GLN . 17882 1 33 33 TYR . 17882 1 34 34 GLY . 17882 1 35 35 LYS . 17882 1 36 36 SER . 17882 1 37 37 SER . 17882 1 38 38 GLY . 17882 1 39 39 GLY . 17882 1 40 40 TYR . 17882 1 41 41 CYS . 17882 1 42 42 TYR . 17882 1 43 43 ALA . 17882 1 44 44 PHE . 17882 1 45 45 ALA . 17882 1 46 46 CYS . 17882 1 47 47 TRP . 17882 1 48 48 CYS . 17882 1 49 49 THR . 17882 1 50 50 HIS . 17882 1 51 51 LEU . 17882 1 52 52 TYR . 17882 1 53 53 GLU . 17882 1 54 54 GLN . 17882 1 55 55 ALA . 17882 1 56 56 VAL . 17882 1 57 57 VAL . 17882 1 58 58 TRP . 17882 1 59 59 PRO . 17882 1 60 60 LEU . 17882 1 61 61 PRO . 17882 1 62 62 ASN . 17882 1 63 63 LYS . 17882 1 64 64 THR . 17882 1 65 65 CYS . 17882 1 66 66 ASN . 17882 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 17882 1 . GLU 2 2 17882 1 . GLY 3 3 17882 1 . TYR 4 4 17882 1 . LEU 5 5 17882 1 . VAL 6 6 17882 1 . SER 7 7 17882 1 . LYS 8 8 17882 1 . SER 9 9 17882 1 . THR 10 10 17882 1 . GLY 11 11 17882 1 . CYS 12 12 17882 1 . LYS 13 13 17882 1 . TYR 14 14 17882 1 . GLU 15 15 17882 1 . CYS 16 16 17882 1 . LEU 17 17 17882 1 . LYS 18 18 17882 1 . LEU 19 19 17882 1 . GLY 20 20 17882 1 . ASP 21 21 17882 1 . ASN 22 22 17882 1 . ASP 23 23 17882 1 . TYR 24 24 17882 1 . CYS 25 25 17882 1 . LEU 26 26 17882 1 . ARG 27 27 17882 1 . GLU 28 28 17882 1 . CYS 29 29 17882 1 . LYS 30 30 17882 1 . GLN 31 31 17882 1 . GLN 32 32 17882 1 . TYR 33 33 17882 1 . GLY 34 34 17882 1 . LYS 35 35 17882 1 . SER 36 36 17882 1 . SER 37 37 17882 1 . GLY 38 38 17882 1 . GLY 39 39 17882 1 . TYR 40 40 17882 1 . CYS 41 41 17882 1 . TYR 42 42 17882 1 . ALA 43 43 17882 1 . PHE 44 44 17882 1 . ALA 45 45 17882 1 . CYS 46 46 17882 1 . TRP 47 47 17882 1 . CYS 48 48 17882 1 . THR 49 49 17882 1 . HIS 50 50 17882 1 . LEU 51 51 17882 1 . TYR 52 52 17882 1 . GLU 53 53 17882 1 . GLN 54 54 17882 1 . ALA 55 55 17882 1 . VAL 56 56 17882 1 . VAL 57 57 17882 1 . TRP 58 58 17882 1 . PRO 59 59 17882 1 . LEU 60 60 17882 1 . PRO 61 61 17882 1 . ASN 62 62 17882 1 . LYS 63 63 17882 1 . THR 64 64 17882 1 . CYS 65 65 17882 1 . ASN 66 66 17882 1 stop_ save_ save_NHE _Entity.Sf_category entity _Entity.Sf_framecode NHE _Entity.Entry_ID 17882 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NHE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NHE _Entity.Nonpolymer_comp_label $chem_comp_NHE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . NHE . 17882 2 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 17882 _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 $CssII . 6881 organism . 'Centruroides suffusus suffusus' 'Mexican scorpion' . . Eukaryota Metazoa Coelomata 'Centruroides suffusus' CssII . . . . . . . . . . . . . . . . . Venom . . 17882 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 17882 _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 $CssII . 'purified from the natural source' 'Centruroides suffusus suffusus' . . . . . . . . . . . . . . . . . . . . . . . . . 'Obtained from venom' . . 17882 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NHE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NHE _Chem_comp.Entry_ID 17882 _Chem_comp.ID NHE _Chem_comp.Provenance . _Chem_comp.Name '2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NHE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-04-24 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NHE _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 'N-CYCLOHEXYLTAURINE; CHES' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H17 N O3 S' _Chem_comp.Formula_weight 207.290 _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 . _Chem_comp.Processing_site EBI _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 Aug 25 18:30:17 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 C1CCC(CC1)NCCS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 17882 NHE C1CCC(CC1)NCCS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17882 NHE InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12) InChI InChI 1.03 17882 NHE MKWKNSIESPFAQN-UHFFFAOYSA-N InChIKey InChI 1.03 17882 NHE O=S(=O)(O)CCNC1CCCCC1 SMILES ACDLabs 10.04 17882 NHE O[S](=O)(=O)CCNC1CCCCC1 SMILES CACTVS 3.341 17882 NHE O[S](=O)(=O)CCNC1CCCCC1 SMILES_CANONICAL CACTVS 3.341 17882 NHE 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 '2-(cyclohexylamino)ethanesulfonic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17882 NHE '2-(cyclohexylamino)ethanesulfonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17882 NHE 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 C3' . C3' . . C . . N 0 . . . . no no . . . . 75.089 . 34.234 . 243.452 . 0.885 0.617 -4.366 1 . 17882 NHE C2' . C2' . . C . . N 0 . . . . no no . . . . 75.145 . 32.723 . 243.329 . 1.325 -0.156 -3.122 2 . 17882 NHE C1' . C1' . . C . . N 0 . . . . no no . . . . 74.635 . 32.330 . 241.958 . 0.279 0.015 -2.018 3 . 17882 NHE C6' . C6' . . C . . N 0 . . . . no no . . . . 75.514 . 32.973 . 240.866 . -1.068 -0.521 -2.504 4 . 17882 NHE N . N . . N . . N 0 . . . . no no . . . . 74.763 . 30.825 . 241.801 . 0.701 -0.728 -0.823 5 . 17882 NHE C1 . C1 . . C . . N 0 . . . . no no . . . . 73.987 . 30.118 . 242.884 . 0.156 -0.008 0.335 6 . 17882 NHE C2 . C2 . . C . . N 0 . . . . no no . . . . 74.194 . 28.598 . 242.641 . 0.560 -0.733 1.620 7 . 17882 NHE S . S . . S . . N 0 . . . . no no . . . . 73.378 . 27.629 . 243.880 . -0.112 0.154 3.052 8 . 17882 NHE O1 . O1 . . O . . N 0 . . . . no no . . . . 74.037 . 26.340 . 243.912 . -1.525 0.026 3.131 9 . 17882 NHE O2 . O2 . . O . . N 0 . . . . no no . . . . 72.927 . 28.312 . 245.092 . 0.545 1.397 3.253 10 . 17882 NHE O3 . O3 . . O . . N 0 . . . . no no . . . . 71.974 . 27.247 . 242.997 . 0.368 -0.676 4.233 11 . 17882 NHE C5' . C5' . . C . . N 0 . . . . no no . . . . 75.608 . 34.495 . 241.005 . -1.507 0.253 -3.748 12 . 17882 NHE C4' . C4' . . C . . N 0 . . . . no no . . . . 75.980 . 34.898 . 242.418 . -0.461 0.080 -4.852 13 . 17882 NHE H3'1 . H3'1 . . H . . N 0 . . . . no no . . . . 75.336 . 34.572 . 244.485 . 0.788 1.675 -4.120 14 . 17882 NHE H3'2 . H3'2 . . H . . N 0 . . . . no no . . . . 74.042 . 34.612 . 243.396 . 1.630 0.495 -5.152 15 . 17882 NHE H2'1 . H2'1 . . H . . N 0 . . . . no no . . . . 74.598 . 32.207 . 244.152 . 2.285 0.225 -2.776 16 . 17882 NHE H2'2 . H2'2 . . H . . N 0 . . . . no no . . . . 76.161 . 32.315 . 243.540 . 1.422 -1.214 -3.368 17 . 17882 NHE HC'1 . HC'1 . . H . . N 0 . . . . no no . . . . 73.572 . 32.644 . 241.835 . 0.182 1.073 -1.772 18 . 17882 NHE H6'1 . H6'1 . . H . . N 0 . . . . no no . . . . 75.162 . 32.685 . 239.848 . -0.970 -1.578 -2.750 19 . 17882 NHE H6'2 . H6'2 . . H . . N 0 . . . . no no . . . . 76.528 . 32.510 . 240.844 . -1.812 -0.398 -1.717 20 . 17882 NHE HN . HN . . H . . N 0 . . . . no no . . . . 75.738 . 30.527 . 241.775 . 1.705 -0.645 -0.770 21 . 17882 NHE HC11 . HC11 . . H . . N 0 . . . . no no . . . . 72.914 . 30.418 . 242.930 . -0.930 0.025 0.263 22 . 17882 NHE HC12 . HC12 . . H . . N 0 . . . . no no . . . . 74.263 . 30.445 . 243.914 . 0.552 1.006 0.351 23 . 17882 NHE HC21 . HC21 . . H . . N 0 . . . . no no . . . . 75.276 . 28.340 . 242.567 . 1.647 -0.768 1.692 24 . 17882 NHE HC22 . HC22 . . H . . N 0 . . . . no no . . . . 73.876 . 28.301 . 241.615 . 0.165 -1.749 1.604 25 . 17882 NHE HO3 . HO3 . . H . . N 0 . . . . no no . . . . 71.536 . 26.727 . 243.661 . 0.035 -0.245 5.032 26 . 17882 NHE H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 76.310 . 34.931 . 240.257 . -1.604 1.310 -3.502 27 . 17882 NHE H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 74.669 . 34.995 . 240.671 . -2.467 -0.129 -4.094 28 . 17882 NHE H4'1 . H4'1 . . H . . N 0 . . . . no no . . . . 77.058 . 34.699 . 242.625 . -0.774 0.632 -5.738 29 . 17882 NHE H4'2 . H4'2 . . H . . N 0 . . . . no no . . . . 75.980 . 36.007 . 242.536 . -0.364 -0.976 -5.098 30 . 17882 NHE 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 C3' C2' no N 1 . 17882 NHE 2 . SING C3' C4' no N 2 . 17882 NHE 3 . SING C3' H3'1 no N 3 . 17882 NHE 4 . SING C3' H3'2 no N 4 . 17882 NHE 5 . SING C2' C1' no N 5 . 17882 NHE 6 . SING C2' H2'1 no N 6 . 17882 NHE 7 . SING C2' H2'2 no N 7 . 17882 NHE 8 . SING C1' C6' no N 8 . 17882 NHE 9 . SING C1' N no N 9 . 17882 NHE 10 . SING C1' HC'1 no N 10 . 17882 NHE 11 . SING C6' C5' no N 11 . 17882 NHE 12 . SING C6' H6'1 no N 12 . 17882 NHE 13 . SING C6' H6'2 no N 13 . 17882 NHE 14 . SING N C1 no N 14 . 17882 NHE 15 . SING N HN no N 15 . 17882 NHE 16 . SING C1 C2 no N 16 . 17882 NHE 17 . SING C1 HC11 no N 17 . 17882 NHE 18 . SING C1 HC12 no N 18 . 17882 NHE 19 . SING C2 S no N 19 . 17882 NHE 20 . SING C2 HC21 no N 20 . 17882 NHE 21 . SING C2 HC22 no N 21 . 17882 NHE 22 . DOUB S O1 no N 22 . 17882 NHE 23 . DOUB S O2 no N 23 . 17882 NHE 24 . SING S O3 no N 24 . 17882 NHE 25 . SING O3 HO3 no N 25 . 17882 NHE 26 . SING C5' C4' no N 26 . 17882 NHE 27 . SING C5' H5'1 no N 27 . 17882 NHE 28 . SING C5' H5'2 no N 28 . 17882 NHE 29 . SING C4' H4'1 no N 29 . 17882 NHE 30 . SING C4' H4'2 no N 30 . 17882 NHE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17882 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer NA' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _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 CssII . . . 1 $CssII . . . . . mM . . . . 17882 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17882 1 3 H2O 'natural abundance' . . . . . . 10 . . % . . . . 17882 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17882 _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 3.5 . pH 17882 1 pressure 1 . atm 17882 1 temperature 308 . K 17882 1 stop_ save_ ############################ # Computer software used # ############################ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17882 _Software.ID 1 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17882 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17882 1 'Guntert, Mumenthaler and Wuthrich' . . 17882 1 'Keller and Wuthrich' . . 17882 1 'Koradi, Billeter and Wuthrich' . . 17882 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17882 1 collection 17882 1 'data analysis' 17882 1 'geometry optimization' 17882 1 processing 17882 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17882 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 600 _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number 600 _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17882 _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 spectrometer_1 Varian VXRS 600 600 600 . . 17882 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 17882 _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 DQFCOSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17882 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17882 1 3 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17882 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17882 _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 0.00 internal direct 1.000000000 . . . . . . . . . 17882 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17882 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 DQFCOSY . . . 17882 1 2 TOCSY . . . 17882 1 3 NOESY . . . 17882 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 4.082 0.000 . 1 . . . A 1 LYS HA . 17882 1 2 . 1 1 1 1 LYS HB2 H 1 1.166 0.000 . 2 . . . A 1 LYS HB2 . 17882 1 3 . 1 1 1 1 LYS HB3 H 1 1.730 0.000 . 2 . . . A 1 LYS HB3 . 17882 1 4 . 1 1 1 1 LYS HG2 H 1 0.978 0.000 . 2 . . . A 1 LYS QG . 17882 1 5 . 1 1 1 1 LYS HG3 H 1 0.978 0.000 . 2 . . . A 1 LYS QG . 17882 1 6 . 1 1 1 1 LYS HD2 H 1 1.559 0.000 . 2 . . . A 1 LYS QD . 17882 1 7 . 1 1 1 1 LYS HD3 H 1 1.559 0.000 . 2 . . . A 1 LYS QD . 17882 1 8 . 1 1 2 2 GLU H H 1 7.952 0.002 . 1 . . . A 2 GLU H . 17882 1 9 . 1 1 2 2 GLU HA H 1 4.584 0.008 . 1 . . . A 2 GLU HA . 17882 1 10 . 1 1 2 2 GLU HB2 H 1 2.129 0.004 . 2 . . . A 2 GLU HB2 . 17882 1 11 . 1 1 2 2 GLU HB3 H 1 1.852 0.007 . 2 . . . A 2 GLU HB3 . 17882 1 12 . 1 1 2 2 GLU HG2 H 1 2.213 0.004 . 2 . . . A 2 GLU HG2 . 17882 1 13 . 1 1 2 2 GLU HG3 H 1 2.325 0.001 . 2 . . . A 2 GLU HG3 . 17882 1 14 . 1 1 3 3 GLY H H 1 7.196 0.004 . 1 . . . A 3 GLY H . 17882 1 15 . 1 1 3 3 GLY HA2 H 1 1.779 0.001 . 2 . . . A 3 GLY HA2 . 17882 1 16 . 1 1 3 3 GLY HA3 H 1 3.354 0.007 . 2 . . . A 3 GLY HA3 . 17882 1 17 . 1 1 4 4 TYR H H 1 9.143 0.005 . 1 . . . A 4 TYR H . 17882 1 18 . 1 1 4 4 TYR HA H 1 4.936 0.010 . 1 . . . A 4 TYR HA . 17882 1 19 . 1 1 4 4 TYR HB2 H 1 3.161 0.000 . 2 . . . A 4 TYR HB2 . 17882 1 20 . 1 1 4 4 TYR HB3 H 1 3.038 0.008 . 2 . . . A 4 TYR HB3 . 17882 1 21 . 1 1 4 4 TYR HD1 H 1 7.586 0.008 . 3 . . . A 4 TYR HD1 . 17882 1 22 . 1 1 4 4 TYR HD2 H 1 7.586 0.008 . 3 . . . A 4 TYR HD2 . 17882 1 23 . 1 1 4 4 TYR HE1 H 1 7.338 0.007 . 3 . . . A 4 TYR HE1 . 17882 1 24 . 1 1 4 4 TYR HE2 H 1 7.338 0.007 . 3 . . . A 4 TYR HE2 . 17882 1 25 . 1 1 5 5 LEU H H 1 7.686 0.002 . 1 . . . A 5 LEU H . 17882 1 26 . 1 1 5 5 LEU HA H 1 4.602 0.008 . 1 . . . A 5 LEU HA . 17882 1 27 . 1 1 5 5 LEU HB2 H 1 1.837 0.004 . 2 . . . A 5 LEU HB2 . 17882 1 28 . 1 1 5 5 LEU HB3 H 1 1.683 0.005 . 2 . . . A 5 LEU HB3 . 17882 1 29 . 1 1 5 5 LEU HG H 1 1.373 0.003 . 1 . . . A 5 LEU HG . 17882 1 30 . 1 1 5 5 LEU HD11 H 1 0.077 0.003 . . . . . A 5 LEU QD1 . 17882 1 31 . 1 1 5 5 LEU HD12 H 1 0.077 0.003 . . . . . A 5 LEU QD1 . 17882 1 32 . 1 1 5 5 LEU HD13 H 1 0.077 0.003 . . . . . A 5 LEU QD1 . 17882 1 33 . 1 1 5 5 LEU HD21 H 1 0.609 0.002 . . . . . A 5 LEU QD2 . 17882 1 34 . 1 1 5 5 LEU HD22 H 1 0.609 0.002 . . . . . A 5 LEU QD2 . 17882 1 35 . 1 1 5 5 LEU HD23 H 1 0.609 0.002 . . . . . A 5 LEU QD2 . 17882 1 36 . 1 1 6 6 VAL H H 1 7.065 0.010 . 1 . . . A 6 VAL H . 17882 1 37 . 1 1 6 6 VAL HA H 1 5.219 0.004 . 1 . . . A 6 VAL HA . 17882 1 38 . 1 1 6 6 VAL HB H 1 2.053 0.003 . 1 . . . A 6 VAL HB . 17882 1 39 . 1 1 6 6 VAL HG11 H 1 0.773 0.001 . . . . . A 6 VAL QG1 . 17882 1 40 . 1 1 6 6 VAL HG12 H 1 0.773 0.001 . . . . . A 6 VAL QG1 . 17882 1 41 . 1 1 6 6 VAL HG13 H 1 0.773 0.001 . . . . . A 6 VAL QG1 . 17882 1 42 . 1 1 6 6 VAL HG21 H 1 1.100 0.004 . . . . . A 6 VAL QG2 . 17882 1 43 . 1 1 6 6 VAL HG22 H 1 1.100 0.004 . . . . . A 6 VAL QG2 . 17882 1 44 . 1 1 6 6 VAL HG23 H 1 1.100 0.004 . . . . . A 6 VAL QG2 . 17882 1 45 . 1 1 7 7 SER H H 1 8.326 0.003 . 1 . . . A 7 SER H . 17882 1 46 . 1 1 7 7 SER HA H 1 4.877 0.003 . 1 . . . A 7 SER HA . 17882 1 47 . 1 1 7 7 SER HB2 H 1 3.991 0.003 . 2 . . . A 7 SER HB2 . 17882 1 48 . 1 1 7 7 SER HB3 H 1 4.045 0.001 . 2 . . . A 7 SER HB3 . 17882 1 49 . 1 1 8 8 LYS H H 1 9.237 0.003 . 1 . . . A 8 LYS H . 17882 1 50 . 1 1 8 8 LYS HA H 1 4.077 0.006 . 1 . . . A 8 LYS HA . 17882 1 51 . 1 1 8 8 LYS HB2 H 1 1.852 0.007 . 2 . . . A 8 LYS HB2 . 17882 1 52 . 1 1 8 8 LYS HB3 H 1 1.940 0.004 . 2 . . . A 8 LYS HB3 . 17882 1 53 . 1 1 8 8 LYS HG2 H 1 1.463 0.010 . 2 . . . A 8 LYS HG2 . 17882 1 54 . 1 1 8 8 LYS HG3 H 1 1.669 0.001 . 2 . . . A 8 LYS HG3 . 17882 1 55 . 1 1 8 8 LYS HD2 H 1 1.769 0.003 . 2 . . . A 8 LYS QD . 17882 1 56 . 1 1 8 8 LYS HD3 H 1 1.769 0.003 . 2 . . . A 8 LYS QD . 17882 1 57 . 1 1 9 9 SER H H 1 8.019 0.001 . 1 . . . A 9 SER H . 17882 1 58 . 1 1 9 9 SER HA H 1 4.442 0.001 . 1 . . . A 9 SER HA . 17882 1 59 . 1 1 9 9 SER HB2 H 1 3.860 0.001 . 2 . . . A 9 SER QB . 17882 1 60 . 1 1 9 9 SER HB3 H 1 3.860 0.001 . 2 . . . A 9 SER QB . 17882 1 61 . 1 1 10 10 THR H H 1 7.628 0.005 . 1 . . . A 10 THR H . 17882 1 62 . 1 1 10 10 THR HA H 1 4.529 0.000 . 1 . . . A 10 THR HA . 17882 1 63 . 1 1 10 10 THR HB H 1 4.112 0.009 . 1 . . . A 10 THR HB . 17882 1 64 . 1 1 10 10 THR HG21 H 1 1.183 0.002 . . . . . A 10 THR QG2 . 17882 1 65 . 1 1 10 10 THR HG22 H 1 1.183 0.002 . . . . . A 10 THR QG2 . 17882 1 66 . 1 1 10 10 THR HG23 H 1 1.183 0.002 . . . . . A 10 THR QG2 . 17882 1 67 . 1 1 11 11 GLY H H 1 8.414 0.004 . 1 . . . A 11 GLY H . 17882 1 68 . 1 1 11 11 GLY HA2 H 1 3.691 0.004 . 2 . . . A 11 GLY HA2 . 17882 1 69 . 1 1 11 11 GLY HA3 H 1 4.196 0.010 . 2 . . . A 11 GLY HA3 . 17882 1 70 . 1 1 12 12 CYS H H 1 8.094 0.004 . 1 . . . A 12 CYS H . 17882 1 71 . 1 1 12 12 CYS HA H 1 4.979 0.008 . 1 . . . A 12 CYS HA . 17882 1 72 . 1 1 12 12 CYS HB2 H 1 2.833 0.013 . 2 . . . A 12 CYS HB2 . 17882 1 73 . 1 1 12 12 CYS HB3 H 1 3.547 0.005 . 2 . . . A 12 CYS HB3 . 17882 1 74 . 1 1 13 13 LYS H H 1 8.301 0.005 . 1 . . . A 13 LYS H . 17882 1 75 . 1 1 13 13 LYS HA H 1 4.583 0.010 . 1 . . . A 13 LYS HA . 17882 1 76 . 1 1 13 13 LYS HB2 H 1 1.769 0.008 . 2 . . . A 13 LYS HB2 . 17882 1 77 . 1 1 13 13 LYS HB3 H 1 1.835 0.005 . 2 . . . A 13 LYS HB3 . 17882 1 78 . 1 1 13 13 LYS HG2 H 1 1.569 0.009 . 2 . . . A 13 LYS QG . 17882 1 79 . 1 1 13 13 LYS HG3 H 1 1.569 0.009 . 2 . . . A 13 LYS QG . 17882 1 80 . 1 1 13 13 LYS HD2 H 1 1.684 0.004 . 2 . . . A 13 LYS QD . 17882 1 81 . 1 1 13 13 LYS HD3 H 1 1.684 0.004 . 2 . . . A 13 LYS QD . 17882 1 82 . 1 1 13 13 LYS HE2 H 1 2.864 0.002 . 2 . . . A 13 LYS QE . 17882 1 83 . 1 1 13 13 LYS HE3 H 1 2.864 0.002 . 2 . . . A 13 LYS QE . 17882 1 84 . 1 1 14 14 TYR H H 1 9.277 0.000 . 1 . . . A 14 TYR H . 17882 1 85 . 1 1 14 14 TYR HA H 1 4.701 0.001 . 1 . . . A 14 TYR HA . 17882 1 86 . 1 1 14 14 TYR HB2 H 1 2.864 0.000 . 2 . . . A 14 TYR QB . 17882 1 87 . 1 1 14 14 TYR HB3 H 1 2.864 0.000 . 2 . . . A 14 TYR QB . 17882 1 88 . 1 1 14 14 TYR HD1 H 1 7.052 0.000 . 3 . . . A 14 TYR HD1 . 17882 1 89 . 1 1 14 14 TYR HD2 H 1 7.052 0.000 . 3 . . . A 14 TYR HD2 . 17882 1 90 . 1 1 15 15 GLU H H 1 8.299 0.002 . 1 . . . A 15 GLU H . 17882 1 91 . 1 1 15 15 GLU HA H 1 4.658 0.001 . 1 . . . A 15 GLU HA . 17882 1 92 . 1 1 15 15 GLU HB2 H 1 2.017 0.005 . 2 . . . A 15 GLU HB2 . 17882 1 93 . 1 1 15 15 GLU HG2 H 1 2.286 0.007 . 2 . . . A 15 GLU HG2 . 17882 1 94 . 1 1 15 15 GLU HG3 H 1 2.389 0.005 . 2 . . . A 15 GLU HG3 . 17882 1 95 . 1 1 16 16 CYS H H 1 8.164 0.003 . 1 . . . A 16 CYS H . 17882 1 96 . 1 1 16 16 CYS HA H 1 4.827 0.001 . 1 . . . A 16 CYS HA . 17882 1 97 . 1 1 16 16 CYS HB2 H 1 3.179 0.010 . 2 . . . A 16 CYS HB2 . 17882 1 98 . 1 1 16 16 CYS HB3 H 1 3.301 0.002 . 2 . . . A 16 CYS HB3 . 17882 1 99 . 1 1 17 17 LEU H H 1 8.495 0.007 . 1 . . . A 17 LEU H . 17882 1 100 . 1 1 17 17 LEU HB2 H 1 1.662 0.011 . 2 . . . A 17 LEU QB . 17882 1 101 . 1 1 17 17 LEU HB3 H 1 1.662 0.011 . 2 . . . A 17 LEU QB . 17882 1 102 . 1 1 17 17 LEU HG H 1 1.558 0.006 . 1 . . . A 17 LEU HG . 17882 1 103 . 1 1 17 17 LEU HD11 H 1 0.815 0.007 . . . . . A 17 LEU QD1 . 17882 1 104 . 1 1 17 17 LEU HD12 H 1 0.815 0.007 . . . . . A 17 LEU QD1 . 17882 1 105 . 1 1 17 17 LEU HD13 H 1 0.815 0.007 . . . . . A 17 LEU QD1 . 17882 1 106 . 1 1 17 17 LEU HD21 H 1 0.854 0.005 . . . . . A 17 LEU QD2 . 17882 1 107 . 1 1 17 17 LEU HD22 H 1 0.854 0.005 . . . . . A 17 LEU QD2 . 17882 1 108 . 1 1 17 17 LEU HD23 H 1 0.854 0.005 . . . . . A 17 LEU QD2 . 17882 1 109 . 1 1 18 18 LYS H H 1 8.450 0.011 . 1 . . . A 18 LYS H . 17882 1 110 . 1 1 18 18 LYS HB2 H 1 1.766 0.010 . 2 . . . A 18 LYS HB2 . 17882 1 111 . 1 1 18 18 LYS HB3 H 1 1.847 0.006 . 2 . . . A 18 LYS HB3 . 17882 1 112 . 1 1 18 18 LYS HG2 H 1 1.538 0.013 . 2 . . . A 18 LYS QG . 17882 1 113 . 1 1 18 18 LYS HG3 H 1 1.538 0.013 . 2 . . . A 18 LYS QG . 17882 1 114 . 1 1 19 19 LEU H H 1 8.235 0.002 . 1 . . . A 19 LEU H . 17882 1 115 . 1 1 19 19 LEU HA H 1 3.637 0.008 . 1 . . . A 19 LEU HA . 17882 1 116 . 1 1 19 19 LEU HB2 H 1 1.465 0.003 . 2 . . . A 19 LEU HB2 . 17882 1 117 . 1 1 19 19 LEU HB3 H 1 1.707 0.008 . 2 . . . A 19 LEU HB3 . 17882 1 118 . 1 1 19 19 LEU HG H 1 1.369 0.004 . 1 . . . A 19 LEU HG . 17882 1 119 . 1 1 19 19 LEU HD11 H 1 0.082 0.005 . . . . . A 19 LEU QD1 . 17882 1 120 . 1 1 19 19 LEU HD12 H 1 0.082 0.005 . . . . . A 19 LEU QD1 . 17882 1 121 . 1 1 19 19 LEU HD13 H 1 0.082 0.005 . . . . . A 19 LEU QD1 . 17882 1 122 . 1 1 19 19 LEU HD21 H 1 0.705 0.003 . . . . . A 19 LEU QD2 . 17882 1 123 . 1 1 19 19 LEU HD22 H 1 0.705 0.003 . . . . . A 19 LEU QD2 . 17882 1 124 . 1 1 19 19 LEU HD23 H 1 0.705 0.003 . . . . . A 19 LEU QD2 . 17882 1 125 . 1 1 20 20 GLY H H 1 9.046 0.006 . 1 . . . A 20 GLY H . 17882 1 126 . 1 1 20 20 GLY HA2 H 1 3.611 0.002 . 2 . . . A 20 GLY HA2 . 17882 1 127 . 1 1 20 20 GLY HA3 H 1 4.324 0.006 . 2 . . . A 20 GLY HA3 . 17882 1 128 . 1 1 21 21 ASP H H 1 8.512 0.002 . 1 . . . A 21 ASP H . 17882 1 129 . 1 1 21 21 ASP HA H 1 4.625 0.008 . 1 . . . A 21 ASP HA . 17882 1 130 . 1 1 21 21 ASP HB2 H 1 2.645 0.006 . 2 . . . A 21 ASP HB2 . 17882 1 131 . 1 1 21 21 ASP HB3 H 1 2.743 0.005 . 2 . . . A 21 ASP HB3 . 17882 1 132 . 1 1 22 22 ASN H H 1 9.113 0.004 . 1 . . . A 22 ASN H . 17882 1 133 . 1 1 22 22 ASN HA H 1 4.840 0.005 . 1 . . . A 22 ASN HA . 17882 1 134 . 1 1 22 22 ASN HB2 H 1 2.626 0.001 . 2 . . . A 22 ASN HB2 . 17882 1 135 . 1 1 22 22 ASN HB3 H 1 2.995 0.000 . 2 . . . A 22 ASN HB3 . 17882 1 136 . 1 1 23 23 ASP H H 1 9.011 0.002 . 1 . . . A 23 ASP H . 17882 1 137 . 1 1 23 23 ASP HA H 1 4.522 0.003 . 1 . . . A 23 ASP HA . 17882 1 138 . 1 1 23 23 ASP HB2 H 1 2.758 0.003 . 2 . . . A 23 ASP QB . 17882 1 139 . 1 1 23 23 ASP HB3 H 1 2.758 0.003 . 2 . . . A 23 ASP QB . 17882 1 140 . 1 1 24 24 TYR H H 1 8.046 0.002 . 1 . . . A 24 TYR H . 17882 1 141 . 1 1 24 24 TYR HA H 1 4.330 0.007 . 1 . . . A 24 TYR HA . 17882 1 142 . 1 1 24 24 TYR HB2 H 1 3.253 0.003 . 2 . . . A 24 TYR HB2 . 17882 1 143 . 1 1 24 24 TYR HB3 H 1 3.431 0.002 . 2 . . . A 24 TYR HB3 . 17882 1 144 . 1 1 24 24 TYR HD1 H 1 7.103 0.005 . 3 . . . A 24 TYR HD1 . 17882 1 145 . 1 1 24 24 TYR HD2 H 1 7.098 0.004 . 3 . . . A 24 TYR HD2 . 17882 1 146 . 1 1 24 24 TYR HE2 H 1 6.865 0.004 . 3 . . . A 24 TYR HE2 . 17882 1 147 . 1 1 25 25 CYS H H 1 8.202 0.004 . 1 . . . A 25 CYS H . 17882 1 148 . 1 1 25 25 CYS HA H 1 4.215 0.009 . 1 . . . A 25 CYS HA . 17882 1 149 . 1 1 25 25 CYS HB2 H 1 2.459 0.003 . 2 . . . A 25 CYS HB2 . 17882 1 150 . 1 1 25 25 CYS HB3 H 1 2.713 0.007 . 2 . . . A 25 CYS HB3 . 17882 1 151 . 1 1 26 26 LEU H H 1 8.233 0.005 . 1 . . . A 26 LEU H . 17882 1 152 . 1 1 26 26 LEU HA H 1 3.715 0.009 . 1 . . . A 26 LEU HA . 17882 1 153 . 1 1 26 26 LEU HB2 H 1 1.729 0.003 . 2 . . . A 26 LEU HB2 . 17882 1 154 . 1 1 26 26 LEU HB3 H 1 2.031 0.006 . 2 . . . A 26 LEU HB3 . 17882 1 155 . 1 1 26 26 LEU HG H 1 1.546 0.003 . 1 . . . A 26 LEU HG . 17882 1 156 . 1 1 26 26 LEU HD11 H 1 1.049 0.006 . . . . . A 26 LEU QD1 . 17882 1 157 . 1 1 26 26 LEU HD12 H 1 1.049 0.006 . . . . . A 26 LEU QD1 . 17882 1 158 . 1 1 26 26 LEU HD13 H 1 1.049 0.006 . . . . . A 26 LEU QD1 . 17882 1 159 . 1 1 26 26 LEU HD21 H 1 1.165 0.009 . . . . . A 26 LEU QD2 . 17882 1 160 . 1 1 26 26 LEU HD22 H 1 1.165 0.009 . . . . . A 26 LEU QD2 . 17882 1 161 . 1 1 26 26 LEU HD23 H 1 1.165 0.009 . . . . . A 26 LEU QD2 . 17882 1 162 . 1 1 27 27 ARG H H 1 8.004 0.002 . 1 . . . A 27 ARG H . 17882 1 163 . 1 1 27 27 ARG HA H 1 3.868 0.004 . 1 . . . A 27 ARG HA . 17882 1 164 . 1 1 27 27 ARG HB2 H 1 1.851 0.003 . 2 . . . A 27 ARG HB2 . 17882 1 165 . 1 1 27 27 ARG HB3 H 1 1.971 0.002 . 2 . . . A 27 ARG HB3 . 17882 1 166 . 1 1 27 27 ARG HG2 H 1 1.560 0.001 . 2 . . . A 27 ARG HG2 . 17882 1 167 . 1 1 27 27 ARG HG3 H 1 1.793 0.011 . 2 . . . A 27 ARG HG3 . 17882 1 168 . 1 1 27 27 ARG HD2 H 1 3.216 0.006 . 2 . . . A 27 ARG QD . 17882 1 169 . 1 1 27 27 ARG HD3 H 1 3.216 0.006 . 2 . . . A 27 ARG QD . 17882 1 170 . 1 1 28 28 GLU H H 1 8.338 0.002 . 1 . . . A 28 GLU H . 17882 1 171 . 1 1 28 28 GLU HA H 1 3.866 0.011 . 1 . . . A 28 GLU HA . 17882 1 172 . 1 1 28 28 GLU HB2 H 1 1.425 0.002 . 2 . . . A 28 GLU HB2 . 17882 1 173 . 1 1 28 28 GLU HB3 H 1 1.661 0.003 . 2 . . . A 28 GLU HB3 . 17882 1 174 . 1 1 28 28 GLU HG3 H 1 1.940 0.000 . 2 . . . A 28 GLU HG3 . 17882 1 175 . 1 1 29 29 CYS H H 1 8.662 0.003 . 1 . . . A 29 CYS H . 17882 1 176 . 1 1 29 29 CYS HA H 1 4.338 0.004 . 1 . . . A 29 CYS HA . 17882 1 177 . 1 1 29 29 CYS HB2 H 1 2.926 0.006 . 2 . . . A 29 CYS HB2 . 17882 1 178 . 1 1 30 30 LYS H H 1 7.952 0.002 . 1 . . . A 30 LYS H . 17882 1 179 . 1 1 30 30 LYS HB2 H 1 1.816 0.008 . 2 . . . A 30 LYS HB2 . 17882 1 180 . 1 1 30 30 LYS HD2 H 1 1.701 0.000 . 2 . . . A 30 LYS QD . 17882 1 181 . 1 1 30 30 LYS HD3 H 1 1.701 0.000 . 2 . . . A 30 LYS QD . 17882 1 182 . 1 1 31 31 GLN H H 1 8.240 0.006 . 1 . . . A 31 GLN H . 17882 1 183 . 1 1 31 31 GLN HA H 1 3.903 0.002 . 1 . . . A 31 GLN HA . 17882 1 184 . 1 1 31 31 GLN HB2 H 1 2.342 0.012 . 2 . . . A 31 GLN HB2 . 17882 1 185 . 1 1 31 31 GLN HB3 H 1 2.392 0.002 . 2 . . . A 31 GLN HB3 . 17882 1 186 . 1 1 31 31 GLN HG2 H 1 2.078 0.004 . 2 . . . A 31 GLN HG2 . 17882 1 187 . 1 1 31 31 GLN HG3 H 1 2.109 0.012 . 2 . . . A 31 GLN HG3 . 17882 1 188 . 1 1 32 32 GLN H H 1 7.605 0.002 . 1 . . . A 32 GLN H . 17882 1 189 . 1 1 32 32 GLN HA H 1 4.109 0.000 . 1 . . . A 32 GLN HA . 17882 1 190 . 1 1 32 32 GLN HB2 H 1 1.275 0.000 . 2 . . . A 32 GLN HB2 . 17882 1 191 . 1 1 32 32 GLN HB3 H 1 1.616 0.001 . 2 . . . A 32 GLN HB3 . 17882 1 192 . 1 1 32 32 GLN HG2 H 1 1.638 0.002 . 2 . . . A 32 GLN HG2 . 17882 1 193 . 1 1 32 32 GLN HG3 H 1 1.697 0.002 . 2 . . . A 32 GLN HG3 . 17882 1 194 . 1 1 33 33 TYR H H 1 8.270 0.005 . 1 . . . A 33 TYR H . 17882 1 195 . 1 1 33 33 TYR HA H 1 4.958 0.010 . 1 . . . A 33 TYR HA . 17882 1 196 . 1 1 33 33 TYR HB2 H 1 3.018 0.002 . 2 . . . A 33 TYR HB2 . 17882 1 197 . 1 1 33 33 TYR HB3 H 1 3.294 0.010 . 2 . . . A 33 TYR HB3 . 17882 1 198 . 1 1 33 33 TYR HD1 H 1 7.232 0.006 . 3 . . . A 33 TYR HD1 . 17882 1 199 . 1 1 33 33 TYR HD2 H 1 7.232 0.006 . 3 . . . A 33 TYR HD2 . 17882 1 200 . 1 1 34 34 GLY H H 1 7.731 0.001 . 1 . . . A 34 GLY H . 17882 1 201 . 1 1 34 34 GLY HA2 H 1 3.925 0.001 . 2 . . . A 34 GLY HA2 . 17882 1 202 . 1 1 34 34 GLY HA3 H 1 4.936 0.000 . 2 . . . A 34 GLY HA3 . 17882 1 203 . 1 1 35 35 LYS H H 1 8.607 0.002 . 1 . . . A 35 LYS H . 17882 1 204 . 1 1 35 35 LYS HA H 1 3.890 0.005 . 1 . . . A 35 LYS HA . 17882 1 205 . 1 1 35 35 LYS HB2 H 1 1.953 0.003 . 2 . . . A 35 LYS QB . 17882 1 206 . 1 1 35 35 LYS HB3 H 1 1.953 0.003 . 2 . . . A 35 LYS QB . 17882 1 207 . 1 1 35 35 LYS HG2 H 1 1.538 0.007 . 2 . . . A 35 LYS QG . 17882 1 208 . 1 1 35 35 LYS HG3 H 1 1.538 0.007 . 2 . . . A 35 LYS QG . 17882 1 209 . 1 1 35 35 LYS HD2 H 1 1.708 0.011 . 2 . . . A 35 LYS QD . 17882 1 210 . 1 1 35 35 LYS HD3 H 1 1.708 0.011 . 2 . . . A 35 LYS QD . 17882 1 211 . 1 1 35 35 LYS HE2 H 1 3.011 0.009 . 2 . . . A 35 LYS QE . 17882 1 212 . 1 1 35 35 LYS HE3 H 1 3.011 0.009 . 2 . . . A 35 LYS QE . 17882 1 213 . 1 1 36 36 SER H H 1 8.437 0.004 . 1 . . . A 36 SER H . 17882 1 214 . 1 1 36 36 SER HA H 1 4.490 0.002 . 1 . . . A 36 SER HA . 17882 1 215 . 1 1 36 36 SER HB2 H 1 3.935 0.001 . 2 . . . A 36 SER HB2 . 17882 1 216 . 1 1 36 36 SER HB3 H 1 4.024 0.005 . 2 . . . A 36 SER HB3 . 17882 1 217 . 1 1 37 37 SER H H 1 7.873 0.002 . 1 . . . A 37 SER H . 17882 1 218 . 1 1 37 37 SER HA H 1 4.637 0.008 . 1 . . . A 37 SER HA . 17882 1 219 . 1 1 37 37 SER HB2 H 1 3.614 0.003 . 2 . . . A 37 SER HB2 . 17882 1 220 . 1 1 37 37 SER HB3 H 1 3.947 0.008 . 2 . . . A 37 SER HB3 . 17882 1 221 . 1 1 38 38 GLY H H 1 7.872 0.004 . 1 . . . A 38 GLY H . 17882 1 222 . 1 1 38 38 GLY HA2 H 1 3.556 0.010 . 2 . . . A 38 GLY HA2 . 17882 1 223 . 1 1 38 38 GLY HA3 H 1 4.549 0.005 . 2 . . . A 38 GLY HA3 . 17882 1 224 . 1 1 39 39 GLY H H 1 7.917 0.004 . 1 . . . A 39 GLY H . 17882 1 225 . 1 1 39 39 GLY HA2 H 1 4.891 0.011 . 2 . . . A 39 GLY HA2 . 17882 1 226 . 1 1 40 40 TYR H H 1 8.940 0.003 . 1 . . . A 40 TYR H . 17882 1 227 . 1 1 40 40 TYR HA H 1 4.828 0.007 . 1 . . . A 40 TYR HA . 17882 1 228 . 1 1 40 40 TYR HB2 H 1 3.269 0.007 . 2 . . . A 40 TYR HB2 . 17882 1 229 . 1 1 40 40 TYR HB3 H 1 3.072 0.009 . 2 . . . A 40 TYR HB3 . 17882 1 230 . 1 1 40 40 TYR HD1 H 1 6.855 0.008 . 3 . . . A 40 TYR HD1 . 17882 1 231 . 1 1 40 40 TYR HD2 H 1 6.855 0.008 . 3 . . . A 40 TYR HD2 . 17882 1 232 . 1 1 40 40 TYR HE1 H 1 6.545 0.002 . 3 . . . A 40 TYR HE1 . 17882 1 233 . 1 1 40 40 TYR HE2 H 1 6.545 0.002 . 3 . . . A 40 TYR HE2 . 17882 1 234 . 1 1 41 41 CYS H H 1 9.285 0.005 . 1 . . . A 41 CYS H . 17882 1 235 . 1 1 41 41 CYS HA H 1 5.205 0.002 . 1 . . . A 41 CYS HA . 17882 1 236 . 1 1 41 41 CYS HB2 H 1 2.962 0.012 . 2 . . . A 41 CYS HB2 . 17882 1 237 . 1 1 41 41 CYS HB3 H 1 3.892 0.005 . 2 . . . A 41 CYS HB3 . 17882 1 238 . 1 1 42 42 TYR H H 1 9.410 0.005 . 1 . . . A 42 TYR H . 17882 1 239 . 1 1 42 42 TYR HA H 1 4.944 0.003 . 1 . . . A 42 TYR HA . 17882 1 240 . 1 1 42 42 TYR HB2 H 1 2.722 0.007 . 2 . . . A 42 TYR HB2 . 17882 1 241 . 1 1 42 42 TYR HB3 H 1 2.923 0.011 . 2 . . . A 42 TYR HB3 . 17882 1 242 . 1 1 42 42 TYR HD1 H 1 6.542 0.005 . 3 . . . A 42 TYR HD1 . 17882 1 243 . 1 1 42 42 TYR HD2 H 1 6.542 0.005 . 3 . . . A 42 TYR HD2 . 17882 1 244 . 1 1 42 42 TYR HE1 H 1 6.161 0.001 . 3 . . . A 42 TYR HE1 . 17882 1 245 . 1 1 42 42 TYR HE2 H 1 6.161 0.001 . 3 . . . A 42 TYR HE2 . 17882 1 246 . 1 1 43 43 ALA H H 1 8.999 0.002 . 1 . . . A 43 ALA H . 17882 1 247 . 1 1 43 43 ALA HA H 1 3.449 0.005 . 1 . . . A 43 ALA HA . 17882 1 248 . 1 1 43 43 ALA HB1 H 1 1.022 0.002 . . . . . A 43 ALA QB . 17882 1 249 . 1 1 43 43 ALA HB2 H 1 1.022 0.002 . . . . . A 43 ALA QB . 17882 1 250 . 1 1 43 43 ALA HB3 H 1 1.022 0.002 . . . . . A 43 ALA QB . 17882 1 251 . 1 1 44 44 PHE H H 1 6.125 0.000 . 1 . . . A 44 PHE H . 17882 1 252 . 1 1 44 44 PHE HA H 1 4.104 0.000 . 1 . . . A 44 PHE HA . 17882 1 253 . 1 1 44 44 PHE HB2 H 1 3.265 0.000 . 2 . . . A 44 PHE QB . 17882 1 254 . 1 1 44 44 PHE HB3 H 1 3.265 0.000 . 2 . . . A 44 PHE QB . 17882 1 255 . 1 1 45 45 ALA H H 1 8.097 0.005 . 1 . . . A 45 ALA H . 17882 1 256 . 1 1 45 45 ALA HA H 1 5.471 0.002 . 1 . . . A 45 ALA HA . 17882 1 257 . 1 1 45 45 ALA HB1 H 1 1.312 0.004 . . . . . A 45 ALA QB . 17882 1 258 . 1 1 45 45 ALA HB2 H 1 1.312 0.004 . . . . . A 45 ALA QB . 17882 1 259 . 1 1 45 45 ALA HB3 H 1 1.312 0.004 . . . . . A 45 ALA QB . 17882 1 260 . 1 1 46 46 CYS H H 1 8.704 0.002 . 1 . . . A 46 CYS H . 17882 1 261 . 1 1 46 46 CYS HA H 1 5.280 0.008 . 1 . . . A 46 CYS HA . 17882 1 262 . 1 1 46 46 CYS HB2 H 1 2.704 0.009 . 2 . . . A 46 CYS HB2 . 17882 1 263 . 1 1 46 46 CYS HB3 H 1 2.822 0.008 . 2 . . . A 46 CYS HB3 . 17882 1 264 . 1 1 47 47 TRP H H 1 9.740 0.003 . 1 . . . A 47 TRP H . 17882 1 265 . 1 1 47 47 TRP HA H 1 4.619 0.007 . 1 . . . A 47 TRP HA . 17882 1 266 . 1 1 47 47 TRP HB2 H 1 2.777 0.007 . 2 . . . A 47 TRP HB2 . 17882 1 267 . 1 1 47 47 TRP HB3 H 1 2.571 0.005 . 2 . . . A 47 TRP HB3 . 17882 1 268 . 1 1 47 47 TRP HD1 H 1 6.162 0.002 . 1 . . . A 47 TRP HD1 . 17882 1 269 . 1 1 47 47 TRP HE1 H 1 10.209 0.003 . 1 . . . A 47 TRP HE1 . 17882 1 270 . 1 1 47 47 TRP HE3 H 1 5.520 0.006 . 1 . . . A 47 TRP HE3 . 17882 1 271 . 1 1 47 47 TRP HZ2 H 1 7.112 0.006 . 1 . . . A 47 TRP HZ2 . 17882 1 272 . 1 1 47 47 TRP HZ3 H 1 6.623 0.002 . 1 . . . A 47 TRP HZ3 . 17882 1 273 . 1 1 47 47 TRP HH2 H 1 7.040 0.008 . 1 . . . A 47 TRP HH2 . 17882 1 274 . 1 1 48 48 CYS H H 1 8.635 0.007 . 1 . . . A 48 CYS H . 17882 1 275 . 1 1 48 48 CYS HA H 1 5.614 0.001 . 1 . . . A 48 CYS HA . 17882 1 276 . 1 1 48 48 CYS HB2 H 1 2.225 0.007 . 2 . . . A 48 CYS HB2 . 17882 1 277 . 1 1 48 48 CYS HB3 H 1 3.301 0.002 . 2 . . . A 48 CYS HB3 . 17882 1 278 . 1 1 49 49 THR H H 1 7.994 0.007 . 1 . . . A 49 THR H . 17882 1 279 . 1 1 49 49 THR HA H 1 4.556 0.007 . 1 . . . A 49 THR HA . 17882 1 280 . 1 1 49 49 THR HG21 H 1 1.179 0.005 . . . . . A 49 THR QG2 . 17882 1 281 . 1 1 49 49 THR HG22 H 1 1.179 0.005 . . . . . A 49 THR QG2 . 17882 1 282 . 1 1 49 49 THR HG23 H 1 1.179 0.005 . . . . . A 49 THR QG2 . 17882 1 283 . 1 1 50 50 HIS H H 1 8.919 0.005 . 1 . . . A 50 HIS H . 17882 1 284 . 1 1 50 50 HIS HA H 1 4.087 0.002 . 1 . . . A 50 HIS HA . 17882 1 285 . 1 1 50 50 HIS HB2 H 1 3.378 0.005 . 2 . . . A 50 HIS HB2 . 17882 1 286 . 1 1 50 50 HIS HB3 H 1 3.457 0.003 . 2 . . . A 50 HIS HB3 . 17882 1 287 . 1 1 50 50 HIS HE1 H 1 0.077 0.001 . 1 . . . A 50 HIS HE1 . 17882 1 288 . 1 1 51 51 LEU H H 1 8.174 0.004 . 1 . . . A 51 LEU H . 17882 1 289 . 1 1 51 51 LEU HA H 1 4.239 0.001 . 1 . . . A 51 LEU HA . 17882 1 290 . 1 1 51 51 LEU HB2 H 1 0.836 0.001 . 2 . . . A 51 LEU HB2 . 17882 1 291 . 1 1 51 51 LEU HG H 1 0.712 0.002 . 1 . . . A 51 LEU HG . 17882 1 292 . 1 1 51 51 LEU HD11 H 1 0.077 0.001 . . . . . A 51 LEU QD1 . 17882 1 293 . 1 1 51 51 LEU HD12 H 1 0.077 0.001 . . . . . A 51 LEU QD1 . 17882 1 294 . 1 1 51 51 LEU HD13 H 1 0.077 0.001 . . . . . A 51 LEU QD1 . 17882 1 295 . 1 1 51 51 LEU HD21 H 1 -0.399 0.002 . . . . . A 51 LEU QD2 . 17882 1 296 . 1 1 51 51 LEU HD22 H 1 -0.399 0.002 . . . . . A 51 LEU QD2 . 17882 1 297 . 1 1 51 51 LEU HD23 H 1 -0.399 0.002 . . . . . A 51 LEU QD2 . 17882 1 298 . 1 1 52 52 TYR H H 1 7.970 0.002 . 1 . . . A 52 TYR H . 17882 1 299 . 1 1 52 52 TYR HA H 1 4.555 0.005 . 1 . . . A 52 TYR HA . 17882 1 300 . 1 1 52 52 TYR HB2 H 1 3.144 0.002 . 2 . . . A 52 TYR HB2 . 17882 1 301 . 1 1 52 52 TYR HB3 H 1 3.257 0.006 . 2 . . . A 52 TYR HB3 . 17882 1 302 . 1 1 53 53 GLU H H 1 8.654 0.001 . 1 . . . A 53 GLU H . 17882 1 303 . 1 1 53 53 GLU HA H 1 3.766 0.002 . 1 . . . A 53 GLU HA . 17882 1 304 . 1 1 53 53 GLU HB2 H 1 2.025 0.008 . 2 . . . A 53 GLU QB . 17882 1 305 . 1 1 53 53 GLU HB3 H 1 2.025 0.008 . 2 . . . A 53 GLU QB . 17882 1 306 . 1 1 53 53 GLU HG2 H 1 2.387 0.002 . 2 . . . A 53 GLU QG . 17882 1 307 . 1 1 53 53 GLU HG3 H 1 2.387 0.002 . 2 . . . A 53 GLU QG . 17882 1 308 . 1 1 54 54 GLN H H 1 7.763 0.004 . 1 . . . A 54 GLN H . 17882 1 309 . 1 1 54 54 GLN HA H 1 4.293 0.008 . 1 . . . A 54 GLN HA . 17882 1 310 . 1 1 54 54 GLN HB2 H 1 2.291 0.007 . 2 . . . A 54 GLN HB2 . 17882 1 311 . 1 1 54 54 GLN HB3 H 1 2.418 0.001 . 2 . . . A 54 GLN HB3 . 17882 1 312 . 1 1 54 54 GLN HG2 H 1 1.991 0.003 . 2 . . . A 54 GLN QG . 17882 1 313 . 1 1 54 54 GLN HG3 H 1 1.991 0.003 . 2 . . . A 54 GLN QG . 17882 1 314 . 1 1 54 54 GLN HE21 H 1 6.976 0.002 . 2 . . . A 54 GLN HE21 . 17882 1 315 . 1 1 54 54 GLN HE22 H 1 7.305 0.002 . 2 . . . A 54 GLN HE22 . 17882 1 316 . 1 1 55 55 ALA H H 1 7.346 0.002 . 1 . . . A 55 ALA H . 17882 1 317 . 1 1 55 55 ALA HA H 1 4.012 0.001 . 1 . . . A 55 ALA HA . 17882 1 318 . 1 1 55 55 ALA HB1 H 1 0.821 0.006 . . . . . A 55 ALA QB . 17882 1 319 . 1 1 55 55 ALA HB2 H 1 0.821 0.006 . . . . . A 55 ALA QB . 17882 1 320 . 1 1 55 55 ALA HB3 H 1 0.821 0.006 . . . . . A 55 ALA QB . 17882 1 321 . 1 1 56 56 VAL H H 1 8.561 0.005 . 1 . . . A 56 VAL H . 17882 1 322 . 1 1 56 56 VAL HA H 1 4.136 0.009 . 1 . . . A 56 VAL HA . 17882 1 323 . 1 1 56 56 VAL HB H 1 2.022 0.006 . 1 . . . A 56 VAL HB . 17882 1 324 . 1 1 56 56 VAL HG11 H 1 0.894 0.003 . . . . . A 56 VAL QG1 . 17882 1 325 . 1 1 56 56 VAL HG12 H 1 0.894 0.003 . . . . . A 56 VAL QG1 . 17882 1 326 . 1 1 56 56 VAL HG13 H 1 0.894 0.003 . . . . . A 56 VAL QG1 . 17882 1 327 . 1 1 56 56 VAL HG21 H 1 1.061 0.003 . . . . . A 56 VAL QG2 . 17882 1 328 . 1 1 56 56 VAL HG22 H 1 1.061 0.003 . . . . . A 56 VAL QG2 . 17882 1 329 . 1 1 56 56 VAL HG23 H 1 1.061 0.003 . . . . . A 56 VAL QG2 . 17882 1 330 . 1 1 57 57 VAL H H 1 8.118 0.006 . 1 . . . A 57 VAL H . 17882 1 331 . 1 1 57 57 VAL HA H 1 4.610 0.001 . 1 . . . A 57 VAL HA . 17882 1 332 . 1 1 57 57 VAL HB H 1 2.274 0.005 . 1 . . . A 57 VAL HB . 17882 1 333 . 1 1 57 57 VAL HG11 H 1 0.674 0.001 . . . . . A 57 VAL QG1 . 17882 1 334 . 1 1 57 57 VAL HG12 H 1 0.674 0.001 . . . . . A 57 VAL QG1 . 17882 1 335 . 1 1 57 57 VAL HG13 H 1 0.674 0.001 . . . . . A 57 VAL QG1 . 17882 1 336 . 1 1 57 57 VAL HG21 H 1 0.080 0.004 . . . . . A 57 VAL QG2 . 17882 1 337 . 1 1 57 57 VAL HG22 H 1 0.080 0.004 . . . . . A 57 VAL QG2 . 17882 1 338 . 1 1 57 57 VAL HG23 H 1 0.080 0.004 . . . . . A 57 VAL QG2 . 17882 1 339 . 1 1 58 58 TRP H H 1 8.512 0.002 . 1 . . . A 58 TRP H . 17882 1 340 . 1 1 58 58 TRP HA H 1 4.096 0.001 . 1 . . . A 58 TRP HA . 17882 1 341 . 1 1 58 58 TRP HB2 H 1 3.025 0.009 . 2 . . . A 58 TRP HB2 . 17882 1 342 . 1 1 58 58 TRP HB3 H 1 3.440 0.002 . 2 . . . A 58 TRP HB3 . 17882 1 343 . 1 1 58 58 TRP HD1 H 1 7.337 0.007 . 1 . . . A 58 TRP HD1 . 17882 1 344 . 1 1 58 58 TRP HE1 H 1 10.118 0.001 . 1 . . . A 58 TRP HE1 . 17882 1 345 . 1 1 58 58 TRP HE3 H 1 7.637 0.008 . 1 . . . A 58 TRP HE3 . 17882 1 346 . 1 1 58 58 TRP HZ2 H 1 7.646 0.007 . 1 . . . A 58 TRP HZ2 . 17882 1 347 . 1 1 59 59 PRO HD2 H 1 3.265 0.003 . 2 . . . . 59 PRO QD . 17882 1 348 . 1 1 59 59 PRO HD3 H 1 3.265 0.003 . 2 . . . . 59 PRO QD . 17882 1 349 . 1 1 60 60 LEU HA H 1 1.828 0.003 . 1 . . . A 60 LEU HA . 17882 1 350 . 1 1 60 60 LEU HB2 H 1 0.762 0.000 . 2 . . . A 60 LEU HB2 . 17882 1 351 . 1 1 60 60 LEU HB3 H 1 1.052 0.007 . 2 . . . A 60 LEU HB3 . 17882 1 352 . 1 1 60 60 LEU HG H 1 0.590 0.002 . 1 . . . A 60 LEU HG . 17882 1 353 . 1 1 60 60 LEU HD11 H 1 0.195 0.008 . . . . . A 60 LEU QD1 . 17882 1 354 . 1 1 60 60 LEU HD12 H 1 0.195 0.008 . . . . . A 60 LEU QD1 . 17882 1 355 . 1 1 60 60 LEU HD13 H 1 0.195 0.008 . . . . . A 60 LEU QD1 . 17882 1 356 . 1 1 60 60 LEU HD21 H 1 0.387 0.005 . . . . . A 60 LEU QD2 . 17882 1 357 . 1 1 60 60 LEU HD22 H 1 0.387 0.005 . . . . . A 60 LEU QD2 . 17882 1 358 . 1 1 60 60 LEU HD23 H 1 0.387 0.005 . . . . . A 60 LEU QD2 . 17882 1 359 . 1 1 61 61 PRO HA H 1 4.193 0.003 . 1 . . . A 61 PRO HA . 17882 1 360 . 1 1 61 61 PRO HB2 H 1 1.862 0.006 . 2 . . . A 61 PRO HB2 . 17882 1 361 . 1 1 61 61 PRO HB3 H 1 2.252 0.004 . 2 . . . A 61 PRO HB3 . 17882 1 362 . 1 1 61 61 PRO HG2 H 1 2.038 0.004 . 2 . . . A 61 PRO HG2 . 17882 1 363 . 1 1 61 61 PRO HD3 H 1 3.884 0.001 . 2 . . . A 61 PRO HD3 . 17882 1 364 . 1 1 62 62 ASN H H 1 8.233 0.001 . 1 . . . A 62 ASN H . 17882 1 365 . 1 1 62 62 ASN HA H 1 4.634 0.001 . 1 . . . A 62 ASN HA . 17882 1 366 . 1 1 62 62 ASN HB2 H 1 2.835 0.001 . 2 . . . A 62 ASN HB2 . 17882 1 367 . 1 1 62 62 ASN HB3 H 1 2.893 0.000 . 2 . . . A 62 ASN HB3 . 17882 1 368 . 1 1 62 62 ASN HD21 H 1 6.891 0.000 . 2 . . . A 62 ASN HD21 . 17882 1 369 . 1 1 62 62 ASN HD22 H 1 7.573 0.001 . 2 . . . A 62 ASN HD22 . 17882 1 370 . 1 1 63 63 LYS H H 1 7.061 0.000 . 1 . . . A 63 LYS H . 17882 1 371 . 1 1 63 63 LYS HA H 1 4.573 0.001 . 1 . . . A 63 LYS HA . 17882 1 372 . 1 1 63 63 LYS HB2 H 1 1.562 0.000 . 2 . . . A 63 LYS HB2 . 17882 1 373 . 1 1 63 63 LYS HB3 H 1 1.609 0.000 . 2 . . . A 63 LYS HB3 . 17882 1 374 . 1 1 63 63 LYS HG2 H 1 1.217 0.000 . 2 . . . A 63 LYS QG . 17882 1 375 . 1 1 63 63 LYS HG3 H 1 1.217 0.000 . 2 . . . A 63 LYS QG . 17882 1 376 . 1 1 63 63 LYS HD2 H 1 2.945 0.000 . 2 . . . A 63 LYS QD . 17882 1 377 . 1 1 63 63 LYS HD3 H 1 2.945 0.000 . 2 . . . A 63 LYS QD . 17882 1 378 . 1 1 64 64 THR H H 1 8.457 0.003 . 1 . . . A 64 THR H . 17882 1 379 . 1 1 64 64 THR HA H 1 4.431 0.001 . 1 . . . A 64 THR HA . 17882 1 380 . 1 1 64 64 THR HB H 1 4.070 0.002 . 1 . . . A 64 THR HB . 17882 1 381 . 1 1 64 64 THR HG21 H 1 1.204 0.004 . . . . . A 64 THR QG2 . 17882 1 382 . 1 1 64 64 THR HG22 H 1 1.204 0.004 . . . . . A 64 THR QG2 . 17882 1 383 . 1 1 64 64 THR HG23 H 1 1.204 0.004 . . . . . A 64 THR QG2 . 17882 1 384 . 1 1 65 65 CYS H H 1 8.852 0.002 . 1 . . . A 65 CYS H . 17882 1 385 . 1 1 65 65 CYS HA H 1 4.718 0.002 . 1 . . . A 65 CYS HA . 17882 1 386 . 1 1 65 65 CYS HB2 H 1 3.138 0.004 . 2 . . . A 65 CYS HB2 . 17882 1 387 . 1 1 65 65 CYS HB3 H 1 3.284 0.008 . 2 . . . A 65 CYS HB3 . 17882 1 388 . 1 1 66 66 ASN H H 1 8.652 0.000 . 1 . . . A 66 ASN H . 17882 1 389 . 1 1 66 66 ASN HA H 1 4.566 0.000 . 1 . . . A 66 ASN HA . 17882 1 390 . 1 1 66 66 ASN HB2 H 1 2.031 0.000 . 2 . . . A 66 ASN QB . 17882 1 391 . 1 1 66 66 ASN HB3 H 1 2.031 0.000 . 2 . . . A 66 ASN QB . 17882 1 stop_ save_