data_5467 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5467 _Entry.Title ; 1H,15N and 13C resonance assignments of the SH3-like domain of the human ADAP protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-19 _Entry.Accession_date 2002-07-22 _Entry.Last_release_date 2004-10-13 _Entry.Original_release_date 2004-10-13 _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 Prateek Gupta . . . 5467 2 Grant Langdon . M. . 5467 3 Michael Kofler . M. . 5467 4 Stefanie Schmidt . . . 5467 5 Katja Heuer . J. . 5467 6 Katharina Thiemke . . . 5467 7 Christian Freund . . . 5467 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5467 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 345 5467 '15N chemical shifts' 87 5467 '1H chemical shifts' 560 5467 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 . . 2004-10-13 2002-07-19 original author . 5467 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1RI9 'BMRB Entry Tracking System' 5467 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5467 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15062083 _Citation.Full_citation . _Citation.Title 'Structure of a helically extended SH3 domain of the T cell adapter protein ADAP' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Structure (Cambridge, MA, U. S.)' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 4 _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 603 _Citation.Page_last 610 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Katja Heuer . J. . 5467 1 2 Michael Kofler . M. . 5467 1 3 Grant Langdon . M. . 5467 1 4 Katharina Thiemke . . . 5467 1 5 Christian Freund . . . 5467 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ADAP 5467 1 SH3 5467 1 'T cell' 5467 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ADAP_adapter_domain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ADAP_adapter_domain _Assembly.Entry_ID 5467 _Assembly.ID 1 _Assembly.Name ADAP _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5467 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 'SH3 like domain of ADAP protein' 1 $ADAP-SH3-like . . . native . . . . . 5467 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 . Swiss-Prot O15117 . . . . . . 5467 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ADAP system 5467 1 ADAP/Fyb/Slap abbreviation 5467 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Acts as an adapter protein of the FYN kinase and the SH2-domain-containing leucocyte protein-76 (SLP76). ADAP is involved in the signalling cascades leading to the production of interleukin 2. Regulates integrin activity. ; 5467 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ADAP-SH3-like _Entity.Sf_category entity _Entity.Sf_framecode ADAP-SH3-like _Entity.Entry_ID 5467 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SH3 like domain of ADAP-binding protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGKKLKKQE KEEKDFRKKFKYDGEIRVLY STKVTTSITSKKWGTRDLQV KPGESLEVIQTTDDTKVLCR NEEGKYGYVLRSYLADNDGE IY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11873.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The most conserved residues of the SH3 domain family are substituted in the ADAP-SH3 like domain. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1RI9 . "Structure Of A Helically Extended Sh3 Domain Of The T Cell Adapter Protein Adap" . . . . . 100.00 102 100.00 100.00 8.80e-67 . . . . 5467 1 2 no DBJ BAF83092 . "unnamed protein product [Homo sapiens]" . . . . . 87.25 829 98.88 98.88 1.18e-52 . . . . 5467 1 3 no DBJ BAG59594 . "unnamed protein product [Homo sapiens]" . . . . . 87.25 839 100.00 100.00 2.94e-53 . . . . 5467 1 4 no GB AAB62226 . "FYN binding protein [Homo sapiens]" . . . . . 87.25 783 100.00 100.00 1.81e-53 . . . . 5467 1 5 no GB AAC51300 . "SLP-76 associated protein [Homo sapiens]" . . . . . 87.25 783 100.00 100.00 1.92e-53 . . . . 5467 1 6 no GB AAF62400 . "EVH1 domain binding protein [Homo sapiens]" . . . . . 87.25 829 100.00 100.00 3.03e-53 . . . . 5467 1 7 no GB AAI17450 . "FYN binding protein (FYB-120/130) [Homo sapiens]" . . . . . 87.25 829 100.00 100.00 3.03e-53 . . . . 5467 1 8 no GB AAI43646 . "FYN binding protein (FYB-120/130) [Homo sapiens]" . . . . . 87.25 829 100.00 100.00 3.03e-53 . . . . 5467 1 9 no REF NP_001230022 . "FYN-binding protein isoform 3 [Homo sapiens]" . . . . . 87.25 839 100.00 100.00 2.94e-53 . . . . 5467 1 10 no REF NP_001456 . "FYN-binding protein isoform 1 [Homo sapiens]" . . . . . 87.25 829 100.00 100.00 3.12e-53 . . . . 5467 1 11 no REF NP_955367 . "FYN-binding protein isoform 2 [Homo sapiens]" . . . . . 87.25 783 100.00 100.00 1.84e-53 . . . . 5467 1 12 no REF XP_003274413 . "PREDICTED: FYN-binding protein isoform 1 [Nomascus leucogenys]" . . . . . 87.25 829 97.75 97.75 6.69e-52 . . . . 5467 1 13 no REF XP_003274414 . "PREDICTED: FYN-binding protein isoform 2 [Nomascus leucogenys]" . . . . . 87.25 783 97.75 97.75 3.29e-52 . . . . 5467 1 14 no SP O15117 . "RecName: Full=FYN-binding protein; AltName: Full=Adhesion and degranulation promoting adaptor protein; Short=ADAP; AltName: Ful" . . . . . 87.25 783 100.00 100.00 1.84e-53 . . . . 5467 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADAP-SH3-like abbreviation 5467 1 'SH3 like domain of ADAP-binding protein' common 5467 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 . 5467 1 2 -11 GLY . 5467 1 3 -10 SER . 5467 1 4 -9 SER . 5467 1 5 -8 HIS . 5467 1 6 -7 HIS . 5467 1 7 -6 HIS . 5467 1 8 -5 HIS . 5467 1 9 -4 HIS . 5467 1 10 -3 HIS . 5467 1 11 -2 SER . 5467 1 12 -1 SER . 5467 1 13 0 GLY . 5467 1 14 1 LYS . 5467 1 15 2 LYS . 5467 1 16 3 LEU . 5467 1 17 4 LYS . 5467 1 18 5 LYS . 5467 1 19 6 GLN . 5467 1 20 7 GLU . 5467 1 21 8 LYS . 5467 1 22 9 GLU . 5467 1 23 10 GLU . 5467 1 24 11 LYS . 5467 1 25 12 ASP . 5467 1 26 13 PHE . 5467 1 27 14 ARG . 5467 1 28 15 LYS . 5467 1 29 16 LYS . 5467 1 30 17 PHE . 5467 1 31 18 LYS . 5467 1 32 19 TYR . 5467 1 33 20 ASP . 5467 1 34 21 GLY . 5467 1 35 22 GLU . 5467 1 36 23 ILE . 5467 1 37 24 ARG . 5467 1 38 25 VAL . 5467 1 39 26 LEU . 5467 1 40 27 TYR . 5467 1 41 28 SER . 5467 1 42 29 THR . 5467 1 43 30 LYS . 5467 1 44 31 VAL . 5467 1 45 32 THR . 5467 1 46 33 THR . 5467 1 47 34 SER . 5467 1 48 35 ILE . 5467 1 49 36 THR . 5467 1 50 37 SER . 5467 1 51 38 LYS . 5467 1 52 39 LYS . 5467 1 53 40 TRP . 5467 1 54 41 GLY . 5467 1 55 42 THR . 5467 1 56 43 ARG . 5467 1 57 44 ASP . 5467 1 58 45 LEU . 5467 1 59 46 GLN . 5467 1 60 47 VAL . 5467 1 61 48 LYS . 5467 1 62 49 PRO . 5467 1 63 50 GLY . 5467 1 64 51 GLU . 5467 1 65 52 SER . 5467 1 66 53 LEU . 5467 1 67 54 GLU . 5467 1 68 55 VAL . 5467 1 69 56 ILE . 5467 1 70 57 GLN . 5467 1 71 58 THR . 5467 1 72 59 THR . 5467 1 73 60 ASP . 5467 1 74 61 ASP . 5467 1 75 62 THR . 5467 1 76 63 LYS . 5467 1 77 64 VAL . 5467 1 78 65 LEU . 5467 1 79 66 CYS . 5467 1 80 67 ARG . 5467 1 81 68 ASN . 5467 1 82 69 GLU . 5467 1 83 70 GLU . 5467 1 84 71 GLY . 5467 1 85 72 LYS . 5467 1 86 73 TYR . 5467 1 87 74 GLY . 5467 1 88 75 TYR . 5467 1 89 76 VAL . 5467 1 90 77 LEU . 5467 1 91 78 ARG . 5467 1 92 79 SER . 5467 1 93 80 TYR . 5467 1 94 81 LEU . 5467 1 95 82 ALA . 5467 1 96 83 ASP . 5467 1 97 84 ASN . 5467 1 98 85 ASP . 5467 1 99 86 GLY . 5467 1 100 87 GLU . 5467 1 101 88 ILE . 5467 1 102 89 TYR . 5467 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 5467 1 . GLY 2 2 5467 1 . SER 3 3 5467 1 . SER 4 4 5467 1 . HIS 5 5 5467 1 . HIS 6 6 5467 1 . HIS 7 7 5467 1 . HIS 8 8 5467 1 . HIS 9 9 5467 1 . HIS 10 10 5467 1 . SER 11 11 5467 1 . SER 12 12 5467 1 . GLY 13 13 5467 1 . LYS 14 14 5467 1 . LYS 15 15 5467 1 . LEU 16 16 5467 1 . LYS 17 17 5467 1 . LYS 18 18 5467 1 . GLN 19 19 5467 1 . GLU 20 20 5467 1 . LYS 21 21 5467 1 . GLU 22 22 5467 1 . GLU 23 23 5467 1 . LYS 24 24 5467 1 . ASP 25 25 5467 1 . PHE 26 26 5467 1 . ARG 27 27 5467 1 . LYS 28 28 5467 1 . LYS 29 29 5467 1 . PHE 30 30 5467 1 . LYS 31 31 5467 1 . TYR 32 32 5467 1 . ASP 33 33 5467 1 . GLY 34 34 5467 1 . GLU 35 35 5467 1 . ILE 36 36 5467 1 . ARG 37 37 5467 1 . VAL 38 38 5467 1 . LEU 39 39 5467 1 . TYR 40 40 5467 1 . SER 41 41 5467 1 . THR 42 42 5467 1 . LYS 43 43 5467 1 . VAL 44 44 5467 1 . THR 45 45 5467 1 . THR 46 46 5467 1 . SER 47 47 5467 1 . ILE 48 48 5467 1 . THR 49 49 5467 1 . SER 50 50 5467 1 . LYS 51 51 5467 1 . LYS 52 52 5467 1 . TRP 53 53 5467 1 . GLY 54 54 5467 1 . THR 55 55 5467 1 . ARG 56 56 5467 1 . ASP 57 57 5467 1 . LEU 58 58 5467 1 . GLN 59 59 5467 1 . VAL 60 60 5467 1 . LYS 61 61 5467 1 . PRO 62 62 5467 1 . GLY 63 63 5467 1 . GLU 64 64 5467 1 . SER 65 65 5467 1 . LEU 66 66 5467 1 . GLU 67 67 5467 1 . VAL 68 68 5467 1 . ILE 69 69 5467 1 . GLN 70 70 5467 1 . THR 71 71 5467 1 . THR 72 72 5467 1 . ASP 73 73 5467 1 . ASP 74 74 5467 1 . THR 75 75 5467 1 . LYS 76 76 5467 1 . VAL 77 77 5467 1 . LEU 78 78 5467 1 . CYS 79 79 5467 1 . ARG 80 80 5467 1 . ASN 81 81 5467 1 . GLU 82 82 5467 1 . GLU 83 83 5467 1 . GLY 84 84 5467 1 . LYS 85 85 5467 1 . TYR 86 86 5467 1 . GLY 87 87 5467 1 . TYR 88 88 5467 1 . VAL 89 89 5467 1 . LEU 90 90 5467 1 . ARG 91 91 5467 1 . SER 92 92 5467 1 . TYR 93 93 5467 1 . LEU 94 94 5467 1 . ALA 95 95 5467 1 . ASP 96 96 5467 1 . ASN 97 97 5467 1 . ASP 98 98 5467 1 . GLY 99 99 5467 1 . GLU 100 100 5467 1 . ILE 101 101 5467 1 . TYR 102 102 5467 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 5467 _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 $ADAP-SH3-like . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5467 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 5467 _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 $ADAP-SH3-like . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . pTFT74 . . . . . . 5467 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5467 _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 'SH3 like domain of ADAP-binding protein' '[U-95% 13C; U-90% 15N]' . . 1 $ADAP-SH3-like . . . 0.5 1.8 mM . . . . 5467 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 5467 _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' 0.05 0.005 M 5467 1 pH 6.3 0.02 n/a 5467 1 temperature 300 0.2 K 5467 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 5467 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.106 _Software.Details ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'semi automated peak assignments' 5467 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5467 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details ; Ch. Bartels, T.-H. Xia, M. Billeter, P. Guntert and K. Wuthrich (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomolecular NMR 5, 1-10 ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 5467 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5467 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5467 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 5467 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 5467 _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 '1H-15N HSQC' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 2 CBCACONH . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 3 CBCANH . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 4 HBHACONH . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 5 HNCO . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 6 '1H-15N NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 7 '1H-15N TOCSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 8 '1H-13C TOCSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 9 '1H-13C NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 10 '1H-1H TOCSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 1 11 '1H-1H NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5467 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 5467 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 5467 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCACONH _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 5467 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 5467 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HBHACONH _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5467 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCO _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5467 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5467 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-15N 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5467 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-13C 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5467 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H-13C 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5467 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1H-1H 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5467 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '1H-1H 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 5467 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5467 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5467 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5467 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 5467 _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 . 5467 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 12 12 SER CA C 13 56.34 0.04 . 1 . . . . -1 . . . 5467 1 2 . 1 1 12 12 SER CB C 13 61.55 0.04 . 1 . . . . -1 . . . 5467 1 3 . 1 1 12 12 SER C C 13 175.33 0.04 . 1 . . . . -1 . . . 5467 1 4 . 1 1 13 13 GLY N N 15 110.91 0.03 . 1 . . . . 0 . . . 5467 1 5 . 1 1 13 13 GLY H H 1 8.501 0.02 . 1 . . . . 0 . . . 5467 1 6 . 1 1 13 13 GLY CA C 13 43.15 0.04 . 1 . . . . 0 . . . 5467 1 7 . 1 1 13 13 GLY C C 13 174.53 0.04 . 1 . . . . 0 . . . 5467 1 8 . 1 1 14 14 LYS N N 15 121.15 0.03 . 1 . . . . 1 . . . 5467 1 9 . 1 1 14 14 LYS H H 1 8.146 0.02 . 1 . . . . 1 . . . 5467 1 10 . 1 1 14 14 LYS CA C 13 54.44 0.04 . 1 . . . . 1 . . . 5467 1 11 . 1 1 14 14 LYS CB C 13 30.59 0.04 . 1 . . . . 1 . . . 5467 1 12 . 1 1 19 19 GLN HE22 H 1 113.695 0.02 . 2 . . . . 6 . . . 5467 1 13 . 1 1 19 19 GLN C C 13 7.24 0.04 . 1 . . . . 6 . . . 5467 1 14 . 1 1 21 21 LYS N N 15 120.27 0.03 . 1 . . . . 8 . . . 5467 1 15 . 1 1 21 21 LYS H H 1 8.358 0.02 . 1 . . . . 8 . . . 5467 1 16 . 1 1 21 21 LYS HA H 1 4.259 0.02 . 1 . . . . 8 . . . 5467 1 17 . 1 1 21 21 LYS HB2 H 1 2.136 0.02 . 1 . . . . 8 . . . 5467 1 18 . 1 1 21 21 LYS HB3 H 1 2.136 0.02 . 1 . . . . 8 . . . 5467 1 19 . 1 1 22 22 GLU N N 15 121.43 0.03 . 1 . . . . 9 . . . 5467 1 20 . 1 1 22 22 GLU H H 1 8.335 0.02 . 1 . . . . 9 . . . 5467 1 21 . 1 1 22 22 GLU CA C 13 58.56 0.04 . 1 . . . . 9 . . . 5467 1 22 . 1 1 22 22 GLU HA H 1 4.193 0.02 . 1 . . . . 9 . . . 5467 1 23 . 1 1 22 22 GLU CB C 13 29.44 0.04 . 1 . . . . 9 . . . 5467 1 24 . 1 1 22 22 GLU HB2 H 1 2.233 0.02 . 2 . . . . 9 . . . 5467 1 25 . 1 1 22 22 GLU HB3 H 1 2.106 0.02 . 2 . . . . 9 . . . 5467 1 26 . 1 1 22 22 GLU CG C 13 36.19 0.04 . 1 . . . . 9 . . . 5467 1 27 . 1 1 22 22 GLU HG2 H 1 2.402 0.02 . 1 . . . . 9 . . . 5467 1 28 . 1 1 22 22 GLU HG3 H 1 2.402 0.02 . 1 . . . . 9 . . . 5467 1 29 . 1 1 22 22 GLU C C 13 179.77 0.04 . 1 . . . . 9 . . . 5467 1 30 . 1 1 23 23 GLU N N 15 121.05 0.03 . 1 . . . . 10 . . . 5467 1 31 . 1 1 23 23 GLU H H 1 8.237 0.02 . 1 . . . . 10 . . . 5467 1 32 . 1 1 23 23 GLU CA C 13 59.44 0.04 . 1 . . . . 10 . . . 5467 1 33 . 1 1 23 23 GLU HA H 1 4.046 0.02 . 1 . . . . 10 . . . 5467 1 34 . 1 1 23 23 GLU CB C 13 29.15 0.04 . 1 . . . . 10 . . . 5467 1 35 . 1 1 23 23 GLU HB2 H 1 2.262 0.02 . 2 . . . . 10 . . . 5467 1 36 . 1 1 23 23 GLU HB3 H 1 2.127 0.02 . 2 . . . . 10 . . . 5467 1 37 . 1 1 23 23 GLU CG C 13 37.38 0.04 . 1 . . . . 10 . . . 5467 1 38 . 1 1 23 23 GLU HG2 H 1 2.354 0.02 . 2 . . . . 10 . . . 5467 1 39 . 1 1 23 23 GLU HG3 H 1 2.189 0.02 . 2 . . . . 10 . . . 5467 1 40 . 1 1 24 24 LYS N N 15 120.27 0.03 . 1 . . . . 11 . . . 5467 1 41 . 1 1 24 24 LYS H H 1 8.128 0.02 . 1 . . . . 11 . . . 5467 1 42 . 1 1 24 24 LYS CA C 13 60.03 0.04 . 1 . . . . 11 . . . 5467 1 43 . 1 1 24 24 LYS HA H 1 3.966 0.02 . 1 . . . . 11 . . . 5467 1 44 . 1 1 24 24 LYS CB C 13 32.09 0.04 . 1 . . . . 11 . . . 5467 1 45 . 1 1 24 24 LYS HB2 H 1 1.935 0.02 . 1 . . . . 11 . . . 5467 1 46 . 1 1 24 24 LYS HB3 H 1 1.935 0.02 . 1 . . . . 11 . . . 5467 1 47 . 1 1 24 24 LYS CG C 13 25.33 0.04 . 1 . . . . 11 . . . 5467 1 48 . 1 1 24 24 LYS HG2 H 1 1.461 0.02 . 1 . . . . 11 . . . 5467 1 49 . 1 1 24 24 LYS HG3 H 1 1.461 0.02 . 1 . . . . 11 . . . 5467 1 50 . 1 1 24 24 LYS CD C 13 29.44 0.04 . 1 . . . . 11 . . . 5467 1 51 . 1 1 24 24 LYS HD2 H 1 1.676 0.02 . 1 . . . . 11 . . . 5467 1 52 . 1 1 24 24 LYS HD3 H 1 1.676 0.02 . 1 . . . . 11 . . . 5467 1 53 . 1 1 24 24 LYS CE C 13 41.90 0.04 . 1 . . . . 11 . . . 5467 1 54 . 1 1 24 24 LYS HE2 H 1 2.973 0.02 . 1 . . . . 11 . . . 5467 1 55 . 1 1 24 24 LYS HE3 H 1 2.973 0.02 . 1 . . . . 11 . . . 5467 1 56 . 1 1 25 25 ASP N N 15 119.89 0.03 . 1 . . . . 12 . . . 5467 1 57 . 1 1 25 25 ASP H H 1 8.341 0.02 . 1 . . . . 12 . . . 5467 1 58 . 1 1 25 25 ASP CA C 13 57.09 0.04 . 1 . . . . 12 . . . 5467 1 59 . 1 1 25 25 ASP HA H 1 4.423 0.02 . 1 . . . . 12 . . . 5467 1 60 . 1 1 25 25 ASP CB C 13 40.33 0.04 . 1 . . . . 12 . . . 5467 1 61 . 1 1 25 25 ASP HB2 H 1 2.786 0.02 . 2 . . . . 12 . . . 5467 1 62 . 1 1 25 25 ASP HB3 H 1 2.726 0.02 . 2 . . . . 12 . . . 5467 1 63 . 1 1 25 25 ASP C C 13 178.47 0.04 . 1 . . . . 12 . . . 5467 1 64 . 1 1 26 26 PHE N N 15 122.21 0.03 . 1 . . . . 13 . . . 5467 1 65 . 1 1 26 26 PHE H H 1 8.016 0.02 . 1 . . . . 13 . . . 5467 1 66 . 1 1 26 26 PHE CA C 13 60.03 0.04 . 1 . . . . 13 . . . 5467 1 67 . 1 1 26 26 PHE HA H 1 4.429 0.02 . 1 . . . . 13 . . . 5467 1 68 . 1 1 26 26 PHE CB C 13 38.56 0.04 . 1 . . . . 13 . . . 5467 1 69 . 1 1 26 26 PHE HB2 H 1 2.997 0.02 . 2 . . . . 13 . . . 5467 1 70 . 1 1 26 26 PHE HB3 H 1 2.885 0.02 . 2 . . . . 13 . . . 5467 1 71 . 1 1 26 26 PHE HD1 H 1 6.474 0.02 . 1 . . . . 13 . . . 5467 1 72 . 1 1 26 26 PHE HD2 H 1 6.474 0.02 . 1 . . . . 13 . . . 5467 1 73 . 1 1 26 26 PHE HE1 H 1 5.965 0.02 . 1 . . . . 13 . . . 5467 1 74 . 1 1 26 26 PHE HE2 H 1 5.965 0.02 . 1 . . . . 13 . . . 5467 1 75 . 1 1 26 26 PHE CD1 C 13 131.78 0.04 . 1 . . . . 13 . . . 5467 1 76 . 1 1 26 26 PHE CE1 C 13 129.13 0.04 . 1 . . . . 13 . . . 5467 1 77 . 1 1 26 26 PHE CZ C 13 127.67 0.04 . 1 . . . . 13 . . . 5467 1 78 . 1 1 26 26 PHE HZ H 1 5.757 0.02 . 1 . . . . 13 . . . 5467 1 79 . 1 1 27 27 ARG N N 15 118.34 0.03 . 1 . . . . 14 . . . 5467 1 80 . 1 1 27 27 ARG H H 1 8.393 0.02 . 1 . . . . 14 . . . 5467 1 81 . 1 1 27 27 ARG CA C 13 60.32 0.04 . 1 . . . . 14 . . . 5467 1 82 . 1 1 27 27 ARG HA H 1 3.340 0.02 . 1 . . . . 14 . . . 5467 1 83 . 1 1 27 27 ARG CB C 13 29.74 0.04 . 1 . . . . 14 . . . 5467 1 84 . 1 1 27 27 ARG HB2 H 1 1.740 0.02 . 1 . . . . 14 . . . 5467 1 85 . 1 1 27 27 ARG HB3 H 1 1.740 0.02 . 1 . . . . 14 . . . 5467 1 86 . 1 1 27 27 ARG C C 13 179.70 0.04 . 1 . . . . 14 . . . 5467 1 87 . 1 1 28 28 LYS N N 15 116.98 0.03 . 1 . . . . 15 . . . 5467 1 88 . 1 1 28 28 LYS H H 1 7.567 0.02 . 1 . . . . 15 . . . 5467 1 89 . 1 1 28 28 LYS CA C 13 58.85 0.04 . 1 . . . . 15 . . . 5467 1 90 . 1 1 28 28 LYS HA H 1 4.038 0.02 . 1 . . . . 15 . . . 5467 1 91 . 1 1 28 28 LYS CB C 13 32.38 0.04 . 1 . . . . 15 . . . 5467 1 92 . 1 1 28 28 LYS HB2 H 1 1.878 0.02 . 1 . . . . 15 . . . 5467 1 93 . 1 1 28 28 LYS HB3 H 1 1.878 0.02 . 1 . . . . 15 . . . 5467 1 94 . 1 1 28 28 LYS CG C 13 24.74 0.04 . 1 . . . . 15 . . . 5467 1 95 . 1 1 28 28 LYS HG2 H 1 1.479 0.02 . 1 . . . . 15 . . . 5467 1 96 . 1 1 28 28 LYS HG3 H 1 1.479 0.02 . 1 . . . . 15 . . . 5467 1 97 . 1 1 28 28 LYS CD C 13 29.15 0.04 . 1 . . . . 15 . . . 5467 1 98 . 1 1 28 28 LYS HD2 H 1 1.662 0.02 . 1 . . . . 15 . . . 5467 1 99 . 1 1 28 28 LYS HD3 H 1 1.662 0.02 . 1 . . . . 15 . . . 5467 1 100 . 1 1 28 28 LYS CE C 13 42.09 0.04 . 1 . . . . 15 . . . 5467 1 101 . 1 1 28 28 LYS HE2 H 1 2.965 0.02 . 1 . . . . 15 . . . 5467 1 102 . 1 1 28 28 LYS HE3 H 1 2.965 0.02 . 1 . . . . 15 . . . 5467 1 103 . 1 1 29 29 LYS N N 15 120.08 0.03 . 1 . . . . 16 . . . 5467 1 104 . 1 1 29 29 LYS H H 1 8.118 0.02 . 1 . . . . 16 . . . 5467 1 105 . 1 1 29 29 LYS CA C 13 59.15 0.04 . 1 . . . . 16 . . . 5467 1 106 . 1 1 29 29 LYS HA H 1 3.844 0.02 . 1 . . . . 16 . . . 5467 1 107 . 1 1 29 29 LYS CB C 13 33.27 0.04 . 1 . . . . 16 . . . 5467 1 108 . 1 1 29 29 LYS HB2 H 1 1.779 0.02 . 2 . . . . 16 . . . 5467 1 109 . 1 1 29 29 LYS HB3 H 1 1.533 0.02 . 2 . . . . 16 . . . 5467 1 110 . 1 1 29 29 LYS C C 13 177.73 0.04 . 1 . . . . 16 . . . 5467 1 111 . 1 1 30 30 PHE N N 15 113.69 0.03 . 1 . . . . 17 . . . 5467 1 112 . 1 1 30 30 PHE H H 1 8.151 0.02 . 1 . . . . 17 . . . 5467 1 113 . 1 1 30 30 PHE CA C 13 58.26 0.04 . 1 . . . . 17 . . . 5467 1 114 . 1 1 30 30 PHE HA H 1 4.252 0.02 . 1 . . . . 17 . . . 5467 1 115 . 1 1 30 30 PHE CB C 13 38.27 0.04 . 1 . . . . 17 . . . 5467 1 116 . 1 1 30 30 PHE HB2 H 1 2.928 0.02 . 2 . . . . 17 . . . 5467 1 117 . 1 1 30 30 PHE HB3 H 1 2.092 0.02 . 2 . . . . 17 . . . 5467 1 118 . 1 1 30 30 PHE HD1 H 1 7.260 0.02 . 1 . . . . 17 . . . 5467 1 119 . 1 1 30 30 PHE HD2 H 1 7.260 0.02 . 1 . . . . 17 . . . 5467 1 120 . 1 1 30 30 PHE HE1 H 1 7.307 0.02 . 1 . . . . 17 . . . 5467 1 121 . 1 1 30 30 PHE HE2 H 1 7.307 0.02 . 1 . . . . 17 . . . 5467 1 122 . 1 1 30 30 PHE CD1 C 13 132.66 0.04 . 1 . . . . 17 . . . 5467 1 123 . 1 1 30 30 PHE CE1 C 13 129.72 0.04 . 1 . . . . 17 . . . 5467 1 124 . 1 1 30 30 PHE CZ C 13 130.90 0.04 . 1 . . . . 17 . . . 5467 1 125 . 1 1 30 30 PHE HZ H 1 7.031 0.02 . 1 . . . . 17 . . . 5467 1 126 . 1 1 30 30 PHE C C 13 174.35 0.04 . 1 . . . . 17 . . . 5467 1 127 . 1 1 31 31 LYS N N 15 121.05 0.03 . 1 . . . . 18 . . . 5467 1 128 . 1 1 31 31 LYS H H 1 7.522 0.02 . 1 . . . . 18 . . . 5467 1 129 . 1 1 31 31 LYS CA C 13 56.79 0.04 . 1 . . . . 18 . . . 5467 1 130 . 1 1 31 31 LYS HA H 1 3.853 0.02 . 1 . . . . 18 . . . 5467 1 131 . 1 1 31 31 LYS CB C 13 29.44 0.04 . 1 . . . . 18 . . . 5467 1 132 . 1 1 31 31 LYS HB2 H 1 1.838 0.02 . 1 . . . . 18 . . . 5467 1 133 . 1 1 31 31 LYS HB3 H 1 1.838 0.02 . 1 . . . . 18 . . . 5467 1 134 . 1 1 31 31 LYS CG C 13 24.74 0.04 . 1 . . . . 18 . . . 5467 1 135 . 1 1 31 31 LYS HG2 H 1 1.309 0.02 . 1 . . . . 18 . . . 5467 1 136 . 1 1 31 31 LYS HG3 H 1 1.309 0.02 . 1 . . . . 18 . . . 5467 1 137 . 1 1 31 31 LYS CD C 13 29.15 0.04 . 1 . . . . 18 . . . 5467 1 138 . 1 1 31 31 LYS HD2 H 1 1.638 0.02 . 1 . . . . 18 . . . 5467 1 139 . 1 1 31 31 LYS HD3 H 1 1.638 0.02 . 1 . . . . 18 . . . 5467 1 140 . 1 1 31 31 LYS CE C 13 42.09 0.04 . 1 . . . . 18 . . . 5467 1 141 . 1 1 31 31 LYS HE2 H 1 2.958 0.02 . 1 . . . . 18 . . . 5467 1 142 . 1 1 31 31 LYS HE3 H 1 2.958 0.02 . 1 . . . . 18 . . . 5467 1 143 . 1 1 32 32 TYR N N 15 121.05 0.03 . 1 . . . . 19 . . . 5467 1 144 . 1 1 32 32 TYR H H 1 7.729 0.02 . 1 . . . . 19 . . . 5467 1 145 . 1 1 32 32 TYR CA C 13 57.97 0.04 . 1 . . . . 19 . . . 5467 1 146 . 1 1 32 32 TYR HA H 1 4.282 0.02 . 1 . . . . 19 . . . 5467 1 147 . 1 1 32 32 TYR CB C 13 40.91 0.04 . 1 . . . . 19 . . . 5467 1 148 . 1 1 32 32 TYR HB2 H 1 2.444 0.02 . 2 . . . . 19 . . . 5467 1 149 . 1 1 32 32 TYR HB3 H 1 2.033 0.02 . 2 . . . . 19 . . . 5467 1 150 . 1 1 32 32 TYR HD1 H 1 6.796 0.02 . 1 . . . . 19 . . . 5467 1 151 . 1 1 32 32 TYR HD2 H 1 6.796 0.02 . 1 . . . . 19 . . . 5467 1 152 . 1 1 32 32 TYR HE1 H 1 6.542 0.02 . 1 . . . . 19 . . . 5467 1 153 . 1 1 32 32 TYR HE2 H 1 6.542 0.02 . 1 . . . . 19 . . . 5467 1 154 . 1 1 32 32 TYR CD1 C 13 132.66 0.04 . 1 . . . . 19 . . . 5467 1 155 . 1 1 32 32 TYR CE1 C 13 117.96 0.04 . 1 . . . . 19 . . . 5467 1 156 . 1 1 32 32 TYR C C 13 174.61 0.04 . 1 . . . . 19 . . . 5467 1 157 . 1 1 33 33 ASP N N 15 127.63 0.03 . 1 . . . . 20 . . . 5467 1 158 . 1 1 33 33 ASP H H 1 8.121 0.02 . 1 . . . . 20 . . . 5467 1 159 . 1 1 33 33 ASP CA C 13 53.56 0.04 . 1 . . . . 20 . . . 5467 1 160 . 1 1 33 33 ASP HA H 1 4.773 0.02 . 1 . . . . 20 . . . 5467 1 161 . 1 1 33 33 ASP CB C 13 42.97 0.04 . 1 . . . . 20 . . . 5467 1 162 . 1 1 33 33 ASP HB2 H 1 2.524 0.02 . 2 . . . . 20 . . . 5467 1 163 . 1 1 33 33 ASP HB3 H 1 2.385 0.02 . 2 . . . . 20 . . . 5467 1 164 . 1 1 33 33 ASP C C 13 175.91 0.04 . 1 . . . . 20 . . . 5467 1 165 . 1 1 34 34 GLY N N 15 108.28 0.03 . 1 . . . . 21 . . . 5467 1 166 . 1 1 34 34 GLY H H 1 7.674 0.02 . 1 . . . . 21 . . . 5467 1 167 . 1 1 34 34 GLY CA C 13 43.85 0.04 . 1 . . . . 21 . . . 5467 1 168 . 1 1 34 34 GLY HA2 H 1 3.997 0.02 . 2 . . . . 21 . . . 5467 1 169 . 1 1 34 34 GLY HA3 H 1 3.893 0.02 . 2 . . . . 21 . . . 5467 1 170 . 1 1 34 34 GLY C C 13 174.32 0.04 . 1 . . . . 21 . . . 5467 1 171 . 1 1 35 35 GLU N N 15 120.08 0.03 . 1 . . . . 22 . . . 5467 1 172 . 1 1 35 35 GLU H H 1 8.607 0.02 . 1 . . . . 22 . . . 5467 1 173 . 1 1 35 35 GLU CA C 13 56.79 0.04 . 1 . . . . 22 . . . 5467 1 174 . 1 1 35 35 GLU HA H 1 4.221 0.02 . 1 . . . . 22 . . . 5467 1 175 . 1 1 35 35 GLU CB C 13 30.33 0.04 . 1 . . . . 22 . . . 5467 1 176 . 1 1 35 35 GLU HB2 H 1 1.903 0.02 . 1 . . . . 22 . . . 5467 1 177 . 1 1 35 35 GLU HB3 H 1 1.903 0.02 . 1 . . . . 22 . . . 5467 1 178 . 1 1 35 35 GLU CG C 13 35.62 0.04 . 1 . . . . 22 . . . 5467 1 179 . 1 1 35 35 GLU HG2 H 1 2.166 0.02 . 1 . . . . 22 . . . 5467 1 180 . 1 1 35 35 GLU HG3 H 1 2.166 0.02 . 1 . . . . 22 . . . 5467 1 181 . 1 1 35 35 GLU C C 13 177.50 0.04 . 1 . . . . 22 . . . 5467 1 182 . 1 1 36 36 ILE N N 15 127.63 0.03 . 1 . . . . 23 . . . 5467 1 183 . 1 1 36 36 ILE H H 1 9.151 0.02 . 1 . . . . 23 . . . 5467 1 184 . 1 1 36 36 ILE CA C 13 62.38 0.04 . 1 . . . . 23 . . . 5467 1 185 . 1 1 36 36 ILE HA H 1 3.928 0.02 . 1 . . . . 23 . . . 5467 1 186 . 1 1 36 36 ILE CB C 13 37.68 0.04 . 1 . . . . 23 . . . 5467 1 187 . 1 1 36 36 ILE HB H 1 1.678 0.02 . 1 . . . . 23 . . . 5467 1 188 . 1 1 36 36 ILE HG21 H 1 0.630 0.02 . 1 . . . . 23 . . . 5467 1 189 . 1 1 36 36 ILE HG22 H 1 0.630 0.02 . 1 . . . . 23 . . . 5467 1 190 . 1 1 36 36 ILE HG23 H 1 0.630 0.02 . 1 . . . . 23 . . . 5467 1 191 . 1 1 36 36 ILE CG2 C 13 17.68 0.04 . 1 . . . . 23 . . . 5467 1 192 . 1 1 36 36 ILE CG1 C 13 29.15 0.04 . 1 . . . . 23 . . . 5467 1 193 . 1 1 36 36 ILE HG12 H 1 1.864 0.02 . 2 . . . . 23 . . . 5467 1 194 . 1 1 36 36 ILE HG13 H 1 1.663 0.02 . 2 . . . . 23 . . . 5467 1 195 . 1 1 36 36 ILE HD11 H 1 0.643 0.02 . 1 . . . . 23 . . . 5467 1 196 . 1 1 36 36 ILE HD12 H 1 0.643 0.02 . 1 . . . . 23 . . . 5467 1 197 . 1 1 36 36 ILE HD13 H 1 0.643 0.02 . 1 . . . . 23 . . . 5467 1 198 . 1 1 36 36 ILE CD1 C 13 13.86 0.04 . 1 . . . . 23 . . . 5467 1 199 . 1 1 36 36 ILE C C 13 174.65 0.04 . 1 . . . . 23 . . . 5467 1 200 . 1 1 37 37 ARG N N 15 129.56 0.03 . 1 . . . . 24 . . . 5467 1 201 . 1 1 37 37 ARG H H 1 8.554 0.02 . 1 . . . . 24 . . . 5467 1 202 . 1 1 37 37 ARG CA C 13 53.56 0.04 . 1 . . . . 24 . . . 5467 1 203 . 1 1 37 37 ARG HA H 1 4.541 0.02 . 1 . . . . 24 . . . 5467 1 204 . 1 1 37 37 ARG CB C 13 32.97 0.04 . 1 . . . . 24 . . . 5467 1 205 . 1 1 37 37 ARG HB2 H 1 1.673 0.02 . 2 . . . . 24 . . . 5467 1 206 . 1 1 37 37 ARG HB3 H 1 1.629 0.02 . 2 . . . . 24 . . . 5467 1 207 . 1 1 37 37 ARG CG C 13 26.80 0.04 . 1 . . . . 24 . . . 5467 1 208 . 1 1 37 37 ARG HG2 H 1 1.457 0.02 . 1 . . . . 24 . . . 5467 1 209 . 1 1 37 37 ARG HG3 H 1 1.457 0.02 . 1 . . . . 24 . . . 5467 1 210 . 1 1 37 37 ARG CD C 13 43.27 0.04 . 1 . . . . 24 . . . 5467 1 211 . 1 1 37 37 ARG HD2 H 1 3.139 0.02 . 1 . . . . 24 . . . 5467 1 212 . 1 1 37 37 ARG HD3 H 1 3.139 0.02 . 1 . . . . 24 . . . 5467 1 213 . 1 1 38 38 VAL N N 15 121.05 0.03 . 1 . . . . 25 . . . 5467 1 214 . 1 1 38 38 VAL H H 1 8.339 0.02 . 1 . . . . 25 . . . 5467 1 215 . 1 1 38 38 VAL CA C 13 62.97 0.04 . 1 . . . . 25 . . . 5467 1 216 . 1 1 38 38 VAL HA H 1 3.644 0.02 . 1 . . . . 25 . . . 5467 1 217 . 1 1 38 38 VAL CB C 13 31.50 0.04 . 1 . . . . 25 . . . 5467 1 218 . 1 1 38 38 VAL HB H 1 1.825 0.02 . 1 . . . . 25 . . . 5467 1 219 . 1 1 38 38 VAL CG1 C 13 21.21 0.04 . 1 . . . . 25 . . . 5467 1 220 . 1 1 38 38 VAL HG11 H 1 0.629 0.02 . 1 . . . . 25 . . . 5467 1 221 . 1 1 38 38 VAL HG12 H 1 0.629 0.02 . 1 . . . . 25 . . . 5467 1 222 . 1 1 38 38 VAL HG13 H 1 0.629 0.02 . 1 . . . . 25 . . . 5467 1 223 . 1 1 38 38 VAL HG21 H 1 0.629 0.02 . 1 . . . . 25 . . . 5467 1 224 . 1 1 38 38 VAL HG22 H 1 0.629 0.02 . 1 . . . . 25 . . . 5467 1 225 . 1 1 38 38 VAL HG23 H 1 0.629 0.02 . 1 . . . . 25 . . . 5467 1 226 . 1 1 38 38 VAL C C 13 176.70 0.04 . 1 . . . . 25 . . . 5467 1 227 . 1 1 39 39 LEU N N 15 130.72 0.03 . 1 . . . . 26 . . . 5467 1 228 . 1 1 39 39 LEU H H 1 9.271 0.02 . 1 . . . . 26 . . . 5467 1 229 . 1 1 39 39 LEU CA C 13 57.38 0.04 . 1 . . . . 26 . . . 5467 1 230 . 1 1 39 39 LEU HA H 1 4.199 0.02 . 1 . . . . 26 . . . 5467 1 231 . 1 1 39 39 LEU CB C 13 42.09 0.04 . 1 . . . . 26 . . . 5467 1 232 . 1 1 39 39 LEU HB2 H 1 1.592 0.02 . 2 . . . . 26 . . . 5467 1 233 . 1 1 39 39 LEU HB3 H 1 1.493 0.02 . 2 . . . . 26 . . . 5467 1 234 . 1 1 39 39 LEU CG C 13 30.91 0.04 . 1 . . . . 26 . . . 5467 1 235 . 1 1 39 39 LEU HG H 1 1.885 0.02 . 1 . . . . 26 . . . 5467 1 236 . 1 1 39 39 LEU HD11 H 1 0.865 0.02 . 2 . . . . 26 . . . 5467 1 237 . 1 1 39 39 LEU HD12 H 1 0.865 0.02 . 2 . . . . 26 . . . 5467 1 238 . 1 1 39 39 LEU HD13 H 1 0.865 0.02 . 2 . . . . 26 . . . 5467 1 239 . 1 1 39 39 LEU HD21 H 1 0.819 0.02 . 2 . . . . 26 . . . 5467 1 240 . 1 1 39 39 LEU HD22 H 1 0.819 0.02 . 2 . . . . 26 . . . 5467 1 241 . 1 1 39 39 LEU HD23 H 1 0.819 0.02 . 2 . . . . 26 . . . 5467 1 242 . 1 1 39 39 LEU CD1 C 13 25.03 0.04 . 1 . . . . 26 . . . 5467 1 243 . 1 1 39 39 LEU CD2 C 13 23.27 0.04 . 1 . . . . 26 . . . 5467 1 244 . 1 1 39 39 LEU C C 13 177.61 0.04 . 1 . . . . 26 . . . 5467 1 245 . 1 1 40 40 TYR N N 15 110.99 0.03 . 1 . . . . 27 . . . 5467 1 246 . 1 1 40 40 TYR H H 1 7.182 0.02 . 1 . . . . 27 . . . 5467 1 247 . 1 1 40 40 TYR CA C 13 55.62 0.04 . 1 . . . . 27 . . . 5467 1 248 . 1 1 40 40 TYR HA H 1 4.598 0.02 . 1 . . . . 27 . . . 5467 1 249 . 1 1 40 40 TYR CB C 13 37.68 0.04 . 1 . . . . 27 . . . 5467 1 250 . 1 1 40 40 TYR HB2 H 1 3.542 0.02 . 2 . . . . 27 . . . 5467 1 251 . 1 1 40 40 TYR HB3 H 1 2.996 0.02 . 2 . . . . 27 . . . 5467 1 252 . 1 1 40 40 TYR HD1 H 1 6.740 0.02 . 1 . . . . 27 . . . 5467 1 253 . 1 1 40 40 TYR HD2 H 1 6.740 0.02 . 1 . . . . 27 . . . 5467 1 254 . 1 1 40 40 TYR HE1 H 1 6.518 0.02 . 1 . . . . 27 . . . 5467 1 255 . 1 1 40 40 TYR HE2 H 1 6.518 0.02 . 1 . . . . 27 . . . 5467 1 256 . 1 1 40 40 TYR CD1 C 13 133.84 0.04 . 1 . . . . 27 . . . 5467 1 257 . 1 1 40 40 TYR CE1 C 13 117.67 0.04 . 1 . . . . 27 . . . 5467 1 258 . 1 1 40 40 TYR C C 13 172.39 0.04 . 1 . . . . 27 . . . 5467 1 259 . 1 1 41 41 SER N N 15 115.05 0.03 . 1 . . . . 28 . . . 5467 1 260 . 1 1 41 41 SER H H 1 8.755 0.02 . 1 . . . . 28 . . . 5467 1 261 . 1 1 41 41 SER CA C 13 57.38 0.04 . 1 . . . . 28 . . . 5467 1 262 . 1 1 41 41 SER HA H 1 5.314 0.02 . 1 . . . . 28 . . . 5467 1 263 . 1 1 41 41 SER CB C 13 65.03 0.04 . 1 . . . . 28 . . . 5467 1 264 . 1 1 41 41 SER HB2 H 1 3.833 0.02 . 2 . . . . 28 . . . 5467 1 265 . 1 1 41 41 SER HB3 H 1 3.748 0.02 . 2 . . . . 28 . . . 5467 1 266 . 1 1 41 41 SER C C 13 173.09 0.04 . 1 . . . . 28 . . . 5467 1 267 . 1 1 42 42 THR N N 15 117.95 0.03 . 1 . . . . 29 . . . 5467 1 268 . 1 1 42 42 THR H H 1 8.921 0.02 . 1 . . . . 29 . . . 5467 1 269 . 1 1 42 42 THR CA C 13 59.73 0.04 . 1 . . . . 29 . . . 5467 1 270 . 1 1 42 42 THR HA H 1 4.875 0.02 . 1 . . . . 29 . . . 5467 1 271 . 1 1 42 42 THR CB C 13 69.14 0.04 . 1 . . . . 29 . . . 5467 1 272 . 1 1 42 42 THR HB H 1 4.168 0.02 . 1 . . . . 29 . . . 5467 1 273 . 1 1 42 42 THR HG21 H 1 1.002 0.02 . 1 . . . . 29 . . . 5467 1 274 . 1 1 42 42 THR HG22 H 1 1.002 0.02 . 1 . . . . 29 . . . 5467 1 275 . 1 1 42 42 THR HG23 H 1 1.002 0.02 . 1 . . . . 29 . . . 5467 1 276 . 1 1 42 42 THR CG2 C 13 20.33 0.04 . 1 . . . . 29 . . . 5467 1 277 . 1 1 42 42 THR C C 13 172.18 0.04 . 1 . . . . 29 . . . 5467 1 278 . 1 1 43 43 LYS N N 15 122.79 0.03 . 1 . . . . 30 . . . 5467 1 279 . 1 1 43 43 LYS H H 1 8.470 0.02 . 1 . . . . 30 . . . 5467 1 280 . 1 1 43 43 LYS CA C 13 54.15 0.04 . 1 . . . . 30 . . . 5467 1 281 . 1 1 43 43 LYS HA H 1 5.424 0.02 . 1 . . . . 30 . . . 5467 1 282 . 1 1 43 43 LYS CB C 13 36.80 0.04 . 1 . . . . 30 . . . 5467 1 283 . 1 1 43 43 LYS HB2 H 1 1.581 0.02 . 2 . . . . 30 . . . 5467 1 284 . 1 1 43 43 LYS HB3 H 1 1.540 0.02 . 2 . . . . 30 . . . 5467 1 285 . 1 1 43 43 LYS CG C 13 24.74 0.04 . 1 . . . . 30 . . . 5467 1 286 . 1 1 43 43 LYS HG2 H 1 1.301 0.02 . 1 . . . . 30 . . . 5467 1 287 . 1 1 43 43 LYS HG3 H 1 1.301 0.02 . 1 . . . . 30 . . . 5467 1 288 . 1 1 43 43 LYS CD C 13 29.44 0.04 . 1 . . . . 30 . . . 5467 1 289 . 1 1 43 43 LYS HD2 H 1 1.569 0.02 . 1 . . . . 30 . . . 5467 1 290 . 1 1 43 43 LYS HD3 H 1 1.569 0.02 . 1 . . . . 30 . . . 5467 1 291 . 1 1 43 43 LYS CE C 13 42.09 0.04 . 1 . . . . 30 . . . 5467 1 292 . 1 1 43 43 LYS HE2 H 1 2.904 0.02 . 1 . . . . 30 . . . 5467 1 293 . 1 1 43 43 LYS HE3 H 1 2.904 0.02 . 1 . . . . 30 . . . 5467 1 294 . 1 1 43 43 LYS C C 13 175.12 0.04 . 1 . . . . 30 . . . 5467 1 295 . 1 1 44 44 VAL N N 15 122.98 0.03 . 1 . . . . 31 . . . 5467 1 296 . 1 1 44 44 VAL H H 1 8.418 0.02 . 1 . . . . 31 . . . 5467 1 297 . 1 1 44 44 VAL CA C 13 62.09 0.04 . 1 . . . . 31 . . . 5467 1 298 . 1 1 44 44 VAL HA H 1 4.475 0.02 . 1 . . . . 31 . . . 5467 1 299 . 1 1 44 44 VAL CB C 13 32.40 0.04 . 1 . . . . 31 . . . 5467 1 300 . 1 1 44 44 VAL HB H 1 2.217 0.02 . 1 . . . . 31 . . . 5467 1 301 . 1 1 44 44 VAL HG11 H 1 1.161 0.02 . 2 . . . . 31 . . . 5467 1 302 . 1 1 44 44 VAL HG12 H 1 1.161 0.02 . 2 . . . . 31 . . . 5467 1 303 . 1 1 44 44 VAL HG13 H 1 1.161 0.02 . 2 . . . . 31 . . . 5467 1 304 . 1 1 44 44 VAL HG21 H 1 1.010 0.02 . 2 . . . . 31 . . . 5467 1 305 . 1 1 44 44 VAL HG22 H 1 1.010 0.02 . 2 . . . . 31 . . . 5467 1 306 . 1 1 44 44 VAL HG23 H 1 1.010 0.02 . 2 . . . . 31 . . . 5467 1 307 . 1 1 44 44 VAL CG1 C 13 22.39 0.04 . 1 . . . . 31 . . . 5467 1 308 . 1 1 44 44 VAL CG2 C 13 23.56 0.04 . 1 . . . . 31 . . . 5467 1 309 . 1 1 44 44 VAL C C 13 177.85 0.04 . 1 . . . . 31 . . . 5467 1 310 . 1 1 45 45 THR N N 15 120.85 0.03 . 1 . . . . 32 . . . 5467 1 311 . 1 1 45 45 THR H H 1 8.739 0.02 . 1 . . . . 32 . . . 5467 1 312 . 1 1 45 45 THR CA C 13 61.79 0.04 . 1 . . . . 32 . . . 5467 1 313 . 1 1 45 45 THR HA H 1 4.362 0.02 . 1 . . . . 32 . . . 5467 1 314 . 1 1 45 45 THR CB C 13 69.14 0.04 . 1 . . . . 32 . . . 5467 1 315 . 1 1 45 45 THR HB H 1 4.313 0.02 . 1 . . . . 32 . . . 5467 1 316 . 1 1 45 45 THR HG21 H 1 1.182 0.02 . 1 . . . . 32 . . . 5467 1 317 . 1 1 45 45 THR HG22 H 1 1.182 0.02 . 1 . . . . 32 . . . 5467 1 318 . 1 1 45 45 THR HG23 H 1 1.182 0.02 . 1 . . . . 32 . . . 5467 1 319 . 1 1 45 45 THR CG2 C 13 20.92 0.04 . 1 . . . . 32 . . . 5467 1 320 . 1 1 45 45 THR C C 13 174.08 0.04 . 1 . . . . 32 . . . 5467 1 321 . 1 1 46 46 THR N N 15 111.95 0.03 . 1 . . . . 33 . . . 5467 1 322 . 1 1 46 46 THR H H 1 7.719 0.02 . 1 . . . . 33 . . . 5467 1 323 . 1 1 46 46 THR CA C 13 62.97 0.04 . 1 . . . . 33 . . . 5467 1 324 . 1 1 46 46 THR HA H 1 4.174 0.02 . 1 . . . . 33 . . . 5467 1 325 . 1 1 46 46 THR CB C 13 69.44 0.04 . 1 . . . . 33 . . . 5467 1 326 . 1 1 46 46 THR HB H 1 4.296 0.02 . 1 . . . . 33 . . . 5467 1 327 . 1 1 46 46 THR HG21 H 1 1.148 0.02 . 1 . . . . 33 . . . 5467 1 328 . 1 1 46 46 THR HG22 H 1 1.148 0.02 . 1 . . . . 33 . . . 5467 1 329 . 1 1 46 46 THR HG23 H 1 1.148 0.02 . 1 . . . . 33 . . . 5467 1 330 . 1 1 46 46 THR CG2 C 13 21.21 0.04 . 1 . . . . 33 . . . 5467 1 331 . 1 1 46 46 THR C C 13 174.67 0.04 . 1 . . . . 33 . . . 5467 1 332 . 1 1 47 47 SER N N 15 116.21 0.03 . 1 . . . . 34 . . . 5467 1 333 . 1 1 47 47 SER H H 1 7.928 0.02 . 1 . . . . 34 . . . 5467 1 334 . 1 1 47 47 SER CA C 13 58.26 0.04 . 1 . . . . 34 . . . 5467 1 335 . 1 1 47 47 SER HA H 1 4.457 0.02 . 1 . . . . 34 . . . 5467 1 336 . 1 1 47 47 SER CB C 13 63.85 0.04 . 1 . . . . 34 . . . 5467 1 337 . 1 1 47 47 SER HB2 H 1 3.821 0.02 . 1 . . . . 34 . . . 5467 1 338 . 1 1 47 47 SER HB3 H 1 3.821 0.02 . 1 . . . . 34 . . . 5467 1 339 . 1 1 48 48 ILE N N 15 121.24 0.03 . 1 . . . . 35 . . . 5467 1 340 . 1 1 48 48 ILE H H 1 7.672 0.02 . 1 . . . . 35 . . . 5467 1 341 . 1 1 48 48 ILE CA C 13 60.32 0.04 . 1 . . . . 35 . . . 5467 1 342 . 1 1 48 48 ILE HA H 1 4.076 0.02 . 1 . . . . 35 . . . 5467 1 343 . 1 1 48 48 ILE CB C 13 39.15 0.04 . 1 . . . . 35 . . . 5467 1 344 . 1 1 48 48 ILE HB H 1 1.581 0.02 . 1 . . . . 35 . . . 5467 1 345 . 1 1 48 48 ILE HG21 H 1 0.672 0.02 . 1 . . . . 35 . . . 5467 1 346 . 1 1 48 48 ILE HG22 H 1 0.672 0.02 . 1 . . . . 35 . . . 5467 1 347 . 1 1 48 48 ILE HG23 H 1 0.672 0.02 . 1 . . . . 35 . . . 5467 1 348 . 1 1 48 48 ILE CG2 C 13 17.39 0.04 . 1 . . . . 35 . . . 5467 1 349 . 1 1 48 48 ILE CG1 C 13 26.50 0.04 . 1 . . . . 35 . . . 5467 1 350 . 1 1 48 48 ILE HG12 H 1 1.186 0.02 . 2 . . . . 35 . . . 5467 1 351 . 1 1 48 48 ILE HG13 H 1 0.901 0.02 . 2 . . . . 35 . . . 5467 1 352 . 1 1 48 48 ILE HD11 H 1 0.559 0.02 . 1 . . . . 35 . . . 5467 1 353 . 1 1 48 48 ILE HD12 H 1 0.559 0.02 . 1 . . . . 35 . . . 5467 1 354 . 1 1 48 48 ILE HD13 H 1 0.559 0.02 . 1 . . . . 35 . . . 5467 1 355 . 1 1 48 48 ILE CD1 C 13 12.98 0.04 . 1 . . . . 35 . . . 5467 1 356 . 1 1 48 48 ILE C C 13 175.71 0.04 . 1 . . . . 35 . . . 5467 1 357 . 1 1 49 49 THR N N 15 117.18 0.03 . 1 . . . . 36 . . . 5467 1 358 . 1 1 49 49 THR H H 1 7.949 0.02 . 1 . . . . 36 . . . 5467 1 359 . 1 1 49 49 THR CA C 13 60.91 0.04 . 1 . . . . 36 . . . 5467 1 360 . 1 1 49 49 THR HA H 1 4.354 0.02 . 1 . . . . 36 . . . 5467 1 361 . 1 1 49 49 THR CB C 13 70.03 0.04 . 1 . . . . 36 . . . 5467 1 362 . 1 1 49 49 THR HB H 1 4.211 0.02 . 1 . . . . 36 . . . 5467 1 363 . 1 1 49 49 THR HG21 H 1 1.127 0.02 . 1 . . . . 36 . . . 5467 1 364 . 1 1 49 49 THR HG22 H 1 1.127 0.02 . 1 . . . . 36 . . . 5467 1 365 . 1 1 49 49 THR HG23 H 1 1.127 0.02 . 1 . . . . 36 . . . 5467 1 366 . 1 1 49 49 THR CG2 C 13 20.92 0.04 . 1 . . . . 36 . . . 5467 1 367 . 1 1 49 49 THR C C 13 173.70 0.04 . 1 . . . . 36 . . . 5467 1 368 . 1 1 50 50 SER N N 15 116.79 0.03 . 1 . . . . 37 . . . 5467 1 369 . 1 1 50 50 SER H H 1 7.934 0.02 . 1 . . . . 37 . . . 5467 1 370 . 1 1 50 50 SER CA C 13 58.02 0.04 . 1 . . . . 37 . . . 5467 1 371 . 1 1 50 50 SER HA H 1 4.242 0.02 . 1 . . . . 37 . . . 5467 1 372 . 1 1 50 50 SER CB C 13 63.26 0.04 . 1 . . . . 37 . . . 5467 1 373 . 1 1 50 50 SER HB2 H 1 3.613 0.02 . 2 . . . . 37 . . . 5467 1 374 . 1 1 50 50 SER HB3 H 1 3.527 0.02 . 2 . . . . 37 . . . 5467 1 375 . 1 1 50 50 SER C C 13 173.83 0.04 . 1 . . . . 37 . . . 5467 1 376 . 1 1 51 51 LYS N N 15 122.79 0.03 . 1 . . . . 38 . . . 5467 1 377 . 1 1 51 51 LYS H H 1 7.830 0.02 . 1 . . . . 38 . . . 5467 1 378 . 1 1 51 51 LYS CA C 13 55.05 0.04 . 1 . . . . 38 . . . 5467 1 379 . 1 1 51 51 LYS HA H 1 4.102 0.02 . 1 . . . . 38 . . . 5467 1 380 . 1 1 51 51 LYS CB C 13 33.27 0.04 . 1 . . . . 38 . . . 5467 1 381 . 1 1 51 51 LYS HB2 H 1 1.476 0.02 . 2 . . . . 38 . . . 5467 1 382 . 1 1 51 51 LYS HB3 H 1 1.312 0.02 . 2 . . . . 38 . . . 5467 1 383 . 1 1 51 51 LYS CG C 13 24.15 0.04 . 1 . . . . 38 . . . 5467 1 384 . 1 1 51 51 LYS HG2 H 1 1.032 0.02 . 2 . . . . 38 . . . 5467 1 385 . 1 1 51 51 LYS HG3 H 1 0.941 0.02 . 2 . . . . 38 . . . 5467 1 386 . 1 1 51 51 LYS CD C 13 28.86 0.04 . 1 . . . . 38 . . . 5467 1 387 . 1 1 51 51 LYS HD2 H 1 1.517 0.02 . 1 . . . . 38 . . . 5467 1 388 . 1 1 51 51 LYS HD3 H 1 1.517 0.02 . 1 . . . . 38 . . . 5467 1 389 . 1 1 51 51 LYS CE C 13 42.10 0.04 . 1 . . . . 38 . . . 5467 1 390 . 1 1 51 51 LYS HE2 H 1 2.847 0.02 . 1 . . . . 38 . . . 5467 1 391 . 1 1 51 51 LYS HE3 H 1 2.847 0.02 . 1 . . . . 38 . . . 5467 1 392 . 1 1 52 52 LYS N N 15 121.24 0.03 . 1 . . . . 39 . . . 5467 1 393 . 1 1 52 52 LYS H H 1 7.716 0.02 . 1 . . . . 39 . . . 5467 1 394 . 1 1 52 52 LYS CA C 13 55.32 0.04 . 1 . . . . 39 . . . 5467 1 395 . 1 1 52 52 LYS HA H 1 4.243 0.02 . 1 . . . . 39 . . . 5467 1 396 . 1 1 52 52 LYS CB C 13 32.38 0.04 . 1 . . . . 39 . . . 5467 1 397 . 1 1 52 52 LYS HB2 H 1 1.662 0.02 . 2 . . . . 39 . . . 5467 1 398 . 1 1 52 52 LYS HB3 H 1 1.542 0.02 . 2 . . . . 39 . . . 5467 1 399 . 1 1 52 52 LYS CG C 13 24.45 0.04 . 1 . . . . 39 . . . 5467 1 400 . 1 1 52 52 LYS HG2 H 1 1.246 0.02 . 1 . . . . 39 . . . 5467 1 401 . 1 1 52 52 LYS HG3 H 1 1.246 0.02 . 1 . . . . 39 . . . 5467 1 402 . 1 1 52 52 LYS CD C 13 29.74 0.04 . 1 . . . . 39 . . . 5467 1 403 . 1 1 52 52 LYS HD2 H 1 1.886 0.02 . 2 . . . . 39 . . . 5467 1 404 . 1 1 52 52 LYS HD3 H 1 1.645 0.02 . 2 . . . . 39 . . . 5467 1 405 . 1 1 52 52 LYS CE C 13 41.50 0.04 . 1 . . . . 39 . . . 5467 1 406 . 1 1 52 52 LYS HE2 H 1 2.935 0.02 . 1 . . . . 39 . . . 5467 1 407 . 1 1 52 52 LYS HE3 H 1 2.935 0.02 . 1 . . . . 39 . . . 5467 1 408 . 1 1 52 52 LYS C C 13 175.32 0.04 . 1 . . . . 39 . . . 5467 1 409 . 1 1 53 53 TRP N N 15 125.69 0.03 . 1 . . . . 40 . . . 5467 1 410 . 1 1 53 53 TRP H H 1 7.973 0.02 . 1 . . . . 40 . . . 5467 1 411 . 1 1 53 53 TRP CA C 13 55.91 0.04 . 1 . . . . 40 . . . 5467 1 412 . 1 1 53 53 TRP HA H 1 4.801 0.02 . 1 . . . . 40 . . . 5467 1 413 . 1 1 53 53 TRP CB C 13 30.91 0.04 . 1 . . . . 40 . . . 5467 1 414 . 1 1 53 53 TRP HB2 H 1 3.403 0.02 . 2 . . . . 40 . . . 5467 1 415 . 1 1 53 53 TRP HB3 H 1 3.073 0.02 . 2 . . . . 40 . . . 5467 1 416 . 1 1 53 53 TRP CD1 C 13 133.84 0.04 . 1 . . . . 40 . . . 5467 1 417 . 1 1 53 53 TRP CE3 C 13 121.19 0.04 . 1 . . . . 40 . . . 5467 1 418 . 1 1 53 53 TRP NE1 N 15 129.37 0.03 . 1 . . . . 40 . . . 5467 1 419 . 1 1 53 53 TRP HD1 H 1 7.265 0.02 . 1 . . . . 40 . . . 5467 1 420 . 1 1 53 53 TRP HE3 H 1 7.725 0.02 . 1 . . . . 40 . . . 5467 1 421 . 1 1 53 53 TRP CZ3 C 13 122.37 0.04 . 1 . . . . 40 . . . 5467 1 422 . 1 1 53 53 TRP CZ2 C 13 114.43 0.04 . 1 . . . . 40 . . . 5467 1 423 . 1 1 53 53 TRP HZ3 H 1 7.303 0.02 . 1 . . . . 40 . . . 5467 1 424 . 1 1 53 53 TRP CH2 C 13 123.84 0.04 . 1 . . . . 40 . . . 5467 1 425 . 1 1 53 53 TRP HZ2 H 1 7.570 0.02 . 1 . . . . 40 . . . 5467 1 426 . 1 1 53 53 TRP HH2 H 1 7.156 0.02 . 1 . . . . 40 . . . 5467 1 427 . 1 1 53 53 TRP C C 13 177.31 0.04 . 1 . . . . 40 . . . 5467 1 428 . 1 1 54 54 GLY N N 15 113.31 0.03 . 1 . . . . 41 . . . 5467 1 429 . 1 1 54 54 GLY H H 1 9.802 0.02 . 1 . . . . 41 . . . 5467 1 430 . 1 1 54 54 GLY CA C 13 44.44 0.04 . 1 . . . . 41 . . . 5467 1 431 . 1 1 54 54 GLY HA2 H 1 4.448 0.02 . 2 . . . . 41 . . . 5467 1 432 . 1 1 54 54 GLY HA3 H 1 3.939 0.02 . 2 . . . . 41 . . . 5467 1 433 . 1 1 54 54 GLY C C 13 175.96 0.04 . 1 . . . . 41 . . . 5467 1 434 . 1 1 55 55 THR N N 15 113.89 0.03 . 1 . . . . 42 . . . 5467 1 435 . 1 1 55 55 THR H H 1 8.665 0.02 . 1 . . . . 42 . . . 5467 1 436 . 1 1 55 55 THR CA C 13 64.44 0.04 . 1 . . . . 42 . . . 5467 1 437 . 1 1 55 55 THR HA H 1 4.098 0.02 . 1 . . . . 42 . . . 5467 1 438 . 1 1 55 55 THR CB C 13 69.14 0.04 . 1 . . . . 42 . . . 5467 1 439 . 1 1 55 55 THR HB H 1 4.223 0.02 . 1 . . . . 42 . . . 5467 1 440 . 1 1 55 55 THR HG21 H 1 1.306 0.02 . 1 . . . . 42 . . . 5467 1 441 . 1 1 55 55 THR HG22 H 1 1.306 0.02 . 1 . . . . 42 . . . 5467 1 442 . 1 1 55 55 THR HG23 H 1 1.306 0.02 . 1 . . . . 42 . . . 5467 1 443 . 1 1 55 55 THR CG2 C 13 21.21 0.04 . 1 . . . . 42 . . . 5467 1 444 . 1 1 55 55 THR C C 13 176.40 0.04 . 1 . . . . 42 . . . 5467 1 445 . 1 1 56 56 ARG N N 15 118.92 0.03 . 1 . . . . 43 . . . 5467 1 446 . 1 1 56 56 ARG H H 1 8.708 0.02 . 1 . . . . 43 . . . 5467 1 447 . 1 1 56 56 ARG CA C 13 55.91 0.04 . 1 . . . . 43 . . . 5467 1 448 . 1 1 56 56 ARG HA H 1 4.571 0.02 . 1 . . . . 43 . . . 5467 1 449 . 1 1 56 56 ARG CB C 13 30.03 0.04 . 1 . . . . 43 . . . 5467 1 450 . 1 1 56 56 ARG HB2 H 1 2.375 0.02 . 2 . . . . 43 . . . 5467 1 451 . 1 1 56 56 ARG HB3 H 1 1.886 0.02 . 2 . . . . 43 . . . 5467 1 452 . 1 1 56 56 ARG CG C 13 28.27 0.04 . 1 . . . . 43 . . . 5467 1 453 . 1 1 56 56 ARG HG2 H 1 1.568 0.02 . 2 . . . . 43 . . . 5467 1 454 . 1 1 56 56 ARG HG3 H 1 0.906 0.02 . 2 . . . . 43 . . . 5467 1 455 . 1 1 56 56 ARG CD C 13 43.27 0.04 . 1 . . . . 43 . . . 5467 1 456 . 1 1 56 56 ARG HD2 H 1 2.812 0.02 . 2 . . . . 43 . . . 5467 1 457 . 1 1 56 56 ARG HD3 H 1 2.728 0.02 . 2 . . . . 43 . . . 5467 1 458 . 1 1 56 56 ARG C C 13 174.85 0.04 . 1 . . . . 43 . . . 5467 1 459 . 1 1 57 57 ASP N N 15 119.50 0.03 . 1 . . . . 44 . . . 5467 1 460 . 1 1 57 57 ASP H H 1 7.353 0.02 . 1 . . . . 44 . . . 5467 1 461 . 1 1 57 57 ASP CA C 13 54.15 0.04 . 1 . . . . 44 . . . 5467 1 462 . 1 1 57 57 ASP HA H 1 5.272 0.02 . 1 . . . . 44 . . . 5467 1 463 . 1 1 57 57 ASP CB C 13 42.38 0.04 . 1 . . . . 44 . . . 5467 1 464 . 1 1 57 57 ASP HB2 H 1 3.143 0.02 . 2 . . . . 44 . . . 5467 1 465 . 1 1 57 57 ASP HB3 H 1 2.991 0.02 . 2 . . . . 44 . . . 5467 1 466 . 1 1 57 57 ASP C C 13 176.92 0.04 . 1 . . . . 44 . . . 5467 1 467 . 1 1 58 58 LEU N N 15 123.95 0.03 . 1 . . . . 45 . . . 5467 1 468 . 1 1 58 58 LEU H H 1 8.462 0.02 . 1 . . . . 45 . . . 5467 1 469 . 1 1 58 58 LEU CA C 13 53.26 0.04 . 1 . . . . 45 . . . 5467 1 470 . 1 1 58 58 LEU HA H 1 4.079 0.02 . 1 . . . . 45 . . . 5467 1 471 . 1 1 58 58 LEU CB C 13 42.97 0.04 . 1 . . . . 45 . . . 5467 1 472 . 1 1 58 58 LEU HB2 H 1 1.319 0.02 . 2 . . . . 45 . . . 5467 1 473 . 1 1 58 58 LEU HB3 H 1 0.578 0.02 . 2 . . . . 45 . . . 5467 1 474 . 1 1 58 58 LEU CG C 13 25.91 0.04 . 1 . . . . 45 . . . 5467 1 475 . 1 1 58 58 LEU HG H 1 0.978 0.02 . 1 . . . . 45 . . . 5467 1 476 . 1 1 58 58 LEU HD11 H 1 0.396 0.02 . 2 . . . . 45 . . . 5467 1 477 . 1 1 58 58 LEU HD12 H 1 0.396 0.02 . 2 . . . . 45 . . . 5467 1 478 . 1 1 58 58 LEU HD13 H 1 0.396 0.02 . 2 . . . . 45 . . . 5467 1 479 . 1 1 58 58 LEU HD21 H 1 0.348 0.02 . 2 . . . . 45 . . . 5467 1 480 . 1 1 58 58 LEU HD22 H 1 0.348 0.02 . 2 . . . . 45 . . . 5467 1 481 . 1 1 58 58 LEU HD23 H 1 0.348 0.02 . 2 . . . . 45 . . . 5467 1 482 . 1 1 58 58 LEU CD1 C 13 23.27 0.04 . 1 . . . . 45 . . . 5467 1 483 . 1 1 58 58 LEU CD2 C 13 25.91 0.04 . 1 . . . . 45 . . . 5467 1 484 . 1 1 58 58 LEU C C 13 175.16 0.04 . 1 . . . . 45 . . . 5467 1 485 . 1 1 59 59 GLN N N 15 126.66 0.03 . 1 . . . . 46 . . . 5467 1 486 . 1 1 59 59 GLN H H 1 8.200 0.02 . 1 . . . . 46 . . . 5467 1 487 . 1 1 59 59 GLN CA C 13 56.20 0.04 . 1 . . . . 46 . . . 5467 1 488 . 1 1 59 59 GLN HA H 1 2.244 0.02 . 1 . . . . 46 . . . 5467 1 489 . 1 1 59 59 GLN CB C 13 25.91 0.04 . 1 . . . . 46 . . . 5467 1 490 . 1 1 59 59 GLN HB2 H 1 1.308 0.02 . 1 . . . . 46 . . . 5467 1 491 . 1 1 59 59 GLN HB3 H 1 1.308 0.02 . 1 . . . . 46 . . . 5467 1 492 . 1 1 59 59 GLN CG C 13 32.38 0.04 . 1 . . . . 46 . . . 5467 1 493 . 1 1 59 59 GLN HG2 H 1 1.757 0.02 . 2 . . . . 46 . . . 5467 1 494 . 1 1 59 59 GLN HG3 H 1 1.139 0.02 . 2 . . . . 46 . . . 5467 1 495 . 1 1 59 59 GLN CD C 13 180.25 0.04 . 1 . . . . 46 . . . 5467 1 496 . 1 1 59 59 GLN NE2 N 15 110.60 0.03 . 1 . . . . 46 . . . 5467 1 497 . 1 1 59 59 GLN HE21 H 1 7.281 0.02 . 2 . . . . 46 . . . 5467 1 498 . 1 1 59 59 GLN HE22 H 1 6.714 0.02 . 2 . . . . 46 . . . 5467 1 499 . 1 1 59 59 GLN C C 13 175.59 0.04 . 1 . . . . 46 . . . 5467 1 500 . 1 1 60 60 VAL N N 15 118.14 0.03 . 1 . . . . 47 . . . 5467 1 501 . 1 1 60 60 VAL H H 1 6.215 0.02 . 1 . . . . 47 . . . 5467 1 502 . 1 1 60 60 VAL CA C 13 59.15 0.04 . 1 . . . . 47 . . . 5467 1 503 . 1 1 60 60 VAL HA H 1 4.674 0.02 . 1 . . . . 47 . . . 5467 1 504 . 1 1 60 60 VAL CB C 13 35.03 0.04 . 1 . . . . 47 . . . 5467 1 505 . 1 1 60 60 VAL HB H 1 2.200 0.02 . 1 . . . . 47 . . . 5467 1 506 . 1 1 60 60 VAL HG11 H 1 0.749 0.02 . 2 . . . . 47 . . . 5467 1 507 . 1 1 60 60 VAL HG12 H 1 0.749 0.02 . 2 . . . . 47 . . . 5467 1 508 . 1 1 60 60 VAL HG13 H 1 0.749 0.02 . 2 . . . . 47 . . . 5467 1 509 . 1 1 60 60 VAL HG21 H 1 0.868 0.02 . 2 . . . . 47 . . . 5467 1 510 . 1 1 60 60 VAL HG22 H 1 0.868 0.02 . 2 . . . . 47 . . . 5467 1 511 . 1 1 60 60 VAL HG23 H 1 0.868 0.02 . 2 . . . . 47 . . . 5467 1 512 . 1 1 60 60 VAL CG1 C 13 23.56 0.04 . 1 . . . . 47 . . . 5467 1 513 . 1 1 60 60 VAL CG2 C 13 17.98 0.04 . 1 . . . . 47 . . . 5467 1 514 . 1 1 60 60 VAL C C 13 174.59 0.04 . 1 . . . . 47 . . . 5467 1 515 . 1 1 61 61 LYS N N 15 121.43 0.03 . 1 . . . . 48 . . . 5467 1 516 . 1 1 61 61 LYS H H 1 8.898 0.02 . 1 . . . . 48 . . . 5467 1 517 . 1 1 61 61 LYS CA C 13 52.68 0.04 . 1 . . . . 48 . . . 5467 1 518 . 1 1 61 61 LYS HA H 1 4.793 0.02 . 1 . . . . 48 . . . 5467 1 519 . 1 1 61 61 LYS CB C 13 33.27 0.04 . 1 . . . . 48 . . . 5467 1 520 . 1 1 61 61 LYS HB2 H 1 1.727 0.02 . 2 . . . . 48 . . . 5467 1 521 . 1 1 61 61 LYS HB3 H 1 1.513 0.02 . 2 . . . . 48 . . . 5467 1 522 . 1 1 61 61 LYS CG C 13 24.45 0.04 . 1 . . . . 48 . . . 5467 1 523 . 1 1 61 61 LYS HG2 H 1 1.378 0.02 . 1 . . . . 48 . . . 5467 1 524 . 1 1 61 61 LYS HG3 H 1 1.378 0.02 . 1 . . . . 48 . . . 5467 1 525 . 1 1 61 61 LYS CD C 13 28.86 0.04 . 1 . . . . 48 . . . 5467 1 526 . 1 1 61 61 LYS HD2 H 1 1.613 0.02 . 1 . . . . 48 . . . 5467 1 527 . 1 1 61 61 LYS HD3 H 1 1.613 0.02 . 1 . . . . 48 . . . 5467 1 528 . 1 1 61 61 LYS CE C 13 41.80 0.04 . 1 . . . . 48 . . . 5467 1 529 . 1 1 61 61 LYS HE2 H 1 2.924 0.02 . 1 . . . . 48 . . . 5467 1 530 . 1 1 61 61 LYS HE3 H 1 2.924 0.02 . 1 . . . . 48 . . . 5467 1 531 . 1 1 62 62 PRO CD C 13 50.33 0.04 . 1 . . . . 49 . . . 5467 1 532 . 1 1 62 62 PRO CA C 13 63.56 0.04 . 1 . . . . 49 . . . 5467 1 533 . 1 1 62 62 PRO HA H 1 4.165 0.02 . 1 . . . . 49 . . . 5467 1 534 . 1 1 62 62 PRO CB C 13 32.09 0.04 . 1 . . . . 49 . . . 5467 1 535 . 1 1 62 62 PRO HB2 H 1 2.261 0.02 . 2 . . . . 49 . . . 5467 1 536 . 1 1 62 62 PRO HB3 H 1 1.834 0.02 . 2 . . . . 49 . . . 5467 1 537 . 1 1 62 62 PRO CG C 13 30.03 0.04 . 1 . . . . 49 . . . 5467 1 538 . 1 1 62 62 PRO HG2 H 1 2.148 0.02 . 2 . . . . 49 . . . 5467 1 539 . 1 1 62 62 PRO HG3 H 1 1.914 0.02 . 2 . . . . 49 . . . 5467 1 540 . 1 1 62 62 PRO HD2 H 1 3.727 0.02 . 2 . . . . 49 . . . 5467 1 541 . 1 1 62 62 PRO HD3 H 1 3.632 0.02 . 2 . . . . 49 . . . 5467 1 542 . 1 1 62 62 PRO C C 13 178.45 0.04 . 1 . . . . 49 . . . 5467 1 543 . 1 1 63 63 GLY N N 15 111.95 0.03 . 1 . . . . 50 . . . 5467 1 544 . 1 1 63 63 GLY H H 1 7.749 0.02 . 1 . . . . 50 . . . 5467 1 545 . 1 1 63 63 GLY CA C 13 45.62 0.04 . 1 . . . . 50 . . . 5467 1 546 . 1 1 63 63 GLY HA2 H 1 4.099 0.02 . 2 . . . . 50 . . . 5467 1 547 . 1 1 63 63 GLY HA3 H 1 3.704 0.02 . 2 . . . . 50 . . . 5467 1 548 . 1 1 63 63 GLY C C 13 173.80 0.04 . 1 . . . . 50 . . . 5467 1 549 . 1 1 64 64 GLU N N 15 121.24 0.03 . 1 . . . . 51 . . . 5467 1 550 . 1 1 64 64 GLU H H 1 7.541 0.02 . 1 . . . . 51 . . . 5467 1 551 . 1 1 64 64 GLU CA C 13 57.09 0.04 . 1 . . . . 51 . . . 5467 1 552 . 1 1 64 64 GLU HA H 1 4.200 0.02 . 1 . . . . 51 . . . 5467 1 553 . 1 1 64 64 GLU CB C 13 31.50 0.04 . 1 . . . . 51 . . . 5467 1 554 . 1 1 64 64 GLU HB2 H 1 2.236 0.02 . 2 . . . . 51 . . . 5467 1 555 . 1 1 64 64 GLU HB3 H 1 1.880 0.02 . 2 . . . . 51 . . . 5467 1 556 . 1 1 64 64 GLU CG C 13 36.21 0.04 . 1 . . . . 51 . . . 5467 1 557 . 1 1 64 64 GLU HG2 H 1 2.428 0.02 . 2 . . . . 51 . . . 5467 1 558 . 1 1 64 64 GLU HG3 H 1 2.154 0.02 . 2 . . . . 51 . . . 5467 1 559 . 1 1 64 64 GLU C C 13 175.35 0.04 . 1 . . . . 51 . . . 5467 1 560 . 1 1 65 65 SER N N 15 118.34 0.03 . 1 . . . . 52 . . . 5467 1 561 . 1 1 65 65 SER H H 1 8.634 0.02 . 1 . . . . 52 . . . 5467 1 562 . 1 1 65 65 SER CA C 13 58.56 0.04 . 1 . . . . 52 . . . 5467 1 563 . 1 1 65 65 SER HA H 1 4.921 0.02 . 1 . . . . 52 . . . 5467 1 564 . 1 1 65 65 SER CB C 13 64.14 0.04 . 1 . . . . 52 . . . 5467 1 565 . 1 1 65 65 SER HB2 H 1 3.855 0.02 . 2 . . . . 52 . . . 5467 1 566 . 1 1 65 65 SER HB3 H 1 3.780 0.02 . 2 . . . . 52 . . . 5467 1 567 . 1 1 65 65 SER C C 13 173.86 0.04 . 1 . . . . 52 . . . 5467 1 568 . 1 1 66 66 LEU N N 15 123.37 0.03 . 1 . . . . 53 . . . 5467 1 569 . 1 1 66 66 LEU H H 1 8.678 0.02 . 1 . . . . 53 . . . 5467 1 570 . 1 1 66 66 LEU CA C 13 52.97 0.04 . 1 . . . . 53 . . . 5467 1 571 . 1 1 66 66 LEU HA H 1 4.767 0.02 . 1 . . . . 53 . . . 5467 1 572 . 1 1 66 66 LEU CB C 13 47.09 0.04 . 1 . . . . 53 . . . 5467 1 573 . 1 1 66 66 LEU HB2 H 1 1.354 0.02 . 2 . . . . 53 . . . 5467 1 574 . 1 1 66 66 LEU HB3 H 1 0.981 0.02 . 2 . . . . 53 . . . 5467 1 575 . 1 1 66 66 LEU CG C 13 33.27 0.04 . 1 . . . . 53 . . . 5467 1 576 . 1 1 66 66 LEU HG H 1 1.556 0.02 . 1 . . . . 53 . . . 5467 1 577 . 1 1 66 66 LEU HD11 H 1 0.707 0.02 . 2 . . . . 53 . . . 5467 1 578 . 1 1 66 66 LEU HD12 H 1 0.707 0.02 . 2 . . . . 53 . . . 5467 1 579 . 1 1 66 66 LEU HD13 H 1 0.707 0.02 . 2 . . . . 53 . . . 5467 1 580 . 1 1 66 66 LEU HD21 H 1 0.663 0.02 . 2 . . . . 53 . . . 5467 1 581 . 1 1 66 66 LEU HD22 H 1 0.663 0.02 . 2 . . . . 53 . . . 5467 1 582 . 1 1 66 66 LEU HD23 H 1 0.663 0.02 . 2 . . . . 53 . . . 5467 1 583 . 1 1 66 66 LEU CD1 C 13 24.15 0.04 . 1 . . . . 53 . . . 5467 1 584 . 1 1 66 66 LEU CD2 C 13 24.15 0.04 . 1 . . . . 53 . . . 5467 1 585 . 1 1 66 66 LEU C C 13 175.71 0.04 . 1 . . . . 53 . . . 5467 1 586 . 1 1 67 67 GLU N N 15 118.92 0.03 . 1 . . . . 54 . . . 5467 1 587 . 1 1 67 67 GLU H H 1 8.029 0.02 . 1 . . . . 54 . . . 5467 1 588 . 1 1 67 67 GLU CA C 13 54.73 0.04 . 1 . . . . 54 . . . 5467 1 589 . 1 1 67 67 GLU HA H 1 4.353 0.02 . 1 . . . . 54 . . . 5467 1 590 . 1 1 67 67 GLU CB C 13 31.80 0.04 . 1 . . . . 54 . . . 5467 1 591 . 1 1 67 67 GLU HB2 H 1 1.878 0.02 . 2 . . . . 54 . . . 5467 1 592 . 1 1 67 67 GLU HB3 H 1 1.554 0.02 . 2 . . . . 54 . . . 5467 1 593 . 1 1 67 67 GLU CG C 13 36.50 0.04 . 1 . . . . 54 . . . 5467 1 594 . 1 1 67 67 GLU HG2 H 1 2.260 0.02 . 2 . . . . 54 . . . 5467 1 595 . 1 1 67 67 GLU HG3 H 1 1.950 0.02 . 2 . . . . 54 . . . 5467 1 596 . 1 1 67 67 GLU C C 13 175.47 0.04 . 1 . . . . 54 . . . 5467 1 597 . 1 1 68 68 VAL N N 15 124.14 0.03 . 1 . . . . 55 . . . 5467 1 598 . 1 1 68 68 VAL H H 1 8.656 0.02 . 1 . . . . 55 . . . 5467 1 599 . 1 1 68 68 VAL CA C 13 63.43 0.04 . 1 . . . . 55 . . . 5467 1 600 . 1 1 68 68 VAL HA H 1 4.022 0.02 . 1 . . . . 55 . . . 5467 1 601 . 1 1 68 68 VAL CB C 13 31.21 0.04 . 1 . . . . 55 . . . 5467 1 602 . 1 1 68 68 VAL HB H 1 0.864 0.02 . 1 . . . . 55 . . . 5467 1 603 . 1 1 68 68 VAL HG11 H 1 0.591 0.02 . 2 . . . . 55 . . . 5467 1 604 . 1 1 68 68 VAL HG12 H 1 0.591 0.02 . 2 . . . . 55 . . . 5467 1 605 . 1 1 68 68 VAL HG13 H 1 0.591 0.02 . 2 . . . . 55 . . . 5467 1 606 . 1 1 68 68 VAL HG21 H 1 0.418 0.02 . 2 . . . . 55 . . . 5467 1 607 . 1 1 68 68 VAL HG22 H 1 0.418 0.02 . 2 . . . . 55 . . . 5467 1 608 . 1 1 68 68 VAL HG23 H 1 0.418 0.02 . 2 . . . . 55 . . . 5467 1 609 . 1 1 68 68 VAL CG1 C 13 20.62 0.04 . 1 . . . . 55 . . . 5467 1 610 . 1 1 68 68 VAL CG2 C 13 21.50 0.04 . 1 . . . . 55 . . . 5467 1 611 . 1 1 68 68 VAL C C 13 175.06 0.04 . 1 . . . . 55 . . . 5467 1 612 . 1 1 69 69 ILE N N 15 123.76 0.03 . 1 . . . . 56 . . . 5467 1 613 . 1 1 69 69 ILE H H 1 8.934 0.02 . 1 . . . . 56 . . . 5467 1 614 . 1 1 69 69 ILE CA C 13 59.15 0.04 . 1 . . . . 56 . . . 5467 1 615 . 1 1 69 69 ILE HA H 1 4.869 0.02 . 1 . . . . 56 . . . 5467 1 616 . 1 1 69 69 ILE CB C 13 38.57 0.04 . 1 . . . . 56 . . . 5467 1 617 . 1 1 69 69 ILE HB H 1 1.787 0.02 . 1 . . . . 56 . . . 5467 1 618 . 1 1 69 69 ILE HG21 H 1 0.642 0.02 . 1 . . . . 56 . . . 5467 1 619 . 1 1 69 69 ILE HG22 H 1 0.642 0.02 . 1 . . . . 56 . . . 5467 1 620 . 1 1 69 69 ILE HG23 H 1 0.642 0.02 . 1 . . . . 56 . . . 5467 1 621 . 1 1 69 69 ILE CG2 C 13 17.39 0.04 . 1 . . . . 56 . . . 5467 1 622 . 1 1 69 69 ILE CG1 C 13 26.80 0.04 . 1 . . . . 56 . . . 5467 1 623 . 1 1 69 69 ILE HG12 H 1 1.077 0.02 . 2 . . . . 56 . . . 5467 1 624 . 1 1 69 69 ILE HG13 H 1 0.940 0.02 . 2 . . . . 56 . . . 5467 1 625 . 1 1 69 69 ILE HD11 H 1 0.326 0.02 . 1 . . . . 56 . . . 5467 1 626 . 1 1 69 69 ILE HD12 H 1 0.326 0.02 . 1 . . . . 56 . . . 5467 1 627 . 1 1 69 69 ILE HD13 H 1 0.326 0.02 . 1 . . . . 56 . . . 5467 1 628 . 1 1 69 69 ILE CD1 C 13 11.51 0.04 . 1 . . . . 56 . . . 5467 1 629 . 1 1 69 69 ILE C C 13 175.60 0.04 . 1 . . . . 56 . . . 5467 1 630 . 1 1 70 70 GLN N N 15 118.14 0.03 . 1 . . . . 57 . . . 5467 1 631 . 1 1 70 70 GLN H H 1 7.647 0.02 . 1 . . . . 57 . . . 5467 1 632 . 1 1 70 70 GLN CA C 13 55.91 0.04 . 1 . . . . 57 . . . 5467 1 633 . 1 1 70 70 GLN HA H 1 4.739 0.02 . 1 . . . . 57 . . . 5467 1 634 . 1 1 70 70 GLN CB C 13 34.74 0.04 . 1 . . . . 57 . . . 5467 1 635 . 1 1 70 70 GLN HB2 H 1 2.367 0.02 . 2 . . . . 57 . . . 5467 1 636 . 1 1 70 70 GLN HB3 H 1 2.189 0.02 . 2 . . . . 57 . . . 5467 1 637 . 1 1 70 70 GLN CD C 13 180.25 0.04 . 1 . . . . 57 . . . 5467 1 638 . 1 1 70 70 GLN NE2 N 15 111.76 0.03 . 1 . . . . 57 . . . 5467 1 639 . 1 1 70 70 GLN HE21 H 1 7.522 0.02 . 2 . . . . 57 . . . 5467 1 640 . 1 1 70 70 GLN HE22 H 1 6.840 0.02 . 2 . . . . 57 . . . 5467 1 641 . 1 1 70 70 GLN C C 13 175.54 0.04 . 1 . . . . 57 . . . 5467 1 642 . 1 1 71 71 THR CA C 13 58.26 0.04 . 1 . . . . 58 . . . 5467 1 643 . 1 1 71 71 THR HA H 1 4.606 0.02 . 1 . . . . 58 . . . 5467 1 644 . 1 1 71 71 THR CB C 13 66.50 0.04 . 1 . . . . 58 . . . 5467 1 645 . 1 1 71 71 THR HB H 1 4.383 0.02 . 1 . . . . 58 . . . 5467 1 646 . 1 1 71 71 THR HG21 H 1 1.288 0.02 . 1 . . . . 58 . . . 5467 1 647 . 1 1 71 71 THR HG22 H 1 1.288 0.02 . 1 . . . . 58 . . . 5467 1 648 . 1 1 71 71 THR HG23 H 1 1.288 0.02 . 1 . . . . 58 . . . 5467 1 649 . 1 1 71 71 THR CG2 C 13 21.79 0.04 . 1 . . . . 58 . . . 5467 1 650 . 1 1 71 71 THR C C 13 175.64 0.04 . 1 . . . . 58 . . . 5467 1 651 . 1 1 72 72 THR N N 15 119.69 0.03 . 1 . . . . 59 . . . 5467 1 652 . 1 1 72 72 THR H H 1 7.690 0.02 . 1 . . . . 59 . . . 5467 1 653 . 1 1 72 72 THR CA C 13 68.56 0.04 . 1 . . . . 59 . . . 5467 1 654 . 1 1 72 72 THR HA H 1 3.561 0.02 . 1 . . . . 59 . . . 5467 1 655 . 1 1 72 72 THR CB C 13 69.44 0.04 . 1 . . . . 59 . . . 5467 1 656 . 1 1 72 72 THR HB H 1 3.813 0.02 . 1 . . . . 59 . . . 5467 1 657 . 1 1 72 72 THR HG21 H 1 1.184 0.02 . 1 . . . . 59 . . . 5467 1 658 . 1 1 72 72 THR HG22 H 1 1.184 0.02 . 1 . . . . 59 . . . 5467 1 659 . 1 1 72 72 THR HG23 H 1 1.184 0.02 . 1 . . . . 59 . . . 5467 1 660 . 1 1 72 72 THR CG2 C 13 20.92 0.04 . 1 . . . . 59 . . . 5467 1 661 . 1 1 72 72 THR C C 13 174.03 0.04 . 1 . . . . 59 . . . 5467 1 662 . 1 1 73 73 ASP N N 15 115.82 0.03 . 1 . . . . 60 . . . 5467 1 663 . 1 1 73 73 ASP H H 1 8.483 0.02 . 1 . . . . 60 . . . 5467 1 664 . 1 1 73 73 ASP CA C 13 53.85 0.04 . 1 . . . . 60 . . . 5467 1 665 . 1 1 73 73 ASP HA H 1 4.681 0.02 . 1 . . . . 60 . . . 5467 1 666 . 1 1 73 73 ASP CB C 13 40.62 0.04 . 1 . . . . 60 . . . 5467 1 667 . 1 1 73 73 ASP HB2 H 1 3.101 0.02 . 2 . . . . 60 . . . 5467 1 668 . 1 1 73 73 ASP HB3 H 1 2.990 0.02 . 2 . . . . 60 . . . 5467 1 669 . 1 1 73 73 ASP C C 13 175.29 0.04 . 1 . . . . 60 . . . 5467 1 670 . 1 1 74 74 ASP N N 15 115.24 0.03 . 1 . . . . 61 . . . 5467 1 671 . 1 1 74 74 ASP H H 1 8.539 0.02 . 1 . . . . 61 . . . 5467 1 672 . 1 1 74 74 ASP CA C 13 56.20 0.04 . 1 . . . . 61 . . . 5467 1 673 . 1 1 74 74 ASP HA H 1 4.414 0.02 . 1 . . . . 61 . . . 5467 1 674 . 1 1 74 74 ASP CB C 13 40.03 0.04 . 1 . . . . 61 . . . 5467 1 675 . 1 1 74 74 ASP HB2 H 1 3.025 0.02 . 2 . . . . 61 . . . 5467 1 676 . 1 1 74 74 ASP HB3 H 1 2.730 0.02 . 2 . . . . 61 . . . 5467 1 677 . 1 1 74 74 ASP C C 13 176.47 0.04 . 1 . . . . 61 . . . 5467 1 678 . 1 1 75 75 THR N N 15 113.50 0.03 . 1 . . . . 62 . . . 5467 1 679 . 1 1 75 75 THR H H 1 9.719 0.02 . 1 . . . . 62 . . . 5467 1 680 . 1 1 75 75 THR CA C 13 62.97 0.04 . 1 . . . . 62 . . . 5467 1 681 . 1 1 75 75 THR HA H 1 4.496 0.02 . 1 . . . . 62 . . . 5467 1 682 . 1 1 75 75 THR CB C 13 70.91 0.04 . 1 . . . . 62 . . . 5467 1 683 . 1 1 75 75 THR HB H 1 4.132 0.02 . 1 . . . . 62 . . . 5467 1 684 . 1 1 75 75 THR HG21 H 1 1.129 0.02 . 1 . . . . 62 . . . 5467 1 685 . 1 1 75 75 THR HG22 H 1 1.129 0.02 . 1 . . . . 62 . . . 5467 1 686 . 1 1 75 75 THR HG23 H 1 1.129 0.02 . 1 . . . . 62 . . . 5467 1 687 . 1 1 75 75 THR CG2 C 13 20.62 0.04 . 1 . . . . 62 . . . 5467 1 688 . 1 1 75 75 THR C C 13 175.01 0.04 . 1 . . . . 62 . . . 5467 1 689 . 1 1 76 76 LYS N N 15 124.53 0.03 . 1 . . . . 63 . . . 5467 1 690 . 1 1 76 76 LYS H H 1 8.728 0.02 . 1 . . . . 63 . . . 5467 1 691 . 1 1 76 76 LYS CA C 13 55.32 0.04 . 1 . . . . 63 . . . 5467 1 692 . 1 1 76 76 LYS HA H 1 5.253 0.02 . 1 . . . . 63 . . . 5467 1 693 . 1 1 76 76 LYS CB C 13 36.50 0.04 . 1 . . . . 63 . . . 5467 1 694 . 1 1 76 76 LYS HB2 H 1 1.717 0.02 . 2 . . . . 63 . . . 5467 1 695 . 1 1 76 76 LYS HB3 H 1 1.521 0.02 . 2 . . . . 63 . . . 5467 1 696 . 1 1 76 76 LYS C C 13 171.63 0.04 . 1 . . . . 63 . . . 5467 1 697 . 1 1 77 77 VAL N N 15 108.47 0.03 . 1 . . . . 64 . . . 5467 1 698 . 1 1 77 77 VAL H H 1 8.459 0.02 . 1 . . . . 64 . . . 5467 1 699 . 1 1 77 77 VAL CA C 13 58.85 0.04 . 1 . . . . 64 . . . 5467 1 700 . 1 1 77 77 VAL HA H 1 4.975 0.02 . 1 . . . . 64 . . . 5467 1 701 . 1 1 77 77 VAL CB C 13 34.45 0.04 . 1 . . . . 64 . . . 5467 1 702 . 1 1 77 77 VAL HB H 1 2.419 0.02 . 1 . . . . 64 . . . 5467 1 703 . 1 1 77 77 VAL HG11 H 1 0.995 0.02 . 2 . . . . 64 . . . 5467 1 704 . 1 1 77 77 VAL HG12 H 1 0.995 0.02 . 2 . . . . 64 . . . 5467 1 705 . 1 1 77 77 VAL HG13 H 1 0.995 0.02 . 2 . . . . 64 . . . 5467 1 706 . 1 1 77 77 VAL HG21 H 1 0.735 0.02 . 2 . . . . 64 . . . 5467 1 707 . 1 1 77 77 VAL HG22 H 1 0.735 0.02 . 2 . . . . 64 . . . 5467 1 708 . 1 1 77 77 VAL HG23 H 1 0.735 0.02 . 2 . . . . 64 . . . 5467 1 709 . 1 1 77 77 VAL CG1 C 13 22.68 0.04 . 1 . . . . 64 . . . 5467 1 710 . 1 1 77 77 VAL CG2 C 13 19.45 0.04 . 1 . . . . 64 . . . 5467 1 711 . 1 1 77 77 VAL C C 13 173.77 0.04 . 1 . . . . 64 . . . 5467 1 712 . 1 1 78 78 LEU N N 15 126.08 0.03 . 1 . . . . 65 . . . 5467 1 713 . 1 1 78 78 LEU H H 1 8.784 0.02 . 1 . . . . 65 . . . 5467 1 714 . 1 1 78 78 LEU CA C 13 55.32 0.04 . 1 . . . . 65 . . . 5467 1 715 . 1 1 78 78 LEU HA H 1 4.663 0.02 . 1 . . . . 65 . . . 5467 1 716 . 1 1 78 78 LEU CB C 13 44.15 0.04 . 1 . . . . 65 . . . 5467 1 717 . 1 1 78 78 LEU HB2 H 1 2.035 0.02 . 2 . . . . 65 . . . 5467 1 718 . 1 1 78 78 LEU HB3 H 1 1.651 0.02 . 2 . . . . 65 . . . 5467 1 719 . 1 1 78 78 LEU CG C 13 27.68 0.04 . 1 . . . . 65 . . . 5467 1 720 . 1 1 78 78 LEU HG H 1 1.093 0.02 . 1 . . . . 65 . . . 5467 1 721 . 1 1 78 78 LEU HD11 H 1 0.088 0.02 . 2 . . . . 65 . . . 5467 1 722 . 1 1 78 78 LEU HD12 H 1 0.088 0.02 . 2 . . . . 65 . . . 5467 1 723 . 1 1 78 78 LEU HD13 H 1 0.088 0.02 . 2 . . . . 65 . . . 5467 1 724 . 1 1 78 78 LEU HD21 H 1 0.570 0.02 . 2 . . . . 65 . . . 5467 1 725 . 1 1 78 78 LEU HD22 H 1 0.570 0.02 . 2 . . . . 65 . . . 5467 1 726 . 1 1 78 78 LEU HD23 H 1 0.570 0.02 . 2 . . . . 65 . . . 5467 1 727 . 1 1 78 78 LEU CD1 C 13 22.39 0.04 . 1 . . . . 65 . . . 5467 1 728 . 1 1 78 78 LEU CD2 C 13 25.03 0.04 . 1 . . . . 65 . . . 5467 1 729 . 1 1 78 78 LEU C C 13 175.98 0.04 . 1 . . . . 65 . . . 5467 1 730 . 1 1 79 79 CYS N N 15 124.14 0.03 . 1 . . . . 66 . . . 5467 1 731 . 1 1 79 79 CYS H H 1 8.748 0.02 . 1 . . . . 66 . . . 5467 1 732 . 1 1 79 79 CYS CA C 13 57.38 0.04 . 1 . . . . 66 . . . 5467 1 733 . 1 1 79 79 CYS HA H 1 5.484 0.02 . 1 . . . . 66 . . . 5467 1 734 . 1 1 79 79 CYS CB C 13 33.85 0.04 . 1 . . . . 66 . . . 5467 1 735 . 1 1 79 79 CYS HB2 H 1 2.538 0.02 . 2 . . . . 66 . . . 5467 1 736 . 1 1 79 79 CYS HB3 H 1 2.481 0.02 . 2 . . . . 66 . . . 5467 1 737 . 1 1 79 79 CYS C C 13 171.50 0.04 . 1 . . . . 66 . . . 5467 1 738 . 1 1 80 80 ARG N N 15 118.53 0.03 . 1 . . . . 67 . . . 5467 1 739 . 1 1 80 80 ARG H H 1 8.782 0.02 . 1 . . . . 67 . . . 5467 1 740 . 1 1 80 80 ARG CA C 13 53.26 0.04 . 1 . . . . 67 . . . 5467 1 741 . 1 1 80 80 ARG HA H 1 5.101 0.02 . 1 . . . . 67 . . . 5467 1 742 . 1 1 80 80 ARG CB C 13 33.85 0.04 . 1 . . . . 67 . . . 5467 1 743 . 1 1 80 80 ARG HB2 H 1 1.051 0.02 . 2 . . . . 67 . . . 5467 1 744 . 1 1 80 80 ARG HB3 H 1 0.653 0.02 . 2 . . . . 67 . . . 5467 1 745 . 1 1 80 80 ARG CG C 13 25.03 0.04 . 1 . . . . 67 . . . 5467 1 746 . 1 1 80 80 ARG HG2 H 1 1.358 0.02 . 2 . . . . 67 . . . 5467 1 747 . 1 1 80 80 ARG HG3 H 1 0.428 0.02 . 2 . . . . 67 . . . 5467 1 748 . 1 1 80 80 ARG CD C 13 43.55 0.04 . 1 . . . . 67 . . . 5467 1 749 . 1 1 80 80 ARG HD2 H 1 2.528 0.02 . 2 . . . . 67 . . . 5467 1 750 . 1 1 80 80 ARG HD3 H 1 2.362 0.02 . 2 . . . . 67 . . . 5467 1 751 . 1 1 80 80 ARG C C 13 175.77 0.04 . 1 . . . . 67 . . . 5467 1 752 . 1 1 81 81 ASN N N 15 123.37 0.03 . 1 . . . . 68 . . . 5467 1 753 . 1 1 81 81 ASN H H 1 8.265 0.02 . 1 . . . . 68 . . . 5467 1 754 . 1 1 81 81 ASN CA C 13 50.03 0.04 . 1 . . . . 68 . . . 5467 1 755 . 1 1 81 81 ASN HA H 1 4.883 0.02 . 1 . . . . 68 . . . 5467 1 756 . 1 1 81 81 ASN CB C 13 39.44 0.04 . 1 . . . . 68 . . . 5467 1 757 . 1 1 81 81 ASN HB2 H 1 3.622 0.02 . 2 . . . . 68 . . . 5467 1 758 . 1 1 81 81 ASN HB3 H 1 2.496 0.02 . 2 . . . . 68 . . . 5467 1 759 . 1 1 81 81 ASN CG C 13 176.36 0.04 . 1 . . . . 68 . . . 5467 1 760 . 1 1 81 81 ASN ND2 N 15 112.92 0.03 . 1 . . . . 68 . . . 5467 1 761 . 1 1 81 81 ASN HD21 H 1 8.788 0.02 . 2 . . . . 68 . . . 5467 1 762 . 1 1 81 81 ASN HD22 H 1 6.392 0.02 . 2 . . . . 68 . . . 5467 1 763 . 1 1 81 81 ASN C C 13 177.90 0.04 . 1 . . . . 68 . . . 5467 1 764 . 1 1 82 82 GLU N N 15 119.31 0.03 . 1 . . . . 69 . . . 5467 1 765 . 1 1 82 82 GLU H H 1 9.143 0.02 . 1 . . . . 69 . . . 5467 1 766 . 1 1 82 82 GLU CA C 13 59.15 0.04 . 1 . . . . 69 . . . 5467 1 767 . 1 1 82 82 GLU HA H 1 3.913 0.02 . 1 . . . . 69 . . . 5467 1 768 . 1 1 82 82 GLU CB C 13 29.15 0.04 . 1 . . . . 69 . . . 5467 1 769 . 1 1 82 82 GLU HB2 H 1 2.016 0.02 . 1 . . . . 69 . . . 5467 1 770 . 1 1 82 82 GLU HB3 H 1 2.016 0.02 . 1 . . . . 69 . . . 5467 1 771 . 1 1 82 82 GLU CG C 13 36.49 0.04 . 1 . . . . 69 . . . 5467 1 772 . 1 1 82 82 GLU HG2 H 1 2.335 0.02 . 2 . . . . 69 . . . 5467 1 773 . 1 1 82 82 GLU HG3 H 1 2.217 0.02 . 2 . . . . 69 . . . 5467 1 774 . 1 1 82 82 GLU C C 13 177.57 0.04 . 1 . . . . 69 . . . 5467 1 775 . 1 1 83 83 GLU N N 15 116.60 0.03 . 1 . . . . 70 . . . 5467 1 776 . 1 1 83 83 GLU H H 1 7.339 0.02 . 1 . . . . 70 . . . 5467 1 777 . 1 1 83 83 GLU CA C 13 56.50 0.04 . 1 . . . . 70 . . . 5467 1 778 . 1 1 83 83 GLU HA H 1 4.202 0.02 . 1 . . . . 70 . . . 5467 1 779 . 1 1 83 83 GLU CB C 13 30.03 0.04 . 1 . . . . 70 . . . 5467 1 780 . 1 1 83 83 GLU HB2 H 1 2.077 0.02 . 2 . . . . 70 . . . 5467 1 781 . 1 1 83 83 GLU HB3 H 1 1.902 0.02 . 2 . . . . 70 . . . 5467 1 782 . 1 1 83 83 GLU CG C 13 33.86 0.04 . 1 . . . . 70 . . . 5467 1 783 . 1 1 83 83 GLU HG2 H 1 2.391 0.02 . 1 . . . . 70 . . . 5467 1 784 . 1 1 83 83 GLU HG3 H 1 2.391 0.02 . 1 . . . . 70 . . . 5467 1 785 . 1 1 83 83 GLU C C 13 176.43 0.04 . 1 . . . . 70 . . . 5467 1 786 . 1 1 84 84 GLY N N 15 107.50 0.03 . 1 . . . . 71 . . . 5467 1 787 . 1 1 84 84 GLY H H 1 7.944 0.02 . 1 . . . . 71 . . . 5467 1 788 . 1 1 84 84 GLY CA C 13 45.03 0.04 . 1 . . . . 71 . . . 5467 1 789 . 1 1 84 84 GLY HA2 H 1 4.026 0.02 . 2 . . . . 71 . . . 5467 1 790 . 1 1 84 84 GLY HA3 H 1 3.101 0.02 . 2 . . . . 71 . . . 5467 1 791 . 1 1 84 84 GLY C C 13 173.19 0.04 . 1 . . . . 71 . . . 5467 1 792 . 1 1 85 85 LYS N N 15 118.92 0.03 . 1 . . . . 72 . . . 5467 1 793 . 1 1 85 85 LYS H H 1 7.630 0.02 . 1 . . . . 72 . . . 5467 1 794 . 1 1 85 85 LYS CA C 13 55.03 0.04 . 1 . . . . 72 . . . 5467 1 795 . 1 1 85 85 LYS HA H 1 4.311 0.02 . 1 . . . . 72 . . . 5467 1 796 . 1 1 85 85 LYS CB C 13 32.97 0.04 . 1 . . . . 72 . . . 5467 1 797 . 1 1 85 85 LYS HB2 H 1 1.628 0.02 . 2 . . . . 72 . . . 5467 1 798 . 1 1 85 85 LYS HB3 H 1 1.417 0.02 . 2 . . . . 72 . . . 5467 1 799 . 1 1 85 85 LYS C C 13 174.79 0.04 . 1 . . . . 72 . . . 5467 1 800 . 1 1 86 86 TYR N N 15 116.98 0.03 . 1 . . . . 73 . . . 5467 1 801 . 1 1 86 86 TYR H H 1 8.010 0.02 . 1 . . . . 73 . . . 5467 1 802 . 1 1 86 86 TYR CA C 13 55.91 0.04 . 1 . . . . 73 . . . 5467 1 803 . 1 1 86 86 TYR HA H 1 5.398 0.02 . 1 . . . . 73 . . . 5467 1 804 . 1 1 86 86 TYR CB C 13 43.56 0.04 . 1 . . . . 73 . . . 5467 1 805 . 1 1 86 86 TYR HB2 H 1 2.428 0.02 . 2 . . . . 73 . . . 5467 1 806 . 1 1 86 86 TYR HB3 H 1 1.897 0.02 . 2 . . . . 73 . . . 5467 1 807 . 1 1 86 86 TYR HD1 H 1 6.300 0.02 . 1 . . . . 73 . . . 5467 1 808 . 1 1 86 86 TYR HD2 H 1 6.300 0.02 . 1 . . . . 73 . . . 5467 1 809 . 1 1 86 86 TYR HE1 H 1 5.989 0.02 . 1 . . . . 73 . . . 5467 1 810 . 1 1 86 86 TYR HE2 H 1 5.989 0.02 . 1 . . . . 73 . . . 5467 1 811 . 1 1 86 86 TYR CD1 C 13 133.25 0.04 . 1 . . . . 73 . . . 5467 1 812 . 1 1 86 86 TYR CE1 C 13 116.78 0.04 . 1 . . . . 73 . . . 5467 1 813 . 1 1 86 86 TYR C C 13 177.57 0.04 . 1 . . . . 73 . . . 5467 1 814 . 1 1 87 87 GLY N N 15 104.79 0.03 . 1 . . . . 74 . . . 5467 1 815 . 1 1 87 87 GLY H H 1 8.431 0.02 . 1 . . . . 74 . . . 5467 1 816 . 1 1 87 87 GLY CA C 13 45.77 0.04 . 1 . . . . 74 . . . 5467 1 817 . 1 1 87 87 GLY HA2 H 1 3.933 0.02 . 2 . . . . 74 . . . 5467 1 818 . 1 1 87 87 GLY HA3 H 1 3.809 0.02 . 2 . . . . 74 . . . 5467 1 819 . 1 1 87 87 GLY C C 13 172.03 0.04 . 1 . . . . 74 . . . 5467 1 820 . 1 1 88 88 TYR N N 15 120.08 0.03 . 1 . . . . 75 . . . 5467 1 821 . 1 1 88 88 TYR H H 1 9.394 0.02 . 1 . . . . 75 . . . 5467 1 822 . 1 1 88 88 TYR CA C 13 58.07 0.04 . 1 . . . . 75 . . . 5467 1 823 . 1 1 88 88 TYR HA H 1 5.600 0.02 . 1 . . . . 75 . . . 5467 1 824 . 1 1 88 88 TYR CB C 13 40.03 0.04 . 1 . . . . 75 . . . 5467 1 825 . 1 1 88 88 TYR HB2 H 1 3.256 0.02 . 2 . . . . 75 . . . 5467 1 826 . 1 1 88 88 TYR HB3 H 1 2.977 0.02 . 2 . . . . 75 . . . 5467 1 827 . 1 1 88 88 TYR HD1 H 1 7.098 0.02 . 1 . . . . 75 . . . 5467 1 828 . 1 1 88 88 TYR HD2 H 1 7.098 0.02 . 1 . . . . 75 . . . 5467 1 829 . 1 1 88 88 TYR HE1 H 1 7.029 0.02 . 1 . . . . 75 . . . 5467 1 830 . 1 1 88 88 TYR HE2 H 1 7.029 0.02 . 1 . . . . 75 . . . 5467 1 831 . 1 1 88 88 TYR CD1 C 13 132.66 0.04 . 1 . . . . 75 . . . 5467 1 832 . 1 1 88 88 TYR CE1 C 13 118.55 0.04 . 1 . . . . 75 . . . 5467 1 833 . 1 1 88 88 TYR C C 13 177.66 0.04 . 1 . . . . 75 . . . 5467 1 834 . 1 1 89 89 VAL N N 15 121.43 0.03 . 1 . . . . 76 . . . 5467 1 835 . 1 1 89 89 VAL H H 1 9.384 0.02 . 1 . . . . 76 . . . 5467 1 836 . 1 1 89 89 VAL CA C 13 61.79 0.04 . 1 . . . . 76 . . . 5467 1 837 . 1 1 89 89 VAL HA H 1 4.309 0.02 . 1 . . . . 76 . . . 5467 1 838 . 1 1 89 89 VAL CB C 13 36.50 0.04 . 1 . . . . 76 . . . 5467 1 839 . 1 1 89 89 VAL HB H 1 1.881 0.02 . 1 . . . . 76 . . . 5467 1 840 . 1 1 89 89 VAL HG11 H 1 1.182 0.02 . 2 . . . . 76 . . . 5467 1 841 . 1 1 89 89 VAL HG12 H 1 1.182 0.02 . 2 . . . . 76 . . . 5467 1 842 . 1 1 89 89 VAL HG13 H 1 1.182 0.02 . 2 . . . . 76 . . . 5467 1 843 . 1 1 89 89 VAL HG21 H 1 0.938 0.02 . 2 . . . . 76 . . . 5467 1 844 . 1 1 89 89 VAL HG22 H 1 0.938 0.02 . 2 . . . . 76 . . . 5467 1 845 . 1 1 89 89 VAL HG23 H 1 0.938 0.02 . 2 . . . . 76 . . . 5467 1 846 . 1 1 89 89 VAL CG1 C 13 21.21 0.04 . 1 . . . . 76 . . . 5467 1 847 . 1 1 89 89 VAL CG2 C 13 24.15 0.04 . 1 . . . . 76 . . . 5467 1 848 . 1 1 89 89 VAL C C 13 175.25 0.04 . 1 . . . . 76 . . . 5467 1 849 . 1 1 90 90 LEU N N 15 126.27 0.03 . 1 . . . . 77 . . . 5467 1 850 . 1 1 90 90 LEU H H 1 8.053 0.02 . 1 . . . . 77 . . . 5467 1 851 . 1 1 90 90 LEU CA C 13 55.62 0.04 . 1 . . . . 77 . . . 5467 1 852 . 1 1 90 90 LEU HA H 1 4.352 0.02 . 1 . . . . 77 . . . 5467 1 853 . 1 1 90 90 LEU CB C 13 41.50 0.04 . 1 . . . . 77 . . . 5467 1 854 . 1 1 90 90 LEU HB2 H 1 1.329 0.02 . 2 . . . . 77 . . . 5467 1 855 . 1 1 90 90 LEU HB3 H 1 1.027 0.02 . 2 . . . . 77 . . . 5467 1 856 . 1 1 90 90 LEU CG C 13 26.80 0.04 . 1 . . . . 77 . . . 5467 1 857 . 1 1 90 90 LEU HG H 1 1.635 0.02 . 1 . . . . 77 . . . 5467 1 858 . 1 1 90 90 LEU HD11 H 1 0.654 0.02 . 2 . . . . 77 . . . 5467 1 859 . 1 1 90 90 LEU HD12 H 1 0.654 0.02 . 2 . . . . 77 . . . 5467 1 860 . 1 1 90 90 LEU HD13 H 1 0.654 0.02 . 2 . . . . 77 . . . 5467 1 861 . 1 1 90 90 LEU HD21 H 1 0.793 0.02 . 2 . . . . 77 . . . 5467 1 862 . 1 1 90 90 LEU HD22 H 1 0.793 0.02 . 2 . . . . 77 . . . 5467 1 863 . 1 1 90 90 LEU HD23 H 1 0.793 0.02 . 2 . . . . 77 . . . 5467 1 864 . 1 1 90 90 LEU CD1 C 13 25.03 0.04 . 1 . . . . 77 . . . 5467 1 865 . 1 1 90 90 LEU CD2 C 13 22.97 0.04 . 1 . . . . 77 . . . 5467 1 866 . 1 1 90 90 LEU C C 13 178.58 0.04 . 1 . . . . 77 . . . 5467 1 867 . 1 1 91 91 ARG N N 15 122.21 0.03 . 1 . . . . 78 . . . 5467 1 868 . 1 1 91 91 ARG H H 1 8.724 0.02 . 1 . . . . 78 . . . 5467 1 869 . 1 1 91 91 ARG CA C 13 59.38 0.04 . 1 . . . . 78 . . . 5467 1 870 . 1 1 91 91 ARG HA H 1 3.826 0.02 . 1 . . . . 78 . . . 5467 1 871 . 1 1 91 91 ARG CB C 13 30.03 0.04 . 1 . . . . 78 . . . 5467 1 872 . 1 1 91 91 ARG HB2 H 1 1.926 0.02 . 2 . . . . 78 . . . 5467 1 873 . 1 1 91 91 ARG HB3 H 1 1.665 0.02 . 2 . . . . 78 . . . 5467 1 874 . 1 1 91 91 ARG CG C 13 24.45 0.04 . 1 . . . . 78 . . . 5467 1 875 . 1 1 91 91 ARG HG2 H 1 1.461 0.02 . 2 . . . . 78 . . . 5467 1 876 . 1 1 91 91 ARG HG3 H 1 1.305 0.02 . 2 . . . . 78 . . . 5467 1 877 . 1 1 91 91 ARG CD C 13 43.56 0.04 . 1 . . . . 78 . . . 5467 1 878 . 1 1 91 91 ARG HD2 H 1 2.928 0.02 . 1 . . . . 78 . . . 5467 1 879 . 1 1 91 91 ARG HD3 H 1 2.928 0.02 . 1 . . . . 78 . . . 5467 1 880 . 1 1 91 91 ARG C C 13 179.16 0.04 . 1 . . . . 78 . . . 5467 1 881 . 1 1 92 92 SER N N 15 111.76 0.03 . 1 . . . . 79 . . . 5467 1 882 . 1 1 92 92 SER H H 1 8.144 0.02 . 1 . . . . 79 . . . 5467 1 883 . 1 1 92 92 SER CA C 13 59.75 0.04 . 1 . . . . 79 . . . 5467 1 884 . 1 1 92 92 SER HA H 1 4.246 0.02 . 1 . . . . 79 . . . 5467 1 885 . 1 1 92 92 SER CB C 13 62.67 0.04 . 1 . . . . 79 . . . 5467 1 886 . 1 1 92 92 SER HB2 H 1 3.963 0.02 . 2 . . . . 79 . . . 5467 1 887 . 1 1 92 92 SER HB3 H 1 3.770 0.02 . 2 . . . . 79 . . . 5467 1 888 . 1 1 92 92 SER C C 13 175.85 0.04 . 1 . . . . 79 . . . 5467 1 889 . 1 1 93 93 TYR N N 15 120.85 0.03 . 1 . . . . 80 . . . 5467 1 890 . 1 1 93 93 TYR H H 1 7.744 0.02 . 1 . . . . 80 . . . 5467 1 891 . 1 1 93 93 TYR CA C 13 55.62 0.04 . 1 . . . . 80 . . . 5467 1 892 . 1 1 93 93 TYR HA H 1 4.862 0.02 . 1 . . . . 80 . . . 5467 1 893 . 1 1 93 93 TYR CB C 13 37.38 0.04 . 1 . . . . 80 . . . 5467 1 894 . 1 1 93 93 TYR HB2 H 1 3.333 0.02 . 1 . . . . 80 . . . 5467 1 895 . 1 1 93 93 TYR HB3 H 1 3.333 0.02 . 1 . . . . 80 . . . 5467 1 896 . 1 1 93 93 TYR HD1 H 1 7.100 0.02 . 1 . . . . 80 . . . 5467 1 897 . 1 1 93 93 TYR HD2 H 1 7.100 0.02 . 1 . . . . 80 . . . 5467 1 898 . 1 1 93 93 TYR HE1 H 1 6.951 0.02 . 1 . . . . 80 . . . 5467 1 899 . 1 1 93 93 TYR HE2 H 1 6.951 0.02 . 1 . . . . 80 . . . 5467 1 900 . 1 1 93 93 TYR CD1 C 13 131.49 0.04 . 1 . . . . 80 . . . 5467 1 901 . 1 1 93 93 TYR CE1 C 13 118.55 0.04 . 1 . . . . 80 . . . 5467 1 902 . 1 1 93 93 TYR C C 13 175.21 0.04 . 1 . . . . 80 . . . 5467 1 903 . 1 1 94 94 LEU N N 15 118.34 0.03 . 1 . . . . 81 . . . 5467 1 904 . 1 1 94 94 LEU H H 1 7.611 0.02 . 1 . . . . 81 . . . 5467 1 905 . 1 1 94 94 LEU CA C 13 53.85 0.04 . 1 . . . . 81 . . . 5467 1 906 . 1 1 94 94 LEU HA H 1 4.998 0.02 . 1 . . . . 81 . . . 5467 1 907 . 1 1 94 94 LEU CB C 13 42.97 0.04 . 1 . . . . 81 . . . 5467 1 908 . 1 1 94 94 LEU HB2 H 1 1.941 0.02 . 2 . . . . 81 . . . 5467 1 909 . 1 1 94 94 LEU HB3 H 1 1.613 0.02 . 2 . . . . 81 . . . 5467 1 910 . 1 1 94 94 LEU CG C 13 26.21 0.04 . 1 . . . . 81 . . . 5467 1 911 . 1 1 94 94 LEU HG H 1 1.875 0.02 . 1 . . . . 81 . . . 5467 1 912 . 1 1 94 94 LEU HD11 H 1 0.787 0.02 . 2 . . . . 81 . . . 5467 1 913 . 1 1 94 94 LEU HD12 H 1 0.787 0.02 . 2 . . . . 81 . . . 5467 1 914 . 1 1 94 94 LEU HD13 H 1 0.787 0.02 . 2 . . . . 81 . . . 5467 1 915 . 1 1 94 94 LEU HD21 H 1 0.703 0.02 . 2 . . . . 81 . . . 5467 1 916 . 1 1 94 94 LEU HD22 H 1 0.703 0.02 . 2 . . . . 81 . . . 5467 1 917 . 1 1 94 94 LEU HD23 H 1 0.703 0.02 . 2 . . . . 81 . . . 5467 1 918 . 1 1 94 94 LEU CD1 C 13 25.62 0.04 . 1 . . . . 81 . . . 5467 1 919 . 1 1 94 94 LEU CD2 C 13 23.27 0.04 . 1 . . . . 81 . . . 5467 1 920 . 1 1 94 94 LEU C C 13 177.39 0.04 . 1 . . . . 81 . . . 5467 1 921 . 1 1 95 95 ALA N N 15 123.76 0.03 . 1 . . . . 82 . . . 5467 1 922 . 1 1 95 95 ALA H H 1 8.484 0.02 . 1 . . . . 82 . . . 5467 1 923 . 1 1 95 95 ALA CA C 13 52.38 0.04 . 1 . . . . 82 . . . 5467 1 924 . 1 1 95 95 ALA HA H 1 4.272 0.02 . 1 . . . . 82 . . . 5467 1 925 . 1 1 95 95 ALA HB1 H 1 1.342 0.02 . 1 . . . . 82 . . . 5467 1 926 . 1 1 95 95 ALA HB2 H 1 1.342 0.02 . 1 . . . . 82 . . . 5467 1 927 . 1 1 95 95 ALA HB3 H 1 1.342 0.02 . 1 . . . . 82 . . . 5467 1 928 . 1 1 95 95 ALA CB C 13 19.45 0.04 . 1 . . . . 82 . . . 5467 1 929 . 1 1 95 95 ALA C C 13 177.51 0.04 . 1 . . . . 82 . . . 5467 1 930 . 1 1 96 96 ASP N N 15 119.69 0.03 . 1 . . . . 83 . . . 5467 1 931 . 1 1 96 96 ASP H H 1 8.247 0.02 . 1 . . . . 83 . . . 5467 1 932 . 1 1 96 96 ASP CA C 13 54.44 0.04 . 1 . . . . 83 . . . 5467 1 933 . 1 1 96 96 ASP HA H 1 4.597 0.02 . 1 . . . . 83 . . . 5467 1 934 . 1 1 96 96 ASP CB C 13 41.50 0.04 . 1 . . . . 83 . . . 5467 1 935 . 1 1 96 96 ASP HB2 H 1 2.641 0.02 . 2 . . . . 83 . . . 5467 1 936 . 1 1 96 96 ASP HB3 H 1 2.594 0.02 . 2 . . . . 83 . . . 5467 1 937 . 1 1 96 96 ASP C C 13 176.03 0.04 . 1 . . . . 83 . . . 5467 1 938 . 1 1 97 97 ASN N N 15 118.92 0.03 . 1 . . . . 84 . . . 5467 1 939 . 1 1 97 97 ASN H H 1 8.396 0.02 . 1 . . . . 84 . . . 5467 1 940 . 1 1 97 97 ASN CA C 13 53.56 0.04 . 1 . . . . 84 . . . 5467 1 941 . 1 1 97 97 ASN HA H 1 4.649 0.02 . 1 . . . . 84 . . . 5467 1 942 . 1 1 97 97 ASN CB C 13 39.15 0.04 . 1 . . . . 84 . . . 5467 1 943 . 1 1 97 97 ASN HB2 H 1 2.738 0.02 . 2 . . . . 84 . . . 5467 1 944 . 1 1 97 97 ASN HB3 H 1 2.618 0.02 . 2 . . . . 84 . . . 5467 1 945 . 1 1 97 97 ASN CG C 13 177.25 0.04 . 1 . . . . 84 . . . 5467 1 946 . 1 1 97 97 ASN ND2 N 15 113.31 0.03 . 1 . . . . 84 . . . 5467 1 947 . 1 1 97 97 ASN HD21 H 1 7.522 0.02 . 2 . . . . 84 . . . 5467 1 948 . 1 1 97 97 ASN HD22 H 1 6.799 0.02 . 2 . . . . 84 . . . 5467 1 949 . 1 1 97 97 ASN C C 13 175.00 0.04 . 1 . . . . 84 . . . 5467 1 950 . 1 1 98 98 ASP N N 15 121.05 0.03 . 1 . . . . 85 . . . 5467 1 951 . 1 1 98 98 ASP H H 1 8.337 0.02 . 1 . . . . 85 . . . 5467 1 952 . 1 1 98 98 ASP CA C 13 54.59 0.04 . 1 . . . . 85 . . . 5467 1 953 . 1 1 98 98 ASP HA H 1 4.504 0.02 . 1 . . . . 85 . . . 5467 1 954 . 1 1 98 98 ASP CB C 13 40.91 0.04 . 1 . . . . 85 . . . 5467 1 955 . 1 1 98 98 ASP HB2 H 1 2.641 0.02 . 1 . . . . 85 . . . 5467 1 956 . 1 1 98 98 ASP HB3 H 1 2.641 0.02 . 1 . . . . 85 . . . 5467 1 957 . 1 1 98 98 ASP C C 13 176.59 0.04 . 1 . . . . 85 . . . 5467 1 958 . 1 1 99 99 GLY N N 15 108.47 0.03 . 1 . . . . 86 . . . 5467 1 959 . 1 1 99 99 GLY H H 1 8.205 0.02 . 1 . . . . 86 . . . 5467 1 960 . 1 1 99 99 GLY CA C 13 45.32 0.04 . 1 . . . . 86 . . . 5467 1 961 . 1 1 99 99 GLY HA2 H 1 3.853 0.02 . 2 . . . . 86 . . . 5467 1 962 . 1 1 99 99 GLY HA3 H 1 3.767 0.02 . 2 . . . . 86 . . . 5467 1 963 . 1 1 99 99 GLY C C 13 174.12 0.04 . 1 . . . . 86 . . . 5467 1 964 . 1 1 100 100 GLU N N 15 120.27 0.03 . 1 . . . . 87 . . . 5467 1 965 . 1 1 100 100 GLU H H 1 8.083 0.02 . 1 . . . . 87 . . . 5467 1 966 . 1 1 100 100 GLU HA H 1 4.206 0.02 . 1 . . . . 87 . . . 5467 1 967 . 1 1 100 100 GLU HB2 H 1 1.861 0.02 . 1 . . . . 87 . . . 5467 1 968 . 1 1 100 100 GLU HB3 H 1 1.861 0.02 . 1 . . . . 87 . . . 5467 1 969 . 1 1 100 100 GLU C C 13 176.04 0.04 . 1 . . . . 87 . . . 5467 1 970 . 1 1 101 101 ILE N N 15 121.43 0.03 . 1 . . . . 88 . . . 5467 1 971 . 1 1 101 101 ILE H H 1 7.998 0.02 . 1 . . . . 88 . . . 5467 1 972 . 1 1 101 101 ILE CA C 13 60.91 0.04 . 1 . . . . 88 . . . 5467 1 973 . 1 1 101 101 ILE HA H 1 4.063 0.02 . 1 . . . . 88 . . . 5467 1 974 . 1 1 101 101 ILE CB C 13 38.56 0.04 . 1 . . . . 88 . . . 5467 1 975 . 1 1 101 101 ILE HB H 1 1.720 0.02 . 1 . . . . 88 . . . 5467 1 976 . 1 1 101 101 ILE HD11 H 1 0.741 0.02 . 1 . . . . 88 . . . 5467 1 977 . 1 1 101 101 ILE HD12 H 1 0.741 0.02 . 1 . . . . 88 . . . 5467 1 978 . 1 1 101 101 ILE HD13 H 1 0.741 0.02 . 1 . . . . 88 . . . 5467 1 979 . 1 1 101 101 ILE CD1 C 13 12.68 0.04 . 1 . . . . 88 . . . 5467 1 980 . 1 1 101 101 ILE C C 13 174.98 0.04 . 1 . . . . 88 . . . 5467 1 981 . 1 1 102 102 TYR N N 15 129.56 0.03 . 1 . . . . 89 . . . 5467 1 982 . 1 1 102 102 TYR H H 1 7.731 0.02 . 1 . . . . 89 . . . 5467 1 983 . 1 1 102 102 TYR CA C 13 58.85 0.04 . 1 . . . . 89 . . . 5467 1 984 . 1 1 102 102 TYR HA H 1 4.381 0.02 . 1 . . . . 89 . . . 5467 1 985 . 1 1 102 102 TYR CB C 13 39.74 0.04 . 1 . . . . 89 . . . 5467 1 986 . 1 1 102 102 TYR HB2 H 1 3.035 0.02 . 2 . . . . 89 . . . 5467 1 987 . 1 1 102 102 TYR HB3 H 1 2.777 0.02 . 2 . . . . 89 . . . 5467 1 988 . 1 1 102 102 TYR HD1 H 1 7.012 0.02 . 1 . . . . 89 . . . 5467 1 989 . 1 1 102 102 TYR HD2 H 1 7.012 0.02 . 1 . . . . 89 . . . 5467 1 990 . 1 1 102 102 TYR HE1 H 1 7.101 0.02 . 1 . . . . 89 . . . 5467 1 991 . 1 1 102 102 TYR HE2 H 1 7.101 0.02 . 1 . . . . 89 . . . 5467 1 992 . 1 1 102 102 TYR CE1 C 13 44.44 0.04 . 1 . . . . 89 . . . 5467 1 stop_ save_