data_5780 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5780 _Entry.Title ; NMR structure of the PYRIN domain of human ASC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-04-23 _Entry.Accession_date 2003-04-23 _Entry.Last_release_date 2004-05-15 _Entry.Original_release_date 2004-05-15 _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 Edvards Liepinsh . . . 5780 2 Raitis Barbals . . . 5780 3 Edgar Dahl . . . 5780 4 Anatoly Sharipo . . . 5780 5 Eike Staub . . . 5780 6 Gottfried Otting . . . 5780 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5780 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 669 5780 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 . . 2004-05-15 2003-04-23 original author . 5780 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5780 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22863540 _Citation.DOI . _Citation.PubMed_ID 14499617 _Citation.Full_citation . _Citation.Title ; The Death-domain Fold of the ASC PYRIN Domain, Presenting a Basis for PYRIN/PYRIN Recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 332 _Citation.Journal_issue . _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 1155 _Citation.Page_last 1163 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Edvards Liepinsh . . . 5780 1 2 Raitis Barbals . . . 5780 1 3 Edgar Dahl . . . 5780 1 4 Anatoly Sharipo . . . 5780 1 5 Eike Staub . . . 5780 1 6 Gottfried Otting . . . 5780 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID apoptosis 5780 1 'death domain fold' 5780 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PYRIN_domain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PYRIN_domain _Assembly.Entry_ID 5780 _Assembly.ID 1 _Assembly.Name 'apoptosis-associated SPECK-like peotein containing a CARD' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5780 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 'PYRIN domain 1' 1 $PYRIN . . . native . . . . . 5780 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 1UCP . . . . . . 5780 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'apoptosis-associated SPECK-like peotein containing a CARD' system 5780 1 'PYRIN domain' abbreviation 5780 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PYRIN _Entity.Sf_category entity _Entity.Sf_framecode PYRIN _Entity.Entry_ID 5780 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PYRIN domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRGSHHHHHHGSMGRARDAI LDALENLTAEELKKFKLKLL SVPLREGYGRIPRGALLSMD ALDLTDKLVSFYLETYGAEL TANVLRDMGLQEMAGQLQAA THQ ; _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 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10076 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Molecule contained attached His-tag MRGSHHHHHHGS at the N-terminus.' _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 BMRB 18608 . ASC_PYD . . . . . 100.00 108 99.03 100.00 3.70e-66 . . . . 5780 1 2 no PDB 1UCP . "Nmr Structure Of The Pyrin Domain Of Human Asc" . . . . . 88.35 91 100.00 100.00 1.20e-56 . . . . 5780 1 3 no PDB 3J63 . "Unified Assembly Mechanism Of Asc-dependent Inflammasomes" . . . . . 88.35 91 100.00 100.00 1.20e-56 . . . . 5780 1 4 no DBJ BAA87339 . "apoptosis-associated speck-like protein containing a CARD [Homo sapiens]" . . . . . 88.35 195 100.00 100.00 1.01e-55 . . . . 5780 1 5 no DBJ BAG37041 . "unnamed protein product [Homo sapiens]" . . . . . 88.35 195 98.90 100.00 4.80e-55 . . . . 5780 1 6 no DBJ BAG73625 . "PYD and CARD domain containing [synthetic construct]" . . . . . 88.35 195 100.00 100.00 1.01e-55 . . . . 5780 1 7 no GB AAF99665 . "target of methylation-induced silencing-1 [Homo sapiens]" . . . . . 88.35 176 100.00 100.00 6.40e-56 . . . . 5780 1 8 no GB AAG01187 . "target of methylation-induced silencing 1 [Homo sapiens]" . . . . . 88.35 195 100.00 100.00 1.01e-55 . . . . 5780 1 9 no GB AAG01188 . "target of methylation-induced silencing 1 [Homo sapiens]" . . . . . 88.35 195 100.00 100.00 1.01e-55 . . . . 5780 1 10 no GB AAG30286 . "PYCARD [Homo sapiens]" . . . . . 88.35 195 100.00 100.00 1.01e-55 . . . . 5780 1 11 no GB AAH13569 . "PYCARD protein, partial [Homo sapiens]" . . . . . 85.44 192 100.00 100.00 3.47e-53 . . . . 5780 1 12 no REF NP_037390 . "apoptosis-associated speck-like protein containing a CARD isoform a [Homo sapiens]" . . . . . 88.35 195 100.00 100.00 1.01e-55 . . . . 5780 1 13 no REF NP_660183 . "apoptosis-associated speck-like protein containing a CARD isoform b [Homo sapiens]" . . . . . 88.35 176 100.00 100.00 6.40e-56 . . . . 5780 1 14 no REF XP_001158625 . "PREDICTED: apoptosis-associated speck-like protein containing a CARD isoform X2 [Pan troglodytes]" . . . . . 88.35 176 100.00 100.00 5.81e-56 . . . . 5780 1 15 no REF XP_001158687 . "PREDICTED: apoptosis-associated speck-like protein containing a CARD isoform X1 [Pan troglodytes]" . . . . . 88.35 195 100.00 100.00 8.56e-56 . . . . 5780 1 16 no REF XP_002826422 . "PREDICTED: apoptosis-associated speck-like protein containing a CARD isoform X1 [Pongo abelii]" . . . . . 88.35 195 98.90 98.90 6.36e-55 . . . . 5780 1 17 no SP Q9ULZ3 . "RecName: Full=Apoptosis-associated speck-like protein containing a CARD; Short=hASC; AltName: Full=Caspase recruitment domain-c" . . . . . 88.35 195 100.00 100.00 1.01e-55 . . . . 5780 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PYRIN domain' common 5780 1 PYRIN abbreviation 5780 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 -12 MET . 5780 1 2 -11 ARG . 5780 1 3 -10 GLY . 5780 1 4 -9 SER . 5780 1 5 -8 HIS . 5780 1 6 -7 HIS . 5780 1 7 -6 HIS . 5780 1 8 -5 HIS . 5780 1 9 -4 HIS . 5780 1 10 -3 HIS . 5780 1 11 -2 GLY . 5780 1 12 -1 SER . 5780 1 13 1 MET . 5780 1 14 2 GLY . 5780 1 15 3 ARG . 5780 1 16 4 ALA . 5780 1 17 5 ARG . 5780 1 18 6 ASP . 5780 1 19 7 ALA . 5780 1 20 8 ILE . 5780 1 21 9 LEU . 5780 1 22 10 ASP . 5780 1 23 11 ALA . 5780 1 24 12 LEU . 5780 1 25 13 GLU . 5780 1 26 14 ASN . 5780 1 27 15 LEU . 5780 1 28 16 THR . 5780 1 29 17 ALA . 5780 1 30 18 GLU . 5780 1 31 19 GLU . 5780 1 32 20 LEU . 5780 1 33 21 LYS . 5780 1 34 22 LYS . 5780 1 35 23 PHE . 5780 1 36 24 LYS . 5780 1 37 25 LEU . 5780 1 38 26 LYS . 5780 1 39 27 LEU . 5780 1 40 28 LEU . 5780 1 41 29 SER . 5780 1 42 30 VAL . 5780 1 43 31 PRO . 5780 1 44 32 LEU . 5780 1 45 33 ARG . 5780 1 46 34 GLU . 5780 1 47 35 GLY . 5780 1 48 36 TYR . 5780 1 49 37 GLY . 5780 1 50 38 ARG . 5780 1 51 39 ILE . 5780 1 52 40 PRO . 5780 1 53 41 ARG . 5780 1 54 42 GLY . 5780 1 55 43 ALA . 5780 1 56 44 LEU . 5780 1 57 45 LEU . 5780 1 58 46 SER . 5780 1 59 47 MET . 5780 1 60 48 ASP . 5780 1 61 49 ALA . 5780 1 62 50 LEU . 5780 1 63 51 ASP . 5780 1 64 52 LEU . 5780 1 65 53 THR . 5780 1 66 54 ASP . 5780 1 67 55 LYS . 5780 1 68 56 LEU . 5780 1 69 57 VAL . 5780 1 70 58 SER . 5780 1 71 59 PHE . 5780 1 72 60 TYR . 5780 1 73 61 LEU . 5780 1 74 62 GLU . 5780 1 75 63 THR . 5780 1 76 64 TYR . 5780 1 77 65 GLY . 5780 1 78 66 ALA . 5780 1 79 67 GLU . 5780 1 80 68 LEU . 5780 1 81 69 THR . 5780 1 82 70 ALA . 5780 1 83 71 ASN . 5780 1 84 72 VAL . 5780 1 85 73 LEU . 5780 1 86 74 ARG . 5780 1 87 75 ASP . 5780 1 88 76 MET . 5780 1 89 77 GLY . 5780 1 90 78 LEU . 5780 1 91 79 GLN . 5780 1 92 80 GLU . 5780 1 93 81 MET . 5780 1 94 82 ALA . 5780 1 95 83 GLY . 5780 1 96 84 GLN . 5780 1 97 85 LEU . 5780 1 98 86 GLN . 5780 1 99 87 ALA . 5780 1 100 88 ALA . 5780 1 101 89 THR . 5780 1 102 90 HIS . 5780 1 103 91 GLN . 5780 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 5780 1 . ARG 2 2 5780 1 . GLY 3 3 5780 1 . SER 4 4 5780 1 . HIS 5 5 5780 1 . HIS 6 6 5780 1 . HIS 7 7 5780 1 . HIS 8 8 5780 1 . HIS 9 9 5780 1 . HIS 10 10 5780 1 . GLY 11 11 5780 1 . SER 12 12 5780 1 . MET 13 13 5780 1 . GLY 14 14 5780 1 . ARG 15 15 5780 1 . ALA 16 16 5780 1 . ARG 17 17 5780 1 . ASP 18 18 5780 1 . ALA 19 19 5780 1 . ILE 20 20 5780 1 . LEU 21 21 5780 1 . ASP 22 22 5780 1 . ALA 23 23 5780 1 . LEU 24 24 5780 1 . GLU 25 25 5780 1 . ASN 26 26 5780 1 . LEU 27 27 5780 1 . THR 28 28 5780 1 . ALA 29 29 5780 1 . GLU 30 30 5780 1 . GLU 31 31 5780 1 . LEU 32 32 5780 1 . LYS 33 33 5780 1 . LYS 34 34 5780 1 . PHE 35 35 5780 1 . LYS 36 36 5780 1 . LEU 37 37 5780 1 . LYS 38 38 5780 1 . LEU 39 39 5780 1 . LEU 40 40 5780 1 . SER 41 41 5780 1 . VAL 42 42 5780 1 . PRO 43 43 5780 1 . LEU 44 44 5780 1 . ARG 45 45 5780 1 . GLU 46 46 5780 1 . GLY 47 47 5780 1 . TYR 48 48 5780 1 . GLY 49 49 5780 1 . ARG 50 50 5780 1 . ILE 51 51 5780 1 . PRO 52 52 5780 1 . ARG 53 53 5780 1 . GLY 54 54 5780 1 . ALA 55 55 5780 1 . LEU 56 56 5780 1 . LEU 57 57 5780 1 . SER 58 58 5780 1 . MET 59 59 5780 1 . ASP 60 60 5780 1 . ALA 61 61 5780 1 . LEU 62 62 5780 1 . ASP 63 63 5780 1 . LEU 64 64 5780 1 . THR 65 65 5780 1 . ASP 66 66 5780 1 . LYS 67 67 5780 1 . LEU 68 68 5780 1 . VAL 69 69 5780 1 . SER 70 70 5780 1 . PHE 71 71 5780 1 . TYR 72 72 5780 1 . LEU 73 73 5780 1 . GLU 74 74 5780 1 . THR 75 75 5780 1 . TYR 76 76 5780 1 . GLY 77 77 5780 1 . ALA 78 78 5780 1 . GLU 79 79 5780 1 . LEU 80 80 5780 1 . THR 81 81 5780 1 . ALA 82 82 5780 1 . ASN 83 83 5780 1 . VAL 84 84 5780 1 . LEU 85 85 5780 1 . ARG 86 86 5780 1 . ASP 87 87 5780 1 . MET 88 88 5780 1 . GLY 89 89 5780 1 . LEU 90 90 5780 1 . GLN 91 91 5780 1 . GLU 92 92 5780 1 . MET 93 93 5780 1 . ALA 94 94 5780 1 . GLY 95 95 5780 1 . GLN 96 96 5780 1 . LEU 97 97 5780 1 . GLN 98 98 5780 1 . ALA 99 99 5780 1 . ALA 100 100 5780 1 . THR 101 101 5780 1 . HIS 102 102 5780 1 . GLN 103 103 5780 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 5780 _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 $PYRIN . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . lymphocytes . . . . . . . . . . . ASC . . . . 5780 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 5780 _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 $PYRIN . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5780 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5780 _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 'PYRIN domain' . . . 1 $PYRIN . . 1.0 . . mM . . . . 5780 1 2 NaCl . . . . . . . 0.05 . . M . . . . 5780 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5780 _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 3.7 0.2 n/a 5780 1 temperature 301 0.5 K 5780 1 'ionic strength' 0.05 . M 5780 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5780 _Software.ID 1 _Software.Name XEASY _Software.Version 3.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 5780 1 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 5780 _Software.ID 2 _Software.Name OPAL _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'energy minimization' 5780 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5780 _Software.ID 3 _Software.Name DYANA _Software.Version 2.8 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 5780 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5780 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5780 _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 Varian Unity . 800 . . . 5780 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 5780 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5780 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5780 1 3 'w1-decoupled NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5780 1 4 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5780 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 5780 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5780 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5780 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'w1-decoupled 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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5780 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _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 5780 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The water chemical shift was calculated as proposed in the paper by Wishart et al., J.Biomol. NMR 6, 135-140 (1995) to reference in effect with respect to DSS=0 ppm. ; 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 H2O protons . . . . ppm 4.75 internal direct 1.0 . . . . . . . . . 5780 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 5780 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5780 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 13 13 MET H H 1 8.67 0.02 . 1 . . . . . . . . 5780 1 2 . 1 1 13 13 MET HA H 1 4.53 0.02 . 1 . . . . . . . . 5780 1 3 . 1 1 13 13 MET HB2 H 1 2.04 0.02 . 2 . . . . . . . . 5780 1 4 . 1 1 13 13 MET HB3 H 1 2.12 0.02 . 2 . . . . . . . . 5780 1 5 . 1 1 13 13 MET HG2 H 1 2.54 0.02 . 2 . . . . . . . . 5780 1 6 . 1 1 13 13 MET HG3 H 1 2.62 0.02 . 2 . . . . . . . . 5780 1 7 . 1 1 14 14 GLY H H 1 8.58 0.02 . 1 . . . . . . . . 5780 1 8 . 1 1 14 14 GLY HA2 H 1 3.97 0.02 . 2 . . . . . . . . 5780 1 9 . 1 1 14 14 GLY HA3 H 1 4.11 0.02 . 2 . . . . . . . . 5780 1 10 . 1 1 15 15 ARG H H 1 8.25 0.02 . 1 . . . . . . . . 5780 1 11 . 1 1 15 15 ARG HA H 1 4.22 0.02 . 1 . . . . . . . . 5780 1 12 . 1 1 15 15 ARG HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5780 1 13 . 1 1 15 15 ARG HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5780 1 14 . 1 1 15 15 ARG HG2 H 1 1.66 0.02 . 2 . . . . . . . . 5780 1 15 . 1 1 15 15 ARG HG3 H 1 1.73 0.02 . 2 . . . . . . . . 5780 1 16 . 1 1 15 15 ARG HD2 H 1 3.27 0.02 . 1 . . . . . . . . 5780 1 17 . 1 1 15 15 ARG HD3 H 1 3.27 0.02 . 1 . . . . . . . . 5780 1 18 . 1 1 15 15 ARG HE H 1 7.34 0.02 . 1 . . . . . . . . 5780 1 19 . 1 1 16 16 ALA H H 1 8.58 0.02 . 1 . . . . . . . . 5780 1 20 . 1 1 16 16 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 5780 1 21 . 1 1 16 16 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . 5780 1 22 . 1 1 16 16 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . 5780 1 23 . 1 1 16 16 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . 5780 1 24 . 1 1 17 17 ARG H H 1 8.53 0.02 . 1 . . . . . . . . 5780 1 25 . 1 1 17 17 ARG HA H 1 3.71 0.02 . 1 . . . . . . . . 5780 1 26 . 1 1 17 17 ARG HB2 H 1 1.71 0.02 . 1 . . . . . . . . 5780 1 27 . 1 1 17 17 ARG HB3 H 1 1.75 0.02 . 1 . . . . . . . . 5780 1 28 . 1 1 17 17 ARG HG2 H 1 1.53 0.02 . 1 . . . . . . . . 5780 1 29 . 1 1 17 17 ARG HG3 H 1 1.53 0.02 . 1 . . . . . . . . 5780 1 30 . 1 1 17 17 ARG HD2 H 1 3.14 0.02 . 2 . . . . . . . . 5780 1 31 . 1 1 17 17 ARG HD3 H 1 3.19 0.02 . 2 . . . . . . . . 5780 1 32 . 1 1 17 17 ARG HE H 1 7.55 0.02 . 1 . . . . . . . . 5780 1 33 . 1 1 18 18 ASP H H 1 7.90 0.02 . 1 . . . . . . . . 5780 1 34 . 1 1 18 18 ASP HA H 1 4.30 0.02 . 1 . . . . . . . . 5780 1 35 . 1 1 18 18 ASP HB2 H 1 2.75 0.02 . 1 . . . . . . . . 5780 1 36 . 1 1 18 18 ASP HB3 H 1 2.65 0.02 . 1 . . . . . . . . 5780 1 37 . 1 1 19 19 ALA H H 1 7.76 0.02 . 1 . . . . . . . . 5780 1 38 . 1 1 19 19 ALA HA H 1 4.16 0.02 . 1 . . . . . . . . 5780 1 39 . 1 1 19 19 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . 5780 1 40 . 1 1 19 19 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . 5780 1 41 . 1 1 19 19 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . 5780 1 42 . 1 1 20 20 ILE H H 1 8.26 0.02 . 1 . . . . . . . . 5780 1 43 . 1 1 20 20 ILE HA H 1 3.44 0.02 . 1 . . . . . . . . 5780 1 44 . 1 1 20 20 ILE HB H 1 1.92 0.02 . 1 . . . . . . . . 5780 1 45 . 1 1 20 20 ILE HG21 H 1 0.97 0.02 . 1 . . . . . . . . 5780 1 46 . 1 1 20 20 ILE HG22 H 1 0.97 0.02 . 1 . . . . . . . . 5780 1 47 . 1 1 20 20 ILE HG23 H 1 0.97 0.02 . 1 . . . . . . . . 5780 1 48 . 1 1 20 20 ILE HG12 H 1 0.76 0.02 . 1 . . . . . . . . 5780 1 49 . 1 1 20 20 ILE HG13 H 1 1.99 0.02 . 1 . . . . . . . . 5780 1 50 . 1 1 20 20 ILE HD11 H 1 0.68 0.02 . 1 . . . . . . . . 5780 1 51 . 1 1 20 20 ILE HD12 H 1 0.68 0.02 . 1 . . . . . . . . 5780 1 52 . 1 1 20 20 ILE HD13 H 1 0.68 0.02 . 1 . . . . . . . . 5780 1 53 . 1 1 21 21 LEU H H 1 8.05 0.02 . 1 . . . . . . . . 5780 1 54 . 1 1 21 21 LEU HA H 1 4.09 0.02 . 1 . . . . . . . . 5780 1 55 . 1 1 21 21 LEU HB2 H 1 1.52 0.02 . 2 . . . . . . . . 5780 1 56 . 1 1 21 21 LEU HB3 H 1 1.88 0.02 . 2 . . . . . . . . 5780 1 57 . 1 1 21 21 LEU HD11 H 1 0.81 0.02 . 1 . . . . . . . . 5780 1 58 . 1 1 21 21 LEU HD12 H 1 0.81 0.02 . 1 . . . . . . . . 5780 1 59 . 1 1 21 21 LEU HD13 H 1 0.81 0.02 . 1 . . . . . . . . 5780 1 60 . 1 1 21 21 LEU HD21 H 1 0.83 0.02 . 1 . . . . . . . . 5780 1 61 . 1 1 21 21 LEU HD22 H 1 0.83 0.02 . 1 . . . . . . . . 5780 1 62 . 1 1 21 21 LEU HD23 H 1 0.83 0.02 . 1 . . . . . . . . 5780 1 63 . 1 1 21 21 LEU HG H 1 1.41 0.02 . 1 . . . . . . . . 5780 1 64 . 1 1 22 22 ASP H H 1 8.08 0.02 . 1 . . . . . . . . 5780 1 65 . 1 1 22 22 ASP HA H 1 4.26 0.02 . 1 . . . . . . . . 5780 1 66 . 1 1 22 22 ASP HB2 H 1 2.82 0.02 . 1 . . . . . . . . 5780 1 67 . 1 1 22 22 ASP HB3 H 1 2.69 0.02 . 1 . . . . . . . . 5780 1 68 . 1 1 23 23 ALA H H 1 7.47 0.02 . 1 . . . . . . . . 5780 1 69 . 1 1 23 23 ALA HA H 1 4.14 0.02 . 1 . . . . . . . . 5780 1 70 . 1 1 23 23 ALA HB1 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 71 . 1 1 23 23 ALA HB2 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 72 . 1 1 23 23 ALA HB3 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 73 . 1 1 24 24 LEU H H 1 8.36 0.02 . 1 . . . . . . . . 5780 1 74 . 1 1 24 24 LEU HA H 1 3.72 0.02 . 1 . . . . . . . . 5780 1 75 . 1 1 24 24 LEU HB2 H 1 1.66 0.02 . 1 . . . . . . . . 5780 1 76 . 1 1 24 24 LEU HB3 H 1 0.96 0.02 . 1 . . . . . . . . 5780 1 77 . 1 1 24 24 LEU HD11 H 1 -0.17 0.02 . 1 . . . . . . . . 5780 1 78 . 1 1 24 24 LEU HD12 H 1 -0.17 0.02 . 1 . . . . . . . . 5780 1 79 . 1 1 24 24 LEU HD13 H 1 -0.17 0.02 . 1 . . . . . . . . 5780 1 80 . 1 1 24 24 LEU HD21 H 1 0.54 0.02 . 1 . . . . . . . . 5780 1 81 . 1 1 24 24 LEU HD22 H 1 0.54 0.02 . 1 . . . . . . . . 5780 1 82 . 1 1 24 24 LEU HD23 H 1 0.54 0.02 . 1 . . . . . . . . 5780 1 83 . 1 1 24 24 LEU HG H 1 1.64 0.02 . 1 . . . . . . . . 5780 1 84 . 1 1 25 25 GLU H H 1 8.88 0.02 . 1 . . . . . . . . 5780 1 85 . 1 1 25 25 GLU HA H 1 4.02 0.02 . 1 . . . . . . . . 5780 1 86 . 1 1 25 25 GLU HB2 H 1 2.12 0.02 . 1 . . . . . . . . 5780 1 87 . 1 1 25 25 GLU HB3 H 1 1.97 0.02 . 1 . . . . . . . . 5780 1 88 . 1 1 25 25 GLU HG2 H 1 2.41 0.02 . 1 . . . . . . . . 5780 1 89 . 1 1 25 25 GLU HG3 H 1 2.48 0.02 . 1 . . . . . . . . 5780 1 90 . 1 1 26 26 ASN H H 1 7.39 0.02 . 1 . . . . . . . . 5780 1 91 . 1 1 26 26 ASN HA H 1 4.74 0.02 . 1 . . . . . . . . 5780 1 92 . 1 1 26 26 ASN HB2 H 1 2.81 0.02 . 1 . . . . . . . . 5780 1 93 . 1 1 26 26 ASN HB3 H 1 2.89 0.02 . 1 . . . . . . . . 5780 1 94 . 1 1 26 26 ASN HD21 H 1 7.71 0.02 . 1 . . . . . . . . 5780 1 95 . 1 1 26 26 ASN HD22 H 1 6.90 0.02 . 1 . . . . . . . . 5780 1 96 . 1 1 27 27 LEU H H 1 7.00 0.02 . 1 . . . . . . . . 5780 1 97 . 1 1 27 27 LEU HA H 1 4.56 0.02 . 1 . . . . . . . . 5780 1 98 . 1 1 27 27 LEU HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5780 1 99 . 1 1 27 27 LEU HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5780 1 100 . 1 1 27 27 LEU HD11 H 1 0.55 0.02 . 1 . . . . . . . . 5780 1 101 . 1 1 27 27 LEU HD12 H 1 0.55 0.02 . 1 . . . . . . . . 5780 1 102 . 1 1 27 27 LEU HD13 H 1 0.55 0.02 . 1 . . . . . . . . 5780 1 103 . 1 1 27 27 LEU HD21 H 1 0.64 0.02 . 1 . . . . . . . . 5780 1 104 . 1 1 27 27 LEU HD22 H 1 0.64 0.02 . 1 . . . . . . . . 5780 1 105 . 1 1 27 27 LEU HD23 H 1 0.64 0.02 . 1 . . . . . . . . 5780 1 106 . 1 1 27 27 LEU HG H 1 2.06 0.02 . 1 . . . . . . . . 5780 1 107 . 1 1 28 28 THR H H 1 8.30 0.02 . 1 . . . . . . . . 5780 1 108 . 1 1 28 28 THR HA H 1 4.39 0.02 . 1 . . . . . . . . 5780 1 109 . 1 1 28 28 THR HB H 1 4.80 0.02 . 1 . . . . . . . . 5780 1 110 . 1 1 28 28 THR HG21 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 111 . 1 1 28 28 THR HG22 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 112 . 1 1 28 28 THR HG23 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 113 . 1 1 29 29 ALA H H 1 8.99 0.02 . 1 . . . . . . . . 5780 1 114 . 1 1 29 29 ALA HA H 1 4.14 0.02 . 1 . . . . . . . . 5780 1 115 . 1 1 29 29 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 116 . 1 1 29 29 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 117 . 1 1 29 29 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 118 . 1 1 30 30 GLU H H 1 8.65 0.02 . 1 . . . . . . . . 5780 1 119 . 1 1 30 30 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . 5780 1 120 . 1 1 30 30 GLU HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5780 1 121 . 1 1 30 30 GLU HB3 H 1 2.12 0.02 . 1 . . . . . . . . 5780 1 122 . 1 1 30 30 GLU HG2 H 1 2.43 0.02 . 1 . . . . . . . . 5780 1 123 . 1 1 30 30 GLU HG3 H 1 2.43 0.02 . 1 . . . . . . . . 5780 1 124 . 1 1 31 31 GLU H H 1 7.76 0.02 . 1 . . . . . . . . 5780 1 125 . 1 1 31 31 GLU HA H 1 3.97 0.02 . 1 . . . . . . . . 5780 1 126 . 1 1 31 31 GLU HB2 H 1 2.46 0.02 . 1 . . . . . . . . 5780 1 127 . 1 1 31 31 GLU HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5780 1 128 . 1 1 31 31 GLU HG2 H 1 2.57 0.02 . 1 . . . . . . . . 5780 1 129 . 1 1 31 31 GLU HG3 H 1 2.57 0.02 . 1 . . . . . . . . 5780 1 130 . 1 1 32 32 LEU H H 1 9.12 0.02 . 1 . . . . . . . . 5780 1 131 . 1 1 32 32 LEU HA H 1 4.10 0.02 . 1 . . . . . . . . 5780 1 132 . 1 1 32 32 LEU HB2 H 1 2.00 0.02 . 1 . . . . . . . . 5780 1 133 . 1 1 32 32 LEU HB3 H 1 1.56 0.02 . 1 . . . . . . . . 5780 1 134 . 1 1 32 32 LEU HD11 H 1 0.95 0.02 . 1 . . . . . . . . 5780 1 135 . 1 1 32 32 LEU HD12 H 1 0.95 0.02 . 1 . . . . . . . . 5780 1 136 . 1 1 32 32 LEU HD13 H 1 0.95 0.02 . 1 . . . . . . . . 5780 1 137 . 1 1 32 32 LEU HD21 H 1 0.83 0.02 . 1 . . . . . . . . 5780 1 138 . 1 1 32 32 LEU HD22 H 1 0.83 0.02 . 1 . . . . . . . . 5780 1 139 . 1 1 32 32 LEU HD23 H 1 0.83 0.02 . 1 . . . . . . . . 5780 1 140 . 1 1 32 32 LEU HG H 1 1.53 0.02 . 1 . . . . . . . . 5780 1 141 . 1 1 33 33 LYS H H 1 7.63 0.02 . 1 . . . . . . . . 5780 1 142 . 1 1 33 33 LYS HA H 1 3.98 0.02 . 1 . . . . . . . . 5780 1 143 . 1 1 33 33 LYS HB2 H 1 1.96 0.02 . 1 . . . . . . . . 5780 1 144 . 1 1 33 33 LYS HB3 H 1 2.02 0.02 . 1 . . . . . . . . 5780 1 145 . 1 1 33 33 LYS HG2 H 1 1.43 0.02 . 2 . . . . . . . . 5780 1 146 . 1 1 33 33 LYS HG3 H 1 1.57 0.02 . 2 . . . . . . . . 5780 1 147 . 1 1 33 33 LYS HD2 H 1 1.71 0.02 . 2 . . . . . . . . 5780 1 148 . 1 1 33 33 LYS HD3 H 1 1.75 0.02 . 2 . . . . . . . . 5780 1 149 . 1 1 33 33 LYS HE2 H 1 2.98 0.02 . 1 . . . . . . . . 5780 1 150 . 1 1 33 33 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . 5780 1 151 . 1 1 34 34 LYS H H 1 7.69 0.02 . 1 . . . . . . . . 5780 1 152 . 1 1 34 34 LYS HA H 1 3.99 0.02 . 1 . . . . . . . . 5780 1 153 . 1 1 34 34 LYS HB2 H 1 2.02 0.02 . 1 . . . . . . . . 5780 1 154 . 1 1 34 34 LYS HB3 H 1 1.94 0.02 . 1 . . . . . . . . 5780 1 155 . 1 1 34 34 LYS HG2 H 1 1.69 0.02 . 1 . . . . . . . . 5780 1 156 . 1 1 34 34 LYS HG3 H 1 1.69 0.02 . 1 . . . . . . . . 5780 1 157 . 1 1 35 35 PHE H H 1 8.89 0.02 . 1 . . . . . . . . 5780 1 158 . 1 1 35 35 PHE HA H 1 4.00 0.02 . 1 . . . . . . . . 5780 1 159 . 1 1 35 35 PHE HB2 H 1 2.92 0.02 . 1 . . . . . . . . 5780 1 160 . 1 1 35 35 PHE HB3 H 1 3.45 0.02 . 1 . . . . . . . . 5780 1 161 . 1 1 35 35 PHE HD1 H 1 6.98 0.02 . 1 . . . . . . . . 5780 1 162 . 1 1 35 35 PHE HD2 H 1 6.98 0.02 . 1 . . . . . . . . 5780 1 163 . 1 1 35 35 PHE HE1 H 1 7.24 0.02 . 1 . . . . . . . . 5780 1 164 . 1 1 35 35 PHE HE2 H 1 7.24 0.02 . 1 . . . . . . . . 5780 1 165 . 1 1 35 35 PHE HZ H 1 7.23 0.02 . 1 . . . . . . . . 5780 1 166 . 1 1 36 36 LYS H H 1 8.15 0.02 . 1 . . . . . . . . 5780 1 167 . 1 1 36 36 LYS HA H 1 3.70 0.02 . 1 . . . . . . . . 5780 1 168 . 1 1 36 36 LYS HB2 H 1 2.17 0.02 . 1 . . . . . . . . 5780 1 169 . 1 1 36 36 LYS HB3 H 1 1.65 0.02 . 1 . . . . . . . . 5780 1 170 . 1 1 36 36 LYS HG2 H 1 1.25 0.02 . 2 . . . . . . . . 5780 1 171 . 1 1 36 36 LYS HG3 H 1 1.98 0.02 . 2 . . . . . . . . 5780 1 172 . 1 1 36 36 LYS HD2 H 1 1.67 0.02 . 2 . . . . . . . . 5780 1 173 . 1 1 36 36 LYS HD3 H 1 1.92 0.02 . 2 . . . . . . . . 5780 1 174 . 1 1 36 36 LYS HE2 H 1 2.72 0.02 . 2 . . . . . . . . 5780 1 175 . 1 1 36 36 LYS HE3 H 1 2.98 0.02 . 2 . . . . . . . . 5780 1 176 . 1 1 37 37 LEU H H 1 7.76 0.02 . 1 . . . . . . . . 5780 1 177 . 1 1 37 37 LEU HA H 1 4.02 0.02 . 1 . . . . . . . . 5780 1 178 . 1 1 37 37 LEU HB2 H 1 1.87 0.02 . 2 . . . . . . . . 5780 1 179 . 1 1 37 37 LEU HB3 H 1 1.83 0.02 . 2 . . . . . . . . 5780 1 180 . 1 1 37 37 LEU HD11 H 1 0.87 0.02 . 2 . . . . . . . . 5780 1 181 . 1 1 37 37 LEU HD12 H 1 0.87 0.02 . 2 . . . . . . . . 5780 1 182 . 1 1 37 37 LEU HD13 H 1 0.87 0.02 . 2 . . . . . . . . 5780 1 183 . 1 1 37 37 LEU HD21 H 1 0.91 0.02 . 2 . . . . . . . . 5780 1 184 . 1 1 37 37 LEU HD22 H 1 0.91 0.02 . 2 . . . . . . . . 5780 1 185 . 1 1 37 37 LEU HD23 H 1 0.91 0.02 . 2 . . . . . . . . 5780 1 186 . 1 1 37 37 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 5780 1 187 . 1 1 38 38 LYS H H 1 8.24 0.02 . 1 . . . . . . . . 5780 1 188 . 1 1 38 38 LYS HA H 1 4.09 0.02 . 1 . . . . . . . . 5780 1 189 . 1 1 38 38 LYS HB2 H 1 1.97 0.02 . 1 . . . . . . . . 5780 1 190 . 1 1 38 38 LYS HB3 H 1 1.61 0.02 . 1 . . . . . . . . 5780 1 191 . 1 1 38 38 LYS HG2 H 1 1.54 0.02 . 2 . . . . . . . . 5780 1 192 . 1 1 38 38 LYS HG3 H 1 1.87 0.02 . 2 . . . . . . . . 5780 1 193 . 1 1 38 38 LYS HD2 H 1 1.66 0.02 . 1 . . . . . . . . 5780 1 194 . 1 1 38 38 LYS HD3 H 1 1.66 0.02 . 1 . . . . . . . . 5780 1 195 . 1 1 39 39 LEU H H 1 7.98 0.02 . 1 . . . . . . . . 5780 1 196 . 1 1 39 39 LEU HA H 1 3.81 0.02 . 1 . . . . . . . . 5780 1 197 . 1 1 39 39 LEU HB2 H 1 1.88 0.02 . 1 . . . . . . . . 5780 1 198 . 1 1 39 39 LEU HB3 H 1 1.55 0.02 . 1 . . . . . . . . 5780 1 199 . 1 1 39 39 LEU HD11 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 200 . 1 1 39 39 LEU HD12 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 201 . 1 1 39 39 LEU HD13 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 202 . 1 1 39 39 LEU HD21 H 1 0.65 0.02 . 1 . . . . . . . . 5780 1 203 . 1 1 39 39 LEU HD22 H 1 0.65 0.02 . 1 . . . . . . . . 5780 1 204 . 1 1 39 39 LEU HD23 H 1 0.65 0.02 . 1 . . . . . . . . 5780 1 205 . 1 1 39 39 LEU HG H 1 1.55 0.02 . 1 . . . . . . . . 5780 1 206 . 1 1 40 40 LEU H H 1 7.39 0.02 . 1 . . . . . . . . 5780 1 207 . 1 1 40 40 LEU HA H 1 4.24 0.02 . 1 . . . . . . . . 5780 1 208 . 1 1 40 40 LEU HB2 H 1 1.58 0.02 . 1 . . . . . . . . 5780 1 209 . 1 1 40 40 LEU HB3 H 1 1.98 0.02 . 1 . . . . . . . . 5780 1 210 . 1 1 40 40 LEU HD11 H 1 0.94 0.02 . 1 . . . . . . . . 5780 1 211 . 1 1 40 40 LEU HD12 H 1 0.94 0.02 . 1 . . . . . . . . 5780 1 212 . 1 1 40 40 LEU HD13 H 1 0.94 0.02 . 1 . . . . . . . . 5780 1 213 . 1 1 40 40 LEU HD21 H 1 0.87 0.02 . 1 . . . . . . . . 5780 1 214 . 1 1 40 40 LEU HD22 H 1 0.87 0.02 . 1 . . . . . . . . 5780 1 215 . 1 1 40 40 LEU HD23 H 1 0.87 0.02 . 1 . . . . . . . . 5780 1 216 . 1 1 40 40 LEU HG H 1 1.85 0.02 . 1 . . . . . . . . 5780 1 217 . 1 1 41 41 SER H H 1 7.55 0.02 . 1 . . . . . . . . 5780 1 218 . 1 1 41 41 SER HA H 1 4.62 0.02 . 1 . . . . . . . . 5780 1 219 . 1 1 41 41 SER HB2 H 1 3.73 0.02 . 1 . . . . . . . . 5780 1 220 . 1 1 41 41 SER HB3 H 1 3.90 0.02 . 1 . . . . . . . . 5780 1 221 . 1 1 42 42 VAL H H 1 7.91 0.02 . 1 . . . . . . . . 5780 1 222 . 1 1 42 42 VAL HA H 1 4.38 0.02 . 1 . . . . . . . . 5780 1 223 . 1 1 42 42 VAL HB H 1 2.08 0.02 . 1 . . . . . . . . 5780 1 224 . 1 1 42 42 VAL HG11 H 1 0.84 0.02 . 1 . . . . . . . . 5780 1 225 . 1 1 42 42 VAL HG12 H 1 0.84 0.02 . 1 . . . . . . . . 5780 1 226 . 1 1 42 42 VAL HG13 H 1 0.84 0.02 . 1 . . . . . . . . 5780 1 227 . 1 1 42 42 VAL HG21 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 228 . 1 1 42 42 VAL HG22 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 229 . 1 1 42 42 VAL HG23 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 230 . 1 1 43 43 PRO HA H 1 4.38 0.02 . 1 . . . . . . . . 5780 1 231 . 1 1 43 43 PRO HB2 H 1 1.80 0.02 . 1 . . . . . . . . 5780 1 232 . 1 1 43 43 PRO HB3 H 1 2.28 0.02 . 1 . . . . . . . . 5780 1 233 . 1 1 43 43 PRO HG2 H 1 1.95 0.02 . 2 . . . . . . . . 5780 1 234 . 1 1 43 43 PRO HG3 H 1 2.09 0.02 . 2 . . . . . . . . 5780 1 235 . 1 1 43 43 PRO HD2 H 1 3.58 0.02 . 1 . . . . . . . . 5780 1 236 . 1 1 43 43 PRO HD3 H 1 3.91 0.02 . 1 . . . . . . . . 5780 1 237 . 1 1 44 44 LEU H H 1 8.29 0.02 . 1 . . . . . . . . 5780 1 238 . 1 1 44 44 LEU HA H 1 4.73 0.02 . 1 . . . . . . . . 5780 1 239 . 1 1 44 44 LEU HB2 H 1 1.72 0.02 . 1 . . . . . . . . 5780 1 240 . 1 1 44 44 LEU HB3 H 1 1.53 0.02 . 1 . . . . . . . . 5780 1 241 . 1 1 44 44 LEU HD11 H 1 0.72 0.02 . 1 . . . . . . . . 5780 1 242 . 1 1 44 44 LEU HD12 H 1 0.72 0.02 . 1 . . . . . . . . 5780 1 243 . 1 1 44 44 LEU HD13 H 1 0.72 0.02 . 1 . . . . . . . . 5780 1 244 . 1 1 44 44 LEU HD21 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 245 . 1 1 44 44 LEU HD22 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 246 . 1 1 44 44 LEU HD23 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 247 . 1 1 44 44 LEU HG H 1 1.73 0.02 . 1 . . . . . . . . 5780 1 248 . 1 1 45 45 ARG H H 1 7.67 0.02 . 1 . . . . . . . . 5780 1 249 . 1 1 45 45 ARG HA H 1 4.17 0.02 . 1 . . . . . . . . 5780 1 250 . 1 1 45 45 ARG HB2 H 1 1.38 0.02 . 1 . . . . . . . . 5780 1 251 . 1 1 45 45 ARG HB3 H 1 1.78 0.02 . 1 . . . . . . . . 5780 1 252 . 1 1 45 45 ARG HG2 H 1 1.73 0.02 . 2 . . . . . . . . 5780 1 253 . 1 1 45 45 ARG HG3 H 1 1.57 0.02 . 2 . . . . . . . . 5780 1 254 . 1 1 45 45 ARG HD2 H 1 2.21 0.02 . 1 . . . . . . . . 5780 1 255 . 1 1 45 45 ARG HD3 H 1 2.90 0.02 . 1 . . . . . . . . 5780 1 256 . 1 1 45 45 ARG HE H 1 6.98 0.02 . 1 . . . . . . . . 5780 1 257 . 1 1 46 46 GLU H H 1 8.54 0.02 . 1 . . . . . . . . 5780 1 258 . 1 1 46 46 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 5780 1 259 . 1 1 46 46 GLU HB2 H 1 2.07 0.02 . 1 . . . . . . . . 5780 1 260 . 1 1 46 46 GLU HB3 H 1 2.02 0.02 . 1 . . . . . . . . 5780 1 261 . 1 1 46 46 GLU HG2 H 1 2.46 0.02 . 1 . . . . . . . . 5780 1 262 . 1 1 46 46 GLU HG3 H 1 2.46 0.02 . 1 . . . . . . . . 5780 1 263 . 1 1 47 47 GLY H H 1 8.76 0.02 . 1 . . . . . . . . 5780 1 264 . 1 1 47 47 GLY HA2 H 1 3.55 0.02 . 1 . . . . . . . . 5780 1 265 . 1 1 47 47 GLY HA3 H 1 4.11 0.02 . 1 . . . . . . . . 5780 1 266 . 1 1 48 48 TYR H H 1 7.52 0.02 . 1 . . . . . . . . 5780 1 267 . 1 1 48 48 TYR HA H 1 4.81 0.02 . 1 . . . . . . . . 5780 1 268 . 1 1 48 48 TYR HB2 H 1 3.15 0.02 . 1 . . . . . . . . 5780 1 269 . 1 1 48 48 TYR HB3 H 1 3.53 0.02 . 1 . . . . . . . . 5780 1 270 . 1 1 48 48 TYR HD1 H 1 7.34 0.02 . 1 . . . . . . . . 5780 1 271 . 1 1 48 48 TYR HD2 H 1 7.34 0.02 . 1 . . . . . . . . 5780 1 272 . 1 1 48 48 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5780 1 273 . 1 1 48 48 TYR HE2 H 1 6.74 0.02 . 1 . . . . . . . . 5780 1 274 . 1 1 49 49 GLY H H 1 9.02 0.02 . 1 . . . . . . . . 5780 1 275 . 1 1 49 49 GLY HA2 H 1 4.58 0.02 . 1 . . . . . . . . 5780 1 276 . 1 1 49 49 GLY HA3 H 1 3.83 0.02 . 1 . . . . . . . . 5780 1 277 . 1 1 50 50 ARG H H 1 8.53 0.02 . 1 . . . . . . . . 5780 1 278 . 1 1 50 50 ARG HA H 1 4.51 0.02 . 1 . . . . . . . . 5780 1 279 . 1 1 50 50 ARG HB2 H 1 1.75 0.02 . 1 . . . . . . . . 5780 1 280 . 1 1 50 50 ARG HB3 H 1 1.78 0.02 . 1 . . . . . . . . 5780 1 281 . 1 1 50 50 ARG HG2 H 1 1.75 0.02 . 2 . . . . . . . . 5780 1 282 . 1 1 50 50 ARG HG3 H 1 1.86 0.02 . 2 . . . . . . . . 5780 1 283 . 1 1 50 50 ARG HD2 H 1 3.21 0.02 . 2 . . . . . . . . 5780 1 284 . 1 1 50 50 ARG HD3 H 1 3.38 0.02 . 2 . . . . . . . . 5780 1 285 . 1 1 50 50 ARG HE H 1 7.30 0.02 . 1 . . . . . . . . 5780 1 286 . 1 1 51 51 ILE H H 1 8.25 0.02 . 1 . . . . . . . . 5780 1 287 . 1 1 51 51 ILE HA H 1 3.61 0.02 . 1 . . . . . . . . 5780 1 288 . 1 1 51 51 ILE HB H 1 1.41 0.02 . 1 . . . . . . . . 5780 1 289 . 1 1 51 51 ILE HG21 H 1 0.71 0.02 . 1 . . . . . . . . 5780 1 290 . 1 1 51 51 ILE HG22 H 1 0.71 0.02 . 1 . . . . . . . . 5780 1 291 . 1 1 51 51 ILE HG23 H 1 0.71 0.02 . 1 . . . . . . . . 5780 1 292 . 1 1 51 51 ILE HG12 H 1 -0.31 0.02 . 1 . . . . . . . . 5780 1 293 . 1 1 51 51 ILE HG13 H 1 1.35 0.02 . 1 . . . . . . . . 5780 1 294 . 1 1 51 51 ILE HD11 H 1 0.60 0.02 . 1 . . . . . . . . 5780 1 295 . 1 1 51 51 ILE HD12 H 1 0.60 0.02 . 1 . . . . . . . . 5780 1 296 . 1 1 51 51 ILE HD13 H 1 0.60 0.02 . 1 . . . . . . . . 5780 1 297 . 1 1 52 52 PRO HA H 1 4.29 0.02 . 1 . . . . . . . . 5780 1 298 . 1 1 52 52 PRO HB2 H 1 1.92 0.02 . 1 . . . . . . . . 5780 1 299 . 1 1 52 52 PRO HB3 H 1 2.40 0.02 . 1 . . . . . . . . 5780 1 300 . 1 1 52 52 PRO HG2 H 1 2.14 0.02 . 1 . . . . . . . . 5780 1 301 . 1 1 52 52 PRO HG3 H 1 2.03 0.02 . 1 . . . . . . . . 5780 1 302 . 1 1 52 52 PRO HD2 H 1 3.42 0.02 . 1 . . . . . . . . 5780 1 303 . 1 1 52 52 PRO HD3 H 1 3.95 0.02 . 1 . . . . . . . . 5780 1 304 . 1 1 53 53 ARG H H 1 8.37 0.02 . 1 . . . . . . . . 5780 1 305 . 1 1 53 53 ARG HA H 1 3.80 0.02 . 1 . . . . . . . . 5780 1 306 . 1 1 53 53 ARG HB2 H 1 1.93 0.02 . 1 . . . . . . . . 5780 1 307 . 1 1 53 53 ARG HB3 H 1 1.78 0.02 . 1 . . . . . . . . 5780 1 308 . 1 1 53 53 ARG HG2 H 1 1.54 0.02 . 2 . . . . . . . . 5780 1 309 . 1 1 53 53 ARG HG3 H 1 1.66 0.02 . 2 . . . . . . . . 5780 1 310 . 1 1 53 53 ARG HD2 H 1 3.23 0.02 . 1 . . . . . . . . 5780 1 311 . 1 1 53 53 ARG HD3 H 1 3.23 0.02 . 1 . . . . . . . . 5780 1 312 . 1 1 54 54 GLY H H 1 8.82 0.02 . 1 . . . . . . . . 5780 1 313 . 1 1 54 54 GLY HA2 H 1 3.74 0.02 . 1 . . . . . . . . 5780 1 314 . 1 1 54 54 GLY HA3 H 1 3.84 0.02 . 1 . . . . . . . . 5780 1 315 . 1 1 55 55 ALA H H 1 7.29 0.02 . 1 . . . . . . . . 5780 1 316 . 1 1 55 55 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 5780 1 317 . 1 1 55 55 ALA HB1 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 318 . 1 1 55 55 ALA HB2 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 319 . 1 1 55 55 ALA HB3 H 1 1.36 0.02 . 1 . . . . . . . . 5780 1 320 . 1 1 56 56 LEU H H 1 7.95 0.02 . 1 . . . . . . . . 5780 1 321 . 1 1 56 56 LEU HA H 1 4.16 0.02 . 1 . . . . . . . . 5780 1 322 . 1 1 56 56 LEU HB2 H 1 1.67 0.02 . 1 . . . . . . . . 5780 1 323 . 1 1 56 56 LEU HB3 H 1 1.45 0.02 . 1 . . . . . . . . 5780 1 324 . 1 1 56 56 LEU HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 325 . 1 1 56 56 LEU HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 326 . 1 1 56 56 LEU HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 327 . 1 1 56 56 LEU HD21 H 1 0.91 0.02 . 1 . . . . . . . . 5780 1 328 . 1 1 56 56 LEU HD22 H 1 0.91 0.02 . 1 . . . . . . . . 5780 1 329 . 1 1 56 56 LEU HD23 H 1 0.91 0.02 . 1 . . . . . . . . 5780 1 330 . 1 1 56 56 LEU HG H 1 1.47 0.02 . 1 . . . . . . . . 5780 1 331 . 1 1 57 57 LEU H H 1 7.94 0.02 . 1 . . . . . . . . 5780 1 332 . 1 1 57 57 LEU HA H 1 3.94 0.02 . 1 . . . . . . . . 5780 1 333 . 1 1 57 57 LEU HB2 H 1 1.87 0.02 . 1 . . . . . . . . 5780 1 334 . 1 1 57 57 LEU HB3 H 1 1.59 0.02 . 1 . . . . . . . . 5780 1 335 . 1 1 57 57 LEU HD11 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 336 . 1 1 57 57 LEU HD12 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 337 . 1 1 57 57 LEU HD13 H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 338 . 1 1 57 57 LEU HD21 H 1 0.91 0.02 . 1 . . . . . . . . 5780 1 339 . 1 1 57 57 LEU HD22 H 1 0.91 0.02 . 1 . . . . . . . . 5780 1 340 . 1 1 57 57 LEU HD23 H 1 0.91 0.02 . 1 . . . . . . . . 5780 1 341 . 1 1 57 57 LEU HG H 1 1.92 0.02 . 1 . . . . . . . . 5780 1 342 . 1 1 58 58 SER H H 1 7.70 0.02 . 1 . . . . . . . . 5780 1 343 . 1 1 58 58 SER HA H 1 4.52 0.02 . 1 . . . . . . . . 5780 1 344 . 1 1 58 58 SER HB2 H 1 3.90 0.02 . 1 . . . . . . . . 5780 1 345 . 1 1 58 58 SER HB3 H 1 4.00 0.02 . 1 . . . . . . . . 5780 1 346 . 1 1 59 59 MET H H 1 7.31 0.02 . 1 . . . . . . . . 5780 1 347 . 1 1 59 59 MET HA H 1 4.44 0.02 . 1 . . . . . . . . 5780 1 348 . 1 1 59 59 MET HB2 H 1 2.04 0.02 . 1 . . . . . . . . 5780 1 349 . 1 1 59 59 MET HB3 H 1 2.09 0.02 . 1 . . . . . . . . 5780 1 350 . 1 1 59 59 MET HG2 H 1 2.56 0.02 . 2 . . . . . . . . 5780 1 351 . 1 1 59 59 MET HG3 H 1 3.13 0.02 . 2 . . . . . . . . 5780 1 352 . 1 1 59 59 MET HE1 H 1 1.89 0.02 . 1 . . . . . . . . 5780 1 353 . 1 1 59 59 MET HE2 H 1 1.89 0.02 . 1 . . . . . . . . 5780 1 354 . 1 1 59 59 MET HE3 H 1 1.89 0.02 . 1 . . . . . . . . 5780 1 355 . 1 1 60 60 ASP H H 1 8.77 0.02 . 1 . . . . . . . . 5780 1 356 . 1 1 60 60 ASP HA H 1 4.70 0.02 . 1 . . . . . . . . 5780 1 357 . 1 1 60 60 ASP HB2 H 1 3.30 0.02 . 1 . . . . . . . . 5780 1 358 . 1 1 60 60 ASP HB3 H 1 2.96 0.02 . 1 . . . . . . . . 5780 1 359 . 1 1 61 61 ALA H H 1 8.64 0.02 . 1 . . . . . . . . 5780 1 360 . 1 1 61 61 ALA HA H 1 3.76 0.02 . 1 . . . . . . . . 5780 1 361 . 1 1 61 61 ALA HB1 H 1 1.23 0.02 . 1 . . . . . . . . 5780 1 362 . 1 1 61 61 ALA HB2 H 1 1.23 0.02 . 1 . . . . . . . . 5780 1 363 . 1 1 61 61 ALA HB3 H 1 1.23 0.02 . 1 . . . . . . . . 5780 1 364 . 1 1 62 62 LEU H H 1 7.97 0.02 . 1 . . . . . . . . 5780 1 365 . 1 1 62 62 LEU HA H 1 3.96 0.02 . 1 . . . . . . . . 5780 1 366 . 1 1 62 62 LEU HB2 H 1 1.53 0.02 . 1 . . . . . . . . 5780 1 367 . 1 1 62 62 LEU HB3 H 1 1.74 0.02 . 1 . . . . . . . . 5780 1 368 . 1 1 62 62 LEU HD11 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 369 . 1 1 62 62 LEU HD12 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 370 . 1 1 62 62 LEU HD13 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 371 . 1 1 62 62 LEU HD21 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 372 . 1 1 62 62 LEU HD22 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 373 . 1 1 62 62 LEU HD23 H 1 0.89 0.02 . 1 . . . . . . . . 5780 1 374 . 1 1 62 62 LEU HG H 1 1.66 0.02 . 1 . . . . . . . . 5780 1 375 . 1 1 63 63 ASP H H 1 8.29 0.02 . 1 . . . . . . . . 5780 1 376 . 1 1 63 63 ASP HA H 1 4.39 0.02 . 1 . . . . . . . . 5780 1 377 . 1 1 63 63 ASP HB2 H 1 2.67 0.02 . 1 . . . . . . . . 5780 1 378 . 1 1 63 63 ASP HB3 H 1 2.70 0.02 . 1 . . . . . . . . 5780 1 379 . 1 1 64 64 LEU H H 1 8.79 0.02 . 1 . . . . . . . . 5780 1 380 . 1 1 64 64 LEU HA H 1 4.31 0.02 . 1 . . . . . . . . 5780 1 381 . 1 1 64 64 LEU HB2 H 1 1.34 0.02 . 1 . . . . . . . . 5780 1 382 . 1 1 64 64 LEU HB3 H 1 1.81 0.02 . 1 . . . . . . . . 5780 1 383 . 1 1 64 64 LEU HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 384 . 1 1 64 64 LEU HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 385 . 1 1 64 64 LEU HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 386 . 1 1 64 64 LEU HD21 H 1 0.93 0.02 . 1 . . . . . . . . 5780 1 387 . 1 1 64 64 LEU HD22 H 1 0.93 0.02 . 1 . . . . . . . . 5780 1 388 . 1 1 64 64 LEU HD23 H 1 0.93 0.02 . 1 . . . . . . . . 5780 1 389 . 1 1 64 64 LEU HG H 1 1.55 0.02 . 1 . . . . . . . . 5780 1 390 . 1 1 65 65 THR H H 1 8.05 0.02 . 1 . . . . . . . . 5780 1 391 . 1 1 65 65 THR HA H 1 3.60 0.02 . 1 . . . . . . . . 5780 1 392 . 1 1 65 65 THR HB H 1 4.42 0.02 . 1 . . . . . . . . 5780 1 393 . 1 1 65 65 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . 5780 1 394 . 1 1 65 65 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . 5780 1 395 . 1 1 65 65 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . 5780 1 396 . 1 1 66 66 ASP H H 1 7.79 0.02 . 1 . . . . . . . . 5780 1 397 . 1 1 66 66 ASP HA H 1 4.41 0.02 . 1 . . . . . . . . 5780 1 398 . 1 1 66 66 ASP HB2 H 1 2.87 0.02 . 1 . . . . . . . . 5780 1 399 . 1 1 66 66 ASP HB3 H 1 2.81 0.02 . 1 . . . . . . . . 5780 1 400 . 1 1 67 67 LYS H H 1 8.43 0.02 . 1 . . . . . . . . 5780 1 401 . 1 1 67 67 LYS HA H 1 4.25 0.02 . 1 . . . . . . . . 5780 1 402 . 1 1 67 67 LYS HB2 H 1 1.92 0.02 . 1 . . . . . . . . 5780 1 403 . 1 1 67 67 LYS HB3 H 1 1.98 0.02 . 1 . . . . . . . . 5780 1 404 . 1 1 67 67 LYS HG2 H 1 1.29 0.02 . 1 . . . . . . . . 5780 1 405 . 1 1 67 67 LYS HG3 H 1 1.29 0.02 . 1 . . . . . . . . 5780 1 406 . 1 1 67 67 LYS HD2 H 1 1.68 0.02 . 2 . . . . . . . . 5780 1 407 . 1 1 67 67 LYS HD3 H 1 1.75 0.02 . 2 . . . . . . . . 5780 1 408 . 1 1 67 67 LYS HE2 H 1 2.63 0.02 . 2 . . . . . . . . 5780 1 409 . 1 1 67 67 LYS HE3 H 1 2.81 0.02 . 2 . . . . . . . . 5780 1 410 . 1 1 68 68 LEU H H 1 9.04 0.02 . 1 . . . . . . . . 5780 1 411 . 1 1 68 68 LEU HA H 1 4.14 0.02 . 1 . . . . . . . . 5780 1 412 . 1 1 68 68 LEU HB2 H 1 2.30 0.02 . 1 . . . . . . . . 5780 1 413 . 1 1 68 68 LEU HB3 H 1 1.27 0.02 . 1 . . . . . . . . 5780 1 414 . 1 1 68 68 LEU HD11 H 1 0.98 0.02 . 1 . . . . . . . . 5780 1 415 . 1 1 68 68 LEU HD12 H 1 0.98 0.02 . 1 . . . . . . . . 5780 1 416 . 1 1 68 68 LEU HD13 H 1 0.98 0.02 . 1 . . . . . . . . 5780 1 417 . 1 1 68 68 LEU HD21 H 1 1.03 0.02 . 1 . . . . . . . . 5780 1 418 . 1 1 68 68 LEU HD22 H 1 1.03 0.02 . 1 . . . . . . . . 5780 1 419 . 1 1 68 68 LEU HD23 H 1 1.03 0.02 . 1 . . . . . . . . 5780 1 420 . 1 1 68 68 LEU HG H 1 1.91 0.02 . 1 . . . . . . . . 5780 1 421 . 1 1 69 69 VAL H H 1 7.99 0.02 . 1 . . . . . . . . 5780 1 422 . 1 1 69 69 VAL HA H 1 3.63 0.02 . 1 . . . . . . . . 5780 1 423 . 1 1 69 69 VAL HB H 1 2.15 0.02 . 1 . . . . . . . . 5780 1 424 . 1 1 69 69 VAL HG11 H 1 0.94 0.02 . 1 . . . . . . . . 5780 1 425 . 1 1 69 69 VAL HG12 H 1 0.94 0.02 . 1 . . . . . . . . 5780 1 426 . 1 1 69 69 VAL HG13 H 1 0.94 0.02 . 1 . . . . . . . . 5780 1 427 . 1 1 69 69 VAL HG21 H 1 1.00 0.02 . 1 . . . . . . . . 5780 1 428 . 1 1 69 69 VAL HG22 H 1 1.00 0.02 . 1 . . . . . . . . 5780 1 429 . 1 1 69 69 VAL HG23 H 1 1.00 0.02 . 1 . . . . . . . . 5780 1 430 . 1 1 70 70 SER H H 1 8.30 0.02 . 1 . . . . . . . . 5780 1 431 . 1 1 70 70 SER HA H 1 4.30 0.02 . 1 . . . . . . . . 5780 1 432 . 1 1 70 70 SER HB2 H 1 4.06 0.02 . 1 . . . . . . . . 5780 1 433 . 1 1 70 70 SER HB3 H 1 4.12 0.02 . 1 . . . . . . . . 5780 1 434 . 1 1 71 71 PHE H H 1 8.54 0.02 . 1 . . . . . . . . 5780 1 435 . 1 1 71 71 PHE HA H 1 4.11 0.02 . 1 . . . . . . . . 5780 1 436 . 1 1 71 71 PHE HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5780 1 437 . 1 1 71 71 PHE HB3 H 1 2.70 0.02 . 1 . . . . . . . . 5780 1 438 . 1 1 71 71 PHE HD1 H 1 6.88 0.02 . 1 . . . . . . . . 5780 1 439 . 1 1 71 71 PHE HD2 H 1 6.88 0.02 . 1 . . . . . . . . 5780 1 440 . 1 1 71 71 PHE HE1 H 1 7.11 0.02 . 1 . . . . . . . . 5780 1 441 . 1 1 71 71 PHE HE2 H 1 7.11 0.02 . 1 . . . . . . . . 5780 1 442 . 1 1 71 71 PHE HZ H 1 7.20 0.02 . 1 . . . . . . . . 5780 1 443 . 1 1 72 72 TYR H H 1 8.09 0.02 . 1 . . . . . . . . 5780 1 444 . 1 1 72 72 TYR HA H 1 5.06 0.02 . 1 . . . . . . . . 5780 1 445 . 1 1 72 72 TYR HB2 H 1 2.74 0.02 . 1 . . . . . . . . 5780 1 446 . 1 1 72 72 TYR HB3 H 1 3.12 0.02 . 1 . . . . . . . . 5780 1 447 . 1 1 72 72 TYR HD1 H 1 7.21 0.02 . 1 . . . . . . . . 5780 1 448 . 1 1 72 72 TYR HD2 H 1 7.21 0.02 . 1 . . . . . . . . 5780 1 449 . 1 1 72 72 TYR HE1 H 1 6.96 0.02 . 1 . . . . . . . . 5780 1 450 . 1 1 72 72 TYR HE2 H 1 6.96 0.02 . 1 . . . . . . . . 5780 1 451 . 1 1 72 72 TYR HH H 1 9.24 0.02 . 1 . . . . . . . . 5780 1 452 . 1 1 73 73 LEU H H 1 7.47 0.02 . 1 . . . . . . . . 5780 1 453 . 1 1 73 73 LEU HA H 1 4.58 0.02 . 1 . . . . . . . . 5780 1 454 . 1 1 73 73 LEU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 5780 1 455 . 1 1 73 73 LEU HB3 H 1 2.77 0.02 . 1 . . . . . . . . 5780 1 456 . 1 1 73 73 LEU HD11 H 1 1.07 0.02 . 1 . . . . . . . . 5780 1 457 . 1 1 73 73 LEU HD12 H 1 1.07 0.02 . 1 . . . . . . . . 5780 1 458 . 1 1 73 73 LEU HD13 H 1 1.07 0.02 . 1 . . . . . . . . 5780 1 459 . 1 1 73 73 LEU HD21 H 1 1.13 0.02 . 1 . . . . . . . . 5780 1 460 . 1 1 73 73 LEU HD22 H 1 1.13 0.02 . 1 . . . . . . . . 5780 1 461 . 1 1 73 73 LEU HD23 H 1 1.13 0.02 . 1 . . . . . . . . 5780 1 462 . 1 1 73 73 LEU HG H 1 1.85 0.02 . 1 . . . . . . . . 5780 1 463 . 1 1 74 74 GLU H H 1 8.62 0.02 . 1 . . . . . . . . 5780 1 464 . 1 1 74 74 GLU HA H 1 3.86 0.02 . 1 . . . . . . . . 5780 1 465 . 1 1 74 74 GLU HB2 H 1 2.18 0.02 . 1 . . . . . . . . 5780 1 466 . 1 1 74 74 GLU HB3 H 1 2.11 0.02 . 1 . . . . . . . . 5780 1 467 . 1 1 74 74 GLU HG2 H 1 2.42 0.02 . 1 . . . . . . . . 5780 1 468 . 1 1 74 74 GLU HG3 H 1 2.42 0.02 . 1 . . . . . . . . 5780 1 469 . 1 1 75 75 THR H H 1 8.02 0.02 . 1 . . . . . . . . 5780 1 470 . 1 1 75 75 THR HA H 1 4.09 0.02 . 1 . . . . . . . . 5780 1 471 . 1 1 75 75 THR HB H 1 4.31 0.02 . 1 . . . . . . . . 5780 1 472 . 1 1 75 75 THR HG21 H 1 1.33 0.02 . 1 . . . . . . . . 5780 1 473 . 1 1 75 75 THR HG22 H 1 1.33 0.02 . 1 . . . . . . . . 5780 1 474 . 1 1 75 75 THR HG23 H 1 1.33 0.02 . 1 . . . . . . . . 5780 1 475 . 1 1 76 76 TYR H H 1 8.74 0.02 . 1 . . . . . . . . 5780 1 476 . 1 1 76 76 TYR HA H 1 4.78 0.02 . 1 . . . . . . . . 5780 1 477 . 1 1 76 76 TYR HB2 H 1 3.55 0.02 . 1 . . . . . . . . 5780 1 478 . 1 1 76 76 TYR HB3 H 1 3.11 0.02 . 1 . . . . . . . . 5780 1 479 . 1 1 76 76 TYR HD1 H 1 6.75 0.02 . 1 . . . . . . . . 5780 1 480 . 1 1 76 76 TYR HD2 H 1 6.75 0.02 . 1 . . . . . . . . 5780 1 481 . 1 1 76 76 TYR HE1 H 1 6.17 0.02 . 1 . . . . . . . . 5780 1 482 . 1 1 76 76 TYR HE2 H 1 6.17 0.02 . 1 . . . . . . . . 5780 1 483 . 1 1 76 76 TYR HH H 1 9.69 0.02 . 1 . . . . . . . . 5780 1 484 . 1 1 77 77 GLY H H 1 8.04 0.02 . 1 . . . . . . . . 5780 1 485 . 1 1 77 77 GLY HA2 H 1 3.39 0.02 . 1 . . . . . . . . 5780 1 486 . 1 1 77 77 GLY HA3 H 1 3.70 0.02 . 1 . . . . . . . . 5780 1 487 . 1 1 78 78 ALA H H 1 7.78 0.02 . 1 . . . . . . . . 5780 1 488 . 1 1 78 78 ALA HA H 1 3.98 0.02 . 1 . . . . . . . . 5780 1 489 . 1 1 78 78 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 5780 1 490 . 1 1 78 78 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 5780 1 491 . 1 1 78 78 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5780 1 492 . 1 1 79 79 GLU H H 1 7.80 0.02 . 1 . . . . . . . . 5780 1 493 . 1 1 79 79 GLU HA H 1 3.97 0.02 . 1 . . . . . . . . 5780 1 494 . 1 1 79 79 GLU HB2 H 1 2.31 0.02 . 1 . . . . . . . . 5780 1 495 . 1 1 79 79 GLU HB3 H 1 2.19 0.02 . 1 . . . . . . . . 5780 1 496 . 1 1 79 79 GLU HG2 H 1 2.33 0.02 . 2 . . . . . . . . 5780 1 497 . 1 1 79 79 GLU HG3 H 1 2.60 0.02 . 2 . . . . . . . . 5780 1 498 . 1 1 80 80 LEU H H 1 9.01 0.02 . 1 . . . . . . . . 5780 1 499 . 1 1 80 80 LEU HA H 1 3.82 0.02 . 1 . . . . . . . . 5780 1 500 . 1 1 80 80 LEU HB2 H 1 0.73 0.02 . 1 . . . . . . . . 5780 1 501 . 1 1 80 80 LEU HB3 H 1 1.05 0.02 . 1 . . . . . . . . 5780 1 502 . 1 1 80 80 LEU HD11 H 1 0.021 0.02 . 1 . . . . . . . . 5780 1 503 . 1 1 80 80 LEU HD12 H 1 0.021 0.02 . 1 . . . . . . . . 5780 1 504 . 1 1 80 80 LEU HD13 H 1 0.021 0.02 . 1 . . . . . . . . 5780 1 505 . 1 1 80 80 LEU HD21 H 1 0.19 0.02 . 1 . . . . . . . . 5780 1 506 . 1 1 80 80 LEU HD22 H 1 0.19 0.02 . 1 . . . . . . . . 5780 1 507 . 1 1 80 80 LEU HD23 H 1 0.19 0.02 . 1 . . . . . . . . 5780 1 508 . 1 1 80 80 LEU HG H 1 0.85 0.02 . 1 . . . . . . . . 5780 1 509 . 1 1 81 81 THR H H 1 7.55 0.02 . 1 . . . . . . . . 5780 1 510 . 1 1 81 81 THR HA H 1 3.76 0.02 . 1 . . . . . . . . 5780 1 511 . 1 1 81 81 THR HB H 1 4.23 0.02 . 1 . . . . . . . . 5780 1 512 . 1 1 81 81 THR HG1 H 1 4.44 0.02 . 1 . . . . . . . . 5780 1 513 . 1 1 81 81 THR HG21 H 1 1.13 0.02 . 1 . . . . . . . . 5780 1 514 . 1 1 81 81 THR HG22 H 1 1.13 0.02 . 1 . . . . . . . . 5780 1 515 . 1 1 81 81 THR HG23 H 1 1.13 0.02 . 1 . . . . . . . . 5780 1 516 . 1 1 82 82 ALA H H 1 8.16 0.02 . 1 . . . . . . . . 5780 1 517 . 1 1 82 82 ALA HA H 1 3.90 0.02 . 1 . . . . . . . . 5780 1 518 . 1 1 82 82 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 519 . 1 1 82 82 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 520 . 1 1 82 82 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 521 . 1 1 83 83 ASN H H 1 8.42 0.02 . 1 . . . . . . . . 5780 1 522 . 1 1 83 83 ASN HA H 1 4.30 0.02 . 1 . . . . . . . . 5780 1 523 . 1 1 83 83 ASN HB2 H 1 2.84 0.02 . 2 . . . . . . . . 5780 1 524 . 1 1 83 83 ASN HB3 H 1 3.00 0.02 . 2 . . . . . . . . 5780 1 525 . 1 1 83 83 ASN HD21 H 1 7.15 0.02 . 1 . . . . . . . . 5780 1 526 . 1 1 83 83 ASN HD22 H 1 6.94 0.02 . 1 . . . . . . . . 5780 1 527 . 1 1 84 84 VAL H H 1 8.45 0.02 . 1 . . . . . . . . 5780 1 528 . 1 1 84 84 VAL HA H 1 3.45 0.02 . 1 . . . . . . . . 5780 1 529 . 1 1 84 84 VAL HB H 1 1.99 0.02 . 1 . . . . . . . . 5780 1 530 . 1 1 84 84 VAL HG11 H 1 0.49 0.02 . 1 . . . . . . . . 5780 1 531 . 1 1 84 84 VAL HG12 H 1 0.49 0.02 . 1 . . . . . . . . 5780 1 532 . 1 1 84 84 VAL HG13 H 1 0.49 0.02 . 1 . . . . . . . . 5780 1 533 . 1 1 84 84 VAL HG21 H 1 0.65 0.02 . 1 . . . . . . . . 5780 1 534 . 1 1 84 84 VAL HG22 H 1 0.65 0.02 . 1 . . . . . . . . 5780 1 535 . 1 1 84 84 VAL HG23 H 1 0.65 0.02 . 1 . . . . . . . . 5780 1 536 . 1 1 85 85 LEU H H 1 8.41 0.02 . 1 . . . . . . . . 5780 1 537 . 1 1 85 85 LEU HA H 1 4.24 0.02 . 1 . . . . . . . . 5780 1 538 . 1 1 85 85 LEU HB2 H 1 1.50 0.02 . 1 . . . . . . . . 5780 1 539 . 1 1 85 85 LEU HB3 H 1 2.01 0.02 . 1 . . . . . . . . 5780 1 540 . 1 1 85 85 LEU HD11 H 1 0.67 0.02 . 1 . . . . . . . . 5780 1 541 . 1 1 85 85 LEU HD12 H 1 0.67 0.02 . 1 . . . . . . . . 5780 1 542 . 1 1 85 85 LEU HD13 H 1 0.67 0.02 . 1 . . . . . . . . 5780 1 543 . 1 1 85 85 LEU HD21 H 1 1.00 0.02 . 1 . . . . . . . . 5780 1 544 . 1 1 85 85 LEU HD22 H 1 1.00 0.02 . 1 . . . . . . . . 5780 1 545 . 1 1 85 85 LEU HD23 H 1 1.00 0.02 . 1 . . . . . . . . 5780 1 546 . 1 1 85 85 LEU HG H 1 2.16 0.02 . 1 . . . . . . . . 5780 1 547 . 1 1 86 86 ARG H H 1 8.54 0.02 . 1 . . . . . . . . 5780 1 548 . 1 1 86 86 ARG HA H 1 3.60 0.02 . 1 . . . . . . . . 5780 1 549 . 1 1 86 86 ARG HB2 H 1 1.78 0.02 . 1 . . . . . . . . 5780 1 550 . 1 1 86 86 ARG HB3 H 1 1.93 0.02 . 1 . . . . . . . . 5780 1 551 . 1 1 86 86 ARG HG2 H 1 1.45 0.02 . 2 . . . . . . . . 5780 1 552 . 1 1 86 86 ARG HG3 H 1 1.53 0.02 . 2 . . . . . . . . 5780 1 553 . 1 1 86 86 ARG HD2 H 1 3.23 0.02 . 2 . . . . . . . . 5780 1 554 . 1 1 86 86 ARG HD3 H 1 3.29 0.02 . 2 . . . . . . . . 5780 1 555 . 1 1 86 86 ARG HE H 1 7.29 0.02 . 1 . . . . . . . . 5780 1 556 . 1 1 87 87 ASP H H 1 8.17 0.02 . 1 . . . . . . . . 5780 1 557 . 1 1 87 87 ASP HA H 1 4.47 0.02 . 1 . . . . . . . . 5780 1 558 . 1 1 87 87 ASP HB2 H 1 2.81 0.02 . 1 . . . . . . . . 5780 1 559 . 1 1 87 87 ASP HB3 H 1 2.99 0.02 . 1 . . . . . . . . 5780 1 560 . 1 1 88 88 MET H H 1 7.92 0.02 . 1 . . . . . . . . 5780 1 561 . 1 1 88 88 MET HA H 1 4.30 0.02 . 1 . . . . . . . . 5780 1 562 . 1 1 88 88 MET HB2 H 1 2.30 0.02 . 1 . . . . . . . . 5780 1 563 . 1 1 88 88 MET HB3 H 1 2.48 0.02 . 1 . . . . . . . . 5780 1 564 . 1 1 88 88 MET HG2 H 1 2.53 0.02 . 2 . . . . . . . . 5780 1 565 . 1 1 88 88 MET HG3 H 1 2.71 0.02 . 2 . . . . . . . . 5780 1 566 . 1 1 88 88 MET HE1 H 1 2.27 0.02 . 1 . . . . . . . . 5780 1 567 . 1 1 88 88 MET HE2 H 1 2.27 0.02 . 1 . . . . . . . . 5780 1 568 . 1 1 88 88 MET HE3 H 1 2.27 0.02 . 1 . . . . . . . . 5780 1 569 . 1 1 89 89 GLY H H 1 8.02 0.02 . 1 . . . . . . . . 5780 1 570 . 1 1 89 89 GLY HA2 H 1 3.91 0.02 . 1 . . . . . . . . 5780 1 571 . 1 1 89 89 GLY HA3 H 1 4.35 0.02 . 1 . . . . . . . . 5780 1 572 . 1 1 90 90 LEU H H 1 8.13 0.02 . 1 . . . . . . . . 5780 1 573 . 1 1 90 90 LEU HA H 1 4.87 0.02 . 1 . . . . . . . . 5780 1 574 . 1 1 90 90 LEU HB2 H 1 1.50 0.02 . 2 . . . . . . . . 5780 1 575 . 1 1 90 90 LEU HB3 H 1 1.78 0.02 . 2 . . . . . . . . 5780 1 576 . 1 1 90 90 LEU HD11 H 1 0.95 0.02 . 1 . . . . . . . . 5780 1 577 . 1 1 90 90 LEU HD12 H 1 0.95 0.02 . 1 . . . . . . . . 5780 1 578 . 1 1 90 90 LEU HD13 H 1 0.95 0.02 . 1 . . . . . . . . 5780 1 579 . 1 1 90 90 LEU HD21 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 580 . 1 1 90 90 LEU HD22 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 581 . 1 1 90 90 LEU HD23 H 1 0.88 0.02 . 1 . . . . . . . . 5780 1 582 . 1 1 90 90 LEU HG H 1 1.64 0.02 . 1 . . . . . . . . 5780 1 583 . 1 1 91 91 GLN H H 1 7.89 0.02 . 1 . . . . . . . . 5780 1 584 . 1 1 91 91 GLN HA H 1 3.78 0.02 . 1 . . . . . . . . 5780 1 585 . 1 1 91 91 GLN HB2 H 1 2.15 0.02 . 1 . . . . . . . . 5780 1 586 . 1 1 91 91 GLN HB3 H 1 2.15 0.02 . 1 . . . . . . . . 5780 1 587 . 1 1 91 91 GLN HG2 H 1 2.45 0.02 . 1 . . . . . . . . 5780 1 588 . 1 1 91 91 GLN HG3 H 1 2.45 0.02 . 1 . . . . . . . . 5780 1 589 . 1 1 91 91 GLN HE21 H 1 7.53 0.02 . 1 . . . . . . . . 5780 1 590 . 1 1 91 91 GLN HE22 H 1 6.86 0.02 . 1 . . . . . . . . 5780 1 591 . 1 1 92 92 GLU H H 1 8.81 0.02 . 1 . . . . . . . . 5780 1 592 . 1 1 92 92 GLU HA H 1 4.17 0.02 . 1 . . . . . . . . 5780 1 593 . 1 1 92 92 GLU HB2 H 1 2.15 0.02 . 1 . . . . . . . . 5780 1 594 . 1 1 92 92 GLU HB3 H 1 2.15 0.02 . 1 . . . . . . . . 5780 1 595 . 1 1 92 92 GLU HG2 H 1 2.41 0.02 . 2 . . . . . . . . 5780 1 596 . 1 1 92 92 GLU HG3 H 1 2.45 0.02 . 2 . . . . . . . . 5780 1 597 . 1 1 93 93 MET H H 1 8.11 0.02 . 1 . . . . . . . . 5780 1 598 . 1 1 93 93 MET HA H 1 4.10 0.02 . 1 . . . . . . . . 5780 1 599 . 1 1 93 93 MET HB2 H 1 2.00 0.02 . 1 . . . . . . . . 5780 1 600 . 1 1 93 93 MET HB3 H 1 2.13 0.02 . 1 . . . . . . . . 5780 1 601 . 1 1 93 93 MET HG2 H 1 2.47 0.02 . 2 . . . . . . . . 5780 1 602 . 1 1 93 93 MET HG3 H 1 2.66 0.02 . 2 . . . . . . . . 5780 1 603 . 1 1 93 93 MET HE1 H 1 2.10 0.02 . 1 . . . . . . . . 5780 1 604 . 1 1 93 93 MET HE2 H 1 2.10 0.02 . 1 . . . . . . . . 5780 1 605 . 1 1 93 93 MET HE3 H 1 2.10 0.02 . 1 . . . . . . . . 5780 1 606 . 1 1 94 94 ALA H H 1 8.11 0.02 . 1 . . . . . . . . 5780 1 607 . 1 1 94 94 ALA HA H 1 3.93 0.02 . 1 . . . . . . . . 5780 1 608 . 1 1 94 94 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 609 . 1 1 94 94 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 610 . 1 1 94 94 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 611 . 1 1 95 95 GLY H H 1 8.311 0.02 . 1 . . . . . . . . 5780 1 612 . 1 1 95 95 GLY HA2 H 1 3.86 0.02 . 1 . . . . . . . . 5780 1 613 . 1 1 95 95 GLY HA3 H 1 4.03 0.02 . 1 . . . . . . . . 5780 1 614 . 1 1 96 96 GLN H H 1 7.97 0.02 . 1 . . . . . . . . 5780 1 615 . 1 1 96 96 GLN HA H 1 4.15 0.02 . 1 . . . . . . . . 5780 1 616 . 1 1 96 96 GLN HB2 H 1 2.21 0.02 . 1 . . . . . . . . 5780 1 617 . 1 1 96 96 GLN HB3 H 1 2.11 0.02 . 1 . . . . . . . . 5780 1 618 . 1 1 96 96 GLN HG2 H 1 2.40 0.02 . 2 . . . . . . . . 5780 1 619 . 1 1 96 96 GLN HG3 H 1 2.50 0.02 . 2 . . . . . . . . 5780 1 620 . 1 1 96 96 GLN HE21 H 1 7.48 0.02 . 1 . . . . . . . . 5780 1 621 . 1 1 96 96 GLN HE22 H 1 6.78 0.02 . 1 . . . . . . . . 5780 1 622 . 1 1 97 97 LEU H H 1 7.71 0.02 . 1 . . . . . . . . 5780 1 623 . 1 1 97 97 LEU HA H 1 4.21 0.02 . 1 . . . . . . . . 5780 1 624 . 1 1 97 97 LEU HB2 H 1 1.61 0.02 . 1 . . . . . . . . 5780 1 625 . 1 1 97 97 LEU HB3 H 1 1.86 0.02 . 1 . . . . . . . . 5780 1 626 . 1 1 97 97 LEU HD11 H 1 0.82 0.02 . 1 . . . . . . . . 5780 1 627 . 1 1 97 97 LEU HD12 H 1 0.82 0.02 . 1 . . . . . . . . 5780 1 628 . 1 1 97 97 LEU HD13 H 1 0.82 0.02 . 1 . . . . . . . . 5780 1 629 . 1 1 97 97 LEU HD21 H 1 0.84 0.02 . 1 . . . . . . . . 5780 1 630 . 1 1 97 97 LEU HD22 H 1 0.84 0.02 . 1 . . . . . . . . 5780 1 631 . 1 1 97 97 LEU HD23 H 1 0.84 0.02 . 1 . . . . . . . . 5780 1 632 . 1 1 97 97 LEU HG H 1 1.55 0.02 . 1 . . . . . . . . 5780 1 633 . 1 1 98 98 GLN H H 1 8.31 0.02 . 1 . . . . . . . . 5780 1 634 . 1 1 98 98 GLN HA H 1 3.92 0.02 . 1 . . . . . . . . 5780 1 635 . 1 1 98 98 GLN HB2 H 1 2.10 0.02 . 1 . . . . . . . . 5780 1 636 . 1 1 98 98 GLN HB3 H 1 2.15 0.02 . 1 . . . . . . . . 5780 1 637 . 1 1 98 98 GLN HG2 H 1 2.28 0.02 . 2 . . . . . . . . 5780 1 638 . 1 1 98 98 GLN HG3 H 1 2.42 0.02 . 2 . . . . . . . . 5780 1 639 . 1 1 98 98 GLN HE21 H 1 7.41 0.02 . 1 . . . . . . . . 5780 1 640 . 1 1 98 98 GLN HE22 H 1 6.82 0.02 . 1 . . . . . . . . 5780 1 641 . 1 1 99 99 ALA H H 1 8.04 0.02 . 1 . . . . . . . . 5780 1 642 . 1 1 99 99 ALA HA H 1 4.16 0.02 . 1 . . . . . . . . 5780 1 643 . 1 1 99 99 ALA HB1 H 1 1.48 0.02 . 1 . . . . . . . . 5780 1 644 . 1 1 99 99 ALA HB2 H 1 1.48 0.02 . 1 . . . . . . . . 5780 1 645 . 1 1 99 99 ALA HB3 H 1 1.48 0.02 . 1 . . . . . . . . 5780 1 646 . 1 1 100 100 ALA H H 1 7.81 0.02 . 1 . . . . . . . . 5780 1 647 . 1 1 100 100 ALA HA H 1 4.27 0.02 . 1 . . . . . . . . 5780 1 648 . 1 1 100 100 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 649 . 1 1 100 100 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 650 . 1 1 100 100 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . 5780 1 651 . 1 1 101 101 THR H H 1 7.51 0.02 . 1 . . . . . . . . 5780 1 652 . 1 1 101 101 THR HA H 1 4.28 0.02 . 1 . . . . . . . . 5780 1 653 . 1 1 101 101 THR HB H 1 4.39 0.02 . 1 . . . . . . . . 5780 1 654 . 1 1 101 101 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 5780 1 655 . 1 1 101 101 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 5780 1 656 . 1 1 101 101 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 5780 1 657 . 1 1 102 102 HIS H H 1 7.70 0.02 . 1 . . . . . . . . 5780 1 658 . 1 1 102 102 HIS HA H 1 4.68 0.02 . 1 . . . . . . . . 5780 1 659 . 1 1 102 102 HIS HB2 H 1 3.36 0.02 . 1 . . . . . . . . 5780 1 660 . 1 1 102 102 HIS HB3 H 1 3.28 0.02 . 1 . . . . . . . . 5780 1 661 . 1 1 102 102 HIS HD2 H 1 7.36 0.02 . 1 . . . . . . . . 5780 1 662 . 1 1 103 103 GLN H H 1 8.13 0.02 . 1 . . . . . . . . 5780 1 663 . 1 1 103 103 GLN HA H 1 4.20 0.02 . 1 . . . . . . . . 5780 1 664 . 1 1 103 103 GLN HB2 H 1 2.16 0.02 . 1 . . . . . . . . 5780 1 665 . 1 1 103 103 GLN HB3 H 1 1.95 0.02 . 1 . . . . . . . . 5780 1 666 . 1 1 103 103 GLN HG2 H 1 2.36 0.02 . 1 . . . . . . . . 5780 1 667 . 1 1 103 103 GLN HG3 H 1 2.36 0.02 . 1 . . . . . . . . 5780 1 668 . 1 1 103 103 GLN HE21 H 1 7.52 0.02 . 1 . . . . . . . . 5780 1 669 . 1 1 103 103 GLN HE22 H 1 6.77 0.02 . 1 . . . . . . . . 5780 1 stop_ save_