data_4391 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4391 _Entry.Title ; Isolation, purification, 1H NMR assignments and secondary structure characterization of a neurotoxin from Bungarus candidus ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-09-08 _Entry.Accession_date 1999-09-09 _Entry.Last_release_date 2000-08-07 _Entry.Original_release_date 2000-08-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Rani Venkitakrishnan . Parvathy . 4391 2 Kandala Chary . V.R. . 4391 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4391 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 182 4391 '15N chemical shifts' 66 4391 '1H chemical shifts' 411 4391 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 . . 2000-08-07 1999-09-08 original author . 4391 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4391 _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 ; Isolation, purification, 1H NMR assignments and secondary structure characterization of a neurotoxin from Bungarus candidus ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details 'in preparation' 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 Rani Venkitakrishnan . Parvathy . 4391 1 2 Kandala Chary . V.R. . 4391 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID betasheet 4391 1 neurotoxin 4391 1 'secondary structure' 4391 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_long_neurotoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode long_neurotoxin _Assembly.Entry_ID 4391 _Assembly.ID 1 _Assembly.Name candoxin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state '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 monomer 4391 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 candoxin 1 $candoxin . . . native . . . . . 4391 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 . . CYS 3 3 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 4391 1 2 disulfide single . 1 . . CYS 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . 4391 1 3 disulfide single . 1 . . CYS 19 19 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 4391 1 4 disulfide single . 1 . . CYS 47 47 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 4391 1 5 disulfide single . 1 . . CYS 60 60 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . 4391 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 3 3 HG . . . . 4391 1 2 . 1 1 CYS 26 26 HG . . . . 4391 1 3 . 1 1 CYS 6 6 HG . . . . 4391 1 4 . 1 1 CYS 11 11 HG . . . . 4391 1 5 . 1 1 CYS 19 19 HG . . . . 4391 1 6 . 1 1 CYS 43 43 HG . . . . 4391 1 7 . 1 1 CYS 47 47 HG . . . . 4391 1 8 . 1 1 CYS 59 59 HG . . . . 4391 1 9 . 1 1 CYS 60 60 HG . . . . 4391 1 10 . 1 1 CYS 65 65 HG . . . . 4391 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID candoxin system 4391 1 'long neurotoxin' abbreviation 4391 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Post synaptic neurotoxin' 4391 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_candoxin _Entity.Sf_category entity _Entity.Sf_framecode candoxin _Entity.Entry_ID 4391 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'long neurotoxin' _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 ; MKCKICNFDTCRAGELKVCA SGEKYCFKESWREARGTRIE RGCAATCPKGSVYGLYVLCC TTDDCN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7334.67 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; NMR study of a neurotoxin with a unique disulfide bridge in loop I. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1JGK . "Solution Structure Of Candoxin" . . . . . 100.00 66 100.00 100.00 8.20e-39 . . . . 4391 1 2 no EMBL CAA06886 . "neurotoxin-like protein [Bungarus multicinctus]" . . . . . 100.00 87 96.97 98.48 2.59e-37 . . . . 4391 1 3 no EMBL CAA35776 . "unnamed protein product [Bungarus multicinctus]" . . . . . 100.00 87 98.48 100.00 9.32e-39 . . . . 4391 1 4 no EMBL CAD56380 . "neurotoxin protein BM10-1 precursor [Bungarus multicinctus]" . . . . . 100.00 87 98.48 100.00 9.32e-39 . . . . 4391 1 5 no GB AAN16112 . "candoxin [Bungarus candidus]" . . . . . 100.00 87 100.00 100.00 2.53e-39 . . . . 4391 1 6 no GB ADN67590 . "three-finger toxin precursor [Bungarus multicinctus]" . . . . . 60.61 88 100.00 100.00 8.10e-20 . . . . 4391 1 7 no SP P15818 . "RecName: Full=Long neurotoxin homolog; AltName: Full=BM10-1; Flags: Precursor" . . . . . 100.00 87 98.48 100.00 9.32e-39 . . . . 4391 1 8 no SP P81783 . "RecName: Full=Candoxin; Flags: Precursor" . . . . . 100.00 87 100.00 100.00 2.53e-39 . . . . 4391 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'long neurotoxin' common 4391 1 neurotoxin abbreviation 4391 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 . MET . 4391 1 2 . LYS . 4391 1 3 . CYS . 4391 1 4 . LYS . 4391 1 5 . ILE . 4391 1 6 . CYS . 4391 1 7 . ASN . 4391 1 8 . PHE . 4391 1 9 . ASP . 4391 1 10 . THR . 4391 1 11 . CYS . 4391 1 12 . ARG . 4391 1 13 . ALA . 4391 1 14 . GLY . 4391 1 15 . GLU . 4391 1 16 . LEU . 4391 1 17 . LYS . 4391 1 18 . VAL . 4391 1 19 . CYS . 4391 1 20 . ALA . 4391 1 21 . SER . 4391 1 22 . GLY . 4391 1 23 . GLU . 4391 1 24 . LYS . 4391 1 25 . TYR . 4391 1 26 . CYS . 4391 1 27 . PHE . 4391 1 28 . LYS . 4391 1 29 . GLU . 4391 1 30 . SER . 4391 1 31 . TRP . 4391 1 32 . ARG . 4391 1 33 . GLU . 4391 1 34 . ALA . 4391 1 35 . ARG . 4391 1 36 . GLY . 4391 1 37 . THR . 4391 1 38 . ARG . 4391 1 39 . ILE . 4391 1 40 . GLU . 4391 1 41 . ARG . 4391 1 42 . GLY . 4391 1 43 . CYS . 4391 1 44 . ALA . 4391 1 45 . ALA . 4391 1 46 . THR . 4391 1 47 . CYS . 4391 1 48 . PRO . 4391 1 49 . LYS . 4391 1 50 . GLY . 4391 1 51 . SER . 4391 1 52 . VAL . 4391 1 53 . TYR . 4391 1 54 . GLY . 4391 1 55 . LEU . 4391 1 56 . TYR . 4391 1 57 . VAL . 4391 1 58 . LEU . 4391 1 59 . CYS . 4391 1 60 . CYS . 4391 1 61 . THR . 4391 1 62 . THR . 4391 1 63 . ASP . 4391 1 64 . ASP . 4391 1 65 . CYS . 4391 1 66 . ASN . 4391 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 . MET 1 1 4391 1 . LYS 2 2 4391 1 . CYS 3 3 4391 1 . LYS 4 4 4391 1 . ILE 5 5 4391 1 . CYS 6 6 4391 1 . ASN 7 7 4391 1 . PHE 8 8 4391 1 . ASP 9 9 4391 1 . THR 10 10 4391 1 . CYS 11 11 4391 1 . ARG 12 12 4391 1 . ALA 13 13 4391 1 . GLY 14 14 4391 1 . GLU 15 15 4391 1 . LEU 16 16 4391 1 . LYS 17 17 4391 1 . VAL 18 18 4391 1 . CYS 19 19 4391 1 . ALA 20 20 4391 1 . SER 21 21 4391 1 . GLY 22 22 4391 1 . GLU 23 23 4391 1 . LYS 24 24 4391 1 . TYR 25 25 4391 1 . CYS 26 26 4391 1 . PHE 27 27 4391 1 . LYS 28 28 4391 1 . GLU 29 29 4391 1 . SER 30 30 4391 1 . TRP 31 31 4391 1 . ARG 32 32 4391 1 . GLU 33 33 4391 1 . ALA 34 34 4391 1 . ARG 35 35 4391 1 . GLY 36 36 4391 1 . THR 37 37 4391 1 . ARG 38 38 4391 1 . ILE 39 39 4391 1 . GLU 40 40 4391 1 . ARG 41 41 4391 1 . GLY 42 42 4391 1 . CYS 43 43 4391 1 . ALA 44 44 4391 1 . ALA 45 45 4391 1 . THR 46 46 4391 1 . CYS 47 47 4391 1 . PRO 48 48 4391 1 . LYS 49 49 4391 1 . GLY 50 50 4391 1 . SER 51 51 4391 1 . VAL 52 52 4391 1 . TYR 53 53 4391 1 . GLY 54 54 4391 1 . LEU 55 55 4391 1 . TYR 56 56 4391 1 . VAL 57 57 4391 1 . LEU 58 58 4391 1 . CYS 59 59 4391 1 . CYS 60 60 4391 1 . THR 61 61 4391 1 . THR 62 62 4391 1 . ASP 63 63 4391 1 . ASP 64 64 4391 1 . CYS 65 65 4391 1 . ASN 66 66 4391 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 4391 _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 $candoxin . 92438 . . 'Bungarus candidus' 'Malayan Krait' . . Eukaryota Metazoa Bungarus candidus . . . . . . . . . . . . . 'snake venom' . . . . . . . 4391 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 4391 _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 $candoxin . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4391 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4391 _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 'long neurotoxin' . . . 1 $candoxin . . 4 . . mM . . . . 4391 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition-1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition-1 _Sample_condition_list.Entry_ID 4391 _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 0.1 pH 4391 1 temperature 298 0.1 K 4391 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 4391 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4391 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shift of solvent was used for referencing' 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 C 13 glucose . . . . . ppm . . . . . . . . . . . . . 4391 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4391 1 N 15 'ammonium chloride' nitrogen . . . . ppm . . . . . . . . . . . . . 4391 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_csh1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csh1 _Assigned_chem_shift_list.Entry_ID 4391 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition-1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4391 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 MET HA H 1 4.37 0.01 . 1 . . . . . . . . 4391 1 2 . 1 1 1 1 MET HB2 H 1 1.95 0.01 . 2 . . . . . . . . 4391 1 3 . 1 1 1 1 MET HB3 H 1 2.11 0.01 . 2 . . . . . . . . 4391 1 4 . 1 1 1 1 MET HG2 H 1 2.41 0.01 . 2 . . . . . . . . 4391 1 5 . 1 1 1 1 MET HE1 H 1 1.9 0.01 . 1 . . . . . . . . 4391 1 6 . 1 1 1 1 MET HE2 H 1 1.9 0.01 . 1 . . . . . . . . 4391 1 7 . 1 1 1 1 MET HE3 H 1 1.9 0.01 . 1 . . . . . . . . 4391 1 8 . 1 1 1 1 MET CA C 13 54.51 0.05 . 1 . . . . . . . . 4391 1 9 . 1 1 1 1 MET CB C 13 33.58 0.05 . 1 . . . . . . . . 4391 1 10 . 1 1 1 1 MET CG C 13 33.9 0.05 . 1 . . . . . . . . 4391 1 11 . 1 1 1 1 MET CE C 13 18.244 0.05 . 1 . . . . . . . . 4391 1 12 . 1 1 2 2 LYS H H 1 7.93 0.01 . 1 . . . . . . . . 4391 1 13 . 1 1 2 2 LYS HA H 1 5.52 0.01 . 1 . . . . . . . . 4391 1 14 . 1 1 2 2 LYS HB2 H 1 1.6 0.01 . 2 . . . . . . . . 4391 1 15 . 1 1 2 2 LYS HB3 H 1 1.51 0.01 . 2 . . . . . . . . 4391 1 16 . 1 1 2 2 LYS HG2 H 1 1.43 0.01 . 2 . . . . . . . . 4391 1 17 . 1 1 2 2 LYS HG3 H 1 1.3 0.01 . 2 . . . . . . . . 4391 1 18 . 1 1 2 2 LYS HD2 H 1 0.83 0.01 . 2 . . . . . . . . 4391 1 19 . 1 1 2 2 LYS HE2 H 1 2.88 0.01 . 2 . . . . . . . . 4391 1 20 . 1 1 2 2 LYS HZ1 H 1 7.76 0.01 . 1 . . . . . . . . 4391 1 21 . 1 1 2 2 LYS HZ2 H 1 7.76 0.01 . 1 . . . . . . . . 4391 1 22 . 1 1 2 2 LYS HZ3 H 1 7.76 0.01 . 1 . . . . . . . . 4391 1 23 . 1 1 2 2 LYS CA C 13 53.73 0.05 . 1 . . . . . . . . 4391 1 24 . 1 1 2 2 LYS CB C 13 36.4 0.05 . 1 . . . . . . . . 4391 1 25 . 1 1 2 2 LYS CG C 13 24.86 0.05 . 1 . . . . . . . . 4391 1 26 . 1 1 2 2 LYS CE C 13 41.75 0.05 . 1 . . . . . . . . 4391 1 27 . 1 1 2 2 LYS N N 15 114.16 0.05 . 1 . . . . . . . . 4391 1 28 . 1 1 3 3 CYS H H 1 8.51 0.01 . 1 . . . . . . . . 4391 1 29 . 1 1 3 3 CYS HA H 1 5.08 0.01 . 1 . . . . . . . . 4391 1 30 . 1 1 3 3 CYS HB2 H 1 2.98 0.01 . 2 . . . . . . . . 4391 1 31 . 1 1 3 3 CYS HB3 H 1 2.48 0.01 . 2 . . . . . . . . 4391 1 32 . 1 1 3 3 CYS CA C 13 52.13 0.05 . 1 . . . . . . . . 4391 1 33 . 1 1 3 3 CYS CB C 13 42.35 0.05 . 1 . . . . . . . . 4391 1 34 . 1 1 3 3 CYS N N 15 120.83 0.05 . 1 . . . . . . . . 4391 1 35 . 1 1 4 4 LYS H H 1 9.2 0.01 . 1 . . . . . . . . 4391 1 36 . 1 1 4 4 LYS HA H 1 4.58 0.01 . 1 . . . . . . . . 4391 1 37 . 1 1 4 4 LYS HB2 H 1 1.68 0.01 . 2 . . . . . . . . 4391 1 38 . 1 1 4 4 LYS HB3 H 1 1.5 0.01 . 2 . . . . . . . . 4391 1 39 . 1 1 4 4 LYS HG2 H 1 1.29 0.01 . 2 . . . . . . . . 4391 1 40 . 1 1 4 4 LYS HD2 H 1 2.99 0.01 . 2 . . . . . . . . 4391 1 41 . 1 1 4 4 LYS HE2 H 1 2.99 0.01 . 2 . . . . . . . . 4391 1 42 . 1 1 4 4 LYS HZ1 H 1 7.35 0.01 . 1 . . . . . . . . 4391 1 43 . 1 1 4 4 LYS HZ2 H 1 7.35 0.01 . 1 . . . . . . . . 4391 1 44 . 1 1 4 4 LYS HZ3 H 1 7.35 0.01 . 1 . . . . . . . . 4391 1 45 . 1 1 4 4 LYS CA C 13 57.80 0.05 . 1 . . . . . . . . 4391 1 46 . 1 1 4 4 LYS CB C 13 34.71 0.05 . 1 . . . . . . . . 4391 1 47 . 1 1 4 4 LYS CG C 13 25.76 0.05 . 1 . . . . . . . . 4391 1 48 . 1 1 4 4 LYS CE C 13 41.98 0.05 . 1 . . . . . . . . 4391 1 49 . 1 1 4 4 LYS N N 15 128.21 0.05 . 1 . . . . . . . . 4391 1 50 . 1 1 5 5 ILE H H 1 8.06 0.01 . 1 . . . . . . . . 4391 1 51 . 1 1 5 5 ILE HA H 1 4.56 0.01 . 1 . . . . . . . . 4391 1 52 . 1 1 5 5 ILE HB H 1 1.1 0.01 . 1 . . . . . . . . 4391 1 53 . 1 1 5 5 ILE HG21 H 1 0.83 0.01 . 1 . . . . . . . . 4391 1 54 . 1 1 5 5 ILE HG22 H 1 0.83 0.01 . 1 . . . . . . . . 4391 1 55 . 1 1 5 5 ILE HG23 H 1 0.83 0.01 . 1 . . . . . . . . 4391 1 56 . 1 1 5 5 ILE HD11 H 1 0.86 0.01 . 1 . . . . . . . . 4391 1 57 . 1 1 5 5 ILE HD12 H 1 0.86 0.01 . 1 . . . . . . . . 4391 1 58 . 1 1 5 5 ILE HD13 H 1 0.86 0.01 . 1 . . . . . . . . 4391 1 59 . 1 1 5 5 ILE CA C 13 56.76 0.05 . 1 . . . . . . . . 4391 1 60 . 1 1 5 5 ILE CG1 C 13 28.03 0.05 . 2 . . . . . . . . 4391 1 61 . 1 1 5 5 ILE CG2 C 13 17.48 0.05 . 2 . . . . . . . . 4391 1 62 . 1 1 5 5 ILE CD1 C 13 13.79 0.05 . 1 . . . . . . . . 4391 1 63 . 1 1 5 5 ILE N N 15 123.42 0.05 . 1 . . . . . . . . 4391 1 64 . 1 1 6 6 CYS H H 1 7.88 0.01 . 1 . . . . . . . . 4391 1 65 . 1 1 6 6 CYS HA H 1 4.19 0.01 . 1 . . . . . . . . 4391 1 66 . 1 1 6 6 CYS HB2 H 1 3.32 0.01 . 2 . . . . . . . . 4391 1 67 . 1 1 6 6 CYS HB3 H 1 3.28 0.01 . 2 . . . . . . . . 4391 1 68 . 1 1 6 6 CYS CA C 13 56.79 0.05 . 1 . . . . . . . . 4391 1 69 . 1 1 6 6 CYS CB C 13 42.73 0.05 . 1 . . . . . . . . 4391 1 70 . 1 1 6 6 CYS N N 15 122.51 0.05 . 1 . . . . . . . . 4391 1 71 . 1 1 7 7 ASN H H 1 8.58 0.01 . 1 . . . . . . . . 4391 1 72 . 1 1 7 7 ASN HA H 1 4.94 0.01 . 1 . . . . . . . . 4391 1 73 . 1 1 7 7 ASN HB2 H 1 3.07 0.01 . 2 . . . . . . . . 4391 1 74 . 1 1 7 7 ASN HB3 H 1 2.85 0.01 . 2 . . . . . . . . 4391 1 75 . 1 1 7 7 ASN HD21 H 1 7.58 0.01 . 2 . . . . . . . . 4391 1 76 . 1 1 7 7 ASN CA C 13 62.13 0.05 . 1 . . . . . . . . 4391 1 77 . 1 1 7 7 ASN CB C 13 38.65 0.05 . 1 . . . . . . . . 4391 1 78 . 1 1 7 7 ASN ND2 N 15 124.77 0.05 . 1 . . . . . . . . 4391 1 79 . 1 1 8 8 PHE H H 1 7.42 0.01 . 1 . . . . . . . . 4391 1 80 . 1 1 8 8 PHE HA H 1 4.92 0.01 . 1 . . . . . . . . 4391 1 81 . 1 1 8 8 PHE HB2 H 1 3.5 0.01 . 2 . . . . . . . . 4391 1 82 . 1 1 8 8 PHE HB3 H 1 3.13 0.01 . 2 . . . . . . . . 4391 1 83 . 1 1 8 8 PHE HD1 H 1 7.37 0.01 . 3 . . . . . . . . 4391 1 84 . 1 1 8 8 PHE HE1 H 1 7.12 0.01 . 3 . . . . . . . . 4391 1 85 . 1 1 8 8 PHE HZ H 1 6.93 0.01 . 2 . . . . . . . . 4391 1 86 . 1 1 8 8 PHE CA C 13 52.44 0.05 . 1 . . . . . . . . 4391 1 87 . 1 1 8 8 PHE CB C 13 50.4 0.05 . 1 . . . . . . . . 4391 1 88 . 1 1 9 9 ASP H H 1 9.08 0.01 . 1 . . . . . . . . 4391 1 89 . 1 1 9 9 ASP HA H 1 4.45 0.01 . 1 . . . . . . . . 4391 1 90 . 1 1 9 9 ASP HB2 H 1 2.98 0.01 . 1 . . . . . . . . 4391 1 91 . 1 1 9 9 ASP HB3 H 1 2.98 0.01 . 1 . . . . . . . . 4391 1 92 . 1 1 9 9 ASP CA C 13 56.63 0.05 . 1 . . . . . . . . 4391 1 93 . 1 1 9 9 ASP CB C 13 40.32 0.05 . 1 . . . . . . . . 4391 1 94 . 1 1 9 9 ASP N N 15 128.61 0.05 . 1 . . . . . . . . 4391 1 95 . 1 1 10 10 THR H H 1 7.96 0.01 . 1 . . . . . . . . 4391 1 96 . 1 1 10 10 THR HA H 1 4.54 0.01 . 1 . . . . . . . . 4391 1 97 . 1 1 10 10 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 4391 1 98 . 1 1 10 10 THR HG21 H 1 1.21 0.01 . 1 . . . . . . . . 4391 1 99 . 1 1 10 10 THR HG22 H 1 1.21 0.01 . 1 . . . . . . . . 4391 1 100 . 1 1 10 10 THR HG23 H 1 1.21 0.01 . 1 . . . . . . . . 4391 1 101 . 1 1 10 10 THR CA C 13 60.4 0.05 . 1 . . . . . . . . 4391 1 102 . 1 1 10 10 THR CB C 13 70.69 0.05 . 1 . . . . . . . . 4391 1 103 . 1 1 10 10 THR CG2 C 13 21.073 0.05 . 1 . . . . . . . . 4391 1 104 . 1 1 10 10 THR N N 15 127.86 0.05 . 1 . . . . . . . . 4391 1 105 . 1 1 11 11 CYS H H 1 8.85 0.01 . 1 . . . . . . . . 4391 1 106 . 1 1 11 11 CYS HA H 1 5.25 0.01 . 1 . . . . . . . . 4391 1 107 . 1 1 11 11 CYS HB2 H 1 3.62 0.01 . 2 . . . . . . . . 4391 1 108 . 1 1 11 11 CYS HB3 H 1 2.8 0.01 . 2 . . . . . . . . 4391 1 109 . 1 1 11 11 CYS CA C 13 53.88 0.05 . 1 . . . . . . . . 4391 1 110 . 1 1 11 11 CYS CB C 13 41.55 0.05 . 1 . . . . . . . . 4391 1 111 . 1 1 11 11 CYS N N 15 130.18 0.05 . 1 . . . . . . . . 4391 1 112 . 1 1 12 12 ARG H H 1 8.35 0.01 . 1 . . . . . . . . 4391 1 113 . 1 1 12 12 ARG HA H 1 4.42 0.01 . 1 . . . . . . . . 4391 1 114 . 1 1 12 12 ARG HB2 H 1 1.95 0.01 . 2 . . . . . . . . 4391 1 115 . 1 1 12 12 ARG HG2 H 1 1.73 0.01 . 2 . . . . . . . . 4391 1 116 . 1 1 12 12 ARG HG3 H 1 1.68 0.01 . 2 . . . . . . . . 4391 1 117 . 1 1 12 12 ARG HD2 H 1 3.26 0.01 . 2 . . . . . . . . 4391 1 118 . 1 1 12 12 ARG HE H 1 7.22 0.01 . 1 . . . . . . . . 4391 1 119 . 1 1 12 12 ARG CA C 13 55.9 0.05 . 1 . . . . . . . . 4391 1 120 . 1 1 12 12 ARG CB C 13 31.33 0.05 . 1 . . . . . . . . 4391 1 121 . 1 1 12 12 ARG CG C 13 27.47 0.05 . 1 . . . . . . . . 4391 1 122 . 1 1 12 12 ARG CD C 13 43.29 0.05 . 1 . . . . . . . . 4391 1 123 . 1 1 12 12 ARG N N 15 112.87 0.05 . 1 . . . . . . . . 4391 1 124 . 1 1 12 12 ARG NE N 15 114.98 0.05 . 1 . . . . . . . . 4391 1 125 . 1 1 13 13 ALA H H 1 8.68 0.01 . 1 . . . . . . . . 4391 1 126 . 1 1 13 13 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . 4391 1 127 . 1 1 13 13 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 4391 1 128 . 1 1 13 13 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 4391 1 129 . 1 1 13 13 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 4391 1 130 . 1 1 13 13 ALA CA C 13 53.95 0.05 . 1 . . . . . . . . 4391 1 131 . 1 1 13 13 ALA CB C 13 18.35 0.05 . 1 . . . . . . . . 4391 1 132 . 1 1 13 13 ALA N N 15 129.27 0.05 . 1 . . . . . . . . 4391 1 133 . 1 1 14 14 GLY H H 1 8.64 0.01 . 1 . . . . . . . . 4391 1 134 . 1 1 14 14 GLY HA2 H 1 4.08 0.01 . 2 . . . . . . . . 4391 1 135 . 1 1 14 14 GLY HA3 H 1 3.88 0.01 . 2 . . . . . . . . 4391 1 136 . 1 1 14 14 GLY CA C 13 45.39 0.05 . 1 . . . . . . . . 4391 1 137 . 1 1 14 14 GLY N N 15 126.41 0.05 . 1 . . . . . . . . 4391 1 138 . 1 1 15 15 GLU H H 1 7.72 0.01 . 1 . . . . . . . . 4391 1 139 . 1 1 15 15 GLU HA H 1 4.49 0.01 . 1 . . . . . . . . 4391 1 140 . 1 1 15 15 GLU HB2 H 1 2.29 0.01 . 2 . . . . . . . . 4391 1 141 . 1 1 15 15 GLU HB3 H 1 2.18 0.01 . 2 . . . . . . . . 4391 1 142 . 1 1 15 15 GLU HG2 H 1 2.48 0.01 . 2 . . . . . . . . 4391 1 143 . 1 1 15 15 GLU CA C 13 55.47 0.05 . 1 . . . . . . . . 4391 1 144 . 1 1 15 15 GLU CB C 13 27.92 0.05 . 1 . . . . . . . . 4391 1 145 . 1 1 15 15 GLU CG C 13 33.29 0.05 . 1 . . . . . . . . 4391 1 146 . 1 1 16 16 LEU H H 1 8.05 0.01 . 1 . . . . . . . . 4391 1 147 . 1 1 16 16 LEU HA H 1 4.96 0.01 . 1 . . . . . . . . 4391 1 148 . 1 1 16 16 LEU HB2 H 1 1.58 0.01 . 2 . . . . . . . . 4391 1 149 . 1 1 16 16 LEU HB3 H 1 1.36 0.01 . 2 . . . . . . . . 4391 1 150 . 1 1 16 16 LEU HG H 1 1.48 0.01 . 2 . . . . . . . . 4391 1 151 . 1 1 16 16 LEU HD11 H 1 0.72 0.01 . 2 . . . . . . . . 4391 1 152 . 1 1 16 16 LEU HD12 H 1 0.72 0.01 . 2 . . . . . . . . 4391 1 153 . 1 1 16 16 LEU HD13 H 1 0.72 0.01 . 2 . . . . . . . . 4391 1 154 . 1 1 16 16 LEU HD21 H 1 0.78 0.01 . 2 . . . . . . . . 4391 1 155 . 1 1 16 16 LEU HD22 H 1 0.78 0.01 . 2 . . . . . . . . 4391 1 156 . 1 1 16 16 LEU HD23 H 1 0.78 0.01 . 2 . . . . . . . . 4391 1 157 . 1 1 16 16 LEU CA C 13 53.91 0.05 . 1 . . . . . . . . 4391 1 158 . 1 1 16 16 LEU CB C 13 45.1 0.05 . 1 . . . . . . . . 4391 1 159 . 1 1 16 16 LEU CG C 13 27.01 0.05 . 1 . . . . . . . . 4391 1 160 . 1 1 16 16 LEU CD1 C 13 25.06 0.05 . 2 . . . . . . . . 4391 1 161 . 1 1 16 16 LEU CD2 C 13 24.74 0.05 . 2 . . . . . . . . 4391 1 162 . 1 1 16 16 LEU N N 15 123.42 0.05 . 1 . . . . . . . . 4391 1 163 . 1 1 17 17 LYS H H 1 8.81 0.01 . 1 . . . . . . . . 4391 1 164 . 1 1 17 17 LYS HA H 1 4.68 0.01 . 1 . . . . . . . . 4391 1 165 . 1 1 17 17 LYS HB2 H 1 1.71 0.01 . 2 . . . . . . . . 4391 1 166 . 1 1 17 17 LYS HB3 H 1 1.68 0.01 . 2 . . . . . . . . 4391 1 167 . 1 1 17 17 LYS HG2 H 1 1.38 0.01 . 2 . . . . . . . . 4391 1 168 . 1 1 17 17 LYS HD2 H 1 1.55 0.01 . 2 . . . . . . . . 4391 1 169 . 1 1 17 17 LYS HE2 H 1 3.09 0.01 . 2 . . . . . . . . 4391 1 170 . 1 1 17 17 LYS HZ1 H 1 7.22 0.01 . 1 . . . . . . . . 4391 1 171 . 1 1 17 17 LYS HZ2 H 1 7.22 0.01 . 1 . . . . . . . . 4391 1 172 . 1 1 17 17 LYS HZ3 H 1 7.22 0.01 . 1 . . . . . . . . 4391 1 173 . 1 1 17 17 LYS CA C 13 54.054 0.05 . 1 . . . . . . . . 4391 1 174 . 1 1 17 17 LYS CB C 13 37.13 0.05 . 1 . . . . . . . . 4391 1 175 . 1 1 17 17 LYS CG C 13 24.93 0.05 . 1 . . . . . . . . 4391 1 176 . 1 1 17 17 LYS CE C 13 42.26 0.05 . 1 . . . . . . . . 4391 1 177 . 1 1 17 17 LYS N N 15 124.44 0.05 . 1 . . . . . . . . 4391 1 178 . 1 1 18 18 VAL H H 1 8.49 0.01 . 1 . . . . . . . . 4391 1 179 . 1 1 18 18 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 4391 1 180 . 1 1 18 18 VAL HB H 1 2.01 0.01 . 1 . . . . . . . . 4391 1 181 . 1 1 18 18 VAL HG21 H 1 1.03 0.01 . 2 . . . . . . . . 4391 1 182 . 1 1 18 18 VAL HG22 H 1 1.03 0.01 . 2 . . . . . . . . 4391 1 183 . 1 1 18 18 VAL HG23 H 1 1.03 0.01 . 2 . . . . . . . . 4391 1 184 . 1 1 18 18 VAL CA C 13 62.65 0.05 . 1 . . . . . . . . 4391 1 185 . 1 1 18 18 VAL CB C 13 33.18 0.05 . 1 . . . . . . . . 4391 1 186 . 1 1 18 18 VAL CG1 C 13 21.08 0.05 . 2 . . . . . . . . 4391 1 187 . 1 1 18 18 VAL CG2 C 13 21.85 0.05 . 2 . . . . . . . . 4391 1 188 . 1 1 18 18 VAL N N 15 127.65 0.05 . 1 . . . . . . . . 4391 1 189 . 1 1 19 19 CYS H H 1 8.74 0.01 . 1 . . . . . . . . 4391 1 190 . 1 1 19 19 CYS HA H 1 4.75 0.01 . 1 . . . . . . . . 4391 1 191 . 1 1 19 19 CYS HB2 H 1 3.58 0.01 . 2 . . . . . . . . 4391 1 192 . 1 1 19 19 CYS HB3 H 1 2.78 0.01 . 2 . . . . . . . . 4391 1 193 . 1 1 19 19 CYS CA C 13 54.55 0.05 . 1 . . . . . . . . 4391 1 194 . 1 1 19 19 CYS CB C 13 38.29 0.05 . 1 . . . . . . . . 4391 1 195 . 1 1 19 19 CYS N N 15 114.68 0.05 . 1 . . . . . . . . 4391 1 196 . 1 1 20 20 ALA H H 1 8.05 0.01 . 1 . . . . . . . . 4391 1 197 . 1 1 20 20 ALA HA H 1 4.39 0.01 . 1 . . . . . . . . 4391 1 198 . 1 1 20 20 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 4391 1 199 . 1 1 20 20 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 4391 1 200 . 1 1 20 20 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 4391 1 201 . 1 1 20 20 ALA CA C 13 52.12 0.05 . 1 . . . . . . . . 4391 1 202 . 1 1 20 20 ALA CB C 13 19.3 0.05 . 1 . . . . . . . . 4391 1 203 . 1 1 20 20 ALA N N 15 123.42 0.05 . 1 . . . . . . . . 4391 1 204 . 1 1 21 21 SER H H 1 8.62 0.01 . 1 . . . . . . . . 4391 1 205 . 1 1 21 21 SER HA H 1 4.18 0.01 . 1 . . . . . . . . 4391 1 206 . 1 1 21 21 SER HB2 H 1 3.92 0.01 . 1 . . . . . . . . 4391 1 207 . 1 1 21 21 SER HB3 H 1 3.92 0.01 . 1 . . . . . . . . 4391 1 208 . 1 1 21 21 SER CA C 13 62.1 0.05 . 1 . . . . . . . . 4391 1 209 . 1 1 21 21 SER CB C 13 62.79 0.05 . 1 . . . . . . . . 4391 1 210 . 1 1 21 21 SER N N 15 110.79 0.05 . 1 . . . . . . . . 4391 1 211 . 1 1 22 22 GLY H H 1 8.78 0.01 . 1 . . . . . . . . 4391 1 212 . 1 1 22 22 GLY HA2 H 1 4.21 0.01 . 2 . . . . . . . . 4391 1 213 . 1 1 22 22 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 4391 1 214 . 1 1 22 22 GLY CA C 13 45.03 0.05 . 1 . . . . . . . . 4391 1 215 . 1 1 22 22 GLY N N 15 130.46 0.05 . 1 . . . . . . . . 4391 1 216 . 1 1 23 23 GLU H H 1 7.78 0.01 . 1 . . . . . . . . 4391 1 217 . 1 1 23 23 GLU HA H 1 4.32 0.01 . 1 . . . . . . . . 4391 1 218 . 1 1 23 23 GLU HB2 H 1 2.42 0.01 . 2 . . . . . . . . 4391 1 219 . 1 1 23 23 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 4391 1 220 . 1 1 23 23 GLU HG2 H 1 1.79 0.01 . 2 . . . . . . . . 4391 1 221 . 1 1 23 23 GLU CA C 13 56.12 0.05 . 1 . . . . . . . . 4391 1 222 . 1 1 23 23 GLU CB C 13 33.87 0.05 . 1 . . . . . . . . 4391 1 223 . 1 1 23 23 GLU CG C 13 31.71 0.05 . 1 . . . . . . . . 4391 1 224 . 1 1 23 23 GLU N N 15 111.96 0.05 . 1 . . . . . . . . 4391 1 225 . 1 1 24 24 LYS H H 1 7.76 0.01 . 1 . . . . . . . . 4391 1 226 . 1 1 24 24 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 4391 1 227 . 1 1 24 24 LYS HB2 H 1 1.52 0.01 . 2 . . . . . . . . 4391 1 228 . 1 1 24 24 LYS HB3 H 1 1.42 0.01 . 2 . . . . . . . . 4391 1 229 . 1 1 24 24 LYS HG2 H 1 1.04 0.01 . 2 . . . . . . . . 4391 1 230 . 1 1 24 24 LYS HD2 H 1 1.17 0.01 . 2 . . . . . . . . 4391 1 231 . 1 1 24 24 LYS HE2 H 1 2.98 0.01 . 2 . . . . . . . . 4391 1 232 . 1 1 24 24 LYS HZ1 H 1 7.56 0.01 . 1 . . . . . . . . 4391 1 233 . 1 1 24 24 LYS HZ2 H 1 7.56 0.01 . 1 . . . . . . . . 4391 1 234 . 1 1 24 24 LYS HZ3 H 1 7.56 0.01 . 1 . . . . . . . . 4391 1 235 . 1 1 24 24 LYS CA C 13 56.2 0.05 . 1 . . . . . . . . 4391 1 236 . 1 1 24 24 LYS CB C 13 33.72 0.05 . 1 . . . . . . . . 4391 1 237 . 1 1 24 24 LYS CG C 13 24.48 0.05 . 1 . . . . . . . . 4391 1 238 . 1 1 24 24 LYS CD C 13 24.51 0.05 . 1 . . . . . . . . 4391 1 239 . 1 1 24 24 LYS CE C 13 41.91 0.05 . 1 . . . . . . . . 4391 1 240 . 1 1 24 24 LYS N N 15 123.10 0.05 . 1 . . . . . . . . 4391 1 241 . 1 1 25 25 TYR H H 1 8.11 0.01 . 1 . . . . . . . . 4391 1 242 . 1 1 25 25 TYR HA H 1 5.23 0.01 . 1 . . . . . . . . 4391 1 243 . 1 1 25 25 TYR HB2 H 1 3.18 0.01 . 2 . . . . . . . . 4391 1 244 . 1 1 25 25 TYR HB3 H 1 2.64 0.01 . 2 . . . . . . . . 4391 1 245 . 1 1 25 25 TYR HD1 H 1 6.8 0.01 . 3 . . . . . . . . 4391 1 246 . 1 1 25 25 TYR HE1 H 1 6.65 0.01 . 3 . . . . . . . . 4391 1 247 . 1 1 25 25 TYR HH H 1 6.8 0.01 . 1 . . . . . . . . 4391 1 248 . 1 1 25 25 TYR CA C 13 57.21 0.05 . 1 . . . . . . . . 4391 1 249 . 1 1 25 25 TYR CB C 13 41.62 0.05 . 1 . . . . . . . . 4391 1 250 . 1 1 25 25 TYR N N 15 117.34 0.05 . 1 . . . . . . . . 4391 1 251 . 1 1 26 26 CYS H H 1 8.9 0.01 . 1 . . . . . . . . 4391 1 252 . 1 1 26 26 CYS HA H 1 6 0.01 . 1 . . . . . . . . 4391 1 253 . 1 1 26 26 CYS HB2 H 1 3.12 0.01 . 2 . . . . . . . . 4391 1 254 . 1 1 26 26 CYS HB3 H 1 2.98 0.01 . 2 . . . . . . . . 4391 1 255 . 1 1 26 26 CYS CA C 13 52.56 0.05 . 1 . . . . . . . . 4391 1 256 . 1 1 26 26 CYS CB C 13 38.72 0.05 . 1 . . . . . . . . 4391 1 257 . 1 1 26 26 CYS N N 15 118.54 0.05 . 1 . . . . . . . . 4391 1 258 . 1 1 27 27 PHE H H 1 9.01 0.01 . 1 . . . . . . . . 4391 1 259 . 1 1 27 27 PHE HA H 1 6.3 0.01 . 1 . . . . . . . . 4391 1 260 . 1 1 27 27 PHE HB2 H 1 3.08 0.01 . 2 . . . . . . . . 4391 1 261 . 1 1 27 27 PHE HB3 H 1 2.77 0.01 . 2 . . . . . . . . 4391 1 262 . 1 1 27 27 PHE HD1 H 1 6.82 0.01 . 3 . . . . . . . . 4391 1 263 . 1 1 27 27 PHE HE1 H 1 7.2 0.01 . 3 . . . . . . . . 4391 1 264 . 1 1 27 27 PHE HZ H 1 6.9 0.01 . 1 . . . . . . . . 4391 1 265 . 1 1 27 27 PHE CA C 13 55.81 0.05 . 1 . . . . . . . . 4391 1 266 . 1 1 27 27 PHE CB C 13 44.45 0.05 . 1 . . . . . . . . 4391 1 267 . 1 1 27 27 PHE N N 15 123.03 0.05 . 1 . . . . . . . . 4391 1 268 . 1 1 28 28 LYS H H 1 9.47 0.01 . 1 . . . . . . . . 4391 1 269 . 1 1 28 28 LYS HA H 1 5.18 0.01 . 1 . . . . . . . . 4391 1 270 . 1 1 28 28 LYS HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4391 1 271 . 1 1 28 28 LYS HB3 H 1 1.95 0.01 . 1 . . . . . . . . 4391 1 272 . 1 1 28 28 LYS HG2 H 1 1.38 0.01 . 2 . . . . . . . . 4391 1 273 . 1 1 28 28 LYS HG3 H 1 1.25 0.01 . 2 . . . . . . . . 4391 1 274 . 1 1 28 28 LYS HD2 H 1 1.78 0.01 . 2 . . . . . . . . 4391 1 275 . 1 1 28 28 LYS HD3 H 1 1.62 0.01 . 2 . . . . . . . . 4391 1 276 . 1 1 28 28 LYS HE2 H 1 2.88 0.01 . 2 . . . . . . . . 4391 1 277 . 1 1 28 28 LYS HZ1 H 1 7.59 0.01 . 1 . . . . . . . . 4391 1 278 . 1 1 28 28 LYS HZ2 H 1 7.59 0.01 . 1 . . . . . . . . 4391 1 279 . 1 1 28 28 LYS HZ3 H 1 7.59 0.01 . 1 . . . . . . . . 4391 1 280 . 1 1 28 28 LYS CA C 13 56.02 0.05 . 1 . . . . . . . . 4391 1 281 . 1 1 28 28 LYS CB C 13 36.64 0.05 . 1 . . . . . . . . 4391 1 282 . 1 1 28 28 LYS CG C 13 24.86 0.05 . 1 . . . . . . . . 4391 1 283 . 1 1 28 28 LYS CE C 13 41.75 0.05 . 1 . . . . . . . . 4391 1 284 . 1 1 28 28 LYS N N 15 128.82 0.05 . 1 . . . . . . . . 4391 1 285 . 1 1 29 29 GLU H H 1 9.9 0.01 . 1 . . . . . . . . 4391 1 286 . 1 1 29 29 GLU HA H 1 5.18 0.01 . 1 . . . . . . . . 4391 1 287 . 1 1 29 29 GLU HB2 H 1 2.12 0.01 . 2 . . . . . . . . 4391 1 288 . 1 1 29 29 GLU HB3 H 1 1.88 0.01 . 2 . . . . . . . . 4391 1 289 . 1 1 29 29 GLU HG2 H 1 2.34 0.01 . 2 . . . . . . . . 4391 1 290 . 1 1 29 29 GLU CA C 13 54.01 0.05 . 1 . . . . . . . . 4391 1 291 . 1 1 29 29 GLU CB C 13 32.42 0.05 . 1 . . . . . . . . 4391 1 292 . 1 1 29 29 GLU CG C 13 33.53 0.05 . 1 . . . . . . . . 4391 1 293 . 1 1 29 29 GLU N N 15 131.11 0.05 . 1 . . . . . . . . 4391 1 294 . 1 1 30 30 SER H H 1 8.92 0.01 . 1 . . . . . . . . 4391 1 295 . 1 1 30 30 SER HA H 1 5.63 0.01 . 1 . . . . . . . . 4391 1 296 . 1 1 30 30 SER HB2 H 1 3.73 0.01 . 2 . . . . . . . . 4391 1 297 . 1 1 30 30 SER HB3 H 1 3.77 0.01 . 2 . . . . . . . . 4391 1 298 . 1 1 30 30 SER CA C 13 56.53 0.05 . 1 . . . . . . . . 4391 1 299 . 1 1 30 30 SER CB C 13 65.55 0.05 . 1 . . . . . . . . 4391 1 300 . 1 1 30 30 SER N N 15 133.10 0.05 . 1 . . . . . . . . 4391 1 301 . 1 1 31 31 TRP H H 1 9.26 0.01 . 1 . . . . . . . . 4391 1 302 . 1 1 31 31 TRP HA H 1 5.12 0.01 . 1 . . . . . . . . 4391 1 303 . 1 1 31 31 TRP HB2 H 1 3.39 0.01 . 2 . . . . . . . . 4391 1 304 . 1 1 31 31 TRP HB3 H 1 3.24 0.01 . 2 . . . . . . . . 4391 1 305 . 1 1 31 31 TRP HD1 H 1 7.17 0.01 . 1 . . . . . . . . 4391 1 306 . 1 1 31 31 TRP HE1 H 1 9.93 0.01 . 1 . . . . . . . . 4391 1 307 . 1 1 31 31 TRP HE3 H 1 7.33 0.01 . 2 . . . . . . . . 4391 1 308 . 1 1 31 31 TRP HZ2 H 1 7.37 0.01 . 1 . . . . . . . . 4391 1 309 . 1 1 31 31 TRP HZ3 H 1 6.93 0.01 . 2 . . . . . . . . 4391 1 310 . 1 1 31 31 TRP HH2 H 1 7.11 0.01 . 1 . . . . . . . . 4391 1 311 . 1 1 31 31 TRP CA C 13 57.01 0.05 . 1 . . . . . . . . 4391 1 312 . 1 1 31 31 TRP CB C 13 31.76 0.05 . 1 . . . . . . . . 4391 1 313 . 1 1 31 31 TRP N N 15 124.95 0.05 . 1 . . . . . . . . 4391 1 314 . 1 1 31 31 TRP NE1 N 15 132.18 0.05 . 1 . . . . . . . . 4391 1 315 . 1 1 32 32 ARG H H 1 8.83 0.01 . 1 . . . . . . . . 4391 1 316 . 1 1 32 32 ARG HA H 1 4.55 0.01 . 1 . . . . . . . . 4391 1 317 . 1 1 32 32 ARG HB2 H 1 1.94 0.01 . 2 . . . . . . . . 4391 1 318 . 1 1 32 32 ARG HB3 H 1 1.88 0.01 . 2 . . . . . . . . 4391 1 319 . 1 1 32 32 ARG HG2 H 1 1.75 0.01 . 2 . . . . . . . . 4391 1 320 . 1 1 32 32 ARG HG3 H 1 1.68 0.01 . 2 . . . . . . . . 4391 1 321 . 1 1 32 32 ARG HD2 H 1 3.22 0.01 . 2 . . . . . . . . 4391 1 322 . 1 1 32 32 ARG HE H 1 7.16 0.01 . 1 . . . . . . . . 4391 1 323 . 1 1 32 32 ARG HH11 H 1 7.1 0.01 . 4 . . . . . . . . 4391 1 324 . 1 1 32 32 ARG CA C 13 59.09 0.05 . 1 . . . . . . . . 4391 1 325 . 1 1 32 32 ARG CB C 13 30.68 0.05 . 1 . . . . . . . . 4391 1 326 . 1 1 32 32 ARG CG C 13 29.35 0.05 . 1 . . . . . . . . 4391 1 327 . 1 1 32 32 ARG CD C 13 43.37 0.05 . 1 . . . . . . . . 4391 1 328 . 1 1 32 32 ARG N N 15 130.24 0.05 . 1 . . . . . . . . 4391 1 329 . 1 1 32 32 ARG NE N 15 114.98 0.05 . 1 . . . . . . . . 4391 1 330 . 1 1 33 33 GLU H H 1 8.3 0.01 . 1 . . . . . . . . 4391 1 331 . 1 1 33 33 GLU HA H 1 4.76 0.01 . 1 . . . . . . . . 4391 1 332 . 1 1 33 33 GLU HB2 H 1 2.29 0.01 . 2 . . . . . . . . 4391 1 333 . 1 1 33 33 GLU HB3 H 1 1.98 0.01 . 2 . . . . . . . . 4391 1 334 . 1 1 33 33 GLU HG2 H 1 2.43 0.01 . 2 . . . . . . . . 4391 1 335 . 1 1 33 33 GLU CA C 13 54.10 0.05 . 1 . . . . . . . . 4391 1 336 . 1 1 33 33 GLU CB C 13 30.17 0.05 . 1 . . . . . . . . 4391 1 337 . 1 1 33 33 GLU CG C 13 32.49 0.05 . 1 . . . . . . . . 4391 1 338 . 1 1 33 33 GLU N N 15 126.47 0.05 . 1 . . . . . . . . 4391 1 339 . 1 1 34 34 ALA H H 1 8.72 0.01 . 1 . . . . . . . . 4391 1 340 . 1 1 34 34 ALA HA H 1 4.18 0.01 . 2 . . . . . . . . 4391 1 341 . 1 1 34 34 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 4391 1 342 . 1 1 34 34 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 4391 1 343 . 1 1 34 34 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4391 1 344 . 1 1 34 34 ALA CA C 13 53.95 0.05 . 1 . . . . . . . . 4391 1 345 . 1 1 34 34 ALA CB C 13 18.21 0.05 . 1 . . . . . . . . 4391 1 346 . 1 1 34 34 ALA N N 15 127.71 0.05 . 1 . . . . . . . . 4391 1 347 . 1 1 35 35 ARG H H 1 8.12 0.01 . 1 . . . . . . . . 4391 1 348 . 1 1 35 35 ARG HA H 1 4.46 0.01 . 1 . . . . . . . . 4391 1 349 . 1 1 35 35 ARG HB2 H 1 2.03 0.01 . 2 . . . . . . . . 4391 1 350 . 1 1 35 35 ARG HB3 H 1 1.8 0.01 . 2 . . . . . . . . 4391 1 351 . 1 1 35 35 ARG HG2 H 1 1.65 0.01 . 2 . . . . . . . . 4391 1 352 . 1 1 35 35 ARG HD2 H 1 3.25 0.01 . 2 . . . . . . . . 4391 1 353 . 1 1 35 35 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . 4391 1 354 . 1 1 35 35 ARG CA C 13 55.67 0.05 . 1 . . . . . . . . 4391 1 355 . 1 1 35 35 ARG CB C 13 30.39 0.05 . 1 . . . . . . . . 4391 1 356 . 1 1 35 35 ARG CG C 13 28.95 0.05 . 1 . . . . . . . . 4391 1 357 . 1 1 35 35 ARG CD C 13 43.37 0.05 . 1 . . . . . . . . 4391 1 358 . 1 1 35 35 ARG N N 15 114.73 0.05 . 1 . . . . . . . . 4391 1 359 . 1 1 35 35 ARG NE N 15 114.98 0.05 . 1 . . . . . . . . 4391 1 360 . 1 1 36 36 GLY H H 1 7.82 0.01 . 1 . . . . . . . . 4391 1 361 . 1 1 36 36 GLY HA2 H 1 4.25 0.01 . 2 . . . . . . . . 4391 1 362 . 1 1 36 36 GLY HA3 H 1 4.04 0.01 . 2 . . . . . . . . 4391 1 363 . 1 1 36 36 GLY CA C 13 45.03 0.05 . 1 . . . . . . . . 4391 1 364 . 1 1 36 36 GLY N N 15 123.10 0.05 . 1 . . . . . . . . 4391 1 365 . 1 1 37 37 THR H H 1 8.39 0.01 . 1 . . . . . . . . 4391 1 366 . 1 1 37 37 THR HA H 1 4.96 0.01 . 1 . . . . . . . . 4391 1 367 . 1 1 37 37 THR HB H 1 4.05 0.01 . 1 . . . . . . . . 4391 1 368 . 1 1 37 37 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . 4391 1 369 . 1 1 37 37 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . 4391 1 370 . 1 1 37 37 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . 4391 1 371 . 1 1 37 37 THR CA C 13 57.59 0.05 . 1 . . . . . . . . 4391 1 372 . 1 1 37 37 THR CB C 13 71.27 0.05 . 1 . . . . . . . . 4391 1 373 . 1 1 37 37 THR CG2 C 13 21.89 0.05 . 1 . . . . . . . . 4391 1 374 . 1 1 37 37 THR N N 15 118.10 0.05 . 1 . . . . . . . . 4391 1 375 . 1 1 38 38 ARG H H 1 8.88 0.01 . 1 . . . . . . . . 4391 1 376 . 1 1 38 38 ARG HA H 1 4.63 0.01 . 1 . . . . . . . . 4391 1 377 . 1 1 38 38 ARG HB2 H 1 1.43 0.01 . 2 . . . . . . . . 4391 1 378 . 1 1 38 38 ARG HB3 H 1 1.63 0.01 . 2 . . . . . . . . 4391 1 379 . 1 1 38 38 ARG HG2 H 1 1.56 0.01 . 2 . . . . . . . . 4391 1 380 . 1 1 38 38 ARG HG3 H 1 0.98 0.01 . 2 . . . . . . . . 4391 1 381 . 1 1 38 38 ARG HD2 H 1 3 0.01 . 2 . . . . . . . . 4391 1 382 . 1 1 38 38 ARG HD3 H 1 2.93 0.01 . 2 . . . . . . . . 4391 1 383 . 1 1 38 38 ARG HE H 1 6.83 0.01 . 1 . . . . . . . . 4391 1 384 . 1 1 38 38 ARG CA C 13 54.54 0.05 . 1 . . . . . . . . 4391 1 385 . 1 1 38 38 ARG CB C 13 32.27 0.05 . 1 . . . . . . . . 4391 1 386 . 1 1 38 38 ARG CG C 13 29.01 0.05 . 1 . . . . . . . . 4391 1 387 . 1 1 38 38 ARG CD C 13 43.12 0.05 . 1 . . . . . . . . 4391 1 388 . 1 1 38 38 ARG N N 15 125.87 0.05 . 1 . . . . . . . . 4391 1 389 . 1 1 38 38 ARG NE N 15 114.188 0.05 . 1 . . . . . . . . 4391 1 390 . 1 1 39 39 ILE H H 1 8.46 0.01 . 1 . . . . . . . . 4391 1 391 . 1 1 39 39 ILE HA H 1 5.33 0.01 . 1 . . . . . . . . 4391 1 392 . 1 1 39 39 ILE HB H 1 1.58 0.01 . 1 . . . . . . . . 4391 1 393 . 1 1 39 39 ILE HG12 H 1 1.07 0.01 . 2 . . . . . . . . 4391 1 394 . 1 1 39 39 ILE HG13 H 1 0.81 0.01 . 2 . . . . . . . . 4391 1 395 . 1 1 39 39 ILE HG21 H 1 0.18 0.01 . 1 . . . . . . . . 4391 1 396 . 1 1 39 39 ILE HG22 H 1 0.18 0.01 . 1 . . . . . . . . 4391 1 397 . 1 1 39 39 ILE HG23 H 1 0.18 0.01 . 1 . . . . . . . . 4391 1 398 . 1 1 39 39 ILE HD11 H 1 -0.15 0.01 . 1 . . . . . . . . 4391 1 399 . 1 1 39 39 ILE HD12 H 1 -0.15 0.01 . 1 . . . . . . . . 4391 1 400 . 1 1 39 39 ILE HD13 H 1 -0.15 0.01 . 1 . . . . . . . . 4391 1 401 . 1 1 39 39 ILE CA C 13 59.82 0.05 . 1 . . . . . . . . 4391 1 402 . 1 1 39 39 ILE CB C 13 41.41 0.05 . 1 . . . . . . . . 4391 1 403 . 1 1 39 39 ILE CG2 C 13 18.66 0.05 . 1 . . . . . . . . 4391 1 404 . 1 1 39 39 ILE CD1 C 13 18.30 0.05 . 1 . . . . . . . . 4391 1 405 . 1 1 39 39 ILE N N 15 127.76 0.05 . 1 . . . . . . . . 4391 1 406 . 1 1 40 40 GLU H H 1 9.16 0.01 . 1 . . . . . . . . 4391 1 407 . 1 1 40 40 GLU HA H 1 4.92 0.01 . 1 . . . . . . . . 4391 1 408 . 1 1 40 40 GLU HB2 H 1 2.41 0.01 . 2 . . . . . . . . 4391 1 409 . 1 1 40 40 GLU HB3 H 1 2.28 0.01 . 2 . . . . . . . . 4391 1 410 . 1 1 40 40 GLU HG2 H 1 2.7 0.01 . 2 . . . . . . . . 4391 1 411 . 1 1 40 40 GLU HG3 H 1 2.58 0.01 . 2 . . . . . . . . 4391 1 412 . 1 1 40 40 GLU CA C 13 54.69 0.05 . 1 . . . . . . . . 4391 1 413 . 1 1 40 40 GLU CB C 13 32.85 0.05 . 1 . . . . . . . . 4391 1 414 . 1 1 40 40 GLU CG C 13 33.65 0.05 . 1 . . . . . . . . 4391 1 415 . 1 1 40 40 GLU N N 15 127.28 0.05 . 1 . . . . . . . . 4391 1 416 . 1 1 41 41 ARG H H 1 8.81 0.01 . 1 . . . . . . . . 4391 1 417 . 1 1 41 41 ARG HA H 1 4.89 0.01 . 1 . . . . . . . . 4391 1 418 . 1 1 41 41 ARG HB2 H 1 1.72 0.01 . 2 . . . . . . . . 4391 1 419 . 1 1 41 41 ARG HB3 H 1 1.62 0.01 . 2 . . . . . . . . 4391 1 420 . 1 1 41 41 ARG HG2 H 1 1.31 0.01 . 2 . . . . . . . . 4391 1 421 . 1 1 41 41 ARG HG3 H 1 1.25 0.01 . 2 . . . . . . . . 4391 1 422 . 1 1 41 41 ARG HD2 H 1 3.03 0.01 . 2 . . . . . . . . 4391 1 423 . 1 1 41 41 ARG HE H 1 7.67 0.01 . 1 . . . . . . . . 4391 1 424 . 1 1 41 41 ARG CA C 13 54.30 0.05 . 1 . . . . . . . . 4391 1 425 . 1 1 41 41 ARG CB C 13 37.13 0.05 . 1 . . . . . . . . 4391 1 426 . 1 1 41 41 ARG CG C 13 26.17 0.05 . 1 . . . . . . . . 4391 1 427 . 1 1 41 41 ARG CD C 13 42.11 0.05 . 1 . . . . . . . . 4391 1 428 . 1 1 41 41 ARG N N 15 126.55 0.05 . 1 . . . . . . . . 4391 1 429 . 1 1 42 42 GLY H H 1 6.4 0.01 . 1 . . . . . . . . 4391 1 430 . 1 1 42 42 GLY HA2 H 1 4.03 0.01 . 1 . . . . . . . . 4391 1 431 . 1 1 42 42 GLY HA3 H 1 3.92 0.01 . 1 . . . . . . . . 4391 1 432 . 1 1 42 42 GLY CA C 13 46.33 0.05 . 1 . . . . . . . . 4391 1 433 . 1 1 42 42 GLY N N 15 134.10 0.05 . 1 . . . . . . . . 4391 1 434 . 1 1 43 43 CYS H H 1 8.38 0.01 . 1 . . . . . . . . 4391 1 435 . 1 1 43 43 CYS HA H 1 5.81 0.01 . 1 . . . . . . . . 4391 1 436 . 1 1 43 43 CYS HB2 H 1 3.31 0.01 . 2 . . . . . . . . 4391 1 437 . 1 1 43 43 CYS HB3 H 1 2.91 0.01 . 2 . . . . . . . . 4391 1 438 . 1 1 43 43 CYS CA C 13 56.27 0.05 . 1 . . . . . . . . 4391 1 439 . 1 1 43 43 CYS CB C 13 47.86 0.05 . 1 . . . . . . . . 4391 1 440 . 1 1 43 43 CYS N N 15 118.71 0.05 . 1 . . . . . . . . 4391 1 441 . 1 1 44 44 ALA H H 1 9.54 0.01 . 1 . . . . . . . . 4391 1 442 . 1 1 44 44 ALA HA H 1 4.8 0.01 . 1 . . . . . . . . 4391 1 443 . 1 1 44 44 ALA HB1 H 1 1.56 0.01 . 1 . . . . . . . . 4391 1 444 . 1 1 44 44 ALA HB2 H 1 1.56 0.01 . 1 . . . . . . . . 4391 1 445 . 1 1 44 44 ALA HB3 H 1 1.56 0.01 . 1 . . . . . . . . 4391 1 446 . 1 1 44 44 ALA CA C 13 52.39 0.05 . 1 . . . . . . . . 4391 1 447 . 1 1 44 44 ALA CB C 13 23.5 0.05 . 1 . . . . . . . . 4391 1 448 . 1 1 44 44 ALA N N 15 125.39 0.05 . 1 . . . . . . . . 4391 1 449 . 1 1 45 45 ALA H H 1 9.09 0.01 . 1 . . . . . . . . 4391 1 450 . 1 1 45 45 ALA HA H 1 4.8 0.01 . 1 . . . . . . . . 4391 1 451 . 1 1 45 45 ALA HB1 H 1 1.62 0.01 . 1 . . . . . . . . 4391 1 452 . 1 1 45 45 ALA HB2 H 1 1.62 0.01 . 1 . . . . . . . . 4391 1 453 . 1 1 45 45 ALA HB3 H 1 1.62 0.01 . 1 . . . . . . . . 4391 1 454 . 1 1 45 45 ALA CA C 13 54.64 0.05 . 1 . . . . . . . . 4391 1 455 . 1 1 45 45 ALA CB C 13 19.66 0.05 . 1 . . . . . . . . 4391 1 456 . 1 1 45 45 ALA N N 15 127.41 0.05 . 1 . . . . . . . . 4391 1 457 . 1 1 46 46 THR H H 1 7.5 0.01 . 1 . . . . . . . . 4391 1 458 . 1 1 46 46 THR HA H 1 4.4 0.01 . 1 . . . . . . . . 4391 1 459 . 1 1 46 46 THR HB H 1 3.96 0.01 . 1 . . . . . . . . 4391 1 460 . 1 1 46 46 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 4391 1 461 . 1 1 46 46 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 4391 1 462 . 1 1 46 46 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 4391 1 463 . 1 1 46 46 THR CA C 13 59.55 0.05 . 1 . . . . . . . . 4391 1 464 . 1 1 46 46 THR CB C 13 71.2 0.05 . 1 . . . . . . . . 4391 1 465 . 1 1 46 46 THR CG2 C 13 21.47 0.05 . 1 . . . . . . . . 4391 1 466 . 1 1 46 46 THR N N 15 114.22 0.05 . 1 . . . . . . . . 4391 1 467 . 1 1 47 47 CYS H H 1 8.44 0.01 . 1 . . . . . . . . 4391 1 468 . 1 1 47 47 CYS HA H 1 4.29 0.01 . 1 . . . . . . . . 4391 1 469 . 1 1 47 47 CYS HB2 H 1 2.75 0.01 . 2 . . . . . . . . 4391 1 470 . 1 1 47 47 CYS HB3 H 1 2.24 0.01 . 2 . . . . . . . . 4391 1 471 . 1 1 47 47 CYS CA C 13 53.01 0.05 . 1 . . . . . . . . 4391 1 472 . 1 1 47 47 CYS CB C 13 38.8 0.05 . 1 . . . . . . . . 4391 1 473 . 1 1 47 47 CYS N N 15 126.58 0.05 . 1 . . . . . . . . 4391 1 474 . 1 1 48 48 PRO HA H 1 4.17 0.01 . 1 . . . . . . . . 4391 1 475 . 1 1 48 48 PRO HB2 H 1 1.98 0.01 . 2 . . . . . . . . 4391 1 476 . 1 1 48 48 PRO HB3 H 1 1.52 0.01 . 2 . . . . . . . . 4391 1 477 . 1 1 48 48 PRO HG2 H 1 1.23 0.01 . 2 . . . . . . . . 4391 1 478 . 1 1 48 48 PRO HG3 H 1 1.12 0.01 . 2 . . . . . . . . 4391 1 479 . 1 1 48 48 PRO HD2 H 1 3.48 0.01 . 2 . . . . . . . . 4391 1 480 . 1 1 48 48 PRO HD3 H 1 3.08 0.01 . 2 . . . . . . . . 4391 1 481 . 1 1 48 48 PRO CA C 13 60.4 0.05 . 1 . . . . . . . . 4391 1 482 . 1 1 48 48 PRO CB C 13 31.77 0.05 . 1 . . . . . . . . 4391 1 483 . 1 1 48 48 PRO CG C 13 26.7 0.05 . 1 . . . . . . . . 4391 1 484 . 1 1 48 48 PRO CD C 13 50.41 0.05 . 1 . . . . . . . . 4391 1 485 . 1 1 49 49 LYS H H 1 8.07 0.01 . 1 . . . . . . . . 4391 1 486 . 1 1 49 49 LYS HA H 1 4.22 0.01 . 1 . . . . . . . . 4391 1 487 . 1 1 49 49 LYS HB2 H 1 1.78 0.01 . 2 . . . . . . . . 4391 1 488 . 1 1 49 49 LYS HB3 H 1 1.65 0.01 . 2 . . . . . . . . 4391 1 489 . 1 1 49 49 LYS HG2 H 1 1.38 0.01 . 2 . . . . . . . . 4391 1 490 . 1 1 49 49 LYS HG3 H 1 1.45 0.01 . 2 . . . . . . . . 4391 1 491 . 1 1 49 49 LYS HD2 H 1 1.22 0.01 . 2 . . . . . . . . 4391 1 492 . 1 1 49 49 LYS HE2 H 1 2.98 0.01 . 2 . . . . . . . . 4391 1 493 . 1 1 49 49 LYS HZ1 H 1 7.8 0.01 . 1 . . . . . . . . 4391 1 494 . 1 1 49 49 LYS HZ2 H 1 7.8 0.01 . 1 . . . . . . . . 4391 1 495 . 1 1 49 49 LYS HZ3 H 1 7.8 0.01 . 1 . . . . . . . . 4391 1 496 . 1 1 49 49 LYS CA C 13 55.70 0.05 . 1 . . . . . . . . 4391 1 497 . 1 1 49 49 LYS CB C 13 29.81 0.05 . 1 . . . . . . . . 4391 1 498 . 1 1 49 49 LYS CG C 13 24.78 0.05 . 1 . . . . . . . . 4391 1 499 . 1 1 49 49 LYS CE C 13 41.98 0.05 . 1 . . . . . . . . 4391 1 500 . 1 1 50 50 GLY H H 1 8.36 0.01 . 1 . . . . . . . . 4391 1 501 . 1 1 50 50 GLY HA2 H 1 4.03 0.01 . 2 . . . . . . . . 4391 1 502 . 1 1 50 50 GLY HA3 H 1 3.76 0.01 . 2 . . . . . . . . 4391 1 503 . 1 1 50 50 GLY CA C 13 44.96 0.05 . 1 . . . . . . . . 4391 1 504 . 1 1 50 50 GLY N N 15 121.28 0.05 . 1 . . . . . . . . 4391 1 505 . 1 1 51 51 SER H H 1 8.44 0.01 . 1 . . . . . . . . 4391 1 506 . 1 1 51 51 SER HA H 1 4.63 0.01 . 1 . . . . . . . . 4391 1 507 . 1 1 51 51 SER HB2 H 1 3.98 0.01 . 2 . . . . . . . . 4391 1 508 . 1 1 51 51 SER HB3 H 1 3.81 0.01 . 2 . . . . . . . . 4391 1 509 . 1 1 51 51 SER CA C 13 55.06 0.05 . 1 . . . . . . . . 4391 1 510 . 1 1 51 51 SER CB C 13 64.24 0.05 . 1 . . . . . . . . 4391 1 511 . 1 1 51 51 SER N N 15 122.45 0.05 . 1 . . . . . . . . 4391 1 512 . 1 1 52 52 VAL H H 1 7.83 0.01 . 1 . . . . . . . . 4391 1 513 . 1 1 52 52 VAL HA H 1 4.17 0.01 . 1 . . . . . . . . 4391 1 514 . 1 1 52 52 VAL HB H 1 2.03 0.01 . 1 . . . . . . . . 4391 1 515 . 1 1 52 52 VAL HG11 H 1 0.88 0.01 . 2 . . . . . . . . 4391 1 516 . 1 1 52 52 VAL HG12 H 1 0.88 0.01 . 2 . . . . . . . . 4391 1 517 . 1 1 52 52 VAL HG13 H 1 0.88 0.01 . 2 . . . . . . . . 4391 1 518 . 1 1 52 52 VAL HG21 H 1 0.79 0.01 . 2 . . . . . . . . 4391 1 519 . 1 1 52 52 VAL HG22 H 1 0.79 0.01 . 2 . . . . . . . . 4391 1 520 . 1 1 52 52 VAL HG23 H 1 0.79 0.01 . 2 . . . . . . . . 4391 1 521 . 1 1 52 52 VAL CA C 13 62.97 0.05 . 1 . . . . . . . . 4391 1 522 . 1 1 52 52 VAL CB C 13 40.75 0.05 . 1 . . . . . . . . 4391 1 523 . 1 1 52 52 VAL CG1 C 13 20.11 0.05 . 2 . . . . . . . . 4391 1 524 . 1 1 52 52 VAL CG2 C 13 20.94 0.05 . 2 . . . . . . . . 4391 1 525 . 1 1 52 52 VAL N N 15 122.51 0.05 . 1 . . . . . . . . 4391 1 526 . 1 1 53 53 TYR H H 1 8.35 0.01 . 1 . . . . . . . . 4391 1 527 . 1 1 53 53 TYR HA H 1 4.49 0.01 . 1 . . . . . . . . 4391 1 528 . 1 1 53 53 TYR HB2 H 1 3.14 0.01 . 2 . . . . . . . . 4391 1 529 . 1 1 53 53 TYR HB3 H 1 3.04 0.01 . 2 . . . . . . . . 4391 1 530 . 1 1 53 53 TYR HD1 H 1 7.19 0.01 . 3 . . . . . . . . 4391 1 531 . 1 1 53 53 TYR HE1 H 1 7.32 0.01 . 3 . . . . . . . . 4391 1 532 . 1 1 53 53 TYR CA C 13 59.03 0.05 . 1 . . . . . . . . 4391 1 533 . 1 1 53 53 TYR CB C 13 38 0.05 . 1 . . . . . . . . 4391 1 534 . 1 1 53 53 TYR N N 15 115.13 0.05 . 1 . . . . . . . . 4391 1 535 . 1 1 54 54 GLY H H 1 8.13 0.01 . 1 . . . . . . . . 4391 1 536 . 1 1 54 54 GLY HA2 H 1 4.08 0.01 . 2 . . . . . . . . 4391 1 537 . 1 1 54 54 GLY HA3 H 1 3.61 0.01 . 2 . . . . . . . . 4391 1 538 . 1 1 54 54 GLY CA C 13 45.68 0.05 . 1 . . . . . . . . 4391 1 539 . 1 1 54 54 GLY N N 15 117.34 0.05 . 1 . . . . . . . . 4391 1 540 . 1 1 55 55 LEU H H 1 7.48 0.01 . 1 . . . . . . . . 4391 1 541 . 1 1 55 55 LEU HA H 1 4.75 0.01 . 1 . . . . . . . . 4391 1 542 . 1 1 55 55 LEU HB2 H 1 1.02 0.01 . 2 . . . . . . . . 4391 1 543 . 1 1 55 55 LEU HB3 H 1 1.58 0.01 . 2 . . . . . . . . 4391 1 544 . 1 1 55 55 LEU HG H 1 0.69 0.01 . 1 . . . . . . . . 4391 1 545 . 1 1 55 55 LEU HD11 H 1 0.11 0.01 . 2 . . . . . . . . 4391 1 546 . 1 1 55 55 LEU HD12 H 1 0.11 0.01 . 2 . . . . . . . . 4391 1 547 . 1 1 55 55 LEU HD13 H 1 0.11 0.01 . 2 . . . . . . . . 4391 1 548 . 1 1 55 55 LEU HD21 H 1 0.58 0.01 . 2 . . . . . . . . 4391 1 549 . 1 1 55 55 LEU HD22 H 1 0.58 0.01 . 2 . . . . . . . . 4391 1 550 . 1 1 55 55 LEU HD23 H 1 0.58 0.01 . 2 . . . . . . . . 4391 1 551 . 1 1 55 55 LEU CA C 13 53.77 0.05 . 1 . . . . . . . . 4391 1 552 . 1 1 55 55 LEU CB C 13 43.51 0.05 . 1 . . . . . . . . 4391 1 553 . 1 1 55 55 LEU CG C 13 29.81 0.05 . 1 . . . . . . . . 4391 1 554 . 1 1 55 55 LEU CD1 C 13 22.63 0.05 . 2 . . . . . . . . 4391 1 555 . 1 1 55 55 LEU CD2 C 13 25.3 0.05 . 2 . . . . . . . . 4391 1 556 . 1 1 55 55 LEU N N 15 111.89 0.05 . 1 . . . . . . . . 4391 1 557 . 1 1 56 56 TYR H H 1 8.75 0.01 . 1 . . . . . . . . 4391 1 558 . 1 1 56 56 TYR HA H 1 4.74 0.01 . 1 . . . . . . . . 4391 1 559 . 1 1 56 56 TYR HB2 H 1 3.04 0.01 . 2 . . . . . . . . 4391 1 560 . 1 1 56 56 TYR HB3 H 1 2.98 0.01 . 2 . . . . . . . . 4391 1 561 . 1 1 56 56 TYR HD1 H 1 7.12 0.01 . 3 . . . . . . . . 4391 1 562 . 1 1 56 56 TYR HE1 H 1 6.84 0.01 . 3 . . . . . . . . 4391 1 563 . 1 1 56 56 TYR CA C 13 57.04 0.05 . 1 . . . . . . . . 4391 1 564 . 1 1 56 56 TYR CB C 13 39.96 0.05 . 1 . . . . . . . . 4391 1 565 . 1 1 56 56 TYR N N 15 125.99 0.05 . 1 . . . . . . . . 4391 1 566 . 1 1 57 57 VAL H H 1 8.3 0.01 . 1 . . . . . . . . 4391 1 567 . 1 1 57 57 VAL HA H 1 4.55 0.01 . 1 . . . . . . . . 4391 1 568 . 1 1 57 57 VAL HB H 1 1.78 0.01 . 1 . . . . . . . . 4391 1 569 . 1 1 57 57 VAL HG11 H 1 0.79 0.01 . 2 . . . . . . . . 4391 1 570 . 1 1 57 57 VAL HG12 H 1 0.79 0.01 . 2 . . . . . . . . 4391 1 571 . 1 1 57 57 VAL HG13 H 1 0.79 0.01 . 2 . . . . . . . . 4391 1 572 . 1 1 57 57 VAL HG21 H 1 0.65 0.01 . 2 . . . . . . . . 4391 1 573 . 1 1 57 57 VAL HG22 H 1 0.65 0.01 . 2 . . . . . . . . 4391 1 574 . 1 1 57 57 VAL HG23 H 1 0.65 0.01 . 2 . . . . . . . . 4391 1 575 . 1 1 57 57 VAL CA C 13 61.55 0.05 . 1 . . . . . . . . 4391 1 576 . 1 1 57 57 VAL CB C 13 35.03 0.05 . 1 . . . . . . . . 4391 1 577 . 1 1 57 57 VAL CG1 C 13 20.89 0.05 . 2 . . . . . . . . 4391 1 578 . 1 1 57 57 VAL CG2 C 13 21.46 0.05 . 2 . . . . . . . . 4391 1 579 . 1 1 57 57 VAL N N 15 127.88 0.05 . 1 . . . . . . . . 4391 1 580 . 1 1 58 58 LEU H H 1 8.93 0.01 . 1 . . . . . . . . 4391 1 581 . 1 1 58 58 LEU HA H 1 4.7 0.01 . 1 . . . . . . . . 4391 1 582 . 1 1 58 58 LEU HB2 H 1 1.86 0.01 . 2 . . . . . . . . 4391 1 583 . 1 1 58 58 LEU HB3 H 1 1.74 0.01 . 2 . . . . . . . . 4391 1 584 . 1 1 58 58 LEU HG H 1 1.5 0.01 . 1 . . . . . . . . 4391 1 585 . 1 1 58 58 LEU HD11 H 1 1.02 0.01 . 2 . . . . . . . . 4391 1 586 . 1 1 58 58 LEU HD12 H 1 1.02 0.01 . 2 . . . . . . . . 4391 1 587 . 1 1 58 58 LEU HD13 H 1 1.02 0.01 . 2 . . . . . . . . 4391 1 588 . 1 1 58 58 LEU HD21 H 1 0.98 0.01 . 2 . . . . . . . . 4391 1 589 . 1 1 58 58 LEU HD22 H 1 0.98 0.01 . 2 . . . . . . . . 4391 1 590 . 1 1 58 58 LEU HD23 H 1 0.98 0.01 . 2 . . . . . . . . 4391 1 591 . 1 1 58 58 LEU CA C 13 52.94 0.05 . 1 . . . . . . . . 4391 1 592 . 1 1 58 58 LEU CB C 13 44.81 0.05 . 1 . . . . . . . . 4391 1 593 . 1 1 58 58 LEU CG C 13 27.91 0.05 . 1 . . . . . . . . 4391 1 594 . 1 1 58 58 LEU CD1 C 13 24.43 0.05 . 2 . . . . . . . . 4391 1 595 . 1 1 58 58 LEU CD2 C 13 25.82 0.05 . 2 . . . . . . . . 4391 1 596 . 1 1 58 58 LEU N N 15 133.10 0.05 . 1 . . . . . . . . 4391 1 597 . 1 1 59 59 CYS H H 1 9.08 0.01 . 1 . . . . . . . . 4391 1 598 . 1 1 59 59 CYS HA H 1 5.49 0.01 . 1 . . . . . . . . 4391 1 599 . 1 1 59 59 CYS HB2 H 1 3.38 0.01 . 2 . . . . . . . . 4391 1 600 . 1 1 59 59 CYS HB3 H 1 3 0.01 . 2 . . . . . . . . 4391 1 601 . 1 1 59 59 CYS CA C 13 55.01 0.05 . 1 . . . . . . . . 4391 1 602 . 1 1 59 59 CYS CB C 13 46.77 0.05 . 1 . . . . . . . . 4391 1 603 . 1 1 59 59 CYS N N 15 125.48 0.05 . 1 . . . . . . . . 4391 1 604 . 1 1 60 60 CYS H H 1 9.55 0.01 . 1 . . . . . . . . 4391 1 605 . 1 1 60 60 CYS HA H 1 5.53 0.01 . 1 . . . . . . . . 4391 1 606 . 1 1 60 60 CYS HB2 H 1 3.8 0.01 . 2 . . . . . . . . 4391 1 607 . 1 1 60 60 CYS HB3 H 1 3.37 0.01 . 2 . . . . . . . . 4391 1 608 . 1 1 60 60 CYS CA C 13 54.81 0.05 . 1 . . . . . . . . 4391 1 609 . 1 1 60 60 CYS CB C 13 46.84 0.05 . 1 . . . . . . . . 4391 1 610 . 1 1 60 60 CYS N N 15 124.39 0.05 . 1 . . . . . . . . 4391 1 611 . 1 1 61 61 THR H H 1 8.62 0.01 . 1 . . . . . . . . 4391 1 612 . 1 1 61 61 THR HA H 1 4.97 0.01 . 1 . . . . . . . . 4391 1 613 . 1 1 61 61 THR HB H 1 4.78 0.01 . 1 . . . . . . . . 4391 1 614 . 1 1 61 61 THR HG21 H 1 1.18 0.01 . 1 . . . . . . . . 4391 1 615 . 1 1 61 61 THR HG22 H 1 1.18 0.01 . 1 . . . . . . . . 4391 1 616 . 1 1 61 61 THR HG23 H 1 1.18 0.01 . 1 . . . . . . . . 4391 1 617 . 1 1 61 61 THR CA C 13 61.58 0.05 . 1 . . . . . . . . 4391 1 618 . 1 1 61 61 THR CB C 13 69.45 0.05 . 1 . . . . . . . . 4391 1 619 . 1 1 61 61 THR CG2 C 13 22.39 0.05 . 1 . . . . . . . . 4391 1 620 . 1 1 61 61 THR N N 15 118.90 0.05 . 1 . . . . . . . . 4391 1 621 . 1 1 62 62 THR H H 1 7.55 0.01 . 1 . . . . . . . . 4391 1 622 . 1 1 62 62 THR HA H 1 4.8 0.01 . 1 . . . . . . . . 4391 1 623 . 1 1 62 62 THR HB H 1 4.29 0.01 . 1 . . . . . . . . 4391 1 624 . 1 1 62 62 THR HG21 H 1 1.25 0.01 . 1 . . . . . . . . 4391 1 625 . 1 1 62 62 THR HG22 H 1 1.25 0.01 . 1 . . . . . . . . 4391 1 626 . 1 1 62 62 THR HG23 H 1 1.25 0.01 . 1 . . . . . . . . 4391 1 627 . 1 1 62 62 THR CA C 13 59.97 0.05 . 1 . . . . . . . . 4391 1 628 . 1 1 62 62 THR CB C 13 71.64 0.05 . 1 . . . . . . . . 4391 1 629 . 1 1 62 62 THR CG2 C 13 22.21 0.05 . 1 . . . . . . . . 4391 1 630 . 1 1 62 62 THR N N 15 115.41 0.05 . 1 . . . . . . . . 4391 1 631 . 1 1 63 63 ASP H H 1 8.59 0.01 . 1 . . . . . . . . 4391 1 632 . 1 1 63 63 ASP HA H 1 4.84 0.01 . 1 . . . . . . . . 4391 1 633 . 1 1 63 63 ASP HB2 H 1 2.74 0.01 . 2 . . . . . . . . 4391 1 634 . 1 1 63 63 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 4391 1 635 . 1 1 63 63 ASP CA C 13 53.72 0.05 . 1 . . . . . . . . 4391 1 636 . 1 1 63 63 ASP CB C 13 39.01 0.05 . 1 . . . . . . . . 4391 1 637 . 1 1 64 64 ASP H H 1 9.58 0.01 . 1 . . . . . . . . 4391 1 638 . 1 1 64 64 ASP HA H 1 4.21 0.01 . 1 . . . . . . . . 4391 1 639 . 1 1 64 64 ASP HB2 H 1 3.3 0.01 . 2 . . . . . . . . 4391 1 640 . 1 1 64 64 ASP HB3 H 1 2.58 0.01 . 2 . . . . . . . . 4391 1 641 . 1 1 64 64 ASP CA C 13 55.05 0.05 . 1 . . . . . . . . 4391 1 642 . 1 1 64 64 ASP CB C 13 37.42 0.05 . 1 . . . . . . . . 4391 1 643 . 1 1 64 64 ASP N N 15 119.33 0.05 . 1 . . . . . . . . 4391 1 644 . 1 1 65 65 CYS H H 1 7.54 0.01 . 1 . . . . . . . . 4391 1 645 . 1 1 65 65 CYS HA H 1 4.57 0.01 . 1 . . . . . . . . 4391 1 646 . 1 1 65 65 CYS HB2 H 1 3.71 0.01 . 2 . . . . . . . . 4391 1 647 . 1 1 65 65 CYS HB3 H 1 3.48 0.01 . 2 . . . . . . . . 4391 1 648 . 1 1 65 65 CYS CA C 13 57.06 0.05 . 1 . . . . . . . . 4391 1 649 . 1 1 65 65 CYS CB C 13 46.05 0.05 . 1 . . . . . . . . 4391 1 650 . 1 1 65 65 CYS N N 15 116.59 0.05 . 1 . . . . . . . . 4391 1 651 . 1 1 66 66 ASN H H 1 8.79 0.01 . 1 . . . . . . . . 4391 1 652 . 1 1 66 66 ASN HA H 1 4.45 0.01 . 1 . . . . . . . . 4391 1 653 . 1 1 66 66 ASN HB2 H 1 2.84 0.01 . 2 . . . . . . . . 4391 1 654 . 1 1 66 66 ASN HB3 H 1 2.16 0.01 . 2 . . . . . . . . 4391 1 655 . 1 1 66 66 ASN HD21 H 1 7.66 0.01 . 2 . . . . . . . . 4391 1 656 . 1 1 66 66 ASN CA C 13 53.81 0.05 . 1 . . . . . . . . 4391 1 657 . 1 1 66 66 ASN CB C 13 38.72 0.05 . 1 . . . . . . . . 4391 1 658 . 1 1 66 66 ASN N N 15 127.80 0.05 . 1 . . . . . . . . 4391 1 659 . 1 1 66 66 ASN ND2 N 15 123.84 0.05 . 1 . . . . . . . . 4391 1 stop_ save_