data_5558 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5558 _Entry.Title ; Sp100b SAND domain chemical shift assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-10-15 _Entry.Accession_date 2002-10-15 _Entry.Last_release_date 2002-12-27 _Entry.Original_release_date 2002-12-27 _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 Matthew Bottomley . J. . 5558 2 Michael Collard . W. . 5558 3 Jodi Huggenvik . I. . 5558 4 Zhihong Liu . . . 5558 5 Toby Gibson . J. . 5558 6 Michael Sattler . . . 5558 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5558 coupling_constants 1 5558 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 485 5558 '13C chemical shifts' 296 5558 '15N chemical shifts' 97 5558 'coupling constants' 30 5558 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 . . 2002-12-27 2002-10-15 original author . 5558 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5558 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11427895 _Citation.Full_citation . _Citation.Title ; The SAND domain structure defines a novel DNA-binding fold in transcriptional regulation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 7 _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 626 _Citation.Page_last 633 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthew Bottomley . J. . 5558 1 2 Michael Collard . W. . 5558 1 3 Jodi Huggenvik . I. . 5558 1 4 Zhihong Liu . . . 5558 1 5 Toby Gibson . J. . 5558 1 6 Michael Sattler . . . 5558 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SAND domain' 5558 1 Sp100b 5558 1 KDWK 5558 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Sp100b_SAND _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Sp100b_SAND _Assembly.Entry_ID 5558 _Assembly.ID 1 _Assembly.Name 'Sp100b SAND domain' _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 5558 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 'Sp100b SAND domain' 1 $Sp100b_SAND . . . native . . . . . 5558 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1H5P . . . . . . 5558 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Sp100b SAND domain' system 5558 1 'Sp100b SAND' abbreviation 5558 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA binding domain' 5558 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sp100b_SAND _Entity.Sf_category entity _Entity.Sf_framecode Sp100b_SAND _Entity.Entry_ID 5558 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SAND domain from human Sp100b protein' _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 ; MKHHHHHHPMDENINFKQSE LPVTCGEVKGTLYKERFKQG TSKKCIQSEDKKWFTPREFE IEGDRGASKNWKLSIRCGGY TLKVLMENKFLPEPPSTRKK VTIK ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12212 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; N-terminally His-tagged Sp100b SAND domain, including human Sp100b residues Asp 595 to Lys 688 (the 'real' C-terminus), total 104 residues, calculated pI 9.5. ; _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 1H5P . "Solution Structure Of The Human Sp100b Sand Domain By Heteronuclear Nmr" . . . . . 91.35 95 100.00 100.00 2.46e-62 . . . . 5558 1 2 no EMBL CAH18143 . "hypothetical protein [Homo sapiens]" . . . . . 54.81 258 100.00 100.00 1.07e-30 . . . . 5558 1 3 no GB AAC50743 . "SP100-B [Homo sapiens]" . . . . . 92.31 688 98.96 98.96 4.43e-58 . . . . 5558 1 4 no GB AAY14879 . "unknown [Homo sapiens]" . . . . . 88.46 843 98.91 98.91 3.69e-55 . . . . 5558 1 5 no GB EAW70929 . "SP100 nuclear antigen, isoform CRA_c [Homo sapiens]" . . . . . 88.46 844 98.91 98.91 3.78e-55 . . . . 5558 1 6 no REF NP_001193630 . "nuclear autoantigen Sp-100 isoform 3 [Homo sapiens]" . . . . . 92.31 688 97.92 97.92 2.55e-57 . . . . 5558 1 7 no REF XP_004033374 . "PREDICTED: nuclear body protein SP140-like protein-like [Gorilla gorilla gorilla]" . . . . . 75.96 352 97.47 98.73 4.88e-46 . . . . 5558 1 8 no REF XP_009442793 . "PREDICTED: nuclear autoantigen Sp-100 isoform X3 [Pan troglodytes]" . . . . . 75.96 872 98.73 98.73 5.66e-45 . . . . 5558 1 9 no REF XP_009442794 . "PREDICTED: nuclear autoantigen Sp-100 isoform X4 [Pan troglodytes]" . . . . . 75.96 866 98.73 98.73 3.88e-45 . . . . 5558 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SAND domain from human Sp100b protein' common 5558 1 'Sp100b SAND' abbreviation 5558 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5558 1 2 . LYS . 5558 1 3 . HIS . 5558 1 4 . HIS . 5558 1 5 . HIS . 5558 1 6 . HIS . 5558 1 7 . HIS . 5558 1 8 . HIS . 5558 1 9 . PRO . 5558 1 10 . MET . 5558 1 11 . ASP . 5558 1 12 . GLU . 5558 1 13 . ASN . 5558 1 14 . ILE . 5558 1 15 . ASN . 5558 1 16 . PHE . 5558 1 17 . LYS . 5558 1 18 . GLN . 5558 1 19 . SER . 5558 1 20 . GLU . 5558 1 21 . LEU . 5558 1 22 . PRO . 5558 1 23 . VAL . 5558 1 24 . THR . 5558 1 25 . CYS . 5558 1 26 . GLY . 5558 1 27 . GLU . 5558 1 28 . VAL . 5558 1 29 . LYS . 5558 1 30 . GLY . 5558 1 31 . THR . 5558 1 32 . LEU . 5558 1 33 . TYR . 5558 1 34 . LYS . 5558 1 35 . GLU . 5558 1 36 . ARG . 5558 1 37 . PHE . 5558 1 38 . LYS . 5558 1 39 . GLN . 5558 1 40 . GLY . 5558 1 41 . THR . 5558 1 42 . SER . 5558 1 43 . LYS . 5558 1 44 . LYS . 5558 1 45 . CYS . 5558 1 46 . ILE . 5558 1 47 . GLN . 5558 1 48 . SER . 5558 1 49 . GLU . 5558 1 50 . ASP . 5558 1 51 . LYS . 5558 1 52 . LYS . 5558 1 53 . TRP . 5558 1 54 . PHE . 5558 1 55 . THR . 5558 1 56 . PRO . 5558 1 57 . ARG . 5558 1 58 . GLU . 5558 1 59 . PHE . 5558 1 60 . GLU . 5558 1 61 . ILE . 5558 1 62 . GLU . 5558 1 63 . GLY . 5558 1 64 . ASP . 5558 1 65 . ARG . 5558 1 66 . GLY . 5558 1 67 . ALA . 5558 1 68 . SER . 5558 1 69 . LYS . 5558 1 70 . ASN . 5558 1 71 . TRP . 5558 1 72 . LYS . 5558 1 73 . LEU . 5558 1 74 . SER . 5558 1 75 . ILE . 5558 1 76 . ARG . 5558 1 77 . CYS . 5558 1 78 . GLY . 5558 1 79 . GLY . 5558 1 80 . TYR . 5558 1 81 . THR . 5558 1 82 . LEU . 5558 1 83 . LYS . 5558 1 84 . VAL . 5558 1 85 . LEU . 5558 1 86 . MET . 5558 1 87 . GLU . 5558 1 88 . ASN . 5558 1 89 . LYS . 5558 1 90 . PHE . 5558 1 91 . LEU . 5558 1 92 . PRO . 5558 1 93 . GLU . 5558 1 94 . PRO . 5558 1 95 . PRO . 5558 1 96 . SER . 5558 1 97 . THR . 5558 1 98 . ARG . 5558 1 99 . LYS . 5558 1 100 . LYS . 5558 1 101 . VAL . 5558 1 102 . THR . 5558 1 103 . ILE . 5558 1 104 . LYS . 5558 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5558 1 . LYS 2 2 5558 1 . HIS 3 3 5558 1 . HIS 4 4 5558 1 . HIS 5 5 5558 1 . HIS 6 6 5558 1 . HIS 7 7 5558 1 . HIS 8 8 5558 1 . PRO 9 9 5558 1 . MET 10 10 5558 1 . ASP 11 11 5558 1 . GLU 12 12 5558 1 . ASN 13 13 5558 1 . ILE 14 14 5558 1 . ASN 15 15 5558 1 . PHE 16 16 5558 1 . LYS 17 17 5558 1 . GLN 18 18 5558 1 . SER 19 19 5558 1 . GLU 20 20 5558 1 . LEU 21 21 5558 1 . PRO 22 22 5558 1 . VAL 23 23 5558 1 . THR 24 24 5558 1 . CYS 25 25 5558 1 . GLY 26 26 5558 1 . GLU 27 27 5558 1 . VAL 28 28 5558 1 . LYS 29 29 5558 1 . GLY 30 30 5558 1 . THR 31 31 5558 1 . LEU 32 32 5558 1 . TYR 33 33 5558 1 . LYS 34 34 5558 1 . GLU 35 35 5558 1 . ARG 36 36 5558 1 . PHE 37 37 5558 1 . LYS 38 38 5558 1 . GLN 39 39 5558 1 . GLY 40 40 5558 1 . THR 41 41 5558 1 . SER 42 42 5558 1 . LYS 43 43 5558 1 . LYS 44 44 5558 1 . CYS 45 45 5558 1 . ILE 46 46 5558 1 . GLN 47 47 5558 1 . SER 48 48 5558 1 . GLU 49 49 5558 1 . ASP 50 50 5558 1 . LYS 51 51 5558 1 . LYS 52 52 5558 1 . TRP 53 53 5558 1 . PHE 54 54 5558 1 . THR 55 55 5558 1 . PRO 56 56 5558 1 . ARG 57 57 5558 1 . GLU 58 58 5558 1 . PHE 59 59 5558 1 . GLU 60 60 5558 1 . ILE 61 61 5558 1 . GLU 62 62 5558 1 . GLY 63 63 5558 1 . ASP 64 64 5558 1 . ARG 65 65 5558 1 . GLY 66 66 5558 1 . ALA 67 67 5558 1 . SER 68 68 5558 1 . LYS 69 69 5558 1 . ASN 70 70 5558 1 . TRP 71 71 5558 1 . LYS 72 72 5558 1 . LEU 73 73 5558 1 . SER 74 74 5558 1 . ILE 75 75 5558 1 . ARG 76 76 5558 1 . CYS 77 77 5558 1 . GLY 78 78 5558 1 . GLY 79 79 5558 1 . TYR 80 80 5558 1 . THR 81 81 5558 1 . LEU 82 82 5558 1 . LYS 83 83 5558 1 . VAL 84 84 5558 1 . LEU 85 85 5558 1 . MET 86 86 5558 1 . GLU 87 87 5558 1 . ASN 88 88 5558 1 . LYS 89 89 5558 1 . PHE 90 90 5558 1 . LEU 91 91 5558 1 . PRO 92 92 5558 1 . GLU 93 93 5558 1 . PRO 94 94 5558 1 . PRO 95 95 5558 1 . SER 96 96 5558 1 . THR 97 97 5558 1 . ARG 98 98 5558 1 . LYS 99 99 5558 1 . LYS 100 100 5558 1 . VAL 101 101 5558 1 . THR 102 102 5558 1 . ILE 103 103 5558 1 . LYS 104 104 5558 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 5558 _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 $Sp100b_SAND . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5558 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 5558 _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 $Sp100b_SAND . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . pET-9d . . . ; Protein was expressed from an in-house modified pET-9d vector (originally supplied by NOVAGEN) in E. coli BL21-DE3 cells induced with IPTG at 23 degrees C. ; . . 5558 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5558 _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 'SAND domain from human Sp100b protein' '[U-95% 15N]' . . 1 $Sp100b_SAND . . 1.2 . . mM . . . . 5558 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5558 1 3 'sodium chloride' . . . . . . . 50 . . mM . . . . 5558 1 4 DTT . . . . . . . 4 . . mM . . . . 5558 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 5558 _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 'SAND domain from human Sp100b protein' '[U-95% 13C; U-15N]' . . 1 $Sp100b_SAND . . 1.2 . . mM . . . . 5558 2 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5558 2 3 'sodium chloride' . . . . . . . 50 . . mM . . . . 5558 2 4 DTT . . . . . . . 4 . . mM . . . . 5558 2 stop_ save_ ####################### # Sample conditions # ####################### save_Sample_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Sample_condition_1 _Sample_condition_list.Entry_ID 5558 _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 6.5 0.2 n/a 5558 1 temperature 295 0.5 K 5558 1 'ionic strength' 0.07 0.01 M 5558 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5558 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5558 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5558 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5558 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 5558 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 5558 1 3 NMR_spectrometer_3 Bruker DRX . 700 . . . 5558 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 5558 _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 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5558 1 2 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5558 1 3 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5558 1 4 'H(C)CH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5558 1 5 'CCH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5558 1 6 '15N-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5558 1 7 '13C-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5558 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5558 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5558 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5558 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5558 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'H(C)CH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5558 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'CCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5558 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '15N-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5558 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '13C-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5558 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5558 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5558 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5558 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 5558 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Sample_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 ; 584 should be added to the given residue number to derive the wild-type residue number of human Sp100b. The first eight N-terminal signals, which include the his tag and a linker and were not derived from Sp100b, were not observed in the NMR spectra and so no chemical shift information is given for these residues. The C-terminus of the protein is highly flexible, and therefore some chemical shifts in this region were not observable due to lack of NOEs and rapid solvent-exchange of the backbone NH, or because they are PRO. ; _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 . 5558 1 . . 2 $Sample_2 . 5558 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 PRO CA C 13 60.709 0.02 . 1 . . . . . . . . 5558 1 2 . 1 1 9 9 PRO HA H 1 4.33 0.02 . 1 . . . . . . . . 5558 1 3 . 1 1 9 9 PRO CB C 13 29.646 0.02 . 1 . . . . . . . . 5558 1 4 . 1 1 9 9 PRO HB3 H 1 1.82 0.02 . 1 . . . . . . . . 5558 1 5 . 1 1 9 9 PRO CG C 13 24.986 0.02 . 1 . . . . . . . . 5558 1 6 . 1 1 9 9 PRO HG3 H 1 1.837 0.02 . 1 . . . . . . . . 5558 1 7 . 1 1 9 9 PRO CD C 13 48.284 0.02 . 1 . . . . . . . . 5558 1 8 . 1 1 9 9 PRO HD3 H 1 3.501 0.02 . 1 . . . . . . . . 5558 1 9 . 1 1 10 10 MET H H 1 8.17 0.006 . 1 . . . . . . . . 5558 1 10 . 1 1 10 10 MET N N 15 120.638 0.02 . 1 . . . . . . . . 5558 1 11 . 1 1 10 10 MET CA C 13 60.191 0.02 . 1 . . . . . . . . 5558 1 12 . 1 1 10 10 MET HA H 1 3.853 0.02 . 1 . . . . . . . . 5558 1 13 . 1 1 10 10 MET CB C 13 30.163 0.02 . 1 . . . . . . . . 5558 1 14 . 1 1 10 10 MET HB3 H 1 1.834 0.02 . 1 . . . . . . . . 5558 1 15 . 1 1 10 10 MET HG2 H 1 0.781 0.02 . 2 . . . . . . . . 5558 1 16 . 1 1 10 10 MET HG3 H 1 0.824 0.02 . 2 . . . . . . . . 5558 1 17 . 1 1 11 11 ASP CA C 13 51.908 0.02 . 1 . . . . . . . . 5558 1 18 . 1 1 11 11 ASP HA H 1 4.505 0.02 . 1 . . . . . . . . 5558 1 19 . 1 1 11 11 ASP CB C 13 38.965 0.02 . 1 . . . . . . . . 5558 1 20 . 1 1 11 11 ASP HB3 H 1 2.61 0.02 . 1 . . . . . . . . 5558 1 21 . 1 1 12 12 GLU H H 1 8.214 0.005 . 1 . . . . . . . . 5558 1 22 . 1 1 12 12 GLU N N 15 120.638 0.02 . 1 . . . . . . . . 5558 1 23 . 1 1 12 12 GLU CA C 13 54.496 0.02 . 1 . . . . . . . . 5558 1 24 . 1 1 12 12 GLU HA H 1 4.147 0.003 . 1 . . . . . . . . 5558 1 25 . 1 1 12 12 GLU CB C 13 28.093 0.02 . 1 . . . . . . . . 5558 1 26 . 1 1 12 12 GLU HB3 H 1 1.821 0.007 . 1 . . . . . . . . 5558 1 27 . 1 1 12 12 GLU CG C 13 33.787 0.02 . 1 . . . . . . . . 5558 1 28 . 1 1 12 12 GLU HG3 H 1 2.142 0.002 . 1 . . . . . . . . 5558 1 29 . 1 1 13 13 ASN H H 1 8.397 0.006 . 1 . . . . . . . . 5558 1 30 . 1 1 13 13 ASN N N 15 118.729 0.02 . 1 . . . . . . . . 5558 1 31 . 1 1 13 13 ASN CA C 13 50.872 0.02 . 1 . . . . . . . . 5558 1 32 . 1 1 13 13 ASN HA H 1 4.531 0.004 . 1 . . . . . . . . 5558 1 33 . 1 1 13 13 ASN CB C 13 36.376 0.02 . 1 . . . . . . . . 5558 1 34 . 1 1 13 13 ASN HB3 H 1 2.58 0.007 . 1 . . . . . . . . 5558 1 35 . 1 1 13 13 ASN ND2 N 15 113.316 0.02 . 1 . . . . . . . . 5558 1 36 . 1 1 13 13 ASN HD21 H 1 7.561 0.011 . 1 . . . . . . . . 5558 1 37 . 1 1 13 13 ASN HD22 H 1 6.846 0.013 . 1 . . . . . . . . 5558 1 38 . 1 1 14 14 ILE H H 1 7.71 0.005 . 1 . . . . . . . . 5558 1 39 . 1 1 14 14 ILE N N 15 121.409 0.02 . 1 . . . . . . . . 5558 1 40 . 1 1 14 14 ILE CA C 13 58.311 0.02 . 1 . . . . . . . . 5558 1 41 . 1 1 14 14 ILE HA H 1 3.704 0.02 . 1 . . . . . . . . 5558 1 42 . 1 1 14 14 ILE CB C 13 36.894 0.02 . 1 . . . . . . . . 5558 1 43 . 1 1 14 14 ILE HB H 1 1.259 0.02 . 1 . . . . . . . . 5558 1 44 . 1 1 14 14 ILE CG2 C 13 15.15 0.02 . 1 . . . . . . . . 5558 1 45 . 1 1 14 14 ILE CG1 C 13 25.504 0.02 . 1 . . . . . . . . 5558 1 46 . 1 1 14 14 ILE HG13 H 1 0.853 0.02 . 1 . . . . . . . . 5558 1 47 . 1 1 14 14 ILE CD1 C 13 11.16 0.02 . 1 . . . . . . . . 5558 1 48 . 1 1 14 14 ILE HD11 H 1 0.719 0.009 . 1 . . . . . . . . 5558 1 49 . 1 1 14 14 ILE HD12 H 1 0.719 0.009 . 1 . . . . . . . . 5558 1 50 . 1 1 14 14 ILE HD13 H 1 0.719 0.009 . 1 . . . . . . . . 5558 1 51 . 1 1 15 15 ASN H H 1 8.089 0.005 . 1 . . . . . . . . 5558 1 52 . 1 1 15 15 ASN N N 15 122.184 0.02 . 1 . . . . . . . . 5558 1 53 . 1 1 15 15 ASN CA C 13 49.044 0.02 . 1 . . . . . . . . 5558 1 54 . 1 1 15 15 ASN HA H 1 4.439 0.002 . 1 . . . . . . . . 5558 1 55 . 1 1 15 15 ASN CB C 13 35.341 0.02 . 1 . . . . . . . . 5558 1 56 . 1 1 15 15 ASN HB3 H 1 2.548 0.002 . 1 . . . . . . . . 5558 1 57 . 1 1 15 15 ASN ND2 N 15 111.26 0.02 . 1 . . . . . . . . 5558 1 58 . 1 1 15 15 ASN HD21 H 1 7.568 0.007 . 1 . . . . . . . . 5558 1 59 . 1 1 15 15 ASN HD22 H 1 6.848 0.003 . 1 . . . . . . . . 5558 1 60 . 1 1 16 16 PHE H H 1 7.861 0.007 . 1 . . . . . . . . 5558 1 61 . 1 1 16 16 PHE N N 15 122.174 0.02 . 1 . . . . . . . . 5558 1 62 . 1 1 16 16 PHE CA C 13 56.676 0.02 . 1 . . . . . . . . 5558 1 63 . 1 1 16 16 PHE HA H 1 4.118 0.02 . 1 . . . . . . . . 5558 1 64 . 1 1 16 16 PHE CB C 13 35.689 0.02 . 1 . . . . . . . . 5558 1 65 . 1 1 16 16 PHE HB3 H 1 1.747 0.02 . 1 . . . . . . . . 5558 1 66 . 1 1 16 16 PHE CD1 C 13 128.355 0.02 . 1 . . . . . . . . 5558 1 67 . 1 1 16 16 PHE HD1 H 1 6.676 0.02 . 1 . . . . . . . . 5558 1 68 . 1 1 16 16 PHE HE1 H 1 6.768 0.02 . 3 . . . . . . . . 5558 1 69 . 1 1 17 17 LYS H H 1 7.811 0.005 . 1 . . . . . . . . 5558 1 70 . 1 1 17 17 LYS N N 15 116.294 0.02 . 1 . . . . . . . . 5558 1 71 . 1 1 17 17 LYS CA C 13 54.496 0.02 . 1 . . . . . . . . 5558 1 72 . 1 1 17 17 LYS HA H 1 4.216 0.02 . 1 . . . . . . . . 5558 1 73 . 1 1 17 17 LYS CB C 13 29.966 0.02 . 1 . . . . . . . . 5558 1 74 . 1 1 17 17 LYS HB3 H 1 1.819 0.001 . 1 . . . . . . . . 5558 1 75 . 1 1 17 17 LYS CG C 13 23.433 0.02 . 1 . . . . . . . . 5558 1 76 . 1 1 17 17 LYS HG3 H 1 1.518 0.003 . 1 . . . . . . . . 5558 1 77 . 1 1 17 17 LYS CD C 13 26.695 0.02 . 1 . . . . . . . . 5558 1 78 . 1 1 17 17 LYS HD3 H 1 1.708 0.02 . 1 . . . . . . . . 5558 1 79 . 1 1 17 17 LYS CE C 13 39.482 0.02 . 1 . . . . . . . . 5558 1 80 . 1 1 17 17 LYS HE3 H 1 2.983 0.02 . 1 . . . . . . . . 5558 1 81 . 1 1 18 18 GLN H H 1 7.204 0.006 . 1 . . . . . . . . 5558 1 82 . 1 1 18 18 GLN N N 15 118.84 0.02 . 1 . . . . . . . . 5558 1 83 . 1 1 18 18 GLN CA C 13 53.678 0.02 . 1 . . . . . . . . 5558 1 84 . 1 1 18 18 GLN HA H 1 4.262 0.02 . 1 . . . . . . . . 5558 1 85 . 1 1 18 18 GLN CB C 13 27.057 0.02 . 1 . . . . . . . . 5558 1 86 . 1 1 18 18 GLN HB3 H 1 2.083 0.006 . 1 . . . . . . . . 5558 1 87 . 1 1 18 18 GLN CG C 13 31.717 0.02 . 1 . . . . . . . . 5558 1 88 . 1 1 18 18 GLN HG3 H 1 2.296 0.02 . 1 . . . . . . . . 5558 1 89 . 1 1 18 18 GLN NE2 N 15 120.125 0.02 . 1 . . . . . . . . 5558 1 90 . 1 1 19 19 SER H H 1 8.382 0.004 . 1 . . . . . . . . 5558 1 91 . 1 1 19 19 SER N N 15 113.187 0.02 . 1 . . . . . . . . 5558 1 92 . 1 1 19 19 SER CA C 13 58.311 0.02 . 1 . . . . . . . . 5558 1 93 . 1 1 19 19 SER HA H 1 4.194 0.02 . 1 . . . . . . . . 5558 1 94 . 1 1 19 19 SER CB C 13 61.582 0.02 . 1 . . . . . . . . 5558 1 95 . 1 1 19 19 SER HB3 H 1 3.95 0.002 . 1 . . . . . . . . 5558 1 96 . 1 1 20 20 GLU H H 1 7.353 0.005 . 1 . . . . . . . . 5558 1 97 . 1 1 20 20 GLU N N 15 120.743 0.02 . 1 . . . . . . . . 5558 1 98 . 1 1 20 20 GLU CA C 13 51.77 0.02 . 1 . . . . . . . . 5558 1 99 . 1 1 20 20 GLU HA H 1 4.923 0.006 . 1 . . . . . . . . 5558 1 100 . 1 1 20 20 GLU CB C 13 28.331 0.02 . 1 . . . . . . . . 5558 1 101 . 1 1 20 20 GLU HB3 H 1 1.213 0.02 . 1 . . . . . . . . 5558 1 102 . 1 1 20 20 GLU CG C 13 33.787 0.02 . 1 . . . . . . . . 5558 1 103 . 1 1 20 20 GLU HG3 H 1 1.689 0.02 . 1 . . . . . . . . 5558 1 104 . 1 1 21 21 LEU H H 1 8.792 0.006 . 1 . . . . . . . . 5558 1 105 . 1 1 21 21 LEU N N 15 121.801 0.02 . 1 . . . . . . . . 5558 1 106 . 1 1 21 21 LEU CA C 13 48.166 0.02 . 1 . . . . . . . . 5558 1 107 . 1 1 21 21 LEU HA H 1 4.831 0.02 . 1 . . . . . . . . 5558 1 108 . 1 1 21 21 LEU CB C 13 42.776 0.02 . 1 . . . . . . . . 5558 1 109 . 1 1 21 21 LEU HB3 H 1 1.359 0.02 . 1 . . . . . . . . 5558 1 110 . 1 1 21 21 LEU CG C 13 24.242 0.02 . 1 . . . . . . . . 5558 1 111 . 1 1 21 21 LEU CD1 C 13 23.697 0.02 . 1 . . . . . . . . 5558 1 112 . 1 1 21 21 LEU HD11 H 1 0.802 0.003 . 1 . . . . . . . . 5558 1 113 . 1 1 21 21 LEU HD12 H 1 0.802 0.003 . 1 . . . . . . . . 5558 1 114 . 1 1 21 21 LEU HD13 H 1 0.802 0.003 . 1 . . . . . . . . 5558 1 115 . 1 1 21 21 LEU HD21 H 1 0.776 0.02 . 1 . . . . . . . . 5558 1 116 . 1 1 21 21 LEU HD22 H 1 0.776 0.02 . 1 . . . . . . . . 5558 1 117 . 1 1 21 21 LEU HD23 H 1 0.776 0.02 . 1 . . . . . . . . 5558 1 118 . 1 1 21 21 LEU HG H 1 1.31 0.02 . 1 . . . . . . . . 5558 1 119 . 1 1 22 22 PRO CA C 13 60.199 0.02 . 1 . . . . . . . . 5558 1 120 . 1 1 22 22 PRO HA H 1 4.916 0.01 . 1 . . . . . . . . 5558 1 121 . 1 1 22 22 PRO CB C 13 29.128 0.02 . 1 . . . . . . . . 5558 1 122 . 1 1 22 22 PRO HB3 H 1 1.95 0.02 . 1 . . . . . . . . 5558 1 123 . 1 1 22 22 PRO CG C 13 24.986 0.02 . 1 . . . . . . . . 5558 1 124 . 1 1 22 22 PRO HG3 H 1 2.069 0.02 . 1 . . . . . . . . 5558 1 125 . 1 1 22 22 PRO CD C 13 47.954 0.02 . 1 . . . . . . . . 5558 1 126 . 1 1 22 22 PRO HD3 H 1 3.293 0.02 . 1 . . . . . . . . 5558 1 127 . 1 1 23 23 VAL H H 1 8.852 0.007 . 1 . . . . . . . . 5558 1 128 . 1 1 23 23 VAL N N 15 118.326 0.02 . 1 . . . . . . . . 5558 1 129 . 1 1 23 23 VAL CA C 13 55.858 0.02 . 1 . . . . . . . . 5558 1 130 . 1 1 23 23 VAL HA H 1 5.633 0.001 . 1 . . . . . . . . 5558 1 131 . 1 1 23 23 VAL CB C 13 34.054 0.02 . 1 . . . . . . . . 5558 1 132 . 1 1 23 23 VAL HB H 1 2.115 0.003 . 1 . . . . . . . . 5558 1 133 . 1 1 23 23 VAL CG1 C 13 20.327 0.02 . 1 . . . . . . . . 5558 1 134 . 1 1 23 23 VAL HG11 H 1 0.661 0.003 . 1 . . . . . . . . 5558 1 135 . 1 1 23 23 VAL HG12 H 1 0.661 0.003 . 1 . . . . . . . . 5558 1 136 . 1 1 23 23 VAL HG13 H 1 0.661 0.003 . 1 . . . . . . . . 5558 1 137 . 1 1 23 23 VAL CG2 C 13 16.338 0.02 . 1 . . . . . . . . 5558 1 138 . 1 1 23 23 VAL HG21 H 1 0.212 0.004 . 1 . . . . . . . . 5558 1 139 . 1 1 23 23 VAL HG22 H 1 0.212 0.004 . 1 . . . . . . . . 5558 1 140 . 1 1 23 23 VAL HG23 H 1 0.212 0.004 . 1 . . . . . . . . 5558 1 141 . 1 1 24 24 THR H H 1 9.161 0.006 . 1 . . . . . . . . 5558 1 142 . 1 1 24 24 THR N N 15 111.646 0.02 . 1 . . . . . . . . 5558 1 143 . 1 1 24 24 THR CA C 13 57.602 0.02 . 1 . . . . . . . . 5558 1 144 . 1 1 24 24 THR HA H 1 5.31 0.003 . 1 . . . . . . . . 5558 1 145 . 1 1 24 24 THR CB C 13 70.303 0.02 . 1 . . . . . . . . 5558 1 146 . 1 1 24 24 THR HB H 1 3.972 0.001 . 1 . . . . . . . . 5558 1 147 . 1 1 24 24 THR CG2 C 13 19.609 0.02 . 1 . . . . . . . . 5558 1 148 . 1 1 24 24 THR HG21 H 1 1.022 0.001 . 1 . . . . . . . . 5558 1 149 . 1 1 24 24 THR HG22 H 1 1.022 0.001 . 1 . . . . . . . . 5558 1 150 . 1 1 24 24 THR HG23 H 1 1.022 0.001 . 1 . . . . . . . . 5558 1 151 . 1 1 25 25 CYS H H 1 8.41 0.002 . 1 . . . . . . . . 5558 1 152 . 1 1 25 25 CYS N N 15 122.184 0.02 . 1 . . . . . . . . 5558 1 153 . 1 1 25 25 CYS CA C 13 56.676 0.02 . 1 . . . . . . . . 5558 1 154 . 1 1 25 25 CYS HA H 1 4.371 0.008 . 1 . . . . . . . . 5558 1 155 . 1 1 25 25 CYS CB C 13 25.332 0.02 . 1 . . . . . . . . 5558 1 156 . 1 1 25 25 CYS HB3 H 1 1.583 0.004 . 1 . . . . . . . . 5558 1 157 . 1 1 26 26 GLY H H 1 8.822 0.005 . 1 . . . . . . . . 5558 1 158 . 1 1 26 26 GLY N N 15 117.711 0.02 . 1 . . . . . . . . 5558 1 159 . 1 1 26 26 GLY CA C 13 44.659 0.02 . 1 . . . . . . . . 5558 1 160 . 1 1 26 26 GLY HA2 H 1 4.042 0.003 . 1 . . . . . . . . 5558 1 161 . 1 1 26 26 GLY HA3 H 1 3.513 0.02 . 1 . . . . . . . . 5558 1 162 . 1 1 27 27 GLU H H 1 9.15 0.005 . 1 . . . . . . . . 5558 1 163 . 1 1 27 27 GLU N N 15 126.42 0.02 . 1 . . . . . . . . 5558 1 164 . 1 1 27 27 GLU CA C 13 53.971 0.02 . 1 . . . . . . . . 5558 1 165 . 1 1 27 27 GLU HA H 1 4.238 0.004 . 1 . . . . . . . . 5558 1 166 . 1 1 27 27 GLU CB C 13 27.785 0.02 . 1 . . . . . . . . 5558 1 167 . 1 1 27 27 GLU HB3 H 1 1.73 0.001 . 1 . . . . . . . . 5558 1 168 . 1 1 27 27 GLU CG C 13 34.054 0.02 . 1 . . . . . . . . 5558 1 169 . 1 1 27 27 GLU HG3 H 1 2.124 0.02 . 1 . . . . . . . . 5558 1 170 . 1 1 28 28 VAL H H 1 8.038 0.005 . 1 . . . . . . . . 5558 1 171 . 1 1 28 28 VAL N N 15 121.024 0.02 . 1 . . . . . . . . 5558 1 172 . 1 1 28 28 VAL CA C 13 59.946 0.02 . 1 . . . . . . . . 5558 1 173 . 1 1 28 28 VAL HA H 1 4.09 0.02 . 1 . . . . . . . . 5558 1 174 . 1 1 28 28 VAL CB C 13 30.163 0.02 . 1 . . . . . . . . 5558 1 175 . 1 1 28 28 VAL HB H 1 1.757 0.002 . 1 . . . . . . . . 5558 1 176 . 1 1 28 28 VAL CG1 C 13 19.609 0.02 . 1 . . . . . . . . 5558 1 177 . 1 1 28 28 VAL HG11 H 1 0.661 0.006 . 1 . . . . . . . . 5558 1 178 . 1 1 28 28 VAL HG12 H 1 0.661 0.006 . 1 . . . . . . . . 5558 1 179 . 1 1 28 28 VAL HG13 H 1 0.661 0.006 . 1 . . . . . . . . 5558 1 180 . 1 1 29 29 LYS H H 1 8.422 0.008 . 1 . . . . . . . . 5558 1 181 . 1 1 29 29 LYS N N 15 124.695 0.02 . 1 . . . . . . . . 5558 1 182 . 1 1 29 29 LYS CA C 13 52.587 0.02 . 1 . . . . . . . . 5558 1 183 . 1 1 29 29 LYS HA H 1 5.073 0.002 . 1 . . . . . . . . 5558 1 184 . 1 1 29 29 LYS CB C 13 33.27 0.02 . 1 . . . . . . . . 5558 1 185 . 1 1 29 29 LYS HB3 H 1 1.607 0.02 . 1 . . . . . . . . 5558 1 186 . 1 1 29 29 LYS CG C 13 22.915 0.02 . 1 . . . . . . . . 5558 1 187 . 1 1 29 29 LYS HG3 H 1 1.301 0.02 . 1 . . . . . . . . 5558 1 188 . 1 1 29 29 LYS HD3 H 1 1.525 0.02 . 1 . . . . . . . . 5558 1 189 . 1 1 29 29 LYS CE C 13 40.0 0.02 . 1 . . . . . . . . 5558 1 190 . 1 1 29 29 LYS HE3 H 1 2.791 0.02 . 1 . . . . . . . . 5558 1 191 . 1 1 30 30 GLY H H 1 8.541 0.004 . 1 . . . . . . . . 5558 1 192 . 1 1 30 30 GLY N N 15 106.507 0.02 . 1 . . . . . . . . 5558 1 193 . 1 1 30 30 GLY CA C 13 43.321 0.02 . 1 . . . . . . . . 5558 1 194 . 1 1 30 30 GLY HA2 H 1 4.463 0.001 . 1 . . . . . . . . 5558 1 195 . 1 1 30 30 GLY HA3 H 1 3.111 0.001 . 1 . . . . . . . . 5558 1 196 . 1 1 31 31 THR H H 1 8.478 0.004 . 1 . . . . . . . . 5558 1 197 . 1 1 31 31 THR N N 15 117.838 0.02 . 1 . . . . . . . . 5558 1 198 . 1 1 31 31 THR CA C 13 59.156 0.02 . 1 . . . . . . . . 5558 1 199 . 1 1 31 31 THR HA H 1 4.704 0.006 . 1 . . . . . . . . 5558 1 200 . 1 1 31 31 THR CB C 13 68.474 0.02 . 1 . . . . . . . . 5558 1 201 . 1 1 31 31 THR HB H 1 3.7 0.003 . 1 . . . . . . . . 5558 1 202 . 1 1 31 31 THR CG2 C 13 19.064 0.02 . 1 . . . . . . . . 5558 1 203 . 1 1 31 31 THR HG21 H 1 0.428 0.016 . 1 . . . . . . . . 5558 1 204 . 1 1 31 31 THR HG22 H 1 0.428 0.016 . 1 . . . . . . . . 5558 1 205 . 1 1 31 31 THR HG23 H 1 0.428 0.016 . 1 . . . . . . . . 5558 1 206 . 1 1 32 32 LEU H H 1 9.665 0.008 . 1 . . . . . . . . 5558 1 207 . 1 1 32 32 LEU N N 15 129.134 0.02 . 1 . . . . . . . . 5558 1 208 . 1 1 32 32 LEU CA C 13 52.425 0.02 . 1 . . . . . . . . 5558 1 209 . 1 1 32 32 LEU HA H 1 4.616 0.02 . 1 . . . . . . . . 5558 1 210 . 1 1 32 32 LEU CB C 13 42.589 0.02 . 1 . . . . . . . . 5558 1 211 . 1 1 32 32 LEU HB3 H 1 1.172 0.02 . 1 . . . . . . . . 5558 1 212 . 1 1 32 32 LEU CG C 13 26.022 0.02 . 1 . . . . . . . . 5558 1 213 . 1 1 32 32 LEU CD1 C 13 24.242 0.02 . 1 . . . . . . . . 5558 1 214 . 1 1 32 32 LEU HD11 H 1 0.398 0.038 . 1 . . . . . . . . 5558 1 215 . 1 1 32 32 LEU HD12 H 1 0.398 0.038 . 1 . . . . . . . . 5558 1 216 . 1 1 32 32 LEU HD13 H 1 0.398 0.038 . 1 . . . . . . . . 5558 1 217 . 1 1 32 32 LEU CD2 C 13 22.398 0.02 . 1 . . . . . . . . 5558 1 218 . 1 1 32 32 LEU HD21 H 1 0.337 0.02 . 1 . . . . . . . . 5558 1 219 . 1 1 32 32 LEU HD22 H 1 0.337 0.02 . 1 . . . . . . . . 5558 1 220 . 1 1 32 32 LEU HD23 H 1 0.337 0.02 . 1 . . . . . . . . 5558 1 221 . 1 1 32 32 LEU HG H 1 1.228 0.02 . 1 . . . . . . . . 5558 1 222 . 1 1 33 33 TYR H H 1 8.933 0.005 . 1 . . . . . . . . 5558 1 223 . 1 1 33 33 TYR N N 15 126.873 0.02 . 1 . . . . . . . . 5558 1 224 . 1 1 33 33 TYR CA C 13 55.313 0.02 . 1 . . . . . . . . 5558 1 225 . 1 1 33 33 TYR HA H 1 4.653 0.015 . 1 . . . . . . . . 5558 1 226 . 1 1 33 33 TYR CB C 13 35.395 0.02 . 1 . . . . . . . . 5558 1 227 . 1 1 33 33 TYR HB3 H 1 3.021 0.001 . 1 . . . . . . . . 5558 1 228 . 1 1 33 33 TYR CD1 C 13 131.081 0.02 . 1 . . . . . . . . 5558 1 229 . 1 1 33 33 TYR HD1 H 1 7.255 0.02 . 1 . . . . . . . . 5558 1 230 . 1 1 33 33 TYR CE1 C 13 116.363 0.02 . 1 . . . . . . . . 5558 1 231 . 1 1 33 33 TYR HE1 H 1 6.525 0.02 . 1 . . . . . . . . 5558 1 232 . 1 1 34 34 LYS H H 1 8.738 0.006 . 1 . . . . . . . . 5558 1 233 . 1 1 34 34 LYS N N 15 128.071 0.02 . 1 . . . . . . . . 5558 1 234 . 1 1 34 34 LYS CA C 13 59.401 0.02 . 1 . . . . . . . . 5558 1 235 . 1 1 34 34 LYS HA H 1 3.705 0.02 . 1 . . . . . . . . 5558 1 236 . 1 1 34 34 LYS CB C 13 31.199 0.02 . 1 . . . . . . . . 5558 1 237 . 1 1 34 34 LYS HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5558 1 238 . 1 1 34 34 LYS CG C 13 24.469 0.02 . 1 . . . . . . . . 5558 1 239 . 1 1 34 34 LYS HG3 H 1 1.082 0.02 . 1 . . . . . . . . 5558 1 240 . 1 1 34 34 LYS CD C 13 28.61 0.02 . 1 . . . . . . . . 5558 1 241 . 1 1 34 34 LYS HD3 H 1 1.749 0.02 . 1 . . . . . . . . 5558 1 242 . 1 1 34 34 LYS CE C 13 40.0 0.02 . 1 . . . . . . . . 5558 1 243 . 1 1 34 34 LYS HE3 H 1 3.036 0.02 . 1 . . . . . . . . 5558 1 244 . 1 1 35 35 GLU H H 1 9.584 0.007 . 1 . . . . . . . . 5558 1 245 . 1 1 35 35 GLU N N 15 115.835 0.02 . 1 . . . . . . . . 5558 1 246 . 1 1 35 35 GLU CA C 13 56.567 0.02 . 1 . . . . . . . . 5558 1 247 . 1 1 35 35 GLU HA H 1 4.025 0.006 . 1 . . . . . . . . 5558 1 248 . 1 1 35 35 GLU CB C 13 27.057 0.02 . 1 . . . . . . . . 5558 1 249 . 1 1 35 35 GLU HB3 H 1 1.967 0.02 . 1 . . . . . . . . 5558 1 250 . 1 1 35 35 GLU CG C 13 33.787 0.02 . 1 . . . . . . . . 5558 1 251 . 1 1 35 35 GLU HG3 H 1 2.298 0.02 . 1 . . . . . . . . 5558 1 252 . 1 1 36 36 ARG H H 1 6.943 0.004 . 1 . . . . . . . . 5558 1 253 . 1 1 36 36 ARG N N 15 115.371 0.02 . 1 . . . . . . . . 5558 1 254 . 1 1 36 36 ARG CA C 13 55.532 0.02 . 1 . . . . . . . . 5558 1 255 . 1 1 36 36 ARG HA H 1 4.219 0.02 . 1 . . . . . . . . 5558 1 256 . 1 1 36 36 ARG CB C 13 29.128 0.02 . 1 . . . . . . . . 5558 1 257 . 1 1 36 36 ARG HB3 H 1 1.794 0.02 . 1 . . . . . . . . 5558 1 258 . 1 1 36 36 ARG CG C 13 26.022 0.02 . 1 . . . . . . . . 5558 1 259 . 1 1 36 36 ARG HG3 H 1 1.665 0.02 . 1 . . . . . . . . 5558 1 260 . 1 1 36 36 ARG CD C 13 41.035 0.02 . 1 . . . . . . . . 5558 1 261 . 1 1 36 36 ARG HD3 H 1 2.796 0.02 . 1 . . . . . . . . 5558 1 262 . 1 1 37 37 PHE H H 1 8.184 0.006 . 1 . . . . . . . . 5558 1 263 . 1 1 37 37 PHE N N 15 121.643 0.02 . 1 . . . . . . . . 5558 1 264 . 1 1 37 37 PHE CA C 13 57.766 0.02 . 1 . . . . . . . . 5558 1 265 . 1 1 37 37 PHE HA H 1 4.237 0.02 . 1 . . . . . . . . 5558 1 266 . 1 1 37 37 PHE CB C 13 38.447 0.02 . 1 . . . . . . . . 5558 1 267 . 1 1 37 37 PHE HB3 H 1 2.992 0.02 . 1 . . . . . . . . 5558 1 268 . 1 1 37 37 PHE CD1 C 13 129.446 0.02 . 1 . . . . . . . . 5558 1 269 . 1 1 37 37 PHE HD1 H 1 7.181 0.02 . 3 . . . . . . . . 5558 1 270 . 1 1 37 37 PHE HE1 H 1 7.258 0.02 . 3 . . . . . . . . 5558 1 271 . 1 1 38 38 LYS H H 1 7.926 0.006 . 1 . . . . . . . . 5558 1 272 . 1 1 38 38 LYS N N 15 112.598 0.02 . 1 . . . . . . . . 5558 1 273 . 1 1 38 38 LYS CA C 13 55.532 0.02 . 1 . . . . . . . . 5558 1 274 . 1 1 38 38 LYS HA H 1 3.711 0.004 . 1 . . . . . . . . 5558 1 275 . 1 1 38 38 LYS CB C 13 30.163 0.02 . 1 . . . . . . . . 5558 1 276 . 1 1 38 38 LYS HB3 H 1 1.754 0.02 . 1 . . . . . . . . 5558 1 277 . 1 1 38 38 LYS CG C 13 21.88 0.02 . 1 . . . . . . . . 5558 1 278 . 1 1 38 38 LYS HG3 H 1 1.53 0.02 . 1 . . . . . . . . 5558 1 279 . 1 1 38 38 LYS HD3 H 1 1.178 0.005 . 1 . . . . . . . . 5558 1 280 . 1 1 38 38 LYS CE C 13 39.482 0.02 . 1 . . . . . . . . 5558 1 281 . 1 1 38 38 LYS HE3 H 1 2.897 0.02 . 1 . . . . . . . . 5558 1 282 . 1 1 39 39 GLN H H 1 7.26 0.007 . 1 . . . . . . . . 5558 1 283 . 1 1 39 39 GLN N N 15 115.38 0.02 . 1 . . . . . . . . 5558 1 284 . 1 1 39 39 GLN CA C 13 54.223 0.02 . 1 . . . . . . . . 5558 1 285 . 1 1 39 39 GLN HA H 1 4.072 0.008 . 1 . . . . . . . . 5558 1 286 . 1 1 39 39 GLN CB C 13 26.539 0.02 . 1 . . . . . . . . 5558 1 287 . 1 1 39 39 GLN HB3 H 1 1.978 0.02 . 1 . . . . . . . . 5558 1 288 . 1 1 39 39 GLN CG C 13 31.717 0.02 . 1 . . . . . . . . 5558 1 289 . 1 1 39 39 GLN HG3 H 1 2.315 0.006 . 1 . . . . . . . . 5558 1 290 . 1 1 39 39 GLN NE2 N 15 111.774 0.02 . 1 . . . . . . . . 5558 1 291 . 1 1 39 39 GLN HE21 H 1 7.353 0.003 . 1 . . . . . . . . 5558 1 292 . 1 1 39 39 GLN HE22 H 1 6.847 0.002 . 1 . . . . . . . . 5558 1 293 . 1 1 40 40 GLY H H 1 7.208 0.005 . 1 . . . . . . . . 5558 1 294 . 1 1 40 40 GLY N N 15 106.379 0.02 . 1 . . . . . . . . 5558 1 295 . 1 1 40 40 GLY CA C 13 42.589 0.02 . 1 . . . . . . . . 5558 1 296 . 1 1 40 40 GLY HA2 H 1 4.537 0.002 . 1 . . . . . . . . 5558 1 297 . 1 1 40 40 GLY HA3 H 1 3.715 0.02 . 1 . . . . . . . . 5558 1 298 . 1 1 41 41 THR H H 1 8.379 0.007 . 1 . . . . . . . . 5558 1 299 . 1 1 41 41 THR N N 15 111.121 0.02 . 1 . . . . . . . . 5558 1 300 . 1 1 41 41 THR CA C 13 61.582 0.02 . 1 . . . . . . . . 5558 1 301 . 1 1 41 41 THR HA H 1 3.815 0.02 . 1 . . . . . . . . 5558 1 302 . 1 1 41 41 THR CB C 13 65.886 0.02 . 1 . . . . . . . . 5558 1 303 . 1 1 41 41 THR HB H 1 4.292 0.02 . 1 . . . . . . . . 5558 1 304 . 1 1 41 41 THR CG2 C 13 20.427 0.02 . 1 . . . . . . . . 5558 1 305 . 1 1 41 41 THR HG21 H 1 1.129 0.002 . 1 . . . . . . . . 5558 1 306 . 1 1 41 41 THR HG22 H 1 1.129 0.002 . 1 . . . . . . . . 5558 1 307 . 1 1 41 41 THR HG23 H 1 1.129 0.002 . 1 . . . . . . . . 5558 1 308 . 1 1 42 42 SER H H 1 7.967 0.004 . 1 . . . . . . . . 5558 1 309 . 1 1 42 42 SER N N 15 113.573 0.02 . 1 . . . . . . . . 5558 1 310 . 1 1 42 42 SER CA C 13 55.532 0.02 . 1 . . . . . . . . 5558 1 311 . 1 1 42 42 SER HA H 1 4.505 0.004 . 1 . . . . . . . . 5558 1 312 . 1 1 42 42 SER CB C 13 60.709 0.02 . 1 . . . . . . . . 5558 1 313 . 1 1 42 42 SER HB3 H 1 3.796 0.003 . 1 . . . . . . . . 5558 1 314 . 1 1 43 43 LYS H H 1 7.178 0.008 . 1 . . . . . . . . 5558 1 315 . 1 1 43 43 LYS N N 15 121.409 0.02 . 1 . . . . . . . . 5558 1 316 . 1 1 43 43 LYS CA C 13 51.225 0.02 . 1 . . . . . . . . 5558 1 317 . 1 1 43 43 LYS HA H 1 4.199 0.02 . 1 . . . . . . . . 5558 1 318 . 1 1 43 43 LYS CB C 13 29.646 0.02 . 1 . . . . . . . . 5558 1 319 . 1 1 43 43 LYS HB3 H 1 1.512 0.02 . 1 . . . . . . . . 5558 1 320 . 1 1 43 43 LYS CG C 13 22.335 0.02 . 1 . . . . . . . . 5558 1 321 . 1 1 43 43 LYS HG3 H 1 1.144 0.02 . 1 . . . . . . . . 5558 1 322 . 1 1 43 43 LYS CD C 13 25.608 0.02 . 1 . . . . . . . . 5558 1 323 . 1 1 43 43 LYS HD3 H 1 1.335 0.02 . 1 . . . . . . . . 5558 1 324 . 1 1 43 43 LYS CE C 13 39.778 0.02 . 1 . . . . . . . . 5558 1 325 . 1 1 43 43 LYS HE3 H 1 2.685 0.02 . 1 . . . . . . . . 5558 1 326 . 1 1 44 44 LYS H H 1 8.592 0.01 . 1 . . . . . . . . 5558 1 327 . 1 1 44 44 LYS N N 15 122.437 0.02 . 1 . . . . . . . . 5558 1 328 . 1 1 44 44 LYS CA C 13 53.678 0.02 . 1 . . . . . . . . 5558 1 329 . 1 1 44 44 LYS HA H 1 3.751 0.003 . 1 . . . . . . . . 5558 1 330 . 1 1 44 44 LYS CB C 13 29.966 0.02 . 1 . . . . . . . . 5558 1 331 . 1 1 44 44 LYS HB3 H 1 1.435 0.001 . 1 . . . . . . . . 5558 1 332 . 1 1 44 44 LYS CG C 13 27.575 0.02 . 1 . . . . . . . . 5558 1 333 . 1 1 44 44 LYS HG3 H 1 1.337 0.02 . 1 . . . . . . . . 5558 1 334 . 1 1 44 44 LYS HD3 H 1 1.1 0.02 . 1 . . . . . . . . 5558 1 335 . 1 1 44 44 LYS HE3 H 1 2.775 0.02 . 1 . . . . . . . . 5558 1 336 . 1 1 45 45 CYS H H 1 8.12 0.007 . 1 . . . . . . . . 5558 1 337 . 1 1 45 45 CYS N N 15 116.784 0.02 . 1 . . . . . . . . 5558 1 338 . 1 1 45 45 CYS CA C 13 53.978 0.02 . 1 . . . . . . . . 5558 1 339 . 1 1 45 45 CYS HA H 1 4.941 0.02 . 1 . . . . . . . . 5558 1 340 . 1 1 45 45 CYS CB C 13 27.785 0.02 . 1 . . . . . . . . 5558 1 341 . 1 1 45 45 CYS HB3 H 1 2.524 0.002 . 1 . . . . . . . . 5558 1 342 . 1 1 46 46 ILE H H 1 8.733 0.003 . 1 . . . . . . . . 5558 1 343 . 1 1 46 46 ILE N N 15 125.495 0.02 . 1 . . . . . . . . 5558 1 344 . 1 1 46 46 ILE CA C 13 57.221 0.02 . 1 . . . . . . . . 5558 1 345 . 1 1 46 46 ILE HA H 1 5.237 0.001 . 1 . . . . . . . . 5558 1 346 . 1 1 46 46 ILE CB C 13 38.964 0.02 . 1 . . . . . . . . 5558 1 347 . 1 1 46 46 ILE HB H 1 1.184 0.005 . 1 . . . . . . . . 5558 1 348 . 1 1 46 46 ILE CG2 C 13 13.885 0.02 . 1 . . . . . . . . 5558 1 349 . 1 1 46 46 ILE CG1 C 13 26.695 0.02 . 1 . . . . . . . . 5558 1 350 . 1 1 46 46 ILE HG13 H 1 0.234 0.002 . 1 . . . . . . . . 5558 1 351 . 1 1 46 46 ILE CD1 C 13 12.043 0.02 . 1 . . . . . . . . 5558 1 352 . 1 1 46 46 ILE HD11 H 1 0.36 0.008 . 1 . . . . . . . . 5558 1 353 . 1 1 46 46 ILE HD12 H 1 0.36 0.008 . 1 . . . . . . . . 5558 1 354 . 1 1 46 46 ILE HD13 H 1 0.36 0.008 . 1 . . . . . . . . 5558 1 355 . 1 1 47 47 GLN H H 1 8.688 0.004 . 1 . . . . . . . . 5558 1 356 . 1 1 47 47 GLN N N 15 127.961 0.02 . 1 . . . . . . . . 5558 1 357 . 1 1 47 47 GLN CA C 13 49.837 0.02 . 1 . . . . . . . . 5558 1 358 . 1 1 47 47 GLN HA H 1 4.925 0.001 . 1 . . . . . . . . 5558 1 359 . 1 1 47 47 GLN CB C 13 27.785 0.02 . 1 . . . . . . . . 5558 1 360 . 1 1 47 47 GLN HB3 H 1 -0.515 0.002 . 1 . . . . . . . . 5558 1 361 . 1 1 47 47 GLN CG C 13 31.199 0.02 . 1 . . . . . . . . 5558 1 362 . 1 1 47 47 GLN HG3 H 1 0.475 0.005 . 1 . . . . . . . . 5558 1 363 . 1 1 47 47 GLN NE2 N 15 110.49 0.02 . 1 . . . . . . . . 5558 1 364 . 1 1 47 47 GLN HE21 H 1 6.86 0.006 . 1 . . . . . . . . 5558 1 365 . 1 1 47 47 GLN HE22 H 1 6.111 0.008 . 1 . . . . . . . . 5558 1 366 . 1 1 48 48 SER H H 1 9.503 0.008 . 1 . . . . . . . . 5558 1 367 . 1 1 48 48 SER N N 15 123.954 0.02 . 1 . . . . . . . . 5558 1 368 . 1 1 48 48 SER CA C 13 55.532 0.02 . 1 . . . . . . . . 5558 1 369 . 1 1 48 48 SER HA H 1 4.833 0.001 . 1 . . . . . . . . 5558 1 370 . 1 1 48 48 SER CB C 13 62.78 0.02 . 1 . . . . . . . . 5558 1 371 . 1 1 48 48 SER HB3 H 1 4.023 0.02 . 1 . . . . . . . . 5558 1 372 . 1 1 49 49 GLU H H 1 8.768 0.005 . 1 . . . . . . . . 5558 1 373 . 1 1 49 49 GLU N N 15 121.997 0.02 . 1 . . . . . . . . 5558 1 374 . 1 1 49 49 GLU CA C 13 57.085 0.02 . 1 . . . . . . . . 5558 1 375 . 1 1 49 49 GLU HA H 1 3.999 0.02 . 1 . . . . . . . . 5558 1 376 . 1 1 49 49 GLU CB C 13 27.057 0.02 . 1 . . . . . . . . 5558 1 377 . 1 1 49 49 GLU HB3 H 1 2.001 0.02 . 1 . . . . . . . . 5558 1 378 . 1 1 49 49 GLU CG C 13 34.305 0.02 . 1 . . . . . . . . 5558 1 379 . 1 1 49 49 GLU HG3 H 1 2.219 0.02 . 1 . . . . . . . . 5558 1 380 . 1 1 50 50 ASP H H 1 7.969 0.003 . 1 . . . . . . . . 5558 1 381 . 1 1 50 50 ASP N N 15 115.5 0.02 . 1 . . . . . . . . 5558 1 382 . 1 1 50 50 ASP CA C 13 51.225 0.02 . 1 . . . . . . . . 5558 1 383 . 1 1 50 50 ASP HA H 1 4.576 0.02 . 1 . . . . . . . . 5558 1 384 . 1 1 50 50 ASP CB C 13 37.052 0.02 . 1 . . . . . . . . 5558 1 385 . 1 1 50 50 ASP HB3 H 1 2.63 0.002 . 1 . . . . . . . . 5558 1 386 . 1 1 51 51 LYS H H 1 7.826 0.005 . 1 . . . . . . . . 5558 1 387 . 1 1 51 51 LYS N N 15 110.508 0.02 . 1 . . . . . . . . 5558 1 388 . 1 1 51 51 LYS CA C 13 54.768 0.02 . 1 . . . . . . . . 5558 1 389 . 1 1 51 51 LYS HA H 1 3.471 0.005 . 1 . . . . . . . . 5558 1 390 . 1 1 51 51 LYS CB C 13 25.504 0.02 . 1 . . . . . . . . 5558 1 391 . 1 1 51 51 LYS HB3 H 1 1.778 0.008 . 1 . . . . . . . . 5558 1 392 . 1 1 51 51 LYS CG C 13 22.581 0.02 . 1 . . . . . . . . 5558 1 393 . 1 1 51 51 LYS HG3 H 1 1.069 0.02 . 1 . . . . . . . . 5558 1 394 . 1 1 51 51 LYS CD C 13 25.936 0.02 . 1 . . . . . . . . 5558 1 395 . 1 1 51 51 LYS HD3 H 1 1.477 0.02 . 1 . . . . . . . . 5558 1 396 . 1 1 51 51 LYS CE C 13 39.822 0.02 . 1 . . . . . . . . 5558 1 397 . 1 1 51 51 LYS HE3 H 1 2.875 0.02 . 1 . . . . . . . . 5558 1 398 . 1 1 52 52 LYS H H 1 7.176 0.008 . 1 . . . . . . . . 5558 1 399 . 1 1 52 52 LYS N N 15 120.382 0.02 . 1 . . . . . . . . 5558 1 400 . 1 1 52 52 LYS CA C 13 53.461 0.02 . 1 . . . . . . . . 5558 1 401 . 1 1 52 52 LYS HA H 1 4.237 0.002 . 1 . . . . . . . . 5558 1 402 . 1 1 52 52 LYS CB C 13 31.717 0.02 . 1 . . . . . . . . 5558 1 403 . 1 1 52 52 LYS HB3 H 1 1.38 0.02 . 1 . . . . . . . . 5558 1 404 . 1 1 52 52 LYS CG C 13 23.433 0.02 . 1 . . . . . . . . 5558 1 405 . 1 1 52 52 LYS HG3 H 1 1.043 0.02 . 1 . . . . . . . . 5558 1 406 . 1 1 52 52 LYS CD C 13 27.057 0.02 . 1 . . . . . . . . 5558 1 407 . 1 1 52 52 LYS HD3 H 1 1.535 0.02 . 1 . . . . . . . . 5558 1 408 . 1 1 52 52 LYS CE C 13 40.0 0.02 . 1 . . . . . . . . 5558 1 409 . 1 1 52 52 LYS HE3 H 1 2.826 0.02 . 1 . . . . . . . . 5558 1 410 . 1 1 53 53 TRP H H 1 8.238 0.005 . 1 . . . . . . . . 5558 1 411 . 1 1 53 53 TRP N N 15 119.508 0.02 . 1 . . . . . . . . 5558 1 412 . 1 1 53 53 TRP CA C 13 54.223 0.02 . 1 . . . . . . . . 5558 1 413 . 1 1 53 53 TRP HA H 1 5.267 0.002 . 1 . . . . . . . . 5558 1 414 . 1 1 53 53 TRP CB C 13 29.966 0.02 . 1 . . . . . . . . 5558 1 415 . 1 1 53 53 TRP HB3 H 1 2.768 0.001 . 1 . . . . . . . . 5558 1 416 . 1 1 53 53 TRP CD1 C 13 116.636 0.02 . 1 . . . . . . . . 5558 1 417 . 1 1 53 53 TRP HD1 H 1 7.023 0.058 . 1 . . . . . . . . 5558 1 418 . 1 1 53 53 TRP NE1 N 15 129.246 0.02 . 1 . . . . . . . . 5558 1 419 . 1 1 53 53 TRP HE1 H 1 9.884 0.005 . 1 . . . . . . . . 5558 1 420 . 1 1 53 53 TRP HE3 H 1 6.882 0.02 . 1 . . . . . . . . 5558 1 421 . 1 1 53 53 TRP CZ2 C 13 112.275 0.02 . 1 . . . . . . . . 5558 1 422 . 1 1 53 53 TRP CZ3 C 13 118.544 0.02 . 1 . . . . . . . . 5558 1 423 . 1 1 53 53 TRP CH2 C 13 122.087 0.02 . 1 . . . . . . . . 5558 1 424 . 1 1 53 53 TRP HH2 H 1 5.67 0.02 . 1 . . . . . . . . 5558 1 425 . 1 1 54 54 PHE H H 1 9.752 0.002 . 1 . . . . . . . . 5558 1 426 . 1 1 54 54 PHE N N 15 118.871 0.02 . 1 . . . . . . . . 5558 1 427 . 1 1 54 54 PHE CA C 13 55.04 0.02 . 1 . . . . . . . . 5558 1 428 . 1 1 54 54 PHE HA H 1 5.217 0.001 . 1 . . . . . . . . 5558 1 429 . 1 1 54 54 PHE CB C 13 42.231 0.02 . 1 . . . . . . . . 5558 1 430 . 1 1 54 54 PHE HB3 H 1 2.537 0.002 . 1 . . . . . . . . 5558 1 431 . 1 1 54 54 PHE CD1 C 13 129.446 0.02 . 1 . . . . . . . . 5558 1 432 . 1 1 54 54 PHE HD1 H 1 7.136 0.001 . 3 . . . . . . . . 5558 1 433 . 1 1 54 54 PHE HE1 H 1 7.323 0.02 . 3 . . . . . . . . 5558 1 434 . 1 1 55 55 THR H H 1 9.389 0.006 . 1 . . . . . . . . 5558 1 435 . 1 1 55 55 THR N N 15 115.871 0.02 . 1 . . . . . . . . 5558 1 436 . 1 1 55 55 THR CA C 13 58.311 0.02 . 1 . . . . . . . . 5558 1 437 . 1 1 55 55 THR HA H 1 4.951 0.02 . 1 . . . . . . . . 5558 1 438 . 1 1 55 55 THR CB C 13 65.368 0.02 . 1 . . . . . . . . 5558 1 439 . 1 1 55 55 THR HB H 1 4.537 0.002 . 1 . . . . . . . . 5558 1 440 . 1 1 55 55 THR CG2 C 13 19.291 0.02 . 1 . . . . . . . . 5558 1 441 . 1 1 55 55 THR HG21 H 1 0.98 0.003 . 1 . . . . . . . . 5558 1 442 . 1 1 55 55 THR HG22 H 1 0.98 0.003 . 1 . . . . . . . . 5558 1 443 . 1 1 55 55 THR HG23 H 1 0.98 0.003 . 1 . . . . . . . . 5558 1 444 . 1 1 56 56 PRO CA C 13 64.58 0.02 . 1 . . . . . . . . 5558 1 445 . 1 1 56 56 PRO HA H 1 3.799 0.02 . 1 . . . . . . . . 5558 1 446 . 1 1 56 56 PRO CB C 13 28.093 0.02 . 1 . . . . . . . . 5558 1 447 . 1 1 56 56 PRO HB3 H 1 0.333 0.02 . 1 . . . . . . . . 5558 1 448 . 1 1 56 56 PRO CG C 13 26.022 0.02 . 1 . . . . . . . . 5558 1 449 . 1 1 56 56 PRO HG3 H 1 1.073 0.02 . 1 . . . . . . . . 5558 1 450 . 1 1 56 56 PRO CD C 13 47.766 0.02 . 1 . . . . . . . . 5558 1 451 . 1 1 56 56 PRO HD3 H 1 3.67 0.02 . 1 . . . . . . . . 5558 1 452 . 1 1 57 57 ARG H H 1 8.116 0.002 . 1 . . . . . . . . 5558 1 453 . 1 1 57 57 ARG N N 15 116.142 0.02 . 1 . . . . . . . . 5558 1 454 . 1 1 57 57 ARG CA C 13 56.131 0.02 . 1 . . . . . . . . 5558 1 455 . 1 1 57 57 ARG HA H 1 4.101 0.005 . 1 . . . . . . . . 5558 1 456 . 1 1 57 57 ARG HB3 H 1 1.756 0.02 . 1 . . . . . . . . 5558 1 457 . 1 1 57 57 ARG HG3 H 1 1.552 0.02 . 1 . . . . . . . . 5558 1 458 . 1 1 57 57 ARG HD3 H 1 1.826 0.02 . 1 . . . . . . . . 5558 1 459 . 1 1 58 58 GLU H H 1 7.825 0.005 . 1 . . . . . . . . 5558 1 460 . 1 1 58 58 GLU N N 15 117.01 0.02 . 1 . . . . . . . . 5558 1 461 . 1 1 58 58 GLU CA C 13 56.567 0.02 . 1 . . . . . . . . 5558 1 462 . 1 1 58 58 GLU HA H 1 3.949 0.001 . 1 . . . . . . . . 5558 1 463 . 1 1 58 58 GLU CB C 13 28.331 0.02 . 1 . . . . . . . . 5558 1 464 . 1 1 58 58 GLU HB3 H 1 2.412 0.02 . 1 . . . . . . . . 5558 1 465 . 1 1 58 58 GLU CG C 13 34.823 0.02 . 1 . . . . . . . . 5558 1 466 . 1 1 58 58 GLU HG3 H 1 2.354 0.001 . 1 . . . . . . . . 5558 1 467 . 1 1 59 59 PHE H H 1 8.964 0.004 . 1 . . . . . . . . 5558 1 468 . 1 1 59 59 PHE N N 15 123.722 0.02 . 1 . . . . . . . . 5558 1 469 . 1 1 59 59 PHE CA C 13 58.856 0.02 . 1 . . . . . . . . 5558 1 470 . 1 1 59 59 PHE HA H 1 3.655 0.004 . 1 . . . . . . . . 5558 1 471 . 1 1 59 59 PHE CB C 13 37.411 0.02 . 1 . . . . . . . . 5558 1 472 . 1 1 59 59 PHE HB3 H 1 2.833 0.006 . 1 . . . . . . . . 5558 1 473 . 1 1 59 59 PHE CD1 C 13 128.628 0.02 . 1 . . . . . . . . 5558 1 474 . 1 1 59 59 PHE HD1 H 1 6.341 0.003 . 3 . . . . . . . . 5558 1 475 . 1 1 59 59 PHE CE1 C 13 128.335 0.02 . 1 . . . . . . . . 5558 1 476 . 1 1 59 59 PHE HE1 H 1 6.439 0.02 . 3 . . . . . . . . 5558 1 477 . 1 1 60 60 GLU H H 1 8.036 0.005 . 1 . . . . . . . . 5558 1 478 . 1 1 60 60 GLU N N 15 119.611 0.02 . 1 . . . . . . . . 5558 1 479 . 1 1 60 60 GLU CA C 13 56.403 0.02 . 1 . . . . . . . . 5558 1 480 . 1 1 60 60 GLU HA H 1 4.536 0.002 . 1 . . . . . . . . 5558 1 481 . 1 1 60 60 GLU CB C 13 28.093 0.02 . 1 . . . . . . . . 5558 1 482 . 1 1 60 60 GLU HB3 H 1 2.675 0.002 . 1 . . . . . . . . 5558 1 483 . 1 1 60 60 GLU CG C 13 35.858 0.02 . 1 . . . . . . . . 5558 1 484 . 1 1 60 60 GLU HG3 H 1 1.693 0.02 . 1 . . . . . . . . 5558 1 485 . 1 1 61 61 ILE H H 1 7.646 0.004 . 1 . . . . . . . . 5558 1 486 . 1 1 61 61 ILE N N 15 119.165 0.02 . 1 . . . . . . . . 5558 1 487 . 1 1 61 61 ILE CA C 13 62.78 0.02 . 1 . . . . . . . . 5558 1 488 . 1 1 61 61 ILE HA H 1 3.512 0.001 . 1 . . . . . . . . 5558 1 489 . 1 1 61 61 ILE CB C 13 36.234 0.02 . 1 . . . . . . . . 5558 1 490 . 1 1 61 61 ILE HB H 1 1.852 0.02 . 1 . . . . . . . . 5558 1 491 . 1 1 61 61 ILE CG2 C 13 14.632 0.02 . 1 . . . . . . . . 5558 1 492 . 1 1 61 61 ILE CG1 C 13 27.513 0.02 . 1 . . . . . . . . 5558 1 493 . 1 1 61 61 ILE HG13 H 1 0.877 0.02 . 1 . . . . . . . . 5558 1 494 . 1 1 61 61 ILE CD1 C 13 11.978 0.02 . 1 . . . . . . . . 5558 1 495 . 1 1 61 61 ILE HD11 H 1 0.797 0.004 . 1 . . . . . . . . 5558 1 496 . 1 1 61 61 ILE HD12 H 1 0.797 0.004 . 1 . . . . . . . . 5558 1 497 . 1 1 61 61 ILE HD13 H 1 0.797 0.004 . 1 . . . . . . . . 5558 1 498 . 1 1 62 62 GLU H H 1 7.97 0.006 . 1 . . . . . . . . 5558 1 499 . 1 1 62 62 GLU N N 15 123.85 0.02 . 1 . . . . . . . . 5558 1 500 . 1 1 62 62 GLU CA C 13 56.049 0.02 . 1 . . . . . . . . 5558 1 501 . 1 1 62 62 GLU HA H 1 3.924 0.001 . 1 . . . . . . . . 5558 1 502 . 1 1 62 62 GLU CB C 13 26.469 0.02 . 1 . . . . . . . . 5558 1 503 . 1 1 62 62 GLU HB3 H 1 1.384 0.02 . 1 . . . . . . . . 5558 1 504 . 1 1 62 62 GLU CG C 13 31.874 0.02 . 1 . . . . . . . . 5558 1 505 . 1 1 62 62 GLU HG3 H 1 1.76 0.02 . 1 . . . . . . . . 5558 1 506 . 1 1 63 63 GLY H H 1 7.709 0.004 . 1 . . . . . . . . 5558 1 507 . 1 1 63 63 GLY N N 15 103.295 0.02 . 1 . . . . . . . . 5558 1 508 . 1 1 63 63 GLY CA C 13 43.624 0.02 . 1 . . . . . . . . 5558 1 509 . 1 1 63 63 GLY HA2 H 1 3.825 0.001 . 1 . . . . . . . . 5558 1 510 . 1 1 63 63 GLY HA3 H 1 3.194 0.02 . 1 . . . . . . . . 5558 1 511 . 1 1 64 64 ASP H H 1 7.972 0.005 . 1 . . . . . . . . 5558 1 512 . 1 1 64 64 ASP N N 15 117.212 0.02 . 1 . . . . . . . . 5558 1 513 . 1 1 64 64 ASP CA C 13 52.315 0.02 . 1 . . . . . . . . 5558 1 514 . 1 1 64 64 ASP HA H 1 4.685 0.02 . 1 . . . . . . . . 5558 1 515 . 1 1 64 64 ASP CB C 13 38.142 0.02 . 1 . . . . . . . . 5558 1 516 . 1 1 64 64 ASP HB3 H 1 2.438 0.003 . 1 . . . . . . . . 5558 1 517 . 1 1 65 65 ARG H H 1 7.843 0.007 . 1 . . . . . . . . 5558 1 518 . 1 1 65 65 ARG N N 15 117.032 0.02 . 1 . . . . . . . . 5558 1 519 . 1 1 65 65 ARG CA C 13 52.587 0.02 . 1 . . . . . . . . 5558 1 520 . 1 1 65 65 ARG HA H 1 4.508 0.004 . 1 . . . . . . . . 5558 1 521 . 1 1 65 65 ARG CB C 13 26.539 0.02 . 1 . . . . . . . . 5558 1 522 . 1 1 65 65 ARG HB3 H 1 1.507 0.02 . 1 . . . . . . . . 5558 1 523 . 1 1 65 65 ARG CG C 13 24.986 0.02 . 1 . . . . . . . . 5558 1 524 . 1 1 65 65 ARG HG3 H 1 1.405 0.02 . 1 . . . . . . . . 5558 1 525 . 1 1 65 65 ARG CD C 13 40.518 0.02 . 1 . . . . . . . . 5558 1 526 . 1 1 65 65 ARG HD3 H 1 3.069 0.02 . 1 . . . . . . . . 5558 1 527 . 1 1 66 66 GLY H H 1 8.604 0.004 . 1 . . . . . . . . 5558 1 528 . 1 1 66 66 GLY N N 15 108.177 0.02 . 1 . . . . . . . . 5558 1 529 . 1 1 66 66 GLY CA C 13 44.142 0.02 . 1 . . . . . . . . 5558 1 530 . 1 1 66 66 GLY HA2 H 1 3.987 0.02 . 1 . . . . . . . . 5558 1 531 . 1 1 66 66 GLY HA3 H 1 3.487 0.02 . 1 . . . . . . . . 5558 1 532 . 1 1 67 67 ALA H H 1 8.298 0.006 . 1 . . . . . . . . 5558 1 533 . 1 1 67 67 ALA N N 15 121.649 0.02 . 1 . . . . . . . . 5558 1 534 . 1 1 67 67 ALA CA C 13 51.225 0.02 . 1 . . . . . . . . 5558 1 535 . 1 1 67 67 ALA HA H 1 4.096 0.02 . 1 . . . . . . . . 5558 1 536 . 1 1 67 67 ALA CB C 13 16.066 0.02 . 1 . . . . . . . . 5558 1 537 . 1 1 67 67 ALA HB1 H 1 1.265 0.02 . 1 . . . . . . . . 5558 1 538 . 1 1 67 67 ALA HB2 H 1 1.265 0.02 . 1 . . . . . . . . 5558 1 539 . 1 1 67 67 ALA HB3 H 1 1.265 0.02 . 1 . . . . . . . . 5558 1 540 . 1 1 68 68 SER H H 1 7.906 0.004 . 1 . . . . . . . . 5558 1 541 . 1 1 68 68 SER N N 15 113.958 0.02 . 1 . . . . . . . . 5558 1 542 . 1 1 68 68 SER CA C 13 57.766 0.02 . 1 . . . . . . . . 5558 1 543 . 1 1 68 68 SER HA H 1 3.975 0.02 . 1 . . . . . . . . 5558 1 544 . 1 1 68 68 SER CB C 13 60.709 0.02 . 1 . . . . . . . . 5558 1 545 . 1 1 68 68 SER HB3 H 1 3.705 0.02 . 1 . . . . . . . . 5558 1 546 . 1 1 69 69 LYS H H 1 7.476 0.017 . 1 . . . . . . . . 5558 1 547 . 1 1 69 69 LYS N N 15 112.417 0.02 . 1 . . . . . . . . 5558 1 548 . 1 1 69 69 LYS CA C 13 54.496 0.02 . 1 . . . . . . . . 5558 1 549 . 1 1 69 69 LYS HA H 1 3.95 0.02 . 1 . . . . . . . . 5558 1 550 . 1 1 69 69 LYS CB C 13 29.128 0.02 . 1 . . . . . . . . 5558 1 551 . 1 1 69 69 LYS HB3 H 1 1.572 0.004 . 1 . . . . . . . . 5558 1 552 . 1 1 69 69 LYS CG C 13 22.915 0.02 . 1 . . . . . . . . 5558 1 553 . 1 1 69 69 LYS HG3 H 1 1.214 0.02 . 1 . . . . . . . . 5558 1 554 . 1 1 69 69 LYS CD C 13 27.057 0.02 . 1 . . . . . . . . 5558 1 555 . 1 1 69 69 LYS HD3 H 1 1.544 0.02 . 1 . . . . . . . . 5558 1 556 . 1 1 69 69 LYS CE C 13 39.482 0.02 . 1 . . . . . . . . 5558 1 557 . 1 1 69 69 LYS HE3 H 1 2.852 0.02 . 1 . . . . . . . . 5558 1 558 . 1 1 70 70 ASN H H 1 10.443 0.003 . 1 . . . . . . . . 5558 1 559 . 1 1 70 70 ASN N N 15 119.449 0.02 . 1 . . . . . . . . 5558 1 560 . 1 1 70 70 ASN CA C 13 51.39 0.02 . 1 . . . . . . . . 5558 1 561 . 1 1 70 70 ASN HA H 1 4.454 0.005 . 1 . . . . . . . . 5558 1 562 . 1 1 70 70 ASN CB C 13 34.599 0.02 . 1 . . . . . . . . 5558 1 563 . 1 1 70 70 ASN HB3 H 1 2.65 0.02 . 1 . . . . . . . . 5558 1 564 . 1 1 70 70 ASN ND2 N 15 110.747 0.02 . 1 . . . . . . . . 5558 1 565 . 1 1 70 70 ASN HD21 H 1 7.598 0.007 . 1 . . . . . . . . 5558 1 566 . 1 1 70 70 ASN HD22 H 1 6.654 0.005 . 1 . . . . . . . . 5558 1 567 . 1 1 71 71 TRP H H 1 8.585 0.002 . 1 . . . . . . . . 5558 1 568 . 1 1 71 71 TRP N N 15 127.833 0.02 . 1 . . . . . . . . 5558 1 569 . 1 1 71 71 TRP CA C 13 57.602 0.02 . 1 . . . . . . . . 5558 1 570 . 1 1 71 71 TRP HA H 1 4.047 0.001 . 1 . . . . . . . . 5558 1 571 . 1 1 71 71 TRP CB C 13 25.878 0.02 . 1 . . . . . . . . 5558 1 572 . 1 1 71 71 TRP HB3 H 1 2.941 0.005 . 1 . . . . . . . . 5558 1 573 . 1 1 71 71 TRP CD1 C 13 126.72 0.02 . 1 . . . . . . . . 5558 1 574 . 1 1 71 71 TRP HD1 H 1 7.609 0.02 . 1 . . . . . . . . 5558 1 575 . 1 1 71 71 TRP NE1 N 15 130.659 0.02 . 1 . . . . . . . . 5558 1 576 . 1 1 71 71 TRP HE1 H 1 10.444 0.005 . 1 . . . . . . . . 5558 1 577 . 1 1 71 71 TRP CE3 C 13 119.089 0.02 . 1 . . . . . . . . 5558 1 578 . 1 1 71 71 TRP HE3 H 1 7.239 0.02 . 1 . . . . . . . . 5558 1 579 . 1 1 71 71 TRP CZ2 C 13 112.548 0.02 . 1 . . . . . . . . 5558 1 580 . 1 1 71 71 TRP CZ3 C 13 118.271 0.02 . 1 . . . . . . . . 5558 1 581 . 1 1 71 71 TRP CH2 C 13 120.724 0.02 . 1 . . . . . . . . 5558 1 582 . 1 1 71 71 TRP HH2 H 1 7.113 0.02 . 1 . . . . . . . . 5558 1 583 . 1 1 72 72 LYS H H 1 6.8 0.003 . 1 . . . . . . . . 5558 1 584 . 1 1 72 72 LYS N N 15 117.542 0.02 . 1 . . . . . . . . 5558 1 585 . 1 1 72 72 LYS CA C 13 56.567 0.02 . 1 . . . . . . . . 5558 1 586 . 1 1 72 72 LYS HA H 1 3.601 0.008 . 1 . . . . . . . . 5558 1 587 . 1 1 72 72 LYS CB C 13 29.646 0.02 . 1 . . . . . . . . 5558 1 588 . 1 1 72 72 LYS HB3 H 1 0.922 0.02 . 1 . . . . . . . . 5558 1 589 . 1 1 72 72 LYS CG C 13 21.517 0.02 . 1 . . . . . . . . 5558 1 590 . 1 1 72 72 LYS HG3 H 1 -0.23 0.002 . 1 . . . . . . . . 5558 1 591 . 1 1 72 72 LYS CD C 13 27.24 0.02 . 1 . . . . . . . . 5558 1 592 . 1 1 72 72 LYS HD3 H 1 1.144 0.02 . 1 . . . . . . . . 5558 1 593 . 1 1 72 72 LYS CE C 13 39.232 0.02 . 1 . . . . . . . . 5558 1 594 . 1 1 72 72 LYS HE3 H 1 2.504 0.02 . 1 . . . . . . . . 5558 1 595 . 1 1 73 73 LEU H H 1 7.176 0.009 . 1 . . . . . . . . 5558 1 596 . 1 1 73 73 LEU N N 15 113.833 0.02 . 1 . . . . . . . . 5558 1 597 . 1 1 73 73 LEU CA C 13 52.042 0.02 . 1 . . . . . . . . 5558 1 598 . 1 1 73 73 LEU HA H 1 4.494 0.008 . 1 . . . . . . . . 5558 1 599 . 1 1 73 73 LEU CB C 13 40.868 0.02 . 1 . . . . . . . . 5558 1 600 . 1 1 73 73 LEU HB3 H 1 1.484 0.02 . 1 . . . . . . . . 5558 1 601 . 1 1 73 73 LEU CG C 13 24.986 0.02 . 1 . . . . . . . . 5558 1 602 . 1 1 73 73 LEU CD1 C 13 22.915 0.02 . 1 . . . . . . . . 5558 1 603 . 1 1 73 73 LEU HD11 H 1 0.784 0.009 . 1 . . . . . . . . 5558 1 604 . 1 1 73 73 LEU HD12 H 1 0.784 0.009 . 1 . . . . . . . . 5558 1 605 . 1 1 73 73 LEU HD13 H 1 0.784 0.009 . 1 . . . . . . . . 5558 1 606 . 1 1 73 73 LEU CD2 C 13 20.844 0.02 . 1 . . . . . . . . 5558 1 607 . 1 1 73 73 LEU HD21 H 1 0.757 0.02 . 1 . . . . . . . . 5558 1 608 . 1 1 73 73 LEU HD22 H 1 0.757 0.02 . 1 . . . . . . . . 5558 1 609 . 1 1 73 73 LEU HD23 H 1 0.757 0.02 . 1 . . . . . . . . 5558 1 610 . 1 1 73 73 LEU HG H 1 1.359 0.003 . 1 . . . . . . . . 5558 1 611 . 1 1 74 74 SER H H 1 8.134 0.005 . 1 . . . . . . . . 5558 1 612 . 1 1 74 74 SER N N 15 114.729 0.02 . 1 . . . . . . . . 5558 1 613 . 1 1 74 74 SER CA C 13 58.12 0.02 . 1 . . . . . . . . 5558 1 614 . 1 1 74 74 SER HA H 1 4.171 0.002 . 1 . . . . . . . . 5558 1 615 . 1 1 74 74 SER CB C 13 61.226 0.02 . 1 . . . . . . . . 5558 1 616 . 1 1 74 74 SER HB3 H 1 3.693 0.02 . 1 . . . . . . . . 5558 1 617 . 1 1 75 75 ILE H H 1 7.61 0.002 . 1 . . . . . . . . 5558 1 618 . 1 1 75 75 ILE N N 15 121.281 0.02 . 1 . . . . . . . . 5558 1 619 . 1 1 75 75 ILE CA C 13 58.856 0.02 . 1 . . . . . . . . 5558 1 620 . 1 1 75 75 ILE HA H 1 4.609 0.02 . 1 . . . . . . . . 5558 1 621 . 1 1 75 75 ILE CB C 13 35.341 0.02 . 1 . . . . . . . . 5558 1 622 . 1 1 75 75 ILE HB H 1 1.974 0.02 . 1 . . . . . . . . 5558 1 623 . 1 1 75 75 ILE CG2 C 13 15.521 0.02 . 1 . . . . . . . . 5558 1 624 . 1 1 75 75 ILE CG1 C 13 25.504 0.02 . 1 . . . . . . . . 5558 1 625 . 1 1 75 75 ILE HG13 H 1 2.267 0.001 . 1 . . . . . . . . 5558 1 626 . 1 1 75 75 ILE CD1 C 13 12.795 0.02 . 1 . . . . . . . . 5558 1 627 . 1 1 75 75 ILE HD11 H 1 1.263 0.02 . 1 . . . . . . . . 5558 1 628 . 1 1 75 75 ILE HD12 H 1 1.263 0.02 . 1 . . . . . . . . 5558 1 629 . 1 1 75 75 ILE HD13 H 1 1.263 0.02 . 1 . . . . . . . . 5558 1 630 . 1 1 76 76 ARG H H 1 8.718 0.006 . 1 . . . . . . . . 5558 1 631 . 1 1 76 76 ARG N N 15 123.231 0.02 . 1 . . . . . . . . 5558 1 632 . 1 1 76 76 ARG CA C 13 51.225 0.02 . 1 . . . . . . . . 5558 1 633 . 1 1 76 76 ARG HA H 1 5.171 0.001 . 1 . . . . . . . . 5558 1 634 . 1 1 76 76 ARG CB C 13 32.234 0.02 . 1 . . . . . . . . 5558 1 635 . 1 1 76 76 ARG HB3 H 1 1.216 0.02 . 1 . . . . . . . . 5558 1 636 . 1 1 76 76 ARG CG C 13 25.504 0.02 . 1 . . . . . . . . 5558 1 637 . 1 1 76 76 ARG HG3 H 1 1.118 0.002 . 1 . . . . . . . . 5558 1 638 . 1 1 76 76 ARG CD C 13 41.035 0.02 . 1 . . . . . . . . 5558 1 639 . 1 1 76 76 ARG HD3 H 1 2.742 0.02 . 1 . . . . . . . . 5558 1 640 . 1 1 77 77 CYS H H 1 9.403 0.004 . 1 . . . . . . . . 5558 1 641 . 1 1 77 77 CYS N N 15 120.399 0.02 . 1 . . . . . . . . 5558 1 642 . 1 1 77 77 CYS CA C 13 55.532 0.02 . 1 . . . . . . . . 5558 1 643 . 1 1 77 77 CYS HA H 1 4.769 0.002 . 1 . . . . . . . . 5558 1 644 . 1 1 77 77 CYS CB C 13 26.539 0.02 . 1 . . . . . . . . 5558 1 645 . 1 1 77 77 CYS HB3 H 1 2.461 0.02 . 1 . . . . . . . . 5558 1 646 . 1 1 78 78 GLY H H 1 9.429 0.005 . 1 . . . . . . . . 5558 1 647 . 1 1 78 78 GLY N N 15 117.812 0.02 . 1 . . . . . . . . 5558 1 648 . 1 1 78 78 GLY CA C 13 44.659 0.02 . 1 . . . . . . . . 5558 1 649 . 1 1 78 78 GLY HA2 H 1 4.017 0.001 . 1 . . . . . . . . 5558 1 650 . 1 1 78 78 GLY HA3 H 1 3.873 0.02 . 1 . . . . . . . . 5558 1 651 . 1 1 79 79 GLY H H 1 8.282 0.006 . 1 . . . . . . . . 5558 1 652 . 1 1 79 79 GLY N N 15 104.709 0.02 . 1 . . . . . . . . 5558 1 653 . 1 1 79 79 GLY CA C 13 42.231 0.02 . 1 . . . . . . . . 5558 1 654 . 1 1 79 79 GLY HA2 H 1 3.932 0.001 . 1 . . . . . . . . 5558 1 655 . 1 1 79 79 GLY HA3 H 1 3.447 0.02 . 1 . . . . . . . . 5558 1 656 . 1 1 80 80 TYR H H 1 7.83 0.005 . 1 . . . . . . . . 5558 1 657 . 1 1 80 80 TYR N N 15 120.767 0.02 . 1 . . . . . . . . 5558 1 658 . 1 1 80 80 TYR CA C 13 54.496 0.02 . 1 . . . . . . . . 5558 1 659 . 1 1 80 80 TYR HA H 1 4.802 0.02 . 1 . . . . . . . . 5558 1 660 . 1 1 80 80 TYR CB C 13 37.929 0.02 . 1 . . . . . . . . 5558 1 661 . 1 1 80 80 TYR HB3 H 1 2.805 0.002 . 1 . . . . . . . . 5558 1 662 . 1 1 80 80 TYR CD1 C 13 131.081 0.02 . 1 . . . . . . . . 5558 1 663 . 1 1 80 80 TYR HD1 H 1 7.112 0.02 . 1 . . . . . . . . 5558 1 664 . 1 1 80 80 TYR CE1 C 13 116.636 0.02 . 1 . . . . . . . . 5558 1 665 . 1 1 80 80 TYR HE1 H 1 6.774 0.02 . 1 . . . . . . . . 5558 1 666 . 1 1 81 81 THR H H 1 8.406 0.005 . 1 . . . . . . . . 5558 1 667 . 1 1 81 81 THR N N 15 111.774 0.02 . 1 . . . . . . . . 5558 1 668 . 1 1 81 81 THR CA C 13 59.401 0.02 . 1 . . . . . . . . 5558 1 669 . 1 1 81 81 THR HA H 1 4.368 0.005 . 1 . . . . . . . . 5558 1 670 . 1 1 81 81 THR CB C 13 66.921 0.02 . 1 . . . . . . . . 5558 1 671 . 1 1 81 81 THR HB H 1 5.193 0.002 . 1 . . . . . . . . 5558 1 672 . 1 1 81 81 THR CG2 C 13 20.154 0.02 . 1 . . . . . . . . 5558 1 673 . 1 1 81 81 THR HG21 H 1 1.408 0.003 . 1 . . . . . . . . 5558 1 674 . 1 1 81 81 THR HG22 H 1 1.408 0.003 . 1 . . . . . . . . 5558 1 675 . 1 1 81 81 THR HG23 H 1 1.408 0.003 . 1 . . . . . . . . 5558 1 676 . 1 1 82 82 LEU H H 1 8.0 0.004 . 1 . . . . . . . . 5558 1 677 . 1 1 82 82 LEU N N 15 118.965 0.02 . 1 . . . . . . . . 5558 1 678 . 1 1 82 82 LEU CA C 13 56.049 0.02 . 1 . . . . . . . . 5558 1 679 . 1 1 82 82 LEU HA H 1 3.95 0.02 . 1 . . . . . . . . 5558 1 680 . 1 1 82 82 LEU CB C 13 37.411 0.02 . 1 . . . . . . . . 5558 1 681 . 1 1 82 82 LEU HB3 H 1 1.304 0.02 . 1 . . . . . . . . 5558 1 682 . 1 1 82 82 LEU CG C 13 23.433 0.02 . 1 . . . . . . . . 5558 1 683 . 1 1 82 82 LEU CD1 C 13 23.433 0.02 . 1 . . . . . . . . 5558 1 684 . 1 1 82 82 LEU HD11 H 1 0.897 0.02 . 1 . . . . . . . . 5558 1 685 . 1 1 82 82 LEU HD12 H 1 0.897 0.02 . 1 . . . . . . . . 5558 1 686 . 1 1 82 82 LEU HD13 H 1 0.897 0.02 . 1 . . . . . . . . 5558 1 687 . 1 1 82 82 LEU CD2 C 13 18.774 0.02 . 1 . . . . . . . . 5558 1 688 . 1 1 82 82 LEU HD21 H 1 0.555 0.02 . 1 . . . . . . . . 5558 1 689 . 1 1 82 82 LEU HD22 H 1 0.555 0.02 . 1 . . . . . . . . 5558 1 690 . 1 1 82 82 LEU HD23 H 1 0.555 0.02 . 1 . . . . . . . . 5558 1 691 . 1 1 82 82 LEU HG H 1 1.923 0.02 . 1 . . . . . . . . 5558 1 692 . 1 1 83 83 LYS H H 1 8.614 0.009 . 1 . . . . . . . . 5558 1 693 . 1 1 83 83 LYS N N 15 117.684 0.02 . 1 . . . . . . . . 5558 1 694 . 1 1 83 83 LYS CA C 13 57.766 0.02 . 1 . . . . . . . . 5558 1 695 . 1 1 83 83 LYS HA H 1 3.736 0.004 . 1 . . . . . . . . 5558 1 696 . 1 1 83 83 LYS CB C 13 31.056 0.02 . 1 . . . . . . . . 5558 1 697 . 1 1 83 83 LYS HB3 H 1 1.387 0.02 . 1 . . . . . . . . 5558 1 698 . 1 1 83 83 LYS CG C 13 21.88 0.02 . 1 . . . . . . . . 5558 1 699 . 1 1 83 83 LYS HG3 H 1 1.19 0.02 . 1 . . . . . . . . 5558 1 700 . 1 1 83 83 LYS CD C 13 27.785 0.02 . 1 . . . . . . . . 5558 1 701 . 1 1 83 83 LYS HD3 H 1 1.445 0.02 . 1 . . . . . . . . 5558 1 702 . 1 1 83 83 LYS CE C 13 39.482 0.02 . 1 . . . . . . . . 5558 1 703 . 1 1 83 83 LYS HE3 H 1 2.782 0.02 . 1 . . . . . . . . 5558 1 704 . 1 1 84 84 VAL H H 1 7.483 0.003 . 1 . . . . . . . . 5558 1 705 . 1 1 84 84 VAL N N 15 119.611 0.02 . 1 . . . . . . . . 5558 1 706 . 1 1 84 84 VAL CA C 13 63.489 0.02 . 1 . . . . . . . . 5558 1 707 . 1 1 84 84 VAL HA H 1 3.73 0.02 . 1 . . . . . . . . 5558 1 708 . 1 1 84 84 VAL CB C 13 29.421 0.02 . 1 . . . . . . . . 5558 1 709 . 1 1 84 84 VAL HB H 1 2.168 0.02 . 1 . . . . . . . . 5558 1 710 . 1 1 84 84 VAL CG1 C 13 21.362 0.02 . 1 . . . . . . . . 5558 1 711 . 1 1 84 84 VAL HG11 H 1 1.019 0.004 . 1 . . . . . . . . 5558 1 712 . 1 1 84 84 VAL HG12 H 1 1.019 0.004 . 1 . . . . . . . . 5558 1 713 . 1 1 84 84 VAL HG13 H 1 1.019 0.004 . 1 . . . . . . . . 5558 1 714 . 1 1 84 84 VAL CG2 C 13 19.064 0.02 . 1 . . . . . . . . 5558 1 715 . 1 1 84 84 VAL HG21 H 1 0.815 0.003 . 1 . . . . . . . . 5558 1 716 . 1 1 84 84 VAL HG22 H 1 0.815 0.003 . 1 . . . . . . . . 5558 1 717 . 1 1 84 84 VAL HG23 H 1 0.815 0.003 . 1 . . . . . . . . 5558 1 718 . 1 1 85 85 LEU H H 1 7.644 0.003 . 1 . . . . . . . . 5558 1 719 . 1 1 85 85 LEU N N 15 121.152 0.02 . 1 . . . . . . . . 5558 1 720 . 1 1 85 85 LEU CA C 13 56.948 0.02 . 1 . . . . . . . . 5558 1 721 . 1 1 85 85 LEU HA H 1 3.903 0.002 . 1 . . . . . . . . 5558 1 722 . 1 1 85 85 LEU CB C 13 39.232 0.02 . 1 . . . . . . . . 5558 1 723 . 1 1 85 85 LEU HB3 H 1 1.194 0.002 . 1 . . . . . . . . 5558 1 724 . 1 1 85 85 LEU CG C 13 26.15 0.02 . 1 . . . . . . . . 5558 1 725 . 1 1 85 85 LEU CD1 C 13 23.433 0.02 . 1 . . . . . . . . 5558 1 726 . 1 1 85 85 LEU HD11 H 1 0.608 0.02 . 1 . . . . . . . . 5558 1 727 . 1 1 85 85 LEU HD12 H 1 0.608 0.02 . 1 . . . . . . . . 5558 1 728 . 1 1 85 85 LEU HD13 H 1 0.608 0.02 . 1 . . . . . . . . 5558 1 729 . 1 1 85 85 LEU CD2 C 13 21.362 0.02 . 1 . . . . . . . . 5558 1 730 . 1 1 85 85 LEU HD21 H 1 0.19 0.001 . 1 . . . . . . . . 5558 1 731 . 1 1 85 85 LEU HD22 H 1 0.19 0.001 . 1 . . . . . . . . 5558 1 732 . 1 1 85 85 LEU HD23 H 1 0.19 0.001 . 1 . . . . . . . . 5558 1 733 . 1 1 85 85 LEU HG H 1 1.491 0.001 . 1 . . . . . . . . 5558 1 734 . 1 1 86 86 MET H H 1 8.565 0.004 . 1 . . . . . . . . 5558 1 735 . 1 1 86 86 MET N N 15 119.316 0.02 . 1 . . . . . . . . 5558 1 736 . 1 1 86 86 MET CA C 13 56.567 0.02 . 1 . . . . . . . . 5558 1 737 . 1 1 86 86 MET HA H 1 4.513 0.001 . 1 . . . . . . . . 5558 1 738 . 1 1 86 86 MET CB C 13 30.681 0.02 . 1 . . . . . . . . 5558 1 739 . 1 1 86 86 MET HB3 H 1 2.523 0.02 . 1 . . . . . . . . 5558 1 740 . 1 1 86 86 MET CG C 13 30.722 0.02 . 1 . . . . . . . . 5558 1 741 . 1 1 86 86 MET HG3 H 1 2.041 0.001 . 1 . . . . . . . . 5558 1 742 . 1 1 86 86 MET CE C 13 14.976 0.02 . 1 . . . . . . . . 5558 1 743 . 1 1 86 86 MET HE1 H 1 2.148 0.02 . 1 . . . . . . . . 5558 1 744 . 1 1 86 86 MET HE2 H 1 2.148 0.02 . 1 . . . . . . . . 5558 1 745 . 1 1 86 86 MET HE3 H 1 2.148 0.02 . 1 . . . . . . . . 5558 1 746 . 1 1 87 87 GLU H H 1 8.411 0.003 . 1 . . . . . . . . 5558 1 747 . 1 1 87 87 GLU N N 15 122.694 0.02 . 1 . . . . . . . . 5558 1 748 . 1 1 87 87 GLU CA C 13 57.085 0.02 . 1 . . . . . . . . 5558 1 749 . 1 1 87 87 GLU HA H 1 3.923 0.02 . 1 . . . . . . . . 5558 1 750 . 1 1 87 87 GLU CB C 13 27.057 0.02 . 1 . . . . . . . . 5558 1 751 . 1 1 87 87 GLU HB3 H 1 1.898 0.002 . 1 . . . . . . . . 5558 1 752 . 1 1 87 87 GLU CG C 13 34.305 0.02 . 1 . . . . . . . . 5558 1 753 . 1 1 87 87 GLU HG3 H 1 2.194 0.02 . 1 . . . . . . . . 5558 1 754 . 1 1 88 88 ASN H H 1 7.579 0.004 . 1 . . . . . . . . 5558 1 755 . 1 1 88 88 ASN N N 15 114.316 0.02 . 1 . . . . . . . . 5558 1 756 . 1 1 88 88 ASN CA C 13 50.872 0.02 . 1 . . . . . . . . 5558 1 757 . 1 1 88 88 ASN HA H 1 4.486 0.02 . 1 . . . . . . . . 5558 1 758 . 1 1 88 88 ASN CB C 13 37.052 0.02 . 1 . . . . . . . . 5558 1 759 . 1 1 88 88 ASN HB3 H 1 2.305 0.007 . 1 . . . . . . . . 5558 1 760 . 1 1 88 88 ASN ND2 N 15 113.573 0.02 . 1 . . . . . . . . 5558 1 761 . 1 1 88 88 ASN HD21 H 1 7.146 0.008 . 1 . . . . . . . . 5558 1 762 . 1 1 88 88 ASN HD22 H 1 7.044 0.002 . 1 . . . . . . . . 5558 1 763 . 1 1 89 89 LYS H H 1 7.536 0.009 . 1 . . . . . . . . 5558 1 764 . 1 1 89 89 LYS N N 15 110.384 0.02 . 1 . . . . . . . . 5558 1 765 . 1 1 89 89 LYS CA C 13 55.313 0.02 . 1 . . . . . . . . 5558 1 766 . 1 1 89 89 LYS HA H 1 3.877 0.02 . 1 . . . . . . . . 5558 1 767 . 1 1 89 89 LYS CB C 13 25.566 0.02 . 1 . . . . . . . . 5558 1 768 . 1 1 89 89 LYS HB3 H 1 1.828 0.02 . 1 . . . . . . . . 5558 1 769 . 1 1 89 89 LYS CG C 13 22.523 0.02 . 1 . . . . . . . . 5558 1 770 . 1 1 89 89 LYS HG3 H 1 1.145 0.02 . 1 . . . . . . . . 5558 1 771 . 1 1 89 89 LYS CD C 13 26.539 0.02 . 1 . . . . . . . . 5558 1 772 . 1 1 89 89 LYS HD3 H 1 1.583 0.02 . 1 . . . . . . . . 5558 1 773 . 1 1 89 89 LYS HE3 H 1 2.832 0.02 . 1 . . . . . . . . 5558 1 774 . 1 1 90 90 PHE H H 1 8.135 0.004 . 1 . . . . . . . . 5558 1 775 . 1 1 90 90 PHE N N 15 117.17 0.02 . 1 . . . . . . . . 5558 1 776 . 1 1 90 90 PHE CA C 13 56.403 0.02 . 1 . . . . . . . . 5558 1 777 . 1 1 90 90 PHE HA H 1 4.486 0.001 . 1 . . . . . . . . 5558 1 778 . 1 1 90 90 PHE CB C 13 37.411 0.02 . 1 . . . . . . . . 5558 1 779 . 1 1 90 90 PHE HB3 H 1 2.415 0.02 . 1 . . . . . . . . 5558 1 780 . 1 1 90 90 PHE CD1 C 13 128.628 0.02 . 1 . . . . . . . . 5558 1 781 . 1 1 90 90 PHE HD1 H 1 6.827 0.02 . 3 . . . . . . . . 5558 1 782 . 1 1 90 90 PHE HE1 H 1 7.118 0.02 . 3 . . . . . . . . 5558 1 783 . 1 1 91 91 LEU H H 1 6.912 0.003 . 1 . . . . . . . . 5558 1 784 . 1 1 91 91 LEU N N 15 116.528 0.02 . 1 . . . . . . . . 5558 1 785 . 1 1 91 91 LEU CA C 13 48.499 0.02 . 1 . . . . . . . . 5558 1 786 . 1 1 91 91 LEU HA H 1 4.696 0.02 . 1 . . . . . . . . 5558 1 787 . 1 1 91 91 LEU CB C 13 43.624 0.02 . 1 . . . . . . . . 5558 1 788 . 1 1 91 91 LEU HB3 H 1 1.048 0.02 . 1 . . . . . . . . 5558 1 789 . 1 1 91 91 LEU CG C 13 24.469 0.02 . 1 . . . . . . . . 5558 1 790 . 1 1 91 91 LEU CD1 C 13 22.915 0.02 . 1 . . . . . . . . 5558 1 791 . 1 1 91 91 LEU HD11 H 1 0.556 0.02 . 1 . . . . . . . . 5558 1 792 . 1 1 91 91 LEU HD12 H 1 0.556 0.02 . 1 . . . . . . . . 5558 1 793 . 1 1 91 91 LEU HD13 H 1 0.556 0.02 . 1 . . . . . . . . 5558 1 794 . 1 1 91 91 LEU HG H 1 1.445 0.02 . 1 . . . . . . . . 5558 1 795 . 1 1 92 92 PRO HB3 H 1 1.782 0.02 . 1 . . . . . . . . 5558 1 796 . 1 1 92 92 PRO HG3 H 1 1.968 0.02 . 1 . . . . . . . . 5558 1 797 . 1 1 92 92 PRO HD3 H 1 3.564 0.02 . 1 . . . . . . . . 5558 1 798 . 1 1 93 93 GLU H H 1 8.123 0.004 . 1 . . . . . . . . 5558 1 799 . 1 1 93 93 GLU N N 15 119.381 0.02 . 1 . . . . . . . . 5558 1 800 . 1 1 93 93 GLU CA C 13 51.225 0.02 . 1 . . . . . . . . 5558 1 801 . 1 1 93 93 GLU HA H 1 4.707 0.02 . 1 . . . . . . . . 5558 1 802 . 1 1 93 93 GLU CB C 13 28.093 0.02 . 1 . . . . . . . . 5558 1 803 . 1 1 93 93 GLU HB3 H 1 1.793 0.02 . 1 . . . . . . . . 5558 1 804 . 1 1 93 93 GLU CG C 13 33.787 0.02 . 1 . . . . . . . . 5558 1 805 . 1 1 93 93 GLU HG3 H 1 2.218 0.02 . 1 . . . . . . . . 5558 1 806 . 1 1 95 95 PRO HA H 1 4.398 0.02 . 1 . . . . . . . . 5558 1 807 . 1 1 95 95 PRO HB3 H 1 1.89 0.02 . 1 . . . . . . . . 5558 1 808 . 1 1 96 96 SER H H 1 8.462 0.004 . 1 . . . . . . . . 5558 1 809 . 1 1 96 96 SER N N 15 116.142 0.02 . 1 . . . . . . . . 5558 1 810 . 1 1 96 96 SER CA C 13 55.532 0.02 . 1 . . . . . . . . 5558 1 811 . 1 1 96 96 SER HA H 1 4.535 0.02 . 1 . . . . . . . . 5558 1 812 . 1 1 96 96 SER CB C 13 61.582 0.02 . 1 . . . . . . . . 5558 1 813 . 1 1 96 96 SER HB3 H 1 3.782 0.02 . 1 . . . . . . . . 5558 1 814 . 1 1 97 97 THR H H 1 8.235 0.005 . 1 . . . . . . . . 5558 1 815 . 1 1 97 97 THR N N 15 116.656 0.02 . 1 . . . . . . . . 5558 1 816 . 1 1 97 97 THR CA C 13 59.673 0.02 . 1 . . . . . . . . 5558 1 817 . 1 1 97 97 THR HA H 1 4.291 0.02 . 1 . . . . . . . . 5558 1 818 . 1 1 97 97 THR CB C 13 67.439 0.02 . 1 . . . . . . . . 5558 1 819 . 1 1 97 97 THR HB H 1 4.144 0.02 . 1 . . . . . . . . 5558 1 820 . 1 1 97 97 THR CG2 C 13 19.291 0.02 . 1 . . . . . . . . 5558 1 821 . 1 1 97 97 THR HG21 H 1 1.089 0.02 . 1 . . . . . . . . 5558 1 822 . 1 1 97 97 THR HG22 H 1 1.089 0.02 . 1 . . . . . . . . 5558 1 823 . 1 1 97 97 THR HG23 H 1 1.089 0.02 . 1 . . . . . . . . 5558 1 824 . 1 1 98 98 ARG H H 1 8.301 0.009 . 1 . . . . . . . . 5558 1 825 . 1 1 98 98 ARG N N 15 123.612 0.02 . 1 . . . . . . . . 5558 1 826 . 1 1 98 98 ARG HA H 1 4.246 0.02 . 1 . . . . . . . . 5558 1 827 . 1 1 98 98 ARG HB3 H 1 1.675 0.02 . 1 . . . . . . . . 5558 1 828 . 1 1 99 99 LYS HA H 1 4.184 0.02 . 1 . . . . . . . . 5558 1 829 . 1 1 99 99 LYS HB3 H 1 1.647 0.02 . 1 . . . . . . . . 5558 1 830 . 1 1 100 100 LYS H H 1 8.347 0.006 . 1 . . . . . . . . 5558 1 831 . 1 1 100 100 LYS N N 15 123.887 0.02 . 1 . . . . . . . . 5558 1 832 . 1 1 100 100 LYS CA C 13 53.978 0.02 . 1 . . . . . . . . 5558 1 833 . 1 1 100 100 LYS HA H 1 4.229 0.02 . 1 . . . . . . . . 5558 1 834 . 1 1 100 100 LYS HG3 H 1 1.319 0.001 . 1 . . . . . . . . 5558 1 835 . 1 1 101 101 VAL H H 1 8.216 0.005 . 1 . . . . . . . . 5558 1 836 . 1 1 101 101 VAL N N 15 122.694 0.02 . 1 . . . . . . . . 5558 1 837 . 1 1 101 101 VAL CA C 13 59.673 0.02 . 1 . . . . . . . . 5558 1 838 . 1 1 101 101 VAL HA H 1 4.081 0.02 . 1 . . . . . . . . 5558 1 839 . 1 1 101 101 VAL CB C 13 30.681 0.02 . 1 . . . . . . . . 5558 1 840 . 1 1 101 101 VAL HB H 1 1.963 0.02 . 1 . . . . . . . . 5558 1 841 . 1 1 101 101 VAL CG1 C 13 18.256 0.02 . 1 . . . . . . . . 5558 1 842 . 1 1 101 101 VAL HG11 H 1 0.848 0.001 . 1 . . . . . . . . 5558 1 843 . 1 1 101 101 VAL HG12 H 1 0.848 0.001 . 1 . . . . . . . . 5558 1 844 . 1 1 101 101 VAL HG13 H 1 0.848 0.001 . 1 . . . . . . . . 5558 1 845 . 1 1 102 102 THR H H 1 8.237 0.009 . 1 . . . . . . . . 5558 1 846 . 1 1 102 102 THR N N 15 119.596 0.02 . 1 . . . . . . . . 5558 1 847 . 1 1 102 102 THR CA C 13 59.673 0.02 . 1 . . . . . . . . 5558 1 848 . 1 1 102 102 THR HA H 1 4.242 0.02 . 1 . . . . . . . . 5558 1 849 . 1 1 102 102 THR CB C 13 67.439 0.02 . 1 . . . . . . . . 5558 1 850 . 1 1 102 102 THR HB H 1 3.975 0.02 . 1 . . . . . . . . 5558 1 851 . 1 1 102 102 THR CG2 C 13 19.291 0.02 . 1 . . . . . . . . 5558 1 852 . 1 1 102 102 THR HG21 H 1 1.046 0.02 . 1 . . . . . . . . 5558 1 853 . 1 1 102 102 THR HG22 H 1 1.046 0.02 . 1 . . . . . . . . 5558 1 854 . 1 1 102 102 THR HG23 H 1 1.046 0.02 . 1 . . . . . . . . 5558 1 855 . 1 1 103 103 ILE H H 1 8.201 0.009 . 1 . . . . . . . . 5558 1 856 . 1 1 103 103 ILE N N 15 124.701 0.02 . 1 . . . . . . . . 5558 1 857 . 1 1 103 103 ILE CA C 13 58.638 0.02 . 1 . . . . . . . . 5558 1 858 . 1 1 103 103 ILE HA H 1 4.038 0.02 . 1 . . . . . . . . 5558 1 859 . 1 1 103 103 ILE CB C 13 36.376 0.02 . 1 . . . . . . . . 5558 1 860 . 1 1 103 103 ILE HB H 1 1.777 0.003 . 1 . . . . . . . . 5558 1 861 . 1 1 103 103 ILE CG2 C 13 15.15 0.02 . 1 . . . . . . . . 5558 1 862 . 1 1 103 103 ILE CG1 C 13 24.986 0.02 . 1 . . . . . . . . 5558 1 863 . 1 1 103 103 ILE HG13 H 1 1.069 0.02 . 1 . . . . . . . . 5558 1 864 . 1 1 103 103 ILE CD1 C 13 9.972 0.02 . 1 . . . . . . . . 5558 1 865 . 1 1 103 103 ILE HD11 H 1 0.705 0.02 . 1 . . . . . . . . 5558 1 866 . 1 1 103 103 ILE HD12 H 1 0.705 0.02 . 1 . . . . . . . . 5558 1 867 . 1 1 103 103 ILE HD13 H 1 0.705 0.02 . 1 . . . . . . . . 5558 1 868 . 1 1 104 104 LYS H H 1 7.871 0.001 . 1 . . . . . . . . 5558 1 869 . 1 1 104 104 LYS N N 15 130.372 0.02 . 1 . . . . . . . . 5558 1 870 . 1 1 104 104 LYS CA C 13 55.532 0.02 . 1 . . . . . . . . 5558 1 871 . 1 1 104 104 LYS HA H 1 3.998 0.02 . 1 . . . . . . . . 5558 1 872 . 1 1 104 104 LYS HB3 H 1 1.682 0.02 . 1 . . . . . . . . 5558 1 873 . 1 1 104 104 LYS CG C 13 22.398 0.02 . 1 . . . . . . . . 5558 1 874 . 1 1 104 104 LYS HG3 H 1 1.261 0.02 . 1 . . . . . . . . 5558 1 875 . 1 1 104 104 LYS CD C 13 26.539 0.02 . 1 . . . . . . . . 5558 1 876 . 1 1 104 104 LYS HD3 H 1 1.602 0.02 . 1 . . . . . . . . 5558 1 877 . 1 1 104 104 LYS CE C 13 39.482 0.02 . 1 . . . . . . . . 5558 1 878 . 1 1 104 104 LYS HE3 H 1 2.836 0.02 . 1 . . . . . . . . 5558 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5558 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Sample_condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details ; Add 584 to the given residue number to get the wild-type residue number as given in the PDB structure file 1H5P. ; _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $Sample_1 . 5558 1 . . 2 $Sample_2 . 5558 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 20 20 GLU H . . . . 1 1 20 20 GLU HA . . . 10.57 . . 1 . . . . . . . . . . . 5558 1 2 3JHNHA . 1 1 23 23 VAL H . . . . 1 1 23 23 VAL HA . . . 11.48 . . 1 . . . . . . . . . . . 5558 1 3 3JHNHA . 1 1 24 24 THR H . . . . 1 1 24 24 THR HA . . . 10.28 . . 1 . . . . . . . . . . . 5558 1 4 3JHNHA . 1 1 29 29 LYS H . . . . 1 1 29 29 LYS HA . . . 9.83 . . 1 . . . . . . . . . . . 5558 1 5 3JHNHA . 1 1 31 31 THR H . . . . 1 1 31 31 THR HA . . . 11.03 . . 1 . . . . . . . . . . . 5558 1 6 3JHNHA . 1 1 32 32 LEU H . . . . 1 1 32 32 LEU HA . . . 8.70 . . 1 . . . . . . . . . . . 5558 1 7 3JHNHA . 1 1 33 33 TYR H . . . . 1 1 33 33 TYR HA . . . 9.92 . . 1 . . . . . . . . . . . 5558 1 8 3JHNHA . 1 1 45 45 CYS H . . . . 1 1 45 45 CYS HA . . . 9.22 . . 1 . . . . . . . . . . . 5558 1 9 3JHNHA . 1 1 46 46 ILE H . . . . 1 1 46 46 ILE HA . . . 10.16 . . 1 . . . . . . . . . . . 5558 1 10 3JHNHA . 1 1 47 47 GLN H . . . . 1 1 47 47 GLN HA . . . 10.51 . . 1 . . . . . . . . . . . 5558 1 11 3JHNHA . 1 1 51 51 LYS H . . . . 1 1 51 51 LYS HA . . . 8.54 . . 1 . . . . . . . . . . . 5558 1 12 3JHNHA . 1 1 52 52 LYS H . . . . 1 1 52 52 LYS HA . . . 9.68 . . 1 . . . . . . . . . . . 5558 1 13 3JHNHA . 1 1 53 53 TRP H . . . . 1 1 53 53 TRP HA . . . 9.77 . . 1 . . . . . . . . . . . 5558 1 14 3JHNHA . 1 1 54 54 PHE H . . . . 1 1 54 54 PHE HA . . . 10.24 . . 1 . . . . . . . . . . . 5558 1 15 3JHNHA . 1 1 55 55 THR H . . . . 1 1 55 55 THR HA . . . 8.05 . . 1 . . . . . . . . . . . 5558 1 16 3JHNHA . 1 1 57 57 ARG H . . . . 1 1 57 57 ARG HA . . . 4.81 . . 1 . . . . . . . . . . . 5558 1 17 3JHNHA . 1 1 59 59 PHE H . . . . 1 1 59 59 PHE HA . . . 5.64 . . 1 . . . . . . . . . . . 5558 1 18 3JHNHA . 1 1 60 60 GLU H . . . . 1 1 60 60 GLU HA . . . 4.56 . . 1 . . . . . . . . . . . 5558 1 19 3JHNHA . 1 1 61 61 ILE H . . . . 1 1 61 61 ILE HA . . . 5.61 . . 1 . . . . . . . . . . . 5558 1 20 3JHNHA . 1 1 62 62 GLU H . . . . 1 1 62 62 GLU HA . . . 5.32 . . 1 . . . . . . . . . . . 5558 1 21 3JHNHA . 1 1 70 70 ASN H . . . . 1 1 70 70 ASN HA . . . 4.67 . . 1 . . . . . . . . . . . 5558 1 22 3JHNHA . 1 1 71 71 TRP H . . . . 1 1 71 71 TRP HA . . . 2.43 . . 1 . . . . . . . . . . . 5558 1 23 3JHNHA . 1 1 72 72 LYS H . . . . 1 1 72 72 LYS HA . . . 5.90 . . 1 . . . . . . . . . . . 5558 1 24 3JHNHA . 1 1 76 76 ARG H . . . . 1 1 76 76 ARG HA . . . 10.62 . . 1 . . . . . . . . . . . 5558 1 25 3JHNHA . 1 1 77 77 CYS H . . . . 1 1 77 77 CYS HA . . . 9.67 . . 1 . . . . . . . . . . . 5558 1 26 3JHNHA . 1 1 82 82 LEU H . . . . 1 1 82 82 LEU HA . . . 4.34 . . 1 . . . . . . . . . . . 5558 1 27 3JHNHA . 1 1 83 83 LYS H . . . . 1 1 83 83 LYS HA . . . 2.74 . . 1 . . . . . . . . . . . 5558 1 28 3JHNHA . 1 1 84 84 VAL H . . . . 1 1 84 84 VAL HA . . . 6.65 . . 1 . . . . . . . . . . . 5558 1 29 3JHNHA . 1 1 86 86 MET H . . . . 1 1 86 86 MET HA . . . 5.92 . . 1 . . . . . . . . . . . 5558 1 30 3JHNHA . 1 1 87 87 GLU H . . . . 1 1 87 87 GLU HA . . . 5.15 . . 1 . . . . . . . . . . . 5558 1 stop_ save_