data_4900 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4900 _Entry.Title ; 1H and 15N chemical shift assignments of the C-terminal xylan binding module of C. fimi xylanase 11A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-11-20 _Entry.Accession_date 2000-11-21 _Entry.Last_release_date 2000-11-21 _Entry.Original_release_date 2000-11-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 David Bolam . N . . 4900 2 Hefang Xie . . . . 4900 3 Peter White . . . . 4900 4 Peter Simpson . J . . 4900 5 Susan Hancock . M . . 4900 6 Michael Williamson . P . . 4900 7 Harry Gilbert . J . . 4900 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4900 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 97 4900 '1H chemical shifts' 525 4900 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 . . 2001-08-08 . original BMRB . 4900 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1HEH 'BMRB Entry Tracking System' 4900 PDB 1HEJ 'BMRB Entry Tracking System' 4900 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4900 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21226234 _Citation.DOI . _Citation.PubMed_ID 11327868 _Citation.Full_citation . _Citation.Title ; Evidence for Synergy Between Family 2b Carbohydrate Binding Modules in Cellulomonas fimi xylanase 11A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 8 _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 2468 _Citation.Page_last 2477 _Citation.Year 2001 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Bolam . N. . . 4900 1 2 Hefang Xie . . . . 4900 1 3 Peter White . . . . 4900 1 4 Peter Simpson . J. . . 4900 1 5 Susan Hancock . M. . . 4900 1 6 Michael Williamson . P. . . 4900 1 7 Harry Gilbert . J. . . 4900 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Xylan binding module' 4900 1 synergy 4900 1 xylanase 4900 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_XBD2b-2 _Assembly.Sf_category assembly _Assembly.Sf_framecode XBD2b-2 _Assembly.Entry_ID 4900 _Assembly.ID 1 _Assembly.Name 'C-terminal xylan binding module' _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 3.2.1.37 _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 4900 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 XBD 1 $XBD . . . native . . . . . 4900 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_asym_ID_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_asym_ID_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 4 4 SG . 1 . 1 CYS 85 85 SG . . . . . . . . . . . . 4900 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1HEH . . . . . 'minimized average' 4900 1 yes PDB 1HEJ . . . . . ensemble 4900 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C-terminal xylan binding module' system 4900 1 XBD2b-2 abbreviation 4900 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'xylan binding module from a xylanase' 4900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_XBD _Entity.Sf_category entity _Entity.Sf_framecode XBD _Entity.Entry_ID 4900 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'xylanase 11A' _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 ; TGSCSVSAVRGEEWADRFNV TYSVSGSSSWVVTLGLNGGQ SVQSSWNAALTGSSGTVTAR PNGSGNSFGVTFYKNGSSAT PGATCATG ; _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 1HEH . 'C-Terminal Xylan Binding Domain From Cellulomonas Fimi Xylanase 11a' . . . . . 100.00 88 100.00 100.00 1.32e-40 . . . . 4900 1 2 no PDB 1HEJ . 'C-Terminal Xylan Binding Domain From Cellulomonas Fimi Xylanase 11a' . . . . . 100.00 88 100.00 100.00 1.32e-40 . . . . 4900 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Xyn11A abbreviation 4900 1 'xylanase 11A' common 4900 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 . THR . 4900 1 2 . GLY . 4900 1 3 . SER . 4900 1 4 . CYS . 4900 1 5 . SER . 4900 1 6 . VAL . 4900 1 7 . SER . 4900 1 8 . ALA . 4900 1 9 . VAL . 4900 1 10 . ARG . 4900 1 11 . GLY . 4900 1 12 . GLU . 4900 1 13 . GLU . 4900 1 14 . TRP . 4900 1 15 . ALA . 4900 1 16 . ASP . 4900 1 17 . ARG . 4900 1 18 . PHE . 4900 1 19 . ASN . 4900 1 20 . VAL . 4900 1 21 . THR . 4900 1 22 . TYR . 4900 1 23 . SER . 4900 1 24 . VAL . 4900 1 25 . SER . 4900 1 26 . GLY . 4900 1 27 . SER . 4900 1 28 . SER . 4900 1 29 . SER . 4900 1 30 . TRP . 4900 1 31 . VAL . 4900 1 32 . VAL . 4900 1 33 . THR . 4900 1 34 . LEU . 4900 1 35 . GLY . 4900 1 36 . LEU . 4900 1 37 . ASN . 4900 1 38 . GLY . 4900 1 39 . GLY . 4900 1 40 . GLN . 4900 1 41 . SER . 4900 1 42 . VAL . 4900 1 43 . GLN . 4900 1 44 . SER . 4900 1 45 . SER . 4900 1 46 . TRP . 4900 1 47 . ASN . 4900 1 48 . ALA . 4900 1 49 . ALA . 4900 1 50 . LEU . 4900 1 51 . THR . 4900 1 52 . GLY . 4900 1 53 . SER . 4900 1 54 . SER . 4900 1 55 . GLY . 4900 1 56 . THR . 4900 1 57 . VAL . 4900 1 58 . THR . 4900 1 59 . ALA . 4900 1 60 . ARG . 4900 1 61 . PRO . 4900 1 62 . ASN . 4900 1 63 . GLY . 4900 1 64 . SER . 4900 1 65 . GLY . 4900 1 66 . ASN . 4900 1 67 . SER . 4900 1 68 . PHE . 4900 1 69 . GLY . 4900 1 70 . VAL . 4900 1 71 . THR . 4900 1 72 . PHE . 4900 1 73 . TYR . 4900 1 74 . LYS . 4900 1 75 . ASN . 4900 1 76 . GLY . 4900 1 77 . SER . 4900 1 78 . SER . 4900 1 79 . ALA . 4900 1 80 . THR . 4900 1 81 . PRO . 4900 1 82 . GLY . 4900 1 83 . ALA . 4900 1 84 . THR . 4900 1 85 . CYS . 4900 1 86 . ALA . 4900 1 87 . THR . 4900 1 88 . GLY . 4900 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 . THR 1 1 4900 1 . GLY 2 2 4900 1 . SER 3 3 4900 1 . CYS 4 4 4900 1 . SER 5 5 4900 1 . VAL 6 6 4900 1 . SER 7 7 4900 1 . ALA 8 8 4900 1 . VAL 9 9 4900 1 . ARG 10 10 4900 1 . GLY 11 11 4900 1 . GLU 12 12 4900 1 . GLU 13 13 4900 1 . TRP 14 14 4900 1 . ALA 15 15 4900 1 . ASP 16 16 4900 1 . ARG 17 17 4900 1 . PHE 18 18 4900 1 . ASN 19 19 4900 1 . VAL 20 20 4900 1 . THR 21 21 4900 1 . TYR 22 22 4900 1 . SER 23 23 4900 1 . VAL 24 24 4900 1 . SER 25 25 4900 1 . GLY 26 26 4900 1 . SER 27 27 4900 1 . SER 28 28 4900 1 . SER 29 29 4900 1 . TRP 30 30 4900 1 . VAL 31 31 4900 1 . VAL 32 32 4900 1 . THR 33 33 4900 1 . LEU 34 34 4900 1 . GLY 35 35 4900 1 . LEU 36 36 4900 1 . ASN 37 37 4900 1 . GLY 38 38 4900 1 . GLY 39 39 4900 1 . GLN 40 40 4900 1 . SER 41 41 4900 1 . VAL 42 42 4900 1 . GLN 43 43 4900 1 . SER 44 44 4900 1 . SER 45 45 4900 1 . TRP 46 46 4900 1 . ASN 47 47 4900 1 . ALA 48 48 4900 1 . ALA 49 49 4900 1 . LEU 50 50 4900 1 . THR 51 51 4900 1 . GLY 52 52 4900 1 . SER 53 53 4900 1 . SER 54 54 4900 1 . GLY 55 55 4900 1 . THR 56 56 4900 1 . VAL 57 57 4900 1 . THR 58 58 4900 1 . ALA 59 59 4900 1 . ARG 60 60 4900 1 . PRO 61 61 4900 1 . ASN 62 62 4900 1 . GLY 63 63 4900 1 . SER 64 64 4900 1 . GLY 65 65 4900 1 . ASN 66 66 4900 1 . SER 67 67 4900 1 . PHE 68 68 4900 1 . GLY 69 69 4900 1 . VAL 70 70 4900 1 . THR 71 71 4900 1 . PHE 72 72 4900 1 . TYR 73 73 4900 1 . LYS 74 74 4900 1 . ASN 75 75 4900 1 . GLY 76 76 4900 1 . SER 77 77 4900 1 . SER 78 78 4900 1 . ALA 79 79 4900 1 . THR 80 80 4900 1 . PRO 81 81 4900 1 . GLY 82 82 4900 1 . ALA 83 83 4900 1 . THR 84 84 4900 1 . CYS 85 85 4900 1 . ALA 86 86 4900 1 . THR 87 87 4900 1 . GLY 88 88 4900 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 4900 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $XBD . 1708 . . 'Cellulomonas fimi' . . . Eubacteria . Cellulomonas fimi . . . . . . . . . . . . . 4900 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 4900 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $XBD . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . 4900 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4900 _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 'xylanase 11A' . . . 1 $XBD . . 1.0 . . mM . . . . 4900 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4900 _Sample.ID 2 _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 'xylanase 11A' '[U-99% 15N]' . . 1 $XBD . . 1.0 . . mM . . . . 4900 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4900 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 0.1 n/a 4900 1 temperature 303 0.5 K 4900 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 4900 _Software.ID 1 _Software.Type . _Software.Name FELIX _Software.Version 97 _Software.DOI . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4900 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4900 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4900 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 600 . . . 4900 1 2 NMR_spectrometer_2 Bruker DRX . 500 . . . 4900 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 4900 _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 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4900 1 2 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4900 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4900 1 4 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4900 1 5 E.COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4900 1 stop_ 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 4900 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4900 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4900 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode set_1 _Assigned_chem_shift_list.Entry_ID 4900 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-15N NOESY' . . . 4900 1 2 '1H-15N TOCSY' . . . 4900 1 3 HNHA . . . 4900 1 4 HNHB . . . 4900 1 5 E.COSY . . . 4900 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.Ambiguity_set_ID _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 THR H H 1 8.23 0.02 . 1 . . . . . . . . . 4900 1 2 . 1 1 1 1 THR HA H 1 4.46 0.02 . 1 . . . . . . . . . 4900 1 3 . 1 1 1 1 THR HB H 1 4.35 0.02 . 1 . . . . . . . . . 4900 1 4 . 1 1 1 1 THR HG21 H 1 1.26 0.02 . 1 . . . . . . . . . 4900 1 5 . 1 1 1 1 THR HG22 H 1 1.26 0.02 . 1 . . . . . . . . . 4900 1 6 . 1 1 1 1 THR HG23 H 1 1.26 0.02 . 1 . . . . . . . . . 4900 1 7 . 1 1 1 1 THR N N 15 113.2 0.1 . 1 . . . . . . . . . 4900 1 8 . 1 1 2 2 GLY HA2 H 1 4.12 0.02 . 2 . . . . . . . . . 4900 1 9 . 1 1 2 2 GLY HA3 H 1 4.14 0.02 . 2 . . . . . . . . . 4900 1 10 . 1 1 3 3 SER H H 1 8.27 0.1 . 1 . . . . . . . . . 4900 1 11 . 1 1 3 3 SER HA H 1 4.72 0.02 . 1 . . . . . . . . . 4900 1 12 . 1 1 3 3 SER HB2 H 1 3.89 0.02 . 1 . . . . . . . . . 4900 1 13 . 1 1 3 3 SER HB3 H 1 3.89 0.02 . 1 . . . . . . . . . 4900 1 14 . 1 1 3 3 SER N N 15 115.2 0.1 . 1 . . . . . . . . . 4900 1 15 . 1 1 4 4 CYS H H 1 8.65 0.02 . 1 . . . . . . . . . 4900 1 16 . 1 1 4 4 CYS HA H 1 5.26 0.02 . 1 . . . . . . . . . 4900 1 17 . 1 1 4 4 CYS HB2 H 1 3.24 0.02 . 2 . . . . . . . . . 4900 1 18 . 1 1 4 4 CYS HB3 H 1 3.32 0.02 . 2 . . . . . . . . . 4900 1 19 . 1 1 4 4 CYS N N 15 116.0 0.1 . 1 . . . . . . . . . 4900 1 20 . 1 1 5 5 SER H H 1 8.80 0.02 . 1 . . . . . . . . . 4900 1 21 . 1 1 5 5 SER HA H 1 4.95 0.02 . 1 . . . . . . . . . 4900 1 22 . 1 1 5 5 SER HB2 H 1 3.78 0.02 . 1 . . . . . . . . . 4900 1 23 . 1 1 5 5 SER HB3 H 1 3.78 0.02 . 1 . . . . . . . . . 4900 1 24 . 1 1 5 5 SER N N 15 115.3 0.1 . 1 . . . . . . . . . 4900 1 25 . 1 1 6 6 VAL H H 1 8.80 0.02 . 1 . . . . . . . . . 4900 1 26 . 1 1 6 6 VAL HA H 1 5.25 0.02 . 1 . . . . . . . . . 4900 1 27 . 1 1 6 6 VAL HB H 1 1.67 0.02 . 1 . . . . . . . . . 4900 1 28 . 1 1 6 6 VAL HG11 H 1 0.74 0.02 . 2 . . . . . . . . . 4900 1 29 . 1 1 6 6 VAL HG12 H 1 0.74 0.02 . 2 . . . . . . . . . 4900 1 30 . 1 1 6 6 VAL HG13 H 1 0.74 0.02 . 2 . . . . . . . . . 4900 1 31 . 1 1 6 6 VAL HG21 H 1 0.76 0.02 . 2 . . . . . . . . . 4900 1 32 . 1 1 6 6 VAL HG22 H 1 0.76 0.02 . 2 . . . . . . . . . 4900 1 33 . 1 1 6 6 VAL HG23 H 1 0.76 0.02 . 2 . . . . . . . . . 4900 1 34 . 1 1 6 6 VAL N N 15 120.5 0.1 . 1 . . . . . . . . . 4900 1 35 . 1 1 7 7 SER H H 1 8.68 0.02 . 1 . . . . . . . . . 4900 1 36 . 1 1 7 7 SER HA H 1 4.82 0.02 . 1 . . . . . . . . . 4900 1 37 . 1 1 7 7 SER HB2 H 1 3.76 0.02 . 1 . . . . . . . . . 4900 1 38 . 1 1 7 7 SER HB3 H 1 3.76 0.02 . 1 . . . . . . . . . 4900 1 39 . 1 1 7 7 SER N N 15 123.1 0.1 . 1 . . . . . . . . . 4900 1 40 . 1 1 8 8 ALA H H 1 8.60 0.02 . 1 . . . . . . . . . 4900 1 41 . 1 1 8 8 ALA HA H 1 4.85 0.02 . 1 . . . . . . . . . 4900 1 42 . 1 1 8 8 ALA HB1 H 1 1.06 0.02 . 1 . . . . . . . . . 4900 1 43 . 1 1 8 8 ALA HB2 H 1 1.06 0.02 . 1 . . . . . . . . . 4900 1 44 . 1 1 8 8 ALA HB3 H 1 1.06 0.02 . 1 . . . . . . . . . 4900 1 45 . 1 1 8 8 ALA N N 15 126.5 0.1 . 1 . . . . . . . . . 4900 1 46 . 1 1 9 9 VAL H H 1 8.59 0.02 . 1 . . . . . . . . . 4900 1 47 . 1 1 9 9 VAL HA H 1 4.21 0.02 . 1 . . . . . . . . . 4900 1 48 . 1 1 9 9 VAL HB H 1 1.80 0.02 . 1 . . . . . . . . . 4900 1 49 . 1 1 9 9 VAL HG11 H 1 0.84 0.02 . 2 . . . . . . . . . 4900 1 50 . 1 1 9 9 VAL HG12 H 1 0.84 0.02 . 2 . . . . . . . . . 4900 1 51 . 1 1 9 9 VAL HG13 H 1 0.84 0.02 . 2 . . . . . . . . . 4900 1 52 . 1 1 9 9 VAL HG21 H 1 0.88 0.02 . 2 . . . . . . . . . 4900 1 53 . 1 1 9 9 VAL HG22 H 1 0.88 0.02 . 2 . . . . . . . . . 4900 1 54 . 1 1 9 9 VAL HG23 H 1 0.88 0.02 . 2 . . . . . . . . . 4900 1 55 . 1 1 9 9 VAL N N 15 122.9 0.1 . 1 . . . . . . . . . 4900 1 56 . 1 1 10 10 ARG H H 1 9.01 0.02 . 1 . . . . . . . . . 4900 1 57 . 1 1 10 10 ARG HA H 1 4.37 0.02 . 1 . . . . . . . . . 4900 1 58 . 1 1 10 10 ARG HB2 H 1 1.77 0.02 . 2 . . . . . . . . . 4900 1 59 . 1 1 10 10 ARG HB3 H 1 2.11 0.02 . 2 . . . . . . . . . 4900 1 60 . 1 1 10 10 ARG HG2 H 1 1.70 0.02 . 2 . . . . . . . . . 4900 1 61 . 1 1 10 10 ARG HG3 H 1 1.77 0.02 . 2 . . . . . . . . . 4900 1 62 . 1 1 10 10 ARG HD2 H 1 3.13 0.02 . 1 . . . . . . . . . 4900 1 63 . 1 1 10 10 ARG HD3 H 1 3.13 0.02 . 1 . . . . . . . . . 4900 1 64 . 1 1 10 10 ARG HE H 1 7.60 0.02 . 1 . . . . . . . . . 4900 1 65 . 1 1 10 10 ARG N N 15 130.8 0.1 . 1 . . . . . . . . . 4900 1 66 . 1 1 10 10 ARG NE N 15 84.6 0.1 . 1 . . . . . . . . . 4900 1 67 . 1 1 11 11 GLY H H 1 8.80 0.02 . 1 . . . . . . . . . 4900 1 68 . 1 1 11 11 GLY HA2 H 1 3.57 0.02 . 2 . . . . . . . . . 4900 1 69 . 1 1 11 11 GLY HA3 H 1 4.56 0.02 . 2 . . . . . . . . . 4900 1 70 . 1 1 12 12 GLU H H 1 8.89 0.02 . 1 . . . . . . . . . 4900 1 71 . 1 1 12 12 GLU HA H 1 3.79 0.02 . 1 . . . . . . . . . 4900 1 72 . 1 1 12 12 GLU HB2 H 1 1.11 0.02 . 2 . . . . . . . . . 4900 1 73 . 1 1 12 12 GLU HB3 H 1 1.67 0.02 . 2 . . . . . . . . . 4900 1 74 . 1 1 12 12 GLU HG2 H 1 1.94 0.02 . 1 . . . . . . . . . 4900 1 75 . 1 1 12 12 GLU HG3 H 1 1.94 0.02 . 1 . . . . . . . . . 4900 1 76 . 1 1 12 12 GLU N N 15 126.7 0.1 . 1 . . . . . . . . . 4900 1 77 . 1 1 13 13 GLU H H 1 7.77 0.02 . 1 . . . . . . . . . 4900 1 78 . 1 1 13 13 GLU HA H 1 4.87 0.02 . 1 . . . . . . . . . 4900 1 79 . 1 1 13 13 GLU HB2 H 1 1.92 0.02 . 2 . . . . . . . . . 4900 1 80 . 1 1 13 13 GLU HB3 H 1 2.40 0.02 . 2 . . . . . . . . . 4900 1 81 . 1 1 13 13 GLU HG2 H 1 2.08 0.02 . 1 . . . . . . . . . 4900 1 82 . 1 1 13 13 GLU HG3 H 1 2.08 0.02 . 1 . . . . . . . . . 4900 1 83 . 1 1 13 13 GLU N N 15 120.2 0.1 . 1 . . . . . . . . . 4900 1 84 . 1 1 14 14 TRP H H 1 9.18 0.02 . 1 . . . . . . . . . 4900 1 85 . 1 1 14 14 TRP HA H 1 5.04 0.02 . 1 . . . . . . . . . 4900 1 86 . 1 1 14 14 TRP HB2 H 1 3.25 0.02 . 2 . . . . . . . . . 4900 1 87 . 1 1 14 14 TRP HB3 H 1 3.79 0.02 . 2 . . . . . . . . . 4900 1 88 . 1 1 14 14 TRP HD1 H 1 7.37 0.02 . 1 . . . . . . . . . 4900 1 89 . 1 1 14 14 TRP HE1 H 1 10.02 0.02 . 1 . . . . . . . . . 4900 1 90 . 1 1 14 14 TRP HE3 H 1 7.49 0.02 . 1 . . . . . . . . . 4900 1 91 . 1 1 14 14 TRP HZ2 H 1 7.35 0.02 . 1 . . . . . . . . . 4900 1 92 . 1 1 14 14 TRP HZ3 H 1 6.83 0.02 . 1 . . . . . . . . . 4900 1 93 . 1 1 14 14 TRP HH2 H 1 7.08 0.02 . 1 . . . . . . . . . 4900 1 94 . 1 1 14 14 TRP N N 15 126.3 0.1 . 1 . . . . . . . . . 4900 1 95 . 1 1 14 14 TRP NE1 N 15 129.3 0.1 . 1 . . . . . . . . . 4900 1 96 . 1 1 15 15 ALA H H 1 9.13 0.02 . 1 . . . . . . . . . 4900 1 97 . 1 1 15 15 ALA HA H 1 4.29 0.02 . 1 . . . . . . . . . 4900 1 98 . 1 1 15 15 ALA HB1 H 1 1.61 0.02 . 1 . . . . . . . . . 4900 1 99 . 1 1 15 15 ALA HB2 H 1 1.61 0.02 . 1 . . . . . . . . . 4900 1 100 . 1 1 15 15 ALA HB3 H 1 1.61 0.02 . 1 . . . . . . . . . 4900 1 101 . 1 1 15 15 ALA N N 15 122.7 0.1 . 1 . . . . . . . . . 4900 1 102 . 1 1 16 16 ASP H H 1 8.71 0.02 . 1 . . . . . . . . . 4900 1 103 . 1 1 16 16 ASP HA H 1 5.05 0.02 . 1 . . . . . . . . . 4900 1 104 . 1 1 16 16 ASP HB2 H 1 2.86 0.02 . 2 . . . . . . . . . 4900 1 105 . 1 1 16 16 ASP HB3 H 1 3.16 0.02 . 2 . . . . . . . . . 4900 1 106 . 1 1 16 16 ASP N N 15 108.6 0.1 . 1 . . . . . . . . . 4900 1 107 . 1 1 17 17 ARG H H 1 7.83 0.02 . 1 . . . . . . . . . 4900 1 108 . 1 1 17 17 ARG HA H 1 5.99 0.02 . 1 . . . . . . . . . 4900 1 109 . 1 1 17 17 ARG HB2 H 1 1.31 0.02 . 2 . . . . . . . . . 4900 1 110 . 1 1 17 17 ARG HB3 H 1 1.57 0.02 . 2 . . . . . . . . . 4900 1 111 . 1 1 17 17 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . . 4900 1 112 . 1 1 17 17 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . . 4900 1 113 . 1 1 17 17 ARG HD2 H 1 2.42 0.02 . 2 . . . . . . . . . 4900 1 114 . 1 1 17 17 ARG HD3 H 1 2.65 0.02 . 2 . . . . . . . . . 4900 1 115 . 1 1 17 17 ARG HE H 1 7.02 0.02 . 1 . . . . . . . . . 4900 1 116 . 1 1 17 17 ARG N N 15 119.6 0.1 . 1 . . . . . . . . . 4900 1 117 . 1 1 17 17 ARG NE N 15 84.2 0.1 . 1 . . . . . . . . . 4900 1 118 . 1 1 18 18 PHE H H 1 9.04 0.02 . 1 . . . . . . . . . 4900 1 119 . 1 1 18 18 PHE HA H 1 5.70 0.02 . 1 . . . . . . . . . 4900 1 120 . 1 1 18 18 PHE HB2 H 1 3.38 0.02 . 2 . . . . . . . . . 4900 1 121 . 1 1 18 18 PHE HB3 H 1 3.40 0.02 . 2 . . . . . . . . . 4900 1 122 . 1 1 18 18 PHE HD1 H 1 7.04 0.02 . 1 . . . . . . . . . 4900 1 123 . 1 1 18 18 PHE HD2 H 1 7.04 0.02 . 1 . . . . . . . . . 4900 1 124 . 1 1 18 18 PHE HE1 H 1 7.07 0.02 . 1 . . . . . . . . . 4900 1 125 . 1 1 18 18 PHE HE2 H 1 7.07 0.02 . 1 . . . . . . . . . 4900 1 126 . 1 1 18 18 PHE HZ H 1 7.00 0.02 . 1 . . . . . . . . . 4900 1 127 . 1 1 18 18 PHE N N 15 115.7 0.1 . 1 . . . . . . . . . 4900 1 128 . 1 1 19 19 ASN H H 1 8.97 0.02 . 1 . . . . . . . . . 4900 1 129 . 1 1 19 19 ASN HA H 1 6.16 0.02 . 1 . . . . . . . . . 4900 1 130 . 1 1 19 19 ASN HB2 H 1 3.10 0.02 . 2 . . . . . . . . . 4900 1 131 . 1 1 19 19 ASN HB3 H 1 3.18 0.02 . 2 . . . . . . . . . 4900 1 132 . 1 1 19 19 ASN HD21 H 1 7.24 0.02 . 2 . . . . . . . . . 4900 1 133 . 1 1 19 19 ASN HD22 H 1 7.78 0.02 . 2 . . . . . . . . . 4900 1 134 . 1 1 19 19 ASN N N 15 120.3 0.1 . 1 . . . . . . . . . 4900 1 135 . 1 1 19 19 ASN ND2 N 15 110.0 0.1 . 1 . . . . . . . . . 4900 1 136 . 1 1 20 20 VAL H H 1 9.08 0.02 . 1 . . . . . . . . . 4900 1 137 . 1 1 20 20 VAL HA H 1 4.45 0.02 . 1 . . . . . . . . . 4900 1 138 . 1 1 20 20 VAL HB H 1 1.97 0.02 . 1 . . . . . . . . . 4900 1 139 . 1 1 20 20 VAL HG11 H 1 0.19 0.02 . 2 . . . . . . . . . 4900 1 140 . 1 1 20 20 VAL HG12 H 1 0.19 0.02 . 2 . . . . . . . . . 4900 1 141 . 1 1 20 20 VAL HG13 H 1 0.19 0.02 . 2 . . . . . . . . . 4900 1 142 . 1 1 20 20 VAL HG21 H 1 1.34 0.02 . 2 . . . . . . . . . 4900 1 143 . 1 1 20 20 VAL HG22 H 1 1.34 0.02 . 2 . . . . . . . . . 4900 1 144 . 1 1 20 20 VAL HG23 H 1 1.34 0.02 . 2 . . . . . . . . . 4900 1 145 . 1 1 20 20 VAL N N 15 120.7 0.1 . 1 . . . . . . . . . 4900 1 146 . 1 1 21 21 THR H H 1 8.34 0.02 . 1 . . . . . . . . . 4900 1 147 . 1 1 21 21 THR HA H 1 4.79 0.02 . 1 . . . . . . . . . 4900 1 148 . 1 1 21 21 THR HB H 1 3.83 0.02 . 1 . . . . . . . . . 4900 1 149 . 1 1 21 21 THR HG21 H 1 1.00 0.02 . 1 . . . . . . . . . 4900 1 150 . 1 1 21 21 THR HG22 H 1 1.00 0.02 . 1 . . . . . . . . . 4900 1 151 . 1 1 21 21 THR HG23 H 1 1.00 0.02 . 1 . . . . . . . . . 4900 1 152 . 1 1 21 21 THR N N 15 120.6 0.1 . 1 . . . . . . . . . 4900 1 153 . 1 1 22 22 TYR H H 1 9.17 0.02 . 1 . . . . . . . . . 4900 1 154 . 1 1 22 22 TYR HA H 1 4.99 0.02 . 1 . . . . . . . . . 4900 1 155 . 1 1 22 22 TYR HB2 H 1 0.86 0.02 . 2 . . . . . . . . . 4900 1 156 . 1 1 22 22 TYR HB3 H 1 1.81 0.02 . 2 . . . . . . . . . 4900 1 157 . 1 1 22 22 TYR HD1 H 1 6.30 0.02 . 1 . . . . . . . . . 4900 1 158 . 1 1 22 22 TYR HD2 H 1 6.30 0.02 . 1 . . . . . . . . . 4900 1 159 . 1 1 22 22 TYR HE1 H 1 6.50 0.02 . 1 . . . . . . . . . 4900 1 160 . 1 1 22 22 TYR HE2 H 1 6.50 0.02 . 1 . . . . . . . . . 4900 1 161 . 1 1 22 22 TYR HH H 1 7.87 0.02 . 3 . . . . . . . . . 4900 1 162 . 1 1 22 22 TYR N N 15 129.1 0.1 . 1 . . . . . . . . . 4900 1 163 . 1 1 23 23 SER H H 1 8.50 0.02 . 1 . . . . . . . . . 4900 1 164 . 1 1 23 23 SER HA H 1 5.15 0.02 . 1 . . . . . . . . . 4900 1 165 . 1 1 23 23 SER HB2 H 1 3.55 0.02 . 2 . . . . . . . . . 4900 1 166 . 1 1 23 23 SER HB3 H 1 3.72 0.02 . 2 . . . . . . . . . 4900 1 167 . 1 1 23 23 SER N N 15 115.4 0.1 . 1 . . . . . . . . . 4900 1 168 . 1 1 24 24 VAL H H 1 9.01 0.02 . 1 . . . . . . . . . 4900 1 169 . 1 1 24 24 VAL HA H 1 4.58 0.02 . 1 . . . . . . . . . 4900 1 170 . 1 1 24 24 VAL HB H 1 1.25 0.02 . 1 . . . . . . . . . 4900 1 171 . 1 1 24 24 VAL HG11 H 1 -0.29 0.02 . 2 . . . . . . . . . 4900 1 172 . 1 1 24 24 VAL HG12 H 1 -0.29 0.02 . 2 . . . . . . . . . 4900 1 173 . 1 1 24 24 VAL HG13 H 1 -0.29 0.02 . 2 . . . . . . . . . 4900 1 174 . 1 1 24 24 VAL HG21 H 1 0.46 0.02 . 2 . . . . . . . . . 4900 1 175 . 1 1 24 24 VAL HG22 H 1 0.46 0.02 . 2 . . . . . . . . . 4900 1 176 . 1 1 24 24 VAL HG23 H 1 0.46 0.02 . 2 . . . . . . . . . 4900 1 177 . 1 1 24 24 VAL N N 15 129.4 0.1 . 1 . . . . . . . . . 4900 1 178 . 1 1 25 25 SER H H 1 9.08 0.02 . 1 . . . . . . . . . 4900 1 179 . 1 1 25 25 SER HA H 1 4.85 0.02 . 1 . . . . . . . . . 4900 1 180 . 1 1 25 25 SER HB2 H 1 3.70 0.02 . 2 . . . . . . . . . 4900 1 181 . 1 1 25 25 SER HB3 H 1 3.73 0.02 . 2 . . . . . . . . . 4900 1 182 . 1 1 25 25 SER N N 15 122.7 0.2 . 1 . . . . . . . . . 4900 1 183 . 1 1 26 26 GLY H H 1 8.64 0.02 . 1 . . . . . . . . . 4900 1 184 . 1 1 26 26 GLY HA2 H 1 3.67 0.02 . 2 . . . . . . . . . 4900 1 185 . 1 1 26 26 GLY HA3 H 1 4.59 0.02 . 2 . . . . . . . . . 4900 1 186 . 1 1 26 26 GLY N N 15 110.7 0.1 . 1 . . . . . . . . . 4900 1 187 . 1 1 27 27 SER H H 1 7.32 0.02 . 1 . . . . . . . . . 4900 1 188 . 1 1 27 27 SER HA H 1 4.62 0.02 . 1 . . . . . . . . . 4900 1 189 . 1 1 27 27 SER HB2 H 1 3.32 0.02 . 2 . . . . . . . . . 4900 1 190 . 1 1 27 27 SER HB3 H 1 4.07 0.02 . 2 . . . . . . . . . 4900 1 191 . 1 1 27 27 SER N N 15 111.1 0.1 . 1 . . . . . . . . . 4900 1 192 . 1 1 28 28 SER H H 1 8.86 0.02 . 1 . . . . . . . . . 4900 1 193 . 1 1 28 28 SER HA H 1 5.15 0.02 . 1 . . . . . . . . . 4900 1 194 . 1 1 28 28 SER HB2 H 1 4.06 0.02 . 2 . . . . . . . . . 4900 1 195 . 1 1 28 28 SER HB3 H 1 4.14 0.02 . 2 . . . . . . . . . 4900 1 196 . 1 1 29 29 SER H H 1 8.59 0.02 . 1 . . . . . . . . . 4900 1 197 . 1 1 29 29 SER HA H 1 4.47 0.02 . 1 . . . . . . . . . 4900 1 198 . 1 1 29 29 SER HB2 H 1 3.70 0.02 . 2 . . . . . . . . . 4900 1 199 . 1 1 29 29 SER HB3 H 1 3.85 0.02 . 2 . . . . . . . . . 4900 1 200 . 1 1 29 29 SER N N 15 120.7 0.1 . 1 . . . . . . . . . 4900 1 201 . 1 1 30 30 TRP H H 1 6.20 0.02 . 1 . . . . . . . . . 4900 1 202 . 1 1 30 30 TRP HA H 1 4.99 0.02 . 1 . . . . . . . . . 4900 1 203 . 1 1 30 30 TRP HB2 H 1 3.15 0.02 . 2 . . . . . . . . . 4900 1 204 . 1 1 30 30 TRP HB3 H 1 3.40 0.02 . 2 . . . . . . . . . 4900 1 205 . 1 1 30 30 TRP HD1 H 1 7.20 0.02 . 1 . . . . . . . . . 4900 1 206 . 1 1 30 30 TRP HE1 H 1 10.48 0.02 . 1 . . . . . . . . . 4900 1 207 . 1 1 30 30 TRP HE3 H 1 7.29 0.02 . 1 . . . . . . . . . 4900 1 208 . 1 1 30 30 TRP HZ2 H 1 7.81 0.02 . 1 . . . . . . . . . 4900 1 209 . 1 1 30 30 TRP HZ3 H 1 6.12 0.02 . 1 . . . . . . . . . 4900 1 210 . 1 1 30 30 TRP HH2 H 1 6.59 0.02 . 1 . . . . . . . . . 4900 1 211 . 1 1 30 30 TRP N N 15 118.9 0.1 . 1 . . . . . . . . . 4900 1 212 . 1 1 30 30 TRP NE1 N 15 130.5 0.1 . 1 . . . . . . . . . 4900 1 213 . 1 1 31 31 VAL H H 1 8.99 0.02 . 1 . . . . . . . . . 4900 1 214 . 1 1 31 31 VAL HA H 1 4.76 0.02 . 1 . . . . . . . . . 4900 1 215 . 1 1 31 31 VAL HB H 1 1.98 0.02 . 1 . . . . . . . . . 4900 1 216 . 1 1 31 31 VAL HG11 H 1 0.80 0.02 . 2 . . . . . . . . . 4900 1 217 . 1 1 31 31 VAL HG12 H 1 0.80 0.02 . 2 . . . . . . . . . 4900 1 218 . 1 1 31 31 VAL HG13 H 1 0.80 0.02 . 2 . . . . . . . . . 4900 1 219 . 1 1 31 31 VAL HG21 H 1 0.85 0.02 . 2 . . . . . . . . . 4900 1 220 . 1 1 31 31 VAL HG22 H 1 0.85 0.02 . 2 . . . . . . . . . 4900 1 221 . 1 1 31 31 VAL HG23 H 1 0.85 0.02 . 2 . . . . . . . . . 4900 1 222 . 1 1 31 31 VAL N N 15 118.5 0.1 . 1 . . . . . . . . . 4900 1 223 . 1 1 32 32 VAL H H 1 9.90 0.02 . 1 . . . . . . . . . 4900 1 224 . 1 1 32 32 VAL HA H 1 5.21 0.02 . 1 . . . . . . . . . 4900 1 225 . 1 1 32 32 VAL HB H 1 1.97 0.02 . 1 . . . . . . . . . 4900 1 226 . 1 1 32 32 VAL HG11 H 1 0.76 0.02 . 2 . . . . . . . . . 4900 1 227 . 1 1 32 32 VAL HG12 H 1 0.76 0.02 . 2 . . . . . . . . . 4900 1 228 . 1 1 32 32 VAL HG13 H 1 0.76 0.02 . 2 . . . . . . . . . 4900 1 229 . 1 1 32 32 VAL HG21 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 230 . 1 1 32 32 VAL HG22 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 231 . 1 1 32 32 VAL HG23 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 232 . 1 1 32 32 VAL N N 15 131.4 0.1 . 1 . . . . . . . . . 4900 1 233 . 1 1 33 33 THR H H 1 8.69 0.02 . 1 . . . . . . . . . 4900 1 234 . 1 1 33 33 THR HA H 1 4.75 0.02 . 1 . . . . . . . . . 4900 1 235 . 1 1 33 33 THR HB H 1 3.89 0.02 . 1 . . . . . . . . . 4900 1 236 . 1 1 33 33 THR HG21 H 1 1.04 0.02 . 1 . . . . . . . . . 4900 1 237 . 1 1 33 33 THR HG22 H 1 1.04 0.02 . 1 . . . . . . . . . 4900 1 238 . 1 1 33 33 THR HG23 H 1 1.04 0.02 . 1 . . . . . . . . . 4900 1 239 . 1 1 33 33 THR N N 15 124.3 0.1 . 1 . . . . . . . . . 4900 1 240 . 1 1 34 34 LEU H H 1 9.68 0.02 . 1 . . . . . . . . . 4900 1 241 . 1 1 34 34 LEU HA H 1 5.16 0.02 . 1 . . . . . . . . . 4900 1 242 . 1 1 34 34 LEU HB2 H 1 0.97 0.02 . 2 . . . . . . . . . 4900 1 243 . 1 1 34 34 LEU HB3 H 1 1.87 0.02 . 2 . . . . . . . . . 4900 1 244 . 1 1 34 34 LEU HG H 1 1.35 0.02 . 1 . . . . . . . . . 4900 1 245 . 1 1 34 34 LEU HD11 H 1 0.18 0.02 . 2 . . . . . . . . . 4900 1 246 . 1 1 34 34 LEU HD12 H 1 0.18 0.02 . 2 . . . . . . . . . 4900 1 247 . 1 1 34 34 LEU HD13 H 1 0.18 0.02 . 2 . . . . . . . . . 4900 1 248 . 1 1 34 34 LEU HD21 H 1 0.72 0.02 . 2 . . . . . . . . . 4900 1 249 . 1 1 34 34 LEU HD22 H 1 0.72 0.02 . 2 . . . . . . . . . 4900 1 250 . 1 1 34 34 LEU HD23 H 1 0.72 0.02 . 2 . . . . . . . . . 4900 1 251 . 1 1 34 34 LEU N N 15 128.9 0.1 . 1 . . . . . . . . . 4900 1 252 . 1 1 35 35 GLY H H 1 8.68 0.02 . 1 . . . . . . . . . 4900 1 253 . 1 1 35 35 GLY HA2 H 1 3.26 0.02 . 2 . . . . . . . . . 4900 1 254 . 1 1 35 35 GLY HA3 H 1 4.60 0.02 . 2 . . . . . . . . . 4900 1 255 . 1 1 35 35 GLY N N 15 110.7 0.1 . 1 . . . . . . . . . 4900 1 256 . 1 1 36 36 LEU H H 1 7.99 0.02 . 1 . . . . . . . . . 4900 1 257 . 1 1 36 36 LEU HA H 1 3.89 0.02 . 1 . . . . . . . . . 4900 1 258 . 1 1 36 36 LEU HB2 H 1 1.77 0.02 . 2 . . . . . . . . . 4900 1 259 . 1 1 36 36 LEU HB3 H 1 2.05 0.02 . 2 . . . . . . . . . 4900 1 260 . 1 1 36 36 LEU HG H 1 1.48 0.02 . 1 . . . . . . . . . 4900 1 261 . 1 1 36 36 LEU HD11 H 1 0.85 0.02 . 1 . . . . . . . . . 4900 1 262 . 1 1 36 36 LEU HD12 H 1 0.85 0.02 . 1 . . . . . . . . . 4900 1 263 . 1 1 36 36 LEU HD13 H 1 0.85 0.02 . 1 . . . . . . . . . 4900 1 264 . 1 1 36 36 LEU HD21 H 1 0.85 0.02 . 1 . . . . . . . . . 4900 1 265 . 1 1 36 36 LEU HD22 H 1 0.85 0.02 . 1 . . . . . . . . . 4900 1 266 . 1 1 36 36 LEU HD23 H 1 0.85 0.02 . 1 . . . . . . . . . 4900 1 267 . 1 1 36 36 LEU N N 15 127.1 0.1 . 1 . . . . . . . . . 4900 1 268 . 1 1 37 37 ASN H H 1 8.54 0.02 . 1 . . . . . . . . . 4900 1 269 . 1 1 37 37 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . . 4900 1 270 . 1 1 37 37 ASN HB2 H 1 2.43 0.02 . 2 . . . . . . . . . 4900 1 271 . 1 1 37 37 ASN HB3 H 1 2.55 0.02 . 2 . . . . . . . . . 4900 1 272 . 1 1 37 37 ASN HD21 H 1 6.38 0.02 . 2 . . . . . . . . . 4900 1 273 . 1 1 37 37 ASN HD22 H 1 6.80 0.02 . 2 . . . . . . . . . 4900 1 274 . 1 1 37 37 ASN N N 15 119.2 0.1 . 1 . . . . . . . . . 4900 1 275 . 1 1 37 37 ASN ND2 N 15 114.9 0.1 . 1 . . . . . . . . . 4900 1 276 . 1 1 38 38 GLY H H 1 8.90 0.02 . 1 . . . . . . . . . 4900 1 277 . 1 1 38 38 GLY HA2 H 1 3.80 0.02 . 2 . . . . . . . . . 4900 1 278 . 1 1 38 38 GLY HA3 H 1 3.95 0.02 . 2 . . . . . . . . . 4900 1 279 . 1 1 38 38 GLY N N 15 110.7 0.1 . 1 . . . . . . . . . 4900 1 280 . 1 1 39 39 GLY H H 1 9.11 0.02 . 1 . . . . . . . . . 4900 1 281 . 1 1 39 39 GLY HA2 H 1 3.91 0.02 . 2 . . . . . . . . . 4900 1 282 . 1 1 39 39 GLY HA3 H 1 4.39 0.02 . 2 . . . . . . . . . 4900 1 283 . 1 1 39 39 GLY N N 15 114.5 0.1 . 1 . . . . . . . . . 4900 1 284 . 1 1 40 40 GLN H H 1 8.33 0.02 . 1 . . . . . . . . . 4900 1 285 . 1 1 40 40 GLN HA H 1 4.55 0.02 . 1 . . . . . . . . . 4900 1 286 . 1 1 40 40 GLN HB2 H 1 1.86 0.02 . 2 . . . . . . . . . 4900 1 287 . 1 1 40 40 GLN HB3 H 1 2.30 0.02 . 2 . . . . . . . . . 4900 1 288 . 1 1 40 40 GLN HG2 H 1 3.09 0.02 . 2 . . . . . . . . . 4900 1 289 . 1 1 40 40 GLN HG3 H 1 3.23 0.02 . 2 . . . . . . . . . 4900 1 290 . 1 1 40 40 GLN HE21 H 1 6.94 0.02 . 2 . . . . . . . . . 4900 1 291 . 1 1 40 40 GLN HE22 H 1 8.12 0.02 . 2 . . . . . . . . . 4900 1 292 . 1 1 40 40 GLN N N 15 121.0 0.1 . 1 . . . . . . . . . 4900 1 293 . 1 1 40 40 GLN NE2 N 15 109.8 0.1 . 1 . . . . . . . . . 4900 1 294 . 1 1 41 41 SER H H 1 8.08 0.02 . 1 . . . . . . . . . 4900 1 295 . 1 1 41 41 SER HA H 1 5.40 0.02 . 1 . . . . . . . . . 4900 1 296 . 1 1 41 41 SER HB2 H 1 3.90 0.02 . 2 . . . . . . . . . 4900 1 297 . 1 1 41 41 SER HB3 H 1 4.12 0.02 . 2 . . . . . . . . . 4900 1 298 . 1 1 41 41 SER N N 15 111.4 0.1 . 1 . . . . . . . . . 4900 1 299 . 1 1 42 42 VAL H H 1 9.01 0.02 . 1 . . . . . . . . . 4900 1 300 . 1 1 42 42 VAL HA H 1 3.78 0.02 . 1 . . . . . . . . . 4900 1 301 . 1 1 42 42 VAL HB H 1 2.02 0.02 . 1 . . . . . . . . . 4900 1 302 . 1 1 42 42 VAL HG11 H 1 0.66 0.02 . 2 . . . . . . . . . 4900 1 303 . 1 1 42 42 VAL HG12 H 1 0.66 0.02 . 2 . . . . . . . . . 4900 1 304 . 1 1 42 42 VAL HG13 H 1 0.66 0.02 . 2 . . . . . . . . . 4900 1 305 . 1 1 42 42 VAL HG21 H 1 0.96 0.02 . 2 . . . . . . . . . 4900 1 306 . 1 1 42 42 VAL HG22 H 1 0.96 0.02 . 2 . . . . . . . . . 4900 1 307 . 1 1 42 42 VAL HG23 H 1 0.96 0.02 . 2 . . . . . . . . . 4900 1 308 . 1 1 42 42 VAL N N 15 122.1 0.1 . 1 . . . . . . . . . 4900 1 309 . 1 1 43 43 GLN H H 1 9.44 0.02 . 1 . . . . . . . . . 4900 1 310 . 1 1 43 43 GLN HA H 1 4.20 0.02 . 1 . . . . . . . . . 4900 1 311 . 1 1 43 43 GLN HB2 H 1 0.56 0.02 . 2 . . . . . . . . . 4900 1 312 . 1 1 43 43 GLN HB3 H 1 1.67 0.02 . 2 . . . . . . . . . 4900 1 313 . 1 1 43 43 GLN HG2 H 1 1.84 0.02 . 2 . . . . . . . . . 4900 1 314 . 1 1 43 43 GLN HG3 H 1 2.09 0.02 . 2 . . . . . . . . . 4900 1 315 . 1 1 43 43 GLN HE21 H 1 6.66 0.02 . 2 . . . . . . . . . 4900 1 316 . 1 1 43 43 GLN HE22 H 1 7.13 0.02 . 2 . . . . . . . . . 4900 1 317 . 1 1 43 43 GLN N N 15 131.3 0.1 . 1 . . . . . . . . . 4900 1 318 . 1 1 43 43 GLN NE2 N 15 110.5 0.1 . 1 . . . . . . . . . 4900 1 319 . 1 1 44 44 SER H H 1 7.73 0.02 . 1 . . . . . . . . . 4900 1 320 . 1 1 44 44 SER HA H 1 4.58 0.02 . 1 . . . . . . . . . 4900 1 321 . 1 1 44 44 SER HB2 H 1 3.95 0.02 . 1 . . . . . . . . . 4900 1 322 . 1 1 44 44 SER HB3 H 1 3.95 0.02 . 1 . . . . . . . . . 4900 1 323 . 1 1 44 44 SER N N 15 110.4 0.1 . 1 . . . . . . . . . 4900 1 324 . 1 1 45 45 SER H H 1 8.39 0.02 . 1 . . . . . . . . . 4900 1 325 . 1 1 45 45 SER HA H 1 4.98 0.02 . 1 . . . . . . . . . 4900 1 326 . 1 1 45 45 SER HB2 H 1 3.78 0.02 . 2 . . . . . . . . . 4900 1 327 . 1 1 45 45 SER HB3 H 1 3.88 0.02 . 2 . . . . . . . . . 4900 1 328 . 1 1 45 45 SER N N 15 111.8 0.1 . 1 . . . . . . . . . 4900 1 329 . 1 1 46 46 TRP H H 1 8.74 0.02 . 1 . . . . . . . . . 4900 1 330 . 1 1 46 46 TRP HA H 1 5.17 0.02 . 1 . . . . . . . . . 4900 1 331 . 1 1 46 46 TRP HB2 H 1 3.15 0.02 . 2 . . . . . . . . . 4900 1 332 . 1 1 46 46 TRP HB3 H 1 3.59 0.02 . 2 . . . . . . . . . 4900 1 333 . 1 1 46 46 TRP HD1 H 1 7.10 0.02 . 1 . . . . . . . . . 4900 1 334 . 1 1 46 46 TRP HE1 H 1 10.21 0.02 . 1 . . . . . . . . . 4900 1 335 . 1 1 46 46 TRP HE3 H 1 7.18 0.02 . 1 . . . . . . . . . 4900 1 336 . 1 1 46 46 TRP HZ2 H 1 7.28 0.02 . 1 . . . . . . . . . 4900 1 337 . 1 1 46 46 TRP HZ3 H 1 7.04 0.02 . 1 . . . . . . . . . 4900 1 338 . 1 1 46 46 TRP HH2 H 1 7.86 0.02 . 1 . . . . . . . . . 4900 1 339 . 1 1 46 46 TRP N N 15 117.6 0.1 . 1 . . . . . . . . . 4900 1 340 . 1 1 46 46 TRP NE1 N 15 129.4 0.1 . 1 . . . . . . . . . 4900 1 341 . 1 1 47 47 ASN H H 1 8.99 0.02 . 1 . . . . . . . . . 4900 1 342 . 1 1 47 47 ASN HA H 1 4.52 0.02 . 1 . . . . . . . . . 4900 1 343 . 1 1 47 47 ASN HB2 H 1 3.75 0.02 . 1 . . . . . . . . . 4900 1 344 . 1 1 47 47 ASN HB3 H 1 3.75 0.2 . 1 . . . . . . . . . 4900 1 345 . 1 1 47 47 ASN HD21 H 1 7.18 0.02 . 2 . . . . . . . . . 4900 1 346 . 1 1 47 47 ASN HD22 H 1 7.59 0.02 . 2 . . . . . . . . . 4900 1 347 . 1 1 47 47 ASN N N 15 113.0 0.1 . 1 . . . . . . . . . 4900 1 348 . 1 1 47 47 ASN ND2 N 15 109.7 0.1 . 1 . . . . . . . . . 4900 1 349 . 1 1 48 48 ALA H H 1 7.50 0.02 . 1 . . . . . . . . . 4900 1 350 . 1 1 48 48 ALA HA H 1 4.27 0.02 . 1 . . . . . . . . . 4900 1 351 . 1 1 48 48 ALA HB1 H 1 0.80 0.02 . 1 . . . . . . . . . 4900 1 352 . 1 1 48 48 ALA HB2 H 1 0.80 0.02 . 1 . . . . . . . . . 4900 1 353 . 1 1 48 48 ALA HB3 H 1 0.80 0.02 . 1 . . . . . . . . . 4900 1 354 . 1 1 48 48 ALA N N 15 114.4 0.1 . 1 . . . . . . . . . 4900 1 355 . 1 1 49 49 ALA H H 1 8.93 0.02 . 1 . . . . . . . . . 4900 1 356 . 1 1 49 49 ALA HA H 1 4.66 0.02 . 1 . . . . . . . . . 4900 1 357 . 1 1 49 49 ALA HB1 H 1 1.19 0.02 . 1 . . . . . . . . . 4900 1 358 . 1 1 49 49 ALA HB2 H 1 1.19 0.02 . 1 . . . . . . . . . 4900 1 359 . 1 1 49 49 ALA HB3 H 1 1.19 0.02 . 1 . . . . . . . . . 4900 1 360 . 1 1 49 49 ALA N N 15 122.9 0.1 . 1 . . . . . . . . . 4900 1 361 . 1 1 50 50 LEU H H 1 8.93 0.02 . 1 . . . . . . . . . 4900 1 362 . 1 1 50 50 LEU HA H 1 5.34 0.02 . 1 . . . . . . . . . 4900 1 363 . 1 1 50 50 LEU HB2 H 1 1.52 0.02 . 1 . . . . . . . . . 4900 1 364 . 1 1 50 50 LEU HB3 H 1 1.52 0.02 . 1 . . . . . . . . . 4900 1 365 . 1 1 50 50 LEU HG H 1 1.52 0.02 . 1 . . . . . . . . . 4900 1 366 . 1 1 50 50 LEU HD11 H 1 0.59 0.02 . 2 . . . . . . . . . 4900 1 367 . 1 1 50 50 LEU HD12 H 1 0.59 0.02 . 2 . . . . . . . . . 4900 1 368 . 1 1 50 50 LEU HD13 H 1 0.59 0.02 . 2 . . . . . . . . . 4900 1 369 . 1 1 50 50 LEU HD21 H 1 0.68 0.02 . 2 . . . . . . . . . 4900 1 370 . 1 1 50 50 LEU HD22 H 1 0.68 0.02 . 2 . . . . . . . . . 4900 1 371 . 1 1 50 50 LEU HD23 H 1 0.68 0.02 . 2 . . . . . . . . . 4900 1 372 . 1 1 50 50 LEU N N 15 129.5 0.1 . 1 . . . . . . . . . 4900 1 373 . 1 1 51 51 THR H H 1 9.33 0.02 . 1 . . . . . . . . . 4900 1 374 . 1 1 51 51 THR HA H 1 4.42 0.02 . 1 . . . . . . . . . 4900 1 375 . 1 1 51 51 THR HB H 1 4.09 0.02 . 1 . . . . . . . . . 4900 1 376 . 1 1 51 51 THR HG21 H 1 1.24 0.02 . 1 . . . . . . . . . 4900 1 377 . 1 1 51 51 THR HG22 H 1 1.24 0.02 . 1 . . . . . . . . . 4900 1 378 . 1 1 51 51 THR HG23 H 1 1.24 0.02 . 1 . . . . . . . . . 4900 1 379 . 1 1 51 51 THR N N 15 119.4 0.1 . 1 . . . . . . . . . 4900 1 380 . 1 1 52 52 GLY H H 1 8.55 0.02 . 1 . . . . . . . . . 4900 1 381 . 1 1 52 52 GLY HA2 H 1 3.88 0.02 . 1 . . . . . . . . . 4900 1 382 . 1 1 52 52 GLY HA3 H 1 3.88 0.02 . 1 . . . . . . . . . 4900 1 383 . 1 1 52 52 GLY N N 15 115.6 0.1 . 1 . . . . . . . . . 4900 1 384 . 1 1 53 53 SER H H 1 8.82 0.02 . 1 . . . . . . . . . 4900 1 385 . 1 1 53 53 SER HA H 1 4.67 0.02 . 1 . . . . . . . . . 4900 1 386 . 1 1 53 53 SER HB2 H 1 3.91 0.02 . 2 . . . . . . . . . 4900 1 387 . 1 1 53 53 SER HB3 H 1 4.08 0.02 . 2 . . . . . . . . . 4900 1 388 . 1 1 53 53 SER N N 15 111.3 0.1 . 1 . . . . . . . . . 4900 1 389 . 1 1 54 54 SER H H 1 7.91 0.02 . 1 . . . . . . . . . 4900 1 390 . 1 1 54 54 SER HA H 1 4.64 0.02 . 1 . . . . . . . . . 4900 1 391 . 1 1 54 54 SER HB2 H 1 3.94 0.02 . 2 . . . . . . . . . 4900 1 392 . 1 1 54 54 SER HB3 H 1 4.01 0.02 . 2 . . . . . . . . . 4900 1 393 . 1 1 54 54 SER N N 15 115.0 0.1 . 1 . . . . . . . . . 4900 1 394 . 1 1 55 55 GLY H H 1 9.12 0.02 . 1 . . . . . . . . . 4900 1 395 . 1 1 55 55 GLY HA2 H 1 3.62 0.02 . 2 . . . . . . . . . 4900 1 396 . 1 1 55 55 GLY HA3 H 1 4.15 0.02 . 2 . . . . . . . . . 4900 1 397 . 1 1 55 55 GLY N N 15 110.9 0.1 . 1 . . . . . . . . . 4900 1 398 . 1 1 56 56 THR H H 1 8.26 0.02 . 1 . . . . . . . . . 4900 1 399 . 1 1 56 56 THR HA H 1 4.98 0.02 . 1 . . . . . . . . . 4900 1 400 . 1 1 56 56 THR HB H 1 4.02 0.02 . 1 . . . . . . . . . 4900 1 401 . 1 1 56 56 THR HG21 H 1 1.13 0.02 . 1 . . . . . . . . . 4900 1 402 . 1 1 56 56 THR HG22 H 1 1.13 0.02 . 1 . . . . . . . . . 4900 1 403 . 1 1 56 56 THR HG23 H 1 1.13 0.02 . 1 . . . . . . . . . 4900 1 404 . 1 1 56 56 THR N N 15 123.4 0.1 . 1 . . . . . . . . . 4900 1 405 . 1 1 57 57 VAL H H 1 8.69 0.02 . 1 . . . . . . . . . 4900 1 406 . 1 1 57 57 VAL HA H 1 4.61 0.02 . 1 . . . . . . . . . 4900 1 407 . 1 1 57 57 VAL HB H 1 1.80 0.02 . 1 . . . . . . . . . 4900 1 408 . 1 1 57 57 VAL HG11 H 1 0.67 0.02 . 2 . . . . . . . . . 4900 1 409 . 1 1 57 57 VAL HG12 H 1 0.67 0.02 . 2 . . . . . . . . . 4900 1 410 . 1 1 57 57 VAL HG13 H 1 0.67 0.02 . 2 . . . . . . . . . 4900 1 411 . 1 1 57 57 VAL HG21 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 412 . 1 1 57 57 VAL HG22 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 413 . 1 1 57 57 VAL HG23 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 414 . 1 1 57 57 VAL N N 15 129.3 0.1 . 1 . . . . . . . . . 4900 1 415 . 1 1 58 58 THR H H 1 8.48 0.02 . 1 . . . . . . . . . 4900 1 416 . 1 1 58 58 THR HA H 1 5.37 0.02 . 1 . . . . . . . . . 4900 1 417 . 1 1 58 58 THR HB H 1 3.89 0.02 . 1 . . . . . . . . . 4900 1 418 . 1 1 58 58 THR HG21 H 1 1.15 0.02 . 1 . . . . . . . . . 4900 1 419 . 1 1 58 58 THR HG22 H 1 1.15 0.02 . 1 . . . . . . . . . 4900 1 420 . 1 1 58 58 THR HG23 H 1 1.15 0.02 . 1 . . . . . . . . . 4900 1 421 . 1 1 58 58 THR N N 15 118.7 0.1 . 1 . . . . . . . . . 4900 1 422 . 1 1 59 59 ALA H H 1 9.76 0.02 . 1 . . . . . . . . . 4900 1 423 . 1 1 59 59 ALA HA H 1 5.18 0.02 . 1 . . . . . . . . . 4900 1 424 . 1 1 59 59 ALA HB1 H 1 0.65 0.02 . 1 . . . . . . . . . 4900 1 425 . 1 1 59 59 ALA HB2 H 1 0.65 0.02 . 1 . . . . . . . . . 4900 1 426 . 1 1 59 59 ALA HB3 H 1 0.65 0.02 . 1 . . . . . . . . . 4900 1 427 . 1 1 59 59 ALA N N 15 127.5 0.1 . 1 . . . . . . . . . 4900 1 428 . 1 1 60 60 ARG H H 1 8.38 0.02 . 1 . . . . . . . . . 4900 1 429 . 1 1 60 60 ARG HA H 1 4.61 0.02 . 1 . . . . . . . . . 4900 1 430 . 1 1 60 60 ARG HB2 H 1 1.25 0.02 . 1 . . . . . . . . . 4900 1 431 . 1 1 60 60 ARG HB3 H 1 1.25 0.02 . 1 . . . . . . . . . 4900 1 432 . 1 1 60 60 ARG HG2 H 1 1.64 0.02 . 2 . . . . . . . . . 4900 1 433 . 1 1 60 60 ARG HG3 H 1 1.74 0.02 . 2 . . . . . . . . . 4900 1 434 . 1 1 60 60 ARG HD2 H 1 3.07 0.02 . 2 . . . . . . . . . 4900 1 435 . 1 1 60 60 ARG HD3 H 1 3.12 0.02 . 2 . . . . . . . . . 4900 1 436 . 1 1 60 60 ARG HE H 1 7.23 0.02 . 1 . . . . . . . . . 4900 1 437 . 1 1 60 60 ARG N N 15 121.4 0.1 . 1 . . . . . . . . . 4900 1 438 . 1 1 60 60 ARG NE N 15 85.7 0.1 . 1 . . . . . . . . . 4900 1 439 . 1 1 61 61 PRO HA H 1 4.32 0.02 . 1 . . . . . . . . . 4900 1 440 . 1 1 61 61 PRO HB2 H 1 1.82 0.02 . 2 . . . . . . . . . 4900 1 441 . 1 1 61 61 PRO HB3 H 1 2.07 0.02 . 2 . . . . . . . . . 4900 1 442 . 1 1 61 61 PRO HG2 H 1 0.45 0.02 . 2 . . . . . . . . . 4900 1 443 . 1 1 61 61 PRO HG3 H 1 1.52 0.02 . 2 . . . . . . . . . 4900 1 444 . 1 1 61 61 PRO HD2 H 1 2.99 0.02 . 1 . . . . . . . . . 4900 1 445 . 1 1 61 61 PRO HD3 H 1 2.99 0.02 . 1 . . . . . . . . . 4900 1 446 . 1 1 62 62 ASN H H 1 9.20 0.02 . 1 . . . . . . . . . 4900 1 447 . 1 1 62 62 ASN HA H 1 4.86 0.02 . 1 . . . . . . . . . 4900 1 448 . 1 1 62 62 ASN HB2 H 1 2.18 0.02 . 2 . . . . . . . . . 4900 1 449 . 1 1 62 62 ASN HB3 H 1 3.19 0.02 . 2 . . . . . . . . . 4900 1 450 . 1 1 62 62 ASN HD21 H 1 6.66 0.02 . 2 . . . . . . . . . 4900 1 451 . 1 1 62 62 ASN HD22 H 1 7.42 0.02 . 2 . . . . . . . . . 4900 1 452 . 1 1 62 62 ASN N N 15 119.4 0.1 . 1 . . . . . . . . . 4900 1 453 . 1 1 62 62 ASN ND2 N 15 108.5 0.1 . 1 . . . . . . . . . 4900 1 454 . 1 1 63 63 GLY H H 1 7.69 0.02 . 1 . . . . . . . . . 4900 1 455 . 1 1 63 63 GLY HA2 H 1 3.79 0.02 . 2 . . . . . . . . . 4900 1 456 . 1 1 63 63 GLY HA3 H 1 4.40 0.02 . 2 . . . . . . . . . 4900 1 457 . 1 1 63 63 GLY N N 15 107.3 0.1 . 1 . . . . . . . . . 4900 1 458 . 1 1 64 64 SER H H 1 8.25 0.02 . 1 . . . . . . . . . 4900 1 459 . 1 1 64 64 SER HA H 1 4.77 0.02 . 1 . . . . . . . . . 4900 1 460 . 1 1 64 64 SER HB2 H 1 4.05 0.02 . 2 . . . . . . . . . 4900 1 461 . 1 1 64 64 SER HB3 H 1 4.12 0.02 . 2 . . . . . . . . . 4900 1 462 . 1 1 64 64 SER N N 15 115.4 0.1 . 1 . . . . . . . . . 4900 1 463 . 1 1 65 65 GLY H H 1 8.76 0.02 . 1 . . . . . . . . . 4900 1 464 . 1 1 65 65 GLY HA2 H 1 3.91 0.02 . 2 . . . . . . . . . 4900 1 465 . 1 1 65 65 GLY HA3 H 1 4.76 0.02 . 2 . . . . . . . . . 4900 1 466 . 1 1 65 65 GLY N N 15 110.9 0.1 . 1 . . . . . . . . . 4900 1 467 . 1 1 66 66 ASN H H 1 8.67 0.02 . 1 . . . . . . . . . 4900 1 468 . 1 1 66 66 ASN HA H 1 5.48 0.02 . 1 . . . . . . . . . 4900 1 469 . 1 1 66 66 ASN HB2 H 1 2.87 0.02 . 2 . . . . . . . . . 4900 1 470 . 1 1 66 66 ASN HB3 H 1 3.78 0.02 . 2 . . . . . . . . . 4900 1 471 . 1 1 66 66 ASN HD21 H 1 7.20 0.02 . 2 . . . . . . . . . 4900 1 472 . 1 1 66 66 ASN HD22 H 1 7.57 0.02 . 2 . . . . . . . . . 4900 1 473 . 1 1 66 66 ASN N N 15 115.8 0.1 . 1 . . . . . . . . . 4900 1 474 . 1 1 66 66 ASN ND2 N 15 114.0 0.1 . 1 . . . . . . . . . 4900 1 475 . 1 1 67 67 SER H H 1 8.07 0.02 . 1 . . . . . . . . . 4900 1 476 . 1 1 67 67 SER HA H 1 5.72 0.02 . 1 . . . . . . . . . 4900 1 477 . 1 1 67 67 SER HB2 H 1 3.72 0.02 . 2 . . . . . . . . . 4900 1 478 . 1 1 67 67 SER HB3 H 1 3.86 0.02 . 2 . . . . . . . . . 4900 1 479 . 1 1 67 67 SER N N 15 113.4 0.1 . 1 . . . . . . . . . 4900 1 480 . 1 1 68 68 PHE H H 1 9.14 0.02 . 1 . . . . . . . . . 4900 1 481 . 1 1 68 68 PHE HA H 1 5.06 0.02 . 1 . . . . . . . . . 4900 1 482 . 1 1 68 68 PHE HB2 H 1 2.88 0.02 . 2 . . . . . . . . . 4900 1 483 . 1 1 68 68 PHE HB3 H 1 3.42 0.02 . 2 . . . . . . . . . 4900 1 484 . 1 1 68 68 PHE HD1 H 1 6.74 0.02 . 1 . . . . . . . . . 4900 1 485 . 1 1 68 68 PHE HD2 H 1 6.74 0.02 . 1 . . . . . . . . . 4900 1 486 . 1 1 68 68 PHE HE1 H 1 6.34 0.02 . 1 . . . . . . . . . 4900 1 487 . 1 1 68 68 PHE HE2 H 1 6.34 0.02 . 1 . . . . . . . . . 4900 1 488 . 1 1 68 68 PHE HZ H 1 6.30 0.02 . 1 . . . . . . . . . 4900 1 489 . 1 1 68 68 PHE N N 15 122.7 0.1 . 1 . . . . . . . . . 4900 1 490 . 1 1 69 69 GLY H H 1 7.65 0.02 . 1 . . . . . . . . . 4900 1 491 . 1 1 69 69 GLY HA2 H 1 2.55 0.02 . 2 . . . . . . . . . 4900 1 492 . 1 1 69 69 GLY HA3 H 1 4.86 0.02 . 2 . . . . . . . . . 4900 1 493 . 1 1 69 69 GLY N N 15 107.4 0.1 . 1 . . . . . . . . . 4900 1 494 . 1 1 70 70 VAL H H 1 8.10 0.02 . 1 . . . . . . . . . 4900 1 495 . 1 1 70 70 VAL HA H 1 3.95 0.02 . 1 . . . . . . . . . 4900 1 496 . 1 1 70 70 VAL HB H 1 1.39 0.02 . 1 . . . . . . . . . 4900 1 497 . 1 1 70 70 VAL HG11 H 1 0.07 0.02 . 2 . . . . . . . . . 4900 1 498 . 1 1 70 70 VAL HG12 H 1 0.07 0.02 . 2 . . . . . . . . . 4900 1 499 . 1 1 70 70 VAL HG13 H 1 0.07 0.02 . 2 . . . . . . . . . 4900 1 500 . 1 1 70 70 VAL HG21 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 501 . 1 1 70 70 VAL HG22 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 502 . 1 1 70 70 VAL HG23 H 1 0.79 0.02 . 2 . . . . . . . . . 4900 1 503 . 1 1 70 70 VAL N N 15 117.8 0.1 . 1 . . . . . . . . . 4900 1 504 . 1 1 71 71 THR H H 1 8.44 0.02 . 1 . . . . . . . . . 4900 1 505 . 1 1 71 71 THR HA H 1 5.13 0.02 . 1 . . . . . . . . . 4900 1 506 . 1 1 71 71 THR HB H 1 3.92 0.02 . 1 . . . . . . . . . 4900 1 507 . 1 1 71 71 THR HG1 H 1 5.69 0.02 . 1 . . . . . . . . . 4900 1 508 . 1 1 71 71 THR HG21 H 1 0.95 0.02 . 1 . . . . . . . . . 4900 1 509 . 1 1 71 71 THR HG22 H 1 0.95 0.02 . 1 . . . . . . . . . 4900 1 510 . 1 1 71 71 THR HG23 H 1 0.95 0.02 . 1 . . . . . . . . . 4900 1 511 . 1 1 71 71 THR N N 15 122.3 0.1 . 1 . . . . . . . . . 4900 1 512 . 1 1 72 72 PHE H H 1 9.18 0.02 . 1 . . . . . . . . . 4900 1 513 . 1 1 72 72 PHE HA H 1 5.07 0.02 . 1 . . . . . . . . . 4900 1 514 . 1 1 72 72 PHE HB2 H 1 1.66 0.02 . 2 . . . . . . . . . 4900 1 515 . 1 1 72 72 PHE HB3 H 1 2.64 0.02 . 2 . . . . . . . . . 4900 1 516 . 1 1 72 72 PHE HD1 H 1 6.68 0.02 . 1 . . . . . . . . . 4900 1 517 . 1 1 72 72 PHE HD2 H 1 6.68 0.02 . 1 . . . . . . . . . 4900 1 518 . 1 1 72 72 PHE HE1 H 1 7.15 0.02 . 1 . . . . . . . . . 4900 1 519 . 1 1 72 72 PHE HE2 H 1 7.15 0.02 . 1 . . . . . . . . . 4900 1 520 . 1 1 72 72 PHE HZ H 1 7.24 0.02 . 1 . . . . . . . . . 4900 1 521 . 1 1 72 72 PHE N N 15 125.9 0.1 . 1 . . . . . . . . . 4900 1 522 . 1 1 73 73 TYR H H 1 9.37 0.02 . 1 . . . . . . . . . 4900 1 523 . 1 1 73 73 TYR HA H 1 4.95 0.02 . 1 . . . . . . . . . 4900 1 524 . 1 1 73 73 TYR HB2 H 1 3.04 0.02 . 2 . . . . . . . . . 4900 1 525 . 1 1 73 73 TYR HB3 H 1 3.13 0.02 . 2 . . . . . . . . . 4900 1 526 . 1 1 73 73 TYR HD1 H 1 7.19 0.02 . 1 . . . . . . . . . 4900 1 527 . 1 1 73 73 TYR HD2 H 1 7.19 0.02 . 1 . . . . . . . . . 4900 1 528 . 1 1 73 73 TYR HE1 H 1 6.86 0.02 . 1 . . . . . . . . . 4900 1 529 . 1 1 73 73 TYR HE2 H 1 6.86 0.02 . 1 . . . . . . . . . 4900 1 530 . 1 1 73 73 TYR N N 15 120.6 0.1 . 1 . . . . . . . . . 4900 1 531 . 1 1 74 74 LYS H H 1 8.01 0.02 . 1 . . . . . . . . . 4900 1 532 . 1 1 74 74 LYS HA H 1 4.54 0.02 . 1 . . . . . . . . . 4900 1 533 . 1 1 74 74 LYS HB2 H 1 1.73 0.02 . 1 . . . . . . . . . 4900 1 534 . 1 1 74 74 LYS HB3 H 1 1.73 0.02 . 1 . . . . . . . . . 4900 1 535 . 1 1 74 74 LYS HG2 H 1 1.49 0.02 . 2 . . . . . . . . . 4900 1 536 . 1 1 74 74 LYS HG3 H 1 1.95 0.02 . 2 . . . . . . . . . 4900 1 537 . 1 1 74 74 LYS HD2 H 1 1.83 0.02 . 2 . . . . . . . . . 4900 1 538 . 1 1 74 74 LYS HD3 H 1 1.73 0.02 . 2 . . . . . . . . . 4900 1 539 . 1 1 74 74 LYS HE2 H 1 2.82 0.02 . 1 . . . . . . . . . 4900 1 540 . 1 1 74 74 LYS HE3 H 1 2.82 0.02 . 1 . . . . . . . . . 4900 1 541 . 1 1 74 74 LYS N N 15 120.9 0.1 . 1 . . . . . . . . . 4900 1 542 . 1 1 75 75 ASN H H 1 9.13 0.02 . 1 . . . . . . . . . 4900 1 543 . 1 1 75 75 ASN HA H 1 4.32 0.02 . 1 . . . . . . . . . 4900 1 544 . 1 1 75 75 ASN HB2 H 1 2.58 0.02 . 2 . . . . . . . . . 4900 1 545 . 1 1 75 75 ASN HB3 H 1 2.86 0.02 . 2 . . . . . . . . . 4900 1 546 . 1 1 75 75 ASN HD21 H 1 6.74 0.02 . 2 . . . . . . . . . 4900 1 547 . 1 1 75 75 ASN HD22 H 1 7.59 0.02 . 2 . . . . . . . . . 4900 1 548 . 1 1 75 75 ASN N N 15 113.7 0.1 . 1 . . . . . . . . . 4900 1 549 . 1 1 75 75 ASN ND2 N 15 112.9 0.1 . 1 . . . . . . . . . 4900 1 550 . 1 1 76 76 GLY H H 1 8.17 0.02 . 1 . . . . . . . . . 4900 1 551 . 1 1 76 76 GLY HA2 H 1 3.68 0.02 . 2 . . . . . . . . . 4900 1 552 . 1 1 76 76 GLY HA3 H 1 4.51 0.02 . 2 . . . . . . . . . 4900 1 553 . 1 1 76 76 GLY N N 15 103.6 0.1 . 1 . . . . . . . . . 4900 1 554 . 1 1 77 77 SER H H 1 8.04 0.02 . 1 . . . . . . . . . 4900 1 555 . 1 1 77 77 SER HA H 1 4.85 0.02 . 1 . . . . . . . . . 4900 1 556 . 1 1 77 77 SER HB2 H 1 3.68 0.02 . 2 . . . . . . . . . 4900 1 557 . 1 1 77 77 SER HB3 H 1 3.85 0.02 . 2 . . . . . . . . . 4900 1 558 . 1 1 77 77 SER N N 15 115.7 0.1 . 1 . . . . . . . . . 4900 1 559 . 1 1 78 78 SER H H 1 8.80 0.02 . 1 . . . . . . . . . 4900 1 560 . 1 1 78 78 SER HA H 1 4.38 0.02 . 1 . . . . . . . . . 4900 1 561 . 1 1 78 78 SER HB2 H 1 3.64 0.02 . 2 . . . . . . . . . 4900 1 562 . 1 1 78 78 SER HB3 H 1 3.69 0.02 . 2 . . . . . . . . . 4900 1 563 . 1 1 78 78 SER N N 15 115.3 0.1 . 1 . . . . . . . . . 4900 1 564 . 1 1 79 79 ALA H H 1 7.81 0.02 . 1 . . . . . . . . . 4900 1 565 . 1 1 79 79 ALA HA H 1 4.11 0.02 . 1 . . . . . . . . . 4900 1 566 . 1 1 79 79 ALA HB1 H 1 1.24 0.02 . 1 . . . . . . . . . 4900 1 567 . 1 1 79 79 ALA HB2 H 1 1.24 0.02 . 1 . . . . . . . . . 4900 1 568 . 1 1 79 79 ALA HB3 H 1 1.24 0.02 . 1 . . . . . . . . . 4900 1 569 . 1 1 79 79 ALA N N 15 125.2 0.1 . 1 . . . . . . . . . 4900 1 570 . 1 1 80 80 THR H H 1 8.83 0.02 . 1 . . . . . . . . . 4900 1 571 . 1 1 80 80 THR HA H 1 3.95 0.02 . 1 . . . . . . . . . 4900 1 572 . 1 1 80 80 THR HB H 1 3.95 0.02 . 1 . . . . . . . . . 4900 1 573 . 1 1 80 80 THR HG21 H 1 1.15 0.02 . 1 . . . . . . . . . 4900 1 574 . 1 1 80 80 THR HG22 H 1 1.15 0.02 . 1 . . . . . . . . . 4900 1 575 . 1 1 80 80 THR HG23 H 1 1.15 0.02 . 1 . . . . . . . . . 4900 1 576 . 1 1 80 80 THR N N 15 121.6 0.1 . 1 . . . . . . . . . 4900 1 577 . 1 1 81 81 PRO HA H 1 4.22 0.02 . 1 . . . . . . . . . 4900 1 578 . 1 1 81 81 PRO HB2 H 1 1.79 0.02 . 1 . . . . . . . . . 4900 1 579 . 1 1 81 81 PRO HB3 H 1 1.79 0.02 . 1 . . . . . . . . . 4900 1 580 . 1 1 81 81 PRO HG2 H 1 0.07 0.02 . 2 . . . . . . . . . 4900 1 581 . 1 1 81 81 PRO HG3 H 1 1.67 0.02 . 2 . . . . . . . . . 4900 1 582 . 1 1 81 81 PRO HD2 H 1 3.20 0.02 . 2 . . . . . . . . . 4900 1 583 . 1 1 81 81 PRO HD3 H 1 4.16 0.02 . 2 . . . . . . . . . 4900 1 584 . 1 1 82 82 GLY H H 1 8.57 0.02 . 1 . . . . . . . . . 4900 1 585 . 1 1 82 82 GLY HA2 H 1 3.77 0.02 . 2 . . . . . . . . . 4900 1 586 . 1 1 82 82 GLY HA3 H 1 4.12 0.02 . 2 . . . . . . . . . 4900 1 587 . 1 1 82 82 GLY N N 15 115.7 0.1 . 1 . . . . . . . . . 4900 1 588 . 1 1 83 83 ALA H H 1 8.30 0.02 . 1 . . . . . . . . . 4900 1 589 . 1 1 83 83 ALA HA H 1 5.63 0.02 . 1 . . . . . . . . . 4900 1 590 . 1 1 83 83 ALA HB1 H 1 1.09 0.02 . 1 . . . . . . . . . 4900 1 591 . 1 1 83 83 ALA HB2 H 1 1.09 0.02 . 1 . . . . . . . . . 4900 1 592 . 1 1 83 83 ALA HB3 H 1 1.09 0.02 . 1 . . . . . . . . . 4900 1 593 . 1 1 83 83 ALA N N 15 122.3 0.1 . 1 . . . . . . . . . 4900 1 594 . 1 1 84 84 THR H H 1 8.43 0.02 . 1 . . . . . . . . . 4900 1 595 . 1 1 84 84 THR HA H 1 4.54 0.02 . 1 . . . . . . . . . 4900 1 596 . 1 1 84 84 THR HB H 1 4.26 0.02 . 1 . . . . . . . . . 4900 1 597 . 1 1 84 84 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . . 4900 1 598 . 1 1 84 84 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . . 4900 1 599 . 1 1 84 84 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . . 4900 1 600 . 1 1 84 84 THR N N 15 113.0 0.1 . 1 . . . . . . . . . 4900 1 601 . 1 1 85 85 CYS H H 1 9.08 0.02 . 1 . . . . . . . . . 4900 1 602 . 1 1 85 85 CYS HA H 1 5.12 0.02 . 1 . . . . . . . . . 4900 1 603 . 1 1 85 85 CYS HB2 H 1 2.50 0.02 . 2 . . . . . . . . . 4900 1 604 . 1 1 85 85 CYS HB3 H 1 3.09 0.02 . 2 . . . . . . . . . 4900 1 605 . 1 1 85 85 CYS N N 15 122.8 0.1 . 1 . . . . . . . . . 4900 1 606 . 1 1 86 86 ALA H H 1 8.99 0.02 . 1 . . . . . . . . . 4900 1 607 . 1 1 86 86 ALA HA H 1 4.95 0.02 . 1 . . . . . . . . . 4900 1 608 . 1 1 86 86 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . . 4900 1 609 . 1 1 86 86 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . . 4900 1 610 . 1 1 86 86 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . . 4900 1 611 . 1 1 86 86 ALA N N 15 132.6 0.1 . 1 . . . . . . . . . 4900 1 612 . 1 1 87 87 THR H H 1 8.44 0.02 . 1 . . . . . . . . . 4900 1 613 . 1 1 87 87 THR HA H 1 4.72 0.02 . 1 . . . . . . . . . 4900 1 614 . 1 1 87 87 THR HB H 1 4.38 0.02 . 1 . . . . . . . . . 4900 1 615 . 1 1 87 87 THR HG21 H 1 1.09 0.02 . 1 . . . . . . . . . 4900 1 616 . 1 1 87 87 THR HG22 H 1 1.09 0.02 . 1 . . . . . . . . . 4900 1 617 . 1 1 87 87 THR HG23 H 1 1.09 0.02 . 1 . . . . . . . . . 4900 1 618 . 1 1 87 87 THR N N 15 111.3 0.1 . 1 . . . . . . . . . 4900 1 619 . 1 1 88 88 GLY H H 1 7.82 0.02 . 1 . . . . . . . . . 4900 1 620 . 1 1 88 88 GLY HA2 H 1 3.67 0.02 . 2 . . . . . . . . . 4900 1 621 . 1 1 88 88 GLY HA3 H 1 3.83 0.02 . 2 . . . . . . . . . 4900 1 622 . 1 1 88 88 GLY N N 15 116.5 0.1 . 1 . . . . . . . . . 4900 1 stop_ save_