data_5937 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5937 _Entry.Title ; 1H, 13C and 15N Chemical Sift Assignments for PDZ2b domain of PTP-Bas (hPTP1E) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-09-08 _Entry.Accession_date 2003-09-08 _Entry.Last_release_date 2003-12-19 _Entry.Original_release_date 2003-12-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Norman Kachel . . . 5937 2 'Kai Sven' Erdmann . . . 5937 3 Werner Kremer . . . 5937 4 Peter Wolff . . . 5937 5 Wolfram Gronwald . . . 5937 6 Rolf Heumann . . . 5937 7 'Hans Robert' Kalbitzer . . . 5937 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5937 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 318 5937 '15N chemical shifts' 104 5937 '1H chemical shifts' 634 5937 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 . . 2003-12-19 2003-09-08 original author . 5937 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1Q7X 'BMRB Entry Tracking System' 5937 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5937 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14596806 _Citation.Full_citation . _Citation.Title ; Structure determination and ligand interactions of the PDZ2b domain of PTP-Bas (hPTP1E): Splicing-induced modulation of ligand specificity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 334 _Citation.Journal_issue 1 _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 143 _Citation.Page_last 155 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Norman Kachel . . . 5937 1 2 'Kai Sven' Erdmann . . . 5937 1 3 Werner Kremer . . . 5937 1 4 Peter Wolff . . . 5937 1 5 Wolfram Gronwald . . . 5937 1 6 Rolf Heumann . . . 5937 1 7 'Hans Robert' Kalbitzer . . . 5937 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_PDZ2b_of_hPTP1E _Assembly.Sf_category assembly _Assembly.Sf_framecode PDZ2b_of_hPTP1E _Assembly.Entry_ID 5937 _Assembly.ID 1 _Assembly.Name 'PDZ2b domain of PTP-Bas (hPTP1E)' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5937 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 'PDZ2b of PTP-Bas, PDZ2b' 1 $PDZ2b . . . native . . . . . 5937 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 . PDB 1Q7X . . . . . . 5937 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PDZ2b domain of PTP-Bas (hPTP1E)' system 5937 1 'PDZ2b of hPTP1E' abbreviation 5937 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ2b _Entity.Sf_category entity _Entity.Sf_framecode PDZ2b _Entity.Entry_ID 5937 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PDZ2b domain of PTP-Bas' _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 ; GSSPPKPGDIFEVELAKNDN SLGISVTVLFDKGGVNTSVR HGGIYVKAVIPQGAAESDGR IHKGDRVLAVNGVSLEGATH KQAVETLRNTGQVVHLLLEK GQSPTSKE ; _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 . _Entity.DB_query_revised_last_date 2015-01-28 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 1Q7X . "Solution Structure Of The Alternatively Spliced Pdz2 Domain (Pdz2b) Of Ptp-Bas (Hptp1e)" . . . . . 100.00 108 100.00 100.00 1.04e-69 . . . . 5937 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PDZ2b domain of PTP-Bas' common 5937 1 'PDZ2b of PTP-Bas' abbreviation 5937 1 'Splicing variant b of PDZ2' variant 5937 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 . GLY . 5937 1 2 . SER . 5937 1 3 . SER . 5937 1 4 . PRO . 5937 1 5 . PRO . 5937 1 6 . LYS . 5937 1 7 . PRO . 5937 1 8 . GLY . 5937 1 9 . ASP . 5937 1 10 . ILE . 5937 1 11 . PHE . 5937 1 12 . GLU . 5937 1 13 . VAL . 5937 1 14 . GLU . 5937 1 15 . LEU . 5937 1 16 . ALA . 5937 1 17 . LYS . 5937 1 18 . ASN . 5937 1 19 . ASP . 5937 1 20 . ASN . 5937 1 21 . SER . 5937 1 22 . LEU . 5937 1 23 . GLY . 5937 1 24 . ILE . 5937 1 25 . SER . 5937 1 26 . VAL . 5937 1 27 . THR . 5937 1 28 . VAL . 5937 1 29 . LEU . 5937 1 30 . PHE . 5937 1 31 . ASP . 5937 1 32 . LYS . 5937 1 33 . GLY . 5937 1 34 . GLY . 5937 1 35 . VAL . 5937 1 36 . ASN . 5937 1 37 . THR . 5937 1 38 . SER . 5937 1 39 . VAL . 5937 1 40 . ARG . 5937 1 41 . HIS . 5937 1 42 . GLY . 5937 1 43 . GLY . 5937 1 44 . ILE . 5937 1 45 . TYR . 5937 1 46 . VAL . 5937 1 47 . LYS . 5937 1 48 . ALA . 5937 1 49 . VAL . 5937 1 50 . ILE . 5937 1 51 . PRO . 5937 1 52 . GLN . 5937 1 53 . GLY . 5937 1 54 . ALA . 5937 1 55 . ALA . 5937 1 56 . GLU . 5937 1 57 . SER . 5937 1 58 . ASP . 5937 1 59 . GLY . 5937 1 60 . ARG . 5937 1 61 . ILE . 5937 1 62 . HIS . 5937 1 63 . LYS . 5937 1 64 . GLY . 5937 1 65 . ASP . 5937 1 66 . ARG . 5937 1 67 . VAL . 5937 1 68 . LEU . 5937 1 69 . ALA . 5937 1 70 . VAL . 5937 1 71 . ASN . 5937 1 72 . GLY . 5937 1 73 . VAL . 5937 1 74 . SER . 5937 1 75 . LEU . 5937 1 76 . GLU . 5937 1 77 . GLY . 5937 1 78 . ALA . 5937 1 79 . THR . 5937 1 80 . HIS . 5937 1 81 . LYS . 5937 1 82 . GLN . 5937 1 83 . ALA . 5937 1 84 . VAL . 5937 1 85 . GLU . 5937 1 86 . THR . 5937 1 87 . LEU . 5937 1 88 . ARG . 5937 1 89 . ASN . 5937 1 90 . THR . 5937 1 91 . GLY . 5937 1 92 . GLN . 5937 1 93 . VAL . 5937 1 94 . VAL . 5937 1 95 . HIS . 5937 1 96 . LEU . 5937 1 97 . LEU . 5937 1 98 . LEU . 5937 1 99 . GLU . 5937 1 100 . LYS . 5937 1 101 . GLY . 5937 1 102 . GLN . 5937 1 103 . SER . 5937 1 104 . PRO . 5937 1 105 . THR . 5937 1 106 . SER . 5937 1 107 . LYS . 5937 1 108 . GLU . 5937 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 . GLY 1 1 5937 1 . SER 2 2 5937 1 . SER 3 3 5937 1 . PRO 4 4 5937 1 . PRO 5 5 5937 1 . LYS 6 6 5937 1 . PRO 7 7 5937 1 . GLY 8 8 5937 1 . ASP 9 9 5937 1 . ILE 10 10 5937 1 . PHE 11 11 5937 1 . GLU 12 12 5937 1 . VAL 13 13 5937 1 . GLU 14 14 5937 1 . LEU 15 15 5937 1 . ALA 16 16 5937 1 . LYS 17 17 5937 1 . ASN 18 18 5937 1 . ASP 19 19 5937 1 . ASN 20 20 5937 1 . SER 21 21 5937 1 . LEU 22 22 5937 1 . GLY 23 23 5937 1 . ILE 24 24 5937 1 . SER 25 25 5937 1 . VAL 26 26 5937 1 . THR 27 27 5937 1 . VAL 28 28 5937 1 . LEU 29 29 5937 1 . PHE 30 30 5937 1 . ASP 31 31 5937 1 . LYS 32 32 5937 1 . GLY 33 33 5937 1 . GLY 34 34 5937 1 . VAL 35 35 5937 1 . ASN 36 36 5937 1 . THR 37 37 5937 1 . SER 38 38 5937 1 . VAL 39 39 5937 1 . ARG 40 40 5937 1 . HIS 41 41 5937 1 . GLY 42 42 5937 1 . GLY 43 43 5937 1 . ILE 44 44 5937 1 . TYR 45 45 5937 1 . VAL 46 46 5937 1 . LYS 47 47 5937 1 . ALA 48 48 5937 1 . VAL 49 49 5937 1 . ILE 50 50 5937 1 . PRO 51 51 5937 1 . GLN 52 52 5937 1 . GLY 53 53 5937 1 . ALA 54 54 5937 1 . ALA 55 55 5937 1 . GLU 56 56 5937 1 . SER 57 57 5937 1 . ASP 58 58 5937 1 . GLY 59 59 5937 1 . ARG 60 60 5937 1 . ILE 61 61 5937 1 . HIS 62 62 5937 1 . LYS 63 63 5937 1 . GLY 64 64 5937 1 . ASP 65 65 5937 1 . ARG 66 66 5937 1 . VAL 67 67 5937 1 . LEU 68 68 5937 1 . ALA 69 69 5937 1 . VAL 70 70 5937 1 . ASN 71 71 5937 1 . GLY 72 72 5937 1 . VAL 73 73 5937 1 . SER 74 74 5937 1 . LEU 75 75 5937 1 . GLU 76 76 5937 1 . GLY 77 77 5937 1 . ALA 78 78 5937 1 . THR 79 79 5937 1 . HIS 80 80 5937 1 . LYS 81 81 5937 1 . GLN 82 82 5937 1 . ALA 83 83 5937 1 . VAL 84 84 5937 1 . GLU 85 85 5937 1 . THR 86 86 5937 1 . LEU 87 87 5937 1 . ARG 88 88 5937 1 . ASN 89 89 5937 1 . THR 90 90 5937 1 . GLY 91 91 5937 1 . GLN 92 92 5937 1 . VAL 93 93 5937 1 . VAL 94 94 5937 1 . HIS 95 95 5937 1 . LEU 96 96 5937 1 . LEU 97 97 5937 1 . LEU 98 98 5937 1 . GLU 99 99 5937 1 . LYS 100 100 5937 1 . GLY 101 101 5937 1 . GLN 102 102 5937 1 . SER 103 103 5937 1 . PRO 104 104 5937 1 . THR 105 105 5937 1 . SER 106 106 5937 1 . LYS 107 107 5937 1 . GLU 108 108 5937 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 5937 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PDZ2b . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5937 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 5937 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PDZ2b . 'recombinant technology' 'Escherichia coli' E.coli . . Escherichia coli C600 . . . . . . . . . . . . plasmid . . pGEX2T . . . . . . 5937 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5937 _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 'PDZ2b domain of PTP-Bas' '[U-13C; U-15N]' . . 1 $PDZ2b . . 2 . . mM . . . . 5937 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5937 _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 'PDZ2b domain of PTP-Bas' [U-15N] . . 1 $PDZ2b . . 2 . . mM . . . . 5937 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5937 _Sample.ID 3 _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 'PDZ2b domain of PTP-Bas' . . . 1 $PDZ2b . . 2 . . mM . . . . 5937 3 stop_ save_ ####################### # Sample conditions # ####################### save_Con_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Con_1 _Sample_condition_list.Entry_ID 5937 _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 6.8 0.1 n/a 5937 1 temperature 293 1 K 5937 1 stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Software.Sf_category software _Software.Sf_framecode XWIN-NMR _Software.Entry_ID 5937 _Software.ID 1 _Software.Name XWIN-NMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 5937 1 processing 5937 1 stop_ save_ save_Auremol _Software.Sf_category software _Software.Sf_framecode Auremol _Software.Entry_ID 5937 _Software.ID 2 _Software.Name AUREMOL _Software.Version . _Software.Details 'See http://www.biologie.uni-regensburg.de/Biophysik/Kalbitzer/software/' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated assignment of NOESYs' 5937 2 'manual assignment' 5937 2 stop_ 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 5937 _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 5937 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5937 _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 . . . 5937 1 2 NMR_spectrometer_2 Bruker DRX . 800 . . . 5937 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 5937 _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 15N-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 2 13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 3 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 4 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 5 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 6 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 7 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 8 15N-TOCSY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 9 15N-NOESY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 10 13C-NOESY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 11 1H-1H-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5937 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 13C-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 15N-TOCSY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 15N-NOESY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name 13C-NOESY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5937 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 1H-1H-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5937 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5937 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5937 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5937 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5937 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Con_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5937 1 . . 2 $sample_2 . 5937 1 . . 3 $sample_3 . 5937 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 44.958 . . 1 . . . . . . . . 5937 1 2 . 1 1 1 1 GLY HA2 H 1 3.873 . . 2 . . . . . . . . 5937 1 3 . 1 1 1 1 GLY HA3 H 1 4.145 . . 2 . . . . . . . . 5937 1 4 . 1 1 1 1 GLY C C 13 176.494 . . 1 . . . . . . . . 5937 1 5 . 1 1 2 2 SER H H 1 7.91 . . 1 . . . . . . . . 5937 1 6 . 1 1 2 2 SER N N 15 118.885 . . 1 . . . . . . . . 5937 1 7 . 1 1 2 2 SER CA C 13 57.745 . . 1 . . . . . . . . 5937 1 8 . 1 1 2 2 SER HA H 1 4.466 . . 1 . . . . . . . . 5937 1 9 . 1 1 2 2 SER C C 13 173.993 . . 1 . . . . . . . . 5937 1 10 . 1 1 2 2 SER CB C 13 63.596 . . 1 . . . . . . . . 5937 1 11 . 1 1 2 2 SER HB2 H 1 3.865 . . 1 . . . . . . . . 5937 1 12 . 1 1 2 2 SER HB3 H 1 3.865 . . 1 . . . . . . . . 5937 1 13 . 1 1 3 3 SER H H 1 8.464 . . 1 . . . . . . . . 5937 1 14 . 1 1 3 3 SER N N 15 118.829 . . 1 . . . . . . . . 5937 1 15 . 1 1 3 3 SER CA C 13 56.275 . . 1 . . . . . . . . 5937 1 16 . 1 1 3 3 SER HA H 1 4.78 . . 1 . . . . . . . . 5937 1 17 . 1 1 3 3 SER C C 13 174.63 . . 1 . . . . . . . . 5937 1 18 . 1 1 3 3 SER CB C 13 62.47 . . 1 . . . . . . . . 5937 1 19 . 1 1 3 3 SER HB2 H 1 3.77 . . 2 . . . . . . . . 5937 1 20 . 1 1 3 3 SER HB3 H 1 3.789 . . 2 . . . . . . . . 5937 1 21 . 1 1 5 5 PRO CA C 13 62.573 . . 1 . . . . . . . . 5937 1 22 . 1 1 5 5 PRO C C 13 175.244 . . 1 . . . . . . . . 5937 1 23 . 1 1 5 5 PRO CB C 13 30.921 . . 1 . . . . . . . . 5937 1 24 . 1 1 6 6 LYS H H 1 9.081 . . 1 . . . . . . . . 5937 1 25 . 1 1 6 6 LYS N N 15 124.198 . . 1 . . . . . . . . 5937 1 26 . 1 1 6 6 LYS CA C 13 53.184 . . 1 . . . . . . . . 5937 1 27 . 1 1 6 6 LYS HA H 1 5.181 . . 1 . . . . . . . . 5937 1 28 . 1 1 6 6 LYS C C 13 176.55 . . 1 . . . . . . . . 5937 1 29 . 1 1 6 6 LYS CB C 13 30.921 . . 1 . . . . . . . . 5937 1 30 . 1 1 6 6 LYS HG2 H 1 1.483 . . 1 . . . . . . . . 5937 1 31 . 1 1 6 6 LYS HG3 H 1 1.483 . . 1 . . . . . . . . 5937 1 32 . 1 1 6 6 LYS HD2 H 1 1.715 . . 1 . . . . . . . . 5937 1 33 . 1 1 6 6 LYS HD3 H 1 1.715 . . 1 . . . . . . . . 5937 1 34 . 1 1 7 7 PRO CA C 13 64.049 . . 1 . . . . . . . . 5937 1 35 . 1 1 7 7 PRO HA H 1 4.534 . . 1 . . . . . . . . 5937 1 36 . 1 1 7 7 PRO C C 13 177.431 . . 1 . . . . . . . . 5937 1 37 . 1 1 7 7 PRO CB C 13 31.422 . . 1 . . . . . . . . 5937 1 38 . 1 1 7 7 PRO HB2 H 1 1.947 . . 2 . . . . . . . . 5937 1 39 . 1 1 7 7 PRO HB3 H 1 2.446 . . 2 . . . . . . . . 5937 1 40 . 1 1 7 7 PRO HG2 H 1 1.886 . . 1 . . . . . . . . 5937 1 41 . 1 1 7 7 PRO HG3 H 1 1.886 . . 1 . . . . . . . . 5937 1 42 . 1 1 7 7 PRO HD2 H 1 3.893 . . 1 . . . . . . . . 5937 1 43 . 1 1 7 7 PRO HD3 H 1 3.893 . . 1 . . . . . . . . 5937 1 44 . 1 1 8 8 GLY H H 1 9.054 . . 1 . . . . . . . . 5937 1 45 . 1 1 8 8 GLY N N 15 113.884 . . 1 . . . . . . . . 5937 1 46 . 1 1 8 8 GLY CA C 13 44.902 . . 1 . . . . . . . . 5937 1 47 . 1 1 8 8 GLY HA2 H 1 4.363 . . 2 . . . . . . . . 5937 1 48 . 1 1 8 8 GLY HA3 H 1 3.873 . . 2 . . . . . . . . 5937 1 49 . 1 1 8 8 GLY C C 13 173.71 . . 1 . . . . . . . . 5937 1 50 . 1 1 9 9 ASP H H 1 8.39 . . 1 . . . . . . . . 5937 1 51 . 1 1 9 9 ASP N N 15 121.698 . . 1 . . . . . . . . 5937 1 52 . 1 1 9 9 ASP CA C 13 53.735 . . 1 . . . . . . . . 5937 1 53 . 1 1 9 9 ASP HA H 1 4.581 . . 1 . . . . . . . . 5937 1 54 . 1 1 9 9 ASP C C 13 175.869 . . 1 . . . . . . . . 5937 1 55 . 1 1 9 9 ASP CB C 13 41.288 . . 1 . . . . . . . . 5937 1 56 . 1 1 9 9 ASP HB2 H 1 2.629 . . 2 . . . . . . . . 5937 1 57 . 1 1 9 9 ASP HB3 H 1 2.947 . . 2 . . . . . . . . 5937 1 58 . 1 1 10 10 ILE H H 1 8.475 . . 1 . . . . . . . . 5937 1 59 . 1 1 10 10 ILE N N 15 122.01 . . 1 . . . . . . . . 5937 1 60 . 1 1 10 10 ILE CA C 13 59.39 . . 1 . . . . . . . . 5937 1 61 . 1 1 10 10 ILE HA H 1 4.254 . . 1 . . . . . . . . 5937 1 62 . 1 1 10 10 ILE C C 13 176.494 . . 1 . . . . . . . . 5937 1 63 . 1 1 10 10 ILE CB C 13 37.61 . . 1 . . . . . . . . 5937 1 64 . 1 1 10 10 ILE HB H 1 1.693 . . 1 . . . . . . . . 5937 1 65 . 1 1 10 10 ILE CG2 C 13 17.53 . . 1 . . . . . . . . 5937 1 66 . 1 1 10 10 ILE HG21 H 1 1.366 . . 1 . . . . . . . . 5937 1 67 . 1 1 10 10 ILE HG22 H 1 1.366 . . 1 . . . . . . . . 5937 1 68 . 1 1 10 10 ILE HG23 H 1 1.366 . . 1 . . . . . . . . 5937 1 69 . 1 1 10 10 ILE CG1 C 13 27.59 . . 1 . . . . . . . . 5937 1 70 . 1 1 10 10 ILE HG12 H 1 1.128 . . 1 . . . . . . . . 5937 1 71 . 1 1 10 10 ILE HG13 H 1 1.128 . . 1 . . . . . . . . 5937 1 72 . 1 1 10 10 ILE CD1 C 13 14.18 . . 1 . . . . . . . . 5937 1 73 . 1 1 10 10 ILE HD11 H 1 0.705 . . 1 . . . . . . . . 5937 1 74 . 1 1 10 10 ILE HD12 H 1 0.705 . . 1 . . . . . . . . 5937 1 75 . 1 1 10 10 ILE HD13 H 1 0.705 . . 1 . . . . . . . . 5937 1 76 . 1 1 11 11 PHE H H 1 7.91 . . 1 . . . . . . . . 5937 1 77 . 1 1 11 11 PHE N N 15 126.073 . . 1 . . . . . . . . 5937 1 78 . 1 1 11 11 PHE CA C 13 54.81 . . 1 . . . . . . . . 5937 1 79 . 1 1 11 11 PHE HA H 1 5.072 . . 1 . . . . . . . . 5937 1 80 . 1 1 11 11 PHE C C 13 175.869 . . 1 . . . . . . . . 5937 1 81 . 1 1 11 11 PHE CB C 13 41.248 . . 1 . . . . . . . . 5937 1 82 . 1 1 11 11 PHE HB2 H 1 1.748 . . 1 . . . . . . . . 5937 1 83 . 1 1 11 11 PHE HB3 H 1 1.748 . . 1 . . . . . . . . 5937 1 84 . 1 1 11 11 PHE HD1 H 1 7.065 . . 1 . . . . . . . . 5937 1 85 . 1 1 11 11 PHE HD2 H 1 7.065 . . 1 . . . . . . . . 5937 1 86 . 1 1 11 11 PHE HE1 H 1 6.805 . . 1 . . . . . . . . 5937 1 87 . 1 1 11 11 PHE HE2 H 1 6.805 . . 1 . . . . . . . . 5937 1 88 . 1 1 11 11 PHE HZ H 1 7.367 . . 1 . . . . . . . . 5937 1 89 . 1 1 12 12 GLU H H 1 8.563 . . 1 . . . . . . . . 5937 1 90 . 1 1 12 12 GLU N N 15 118.885 . . 1 . . . . . . . . 5937 1 91 . 1 1 12 12 GLU CA C 13 53.638 . . 1 . . . . . . . . 5937 1 92 . 1 1 12 12 GLU HA H 1 5.072 . . 1 . . . . . . . . 5937 1 93 . 1 1 12 12 GLU C C 13 175.869 . . 1 . . . . . . . . 5937 1 94 . 1 1 12 12 GLU CB C 13 33.038 . . 1 . . . . . . . . 5937 1 95 . 1 1 12 12 GLU HB2 H 1 3.764 . . 1 . . . . . . . . 5937 1 96 . 1 1 12 12 GLU HB3 H 1 3.764 . . 1 . . . . . . . . 5937 1 97 . 1 1 12 12 GLU HG2 H 1 4.69 . . 1 . . . . . . . . 5937 1 98 . 1 1 12 12 GLU HG3 H 1 4.69 . . 1 . . . . . . . . 5937 1 99 . 1 1 13 13 VAL H H 1 8.631 . . 1 . . . . . . . . 5937 1 100 . 1 1 13 13 VAL N N 15 120.135 . . 1 . . . . . . . . 5937 1 101 . 1 1 13 13 VAL CA C 13 60.914 . . 1 . . . . . . . . 5937 1 102 . 1 1 13 13 VAL HA H 1 4.69 . . 1 . . . . . . . . 5937 1 103 . 1 1 13 13 VAL C C 13 173.056 . . 1 . . . . . . . . 5937 1 104 . 1 1 13 13 VAL CB C 13 36.086 . . 1 . . . . . . . . 5937 1 105 . 1 1 13 13 VAL HB H 1 4.091 . . 1 . . . . . . . . 5937 1 106 . 1 1 13 13 VAL CG1 C 13 21.14 . . 1 . . . . . . . . 5937 1 107 . 1 1 13 13 VAL HG11 H 1 0.767 . . 1 . . . . . . . . 5937 1 108 . 1 1 13 13 VAL HG12 H 1 0.767 . . 1 . . . . . . . . 5937 1 109 . 1 1 13 13 VAL HG13 H 1 0.767 . . 1 . . . . . . . . 5937 1 110 . 1 1 13 13 VAL HG21 H 1 1.802 . . 1 . . . . . . . . 5937 1 111 . 1 1 13 13 VAL HG22 H 1 1.802 . . 1 . . . . . . . . 5937 1 112 . 1 1 13 13 VAL HG23 H 1 1.802 . . 1 . . . . . . . . 5937 1 113 . 1 1 14 14 GLU H H 1 7.869 . . 1 . . . . . . . . 5937 1 114 . 1 1 14 14 GLU N N 15 126.073 . . 1 . . . . . . . . 5937 1 115 . 1 1 14 14 GLU CA C 13 54.228 . . 1 . . . . . . . . 5937 1 116 . 1 1 14 14 GLU HA H 1 4.908 . . 1 . . . . . . . . 5937 1 117 . 1 1 14 14 GLU C C 13 176.33 . . 1 . . . . . . . . 5937 1 118 . 1 1 14 14 GLU CB C 13 30.431 . . 1 . . . . . . . . 5937 1 119 . 1 1 14 14 GLU HB2 H 1 1.802 . . 1 . . . . . . . . 5937 1 120 . 1 1 14 14 GLU HB3 H 1 1.802 . . 1 . . . . . . . . 5937 1 121 . 1 1 14 14 GLU HG2 H 1 2.038 . . 1 . . . . . . . . 5937 1 122 . 1 1 14 14 GLU HG3 H 1 2.038 . . 1 . . . . . . . . 5937 1 123 . 1 1 15 15 LEU H H 1 8.904 . . 1 . . . . . . . . 5937 1 124 . 1 1 15 15 LEU N N 15 126.386 . . 1 . . . . . . . . 5937 1 125 . 1 1 15 15 LEU CA C 13 52.719 . . 1 . . . . . . . . 5937 1 126 . 1 1 15 15 LEU HA H 1 4.636 . . 1 . . . . . . . . 5937 1 127 . 1 1 15 15 LEU C C 13 173.681 . . 1 . . . . . . . . 5937 1 128 . 1 1 15 15 LEU CB C 13 45.443 . . 1 . . . . . . . . 5937 1 129 . 1 1 15 15 LEU HB2 H 1 1.248 . . 2 . . . . . . . . 5937 1 130 . 1 1 15 15 LEU HB3 H 1 1.388 . . 2 . . . . . . . . 5937 1 131 . 1 1 15 15 LEU HD11 H 1 0.713 . . 1 . . . . . . . . 5937 1 132 . 1 1 15 15 LEU HD12 H 1 0.713 . . 1 . . . . . . . . 5937 1 133 . 1 1 15 15 LEU HD13 H 1 0.713 . . 1 . . . . . . . . 5937 1 134 . 1 1 15 15 LEU HD21 H 1 0.713 . . 1 . . . . . . . . 5937 1 135 . 1 1 15 15 LEU HD22 H 1 0.713 . . 1 . . . . . . . . 5937 1 136 . 1 1 15 15 LEU HD23 H 1 0.713 . . 1 . . . . . . . . 5937 1 137 . 1 1 16 16 ALA H H 1 8.543 . . 1 . . . . . . . . 5937 1 138 . 1 1 16 16 ALA N N 15 126.699 . . 1 . . . . . . . . 5937 1 139 . 1 1 16 16 ALA CA C 13 49.4 . . 1 . . . . . . . . 5937 1 140 . 1 1 16 16 ALA HA H 1 5.072 . . 1 . . . . . . . . 5937 1 141 . 1 1 16 16 ALA C C 13 177.12 . . 1 . . . . . . . . 5937 1 142 . 1 1 16 16 ALA CB C 13 19.015 . . 1 . . . . . . . . 5937 1 143 . 1 1 16 16 ALA HB1 H 1 1.312 . . 1 . . . . . . . . 5937 1 144 . 1 1 16 16 ALA HB2 H 1 1.312 . . 1 . . . . . . . . 5937 1 145 . 1 1 16 16 ALA HB3 H 1 1.312 . . 1 . . . . . . . . 5937 1 146 . 1 1 17 17 LYS H H 1 8.536 . . 1 . . . . . . . . 5937 1 147 . 1 1 17 17 LYS N N 15 120.135 . . 1 . . . . . . . . 5937 1 148 . 1 1 17 17 LYS CA C 13 57.505 . . 1 . . . . . . . . 5937 1 149 . 1 1 17 17 LYS HA H 1 4.581 . . 1 . . . . . . . . 5937 1 150 . 1 1 17 17 LYS C C 13 176.181 . . 1 . . . . . . . . 5937 1 151 . 1 1 17 17 LYS CB C 13 34.2 . . 1 . . . . . . . . 5937 1 152 . 1 1 17 17 LYS HB2 H 1 1.748 . . 1 . . . . . . . . 5937 1 153 . 1 1 17 17 LYS HB3 H 1 1.748 . . 1 . . . . . . . . 5937 1 154 . 1 1 17 17 LYS HG2 H 1 1.421 . . 1 . . . . . . . . 5937 1 155 . 1 1 17 17 LYS HG3 H 1 1.421 . . 1 . . . . . . . . 5937 1 156 . 1 1 17 17 LYS HE2 H 1 3.764 . . 1 . . . . . . . . 5937 1 157 . 1 1 17 17 LYS HE3 H 1 3.764 . . 1 . . . . . . . . 5937 1 158 . 1 1 18 18 ASN H H 1 8.134 . . 1 . . . . . . . . 5937 1 159 . 1 1 18 18 ASN N N 15 117.322 . . 1 . . . . . . . . 5937 1 160 . 1 1 18 18 ASN CA C 13 52.26 . . 1 . . . . . . . . 5937 1 161 . 1 1 18 18 ASN HA H 1 4.854 . . 1 . . . . . . . . 5937 1 162 . 1 1 18 18 ASN C C 13 174.931 . . 1 . . . . . . . . 5937 1 163 . 1 1 18 18 ASN CB C 13 40.2 . . 1 . . . . . . . . 5937 1 164 . 1 1 18 18 ASN HB2 H 1 2.783 . . 1 . . . . . . . . 5937 1 165 . 1 1 18 18 ASN HB3 H 1 2.783 . . 1 . . . . . . . . 5937 1 166 . 1 1 18 18 ASN CG C 13 175.96 . . 1 . . . . . . . . 5937 1 167 . 1 1 18 18 ASN ND2 N 15 113.09 . . 1 . . . . . . . . 5937 1 168 . 1 1 19 19 ASP H H 1 9.299 . . 1 . . . . . . . . 5937 1 169 . 1 1 19 19 ASP N N 15 125.761 . . 1 . . . . . . . . 5937 1 170 . 1 1 19 19 ASP CA C 13 55.32 . . 1 . . . . . . . . 5937 1 171 . 1 1 19 19 ASP HA H 1 4.63 . . 1 . . . . . . . . 5937 1 172 . 1 1 19 19 ASP C C 13 175.244 . . 1 . . . . . . . . 5937 1 173 . 1 1 19 19 ASP CB C 13 38.661 . . 1 . . . . . . . . 5937 1 174 . 1 1 19 19 ASP HB2 H 1 2.783 . . 1 . . . . . . . . 5937 1 175 . 1 1 19 19 ASP HB3 H 1 2.783 . . 1 . . . . . . . . 5937 1 176 . 1 1 20 20 ASN H H 1 8.952 . . 1 . . . . . . . . 5937 1 177 . 1 1 20 20 ASN N N 15 110.446 . . 1 . . . . . . . . 5937 1 178 . 1 1 20 20 ASN CA C 13 53.726 . . 1 . . . . . . . . 5937 1 179 . 1 1 20 20 ASN HA H 1 4.254 . . 1 . . . . . . . . 5937 1 180 . 1 1 20 20 ASN C C 13 174.306 . . 1 . . . . . . . . 5937 1 181 . 1 1 20 20 ASN CB C 13 38.183 . . 1 . . . . . . . . 5937 1 182 . 1 1 20 20 ASN HB2 H 1 2.776 . . 2 . . . . . . . . 5937 1 183 . 1 1 20 20 ASN HB3 H 1 3.1 . . 2 . . . . . . . . 5937 1 184 . 1 1 21 21 SER H H 1 7.95 . . 1 . . . . . . . . 5937 1 185 . 1 1 21 21 SER N N 15 112.009 . . 1 . . . . . . . . 5937 1 186 . 1 1 21 21 SER CA C 13 55.856 . . 1 . . . . . . . . 5937 1 187 . 1 1 21 21 SER HA H 1 4.854 . . 1 . . . . . . . . 5937 1 188 . 1 1 21 21 SER C C 13 176.494 . . 1 . . . . . . . . 5937 1 189 . 1 1 21 21 SER CB C 13 64.588 . . 1 . . . . . . . . 5937 1 190 . 1 1 21 21 SER HB2 H 1 3.764 . . 1 . . . . . . . . 5937 1 191 . 1 1 21 21 SER HB3 H 1 3.764 . . 1 . . . . . . . . 5937 1 192 . 1 1 22 22 LEU H H 1 9.43 . . 1 . . . . . . . . 5937 1 193 . 1 1 22 22 LEU N N 15 127.8 . . 1 . . . . . . . . 5937 1 194 . 1 1 22 22 LEU CA C 13 55.76 . . 1 . . . . . . . . 5937 1 195 . 1 1 22 22 LEU HA H 1 4.35 . . 1 . . . . . . . . 5937 1 196 . 1 1 22 22 LEU C C 13 176.806 . . 1 . . . . . . . . 5937 1 197 . 1 1 22 22 LEU CB C 13 42.846 . . 1 . . . . . . . . 5937 1 198 . 1 1 22 22 LEU HB2 H 1 1.748 . . 1 . . . . . . . . 5937 1 199 . 1 1 22 22 LEU HB3 H 1 1.748 . . 1 . . . . . . . . 5937 1 200 . 1 1 22 22 LEU CG C 13 26.77 . . 1 . . . . . . . . 5937 1 201 . 1 1 22 22 LEU CD1 C 13 24.63 . . 1 . . . . . . . . 5937 1 202 . 1 1 22 22 LEU HD11 H 1 0.88 . . 1 . . . . . . . . 5937 1 203 . 1 1 22 22 LEU HD12 H 1 0.88 . . 1 . . . . . . . . 5937 1 204 . 1 1 22 22 LEU HD13 H 1 0.88 . . 1 . . . . . . . . 5937 1 205 . 1 1 22 22 LEU CD2 C 13 24.2 . . 1 . . . . . . . . 5937 1 206 . 1 1 22 22 LEU HD21 H 1 0.71 . . 1 . . . . . . . . 5937 1 207 . 1 1 22 22 LEU HD22 H 1 0.71 . . 1 . . . . . . . . 5937 1 208 . 1 1 22 22 LEU HD23 H 1 0.71 . . 1 . . . . . . . . 5937 1 209 . 1 1 22 22 LEU HG H 1 1.475 . . 1 . . . . . . . . 5937 1 210 . 1 1 23 23 GLY H H 1 8.795 . . 1 . . . . . . . . 5937 1 211 . 1 1 23 23 GLY N N 15 105.133 . . 1 . . . . . . . . 5937 1 212 . 1 1 23 23 GLY CA C 13 46.478 . . 1 . . . . . . . . 5937 1 213 . 1 1 23 23 GLY HA2 H 1 4.145 . . 2 . . . . . . . . 5937 1 214 . 1 1 23 23 GLY HA3 H 1 3.818 . . 2 . . . . . . . . 5937 1 215 . 1 1 23 23 GLY C C 13 175.869 . . 1 . . . . . . . . 5937 1 216 . 1 1 24 24 ILE H H 1 7.705 . . 1 . . . . . . . . 5937 1 217 . 1 1 24 24 ILE N N 15 114.822 . . 1 . . . . . . . . 5937 1 218 . 1 1 24 24 ILE CA C 13 59.3 . . 1 . . . . . . . . 5937 1 219 . 1 1 24 24 ILE HA H 1 5.017 . . 1 . . . . . . . . 5937 1 220 . 1 1 24 24 ILE C C 13 173.681 . . 1 . . . . . . . . 5937 1 221 . 1 1 24 24 ILE CB C 13 41.976 . . 1 . . . . . . . . 5937 1 222 . 1 1 24 24 ILE HB H 1 1.7 . . 1 . . . . . . . . 5937 1 223 . 1 1 24 24 ILE CG2 C 13 17.53 . . 1 . . . . . . . . 5937 1 224 . 1 1 24 24 ILE HG21 H 1 0.705 . . 1 . . . . . . . . 5937 1 225 . 1 1 24 24 ILE HG22 H 1 0.705 . . 1 . . . . . . . . 5937 1 226 . 1 1 24 24 ILE HG23 H 1 0.705 . . 1 . . . . . . . . 5937 1 227 . 1 1 24 24 ILE HD11 H 1 0.657 . . 1 . . . . . . . . 5937 1 228 . 1 1 24 24 ILE HD12 H 1 0.657 . . 1 . . . . . . . . 5937 1 229 . 1 1 24 24 ILE HD13 H 1 0.657 . . 1 . . . . . . . . 5937 1 230 . 1 1 25 25 SER H H 1 8.638 . . 1 . . . . . . . . 5937 1 231 . 1 1 25 25 SER N N 15 119.51 . . 1 . . . . . . . . 5937 1 232 . 1 1 25 25 SER CA C 13 55.72 . . 1 . . . . . . . . 5937 1 233 . 1 1 25 25 SER HA H 1 5.017 . . 1 . . . . . . . . 5937 1 234 . 1 1 25 25 SER C C 13 174.931 . . 1 . . . . . . . . 5937 1 235 . 1 1 25 25 SER CB C 13 64.65 . . 1 . . . . . . . . 5937 1 236 . 1 1 25 25 SER HB2 H 1 3.818 . . 1 . . . . . . . . 5937 1 237 . 1 1 25 25 SER HB3 H 1 3.818 . . 1 . . . . . . . . 5937 1 238 . 1 1 26 26 VAL H H 1 9.197 . . 1 . . . . . . . . 5937 1 239 . 1 1 26 26 VAL N N 15 117.009 . . 1 . . . . . . . . 5937 1 240 . 1 1 26 26 VAL CA C 13 58.842 . . 1 . . . . . . . . 5937 1 241 . 1 1 26 26 VAL HA H 1 5.558 . . 1 . . . . . . . . 5937 1 242 . 1 1 26 26 VAL C C 13 177.119 . . 1 . . . . . . . . 5937 1 243 . 1 1 26 26 VAL CB C 13 35.031 . . 1 . . . . . . . . 5937 1 244 . 1 1 26 26 VAL HB H 1 2.06 . . 1 . . . . . . . . 5937 1 245 . 1 1 26 26 VAL HG11 H 1 0.604 . . 1 . . . . . . . . 5937 1 246 . 1 1 26 26 VAL HG12 H 1 0.604 . . 1 . . . . . . . . 5937 1 247 . 1 1 26 26 VAL HG13 H 1 0.604 . . 1 . . . . . . . . 5937 1 248 . 1 1 26 26 VAL HG21 H 1 0.589 . . 1 . . . . . . . . 5937 1 249 . 1 1 26 26 VAL HG22 H 1 0.589 . . 1 . . . . . . . . 5937 1 250 . 1 1 26 26 VAL HG23 H 1 0.589 . . 1 . . . . . . . . 5937 1 251 . 1 1 27 27 THR H H 1 9.054 . . 1 . . . . . . . . 5937 1 252 . 1 1 27 27 THR N N 15 114.197 . . 1 . . . . . . . . 5937 1 253 . 1 1 27 27 THR CA C 13 59.518 . . 1 . . . . . . . . 5937 1 254 . 1 1 27 27 THR HA H 1 4.418 . . 1 . . . . . . . . 5937 1 255 . 1 1 27 27 THR C C 13 170.868 . . 1 . . . . . . . . 5937 1 256 . 1 1 27 27 THR CB C 13 70.343 . . 1 . . . . . . . . 5937 1 257 . 1 1 27 27 THR HB H 1 3.927 . . 1 . . . . . . . . 5937 1 258 . 1 1 27 27 THR HG21 H 1 1.046 . . 1 . . . . . . . . 5937 1 259 . 1 1 27 27 THR HG22 H 1 1.046 . . 1 . . . . . . . . 5937 1 260 . 1 1 27 27 THR HG23 H 1 1.046 . . 1 . . . . . . . . 5937 1 261 . 1 1 28 28 VAL H H 1 8.066 . . 1 . . . . . . . . 5937 1 262 . 1 1 28 28 VAL N N 15 123.573 . . 1 . . . . . . . . 5937 1 263 . 1 1 28 28 VAL CA C 13 60.49 . . 1 . . . . . . . . 5937 1 264 . 1 1 28 28 VAL HA H 1 3.927 . . 1 . . . . . . . . 5937 1 265 . 1 1 28 28 VAL C C 13 175.244 . . 1 . . . . . . . . 5937 1 266 . 1 1 28 28 VAL CB C 13 32.63 . . 1 . . . . . . . . 5937 1 267 . 1 1 28 28 VAL HB H 1 2.184 . . 1 . . . . . . . . 5937 1 268 . 1 1 28 28 VAL HG11 H 1 0.876 . . 1 . . . . . . . . 5937 1 269 . 1 1 28 28 VAL HG12 H 1 0.876 . . 1 . . . . . . . . 5937 1 270 . 1 1 28 28 VAL HG13 H 1 0.876 . . 1 . . . . . . . . 5937 1 271 . 1 1 28 28 VAL HG21 H 1 1.421 . . 1 . . . . . . . . 5937 1 272 . 1 1 28 28 VAL HG22 H 1 1.421 . . 1 . . . . . . . . 5937 1 273 . 1 1 28 28 VAL HG23 H 1 1.421 . . 1 . . . . . . . . 5937 1 274 . 1 1 29 29 LEU H H 1 8.809 . . 1 . . . . . . . . 5937 1 275 . 1 1 29 29 LEU N N 15 123.573 . . 1 . . . . . . . . 5937 1 276 . 1 1 29 29 LEU CA C 13 53.23 . . 1 . . . . . . . . 5937 1 277 . 1 1 29 29 LEU HA H 1 4.363 . . 1 . . . . . . . . 5937 1 278 . 1 1 29 29 LEU C C 13 175.869 . . 1 . . . . . . . . 5937 1 279 . 1 1 29 29 LEU CB C 13 43.3 . . 1 . . . . . . . . 5937 1 280 . 1 1 29 29 LEU HB2 H 1 1.645 . . 1 . . . . . . . . 5937 1 281 . 1 1 29 29 LEU HB3 H 1 1.645 . . 1 . . . . . . . . 5937 1 282 . 1 1 29 29 LEU CD1 C 13 24.63 . . 1 . . . . . . . . 5937 1 283 . 1 1 29 29 LEU HD11 H 1 1.098 . . 1 . . . . . . . . 5937 1 284 . 1 1 29 29 LEU HD12 H 1 1.098 . . 1 . . . . . . . . 5937 1 285 . 1 1 29 29 LEU HD13 H 1 1.098 . . 1 . . . . . . . . 5937 1 286 . 1 1 29 29 LEU CD2 C 13 24.2 . . 1 . . . . . . . . 5937 1 287 . 1 1 29 29 LEU HD21 H 1 0.824 . . 1 . . . . . . . . 5937 1 288 . 1 1 29 29 LEU HD22 H 1 0.824 . . 1 . . . . . . . . 5937 1 289 . 1 1 29 29 LEU HD23 H 1 0.824 . . 1 . . . . . . . . 5937 1 290 . 1 1 29 29 LEU HG H 1 1.415 . . 1 . . . . . . . . 5937 1 291 . 1 1 30 30 PHE H H 1 8.611 . . 1 . . . . . . . . 5937 1 292 . 1 1 30 30 PHE N N 15 121.073 . . 1 . . . . . . . . 5937 1 293 . 1 1 30 30 PHE CA C 13 56.82 . . 1 . . . . . . . . 5937 1 294 . 1 1 30 30 PHE HA H 1 4.581 . . 1 . . . . . . . . 5937 1 295 . 1 1 30 30 PHE C C 13 174.931 . . 1 . . . . . . . . 5937 1 296 . 1 1 30 30 PHE CB C 13 39.879 . . 1 . . . . . . . . 5937 1 297 . 1 1 30 30 PHE HB2 H 1 3.056 . . 2 . . . . . . . . 5937 1 298 . 1 1 30 30 PHE HB3 H 1 2.783 . . 2 . . . . . . . . 5937 1 299 . 1 1 30 30 PHE HD1 H 1 7.95 . . 1 . . . . . . . . 5937 1 300 . 1 1 30 30 PHE HD2 H 1 7.95 . . 1 . . . . . . . . 5937 1 301 . 1 1 30 30 PHE HE1 H 1 7.127 . . 1 . . . . . . . . 5937 1 302 . 1 1 30 30 PHE HE2 H 1 7.127 . . 1 . . . . . . . . 5937 1 303 . 1 1 30 30 PHE HZ H 1 7.279 . . 1 . . . . . . . . 5937 1 304 . 1 1 31 31 ASP H H 1 8.911 . . 1 . . . . . . . . 5937 1 305 . 1 1 31 31 ASP N N 15 122.01 . . 1 . . . . . . . . 5937 1 306 . 1 1 31 31 ASP CA C 13 53.7 . . 1 . . . . . . . . 5937 1 307 . 1 1 31 31 ASP HA H 1 4.745 . . 1 . . . . . . . . 5937 1 308 . 1 1 31 31 ASP C C 13 176.86 . . 1 . . . . . . . . 5937 1 309 . 1 1 31 31 ASP CB C 13 41.258 . . 1 . . . . . . . . 5937 1 310 . 1 1 31 31 ASP HB2 H 1 2.62 . . 1 . . . . . . . . 5937 1 311 . 1 1 31 31 ASP HB3 H 1 2.62 . . 1 . . . . . . . . 5937 1 312 . 1 1 32 32 LYS H H 1 7.962 . . 1 . . . . . . . . 5937 1 313 . 1 1 32 32 LYS N N 15 112.135 . . 1 . . . . . . . . 5937 1 314 . 1 1 32 32 LYS CA C 13 55.828 . . 1 . . . . . . . . 5937 1 315 . 1 1 32 32 LYS HA H 1 4.636 . . 1 . . . . . . . . 5937 1 316 . 1 1 32 32 LYS C C 13 175.244 . . 1 . . . . . . . . 5937 1 317 . 1 1 32 32 LYS CB C 13 30.444 . . 1 . . . . . . . . 5937 1 318 . 1 1 32 32 LYS HB2 H 1 1.77 . . 1 . . . . . . . . 5937 1 319 . 1 1 32 32 LYS HB3 H 1 1.77 . . 1 . . . . . . . . 5937 1 320 . 1 1 32 32 LYS HD2 H 1 1.654 . . 1 . . . . . . . . 5937 1 321 . 1 1 32 32 LYS HD3 H 1 1.654 . . 1 . . . . . . . . 5937 1 322 . 1 1 32 32 LYS HE2 H 1 3.156 . . 1 . . . . . . . . 5937 1 323 . 1 1 32 32 LYS HE3 H 1 3.156 . . 1 . . . . . . . . 5937 1 324 . 1 1 33 33 GLY H H 1 8.727 . . 1 . . . . . . . . 5937 1 325 . 1 1 33 33 GLY N N 15 112.009 . . 1 . . . . . . . . 5937 1 326 . 1 1 33 33 GLY CA C 13 44.905 . . 1 . . . . . . . . 5937 1 327 . 1 1 33 33 GLY HA2 H 1 3.927 . . 2 . . . . . . . . 5937 1 328 . 1 1 33 33 GLY HA3 H 1 3.709 . . 2 . . . . . . . . 5937 1 329 . 1 1 33 33 GLY C C 13 174.306 . . 1 . . . . . . . . 5937 1 330 . 1 1 34 34 GLY H H 1 8.209 . . 1 . . . . . . . . 5937 1 331 . 1 1 34 34 GLY N N 15 108.883 . . 1 . . . . . . . . 5937 1 332 . 1 1 34 34 GLY CA C 13 44.918 . . 1 . . . . . . . . 5937 1 333 . 1 1 34 34 GLY HA2 H 1 3.927 . . 1 . . . . . . . . 5937 1 334 . 1 1 34 34 GLY HA3 H 1 3.927 . . 1 . . . . . . . . 5937 1 335 . 1 1 34 34 GLY C C 13 173.993 . . 1 . . . . . . . . 5937 1 336 . 1 1 35 35 VAL H H 1 8.196 . . 1 . . . . . . . . 5937 1 337 . 1 1 35 35 VAL N N 15 118.572 . . 1 . . . . . . . . 5937 1 338 . 1 1 35 35 VAL CA C 13 62.536 . . 1 . . . . . . . . 5937 1 339 . 1 1 35 35 VAL HA H 1 4.12 . . 1 . . . . . . . . 5937 1 340 . 1 1 35 35 VAL C C 13 176.181 . . 1 . . . . . . . . 5937 1 341 . 1 1 35 35 VAL CB C 13 31.986 . . 1 . . . . . . . . 5937 1 342 . 1 1 35 35 VAL HB H 1 2.02 . . 1 . . . . . . . . 5937 1 343 . 1 1 35 35 VAL HG11 H 1 0.876 . . 1 . . . . . . . . 5937 1 344 . 1 1 35 35 VAL HG12 H 1 0.876 . . 1 . . . . . . . . 5937 1 345 . 1 1 35 35 VAL HG13 H 1 0.876 . . 1 . . . . . . . . 5937 1 346 . 1 1 35 35 VAL HG21 H 1 0.876 . . 1 . . . . . . . . 5937 1 347 . 1 1 35 35 VAL HG22 H 1 0.876 . . 1 . . . . . . . . 5937 1 348 . 1 1 35 35 VAL HG23 H 1 0.876 . . 1 . . . . . . . . 5937 1 349 . 1 1 36 36 ASN H H 1 8.645 . . 1 . . . . . . . . 5937 1 350 . 1 1 36 36 ASN N N 15 120.448 . . 1 . . . . . . . . 5937 1 351 . 1 1 36 36 ASN CA C 13 52.697 . . 1 . . . . . . . . 5937 1 352 . 1 1 36 36 ASN HA H 1 4.745 . . 1 . . . . . . . . 5937 1 353 . 1 1 36 36 ASN C C 13 174.931 . . 1 . . . . . . . . 5937 1 354 . 1 1 36 36 ASN CB C 13 38.177 . . 1 . . . . . . . . 5937 1 355 . 1 1 36 36 ASN HB2 H 1 2.764 . . 2 . . . . . . . . 5937 1 356 . 1 1 36 36 ASN HB3 H 1 2.891 . . 2 . . . . . . . . 5937 1 357 . 1 1 37 37 THR H H 1 8.039 . . 1 . . . . . . . . 5937 1 358 . 1 1 37 37 THR N N 15 113.259 . . 1 . . . . . . . . 5937 1 359 . 1 1 37 37 THR CA C 13 61.515 . . 1 . . . . . . . . 5937 1 360 . 1 1 37 37 THR HA H 1 3.873 . . 1 . . . . . . . . 5937 1 361 . 1 1 37 37 THR C C 13 174.306 . . 1 . . . . . . . . 5937 1 362 . 1 1 37 37 THR CB C 13 69.212 . . 1 . . . . . . . . 5937 1 363 . 1 1 37 37 THR HB H 1 3.873 . . 1 . . . . . . . . 5937 1 364 . 1 1 37 37 THR HG21 H 1 1.148 . . 1 . . . . . . . . 5937 1 365 . 1 1 37 37 THR HG22 H 1 1.148 . . 1 . . . . . . . . 5937 1 366 . 1 1 37 37 THR HG23 H 1 1.148 . . 1 . . . . . . . . 5937 1 367 . 1 1 38 38 SER H H 1 8.386 . . 1 . . . . . . . . 5937 1 368 . 1 1 38 38 SER N N 15 117.322 . . 1 . . . . . . . . 5937 1 369 . 1 1 38 38 SER CA C 13 58.42 . . 1 . . . . . . . . 5937 1 370 . 1 1 38 38 SER HA H 1 4.309 . . 1 . . . . . . . . 5937 1 371 . 1 1 38 38 SER C C 13 174.306 . . 1 . . . . . . . . 5937 1 372 . 1 1 38 38 SER CB C 13 63.495 . . 1 . . . . . . . . 5937 1 373 . 1 1 38 38 SER HB2 H 1 3.873 . . 1 . . . . . . . . 5937 1 374 . 1 1 38 38 SER HB3 H 1 3.873 . . 1 . . . . . . . . 5937 1 375 . 1 1 39 39 VAL H H 1 7.971 . . 1 . . . . . . . . 5937 1 376 . 1 1 39 39 VAL N N 15 120.448 . . 1 . . . . . . . . 5937 1 377 . 1 1 39 39 VAL CA C 13 61.875 . . 1 . . . . . . . . 5937 1 378 . 1 1 39 39 VAL HA H 1 4.091 . . 1 . . . . . . . . 5937 1 379 . 1 1 39 39 VAL C C 13 175.244 . . 1 . . . . . . . . 5937 1 380 . 1 1 39 39 VAL CB C 13 32.37 . . 1 . . . . . . . . 5937 1 381 . 1 1 39 39 VAL HB H 1 1.966 . . 1 . . . . . . . . 5937 1 382 . 1 1 39 39 VAL HG11 H 1 0.822 . . 1 . . . . . . . . 5937 1 383 . 1 1 39 39 VAL HG12 H 1 0.822 . . 1 . . . . . . . . 5937 1 384 . 1 1 39 39 VAL HG13 H 1 0.822 . . 1 . . . . . . . . 5937 1 385 . 1 1 39 39 VAL HG21 H 1 0.822 . . 1 . . . . . . . . 5937 1 386 . 1 1 39 39 VAL HG22 H 1 0.822 . . 1 . . . . . . . . 5937 1 387 . 1 1 39 39 VAL HG23 H 1 0.822 . . 1 . . . . . . . . 5937 1 388 . 1 1 40 40 ARG H H 1 8.366 . . 1 . . . . . . . . 5937 1 389 . 1 1 40 40 ARG N N 15 123.884 . . 1 . . . . . . . . 5937 1 390 . 1 1 40 40 ARG CA C 13 55.278 . . 1 . . . . . . . . 5937 1 391 . 1 1 40 40 ARG HA H 1 4.309 . . 1 . . . . . . . . 5937 1 392 . 1 1 40 40 ARG C C 13 175.556 . . 1 . . . . . . . . 5937 1 393 . 1 1 40 40 ARG CB C 13 30.408 . . 1 . . . . . . . . 5937 1 394 . 1 1 40 40 ARG HB2 H 1 1.639 . . 1 . . . . . . . . 5937 1 395 . 1 1 40 40 ARG HB3 H 1 1.639 . . 1 . . . . . . . . 5937 1 396 . 1 1 41 41 HIS H H 1 8.564 . . 1 . . . . . . . . 5937 1 397 . 1 1 41 41 HIS N N 15 121.3 . . 1 . . . . . . . . 5937 1 398 . 1 1 41 41 HIS CA C 13 56.192 . . 1 . . . . . . . . 5937 1 399 . 1 1 41 41 HIS HA H 1 4.254 . . 1 . . . . . . . . 5937 1 400 . 1 1 41 41 HIS C C 13 176.806 . . 1 . . . . . . . . 5937 1 401 . 1 1 41 41 HIS CB C 13 32.426 . . 1 . . . . . . . . 5937 1 402 . 1 1 41 41 HIS HB2 H 1 1.366 . . 2 . . . . . . . . 5937 1 403 . 1 1 41 41 HIS HB3 H 1 1.748 . . 2 . . . . . . . . 5937 1 404 . 1 1 41 41 HIS HD2 H 1 7.13 . . 1 . . . . . . . . 5937 1 405 . 1 1 41 41 HIS HE1 H 1 7.95 . . 1 . . . . . . . . 5937 1 406 . 1 1 42 42 GLY H H 1 8.563 . . 1 . . . . . . . . 5937 1 407 . 1 1 42 42 GLY N N 15 109.508 . . 1 . . . . . . . . 5937 1 408 . 1 1 42 42 GLY CA C 13 44.835 . . 1 . . . . . . . . 5937 1 409 . 1 1 42 42 GLY HA2 H 1 3.715 . . 1 . . . . . . . . 5937 1 410 . 1 1 42 42 GLY HA3 H 1 3.715 . . 1 . . . . . . . . 5937 1 411 . 1 1 42 42 GLY C C 13 173.056 . . 1 . . . . . . . . 5937 1 412 . 1 1 43 43 GLY H H 1 8.427 . . 1 . . . . . . . . 5937 1 413 . 1 1 43 43 GLY N N 15 108.258 . . 1 . . . . . . . . 5937 1 414 . 1 1 43 43 GLY CA C 13 43.994 . . 1 . . . . . . . . 5937 1 415 . 1 1 43 43 GLY HA2 H 1 3.929 . . 1 . . . . . . . . 5937 1 416 . 1 1 43 43 GLY HA3 H 1 3.929 . . 1 . . . . . . . . 5937 1 417 . 1 1 43 43 GLY C C 13 170.243 . . 1 . . . . . . . . 5937 1 418 . 1 1 44 44 ILE H H 1 8.502 . . 1 . . . . . . . . 5937 1 419 . 1 1 44 44 ILE N N 15 120.76 . . 1 . . . . . . . . 5937 1 420 . 1 1 44 44 ILE CA C 13 57.3 . . 1 . . . . . . . . 5937 1 421 . 1 1 44 44 ILE HA H 1 4.636 . . 1 . . . . . . . . 5937 1 422 . 1 1 44 44 ILE C C 13 176.84 . . 1 . . . . . . . . 5937 1 423 . 1 1 44 44 ILE CB C 13 35.181 . . 1 . . . . . . . . 5937 1 424 . 1 1 44 44 ILE HB H 1 2.129 . . 1 . . . . . . . . 5937 1 425 . 1 1 44 44 ILE HG21 H 1 0.604 . . 1 . . . . . . . . 5937 1 426 . 1 1 44 44 ILE HG22 H 1 0.604 . . 1 . . . . . . . . 5937 1 427 . 1 1 44 44 ILE HG23 H 1 0.604 . . 1 . . . . . . . . 5937 1 428 . 1 1 45 45 TYR H H 1 9.081 . . 1 . . . . . . . . 5937 1 429 . 1 1 45 45 TYR N N 15 124.198 . . 1 . . . . . . . . 5937 1 430 . 1 1 45 45 TYR CA C 13 55.727 . . 1 . . . . . . . . 5937 1 431 . 1 1 45 45 TYR HA H 1 5.181 . . 1 . . . . . . . . 5937 1 432 . 1 1 45 45 TYR C C 13 175.869 . . 1 . . . . . . . . 5937 1 433 . 1 1 45 45 TYR CB C 13 42.37 . . 1 . . . . . . . . 5937 1 434 . 1 1 45 45 TYR HB2 H 1 2.403 . . 2 . . . . . . . . 5937 1 435 . 1 1 45 45 TYR HB3 H 1 3.149 . . 2 . . . . . . . . 5937 1 436 . 1 1 45 45 TYR HD1 H 1 6.98 . . 1 . . . . . . . . 5937 1 437 . 1 1 45 45 TYR HD2 H 1 6.98 . . 1 . . . . . . . . 5937 1 438 . 1 1 45 45 TYR HE1 H 1 6.772 . . 1 . . . . . . . . 5937 1 439 . 1 1 45 45 TYR HE2 H 1 6.772 . . 1 . . . . . . . . 5937 1 440 . 1 1 45 45 TYR HH H 1 9.95 . . 1 . . . . . . . . 5937 1 441 . 1 1 46 46 VAL H H 1 9.224 . . 1 . . . . . . . . 5937 1 442 . 1 1 46 46 VAL N N 15 119.51 . . 1 . . . . . . . . 5937 1 443 . 1 1 46 46 VAL CA C 13 63.552 . . 1 . . . . . . . . 5937 1 444 . 1 1 46 46 VAL HA H 1 3.818 . . 1 . . . . . . . . 5937 1 445 . 1 1 46 46 VAL C C 13 175.556 . . 1 . . . . . . . . 5937 1 446 . 1 1 46 46 VAL CB C 13 30.954 . . 1 . . . . . . . . 5937 1 447 . 1 1 46 46 VAL HB H 1 2.06 . . 1 . . . . . . . . 5937 1 448 . 1 1 46 46 VAL HG11 H 1 0.604 . . 1 . . . . . . . . 5937 1 449 . 1 1 46 46 VAL HG12 H 1 0.604 . . 1 . . . . . . . . 5937 1 450 . 1 1 46 46 VAL HG13 H 1 0.604 . . 1 . . . . . . . . 5937 1 451 . 1 1 46 46 VAL HG21 H 1 0.604 . . 1 . . . . . . . . 5937 1 452 . 1 1 46 46 VAL HG22 H 1 0.604 . . 1 . . . . . . . . 5937 1 453 . 1 1 46 46 VAL HG23 H 1 0.604 . . 1 . . . . . . . . 5937 1 454 . 1 1 47 47 LYS H H 1 9.544 . . 1 . . . . . . . . 5937 1 455 . 1 1 47 47 LYS N N 15 134.825 . . 1 . . . . . . . . 5937 1 456 . 1 1 47 47 LYS CA C 13 56.872 . . 1 . . . . . . . . 5937 1 457 . 1 1 47 47 LYS HA H 1 4.23 . . 1 . . . . . . . . 5937 1 458 . 1 1 47 47 LYS C C 13 174.618 . . 1 . . . . . . . . 5937 1 459 . 1 1 47 47 LYS CB C 13 33.5 . . 1 . . . . . . . . 5937 1 460 . 1 1 47 47 LYS HG2 H 1 1.53 . . 1 . . . . . . . . 5937 1 461 . 1 1 47 47 LYS HG3 H 1 1.53 . . 1 . . . . . . . . 5937 1 462 . 1 1 48 48 ALA H H 1 7.508 . . 1 . . . . . . . . 5937 1 463 . 1 1 48 48 ALA N N 15 117.009 . . 1 . . . . . . . . 5937 1 464 . 1 1 48 48 ALA CA C 13 51.14 . . 1 . . . . . . . . 5937 1 465 . 1 1 48 48 ALA HA H 1 4.19 . . 1 . . . . . . . . 5937 1 466 . 1 1 48 48 ALA C C 13 175.244 . . 1 . . . . . . . . 5937 1 467 . 1 1 48 48 ALA CB C 13 21.792 . . 1 . . . . . . . . 5937 1 468 . 1 1 48 48 ALA HB1 H 1 1.257 . . 1 . . . . . . . . 5937 1 469 . 1 1 48 48 ALA HB2 H 1 1.257 . . 1 . . . . . . . . 5937 1 470 . 1 1 48 48 ALA HB3 H 1 1.257 . . 1 . . . . . . . . 5937 1 471 . 1 1 49 49 VAL H H 1 8.727 . . 1 . . . . . . . . 5937 1 472 . 1 1 49 49 VAL N N 15 121.073 . . 1 . . . . . . . . 5937 1 473 . 1 1 49 49 VAL CA C 13 61.431 . . 1 . . . . . . . . 5937 1 474 . 1 1 49 49 VAL HA H 1 4.2 . . 1 . . . . . . . . 5937 1 475 . 1 1 49 49 VAL C C 13 175.556 . . 1 . . . . . . . . 5937 1 476 . 1 1 49 49 VAL CB C 13 31.388 . . 1 . . . . . . . . 5937 1 477 . 1 1 49 49 VAL HB H 1 1.966 . . 1 . . . . . . . . 5937 1 478 . 1 1 49 49 VAL HG11 H 1 0.658 . . 1 . . . . . . . . 5937 1 479 . 1 1 49 49 VAL HG12 H 1 0.658 . . 1 . . . . . . . . 5937 1 480 . 1 1 49 49 VAL HG13 H 1 0.658 . . 1 . . . . . . . . 5937 1 481 . 1 1 49 49 VAL HG21 H 1 0.658 . . 1 . . . . . . . . 5937 1 482 . 1 1 49 49 VAL HG22 H 1 0.658 . . 1 . . . . . . . . 5937 1 483 . 1 1 49 49 VAL HG23 H 1 0.658 . . 1 . . . . . . . . 5937 1 484 . 1 1 50 50 ILE H H 1 7.882 . . 1 . . . . . . . . 5937 1 485 . 1 1 50 50 ILE N N 15 128.886 . . 1 . . . . . . . . 5937 1 486 . 1 1 50 50 ILE CA C 13 58.338 . . 1 . . . . . . . . 5937 1 487 . 1 1 50 50 ILE HA H 1 4.2 . . 1 . . . . . . . . 5937 1 488 . 1 1 50 50 ILE C C 13 176.84 . . 1 . . . . . . . . 5937 1 489 . 1 1 50 50 ILE CB C 13 37.397 . . 1 . . . . . . . . 5937 1 490 . 1 1 50 50 ILE HB H 1 1.584 . . 1 . . . . . . . . 5937 1 491 . 1 1 50 50 ILE CG2 C 13 17.53 . . 1 . . . . . . . . 5937 1 492 . 1 1 50 50 ILE HG21 H 1 0.849 . . 1 . . . . . . . . 5937 1 493 . 1 1 50 50 ILE HG22 H 1 0.849 . . 1 . . . . . . . . 5937 1 494 . 1 1 50 50 ILE HG23 H 1 0.849 . . 1 . . . . . . . . 5937 1 495 . 1 1 50 50 ILE CG1 C 13 27.59 . . 1 . . . . . . . . 5937 1 496 . 1 1 50 50 ILE CD1 C 13 14.18 . . 1 . . . . . . . . 5937 1 497 . 1 1 50 50 ILE HD11 H 1 0.801 . . 1 . . . . . . . . 5937 1 498 . 1 1 50 50 ILE HD12 H 1 0.801 . . 1 . . . . . . . . 5937 1 499 . 1 1 50 50 ILE HD13 H 1 0.801 . . 1 . . . . . . . . 5937 1 500 . 1 1 51 51 PRO CA C 13 63.975 . . 1 . . . . . . . . 5937 1 501 . 1 1 51 51 PRO HA H 1 4.472 . . 1 . . . . . . . . 5937 1 502 . 1 1 51 51 PRO C C 13 177.119 . . 1 . . . . . . . . 5937 1 503 . 1 1 51 51 PRO CB C 13 31.4 . . 1 . . . . . . . . 5937 1 504 . 1 1 51 51 PRO HB2 H 1 2.347 . . 1 . . . . . . . . 5937 1 505 . 1 1 51 51 PRO HB3 H 1 2.347 . . 1 . . . . . . . . 5937 1 506 . 1 1 51 51 PRO HG2 H 1 1.857 . . 1 . . . . . . . . 5937 1 507 . 1 1 51 51 PRO HG3 H 1 1.857 . . 1 . . . . . . . . 5937 1 508 . 1 1 52 52 GLN H H 1 9.408 . . 1 . . . . . . . . 5937 1 509 . 1 1 52 52 GLN N N 15 116.697 . . 1 . . . . . . . . 5937 1 510 . 1 1 52 52 GLN CA C 13 57.79 . . 1 . . . . . . . . 5937 1 511 . 1 1 52 52 GLN HA H 1 3.818 . . 1 . . . . . . . . 5937 1 512 . 1 1 52 52 GLN C C 13 175.244 . . 1 . . . . . . . . 5937 1 513 . 1 1 52 52 GLN CB C 13 26.309 . . 1 . . . . . . . . 5937 1 514 . 1 1 52 52 GLN CG C 13 33.63 . . 1 . . . . . . . . 5937 1 515 . 1 1 52 52 GLN HG2 H 1 2.347 . . 1 . . . . . . . . 5937 1 516 . 1 1 52 52 GLN HG3 H 1 2.347 . . 1 . . . . . . . . 5937 1 517 . 1 1 52 52 GLN CD C 13 177.66 . . 1 . . . . . . . . 5937 1 518 . 1 1 52 52 GLN NE2 N 15 111.61 . . 1 . . . . . . . . 5937 1 519 . 1 1 53 53 GLY H H 1 7.855 . . 1 . . . . . . . . 5937 1 520 . 1 1 53 53 GLY N N 15 106.07 . . 1 . . . . . . . . 5937 1 521 . 1 1 53 53 GLY CA C 13 44.39 . . 1 . . . . . . . . 5937 1 522 . 1 1 53 53 GLY HA2 H 1 4.309 . . 1 . . . . . . . . 5937 1 523 . 1 1 53 53 GLY HA3 H 1 4.309 . . 1 . . . . . . . . 5937 1 524 . 1 1 53 53 GLY C C 13 174.306 . . 1 . . . . . . . . 5937 1 525 . 1 1 54 54 ALA H H 1 8.973 . . 1 . . . . . . . . 5937 1 526 . 1 1 54 54 ALA N N 15 120.114 . . 1 . . . . . . . . 5937 1 527 . 1 1 54 54 ALA CA C 13 54.517 . . 1 . . . . . . . . 5937 1 528 . 1 1 54 54 ALA HA H 1 4.036 . . 1 . . . . . . . . 5937 1 529 . 1 1 54 54 ALA C C 13 174.306 . . 1 . . . . . . . . 5937 1 530 . 1 1 54 54 ALA CB C 13 18.265 . . 1 . . . . . . . . 5937 1 531 . 1 1 54 54 ALA HB1 H 1 1.496 . . 1 . . . . . . . . 5937 1 532 . 1 1 54 54 ALA HB2 H 1 1.496 . . 1 . . . . . . . . 5937 1 533 . 1 1 54 54 ALA HB3 H 1 1.496 . . 1 . . . . . . . . 5937 1 534 . 1 1 55 55 ALA H H 1 7.848 . . 1 . . . . . . . . 5937 1 535 . 1 1 55 55 ALA N N 15 119.197 . . 1 . . . . . . . . 5937 1 536 . 1 1 55 55 ALA CA C 13 54.367 . . 1 . . . . . . . . 5937 1 537 . 1 1 55 55 ALA HA H 1 4.036 . . 1 . . . . . . . . 5937 1 538 . 1 1 55 55 ALA C C 13 180.557 . . 1 . . . . . . . . 5937 1 539 . 1 1 55 55 ALA CB C 13 18.265 . . 1 . . . . . . . . 5937 1 540 . 1 1 55 55 ALA HB1 H 1 1.257 . . 1 . . . . . . . . 5937 1 541 . 1 1 55 55 ALA HB2 H 1 1.257 . . 1 . . . . . . . . 5937 1 542 . 1 1 55 55 ALA HB3 H 1 1.257 . . 1 . . . . . . . . 5937 1 543 . 1 1 56 56 GLU H H 1 9.401 . . 1 . . . . . . . . 5937 1 544 . 1 1 56 56 GLU N N 15 124.511 . . 1 . . . . . . . . 5937 1 545 . 1 1 56 56 GLU CA C 13 59.389 . . 1 . . . . . . . . 5937 1 546 . 1 1 56 56 GLU HA H 1 3.764 . . 1 . . . . . . . . 5937 1 547 . 1 1 56 56 GLU C C 13 180.557 . . 1 . . . . . . . . 5937 1 548 . 1 1 56 56 GLU CB C 13 29.372 . . 1 . . . . . . . . 5937 1 549 . 1 1 56 56 GLU HB2 H 1 2.057 . . 1 . . . . . . . . 5937 1 550 . 1 1 56 56 GLU HB3 H 1 2.057 . . 1 . . . . . . . . 5937 1 551 . 1 1 57 57 SER H H 1 7.99 . . 1 . . . . . . . . 5937 1 552 . 1 1 57 57 SER N N 15 113.048 . . 1 . . . . . . . . 5937 1 553 . 1 1 57 57 SER CA C 13 60.941 . . 1 . . . . . . . . 5937 1 554 . 1 1 57 57 SER HA H 1 4.036 . . 1 . . . . . . . . 5937 1 555 . 1 1 57 57 SER C C 13 177.744 . . 1 . . . . . . . . 5937 1 556 . 1 1 57 57 SER CB C 13 62.519 . . 1 . . . . . . . . 5937 1 557 . 1 1 57 57 SER HB2 H 1 3.873 . . 1 . . . . . . . . 5937 1 558 . 1 1 57 57 SER HB3 H 1 3.873 . . 1 . . . . . . . . 5937 1 559 . 1 1 58 58 ASP H H 1 7.664 . . 1 . . . . . . . . 5937 1 560 . 1 1 58 58 ASP N N 15 119.822 . . 1 . . . . . . . . 5937 1 561 . 1 1 58 58 ASP CA C 13 56.77 . . 1 . . . . . . . . 5937 1 562 . 1 1 58 58 ASP HA H 1 4.363 . . 1 . . . . . . . . 5937 1 563 . 1 1 58 58 ASP C C 13 175.556 . . 1 . . . . . . . . 5937 1 564 . 1 1 58 58 ASP CB C 13 43.934 . . 1 . . . . . . . . 5937 1 565 . 1 1 58 58 ASP HB2 H 1 2.685 . . 1 . . . . . . . . 5937 1 566 . 1 1 58 58 ASP HB3 H 1 2.565 . . 1 . . . . . . . . 5937 1 567 . 1 1 59 59 GLY H H 1 7.392 . . 1 . . . . . . . . 5937 1 568 . 1 1 59 59 GLY N N 15 102.632 . . 1 . . . . . . . . 5937 1 569 . 1 1 59 59 GLY CA C 13 45.901 . . 1 . . . . . . . . 5937 1 570 . 1 1 59 59 GLY HA2 H 1 4.036 . . 2 . . . . . . . . 5937 1 571 . 1 1 59 59 GLY HA3 H 1 3.873 . . 2 . . . . . . . . 5937 1 572 . 1 1 59 59 GLY C C 13 177.431 . . 1 . . . . . . . . 5937 1 573 . 1 1 60 60 ARG H H 1 7.957 . . 1 . . . . . . . . 5937 1 574 . 1 1 60 60 ARG N N 15 117.322 . . 1 . . . . . . . . 5937 1 575 . 1 1 60 60 ARG CA C 13 57.4 . . 1 . . . . . . . . 5937 1 576 . 1 1 60 60 ARG HA H 1 4.309 . . 1 . . . . . . . . 5937 1 577 . 1 1 60 60 ARG C C 13 174.618 . . 1 . . . . . . . . 5937 1 578 . 1 1 60 60 ARG CB C 13 32.47 . . 1 . . . . . . . . 5937 1 579 . 1 1 60 60 ARG HB2 H 1 1.966 . . 1 . . . . . . . . 5937 1 580 . 1 1 60 60 ARG HB3 H 1 1.966 . . 1 . . . . . . . . 5937 1 581 . 1 1 60 60 ARG HG2 H 1 1.312 . . 1 . . . . . . . . 5937 1 582 . 1 1 60 60 ARG HG3 H 1 1.312 . . 1 . . . . . . . . 5937 1 583 . 1 1 61 61 ILE H H 1 8.318 . . 1 . . . . . . . . 5937 1 584 . 1 1 61 61 ILE N N 15 120.135 . . 1 . . . . . . . . 5937 1 585 . 1 1 61 61 ILE CA C 13 60.966 . . 1 . . . . . . . . 5937 1 586 . 1 1 61 61 ILE HA H 1 4.2 . . 1 . . . . . . . . 5937 1 587 . 1 1 61 61 ILE C C 13 175.556 . . 1 . . . . . . . . 5937 1 588 . 1 1 61 61 ILE CB C 13 39.128 . . 1 . . . . . . . . 5937 1 589 . 1 1 61 61 ILE HB H 1 1.756 . . 1 . . . . . . . . 5937 1 590 . 1 1 61 61 ILE HG21 H 1 0.896 . . 1 . . . . . . . . 5937 1 591 . 1 1 61 61 ILE HG22 H 1 0.896 . . 1 . . . . . . . . 5937 1 592 . 1 1 61 61 ILE HG23 H 1 0.896 . . 1 . . . . . . . . 5937 1 593 . 1 1 61 61 ILE HG12 H 1 1.429 . . 2 . . . . . . . . 5937 1 594 . 1 1 61 61 ILE HG13 H 1 1.366 . . 2 . . . . . . . . 5937 1 595 . 1 1 61 61 ILE HD11 H 1 0.767 . . 1 . . . . . . . . 5937 1 596 . 1 1 61 61 ILE HD12 H 1 0.767 . . 1 . . . . . . . . 5937 1 597 . 1 1 61 61 ILE HD13 H 1 0.767 . . 1 . . . . . . . . 5937 1 598 . 1 1 62 62 HIS H H 1 8.996 . . 1 . . . . . . . . 5937 1 599 . 1 1 62 62 HIS N N 15 122.684 . . 1 . . . . . . . . 5937 1 600 . 1 1 62 62 HIS CA C 13 54.785 . . 1 . . . . . . . . 5937 1 601 . 1 1 62 62 HIS HA H 1 4.821 . . 1 . . . . . . . . 5937 1 602 . 1 1 62 62 HIS C C 13 174.306 . . 1 . . . . . . . . 5937 1 603 . 1 1 62 62 HIS CB C 13 33.457 . . 1 . . . . . . . . 5937 1 604 . 1 1 62 62 HIS HB2 H 1 2.855 . . 2 . . . . . . . . 5937 1 605 . 1 1 62 62 HIS HB3 H 1 3.251 . . 2 . . . . . . . . 5937 1 606 . 1 1 63 63 LYS H H 1 8.71 . . 1 . . . . . . . . 5937 1 607 . 1 1 63 63 LYS N N 15 120.114 . . 1 . . . . . . . . 5937 1 608 . 1 1 63 63 LYS CA C 13 57.896 . . 1 . . . . . . . . 5937 1 609 . 1 1 63 63 LYS HA H 1 4.364 . . 1 . . . . . . . . 5937 1 610 . 1 1 63 63 LYS C C 13 174.306 . . 1 . . . . . . . . 5937 1 611 . 1 1 63 63 LYS CB C 13 31.924 . . 1 . . . . . . . . 5937 1 612 . 1 1 63 63 LYS HB2 H 1 1.756 . . 2 . . . . . . . . 5937 1 613 . 1 1 63 63 LYS HB3 H 1 1.879 . . 2 . . . . . . . . 5937 1 614 . 1 1 63 63 LYS HG2 H 1 1.442 . . 1 . . . . . . . . 5937 1 615 . 1 1 63 63 LYS HG3 H 1 1.442 . . 1 . . . . . . . . 5937 1 616 . 1 1 63 63 LYS HD2 H 1 1.661 . . 1 . . . . . . . . 5937 1 617 . 1 1 63 63 LYS HD3 H 1 1.661 . . 1 . . . . . . . . 5937 1 618 . 1 1 64 64 GLY H H 1 9.124 . . 1 . . . . . . . . 5937 1 619 . 1 1 64 64 GLY N N 15 114.333 . . 1 . . . . . . . . 5937 1 620 . 1 1 64 64 GLY CA C 13 44.43 . . 1 . . . . . . . . 5937 1 621 . 1 1 64 64 GLY HA2 H 1 4.671 . . 2 . . . . . . . . 5937 1 622 . 1 1 64 64 GLY HA3 H 1 3.849 . . 2 . . . . . . . . 5937 1 623 . 1 1 64 64 GLY C C 13 176.806 . . 1 . . . . . . . . 5937 1 624 . 1 1 65 65 ASP H H 1 7.98 . . 1 . . . . . . . . 5937 1 625 . 1 1 65 65 ASP N N 15 121.39 . . 1 . . . . . . . . 5937 1 626 . 1 1 65 65 ASP CA C 13 55.24 . . 1 . . . . . . . . 5937 1 627 . 1 1 65 65 ASP HA H 1 4.951 . . 1 . . . . . . . . 5937 1 628 . 1 1 65 65 ASP C C 13 173.993 . . 1 . . . . . . . . 5937 1 629 . 1 1 65 65 ASP CB C 13 40.69 . . 1 . . . . . . . . 5937 1 630 . 1 1 65 65 ASP HB2 H 1 2.61 . . 2 . . . . . . . . 5937 1 631 . 1 1 65 65 ASP HB3 H 1 2.719 . . 2 . . . . . . . . 5937 1 632 . 1 1 66 66 ARG H H 1 8.989 . . 1 . . . . . . . . 5937 1 633 . 1 1 66 66 ARG N N 15 122.684 . . 1 . . . . . . . . 5937 1 634 . 1 1 66 66 ARG CA C 13 54.36 . . 1 . . . . . . . . 5937 1 635 . 1 1 66 66 ARG HA H 1 4.381 . . 1 . . . . . . . . 5937 1 636 . 1 1 66 66 ARG C C 13 174.306 . . 1 . . . . . . . . 5937 1 637 . 1 1 66 66 ARG CB C 13 33.48 . . 1 . . . . . . . . 5937 1 638 . 1 1 66 66 ARG HB2 H 1 1.684 . . 1 . . . . . . . . 5937 1 639 . 1 1 66 66 ARG HB3 H 1 1.684 . . 1 . . . . . . . . 5937 1 640 . 1 1 66 66 ARG HG2 H 1 1.422 . . 1 . . . . . . . . 5937 1 641 . 1 1 66 66 ARG HG3 H 1 1.422 . . 1 . . . . . . . . 5937 1 642 . 1 1 66 66 ARG HD2 H 1 2.58 . . 1 . . . . . . . . 5937 1 643 . 1 1 66 66 ARG HD3 H 1 2.58 . . 1 . . . . . . . . 5937 1 644 . 1 1 67 67 VAL H H 1 8.98 . . 1 . . . . . . . . 5937 1 645 . 1 1 67 67 VAL N N 15 126.073 . . 1 . . . . . . . . 5937 1 646 . 1 1 67 67 VAL CA C 13 61.73 . . 1 . . . . . . . . 5937 1 647 . 1 1 67 67 VAL HA H 1 3.873 . . 1 . . . . . . . . 5937 1 648 . 1 1 67 67 VAL C C 13 175.244 . . 1 . . . . . . . . 5937 1 649 . 1 1 67 67 VAL CB C 13 30.4 . . 1 . . . . . . . . 5937 1 650 . 1 1 67 67 VAL HB H 1 1.748 . . 1 . . . . . . . . 5937 1 651 . 1 1 67 67 VAL HG11 H 1 0.594 . . 1 . . . . . . . . 5937 1 652 . 1 1 67 67 VAL HG12 H 1 0.594 . . 1 . . . . . . . . 5937 1 653 . 1 1 67 67 VAL HG13 H 1 0.594 . . 1 . . . . . . . . 5937 1 654 . 1 1 67 67 VAL HG21 H 1 0.594 . . 1 . . . . . . . . 5937 1 655 . 1 1 67 67 VAL HG22 H 1 0.594 . . 1 . . . . . . . . 5937 1 656 . 1 1 67 67 VAL HG23 H 1 0.594 . . 1 . . . . . . . . 5937 1 657 . 1 1 68 68 LEU H H 1 9.17 . . 1 . . . . . . . . 5937 1 658 . 1 1 68 68 LEU N N 15 127.011 . . 1 . . . . . . . . 5937 1 659 . 1 1 68 68 LEU CA C 13 56.342 . . 1 . . . . . . . . 5937 1 660 . 1 1 68 68 LEU HA H 1 4.2 . . 1 . . . . . . . . 5937 1 661 . 1 1 68 68 LEU C C 13 173.993 . . 1 . . . . . . . . 5937 1 662 . 1 1 68 68 LEU CB C 13 41.794 . . 1 . . . . . . . . 5937 1 663 . 1 1 68 68 LEU HG H 1 1.312 . . 1 . . . . . . . . 5937 1 664 . 1 1 69 69 ALA H H 1 7.787 . . 1 . . . . . . . . 5937 1 665 . 1 1 69 69 ALA N N 15 118.572 . . 1 . . . . . . . . 5937 1 666 . 1 1 69 69 ALA CA C 13 51.59 . . 1 . . . . . . . . 5937 1 667 . 1 1 69 69 ALA HA H 1 4.963 . . 1 . . . . . . . . 5937 1 668 . 1 1 69 69 ALA C C 13 178.369 . . 1 . . . . . . . . 5937 1 669 . 1 1 69 69 ALA CB C 13 21.72 . . 1 . . . . . . . . 5937 1 670 . 1 1 69 69 ALA HB1 H 1 1.04 . . 1 . . . . . . . . 5937 1 671 . 1 1 69 69 ALA HB2 H 1 1.04 . . 1 . . . . . . . . 5937 1 672 . 1 1 69 69 ALA HB3 H 1 1.04 . . 1 . . . . . . . . 5937 1 673 . 1 1 70 70 VAL H H 1 8.202 . . 1 . . . . . . . . 5937 1 674 . 1 1 70 70 VAL N N 15 120.76 . . 1 . . . . . . . . 5937 1 675 . 1 1 70 70 VAL CA C 13 60.02 . . 1 . . . . . . . . 5937 1 676 . 1 1 70 70 VAL HA H 1 4.472 . . 1 . . . . . . . . 5937 1 677 . 1 1 70 70 VAL C C 13 178.369 . . 1 . . . . . . . . 5937 1 678 . 1 1 70 70 VAL CB C 13 33.453 . . 1 . . . . . . . . 5937 1 679 . 1 1 70 70 VAL HB H 1 1.693 . . 1 . . . . . . . . 5937 1 680 . 1 1 70 70 VAL HG11 H 1 0.658 . . 1 . . . . . . . . 5937 1 681 . 1 1 70 70 VAL HG12 H 1 0.658 . . 1 . . . . . . . . 5937 1 682 . 1 1 70 70 VAL HG13 H 1 0.658 . . 1 . . . . . . . . 5937 1 683 . 1 1 70 70 VAL HG21 H 1 0.604 . . 1 . . . . . . . . 5937 1 684 . 1 1 70 70 VAL HG22 H 1 0.604 . . 1 . . . . . . . . 5937 1 685 . 1 1 70 70 VAL HG23 H 1 0.604 . . 1 . . . . . . . . 5937 1 686 . 1 1 71 71 ASN H H 1 10.45 . . 1 . . . . . . . . 5937 1 687 . 1 1 71 71 ASN N N 15 128.886 . . 1 . . . . . . . . 5937 1 688 . 1 1 71 71 ASN CA C 13 53.663 . . 1 . . . . . . . . 5937 1 689 . 1 1 71 71 ASN C C 13 175.244 . . 1 . . . . . . . . 5937 1 690 . 1 1 71 71 ASN CB C 13 36.541 . . 1 . . . . . . . . 5937 1 691 . 1 1 71 71 ASN HB2 H 1 3.11 . . 1 . . . . . . . . 5937 1 692 . 1 1 71 71 ASN HB3 H 1 3.11 . . 1 . . . . . . . . 5937 1 693 . 1 1 72 72 GLY H H 1 9.108 . . 1 . . . . . . . . 5937 1 694 . 1 1 72 72 GLY N N 15 102.945 . . 1 . . . . . . . . 5937 1 695 . 1 1 72 72 GLY CA C 13 44.9 . . 1 . . . . . . . . 5937 1 696 . 1 1 72 72 GLY HA2 H 1 4.036 . . 2 . . . . . . . . 5937 1 697 . 1 1 72 72 GLY HA3 H 1 3.491 . . 2 . . . . . . . . 5937 1 698 . 1 1 72 72 GLY C C 13 174.931 . . 1 . . . . . . . . 5937 1 699 . 1 1 73 73 VAL H H 1 8.066 . . 1 . . . . . . . . 5937 1 700 . 1 1 73 73 VAL N N 15 123.886 . . 1 . . . . . . . . 5937 1 701 . 1 1 73 73 VAL CA C 13 61.978 . . 1 . . . . . . . . 5937 1 702 . 1 1 73 73 VAL HA H 1 3.982 . . 1 . . . . . . . . 5937 1 703 . 1 1 73 73 VAL C C 13 173.681 . . 1 . . . . . . . . 5937 1 704 . 1 1 73 73 VAL CB C 13 31.484 . . 1 . . . . . . . . 5937 1 705 . 1 1 73 73 VAL HB H 1 2.184 . . 1 . . . . . . . . 5937 1 706 . 1 1 73 73 VAL HG11 H 1 0.931 . . 1 . . . . . . . . 5937 1 707 . 1 1 73 73 VAL HG12 H 1 0.931 . . 1 . . . . . . . . 5937 1 708 . 1 1 73 73 VAL HG13 H 1 0.931 . . 1 . . . . . . . . 5937 1 709 . 1 1 73 73 VAL HG21 H 1 0.931 . . 1 . . . . . . . . 5937 1 710 . 1 1 73 73 VAL HG22 H 1 0.931 . . 1 . . . . . . . . 5937 1 711 . 1 1 73 73 VAL HG23 H 1 0.931 . . 1 . . . . . . . . 5937 1 712 . 1 1 74 74 SER H H 1 8.661 . . 1 . . . . . . . . 5937 1 713 . 1 1 74 74 SER N N 15 120.114 . . 1 . . . . . . . . 5937 1 714 . 1 1 74 74 SER CA C 13 57.83 . . 1 . . . . . . . . 5937 1 715 . 1 1 74 74 SER HA H 1 4.569 . . 1 . . . . . . . . 5937 1 716 . 1 1 74 74 SER C C 13 173.368 . . 1 . . . . . . . . 5937 1 717 . 1 1 74 74 SER CB C 13 63.06 . . 1 . . . . . . . . 5937 1 718 . 1 1 74 74 SER HB2 H 1 3.879 . . 1 . . . . . . . . 5937 1 719 . 1 1 74 74 SER HB3 H 1 3.879 . . 1 . . . . . . . . 5937 1 720 . 1 1 75 75 LEU H H 1 8.243 . . 1 . . . . . . . . 5937 1 721 . 1 1 75 75 LEU N N 15 125.448 . . 1 . . . . . . . . 5937 1 722 . 1 1 75 75 LEU CA C 13 53.28 . . 1 . . . . . . . . 5937 1 723 . 1 1 75 75 LEU HA H 1 4.363 . . 1 . . . . . . . . 5937 1 724 . 1 1 75 75 LEU C C 13 176.181 . . 1 . . . . . . . . 5937 1 725 . 1 1 75 75 LEU CB C 13 40.788 . . 1 . . . . . . . . 5937 1 726 . 1 1 75 75 LEU HB2 H 1 1.911 . . 2 . . . . . . . . 5937 1 727 . 1 1 75 75 LEU HB3 H 1 1.693 . . 2 . . . . . . . . 5937 1 728 . 1 1 75 75 LEU HG H 1 1.421 . . 1 . . . . . . . . 5937 1 729 . 1 1 76 76 GLU H H 1 8.284 . . 1 . . . . . . . . 5937 1 730 . 1 1 76 76 GLU N N 15 123.261 . . 1 . . . . . . . . 5937 1 731 . 1 1 76 76 GLU CA C 13 58.2 . . 1 . . . . . . . . 5937 1 732 . 1 1 76 76 GLU HA H 1 4.036 . . 1 . . . . . . . . 5937 1 733 . 1 1 76 76 GLU C C 13 176.494 . . 1 . . . . . . . . 5937 1 734 . 1 1 76 76 GLU CB C 13 28.791 . . 1 . . . . . . . . 5937 1 735 . 1 1 76 76 GLU HB2 H 1 1.911 . . 1 . . . . . . . . 5937 1 736 . 1 1 76 76 GLU HB3 H 1 1.911 . . 1 . . . . . . . . 5937 1 737 . 1 1 77 77 GLY H H 1 8.829 . . 1 . . . . . . . . 5937 1 738 . 1 1 77 77 GLY N N 15 115.134 . . 1 . . . . . . . . 5937 1 739 . 1 1 77 77 GLY CA C 13 44.96 . . 1 . . . . . . . . 5937 1 740 . 1 1 77 77 GLY HA2 H 1 4.036 . . 2 . . . . . . . . 5937 1 741 . 1 1 77 77 GLY HA3 H 1 3.655 . . 2 . . . . . . . . 5937 1 742 . 1 1 77 77 GLY C C 13 177.431 . . 1 . . . . . . . . 5937 1 743 . 1 1 78 78 ALA H H 1 7.726 . . 1 . . . . . . . . 5937 1 744 . 1 1 78 78 ALA N N 15 122.948 . . 1 . . . . . . . . 5937 1 745 . 1 1 78 78 ALA CA C 13 51.965 . . 1 . . . . . . . . 5937 1 746 . 1 1 78 78 ALA HA H 1 4.418 . . 1 . . . . . . . . 5937 1 747 . 1 1 78 78 ALA C C 13 173.368 . . 1 . . . . . . . . 5937 1 748 . 1 1 78 78 ALA CB C 13 19.39 . . 1 . . . . . . . . 5937 1 749 . 1 1 78 78 ALA HB1 H 1 1.312 . . 1 . . . . . . . . 5937 1 750 . 1 1 78 78 ALA HB2 H 1 1.312 . . 1 . . . . . . . . 5937 1 751 . 1 1 78 78 ALA HB3 H 1 1.312 . . 1 . . . . . . . . 5937 1 752 . 1 1 79 79 THR H H 1 8.032 . . 1 . . . . . . . . 5937 1 753 . 1 1 79 79 THR N N 15 109.508 . . 1 . . . . . . . . 5937 1 754 . 1 1 79 79 THR CA C 13 59.9 . . 1 . . . . . . . . 5937 1 755 . 1 1 79 79 THR HA H 1 4.745 . . 1 . . . . . . . . 5937 1 756 . 1 1 79 79 THR C C 13 178.057 . . 1 . . . . . . . . 5937 1 757 . 1 1 79 79 THR CB C 13 70.7 . . 1 . . . . . . . . 5937 1 758 . 1 1 79 79 THR HB H 1 4.473 . . 1 . . . . . . . . 5937 1 759 . 1 1 79 79 THR HG21 H 1 1.312 . . 1 . . . . . . . . 5937 1 760 . 1 1 79 79 THR HG22 H 1 1.312 . . 1 . . . . . . . . 5937 1 761 . 1 1 79 79 THR HG23 H 1 1.312 . . 1 . . . . . . . . 5937 1 762 . 1 1 80 80 HIS H H 1 9.204 . . 1 . . . . . . . . 5937 1 763 . 1 1 80 80 HIS N N 15 120.76 . . 1 . . . . . . . . 5937 1 764 . 1 1 80 80 HIS CA C 13 61.18 . . 1 . . . . . . . . 5937 1 765 . 1 1 80 80 HIS HA H 1 3.818 . . 1 . . . . . . . . 5937 1 766 . 1 1 80 80 HIS C C 13 174.618 . . 1 . . . . . . . . 5937 1 767 . 1 1 80 80 HIS CB C 13 30.9 . . 1 . . . . . . . . 5937 1 768 . 1 1 80 80 HIS HB2 H 1 3.164 . . 1 . . . . . . . . 5937 1 769 . 1 1 80 80 HIS HB3 H 1 3.164 . . 1 . . . . . . . . 5937 1 770 . 1 1 80 80 HIS HD2 H 1 6.728 . . 1 . . . . . . . . 5937 1 771 . 1 1 80 80 HIS HE1 H 1 7.804 . . 1 . . . . . . . . 5937 1 772 . 1 1 81 81 LYS H H 1 8.448 . . 1 . . . . . . . . 5937 1 773 . 1 1 81 81 LYS N N 15 116.697 . . 1 . . . . . . . . 5937 1 774 . 1 1 81 81 LYS CA C 13 59.4 . . 1 . . . . . . . . 5937 1 775 . 1 1 81 81 LYS HA H 1 3.818 . . 1 . . . . . . . . 5937 1 776 . 1 1 81 81 LYS C C 13 176.494 . . 1 . . . . . . . . 5937 1 777 . 1 1 81 81 LYS CB C 13 32.5 . . 1 . . . . . . . . 5937 1 778 . 1 1 81 81 LYS HB2 H 1 1.913 . . 2 . . . . . . . . 5937 1 779 . 1 1 81 81 LYS HB3 H 1 1.722 . . 2 . . . . . . . . 5937 1 780 . 1 1 81 81 LYS HG2 H 1 1.367 . . 1 . . . . . . . . 5937 1 781 . 1 1 81 81 LYS HG3 H 1 1.367 . . 1 . . . . . . . . 5937 1 782 . 1 1 82 82 GLN H H 1 7.705 . . 1 . . . . . . . . 5937 1 783 . 1 1 82 82 GLN N N 15 117.322 . . 1 . . . . . . . . 5937 1 784 . 1 1 82 82 GLN CA C 13 57.845 . . 1 . . . . . . . . 5937 1 785 . 1 1 82 82 GLN HA H 1 4.036 . . 1 . . . . . . . . 5937 1 786 . 1 1 82 82 GLN C C 13 178.369 . . 1 . . . . . . . . 5937 1 787 . 1 1 82 82 GLN CB C 13 28.396 . . 1 . . . . . . . . 5937 1 788 . 1 1 82 82 GLN HB2 H 1 1.911 . . 2 . . . . . . . . 5937 1 789 . 1 1 82 82 GLN HB3 H 1 1.966 . . 2 . . . . . . . . 5937 1 790 . 1 1 82 82 GLN HG2 H 1 2.238 . . 1 . . . . . . . . 5937 1 791 . 1 1 82 82 GLN HG3 H 1 2.238 . . 1 . . . . . . . . 5937 1 792 . 1 1 83 83 ALA H H 1 8.72 . . 1 . . . . . . . . 5937 1 793 . 1 1 83 83 ALA N N 15 124.198 . . 1 . . . . . . . . 5937 1 794 . 1 1 83 83 ALA CA C 13 55.343 . . 1 . . . . . . . . 5937 1 795 . 1 1 83 83 ALA HA H 1 3.818 . . 1 . . . . . . . . 5937 1 796 . 1 1 83 83 ALA C C 13 179.307 . . 1 . . . . . . . . 5937 1 797 . 1 1 83 83 ALA CB C 13 18.42 . . 1 . . . . . . . . 5937 1 798 . 1 1 83 83 ALA HB1 H 1 1.312 . . 1 . . . . . . . . 5937 1 799 . 1 1 83 83 ALA HB2 H 1 1.312 . . 1 . . . . . . . . 5937 1 800 . 1 1 83 83 ALA HB3 H 1 1.312 . . 1 . . . . . . . . 5937 1 801 . 1 1 84 84 VAL H H 1 8.325 . . 1 . . . . . . . . 5937 1 802 . 1 1 84 84 VAL N N 15 116.697 . . 1 . . . . . . . . 5937 1 803 . 1 1 84 84 VAL CA C 13 66.7 . . 1 . . . . . . . . 5937 1 804 . 1 1 84 84 VAL HA H 1 3.382 . . 1 . . . . . . . . 5937 1 805 . 1 1 84 84 VAL C C 13 178.057 . . 1 . . . . . . . . 5937 1 806 . 1 1 84 84 VAL CB C 13 31.3 . . 1 . . . . . . . . 5937 1 807 . 1 1 84 84 VAL HB H 1 1.966 . . 1 . . . . . . . . 5937 1 808 . 1 1 84 84 VAL HG11 H 1 0.713 . . 1 . . . . . . . . 5937 1 809 . 1 1 84 84 VAL HG12 H 1 0.713 . . 1 . . . . . . . . 5937 1 810 . 1 1 84 84 VAL HG13 H 1 0.713 . . 1 . . . . . . . . 5937 1 811 . 1 1 84 84 VAL HG21 H 1 0.767 . . 1 . . . . . . . . 5937 1 812 . 1 1 84 84 VAL HG22 H 1 0.767 . . 1 . . . . . . . . 5937 1 813 . 1 1 84 84 VAL HG23 H 1 0.767 . . 1 . . . . . . . . 5937 1 814 . 1 1 85 85 GLU H H 1 8.134 . . 1 . . . . . . . . 5937 1 815 . 1 1 85 85 GLU N N 15 120.135 . . 1 . . . . . . . . 5937 1 816 . 1 1 85 85 GLU CA C 13 58.91 . . 1 . . . . . . . . 5937 1 817 . 1 1 85 85 GLU HA H 1 3.982 . . 1 . . . . . . . . 5937 1 818 . 1 1 85 85 GLU C C 13 178.994 . . 1 . . . . . . . . 5937 1 819 . 1 1 85 85 GLU CB C 13 28.7 . . 1 . . . . . . . . 5937 1 820 . 1 1 85 85 GLU HB2 H 1 2.02 . . 2 . . . . . . . . 5937 1 821 . 1 1 85 85 GLU HB3 H 1 2.075 . . 2 . . . . . . . . 5937 1 822 . 1 1 85 85 GLU HG2 H 1 2.302 . . 2 . . . . . . . . 5937 1 823 . 1 1 85 85 GLU HG3 H 1 2.371 . . 2 . . . . . . . . 5937 1 824 . 1 1 86 86 THR H H 1 8.248 . . 1 . . . . . . . . 5937 1 825 . 1 1 86 86 THR N N 15 117.009 . . 1 . . . . . . . . 5937 1 826 . 1 1 86 86 THR CA C 13 67.802 . . 1 . . . . . . . . 5937 1 827 . 1 1 86 86 THR HA H 1 4.145 . . 1 . . . . . . . . 5937 1 828 . 1 1 86 86 THR C C 13 174.931 . . 1 . . . . . . . . 5937 1 829 . 1 1 86 86 THR CB C 13 66.677 . . 1 . . . . . . . . 5937 1 830 . 1 1 86 86 THR HB H 1 3.824 . . 1 . . . . . . . . 5937 1 831 . 1 1 86 86 THR HG21 H 1 1.04 . . 1 . . . . . . . . 5937 1 832 . 1 1 86 86 THR HG22 H 1 1.04 . . 1 . . . . . . . . 5937 1 833 . 1 1 86 86 THR HG23 H 1 1.04 . . 1 . . . . . . . . 5937 1 834 . 1 1 87 87 LEU H H 1 7.903 . . 1 . . . . . . . . 5937 1 835 . 1 1 87 87 LEU N N 15 119.51 . . 1 . . . . . . . . 5937 1 836 . 1 1 87 87 LEU CA C 13 57.7 . . 1 . . . . . . . . 5937 1 837 . 1 1 87 87 LEU HA H 1 3.818 . . 1 . . . . . . . . 5937 1 838 . 1 1 87 87 LEU C C 13 176.494 . . 1 . . . . . . . . 5937 1 839 . 1 1 87 87 LEU CB C 13 41.247 . . 1 . . . . . . . . 5937 1 840 . 1 1 87 87 LEU HB2 H 1 1.857 . . 1 . . . . . . . . 5937 1 841 . 1 1 87 87 LEU HB3 H 1 1.857 . . 1 . . . . . . . . 5937 1 842 . 1 1 87 87 LEU HG H 1 1.366 . . 1 . . . . . . . . 5937 1 843 . 1 1 88 88 ARG H H 1 8.202 . . 1 . . . . . . . . 5937 1 844 . 1 1 88 88 ARG N N 15 120.76 . . 1 . . . . . . . . 5937 1 845 . 1 1 88 88 ARG CA C 13 58.27 . . 1 . . . . . . . . 5937 1 846 . 1 1 88 88 ARG HA H 1 4.036 . . 1 . . . . . . . . 5937 1 847 . 1 1 88 88 ARG C C 13 178.369 . . 1 . . . . . . . . 5937 1 848 . 1 1 88 88 ARG CB C 13 30.274 . . 1 . . . . . . . . 5937 1 849 . 1 1 88 88 ARG HB2 H 1 1.857 . . 1 . . . . . . . . 5937 1 850 . 1 1 88 88 ARG HB3 H 1 1.857 . . 1 . . . . . . . . 5937 1 851 . 1 1 89 89 ASN H H 1 7.814 . . 1 . . . . . . . . 5937 1 852 . 1 1 89 89 ASN N N 15 119.197 . . 1 . . . . . . . . 5937 1 853 . 1 1 89 89 ASN CA C 13 52.29 . . 1 . . . . . . . . 5937 1 854 . 1 1 89 89 ASN HA H 1 4.908 . . 1 . . . . . . . . 5937 1 855 . 1 1 89 89 ASN C C 13 177.744 . . 1 . . . . . . . . 5937 1 856 . 1 1 89 89 ASN CB C 13 36.654 . . 1 . . . . . . . . 5937 1 857 . 1 1 89 89 ASN HB2 H 1 2.729 . . 2 . . . . . . . . 5937 1 858 . 1 1 89 89 ASN HB3 H 1 2.947 . . 2 . . . . . . . . 5937 1 859 . 1 1 90 90 THR H H 1 7.685 . . 1 . . . . . . . . 5937 1 860 . 1 1 90 90 THR N N 15 109.821 . . 1 . . . . . . . . 5937 1 861 . 1 1 90 90 THR CA C 13 59.471 . . 1 . . . . . . . . 5937 1 862 . 1 1 90 90 THR HA H 1 4.363 . . 1 . . . . . . . . 5937 1 863 . 1 1 90 90 THR C C 13 174.618 . . 1 . . . . . . . . 5937 1 864 . 1 1 90 90 THR CB C 13 72.3 . . 1 . . . . . . . . 5937 1 865 . 1 1 90 90 THR HB H 1 4.282 . . 1 . . . . . . . . 5937 1 866 . 1 1 90 90 THR CG2 C 13 21.7 . . 1 . . . . . . . . 5937 1 867 . 1 1 90 90 THR HG21 H 1 1.203 . . 1 . . . . . . . . 5937 1 868 . 1 1 90 90 THR HG22 H 1 1.203 . . 1 . . . . . . . . 5937 1 869 . 1 1 90 90 THR HG23 H 1 1.203 . . 1 . . . . . . . . 5937 1 870 . 1 1 91 91 GLY H H 1 8.495 . . 1 . . . . . . . . 5937 1 871 . 1 1 91 91 GLY N N 15 109.508 . . 1 . . . . . . . . 5937 1 872 . 1 1 91 91 GLY CA C 13 43.559 . . 1 . . . . . . . . 5937 1 873 . 1 1 91 91 GLY HA2 H 1 4.363 . . 2 . . . . . . . . 5937 1 874 . 1 1 91 91 GLY HA3 H 1 3.709 . . 2 . . . . . . . . 5937 1 875 . 1 1 91 91 GLY C C 13 174.931 . . 1 . . . . . . . . 5937 1 876 . 1 1 92 92 GLN H H 1 8.264 . . 1 . . . . . . . . 5937 1 877 . 1 1 92 92 GLN N N 15 117.322 . . 1 . . . . . . . . 5937 1 878 . 1 1 92 92 GLN CA C 13 57.8 . . 1 . . . . . . . . 5937 1 879 . 1 1 92 92 GLN HA H 1 3.927 . . 1 . . . . . . . . 5937 1 880 . 1 1 92 92 GLN C C 13 173.494 . . 1 . . . . . . . . 5937 1 881 . 1 1 92 92 GLN CB C 13 28.47 . . 1 . . . . . . . . 5937 1 882 . 1 1 92 92 GLN HB2 H 1 2.075 . . 1 . . . . . . . . 5937 1 883 . 1 1 92 92 GLN HB3 H 1 2.075 . . 1 . . . . . . . . 5937 1 884 . 1 1 92 92 GLN HG2 H 1 2.402 . . 1 . . . . . . . . 5937 1 885 . 1 1 92 92 GLN HG3 H 1 2.402 . . 1 . . . . . . . . 5937 1 886 . 1 1 93 93 VAL H H 1 7.78 . . 1 . . . . . . . . 5937 1 887 . 1 1 93 93 VAL N N 15 116.196 . . 1 . . . . . . . . 5937 1 888 . 1 1 93 93 VAL CA C 13 61.047 . . 1 . . . . . . . . 5937 1 889 . 1 1 93 93 VAL HA H 1 4.636 . . 1 . . . . . . . . 5937 1 890 . 1 1 93 93 VAL C C 13 174.931 . . 1 . . . . . . . . 5937 1 891 . 1 1 93 93 VAL CB C 13 32.676 . . 1 . . . . . . . . 5937 1 892 . 1 1 93 93 VAL HB H 1 1.802 . . 1 . . . . . . . . 5937 1 893 . 1 1 93 93 VAL HG11 H 1 0.822 . . 1 . . . . . . . . 5937 1 894 . 1 1 93 93 VAL HG12 H 1 0.822 . . 1 . . . . . . . . 5937 1 895 . 1 1 93 93 VAL HG13 H 1 0.822 . . 1 . . . . . . . . 5937 1 896 . 1 1 93 93 VAL HG21 H 1 0.658 . . 1 . . . . . . . . 5937 1 897 . 1 1 93 93 VAL HG22 H 1 0.658 . . 1 . . . . . . . . 5937 1 898 . 1 1 93 93 VAL HG23 H 1 0.658 . . 1 . . . . . . . . 5937 1 899 . 1 1 94 94 VAL H H 1 9.061 . . 1 . . . . . . . . 5937 1 900 . 1 1 94 94 VAL N N 15 128.574 . . 1 . . . . . . . . 5937 1 901 . 1 1 94 94 VAL CA C 13 60.75 . . 1 . . . . . . . . 5937 1 902 . 1 1 94 94 VAL HA H 1 4.363 . . 1 . . . . . . . . 5937 1 903 . 1 1 94 94 VAL C C 13 173.056 . . 1 . . . . . . . . 5937 1 904 . 1 1 94 94 VAL CB C 13 34.4 . . 1 . . . . . . . . 5937 1 905 . 1 1 94 94 VAL HB H 1 1.802 . . 1 . . . . . . . . 5937 1 906 . 1 1 94 94 VAL HG11 H 1 0.822 . . 1 . . . . . . . . 5937 1 907 . 1 1 94 94 VAL HG12 H 1 0.822 . . 1 . . . . . . . . 5937 1 908 . 1 1 94 94 VAL HG13 H 1 0.822 . . 1 . . . . . . . . 5937 1 909 . 1 1 94 94 VAL HG21 H 1 0.93 . . 1 . . . . . . . . 5937 1 910 . 1 1 94 94 VAL HG22 H 1 0.93 . . 1 . . . . . . . . 5937 1 911 . 1 1 94 94 VAL HG23 H 1 0.93 . . 1 . . . . . . . . 5937 1 912 . 1 1 95 95 HIS H H 1 8.788 . . 1 . . . . . . . . 5937 1 913 . 1 1 95 95 HIS N N 15 126.073 . . 1 . . . . . . . . 5937 1 914 . 1 1 95 95 HIS CA C 13 55.643 . . 1 . . . . . . . . 5937 1 915 . 1 1 95 95 HIS HA H 1 4.963 . . 1 . . . . . . . . 5937 1 916 . 1 1 95 95 HIS CB C 13 31.249 . . 1 . . . . . . . . 5937 1 917 . 1 1 95 95 HIS HB2 H 1 3.11 . . 1 . . . . . . . . 5937 1 918 . 1 1 95 95 HIS HB3 H 1 3.11 . . 1 . . . . . . . . 5937 1 919 . 1 1 95 95 HIS HD2 H 1 7.028 . . 1 . . . . . . . . 5937 1 920 . 1 1 95 95 HIS HE1 H 1 7.613 . . 1 . . . . . . . . 5937 1 921 . 1 1 96 96 LEU H H 1 9.054 . . 1 . . . . . . . . 5937 1 922 . 1 1 96 96 LEU N N 15 126.699 . . 1 . . . . . . . . 5937 1 923 . 1 1 96 96 LEU CA C 13 53.091 . . 1 . . . . . . . . 5937 1 924 . 1 1 96 96 LEU HA H 1 4.963 . . 1 . . . . . . . . 5937 1 925 . 1 1 96 96 LEU C C 13 173.993 . . 1 . . . . . . . . 5937 1 926 . 1 1 96 96 LEU CB C 13 44.6 . . 1 . . . . . . . . 5937 1 927 . 1 1 96 96 LEU HB2 H 1 1.606 . . 2 . . . . . . . . 5937 1 928 . 1 1 96 96 LEU HB3 H 1 1.53 . . 2 . . . . . . . . 5937 1 929 . 1 1 96 96 LEU HD11 H 1 0.719 . . 1 . . . . . . . . 5937 1 930 . 1 1 96 96 LEU HD12 H 1 0.719 . . 1 . . . . . . . . 5937 1 931 . 1 1 96 96 LEU HD13 H 1 0.719 . . 1 . . . . . . . . 5937 1 932 . 1 1 96 96 LEU HD21 H 1 0.651 . . 1 . . . . . . . . 5937 1 933 . 1 1 96 96 LEU HD22 H 1 0.651 . . 1 . . . . . . . . 5937 1 934 . 1 1 96 96 LEU HD23 H 1 0.651 . . 1 . . . . . . . . 5937 1 935 . 1 1 96 96 LEU HG H 1 1.019 . . 1 . . . . . . . . 5937 1 936 . 1 1 97 97 LEU H H 1 8.053 . . 1 . . . . . . . . 5937 1 937 . 1 1 97 97 LEU N N 15 124.511 . . 1 . . . . . . . . 5937 1 938 . 1 1 97 97 LEU CA C 13 53.16 . . 1 . . . . . . . . 5937 1 939 . 1 1 97 97 LEU HA H 1 4.69 . . 1 . . . . . . . . 5937 1 940 . 1 1 97 97 LEU C C 13 173.056 . . 1 . . . . . . . . 5937 1 941 . 1 1 97 97 LEU CB C 13 44.985 . . 1 . . . . . . . . 5937 1 942 . 1 1 97 97 LEU HB2 H 1 1.388 . . 2 . . . . . . . . 5937 1 943 . 1 1 97 97 LEU HB3 H 1 1.748 . . 2 . . . . . . . . 5937 1 944 . 1 1 97 97 LEU HD11 H 1 0.76 . . 1 . . . . . . . . 5937 1 945 . 1 1 97 97 LEU HD12 H 1 0.76 . . 1 . . . . . . . . 5937 1 946 . 1 1 97 97 LEU HD13 H 1 0.76 . . 1 . . . . . . . . 5937 1 947 . 1 1 97 97 LEU HD21 H 1 0.76 . . 1 . . . . . . . . 5937 1 948 . 1 1 97 97 LEU HD22 H 1 0.76 . . 1 . . . . . . . . 5937 1 949 . 1 1 97 97 LEU HD23 H 1 0.76 . . 1 . . . . . . . . 5937 1 950 . 1 1 97 97 LEU HG H 1 1.279 . . 1 . . . . . . . . 5937 1 951 . 1 1 98 98 LEU H H 1 8.924 . . 1 . . . . . . . . 5937 1 952 . 1 1 98 98 LEU N N 15 127.324 . . 1 . . . . . . . . 5937 1 953 . 1 1 98 98 LEU CA C 13 53.8 . . 1 . . . . . . . . 5937 1 954 . 1 1 98 98 LEU HA H 1 5.235 . . 1 . . . . . . . . 5937 1 955 . 1 1 98 98 LEU C C 13 174.306 . . 1 . . . . . . . . 5937 1 956 . 1 1 98 98 LEU CB C 13 45.6 . . 1 . . . . . . . . 5937 1 957 . 1 1 98 98 LEU HD11 H 1 0.931 . . 1 . . . . . . . . 5937 1 958 . 1 1 98 98 LEU HD12 H 1 0.931 . . 1 . . . . . . . . 5937 1 959 . 1 1 98 98 LEU HD13 H 1 0.931 . . 1 . . . . . . . . 5937 1 960 . 1 1 98 98 LEU HD21 H 1 0.168 . . 1 . . . . . . . . 5937 1 961 . 1 1 98 98 LEU HD22 H 1 0.168 . . 1 . . . . . . . . 5937 1 962 . 1 1 98 98 LEU HD23 H 1 0.168 . . 1 . . . . . . . . 5937 1 963 . 1 1 98 98 LEU HG H 1 1.203 . . 1 . . . . . . . . 5937 1 964 . 1 1 99 99 GLU H H 1 8.815 . . 1 . . . . . . . . 5937 1 965 . 1 1 99 99 GLU N N 15 118.885 . . 1 . . . . . . . . 5937 1 966 . 1 1 99 99 GLU CA C 13 53.24 . . 1 . . . . . . . . 5937 1 967 . 1 1 99 99 GLU HA H 1 5.072 . . 1 . . . . . . . . 5937 1 968 . 1 1 99 99 GLU C C 13 173.368 . . 1 . . . . . . . . 5937 1 969 . 1 1 99 99 GLU CB C 13 33.5 . . 1 . . . . . . . . 5937 1 970 . 1 1 99 99 GLU HB2 H 1 1.911 . . 1 . . . . . . . . 5937 1 971 . 1 1 99 99 GLU HB3 H 1 1.911 . . 1 . . . . . . . . 5937 1 972 . 1 1 100 100 LYS H H 1 9.376 . . 1 . . . . . . . . 5937 1 973 . 1 1 100 100 LYS N N 15 128.886 . . 1 . . . . . . . . 5937 1 974 . 1 1 100 100 LYS CA C 13 55.57 . . 1 . . . . . . . . 5937 1 975 . 1 1 100 100 LYS HA H 1 4.363 . . 1 . . . . . . . . 5937 1 976 . 1 1 100 100 LYS CB C 13 31.4 . . 1 . . . . . . . . 5937 1 977 . 1 1 100 100 LYS HB2 H 1 1.75 . . 2 . . . . . . . . 5937 1 978 . 1 1 100 100 LYS HB3 H 1 2.293 . . 2 . . . . . . . . 5937 1 979 . 1 1 100 100 LYS HG2 H 1 1.436 . . 1 . . . . . . . . 5937 1 980 . 1 1 100 100 LYS HG3 H 1 1.436 . . 1 . . . . . . . . 5937 1 981 . 1 1 100 100 LYS HD2 H 1 1.584 . . 1 . . . . . . . . 5937 1 982 . 1 1 100 100 LYS HD3 H 1 1.584 . . 1 . . . . . . . . 5937 1 983 . 1 1 100 100 LYS HE2 H 1 1.985 . . 1 . . . . . . . . 5937 1 984 . 1 1 100 100 LYS HE3 H 1 1.985 . . 1 . . . . . . . . 5937 1 985 . 1 1 101 101 GLY H H 1 9.742 . . 1 . . . . . . . . 5937 1 986 . 1 1 101 101 GLY N N 15 117.947 . . 1 . . . . . . . . 5937 1 987 . 1 1 101 101 GLY CA C 13 44.835 . . 1 . . . . . . . . 5937 1 988 . 1 1 101 101 GLY HA2 H 1 4.254 . . 2 . . . . . . . . 5937 1 989 . 1 1 101 101 GLY HA3 H 1 3.818 . . 2 . . . . . . . . 5937 1 990 . 1 1 101 101 GLY C C 13 177.744 . . 1 . . . . . . . . 5937 1 991 . 1 1 102 102 GLN H H 1 8.291 . . 1 . . . . . . . . 5937 1 992 . 1 1 102 102 GLN N N 15 116.697 . . 1 . . . . . . . . 5937 1 993 . 1 1 102 102 GLN CA C 13 54.73 . . 1 . . . . . . . . 5937 1 994 . 1 1 102 102 GLN HA H 1 4.254 . . 1 . . . . . . . . 5937 1 995 . 1 1 102 102 GLN C C 13 172.868 . . 1 . . . . . . . . 5937 1 996 . 1 1 102 102 GLN CB C 13 29.39 . . 1 . . . . . . . . 5937 1 997 . 1 1 102 102 GLN HB2 H 1 1.857 . . 1 . . . . . . . . 5937 1 998 . 1 1 102 102 GLN HB3 H 1 1.857 . . 1 . . . . . . . . 5937 1 999 . 1 1 102 102 GLN HG2 H 1 2.347 . . 1 . . . . . . . . 5937 1 1000 . 1 1 102 102 GLN HG3 H 1 2.347 . . 1 . . . . . . . . 5937 1 1001 . 1 1 103 103 SER H H 1 8.535 . . 1 . . . . . . . . 5937 1 1002 . 1 1 103 103 SER N N 15 118.19 . . 1 . . . . . . . . 5937 1 1003 . 1 1 103 103 SER CA C 13 56.331 . . 1 . . . . . . . . 5937 1 1004 . 1 1 103 103 SER HA H 1 4.671 . . 1 . . . . . . . . 5937 1 1005 . 1 1 103 103 SER CB C 13 62.532 . . 1 . . . . . . . . 5937 1 1006 . 1 1 103 103 SER HB2 H 1 3.804 . . 1 . . . . . . . . 5937 1 1007 . 1 1 103 103 SER HB3 H 1 3.804 . . 1 . . . . . . . . 5937 1 1008 . 1 1 104 104 PRO CA C 13 63.019 . . 1 . . . . . . . . 5937 1 1009 . 1 1 104 104 PRO HA H 1 4.472 . . 1 . . . . . . . . 5937 1 1010 . 1 1 104 104 PRO CB C 13 31.439 . . 1 . . . . . . . . 5937 1 1011 . 1 1 104 104 PRO HB2 H 1 1.941 . . 2 . . . . . . . . 5937 1 1012 . 1 1 104 104 PRO HB3 H 1 2.238 . . 2 . . . . . . . . 5937 1 1013 . 1 1 104 104 PRO HG2 H 1 1.911 . . 1 . . . . . . . . 5937 1 1014 . 1 1 104 104 PRO HG3 H 1 1.911 . . 1 . . . . . . . . 5937 1 1015 . 1 1 104 104 PRO HD2 H 1 3.764 . . 1 . . . . . . . . 5937 1 1016 . 1 1 104 104 PRO HD3 H 1 3.764 . . 1 . . . . . . . . 5937 1 1017 . 1 1 105 105 THR H H 1 8.277 . . 1 . . . . . . . . 5937 1 1018 . 1 1 105 105 THR N N 15 113.571 . . 1 . . . . . . . . 5937 1 1019 . 1 1 105 105 THR CA C 13 61.423 . . 1 . . . . . . . . 5937 1 1020 . 1 1 105 105 THR HA H 1 4.241 . . 1 . . . . . . . . 5937 1 1021 . 1 1 105 105 THR C C 13 176.806 . . 1 . . . . . . . . 5937 1 1022 . 1 1 105 105 THR CB C 13 69.304 . . 1 . . . . . . . . 5937 1 1023 . 1 1 105 105 THR HB H 1 4.2 . . 1 . . . . . . . . 5937 1 1024 . 1 1 105 105 THR HG21 H 1 1.148 . . 1 . . . . . . . . 5937 1 1025 . 1 1 105 105 THR HG22 H 1 1.148 . . 1 . . . . . . . . 5937 1 1026 . 1 1 105 105 THR HG23 H 1 1.148 . . 1 . . . . . . . . 5937 1 1027 . 1 1 106 106 SER H H 1 8.257 . . 1 . . . . . . . . 5937 1 1028 . 1 1 106 106 SER N N 15 118.26 . . 1 . . . . . . . . 5937 1 1029 . 1 1 106 106 SER CA C 13 57.85 . . 1 . . . . . . . . 5937 1 1030 . 1 1 106 106 SER HA H 1 4.254 . . 1 . . . . . . . . 5937 1 1031 . 1 1 106 106 SER C C 13 174.306 . . 1 . . . . . . . . 5937 1 1032 . 1 1 106 106 SER CB C 13 63.524 . . 1 . . . . . . . . 5937 1 1033 . 1 1 106 106 SER HB2 H 1 3.818 . . 1 . . . . . . . . 5937 1 1034 . 1 1 106 106 SER HB3 H 1 3.818 . . 1 . . . . . . . . 5937 1 1035 . 1 1 107 107 LYS H H 1 8.427 . . 1 . . . . . . . . 5937 1 1036 . 1 1 107 107 LYS N N 15 123.573 . . 1 . . . . . . . . 5937 1 1037 . 1 1 107 107 LYS CA C 13 55.868 . . 1 . . . . . . . . 5937 1 1038 . 1 1 107 107 LYS HA H 1 4.418 . . 1 . . . . . . . . 5937 1 1039 . 1 1 107 107 LYS C C 13 173.993 . . 1 . . . . . . . . 5937 1 1040 . 1 1 107 107 LYS CB C 13 32.525 . . 1 . . . . . . . . 5937 1 1041 . 1 1 107 107 LYS HB2 H 1 1.879 . . 2 . . . . . . . . 5937 1 1042 . 1 1 107 107 LYS HB3 H 1 1.693 . . 2 . . . . . . . . 5937 1 1043 . 1 1 107 107 LYS HG2 H 1 1.421 . . 1 . . . . . . . . 5937 1 1044 . 1 1 107 107 LYS HG3 H 1 1.421 . . 1 . . . . . . . . 5937 1 1045 . 1 1 107 107 LYS HD2 H 1 1.674 . . 1 . . . . . . . . 5937 1 1046 . 1 1 107 107 LYS HD3 H 1 1.674 . . 1 . . . . . . . . 5937 1 1047 . 1 1 107 107 LYS HE2 H 1 2.978 . . 1 . . . . . . . . 5937 1 1048 . 1 1 107 107 LYS HE3 H 1 2.978 . . 1 . . . . . . . . 5937 1 1049 . 1 1 108 108 GLU H H 1 8.046 . . 1 . . . . . . . . 5937 1 1050 . 1 1 108 108 GLU N N 15 127.011 . . 1 . . . . . . . . 5937 1 1051 . 1 1 108 108 GLU HA H 1 4.309 . . 1 . . . . . . . . 5937 1 1052 . 1 1 108 108 GLU C C 13 175.244 . . 1 . . . . . . . . 5937 1 1053 . 1 1 108 108 GLU HB2 H 1 1.748 . . 1 . . . . . . . . 5937 1 1054 . 1 1 108 108 GLU HB3 H 1 1.748 . . 1 . . . . . . . . 5937 1 1055 . 1 1 108 108 GLU HG2 H 1 2.184 . . 1 . . . . . . . . 5937 1 1056 . 1 1 108 108 GLU HG3 H 1 2.184 . . 1 . . . . . . . . 5937 1 stop_ save_