data_6091 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6091 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for a complex of PDZ2 from PTP-BL with the C-terminus of p75 (NTR) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-04 _Entry.Accession_date 2004-02-04 _Entry.Last_release_date 2005-05-20 _Entry.Original_release_date 2005-05-20 _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 Tine Walma . . . 6091 2 Geerten Vuister . . . 6091 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6091 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 519 6091 '13C chemical shifts' 93 6091 '15N chemical shifts' 97 6091 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 . . 2005-05-20 2004-02-04 original author . 6091 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5131 'Second PDZ domain of PTP-BL' 6091 BMRB 6060 'PDZ2 from PTP-BL (complex with APC)' 6091 BMRB 6092 'PDZ2 from PTP-BL (complex with RIL)' 6091 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6091 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14725761 _Citation.Full_citation . _Citation.Title ; A closed binding pocket and global destabilization modify the binding properties of an alternatively spliced form of the second PDZ domain of PTP-BL ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 12 _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 11 _Citation.Page_last 20 _Citation.Year 2004 _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 Tine Walma . . . 6091 1 2 J. Aelen . . . 6091 1 3 S. Nabuurs . B. . 6091 1 4 M. Oostendorp . . . 6091 1 5 L. 'van den Berk' . . . 6091 1 6 W. Hendriks . . . 6091 1 7 Geerten Vuister . W. . 6091 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PDZ2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PDZ2 _Assembly.Entry_ID 6091 _Assembly.ID 1 _Assembly.Name 'PDZ2 from PTP-BL' _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 complex 6091 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 'PDZ2 from PTP-BL' 1 $PDZ2 . . . native . . . . . 6091 1 2 'p75 (NTR) C-terminus' 2 $NTR . . . native . . . . . 6091 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 1GM1 . . . . . . 6091 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PDZ2 from PTP-BL' system 6091 1 PDZ2 abbreviation 6091 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ2 _Entity.Sf_category entity _Entity.Sf_framecode PDZ2 _Entity.Entry_ID 6091 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Second PDZ domain from PTP-BL' _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 ; MHHHHHHMKPGDTFEVELAK TDGSLGISVTGGVNTSVRHG GIYVKAIIPKGAAESDGRIH KGDRVLAVNGVSLEGATHKQ AVETLRNTGQVVHLLLEKGQ VP ; _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 102 _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 9752.07 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . GenBank AAC42056 . 'tyrosine phosphatase' . . . . . 92.16 126 98.94 98.94 1.91e-45 . . . . 6091 1 . . GenBank AAC42055 . 'tyrosine phosphatase' . . . . . 92.16 117 98.94 98.94 5.03e-45 . . . . 6091 1 . . PDB 1VJ6 . 'Pdz2 From Ptp-Bl In Complex With The C-Terminal Ligand From The Apc Protein' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 6091 1 . . PDB 1GM1 . 'Second Pdz Domain (Pdz2) Of Ptp-Bl' . . . . . 91.18 94 100.00 100.00 3.18e-45 . . . . 6091 1 . . BMRB 6092 . 'Second PDZ domain from PTP-BL' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 6091 1 . . BMRB 6060 . 'Second PDZ domain from PTP-BL' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 6091 1 . . BMRB 5131 . 'Protein Tyrosine Phosphatase-BAS Like' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 6091 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Second PDZ domain from PTP-BL' common 6091 1 PDZ2 abbreviation 6091 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6091 1 2 . HIS . 6091 1 3 . HIS . 6091 1 4 . HIS . 6091 1 5 . HIS . 6091 1 6 . HIS . 6091 1 7 . HIS . 6091 1 8 . MET . 6091 1 9 . LYS . 6091 1 10 . PRO . 6091 1 11 . GLY . 6091 1 12 . ASP . 6091 1 13 . THR . 6091 1 14 . PHE . 6091 1 15 . GLU . 6091 1 16 . VAL . 6091 1 17 . GLU . 6091 1 18 . LEU . 6091 1 19 . ALA . 6091 1 20 . LYS . 6091 1 21 . THR . 6091 1 22 . ASP . 6091 1 23 . GLY . 6091 1 24 . SER . 6091 1 25 . LEU . 6091 1 26 . GLY . 6091 1 27 . ILE . 6091 1 28 . SER . 6091 1 29 . VAL . 6091 1 30 . THR . 6091 1 31 . GLY . 6091 1 32 . GLY . 6091 1 33 . VAL . 6091 1 34 . ASN . 6091 1 35 . THR . 6091 1 36 . SER . 6091 1 37 . VAL . 6091 1 38 . ARG . 6091 1 39 . HIS . 6091 1 40 . GLY . 6091 1 41 . GLY . 6091 1 42 . ILE . 6091 1 43 . TYR . 6091 1 44 . VAL . 6091 1 45 . LYS . 6091 1 46 . ALA . 6091 1 47 . ILE . 6091 1 48 . ILE . 6091 1 49 . PRO . 6091 1 50 . LYS . 6091 1 51 . GLY . 6091 1 52 . ALA . 6091 1 53 . ALA . 6091 1 54 . GLU . 6091 1 55 . SER . 6091 1 56 . ASP . 6091 1 57 . GLY . 6091 1 58 . ARG . 6091 1 59 . ILE . 6091 1 60 . HIS . 6091 1 61 . LYS . 6091 1 62 . GLY . 6091 1 63 . ASP . 6091 1 64 . ARG . 6091 1 65 . VAL . 6091 1 66 . LEU . 6091 1 67 . ALA . 6091 1 68 . VAL . 6091 1 69 . ASN . 6091 1 70 . GLY . 6091 1 71 . VAL . 6091 1 72 . SER . 6091 1 73 . LEU . 6091 1 74 . GLU . 6091 1 75 . GLY . 6091 1 76 . ALA . 6091 1 77 . THR . 6091 1 78 . HIS . 6091 1 79 . LYS . 6091 1 80 . GLN . 6091 1 81 . ALA . 6091 1 82 . VAL . 6091 1 83 . GLU . 6091 1 84 . THR . 6091 1 85 . LEU . 6091 1 86 . ARG . 6091 1 87 . ASN . 6091 1 88 . THR . 6091 1 89 . GLY . 6091 1 90 . GLN . 6091 1 91 . VAL . 6091 1 92 . VAL . 6091 1 93 . HIS . 6091 1 94 . LEU . 6091 1 95 . LEU . 6091 1 96 . LEU . 6091 1 97 . GLU . 6091 1 98 . LYS . 6091 1 99 . GLY . 6091 1 100 . GLN . 6091 1 101 . VAL . 6091 1 102 . PRO . 6091 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6091 1 . HIS 2 2 6091 1 . HIS 3 3 6091 1 . HIS 4 4 6091 1 . HIS 5 5 6091 1 . HIS 6 6 6091 1 . HIS 7 7 6091 1 . MET 8 8 6091 1 . LYS 9 9 6091 1 . PRO 10 10 6091 1 . GLY 11 11 6091 1 . ASP 12 12 6091 1 . THR 13 13 6091 1 . PHE 14 14 6091 1 . GLU 15 15 6091 1 . VAL 16 16 6091 1 . GLU 17 17 6091 1 . LEU 18 18 6091 1 . ALA 19 19 6091 1 . LYS 20 20 6091 1 . THR 21 21 6091 1 . ASP 22 22 6091 1 . GLY 23 23 6091 1 . SER 24 24 6091 1 . LEU 25 25 6091 1 . GLY 26 26 6091 1 . ILE 27 27 6091 1 . SER 28 28 6091 1 . VAL 29 29 6091 1 . THR 30 30 6091 1 . GLY 31 31 6091 1 . GLY 32 32 6091 1 . VAL 33 33 6091 1 . ASN 34 34 6091 1 . THR 35 35 6091 1 . SER 36 36 6091 1 . VAL 37 37 6091 1 . ARG 38 38 6091 1 . HIS 39 39 6091 1 . GLY 40 40 6091 1 . GLY 41 41 6091 1 . ILE 42 42 6091 1 . TYR 43 43 6091 1 . VAL 44 44 6091 1 . LYS 45 45 6091 1 . ALA 46 46 6091 1 . ILE 47 47 6091 1 . ILE 48 48 6091 1 . PRO 49 49 6091 1 . LYS 50 50 6091 1 . GLY 51 51 6091 1 . ALA 52 52 6091 1 . ALA 53 53 6091 1 . GLU 54 54 6091 1 . SER 55 55 6091 1 . ASP 56 56 6091 1 . GLY 57 57 6091 1 . ARG 58 58 6091 1 . ILE 59 59 6091 1 . HIS 60 60 6091 1 . LYS 61 61 6091 1 . GLY 62 62 6091 1 . ASP 63 63 6091 1 . ARG 64 64 6091 1 . VAL 65 65 6091 1 . LEU 66 66 6091 1 . ALA 67 67 6091 1 . VAL 68 68 6091 1 . ASN 69 69 6091 1 . GLY 70 70 6091 1 . VAL 71 71 6091 1 . SER 72 72 6091 1 . LEU 73 73 6091 1 . GLU 74 74 6091 1 . GLY 75 75 6091 1 . ALA 76 76 6091 1 . THR 77 77 6091 1 . HIS 78 78 6091 1 . LYS 79 79 6091 1 . GLN 80 80 6091 1 . ALA 81 81 6091 1 . VAL 82 82 6091 1 . GLU 83 83 6091 1 . THR 84 84 6091 1 . LEU 85 85 6091 1 . ARG 86 86 6091 1 . ASN 87 87 6091 1 . THR 88 88 6091 1 . GLY 89 89 6091 1 . GLN 90 90 6091 1 . VAL 91 91 6091 1 . VAL 92 92 6091 1 . HIS 93 93 6091 1 . LEU 94 94 6091 1 . LEU 95 95 6091 1 . LEU 96 96 6091 1 . GLU 97 97 6091 1 . LYS 98 98 6091 1 . GLY 99 99 6091 1 . GLN 100 100 6091 1 . VAL 101 101 6091 1 . PRO 102 102 6091 1 stop_ save_ save_NTR _Entity.Sf_category entity _Entity.Sf_framecode NTR _Entity.Entry_ID 6091 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'C-terminus from NTR' _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 SESTATSPV _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 9 _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 877.90 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C-terminus from NTR' common 6091 2 NTR abbreviation 6091 2 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 1 201 SER . 6091 2 2 202 GLU . 6091 2 3 203 SER . 6091 2 4 204 THR . 6091 2 5 205 ALA . 6091 2 6 206 THR . 6091 2 7 207 SER . 6091 2 8 208 PRO . 6091 2 9 209 VAL . 6091 2 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 . SER 1 1 6091 2 . GLU 2 2 6091 2 . SER 3 3 6091 2 . THR 4 4 6091 2 . ALA 5 5 6091 2 . THR 6 6 6091 2 . SER 7 7 6091 2 . PRO 8 8 6091 2 . VAL 9 9 6091 2 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 6091 _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 $PDZ2 . 10090 . . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . 'protein tyrosine phosphatase,non-receptor type 13' . . . . 6091 1 2 2 $NTR . 10090 . . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . 'protein tyrosine phosphatase,non-receptor type 13' . . . . 6091 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 6091 _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 $PDZ2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL 21' DE3 . . . . . . . . . . . plasmid . . pET28a . . . . . . 6091 1 2 2 $NTR . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6091 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6091 _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 'Second PDZ domain from PTP-BL' '[U-13C; U-15N]' . . 1 $PDZ2 . . 1 . . mM . . . . 6091 1 2 'C-terminus from NTR' . . . 2 $NTR . . 3 . . mM . . . . 6091 1 3 K2HPO4/KH2PO4 . . . . . . . 50 . . mM . . . . 6091 1 4 KCl . . . . . . . 50 . . mM . . . . 6091 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6091 _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 0.2 pH 6091 1 temperature 298 1 K 6091 1 'ionic strength' 0.1 . M 6091 1 pressure 1 . atm 6091 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6091 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details 'Delaglio 1995, J Biomol NMR 6 277-293.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 6091 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6091 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details 'Bartels et al,1995, J Biomol NMR 5, 1-10.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak integration' 6091 2 assignment 6091 2 stop_ save_ save_XPLOR _Software.Sf_category software _Software.Sf_framecode XPLOR _Software.Entry_ID 6091 _Software.ID 3 _Software.Name XPLOR _Software.Version 3.851 _Software.Details 'Brunger, AT. (1996) Yale University.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'simulated annealing' 6091 3 'restrained MD refinement in water' 6091 3 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 6091 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 6091 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 6091 _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 Varian INOVA . 600 . . . 6091 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 6091 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 6091 _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 '3D HNCA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6091 1 2 '3D 15N NOESY HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6091 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 6091 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6091 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 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_ #################### # 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 6091 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6091 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6091 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6091 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 6091 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 . 6091 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 9 9 LYS CA C 13 59.262 0.05 . 1 . . . . . . . . 6091 1 2 . 1 1 9 9 LYS HA H 1 4.605 0.02 . 1 . . . . . . . . 6091 1 3 . 1 1 9 9 LYS HB2 H 1 1.757 0.02 . 1 . . . . . . . . 6091 1 4 . 1 1 9 9 LYS HB3 H 1 1.757 0.02 . 1 . . . . . . . . 6091 1 5 . 1 1 9 9 LYS HE2 H 1 3.062 0.02 . 1 . . . . . . . . 6091 1 6 . 1 1 9 9 LYS HE3 H 1 3.062 0.02 . 1 . . . . . . . . 6091 1 7 . 1 1 9 9 LYS HG2 H 1 1.539 0.02 . 1 . . . . . . . . 6091 1 8 . 1 1 9 9 LYS HG3 H 1 1.539 0.02 . 1 . . . . . . . . 6091 1 9 . 1 1 9 9 LYS H H 1 8.790 0.02 . 1 . . . . . . . . 6091 1 10 . 1 1 9 9 LYS N N 15 123.431 0.05 . 1 . . . . . . . . 6091 1 11 . 1 1 10 10 PRO CA C 13 64.830 0.05 . 1 . . . . . . . . 6091 1 12 . 1 1 10 10 PRO HA H 1 4.021 0.02 . 1 . . . . . . . . 6091 1 13 . 1 1 10 10 PRO HB2 H 1 2.283 0.02 . 2 . . . . . . . . 6091 1 14 . 1 1 10 10 PRO HB3 H 1 1.885 0.02 . 2 . . . . . . . . 6091 1 15 . 1 1 11 11 GLY CA C 13 45.486 0.05 . 1 . . . . . . . . 6091 1 16 . 1 1 11 11 GLY HA2 H 1 4.414 0.02 . 2 . . . . . . . . 6091 1 17 . 1 1 11 11 GLY HA3 H 1 3.826 0.02 . 2 . . . . . . . . 6091 1 18 . 1 1 11 11 GLY H H 1 8.895 0.02 . 1 . . . . . . . . 6091 1 19 . 1 1 11 11 GLY N N 15 113.128 0.05 . 1 . . . . . . . . 6091 1 20 . 1 1 12 12 ASP CA C 13 54.931 0.05 . 1 . . . . . . . . 6091 1 21 . 1 1 12 12 ASP HA H 1 4.885 0.02 . 1 . . . . . . . . 6091 1 22 . 1 1 12 12 ASP HB2 H 1 3.063 0.02 . 2 . . . . . . . . 6091 1 23 . 1 1 12 12 ASP HB3 H 1 2.881 0.02 . 2 . . . . . . . . 6091 1 24 . 1 1 12 12 ASP H H 1 8.520 0.02 . 1 . . . . . . . . 6091 1 25 . 1 1 12 12 ASP N N 15 121.689 0.05 . 1 . . . . . . . . 6091 1 26 . 1 1 13 13 THR CA C 13 60.815 0.05 . 1 . . . . . . . . 6091 1 27 . 1 1 13 13 THR HA H 1 5.744 0.02 . 1 . . . . . . . . 6091 1 28 . 1 1 13 13 THR HB H 1 4.195 0.02 . 1 . . . . . . . . 6091 1 29 . 1 1 13 13 THR HG21 H 1 1.187 0.02 . 1 . . . . . . . . 6091 1 30 . 1 1 13 13 THR HG22 H 1 1.187 0.02 . 1 . . . . . . . . 6091 1 31 . 1 1 13 13 THR HG23 H 1 1.187 0.02 . 1 . . . . . . . . 6091 1 32 . 1 1 13 13 THR H H 1 8.396 0.02 . 1 . . . . . . . . 6091 1 33 . 1 1 13 13 THR N N 15 112.442 0.05 . 1 . . . . . . . . 6091 1 34 . 1 1 14 14 PHE CA C 13 56.416 0.05 . 1 . . . . . . . . 6091 1 35 . 1 1 14 14 PHE HA H 1 5.031 0.02 . 1 . . . . . . . . 6091 1 36 . 1 1 14 14 PHE HB2 H 1 3.222 0.02 . 2 . . . . . . . . 6091 1 37 . 1 1 14 14 PHE HB3 H 1 3.072 0.02 . 2 . . . . . . . . 6091 1 38 . 1 1 14 14 PHE HD1 H 1 7.074 0.02 . 1 . . . . . . . . 6091 1 39 . 1 1 14 14 PHE HD2 H 1 7.074 0.02 . 1 . . . . . . . . 6091 1 40 . 1 1 14 14 PHE HE1 H 1 6.910 0.02 . 1 . . . . . . . . 6091 1 41 . 1 1 14 14 PHE HE2 H 1 6.910 0.02 . 1 . . . . . . . . 6091 1 42 . 1 1 14 14 PHE H H 1 9.335 0.02 . 1 . . . . . . . . 6091 1 43 . 1 1 14 14 PHE N N 15 119.750 0.05 . 1 . . . . . . . . 6091 1 44 . 1 1 15 15 GLU CA C 13 54.472 0.05 . 1 . . . . . . . . 6091 1 45 . 1 1 15 15 GLU HA H 1 5.316 0.02 . 1 . . . . . . . . 6091 1 46 . 1 1 15 15 GLU HB2 H 1 1.914 0.02 . 1 . . . . . . . . 6091 1 47 . 1 1 15 15 GLU HB3 H 1 1.914 0.02 . 1 . . . . . . . . 6091 1 48 . 1 1 15 15 GLU HG2 H 1 2.227 0.02 . 1 . . . . . . . . 6091 1 49 . 1 1 15 15 GLU HG3 H 1 2.227 0.02 . 1 . . . . . . . . 6091 1 50 . 1 1 15 15 GLU H H 1 8.621 0.02 . 1 . . . . . . . . 6091 1 51 . 1 1 15 15 GLU N N 15 119.589 0.05 . 1 . . . . . . . . 6091 1 52 . 1 1 16 16 VAL CA C 13 61.189 0.05 . 1 . . . . . . . . 6091 1 53 . 1 1 16 16 VAL HA H 1 4.200 0.02 . 1 . . . . . . . . 6091 1 54 . 1 1 16 16 VAL HB H 1 1.717 0.02 . 1 . . . . . . . . 6091 1 55 . 1 1 16 16 VAL HG11 H 1 0.854 0.02 . 1 . . . . . . . . 6091 1 56 . 1 1 16 16 VAL HG12 H 1 0.854 0.02 . 1 . . . . . . . . 6091 1 57 . 1 1 16 16 VAL HG13 H 1 0.854 0.02 . 1 . . . . . . . . 6091 1 58 . 1 1 16 16 VAL HG21 H 1 0.854 0.02 . 1 . . . . . . . . 6091 1 59 . 1 1 16 16 VAL HG22 H 1 0.854 0.02 . 1 . . . . . . . . 6091 1 60 . 1 1 16 16 VAL HG23 H 1 0.854 0.02 . 1 . . . . . . . . 6091 1 61 . 1 1 16 16 VAL H H 1 8.620 0.02 . 1 . . . . . . . . 6091 1 62 . 1 1 16 16 VAL N N 15 119.656 0.05 . 1 . . . . . . . . 6091 1 63 . 1 1 17 17 GLU CA C 13 55.149 0.05 . 1 . . . . . . . . 6091 1 64 . 1 1 17 17 GLU HA H 1 5.040 0.02 . 1 . . . . . . . . 6091 1 65 . 1 1 17 17 GLU HB2 H 1 1.854 0.02 . 1 . . . . . . . . 6091 1 66 . 1 1 17 17 GLU HB3 H 1 1.854 0.02 . 1 . . . . . . . . 6091 1 67 . 1 1 17 17 GLU H H 1 7.828 0.02 . 1 . . . . . . . . 6091 1 68 . 1 1 17 17 GLU N N 15 126.209 0.05 . 1 . . . . . . . . 6091 1 69 . 1 1 18 18 LEU CA C 13 53.597 0.05 . 1 . . . . . . . . 6091 1 70 . 1 1 18 18 LEU HA H 1 4.705 0.02 . 1 . . . . . . . . 6091 1 71 . 1 1 18 18 LEU HB2 H 1 1.367 0.02 . 1 . . . . . . . . 6091 1 72 . 1 1 18 18 LEU HB3 H 1 1.367 0.02 . 1 . . . . . . . . 6091 1 73 . 1 1 18 18 LEU HD11 H 1 0.798 0.02 . 1 . . . . . . . . 6091 1 74 . 1 1 18 18 LEU HD12 H 1 0.798 0.02 . 1 . . . . . . . . 6091 1 75 . 1 1 18 18 LEU HD13 H 1 0.798 0.02 . 1 . . . . . . . . 6091 1 76 . 1 1 18 18 LEU HD21 H 1 0.798 0.02 . 1 . . . . . . . . 6091 1 77 . 1 1 18 18 LEU HD22 H 1 0.798 0.02 . 1 . . . . . . . . 6091 1 78 . 1 1 18 18 LEU HD23 H 1 0.798 0.02 . 1 . . . . . . . . 6091 1 79 . 1 1 18 18 LEU H H 1 8.858 0.02 . 1 . . . . . . . . 6091 1 80 . 1 1 18 18 LEU N N 15 125.974 0.05 . 1 . . . . . . . . 6091 1 81 . 1 1 19 19 ALA CA C 13 50.270 0.05 . 1 . . . . . . . . 6091 1 82 . 1 1 19 19 ALA HA H 1 5.153 0.02 . 1 . . . . . . . . 6091 1 83 . 1 1 19 19 ALA HB1 H 1 1.366 0.02 . 1 . . . . . . . . 6091 1 84 . 1 1 19 19 ALA HB2 H 1 1.366 0.02 . 1 . . . . . . . . 6091 1 85 . 1 1 19 19 ALA HB3 H 1 1.366 0.02 . 1 . . . . . . . . 6091 1 86 . 1 1 19 19 ALA H H 1 8.514 0.02 . 1 . . . . . . . . 6091 1 87 . 1 1 19 19 ALA N N 15 126.582 0.05 . 1 . . . . . . . . 6091 1 88 . 1 1 20 20 LYS CA C 13 58.141 0.05 . 1 . . . . . . . . 6091 1 89 . 1 1 20 20 LYS HA H 1 3.950 0.02 . 1 . . . . . . . . 6091 1 90 . 1 1 20 20 LYS HB2 H 1 1.718 0.02 . 2 . . . . . . . . 6091 1 91 . 1 1 20 20 LYS HB3 H 1 1.466 0.02 . 2 . . . . . . . . 6091 1 92 . 1 1 20 20 LYS HE2 H 1 2.840 0.02 . 1 . . . . . . . . 6091 1 93 . 1 1 20 20 LYS HE3 H 1 2.840 0.02 . 1 . . . . . . . . 6091 1 94 . 1 1 20 20 LYS HG3 H 1 0.884 0.02 . 2 . . . . . . . . 6091 1 95 . 1 1 20 20 LYS H H 1 8.590 0.02 . 1 . . . . . . . . 6091 1 96 . 1 1 20 20 LYS N N 15 120.769 0.05 . 1 . . . . . . . . 6091 1 97 . 1 1 21 21 THR CA C 13 61.613 0.05 . 1 . . . . . . . . 6091 1 98 . 1 1 21 21 THR HA H 1 4.565 0.02 . 1 . . . . . . . . 6091 1 99 . 1 1 21 21 THR HB H 1 4.237 0.02 . 1 . . . . . . . . 6091 1 100 . 1 1 21 21 THR HG21 H 1 1.265 0.02 . 1 . . . . . . . . 6091 1 101 . 1 1 21 21 THR HG22 H 1 1.265 0.02 . 1 . . . . . . . . 6091 1 102 . 1 1 21 21 THR HG23 H 1 1.265 0.02 . 1 . . . . . . . . 6091 1 103 . 1 1 21 21 THR H H 1 8.163 0.02 . 1 . . . . . . . . 6091 1 104 . 1 1 21 21 THR N N 15 114.080 0.05 . 1 . . . . . . . . 6091 1 105 . 1 1 22 22 ASP CA C 13 55.563 0.05 . 1 . . . . . . . . 6091 1 106 . 1 1 22 22 ASP HA H 1 4.366 0.02 . 1 . . . . . . . . 6091 1 107 . 1 1 22 22 ASP HB2 H 1 2.947 0.02 . 2 . . . . . . . . 6091 1 108 . 1 1 22 22 ASP HB3 H 1 2.706 0.02 . 2 . . . . . . . . 6091 1 109 . 1 1 22 22 ASP H H 1 9.383 0.02 . 1 . . . . . . . . 6091 1 110 . 1 1 22 22 ASP N N 15 125.500 0.05 . 1 . . . . . . . . 6091 1 111 . 1 1 23 23 GLY CA C 13 46.253 0.05 . 1 . . . . . . . . 6091 1 112 . 1 1 23 23 GLY HA2 H 1 4.248 0.02 . 2 . . . . . . . . 6091 1 113 . 1 1 23 23 GLY HA3 H 1 3.675 0.02 . 2 . . . . . . . . 6091 1 114 . 1 1 23 23 GLY H H 1 8.755 0.02 . 1 . . . . . . . . 6091 1 115 . 1 1 23 23 GLY N N 15 103.015 0.05 . 1 . . . . . . . . 6091 1 116 . 1 1 24 24 SER CA C 13 57.431 0.05 . 1 . . . . . . . . 6091 1 117 . 1 1 24 24 SER HA H 1 5.058 0.02 . 1 . . . . . . . . 6091 1 118 . 1 1 24 24 SER HB2 H 1 3.922 0.02 . 1 . . . . . . . . 6091 1 119 . 1 1 24 24 SER HB3 H 1 3.922 0.02 . 1 . . . . . . . . 6091 1 120 . 1 1 24 24 SER H H 1 8.090 0.02 . 1 . . . . . . . . 6091 1 121 . 1 1 24 24 SER N N 15 114.904 0.05 . 1 . . . . . . . . 6091 1 122 . 1 1 25 25 LEU CA C 13 56.413 0.05 . 1 . . . . . . . . 6091 1 123 . 1 1 25 25 LEU HB2 H 1 1.860 0.02 . 2 . . . . . . . . 6091 1 124 . 1 1 25 25 LEU HB3 H 1 1.378 0.02 . 2 . . . . . . . . 6091 1 125 . 1 1 25 25 LEU HD11 H 1 0.883 0.02 . 1 . . . . . . . . 6091 1 126 . 1 1 25 25 LEU HD12 H 1 0.883 0.02 . 1 . . . . . . . . 6091 1 127 . 1 1 25 25 LEU HD13 H 1 0.883 0.02 . 1 . . . . . . . . 6091 1 128 . 1 1 26 26 GLY CA C 13 46.776 0.05 . 1 . . . . . . . . 6091 1 129 . 1 1 26 26 GLY HA2 H 1 4.330 0.02 . 2 . . . . . . . . 6091 1 130 . 1 1 26 26 GLY HA3 H 1 3.948 0.02 . 2 . . . . . . . . 6091 1 131 . 1 1 26 26 GLY H H 1 9.277 0.02 . 1 . . . . . . . . 6091 1 132 . 1 1 26 26 GLY N N 15 107.290 0.05 . 1 . . . . . . . . 6091 1 133 . 1 1 27 27 ILE CA C 13 59.887 0.05 . 1 . . . . . . . . 6091 1 134 . 1 1 27 27 ILE HA H 1 5.020 0.02 . 1 . . . . . . . . 6091 1 135 . 1 1 27 27 ILE HB H 1 1.660 0.02 . 1 . . . . . . . . 6091 1 136 . 1 1 27 27 ILE HD11 H 1 0.533 0.02 . 1 . . . . . . . . 6091 1 137 . 1 1 27 27 ILE HD12 H 1 0.533 0.02 . 1 . . . . . . . . 6091 1 138 . 1 1 27 27 ILE HD13 H 1 0.533 0.02 . 1 . . . . . . . . 6091 1 139 . 1 1 27 27 ILE HG13 H 1 0.720 0.02 . 2 . . . . . . . . 6091 1 140 . 1 1 27 27 ILE HG21 H 1 0.725 0.02 . 1 . . . . . . . . 6091 1 141 . 1 1 27 27 ILE HG22 H 1 0.725 0.02 . 1 . . . . . . . . 6091 1 142 . 1 1 27 27 ILE HG23 H 1 0.725 0.02 . 1 . . . . . . . . 6091 1 143 . 1 1 27 27 ILE H H 1 7.817 0.02 . 1 . . . . . . . . 6091 1 144 . 1 1 27 27 ILE N N 15 116.728 0.05 . 1 . . . . . . . . 6091 1 145 . 1 1 28 28 SER CA C 13 56.679 0.05 . 1 . . . . . . . . 6091 1 146 . 1 1 28 28 SER HA H 1 5.564 0.02 . 1 . . . . . . . . 6091 1 147 . 1 1 28 28 SER HB2 H 1 3.682 0.02 . 1 . . . . . . . . 6091 1 148 . 1 1 28 28 SER H H 1 8.679 0.02 . 1 . . . . . . . . 6091 1 149 . 1 1 28 28 SER N N 15 118.306 0.05 . 1 . . . . . . . . 6091 1 150 . 1 1 29 29 VAL CA C 13 59.079 0.05 . 1 . . . . . . . . 6091 1 151 . 1 1 29 29 VAL HA H 1 5.575 0.02 . 1 . . . . . . . . 6091 1 152 . 1 1 29 29 VAL HB H 1 2.067 0.02 . 1 . . . . . . . . 6091 1 153 . 1 1 29 29 VAL HG11 H 1 0.732 0.02 . 1 . . . . . . . . 6091 1 154 . 1 1 29 29 VAL HG12 H 1 0.732 0.02 . 1 . . . . . . . . 6091 1 155 . 1 1 29 29 VAL HG13 H 1 0.732 0.02 . 1 . . . . . . . . 6091 1 156 . 1 1 29 29 VAL H H 1 9.185 0.02 . 1 . . . . . . . . 6091 1 157 . 1 1 29 29 VAL N N 15 118.038 0.05 . 1 . . . . . . . . 6091 1 158 . 1 1 30 30 THR CA C 13 59.314 0.05 . 1 . . . . . . . . 6091 1 159 . 1 1 30 30 THR HA H 1 5.566 0.02 . 1 . . . . . . . . 6091 1 160 . 1 1 30 30 THR HB H 1 3.993 0.02 . 1 . . . . . . . . 6091 1 161 . 1 1 30 30 THR HG21 H 1 1.226 0.02 . 1 . . . . . . . . 6091 1 162 . 1 1 30 30 THR HG22 H 1 1.226 0.02 . 1 . . . . . . . . 6091 1 163 . 1 1 30 30 THR HG23 H 1 1.226 0.02 . 1 . . . . . . . . 6091 1 164 . 1 1 30 30 THR H H 1 9.407 0.02 . 1 . . . . . . . . 6091 1 165 . 1 1 30 30 THR N N 15 115.648 0.05 . 1 . . . . . . . . 6091 1 166 . 1 1 31 31 GLY CA C 13 45.141 0.05 . 1 . . . . . . . . 6091 1 167 . 1 1 31 31 GLY HA2 H 1 5.833 0.02 . 2 . . . . . . . . 6091 1 168 . 1 1 31 31 GLY HA3 H 1 4.179 0.02 . 2 . . . . . . . . 6091 1 169 . 1 1 31 31 GLY H H 1 8.278 0.02 . 1 . . . . . . . . 6091 1 170 . 1 1 31 31 GLY N N 15 111.244 0.05 . 1 . . . . . . . . 6091 1 171 . 1 1 32 32 GLY CA C 13 43.697 0.05 . 1 . . . . . . . . 6091 1 172 . 1 1 32 32 GLY HA3 H 1 3.765 0.02 . 2 . . . . . . . . 6091 1 173 . 1 1 32 32 GLY H H 1 7.043 0.02 . 1 . . . . . . . . 6091 1 174 . 1 1 32 32 GLY N N 15 106.055 0.05 . 1 . . . . . . . . 6091 1 175 . 1 1 33 33 VAL CA C 13 64.928 0.05 . 1 . . . . . . . . 6091 1 176 . 1 1 33 33 VAL HA H 1 4.182 0.02 . 1 . . . . . . . . 6091 1 177 . 1 1 33 33 VAL HB H 1 2.237 0.02 . 1 . . . . . . . . 6091 1 178 . 1 1 33 33 VAL HG11 H 1 1.013 0.02 . 1 . . . . . . . . 6091 1 179 . 1 1 33 33 VAL HG12 H 1 1.013 0.02 . 1 . . . . . . . . 6091 1 180 . 1 1 33 33 VAL HG13 H 1 1.013 0.02 . 1 . . . . . . . . 6091 1 181 . 1 1 33 33 VAL HG21 H 1 0.973 0.02 . 1 . . . . . . . . 6091 1 182 . 1 1 33 33 VAL HG22 H 1 0.973 0.02 . 1 . . . . . . . . 6091 1 183 . 1 1 33 33 VAL HG23 H 1 0.973 0.02 . 1 . . . . . . . . 6091 1 184 . 1 1 33 33 VAL H H 1 8.509 0.02 . 1 . . . . . . . . 6091 1 185 . 1 1 33 33 VAL N N 15 117.164 0.05 . 1 . . . . . . . . 6091 1 186 . 1 1 34 34 ASN CA C 13 53.551 0.05 . 1 . . . . . . . . 6091 1 187 . 1 1 34 34 ASN HB2 H 1 3.235 0.02 . 2 . . . . . . . . 6091 1 188 . 1 1 34 34 ASN HB3 H 1 2.839 0.02 . 2 . . . . . . . . 6091 1 189 . 1 1 34 34 ASN HD21 H 1 7.921 0.02 . 2 . . . . . . . . 6091 1 190 . 1 1 34 34 ASN HD22 H 1 7.425 0.02 . 2 . . . . . . . . 6091 1 191 . 1 1 34 34 ASN H H 1 9.113 0.02 . 1 . . . . . . . . 6091 1 192 . 1 1 34 34 ASN N N 15 116.813 0.05 . 1 . . . . . . . . 6091 1 193 . 1 1 34 34 ASN ND2 N 15 116.207 0.05 . 1 . . . . . . . . 6091 1 194 . 1 1 35 35 THR CA C 13 61.504 0.05 . 1 . . . . . . . . 6091 1 195 . 1 1 35 35 THR H H 1 7.778 0.02 . 1 . . . . . . . . 6091 1 196 . 1 1 35 35 THR N N 15 110.898 0.05 . 1 . . . . . . . . 6091 1 197 . 1 1 36 36 SER CA C 13 58.540 0.05 . 1 . . . . . . . . 6091 1 198 . 1 1 36 36 SER H H 1 8.527 0.02 . 1 . . . . . . . . 6091 1 199 . 1 1 36 36 SER N N 15 113.072 0.05 . 1 . . . . . . . . 6091 1 200 . 1 1 37 37 VAL CA C 13 62.476 0.05 . 1 . . . . . . . . 6091 1 201 . 1 1 37 37 VAL HA H 1 4.106 0.02 . 1 . . . . . . . . 6091 1 202 . 1 1 37 37 VAL HB H 1 2.223 0.02 . 1 . . . . . . . . 6091 1 203 . 1 1 37 37 VAL HG21 H 1 1.082 0.02 . 1 . . . . . . . . 6091 1 204 . 1 1 37 37 VAL HG22 H 1 1.082 0.02 . 1 . . . . . . . . 6091 1 205 . 1 1 37 37 VAL HG23 H 1 1.082 0.02 . 1 . . . . . . . . 6091 1 206 . 1 1 37 37 VAL H H 1 7.629 0.02 . 1 . . . . . . . . 6091 1 207 . 1 1 37 37 VAL N N 15 118.418 0.05 . 1 . . . . . . . . 6091 1 208 . 1 1 38 38 ARG CA C 13 58.537 0.05 . 1 . . . . . . . . 6091 1 209 . 1 1 38 38 ARG HB2 H 1 1.672 0.02 . 1 . . . . . . . . 6091 1 210 . 1 1 38 38 ARG HB3 H 1 1.672 0.02 . 1 . . . . . . . . 6091 1 211 . 1 1 38 38 ARG H H 1 8.593 0.02 . 1 . . . . . . . . 6091 1 212 . 1 1 38 38 ARG N N 15 125.624 0.05 . 1 . . . . . . . . 6091 1 213 . 1 1 39 39 HIS CA C 13 57.323 0.05 . 1 . . . . . . . . 6091 1 214 . 1 1 39 39 HIS HA H 1 4.614 0.02 . 1 . . . . . . . . 6091 1 215 . 1 1 40 40 GLY CA C 13 47.209 0.05 . 1 . . . . . . . . 6091 1 216 . 1 1 40 40 GLY HA2 H 1 3.932 0.02 . 2 . . . . . . . . 6091 1 217 . 1 1 40 40 GLY HA3 H 1 3.742 0.02 . 2 . . . . . . . . 6091 1 218 . 1 1 40 40 GLY H H 1 8.577 0.02 . 1 . . . . . . . . 6091 1 219 . 1 1 40 40 GLY N N 15 109.217 0.05 . 1 . . . . . . . . 6091 1 220 . 1 1 41 41 GLY CA C 13 44.974 0.05 . 1 . . . . . . . . 6091 1 221 . 1 1 41 41 GLY HA2 H 1 3.977 0.02 . 2 . . . . . . . . 6091 1 222 . 1 1 41 41 GLY HA3 H 1 3.293 0.02 . 2 . . . . . . . . 6091 1 223 . 1 1 41 41 GLY H H 1 7.769 0.02 . 1 . . . . . . . . 6091 1 224 . 1 1 41 41 GLY N N 15 104.738 0.05 . 1 . . . . . . . . 6091 1 225 . 1 1 42 42 ILE CA C 13 57.387 0.05 . 1 . . . . . . . . 6091 1 226 . 1 1 42 42 ILE HB H 1 2.151 0.02 . 1 . . . . . . . . 6091 1 227 . 1 1 42 42 ILE HG12 H 1 1.778 0.02 . 2 . . . . . . . . 6091 1 228 . 1 1 42 42 ILE HG13 H 1 1.104 0.02 . 2 . . . . . . . . 6091 1 229 . 1 1 42 42 ILE HG21 H 1 0.578 0.02 . 1 . . . . . . . . 6091 1 230 . 1 1 42 42 ILE HG22 H 1 0.578 0.02 . 1 . . . . . . . . 6091 1 231 . 1 1 42 42 ILE HG23 H 1 0.578 0.02 . 1 . . . . . . . . 6091 1 232 . 1 1 42 42 ILE H H 1 8.394 0.02 . 1 . . . . . . . . 6091 1 233 . 1 1 42 42 ILE N N 15 118.844 0.05 . 1 . . . . . . . . 6091 1 234 . 1 1 43 43 TYR CA C 13 56.369 0.05 . 1 . . . . . . . . 6091 1 235 . 1 1 43 43 TYR HA H 1 5.339 0.02 . 1 . . . . . . . . 6091 1 236 . 1 1 43 43 TYR HB2 H 1 2.720 0.02 . 2 . . . . . . . . 6091 1 237 . 1 1 43 43 TYR HB3 H 1 2.513 0.02 . 2 . . . . . . . . 6091 1 238 . 1 1 43 43 TYR HD1 H 1 7.078 0.02 . 1 . . . . . . . . 6091 1 239 . 1 1 43 43 TYR HD2 H 1 7.078 0.02 . 1 . . . . . . . . 6091 1 240 . 1 1 43 43 TYR HE1 H 1 6.898 0.02 . 1 . . . . . . . . 6091 1 241 . 1 1 43 43 TYR HE2 H 1 6.898 0.02 . 1 . . . . . . . . 6091 1 242 . 1 1 43 43 TYR H H 1 9.142 0.02 . 1 . . . . . . . . 6091 1 243 . 1 1 43 43 TYR N N 15 122.904 0.05 . 1 . . . . . . . . 6091 1 244 . 1 1 44 44 VAL CA C 13 64.246 0.05 . 1 . . . . . . . . 6091 1 245 . 1 1 44 44 VAL HA H 1 3.959 0.02 . 1 . . . . . . . . 6091 1 246 . 1 1 44 44 VAL HB H 1 2.345 0.02 . 1 . . . . . . . . 6091 1 247 . 1 1 44 44 VAL HG11 H 1 0.747 0.02 . 1 . . . . . . . . 6091 1 248 . 1 1 44 44 VAL HG12 H 1 0.747 0.02 . 1 . . . . . . . . 6091 1 249 . 1 1 44 44 VAL HG13 H 1 0.747 0.02 . 1 . . . . . . . . 6091 1 250 . 1 1 44 44 VAL H H 1 9.262 0.02 . 1 . . . . . . . . 6091 1 251 . 1 1 44 44 VAL N N 15 120.763 0.05 . 1 . . . . . . . . 6091 1 252 . 1 1 45 45 LYS CA C 13 56.856 0.05 . 1 . . . . . . . . 6091 1 253 . 1 1 45 45 LYS HA H 1 4.464 0.02 . 1 . . . . . . . . 6091 1 254 . 1 1 45 45 LYS HG2 H 1 0.722 0.02 . 1 . . . . . . . . 6091 1 255 . 1 1 45 45 LYS H H 1 9.577 0.02 . 1 . . . . . . . . 6091 1 256 . 1 1 45 45 LYS N N 15 134.725 0.05 . 1 . . . . . . . . 6091 1 257 . 1 1 46 46 ALA CA C 13 51.767 0.05 . 1 . . . . . . . . 6091 1 258 . 1 1 46 46 ALA HA H 1 4.551 0.02 . 1 . . . . . . . . 6091 1 259 . 1 1 46 46 ALA HB1 H 1 1.361 0.02 . 1 . . . . . . . . 6091 1 260 . 1 1 46 46 ALA HB2 H 1 1.361 0.02 . 1 . . . . . . . . 6091 1 261 . 1 1 46 46 ALA HB3 H 1 1.361 0.02 . 1 . . . . . . . . 6091 1 262 . 1 1 46 46 ALA H H 1 7.666 0.02 . 1 . . . . . . . . 6091 1 263 . 1 1 46 46 ALA N N 15 116.792 0.05 . 1 . . . . . . . . 6091 1 264 . 1 1 47 47 ILE CA C 13 58.537 0.05 . 1 . . . . . . . . 6091 1 265 . 1 1 47 47 ILE HA H 1 4.368 0.02 . 1 . . . . . . . . 6091 1 266 . 1 1 47 47 ILE HB H 1 2.079 0.02 . 1 . . . . . . . . 6091 1 267 . 1 1 47 47 ILE HD11 H 1 0.555 0.02 . 1 . . . . . . . . 6091 1 268 . 1 1 47 47 ILE HD12 H 1 0.555 0.02 . 1 . . . . . . . . 6091 1 269 . 1 1 47 47 ILE HD13 H 1 0.555 0.02 . 1 . . . . . . . . 6091 1 270 . 1 1 47 47 ILE HG12 H 1 1.384 0.02 . 2 . . . . . . . . 6091 1 271 . 1 1 47 47 ILE HG13 H 1 1.319 0.02 . 2 . . . . . . . . 6091 1 272 . 1 1 47 47 ILE HG21 H 1 0.842 0.02 . 1 . . . . . . . . 6091 1 273 . 1 1 47 47 ILE HG22 H 1 0.842 0.02 . 1 . . . . . . . . 6091 1 274 . 1 1 47 47 ILE HG23 H 1 0.842 0.02 . 1 . . . . . . . . 6091 1 275 . 1 1 47 47 ILE H H 1 8.728 0.02 . 1 . . . . . . . . 6091 1 276 . 1 1 47 47 ILE N N 15 121.411 0.05 . 1 . . . . . . . . 6091 1 277 . 1 1 48 48 ILE CA C 13 59.201 0.05 . 1 . . . . . . . . 6091 1 278 . 1 1 48 48 ILE HB H 1 1.624 0.02 . 1 . . . . . . . . 6091 1 279 . 1 1 48 48 ILE HD11 H 1 0.805 0.02 . 1 . . . . . . . . 6091 1 280 . 1 1 48 48 ILE HD12 H 1 0.805 0.02 . 1 . . . . . . . . 6091 1 281 . 1 1 48 48 ILE HD13 H 1 0.805 0.02 . 1 . . . . . . . . 6091 1 282 . 1 1 48 48 ILE HG12 H 1 1.389 0.02 . 2 . . . . . . . . 6091 1 283 . 1 1 48 48 ILE HG13 H 1 1.135 0.02 . 2 . . . . . . . . 6091 1 284 . 1 1 48 48 ILE H H 1 7.824 0.02 . 1 . . . . . . . . 6091 1 285 . 1 1 48 48 ILE N N 15 129.818 0.05 . 1 . . . . . . . . 6091 1 286 . 1 1 49 49 PRO CA C 13 64.459 0.05 . 1 . . . . . . . . 6091 1 287 . 1 1 49 49 PRO HA H 1 4.549 0.02 . 1 . . . . . . . . 6091 1 288 . 1 1 49 49 PRO HB2 H 1 2.436 0.02 . 2 . . . . . . . . 6091 1 289 . 1 1 49 49 PRO HB3 H 1 1.899 0.02 . 2 . . . . . . . . 6091 1 290 . 1 1 50 50 LYS CA C 13 58.272 0.05 . 1 . . . . . . . . 6091 1 291 . 1 1 50 50 LYS HA H 1 3.907 0.02 . 1 . . . . . . . . 6091 1 292 . 1 1 50 50 LYS HB3 H 1 2.161 0.02 . 2 . . . . . . . . 6091 1 293 . 1 1 50 50 LYS HG2 H 1 1.426 0.02 . 1 . . . . . . . . 6091 1 294 . 1 1 50 50 LYS HG3 H 1 1.426 0.02 . 1 . . . . . . . . 6091 1 295 . 1 1 50 50 LYS H H 1 9.379 0.02 . 1 . . . . . . . . 6091 1 296 . 1 1 50 50 LYS N N 15 117.491 0.05 . 1 . . . . . . . . 6091 1 297 . 1 1 51 51 GLY CA C 13 45.203 0.05 . 1 . . . . . . . . 6091 1 298 . 1 1 51 51 GLY HA2 H 1 4.297 0.02 . 2 . . . . . . . . 6091 1 299 . 1 1 51 51 GLY HA3 H 1 3.914 0.02 . 2 . . . . . . . . 6091 1 300 . 1 1 51 51 GLY H H 1 7.774 0.02 . 1 . . . . . . . . 6091 1 301 . 1 1 51 51 GLY N N 15 106.176 0.05 . 1 . . . . . . . . 6091 1 302 . 1 1 52 52 ALA CA C 13 55.669 0.05 . 1 . . . . . . . . 6091 1 303 . 1 1 52 52 ALA HA H 1 4.090 0.02 . 1 . . . . . . . . 6091 1 304 . 1 1 52 52 ALA HB1 H 1 1.676 0.02 . 1 . . . . . . . . 6091 1 305 . 1 1 52 52 ALA HB2 H 1 1.676 0.02 . 1 . . . . . . . . 6091 1 306 . 1 1 52 52 ALA HB3 H 1 1.676 0.02 . 1 . . . . . . . . 6091 1 307 . 1 1 52 52 ALA H H 1 8.908 0.02 . 1 . . . . . . . . 6091 1 308 . 1 1 52 52 ALA N N 15 121.679 0.05 . 1 . . . . . . . . 6091 1 309 . 1 1 53 53 ALA CA C 13 55.389 0.05 . 1 . . . . . . . . 6091 1 310 . 1 1 53 53 ALA HA H 1 4.098 0.02 . 1 . . . . . . . . 6091 1 311 . 1 1 53 53 ALA HB1 H 1 1.315 0.02 . 1 . . . . . . . . 6091 1 312 . 1 1 53 53 ALA HB2 H 1 1.315 0.02 . 1 . . . . . . . . 6091 1 313 . 1 1 53 53 ALA HB3 H 1 1.315 0.02 . 1 . . . . . . . . 6091 1 314 . 1 1 53 53 ALA H H 1 8.120 0.02 . 1 . . . . . . . . 6091 1 315 . 1 1 53 53 ALA N N 15 119.592 0.05 . 1 . . . . . . . . 6091 1 316 . 1 1 54 54 GLU CA C 13 60.174 0.05 . 1 . . . . . . . . 6091 1 317 . 1 1 54 54 GLU HA H 1 3.830 0.02 . 1 . . . . . . . . 6091 1 318 . 1 1 54 54 GLU HB2 H 1 2.138 0.02 . 1 . . . . . . . . 6091 1 319 . 1 1 54 54 GLU HB3 H 1 2.138 0.02 . 1 . . . . . . . . 6091 1 320 . 1 1 54 54 GLU H H 1 9.440 0.02 . 1 . . . . . . . . 6091 1 321 . 1 1 54 54 GLU N N 15 124.478 0.05 . 1 . . . . . . . . 6091 1 322 . 1 1 55 55 SER CA C 13 61.546 0.05 . 1 . . . . . . . . 6091 1 323 . 1 1 55 55 SER HA H 1 4.213 0.02 . 1 . . . . . . . . 6091 1 324 . 1 1 55 55 SER HB2 H 1 4.090 0.02 . 2 . . . . . . . . 6091 1 325 . 1 1 55 55 SER HB3 H 1 3.998 0.02 . 2 . . . . . . . . 6091 1 326 . 1 1 55 55 SER H H 1 7.959 0.02 . 1 . . . . . . . . 6091 1 327 . 1 1 55 55 SER N N 15 113.416 0.05 . 1 . . . . . . . . 6091 1 328 . 1 1 56 56 ASP CA C 13 57.730 0.05 . 1 . . . . . . . . 6091 1 329 . 1 1 56 56 ASP HA H 1 4.455 0.02 . 1 . . . . . . . . 6091 1 330 . 1 1 56 56 ASP HB2 H 1 2.743 0.02 . 2 . . . . . . . . 6091 1 331 . 1 1 56 56 ASP HB3 H 1 2.620 0.02 . 2 . . . . . . . . 6091 1 332 . 1 1 56 56 ASP H H 1 7.747 0.02 . 1 . . . . . . . . 6091 1 333 . 1 1 56 56 ASP N N 15 120.270 0.05 . 1 . . . . . . . . 6091 1 334 . 1 1 57 57 GLY CA C 13 46.678 0.05 . 1 . . . . . . . . 6091 1 335 . 1 1 57 57 GLY HA2 H 1 4.137 0.02 . 2 . . . . . . . . 6091 1 336 . 1 1 57 57 GLY HA3 H 1 3.937 0.02 . 2 . . . . . . . . 6091 1 337 . 1 1 57 57 GLY H H 1 7.505 0.02 . 1 . . . . . . . . 6091 1 338 . 1 1 57 57 GLY N N 15 102.745 0.05 . 1 . . . . . . . . 6091 1 339 . 1 1 58 58 ARG CA C 13 58.354 0.05 . 1 . . . . . . . . 6091 1 340 . 1 1 58 58 ARG HA H 1 4.320 0.02 . 1 . . . . . . . . 6091 1 341 . 1 1 58 58 ARG HB2 H 1 2.095 0.02 . 2 . . . . . . . . 6091 1 342 . 1 1 58 58 ARG HD2 H 1 3.276 0.02 . 2 . . . . . . . . 6091 1 343 . 1 1 58 58 ARG HD3 H 1 3.115 0.02 . 2 . . . . . . . . 6091 1 344 . 1 1 58 58 ARG HE H 1 8.770 0.02 . 1 . . . . . . . . 6091 1 345 . 1 1 58 58 ARG HG2 H 1 1.675 0.02 . 1 . . . . . . . . 6091 1 346 . 1 1 58 58 ARG HG3 H 1 1.675 0.02 . 1 . . . . . . . . 6091 1 347 . 1 1 58 58 ARG H H 1 8.049 0.02 . 1 . . . . . . . . 6091 1 348 . 1 1 58 58 ARG N N 15 117.733 0.05 . 1 . . . . . . . . 6091 1 349 . 1 1 58 58 ARG NE N 15 123.177 0.05 . 1 . . . . . . . . 6091 1 350 . 1 1 59 59 ILE CA C 13 61.900 0.05 . 1 . . . . . . . . 6091 1 351 . 1 1 59 59 ILE HA H 1 4.252 0.02 . 1 . . . . . . . . 6091 1 352 . 1 1 59 59 ILE HB H 1 1.484 0.02 . 1 . . . . . . . . 6091 1 353 . 1 1 59 59 ILE HD11 H 1 0.775 0.02 . 1 . . . . . . . . 6091 1 354 . 1 1 59 59 ILE HD12 H 1 0.775 0.02 . 1 . . . . . . . . 6091 1 355 . 1 1 59 59 ILE HD13 H 1 0.775 0.02 . 1 . . . . . . . . 6091 1 356 . 1 1 59 59 ILE HG12 H 1 1.822 0.02 . 2 . . . . . . . . 6091 1 357 . 1 1 59 59 ILE HG21 H 1 0.889 0.02 . 1 . . . . . . . . 6091 1 358 . 1 1 59 59 ILE HG22 H 1 0.889 0.02 . 1 . . . . . . . . 6091 1 359 . 1 1 59 59 ILE HG23 H 1 0.889 0.02 . 1 . . . . . . . . 6091 1 360 . 1 1 59 59 ILE H H 1 8.392 0.02 . 1 . . . . . . . . 6091 1 361 . 1 1 59 59 ILE N N 15 120.104 0.05 . 1 . . . . . . . . 6091 1 362 . 1 1 60 60 HIS CA C 13 55.086 0.05 . 1 . . . . . . . . 6091 1 363 . 1 1 60 60 HIS HB2 H 1 3.340 0.02 . 2 . . . . . . . . 6091 1 364 . 1 1 60 60 HIS HB3 H 1 3.049 0.02 . 2 . . . . . . . . 6091 1 365 . 1 1 60 60 HIS H H 1 9.200 0.02 . 1 . . . . . . . . 6091 1 366 . 1 1 60 60 HIS N N 15 123.918 0.05 . 1 . . . . . . . . 6091 1 367 . 1 1 61 61 LYS CA C 13 58.670 0.05 . 1 . . . . . . . . 6091 1 368 . 1 1 61 61 LYS HA H 1 3.692 0.02 . 1 . . . . . . . . 6091 1 369 . 1 1 61 61 LYS HB2 H 1 1.717 0.02 . 1 . . . . . . . . 6091 1 370 . 1 1 61 61 LYS HB3 H 1 1.717 0.02 . 1 . . . . . . . . 6091 1 371 . 1 1 61 61 LYS HG2 H 1 1.532 0.02 . 2 . . . . . . . . 6091 1 372 . 1 1 61 61 LYS HG3 H 1 1.364 0.02 . 2 . . . . . . . . 6091 1 373 . 1 1 61 61 LYS H H 1 8.700 0.02 . 1 . . . . . . . . 6091 1 374 . 1 1 61 61 LYS N N 15 120.820 0.05 . 1 . . . . . . . . 6091 1 375 . 1 1 62 62 GLY CA C 13 45.234 0.05 . 1 . . . . . . . . 6091 1 376 . 1 1 62 62 GLY HA2 H 1 4.655 0.02 . 2 . . . . . . . . 6091 1 377 . 1 1 62 62 GLY HA3 H 1 3.701 0.02 . 2 . . . . . . . . 6091 1 378 . 1 1 62 62 GLY H H 1 9.296 0.02 . 1 . . . . . . . . 6091 1 379 . 1 1 62 62 GLY N N 15 114.508 0.05 . 1 . . . . . . . . 6091 1 380 . 1 1 63 63 ASP CA C 13 56.236 0.05 . 1 . . . . . . . . 6091 1 381 . 1 1 63 63 ASP HA H 1 4.931 0.02 . 1 . . . . . . . . 6091 1 382 . 1 1 63 63 ASP HB2 H 1 2.759 0.02 . 1 . . . . . . . . 6091 1 383 . 1 1 63 63 ASP HB3 H 1 2.759 0.02 . 1 . . . . . . . . 6091 1 384 . 1 1 63 63 ASP H H 1 8.053 0.02 . 1 . . . . . . . . 6091 1 385 . 1 1 63 63 ASP N N 15 121.722 0.05 . 1 . . . . . . . . 6091 1 386 . 1 1 64 64 ARG CA C 13 54.820 0.05 . 1 . . . . . . . . 6091 1 387 . 1 1 64 64 ARG HB2 H 1 1.793 0.02 . 1 . . . . . . . . 6091 1 388 . 1 1 64 64 ARG HB3 H 1 1.793 0.02 . 1 . . . . . . . . 6091 1 389 . 1 1 64 64 ARG HD2 H 1 3.056 0.02 . 2 . . . . . . . . 6091 1 390 . 1 1 64 64 ARG HD3 H 1 2.858 0.02 . 2 . . . . . . . . 6091 1 391 . 1 1 64 64 ARG HE H 1 7.546 0.02 . 1 . . . . . . . . 6091 1 392 . 1 1 64 64 ARG HG2 H 1 0.982 0.02 . 2 . . . . . . . . 6091 1 393 . 1 1 64 64 ARG H H 1 9.046 0.02 . 1 . . . . . . . . 6091 1 394 . 1 1 64 64 ARG N N 15 122.810 0.05 . 1 . . . . . . . . 6091 1 395 . 1 1 64 64 ARG NE N 15 121.318 0.05 . 1 . . . . . . . . 6091 1 396 . 1 1 65 65 VAL CA C 13 62.645 0.05 . 1 . . . . . . . . 6091 1 397 . 1 1 65 65 VAL HA H 1 3.921 0.02 . 1 . . . . . . . . 6091 1 398 . 1 1 65 65 VAL HB H 1 1.793 0.02 . 1 . . . . . . . . 6091 1 399 . 1 1 65 65 VAL HG11 H 1 0.691 0.02 . 1 . . . . . . . . 6091 1 400 . 1 1 65 65 VAL HG12 H 1 0.691 0.02 . 1 . . . . . . . . 6091 1 401 . 1 1 65 65 VAL HG13 H 1 0.691 0.02 . 1 . . . . . . . . 6091 1 402 . 1 1 65 65 VAL HG21 H 1 0.599 0.02 . 1 . . . . . . . . 6091 1 403 . 1 1 65 65 VAL HG22 H 1 0.599 0.02 . 1 . . . . . . . . 6091 1 404 . 1 1 65 65 VAL HG23 H 1 0.599 0.02 . 1 . . . . . . . . 6091 1 405 . 1 1 65 65 VAL H H 1 9.013 0.02 . 1 . . . . . . . . 6091 1 406 . 1 1 65 65 VAL N N 15 126.413 0.05 . 1 . . . . . . . . 6091 1 407 . 1 1 66 66 LEU CA C 13 56.280 0.05 . 1 . . . . . . . . 6091 1 408 . 1 1 66 66 LEU HA H 1 4.443 0.02 . 1 . . . . . . . . 6091 1 409 . 1 1 66 66 LEU HB2 H 1 1.441 0.02 . 1 . . . . . . . . 6091 1 410 . 1 1 66 66 LEU HB3 H 1 1.441 0.02 . 1 . . . . . . . . 6091 1 411 . 1 1 66 66 LEU H H 1 9.238 0.02 . 1 . . . . . . . . 6091 1 412 . 1 1 66 66 LEU N N 15 127.017 0.05 . 1 . . . . . . . . 6091 1 413 . 1 1 67 67 ALA CA C 13 52.475 0.05 . 1 . . . . . . . . 6091 1 414 . 1 1 67 67 ALA HA H 1 5.053 0.02 . 1 . . . . . . . . 6091 1 415 . 1 1 67 67 ALA HB1 H 1 1.136 0.02 . 1 . . . . . . . . 6091 1 416 . 1 1 67 67 ALA HB2 H 1 1.136 0.02 . 1 . . . . . . . . 6091 1 417 . 1 1 67 67 ALA HB3 H 1 1.136 0.02 . 1 . . . . . . . . 6091 1 418 . 1 1 67 67 ALA H H 1 7.848 0.02 . 1 . . . . . . . . 6091 1 419 . 1 1 67 67 ALA N N 15 118.890 0.05 . 1 . . . . . . . . 6091 1 420 . 1 1 68 68 VAL CA C 13 60.484 0.05 . 1 . . . . . . . . 6091 1 421 . 1 1 68 68 VAL HA H 1 4.555 0.02 . 1 . . . . . . . . 6091 1 422 . 1 1 68 68 VAL HB H 1 1.778 0.02 . 1 . . . . . . . . 6091 1 423 . 1 1 68 68 VAL HG11 H 1 0.739 0.02 . 1 . . . . . . . . 6091 1 424 . 1 1 68 68 VAL HG12 H 1 0.739 0.02 . 1 . . . . . . . . 6091 1 425 . 1 1 68 68 VAL HG13 H 1 0.739 0.02 . 1 . . . . . . . . 6091 1 426 . 1 1 68 68 VAL H H 1 8.445 0.02 . 1 . . . . . . . . 6091 1 427 . 1 1 68 68 VAL N N 15 119.903 0.05 . 1 . . . . . . . . 6091 1 428 . 1 1 69 69 ASN CA C 13 54.538 0.05 . 1 . . . . . . . . 6091 1 429 . 1 1 69 69 ASN HA H 1 4.484 0.02 . 1 . . . . . . . . 6091 1 430 . 1 1 69 69 ASN HB2 H 1 3.137 0.02 . 1 . . . . . . . . 6091 1 431 . 1 1 69 69 ASN HB3 H 1 3.137 0.02 . 1 . . . . . . . . 6091 1 432 . 1 1 69 69 ASN HD21 H 1 7.916 0.02 . 2 . . . . . . . . 6091 1 433 . 1 1 69 69 ASN HD22 H 1 7.354 0.02 . 2 . . . . . . . . 6091 1 434 . 1 1 69 69 ASN H H 1 11.063 0.02 . 1 . . . . . . . . 6091 1 435 . 1 1 69 69 ASN N N 15 128.831 0.05 . 1 . . . . . . . . 6091 1 436 . 1 1 69 69 ASN ND2 N 15 113.016 0.05 . 1 . . . . . . . . 6091 1 437 . 1 1 70 70 GLY CA C 13 45.487 0.05 . 1 . . . . . . . . 6091 1 438 . 1 1 70 70 GLY HA2 H 1 4.121 0.02 . 2 . . . . . . . . 6091 1 439 . 1 1 70 70 GLY HA3 H 1 3.547 0.02 . 2 . . . . . . . . 6091 1 440 . 1 1 70 70 GLY H H 1 9.079 0.02 . 1 . . . . . . . . 6091 1 441 . 1 1 70 70 GLY N N 15 103.217 0.05 . 1 . . . . . . . . 6091 1 442 . 1 1 71 71 VAL CA C 13 62.476 0.05 . 1 . . . . . . . . 6091 1 443 . 1 1 71 71 VAL HA H 1 4.036 0.02 . 1 . . . . . . . . 6091 1 444 . 1 1 71 71 VAL HB H 1 2.266 0.02 . 1 . . . . . . . . 6091 1 445 . 1 1 71 71 VAL HG11 H 1 0.959 0.02 . 1 . . . . . . . . 6091 1 446 . 1 1 71 71 VAL HG12 H 1 0.959 0.02 . 1 . . . . . . . . 6091 1 447 . 1 1 71 71 VAL HG13 H 1 0.959 0.02 . 1 . . . . . . . . 6091 1 448 . 1 1 71 71 VAL HG21 H 1 0.959 0.02 . 1 . . . . . . . . 6091 1 449 . 1 1 71 71 VAL HG22 H 1 0.959 0.02 . 1 . . . . . . . . 6091 1 450 . 1 1 71 71 VAL HG23 H 1 0.959 0.02 . 1 . . . . . . . . 6091 1 451 . 1 1 71 71 VAL H H 1 8.123 0.02 . 1 . . . . . . . . 6091 1 452 . 1 1 71 71 VAL N N 15 123.814 0.05 . 1 . . . . . . . . 6091 1 453 . 1 1 72 72 SER CA C 13 58.654 0.05 . 1 . . . . . . . . 6091 1 454 . 1 1 72 72 SER HA H 1 4.397 0.02 . 1 . . . . . . . . 6091 1 455 . 1 1 72 72 SER HB2 H 1 4.087 0.02 . 2 . . . . . . . . 6091 1 456 . 1 1 72 72 SER HB3 H 1 3.878 0.02 . 2 . . . . . . . . 6091 1 457 . 1 1 72 72 SER H H 1 8.717 0.02 . 1 . . . . . . . . 6091 1 458 . 1 1 72 72 SER N N 15 121.178 0.05 . 1 . . . . . . . . 6091 1 459 . 1 1 73 73 LEU CA C 13 54.293 0.05 . 1 . . . . . . . . 6091 1 460 . 1 1 73 73 LEU HB2 H 1 1.671 0.02 . 2 . . . . . . . . 6091 1 461 . 1 1 73 73 LEU HB3 H 1 1.502 0.02 . 2 . . . . . . . . 6091 1 462 . 1 1 73 73 LEU HG H 1 0.744 0.02 . 1 . . . . . . . . 6091 1 463 . 1 1 73 73 LEU H H 1 8.211 0.02 . 1 . . . . . . . . 6091 1 464 . 1 1 73 73 LEU N N 15 124.934 0.05 . 1 . . . . . . . . 6091 1 465 . 1 1 74 74 GLU CA C 13 58.758 0.05 . 1 . . . . . . . . 6091 1 466 . 1 1 74 74 GLU HA H 1 4.075 0.02 . 1 . . . . . . . . 6091 1 467 . 1 1 74 74 GLU HB2 H 1 1.946 0.02 . 1 . . . . . . . . 6091 1 468 . 1 1 74 74 GLU HB3 H 1 1.946 0.02 . 1 . . . . . . . . 6091 1 469 . 1 1 74 74 GLU HG2 H 1 2.221 0.02 . 1 . . . . . . . . 6091 1 470 . 1 1 74 74 GLU HG3 H 1 2.221 0.02 . 1 . . . . . . . . 6091 1 471 . 1 1 74 74 GLU H H 1 8.315 0.02 . 1 . . . . . . . . 6091 1 472 . 1 1 74 74 GLU N N 15 123.024 0.05 . 1 . . . . . . . . 6091 1 473 . 1 1 75 75 GLY CA C 13 45.704 0.05 . 1 . . . . . . . . 6091 1 474 . 1 1 75 75 GLY HA2 H 1 4.228 0.02 . 2 . . . . . . . . 6091 1 475 . 1 1 75 75 GLY HA3 H 1 3.677 0.02 . 2 . . . . . . . . 6091 1 476 . 1 1 75 75 GLY H H 1 9.112 0.02 . 1 . . . . . . . . 6091 1 477 . 1 1 75 75 GLY N N 15 115.570 0.05 . 1 . . . . . . . . 6091 1 478 . 1 1 76 76 ALA CA C 13 52.943 0.05 . 1 . . . . . . . . 6091 1 479 . 1 1 76 76 ALA HA H 1 4.526 0.02 . 1 . . . . . . . . 6091 1 480 . 1 1 76 76 ALA HB1 H 1 1.460 0.02 . 1 . . . . . . . . 6091 1 481 . 1 1 76 76 ALA HB2 H 1 1.460 0.02 . 1 . . . . . . . . 6091 1 482 . 1 1 76 76 ALA HB3 H 1 1.460 0.02 . 1 . . . . . . . . 6091 1 483 . 1 1 76 76 ALA H H 1 7.945 0.02 . 1 . . . . . . . . 6091 1 484 . 1 1 76 76 ALA N N 15 122.249 0.05 . 1 . . . . . . . . 6091 1 485 . 1 1 77 77 THR CA C 13 61.534 0.05 . 1 . . . . . . . . 6091 1 486 . 1 1 77 77 THR HB H 1 4.680 0.02 . 1 . . . . . . . . 6091 1 487 . 1 1 77 77 THR HG21 H 1 1.392 0.02 . 1 . . . . . . . . 6091 1 488 . 1 1 77 77 THR HG22 H 1 1.392 0.02 . 1 . . . . . . . . 6091 1 489 . 1 1 77 77 THR HG23 H 1 1.392 0.02 . 1 . . . . . . . . 6091 1 490 . 1 1 77 77 THR H H 1 8.349 0.02 . 1 . . . . . . . . 6091 1 491 . 1 1 77 77 THR N N 15 112.333 0.05 . 1 . . . . . . . . 6091 1 492 . 1 1 78 78 HIS CA C 13 62.424 0.05 . 1 . . . . . . . . 6091 1 493 . 1 1 78 78 HIS HA H 1 3.989 0.02 . 1 . . . . . . . . 6091 1 494 . 1 1 78 78 HIS HB2 H 1 3.547 0.02 . 2 . . . . . . . . 6091 1 495 . 1 1 78 78 HIS HB3 H 1 3.284 0.02 . 2 . . . . . . . . 6091 1 496 . 1 1 78 78 HIS H H 1 9.249 0.02 . 1 . . . . . . . . 6091 1 497 . 1 1 78 78 HIS N N 15 121.209 0.05 . 1 . . . . . . . . 6091 1 498 . 1 1 79 79 LYS CA C 13 59.931 0.05 . 1 . . . . . . . . 6091 1 499 . 1 1 79 79 LYS HA H 1 3.950 0.02 . 1 . . . . . . . . 6091 1 500 . 1 1 79 79 LYS HB2 H 1 2.012 0.02 . 2 . . . . . . . . 6091 1 501 . 1 1 79 79 LYS HB3 H 1 1.753 0.02 . 2 . . . . . . . . 6091 1 502 . 1 1 79 79 LYS H H 1 8.758 0.02 . 1 . . . . . . . . 6091 1 503 . 1 1 79 79 LYS N N 15 115.820 0.05 . 1 . . . . . . . . 6091 1 504 . 1 1 80 80 GLN CA C 13 58.692 0.05 . 1 . . . . . . . . 6091 1 505 . 1 1 80 80 GLN HA H 1 4.069 0.02 . 1 . . . . . . . . 6091 1 506 . 1 1 80 80 GLN HB2 H 1 2.279 0.02 . 2 . . . . . . . . 6091 1 507 . 1 1 80 80 GLN HB3 H 1 2.032 0.02 . 2 . . . . . . . . 6091 1 508 . 1 1 80 80 GLN HE21 H 1 7.518 0.02 . 2 . . . . . . . . 6091 1 509 . 1 1 80 80 GLN HE22 H 1 6.856 0.02 . 2 . . . . . . . . 6091 1 510 . 1 1 80 80 GLN HG2 H 1 2.434 0.02 . 1 . . . . . . . . 6091 1 511 . 1 1 80 80 GLN HG3 H 1 2.434 0.02 . 1 . . . . . . . . 6091 1 512 . 1 1 80 80 GLN H H 1 7.647 0.02 . 1 . . . . . . . . 6091 1 513 . 1 1 80 80 GLN N N 15 117.367 0.05 . 1 . . . . . . . . 6091 1 514 . 1 1 80 80 GLN NE2 N 15 111.039 0.05 . 1 . . . . . . . . 6091 1 515 . 1 1 81 81 ALA CA C 13 55.705 0.05 . 1 . . . . . . . . 6091 1 516 . 1 1 81 81 ALA HA H 1 3.876 0.02 . 1 . . . . . . . . 6091 1 517 . 1 1 81 81 ALA HB1 H 1 1.348 0.02 . 1 . . . . . . . . 6091 1 518 . 1 1 81 81 ALA HB2 H 1 1.348 0.02 . 1 . . . . . . . . 6091 1 519 . 1 1 81 81 ALA HB3 H 1 1.348 0.02 . 1 . . . . . . . . 6091 1 520 . 1 1 81 81 ALA H H 1 8.576 0.02 . 1 . . . . . . . . 6091 1 521 . 1 1 81 81 ALA N N 15 123.096 0.05 . 1 . . . . . . . . 6091 1 522 . 1 1 82 82 VAL CA C 13 67.598 0.05 . 1 . . . . . . . . 6091 1 523 . 1 1 82 82 VAL HA H 1 3.248 0.02 . 1 . . . . . . . . 6091 1 524 . 1 1 82 82 VAL HB H 1 2.069 0.02 . 1 . . . . . . . . 6091 1 525 . 1 1 82 82 VAL HG11 H 1 0.584 0.02 . 1 . . . . . . . . 6091 1 526 . 1 1 82 82 VAL HG12 H 1 0.584 0.02 . 1 . . . . . . . . 6091 1 527 . 1 1 82 82 VAL HG13 H 1 0.584 0.02 . 1 . . . . . . . . 6091 1 528 . 1 1 82 82 VAL HG21 H 1 0.828 0.02 . 1 . . . . . . . . 6091 1 529 . 1 1 82 82 VAL HG22 H 1 0.828 0.02 . 1 . . . . . . . . 6091 1 530 . 1 1 82 82 VAL HG23 H 1 0.828 0.02 . 1 . . . . . . . . 6091 1 531 . 1 1 82 82 VAL H H 1 8.336 0.02 . 1 . . . . . . . . 6091 1 532 . 1 1 82 82 VAL N N 15 117.946 0.05 . 1 . . . . . . . . 6091 1 533 . 1 1 83 83 GLU CA C 13 60.082 0.05 . 1 . . . . . . . . 6091 1 534 . 1 1 83 83 GLU HA H 1 3.969 0.02 . 1 . . . . . . . . 6091 1 535 . 1 1 83 83 GLU HB2 H 1 2.100 0.02 . 1 . . . . . . . . 6091 1 536 . 1 1 83 83 GLU HB3 H 1 2.100 0.02 . 1 . . . . . . . . 6091 1 537 . 1 1 83 83 GLU HG2 H 1 2.398 0.02 . 1 . . . . . . . . 6091 1 538 . 1 1 83 83 GLU HG3 H 1 2.398 0.02 . 1 . . . . . . . . 6091 1 539 . 1 1 83 83 GLU H H 1 8.392 0.02 . 1 . . . . . . . . 6091 1 540 . 1 1 83 83 GLU N N 15 119.154 0.05 . 1 . . . . . . . . 6091 1 541 . 1 1 84 84 THR CA C 13 67.210 0.05 . 1 . . . . . . . . 6091 1 542 . 1 1 84 84 THR HA H 1 3.924 0.02 . 1 . . . . . . . . 6091 1 543 . 1 1 84 84 THR HB H 1 4.259 0.02 . 1 . . . . . . . . 6091 1 544 . 1 1 84 84 THR HG21 H 1 1.104 0.02 . 1 . . . . . . . . 6091 1 545 . 1 1 84 84 THR HG22 H 1 1.104 0.02 . 1 . . . . . . . . 6091 1 546 . 1 1 84 84 THR HG23 H 1 1.104 0.02 . 1 . . . . . . . . 6091 1 547 . 1 1 84 84 THR H H 1 8.103 0.02 . 1 . . . . . . . . 6091 1 548 . 1 1 84 84 THR N N 15 116.541 0.05 . 1 . . . . . . . . 6091 1 549 . 1 1 85 85 LEU CA C 13 58.803 0.05 . 1 . . . . . . . . 6091 1 550 . 1 1 85 85 LEU HA H 1 3.885 0.02 . 1 . . . . . . . . 6091 1 551 . 1 1 85 85 LEU HB2 H 1 2.084 0.02 . 2 . . . . . . . . 6091 1 552 . 1 1 85 85 LEU HB3 H 1 1.236 0.02 . 2 . . . . . . . . 6091 1 553 . 1 1 85 85 LEU HD11 H 1 0.729 0.02 . 1 . . . . . . . . 6091 1 554 . 1 1 85 85 LEU HD12 H 1 0.729 0.02 . 1 . . . . . . . . 6091 1 555 . 1 1 85 85 LEU HD13 H 1 0.729 0.02 . 1 . . . . . . . . 6091 1 556 . 1 1 85 85 LEU HD21 H 1 0.729 0.02 . 1 . . . . . . . . 6091 1 557 . 1 1 85 85 LEU HD22 H 1 0.729 0.02 . 1 . . . . . . . . 6091 1 558 . 1 1 85 85 LEU HD23 H 1 0.729 0.02 . 1 . . . . . . . . 6091 1 559 . 1 1 85 85 LEU HG H 1 1.581 0.02 . 1 . . . . . . . . 6091 1 560 . 1 1 85 85 LEU H H 1 8.051 0.02 . 1 . . . . . . . . 6091 1 561 . 1 1 85 85 LEU N N 15 120.191 0.05 . 1 . . . . . . . . 6091 1 562 . 1 1 86 86 ARG CA C 13 59.020 0.05 . 1 . . . . . . . . 6091 1 563 . 1 1 86 86 ARG HA H 1 4.299 0.02 . 1 . . . . . . . . 6091 1 564 . 1 1 86 86 ARG HB2 H 1 1.900 0.02 . 1 . . . . . . . . 6091 1 565 . 1 1 86 86 ARG HB3 H 1 1.900 0.02 . 1 . . . . . . . . 6091 1 566 . 1 1 86 86 ARG HD2 H 1 3.172 0.02 . 1 . . . . . . . . 6091 1 567 . 1 1 86 86 ARG HD3 H 1 3.172 0.02 . 1 . . . . . . . . 6091 1 568 . 1 1 86 86 ARG H H 1 8.590 0.02 . 1 . . . . . . . . 6091 1 569 . 1 1 86 86 ARG N N 15 119.096 0.05 . 1 . . . . . . . . 6091 1 570 . 1 1 87 87 ASN CA C 13 53.050 0.05 . 1 . . . . . . . . 6091 1 571 . 1 1 87 87 ASN HA H 1 5.017 0.02 . 1 . . . . . . . . 6091 1 572 . 1 1 87 87 ASN HB2 H 1 2.990 0.02 . 2 . . . . . . . . 6091 1 573 . 1 1 87 87 ASN HB3 H 1 2.858 0.02 . 2 . . . . . . . . 6091 1 574 . 1 1 87 87 ASN HD21 H 1 7.693 0.02 . 2 . . . . . . . . 6091 1 575 . 1 1 87 87 ASN HD22 H 1 6.938 0.02 . 2 . . . . . . . . 6091 1 576 . 1 1 87 87 ASN H H 1 8.041 0.02 . 1 . . . . . . . . 6091 1 577 . 1 1 87 87 ASN N N 15 120.293 0.05 . 1 . . . . . . . . 6091 1 578 . 1 1 87 87 ASN ND2 N 15 112.331 0.05 . 1 . . . . . . . . 6091 1 579 . 1 1 88 88 THR CA C 13 60.219 0.05 . 1 . . . . . . . . 6091 1 580 . 1 1 88 88 THR HA H 1 4.504 0.02 . 1 . . . . . . . . 6091 1 581 . 1 1 88 88 THR HB H 1 4.289 0.02 . 1 . . . . . . . . 6091 1 582 . 1 1 88 88 THR HG21 H 1 1.244 0.02 . 1 . . . . . . . . 6091 1 583 . 1 1 88 88 THR HG22 H 1 1.244 0.02 . 1 . . . . . . . . 6091 1 584 . 1 1 88 88 THR HG23 H 1 1.244 0.02 . 1 . . . . . . . . 6091 1 585 . 1 1 88 88 THR H H 1 7.655 0.02 . 1 . . . . . . . . 6091 1 586 . 1 1 88 88 THR N N 15 110.095 0.05 . 1 . . . . . . . . 6091 1 587 . 1 1 89 89 GLY CA C 13 44.443 0.05 . 1 . . . . . . . . 6091 1 588 . 1 1 89 89 GLY HA2 H 1 4.406 0.02 . 2 . . . . . . . . 6091 1 589 . 1 1 89 89 GLY HA3 H 1 3.831 0.02 . 2 . . . . . . . . 6091 1 590 . 1 1 89 89 GLY H H 1 8.454 0.02 . 1 . . . . . . . . 6091 1 591 . 1 1 89 89 GLY N N 15 109.502 0.05 . 1 . . . . . . . . 6091 1 592 . 1 1 90 90 GLN CA C 13 58.811 0.05 . 1 . . . . . . . . 6091 1 593 . 1 1 90 90 GLN HA H 1 4.024 0.02 . 1 . . . . . . . . 6091 1 594 . 1 1 90 90 GLN HB2 H 1 2.117 0.02 . 1 . . . . . . . . 6091 1 595 . 1 1 90 90 GLN HB3 H 1 2.117 0.02 . 1 . . . . . . . . 6091 1 596 . 1 1 90 90 GLN HE21 H 1 7.483 0.02 . 2 . . . . . . . . 6091 1 597 . 1 1 90 90 GLN HE22 H 1 6.960 0.02 . 2 . . . . . . . . 6091 1 598 . 1 1 90 90 GLN HG2 H 1 2.495 0.02 . 1 . . . . . . . . 6091 1 599 . 1 1 90 90 GLN HG3 H 1 2.495 0.02 . 1 . . . . . . . . 6091 1 600 . 1 1 90 90 GLN H H 1 8.219 0.02 . 1 . . . . . . . . 6091 1 601 . 1 1 90 90 GLN N N 15 117.315 0.05 . 1 . . . . . . . . 6091 1 602 . 1 1 90 90 GLN NE2 N 15 112.068 0.05 . 1 . . . . . . . . 6091 1 603 . 1 1 91 91 VAL CA C 13 61.677 0.05 . 1 . . . . . . . . 6091 1 604 . 1 1 91 91 VAL HA H 1 4.720 0.02 . 1 . . . . . . . . 6091 1 605 . 1 1 91 91 VAL HB H 1 1.870 0.02 . 1 . . . . . . . . 6091 1 606 . 1 1 91 91 VAL HG11 H 1 0.905 0.02 . 1 . . . . . . . . 6091 1 607 . 1 1 91 91 VAL HG12 H 1 0.905 0.02 . 1 . . . . . . . . 6091 1 608 . 1 1 91 91 VAL HG13 H 1 0.905 0.02 . 1 . . . . . . . . 6091 1 609 . 1 1 91 91 VAL HG21 H 1 0.721 0.02 . 1 . . . . . . . . 6091 1 610 . 1 1 91 91 VAL HG22 H 1 0.721 0.02 . 1 . . . . . . . . 6091 1 611 . 1 1 91 91 VAL HG23 H 1 0.721 0.02 . 1 . . . . . . . . 6091 1 612 . 1 1 91 91 VAL H H 1 7.771 0.02 . 1 . . . . . . . . 6091 1 613 . 1 1 91 91 VAL N N 15 115.949 0.05 . 1 . . . . . . . . 6091 1 614 . 1 1 92 92 VAL CA C 13 61.403 0.05 . 1 . . . . . . . . 6091 1 615 . 1 1 92 92 VAL HA H 1 4.473 0.02 . 1 . . . . . . . . 6091 1 616 . 1 1 92 92 VAL HB H 1 1.869 0.02 . 1 . . . . . . . . 6091 1 617 . 1 1 92 92 VAL HG11 H 1 0.924 0.02 . 1 . . . . . . . . 6091 1 618 . 1 1 92 92 VAL HG12 H 1 0.924 0.02 . 1 . . . . . . . . 6091 1 619 . 1 1 92 92 VAL HG13 H 1 0.924 0.02 . 1 . . . . . . . . 6091 1 620 . 1 1 92 92 VAL HG21 H 1 0.735 0.02 . 1 . . . . . . . . 6091 1 621 . 1 1 92 92 VAL HG22 H 1 0.735 0.02 . 1 . . . . . . . . 6091 1 622 . 1 1 92 92 VAL HG23 H 1 0.735 0.02 . 1 . . . . . . . . 6091 1 623 . 1 1 92 92 VAL H H 1 9.060 0.02 . 1 . . . . . . . . 6091 1 624 . 1 1 92 92 VAL N N 15 128.151 0.05 . 1 . . . . . . . . 6091 1 625 . 1 1 93 93 HIS CA C 13 55.930 0.05 . 1 . . . . . . . . 6091 1 626 . 1 1 93 93 HIS HA H 1 5.055 0.02 . 1 . . . . . . . . 6091 1 627 . 1 1 93 93 HIS HB2 H 1 3.217 0.02 . 1 . . . . . . . . 6091 1 628 . 1 1 93 93 HIS HB3 H 1 3.217 0.02 . 1 . . . . . . . . 6091 1 629 . 1 1 93 93 HIS HD1 H 1 7.052 0.02 . 1 . . . . . . . . 6091 1 630 . 1 1 93 93 HIS H H 1 8.827 0.02 . 1 . . . . . . . . 6091 1 631 . 1 1 93 93 HIS N N 15 126.026 0.05 . 1 . . . . . . . . 6091 1 632 . 1 1 94 94 LEU CA C 13 53.758 0.05 . 1 . . . . . . . . 6091 1 633 . 1 1 94 94 LEU HA H 1 5.047 0.02 . 1 . . . . . . . . 6091 1 634 . 1 1 94 94 LEU HB2 H 1 1.655 0.02 . 2 . . . . . . . . 6091 1 635 . 1 1 94 94 LEU HB3 H 1 1.076 0.02 . 2 . . . . . . . . 6091 1 636 . 1 1 94 94 LEU HD11 H 1 0.733 0.02 . 1 . . . . . . . . 6091 1 637 . 1 1 94 94 LEU HD12 H 1 0.733 0.02 . 1 . . . . . . . . 6091 1 638 . 1 1 94 94 LEU HD13 H 1 0.733 0.02 . 1 . . . . . . . . 6091 1 639 . 1 1 94 94 LEU HD21 H 1 0.733 0.02 . 1 . . . . . . . . 6091 1 640 . 1 1 94 94 LEU HD22 H 1 0.733 0.02 . 1 . . . . . . . . 6091 1 641 . 1 1 94 94 LEU HD23 H 1 0.733 0.02 . 1 . . . . . . . . 6091 1 642 . 1 1 94 94 LEU HG H 1 0.721 0.02 . 1 . . . . . . . . 6091 1 643 . 1 1 94 94 LEU H H 1 9.084 0.02 . 1 . . . . . . . . 6091 1 644 . 1 1 94 94 LEU N N 15 126.740 0.05 . 1 . . . . . . . . 6091 1 645 . 1 1 95 95 LEU CA C 13 54.099 0.05 . 1 . . . . . . . . 6091 1 646 . 1 1 95 95 LEU HB2 H 1 1.778 0.02 . 2 . . . . . . . . 6091 1 647 . 1 1 95 95 LEU HB3 H 1 1.351 0.02 . 2 . . . . . . . . 6091 1 648 . 1 1 95 95 LEU HD11 H 1 0.832 0.02 . 1 . . . . . . . . 6091 1 649 . 1 1 95 95 LEU HD12 H 1 0.832 0.02 . 1 . . . . . . . . 6091 1 650 . 1 1 95 95 LEU HD13 H 1 0.832 0.02 . 1 . . . . . . . . 6091 1 651 . 1 1 95 95 LEU HD21 H 1 0.899 0.02 . 2 . . . . . . . . 6091 1 652 . 1 1 95 95 LEU HD22 H 1 0.899 0.02 . 2 . . . . . . . . 6091 1 653 . 1 1 95 95 LEU HD23 H 1 0.899 0.02 . 2 . . . . . . . . 6091 1 654 . 1 1 95 95 LEU H H 1 8.062 0.02 . 1 . . . . . . . . 6091 1 655 . 1 1 95 95 LEU N N 15 124.120 0.05 . 1 . . . . . . . . 6091 1 656 . 1 1 96 96 LEU CA C 13 54.353 0.05 . 1 . . . . . . . . 6091 1 657 . 1 1 96 96 LEU HA H 1 5.344 0.02 . 1 . . . . . . . . 6091 1 658 . 1 1 96 96 LEU HB2 H 1 1.068 0.02 . 2 . . . . . . . . 6091 1 659 . 1 1 96 96 LEU HB3 H 1 0.239 0.02 . 2 . . . . . . . . 6091 1 660 . 1 1 96 96 LEU HD11 H 1 0.715 0.02 . 1 . . . . . . . . 6091 1 661 . 1 1 96 96 LEU HD12 H 1 0.715 0.02 . 1 . . . . . . . . 6091 1 662 . 1 1 96 96 LEU HD13 H 1 0.715 0.02 . 1 . . . . . . . . 6091 1 663 . 1 1 96 96 LEU HD21 H 1 0.485 0.02 . 2 . . . . . . . . 6091 1 664 . 1 1 96 96 LEU HD22 H 1 0.485 0.02 . 2 . . . . . . . . 6091 1 665 . 1 1 96 96 LEU HD23 H 1 0.485 0.02 . 2 . . . . . . . . 6091 1 666 . 1 1 96 96 LEU H H 1 8.962 0.02 . 1 . . . . . . . . 6091 1 667 . 1 1 96 96 LEU N N 15 127.588 0.05 . 1 . . . . . . . . 6091 1 668 . 1 1 97 97 GLU CA C 13 54.343 0.05 . 1 . . . . . . . . 6091 1 669 . 1 1 97 97 GLU HA H 1 4.979 0.02 . 1 . . . . . . . . 6091 1 670 . 1 1 97 97 GLU HB2 H 1 2.054 0.02 . 1 . . . . . . . . 6091 1 671 . 1 1 97 97 GLU HB3 H 1 2.054 0.02 . 1 . . . . . . . . 6091 1 672 . 1 1 97 97 GLU H H 1 9.014 0.02 . 1 . . . . . . . . 6091 1 673 . 1 1 97 97 GLU N N 15 119.102 0.05 . 1 . . . . . . . . 6091 1 674 . 1 1 98 98 LYS CA C 13 56.453 0.05 . 1 . . . . . . . . 6091 1 675 . 1 1 98 98 LYS HA H 1 4.458 0.02 . 1 . . . . . . . . 6091 1 676 . 1 1 98 98 LYS HB2 H 1 2.319 0.02 . 2 . . . . . . . . 6091 1 677 . 1 1 98 98 LYS HD2 H 1 1.897 0.02 . 2 . . . . . . . . 6091 1 678 . 1 1 98 98 LYS HE2 H 1 2.750 0.02 . 1 . . . . . . . . 6091 1 679 . 1 1 98 98 LYS HE3 H 1 2.750 0.02 . 1 . . . . . . . . 6091 1 680 . 1 1 98 98 LYS HG2 H 1 1.674 0.02 . 2 . . . . . . . . 6091 1 681 . 1 1 98 98 LYS H H 1 9.193 0.02 . 1 . . . . . . . . 6091 1 682 . 1 1 98 98 LYS N N 15 128.373 0.05 . 1 . . . . . . . . 6091 1 683 . 1 1 99 99 GLY CA C 13 45.704 0.05 . 1 . . . . . . . . 6091 1 684 . 1 1 99 99 GLY HA2 H 1 4.375 0.02 . 2 . . . . . . . . 6091 1 685 . 1 1 99 99 GLY HA3 H 1 3.876 0.02 . 2 . . . . . . . . 6091 1 686 . 1 1 99 99 GLY H H 1 9.643 0.02 . 1 . . . . . . . . 6091 1 687 . 1 1 99 99 GLY N N 15 117.214 0.05 . 1 . . . . . . . . 6091 1 688 . 1 1 100 100 GLN CA C 13 55.794 0.05 . 1 . . . . . . . . 6091 1 689 . 1 1 100 100 GLN HA H 1 4.355 0.02 . 1 . . . . . . . . 6091 1 690 . 1 1 100 100 GLN HB2 H 1 2.135 0.02 . 2 . . . . . . . . 6091 1 691 . 1 1 100 100 GLN HB3 H 1 1.964 0.02 . 2 . . . . . . . . 6091 1 692 . 1 1 100 100 GLN HE21 H 1 7.694 0.02 . 2 . . . . . . . . 6091 1 693 . 1 1 100 100 GLN HE22 H 1 6.897 0.02 . 2 . . . . . . . . 6091 1 694 . 1 1 100 100 GLN HG2 H 1 2.416 0.02 . 1 . . . . . . . . 6091 1 695 . 1 1 100 100 GLN HG3 H 1 2.416 0.02 . 1 . . . . . . . . 6091 1 696 . 1 1 100 100 GLN H H 1 8.246 0.02 . 1 . . . . . . . . 6091 1 697 . 1 1 100 100 GLN N N 15 117.462 0.05 . 1 . . . . . . . . 6091 1 698 . 1 1 100 100 GLN NE2 N 15 112.873 0.05 . 1 . . . . . . . . 6091 1 699 . 1 1 101 101 VAL CA C 13 60.211 0.05 . 1 . . . . . . . . 6091 1 700 . 1 1 101 101 VAL HA H 1 4.366 0.02 . 1 . . . . . . . . 6091 1 701 . 1 1 101 101 VAL HB H 1 2.161 0.02 . 1 . . . . . . . . 6091 1 702 . 1 1 101 101 VAL HG11 H 1 0.966 0.02 . 1 . . . . . . . . 6091 1 703 . 1 1 101 101 VAL HG12 H 1 0.966 0.02 . 1 . . . . . . . . 6091 1 704 . 1 1 101 101 VAL HG13 H 1 0.966 0.02 . 1 . . . . . . . . 6091 1 705 . 1 1 101 101 VAL HG21 H 1 0.966 0.02 . 1 . . . . . . . . 6091 1 706 . 1 1 101 101 VAL HG22 H 1 0.966 0.02 . 1 . . . . . . . . 6091 1 707 . 1 1 101 101 VAL HG23 H 1 0.966 0.02 . 1 . . . . . . . . 6091 1 708 . 1 1 101 101 VAL H H 1 8.219 0.02 . 1 . . . . . . . . 6091 1 709 . 1 1 101 101 VAL N N 15 122.692 0.05 . 1 . . . . . . . . 6091 1 stop_ save_