data_15548 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15548 _Entry.Title ; Backbone assignment of stefin B monomer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-11-08 _Entry.Accession_date 2007-11-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; stefin B (cystatin B) ; _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 Gareth Morgan . J. . 15548 2 Andrea Hounslow . M. . 15548 3 Jonathan Waltho . P. . 15548 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15548 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 283 15548 '15N chemical shifts' 91 15548 '1H chemical shifts' 91 15548 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 2 . . 2008-07-07 2007-11-08 update BMRB 'complete entry citation' 15548 1 . . 2007-12-11 2007-11-08 original author 'original release' 15548 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15548 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18021806 _Citation.Full_citation . _Citation.Title 'Exclusion of the native alpha-helix from the amyloid fibrils of a mixed alpha/beta protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 375 _Citation.Journal_issue 2 _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 487 _Citation.Page_last 498 _Citation.Year 2007 _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 Gareth Morgan . J. . 15548 1 2 Silva Giannini . . . 15548 1 3 Andrea Hounslow . M. . 15548 1 4 C Craven . Jeremy . 15548 1 5 Eva Zerovnik . . . 15548 1 6 Vito Turk . . . 15548 1 7 Jonathan Waltho . P. . 15548 1 8 Rosemary Staniforth . A. . 15548 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID amyloid 15548 1 cystatin 15548 1 'fibril structure' 15548 1 'H-D exchange' 15548 1 neurodegeneration 15548 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15548 _Assembly.ID 1 _Assembly.Name 'stefin B' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details Monomer _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'stefin B' 1 $stefin_B A . yes native no no . . . 15548 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1stf . . X-ray 2.4 . . 15548 1 yes PDB 2oct . . X-ray 1.4 . . 15548 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_stefin_B _Entity.Sf_category entity _Entity.Sf_framecode stefin_B _Entity.Entry_ID 15548 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name stefin_B _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 ; MMSGAPSATQPATAETQHIA DQVRSQLEEKENKKFPVFKA VSFKSQVVAGTNYFIKVHVG DEDFVHLRVFQSLPHENKPL TLSNYQTNKAKHDELTYF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation C3S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11124 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 1STF . "The Refined 2.4 Angstroms X-Ray Crystal Structure Of Recombinant Human Stefin B In Complex With The Cysteine Proteinase Papain:" . . . . . 100.00 98 98.98 98.98 6.69e-64 . . . . 15548 1 2 no PDB 2OCT . "Stefin B (Cystatin B) Tetramer" . . . . . 100.00 98 97.96 97.96 7.96e-63 . . . . 15548 1 3 no PDB 4N6V . "Partial Rotational Order Disorder Structure Of Human Stefin B" . . . . . 92.86 91 100.00 100.00 5.99e-59 . . . . 15548 1 4 no DBJ BAA95541 . "cystatin B (liver thiol proteinase inhibitor) [Homo sapiens]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 5 no DBJ BAC20304 . "cystatin B [Homo sapiens]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 6 no DBJ BAC20305 . "cystatin B [Pan troglodytes]" . . . . . 100.00 98 97.96 98.98 8.70e-64 . . . . 15548 1 7 no DBJ BAC20306 . "cystatin B [Pan paniscus]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 8 no DBJ BAC20307 . "cystatin B [Gorilla gorilla]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 9 no EMBL CAG46945 . "CSTB [Homo sapiens]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 10 no GB AAA35727 . "cystatin B [Homo sapiens]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 11 no GB AAA72786 . "MS-2 pol-stefin B fusion protein [synthetic construct]" . . . . . 100.00 100 97.96 97.96 2.39e-63 . . . . 15548 1 12 no GB AAA99014 . "cystatin B [Homo sapiens]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 13 no GB AAF44059 . "cystatin B [Homo sapiens]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 14 no GB AAH03370 . "Cystatin B (stefin B) [Homo sapiens]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 15 no REF NP_000091 . "cystatin-B [Homo sapiens]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 16 no REF NP_001009095 . "cystatin-B [Pan troglodytes]" . . . . . 100.00 98 97.96 98.98 8.70e-64 . . . . 15548 1 17 no REF XP_002830797 . "PREDICTED: cystatin-B [Pongo abelii]" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 18 no REF XP_011809620 . "PREDICTED: cystatin-B [Colobus angolensis palliatus]" . . . . . 77.55 84 97.37 100.00 2.90e-46 . . . . 15548 1 19 no SP P04080 . "RecName: Full=Cystatin-B; AltName: Full=CPI-B; AltName: Full=Liver thiol proteinase inhibitor; AltName: Full=Stefin-B" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 20 no SP P60575 . "RecName: Full=Cystatin-B; AltName: Full=Stefin-B" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 21 no SP P60576 . "RecName: Full=Cystatin-B; AltName: Full=Stefin-B" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 22 no SP Q76LA0 . "RecName: Full=Cystatin-B; AltName: Full=Stefin-B" . . . . . 100.00 98 98.98 98.98 1.87e-64 . . . . 15548 1 23 no SP Q8I030 . "RecName: Full=Cystatin-B; AltName: Full=Stefin-B" . . . . . 100.00 98 97.96 98.98 8.70e-64 . . . . 15548 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 . 15548 1 2 . MET . 15548 1 3 . SER . 15548 1 4 . GLY . 15548 1 5 . ALA . 15548 1 6 . PRO . 15548 1 7 . SER . 15548 1 8 . ALA . 15548 1 9 . THR . 15548 1 10 . GLN . 15548 1 11 . PRO . 15548 1 12 . ALA . 15548 1 13 . THR . 15548 1 14 . ALA . 15548 1 15 . GLU . 15548 1 16 . THR . 15548 1 17 . GLN . 15548 1 18 . HIS . 15548 1 19 . ILE . 15548 1 20 . ALA . 15548 1 21 . ASP . 15548 1 22 . GLN . 15548 1 23 . VAL . 15548 1 24 . ARG . 15548 1 25 . SER . 15548 1 26 . GLN . 15548 1 27 . LEU . 15548 1 28 . GLU . 15548 1 29 . GLU . 15548 1 30 . LYS . 15548 1 31 . GLU . 15548 1 32 . ASN . 15548 1 33 . LYS . 15548 1 34 . LYS . 15548 1 35 . PHE . 15548 1 36 . PRO . 15548 1 37 . VAL . 15548 1 38 . PHE . 15548 1 39 . LYS . 15548 1 40 . ALA . 15548 1 41 . VAL . 15548 1 42 . SER . 15548 1 43 . PHE . 15548 1 44 . LYS . 15548 1 45 . SER . 15548 1 46 . GLN . 15548 1 47 . VAL . 15548 1 48 . VAL . 15548 1 49 . ALA . 15548 1 50 . GLY . 15548 1 51 . THR . 15548 1 52 . ASN . 15548 1 53 . TYR . 15548 1 54 . PHE . 15548 1 55 . ILE . 15548 1 56 . LYS . 15548 1 57 . VAL . 15548 1 58 . HIS . 15548 1 59 . VAL . 15548 1 60 . GLY . 15548 1 61 . ASP . 15548 1 62 . GLU . 15548 1 63 . ASP . 15548 1 64 . PHE . 15548 1 65 . VAL . 15548 1 66 . HIS . 15548 1 67 . LEU . 15548 1 68 . ARG . 15548 1 69 . VAL . 15548 1 70 . PHE . 15548 1 71 . GLN . 15548 1 72 . SER . 15548 1 73 . LEU . 15548 1 74 . PRO . 15548 1 75 . HIS . 15548 1 76 . GLU . 15548 1 77 . ASN . 15548 1 78 . LYS . 15548 1 79 . PRO . 15548 1 80 . LEU . 15548 1 81 . THR . 15548 1 82 . LEU . 15548 1 83 . SER . 15548 1 84 . ASN . 15548 1 85 . TYR . 15548 1 86 . GLN . 15548 1 87 . THR . 15548 1 88 . ASN . 15548 1 89 . LYS . 15548 1 90 . ALA . 15548 1 91 . LYS . 15548 1 92 . HIS . 15548 1 93 . ASP . 15548 1 94 . GLU . 15548 1 95 . LEU . 15548 1 96 . THR . 15548 1 97 . TYR . 15548 1 98 . PHE . 15548 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 15548 1 . MET 2 2 15548 1 . SER 3 3 15548 1 . GLY 4 4 15548 1 . ALA 5 5 15548 1 . PRO 6 6 15548 1 . SER 7 7 15548 1 . ALA 8 8 15548 1 . THR 9 9 15548 1 . GLN 10 10 15548 1 . PRO 11 11 15548 1 . ALA 12 12 15548 1 . THR 13 13 15548 1 . ALA 14 14 15548 1 . GLU 15 15 15548 1 . THR 16 16 15548 1 . GLN 17 17 15548 1 . HIS 18 18 15548 1 . ILE 19 19 15548 1 . ALA 20 20 15548 1 . ASP 21 21 15548 1 . GLN 22 22 15548 1 . VAL 23 23 15548 1 . ARG 24 24 15548 1 . SER 25 25 15548 1 . GLN 26 26 15548 1 . LEU 27 27 15548 1 . GLU 28 28 15548 1 . GLU 29 29 15548 1 . LYS 30 30 15548 1 . GLU 31 31 15548 1 . ASN 32 32 15548 1 . LYS 33 33 15548 1 . LYS 34 34 15548 1 . PHE 35 35 15548 1 . PRO 36 36 15548 1 . VAL 37 37 15548 1 . PHE 38 38 15548 1 . LYS 39 39 15548 1 . ALA 40 40 15548 1 . VAL 41 41 15548 1 . SER 42 42 15548 1 . PHE 43 43 15548 1 . LYS 44 44 15548 1 . SER 45 45 15548 1 . GLN 46 46 15548 1 . VAL 47 47 15548 1 . VAL 48 48 15548 1 . ALA 49 49 15548 1 . GLY 50 50 15548 1 . THR 51 51 15548 1 . ASN 52 52 15548 1 . TYR 53 53 15548 1 . PHE 54 54 15548 1 . ILE 55 55 15548 1 . LYS 56 56 15548 1 . VAL 57 57 15548 1 . HIS 58 58 15548 1 . VAL 59 59 15548 1 . GLY 60 60 15548 1 . ASP 61 61 15548 1 . GLU 62 62 15548 1 . ASP 63 63 15548 1 . PHE 64 64 15548 1 . VAL 65 65 15548 1 . HIS 66 66 15548 1 . LEU 67 67 15548 1 . ARG 68 68 15548 1 . VAL 69 69 15548 1 . PHE 70 70 15548 1 . GLN 71 71 15548 1 . SER 72 72 15548 1 . LEU 73 73 15548 1 . PRO 74 74 15548 1 . HIS 75 75 15548 1 . GLU 76 76 15548 1 . ASN 77 77 15548 1 . LYS 78 78 15548 1 . PRO 79 79 15548 1 . LEU 80 80 15548 1 . THR 81 81 15548 1 . LEU 82 82 15548 1 . SER 83 83 15548 1 . ASN 84 84 15548 1 . TYR 85 85 15548 1 . GLN 86 86 15548 1 . THR 87 87 15548 1 . ASN 88 88 15548 1 . LYS 89 89 15548 1 . ALA 90 90 15548 1 . LYS 91 91 15548 1 . HIS 92 92 15548 1 . ASP 93 93 15548 1 . GLU 94 94 15548 1 . LEU 95 95 15548 1 . THR 96 96 15548 1 . TYR 97 97 15548 1 . PHE 98 98 15548 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 15548 _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 $stefin_B . 9606 organism . 'Homo sapiens' . . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15548 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 15548 _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 $stefin_B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET . . . . . . 15548 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15548 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'stefin B' '[U-99% 13C; U-99% 15N]' . . 1 $stefin_B . . 1 . . mM . . . . 15548 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15548 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15548 1 4 H20 'natural abundance' . . . . . . 90 . . % . . . . 15548 1 5 D2O . . . . . . . 10 . . % . . . . 15548 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15548 _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 'ionic strength' 110 . mM 15548 1 pH 6.0 . pH 15548 1 pressure 1 . atm 15548 1 temperature 298 . K 15548 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15548 _Software.ID 1 _Software.Name FELIX _Software.Version 2004 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15548 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15548 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15548 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15548 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15548 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15548 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 800 . . . 15548 1 2 spectrometer_2 Bruker DRX . 600 . . . 15548 1 3 spectrometer_3 Bruker DRX . 500 . . . 15548 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 15548 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15548 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15548 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15548 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15548 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15548 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15548 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15548 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15548 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15548 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15548 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15548 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15548 1 2 '3D HNCO' . . . 15548 1 3 '3D HNCA' . . . 15548 1 4 '3D CBCA(CO)NH' . . . 15548 1 5 '3D HNCACB' . . . 15548 1 6 '3D HN(CA)CO' . . . 15548 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Felix . . 15548 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.240 0.005 . 1 . . . . 1 MET HN . 15548 1 2 . 1 1 1 1 MET C C 13 176.680 0.05 . 1 . . . . 1 MET CO . 15548 1 3 . 1 1 1 1 MET CA C 13 55.680 0.05 . 1 . . . . 1 MET CA . 15548 1 4 . 1 1 1 1 MET CB C 13 32.860 0.05 . 1 . . . . 1 MET CB . 15548 1 5 . 1 1 1 1 MET N N 15 125.780 0.05 . 1 . . . . 1 MET N . 15548 1 6 . 1 1 2 2 MET H H 1 8.400 0.005 . 1 . . . . 2 MET HN . 15548 1 7 . 1 1 2 2 MET C C 13 176.130 0.05 . 1 . . . . 2 MET CO . 15548 1 8 . 1 1 2 2 MET CA C 13 55.600 0.05 . 1 . . . . 2 MET CA . 15548 1 9 . 1 1 2 2 MET CB C 13 32.820 0.05 . 1 . . . . 2 MET CB . 15548 1 10 . 1 1 2 2 MET N N 15 121.510 0.05 . 1 . . . . 2 MET N . 15548 1 11 . 1 1 3 3 SER H H 1 8.200 0.005 . 1 . . . . 3 SER HN . 15548 1 12 . 1 1 3 3 SER CA C 13 58.390 0.05 . 1 . . . . 3 SER CA . 15548 1 13 . 1 1 3 3 SER CB C 13 63.560 0.05 . 1 . . . . 3 SER CB . 15548 1 14 . 1 1 3 3 SER N N 15 117.010 0.05 . 1 . . . . 3 SER N . 15548 1 15 . 1 1 4 4 GLY C C 13 173.290 0.05 . 1 . . . . 4 GLY CO . 15548 1 16 . 1 1 4 4 GLY CA C 13 44.930 0.05 . 1 . . . . 4 GLY CA . 15548 1 17 . 1 1 5 5 ALA H H 1 8.070 0.005 . 1 . . . . 5 ALA HN . 15548 1 18 . 1 1 5 5 ALA C C 13 175.830 0.05 . 1 . . . . 5 ALA CO . 15548 1 19 . 1 1 5 5 ALA CA C 13 50.490 0.05 . 1 . . . . 5 ALA CA . 15548 1 20 . 1 1 5 5 ALA CB C 13 18.350 0.05 . 1 . . . . 5 ALA CB . 15548 1 21 . 1 1 5 5 ALA N N 15 124.320 0.05 . 1 . . . . 5 ALA N . 15548 1 22 . 1 1 6 6 PRO C C 13 176.490 0.05 . 1 . . . . 6 PRO CO . 15548 1 23 . 1 1 6 6 PRO CA C 13 62.680 0.05 . 1 . . . . 6 PRO CA . 15548 1 24 . 1 1 6 6 PRO CB C 13 31.900 0.05 . 1 . . . . 6 PRO CB . 15548 1 25 . 1 1 7 7 SER H H 1 8.560 0.005 . 1 . . . . 7 SER HN . 15548 1 26 . 1 1 7 7 SER C C 13 176.460 0.05 . 1 . . . . 7 SER CO . 15548 1 27 . 1 1 7 7 SER CA C 13 58.000 0.05 . 1 . . . . 7 SER CA . 15548 1 28 . 1 1 7 7 SER CB C 13 65.020 0.05 . 1 . . . . 7 SER CB . 15548 1 29 . 1 1 7 7 SER N N 15 116.590 0.05 . 1 . . . . 7 SER N . 15548 1 30 . 1 1 8 8 ALA H H 1 8.190 0.005 . 1 . . . . 8 ALA HN . 15548 1 31 . 1 1 8 8 ALA C C 13 178.030 0.05 . 1 . . . . 8 ALA CO . 15548 1 32 . 1 1 8 8 ALA CA C 13 52.010 0.05 . 1 . . . . 8 ALA CA . 15548 1 33 . 1 1 8 8 ALA CB C 13 19.360 0.05 . 1 . . . . 8 ALA CB . 15548 1 34 . 1 1 8 8 ALA N N 15 122.670 0.05 . 1 . . . . 8 ALA N . 15548 1 35 . 1 1 9 9 THR H H 1 8.480 0.005 . 1 . . . . 9 THR HN . 15548 1 36 . 1 1 9 9 THR C C 13 176.600 0.05 . 1 . . . . 9 THR CO . 15548 1 37 . 1 1 9 9 THR CA C 13 63.640 0.05 . 1 . . . . 9 THR CA . 15548 1 38 . 1 1 9 9 THR CB C 13 68.680 0.05 . 1 . . . . 9 THR CB . 15548 1 39 . 1 1 9 9 THR N N 15 118.720 0.05 . 1 . . . . 9 THR N . 15548 1 40 . 1 1 10 10 GLN H H 1 8.850 0.005 . 1 . . . . 10 GLN HN . 15548 1 41 . 1 1 10 10 GLN C C 13 172.530 0.05 . 1 . . . . 10 GLN CO . 15548 1 42 . 1 1 10 10 GLN CA C 13 52.390 0.05 . 1 . . . . 10 GLN CA . 15548 1 43 . 1 1 10 10 GLN CB C 13 31.340 0.05 . 1 . . . . 10 GLN CB . 15548 1 44 . 1 1 10 10 GLN N N 15 127.260 0.05 . 1 . . . . 10 GLN N . 15548 1 45 . 1 1 11 11 PRO C C 13 176.110 0.05 . 1 . . . . 11 PRO CO . 15548 1 46 . 1 1 11 11 PRO CA C 13 62.230 0.05 . 1 . . . . 11 PRO CA . 15548 1 47 . 1 1 11 11 PRO CB C 13 31.880 0.05 . 1 . . . . 11 PRO CB . 15548 1 48 . 1 1 12 12 ALA H H 1 7.390 0.005 . 1 . . . . 12 ALA HN . 15548 1 49 . 1 1 12 12 ALA C C 13 177.380 0.05 . 1 . . . . 12 ALA CO . 15548 1 50 . 1 1 12 12 ALA CA C 13 52.390 0.05 . 1 . . . . 12 ALA CA . 15548 1 51 . 1 1 12 12 ALA CB C 13 19.700 0.05 . 1 . . . . 12 ALA CB . 15548 1 52 . 1 1 12 12 ALA N N 15 121.440 0.05 . 1 . . . . 12 ALA N . 15548 1 53 . 1 1 13 13 THR H H 1 8.450 0.005 . 1 . . . . 13 THR HN . 15548 1 54 . 1 1 13 13 THR C C 13 175.680 0.05 . 1 . . . . 13 THR CO . 15548 1 55 . 1 1 13 13 THR CA C 13 59.450 0.05 . 1 . . . . 13 THR CA . 15548 1 56 . 1 1 13 13 THR CB C 13 72.020 0.05 . 1 . . . . 13 THR CB . 15548 1 57 . 1 1 13 13 THR N N 15 112.210 0.05 . 1 . . . . 13 THR N . 15548 1 58 . 1 1 14 14 ALA H H 1 8.860 0.005 . 1 . . . . 14 ALA HN . 15548 1 59 . 1 1 14 14 ALA C C 13 180.610 0.05 . 1 . . . . 14 ALA CO . 15548 1 60 . 1 1 14 14 ALA CA C 13 55.240 0.05 . 1 . . . . 14 ALA CA . 15548 1 61 . 1 1 14 14 ALA CB C 13 18.050 0.05 . 1 . . . . 14 ALA CB . 15548 1 62 . 1 1 14 14 ALA N N 15 122.670 0.05 . 1 . . . . 14 ALA N . 15548 1 63 . 1 1 15 15 GLU H H 1 8.020 0.005 . 1 . . . . 15 GLU HN . 15548 1 64 . 1 1 15 15 GLU C C 13 177.780 0.05 . 1 . . . . 15 GLU CO . 15548 1 65 . 1 1 15 15 GLU CA C 13 59.020 0.05 . 1 . . . . 15 GLU CA . 15548 1 66 . 1 1 15 15 GLU CB C 13 29.160 0.05 . 1 . . . . 15 GLU CB . 15548 1 67 . 1 1 15 15 GLU N N 15 118.810 0.05 . 1 . . . . 15 GLU N . 15548 1 68 . 1 1 16 16 THR H H 1 7.290 0.005 . 1 . . . . 16 THR HN . 15548 1 69 . 1 1 16 16 THR C C 13 177.000 0.05 . 1 . . . . 16 THR CO . 15548 1 70 . 1 1 16 16 THR CA C 13 64.950 0.05 . 1 . . . . 16 THR CA . 15548 1 71 . 1 1 16 16 THR CB C 13 67.780 0.05 . 1 . . . . 16 THR CB . 15548 1 72 . 1 1 16 16 THR N N 15 116.560 0.05 . 1 . . . . 16 THR N . 15548 1 73 . 1 1 17 17 GLN H H 1 7.860 0.005 . 1 . . . . 17 GLN HN . 15548 1 74 . 1 1 17 17 GLN C C 13 176.220 0.05 . 1 . . . . 17 GLN CO . 15548 1 75 . 1 1 17 17 GLN CA C 13 58.000 0.05 . 1 . . . . 17 GLN CA . 15548 1 76 . 1 1 17 17 GLN CB C 13 28.210 0.05 . 1 . . . . 17 GLN CB . 15548 1 77 . 1 1 17 17 GLN N N 15 118.290 0.05 . 1 . . . . 17 GLN N . 15548 1 78 . 1 1 18 18 HIS H H 1 7.910 0.005 . 1 . . . . 18 HIS HN . 15548 1 79 . 1 1 18 18 HIS C C 13 177.470 0.05 . 1 . . . . 18 HIS CO . 15548 1 80 . 1 1 18 18 HIS CA C 13 58.950 0.05 . 1 . . . . 18 HIS CA . 15548 1 81 . 1 1 18 18 HIS CB C 13 28.380 0.05 . 1 . . . . 18 HIS CB . 15548 1 82 . 1 1 18 18 HIS N N 15 118.350 0.05 . 1 . . . . 18 HIS N . 15548 1 83 . 1 1 19 19 ILE H H 1 7.750 0.005 . 1 . . . . 19 ILE HN . 15548 1 84 . 1 1 19 19 ILE C C 13 176.930 0.05 . 1 . . . . 19 ILE CO . 15548 1 85 . 1 1 19 19 ILE CA C 13 65.450 0.05 . 1 . . . . 19 ILE CA . 15548 1 86 . 1 1 19 19 ILE CB C 13 37.540 0.05 . 1 . . . . 19 ILE CB . 15548 1 87 . 1 1 19 19 ILE N N 15 119.790 0.05 . 1 . . . . 19 ILE N . 15548 1 88 . 1 1 20 20 ALA H H 1 7.650 0.005 . 1 . . . . 20 ALA HN . 15548 1 89 . 1 1 20 20 ALA C C 13 179.200 0.05 . 1 . . . . 20 ALA CO . 15548 1 90 . 1 1 20 20 ALA CA C 13 55.160 0.05 . 1 . . . . 20 ALA CA . 15548 1 91 . 1 1 20 20 ALA CB C 13 16.890 0.05 . 1 . . . . 20 ALA CB . 15548 1 92 . 1 1 20 20 ALA N N 15 119.400 0.05 . 1 . . . . 20 ALA N . 15548 1 93 . 1 1 21 21 ASP H H 1 9.120 0.005 . 1 . . . . 21 ASP HN . 15548 1 94 . 1 1 21 21 ASP C C 13 179.650 0.05 . 1 . . . . 21 ASP CO . 15548 1 95 . 1 1 21 21 ASP CA C 13 57.530 0.05 . 1 . . . . 21 ASP CA . 15548 1 96 . 1 1 21 21 ASP CB C 13 40.290 0.05 . 1 . . . . 21 ASP CB . 15548 1 97 . 1 1 21 21 ASP N N 15 117.380 0.05 . 1 . . . . 21 ASP N . 15548 1 98 . 1 1 22 22 GLN H H 1 7.710 0.005 . 1 . . . . 22 GLN HN . 15548 1 99 . 1 1 22 22 GLN C C 13 177.630 0.05 . 1 . . . . 22 GLN CO . 15548 1 100 . 1 1 22 22 GLN CA C 13 57.920 0.05 . 1 . . . . 22 GLN CA . 15548 1 101 . 1 1 22 22 GLN CB C 13 30.070 0.05 . 1 . . . . 22 GLN CB . 15548 1 102 . 1 1 22 22 GLN N N 15 117.400 0.05 . 1 . . . . 22 GLN N . 15548 1 103 . 1 1 23 23 VAL H H 1 7.380 0.005 . 1 . . . . 23 VAL HN . 15548 1 104 . 1 1 23 23 VAL C C 13 175.750 0.05 . 1 . . . . 23 VAL CO . 15548 1 105 . 1 1 23 23 VAL CA C 13 60.400 0.05 . 1 . . . . 23 VAL CA . 15548 1 106 . 1 1 23 23 VAL CB C 13 32.390 0.05 . 1 . . . . 23 VAL CB . 15548 1 107 . 1 1 23 23 VAL N N 15 108.110 0.05 . 1 . . . . 23 VAL N . 15548 1 108 . 1 1 24 24 ARG H H 1 7.270 0.005 . 1 . . . . 24 ARG HN . 15548 1 109 . 1 1 24 24 ARG C C 13 177.470 0.05 . 1 . . . . 24 ARG CO . 15548 1 110 . 1 1 24 24 ARG CA C 13 59.950 0.05 . 1 . . . . 24 ARG CA . 15548 1 111 . 1 1 24 24 ARG CB C 13 30.950 0.05 . 1 . . . . 24 ARG CB . 15548 1 112 . 1 1 24 24 ARG N N 15 125.430 0.05 . 1 . . . . 24 ARG N . 15548 1 113 . 1 1 25 25 SER H H 1 8.980 0.005 . 1 . . . . 25 SER HN . 15548 1 114 . 1 1 25 25 SER C C 13 177.470 0.05 . 1 . . . . 25 SER CO . 15548 1 115 . 1 1 25 25 SER CA C 13 61.740 0.05 . 1 . . . . 25 SER CA . 15548 1 116 . 1 1 25 25 SER N N 15 112.710 0.05 . 1 . . . . 25 SER N . 15548 1 117 . 1 1 26 26 GLN H H 1 7.440 0.005 . 1 . . . . 26 GLN HN . 15548 1 118 . 1 1 26 26 GLN C C 13 178.170 0.05 . 1 . . . . 26 GLN CO . 15548 1 119 . 1 1 26 26 GLN CA C 13 58.530 0.05 . 1 . . . . 26 GLN CA . 15548 1 120 . 1 1 26 26 GLN CB C 13 29.120 0.05 . 1 . . . . 26 GLN CB . 15548 1 121 . 1 1 26 26 GLN N N 15 121.760 0.05 . 1 . . . . 26 GLN N . 15548 1 122 . 1 1 27 27 LEU H H 1 7.310 0.005 . 1 . . . . 27 LEU HN . 15548 1 123 . 1 1 27 27 LEU C C 13 177.780 0.05 . 1 . . . . 27 LEU CO . 15548 1 124 . 1 1 27 27 LEU CA C 13 57.940 0.05 . 1 . . . . 27 LEU CA . 15548 1 125 . 1 1 27 27 LEU CB C 13 41.630 0.05 . 1 . . . . 27 LEU CB . 15548 1 126 . 1 1 27 27 LEU N N 15 120.870 0.05 . 1 . . . . 27 LEU N . 15548 1 127 . 1 1 28 28 GLU H H 1 8.480 0.005 . 1 . . . . 28 GLU HN . 15548 1 128 . 1 1 28 28 GLU C C 13 179.820 0.05 . 1 . . . . 28 GLU CO . 15548 1 129 . 1 1 28 28 GLU CA C 13 59.820 0.05 . 1 . . . . 28 GLU CA . 15548 1 130 . 1 1 28 28 GLU CB C 13 29.590 0.05 . 1 . . . . 28 GLU CB . 15548 1 131 . 1 1 28 28 GLU N N 15 117.780 0.05 . 1 . . . . 28 GLU N . 15548 1 132 . 1 1 29 29 GLU H H 1 7.890 0.005 . 1 . . . . 29 GLU HN . 15548 1 133 . 1 1 29 29 GLU C C 13 179.190 0.05 . 1 . . . . 29 GLU CO . 15548 1 134 . 1 1 29 29 GLU CA C 13 58.950 0.05 . 1 . . . . 29 GLU CA . 15548 1 135 . 1 1 29 29 GLU CB C 13 29.550 0.05 . 1 . . . . 29 GLU CB . 15548 1 136 . 1 1 29 29 GLU N N 15 118.350 0.05 . 1 . . . . 29 GLU N . 15548 1 137 . 1 1 30 30 LYS H H 1 7.550 0.005 . 1 . . . . 30 LYS HN . 15548 1 138 . 1 1 30 30 LYS C C 13 178.870 0.05 . 1 . . . . 30 LYS CO . 15548 1 139 . 1 1 30 30 LYS CA C 13 58.960 0.05 . 1 . . . . 30 LYS CA . 15548 1 140 . 1 1 30 30 LYS CB C 13 32.890 0.05 . 1 . . . . 30 LYS CB . 15548 1 141 . 1 1 30 30 LYS N N 15 119.430 0.05 . 1 . . . . 30 LYS N . 15548 1 142 . 1 1 31 31 GLU H H 1 8.200 0.005 . 1 . . . . 31 GLU HN . 15548 1 143 . 1 1 31 31 GLU C C 13 175.360 0.05 . 1 . . . . 31 GLU CO . 15548 1 144 . 1 1 31 31 GLU CA C 13 55.600 0.05 . 1 . . . . 31 GLU CA . 15548 1 145 . 1 1 31 31 GLU CB C 13 30.960 0.05 . 1 . . . . 31 GLU CB . 15548 1 146 . 1 1 31 31 GLU N N 15 114.350 0.05 . 1 . . . . 31 GLU N . 15548 1 147 . 1 1 32 32 ASN H H 1 7.730 0.005 . 1 . . . . 32 ASN HN . 15548 1 148 . 1 1 32 32 ASN C C 13 173.620 0.05 . 1 . . . . 32 ASN CO . 15548 1 149 . 1 1 32 32 ASN CA C 13 53.730 0.05 . 1 . . . . 32 ASN CA . 15548 1 150 . 1 1 32 32 ASN CB C 13 37.400 0.05 . 1 . . . . 32 ASN CB . 15548 1 151 . 1 1 32 32 ASN N N 15 118.450 0.05 . 1 . . . . 32 ASN N . 15548 1 152 . 1 1 33 33 LYS H H 1 7.700 0.005 . 1 . . . . 33 LYS HN . 15548 1 153 . 1 1 33 33 LYS C C 13 172.690 0.05 . 1 . . . . 33 LYS CO . 15548 1 154 . 1 1 33 33 LYS CA C 13 54.790 0.05 . 1 . . . . 33 LYS CA . 15548 1 155 . 1 1 33 33 LYS CB C 13 35.530 0.05 . 1 . . . . 33 LYS CB . 15548 1 156 . 1 1 33 33 LYS N N 15 115.340 0.05 . 1 . . . . 33 LYS N . 15548 1 157 . 1 1 34 34 LYS H H 1 7.610 0.005 . 1 . . . . 34 LYS HN . 15548 1 158 . 1 1 34 34 LYS C C 13 173.470 0.05 . 1 . . . . 34 LYS CO . 15548 1 159 . 1 1 34 34 LYS CA C 13 53.410 0.05 . 1 . . . . 34 LYS CA . 15548 1 160 . 1 1 34 34 LYS CB C 13 33.190 0.05 . 1 . . . . 34 LYS CB . 15548 1 161 . 1 1 34 34 LYS N N 15 117.180 0.05 . 1 . . . . 34 LYS N . 15548 1 162 . 1 1 35 35 PHE H H 1 8.860 0.005 . 1 . . . . 35 PHE HN . 15548 1 163 . 1 1 35 35 PHE C C 13 174.740 0.05 . 1 . . . . 35 PHE CO . 15548 1 164 . 1 1 35 35 PHE CA C 13 56.630 0.05 . 1 . . . . 35 PHE CA . 15548 1 165 . 1 1 35 35 PHE CB C 13 39.400 0.05 . 1 . . . . 35 PHE CB . 15548 1 166 . 1 1 35 35 PHE N N 15 124.250 0.05 . 1 . . . . 35 PHE N . 15548 1 167 . 1 1 36 36 PRO C C 13 176.510 0.05 . 1 . . . . 36 PRO CO . 15548 1 168 . 1 1 36 36 PRO CA C 13 64.070 0.05 . 1 . . . . 36 PRO CA . 15548 1 169 . 1 1 36 36 PRO CB C 13 31.820 0.05 . 1 . . . . 36 PRO CB . 15548 1 170 . 1 1 37 37 VAL H H 1 7.220 0.005 . 1 . . . . 37 VAL HN . 15548 1 171 . 1 1 37 37 VAL C C 13 172.390 0.05 . 1 . . . . 37 VAL CO . 15548 1 172 . 1 1 37 37 VAL CA C 13 60.300 0.05 . 1 . . . . 37 VAL CA . 15548 1 173 . 1 1 37 37 VAL CB C 13 35.120 0.05 . 1 . . . . 37 VAL CB . 15548 1 174 . 1 1 37 37 VAL N N 15 117.280 0.05 . 1 . . . . 37 VAL N . 15548 1 175 . 1 1 38 38 PHE H H 1 8.450 0.005 . 1 . . . . 38 PHE HN . 15548 1 176 . 1 1 38 38 PHE C C 13 173.320 0.05 . 1 . . . . 38 PHE CO . 15548 1 177 . 1 1 38 38 PHE CA C 13 58.540 0.05 . 1 . . . . 38 PHE CA . 15548 1 178 . 1 1 38 38 PHE CB C 13 39.740 0.05 . 1 . . . . 38 PHE CB . 15548 1 179 . 1 1 38 38 PHE N N 15 126.990 0.05 . 1 . . . . 38 PHE N . 15548 1 180 . 1 1 39 39 LYS H H 1 8.080 0.005 . 1 . . . . 39 LYS HN . 15548 1 181 . 1 1 39 39 LYS C C 13 175.290 0.05 . 1 . . . . 39 LYS CO . 15548 1 182 . 1 1 39 39 LYS CA C 13 54.250 0.05 . 1 . . . . 39 LYS CA . 15548 1 183 . 1 1 39 39 LYS CB C 13 35.170 0.05 . 1 . . . . 39 LYS CB . 15548 1 184 . 1 1 39 39 LYS N N 15 124.820 0.05 . 1 . . . . 39 LYS N . 15548 1 185 . 1 1 40 40 ALA H H 1 9.720 0.005 . 1 . . . . 40 ALA HN . 15548 1 186 . 1 1 40 40 ALA C C 13 176.600 0.05 . 1 . . . . 40 ALA CO . 15548 1 187 . 1 1 40 40 ALA CA C 13 52.830 0.05 . 1 . . . . 40 ALA CA . 15548 1 188 . 1 1 40 40 ALA CB C 13 18.220 0.05 . 1 . . . . 40 ALA CB . 15548 1 189 . 1 1 40 40 ALA N N 15 130.790 0.05 . 1 . . . . 40 ALA N . 15548 1 190 . 1 1 41 41 VAL H H 1 9.200 0.005 . 1 . . . . 41 VAL HN . 15548 1 191 . 1 1 41 41 VAL C C 13 176.920 0.05 . 1 . . . . 41 VAL CO . 15548 1 192 . 1 1 41 41 VAL CA C 13 63.580 0.05 . 1 . . . . 41 VAL CA . 15548 1 193 . 1 1 41 41 VAL CB C 13 34.650 0.05 . 1 . . . . 41 VAL CB . 15548 1 194 . 1 1 41 41 VAL N N 15 119.290 0.05 . 1 . . . . 41 VAL N . 15548 1 195 . 1 1 42 42 SER H H 1 7.730 0.005 . 1 . . . . 42 SER HN . 15548 1 196 . 1 1 42 42 SER C C 13 172.540 0.05 . 1 . . . . 42 SER CO . 15548 1 197 . 1 1 42 42 SER CA C 13 57.040 0.05 . 1 . . . . 42 SER CA . 15548 1 198 . 1 1 42 42 SER CB C 13 64.940 0.05 . 1 . . . . 42 SER CB . 15548 1 199 . 1 1 42 42 SER N N 15 114.400 0.05 . 1 . . . . 42 SER N . 15548 1 200 . 1 1 43 43 PHE H H 1 9.510 0.005 . 1 . . . . 43 PHE HN . 15548 1 201 . 1 1 43 43 PHE C C 13 172.300 0.05 . 1 . . . . 43 PHE CO . 15548 1 202 . 1 1 43 43 PHE CA C 13 56.590 0.05 . 1 . . . . 43 PHE CA . 15548 1 203 . 1 1 43 43 PHE CB C 13 43.620 0.05 . 1 . . . . 43 PHE CB . 15548 1 204 . 1 1 43 43 PHE N N 15 116.580 0.05 . 1 . . . . 43 PHE N . 15548 1 205 . 1 1 44 44 LYS H H 1 9.310 0.005 . 1 . . . . 44 LYS HN . 15548 1 206 . 1 1 44 44 LYS C C 13 175.590 0.05 . 1 . . . . 44 LYS CO . 15548 1 207 . 1 1 44 44 LYS CA C 13 55.680 0.05 . 1 . . . . 44 LYS CA . 15548 1 208 . 1 1 44 44 LYS CB C 13 38.450 0.05 . 1 . . . . 44 LYS CB . 15548 1 209 . 1 1 44 44 LYS N N 15 116.900 0.05 . 1 . . . . 44 LYS N . 15548 1 210 . 1 1 45 45 SER H H 1 8.890 0.005 . 1 . . . . 45 SER HN . 15548 1 211 . 1 1 45 45 SER C C 13 173.330 0.05 . 1 . . . . 45 SER CO . 15548 1 212 . 1 1 45 45 SER CA C 13 56.200 0.05 . 1 . . . . 45 SER CA . 15548 1 213 . 1 1 45 45 SER CB C 13 66.860 0.05 . 1 . . . . 45 SER CB . 15548 1 214 . 1 1 45 45 SER N N 15 115.790 0.05 . 1 . . . . 45 SER N . 15548 1 215 . 1 1 46 46 GLN H H 1 8.950 0.005 . 1 . . . . 46 GLN HN . 15548 1 216 . 1 1 46 46 GLN C C 13 173.710 0.05 . 1 . . . . 46 GLN CO . 15548 1 217 . 1 1 46 46 GLN CA C 13 54.780 0.05 . 1 . . . . 46 GLN CA . 15548 1 218 . 1 1 46 46 GLN CB C 13 33.220 0.05 . 1 . . . . 46 GLN CB . 15548 1 219 . 1 1 46 46 GLN N N 15 122.430 0.05 . 1 . . . . 46 GLN N . 15548 1 220 . 1 1 47 47 VAL H H 1 8.850 0.005 . 1 . . . . 47 VAL HN . 15548 1 221 . 1 1 47 47 VAL C C 13 175.910 0.05 . 1 . . . . 47 VAL CO . 15548 1 222 . 1 1 47 47 VAL CA C 13 63.670 0.05 . 1 . . . . 47 VAL CA . 15548 1 223 . 1 1 47 47 VAL CB C 13 31.920 0.05 . 1 . . . . 47 VAL CB . 15548 1 224 . 1 1 47 47 VAL N N 15 129.770 0.05 . 1 . . . . 47 VAL N . 15548 1 225 . 1 1 48 48 VAL H H 1 8.270 0.005 . 1 . . . . 48 VAL HN . 15548 1 226 . 1 1 48 48 VAL C C 13 174.880 0.05 . 1 . . . . 48 VAL CO . 15548 1 227 . 1 1 48 48 VAL CA C 13 60.860 0.05 . 1 . . . . 48 VAL CA . 15548 1 228 . 1 1 48 48 VAL CB C 13 31.850 0.05 . 1 . . . . 48 VAL CB . 15548 1 229 . 1 1 48 48 VAL N N 15 128.010 0.05 . 1 . . . . 48 VAL N . 15548 1 230 . 1 1 49 49 ALA H H 1 8.040 0.005 . 1 . . . . 49 ALA HN . 15548 1 231 . 1 1 49 49 ALA C C 13 177.000 0.05 . 1 . . . . 49 ALA CO . 15548 1 232 . 1 1 49 49 ALA CA C 13 52.360 0.05 . 1 . . . . 49 ALA CA . 15548 1 233 . 1 1 49 49 ALA CB C 13 16.510 0.05 . 1 . . . . 49 ALA CB . 15548 1 234 . 1 1 49 49 ALA N N 15 130.090 0.05 . 1 . . . . 49 ALA N . 15548 1 235 . 1 1 50 50 GLY H H 1 7.480 0.005 . 1 . . . . 50 GLY HN . 15548 1 236 . 1 1 50 50 GLY C C 13 172.680 0.05 . 1 . . . . 50 GLY CO . 15548 1 237 . 1 1 50 50 GLY CA C 13 44.030 0.05 . 1 . . . . 50 GLY CA . 15548 1 238 . 1 1 50 50 GLY N N 15 107.080 0.05 . 1 . . . . 50 GLY N . 15548 1 239 . 1 1 51 51 THR H H 1 8.500 0.005 . 1 . . . . 51 THR HN . 15548 1 240 . 1 1 51 51 THR C C 13 172.460 0.05 . 1 . . . . 51 THR CO . 15548 1 241 . 1 1 51 51 THR CA C 13 62.180 0.05 . 1 . . . . 51 THR CA . 15548 1 242 . 1 1 51 51 THR CB C 13 71.540 0.05 . 1 . . . . 51 THR CB . 15548 1 243 . 1 1 51 51 THR N N 15 116.540 0.05 . 1 . . . . 51 THR N . 15548 1 244 . 1 1 52 52 ASN H H 1 8.860 0.005 . 1 . . . . 52 ASN HN . 15548 1 245 . 1 1 52 52 ASN C C 13 174.020 0.05 . 1 . . . . 52 ASN CO . 15548 1 246 . 1 1 52 52 ASN CA C 13 51.490 0.05 . 1 . . . . 52 ASN CA . 15548 1 247 . 1 1 52 52 ASN CB C 13 41.610 0.05 . 1 . . . . 52 ASN CB . 15548 1 248 . 1 1 52 52 ASN N N 15 122.670 0.05 . 1 . . . . 52 ASN N . 15548 1 249 . 1 1 53 53 TYR H H 1 9.540 0.005 . 1 . . . . 53 TYR HN . 15548 1 250 . 1 1 53 53 TYR C C 13 174.430 0.05 . 1 . . . . 53 TYR CO . 15548 1 251 . 1 1 53 53 TYR CA C 13 57.140 0.05 . 1 . . . . 53 TYR CA . 15548 1 252 . 1 1 53 53 TYR CB C 13 41.240 0.05 . 1 . . . . 53 TYR CB . 15548 1 253 . 1 1 53 53 TYR N N 15 120.600 0.05 . 1 . . . . 53 TYR N . 15548 1 254 . 1 1 54 54 PHE H H 1 9.210 0.005 . 1 . . . . 54 PHE HN . 15548 1 255 . 1 1 54 54 PHE C C 13 175.760 0.05 . 1 . . . . 54 PHE CO . 15548 1 256 . 1 1 54 54 PHE CA C 13 56.600 0.05 . 1 . . . . 54 PHE CA . 15548 1 257 . 1 1 54 54 PHE CB C 13 40.280 0.05 . 1 . . . . 54 PHE CB . 15548 1 258 . 1 1 54 54 PHE N N 15 122.860 0.05 . 1 . . . . 54 PHE N . 15548 1 259 . 1 1 55 55 ILE H H 1 9.110 0.005 . 1 . . . . 55 ILE HN . 15548 1 260 . 1 1 55 55 ILE C C 13 174.960 0.05 . 1 . . . . 55 ILE CO . 15548 1 261 . 1 1 55 55 ILE CA C 13 59.890 0.05 . 1 . . . . 55 ILE CA . 15548 1 262 . 1 1 55 55 ILE CB C 13 43.460 0.05 . 1 . . . . 55 ILE CB . 15548 1 263 . 1 1 55 55 ILE N N 15 120.810 0.05 . 1 . . . . 55 ILE N . 15548 1 264 . 1 1 56 56 LYS H H 1 8.860 0.005 . 1 . . . . 56 LYS HN . 15548 1 265 . 1 1 56 56 LYS C C 13 174.340 0.05 . 1 . . . . 56 LYS CO . 15548 1 266 . 1 1 56 56 LYS CA C 13 55.640 0.05 . 1 . . . . 56 LYS CA . 15548 1 267 . 1 1 56 56 LYS N N 15 130.080 0.05 . 1 . . . . 56 LYS N . 15548 1 268 . 1 1 57 57 VAL H H 1 9.450 0.005 . 1 . . . . 57 VAL HN . 15548 1 269 . 1 1 57 57 VAL C C 13 174.260 0.05 . 1 . . . . 57 VAL CO . 15548 1 270 . 1 1 57 57 VAL CA C 13 60.400 0.05 . 1 . . . . 57 VAL CA . 15548 1 271 . 1 1 57 57 VAL CB C 13 34.250 0.05 . 1 . . . . 57 VAL CB . 15548 1 272 . 1 1 57 57 VAL N N 15 129.410 0.05 . 1 . . . . 57 VAL N . 15548 1 273 . 1 1 58 58 HIS H H 1 9.290 0.005 . 1 . . . . 58 HIS HN . 15548 1 274 . 1 1 58 58 HIS C C 13 174.810 0.05 . 1 . . . . 58 HIS CO . 15548 1 275 . 1 1 58 58 HIS CA C 13 54.790 0.05 . 1 . . . . 58 HIS CA . 15548 1 276 . 1 1 58 58 HIS CB C 13 34.170 0.05 . 1 . . . . 58 HIS CB . 15548 1 277 . 1 1 58 58 HIS N N 15 128.530 0.05 . 1 . . . . 58 HIS N . 15548 1 278 . 1 1 59 59 VAL H H 1 8.350 0.005 . 1 . . . . 59 VAL HN . 15548 1 279 . 1 1 59 59 VAL C C 13 173.250 0.05 . 1 . . . . 59 VAL CO . 15548 1 280 . 1 1 59 59 VAL CA C 13 44.980 0.05 . 1 . . . . 59 VAL CA . 15548 1 281 . 1 1 59 59 VAL N N 15 110.910 0.05 . 1 . . . . 59 VAL N . 15548 1 282 . 1 1 60 60 GLY C C 13 172.140 0.05 . 1 . . . . 60 GLY CO . 15548 1 283 . 1 1 61 61 ASP H H 1 8.730 0.005 . 1 . . . . 61 ASP HN . 15548 1 284 . 1 1 61 61 ASP C C 13 176.680 0.05 . 1 . . . . 61 ASP CO . 15548 1 285 . 1 1 61 61 ASP CA C 13 56.220 0.05 . 1 . . . . 61 ASP CA . 15548 1 286 . 1 1 61 61 ASP CB C 13 39.730 0.05 . 1 . . . . 61 ASP CB . 15548 1 287 . 1 1 61 61 ASP N N 15 120.130 0.05 . 1 . . . . 61 ASP N . 15548 1 288 . 1 1 62 62 GLU H H 1 8.400 0.005 . 1 . . . . 62 GLU HN . 15548 1 289 . 1 1 62 62 GLU C C 13 173.250 0.05 . 1 . . . . 62 GLU CO . 15548 1 290 . 1 1 62 62 GLU CA C 13 44.970 0.05 . 1 . . . . 62 GLU CA . 15548 1 291 . 1 1 62 62 GLU CB C 13 49.560 0.05 . 1 . . . . 62 GLU CB . 15548 1 292 . 1 1 62 62 GLU N N 15 111.100 0.05 . 1 . . . . 62 GLU N . 15548 1 293 . 1 1 63 63 ASP H H 1 8.030 0.005 . 1 . . . . 63 ASP HN . 15548 1 294 . 1 1 63 63 ASP C C 13 175.820 0.05 . 1 . . . . 63 ASP CO . 15548 1 295 . 1 1 63 63 ASP N N 15 124.320 0.05 . 1 . . . . 63 ASP N . 15548 1 296 . 1 1 64 64 PHE H H 1 8.120 0.005 . 1 . . . . 64 PHE HN . 15548 1 297 . 1 1 64 64 PHE C C 13 174.880 0.05 . 1 . . . . 64 PHE CO . 15548 1 298 . 1 1 64 64 PHE CA C 13 55.260 0.05 . 1 . . . . 64 PHE CA . 15548 1 299 . 1 1 64 64 PHE CB C 13 41.690 0.05 . 1 . . . . 64 PHE CB . 15548 1 300 . 1 1 64 64 PHE N N 15 119.130 0.05 . 1 . . . . 64 PHE N . 15548 1 301 . 1 1 65 65 VAL H H 1 9.140 0.005 . 1 . . . . 65 VAL HN . 15548 1 302 . 1 1 65 65 VAL C C 13 174.880 0.05 . 1 . . . . 65 VAL CO . 15548 1 303 . 1 1 65 65 VAL CA C 13 58.950 0.05 . 1 . . . . 65 VAL CA . 15548 1 304 . 1 1 65 65 VAL CB C 13 35.530 0.05 . 1 . . . . 65 VAL CB . 15548 1 305 . 1 1 65 65 VAL N N 15 115.930 0.05 . 1 . . . . 65 VAL N . 15548 1 306 . 1 1 66 66 HIS H H 1 9.120 0.005 . 1 . . . . 66 HIS HN . 15548 1 307 . 1 1 66 66 HIS C C 13 174.250 0.05 . 1 . . . . 66 HIS CO . 15548 1 308 . 1 1 66 66 HIS CA C 13 52.350 0.05 . 1 . . . . 66 HIS CA . 15548 1 309 . 1 1 66 66 HIS CB C 13 31.410 0.05 . 1 . . . . 66 HIS CB . 15548 1 310 . 1 1 66 66 HIS N N 15 122.910 0.05 . 1 . . . . 66 HIS N . 15548 1 311 . 1 1 67 67 LEU H H 1 9.820 0.005 . 1 . . . . 67 LEU HN . 15548 1 312 . 1 1 67 67 LEU C C 13 175.270 0.05 . 1 . . . . 67 LEU CO . 15548 1 313 . 1 1 67 67 LEU CA C 13 53.820 0.05 . 1 . . . . 67 LEU CA . 15548 1 314 . 1 1 67 67 LEU CB C 13 45.330 0.05 . 1 . . . . 67 LEU CB . 15548 1 315 . 1 1 67 67 LEU N N 15 121.800 0.05 . 1 . . . . 67 LEU N . 15548 1 316 . 1 1 68 68 ARG H H 1 8.480 0.005 . 1 . . . . 68 ARG HN . 15548 1 317 . 1 1 68 68 ARG C C 13 174.020 0.05 . 1 . . . . 68 ARG CO . 15548 1 318 . 1 1 68 68 ARG CA C 13 53.840 0.05 . 1 . . . . 68 ARG CA . 15548 1 319 . 1 1 68 68 ARG CB C 13 31.420 0.05 . 1 . . . . 68 ARG CB . 15548 1 320 . 1 1 68 68 ARG N N 15 122.280 0.05 . 1 . . . . 68 ARG N . 15548 1 321 . 1 1 69 69 VAL H H 1 9.220 0.005 . 1 . . . . 69 VAL HN . 15548 1 322 . 1 1 69 69 VAL C C 13 173.560 0.05 . 1 . . . . 69 VAL CO . 15548 1 323 . 1 1 69 69 VAL CA C 13 60.320 0.05 . 1 . . . . 69 VAL CA . 15548 1 324 . 1 1 69 69 VAL CB C 13 35.170 0.05 . 1 . . . . 69 VAL CB . 15548 1 325 . 1 1 69 69 VAL N N 15 128.010 0.05 . 1 . . . . 69 VAL N . 15548 1 326 . 1 1 70 70 PHE H H 1 9.240 0.005 . 1 . . . . 70 PHE HN . 15548 1 327 . 1 1 70 70 PHE C C 13 173.720 0.05 . 1 . . . . 70 PHE CO . 15548 1 328 . 1 1 70 70 PHE CA C 13 56.610 0.05 . 1 . . . . 70 PHE CA . 15548 1 329 . 1 1 70 70 PHE CB C 13 41.640 0.05 . 1 . . . . 70 PHE CB . 15548 1 330 . 1 1 70 70 PHE N N 15 126.990 0.05 . 1 . . . . 70 PHE N . 15548 1 331 . 1 1 71 71 GLN H H 1 8.800 0.005 . 1 . . . . 71 GLN HN . 15548 1 332 . 1 1 71 71 GLN C C 13 173.630 0.05 . 1 . . . . 71 GLN CO . 15548 1 333 . 1 1 71 71 GLN CA C 13 53.430 0.05 . 1 . . . . 71 GLN CA . 15548 1 334 . 1 1 71 71 GLN CB C 13 32.810 0.05 . 1 . . . . 71 GLN CB . 15548 1 335 . 1 1 71 71 GLN N N 15 132.180 0.05 . 1 . . . . 71 GLN N . 15548 1 336 . 1 1 72 72 SER H H 1 8.390 0.005 . 1 . . . . 72 SER HN . 15548 1 337 . 1 1 72 72 SER C C 13 174.350 0.05 . 1 . . . . 72 SER CO . 15548 1 338 . 1 1 72 72 SER CA C 13 58.510 0.05 . 1 . . . . 72 SER CA . 15548 1 339 . 1 1 72 72 SER CB C 13 64.130 0.05 . 1 . . . . 72 SER CB . 15548 1 340 . 1 1 72 72 SER N N 15 122.770 0.05 . 1 . . . . 72 SER N . 15548 1 341 . 1 1 73 73 LEU H H 1 8.780 0.005 . 1 . . . . 73 LEU HN . 15548 1 342 . 1 1 73 73 LEU C C 13 177.630 0.05 . 1 . . . . 73 LEU CO . 15548 1 343 . 1 1 73 73 LEU CA C 13 54.260 0.05 . 1 . . . . 73 LEU CA . 15548 1 344 . 1 1 73 73 LEU CB C 13 40.690 0.05 . 1 . . . . 73 LEU CB . 15548 1 345 . 1 1 73 73 LEU N N 15 122.690 0.05 . 1 . . . . 73 LEU N . 15548 1 346 . 1 1 74 74 PRO C C 13 178.300 0.05 . 1 . . . . 74 PRO CO . 15548 1 347 . 1 1 74 74 PRO CA C 13 65.500 0.05 . 1 . . . . 74 PRO CA . 15548 1 348 . 1 1 74 74 PRO CB C 13 31.830 0.05 . 1 . . . . 74 PRO CB . 15548 1 349 . 1 1 75 75 HIS H H 1 7.750 0.005 . 1 . . . . 75 HIS HN . 15548 1 350 . 1 1 75 75 HIS C C 13 177.690 0.05 . 1 . . . . 75 HIS CO . 15548 1 351 . 1 1 75 75 HIS CA C 13 57.550 0.05 . 1 . . . . 75 HIS CA . 15548 1 352 . 1 1 75 75 HIS CB C 13 29.490 0.05 . 1 . . . . 75 HIS CB . 15548 1 353 . 1 1 75 75 HIS N N 15 112.340 0.05 . 1 . . . . 75 HIS N . 15548 1 354 . 1 1 76 76 GLU H H 1 7.170 0.005 . 1 . . . . 76 GLU HN . 15548 1 355 . 1 1 76 76 GLU C C 13 176.220 0.05 . 1 . . . . 76 GLU CO . 15548 1 356 . 1 1 76 76 GLU CA C 13 57.070 0.05 . 1 . . . . 76 GLU CA . 15548 1 357 . 1 1 76 76 GLU CB C 13 30.010 0.05 . 1 . . . . 76 GLU CB . 15548 1 358 . 1 1 76 76 GLU N N 15 118.650 0.05 . 1 . . . . 76 GLU N . 15548 1 359 . 1 1 77 77 ASN H H 1 7.640 0.005 . 1 . . . . 77 ASN HN . 15548 1 360 . 1 1 77 77 ASN C C 13 174.030 0.05 . 1 . . . . 77 ASN CO . 15548 1 361 . 1 1 77 77 ASN CA C 13 53.780 0.05 . 1 . . . . 77 ASN CA . 15548 1 362 . 1 1 77 77 ASN CB C 13 37.500 0.05 . 1 . . . . 77 ASN CB . 15548 1 363 . 1 1 77 77 ASN N N 15 115.450 0.05 . 1 . . . . 77 ASN N . 15548 1 364 . 1 1 78 78 LYS H H 1 7.850 0.005 . 1 . . . . 78 LYS HN . 15548 1 365 . 1 1 78 78 LYS C C 13 174.730 0.05 . 1 . . . . 78 LYS CO . 15548 1 366 . 1 1 78 78 LYS CA C 13 53.290 0.05 . 1 . . . . 78 LYS CA . 15548 1 367 . 1 1 78 78 LYS CB C 13 33.810 0.05 . 1 . . . . 78 LYS CB . 15548 1 368 . 1 1 78 78 LYS N N 15 118.990 0.05 . 1 . . . . 78 LYS N . 15548 1 369 . 1 1 79 79 PRO C C 13 174.700 0.05 . 1 . . . . 79 PRO CO . 15548 1 370 . 1 1 79 79 PRO CA C 13 58.430 0.05 . 1 . . . . 79 PRO CA . 15548 1 371 . 1 1 80 80 LEU H H 1 6.390 0.005 . 1 . . . . 80 LEU HN . 15548 1 372 . 1 1 80 80 LEU C C 13 177.310 0.05 . 1 . . . . 80 LEU CO . 15548 1 373 . 1 1 80 80 LEU CA C 13 57.980 0.05 . 1 . . . . 80 LEU CA . 15548 1 374 . 1 1 80 80 LEU CB C 13 39.290 0.05 . 1 . . . . 80 LEU CB . 15548 1 375 . 1 1 80 80 LEU N N 15 128.840 0.05 . 1 . . . . 80 LEU N . 15548 1 376 . 1 1 81 81 THR H H 1 8.050 0.005 . 1 . . . . 81 THR HN . 15548 1 377 . 1 1 81 81 THR C C 13 172.620 0.05 . 1 . . . . 81 THR CO . 15548 1 378 . 1 1 81 81 THR CA C 13 61.240 0.05 . 1 . . . . 81 THR CA . 15548 1 379 . 1 1 81 81 THR CB C 13 71.970 0.05 . 1 . . . . 81 THR CB . 15548 1 380 . 1 1 81 81 THR N N 15 116.350 0.05 . 1 . . . . 81 THR N . 15548 1 381 . 1 1 82 82 LEU H H 1 8.950 0.005 . 1 . . . . 82 LEU HN . 15548 1 382 . 1 1 82 82 LEU C C 13 174.190 0.05 . 1 . . . . 82 LEU CO . 15548 1 383 . 1 1 82 82 LEU CA C 13 53.820 0.05 . 1 . . . . 82 LEU CA . 15548 1 384 . 1 1 82 82 LEU CB C 13 42.050 0.05 . 1 . . . . 82 LEU CB . 15548 1 385 . 1 1 82 82 LEU N N 15 128.720 0.05 . 1 . . . . 82 LEU N . 15548 1 386 . 1 1 83 83 SER H H 1 8.810 0.005 . 1 . . . . 83 SER HN . 15548 1 387 . 1 1 83 83 SER C C 13 172.530 0.05 . 1 . . . . 83 SER CO . 15548 1 388 . 1 1 83 83 SER CA C 13 60.300 0.05 . 1 . . . . 83 SER CA . 15548 1 389 . 1 1 83 83 SER CB C 13 63.550 0.05 . 1 . . . . 83 SER CB . 15548 1 390 . 1 1 83 83 SER N N 15 127.140 0.05 . 1 . . . . 83 SER N . 15548 1 391 . 1 1 84 84 ASN H H 1 8.180 0.005 . 1 . . . . 84 ASN HN . 15548 1 392 . 1 1 84 84 ASN C C 13 172.300 0.05 . 1 . . . . 84 ASN CO . 15548 1 393 . 1 1 84 84 ASN CA C 13 51.540 0.05 . 1 . . . . 84 ASN CA . 15548 1 394 . 1 1 84 84 ASN CB C 13 40.220 0.05 . 1 . . . . 84 ASN CB . 15548 1 395 . 1 1 84 84 ASN N N 15 113.150 0.05 . 1 . . . . 84 ASN N . 15548 1 396 . 1 1 85 85 TYR H H 1 8.670 0.005 . 1 . . . . 85 TYR HN . 15548 1 397 . 1 1 85 85 TYR C C 13 172.530 0.05 . 1 . . . . 85 TYR CO . 15548 1 398 . 1 1 85 85 TYR CA C 13 57.450 0.05 . 1 . . . . 85 TYR CA . 15548 1 399 . 1 1 85 85 TYR CB C 13 40.330 0.05 . 1 . . . . 85 TYR CB . 15548 1 400 . 1 1 85 85 TYR N N 15 115.440 0.05 . 1 . . . . 85 TYR N . 15548 1 401 . 1 1 86 86 GLN H H 1 9.180 0.005 . 1 . . . . 86 GLN HN . 15548 1 402 . 1 1 86 86 GLN C C 13 175.830 0.05 . 1 . . . . 86 GLN CO . 15548 1 403 . 1 1 86 86 GLN CA C 13 53.840 0.05 . 1 . . . . 86 GLN CA . 15548 1 404 . 1 1 86 86 GLN CB C 13 32.770 0.05 . 1 . . . . 86 GLN CB . 15548 1 405 . 1 1 86 86 GLN N N 15 117.240 0.05 . 1 . . . . 86 GLN N . 15548 1 406 . 1 1 87 87 THR H H 1 8.490 0.005 . 1 . . . . 87 THR HN . 15548 1 407 . 1 1 87 87 THR C C 13 173.010 0.05 . 1 . . . . 87 THR CO . 15548 1 408 . 1 1 87 87 THR CA C 13 59.810 0.05 . 1 . . . . 87 THR CA . 15548 1 409 . 1 1 87 87 THR CB C 13 70.150 0.05 . 1 . . . . 87 THR CB . 15548 1 410 . 1 1 87 87 THR N N 15 112.320 0.05 . 1 . . . . 87 THR N . 15548 1 411 . 1 1 88 88 ASN H H 1 9.340 0.005 . 1 . . . . 88 ASN HN . 15548 1 412 . 1 1 88 88 ASN C C 13 174.970 0.05 . 1 . . . . 88 ASN CO . 15548 1 413 . 1 1 88 88 ASN CA C 13 54.200 0.05 . 1 . . . . 88 ASN CA . 15548 1 414 . 1 1 88 88 ASN CB C 13 36.920 0.05 . 1 . . . . 88 ASN CB . 15548 1 415 . 1 1 88 88 ASN N N 15 114.390 0.05 . 1 . . . . 88 ASN N . 15548 1 416 . 1 1 89 89 LYS H H 1 7.620 0.005 . 1 . . . . 89 LYS HN . 15548 1 417 . 1 1 89 89 LYS C C 13 174.970 0.05 . 1 . . . . 89 LYS CO . 15548 1 418 . 1 1 89 89 LYS CA C 13 51.880 0.05 . 1 . . . . 89 LYS CA . 15548 1 419 . 1 1 89 89 LYS CB C 13 31.420 0.05 . 1 . . . . 89 LYS CB . 15548 1 420 . 1 1 89 89 LYS N N 15 114.510 0.05 . 1 . . . . 89 LYS N . 15548 1 421 . 1 1 90 90 ALA H H 1 8.820 0.005 . 1 . . . . 90 ALA HN . 15548 1 422 . 1 1 90 90 ALA C C 13 179.490 0.05 . 1 . . . . 90 ALA CO . 15548 1 423 . 1 1 90 90 ALA CA C 13 49.560 0.05 . 1 . . . . 90 ALA CA . 15548 1 424 . 1 1 90 90 ALA CB C 13 22.080 0.05 . 1 . . . . 90 ALA CB . 15548 1 425 . 1 1 90 90 ALA N N 15 124.030 0.05 . 1 . . . . 90 ALA N . 15548 1 426 . 1 1 91 91 LYS H H 1 9.040 0.005 . 1 . . . . 91 LYS HN . 15548 1 427 . 1 1 91 91 LYS C C 13 177.380 0.05 . 1 . . . . 91 LYS CO . 15548 1 428 . 1 1 91 91 LYS CA C 13 59.830 0.05 . 1 . . . . 91 LYS CA . 15548 1 429 . 1 1 91 91 LYS CB C 13 32.780 0.05 . 1 . . . . 91 LYS CB . 15548 1 430 . 1 1 91 91 LYS N N 15 124.990 0.05 . 1 . . . . 91 LYS N . 15548 1 431 . 1 1 92 92 HIS H H 1 7.710 0.005 . 1 . . . . 92 HIS HN . 15548 1 432 . 1 1 92 92 HIS C C 13 175.750 0.05 . 1 . . . . 92 HIS CO . 15548 1 433 . 1 1 92 92 HIS CA C 13 55.190 0.05 . 1 . . . . 92 HIS CA . 15548 1 434 . 1 1 92 92 HIS CB C 13 29.540 0.05 . 1 . . . . 92 HIS CB . 15548 1 435 . 1 1 92 92 HIS N N 15 110.340 0.05 . 1 . . . . 92 HIS N . 15548 1 436 . 1 1 93 93 ASP H H 1 6.650 0.005 . 1 . . . . 93 ASP HN . 15548 1 437 . 1 1 93 93 ASP C C 13 177.860 0.05 . 1 . . . . 93 ASP CO . 15548 1 438 . 1 1 93 93 ASP CA C 13 55.200 0.05 . 1 . . . . 93 ASP CA . 15548 1 439 . 1 1 93 93 ASP CB C 13 40.720 0.05 . 1 . . . . 93 ASP CB . 15548 1 440 . 1 1 93 93 ASP N N 15 120.190 0.05 . 1 . . . . 93 ASP N . 15548 1 441 . 1 1 94 94 GLU H H 1 9.070 0.005 . 1 . . . . 94 GLU HN . 15548 1 442 . 1 1 94 94 GLU C C 13 176.600 0.05 . 1 . . . . 94 GLU CO . 15548 1 443 . 1 1 94 94 GLU CA C 13 56.150 0.05 . 1 . . . . 94 GLU CA . 15548 1 444 . 1 1 94 94 GLU CB C 13 30.450 0.05 . 1 . . . . 94 GLU CB . 15548 1 445 . 1 1 94 94 GLU N N 15 126.520 0.05 . 1 . . . . 94 GLU N . 15548 1 446 . 1 1 95 95 LEU H H 1 8.620 0.005 . 1 . . . . 95 LEU HN . 15548 1 447 . 1 1 95 95 LEU C C 13 174.650 0.05 . 1 . . . . 95 LEU CO . 15548 1 448 . 1 1 95 95 LEU CA C 13 53.830 0.05 . 1 . . . . 95 LEU CA . 15548 1 449 . 1 1 95 95 LEU CB C 13 41.730 0.05 . 1 . . . . 95 LEU CB . 15548 1 450 . 1 1 95 95 LEU N N 15 126.910 0.05 . 1 . . . . 95 LEU N . 15548 1 451 . 1 1 96 96 THR H H 1 7.610 0.005 . 1 . . . . 96 THR HN . 15548 1 452 . 1 1 96 96 THR C C 13 176.680 0.05 . 1 . . . . 96 THR CO . 15548 1 453 . 1 1 96 96 THR CA C 13 59.940 0.05 . 1 . . . . 96 THR CA . 15548 1 454 . 1 1 96 96 THR CB C 13 70.140 0.05 . 1 . . . . 96 THR CB . 15548 1 455 . 1 1 96 96 THR N N 15 117.180 0.05 . 1 . . . . 96 THR N . 15548 1 456 . 1 1 97 97 TYR H H 1 7.860 0.005 . 1 . . . . 97 TYR HN . 15548 1 457 . 1 1 97 97 TYR C C 13 174.720 0.05 . 1 . . . . 97 TYR CO . 15548 1 458 . 1 1 97 97 TYR CA C 13 58.400 0.05 . 1 . . . . 97 TYR CA . 15548 1 459 . 1 1 97 97 TYR CB C 13 37.980 0.05 . 1 . . . . 97 TYR CB . 15548 1 460 . 1 1 97 97 TYR N N 15 119.900 0.05 . 1 . . . . 97 TYR N . 15548 1 461 . 1 1 98 98 PHE H H 1 6.420 0.005 . 1 . . . . 98 PHE HN . 15548 1 462 . 1 1 98 98 PHE C C 13 177.390 0.05 . 1 . . . . 98 PHE CO . 15548 1 463 . 1 1 98 98 PHE CA C 13 57.970 0.05 . 1 . . . . 98 PHE CA . 15548 1 464 . 1 1 98 98 PHE CB C 13 39.290 0.05 . 1 . . . . 98 PHE CB . 15548 1 465 . 1 1 98 98 PHE N N 15 128.550 0.05 . 1 . . . . 98 PHE N . 15548 1 stop_ save_