data_6113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6113 _Entry.Title ; 1H, 13C and 15N assignment of the second PDZ domain of the neuronal adaptor protein X11alpha ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-25 _Entry.Accession_date 2004-02-25 _Entry.Last_release_date 2005-09-01 _Entry.Original_release_date 2005-09-01 _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 Aude Duquesne . E. . 6113 2 Martina 'de Ruijter' . . . 6113 3 Marcellus Ubbink . . . 6113 4 Jaap Brouwer . . . 6113 5 Gerard Canters . W. . 6113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 568 6113 '13C chemical shifts' 339 6113 '15N chemical shifts' 89 6113 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 . . 2005-09-01 2004-02-25 original author . 6113 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6113 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of the Second PDZ Domain of the Neuronal Adaptor X11alpha and its Interaction with the C-terminal Peptide of the Human Copper Chaperone for Superoxide Dismutase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 3 _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 209 _Citation.Page_last 218 _Citation.Year 2005 _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 Aude Duquesne . E. . 6113 1 2 Martina 'de Ruijter' . . . 6113 1 3 Jaap Brouwer . . . 6113 1 4 Jan Drijfhout . W. . 6113 1 5 Sander Nabuurs . B. . 6113 1 6 Chris Spronk . A. . 6113 1 7 Geerten Vuister . W. . 6113 1 8 Marcellus Ubbink . . . 6113 1 9 Gerard Canters . W. . 6113 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'neuronal adaptor' 6113 1 'copper chaperone for superoxide dismutase' 6113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PDZ _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PDZ _Assembly.Entry_ID 6113 _Assembly.ID 1 _Assembly.Name 'second PDZ domain of X11alpha' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 6113 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 PDZ2alpha 1 $PDZ2alpha . . . native . . . . . 6113 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'second PDZ domain of X11alpha' system 6113 1 PDZ abbreviation 6113 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'X11alpha can form complexes with proteins involved in intracellular trafficking' 6113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ2alpha _Entity.Sf_category entity _Entity.Sf_framecode PDZ2alpha _Entity.Entry_ID 6113 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PDZ-domain _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 ; HHHHHLETMGNVTTVLIRRP DLRYQLGFSVQNGIICSLMR GGIAERGGVRVGHRIIEING QSVVATPHEKIVHILSNAVG EIHMKTMPAA ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10053 _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 1U39 . "Auto-Inhibition Mechanism Of X11sMINTS FAMILY SCAFFOLD Proteins Revealed By The Closed Conformation Of The Tandem Pdz Domains" . . . . . 86.67 80 100.00 100.00 7.88e-47 . . . . 6113 1 2 no PDB 1U3B . "Auto-Inhibition Mechanism Of X11sMINTS FAMILY SCAFFOLD Proteins Revealed By The Closed Conformation Of The Tandem Pdz Domains" . . . . . 87.78 185 100.00 100.00 5.51e-47 . . . . 6113 1 3 no PDB 1Y7N . "Solution Structure Of The Second Pdz Domain Of The Human Neuronal Adaptor X11alpha" . . . . . 100.00 90 100.00 100.00 2.47e-56 . . . . 6113 1 4 no DBJ BAC27784 . "unnamed protein product [Mus musculus]" . . . . . 87.78 452 100.00 100.00 1.31e-45 . . . . 6113 1 5 no DBJ BAE28008 . "unnamed protein product [Mus musculus]" . . . . . 87.78 842 100.00 100.00 2.74e-44 . . . . 6113 1 6 no DBJ BAE28031 . "unnamed protein product [Mus musculus]" . . . . . 87.78 843 100.00 100.00 2.87e-44 . . . . 6113 1 7 no EMBL CDQ70350 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 87.78 198 100.00 100.00 7.98e-47 . . . . 6113 1 8 no GB AAA61307 . "x11 protein, partial [Homo sapiens]" . . . . . 87.78 708 100.00 100.00 8.42e-45 . . . . 6113 1 9 no GB AAC05303 . "Mint1 [Rattus norvegicus]" . . . . . 87.78 839 100.00 100.00 2.31e-44 . . . . 6113 1 10 no GB AAC05304 . "Mint1 [Homo sapiens]" . . . . . 87.78 837 100.00 100.00 5.21e-44 . . . . 6113 1 11 no GB AAC39766 . "adaptor protein X11alpha [Homo sapiens]" . . . . . 87.78 837 100.00 100.00 2.93e-44 . . . . 6113 1 12 no GB AAI41182 . "Apba1 protein [Mus musculus]" . . . . . 87.78 842 100.00 100.00 2.53e-44 . . . . 6113 1 13 no REF NP_001154 . "amyloid beta A4 precursor protein-binding family A member 1 [Homo sapiens]" . . . . . 87.78 837 100.00 100.00 2.93e-44 . . . . 6113 1 14 no REF NP_001192743 . "amyloid beta A4 precursor protein-binding family A member 1 [Bos taurus]" . . . . . 87.78 835 100.00 100.00 2.32e-44 . . . . 6113 1 15 no REF NP_113967 . "amyloid beta A4 precursor protein-binding family A member 1 [Rattus norvegicus]" . . . . . 87.78 839 100.00 100.00 2.31e-44 . . . . 6113 1 16 no REF NP_796008 . "amyloid beta A4 precursor protein-binding family A member 1 [Mus musculus]" . . . . . 87.78 842 100.00 100.00 2.74e-44 . . . . 6113 1 17 no REF XP_001093689 . "PREDICTED: amyloid beta A4 precursor protein-binding family A member 1-like [Macaca mulatta]" . . . . . 87.78 778 100.00 100.00 1.25e-44 . . . . 6113 1 18 no SP B2RUJ5 . "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" . . . . . 87.78 842 100.00 100.00 2.74e-44 . . . . 6113 1 19 no SP O35430 . "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" . . . . . 87.78 839 100.00 100.00 2.31e-44 . . . . 6113 1 20 no SP Q02410 . "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" . . . . . 87.78 837 100.00 100.00 2.93e-44 . . . . 6113 1 21 no TPG DAA26892 . "TPA: amyloid beta A4 precursor protein-binding family A member 1-like [Bos taurus]" . . . . . 87.78 835 100.00 100.00 2.32e-44 . . . . 6113 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PDZ-domain common 6113 1 PDZ abbreviation 6113 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 -6 HIS . 6113 1 2 -5 HIS . 6113 1 3 -4 HIS . 6113 1 4 -3 HIS . 6113 1 5 -2 HIS . 6113 1 6 -1 LEU . 6113 1 7 1 GLU . 6113 1 8 2 THR . 6113 1 9 3 MET . 6113 1 10 4 GLY . 6113 1 11 5 ASN . 6113 1 12 6 VAL . 6113 1 13 7 THR . 6113 1 14 8 THR . 6113 1 15 9 VAL . 6113 1 16 10 LEU . 6113 1 17 11 ILE . 6113 1 18 12 ARG . 6113 1 19 13 ARG . 6113 1 20 14 PRO . 6113 1 21 15 ASP . 6113 1 22 16 LEU . 6113 1 23 17 ARG . 6113 1 24 18 TYR . 6113 1 25 19 GLN . 6113 1 26 20 LEU . 6113 1 27 21 GLY . 6113 1 28 22 PHE . 6113 1 29 23 SER . 6113 1 30 24 VAL . 6113 1 31 25 GLN . 6113 1 32 26 ASN . 6113 1 33 27 GLY . 6113 1 34 28 ILE . 6113 1 35 29 ILE . 6113 1 36 30 CYS . 6113 1 37 31 SER . 6113 1 38 32 LEU . 6113 1 39 33 MET . 6113 1 40 34 ARG . 6113 1 41 35 GLY . 6113 1 42 36 GLY . 6113 1 43 37 ILE . 6113 1 44 38 ALA . 6113 1 45 39 GLU . 6113 1 46 40 ARG . 6113 1 47 41 GLY . 6113 1 48 42 GLY . 6113 1 49 43 VAL . 6113 1 50 44 ARG . 6113 1 51 45 VAL . 6113 1 52 46 GLY . 6113 1 53 47 HIS . 6113 1 54 48 ARG . 6113 1 55 49 ILE . 6113 1 56 50 ILE . 6113 1 57 51 GLU . 6113 1 58 52 ILE . 6113 1 59 53 ASN . 6113 1 60 54 GLY . 6113 1 61 55 GLN . 6113 1 62 56 SER . 6113 1 63 57 VAL . 6113 1 64 58 VAL . 6113 1 65 59 ALA . 6113 1 66 60 THR . 6113 1 67 61 PRO . 6113 1 68 62 HIS . 6113 1 69 63 GLU . 6113 1 70 64 LYS . 6113 1 71 65 ILE . 6113 1 72 66 VAL . 6113 1 73 67 HIS . 6113 1 74 68 ILE . 6113 1 75 69 LEU . 6113 1 76 70 SER . 6113 1 77 71 ASN . 6113 1 78 72 ALA . 6113 1 79 73 VAL . 6113 1 80 74 GLY . 6113 1 81 75 GLU . 6113 1 82 76 ILE . 6113 1 83 77 HIS . 6113 1 84 78 MET . 6113 1 85 79 LYS . 6113 1 86 80 THR . 6113 1 87 81 MET . 6113 1 88 82 PRO . 6113 1 89 83 ALA . 6113 1 90 84 ALA . 6113 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 . HIS 1 1 6113 1 . HIS 2 2 6113 1 . HIS 3 3 6113 1 . HIS 4 4 6113 1 . HIS 5 5 6113 1 . LEU 6 6 6113 1 . GLU 7 7 6113 1 . THR 8 8 6113 1 . MET 9 9 6113 1 . GLY 10 10 6113 1 . ASN 11 11 6113 1 . VAL 12 12 6113 1 . THR 13 13 6113 1 . THR 14 14 6113 1 . VAL 15 15 6113 1 . LEU 16 16 6113 1 . ILE 17 17 6113 1 . ARG 18 18 6113 1 . ARG 19 19 6113 1 . PRO 20 20 6113 1 . ASP 21 21 6113 1 . LEU 22 22 6113 1 . ARG 23 23 6113 1 . TYR 24 24 6113 1 . GLN 25 25 6113 1 . LEU 26 26 6113 1 . GLY 27 27 6113 1 . PHE 28 28 6113 1 . SER 29 29 6113 1 . VAL 30 30 6113 1 . GLN 31 31 6113 1 . ASN 32 32 6113 1 . GLY 33 33 6113 1 . ILE 34 34 6113 1 . ILE 35 35 6113 1 . CYS 36 36 6113 1 . SER 37 37 6113 1 . LEU 38 38 6113 1 . MET 39 39 6113 1 . ARG 40 40 6113 1 . GLY 41 41 6113 1 . GLY 42 42 6113 1 . ILE 43 43 6113 1 . ALA 44 44 6113 1 . GLU 45 45 6113 1 . ARG 46 46 6113 1 . GLY 47 47 6113 1 . GLY 48 48 6113 1 . VAL 49 49 6113 1 . ARG 50 50 6113 1 . VAL 51 51 6113 1 . GLY 52 52 6113 1 . HIS 53 53 6113 1 . ARG 54 54 6113 1 . ILE 55 55 6113 1 . ILE 56 56 6113 1 . GLU 57 57 6113 1 . ILE 58 58 6113 1 . ASN 59 59 6113 1 . GLY 60 60 6113 1 . GLN 61 61 6113 1 . SER 62 62 6113 1 . VAL 63 63 6113 1 . VAL 64 64 6113 1 . ALA 65 65 6113 1 . THR 66 66 6113 1 . PRO 67 67 6113 1 . HIS 68 68 6113 1 . GLU 69 69 6113 1 . LYS 70 70 6113 1 . ILE 71 71 6113 1 . VAL 72 72 6113 1 . HIS 73 73 6113 1 . ILE 74 74 6113 1 . LEU 75 75 6113 1 . SER 76 76 6113 1 . ASN 77 77 6113 1 . ALA 78 78 6113 1 . VAL 79 79 6113 1 . GLY 80 80 6113 1 . GLU 81 81 6113 1 . ILE 82 82 6113 1 . HIS 83 83 6113 1 . MET 84 84 6113 1 . LYS 85 85 6113 1 . THR 86 86 6113 1 . MET 87 87 6113 1 . PRO 88 88 6113 1 . ALA 89 89 6113 1 . ALA 90 90 6113 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 6113 _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 $PDZ2alpha . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . brain . . . . . . . . cytoplasm . . . abpa1 . . . . 6113 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 6113 _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 $PDZ2alpha . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 'DE3 *RP' . . . . . . . . . . . plasmid . . pET3H . . . . . . 6113 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6113 _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 PDZ-domain '[U-95% 13C; U-90% 15N]' . . 1 $PDZ2alpha . . 2.2 . . mM . . . . 6113 1 2 NaPi . . . . . . . 10 . . mM . . . . 6113 1 3 D2O . . . . . . . 6 . . % . . . . 6113 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6113 _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 PDZ-domain '[U-95% 13C; U-90% 15N]' . . 1 $PDZ2alpha . . 1.9 . . mM . . . . 6113 2 2 NaPi . . . . . . . 10 . . mM . . . . 6113 2 3 D2O . . . . . . . 99 . . % . . . . 6113 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6113 _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 PDZ-domain '[U-90% 15N]' . . 1 $PDZ2alpha . . 2.2 . . mM . . . . 6113 3 2 NaPi . . . . . . . 10 . . mM . . . . 6113 3 3 D2O . . . . . . . 6 . . % . . . . 6113 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 6113 _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 6.7 0.1 pH 6113 1 temperature 290 1 K 6113 1 'ionic strength' 0.010 . M 6113 1 stop_ save_ ############################ # Computer software used # ############################ save_Azara _Software.Sf_category software _Software.Sf_framecode Azara _Software.Entry_ID 6113 _Software.ID 1 _Software.Name Azara _Software.Version 2.7 _Software.Details 'Azara, v2.7, copyright (C) 1993-2002 Wayne Boucher and Department of Biochemistry, University of Cambridge. The code may be obtained via anonymous ftp to www.bio.cam.ac.uk in the directory ~ftp/pub/azara' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 6113 1 stop_ save_ save_Ansig _Software.Sf_category software _Software.Sf_framecode Ansig _Software.Entry_ID 6113 _Software.ID 2 _Software.Name Ansig _Software.Version 'for Windows' _Software.Details 'Helgstrand, M., Kraulis, P., Allard, P. and Hard, T. (2000) J. Biomol. NMR, 18, 329-336' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'manual assignment of multidimentional NMR spectra' 6113 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6113 _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 Bruker DMX . 600 . . . 6113 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 6113 _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 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 2 HNCACB . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 3 HNCO . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 4 HN(CA)CO . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 5 '3D 15N-edited NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 6 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 7 HCCH-TOCSY . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 8 H(CCCO)NH . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 9 CCCONH . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6113 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6113 _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 TSP 'methyl protons' . . . . ppm -0.015 internal indirect 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6113 1 C 13 TSP 'methyl protons' . . . . ppm -0.015 internal indirect 0.251481697 . . . 1 $entry_citation . . 1 $entry_citation 6113 1 N 15 TSP 'methyl protons' . . . . ppm -0.015 internal indirect 0.101328713 . . . 1 $entry_citation . . 1 $entry_citation 6113 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 6113 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; No assignment provided for the His-tag although the numbering starts at the first histidine residue of the above mentioned His-tag. ; _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 . 6113 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 7 7 GLU H H 1 8.303 0.01 . 1 . . . . 7 . . . 6113 1 2 . 1 1 7 7 GLU N N 15 120.63 0.03 . 1 . . . . 7 . . . 6113 1 3 . 1 1 7 7 GLU CA C 13 56.43 0.03 . 1 . . . . 7 . . . 6113 1 4 . 1 1 7 7 GLU HA H 1 4.053 0.03 . 1 . . . . 7 . . . 6113 1 5 . 1 1 7 7 GLU C C 13 176.56 0.5 . 1 . . . . 7 . . . 6113 1 6 . 1 1 7 7 GLU CB C 13 29.57 0.04 . 1 . . . . 7 . . . 6113 1 7 . 1 1 7 7 GLU HB2 H 1 1.843 0.01 . 1 . . . . 7 . . . 6113 1 8 . 1 1 7 7 GLU HB3 H 1 1.743 0.01 . 1 . . . . 7 . . . 6113 1 9 . 1 1 7 7 GLU CG C 13 35.9 0.02 . 1 . . . . 7 . . . 6113 1 10 . 1 1 7 7 GLU HG2 H 1 2.043 0.01 . 1 . . . . 7 . . . 6113 1 11 . 1 1 7 7 GLU HG3 H 1 2.043 0.01 . 1 . . . . 7 . . . 6113 1 12 . 1 1 8 8 THR H H 1 7.873 0.01 . 1 . . . . 8 . . . 6113 1 13 . 1 1 8 8 THR N N 15 113.38 0.02 . 1 . . . . 8 . . . 6113 1 14 . 1 1 8 8 THR CA C 13 61.54 0.1 . 1 . . . . 8 . . . 6113 1 15 . 1 1 8 8 THR HA H 1 4.103 0.01 . 1 . . . . 8 . . . 6113 1 16 . 1 1 8 8 THR C C 13 174.53 0.5 . 1 . . . . 8 . . . 6113 1 17 . 1 1 8 8 THR CB C 13 69.18 0.1 . 1 . . . . 8 . . . 6113 1 18 . 1 1 8 8 THR HB H 1 3.993 0.03 . 1 . . . . 8 . . . 6113 1 19 . 1 1 8 8 THR CG2 C 13 21.2 0.02 . 1 . . . . 8 . . . 6113 1 20 . 1 1 8 8 THR HG21 H 1 0.943 0.03 . 1 . . . . 8 . . . 6113 1 21 . 1 1 8 8 THR HG22 H 1 0.943 0.03 . 1 . . . . 8 . . . 6113 1 22 . 1 1 8 8 THR HG23 H 1 0.943 0.03 . 1 . . . . 8 . . . 6113 1 23 . 1 1 9 9 MET H H 1 8.103 0.03 . 1 . . . . 9 . . . 6113 1 24 . 1 1 9 9 MET N N 15 121.4 0.01 . 1 . . . . 9 . . . 6113 1 25 . 1 1 9 9 MET CA C 13 55.14 0.03 . 1 . . . . 9 . . . 6113 1 26 . 1 1 9 9 MET HA H 1 4.243 0.03 . 1 . . . . 9 . . . 6113 1 27 . 1 1 9 9 MET C C 13 176.34 0.5 . 1 . . . . 9 . . . 6113 1 28 . 1 1 9 9 MET CB C 13 32.4 0.12 . 1 . . . . 9 . . . 6113 1 29 . 1 1 9 9 MET HB2 H 1 1.873 0.01 . 1 . . . . 9 . . . 6113 1 30 . 1 1 9 9 MET HB3 H 1 1.783 0.03 . 1 . . . . 9 . . . 6113 1 31 . 1 1 9 9 MET CG C 13 31.41 0.03 . 1 . . . . 9 . . . 6113 1 32 . 1 1 9 9 MET HG2 H 1 2.353 0.01 . 1 . . . . 9 . . . 6113 1 33 . 1 1 9 9 MET HG3 H 1 2.273 0.03 . 1 . . . . 9 . . . 6113 1 34 . 1 1 10 10 GLY H H 1 8.113 0.03 . 1 . . . . 10 . . . 6113 1 35 . 1 1 10 10 GLY N N 15 108.59 0.01 . 1 . . . . 10 . . . 6113 1 36 . 1 1 10 10 GLY CA C 13 44.83 0.5 . 1 . . . . 10 . . . 6113 1 37 . 1 1 10 10 GLY HA2 H 1 3.693 0.03 . 1 . . . . 10 . . . 6113 1 38 . 1 1 10 10 GLY HA3 H 1 3.693 0.03 . 1 . . . . 10 . . . 6113 1 39 . 1 1 10 10 GLY C C 13 173.33 0.5 . 1 . . . . 10 . . . 6113 1 40 . 1 1 11 11 ASN H H 1 8.123 0.03 . 1 . . . . 11 . . . 6113 1 41 . 1 1 11 11 ASN N N 15 117.31 0.02 . 1 . . . . 11 . . . 6113 1 42 . 1 1 11 11 ASN CA C 13 52.55 0.03 . 1 . . . . 11 . . . 6113 1 43 . 1 1 11 11 ASN HA H 1 4.483 0.01 . 1 . . . . 11 . . . 6113 1 44 . 1 1 11 11 ASN C C 13 174.55 0.5 . 1 . . . . 11 . . . 6113 1 45 . 1 1 11 11 ASN CB C 13 38.1 0.05 . 1 . . . . 11 . . . 6113 1 46 . 1 1 11 11 ASN HB2 H 1 2.583 0.01 . 1 . . . . 11 . . . 6113 1 47 . 1 1 11 11 ASN HB3 H 1 2.513 0.03 . 1 . . . . 11 . . . 6113 1 48 . 1 1 11 11 ASN ND2 N 15 111.32 0.02 . 1 . . . . 11 . . . 6113 1 49 . 1 1 11 11 ASN HD21 H 1 7.343 0.01 . 1 . . . . 11 . . . 6113 1 50 . 1 1 11 11 ASN HD22 H 1 6.663 0.01 . 1 . . . . 11 . . . 6113 1 51 . 1 1 12 12 VAL H H 1 7.783 0.01 . 1 . . . . 12 . . . 6113 1 52 . 1 1 12 12 VAL N N 15 119.7 0.02 . 1 . . . . 12 . . . 6113 1 53 . 1 1 12 12 VAL CA C 13 61.51 0.14 . 1 . . . . 12 . . . 6113 1 54 . 1 1 12 12 VAL HA H 1 4.293 0.03 . 1 . . . . 12 . . . 6113 1 55 . 1 1 12 12 VAL C C 13 176.35 0.5 . 1 . . . . 12 . . . 6113 1 56 . 1 1 12 12 VAL CB C 13 33.01 0.02 . 1 . . . . 12 . . . 6113 1 57 . 1 1 12 12 VAL HB H 1 1.803 0.03 . 1 . . . . 12 . . . 6113 1 58 . 1 1 12 12 VAL CG1 C 13 21.46 0.5 . 1 . . . . 12 . . . 6113 1 59 . 1 1 12 12 VAL HG11 H 1 0.693 0.01 . 1 . . . . 12 . . . 6113 1 60 . 1 1 12 12 VAL HG12 H 1 0.693 0.01 . 1 . . . . 12 . . . 6113 1 61 . 1 1 12 12 VAL HG13 H 1 0.693 0.01 . 1 . . . . 12 . . . 6113 1 62 . 1 1 12 12 VAL CG2 C 13 21.46 0.5 . 1 . . . . 12 . . . 6113 1 63 . 1 1 12 12 VAL HG21 H 1 0.693 0.01 . 1 . . . . 12 . . . 6113 1 64 . 1 1 12 12 VAL HG22 H 1 0.693 0.01 . 1 . . . . 12 . . . 6113 1 65 . 1 1 12 12 VAL HG23 H 1 0.693 0.01 . 1 . . . . 12 . . . 6113 1 66 . 1 1 13 13 THR H H 1 9.273 0.01 . 1 . . . . 13 . . . 6113 1 67 . 1 1 13 13 THR N N 15 125.59 0.02 . 1 . . . . 13 . . . 6113 1 68 . 1 1 13 13 THR CA C 13 62.35 0.1 . 1 . . . . 13 . . . 6113 1 69 . 1 1 13 13 THR HA H 1 4.283 0.03 . 1 . . . . 13 . . . 6113 1 70 . 1 1 13 13 THR C C 13 173.1 0.5 . 1 . . . . 13 . . . 6113 1 71 . 1 1 13 13 THR CB C 13 70.03 0.07 . 1 . . . . 13 . . . 6113 1 72 . 1 1 13 13 THR HB H 1 4.003 0.01 . 1 . . . . 13 . . . 6113 1 73 . 1 1 13 13 THR CG2 C 13 20.93 0.04 . 1 . . . . 13 . . . 6113 1 74 . 1 1 13 13 THR HG21 H 1 0.823 0.03 . 1 . . . . 13 . . . 6113 1 75 . 1 1 13 13 THR HG22 H 1 0.823 0.03 . 1 . . . . 13 . . . 6113 1 76 . 1 1 13 13 THR HG23 H 1 0.823 0.03 . 1 . . . . 13 . . . 6113 1 77 . 1 1 14 14 THR H H 1 8.553 0.03 . 1 . . . . 14 . . . 6113 1 78 . 1 1 14 14 THR N N 15 121.42 0.01 . 1 . . . . 14 . . . 6113 1 79 . 1 1 14 14 THR CA C 13 62.37 0.5 . 1 . . . . 14 . . . 6113 1 80 . 1 1 14 14 THR HA H 1 4.573 0.01 . 1 . . . . 14 . . . 6113 1 81 . 1 1 14 14 THR C C 13 173.1 0.01 . 1 . . . . 14 . . . 6113 1 82 . 1 1 14 14 THR CB C 13 69.28 0.13 . 1 . . . . 14 . . . 6113 1 83 . 1 1 14 14 THR HB H 1 3.853 0.03 . 1 . . . . 14 . . . 6113 1 84 . 1 1 14 14 THR CG2 C 13 21.38 0.02 . 1 . . . . 14 . . . 6113 1 85 . 1 1 14 14 THR HG21 H 1 0.963 0.03 . 1 . . . . 14 . . . 6113 1 86 . 1 1 14 14 THR HG22 H 1 0.963 0.03 . 1 . . . . 14 . . . 6113 1 87 . 1 1 14 14 THR HG23 H 1 0.963 0.03 . 1 . . . . 14 . . . 6113 1 88 . 1 1 15 15 VAL H H 1 8.683 0.03 . 1 . . . . 15 . . . 6113 1 89 . 1 1 15 15 VAL N N 15 124.9 0.01 . 1 . . . . 15 . . . 6113 1 90 . 1 1 15 15 VAL CA C 13 59.64 0.03 . 1 . . . . 15 . . . 6113 1 91 . 1 1 15 15 VAL HA H 1 4.233 0.03 . 1 . . . . 15 . . . 6113 1 92 . 1 1 15 15 VAL C C 13 173.88 0.5 . 1 . . . . 15 . . . 6113 1 93 . 1 1 15 15 VAL CB C 13 34.95 0.01 . 1 . . . . 15 . . . 6113 1 94 . 1 1 15 15 VAL HB H 1 1.503 0.01 . 1 . . . . 15 . . . 6113 1 95 . 1 1 15 15 VAL CG1 C 13 21.16 0.5 . 1 . . . . 15 . . . 6113 1 96 . 1 1 15 15 VAL HG11 H 1 0.413 0.03 . 1 . . . . 15 . . . 6113 1 97 . 1 1 15 15 VAL HG12 H 1 0.413 0.03 . 1 . . . . 15 . . . 6113 1 98 . 1 1 15 15 VAL HG13 H 1 0.413 0.03 . 1 . . . . 15 . . . 6113 1 99 . 1 1 15 15 VAL CG2 C 13 20.86 0.5 . 1 . . . . 15 . . . 6113 1 100 . 1 1 15 15 VAL HG21 H 1 0.403 0.01 . 1 . . . . 15 . . . 6113 1 101 . 1 1 15 15 VAL HG22 H 1 0.403 0.01 . 1 . . . . 15 . . . 6113 1 102 . 1 1 15 15 VAL HG23 H 1 0.403 0.01 . 1 . . . . 15 . . . 6113 1 103 . 1 1 16 16 LEU H H 1 8.033 0.01 . 1 . . . . 16 . . . 6113 1 104 . 1 1 16 16 LEU N N 15 128.56 0.02 . 1 . . . . 16 . . . 6113 1 105 . 1 1 16 16 LEU CA C 13 54.01 0.5 . 1 . . . . 16 . . . 6113 1 106 . 1 1 16 16 LEU HA H 1 4.743 0.01 . 1 . . . . 16 . . . 6113 1 107 . 1 1 16 16 LEU C C 13 174.95 0.5 . 1 . . . . 16 . . . 6113 1 108 . 1 1 16 16 LEU CB C 13 43.43 0.01 . 1 . . . . 16 . . . 6113 1 109 . 1 1 16 16 LEU HB2 H 1 1.413 0.03 . 1 . . . . 16 . . . 6113 1 110 . 1 1 16 16 LEU HB3 H 1 1.103 0.03 . 1 . . . . 16 . . . 6113 1 111 . 1 1 16 16 LEU CG C 13 27.52 0.05 . 1 . . . . 16 . . . 6113 1 112 . 1 1 16 16 LEU CD1 C 13 24.08 0.5 . 1 . . . . 16 . . . 6113 1 113 . 1 1 16 16 LEU HD11 H 1 0.373 0.03 . 1 . . . . 16 . . . 6113 1 114 . 1 1 16 16 LEU HD12 H 1 0.373 0.03 . 1 . . . . 16 . . . 6113 1 115 . 1 1 16 16 LEU HD13 H 1 0.373 0.03 . 1 . . . . 16 . . . 6113 1 116 . 1 1 16 16 LEU CD2 C 13 23.65 0.02 . 1 . . . . 16 . . . 6113 1 117 . 1 1 16 16 LEU HD21 H 1 0.243 0.03 . 1 . . . . 16 . . . 6113 1 118 . 1 1 16 16 LEU HD22 H 1 0.243 0.03 . 1 . . . . 16 . . . 6113 1 119 . 1 1 16 16 LEU HD23 H 1 0.243 0.03 . 1 . . . . 16 . . . 6113 1 120 . 1 1 16 16 LEU HG H 1 0.833 0.01 . 1 . . . . 16 . . . 6113 1 121 . 1 1 17 17 ILE H H 1 8.733 0.01 . 1 . . . . 17 . . . 6113 1 122 . 1 1 17 17 ILE N N 15 123.62 0.01 . 1 . . . . 17 . . . 6113 1 123 . 1 1 17 17 ILE CA C 13 59.23 0.15 . 1 . . . . 17 . . . 6113 1 124 . 1 1 17 17 ILE HA H 1 4.043 0.03 . 1 . . . . 17 . . . 6113 1 125 . 1 1 17 17 ILE C C 13 173.72 0.5 . 1 . . . . 17 . . . 6113 1 126 . 1 1 17 17 ILE CB C 13 40.78 0.08 . 1 . . . . 17 . . . 6113 1 127 . 1 1 17 17 ILE HB H 1 1.443 0.03 . 1 . . . . 17 . . . 6113 1 128 . 1 1 17 17 ILE CG2 C 13 17.46 0.07 . 1 . . . . 17 . . . 6113 1 129 . 1 1 17 17 ILE HG21 H 1 0.513 0.03 . 1 . . . . 17 . . . 6113 1 130 . 1 1 17 17 ILE HG22 H 1 0.513 0.03 . 1 . . . . 17 . . . 6113 1 131 . 1 1 17 17 ILE HG23 H 1 0.513 0.03 . 1 . . . . 17 . . . 6113 1 132 . 1 1 17 17 ILE CG1 C 13 26.8 0.04 . 1 . . . . 17 . . . 6113 1 133 . 1 1 17 17 ILE HG12 H 1 1.263 0.03 . 1 . . . . 17 . . . 6113 1 134 . 1 1 17 17 ILE HG13 H 1 0.663 0.01 . 1 . . . . 17 . . . 6113 1 135 . 1 1 17 17 ILE CD1 C 13 14 0.01 . 1 . . . . 17 . . . 6113 1 136 . 1 1 17 17 ILE HD11 H 1 0.543 0.01 . 1 . . . . 17 . . . 6113 1 137 . 1 1 17 17 ILE HD12 H 1 0.543 0.01 . 1 . . . . 17 . . . 6113 1 138 . 1 1 17 17 ILE HD13 H 1 0.543 0.01 . 1 . . . . 17 . . . 6113 1 139 . 1 1 18 18 ARG H H 1 8.193 0.01 . 1 . . . . 18 . . . 6113 1 140 . 1 1 18 18 ARG N N 15 125.23 0.01 . 1 . . . . 18 . . . 6113 1 141 . 1 1 18 18 ARG CA C 13 54.78 0.03 . 1 . . . . 18 . . . 6113 1 142 . 1 1 18 18 ARG HA H 1 4.433 0.01 . 1 . . . . 18 . . . 6113 1 143 . 1 1 18 18 ARG C C 13 173.63 0.02 . 1 . . . . 18 . . . 6113 1 144 . 1 1 18 18 ARG CB C 13 29.93 0.1 . 1 . . . . 18 . . . 6113 1 145 . 1 1 18 18 ARG HB2 H 1 1.323 0.03 . 1 . . . . 18 . . . 6113 1 146 . 1 1 18 18 ARG HB3 H 1 1.323 0.03 . 1 . . . . 18 . . . 6113 1 147 . 1 1 18 18 ARG CG C 13 27.93 0.07 . 1 . . . . 18 . . . 6113 1 148 . 1 1 18 18 ARG HG2 H 1 1.173 0.03 . 1 . . . . 18 . . . 6113 1 149 . 1 1 18 18 ARG HG3 H 1 1.003 0.03 . 1 . . . . 18 . . . 6113 1 150 . 1 1 18 18 ARG CD C 13 42.55 0.07 . 1 . . . . 18 . . . 6113 1 151 . 1 1 18 18 ARG HD2 H 1 2.853 0.03 . 1 . . . . 18 . . . 6113 1 152 . 1 1 18 18 ARG HD3 H 1 2.853 0.03 . 1 . . . . 18 . . . 6113 1 153 . 1 1 19 19 ARG H H 1 8.373 0.03 . 1 . . . . 19 . . . 6113 1 154 . 1 1 19 19 ARG N N 15 125.49 0.01 . 1 . . . . 19 . . . 6113 1 155 . 1 1 19 19 ARG CA C 13 51.93 0.07 . 1 . . . . 19 . . . 6113 1 156 . 1 1 19 19 ARG HA H 1 4.323 0.01 . 1 . . . . 19 . . . 6113 1 157 . 1 1 19 19 ARG C C 13 173.08 0.5 . 1 . . . . 19 . . . 6113 1 158 . 1 1 19 19 ARG CB C 13 32.55 0.5 . 1 . . . . 19 . . . 6113 1 159 . 1 1 19 19 ARG HB2 H 1 1.793 0.01 . 1 . . . . 19 . . . 6113 1 160 . 1 1 19 19 ARG HB3 H 1 1.663 0.01 . 1 . . . . 19 . . . 6113 1 161 . 1 1 19 19 ARG CG C 13 27.14 0.5 . 1 . . . . 19 . . . 6113 1 162 . 1 1 19 19 ARG HG2 H 1 1.423 0.01 . 1 . . . . 19 . . . 6113 1 163 . 1 1 19 19 ARG HG3 H 1 1.153 0.01 . 1 . . . . 19 . . . 6113 1 164 . 1 1 19 19 ARG CD C 13 44.49 0.09 . 1 . . . . 19 . . . 6113 1 165 . 1 1 19 19 ARG HD2 H 1 3.383 0.01 . 1 . . . . 19 . . . 6113 1 166 . 1 1 19 19 ARG HD3 H 1 2.673 0.03 . 1 . . . . 19 . . . 6113 1 167 . 1 1 19 19 ARG NE N 15 114.24 0.01 . 1 . . . . 19 . . . 6113 1 168 . 1 1 19 19 ARG HE H 1 6.843 0.03 . 1 . . . . 19 . . . 6113 1 169 . 1 1 20 20 PRO CA C 13 65.56 0.07 . 1 . . . . 20 . . . 6113 1 170 . 1 1 20 20 PRO HA H 1 3.813 0.01 . 1 . . . . 20 . . . 6113 1 171 . 1 1 20 20 PRO C C 13 175.74 0.5 . 1 . . . . 20 . . . 6113 1 172 . 1 1 20 20 PRO CB C 13 32.42 0.11 . 1 . . . . 20 . . . 6113 1 173 . 1 1 20 20 PRO HB2 H 1 2.083 0.01 . 1 . . . . 20 . . . 6113 1 174 . 1 1 20 20 PRO HB3 H 1 1.503 0.03 . 1 . . . . 20 . . . 6113 1 175 . 1 1 20 20 PRO CG C 13 26.71 0.5 . 1 . . . . 20 . . . 6113 1 176 . 1 1 20 20 PRO HG2 H 1 1.433 0.03 . 1 . . . . 20 . . . 6113 1 177 . 1 1 20 20 PRO HG3 H 1 1.303 0.03 . 1 . . . . 20 . . . 6113 1 178 . 1 1 20 20 PRO CD C 13 49.38 0.5 . 1 . . . . 20 . . . 6113 1 179 . 1 1 20 20 PRO HD2 H 1 3.203 0.03 . 1 . . . . 20 . . . 6113 1 180 . 1 1 20 20 PRO HD3 H 1 2.143 0.03 . 1 . . . . 20 . . . 6113 1 181 . 1 1 21 21 ASP H H 1 6.823 0.03 . 1 . . . . 21 . . . 6113 1 182 . 1 1 21 21 ASP N N 15 107.92 0.5 . 1 . . . . 21 . . . 6113 1 183 . 1 1 21 21 ASP CA C 13 52.67 0.05 . 1 . . . . 21 . . . 6113 1 184 . 1 1 21 21 ASP HA H 1 4.283 0.03 . 1 . . . . 21 . . . 6113 1 185 . 1 1 21 21 ASP C C 13 175.29 0.5 . 1 . . . . 21 . . . 6113 1 186 . 1 1 21 21 ASP CB C 13 42.35 0.01 . 1 . . . . 21 . . . 6113 1 187 . 1 1 21 21 ASP HB2 H 1 2.773 0.01 . 1 . . . . 21 . . . 6113 1 188 . 1 1 21 21 ASP HB3 H 1 2.633 0.03 . 1 . . . . 21 . . . 6113 1 189 . 1 1 22 22 LEU H H 1 8.223 0.03 . 1 . . . . 22 . . . 6113 1 190 . 1 1 22 22 LEU N N 15 117.06 0.02 . 1 . . . . 22 . . . 6113 1 191 . 1 1 22 22 LEU CA C 13 56.4 0.08 . 1 . . . . 22 . . . 6113 1 192 . 1 1 22 22 LEU HA H 1 3.813 0.03 . 1 . . . . 22 . . . 6113 1 193 . 1 1 22 22 LEU C C 13 177.31 0.5 . 1 . . . . 22 . . . 6113 1 194 . 1 1 22 22 LEU CB C 13 41.29 0.09 . 1 . . . . 22 . . . 6113 1 195 . 1 1 22 22 LEU HB2 H 1 1.483 0.03 . 1 . . . . 22 . . . 6113 1 196 . 1 1 22 22 LEU HB3 H 1 1.393 0.01 . 1 . . . . 22 . . . 6113 1 197 . 1 1 22 22 LEU CG C 13 26.46 0.08 . 1 . . . . 22 . . . 6113 1 198 . 1 1 22 22 LEU CD1 C 13 24.67 0.11 . 1 . . . . 22 . . . 6113 1 199 . 1 1 22 22 LEU HD11 H 1 0.693 0.01 . 1 . . . . 22 . . . 6113 1 200 . 1 1 22 22 LEU HD12 H 1 0.693 0.01 . 1 . . . . 22 . . . 6113 1 201 . 1 1 22 22 LEU HD13 H 1 0.693 0.01 . 1 . . . . 22 . . . 6113 1 202 . 1 1 22 22 LEU CD2 C 13 22.56 0.08 . 1 . . . . 22 . . . 6113 1 203 . 1 1 22 22 LEU HD21 H 1 0.523 0.01 . 1 . . . . 22 . . . 6113 1 204 . 1 1 22 22 LEU HD22 H 1 0.523 0.01 . 1 . . . . 22 . . . 6113 1 205 . 1 1 22 22 LEU HD23 H 1 0.523 0.01 . 1 . . . . 22 . . . 6113 1 206 . 1 1 22 22 LEU HG H 1 1.413 0.03 . 1 . . . . 22 . . . 6113 1 207 . 1 1 23 23 ARG H H 1 8.803 0.01 . 1 . . . . 23 . . . 6113 1 208 . 1 1 23 23 ARG N N 15 117.33 0.01 . 1 . . . . 23 . . . 6113 1 209 . 1 1 23 23 ARG CA C 13 57.07 0.13 . 1 . . . . 23 . . . 6113 1 210 . 1 1 23 23 ARG HA H 1 3.853 0.01 . 1 . . . . 23 . . . 6113 1 211 . 1 1 23 23 ARG C C 13 177.52 0.5 . 1 . . . . 23 . . . 6113 1 212 . 1 1 23 23 ARG CB C 13 29.35 0.09 . 1 . . . . 23 . . . 6113 1 213 . 1 1 23 23 ARG HB2 H 1 1.683 0.01 . 1 . . . . 23 . . . 6113 1 214 . 1 1 23 23 ARG HB3 H 1 1.513 0.03 . 1 . . . . 23 . . . 6113 1 215 . 1 1 23 23 ARG CG C 13 26.64 0.07 . 1 . . . . 23 . . . 6113 1 216 . 1 1 23 23 ARG HG2 H 1 1.493 0.01 . 1 . . . . 23 . . . 6113 1 217 . 1 1 23 23 ARG HG3 H 1 1.333 0.01 . 1 . . . . 23 . . . 6113 1 218 . 1 1 23 23 ARG CD C 13 42.98 0.5 . 1 . . . . 23 . . . 6113 1 219 . 1 1 23 23 ARG HD2 H 1 2.953 0.03 . 1 . . . . 23 . . . 6113 1 220 . 1 1 23 23 ARG HD3 H 1 2.843 0.03 . 1 . . . . 23 . . . 6113 1 221 . 1 1 24 24 TYR H H 1 7.473 0.01 . 1 . . . . 24 . . . 6113 1 222 . 1 1 24 24 TYR N N 15 118.74 0.04 . 1 . . . . 24 . . . 6113 1 223 . 1 1 24 24 TYR CA C 13 57.19 0.06 . 1 . . . . 24 . . . 6113 1 224 . 1 1 24 24 TYR HA H 1 4.113 0.01 . 1 . . . . 24 . . . 6113 1 225 . 1 1 24 24 TYR C C 13 175.46 0.01 . 1 . . . . 24 . . . 6113 1 226 . 1 1 24 24 TYR CB C 13 38.19 0.08 . 1 . . . . 24 . . . 6113 1 227 . 1 1 24 24 TYR HB2 H 1 2.903 0.01 . 1 . . . . 24 . . . 6113 1 228 . 1 1 24 24 TYR HB3 H 1 2.693 0.01 . 1 . . . . 24 . . . 6113 1 229 . 1 1 24 24 TYR HD1 H 1 7.083 0.03 . 1 . . . . 24 . . . 6113 1 230 . 1 1 24 24 TYR HD2 H 1 7.083 0.03 . 1 . . . . 24 . . . 6113 1 231 . 1 1 24 24 TYR HE1 H 1 6.823 0.03 . 1 . . . . 24 . . . 6113 1 232 . 1 1 24 24 TYR HE2 H 1 6.823 0.03 . 1 . . . . 24 . . . 6113 1 233 . 1 1 25 25 GLN H H 1 8.573 0.03 . 1 . . . . 25 . . . 6113 1 234 . 1 1 25 25 GLN N N 15 123.92 0.01 . 1 . . . . 25 . . . 6113 1 235 . 1 1 25 25 GLN CA C 13 54.9 0.1 . 1 . . . . 25 . . . 6113 1 236 . 1 1 25 25 GLN HA H 1 4.043 0.03 . 1 . . . . 25 . . . 6113 1 237 . 1 1 25 25 GLN C C 13 176.41 0.5 . 1 . . . . 25 . . . 6113 1 238 . 1 1 25 25 GLN CB C 13 28.53 0.02 . 1 . . . . 25 . . . 6113 1 239 . 1 1 25 25 GLN HB2 H 1 1.943 0.03 . 1 . . . . 25 . . . 6113 1 240 . 1 1 25 25 GLN HB3 H 1 1.713 0.03 . 1 . . . . 25 . . . 6113 1 241 . 1 1 25 25 GLN CG C 13 33.38 0.11 . 1 . . . . 25 . . . 6113 1 242 . 1 1 25 25 GLN HG2 H 1 2.193 0.03 . 1 . . . . 25 . . . 6113 1 243 . 1 1 25 25 GLN HG3 H 1 2.193 0.03 . 1 . . . . 25 . . . 6113 1 244 . 1 1 25 25 GLN NE2 N 15 112.43 0.5 . 1 . . . . 25 . . . 6113 1 245 . 1 1 25 25 GLN HE21 H 1 7.313 0.01 . 1 . . . . 25 . . . 6113 1 246 . 1 1 25 25 GLN HE22 H 1 6.703 0.01 . 1 . . . . 25 . . . 6113 1 247 . 1 1 26 26 LEU H H 1 8.643 0.01 . 1 . . . . 26 . . . 6113 1 248 . 1 1 26 26 LEU N N 15 120.71 0.02 . 1 . . . . 26 . . . 6113 1 249 . 1 1 26 26 LEU CA C 13 56.95 0.14 . 1 . . . . 26 . . . 6113 1 250 . 1 1 26 26 LEU HA H 1 3.733 0.03 . 1 . . . . 26 . . . 6113 1 251 . 1 1 26 26 LEU C C 13 177.41 0.5 . 1 . . . . 26 . . . 6113 1 252 . 1 1 26 26 LEU CB C 13 41.82 0.08 . 1 . . . . 26 . . . 6113 1 253 . 1 1 26 26 LEU HB2 H 1 1.303 0.01 . 1 . . . . 26 . . . 6113 1 254 . 1 1 26 26 LEU HB3 H 1 1.053 0.03 . 1 . . . . 26 . . . 6113 1 255 . 1 1 26 26 LEU CD2 C 13 22.69 0.5 . 1 . . . . 26 . . . 6113 1 256 . 1 1 26 26 LEU HD21 H 1 0.523 0.01 . 1 . . . . 26 . . . 6113 1 257 . 1 1 26 26 LEU HD22 H 1 0.523 0.01 . 1 . . . . 26 . . . 6113 1 258 . 1 1 26 26 LEU HD23 H 1 0.523 0.01 . 1 . . . . 26 . . . 6113 1 259 . 1 1 27 27 GLY H H 1 8.103 0.01 . 1 . . . . 27 . . . 6113 1 260 . 1 1 27 27 GLY N N 15 100.02 0.5 . 1 . . . . 27 . . . 6113 1 261 . 1 1 27 27 GLY CA C 13 46 0.1 . 1 . . . . 27 . . . 6113 1 262 . 1 1 27 27 GLY HA2 H 1 3.993 0.01 . 1 . . . . 27 . . . 6113 1 263 . 1 1 27 27 GLY HA3 H 1 3.583 0.03 . 1 . . . . 27 . . . 6113 1 264 . 1 1 27 27 GLY C C 13 174.47 0.5 . 1 . . . . 27 . . . 6113 1 265 . 1 1 28 28 PHE H H 1 7.103 0.03 . 1 . . . . 28 . . . 6113 1 266 . 1 1 28 28 PHE N N 15 113.23 0.02 . 1 . . . . 28 . . . 6113 1 267 . 1 1 28 28 PHE CA C 13 55.59 0.09 . 1 . . . . 28 . . . 6113 1 268 . 1 1 28 28 PHE HA H 1 4.923 0.01 . 1 . . . . 28 . . . 6113 1 269 . 1 1 28 28 PHE C C 13 172.32 0.5 . 1 . . . . 28 . . . 6113 1 270 . 1 1 28 28 PHE CB C 13 40 0.5 . 1 . . . . 28 . . . 6113 1 271 . 1 1 28 28 PHE HB2 H 1 3.113 0.03 . 1 . . . . 28 . . . 6113 1 272 . 1 1 28 28 PHE HB3 H 1 2.913 0.01 . 1 . . . . 28 . . . 6113 1 273 . 1 1 28 28 PHE HD1 H 1 6.723 0.03 . 1 . . . . 28 . . . 6113 1 274 . 1 1 28 28 PHE HD2 H 1 6.723 0.03 . 1 . . . . 28 . . . 6113 1 275 . 1 1 29 29 SER H H 1 7.913 0.01 . 1 . . . . 29 . . . 6113 1 276 . 1 1 29 29 SER N N 15 113.97 0.02 . 1 . . . . 29 . . . 6113 1 277 . 1 1 29 29 SER CA C 13 55.93 0.5 . 1 . . . . 29 . . . 6113 1 278 . 1 1 29 29 SER HA H 1 4.593 0.03 . 1 . . . . 29 . . . 6113 1 279 . 1 1 29 29 SER C C 13 172.58 0.01 . 1 . . . . 29 . . . 6113 1 280 . 1 1 29 29 SER CB C 13 65.25 0.08 . 1 . . . . 29 . . . 6113 1 281 . 1 1 29 29 SER HB2 H 1 3.513 0.01 . 1 . . . . 29 . . . 6113 1 282 . 1 1 29 29 SER HB3 H 1 3.513 0.01 . 1 . . . . 29 . . . 6113 1 283 . 1 1 30 30 VAL H H 1 8.383 0.01 . 1 . . . . 30 . . . 6113 1 284 . 1 1 30 30 VAL N N 15 119.96 0.01 . 1 . . . . 30 . . . 6113 1 285 . 1 1 30 30 VAL CA C 13 58.95 0.04 . 1 . . . . 30 . . . 6113 1 286 . 1 1 30 30 VAL HA H 1 4.993 0.01 . 1 . . . . 30 . . . 6113 1 287 . 1 1 30 30 VAL C C 13 174.33 0.5 . 1 . . . . 30 . . . 6113 1 288 . 1 1 30 30 VAL CB C 13 35.08 0.01 . 1 . . . . 30 . . . 6113 1 289 . 1 1 30 30 VAL HB H 1 1.593 0.01 . 1 . . . . 30 . . . 6113 1 290 . 1 1 30 30 VAL CG1 C 13 21.08 0.1 . 1 . . . . 30 . . . 6113 1 291 . 1 1 30 30 VAL HG11 H 1 0.593 0.01 . 1 . . . . 30 . . . 6113 1 292 . 1 1 30 30 VAL HG12 H 1 0.593 0.01 . 1 . . . . 30 . . . 6113 1 293 . 1 1 30 30 VAL HG13 H 1 0.593 0.01 . 1 . . . . 30 . . . 6113 1 294 . 1 1 30 30 VAL CG2 C 13 21.08 0.1 . 1 . . . . 30 . . . 6113 1 295 . 1 1 30 30 VAL HG21 H 1 0.593 0.01 . 1 . . . . 30 . . . 6113 1 296 . 1 1 30 30 VAL HG22 H 1 0.593 0.01 . 1 . . . . 30 . . . 6113 1 297 . 1 1 30 30 VAL HG23 H 1 0.593 0.01 . 1 . . . . 30 . . . 6113 1 298 . 1 1 31 31 GLN H H 1 8.843 0.03 . 1 . . . . 31 . . . 6113 1 299 . 1 1 31 31 GLN N N 15 123.25 0.02 . 1 . . . . 31 . . . 6113 1 300 . 1 1 31 31 GLN CA C 13 54.68 0.01 . 1 . . . . 31 . . . 6113 1 301 . 1 1 31 31 GLN HA H 1 3.643 0.01 . 1 . . . . 31 . . . 6113 1 302 . 1 1 31 31 GLN C C 13 175.59 0.01 . 1 . . . . 31 . . . 6113 1 303 . 1 1 31 31 GLN CB C 13 30.53 0.01 . 1 . . . . 31 . . . 6113 1 304 . 1 1 31 31 GLN HB2 H 1 2.213 0.03 . 1 . . . . 31 . . . 6113 1 305 . 1 1 31 31 GLN HB3 H 1 2.153 0.03 . 1 . . . . 31 . . . 6113 1 306 . 1 1 31 31 GLN CG C 13 33.23 0.04 . 1 . . . . 31 . . . 6113 1 307 . 1 1 31 31 GLN HG2 H 1 1.733 0.01 . 1 . . . . 31 . . . 6113 1 308 . 1 1 31 31 GLN HG3 H 1 1.733 0.01 . 1 . . . . 31 . . . 6113 1 309 . 1 1 32 32 ASN H H 1 9.473 0.03 . 1 . . . . 32 . . . 6113 1 310 . 1 1 32 32 ASN N N 15 127.58 0.02 . 1 . . . . 32 . . . 6113 1 311 . 1 1 32 32 ASN CA C 13 53.82 0.06 . 1 . . . . 32 . . . 6113 1 312 . 1 1 32 32 ASN HA H 1 4.113 0.03 . 1 . . . . 32 . . . 6113 1 313 . 1 1 32 32 ASN C C 13 174.59 0.02 . 1 . . . . 32 . . . 6113 1 314 . 1 1 32 32 ASN CB C 13 36.74 0.03 . 1 . . . . 32 . . . 6113 1 315 . 1 1 32 32 ASN HB2 H 1 2.853 0.03 . 1 . . . . 32 . . . 6113 1 316 . 1 1 32 32 ASN HB3 H 1 2.623 0.03 . 1 . . . . 32 . . . 6113 1 317 . 1 1 32 32 ASN ND2 N 15 112.45 0.5 . 1 . . . . 32 . . . 6113 1 318 . 1 1 32 32 ASN HD21 H 1 7.453 0.01 . 1 . . . . 32 . . . 6113 1 319 . 1 1 32 32 ASN HD22 H 1 6.743 0.01 . 1 . . . . 32 . . . 6113 1 320 . 1 1 33 33 GLY H H 1 8.823 0.01 . 1 . . . . 33 . . . 6113 1 321 . 1 1 33 33 GLY N N 15 101.9 0.04 . 1 . . . . 33 . . . 6113 1 322 . 1 1 33 33 GLY CA C 13 45.41 0.12 . 1 . . . . 33 . . . 6113 1 323 . 1 1 33 33 GLY HA2 H 1 4.123 0.03 . 1 . . . . 33 . . . 6113 1 324 . 1 1 33 33 GLY HA3 H 1 3.023 0.01 . 1 . . . . 33 . . . 6113 1 325 . 1 1 33 33 GLY C C 13 171.43 0.01 . 1 . . . . 33 . . . 6113 1 326 . 1 1 34 34 ILE H H 1 7.493 0.01 . 1 . . . . 34 . . . 6113 1 327 . 1 1 34 34 ILE N N 15 119.13 0.01 . 1 . . . . 34 . . . 6113 1 328 . 1 1 34 34 ILE CA C 13 58.48 0.04 . 1 . . . . 34 . . . 6113 1 329 . 1 1 34 34 ILE HA H 1 4.493 0.03 . 1 . . . . 34 . . . 6113 1 330 . 1 1 34 34 ILE C C 13 176.12 0.5 . 1 . . . . 34 . . . 6113 1 331 . 1 1 34 34 ILE CB C 13 38.72 0.08 . 1 . . . . 34 . . . 6113 1 332 . 1 1 34 34 ILE HB H 1 1.693 0.03 . 1 . . . . 34 . . . 6113 1 333 . 1 1 34 34 ILE CG2 C 13 16.61 0.03 . 1 . . . . 34 . . . 6113 1 334 . 1 1 34 34 ILE HG21 H 1 0.483 0.03 . 1 . . . . 34 . . . 6113 1 335 . 1 1 34 34 ILE HG22 H 1 0.483 0.03 . 1 . . . . 34 . . . 6113 1 336 . 1 1 34 34 ILE HG23 H 1 0.483 0.03 . 1 . . . . 34 . . . 6113 1 337 . 1 1 34 34 ILE CG1 C 13 27.41 0.5 . 1 . . . . 34 . . . 6113 1 338 . 1 1 34 34 ILE HG12 H 1 1.343 0.01 . 1 . . . . 34 . . . 6113 1 339 . 1 1 34 34 ILE HG13 H 1 0.703 0.03 . 1 . . . . 34 . . . 6113 1 340 . 1 1 34 34 ILE CD1 C 13 12.09 0.21 . 1 . . . . 34 . . . 6113 1 341 . 1 1 34 34 ILE HD11 H 1 0.583 0.03 . 1 . . . . 34 . . . 6113 1 342 . 1 1 34 34 ILE HD12 H 1 0.583 0.03 . 1 . . . . 34 . . . 6113 1 343 . 1 1 34 34 ILE HD13 H 1 0.583 0.03 . 1 . . . . 34 . . . 6113 1 344 . 1 1 35 35 ILE H H 1 8.813 0.03 . 1 . . . . 35 . . . 6113 1 345 . 1 1 35 35 ILE N N 15 127.03 0.01 . 1 . . . . 35 . . . 6113 1 346 . 1 1 35 35 ILE CA C 13 61.91 0.04 . 1 . . . . 35 . . . 6113 1 347 . 1 1 35 35 ILE HA H 1 4.213 0.03 . 1 . . . . 35 . . . 6113 1 348 . 1 1 35 35 ILE C C 13 176.15 0.01 . 1 . . . . 35 . . . 6113 1 349 . 1 1 35 35 ILE CB C 13 36.92 0.07 . 1 . . . . 35 . . . 6113 1 350 . 1 1 35 35 ILE HB H 1 1.903 0.03 . 1 . . . . 35 . . . 6113 1 351 . 1 1 35 35 ILE CG2 C 13 18.3 0.5 . 1 . . . . 35 . . . 6113 1 352 . 1 1 35 35 ILE HG21 H 1 0.593 0.03 . 1 . . . . 35 . . . 6113 1 353 . 1 1 35 35 ILE HG22 H 1 0.593 0.03 . 1 . . . . 35 . . . 6113 1 354 . 1 1 35 35 ILE HG23 H 1 0.593 0.03 . 1 . . . . 35 . . . 6113 1 355 . 1 1 35 35 ILE CG1 C 13 27.92 0.09 . 1 . . . . 35 . . . 6113 1 356 . 1 1 35 35 ILE HG12 H 1 1.433 0.01 . 1 . . . . 35 . . . 6113 1 357 . 1 1 35 35 ILE HG13 H 1 0.763 0.03 . 1 . . . . 35 . . . 6113 1 358 . 1 1 35 35 ILE CD1 C 13 13.64 0.02 . 1 . . . . 35 . . . 6113 1 359 . 1 1 35 35 ILE HD11 H 1 0.393 0.03 . 1 . . . . 35 . . . 6113 1 360 . 1 1 35 35 ILE HD12 H 1 0.393 0.03 . 1 . . . . 35 . . . 6113 1 361 . 1 1 35 35 ILE HD13 H 1 0.393 0.03 . 1 . . . . 35 . . . 6113 1 362 . 1 1 36 36 CYS H H 1 8.683 0.01 . 1 . . . . 36 . . . 6113 1 363 . 1 1 36 36 CYS N N 15 126.21 0.01 . 1 . . . . 36 . . . 6113 1 364 . 1 1 36 36 CYS CA C 13 57.81 0.07 . 1 . . . . 36 . . . 6113 1 365 . 1 1 36 36 CYS HA H 1 4.683 0.01 . 1 . . . . 36 . . . 6113 1 366 . 1 1 36 36 CYS C C 13 173.52 0.5 . 1 . . . . 36 . . . 6113 1 367 . 1 1 36 36 CYS CB C 13 29.59 0.05 . 1 . . . . 36 . . . 6113 1 368 . 1 1 36 36 CYS HB2 H 1 2.803 0.01 . 1 . . . . 36 . . . 6113 1 369 . 1 1 36 36 CYS HB3 H 1 2.533 0.03 . 1 . . . . 36 . . . 6113 1 370 . 1 1 37 37 SER H H 1 7.633 0.01 . 1 . . . . 37 . . . 6113 1 371 . 1 1 37 37 SER N N 15 113.78 0.01 . 1 . . . . 37 . . . 6113 1 372 . 1 1 37 37 SER CA C 13 57.37 0.1 . 1 . . . . 37 . . . 6113 1 373 . 1 1 37 37 SER HA H 1 4.223 0.03 . 1 . . . . 37 . . . 6113 1 374 . 1 1 37 37 SER C C 13 171.38 0.5 . 1 . . . . 37 . . . 6113 1 375 . 1 1 37 37 SER CB C 13 63.82 0.05 . 1 . . . . 37 . . . 6113 1 376 . 1 1 37 37 SER HB2 H 1 3.583 0.03 . 1 . . . . 37 . . . 6113 1 377 . 1 1 37 37 SER HB3 H 1 3.583 0.03 . 1 . . . . 37 . . . 6113 1 378 . 1 1 38 38 LEU H H 1 8.203 0.03 . 1 . . . . 38 . . . 6113 1 379 . 1 1 38 38 LEU N N 15 120.85 0.03 . 1 . . . . 38 . . . 6113 1 380 . 1 1 38 38 LEU CA C 13 53.65 0.02 . 1 . . . . 38 . . . 6113 1 381 . 1 1 38 38 LEU HA H 1 4.603 0.01 . 1 . . . . 38 . . . 6113 1 382 . 1 1 38 38 LEU C C 13 175.39 0.01 . 1 . . . . 38 . . . 6113 1 383 . 1 1 38 38 LEU CB C 13 46.29 0.07 . 1 . . . . 38 . . . 6113 1 384 . 1 1 38 38 LEU HB2 H 1 1.383 0.03 . 1 . . . . 38 . . . 6113 1 385 . 1 1 38 38 LEU HB3 H 1 1.013 0.01 . 1 . . . . 38 . . . 6113 1 386 . 1 1 39 39 MET H H 1 8.193 0.03 . 1 . . . . 39 . . . 6113 1 387 . 1 1 39 39 MET N N 15 124.45 0.03 . 1 . . . . 39 . . . 6113 1 388 . 1 1 39 39 MET CA C 13 54.59 0.04 . 1 . . . . 39 . . . 6113 1 389 . 1 1 39 39 MET HA H 1 4.353 0.03 . 1 . . . . 39 . . . 6113 1 390 . 1 1 39 39 MET C C 13 176.34 0.5 . 1 . . . . 39 . . . 6113 1 391 . 1 1 39 39 MET CB C 13 33.23 0.07 . 1 . . . . 39 . . . 6113 1 392 . 1 1 39 39 MET HB2 H 1 2.003 0.01 . 1 . . . . 39 . . . 6113 1 393 . 1 1 39 39 MET HB3 H 1 1.943 0.01 . 1 . . . . 39 . . . 6113 1 394 . 1 1 39 39 MET CG C 13 31.26 0.5 . 1 . . . . 39 . . . 6113 1 395 . 1 1 39 39 MET HG2 H 1 1.773 0.03 . 1 . . . . 39 . . . 6113 1 396 . 1 1 39 39 MET HG3 H 1 1.773 0.03 . 1 . . . . 39 . . . 6113 1 397 . 1 1 40 40 ARG H H 1 8.893 0.01 . 1 . . . . 40 . . . 6113 1 398 . 1 1 40 40 ARG N N 15 129.99 0.01 . 1 . . . . 40 . . . 6113 1 399 . 1 1 40 40 ARG CA C 13 56.79 0.11 . 1 . . . . 40 . . . 6113 1 400 . 1 1 40 40 ARG HA H 1 3.983 0.03 . 1 . . . . 40 . . . 6113 1 401 . 1 1 40 40 ARG C C 13 178.03 0.5 . 1 . . . . 40 . . . 6113 1 402 . 1 1 40 40 ARG CB C 13 28.83 0.07 . 1 . . . . 40 . . . 6113 1 403 . 1 1 40 40 ARG HB2 H 1 1.603 0.03 . 1 . . . . 40 . . . 6113 1 404 . 1 1 40 40 ARG HB3 H 1 1.603 0.03 . 1 . . . . 40 . . . 6113 1 405 . 1 1 40 40 ARG CG C 13 26.29 0.08 . 1 . . . . 40 . . . 6113 1 406 . 1 1 40 40 ARG HG2 H 1 1.583 0.03 . 1 . . . . 40 . . . 6113 1 407 . 1 1 40 40 ARG HG3 H 1 1.413 0.03 . 1 . . . . 40 . . . 6113 1 408 . 1 1 40 40 ARG CD C 13 42.38 0.07 . 1 . . . . 40 . . . 6113 1 409 . 1 1 40 40 ARG HD2 H 1 3.023 0.03 . 1 . . . . 40 . . . 6113 1 410 . 1 1 40 40 ARG HD3 H 1 3.023 0.03 . 1 . . . . 40 . . . 6113 1 411 . 1 1 41 41 GLY H H 1 9.523 0.01 . 1 . . . . 41 . . . 6113 1 412 . 1 1 41 41 GLY N N 15 114.01 0.01 . 1 . . . . 41 . . . 6113 1 413 . 1 1 41 41 GLY CA C 13 45.27 0.1 . 1 . . . . 41 . . . 6113 1 414 . 1 1 41 41 GLY HA2 H 1 3.933 0.03 . 1 . . . . 41 . . . 6113 1 415 . 1 1 41 41 GLY HA3 H 1 3.553 0.03 . 1 . . . . 41 . . . 6113 1 416 . 1 1 41 41 GLY C C 13 174.56 0.01 . 1 . . . . 41 . . . 6113 1 417 . 1 1 42 42 GLY H H 1 7.473 0.01 . 1 . . . . 42 . . . 6113 1 418 . 1 1 42 42 GLY N N 15 105.45 0.02 . 1 . . . . 42 . . . 6113 1 419 . 1 1 42 42 GLY CA C 13 44.44 0.18 . 1 . . . . 42 . . . 6113 1 420 . 1 1 42 42 GLY HA2 H 1 4.233 0.03 . 1 . . . . 42 . . . 6113 1 421 . 1 1 42 42 GLY HA3 H 1 3.773 0.03 . 1 . . . . 42 . . . 6113 1 422 . 1 1 42 42 GLY C C 13 174 0.5 . 1 . . . . 42 . . . 6113 1 423 . 1 1 43 43 ILE H H 1 8.473 0.01 . 1 . . . . 43 . . . 6113 1 424 . 1 1 43 43 ILE N N 15 112.99 0.03 . 1 . . . . 43 . . . 6113 1 425 . 1 1 43 43 ILE CA C 13 64.86 0.11 . 1 . . . . 43 . . . 6113 1 426 . 1 1 43 43 ILE HA H 1 3.693 0.03 . 1 . . . . 43 . . . 6113 1 427 . 1 1 43 43 ILE C C 13 178.6 0.5 . 1 . . . . 43 . . . 6113 1 428 . 1 1 43 43 ILE CB C 13 37.18 0.05 . 1 . . . . 43 . . . 6113 1 429 . 1 1 43 43 ILE HB H 1 1.803 0.03 . 1 . . . . 43 . . . 6113 1 430 . 1 1 43 43 ILE CG2 C 13 17.89 0.03 . 1 . . . . 43 . . . 6113 1 431 . 1 1 43 43 ILE HG21 H 1 0.943 0.03 . 1 . . . . 43 . . . 6113 1 432 . 1 1 43 43 ILE HG22 H 1 0.943 0.03 . 1 . . . . 43 . . . 6113 1 433 . 1 1 43 43 ILE HG23 H 1 0.943 0.03 . 1 . . . . 43 . . . 6113 1 434 . 1 1 43 43 ILE CG1 C 13 26.07 0.07 . 1 . . . . 43 . . . 6113 1 435 . 1 1 43 43 ILE HG12 H 1 1.373 0.03 . 1 . . . . 43 . . . 6113 1 436 . 1 1 43 43 ILE HG13 H 1 1.263 0.03 . 1 . . . . 43 . . . 6113 1 437 . 1 1 43 43 ILE CD1 C 13 13.84 0.06 . 1 . . . . 43 . . . 6113 1 438 . 1 1 43 43 ILE HD11 H 1 0.723 0.03 . 1 . . . . 43 . . . 6113 1 439 . 1 1 43 43 ILE HD12 H 1 0.723 0.03 . 1 . . . . 43 . . . 6113 1 440 . 1 1 43 43 ILE HD13 H 1 0.723 0.03 . 1 . . . . 43 . . . 6113 1 441 . 1 1 44 44 ALA H H 1 7.843 0.01 . 1 . . . . 44 . . . 6113 1 442 . 1 1 44 44 ALA N N 15 123.17 0.02 . 1 . . . . 44 . . . 6113 1 443 . 1 1 44 44 ALA CA C 13 54.24 0.05 . 1 . . . . 44 . . . 6113 1 444 . 1 1 44 44 ALA HA H 1 3.843 0.01 . 1 . . . . 44 . . . 6113 1 445 . 1 1 44 44 ALA C C 13 178.4 0.5 . 1 . . . . 44 . . . 6113 1 446 . 1 1 44 44 ALA CB C 13 18.26 0.02 . 1 . . . . 44 . . . 6113 1 447 . 1 1 44 44 ALA HB1 H 1 1.213 0.01 . 1 . . . . 44 . . . 6113 1 448 . 1 1 44 44 ALA HB2 H 1 1.213 0.01 . 1 . . . . 44 . . . 6113 1 449 . 1 1 44 44 ALA HB3 H 1 1.213 0.01 . 1 . . . . 44 . . . 6113 1 450 . 1 1 45 45 GLU H H 1 8.793 0.01 . 1 . . . . 45 . . . 6113 1 451 . 1 1 45 45 GLU N N 15 121.42 0.01 . 1 . . . . 45 . . . 6113 1 452 . 1 1 45 45 GLU CA C 13 59.27 0.06 . 1 . . . . 45 . . . 6113 1 453 . 1 1 45 45 GLU HA H 1 3.713 0.03 . 1 . . . . 45 . . . 6113 1 454 . 1 1 45 45 GLU C C 13 180.64 0.5 . 1 . . . . 45 . . . 6113 1 455 . 1 1 45 45 GLU CB C 13 29.38 0.1 . 1 . . . . 45 . . . 6113 1 456 . 1 1 45 45 GLU HB2 H 1 1.963 0.01 . 1 . . . . 45 . . . 6113 1 457 . 1 1 45 45 GLU HB3 H 1 1.843 0.01 . 1 . . . . 45 . . . 6113 1 458 . 1 1 45 45 GLU CG C 13 36.49 0.5 . 1 . . . . 45 . . . 6113 1 459 . 1 1 45 45 GLU HG2 H 1 2.023 0.03 . 1 . . . . 45 . . . 6113 1 460 . 1 1 45 45 GLU HG3 H 1 2.023 0.03 . 1 . . . . 45 . . . 6113 1 461 . 1 1 46 46 ARG H H 1 7.973 0.03 . 1 . . . . 46 . . . 6113 1 462 . 1 1 46 46 ARG N N 15 117.66 0.01 . 1 . . . . 46 . . . 6113 1 463 . 1 1 46 46 ARG CA C 13 58.5 0.1 . 1 . . . . 46 . . . 6113 1 464 . 1 1 46 46 ARG HA H 1 3.863 0.03 . 1 . . . . 46 . . . 6113 1 465 . 1 1 46 46 ARG C C 13 177.38 0.5 . 1 . . . . 46 . . . 6113 1 466 . 1 1 46 46 ARG CB C 13 29.75 0.03 . 1 . . . . 46 . . . 6113 1 467 . 1 1 46 46 ARG HB2 H 1 1.653 0.01 . 1 . . . . 46 . . . 6113 1 468 . 1 1 46 46 ARG HB3 H 1 1.513 0.03 . 1 . . . . 46 . . . 6113 1 469 . 1 1 46 46 ARG CG C 13 27.51 0.02 . 1 . . . . 46 . . . 6113 1 470 . 1 1 46 46 ARG HG2 H 1 1.523 0.03 . 1 . . . . 46 . . . 6113 1 471 . 1 1 46 46 ARG HG3 H 1 1.333 0.03 . 1 . . . . 46 . . . 6113 1 472 . 1 1 46 46 ARG CD C 13 42.88 0.05 . 1 . . . . 46 . . . 6113 1 473 . 1 1 46 46 ARG HD2 H 1 2.953 0.01 . 1 . . . . 46 . . . 6113 1 474 . 1 1 46 46 ARG HD3 H 1 2.953 0.01 . 1 . . . . 46 . . . 6113 1 475 . 1 1 47 47 GLY H H 1 7.373 0.01 . 1 . . . . 47 . . . 6113 1 476 . 1 1 47 47 GLY N N 15 104.33 0.03 . 1 . . . . 47 . . . 6113 1 477 . 1 1 47 47 GLY CA C 13 45.19 0.11 . 1 . . . . 47 . . . 6113 1 478 . 1 1 47 47 GLY HA2 H 1 4.153 0.03 . 1 . . . . 47 . . . 6113 1 479 . 1 1 47 47 GLY HA3 H 1 3.333 0.03 . 1 . . . . 47 . . . 6113 1 480 . 1 1 47 47 GLY C C 13 173.23 0.5 . 1 . . . . 47 . . . 6113 1 481 . 1 1 48 48 GLY H H 1 7.213 0.03 . 1 . . . . 48 . . . 6113 1 482 . 1 1 48 48 GLY N N 15 104.12 0.01 . 1 . . . . 48 . . . 6113 1 483 . 1 1 48 48 GLY CA C 13 44.42 0.04 . 1 . . . . 48 . . . 6113 1 484 . 1 1 48 48 GLY HA2 H 1 4.113 0.01 . 1 . . . . 48 . . . 6113 1 485 . 1 1 48 48 GLY HA3 H 1 3.353 0.01 . 1 . . . . 48 . . . 6113 1 486 . 1 1 48 48 GLY C C 13 174.54 0.5 . 1 . . . . 48 . . . 6113 1 487 . 1 1 49 49 VAL H H 1 7.353 0.03 . 1 . . . . 49 . . . 6113 1 488 . 1 1 49 49 VAL N N 15 120.05 0.03 . 1 . . . . 49 . . . 6113 1 489 . 1 1 49 49 VAL CA C 13 63.52 0.05 . 1 . . . . 49 . . . 6113 1 490 . 1 1 49 49 VAL HA H 1 3.143 0.01 . 1 . . . . 49 . . . 6113 1 491 . 1 1 49 49 VAL C C 13 174.02 0.5 . 1 . . . . 49 . . . 6113 1 492 . 1 1 49 49 VAL CB C 13 30.23 0.02 . 1 . . . . 49 . . . 6113 1 493 . 1 1 49 49 VAL HB H 1 1.023 0.03 . 1 . . . . 49 . . . 6113 1 494 . 1 1 49 49 VAL CG1 C 13 23.73 0.08 . 1 . . . . 49 . . . 6113 1 495 . 1 1 49 49 VAL HG11 H 1 0.243 0.01 . 1 . . . . 49 . . . 6113 1 496 . 1 1 49 49 VAL HG12 H 1 0.243 0.01 . 1 . . . . 49 . . . 6113 1 497 . 1 1 49 49 VAL HG13 H 1 0.243 0.01 . 1 . . . . 49 . . . 6113 1 498 . 1 1 49 49 VAL CG2 C 13 22.39 0.02 . 1 . . . . 49 . . . 6113 1 499 . 1 1 49 49 VAL HG21 H 1 0.043 0.03 . 1 . . . . 49 . . . 6113 1 500 . 1 1 49 49 VAL HG22 H 1 0.043 0.03 . 1 . . . . 49 . . . 6113 1 501 . 1 1 49 49 VAL HG23 H 1 0.043 0.03 . 1 . . . . 49 . . . 6113 1 502 . 1 1 50 50 ARG H H 1 7.363 0.03 . 1 . . . . 50 . . . 6113 1 503 . 1 1 50 50 ARG N N 15 124.8 0.02 . 1 . . . . 50 . . . 6113 1 504 . 1 1 50 50 ARG CA C 13 52.81 0.12 . 1 . . . . 50 . . . 6113 1 505 . 1 1 50 50 ARG HA H 1 4.133 0.03 . 1 . . . . 50 . . . 6113 1 506 . 1 1 50 50 ARG C C 13 174.83 0.01 . 1 . . . . 50 . . . 6113 1 507 . 1 1 50 50 ARG CB C 13 31.12 0.01 . 1 . . . . 50 . . . 6113 1 508 . 1 1 50 50 ARG HB2 H 1 0.943 0.01 . 1 . . . . 50 . . . 6113 1 509 . 1 1 50 50 ARG HB3 H 1 0.123 0.01 . 1 . . . . 50 . . . 6113 1 510 . 1 1 50 50 ARG CG C 13 26.02 0.02 . 1 . . . . 50 . . . 6113 1 511 . 1 1 50 50 ARG HG2 H 1 1.033 0.03 . 1 . . . . 50 . . . 6113 1 512 . 1 1 50 50 ARG HG3 H 1 1.033 0.03 . 1 . . . . 50 . . . 6113 1 513 . 1 1 50 50 ARG CD C 13 42.58 0.03 . 1 . . . . 50 . . . 6113 1 514 . 1 1 50 50 ARG HD2 H 1 2.663 0.01 . 1 . . . . 50 . . . 6113 1 515 . 1 1 50 50 ARG HD3 H 1 2.573 0.03 . 1 . . . . 50 . . . 6113 1 516 . 1 1 51 51 VAL H H 1 7.973 0.01 . 1 . . . . 51 . . . 6113 1 517 . 1 1 51 51 VAL N N 15 119.34 0.04 . 1 . . . . 51 . . . 6113 1 518 . 1 1 51 51 VAL CA C 13 63.17 0.09 . 1 . . . . 51 . . . 6113 1 519 . 1 1 51 51 VAL HA H 1 3.223 0.01 . 1 . . . . 51 . . . 6113 1 520 . 1 1 51 51 VAL C C 13 176.77 0.02 . 1 . . . . 51 . . . 6113 1 521 . 1 1 51 51 VAL CB C 13 31.21 0.03 . 1 . . . . 51 . . . 6113 1 522 . 1 1 51 51 VAL HB H 1 1.633 0.03 . 1 . . . . 51 . . . 6113 1 523 . 1 1 51 51 VAL CG1 C 13 22.48 0.09 . 1 . . . . 51 . . . 6113 1 524 . 1 1 51 51 VAL HG11 H 1 0.673 0.01 . 1 . . . . 51 . . . 6113 1 525 . 1 1 51 51 VAL HG12 H 1 0.673 0.01 . 1 . . . . 51 . . . 6113 1 526 . 1 1 51 51 VAL HG13 H 1 0.673 0.01 . 1 . . . . 51 . . . 6113 1 527 . 1 1 51 51 VAL CG2 C 13 20.83 0.08 . 1 . . . . 51 . . . 6113 1 528 . 1 1 51 51 VAL HG21 H 1 0.643 0.01 . 1 . . . . 51 . . . 6113 1 529 . 1 1 51 51 VAL HG22 H 1 0.643 0.01 . 1 . . . . 51 . . . 6113 1 530 . 1 1 51 51 VAL HG23 H 1 0.643 0.01 . 1 . . . . 51 . . . 6113 1 531 . 1 1 52 52 GLY H H 1 8.753 0.03 . 1 . . . . 52 . . . 6113 1 532 . 1 1 52 52 GLY N N 15 112.22 0.01 . 1 . . . . 52 . . . 6113 1 533 . 1 1 52 52 GLY CA C 13 44.53 0.05 . 1 . . . . 52 . . . 6113 1 534 . 1 1 52 52 GLY HA2 H 1 4.173 0.01 . 1 . . . . 52 . . . 6113 1 535 . 1 1 52 52 GLY HA3 H 1 3.423 0.01 . 1 . . . . 52 . . . 6113 1 536 . 1 1 52 52 GLY C C 13 174.06 0.5 . 1 . . . . 52 . . . 6113 1 537 . 1 1 53 53 HIS H H 1 7.233 0.01 . 1 . . . . 53 . . . 6113 1 538 . 1 1 53 53 HIS N N 15 117.79 0.01 . 1 . . . . 53 . . . 6113 1 539 . 1 1 53 53 HIS CA C 13 55.66 0.07 . 1 . . . . 53 . . . 6113 1 540 . 1 1 53 53 HIS HA H 1 4.663 0.01 . 1 . . . . 53 . . . 6113 1 541 . 1 1 53 53 HIS C C 13 174.02 0.5 . 1 . . . . 53 . . . 6113 1 542 . 1 1 53 53 HIS CB C 13 33.71 0.01 . 1 . . . . 53 . . . 6113 1 543 . 1 1 53 53 HIS HB2 H 1 2.993 0.01 . 1 . . . . 53 . . . 6113 1 544 . 1 1 53 53 HIS HB3 H 1 2.533 0.01 . 1 . . . . 53 . . . 6113 1 545 . 1 1 54 54 ARG H H 1 9.263 0.01 . 1 . . . . 54 . . . 6113 1 546 . 1 1 54 54 ARG N N 15 119.73 0.01 . 1 . . . . 54 . . . 6113 1 547 . 1 1 54 54 ARG CA C 13 53.77 0.07 . 1 . . . . 54 . . . 6113 1 548 . 1 1 54 54 ARG HA H 1 4.753 0.01 . 1 . . . . 54 . . . 6113 1 549 . 1 1 54 54 ARG C C 13 175.89 0.5 . 1 . . . . 54 . . . 6113 1 550 . 1 1 54 54 ARG CB C 13 32.33 0.04 . 1 . . . . 54 . . . 6113 1 551 . 1 1 54 54 ARG HB2 H 1 1.413 0.01 . 1 . . . . 54 . . . 6113 1 552 . 1 1 54 54 ARG HB3 H 1 1.413 0.01 . 1 . . . . 54 . . . 6113 1 553 . 1 1 54 54 ARG CG C 13 27.15 0.5 . 1 . . . . 54 . . . 6113 1 554 . 1 1 54 54 ARG HG2 H 1 1.323 0.03 . 1 . . . . 54 . . . 6113 1 555 . 1 1 54 54 ARG HG3 H 1 1.143 0.03 . 1 . . . . 54 . . . 6113 1 556 . 1 1 54 54 ARG CD C 13 43.26 0.5 . 1 . . . . 54 . . . 6113 1 557 . 1 1 54 54 ARG HD2 H 1 3.063 0.03 . 1 . . . . 54 . . . 6113 1 558 . 1 1 54 54 ARG HD3 H 1 2.853 0.03 . 1 . . . . 54 . . . 6113 1 559 . 1 1 54 54 ARG NE N 15 113.49 0.5 . 1 . . . . 54 . . . 6113 1 560 . 1 1 54 54 ARG HE H 1 7.273 0.03 . 1 . . . . 54 . . . 6113 1 561 . 1 1 55 55 ILE H H 1 8.603 0.03 . 1 . . . . 55 . . . 6113 1 562 . 1 1 55 55 ILE N N 15 124.4 0.02 . 1 . . . . 55 . . . 6113 1 563 . 1 1 55 55 ILE CA C 13 62.27 0.12 . 1 . . . . 55 . . . 6113 1 564 . 1 1 55 55 ILE HA H 1 3.773 0.03 . 1 . . . . 55 . . . 6113 1 565 . 1 1 55 55 ILE C C 13 174.73 0.5 . 1 . . . . 55 . . . 6113 1 566 . 1 1 55 55 ILE CB C 13 38.54 0.05 . 1 . . . . 55 . . . 6113 1 567 . 1 1 55 55 ILE HB H 1 1.413 0.03 . 1 . . . . 55 . . . 6113 1 568 . 1 1 55 55 ILE CG2 C 13 18.57 0.1 . 1 . . . . 55 . . . 6113 1 569 . 1 1 55 55 ILE HG21 H 1 0.623 0.03 . 1 . . . . 55 . . . 6113 1 570 . 1 1 55 55 ILE HG22 H 1 0.623 0.03 . 1 . . . . 55 . . . 6113 1 571 . 1 1 55 55 ILE HG23 H 1 0.623 0.03 . 1 . . . . 55 . . . 6113 1 572 . 1 1 55 55 ILE CG1 C 13 27.17 0.15 . 1 . . . . 55 . . . 6113 1 573 . 1 1 55 55 ILE HG12 H 1 1.563 0.03 . 1 . . . . 55 . . . 6113 1 574 . 1 1 55 55 ILE HG13 H 1 1.563 0.03 . 1 . . . . 55 . . . 6113 1 575 . 1 1 55 55 ILE CD1 C 13 14.68 0.03 . 1 . . . . 55 . . . 6113 1 576 . 1 1 55 55 ILE HD11 H 1 0.643 0.03 . 1 . . . . 55 . . . 6113 1 577 . 1 1 55 55 ILE HD12 H 1 0.643 0.03 . 1 . . . . 55 . . . 6113 1 578 . 1 1 55 55 ILE HD13 H 1 0.643 0.03 . 1 . . . . 55 . . . 6113 1 579 . 1 1 56 56 ILE H H 1 8.583 0.03 . 1 . . . . 56 . . . 6113 1 580 . 1 1 56 56 ILE N N 15 119.19 0.02 . 1 . . . . 56 . . . 6113 1 581 . 1 1 56 56 ILE CA C 13 60.42 0.06 . 1 . . . . 56 . . . 6113 1 582 . 1 1 56 56 ILE HA H 1 4.303 0.03 . 1 . . . . 56 . . . 6113 1 583 . 1 1 56 56 ILE C C 13 176.89 0.01 . 1 . . . . 56 . . . 6113 1 584 . 1 1 56 56 ILE CB C 13 38.57 0.06 . 1 . . . . 56 . . . 6113 1 585 . 1 1 56 56 ILE HB H 1 1.653 0.01 . 1 . . . . 56 . . . 6113 1 586 . 1 1 56 56 ILE CG2 C 13 17.38 0.04 . 1 . . . . 56 . . . 6113 1 587 . 1 1 56 56 ILE HG21 H 1 0.593 0.03 . 1 . . . . 56 . . . 6113 1 588 . 1 1 56 56 ILE HG22 H 1 0.593 0.03 . 1 . . . . 56 . . . 6113 1 589 . 1 1 56 56 ILE HG23 H 1 0.593 0.03 . 1 . . . . 56 . . . 6113 1 590 . 1 1 56 56 ILE CG1 C 13 26.69 0.02 . 1 . . . . 56 . . . 6113 1 591 . 1 1 56 56 ILE HG12 H 1 1.003 0.01 . 1 . . . . 56 . . . 6113 1 592 . 1 1 56 56 ILE HG13 H 1 0.633 0.01 . 1 . . . . 56 . . . 6113 1 593 . 1 1 56 56 ILE CD1 C 13 13.1 0.09 . 1 . . . . 56 . . . 6113 1 594 . 1 1 56 56 ILE HD11 H 1 0.533 0.03 . 1 . . . . 56 . . . 6113 1 595 . 1 1 56 56 ILE HD12 H 1 0.533 0.03 . 1 . . . . 56 . . . 6113 1 596 . 1 1 56 56 ILE HD13 H 1 0.533 0.03 . 1 . . . . 56 . . . 6113 1 597 . 1 1 57 57 GLU H H 1 7.583 0.03 . 1 . . . . 57 . . . 6113 1 598 . 1 1 57 57 GLU N N 15 123.2 0.01 . 1 . . . . 57 . . . 6113 1 599 . 1 1 57 57 GLU CA C 13 55.32 0.1 . 1 . . . . 57 . . . 6113 1 600 . 1 1 57 57 GLU HA H 1 4.993 0.01 . 1 . . . . 57 . . . 6113 1 601 . 1 1 57 57 GLU C C 13 174.55 0.5 . 1 . . . . 57 . . . 6113 1 602 . 1 1 57 57 GLU CB C 13 35.73 0.1 . 1 . . . . 57 . . . 6113 1 603 . 1 1 57 57 GLU HB2 H 1 1.673 0.03 . 1 . . . . 57 . . . 6113 1 604 . 1 1 57 57 GLU HB3 H 1 1.523 0.01 . 1 . . . . 57 . . . 6113 1 605 . 1 1 57 57 GLU CG C 13 36.88 0.08 . 1 . . . . 57 . . . 6113 1 606 . 1 1 57 57 GLU HG2 H 1 1.673 0.03 . 1 . . . . 57 . . . 6113 1 607 . 1 1 57 57 GLU HG3 H 1 1.593 0.03 . 1 . . . . 57 . . . 6113 1 608 . 1 1 58 58 ILE H H 1 8.333 0.03 . 1 . . . . 58 . . . 6113 1 609 . 1 1 58 58 ILE N N 15 120.77 0.02 . 1 . . . . 58 . . . 6113 1 610 . 1 1 58 58 ILE CA C 13 60.6 0.13 . 1 . . . . 58 . . . 6113 1 611 . 1 1 58 58 ILE HA H 1 4.503 0.01 . 1 . . . . 58 . . . 6113 1 612 . 1 1 58 58 ILE C C 13 175.7 0.5 . 1 . . . . 58 . . . 6113 1 613 . 1 1 58 58 ILE CB C 13 40.91 0.03 . 1 . . . . 58 . . . 6113 1 614 . 1 1 58 58 ILE HB H 1 1.373 0.03 . 1 . . . . 58 . . . 6113 1 615 . 1 1 58 58 ILE CG2 C 13 16.42 0.07 . 1 . . . . 58 . . . 6113 1 616 . 1 1 58 58 ILE HG21 H 1 0.553 0.03 . 1 . . . . 58 . . . 6113 1 617 . 1 1 58 58 ILE HG22 H 1 0.553 0.03 . 1 . . . . 58 . . . 6113 1 618 . 1 1 58 58 ILE HG23 H 1 0.553 0.03 . 1 . . . . 58 . . . 6113 1 619 . 1 1 58 58 ILE CG1 C 13 27.39 0.08 . 1 . . . . 58 . . . 6113 1 620 . 1 1 58 58 ILE HG12 H 1 1.333 0.03 . 1 . . . . 58 . . . 6113 1 621 . 1 1 58 58 ILE HG13 H 1 0.673 0.01 . 1 . . . . 58 . . . 6113 1 622 . 1 1 58 58 ILE CD1 C 13 14.44 0.5 . 1 . . . . 58 . . . 6113 1 623 . 1 1 58 58 ILE HD11 H 1 0.553 0.11 . 1 . . . . 58 . . . 6113 1 624 . 1 1 58 58 ILE HD12 H 1 0.553 0.11 . 1 . . . . 58 . . . 6113 1 625 . 1 1 58 58 ILE HD13 H 1 0.553 0.11 . 1 . . . . 58 . . . 6113 1 626 . 1 1 59 59 ASN H H 1 10.123 0.01 . 1 . . . . 59 . . . 6113 1 627 . 1 1 59 59 ASN N N 15 128.6 0.02 . 1 . . . . 59 . . . 6113 1 628 . 1 1 59 59 ASN CA C 13 54 0.21 . 1 . . . . 59 . . . 6113 1 629 . 1 1 59 59 ASN HA H 1 4.363 0.03 . 1 . . . . 59 . . . 6113 1 630 . 1 1 59 59 ASN C C 13 175.27 0.01 . 1 . . . . 59 . . . 6113 1 631 . 1 1 59 59 ASN CB C 13 36.46 0.02 . 1 . . . . 59 . . . 6113 1 632 . 1 1 59 59 ASN HB2 H 1 2.963 0.03 . 1 . . . . 59 . . . 6113 1 633 . 1 1 59 59 ASN HB3 H 1 2.593 0.01 . 1 . . . . 59 . . . 6113 1 634 . 1 1 59 59 ASN ND2 N 15 109.13 0.01 . 1 . . . . 59 . . . 6113 1 635 . 1 1 59 59 ASN HD21 H 1 7.653 0.01 . 1 . . . . 59 . . . 6113 1 636 . 1 1 59 59 ASN HD22 H 1 6.523 0.01 . 1 . . . . 59 . . . 6113 1 637 . 1 1 60 60 GLY H H 1 8.713 0.01 . 1 . . . . 60 . . . 6113 1 638 . 1 1 60 60 GLY N N 15 102.89 0.04 . 1 . . . . 60 . . . 6113 1 639 . 1 1 60 60 GLY CA C 13 44.98 0.09 . 1 . . . . 60 . . . 6113 1 640 . 1 1 60 60 GLY HA2 H 1 3.873 0.01 . 1 . . . . 60 . . . 6113 1 641 . 1 1 60 60 GLY HA3 H 1 3.353 0.01 . 1 . . . . 60 . . . 6113 1 642 . 1 1 60 60 GLY C C 13 173.08 0.02 . 1 . . . . 60 . . . 6113 1 643 . 1 1 61 61 GLN H H 1 7.753 0.01 . 1 . . . . 61 . . . 6113 1 644 . 1 1 61 61 GLN N N 15 119.36 0.03 . 1 . . . . 61 . . . 6113 1 645 . 1 1 61 61 GLN CA C 13 53.14 0.07 . 1 . . . . 61 . . . 6113 1 646 . 1 1 61 61 GLN HA H 1 4.323 0.03 . 1 . . . . 61 . . . 6113 1 647 . 1 1 61 61 GLN C C 13 174.76 0.01 . 1 . . . . 61 . . . 6113 1 648 . 1 1 61 61 GLN CB C 13 29.76 0.06 . 1 . . . . 61 . . . 6113 1 649 . 1 1 61 61 GLN HB2 H 1 1.893 0.03 . 1 . . . . 61 . . . 6113 1 650 . 1 1 61 61 GLN HB3 H 1 1.783 0.01 . 1 . . . . 61 . . . 6113 1 651 . 1 1 61 61 GLN CG C 13 32.77 0.1 . 1 . . . . 61 . . . 6113 1 652 . 1 1 61 61 GLN HG2 H 1 2.113 0.01 . 1 . . . . 61 . . . 6113 1 653 . 1 1 61 61 GLN HG3 H 1 2.043 0.01 . 1 . . . . 61 . . . 6113 1 654 . 1 1 61 61 GLN NE2 N 15 111.03 0.01 . 1 . . . . 61 . . . 6113 1 655 . 1 1 61 61 GLN HE21 H 1 7.363 0.01 . 1 . . . . 61 . . . 6113 1 656 . 1 1 61 61 GLN HE22 H 1 6.613 0.03 . 1 . . . . 61 . . . 6113 1 657 . 1 1 62 62 SER H H 1 8.803 0.01 . 1 . . . . 62 . . . 6113 1 658 . 1 1 62 62 SER N N 15 119.5 0.5 . 1 . . . . 62 . . . 6113 1 659 . 1 1 62 62 SER CA C 13 58.11 0.05 . 1 . . . . 62 . . . 6113 1 660 . 1 1 62 62 SER HA H 1 4.443 0.03 . 1 . . . . 62 . . . 6113 1 661 . 1 1 62 62 SER C C 13 176.92 0.02 . 1 . . . . 62 . . . 6113 1 662 . 1 1 62 62 SER CB C 13 62.38 0.05 . 1 . . . . 62 . . . 6113 1 663 . 1 1 62 62 SER HB2 H 1 3.853 0.01 . 1 . . . . 62 . . . 6113 1 664 . 1 1 62 62 SER HB3 H 1 3.613 0.03 . 1 . . . . 62 . . . 6113 1 665 . 1 1 63 63 VAL H H 1 7.813 0.03 . 1 . . . . 63 . . . 6113 1 666 . 1 1 63 63 VAL N N 15 118.14 0.02 . 1 . . . . 63 . . . 6113 1 667 . 1 1 63 63 VAL CA C 13 59.44 0.12 . 1 . . . . 63 . . . 6113 1 668 . 1 1 63 63 VAL HA H 1 5.023 0.01 . 1 . . . . 63 . . . 6113 1 669 . 1 1 63 63 VAL C C 13 176.57 0.01 . 1 . . . . 63 . . . 6113 1 670 . 1 1 63 63 VAL CB C 13 30.84 0.03 . 1 . . . . 63 . . . 6113 1 671 . 1 1 63 63 VAL HB H 1 2.293 0.03 . 1 . . . . 63 . . . 6113 1 672 . 1 1 63 63 VAL CG1 C 13 20.07 0.16 . 1 . . . . 63 . . . 6113 1 673 . 1 1 63 63 VAL HG11 H 1 0.593 0.01 . 1 . . . . 63 . . . 6113 1 674 . 1 1 63 63 VAL HG12 H 1 0.593 0.01 . 1 . . . . 63 . . . 6113 1 675 . 1 1 63 63 VAL HG13 H 1 0.593 0.01 . 1 . . . . 63 . . . 6113 1 676 . 1 1 63 63 VAL CG2 C 13 18.59 0.04 . 1 . . . . 63 . . . 6113 1 677 . 1 1 63 63 VAL HG21 H 1 0.273 0.01 . 1 . . . . 63 . . . 6113 1 678 . 1 1 63 63 VAL HG22 H 1 0.273 0.01 . 1 . . . . 63 . . . 6113 1 679 . 1 1 63 63 VAL HG23 H 1 0.273 0.01 . 1 . . . . 63 . . . 6113 1 680 . 1 1 64 64 VAL H H 1 7.173 0.01 . 1 . . . . 64 . . . 6113 1 681 . 1 1 64 64 VAL N N 15 120.05 0.01 . 1 . . . . 64 . . . 6113 1 682 . 1 1 64 64 VAL CA C 13 64.59 0.09 . 1 . . . . 64 . . . 6113 1 683 . 1 1 64 64 VAL HA H 1 3.733 0.03 . 1 . . . . 64 . . . 6113 1 684 . 1 1 64 64 VAL C C 13 175.94 0.5 . 1 . . . . 64 . . . 6113 1 685 . 1 1 64 64 VAL CB C 13 31.55 0.04 . 1 . . . . 64 . . . 6113 1 686 . 1 1 64 64 VAL HB H 1 1.833 0.03 . 1 . . . . 64 . . . 6113 1 687 . 1 1 64 64 VAL CG1 C 13 20.92 0.05 . 1 . . . . 64 . . . 6113 1 688 . 1 1 64 64 VAL HG11 H 1 0.843 0.03 . 1 . . . . 64 . . . 6113 1 689 . 1 1 64 64 VAL HG12 H 1 0.843 0.03 . 1 . . . . 64 . . . 6113 1 690 . 1 1 64 64 VAL HG13 H 1 0.843 0.03 . 1 . . . . 64 . . . 6113 1 691 . 1 1 64 64 VAL CG2 C 13 20.88 0.07 . 1 . . . . 64 . . . 6113 1 692 . 1 1 64 64 VAL HG21 H 1 0.803 0.01 . 1 . . . . 64 . . . 6113 1 693 . 1 1 64 64 VAL HG22 H 1 0.803 0.01 . 1 . . . . 64 . . . 6113 1 694 . 1 1 64 64 VAL HG23 H 1 0.803 0.01 . 1 . . . . 64 . . . 6113 1 695 . 1 1 65 65 ALA H H 1 8.433 0.01 . 1 . . . . 65 . . . 6113 1 696 . 1 1 65 65 ALA N N 15 122.88 0.02 . 1 . . . . 65 . . . 6113 1 697 . 1 1 65 65 ALA CA C 13 50.74 0.01 . 1 . . . . 65 . . . 6113 1 698 . 1 1 65 65 ALA HA H 1 4.313 0.01 . 1 . . . . 65 . . . 6113 1 699 . 1 1 65 65 ALA C C 13 176.46 0.01 . 1 . . . . 65 . . . 6113 1 700 . 1 1 65 65 ALA CB C 13 17.95 0.03 . 1 . . . . 65 . . . 6113 1 701 . 1 1 65 65 ALA HB1 H 1 1.123 0.03 . 1 . . . . 65 . . . 6113 1 702 . 1 1 65 65 ALA HB2 H 1 1.123 0.03 . 1 . . . . 65 . . . 6113 1 703 . 1 1 65 65 ALA HB3 H 1 1.123 0.03 . 1 . . . . 65 . . . 6113 1 704 . 1 1 66 66 THR H H 1 7.063 0.03 . 1 . . . . 66 . . . 6113 1 705 . 1 1 66 66 THR N N 15 118.73 0.02 . 1 . . . . 66 . . . 6113 1 706 . 1 1 66 66 THR CA C 13 60.59 0.03 . 1 . . . . 66 . . . 6113 1 707 . 1 1 66 66 THR HA H 1 4.313 0.03 . 1 . . . . 66 . . . 6113 1 708 . 1 1 66 66 THR C C 13 171.36 0.5 . 1 . . . . 66 . . . 6113 1 709 . 1 1 66 66 THR CB C 13 70.27 0.12 . 1 . . . . 66 . . . 6113 1 710 . 1 1 66 66 THR HB H 1 3.673 0.03 . 1 . . . . 66 . . . 6113 1 711 . 1 1 67 67 PRO CA C 13 62.52 0.08 . 1 . . . . 67 . . . 6113 1 712 . 1 1 67 67 PRO HA H 1 4.213 0.03 . 1 . . . . 67 . . . 6113 1 713 . 1 1 67 67 PRO CB C 13 32.7 0.03 . 1 . . . . 67 . . . 6113 1 714 . 1 1 67 67 PRO HB2 H 1 2.333 0.01 . 1 . . . . 67 . . . 6113 1 715 . 1 1 67 67 PRO HB3 H 1 1.763 0.01 . 1 . . . . 67 . . . 6113 1 716 . 1 1 67 67 PRO CG C 13 27.45 0.04 . 1 . . . . 67 . . . 6113 1 717 . 1 1 67 67 PRO HG2 H 1 1.883 0.01 . 1 . . . . 67 . . . 6113 1 718 . 1 1 67 67 PRO HG3 H 1 1.883 0.01 . 1 . . . . 67 . . . 6113 1 719 . 1 1 67 67 PRO CD C 13 51.2 0.04 . 1 . . . . 67 . . . 6113 1 720 . 1 1 67 67 PRO HD2 H 1 3.813 0.03 . 1 . . . . 67 . . . 6113 1 721 . 1 1 67 67 PRO HD3 H 1 3.453 0.03 . 1 . . . . 67 . . . 6113 1 722 . 1 1 68 68 HIS H H 1 8.723 0.03 . 1 . . . . 68 . . . 6113 1 723 . 1 1 68 68 HIS N N 15 122.89 0.04 . 1 . . . . 68 . . . 6113 1 724 . 1 1 68 68 HIS CA C 13 59.9 0.08 . 1 . . . . 68 . . . 6113 1 725 . 1 1 68 68 HIS HA H 1 3.993 0.03 . 1 . . . . 68 . . . 6113 1 726 . 1 1 68 68 HIS C C 13 176.59 0.5 . 1 . . . . 68 . . . 6113 1 727 . 1 1 68 68 HIS CB C 13 31.48 0.11 . 1 . . . . 68 . . . 6113 1 728 . 1 1 68 68 HIS HB2 H 1 3.183 0.01 . 1 . . . . 68 . . . 6113 1 729 . 1 1 68 68 HIS HB3 H 1 2.853 0.03 . 1 . . . . 68 . . . 6113 1 730 . 1 1 69 69 GLU H H 1 9.323 0.01 . 1 . . . . 69 . . . 6113 1 731 . 1 1 69 69 GLU N N 15 114.71 0.02 . 1 . . . . 69 . . . 6113 1 732 . 1 1 69 69 GLU CA C 13 59.18 0.09 . 1 . . . . 69 . . . 6113 1 733 . 1 1 69 69 GLU HA H 1 3.533 0.01 . 1 . . . . 69 . . . 6113 1 734 . 1 1 69 69 GLU C C 13 178.63 0.5 . 1 . . . . 69 . . . 6113 1 735 . 1 1 69 69 GLU CB C 13 28.25 0.1 . 1 . . . . 69 . . . 6113 1 736 . 1 1 69 69 GLU HB2 H 1 1.803 0.01 . 1 . . . . 69 . . . 6113 1 737 . 1 1 69 69 GLU HB3 H 1 1.803 0.01 . 1 . . . . 69 . . . 6113 1 738 . 1 1 69 69 GLU CG C 13 36.19 0.12 . 1 . . . . 69 . . . 6113 1 739 . 1 1 69 69 GLU HG2 H 1 2.163 0.03 . 1 . . . . 69 . . . 6113 1 740 . 1 1 69 69 GLU HG3 H 1 2.163 0.03 . 1 . . . . 69 . . . 6113 1 741 . 1 1 70 70 LYS H H 1 7.123 0.01 . 1 . . . . 70 . . . 6113 1 742 . 1 1 70 70 LYS N N 15 118.4 0.5 . 1 . . . . 70 . . . 6113 1 743 . 1 1 70 70 LYS CA C 13 57.64 0.12 . 1 . . . . 70 . . . 6113 1 744 . 1 1 70 70 LYS HA H 1 4.053 0.01 . 1 . . . . 70 . . . 6113 1 745 . 1 1 70 70 LYS C C 13 178.02 0.5 . 1 . . . . 70 . . . 6113 1 746 . 1 1 70 70 LYS CB C 13 31.4 0.05 . 1 . . . . 70 . . . 6113 1 747 . 1 1 70 70 LYS HB2 H 1 1.683 0.03 . 1 . . . . 70 . . . 6113 1 748 . 1 1 70 70 LYS HB3 H 1 1.683 0.03 . 1 . . . . 70 . . . 6113 1 749 . 1 1 70 70 LYS CG C 13 24.69 0.06 . 1 . . . . 70 . . . 6113 1 750 . 1 1 70 70 LYS HG2 H 1 1.263 0.03 . 1 . . . . 70 . . . 6113 1 751 . 1 1 70 70 LYS HG3 H 1 1.233 0.03 . 1 . . . . 70 . . . 6113 1 752 . 1 1 70 70 LYS CD C 13 28.35 0.09 . 1 . . . . 70 . . . 6113 1 753 . 1 1 70 70 LYS HD2 H 1 1.493 0.03 . 1 . . . . 70 . . . 6113 1 754 . 1 1 70 70 LYS HD3 H 1 1.443 0.03 . 1 . . . . 70 . . . 6113 1 755 . 1 1 70 70 LYS CE C 13 41.35 0.08 . 1 . . . . 70 . . . 6113 1 756 . 1 1 70 70 LYS HE2 H 1 2.723 0.03 . 1 . . . . 70 . . . 6113 1 757 . 1 1 70 70 LYS HE3 H 1 2.723 0.03 . 1 . . . . 70 . . . 6113 1 758 . 1 1 71 71 ILE H H 1 7.353 0.01 . 1 . . . . 71 . . . 6113 1 759 . 1 1 71 71 ILE N N 15 119.96 0.05 . 1 . . . . 71 . . . 6113 1 760 . 1 1 71 71 ILE CA C 13 66.07 0.05 . 1 . . . . 71 . . . 6113 1 761 . 1 1 71 71 ILE HA H 1 3.263 0.03 . 1 . . . . 71 . . . 6113 1 762 . 1 1 71 71 ILE C C 13 177.19 0.5 . 1 . . . . 71 . . . 6113 1 763 . 1 1 71 71 ILE CB C 13 37.4 0.07 . 1 . . . . 71 . . . 6113 1 764 . 1 1 71 71 ILE HB H 1 1.723 0.03 . 1 . . . . 71 . . . 6113 1 765 . 1 1 71 71 ILE CG2 C 13 16.48 0.5 . 1 . . . . 71 . . . 6113 1 766 . 1 1 71 71 ILE HG21 H 1 0.573 0.01 . 1 . . . . 71 . . . 6113 1 767 . 1 1 71 71 ILE HG22 H 1 0.573 0.01 . 1 . . . . 71 . . . 6113 1 768 . 1 1 71 71 ILE HG23 H 1 0.573 0.01 . 1 . . . . 71 . . . 6113 1 769 . 1 1 71 71 ILE CG1 C 13 29.74 0.08 . 1 . . . . 71 . . . 6113 1 770 . 1 1 71 71 ILE HG12 H 1 1.523 0.03 . 1 . . . . 71 . . . 6113 1 771 . 1 1 71 71 ILE HG13 H 1 0.483 0.01 . 1 . . . . 71 . . . 6113 1 772 . 1 1 71 71 ILE CD1 C 13 13.12 0.02 . 1 . . . . 71 . . . 6113 1 773 . 1 1 71 71 ILE HD11 H 1 0.753 0.03 . 1 . . . . 71 . . . 6113 1 774 . 1 1 71 71 ILE HD12 H 1 0.753 0.03 . 1 . . . . 71 . . . 6113 1 775 . 1 1 71 71 ILE HD13 H 1 0.753 0.03 . 1 . . . . 71 . . . 6113 1 776 . 1 1 72 72 VAL H H 1 7.563 0.03 . 1 . . . . 72 . . . 6113 1 777 . 1 1 72 72 VAL N N 15 116.08 0.01 . 1 . . . . 72 . . . 6113 1 778 . 1 1 72 72 VAL CA C 13 66.35 0.06 . 1 . . . . 72 . . . 6113 1 779 . 1 1 72 72 VAL HA H 1 3.183 0.03 . 1 . . . . 72 . . . 6113 1 780 . 1 1 72 72 VAL C C 13 178.42 0.5 . 1 . . . . 72 . . . 6113 1 781 . 1 1 72 72 VAL CB C 13 30.99 0.11 . 1 . . . . 72 . . . 6113 1 782 . 1 1 72 72 VAL HB H 1 1.663 0.03 . 1 . . . . 72 . . . 6113 1 783 . 1 1 72 72 VAL CG1 C 13 21.87 0.02 . 1 . . . . 72 . . . 6113 1 784 . 1 1 72 72 VAL HG11 H 1 0.413 0.03 . 1 . . . . 72 . . . 6113 1 785 . 1 1 72 72 VAL HG12 H 1 0.413 0.03 . 1 . . . . 72 . . . 6113 1 786 . 1 1 72 72 VAL HG13 H 1 0.413 0.03 . 1 . . . . 72 . . . 6113 1 787 . 1 1 72 72 VAL CG2 C 13 20.69 0.05 . 1 . . . . 72 . . . 6113 1 788 . 1 1 72 72 VAL HG21 H 1 0.613 0.01 . 1 . . . . 72 . . . 6113 1 789 . 1 1 72 72 VAL HG22 H 1 0.613 0.01 . 1 . . . . 72 . . . 6113 1 790 . 1 1 72 72 VAL HG23 H 1 0.613 0.01 . 1 . . . . 72 . . . 6113 1 791 . 1 1 73 73 HIS H H 1 7.573 0.03 . 1 . . . . 73 . . . 6113 1 792 . 1 1 73 73 HIS N N 15 120.71 0.02 . 1 . . . . 73 . . . 6113 1 793 . 1 1 73 73 HIS CA C 13 60.06 0.07 . 1 . . . . 73 . . . 6113 1 794 . 1 1 73 73 HIS HA H 1 3.973 0.01 . 1 . . . . 73 . . . 6113 1 795 . 1 1 73 73 HIS C C 13 177.94 0.5 . 1 . . . . 73 . . . 6113 1 796 . 1 1 73 73 HIS CB C 13 30.65 0.23 . 1 . . . . 73 . . . 6113 1 797 . 1 1 73 73 HIS HB2 H 1 3.083 0.03 . 1 . . . . 73 . . . 6113 1 798 . 1 1 73 73 HIS HB3 H 1 3.013 0.03 . 1 . . . . 73 . . . 6113 1 799 . 1 1 74 74 ILE H H 1 8.153 0.03 . 1 . . . . 74 . . . 6113 1 800 . 1 1 74 74 ILE N N 15 119.42 0.02 . 1 . . . . 74 . . . 6113 1 801 . 1 1 74 74 ILE CA C 13 64.88 0.12 . 1 . . . . 74 . . . 6113 1 802 . 1 1 74 74 ILE HA H 1 3.383 0.01 . 1 . . . . 74 . . . 6113 1 803 . 1 1 74 74 ILE C C 13 179.4 0.5 . 1 . . . . 74 . . . 6113 1 804 . 1 1 74 74 ILE CB C 13 38.36 0.1 . 1 . . . . 74 . . . 6113 1 805 . 1 1 74 74 ILE HB H 1 1.673 0.01 . 1 . . . . 74 . . . 6113 1 806 . 1 1 74 74 ILE CG2 C 13 16.91 0.05 . 1 . . . . 74 . . . 6113 1 807 . 1 1 74 74 ILE HG21 H 1 0.643 0.03 . 1 . . . . 74 . . . 6113 1 808 . 1 1 74 74 ILE HG22 H 1 0.643 0.03 . 1 . . . . 74 . . . 6113 1 809 . 1 1 74 74 ILE HG23 H 1 0.643 0.03 . 1 . . . . 74 . . . 6113 1 810 . 1 1 74 74 ILE CG1 C 13 28.43 0.11 . 1 . . . . 74 . . . 6113 1 811 . 1 1 74 74 ILE HG12 H 1 0.853 0.03 . 1 . . . . 74 . . . 6113 1 812 . 1 1 74 74 ILE HG13 H 1 0.853 0.03 . 1 . . . . 74 . . . 6113 1 813 . 1 1 74 74 ILE CD1 C 13 13.51 0.14 . 1 . . . . 74 . . . 6113 1 814 . 1 1 74 74 ILE HD11 H 1 0.593 0.03 . 1 . . . . 74 . . . 6113 1 815 . 1 1 74 74 ILE HD12 H 1 0.593 0.03 . 1 . . . . 74 . . . 6113 1 816 . 1 1 74 74 ILE HD13 H 1 0.593 0.03 . 1 . . . . 74 . . . 6113 1 817 . 1 1 75 75 LEU H H 1 7.823 0.01 . 1 . . . . 75 . . . 6113 1 818 . 1 1 75 75 LEU N N 15 117.05 0.01 . 1 . . . . 75 . . . 6113 1 819 . 1 1 75 75 LEU CA C 13 57.34 0.12 . 1 . . . . 75 . . . 6113 1 820 . 1 1 75 75 LEU HA H 1 3.693 0.01 . 1 . . . . 75 . . . 6113 1 821 . 1 1 75 75 LEU C C 13 178.04 0.5 . 1 . . . . 75 . . . 6113 1 822 . 1 1 75 75 LEU CB C 13 41.52 0.09 . 1 . . . . 75 . . . 6113 1 823 . 1 1 75 75 LEU HB2 H 1 1.573 0.01 . 1 . . . . 75 . . . 6113 1 824 . 1 1 75 75 LEU HB3 H 1 1.073 0.01 . 1 . . . . 75 . . . 6113 1 825 . 1 1 75 75 LEU CG C 13 25.75 0.1 . 1 . . . . 75 . . . 6113 1 826 . 1 1 75 75 LEU CD1 C 13 22.4 0.04 . 1 . . . . 75 . . . 6113 1 827 . 1 1 75 75 LEU HD11 H 1 0.683 0.03 . 1 . . . . 75 . . . 6113 1 828 . 1 1 75 75 LEU HD12 H 1 0.683 0.03 . 1 . . . . 75 . . . 6113 1 829 . 1 1 75 75 LEU HD13 H 1 0.683 0.03 . 1 . . . . 75 . . . 6113 1 830 . 1 1 75 75 LEU HD21 H 1 0.683 0.03 . 1 . . . . 75 . . . 6113 1 831 . 1 1 75 75 LEU HD22 H 1 0.683 0.03 . 1 . . . . 75 . . . 6113 1 832 . 1 1 75 75 LEU HD23 H 1 0.683 0.03 . 1 . . . . 75 . . . 6113 1 833 . 1 1 75 75 LEU HG H 1 0.563 0.03 . 1 . . . . 75 . . . 6113 1 834 . 1 1 76 76 SER H H 1 8.213 0.01 . 1 . . . . 76 . . . 6113 1 835 . 1 1 76 76 SER N N 15 111.38 0.04 . 1 . . . . 76 . . . 6113 1 836 . 1 1 76 76 SER CA C 13 60.98 0.12 . 1 . . . . 76 . . . 6113 1 837 . 1 1 76 76 SER HA H 1 3.963 0.03 . 1 . . . . 76 . . . 6113 1 838 . 1 1 76 76 SER C C 13 175.14 0.5 . 1 . . . . 76 . . . 6113 1 839 . 1 1 76 76 SER CB C 13 62.6 0.12 . 1 . . . . 76 . . . 6113 1 840 . 1 1 76 76 SER HB2 H 1 3.653 0.01 . 1 . . . . 76 . . . 6113 1 841 . 1 1 76 76 SER HB3 H 1 3.653 0.01 . 1 . . . . 76 . . . 6113 1 842 . 1 1 77 77 ASN H H 1 6.843 0.01 . 1 . . . . 77 . . . 6113 1 843 . 1 1 77 77 ASN N N 15 115.1 0.01 . 1 . . . . 77 . . . 6113 1 844 . 1 1 77 77 ASN CA C 13 52.98 0.12 . 1 . . . . 77 . . . 6113 1 845 . 1 1 77 77 ASN HA H 1 4.503 0.01 . 1 . . . . 77 . . . 6113 1 846 . 1 1 77 77 ASN C C 13 173.33 0.5 . 1 . . . . 77 . . . 6113 1 847 . 1 1 77 77 ASN CB C 13 40.14 0.08 . 1 . . . . 77 . . . 6113 1 848 . 1 1 77 77 ASN HB2 H 1 2.493 0.03 . 1 . . . . 77 . . . 6113 1 849 . 1 1 77 77 ASN HB3 H 1 2.133 0.03 . 1 . . . . 77 . . . 6113 1 850 . 1 1 77 77 ASN ND2 N 15 113.43 0.5 . 1 . . . . 77 . . . 6113 1 851 . 1 1 77 77 ASN HD21 H 1 6.923 0.01 . 1 . . . . 77 . . . 6113 1 852 . 1 1 77 77 ASN HD22 H 1 6.353 0.01 . 1 . . . . 77 . . . 6113 1 853 . 1 1 78 78 ALA H H 1 7.023 0.01 . 1 . . . . 78 . . . 6113 1 854 . 1 1 78 78 ALA N N 15 124.43 0.06 . 1 . . . . 78 . . . 6113 1 855 . 1 1 78 78 ALA CA C 13 52.31 0.02 . 1 . . . . 78 . . . 6113 1 856 . 1 1 78 78 ALA HA H 1 4.133 0.03 . 1 . . . . 78 . . . 6113 1 857 . 1 1 78 78 ALA C C 13 175.23 0.5 . 1 . . . . 78 . . . 6113 1 858 . 1 1 78 78 ALA CB C 13 17.47 0.5 . 1 . . . . 78 . . . 6113 1 859 . 1 1 78 78 ALA HB1 H 1 1.163 0.03 . 1 . . . . 78 . . . 6113 1 860 . 1 1 78 78 ALA HB2 H 1 1.163 0.03 . 1 . . . . 78 . . . 6113 1 861 . 1 1 78 78 ALA HB3 H 1 1.163 0.03 . 1 . . . . 78 . . . 6113 1 862 . 1 1 79 79 VAL H H 1 8.093 0.01 . 1 . . . . 79 . . . 6113 1 863 . 1 1 79 79 VAL N N 15 116.01 0.01 . 1 . . . . 79 . . . 6113 1 864 . 1 1 79 79 VAL CA C 13 59.73 0.07 . 1 . . . . 79 . . . 6113 1 865 . 1 1 79 79 VAL HA H 1 4.163 0.03 . 1 . . . . 79 . . . 6113 1 866 . 1 1 79 79 VAL C C 13 174.45 0.5 . 1 . . . . 79 . . . 6113 1 867 . 1 1 79 79 VAL CB C 13 35.72 0.1 . 1 . . . . 79 . . . 6113 1 868 . 1 1 79 79 VAL HB H 1 1.743 0.01 . 1 . . . . 79 . . . 6113 1 869 . 1 1 79 79 VAL CG1 C 13 20.27 0.22 . 1 . . . . 79 . . . 6113 1 870 . 1 1 79 79 VAL HG11 H 1 0.583 0.01 . 1 . . . . 79 . . . 6113 1 871 . 1 1 79 79 VAL HG12 H 1 0.583 0.01 . 1 . . . . 79 . . . 6113 1 872 . 1 1 79 79 VAL HG13 H 1 0.583 0.01 . 1 . . . . 79 . . . 6113 1 873 . 1 1 79 79 VAL CG2 C 13 19.49 0.21 . 1 . . . . 79 . . . 6113 1 874 . 1 1 79 79 VAL HG21 H 1 0.613 0.03 . 1 . . . . 79 . . . 6113 1 875 . 1 1 79 79 VAL HG22 H 1 0.613 0.03 . 1 . . . . 79 . . . 6113 1 876 . 1 1 79 79 VAL HG23 H 1 0.613 0.03 . 1 . . . . 79 . . . 6113 1 877 . 1 1 80 80 GLY H H 1 8.543 0.03 . 1 . . . . 80 . . . 6113 1 878 . 1 1 80 80 GLY N N 15 111.96 0.01 . 1 . . . . 80 . . . 6113 1 879 . 1 1 80 80 GLY CA C 13 44.61 0.06 . 1 . . . . 80 . . . 6113 1 880 . 1 1 80 80 GLY HA2 H 1 3.913 0.01 . 1 . . . . 80 . . . 6113 1 881 . 1 1 80 80 GLY HA3 H 1 3.203 0.03 . 1 . . . . 80 . . . 6113 1 882 . 1 1 80 80 GLY C C 13 173.55 0.5 . 1 . . . . 80 . . . 6113 1 883 . 1 1 81 81 GLU H H 1 8.303 0.01 . 1 . . . . 81 . . . 6113 1 884 . 1 1 81 81 GLU N N 15 124.33 0.02 . 1 . . . . 81 . . . 6113 1 885 . 1 1 81 81 GLU CA C 13 55.57 0.1 . 1 . . . . 81 . . . 6113 1 886 . 1 1 81 81 GLU HA H 1 4.173 0.03 . 1 . . . . 81 . . . 6113 1 887 . 1 1 81 81 GLU C C 13 175.28 0.5 . 1 . . . . 81 . . . 6113 1 888 . 1 1 81 81 GLU CB C 13 29.54 0.06 . 1 . . . . 81 . . . 6113 1 889 . 1 1 81 81 GLU HB2 H 1 1.753 0.01 . 1 . . . . 81 . . . 6113 1 890 . 1 1 81 81 GLU HB3 H 1 1.373 0.01 . 1 . . . . 81 . . . 6113 1 891 . 1 1 81 81 GLU CG C 13 36.52 0.07 . 1 . . . . 81 . . . 6113 1 892 . 1 1 81 81 GLU HG2 H 1 2.043 0.03 . 1 . . . . 81 . . . 6113 1 893 . 1 1 81 81 GLU HG3 H 1 1.703 0.03 . 1 . . . . 81 . . . 6113 1 894 . 1 1 82 82 ILE H H 1 9.083 0.01 . 1 . . . . 82 . . . 6113 1 895 . 1 1 82 82 ILE N N 15 126.9 0.01 . 1 . . . . 82 . . . 6113 1 896 . 1 1 82 82 ILE CA C 13 60.64 0.14 . 1 . . . . 82 . . . 6113 1 897 . 1 1 82 82 ILE HA H 1 4.163 0.01 . 1 . . . . 82 . . . 6113 1 898 . 1 1 82 82 ILE C C 13 174.35 0.01 . 1 . . . . 82 . . . 6113 1 899 . 1 1 82 82 ILE CB C 13 38.71 0.03 . 1 . . . . 82 . . . 6113 1 900 . 1 1 82 82 ILE HB H 1 1.533 0.03 . 1 . . . . 82 . . . 6113 1 901 . 1 1 82 82 ILE CG2 C 13 16.21 0.11 . 1 . . . . 82 . . . 6113 1 902 . 1 1 82 82 ILE HG21 H 1 0.433 0.03 . 1 . . . . 82 . . . 6113 1 903 . 1 1 82 82 ILE HG22 H 1 0.433 0.03 . 1 . . . . 82 . . . 6113 1 904 . 1 1 82 82 ILE HG23 H 1 0.433 0.03 . 1 . . . . 82 . . . 6113 1 905 . 1 1 82 82 ILE CG1 C 13 26.2 0.08 . 1 . . . . 82 . . . 6113 1 906 . 1 1 82 82 ILE HG12 H 1 1.243 0.01 . 1 . . . . 82 . . . 6113 1 907 . 1 1 82 82 ILE HG13 H 1 1.243 0.01 . 1 . . . . 82 . . . 6113 1 908 . 1 1 82 82 ILE CD1 C 13 14.8 0.05 . 1 . . . . 82 . . . 6113 1 909 . 1 1 82 82 ILE HD11 H 1 0.443 0.03 . 1 . . . . 82 . . . 6113 1 910 . 1 1 82 82 ILE HD12 H 1 0.443 0.03 . 1 . . . . 82 . . . 6113 1 911 . 1 1 82 82 ILE HD13 H 1 0.443 0.03 . 1 . . . . 82 . . . 6113 1 912 . 1 1 83 83 HIS H H 1 8.513 0.01 . 1 . . . . 83 . . . 6113 1 913 . 1 1 83 83 HIS N N 15 126.8 0.03 . 1 . . . . 83 . . . 6113 1 914 . 1 1 83 83 HIS CA C 13 54.34 0.06 . 1 . . . . 83 . . . 6113 1 915 . 1 1 83 83 HIS HA H 1 4.933 0.03 . 1 . . . . 83 . . . 6113 1 916 . 1 1 83 83 HIS C C 13 175.71 0.5 . 1 . . . . 83 . . . 6113 1 917 . 1 1 83 83 HIS CB C 13 31.79 0.5 . 1 . . . . 83 . . . 6113 1 918 . 1 1 83 83 HIS HB2 H 1 2.953 0.01 . 1 . . . . 83 . . . 6113 1 919 . 1 1 83 83 HIS HB3 H 1 2.823 0.03 . 1 . . . . 83 . . . 6113 1 920 . 1 1 84 84 MET H H 1 8.733 0.03 . 1 . . . . 84 . . . 6113 1 921 . 1 1 84 84 MET N N 15 119.9 0.04 . 1 . . . . 84 . . . 6113 1 922 . 1 1 84 84 MET CA C 13 53.55 0.04 . 1 . . . . 84 . . . 6113 1 923 . 1 1 84 84 MET HA H 1 5.233 0.03 . 1 . . . . 84 . . . 6113 1 924 . 1 1 84 84 MET C C 13 174.54 0.5 . 1 . . . . 84 . . . 6113 1 925 . 1 1 84 84 MET CB C 13 38.08 0.02 . 1 . . . . 84 . . . 6113 1 926 . 1 1 84 84 MET HB2 H 1 1.843 0.03 . 1 . . . . 84 . . . 6113 1 927 . 1 1 84 84 MET HB3 H 1 1.553 0.01 . 1 . . . . 84 . . . 6113 1 928 . 1 1 84 84 MET CG C 13 31.19 0.5 . 1 . . . . 84 . . . 6113 1 929 . 1 1 84 84 MET HG2 H 1 2.253 0.03 . 1 . . . . 84 . . . 6113 1 930 . 1 1 84 84 MET HG3 H 1 2.073 0.03 . 1 . . . . 84 . . . 6113 1 931 . 1 1 85 85 LYS H H 1 8.033 0.01 . 1 . . . . 85 . . . 6113 1 932 . 1 1 85 85 LYS N N 15 118.72 0.02 . 1 . . . . 85 . . . 6113 1 933 . 1 1 85 85 LYS CA C 13 54.43 0.03 . 1 . . . . 85 . . . 6113 1 934 . 1 1 85 85 LYS HA H 1 5.373 0.03 . 1 . . . . 85 . . . 6113 1 935 . 1 1 85 85 LYS C C 13 176 0.5 . 1 . . . . 85 . . . 6113 1 936 . 1 1 85 85 LYS CB C 13 35.57 0.08 . 1 . . . . 85 . . . 6113 1 937 . 1 1 85 85 LYS HB2 H 1 1.363 0.03 . 1 . . . . 85 . . . 6113 1 938 . 1 1 85 85 LYS HB3 H 1 1.303 0.01 . 1 . . . . 85 . . . 6113 1 939 . 1 1 85 85 LYS CG C 13 25.12 0.5 . 1 . . . . 85 . . . 6113 1 940 . 1 1 85 85 LYS HG2 H 1 1.163 0.03 . 1 . . . . 85 . . . 6113 1 941 . 1 1 85 85 LYS HG3 H 1 1.163 0.03 . 1 . . . . 85 . . . 6113 1 942 . 1 1 85 85 LYS CD C 13 28.91 0.05 . 1 . . . . 85 . . . 6113 1 943 . 1 1 85 85 LYS HD2 H 1 1.363 0.03 . 1 . . . . 85 . . . 6113 1 944 . 1 1 85 85 LYS HD3 H 1 1.163 0.03 . 1 . . . . 85 . . . 6113 1 945 . 1 1 86 86 THR H H 1 9.243 0.03 . 1 . . . . 86 . . . 6113 1 946 . 1 1 86 86 THR N N 15 114.52 0.02 . 1 . . . . 86 . . . 6113 1 947 . 1 1 86 86 THR CA C 13 59.49 0.07 . 1 . . . . 86 . . . 6113 1 948 . 1 1 86 86 THR HA H 1 5.303 0.01 . 1 . . . . 86 . . . 6113 1 949 . 1 1 86 86 THR C C 13 171.73 0.5 . 1 . . . . 86 . . . 6113 1 950 . 1 1 86 86 THR CB C 13 69.39 0.1 . 1 . . . . 86 . . . 6113 1 951 . 1 1 86 86 THR HB H 1 4.223 0.01 . 1 . . . . 86 . . . 6113 1 952 . 1 1 86 86 THR CG2 C 13 20.29 0.5 . 1 . . . . 86 . . . 6113 1 953 . 1 1 86 86 THR HG21 H 1 0.693 0.01 . 1 . . . . 86 . . . 6113 1 954 . 1 1 86 86 THR HG22 H 1 0.693 0.01 . 1 . . . . 86 . . . 6113 1 955 . 1 1 86 86 THR HG23 H 1 0.693 0.01 . 1 . . . . 86 . . . 6113 1 956 . 1 1 87 87 MET H H 1 8.633 0.01 . 1 . . . . 87 . . . 6113 1 957 . 1 1 87 87 MET N N 15 116.17 0.01 . 1 . . . . 87 . . . 6113 1 958 . 1 1 87 87 MET CA C 13 53.03 0.04 . 1 . . . . 87 . . . 6113 1 959 . 1 1 87 87 MET HA H 1 4.753 0.03 . 1 . . . . 87 . . . 6113 1 960 . 1 1 87 87 MET C C 13 171.41 0.5 . 1 . . . . 87 . . . 6113 1 961 . 1 1 87 87 MET CB C 13 35.36 0.07 . 1 . . . . 87 . . . 6113 1 962 . 1 1 87 87 MET HB2 H 1 1.773 0.01 . 1 . . . . 87 . . . 6113 1 963 . 1 1 87 87 MET HB3 H 1 1.663 0.03 . 1 . . . . 87 . . . 6113 1 964 . 1 1 87 87 MET CG C 13 30.29 0.5 . 1 . . . . 87 . . . 6113 1 965 . 1 1 87 87 MET HG2 H 1 2.163 0.03 . 1 . . . . 87 . . . 6113 1 966 . 1 1 87 87 MET HG3 H 1 2.163 0.03 . 1 . . . . 87 . . . 6113 1 967 . 1 1 88 88 PRO CA C 13 63.02 0.05 . 1 . . . . 88 . . . 6113 1 968 . 1 1 88 88 PRO HA H 1 3.573 0.03 . 1 . . . . 88 . . . 6113 1 969 . 1 1 88 88 PRO C C 13 176.09 0.5 . 1 . . . . 88 . . . 6113 1 970 . 1 1 88 88 PRO CB C 13 31.51 0.07 . 1 . . . . 88 . . . 6113 1 971 . 1 1 88 88 PRO HB2 H 1 1.933 0.03 . 1 . . . . 88 . . . 6113 1 972 . 1 1 88 88 PRO HB3 H 1 1.563 0.03 . 1 . . . . 88 . . . 6113 1 973 . 1 1 88 88 PRO CG C 13 27.25 0.5 . 1 . . . . 88 . . . 6113 1 974 . 1 1 88 88 PRO HG2 H 1 1.803 0.01 . 1 . . . . 88 . . . 6113 1 975 . 1 1 88 88 PRO HG3 H 1 1.483 0.03 . 1 . . . . 88 . . . 6113 1 976 . 1 1 88 88 PRO CD C 13 49.77 0.02 . 1 . . . . 88 . . . 6113 1 977 . 1 1 88 88 PRO HD2 H 1 3.283 0.03 . 1 . . . . 88 . . . 6113 1 978 . 1 1 88 88 PRO HD3 H 1 3.283 0.03 . 1 . . . . 88 . . . 6113 1 979 . 1 1 89 89 ALA H H 1 8.033 0.01 . 1 . . . . 89 . . . 6113 1 980 . 1 1 89 89 ALA N N 15 124.77 0.02 . 1 . . . . 89 . . . 6113 1 981 . 1 1 89 89 ALA CA C 13 52.25 0.03 . 1 . . . . 89 . . . 6113 1 982 . 1 1 89 89 ALA HA H 1 4.023 0.03 . 1 . . . . 89 . . . 6113 1 983 . 1 1 89 89 ALA C C 13 175.59 0.5 . 1 . . . . 89 . . . 6113 1 984 . 1 1 89 89 ALA CB C 13 19.36 0.1 . 1 . . . . 89 . . . 6113 1 985 . 1 1 89 89 ALA HB1 H 1 1.173 0.03 . 1 . . . . 89 . . . 6113 1 986 . 1 1 89 89 ALA HB2 H 1 1.173 0.03 . 1 . . . . 89 . . . 6113 1 987 . 1 1 89 89 ALA HB3 H 1 1.173 0.03 . 1 . . . . 89 . . . 6113 1 988 . 1 1 90 90 ALA H H 1 7.643 0.03 . 1 . . . . 90 . . . 6113 1 989 . 1 1 90 90 ALA N N 15 127.12 0.02 . 1 . . . . 90 . . . 6113 1 990 . 1 1 90 90 ALA CA C 13 52.96 0.03 . 1 . . . . 90 . . . 6113 1 991 . 1 1 90 90 ALA HA H 1 3.893 0.01 . 1 . . . . 90 . . . 6113 1 992 . 1 1 90 90 ALA C C 13 181.8 0.5 . 1 . . . . 90 . . . 6113 1 993 . 1 1 90 90 ALA CB C 13 20.14 0.01 . 1 . . . . 90 . . . 6113 1 994 . 1 1 90 90 ALA HB1 H 1 1.083 0.03 . 1 . . . . 90 . . . 6113 1 995 . 1 1 90 90 ALA HB2 H 1 1.083 0.03 . 1 . . . . 90 . . . 6113 1 996 . 1 1 90 90 ALA HB3 H 1 1.083 0.03 . 1 . . . . 90 . . . 6113 1 stop_ save_