data_4623 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4623 _Entry.Title ; Internal xylan binding domain from C. fimi Xyn10A, R262G mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-07-14 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-09-07 _Entry.Original_release_date 2000-09-07 _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 P. Simpson . J. . . 4623 2 X. Hefang . . . . 4623 3 D. Bolam . N. . . 4623 4 H. Gilbert . J. . . 4623 5 M. Williamson . P. . . 4623 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4623 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 97 4623 '1H chemical shifts' 517 4623 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 . . 2001-02-15 . original BMRB . 4623 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1E5C 'BMRB Entry Tracking System' 4623 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4623 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20576276 _Citation.DOI . _Citation.PubMed_ID 10973978 _Citation.Full_citation . _Citation.Title ; The Structural Basis for the Ligand Specificity of Family 2 Carbohydrate-binding Modules ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 275 _Citation.Journal_issue 52 _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 41137 _Citation.Page_last 41142 _Citation.Year 2000 _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 P. Simpson . J. . . 4623 1 2 H. Xie . . . . 4623 1 3 D. Bolam . N. . . 4623 1 4 H. Gilbert . J. . . 4623 1 5 M. Williamson . P. . . 4623 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BETA-SHEET 4623 1 HYDROLASE 4623 1 'XYLAN BINDING DOMAIN' 4623 1 XYLANASE 4623 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Xyn10A _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Xyn10A _Assembly.Entry_ID 4623 _Assembly.ID 1 _Assembly.Name 'XYLANASE D' _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 3.2.1.8 _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 4623 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 Xyn10A 1 $Xyn10A . . . native . . . . . 4623 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 3 3 SG . 1 . 1 CYS 84 84 SG . . . . . . . . . . . . 4623 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 1E5B . . . . . . 4623 1 yes PDB 1E5C . . . . . . 4623 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'XYLANASE D' abbreviation 4623 1 'XYLANASE D' system 4623 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Xyn10A _Entity.Sf_category entity _Entity.Sf_framecode Xyn10A _Entity.Entry_ID 4623 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'XYLANASE D' _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 ; TGCSVTATRAEEWSDGFNVT YSVSGSSAWTVNLALNGSQT IQASWNANVTGSGSTRTVTP NGSGNTFGVTVMKNGSSTTP AATCAGS ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 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 BMRB 4241 . 'xylanase D' . . . . . 100.00 87 98.85 98.85 2.91e-39 . . . . 4623 1 2 no PDB 1E5B . 'Internal Xylan Binding Domain From C. Fimi Xyn10a, R262g Mutant' . . . . . 100.00 87 100.00 100.00 4.88e-40 . . . . 4623 1 3 no PDB 1E5C . 'Internal Xylan Binding Domain From C. Fimi Xyn10a, R262g Mutant' . . . . . 100.00 87 100.00 100.00 4.88e-40 . . . . 4623 1 4 no PDB 1XBD . 'Internal Xylan Binding Domain From Cellulomonas Fimi Xylanase D, Nmr, 5 Structures' . . . . . 100.00 87 98.85 98.85 2.91e-39 . . . . 4623 1 5 no PDB 2XBD . 'Internal Xylan Binding Domain From Cellulomonas Fimi Xylanase D, Nmr, Minimized Average Structure' . . . . . 100.00 87 98.85 98.85 2.91e-39 . . . . 4623 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID R262G variant 4623 1 'XYLANASE D' common 4623 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 THR . 4623 1 2 2 GLY . 4623 1 3 3 CYS . 4623 1 4 4 SER . 4623 1 5 5 VAL . 4623 1 6 6 THR . 4623 1 7 7 ALA . 4623 1 8 8 THR . 4623 1 9 9 ARG . 4623 1 10 10 ALA . 4623 1 11 11 GLU . 4623 1 12 12 GLU . 4623 1 13 13 TRP . 4623 1 14 14 SER . 4623 1 15 15 ASP . 4623 1 16 16 GLY . 4623 1 17 17 PHE . 4623 1 18 18 ASN . 4623 1 19 19 VAL . 4623 1 20 20 THR . 4623 1 21 21 TYR . 4623 1 22 22 SER . 4623 1 23 23 VAL . 4623 1 24 24 SER . 4623 1 25 25 GLY . 4623 1 26 26 SER . 4623 1 27 27 SER . 4623 1 28 28 ALA . 4623 1 29 29 TRP . 4623 1 30 30 THR . 4623 1 31 31 VAL . 4623 1 32 32 ASN . 4623 1 33 33 LEU . 4623 1 34 34 ALA . 4623 1 35 35 LEU . 4623 1 36 36 ASN . 4623 1 37 37 GLY . 4623 1 38 38 SER . 4623 1 39 39 GLN . 4623 1 40 40 THR . 4623 1 41 41 ILE . 4623 1 42 42 GLN . 4623 1 43 43 ALA . 4623 1 44 44 SER . 4623 1 45 45 TRP . 4623 1 46 46 ASN . 4623 1 47 47 ALA . 4623 1 48 48 ASN . 4623 1 49 49 VAL . 4623 1 50 50 THR . 4623 1 51 51 GLY . 4623 1 52 52 SER . 4623 1 53 53 GLY . 4623 1 54 54 SER . 4623 1 55 55 THR . 4623 1 56 56 ARG . 4623 1 57 57 THR . 4623 1 58 58 VAL . 4623 1 59 59 THR . 4623 1 60 60 PRO . 4623 1 61 61 ASN . 4623 1 62 62 GLY . 4623 1 63 63 SER . 4623 1 64 64 GLY . 4623 1 65 65 ASN . 4623 1 66 66 THR . 4623 1 67 67 PHE . 4623 1 68 68 GLY . 4623 1 69 69 VAL . 4623 1 70 70 THR . 4623 1 71 71 VAL . 4623 1 72 72 MET . 4623 1 73 73 LYS . 4623 1 74 74 ASN . 4623 1 75 75 GLY . 4623 1 76 76 SER . 4623 1 77 77 SER . 4623 1 78 78 THR . 4623 1 79 79 THR . 4623 1 80 80 PRO . 4623 1 81 81 ALA . 4623 1 82 82 ALA . 4623 1 83 83 THR . 4623 1 84 84 CYS . 4623 1 85 85 ALA . 4623 1 86 86 GLY . 4623 1 87 87 SER . 4623 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 4623 1 . GLY 2 2 4623 1 . CYS 3 3 4623 1 . SER 4 4 4623 1 . VAL 5 5 4623 1 . THR 6 6 4623 1 . ALA 7 7 4623 1 . THR 8 8 4623 1 . ARG 9 9 4623 1 . ALA 10 10 4623 1 . GLU 11 11 4623 1 . GLU 12 12 4623 1 . TRP 13 13 4623 1 . SER 14 14 4623 1 . ASP 15 15 4623 1 . GLY 16 16 4623 1 . PHE 17 17 4623 1 . ASN 18 18 4623 1 . VAL 19 19 4623 1 . THR 20 20 4623 1 . TYR 21 21 4623 1 . SER 22 22 4623 1 . VAL 23 23 4623 1 . SER 24 24 4623 1 . GLY 25 25 4623 1 . SER 26 26 4623 1 . SER 27 27 4623 1 . ALA 28 28 4623 1 . TRP 29 29 4623 1 . THR 30 30 4623 1 . VAL 31 31 4623 1 . ASN 32 32 4623 1 . LEU 33 33 4623 1 . ALA 34 34 4623 1 . LEU 35 35 4623 1 . ASN 36 36 4623 1 . GLY 37 37 4623 1 . SER 38 38 4623 1 . GLN 39 39 4623 1 . THR 40 40 4623 1 . ILE 41 41 4623 1 . GLN 42 42 4623 1 . ALA 43 43 4623 1 . SER 44 44 4623 1 . TRP 45 45 4623 1 . ASN 46 46 4623 1 . ALA 47 47 4623 1 . ASN 48 48 4623 1 . VAL 49 49 4623 1 . THR 50 50 4623 1 . GLY 51 51 4623 1 . SER 52 52 4623 1 . GLY 53 53 4623 1 . SER 54 54 4623 1 . THR 55 55 4623 1 . ARG 56 56 4623 1 . THR 57 57 4623 1 . VAL 58 58 4623 1 . THR 59 59 4623 1 . PRO 60 60 4623 1 . ASN 61 61 4623 1 . GLY 62 62 4623 1 . SER 63 63 4623 1 . GLY 64 64 4623 1 . ASN 65 65 4623 1 . THR 66 66 4623 1 . PHE 67 67 4623 1 . GLY 68 68 4623 1 . VAL 69 69 4623 1 . THR 70 70 4623 1 . VAL 71 71 4623 1 . MET 72 72 4623 1 . LYS 73 73 4623 1 . ASN 74 74 4623 1 . GLY 75 75 4623 1 . SER 76 76 4623 1 . SER 77 77 4623 1 . THR 78 78 4623 1 . THR 79 79 4623 1 . PRO 80 80 4623 1 . ALA 81 81 4623 1 . ALA 82 82 4623 1 . THR 83 83 4623 1 . CYS 84 84 4623 1 . ALA 85 85 4623 1 . GLY 86 86 4623 1 . SER 87 87 4623 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 4623 _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 $Xyn10A . 1708 organism . 'Cellulomonas fimi' . . . Bacteria . Cellulomonas fimi JM83 . . . . . . . . . . . . 4623 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 4623 _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 $Xyn10A . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli JM83 . . . . . . . . . 4623 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4623 _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 D' [U-15N] . . 1 $Xyn10A . . 1.5 . . mM . . . . 4623 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4623 _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 . pH 4623 1 temperature 310 . K 4623 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4623 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4623 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 4623 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4623 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 4623 1 2 spectrometer_2 Bruker DRX . 600 . . . 4623 1 3 spectrometer_3 Bruker DRX . 750 . . . 4623 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 4623 _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 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 3 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 4 E.COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 5 HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 6 NOESY-HMQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 7 TOCSY-HMQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 8 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 9 HNHB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4623 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4623 _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 TSP 'methyl protons' . . . . ppm 0 internal direct . . internal . . . 4623 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 4623 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4623 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 TOCSY 1 $sample_1 . 4623 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 2 2 GLY H H 1 8.32 0.01 . 1 . . . . . . . . . 4623 1 2 . 1 1 2 2 GLY HA2 H 1 4.01 0.01 . 2 . . . . . . . . . 4623 1 3 . 1 1 2 2 GLY HA3 H 1 4.13 0.01 . 2 . . . . . . . . . 4623 1 4 . 1 1 2 2 GLY N N 15 110.9 0.1 . 1 . . . . . . . . . 4623 1 5 . 1 1 3 3 CYS H H 1 8.16 0.01 . 1 . . . . . . . . . 4623 1 6 . 1 1 3 3 CYS HA H 1 5.11 0.01 . 1 . . . . . . . . . 4623 1 7 . 1 1 3 3 CYS HB2 H 1 3.16 0.01 . 1 . . . . . . . . . 4623 1 8 . 1 1 3 3 CYS HB3 H 1 3.34 0.01 . 1 . . . . . . . . . 4623 1 9 . 1 1 3 3 CYS N N 15 116.7 0.1 . 1 . . . . . . . . . 4623 1 10 . 1 1 4 4 SER H H 1 8.71 0.01 . 1 . . . . . . . . . 4623 1 11 . 1 1 4 4 SER HA H 1 4.84 0.01 . 1 . . . . . . . . . 4623 1 12 . 1 1 4 4 SER HB2 H 1 3.77 0.01 . 1 . . . . . . . . . 4623 1 13 . 1 1 4 4 SER HB3 H 1 3.77 0.01 . 1 . . . . . . . . . 4623 1 14 . 1 1 4 4 SER N N 15 117.8 0.1 . 1 . . . . . . . . . 4623 1 15 . 1 1 5 5 VAL H H 1 8.70 0.01 . 1 . . . . . . . . . 4623 1 16 . 1 1 5 5 VAL HA H 1 5.18 0.01 . 1 . . . . . . . . . 4623 1 17 . 1 1 5 5 VAL HB H 1 1.73 0.01 . 1 . . . . . . . . . 4623 1 18 . 1 1 5 5 VAL HG11 H 1 0.68 0.01 . 1 . . . . . . . . . 4623 1 19 . 1 1 5 5 VAL HG12 H 1 0.68 0.01 . 1 . . . . . . . . . 4623 1 20 . 1 1 5 5 VAL HG13 H 1 0.68 0.01 . 1 . . . . . . . . . 4623 1 21 . 1 1 5 5 VAL HG21 H 1 0.77 0.01 . 1 . . . . . . . . . 4623 1 22 . 1 1 5 5 VAL HG22 H 1 0.77 0.01 . 1 . . . . . . . . . 4623 1 23 . 1 1 5 5 VAL HG23 H 1 0.77 0.01 . 1 . . . . . . . . . 4623 1 24 . 1 1 5 5 VAL N N 15 120.8 0.1 . 1 . . . . . . . . . 4623 1 25 . 1 1 6 6 THR H H 1 8.56 0.01 . 1 . . . . . . . . . 4623 1 26 . 1 1 6 6 THR HA H 1 4.61 0.01 . 1 . . . . . . . . . 4623 1 27 . 1 1 6 6 THR HB H 1 3.98 0.01 . 1 . . . . . . . . . 4623 1 28 . 1 1 6 6 THR HG21 H 1 1.15 0.01 . 1 . . . . . . . . . 4623 1 29 . 1 1 6 6 THR HG22 H 1 1.15 0.01 . 1 . . . . . . . . . 4623 1 30 . 1 1 6 6 THR HG23 H 1 1.15 0.01 . 1 . . . . . . . . . 4623 1 31 . 1 1 6 6 THR N N 15 121.8 0.1 . 1 . . . . . . . . . 4623 1 32 . 1 1 7 7 ALA H H 1 8.74 0.01 . 1 . . . . . . . . . 4623 1 33 . 1 1 7 7 ALA HA H 1 4.75 0.01 . 1 . . . . . . . . . 4623 1 34 . 1 1 7 7 ALA HB1 H 1 1.07 0.01 . 1 . . . . . . . . . 4623 1 35 . 1 1 7 7 ALA HB2 H 1 1.07 0.01 . 1 . . . . . . . . . 4623 1 36 . 1 1 7 7 ALA HB3 H 1 1.07 0.01 . 1 . . . . . . . . . 4623 1 37 . 1 1 7 7 ALA N N 15 129.1 0.1 . 1 . . . . . . . . . 4623 1 38 . 1 1 8 8 THR H H 1 8.90 0.01 . 1 . . . . . . . . . 4623 1 39 . 1 1 8 8 THR HA H 1 4.35 0.01 . 1 . . . . . . . . . 4623 1 40 . 1 1 8 8 THR HB H 1 3.84 0.01 . 1 . . . . . . . . . 4623 1 41 . 1 1 8 8 THR HG21 H 1 1.14 0.01 . 1 . . . . . . . . . 4623 1 42 . 1 1 8 8 THR HG22 H 1 1.14 0.01 . 1 . . . . . . . . . 4623 1 43 . 1 1 8 8 THR HG23 H 1 1.14 0.01 . 1 . . . . . . . . . 4623 1 44 . 1 1 8 8 THR N N 15 118.9 0.1 . 1 . . . . . . . . . 4623 1 45 . 1 1 9 9 ARG H H 1 8.81 0.01 . 1 . . . . . . . . . 4623 1 46 . 1 1 9 9 ARG HA H 1 4.32 0.01 . 1 . . . . . . . . . 4623 1 47 . 1 1 9 9 ARG HB2 H 1 1.70 0.01 . 1 . . . . . . . . . 4623 1 48 . 1 1 9 9 ARG HB3 H 1 2.00 0.01 . 1 . . . . . . . . . 4623 1 49 . 1 1 9 9 ARG HG2 H 1 1.44 0.01 . 2 . . . . . . . . . 4623 1 50 . 1 1 9 9 ARG HG3 H 1 1.63 0.01 . 2 . . . . . . . . . 4623 1 51 . 1 1 9 9 ARG HD2 H 1 3.00 0.01 . 1 . . . . . . . . . 4623 1 52 . 1 1 9 9 ARG HD3 H 1 3.00 0.01 . 1 . . . . . . . . . 4623 1 53 . 1 1 9 9 ARG HE H 1 7.32 0.01 . 1 . . . . . . . . . 4623 1 54 . 1 1 9 9 ARG N N 15 128.5 0.1 . 1 . . . . . . . . . 4623 1 55 . 1 1 10 10 ALA H H 1 8.60 0.01 . 1 . . . . . . . . . 4623 1 56 . 1 1 10 10 ALA HA H 1 4.71 0.01 . 1 . . . . . . . . . 4623 1 57 . 1 1 10 10 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . . 4623 1 58 . 1 1 10 10 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . . 4623 1 59 . 1 1 10 10 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . . 4623 1 60 . 1 1 10 10 ALA N N 15 130.7 0.1 . 1 . . . . . . . . . 4623 1 61 . 1 1 11 11 GLU H H 1 8.90 0.01 . 1 . . . . . . . . . 4623 1 62 . 1 1 11 11 GLU HA H 1 4.29 0.01 . 1 . . . . . . . . . 4623 1 63 . 1 1 11 11 GLU HB2 H 1 2.24 0.01 . 2 . . . . . . . . . 4623 1 64 . 1 1 11 11 GLU HB3 H 1 2.41 0.01 . 2 . . . . . . . . . 4623 1 65 . 1 1 11 11 GLU HG2 H 1 2.45 0.01 . 2 . . . . . . . . . 4623 1 66 . 1 1 11 11 GLU HG3 H 1 2.62 0.01 . 2 . . . . . . . . . 4623 1 67 . 1 1 11 11 GLU N N 15 121.7 0.1 . 1 . . . . . . . . . 4623 1 68 . 1 1 12 12 GLU H H 1 8.43 0.01 . 1 . . . . . . . . . 4623 1 69 . 1 1 12 12 GLU HA H 1 4.64 0.01 . 1 . . . . . . . . . 4623 1 70 . 1 1 12 12 GLU HB2 H 1 1.95 0.01 . 2 . . . . . . . . . 4623 1 71 . 1 1 12 12 GLU HB3 H 1 2.04 0.01 . 2 . . . . . . . . . 4623 1 72 . 1 1 12 12 GLU HG2 H 1 2.26 0.01 . 2 . . . . . . . . . 4623 1 73 . 1 1 12 12 GLU HG3 H 1 2.30 0.01 . 2 . . . . . . . . . 4623 1 74 . 1 1 12 12 GLU N N 15 119.4 0.1 . 1 . . . . . . . . . 4623 1 75 . 1 1 13 13 TRP H H 1 8.63 0.01 . 1 . . . . . . . . . 4623 1 76 . 1 1 13 13 TRP HA H 1 5.21 0.01 . 1 . . . . . . . . . 4623 1 77 . 1 1 13 13 TRP HB2 H 1 3.55 0.01 . 1 . . . . . . . . . 4623 1 78 . 1 1 13 13 TRP HB3 H 1 3.60 0.01 . 1 . . . . . . . . . 4623 1 79 . 1 1 13 13 TRP HD1 H 1 7.62 0.01 . 1 . . . . . . . . . 4623 1 80 . 1 1 13 13 TRP HE1 H 1 10.10 0.01 . 1 . . . . . . . . . 4623 1 81 . 1 1 13 13 TRP HE3 H 1 7.28 0.01 . 1 . . . . . . . . . 4623 1 82 . 1 1 13 13 TRP HZ2 H 1 7.17 0.01 . 1 . . . . . . . . . 4623 1 83 . 1 1 13 13 TRP HZ3 H 1 7.28 0.01 . 1 . . . . . . . . . 4623 1 84 . 1 1 13 13 TRP HH2 H 1 6.94 0.01 . 1 . . . . . . . . . 4623 1 85 . 1 1 13 13 TRP N N 15 126.8 0.1 . 1 . . . . . . . . . 4623 1 86 . 1 1 13 13 TRP NE1 N 15 129.8 0.1 . 1 . . . . . . . . . 4623 1 87 . 1 1 14 14 SER H H 1 8.83 0.01 . 1 . . . . . . . . . 4623 1 88 . 1 1 14 14 SER HA H 1 4.14 0.01 . 1 . . . . . . . . . 4623 1 89 . 1 1 14 14 SER HB2 H 1 4.06 0.01 . 1 . . . . . . . . . 4623 1 90 . 1 1 14 14 SER HB3 H 1 4.06 0.01 . 1 . . . . . . . . . 4623 1 91 . 1 1 14 14 SER N N 15 115.2 0.1 . 1 . . . . . . . . . 4623 1 92 . 1 1 15 15 ASP H H 1 7.71 0.01 . 1 . . . . . . . . . 4623 1 93 . 1 1 15 15 ASP HA H 1 4.96 0.01 . 1 . . . . . . . . . 4623 1 94 . 1 1 15 15 ASP HB2 H 1 2.85 0.01 . 2 . . . . . . . . . 4623 1 95 . 1 1 15 15 ASP HB3 H 1 2.94 0.01 . 2 . . . . . . . . . 4623 1 96 . 1 1 15 15 ASP N N 15 114.4 0.1 . 1 . . . . . . . . . 4623 1 97 . 1 1 16 16 GLY H H 1 6.43 0.01 . 1 . . . . . . . . . 4623 1 98 . 1 1 16 16 GLY HA2 H 1 3.54 0.01 . 2 . . . . . . . . . 4623 1 99 . 1 1 16 16 GLY HA3 H 1 4.75 0.01 . 2 . . . . . . . . . 4623 1 100 . 1 1 16 16 GLY N N 15 108.7 0.1 . 1 . . . . . . . . . 4623 1 101 . 1 1 17 17 PHE H H 1 8.11 0.01 . 1 . . . . . . . . . 4623 1 102 . 1 1 17 17 PHE HA H 1 4.37 0.01 . 1 . . . . . . . . . 4623 1 103 . 1 1 17 17 PHE HB2 H 1 3.04 0.01 . 1 . . . . . . . . . 4623 1 104 . 1 1 17 17 PHE HB3 H 1 3.04 0.01 . 1 . . . . . . . . . 4623 1 105 . 1 1 17 17 PHE HD1 H 1 6.63 0.01 . 1 . . . . . . . . . 4623 1 106 . 1 1 17 17 PHE HD2 H 1 6.63 0.01 . 1 . . . . . . . . . 4623 1 107 . 1 1 17 17 PHE HE1 H 1 6.88 0.01 . 1 . . . . . . . . . 4623 1 108 . 1 1 17 17 PHE HE2 H 1 6.88 0.01 . 1 . . . . . . . . . 4623 1 109 . 1 1 17 17 PHE HZ H 1 7.05 0.01 . 1 . . . . . . . . . 4623 1 110 . 1 1 17 17 PHE N N 15 111.8 0.1 . 1 . . . . . . . . . 4623 1 111 . 1 1 18 18 ASN H H 1 9.11 0.01 . 1 . . . . . . . . . 4623 1 112 . 1 1 18 18 ASN HA H 1 6.26 0.01 . 1 . . . . . . . . . 4623 1 113 . 1 1 18 18 ASN HB2 H 1 3.07 0.01 . 1 . . . . . . . . . 4623 1 114 . 1 1 18 18 ASN HB3 H 1 3.18 0.01 . 1 . . . . . . . . . 4623 1 115 . 1 1 18 18 ASN HD21 H 1 7.92 0.01 . 1 . . . . . . . . . 4623 1 116 . 1 1 18 18 ASN HD22 H 1 7.16 0.01 . 1 . . . . . . . . . 4623 1 117 . 1 1 18 18 ASN N N 15 118.5 0.1 . 1 . . . . . . . . . 4623 1 118 . 1 1 18 18 ASN ND2 N 15 111.0 0.1 . 1 . . . . . . . . . 4623 1 119 . 1 1 19 19 VAL H H 1 8.94 0.01 . 1 . . . . . . . . . 4623 1 120 . 1 1 19 19 VAL HA H 1 4.62 0.01 . 1 . . . . . . . . . 4623 1 121 . 1 1 19 19 VAL HB H 1 1.77 0.01 . 1 . . . . . . . . . 4623 1 122 . 1 1 19 19 VAL HG11 H 1 0.38 0.01 . 1 . . . . . . . . . 4623 1 123 . 1 1 19 19 VAL HG12 H 1 0.38 0.01 . 1 . . . . . . . . . 4623 1 124 . 1 1 19 19 VAL HG13 H 1 0.38 0.01 . 1 . . . . . . . . . 4623 1 125 . 1 1 19 19 VAL HG21 H 1 0.84 0.01 . 1 . . . . . . . . . 4623 1 126 . 1 1 19 19 VAL HG22 H 1 0.84 0.01 . 1 . . . . . . . . . 4623 1 127 . 1 1 19 19 VAL HG23 H 1 0.84 0.01 . 1 . . . . . . . . . 4623 1 128 . 1 1 19 19 VAL N N 15 120.3 0.1 . 1 . . . . . . . . . 4623 1 129 . 1 1 20 20 THR H H 1 8.51 0.01 . 1 . . . . . . . . . 4623 1 130 . 1 1 20 20 THR HA H 1 4.84 0.01 . 1 . . . . . . . . . 4623 1 131 . 1 1 20 20 THR HB H 1 3.87 0.01 . 1 . . . . . . . . . 4623 1 132 . 1 1 20 20 THR HG21 H 1 1.08 0.01 . 1 . . . . . . . . . 4623 1 133 . 1 1 20 20 THR HG22 H 1 1.08 0.01 . 1 . . . . . . . . . 4623 1 134 . 1 1 20 20 THR HG23 H 1 1.08 0.01 . 1 . . . . . . . . . 4623 1 135 . 1 1 20 20 THR N N 15 120.3 0.1 . 1 . . . . . . . . . 4623 1 136 . 1 1 21 21 TYR H H 1 9.02 0.01 . 1 . . . . . . . . . 4623 1 137 . 1 1 21 21 TYR HA H 1 5.02 0.01 . 1 . . . . . . . . . 4623 1 138 . 1 1 21 21 TYR HB2 H 1 0.80 0.01 . 1 . . . . . . . . . 4623 1 139 . 1 1 21 21 TYR HB3 H 1 1.77 0.01 . 1 . . . . . . . . . 4623 1 140 . 1 1 21 21 TYR HD1 H 1 6.28 0.01 . 1 . . . . . . . . . 4623 1 141 . 1 1 21 21 TYR HD2 H 1 6.28 0.01 . 1 . . . . . . . . . 4623 1 142 . 1 1 21 21 TYR HE1 H 1 6.41 0.01 . 1 . . . . . . . . . 4623 1 143 . 1 1 21 21 TYR HE2 H 1 6.41 0.01 . 1 . . . . . . . . . 4623 1 144 . 1 1 21 21 TYR HH H 1 7.83 0.01 . 1 . . . . . . . . . 4623 1 145 . 1 1 21 21 TYR N N 15 125.4 0.1 . 1 . . . . . . . . . 4623 1 146 . 1 1 22 22 SER H H 1 8.35 0.01 . 1 . . . . . . . . . 4623 1 147 . 1 1 22 22 SER HA H 1 5.15 0.01 . 1 . . . . . . . . . 4623 1 148 . 1 1 22 22 SER HB2 H 1 3.49 0.01 . 2 . . . . . . . . . 4623 1 149 . 1 1 22 22 SER HB3 H 1 3.66 0.01 . 2 . . . . . . . . . 4623 1 150 . 1 1 22 22 SER N N 15 114.7 0.1 . 1 . . . . . . . . . 4623 1 151 . 1 1 23 23 VAL H H 1 8.91 0.01 . 1 . . . . . . . . . 4623 1 152 . 1 1 23 23 VAL HA H 1 4.48 0.01 . 1 . . . . . . . . . 4623 1 153 . 1 1 23 23 VAL HB H 1 1.17 0.01 . 1 . . . . . . . . . 4623 1 154 . 1 1 23 23 VAL HG11 H 1 0.26 0.01 . 1 . . . . . . . . . 4623 1 155 . 1 1 23 23 VAL HG12 H 1 0.26 0.01 . 1 . . . . . . . . . 4623 1 156 . 1 1 23 23 VAL HG13 H 1 0.26 0.01 . 1 . . . . . . . . . 4623 1 157 . 1 1 23 23 VAL HG21 H 1 -0.28 0.01 . 1 . . . . . . . . . 4623 1 158 . 1 1 23 23 VAL HG22 H 1 -0.28 0.01 . 1 . . . . . . . . . 4623 1 159 . 1 1 23 23 VAL HG23 H 1 -0.28 0.01 . 1 . . . . . . . . . 4623 1 160 . 1 1 23 23 VAL N N 15 129.5 0.1 . 1 . . . . . . . . . 4623 1 161 . 1 1 24 24 SER H H 1 9.02 0.01 . 1 . . . . . . . . . 4623 1 162 . 1 1 24 24 SER HA H 1 4.79 0.01 . 1 . . . . . . . . . 4623 1 163 . 1 1 24 24 SER HB2 H 1 3.72 0.01 . 1 . . . . . . . . . 4623 1 164 . 1 1 24 24 SER HB3 H 1 3.72 0.01 . 1 . . . . . . . . . 4623 1 165 . 1 1 24 24 SER N N 15 122.9 0.1 . 1 . . . . . . . . . 4623 1 166 . 1 1 25 25 GLY H H 1 8.46 0.01 . 1 . . . . . . . . . 4623 1 167 . 1 1 25 25 GLY HA2 H 1 3.65 0.01 . 1 . . . . . . . . . 4623 1 168 . 1 1 25 25 GLY HA3 H 1 4.45 0.01 . 1 . . . . . . . . . 4623 1 169 . 1 1 25 25 GLY N N 15 110.4 0.1 . 1 . . . . . . . . . 4623 1 170 . 1 1 26 26 SER H H 1 7.53 0.01 . 1 . . . . . . . . . 4623 1 171 . 1 1 26 26 SER HA H 1 4.58 0.01 . 1 . . . . . . . . . 4623 1 172 . 1 1 26 26 SER HB2 H 1 3.51 0.01 . 2 . . . . . . . . . 4623 1 173 . 1 1 26 26 SER HB3 H 1 4.03 0.01 . 2 . . . . . . . . . 4623 1 174 . 1 1 26 26 SER N N 15 112.8 0.1 . 1 . . . . . . . . . 4623 1 175 . 1 1 27 27 SER H H 1 8.76 0.01 . 1 . . . . . . . . . 4623 1 176 . 1 1 27 27 SER HA H 1 4.95 0.01 . 1 . . . . . . . . . 4623 1 177 . 1 1 27 27 SER HB2 H 1 4.06 0.01 . 1 . . . . . . . . . 4623 1 178 . 1 1 27 27 SER HB3 H 1 4.06 0.01 . 1 . . . . . . . . . 4623 1 179 . 1 1 27 27 SER N N 15 118.8 0.1 . 1 . . . . . . . . . 4623 1 180 . 1 1 28 28 ALA H H 1 8.40 0.01 . 1 . . . . . . . . . 4623 1 181 . 1 1 28 28 ALA HA H 1 4.46 0.01 . 1 . . . . . . . . . 4623 1 182 . 1 1 28 28 ALA HB1 H 1 1.23 0.01 . 1 . . . . . . . . . 4623 1 183 . 1 1 28 28 ALA HB2 H 1 1.23 0.01 . 1 . . . . . . . . . 4623 1 184 . 1 1 28 28 ALA HB3 H 1 1.23 0.01 . 1 . . . . . . . . . 4623 1 185 . 1 1 28 28 ALA N N 15 129.2 0.1 . 1 . . . . . . . . . 4623 1 186 . 1 1 29 29 TRP H H 1 6.25 0.01 . 1 . . . . . . . . . 4623 1 187 . 1 1 29 29 TRP HA H 1 4.99 0.01 . 1 . . . . . . . . . 4623 1 188 . 1 1 29 29 TRP HB2 H 1 3.31 0.01 . 1 . . . . . . . . . 4623 1 189 . 1 1 29 29 TRP HB3 H 1 3.16 0.01 . 1 . . . . . . . . . 4623 1 190 . 1 1 29 29 TRP HD1 H 1 7.26 0.01 . 1 . . . . . . . . . 4623 1 191 . 1 1 29 29 TRP HE1 H 1 10.28 0.01 . 1 . . . . . . . . . 4623 1 192 . 1 1 29 29 TRP HE3 H 1 7.18 0.01 . 1 . . . . . . . . . 4623 1 193 . 1 1 29 29 TRP HZ2 H 1 7.68 0.01 . 1 . . . . . . . . . 4623 1 194 . 1 1 29 29 TRP HZ3 H 1 6.23 0.01 . 1 . . . . . . . . . 4623 1 195 . 1 1 29 29 TRP HH2 H 1 6.56 0.01 . 1 . . . . . . . . . 4623 1 196 . 1 1 29 29 TRP N N 15 117.6 0.1 . 1 . . . . . . . . . 4623 1 197 . 1 1 29 29 TRP NE1 N 15 129.9 0.1 . 1 . . . . . . . . . 4623 1 198 . 1 1 30 30 THR H H 1 8.54 0.01 . 1 . . . . . . . . . 4623 1 199 . 1 1 30 30 THR HA H 1 4.95 0.01 . 1 . . . . . . . . . 4623 1 200 . 1 1 30 30 THR HB H 1 3.93 0.01 . 1 . . . . . . . . . 4623 1 201 . 1 1 30 30 THR HG21 H 1 1.08 0.01 . 1 . . . . . . . . . 4623 1 202 . 1 1 30 30 THR HG22 H 1 1.08 0.01 . 1 . . . . . . . . . 4623 1 203 . 1 1 30 30 THR HG23 H 1 1.08 0.01 . 1 . . . . . . . . . 4623 1 204 . 1 1 30 30 THR N N 15 114.3 0.1 . 1 . . . . . . . . . 4623 1 205 . 1 1 31 31 VAL H H 1 9.86 0.01 . 1 . . . . . . . . . 4623 1 206 . 1 1 31 31 VAL HA H 1 5.11 0.01 . 1 . . . . . . . . . 4623 1 207 . 1 1 31 31 VAL HB H 1 1.86 0.01 . 1 . . . . . . . . . 4623 1 208 . 1 1 31 31 VAL HG11 H 1 0.72 0.01 . 1 . . . . . . . . . 4623 1 209 . 1 1 31 31 VAL HG12 H 1 0.72 0.01 . 1 . . . . . . . . . 4623 1 210 . 1 1 31 31 VAL HG13 H 1 0.72 0.01 . 1 . . . . . . . . . 4623 1 211 . 1 1 31 31 VAL HG21 H 1 0.72 0.01 . 1 . . . . . . . . . 4623 1 212 . 1 1 31 31 VAL HG22 H 1 0.72 0.01 . 1 . . . . . . . . . 4623 1 213 . 1 1 31 31 VAL HG23 H 1 0.72 0.01 . 1 . . . . . . . . . 4623 1 214 . 1 1 31 31 VAL N N 15 128.7 0.1 . 1 . . . . . . . . . 4623 1 215 . 1 1 32 32 ASN H H 1 8.63 0.01 . 1 . . . . . . . . . 4623 1 216 . 1 1 32 32 ASN HA H 1 5.52 0.01 . 1 . . . . . . . . . 4623 1 217 . 1 1 32 32 ASN HB2 H 1 2.55 0.01 . 2 . . . . . . . . . 4623 1 218 . 1 1 32 32 ASN HB3 H 1 2.63 0.01 . 2 . . . . . . . . . 4623 1 219 . 1 1 32 32 ASN HD21 H 1 6.56 0.01 . 2 . . . . . . . . . 4623 1 220 . 1 1 32 32 ASN HD22 H 1 7.25 0.01 . 2 . . . . . . . . . 4623 1 221 . 1 1 32 32 ASN N N 15 125.5 0.1 . 1 . . . . . . . . . 4623 1 222 . 1 1 32 32 ASN ND2 N 15 111.1 0.1 . 1 . . . . . . . . . 4623 1 223 . 1 1 33 33 LEU H H 1 9.02 0.01 . 1 . . . . . . . . . 4623 1 224 . 1 1 33 33 LEU HA H 1 5.02 0.01 . 1 . . . . . . . . . 4623 1 225 . 1 1 33 33 LEU HB2 H 1 1.26 0.01 . 1 . . . . . . . . . 4623 1 226 . 1 1 33 33 LEU HB3 H 1 1.09 0.01 . 1 . . . . . . . . . 4623 1 227 . 1 1 33 33 LEU HG H 1 1.26 0.01 . 1 . . . . . . . . . 4623 1 228 . 1 1 33 33 LEU HD11 H 1 0.48 0.01 . 1 . . . . . . . . . 4623 1 229 . 1 1 33 33 LEU HD12 H 1 0.48 0.01 . 1 . . . . . . . . . 4623 1 230 . 1 1 33 33 LEU HD13 H 1 0.48 0.01 . 1 . . . . . . . . . 4623 1 231 . 1 1 33 33 LEU HD21 H 1 0.28 0.01 . 1 . . . . . . . . . 4623 1 232 . 1 1 33 33 LEU HD22 H 1 0.28 0.01 . 1 . . . . . . . . . 4623 1 233 . 1 1 33 33 LEU HD23 H 1 0.28 0.01 . 1 . . . . . . . . . 4623 1 234 . 1 1 33 33 LEU N N 15 124.3 0.1 . 1 . . . . . . . . . 4623 1 235 . 1 1 34 34 ALA H H 1 8.77 0.01 . 1 . . . . . . . . . 4623 1 236 . 1 1 34 34 ALA HA H 1 4.91 0.01 . 1 . . . . . . . . . 4623 1 237 . 1 1 34 34 ALA HB1 H 1 1.34 0.01 . 1 . . . . . . . . . 4623 1 238 . 1 1 34 34 ALA HB2 H 1 1.34 0.01 . 1 . . . . . . . . . 4623 1 239 . 1 1 34 34 ALA HB3 H 1 1.34 0.01 . 1 . . . . . . . . . 4623 1 240 . 1 1 34 34 ALA N N 15 127.8 0.1 . 1 . . . . . . . . . 4623 1 241 . 1 1 35 35 LEU H H 1 8.57 0.01 . 1 . . . . . . . . . 4623 1 242 . 1 1 35 35 LEU HA H 1 4.12 0.01 . 1 . . . . . . . . . 4623 1 243 . 1 1 35 35 LEU HB2 H 1 1.79 0.01 . 1 . . . . . . . . . 4623 1 244 . 1 1 35 35 LEU HB3 H 1 1.45 0.01 . 1 . . . . . . . . . 4623 1 245 . 1 1 35 35 LEU HG H 1 1.45 0.01 . 1 . . . . . . . . . 4623 1 246 . 1 1 35 35 LEU HD11 H 1 0.61 0.01 . 2 . . . . . . . . . 4623 1 247 . 1 1 35 35 LEU HD12 H 1 0.61 0.01 . 2 . . . . . . . . . 4623 1 248 . 1 1 35 35 LEU HD13 H 1 0.61 0.01 . 2 . . . . . . . . . 4623 1 249 . 1 1 35 35 LEU HD21 H 1 0.77 0.01 . 2 . . . . . . . . . 4623 1 250 . 1 1 35 35 LEU HD22 H 1 0.77 0.01 . 2 . . . . . . . . . 4623 1 251 . 1 1 35 35 LEU HD23 H 1 0.77 0.01 . 2 . . . . . . . . . 4623 1 252 . 1 1 35 35 LEU N N 15 123.4 0.1 . 1 . . . . . . . . . 4623 1 253 . 1 1 36 36 ASN H H 1 8.38 0.01 . 1 . . . . . . . . . 4623 1 254 . 1 1 36 36 ASN HA H 1 4.85 0.01 . 1 . . . . . . . . . 4623 1 255 . 1 1 36 36 ASN HB2 H 1 2.42 0.01 . 2 . . . . . . . . . 4623 1 256 . 1 1 36 36 ASN HB3 H 1 2.54 0.01 . 2 . . . . . . . . . 4623 1 257 . 1 1 36 36 ASN HD21 H 1 6.25 0.01 . 2 . . . . . . . . . 4623 1 258 . 1 1 36 36 ASN HD22 H 1 7.01 0.01 . 2 . . . . . . . . . 4623 1 259 . 1 1 36 36 ASN N N 15 118.6 0.1 . 1 . . . . . . . . . 4623 1 260 . 1 1 36 36 ASN ND2 N 15 116.0 0.1 . 1 . . . . . . . . . 4623 1 261 . 1 1 37 37 GLY H H 1 8.85 0.01 . 1 . . . . . . . . . 4623 1 262 . 1 1 37 37 GLY HA2 H 1 3.81 0.01 . 1 . . . . . . . . . 4623 1 263 . 1 1 37 37 GLY HA3 H 1 3.81 0.01 . 1 . . . . . . . . . 4623 1 264 . 1 1 37 37 GLY N N 15 110.8 0.1 . 1 . . . . . . . . . 4623 1 265 . 1 1 38 38 SER H H 1 9.30 0.01 . 1 . . . . . . . . . 4623 1 266 . 1 1 38 38 SER HA H 1 4.72 0.01 . 1 . . . . . . . . . 4623 1 267 . 1 1 38 38 SER HB2 H 1 4.02 0.01 . 2 . . . . . . . . . 4623 1 268 . 1 1 38 38 SER HB3 H 1 4.24 0.01 . 2 . . . . . . . . . 4623 1 269 . 1 1 38 38 SER N N 15 123.6 0.1 . 1 . . . . . . . . . 4623 1 270 . 1 1 39 39 GLN H H 1 8.29 0.01 . 1 . . . . . . . . . 4623 1 271 . 1 1 39 39 GLN HA H 1 4.45 0.01 . 1 . . . . . . . . . 4623 1 272 . 1 1 39 39 GLN HB2 H 1 2.24 0.01 . 1 . . . . . . . . . 4623 1 273 . 1 1 39 39 GLN HB3 H 1 1.72 0.01 . 1 . . . . . . . . . 4623 1 274 . 1 1 39 39 GLN HG2 H 1 3.02 0.01 . 1 . . . . . . . . . 4623 1 275 . 1 1 39 39 GLN HG3 H 1 3.02 0.01 . 1 . . . . . . . . . 4623 1 276 . 1 1 39 39 GLN HE21 H 1 6.89 0.01 . 2 . . . . . . . . . 4623 1 277 . 1 1 39 39 GLN HE22 H 1 8.18 0.01 . 2 . . . . . . . . . 4623 1 278 . 1 1 39 39 GLN N N 15 121.5 0.1 . 1 . . . . . . . . . 4623 1 279 . 1 1 39 39 GLN NE2 N 15 109.4 0.1 . 1 . . . . . . . . . 4623 1 280 . 1 1 40 40 THR H H 1 7.69 0.01 . 1 . . . . . . . . . 4623 1 281 . 1 1 40 40 THR HA H 1 4.56 0.01 . 1 . . . . . . . . . 4623 1 282 . 1 1 40 40 THR HB H 1 4.17 0.01 . 1 . . . . . . . . . 4623 1 283 . 1 1 40 40 THR HG21 H 1 1.12 0.01 . 1 . . . . . . . . . 4623 1 284 . 1 1 40 40 THR HG22 H 1 1.12 0.01 . 1 . . . . . . . . . 4623 1 285 . 1 1 40 40 THR HG23 H 1 1.12 0.01 . 1 . . . . . . . . . 4623 1 286 . 1 1 40 40 THR N N 15 108.3 0.1 . 1 . . . . . . . . . 4623 1 287 . 1 1 41 41 ILE H H 1 7.58 0.01 . 1 . . . . . . . . . 4623 1 288 . 1 1 41 41 ILE HA H 1 4.77 0.01 . 1 . . . . . . . . . 4623 1 289 . 1 1 41 41 ILE HB H 1 1.85 0.01 . 1 . . . . . . . . . 4623 1 290 . 1 1 41 41 ILE HG12 H 1 1.19 0.01 . 2 . . . . . . . . . 4623 1 291 . 1 1 41 41 ILE HG13 H 1 1.31 0.01 . 2 . . . . . . . . . 4623 1 292 . 1 1 41 41 ILE HG21 H 1 0.90 0.01 . 1 . . . . . . . . . 4623 1 293 . 1 1 41 41 ILE HG22 H 1 0.90 0.01 . 1 . . . . . . . . . 4623 1 294 . 1 1 41 41 ILE HG23 H 1 0.90 0.01 . 1 . . . . . . . . . 4623 1 295 . 1 1 41 41 ILE HD11 H 1 0.65 0.01 . 1 . . . . . . . . . 4623 1 296 . 1 1 41 41 ILE HD12 H 1 0.65 0.01 . 1 . . . . . . . . . 4623 1 297 . 1 1 41 41 ILE HD13 H 1 0.65 0.01 . 1 . . . . . . . . . 4623 1 298 . 1 1 41 41 ILE N N 15 119.7 0.1 . 1 . . . . . . . . . 4623 1 299 . 1 1 42 42 GLN H H 1 9.02 0.01 . 1 . . . . . . . . . 4623 1 300 . 1 1 42 42 GLN HA H 1 4.48 0.01 . 1 . . . . . . . . . 4623 1 301 . 1 1 42 42 GLN HB2 H 1 1.97 0.01 . 1 . . . . . . . . . 4623 1 302 . 1 1 42 42 GLN HB3 H 1 1.97 0.01 . 1 . . . . . . . . . 4623 1 303 . 1 1 42 42 GLN HG2 H 1 2.41 0.01 . 2 . . . . . . . . . 4623 1 304 . 1 1 42 42 GLN HG3 H 1 2.49 0.01 . 2 . . . . . . . . . 4623 1 305 . 1 1 42 42 GLN HE21 H 1 6.80 0.01 . 2 . . . . . . . . . 4623 1 306 . 1 1 42 42 GLN HE22 H 1 7.38 0.01 . 2 . . . . . . . . . 4623 1 307 . 1 1 42 42 GLN N N 15 128.5 0.1 . 1 . . . . . . . . . 4623 1 308 . 1 1 42 42 GLN NE2 N 15 110.4 0.1 . 1 . . . . . . . . . 4623 1 309 . 1 1 43 43 ALA H H 1 7.75 0.01 . 1 . . . . . . . . . 4623 1 310 . 1 1 43 43 ALA HA H 1 4.82 0.01 . 1 . . . . . . . . . 4623 1 311 . 1 1 43 43 ALA HB1 H 1 1.69 0.01 . 1 . . . . . . . . . 4623 1 312 . 1 1 43 43 ALA HB2 H 1 1.69 0.01 . 1 . . . . . . . . . 4623 1 313 . 1 1 43 43 ALA HB3 H 1 1.69 0.01 . 1 . . . . . . . . . 4623 1 314 . 1 1 43 43 ALA N N 15 118.6 0.1 . 1 . . . . . . . . . 4623 1 315 . 1 1 44 44 SER H H 1 8.59 0.01 . 1 . . . . . . . . . 4623 1 316 . 1 1 44 44 SER HA H 1 5.18 0.01 . 1 . . . . . . . . . 4623 1 317 . 1 1 44 44 SER HB2 H 1 3.82 0.01 . 1 . . . . . . . . . 4623 1 318 . 1 1 44 44 SER HB3 H 1 3.82 0.01 . 1 . . . . . . . . . 4623 1 319 . 1 1 44 44 SER N N 15 111.7 0.1 . 1 . . . . . . . . . 4623 1 320 . 1 1 45 45 TRP H H 1 8.52 0.01 . 1 . . . . . . . . . 4623 1 321 . 1 1 45 45 TRP HA H 1 5.20 0.01 . 1 . . . . . . . . . 4623 1 322 . 1 1 45 45 TRP HB2 H 1 3.14 0.01 . 1 . . . . . . . . . 4623 1 323 . 1 1 45 45 TRP HB3 H 1 3.63 0.01 . 1 . . . . . . . . . 4623 1 324 . 1 1 45 45 TRP HD1 H 1 7.12 0.01 . 1 . . . . . . . . . 4623 1 325 . 1 1 45 45 TRP HE1 H 1 10.18 0.01 . 1 . . . . . . . . . 4623 1 326 . 1 1 45 45 TRP HE3 H 1 7.15 0.01 . 1 . . . . . . . . . 4623 1 327 . 1 1 45 45 TRP HZ2 H 1 7.30 0.01 . 1 . . . . . . . . . 4623 1 328 . 1 1 45 45 TRP HZ3 H 1 7.11 0.01 . 1 . . . . . . . . . 4623 1 329 . 1 1 45 45 TRP HH2 H 1 6.85 0.01 . 1 . . . . . . . . . 4623 1 330 . 1 1 45 45 TRP N N 15 117.0 0.1 . 1 . . . . . . . . . 4623 1 331 . 1 1 45 45 TRP NE1 N 15 129.3 0.1 . 1 . . . . . . . . . 4623 1 332 . 1 1 46 46 ASN H H 1 9.00 0.01 . 1 . . . . . . . . . 4623 1 333 . 1 1 46 46 ASN HA H 1 4.51 0.01 . 1 . . . . . . . . . 4623 1 334 . 1 1 46 46 ASN HB2 H 1 3.61 0.01 . 2 . . . . . . . . . 4623 1 335 . 1 1 46 46 ASN HB3 H 1 3.74 0.01 . 2 . . . . . . . . . 4623 1 336 . 1 1 46 46 ASN HD21 H 1 7.11 0.01 . 2 . . . . . . . . . 4623 1 337 . 1 1 46 46 ASN HD22 H 1 7.64 0.01 . 2 . . . . . . . . . 4623 1 338 . 1 1 46 46 ASN N N 15 113.1 0.1 . 1 . . . . . . . . . 4623 1 339 . 1 1 46 46 ASN ND2 N 15 109.8 0.1 . 1 . . . . . . . . . 4623 1 340 . 1 1 47 47 ALA H H 1 7.51 0.01 . 1 . . . . . . . . . 4623 1 341 . 1 1 47 47 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . . 4623 1 342 . 1 1 47 47 ALA HB1 H 1 1.04 0.01 . 1 . . . . . . . . . 4623 1 343 . 1 1 47 47 ALA HB2 H 1 1.04 0.01 . 1 . . . . . . . . . 4623 1 344 . 1 1 47 47 ALA HB3 H 1 1.04 0.01 . 1 . . . . . . . . . 4623 1 345 . 1 1 47 47 ALA N N 15 113.4 0.1 . 1 . . . . . . . . . 4623 1 346 . 1 1 48 48 ASN H H 1 8.90 0.01 . 1 . . . . . . . . . 4623 1 347 . 1 1 48 48 ASN HA H 1 4.87 0.01 . 1 . . . . . . . . . 4623 1 348 . 1 1 48 48 ASN HB2 H 1 2.74 0.01 . 1 . . . . . . . . . 4623 1 349 . 1 1 48 48 ASN HB3 H 1 2.57 0.01 . 1 . . . . . . . . . 4623 1 350 . 1 1 48 48 ASN HD21 H 1 6.94 0.01 . 1 . . . . . . . . . 4623 1 351 . 1 1 48 48 ASN HD22 H 1 6.94 0.01 . 1 . . . . . . . . . 4623 1 352 . 1 1 48 48 ASN N N 15 118.1 0.1 . 1 . . . . . . . . . 4623 1 353 . 1 1 48 48 ASN ND2 N 15 115.0 0.1 . 1 . . . . . . . . . 4623 1 354 . 1 1 49 49 VAL H H 1 8.56 0.01 . 1 . . . . . . . . . 4623 1 355 . 1 1 49 49 VAL HA H 1 4.61 0.01 . 1 . . . . . . . . . 4623 1 356 . 1 1 49 49 VAL HB H 1 1.96 0.01 . 1 . . . . . . . . . 4623 1 357 . 1 1 49 49 VAL HG11 H 1 0.75 0.01 . 1 . . . . . . . . . 4623 1 358 . 1 1 49 49 VAL HG12 H 1 0.75 0.01 . 1 . . . . . . . . . 4623 1 359 . 1 1 49 49 VAL HG13 H 1 0.75 0.01 . 1 . . . . . . . . . 4623 1 360 . 1 1 49 49 VAL HG21 H 1 0.68 0.01 . 1 . . . . . . . . . 4623 1 361 . 1 1 49 49 VAL HG22 H 1 0.68 0.01 . 1 . . . . . . . . . 4623 1 362 . 1 1 49 49 VAL HG23 H 1 0.68 0.01 . 1 . . . . . . . . . 4623 1 363 . 1 1 49 49 VAL N N 15 125.1 0.1 . 1 . . . . . . . . . 4623 1 364 . 1 1 50 50 THR H H 1 8.98 0.01 . 1 . . . . . . . . . 4623 1 365 . 1 1 50 50 THR HA H 1 4.83 0.01 . 1 . . . . . . . . . 4623 1 366 . 1 1 50 50 THR HB H 1 4.19 0.01 . 1 . . . . . . . . . 4623 1 367 . 1 1 50 50 THR HG21 H 1 1.13 0.01 . 1 . . . . . . . . . 4623 1 368 . 1 1 50 50 THR HG22 H 1 1.13 0.01 . 1 . . . . . . . . . 4623 1 369 . 1 1 50 50 THR HG23 H 1 1.13 0.01 . 1 . . . . . . . . . 4623 1 370 . 1 1 50 50 THR N N 15 120.2 0.1 . 1 . . . . . . . . . 4623 1 371 . 1 1 51 51 GLY H H 1 8.32 0.01 . 1 . . . . . . . . . 4623 1 372 . 1 1 51 51 GLY HA2 H 1 3.87 0.01 . 2 . . . . . . . . . 4623 1 373 . 1 1 51 51 GLY HA3 H 1 4.94 0.01 . 2 . . . . . . . . . 4623 1 374 . 1 1 51 51 GLY N N 15 108.9 0.1 . 1 . . . . . . . . . 4623 1 375 . 1 1 52 52 SER H H 1 8.22 0.01 . 1 . . . . . . . . . 4623 1 376 . 1 1 52 52 SER HA H 1 4.63 0.01 . 1 . . . . . . . . . 4623 1 377 . 1 1 52 52 SER HB2 H 1 3.86 0.01 . 1 . . . . . . . . . 4623 1 378 . 1 1 52 52 SER HB3 H 1 3.86 0.01 . 1 . . . . . . . . . 4623 1 379 . 1 1 52 52 SER N N 15 112.0 0.1 . 1 . . . . . . . . . 4623 1 380 . 1 1 53 53 GLY H H 1 8.77 0.01 . 1 . . . . . . . . . 4623 1 381 . 1 1 53 53 GLY HA2 H 1 3.96 0.01 . 2 . . . . . . . . . 4623 1 382 . 1 1 53 53 GLY HA3 H 1 4.20 0.01 . 2 . . . . . . . . . 4623 1 383 . 1 1 53 53 GLY N N 15 109.1 0.1 . 1 . . . . . . . . . 4623 1 384 . 1 1 54 54 SER H H 1 8.91 0.01 . 1 . . . . . . . . . 4623 1 385 . 1 1 54 54 SER HA H 1 4.56 0.01 . 1 . . . . . . . . . 4623 1 386 . 1 1 54 54 SER HB2 H 1 3.99 0.01 . 2 . . . . . . . . . 4623 1 387 . 1 1 54 54 SER HB3 H 1 4.12 0.01 . 2 . . . . . . . . . 4623 1 388 . 1 1 54 54 SER N N 15 120.3 0.1 . 1 . . . . . . . . . 4623 1 389 . 1 1 55 55 THR H H 1 7.52 0.01 . 1 . . . . . . . . . 4623 1 390 . 1 1 55 55 THR HA H 1 5.54 0.01 . 1 . . . . . . . . . 4623 1 391 . 1 1 55 55 THR HB H 1 4.17 0.01 . 1 . . . . . . . . . 4623 1 392 . 1 1 55 55 THR HG21 H 1 1.18 0.01 . 1 . . . . . . . . . 4623 1 393 . 1 1 55 55 THR HG22 H 1 1.18 0.01 . 1 . . . . . . . . . 4623 1 394 . 1 1 55 55 THR HG23 H 1 1.18 0.01 . 1 . . . . . . . . . 4623 1 395 . 1 1 55 55 THR N N 15 112.2 0.1 . 1 . . . . . . . . . 4623 1 396 . 1 1 56 56 ARG H H 1 8.74 0.01 . 1 . . . . . . . . . 4623 1 397 . 1 1 56 56 ARG HA H 1 5.04 0.01 . 1 . . . . . . . . . 4623 1 398 . 1 1 56 56 ARG HB2 H 1 1.40 0.01 . 1 . . . . . . . . . 4623 1 399 . 1 1 56 56 ARG HB3 H 1 1.74 0.01 . 1 . . . . . . . . . 4623 1 400 . 1 1 56 56 ARG HG2 H 1 1.20 0.01 . 2 . . . . . . . . . 4623 1 401 . 1 1 56 56 ARG HG3 H 1 1.38 0.01 . 2 . . . . . . . . . 4623 1 402 . 1 1 56 56 ARG HD2 H 1 2.66 0.01 . 2 . . . . . . . . . 4623 1 403 . 1 1 56 56 ARG HD3 H 1 3.22 0.01 . 2 . . . . . . . . . 4623 1 404 . 1 1 56 56 ARG HE H 1 7.37 0.01 . 1 . . . . . . . . . 4623 1 405 . 1 1 56 56 ARG N N 15 119.4 0.1 . 1 . . . . . . . . . 4623 1 406 . 1 1 57 57 THR H H 1 8.85 0.01 . 1 . . . . . . . . . 4623 1 407 . 1 1 57 57 THR HA H 1 4.93 0.01 . 1 . . . . . . . . . 4623 1 408 . 1 1 57 57 THR HB H 1 3.76 0.01 . 1 . . . . . . . . . 4623 1 409 . 1 1 57 57 THR HG21 H 1 1.12 0.01 . 1 . . . . . . . . . 4623 1 410 . 1 1 57 57 THR HG22 H 1 1.12 0.01 . 1 . . . . . . . . . 4623 1 411 . 1 1 57 57 THR HG23 H 1 1.12 0.01 . 1 . . . . . . . . . 4623 1 412 . 1 1 57 57 THR N N 15 119.0 0.1 . 1 . . . . . . . . . 4623 1 413 . 1 1 58 58 VAL H H 1 9.76 0.01 . 1 . . . . . . . . . 4623 1 414 . 1 1 58 58 VAL HA H 1 5.22 0.01 . 1 . . . . . . . . . 4623 1 415 . 1 1 58 58 VAL HB H 1 1.66 0.01 . 1 . . . . . . . . . 4623 1 416 . 1 1 58 58 VAL HG11 H 1 -0.18 0.01 . 1 . . . . . . . . . 4623 1 417 . 1 1 58 58 VAL HG12 H 1 -0.18 0.01 . 1 . . . . . . . . . 4623 1 418 . 1 1 58 58 VAL HG13 H 1 -0.18 0.01 . 1 . . . . . . . . . 4623 1 419 . 1 1 58 58 VAL HG21 H 1 0.54 0.01 . 1 . . . . . . . . . 4623 1 420 . 1 1 58 58 VAL HG22 H 1 0.54 0.01 . 1 . . . . . . . . . 4623 1 421 . 1 1 58 58 VAL HG23 H 1 0.54 0.01 . 1 . . . . . . . . . 4623 1 422 . 1 1 58 58 VAL N N 15 129.5 0.1 . 1 . . . . . . . . . 4623 1 423 . 1 1 59 59 THR H H 1 8.57 0.01 . 1 . . . . . . . . . 4623 1 424 . 1 1 59 59 THR HA H 1 4.65 0.01 . 1 . . . . . . . . . 4623 1 425 . 1 1 59 59 THR HB H 1 4.17 0.01 . 1 . . . . . . . . . 4623 1 426 . 1 1 59 59 THR N N 15 117.0 0.1 . 1 . . . . . . . . . 4623 1 427 . 1 1 60 60 PRO HA H 1 4.38 0.01 . 1 . . . . . . . . . 4623 1 428 . 1 1 60 60 PRO HB2 H 1 1.89 0.01 . 1 . . . . . . . . . 4623 1 429 . 1 1 60 60 PRO HB3 H 1 2.10 0.01 . 1 . . . . . . . . . 4623 1 430 . 1 1 60 60 PRO HG2 H 1 1.50 0.01 . 1 . . . . . . . . . 4623 1 431 . 1 1 60 60 PRO HG3 H 1 0.48 0.01 . 1 . . . . . . . . . 4623 1 432 . 1 1 60 60 PRO HD2 H 1 3.07 0.01 . 1 . . . . . . . . . 4623 1 433 . 1 1 60 60 PRO HD3 H 1 3.07 0.01 . 1 . . . . . . . . . 4623 1 434 . 1 1 61 61 ASN H H 1 9.12 0.01 . 1 . . . . . . . . . 4623 1 435 . 1 1 61 61 ASN HA H 1 4.96 0.01 . 1 . . . . . . . . . 4623 1 436 . 1 1 61 61 ASN HB2 H 1 3.20 0.01 . 1 . . . . . . . . . 4623 1 437 . 1 1 61 61 ASN HB3 H 1 2.25 0.01 . 1 . . . . . . . . . 4623 1 438 . 1 1 61 61 ASN HD21 H 1 6.76 0.01 . 2 . . . . . . . . . 4623 1 439 . 1 1 61 61 ASN HD22 H 1 7.33 0.01 . 2 . . . . . . . . . 4623 1 440 . 1 1 61 61 ASN N N 15 118.4 0.1 . 1 . . . . . . . . . 4623 1 441 . 1 1 61 61 ASN ND2 N 15 108.5 0.1 . 1 . . . . . . . . . 4623 1 442 . 1 1 62 62 GLY H H 1 7.66 0.01 . 1 . . . . . . . . . 4623 1 443 . 1 1 62 62 GLY HA2 H 1 3.77 0.01 . 1 . . . . . . . . . 4623 1 444 . 1 1 62 62 GLY HA3 H 1 4.49 0.01 . 1 . . . . . . . . . 4623 1 445 . 1 1 62 62 GLY N N 15 107.3 0.1 . 1 . . . . . . . . . 4623 1 446 . 1 1 63 63 SER H H 1 8.23 0.01 . 1 . . . . . . . . . 4623 1 447 . 1 1 63 63 SER HA H 1 4.68 0.01 . 1 . . . . . . . . . 4623 1 448 . 1 1 63 63 SER HB2 H 1 4.07 0.01 . 1 . . . . . . . . . 4623 1 449 . 1 1 63 63 SER HB3 H 1 4.07 0.01 . 1 . . . . . . . . . 4623 1 450 . 1 1 63 63 SER N N 15 115.3 0.1 . 1 . . . . . . . . . 4623 1 451 . 1 1 64 64 GLY H H 1 8.60 0.01 . 1 . . . . . . . . . 4623 1 452 . 1 1 64 64 GLY HA2 H 1 3.92 0.01 . 2 . . . . . . . . . 4623 1 453 . 1 1 64 64 GLY HA3 H 1 4.77 0.01 . 2 . . . . . . . . . 4623 1 454 . 1 1 64 64 GLY N N 15 110.4 0.1 . 1 . . . . . . . . . 4623 1 455 . 1 1 65 65 ASN H H 1 8.60 0.01 . 1 . . . . . . . . . 4623 1 456 . 1 1 65 65 ASN HA H 1 5.38 0.01 . 1 . . . . . . . . . 4623 1 457 . 1 1 65 65 ASN HB2 H 1 2.90 0.01 . 1 . . . . . . . . . 4623 1 458 . 1 1 65 65 ASN HB3 H 1 3.72 0.01 . 1 . . . . . . . . . 4623 1 459 . 1 1 65 65 ASN HD21 H 1 7.08 0.01 . 2 . . . . . . . . . 4623 1 460 . 1 1 65 65 ASN HD22 H 1 7.46 0.01 . 2 . . . . . . . . . 4623 1 461 . 1 1 65 65 ASN N N 15 116.6 0.1 . 1 . . . . . . . . . 4623 1 462 . 1 1 65 65 ASN ND2 N 15 113.4 0.1 . 1 . . . . . . . . . 4623 1 463 . 1 1 66 66 THR H H 1 8.00 0.01 . 1 . . . . . . . . . 4623 1 464 . 1 1 66 66 THR HA H 1 5.58 0.01 . 1 . . . . . . . . . 4623 1 465 . 1 1 66 66 THR HB H 1 4.03 0.01 . 1 . . . . . . . . . 4623 1 466 . 1 1 66 66 THR HG21 H 1 1.15 0.01 . 1 . . . . . . . . . 4623 1 467 . 1 1 66 66 THR HG22 H 1 1.15 0.01 . 1 . . . . . . . . . 4623 1 468 . 1 1 66 66 THR HG23 H 1 1.15 0.01 . 1 . . . . . . . . . 4623 1 469 . 1 1 66 66 THR N N 15 114.3 0.1 . 1 . . . . . . . . . 4623 1 470 . 1 1 67 67 PHE H H 1 8.94 0.01 . 1 . . . . . . . . . 4623 1 471 . 1 1 67 67 PHE HA H 1 5.10 0.01 . 1 . . . . . . . . . 4623 1 472 . 1 1 67 67 PHE HB2 H 1 2.88 0.01 . 1 . . . . . . . . . 4623 1 473 . 1 1 67 67 PHE HB3 H 1 3.38 0.01 . 1 . . . . . . . . . 4623 1 474 . 1 1 67 67 PHE HD1 H 1 6.77 0.01 . 1 . . . . . . . . . 4623 1 475 . 1 1 67 67 PHE HD2 H 1 6.77 0.01 . 1 . . . . . . . . . 4623 1 476 . 1 1 67 67 PHE HE1 H 1 6.48 0.01 . 1 . . . . . . . . . 4623 1 477 . 1 1 67 67 PHE HE2 H 1 6.48 0.01 . 1 . . . . . . . . . 4623 1 478 . 1 1 67 67 PHE HZ H 1 6.27 0.01 . 1 . . . . . . . . . 4623 1 479 . 1 1 67 67 PHE N N 15 123.1 0.1 . 1 . . . . . . . . . 4623 1 480 . 1 1 68 68 GLY H H 1 7.58 0.01 . 1 . . . . . . . . . 4623 1 481 . 1 1 68 68 GLY HA2 H 1 4.89 0.01 . 1 . . . . . . . . . 4623 1 482 . 1 1 68 68 GLY HA3 H 1 2.81 0.01 . 1 . . . . . . . . . 4623 1 483 . 1 1 68 68 GLY N N 15 106.4 0.1 . 1 . . . . . . . . . 4623 1 484 . 1 1 69 69 VAL H H 1 7.99 0.01 . 1 . . . . . . . . . 4623 1 485 . 1 1 69 69 VAL HA H 1 4.68 0.01 . 1 . . . . . . . . . 4623 1 486 . 1 1 69 69 VAL HB H 1 2.08 0.01 . 1 . . . . . . . . . 4623 1 487 . 1 1 69 69 VAL HG11 H 1 0.81 0.01 . 2 . . . . . . . . . 4623 1 488 . 1 1 69 69 VAL HG12 H 1 0.81 0.01 . 2 . . . . . . . . . 4623 1 489 . 1 1 69 69 VAL HG13 H 1 0.81 0.01 . 2 . . . . . . . . . 4623 1 490 . 1 1 69 69 VAL HG21 H 1 0.83 0.01 . 2 . . . . . . . . . 4623 1 491 . 1 1 69 69 VAL HG22 H 1 0.83 0.01 . 2 . . . . . . . . . 4623 1 492 . 1 1 69 69 VAL HG23 H 1 0.83 0.01 . 2 . . . . . . . . . 4623 1 493 . 1 1 69 69 VAL N N 15 108.3 0.1 . 1 . . . . . . . . . 4623 1 494 . 1 1 70 70 THR H H 1 8.56 0.01 . 1 . . . . . . . . . 4623 1 495 . 1 1 70 70 THR HA H 1 5.38 0.01 . 1 . . . . . . . . . 4623 1 496 . 1 1 70 70 THR HB H 1 3.97 0.01 . 1 . . . . . . . . . 4623 1 497 . 1 1 70 70 THR HG1 H 1 6.07 0.01 . 1 . . . . . . . . . 4623 1 498 . 1 1 70 70 THR HG21 H 1 1.46 0.01 . 1 . . . . . . . . . 4623 1 499 . 1 1 70 70 THR HG22 H 1 1.46 0.01 . 1 . . . . . . . . . 4623 1 500 . 1 1 70 70 THR HG23 H 1 1.46 0.01 . 1 . . . . . . . . . 4623 1 501 . 1 1 70 70 THR N N 15 119.4 0.1 . 1 . . . . . . . . . 4623 1 502 . 1 1 71 71 VAL H H 1 9.43 0.01 . 1 . . . . . . . . . 4623 1 503 . 1 1 71 71 VAL HA H 1 4.28 0.01 . 1 . . . . . . . . . 4623 1 504 . 1 1 71 71 VAL HB H 1 0.42 0.01 . 1 . . . . . . . . . 4623 1 505 . 1 1 71 71 VAL HG11 H 1 0.38 0.01 . 2 . . . . . . . . . 4623 1 506 . 1 1 71 71 VAL HG12 H 1 0.38 0.01 . 2 . . . . . . . . . 4623 1 507 . 1 1 71 71 VAL HG13 H 1 0.38 0.01 . 2 . . . . . . . . . 4623 1 508 . 1 1 71 71 VAL HG21 H 1 0.48 0.01 . 2 . . . . . . . . . 4623 1 509 . 1 1 71 71 VAL HG22 H 1 0.48 0.01 . 2 . . . . . . . . . 4623 1 510 . 1 1 71 71 VAL HG23 H 1 0.48 0.01 . 2 . . . . . . . . . 4623 1 511 . 1 1 71 71 VAL N N 15 130.3 0.1 . 1 . . . . . . . . . 4623 1 512 . 1 1 72 72 MET H H 1 8.60 0.01 . 1 . . . . . . . . . 4623 1 513 . 1 1 72 72 MET HA H 1 4.85 0.01 . 1 . . . . . . . . . 4623 1 514 . 1 1 72 72 MET HB2 H 1 1.96 0.01 . 1 . . . . . . . . . 4623 1 515 . 1 1 72 72 MET HB3 H 1 2.08 0.01 . 1 . . . . . . . . . 4623 1 516 . 1 1 72 72 MET HG2 H 1 2.40 0.01 . 2 . . . . . . . . . 4623 1 517 . 1 1 72 72 MET HG3 H 1 2.64 0.01 . 2 . . . . . . . . . 4623 1 518 . 1 1 72 72 MET HE1 H 1 2.14 0.01 . 1 . . . . . . . . . 4623 1 519 . 1 1 72 72 MET HE2 H 1 2.14 0.01 . 1 . . . . . . . . . 4623 1 520 . 1 1 72 72 MET HE3 H 1 2.14 0.01 . 1 . . . . . . . . . 4623 1 521 . 1 1 72 72 MET N N 15 125.0 0.1 . 1 . . . . . . . . . 4623 1 522 . 1 1 73 73 LYS H H 1 7.95 0.01 . 1 . . . . . . . . . 4623 1 523 . 1 1 73 73 LYS HA H 1 4.12 0.01 . 1 . . . . . . . . . 4623 1 524 . 1 1 73 73 LYS HB2 H 1 1.58 0.01 . 1 . . . . . . . . . 4623 1 525 . 1 1 73 73 LYS HB3 H 1 1.76 0.01 . 1 . . . . . . . . . 4623 1 526 . 1 1 73 73 LYS HG2 H 1 1.11 0.01 . 1 . . . . . . . . . 4623 1 527 . 1 1 73 73 LYS HG3 H 1 1.11 0.01 . 1 . . . . . . . . . 4623 1 528 . 1 1 73 73 LYS HD2 H 1 1.60 0.01 . 2 . . . . . . . . . 4623 1 529 . 1 1 73 73 LYS HD3 H 1 1.61 0.01 . 2 . . . . . . . . . 4623 1 530 . 1 1 73 73 LYS HE2 H 1 2.56 0.01 . 2 . . . . . . . . . 4623 1 531 . 1 1 73 73 LYS HE3 H 1 2.72 0.01 . 2 . . . . . . . . . 4623 1 532 . 1 1 73 73 LYS N N 15 123.8 0.1 . 1 . . . . . . . . . 4623 1 533 . 1 1 74 74 ASN H H 1 9.15 0.01 . 1 . . . . . . . . . 4623 1 534 . 1 1 74 74 ASN HA H 1 4.26 0.01 . 1 . . . . . . . . . 4623 1 535 . 1 1 74 74 ASN HB2 H 1 2.44 0.01 . 1 . . . . . . . . . 4623 1 536 . 1 1 74 74 ASN HB3 H 1 2.78 0.01 . 1 . . . . . . . . . 4623 1 537 . 1 1 74 74 ASN HD21 H 1 6.72 0.01 . 2 . . . . . . . . . 4623 1 538 . 1 1 74 74 ASN HD22 H 1 7.22 0.01 . 2 . . . . . . . . . 4623 1 539 . 1 1 74 74 ASN N N 15 112.7 0.1 . 1 . . . . . . . . . 4623 1 540 . 1 1 74 74 ASN ND2 N 15 112.4 0.1 . 1 . . . . . . . . . 4623 1 541 . 1 1 75 75 GLY H H 1 8.06 0.01 . 1 . . . . . . . . . 4623 1 542 . 1 1 75 75 GLY HA2 H 1 3.65 0.01 . 1 . . . . . . . . . 4623 1 543 . 1 1 75 75 GLY HA3 H 1 4.47 0.01 . 1 . . . . . . . . . 4623 1 544 . 1 1 75 75 GLY N N 15 102.8 0.1 . 1 . . . . . . . . . 4623 1 545 . 1 1 76 76 SER H H 1 7.97 0.01 . 1 . . . . . . . . . 4623 1 546 . 1 1 76 76 SER HA H 1 4.88 0.01 . 1 . . . . . . . . . 4623 1 547 . 1 1 76 76 SER HB2 H 1 3.67 0.01 . 2 . . . . . . . . . 4623 1 548 . 1 1 76 76 SER HB3 H 1 3.83 0.01 . 2 . . . . . . . . . 4623 1 549 . 1 1 76 76 SER N N 15 115.4 0.1 . 1 . . . . . . . . . 4623 1 550 . 1 1 77 77 SER H H 1 8.89 0.01 . 1 . . . . . . . . . 4623 1 551 . 1 1 77 77 SER HA H 1 4.42 0.01 . 1 . . . . . . . . . 4623 1 552 . 1 1 77 77 SER HB2 H 1 3.67 0.01 . 2 . . . . . . . . . 4623 1 553 . 1 1 77 77 SER HB3 H 1 3.71 0.01 . 2 . . . . . . . . . 4623 1 554 . 1 1 77 77 SER N N 15 121.8 0.1 . 1 . . . . . . . . . 4623 1 555 . 1 1 78 78 THR H H 1 7.69 0.01 . 1 . . . . . . . . . 4623 1 556 . 1 1 78 78 THR HA H 1 3.96 0.01 . 1 . . . . . . . . . 4623 1 557 . 1 1 78 78 THR HB H 1 3.70 0.01 . 1 . . . . . . . . . 4623 1 558 . 1 1 78 78 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . . 4623 1 559 . 1 1 78 78 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . . 4623 1 560 . 1 1 78 78 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . . 4623 1 561 . 1 1 78 78 THR N N 15 118.5 0.1 . 1 . . . . . . . . . 4623 1 562 . 1 1 79 79 THR H H 1 9.01 0.01 . 1 . . . . . . . . . 4623 1 563 . 1 1 79 79 THR HA H 1 4.06 0.01 . 1 . . . . . . . . . 4623 1 564 . 1 1 79 79 THR HB H 1 3.97 0.01 . 1 . . . . . . . . . 4623 1 565 . 1 1 79 79 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . . 4623 1 566 . 1 1 79 79 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . . 4623 1 567 . 1 1 79 79 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . . 4623 1 568 . 1 1 79 79 THR N N 15 126.6 0.1 . 1 . . . . . . . . . 4623 1 569 . 1 1 80 80 PRO HA H 1 4.48 0.01 . 1 . . . . . . . . . 4623 1 570 . 1 1 80 80 PRO HB2 H 1 2.03 0.01 . 1 . . . . . . . . . 4623 1 571 . 1 1 80 80 PRO HB3 H 1 2.03 0.01 . 1 . . . . . . . . . 4623 1 572 . 1 1 80 80 PRO HG2 H 1 1.72 0.01 . 2 . . . . . . . . . 4623 1 573 . 1 1 80 80 PRO HG3 H 1 2.22 0.01 . 2 . . . . . . . . . 4623 1 574 . 1 1 80 80 PRO HD2 H 1 3.79 0.01 . 1 . . . . . . . . . 4623 1 575 . 1 1 80 80 PRO HD3 H 1 4.37 0.01 . 1 . . . . . . . . . 4623 1 576 . 1 1 81 81 ALA H H 1 8.22 0.01 . 1 . . . . . . . . . 4623 1 577 . 1 1 81 81 ALA HA H 1 4.39 0.01 . 1 . . . . . . . . . 4623 1 578 . 1 1 81 81 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . . 4623 1 579 . 1 1 81 81 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . . 4623 1 580 . 1 1 81 81 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . . 4623 1 581 . 1 1 81 81 ALA N N 15 131.3 0.1 . 1 . . . . . . . . . 4623 1 582 . 1 1 82 82 ALA H H 1 8.57 0.01 . 1 . . . . . . . . . 4623 1 583 . 1 1 82 82 ALA HA H 1 5.58 0.01 . 1 . . . . . . . . . 4623 1 584 . 1 1 82 82 ALA HB1 H 1 1.01 0.01 . 1 . . . . . . . . . 4623 1 585 . 1 1 82 82 ALA HB2 H 1 1.01 0.01 . 1 . . . . . . . . . 4623 1 586 . 1 1 82 82 ALA HB3 H 1 1.01 0.01 . 1 . . . . . . . . . 4623 1 587 . 1 1 82 82 ALA N N 15 124.1 0.1 . 1 . . . . . . . . . 4623 1 588 . 1 1 83 83 THR H H 1 8.45 0.01 . 1 . . . . . . . . . 4623 1 589 . 1 1 83 83 THR HA H 1 4.54 0.01 . 1 . . . . . . . . . 4623 1 590 . 1 1 83 83 THR HB H 1 4.21 0.01 . 1 . . . . . . . . . 4623 1 591 . 1 1 83 83 THR HG21 H 1 1.23 0.01 . 1 . . . . . . . . . 4623 1 592 . 1 1 83 83 THR HG22 H 1 1.23 0.01 . 1 . . . . . . . . . 4623 1 593 . 1 1 83 83 THR HG23 H 1 1.23 0.01 . 1 . . . . . . . . . 4623 1 594 . 1 1 83 83 THR N N 15 112.8 0.1 . 1 . . . . . . . . . 4623 1 595 . 1 1 84 84 CYS H H 1 9.05 0.01 . 1 . . . . . . . . . 4623 1 596 . 1 1 84 84 CYS HA H 1 5.15 0.01 . 1 . . . . . . . . . 4623 1 597 . 1 1 84 84 CYS HB2 H 1 2.83 0.01 . 2 . . . . . . . . . 4623 1 598 . 1 1 84 84 CYS HB3 H 1 3.05 0.01 . 2 . . . . . . . . . 4623 1 599 . 1 1 84 84 CYS N N 15 122.1 0.1 . 1 . . . . . . . . . 4623 1 600 . 1 1 85 85 ALA H H 1 8.98 0.01 . 1 . . . . . . . . . 4623 1 601 . 1 1 85 85 ALA HA H 1 4.76 0.01 . 1 . . . . . . . . . 4623 1 602 . 1 1 85 85 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . . 4623 1 603 . 1 1 85 85 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . . 4623 1 604 . 1 1 85 85 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . . 4623 1 605 . 1 1 85 85 ALA N N 15 130.3 0.1 . 1 . . . . . . . . . 4623 1 606 . 1 1 86 86 GLY H H 1 8.52 0.01 . 1 . . . . . . . . . 4623 1 607 . 1 1 86 86 GLY HA2 H 1 3.94 0.01 . 2 . . . . . . . . . 4623 1 608 . 1 1 86 86 GLY HA3 H 1 4.34 0.01 . 2 . . . . . . . . . 4623 1 609 . 1 1 86 86 GLY N N 15 110.5 0.1 . 1 . . . . . . . . . 4623 1 610 . 1 1 87 87 SER H H 1 7.87 0.01 . 1 . . . . . . . . . 4623 1 611 . 1 1 87 87 SER HA H 1 4.40 0.01 . 1 . . . . . . . . . 4623 1 612 . 1 1 87 87 SER HB2 H 1 3.84 0.01 . 2 . . . . . . . . . 4623 1 613 . 1 1 87 87 SER HB3 H 1 3.88 0.01 . 2 . . . . . . . . . 4623 1 614 . 1 1 87 87 SER N N 15 121.2 0.1 . 1 . . . . . . . . . 4623 1 stop_ save_