data_6636 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6636 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'NMR structure of PcFK1' 'Structure analysis' . 6636 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 PcFK1 6636 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6636 _Entry.Title ; NMR Structure of PcFK1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-16 _Entry.Accession_date 2005-05-16 _Entry.Last_release_date 2006-04-20 _Entry.Original_release_date 2006-04-20 _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 Cyril Pimentel . . . 6636 2 Soo-Jin Choi . . . 6636 3 Benjamin Chagot . . . 6636 4 Catherine Guette . . . 6636 5 Jean-Michel Camadro . . . 6636 6 Herve Darbon . . . 6636 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6636 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 229 6636 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 . . 2006-04-20 2005-05-16 original author . 6636 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1X5V 'BMRB Entry Tracking System' 6636 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6636 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of PcFK1, a spider peptide active against Plasmodium falciparum. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2006 _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 Cyril Pimentel . . . 6636 1 2 Soo-Jin Choi . . . 6636 1 3 Benjamin Chagot . . . 6636 1 4 Catherine Guette . . . 6636 1 5 Jean-Michel Camadro . . . 6636 1 6 Herve Darbon . . . 6636 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID PcFK1 6636 1 'Plamodium falciparum' 6636 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6636 _Assembly.ID 1 _Assembly.Name 'PcFK1 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 0 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 protein 6636 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 'PcFK1 monomer' 1 $PcFK1 . . yes native no no . . . 6636 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 6636 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 6636 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 6636 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PcFK1 _Entity.Sf_category entity _Entity.Sf_framecode PcFK1 _Entity.Entry_ID 6636 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PcFK1 _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 ; ACGILHDNCVYVPAQNPCCR GLQCRYGKCLVQVX ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2014-05-12 loop_ _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 no PDB 1X5V . "Nmr Structure Of Pcfk1" . . . . . 97.06 34 100.00 100.00 3.51e-14 . . . . 6636 1 no SP P0C201 . "RecName: Full=U1-theraphotoxin-Pc1a; Short=U1-TRTX-Pc1a; AltName: Full=Psalmopeotoxin I; AltName: Full=Psalmopeotoxin-1; AltNam" . . . . . 97.06 86 100.00 100.00 3.06e-15 . . . . 6636 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 . ALA . 6636 1 2 . CYS . 6636 1 3 . GLY . 6636 1 4 . ILE . 6636 1 5 . LEU . 6636 1 6 . HIS . 6636 1 7 . ASP . 6636 1 8 . ASN . 6636 1 9 . CYS . 6636 1 10 . VAL . 6636 1 11 . TYR . 6636 1 12 . VAL . 6636 1 13 . PRO . 6636 1 14 . ALA . 6636 1 15 . GLN . 6636 1 16 . ASN . 6636 1 17 . PRO . 6636 1 18 . CYS . 6636 1 19 . CYS . 6636 1 20 . ARG . 6636 1 21 . GLY . 6636 1 22 . LEU . 6636 1 23 . GLN . 6636 1 24 . CYS . 6636 1 25 . ARG . 6636 1 26 . TYR . 6636 1 27 . GLY . 6636 1 28 . LYS . 6636 1 29 . CYS . 6636 1 30 . LEU . 6636 1 31 . VAL . 6636 1 32 . GLN . 6636 1 33 . VAL . 6636 1 34 . HSL . 6636 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 . ALA 1 1 6636 1 . CYS 2 2 6636 1 . GLY 3 3 6636 1 . ILE 4 4 6636 1 . LEU 5 5 6636 1 . HIS 6 6 6636 1 . ASP 7 7 6636 1 . ASN 8 8 6636 1 . CYS 9 9 6636 1 . VAL 10 10 6636 1 . TYR 11 11 6636 1 . VAL 12 12 6636 1 . PRO 13 13 6636 1 . ALA 14 14 6636 1 . GLN 15 15 6636 1 . ASN 16 16 6636 1 . PRO 17 17 6636 1 . CYS 18 18 6636 1 . CYS 19 19 6636 1 . ARG 20 20 6636 1 . GLY 21 21 6636 1 . LEU 22 22 6636 1 . GLN 23 23 6636 1 . CYS 24 24 6636 1 . ARG 25 25 6636 1 . TYR 26 26 6636 1 . GLY 27 27 6636 1 . LYS 28 28 6636 1 . CYS 29 29 6636 1 . LEU 30 30 6636 1 . VAL 31 31 6636 1 . GLN 32 32 6636 1 . VAL 33 33 6636 1 . HSL 34 34 6636 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 6636 _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 $PcFK1 . 179874 organism . 'Psalmopoeus cambridgei' 'Trinidad chevron tarantula' . . Eukaryota Metazoa Psalmopoeus cambridgei . . . . . . . . . . . . . . . . . . venom . . 6636 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 6636 _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 $PcFK1 . 'recombinant technology' . . . . Escherichia coli BL21 . . . . . . . . . . . . . . . . . . . . . . 6636 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HSL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSL _Chem_comp.Entry_ID 6636 _Chem_comp.ID HSL _Chem_comp.Provenance . _Chem_comp.Name 'HOMOSERINE LACTONE' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code HSL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code HSL _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 SER _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 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _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 2BR6 _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 Mon Aug 8 12:30:53 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 C1COC(=O)C1N SMILES 'OpenEye OEToolkits' 1.5.0 6636 HSL C1COC(=O)[C@H]1N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6636 HSL InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 InChI InChI 1.03 6636 HSL N[C@H]1CCOC1=O SMILES_CANONICAL CACTVS 3.341 6636 HSL N[CH]1CCOC1=O SMILES CACTVS 3.341 6636 HSL O=C1OCCC1N SMILES ACDLabs 10.04 6636 HSL QJPWUUJVYOJNMH-VKHMYHEASA-N InChIKey InChI 1.03 6636 HSL 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 (3S)-3-aminodihydrofuran-2(3H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 6636 HSL (3S)-3-aminooxolan-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6636 HSL 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 . . . . 9.025 . 20.909 . 13.586 . 1.246 1.580 -0.382 1 . 6636 HSL CA . CA . . C . . S 0 . . . . no no . . . . 8.697 . 22.129 . 13.455 . 0.344 0.769 0.447 2 . 6636 HSL C . C . . C . . N 0 . . . . no no . . . . 9.212 . 23.085 . 12.500 . 0.455 -0.693 0.069 3 . 6636 HSL O . O . . O . . N 0 . . . . no no . . . . 9.414 . 22.926 . 11.295 . 1.451 -1.367 0.187 4 . 6636 HSL CB . CB . . C . . N 0 . . . . no no . . . . 8.043 . 22.874 . 14.659 . -1.128 1.140 0.162 5 . 6636 HSL CG . CG . . C . . N 0 . . . . no no . . . . 8.719 . 24.234 . 14.576 . -1.793 -0.249 0.028 6 . 6636 HSL OD . OD . . O . . N 0 . . . . no no . . . . 9.411 . 24.344 . 13.239 . -0.717 -1.127 -0.415 7 . 6636 HSL H . H . . H . . N 0 . . . . no no . . . . 9.111 . 20.488 . 12.683 . 2.186 1.295 -0.153 8 . 6636 HSL H2 . H2 . . H . . N 0 . . . . no yes . . . . 9.900 . 20.849 . 14.067 . 1.085 1.307 -1.339 9 . 6636 HSL HA . HA . . H . . N 0 . . . . no no . . . . 8.067 . 21.553 . 12.761 . 0.573 0.908 1.503 10 . 6636 HSL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 6.950 . 22.946 . 14.560 . -1.556 1.697 0.995 11 . 6636 HSL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 8.180 . 22.366 . 15.625 . -1.214 1.702 -0.768 12 . 6636 HSL HG2 . HG2 . . H . . N 0 . . . . no no . . . . 7.967 . 25.031 . 14.673 . -2.182 -0.580 0.992 13 . 6636 HSL HG3 . HG3 . . H . . N 0 . . . . no no . . . . 9.452 . 24.340 . 15.389 . -2.591 -0.219 -0.715 14 . 6636 HSL 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 CA no N 1 . 6636 HSL 2 . SING N H no N 2 . 6636 HSL 3 . SING N H2 no N 3 . 6636 HSL 4 . SING CA C no N 4 . 6636 HSL 5 . SING CA CB no N 5 . 6636 HSL 6 . SING CA HA no N 6 . 6636 HSL 7 . DOUB C O no N 7 . 6636 HSL 8 . SING C OD no N 8 . 6636 HSL 9 . SING CB CG no N 9 . 6636 HSL 10 . SING CB HB2 no N 10 . 6636 HSL 11 . SING CB HB3 no N 11 . 6636 HSL 12 . SING CG OD no N 12 . 6636 HSL 13 . SING CG HG2 no N 13 . 6636 HSL 14 . SING CG HG3 no N 14 . 6636 HSL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6636 _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 PcFK1 . . . . . . . 1 . . mM . . . . 6636 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6636 _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 0 pH 6636 1 pressure 1 0 atm 6636 1 temperature 290 0 K 6636 1 stop_ save_ save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 6636 _Sample_condition_list.ID 2 _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 0 pH 6636 2 pressure 1 0 atm 6636 2 temperature 300 0 K 6636 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6636 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6636 _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 COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6636 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6636 1 3 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6636 1 stop_ save_ save_COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode COSY _NMR_spec_expt.Entry_ID 6636 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY _NMR_spec_expt.Entry_ID 6636 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 6636 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TOCSY_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY_2 _NMR_spec_expt.Entry_ID 6636 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NOESY_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY_2 _NMR_spec_expt.Entry_ID 6636 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6636 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6636 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6636 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 isotropic 6636 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 ALA H H 1 7.961 0.000 . 1 . . . . 1 ALA HN . 6636 1 2 . 1 1 1 1 ALA HA H 1 4.004 0.002 . 1 . . . . 1 ALA HA . 6636 1 3 . 1 1 1 1 ALA HB1 H 1 1.418 0.000 . 2 . . . . 1 ALA QB . 6636 1 4 . 1 1 1 1 ALA HB2 H 1 1.418 0.000 . 2 . . . . 1 ALA QB . 6636 1 5 . 1 1 1 1 ALA HB3 H 1 1.418 0.000 . 2 . . . . 1 ALA QB . 6636 1 6 . 1 1 2 2 CYS H H 1 8.347 0.001 . 1 . . . . 2 CYS HN . 6636 1 7 . 1 1 2 2 CYS HA H 1 4.500 0.000 . 1 . . . . 2 CYS HA . 6636 1 8 . 1 1 2 2 CYS HB2 H 1 2.941 0.002 . 1 . . . . 2 CYS HB2 . 6636 1 9 . 1 1 2 2 CYS HB3 H 1 2.658 0.001 . 1 . . . . 2 CYS HB3 . 6636 1 10 . 1 1 3 3 GLY H H 1 8.891 0.000 . 1 . . . . 3 GLY HN . 6636 1 11 . 1 1 3 3 GLY HA2 H 1 4.180 0.002 . 1 . . . . 3 GLY HA1 . 6636 1 12 . 1 1 3 3 GLY HA3 H 1 3.770 0.002 . 1 . . . . 3 GLY HA2 . 6636 1 13 . 1 1 4 4 ILE H H 1 7.393 0.000 . 1 . . . . 4 ILE HN . 6636 1 14 . 1 1 4 4 ILE HA H 1 4.067 0.001 . 1 . . . . 4 ILE HA . 6636 1 15 . 1 1 4 4 ILE HB H 1 1.856 0.002 . 1 . . . . 4 ILE HB . 6636 1 16 . 1 1 4 4 ILE HG12 H 1 0.826 0.002 . 2 . . . . 4 ILE QG1 . 6636 1 17 . 1 1 4 4 ILE HG13 H 1 0.826 0.002 . 2 . . . . 4 ILE QG1 . 6636 1 18 . 1 1 4 4 ILE HG21 H 1 0.992 0.001 . 2 . . . . 4 ILE QG2 . 6636 1 19 . 1 1 4 4 ILE HG22 H 1 0.992 0.001 . 2 . . . . 4 ILE QG2 . 6636 1 20 . 1 1 4 4 ILE HG23 H 1 0.992 0.001 . 2 . . . . 4 ILE QG2 . 6636 1 21 . 1 1 4 4 ILE HD11 H 1 0.751 0.000 . 2 . . . . 4 ILE QD1 . 6636 1 22 . 1 1 4 4 ILE HD12 H 1 0.751 0.000 . 2 . . . . 4 ILE QD1 . 6636 1 23 . 1 1 4 4 ILE HD13 H 1 0.751 0.000 . 2 . . . . 4 ILE QD1 . 6636 1 24 . 1 1 5 5 LEU H H 1 7.840 0.001 . 1 . . . . 5 LEU HN . 6636 1 25 . 1 1 5 5 LEU HA H 1 3.578 0.000 . 1 . . . . 5 LEU HA . 6636 1 26 . 1 1 5 5 LEU HB2 H 1 1.335 0.000 . 1 . . . . 5 LEU HB2 . 6636 1 27 . 1 1 5 5 LEU HB3 H 1 1.143 0.001 . 1 . . . . 5 LEU HB3 . 6636 1 28 . 1 1 5 5 LEU HG H 1 0.242 0.001 . 1 . . . . 5 LEU HG . 6636 1 29 . 1 1 5 5 LEU HD11 H 1 0.740 0.003 . 2 . . . . 5 LEU QD1 . 6636 1 30 . 1 1 5 5 LEU HD12 H 1 0.740 0.003 . 2 . . . . 5 LEU QD1 . 6636 1 31 . 1 1 5 5 LEU HD13 H 1 0.740 0.003 . 2 . . . . 5 LEU QD1 . 6636 1 32 . 1 1 5 5 LEU HD21 H 1 0.601 0.003 . 2 . . . . 5 LEU QD2 . 6636 1 33 . 1 1 5 5 LEU HD22 H 1 0.601 0.003 . 2 . . . . 5 LEU QD2 . 6636 1 34 . 1 1 5 5 LEU HD23 H 1 0.601 0.003 . 2 . . . . 5 LEU QD2 . 6636 1 35 . 1 1 6 6 HIS H H 1 9.442 0.000 . 1 . . . . 6 HIS HN . 6636 1 36 . 1 1 6 6 HIS HA H 1 3.849 0.000 . 1 . . . . 6 HIS HA . 6636 1 37 . 1 1 6 6 HIS HB2 H 1 3.767 0.001 . 1 . . . . 6 HIS HB2 . 6636 1 38 . 1 1 6 6 HIS HB3 H 1 3.386 0.000 . 1 . . . . 6 HIS HB3 . 6636 1 39 . 1 1 6 6 HIS HD2 H 1 7.031 0.002 . 1 . . . . 6 HIS HD2 . 6636 1 40 . 1 1 6 6 HIS HE1 H 1 8.580 0.001 . 1 . . . . 6 HIS HE1 . 6636 1 41 . 1 1 7 7 ASP H H 1 8.600 0.000 . 1 . . . . 7 ASP HN . 6636 1 42 . 1 1 7 7 ASP HA H 1 4.557 0.001 . 1 . . . . 7 ASP HA . 6636 1 43 . 1 1 7 7 ASP HB2 H 1 2.833 0.002 . 2 . . . . 7 ASP QB . 6636 1 44 . 1 1 7 7 ASP HB3 H 1 2.833 0.002 . 2 . . . . 7 ASP QB . 6636 1 45 . 1 1 8 8 ASN H H 1 8.443 0.000 . 1 . . . . 8 ASN HN . 6636 1 46 . 1 1 8 8 ASN HA H 1 5.051 0.003 . 1 . . . . 8 ASN HA . 6636 1 47 . 1 1 8 8 ASN HB2 H 1 2.651 0.000 . 1 . . . . 8 ASN HB2 . 6636 1 48 . 1 1 8 8 ASN HB3 H 1 2.525 0.000 . 1 . . . . 8 ASN HB3 . 6636 1 49 . 1 1 8 8 ASN HD21 H 1 7.561 0.001 . 1 . . . . 8 ASN HD21 . 6636 1 50 . 1 1 8 8 ASN HD22 H 1 6.964 0.002 . 1 . . . . 8 ASN HD22 . 6636 1 51 . 1 1 9 9 CYS H H 1 8.247 0.000 . 1 . . . . 9 CYS HN . 6636 1 52 . 1 1 9 9 CYS HA H 1 4.687 0.000 . 1 . . . . 9 CYS HA . 6636 1 53 . 1 1 9 9 CYS HB2 H 1 3.076 0.002 . 1 . . . . 9 CYS HB2 . 6636 1 54 . 1 1 9 9 CYS HB3 H 1 2.586 0.005 . 1 . . . . 9 CYS HB3 . 6636 1 55 . 1 1 10 10 VAL H H 1 8.068 0.001 . 1 . . . . 10 VAL HN . 6636 1 56 . 1 1 10 10 VAL HB H 1 1.816 0.000 . 1 . . . . 10 VAL HB . 6636 1 57 . 1 1 10 10 VAL HG11 H 1 0.844 0.000 . 2 . . . . 10 VAL QG1 . 6636 1 58 . 1 1 10 10 VAL HG12 H 1 0.844 0.000 . 2 . . . . 10 VAL QG1 . 6636 1 59 . 1 1 10 10 VAL HG13 H 1 0.844 0.000 . 2 . . . . 10 VAL QG1 . 6636 1 60 . 1 1 10 10 VAL HG21 H 1 0.732 0.000 . 2 . . . . 10 VAL QG2 . 6636 1 61 . 1 1 10 10 VAL HG22 H 1 0.732 0.000 . 2 . . . . 10 VAL QG2 . 6636 1 62 . 1 1 10 10 VAL HG23 H 1 0.732 0.000 . 2 . . . . 10 VAL QG2 . 6636 1 63 . 1 1 11 11 TYR H H 1 8.604 0.000 . 1 . . . . 11 TYR HN . 6636 1 64 . 1 1 11 11 TYR HA H 1 3.974 0.001 . 1 . . . . 11 TYR HA . 6636 1 65 . 1 1 11 11 TYR HB2 H 1 2.655 0.000 . 2 . . . . 11 TYR QB . 6636 1 66 . 1 1 11 11 TYR HB3 H 1 2.655 0.000 . 2 . . . . 11 TYR QB . 6636 1 67 . 1 1 11 11 TYR HD1 H 1 6.933 0.002 . 3 . . . . 11 TYR QD . 6636 1 68 . 1 1 11 11 TYR HD2 H 1 6.933 0.002 . 3 . . . . 11 TYR QD . 6636 1 69 . 1 1 11 11 TYR HE1 H 1 6.652 0.001 . 3 . . . . 11 TYR QE . 6636 1 70 . 1 1 11 11 TYR HE2 H 1 6.652 0.001 . 3 . . . . 11 TYR QE . 6636 1 71 . 1 1 12 12 VAL H H 1 7.104 0.000 . 1 . . . . 12 VAL HN . 6636 1 72 . 1 1 12 12 VAL HA H 1 4.023 0.000 . 1 . . . . 12 VAL HA . 6636 1 73 . 1 1 12 12 VAL HB H 1 1.752 0.001 . 1 . . . . 12 VAL HB . 6636 1 74 . 1 1 12 12 VAL HG11 H 1 0.680 0.000 . 2 . . . . 12 VAL QQG . 6636 1 75 . 1 1 12 12 VAL HG12 H 1 0.680 0.000 . 2 . . . . 12 VAL QQG . 6636 1 76 . 1 1 12 12 VAL HG13 H 1 0.680 0.000 . 2 . . . . 12 VAL QQG . 6636 1 77 . 1 1 12 12 VAL HG21 H 1 0.680 0.000 . 2 . . . . 12 VAL QQG . 6636 1 78 . 1 1 12 12 VAL HG22 H 1 0.680 0.000 . 2 . . . . 12 VAL QQG . 6636 1 79 . 1 1 12 12 VAL HG23 H 1 0.680 0.000 . 2 . . . . 12 VAL QQG . 6636 1 80 . 1 1 13 13 PRO HA H 1 3.885 0.005 . 1 . . . . 13 PRO HA . 6636 1 81 . 1 1 13 13 PRO HB2 H 1 2.196 0.001 . 1 . . . . 13 PRO HB2 . 6636 1 82 . 1 1 13 13 PRO HB3 H 1 1.759 0.001 . 1 . . . . 13 PRO HB3 . 6636 1 83 . 1 1 13 13 PRO HG2 H 1 1.961 0.001 . 1 . . . . 13 PRO HG2 . 6636 1 84 . 1 1 13 13 PRO HG3 H 1 1.889 0.002 . 1 . . . . 13 PRO HG3 . 6636 1 85 . 1 1 13 13 PRO HD2 H 1 3.488 0.004 . 1 . . . . 13 PRO HD2 . 6636 1 86 . 1 1 13 13 PRO HD3 H 1 3.355 0.005 . 1 . . . . 13 PRO HD3 . 6636 1 87 . 1 1 14 14 ALA H H 1 8.076 0.001 . 1 . . . . 14 ALA HN . 6636 1 88 . 1 1 14 14 ALA HA H 1 3.951 0.001 . 1 . . . . 14 ALA HA . 6636 1 89 . 1 1 14 14 ALA HB1 H 1 1.300 0.000 . 2 . . . . 14 ALA QB . 6636 1 90 . 1 1 14 14 ALA HB2 H 1 1.300 0.000 . 2 . . . . 14 ALA QB . 6636 1 91 . 1 1 14 14 ALA HB3 H 1 1.300 0.000 . 2 . . . . 14 ALA QB . 6636 1 92 . 1 1 15 15 GLN H H 1 7.319 0.001 . 1 . . . . 15 GLN HN . 6636 1 93 . 1 1 15 15 GLN HA H 1 4.383 0.001 . 1 . . . . 15 GLN HA . 6636 1 94 . 1 1 15 15 GLN HB2 H 1 1.775 0.002 . 1 . . . . 15 GLN HB2 . 6636 1 95 . 1 1 15 15 GLN HB3 H 1 1.558 0.000 . 1 . . . . 15 GLN HB3 . 6636 1 96 . 1 1 15 15 GLN HG2 H 1 2.031 0.002 . 2 . . . . 15 GLN QG . 6636 1 97 . 1 1 15 15 GLN HG3 H 1 2.031 0.002 . 2 . . . . 15 GLN QG . 6636 1 98 . 1 1 16 16 ASN H H 1 8.595 0.001 . 1 . . . . 16 ASN HN . 6636 1 99 . 1 1 16 16 ASN HA H 1 4.988 0.002 . 1 . . . . 16 ASN HA . 6636 1 100 . 1 1 16 16 ASN HB2 H 1 2.961 0.002 . 1 . . . . 16 ASN HB2 . 6636 1 101 . 1 1 16 16 ASN HB3 H 1 2.735 0.001 . 1 . . . . 16 ASN HB3 . 6636 1 102 . 1 1 16 16 ASN HD21 H 1 7.449 0.000 . 1 . . . . 16 ASN HD21 . 6636 1 103 . 1 1 16 16 ASN HD22 H 1 7.127 0.001 . 1 . . . . 16 ASN HD22 . 6636 1 104 . 1 1 17 17 PRO HA H 1 4.519 0.000 . 1 . . . . 17 PRO HA . 6636 1 105 . 1 1 17 17 PRO HB2 H 1 2.222 0.001 . 2 . . . . 17 PRO QB . 6636 1 106 . 1 1 17 17 PRO HB3 H 1 2.222 0.001 . 2 . . . . 17 PRO QB . 6636 1 107 . 1 1 17 17 PRO HG2 H 1 2.023 0.001 . 1 . . . . 17 PRO HG2 . 6636 1 108 . 1 1 17 17 PRO HG3 H 1 1.951 0.000 . 1 . . . . 17 PRO HG3 . 6636 1 109 . 1 1 17 17 PRO HD2 H 1 4.092 0.001 . 1 . . . . 17 PRO HD2 . 6636 1 110 . 1 1 17 17 PRO HD3 H 1 3.819 0.001 . 1 . . . . 17 PRO HD3 . 6636 1 111 . 1 1 18 18 CYS H H 1 7.923 0.001 . 1 . . . . 18 CYS HN . 6636 1 112 . 1 1 18 18 CYS HA H 1 2.899 0.002 . 1 . . . . 18 CYS HA . 6636 1 113 . 1 1 18 18 CYS HB2 H 1 2.584 0.002 . 2 . . . . 18 CYS QB . 6636 1 114 . 1 1 18 18 CYS HB3 H 1 2.584 0.002 . 2 . . . . 18 CYS QB . 6636 1 115 . 1 1 19 19 CYS H H 1 9.507 0.000 . 1 . . . . 19 CYS HN . 6636 1 116 . 1 1 19 19 CYS HA H 1 4.295 0.001 . 1 . . . . 19 CYS HA . 6636 1 117 . 1 1 19 19 CYS HB2 H 1 3.219 0.001 . 1 . . . . 19 CYS HB2 . 6636 1 118 . 1 1 19 19 CYS HB3 H 1 2.376 0.001 . 1 . . . . 19 CYS HB3 . 6636 1 119 . 1 1 20 20 ARG H H 1 7.967 0.001 . 1 . . . . 20 ARG HN . 6636 1 120 . 1 1 20 20 ARG HA H 1 3.875 0.001 . 1 . . . . 20 ARG HA . 6636 1 121 . 1 1 20 20 ARG HB2 H 1 1.684 0.001 . 1 . . . . 20 ARG HB2 . 6636 1 122 . 1 1 20 20 ARG HB3 H 1 1.558 0.001 . 1 . . . . 20 ARG HB3 . 6636 1 123 . 1 1 20 20 ARG HG2 H 1 1.453 0.000 . 2 . . . . 20 ARG QG . 6636 1 124 . 1 1 20 20 ARG HG3 H 1 1.453 0.000 . 2 . . . . 20 ARG QG . 6636 1 125 . 1 1 20 20 ARG HD2 H 1 3.064 0.002 . 2 . . . . 20 ARG QD . 6636 1 126 . 1 1 20 20 ARG HD3 H 1 3.064 0.002 . 2 . . . . 20 ARG QD . 6636 1 127 . 1 1 20 20 ARG HE H 1 7.085 0.000 . 1 . . . . 20 ARG HE . 6636 1 128 . 1 1 21 21 GLY H H 1 8.694 0.000 . 1 . . . . 21 GLY HN . 6636 1 129 . 1 1 21 21 GLY HA2 H 1 4.160 0.001 . 1 . . . . 21 GLY HA1 . 6636 1 130 . 1 1 21 21 GLY HA3 H 1 3.497 0.000 . 1 . . . . 21 GLY HA2 . 6636 1 131 . 1 1 22 22 LEU H H 1 8.147 0.001 . 1 . . . . 22 LEU HN . 6636 1 132 . 1 1 22 22 LEU HA H 1 5.029 0.003 . 1 . . . . 22 LEU HA . 6636 1 133 . 1 1 22 22 LEU HB2 H 1 2.036 0.002 . 1 . . . . 22 LEU HB2 . 6636 1 134 . 1 1 22 22 LEU HB3 H 1 0.905 0.001 . 1 . . . . 22 LEU HB3 . 6636 1 135 . 1 1 22 22 LEU HG H 1 1.157 0.001 . 1 . . . . 22 LEU HG . 6636 1 136 . 1 1 22 22 LEU HD11 H 1 0.602 0.001 . 2 . . . . 22 LEU QD1 . 6636 1 137 . 1 1 22 22 LEU HD12 H 1 0.602 0.001 . 2 . . . . 22 LEU QD1 . 6636 1 138 . 1 1 22 22 LEU HD13 H 1 0.602 0.001 . 2 . . . . 22 LEU QD1 . 6636 1 139 . 1 1 22 22 LEU HD21 H 1 0.467 0.003 . 2 . . . . 22 LEU QD2 . 6636 1 140 . 1 1 22 22 LEU HD22 H 1 0.467 0.003 . 2 . . . . 22 LEU QD2 . 6636 1 141 . 1 1 22 22 LEU HD23 H 1 0.467 0.003 . 2 . . . . 22 LEU QD2 . 6636 1 142 . 1 1 23 23 GLN H H 1 9.398 0.001 . 1 . . . . 23 GLN HN . 6636 1 143 . 1 1 23 23 GLN HA H 1 4.462 0.000 . 1 . . . . 23 GLN HA . 6636 1 144 . 1 1 23 23 GLN HB2 H 1 1.772 0.001 . 1 . . . . 23 GLN HB2 . 6636 1 145 . 1 1 23 23 GLN HB3 H 1 1.705 0.000 . 1 . . . . 23 GLN HB3 . 6636 1 146 . 1 1 23 23 GLN HG2 H 1 2.055 0.002 . 2 . . . . 23 GLN QG . 6636 1 147 . 1 1 23 23 GLN HG3 H 1 2.055 0.002 . 2 . . . . 23 GLN QG . 6636 1 148 . 1 1 24 24 CYS H H 1 9.124 0.002 . 1 . . . . 24 CYS HN . 6636 1 149 . 1 1 24 24 CYS HA H 1 4.729 0.000 . 1 . . . . 24 CYS HA . 6636 1 150 . 1 1 24 24 CYS HB2 H 1 2.893 0.168 . 1 . . . . 24 CYS HB2 . 6636 1 151 . 1 1 24 24 CYS HB3 H 1 2.602 0.000 . 1 . . . . 24 CYS HB3 . 6636 1 152 . 1 1 25 25 ARG H H 1 9.270 0.000 . 1 . . . . 25 ARG HN . 6636 1 153 . 1 1 25 25 ARG HA H 1 4.222 0.000 . 1 . . . . 25 ARG HA . 6636 1 154 . 1 1 25 25 ARG HB2 H 1 1.421 0.003 . 2 . . . . 25 ARG QB . 6636 1 155 . 1 1 25 25 ARG HB3 H 1 1.421 0.003 . 2 . . . . 25 ARG QB . 6636 1 156 . 1 1 25 25 ARG HG2 H 1 1.210 0.004 . 1 . . . . 25 ARG HG2 . 6636 1 157 . 1 1 25 25 ARG HG3 H 1 1.037 0.002 . 1 . . . . 25 ARG HG3 . 6636 1 158 . 1 1 25 25 ARG HD2 H 1 2.931 0.002 . 2 . . . . 25 ARG QD . 6636 1 159 . 1 1 25 25 ARG HD3 H 1 2.931 0.002 . 2 . . . . 25 ARG QD . 6636 1 160 . 1 1 25 25 ARG HE H 1 7.048 0.001 . 1 . . . . 25 ARG HE . 6636 1 161 . 1 1 26 26 TYR H H 1 8.637 0.000 . 1 . . . . 26 TYR HN . 6636 1 162 . 1 1 26 26 TYR HA H 1 4.019 0.003 . 1 . . . . 26 TYR HA . 6636 1 163 . 1 1 26 26 TYR HB2 H 1 3.100 0.000 . 1 . . . . 26 TYR HB2 . 6636 1 164 . 1 1 26 26 TYR HB3 H 1 2.970 0.000 . 1 . . . . 26 TYR HB3 . 6636 1 165 . 1 1 26 26 TYR HD1 H 1 6.899 0.002 . 2 . . . . 26 TYR QD . 6636 1 166 . 1 1 26 26 TYR HD2 H 1 6.899 0.002 . 2 . . . . 26 TYR QD . 6636 1 167 . 1 1 26 26 TYR HE1 H 1 6.679 0.000 . 2 . . . . 26 TYR QE . 6636 1 168 . 1 1 26 26 TYR HE2 H 1 6.679 0.000 . 2 . . . . 26 TYR QE . 6636 1 169 . 1 1 27 27 GLY H H 1 8.201 0.001 . 1 . . . . 27 GLY HN . 6636 1 170 . 1 1 27 27 GLY HA2 H 1 4.018 0.002 . 1 . . . . 27 GLY HA1 . 6636 1 171 . 1 1 27 27 GLY HA3 H 1 3.806 0.001 . 1 . . . . 27 GLY HA2 . 6636 1 172 . 1 1 28 28 LYS H H 1 7.666 0.002 . 1 . . . . 28 LYS HN . 6636 1 173 . 1 1 28 28 LYS HA H 1 5.226 0.003 . 1 . . . . 28 LYS HA . 6636 1 174 . 1 1 28 28 LYS HB2 H 1 1.688 0.001 . 2 . . . . 28 LYS QB . 6636 1 175 . 1 1 28 28 LYS HB3 H 1 1.688 0.001 . 2 . . . . 28 LYS QB . 6636 1 176 . 1 1 28 28 LYS HG2 H 1 1.268 0.000 . 2 . . . . 28 LYS QG . 6636 1 177 . 1 1 28 28 LYS HG3 H 1 1.268 0.000 . 2 . . . . 28 LYS QG . 6636 1 178 . 1 1 28 28 LYS HD2 H 1 1.683 0.002 . 1 . . . . 28 LYS HD2 . 6636 1 179 . 1 1 28 28 LYS HD3 H 1 1.352 0.001 . 1 . . . . 28 LYS HD3 . 6636 1 180 . 1 1 28 28 LYS HE2 H 1 2.880 0.001 . 2 . . . . 28 LYS QE . 6636 1 181 . 1 1 28 28 LYS HE3 H 1 2.880 0.001 . 2 . . . . 28 LYS QE . 6636 1 182 . 1 1 28 28 LYS HZ1 H 1 7.365 0.000 . 2 . . . . 28 LYS QZ . 6636 1 183 . 1 1 28 28 LYS HZ2 H 1 7.365 0.000 . 2 . . . . 28 LYS QZ . 6636 1 184 . 1 1 28 28 LYS HZ3 H 1 7.365 0.000 . 2 . . . . 28 LYS QZ . 6636 1 185 . 1 1 29 29 CYS H H 1 8.533 0.000 . 1 . . . . 29 CYS HN . 6636 1 186 . 1 1 29 29 CYS HA H 1 4.878 0.001 . 1 . . . . 29 CYS HA . 6636 1 187 . 1 1 29 29 CYS HB2 H 1 2.942 0.002 . 1 . . . . 29 CYS HB2 . 6636 1 188 . 1 1 29 29 CYS HB3 H 1 2.336 0.001 . 1 . . . . 29 CYS HB3 . 6636 1 189 . 1 1 30 30 LEU H H 1 8.935 0.003 . 1 . . . . 30 LEU HN . 6636 1 190 . 1 1 30 30 LEU HA H 1 4.693 0.000 . 1 . . . . 30 LEU HA . 6636 1 191 . 1 1 30 30 LEU HB2 H 1 1.626 0.000 . 2 . . . . 30 LEU QB . 6636 1 192 . 1 1 30 30 LEU HB3 H 1 1.626 0.000 . 2 . . . . 30 LEU QB . 6636 1 193 . 1 1 30 30 LEU HG H 1 0.873 0.002 . 1 . . . . 30 LEU HG . 6636 1 194 . 1 1 30 30 LEU HD11 H 1 1.556 0.000 . 2 . . . . 30 LEU QD1 . 6636 1 195 . 1 1 30 30 LEU HD12 H 1 1.556 0.000 . 2 . . . . 30 LEU QD1 . 6636 1 196 . 1 1 30 30 LEU HD13 H 1 1.556 0.000 . 2 . . . . 30 LEU QD1 . 6636 1 197 . 1 1 30 30 LEU HD21 H 1 1.426 0.000 . 2 . . . . 30 LEU QD2 . 6636 1 198 . 1 1 30 30 LEU HD22 H 1 1.426 0.000 . 2 . . . . 30 LEU QD2 . 6636 1 199 . 1 1 30 30 LEU HD23 H 1 1.426 0.000 . 2 . . . . 30 LEU QD2 . 6636 1 200 . 1 1 31 31 VAL H H 1 8.067 0.000 . 1 . . . . 31 VAL HN . 6636 1 201 . 1 1 31 31 VAL HA H 1 3.701 0.000 . 1 . . . . 31 VAL HA . 6636 1 202 . 1 1 31 31 VAL HB H 1 1.816 0.001 . 1 . . . . 31 VAL HB . 6636 1 203 . 1 1 31 31 VAL HG11 H 1 0.845 0.003 . 2 . . . . 31 VAL QQG . 6636 1 204 . 1 1 31 31 VAL HG12 H 1 0.845 0.003 . 2 . . . . 31 VAL QQG . 6636 1 205 . 1 1 31 31 VAL HG13 H 1 0.845 0.003 . 2 . . . . 31 VAL QQG . 6636 1 206 . 1 1 31 31 VAL HG21 H 1 0.845 0.003 . 2 . . . . 31 VAL QQG . 6636 1 207 . 1 1 31 31 VAL HG22 H 1 0.845 0.003 . 2 . . . . 31 VAL QQG . 6636 1 208 . 1 1 31 31 VAL HG23 H 1 0.845 0.003 . 2 . . . . 31 VAL QQG . 6636 1 209 . 1 1 32 32 GLN H H 1 8.042 0.000 . 1 . . . . 32 GLN HN . 6636 1 210 . 1 1 32 32 GLN HA H 1 4.012 0.000 . 1 . . . . 32 GLN HA . 6636 1 211 . 1 1 32 32 GLN HB2 H 1 1.630 0.001 . 1 . . . . 32 GLN HB2 . 6636 1 212 . 1 1 32 32 GLN HB3 H 1 1.575 0.001 . 1 . . . . 32 GLN HB3 . 6636 1 213 . 1 1 32 32 GLN HG2 H 1 2.041 0.000 . 1 . . . . 32 GLN HG2 . 6636 1 214 . 1 1 32 32 GLN HG3 H 1 1.948 0.000 . 1 . . . . 32 GLN HG3 . 6636 1 215 . 1 1 33 33 VAL H H 1 8.107 0.000 . 1 . . . . 33 VAL HN . 6636 1 216 . 1 1 33 33 VAL HA H 1 3.947 0.001 . 1 . . . . 33 VAL HA . 6636 1 217 . 1 1 33 33 VAL HB H 1 1.880 0.001 . 1 . . . . 33 VAL HB . 6636 1 218 . 1 1 33 33 VAL HG11 H 1 0.791 0.001 . 2 . . . . 33 VAL QQG . 6636 1 219 . 1 1 33 33 VAL HG12 H 1 0.791 0.001 . 2 . . . . 33 VAL QQG . 6636 1 220 . 1 1 33 33 VAL HG13 H 1 0.791 0.001 . 2 . . . . 33 VAL QQG . 6636 1 221 . 1 1 33 33 VAL HG21 H 1 0.791 0.001 . 2 . . . . 33 VAL QQG . 6636 1 222 . 1 1 33 33 VAL HG22 H 1 0.791 0.001 . 2 . . . . 33 VAL QQG . 6636 1 223 . 1 1 33 33 VAL HG23 H 1 0.791 0.001 . 2 . . . . 33 VAL QQG . 6636 1 224 . 1 1 34 34 HSL H H 1 8.722 0.000 . 1 . . . . 34 HSL HN . 6636 1 225 . 1 1 34 34 HSL HA H 1 4.440 0.001 . 1 . . . . 34 HSL HA . 6636 1 226 . 1 1 34 34 HSL HB1 H 1 4.227 0.001 . 2 . . . . 34 HSL QB . 6636 1 227 . 1 1 34 34 HSL HB2 H 1 4.227 0.001 . 2 . . . . 34 HSL QB . 6636 1 228 . 1 1 34 34 HSL HG2 H 1 2.460 0.001 . 1 . . . . 34 HSL HG2 . 6636 1 229 . 1 1 34 34 HSL HG3 H 1 2.207 0.000 . 1 . . . . 34 HSL HG3 . 6636 1 stop_ save_