data_6851 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6851 _Entry.Title ; Solution Structure of the human homodimeric DNA repair protein XPF. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-05 _Entry.Accession_date 2005-10-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Devashish Das . . . 6851 2 Konstantinos Tripsianes . . . 6851 3 Rob Kaptein . . . 6851 4 Gert Folkers . . . 6851 5 Rolf Bolenes . . . 6851 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6851 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 6851 '15N chemical shifts' 87 6851 '1H chemical shifts' 436 6851 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-06-24 2005-10-05 update BMRB 'complete entry citation' 6851 1 . . 2007-11-21 2005-10-05 original author 'original release' 6851 stop_ save_ ############### # Citations # ############### save_citation_-1 _Citation.Sf_category citations _Citation.Sf_framecode citation_-1 _Citation.Entry_ID 6851 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17912758 _Citation.Full_citation . _Citation.Title 'The HhH domain of the human DNA repair protein XPF forms stable homodimers.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 70 _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 1551 _Citation.Page_last 1563 _Citation.Year 2008 _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 Devashish Das . . . 6851 1 2 Konstantinos Tripsianes . . . 6851 1 3 N. Jaspers G. . . 6851 1 4 J. Hoeijmakers H. . . 6851 1 5 R. Kaptein . . . 6851 1 6 R. Boelens . . . 6851 1 7 G. Folkers E. . . 6851 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6851 _Assembly.ID 1 _Assembly.Name 'XPF dimer protein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 17600 _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 protein 6851 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 'XPF dimer protein unit A' 1 $XPF_dna_repair_protein . . yes native yes no . 'dna repair' . 6851 1 2 'XPF dimer protein unit B' 1 $XPF_dna_repair_protein . . yes native yes no . 'dna repair' . 6851 1 stop_ loop_ _Assembly_systematic_name.Name _Assembly_systematic_name.Naming_system _Assembly_systematic_name.Entry_ID _Assembly_systematic_name.Assembly_ID . 'CAS name' 6851 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA repair' 6851 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_XPF_dna_repair_protein _Entity.Sf_category entity _Entity.Sf_framecode XPF_dna_repair_protein _Entity.Entry_ID 6851 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name XPF _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 ; MDSETLPESEKYNPGPQDFL LKMPGVNAKNCRSLMHHVKN IAELAALSQDELTSILGNAA NAKQLYDFIHTSFAEVVSKG KGKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6551 . XPF . . . . . 100.00 84 100.00 100.00 2.24e-54 . . . . 6851 1 2 no PDB 1Z00 . "Solution Structure Of The C-Terminal Domain Of Ercc1 Complexed With The C-Terminal Domain Of Xpf" . . . . . 100.00 84 100.00 100.00 2.24e-54 . . . . 6851 1 3 no PDB 2A1J . "Crystal Structure Of The Complex Between The C-Terminal Domains Of Human Xpf And Ercc1" . . . . . 73.81 63 100.00 100.00 6.53e-37 . . . . 6851 1 4 no PDB 2AQ0 . "Solution Structure Of The Human Homodimeric Dna Repair Protein Xpf" . . . . . 100.00 84 100.00 100.00 2.24e-54 . . . . 6851 1 5 no PDB 2KN7 . "Structure Of The Xpf-Single Strand Dna Complex" . . . . . 79.76 67 100.00 100.00 1.95e-41 . . . . 6851 1 6 no DBJ BAF82415 . "unnamed protein product [Homo sapiens]" . . . . . 98.81 916 100.00 100.00 5.60e-47 . . . . 6851 1 7 no DBJ BAG63350 . "unnamed protein product [Homo sapiens]" . . . . . 98.81 466 100.00 100.00 4.80e-50 . . . . 6851 1 8 no GB AAB07689 . "DNA repair endonuclease subunit [Homo sapiens]" . . . . . 98.81 905 100.00 100.00 5.02e-47 . . . . 6851 1 9 no GB AAB50174 . "DNA repair protein [Homo sapiens]" . . . . . 98.81 916 100.00 100.00 5.33e-47 . . . . 6851 1 10 no GB AAI60102 . "Excision repair cross-complementing rodent repair deficiency, complementation group 4 [synthetic construct]" . . . . . 98.81 916 100.00 100.00 5.33e-47 . . . . 6851 1 11 no GB AAL91593 . "excision repair cross-complementing rodent repair deficiency, complementation group 4 [Homo sapiens]" . . . . . 98.81 916 100.00 100.00 5.33e-47 . . . . 6851 1 12 no GB EAW85117 . "excision repair cross-complementing rodent repair deficiency, complementation group 4, isoform CRA_a [Homo sapiens]" . . . . . 98.81 916 100.00 100.00 5.33e-47 . . . . 6851 1 13 no REF NP_005227 . "DNA repair endonuclease XPF [Homo sapiens]" . . . . . 98.81 916 100.00 100.00 5.33e-47 . . . . 6851 1 14 no REF XP_003832737 . "PREDICTED: DNA repair endonuclease XPF [Pan paniscus]" . . . . . 98.81 916 100.00 100.00 4.77e-47 . . . . 6851 1 15 no REF XP_004057285 . "PREDICTED: DNA repair endonuclease XPF [Gorilla gorilla gorilla]" . . . . . 98.81 867 100.00 100.00 4.17e-47 . . . . 6851 1 16 no REF XP_510831 . "PREDICTED: DNA repair endonuclease XPF [Pan troglodytes]" . . . . . 98.81 916 100.00 100.00 4.77e-47 . . . . 6851 1 17 no SP Q92889 . "RecName: Full=DNA repair endonuclease XPF; AltName: Full=DNA excision repair protein ERCC-4; AltName: Full=DNA repair protein c" . . . . . 98.81 916 100.00 100.00 5.33e-47 . . . . 6851 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6851 1 2 . ASP . 6851 1 3 . SER . 6851 1 4 . GLU . 6851 1 5 . THR . 6851 1 6 . LEU . 6851 1 7 . PRO . 6851 1 8 . GLU . 6851 1 9 . SER . 6851 1 10 . GLU . 6851 1 11 . LYS . 6851 1 12 . TYR . 6851 1 13 . ASN . 6851 1 14 . PRO . 6851 1 15 . GLY . 6851 1 16 . PRO . 6851 1 17 . GLN . 6851 1 18 . ASP . 6851 1 19 . PHE . 6851 1 20 . LEU . 6851 1 21 . LEU . 6851 1 22 . LYS . 6851 1 23 . MET . 6851 1 24 . PRO . 6851 1 25 . GLY . 6851 1 26 . VAL . 6851 1 27 . ASN . 6851 1 28 . ALA . 6851 1 29 . LYS . 6851 1 30 . ASN . 6851 1 31 . CYS . 6851 1 32 . ARG . 6851 1 33 . SER . 6851 1 34 . LEU . 6851 1 35 . MET . 6851 1 36 . HIS . 6851 1 37 . HIS . 6851 1 38 . VAL . 6851 1 39 . LYS . 6851 1 40 . ASN . 6851 1 41 . ILE . 6851 1 42 . ALA . 6851 1 43 . GLU . 6851 1 44 . LEU . 6851 1 45 . ALA . 6851 1 46 . ALA . 6851 1 47 . LEU . 6851 1 48 . SER . 6851 1 49 . GLN . 6851 1 50 . ASP . 6851 1 51 . GLU . 6851 1 52 . LEU . 6851 1 53 . THR . 6851 1 54 . SER . 6851 1 55 . ILE . 6851 1 56 . LEU . 6851 1 57 . GLY . 6851 1 58 . ASN . 6851 1 59 . ALA . 6851 1 60 . ALA . 6851 1 61 . ASN . 6851 1 62 . ALA . 6851 1 63 . LYS . 6851 1 64 . GLN . 6851 1 65 . LEU . 6851 1 66 . TYR . 6851 1 67 . ASP . 6851 1 68 . PHE . 6851 1 69 . ILE . 6851 1 70 . HIS . 6851 1 71 . THR . 6851 1 72 . SER . 6851 1 73 . PHE . 6851 1 74 . ALA . 6851 1 75 . GLU . 6851 1 76 . VAL . 6851 1 77 . VAL . 6851 1 78 . SER . 6851 1 79 . LYS . 6851 1 80 . GLY . 6851 1 81 . LYS . 6851 1 82 . GLY . 6851 1 83 . LYS . 6851 1 84 . LYS . 6851 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 6851 1 . ASP 2 2 6851 1 . SER 3 3 6851 1 . GLU 4 4 6851 1 . THR 5 5 6851 1 . LEU 6 6 6851 1 . PRO 7 7 6851 1 . GLU 8 8 6851 1 . SER 9 9 6851 1 . GLU 10 10 6851 1 . LYS 11 11 6851 1 . TYR 12 12 6851 1 . ASN 13 13 6851 1 . PRO 14 14 6851 1 . GLY 15 15 6851 1 . PRO 16 16 6851 1 . GLN 17 17 6851 1 . ASP 18 18 6851 1 . PHE 19 19 6851 1 . LEU 20 20 6851 1 . LEU 21 21 6851 1 . LYS 22 22 6851 1 . MET 23 23 6851 1 . PRO 24 24 6851 1 . GLY 25 25 6851 1 . VAL 26 26 6851 1 . ASN 27 27 6851 1 . ALA 28 28 6851 1 . LYS 29 29 6851 1 . ASN 30 30 6851 1 . CYS 31 31 6851 1 . ARG 32 32 6851 1 . SER 33 33 6851 1 . LEU 34 34 6851 1 . MET 35 35 6851 1 . HIS 36 36 6851 1 . HIS 37 37 6851 1 . VAL 38 38 6851 1 . LYS 39 39 6851 1 . ASN 40 40 6851 1 . ILE 41 41 6851 1 . ALA 42 42 6851 1 . GLU 43 43 6851 1 . LEU 44 44 6851 1 . ALA 45 45 6851 1 . ALA 46 46 6851 1 . LEU 47 47 6851 1 . SER 48 48 6851 1 . GLN 49 49 6851 1 . ASP 50 50 6851 1 . GLU 51 51 6851 1 . LEU 52 52 6851 1 . THR 53 53 6851 1 . SER 54 54 6851 1 . ILE 55 55 6851 1 . LEU 56 56 6851 1 . GLY 57 57 6851 1 . ASN 58 58 6851 1 . ALA 59 59 6851 1 . ALA 60 60 6851 1 . ASN 61 61 6851 1 . ALA 62 62 6851 1 . LYS 63 63 6851 1 . GLN 64 64 6851 1 . LEU 65 65 6851 1 . TYR 66 66 6851 1 . ASP 67 67 6851 1 . PHE 68 68 6851 1 . ILE 69 69 6851 1 . HIS 70 70 6851 1 . THR 71 71 6851 1 . SER 72 72 6851 1 . PHE 73 73 6851 1 . ALA 74 74 6851 1 . GLU 75 75 6851 1 . VAL 76 76 6851 1 . VAL 77 77 6851 1 . SER 78 78 6851 1 . LYS 79 79 6851 1 . GLY 80 80 6851 1 . LYS 81 81 6851 1 . GLY 82 82 6851 1 . LYS 83 83 6851 1 . LYS 84 84 6851 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 6851 _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 $XPF_dna_repair_protein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6851 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 6851 _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 $XPF_dna_repair_protein . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6851 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_label _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_label _Sample.Entry_ID 6851 _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 XPF '[U-98 % 13C; U-98 % 15N]' 1 $assembly 1 $XPF_dna_repair_protein . protein 1 0.9 1.1 mM 0.1 . . . 6851 1 2 Nacl . . . . . . salt 400 . . mM . . . . 6851 1 3 phosphate . . . . . . buffer 10 . . mM . . . . 6851 1 stop_ save_ ####################### # Sample conditions # ####################### save_400mM_Nacl_10mM_phosphate_pH-5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 400mM_Nacl_10mM_phosphate_pH-5 _Sample_condition_list.Entry_ID 6851 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 5 0.1 pH 6851 1 temperature 293.67 0.5 K 6851 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 6851 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . save_ save_sparky _Software.Sf_category software _Software.Sf_framecode sparky _Software.Entry_ID 6851 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . save_ save_nmrpipe _Software.Sf_category software _Software.Sf_framecode nmrpipe _Software.Entry_ID 6851 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ save_cyana _Software.Sf_category software _Software.Sf_framecode cyana _Software.Entry_ID 6851 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6851 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6851 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'DRX, Avance' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_700MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700MHz_spectrometer _NMR_spectrometer.Entry_ID 6851 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'DRX, Avance' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6851 _Experiment_list.ID 1 _Experiment_list.Details ; 1H15N_HSQC (example) triple resonance experiment for side chain and backbone assignment heteronuclear and homonuclear NOE experiments. ; 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 '1H15N HSQC' no . . . . . . . . . . 1 $13C-15N_label . . . 1 $400mM_Nacl_10mM_phosphate_pH-5 . . . . . . . . . . . . . . . . . . . . . 6851 1 2 'triple resonance experiment' no . . . . . . . . . . 1 $13C-15N_label . . . 1 $400mM_Nacl_10mM_phosphate_pH-5 . . . . . . . . . . . . . . . . . . . . . 6851 1 3 'heteronuclear NOE' no . . . . . . . . . . 1 $13C-15N_label . . . 1 $400mM_Nacl_10mM_phosphate_pH-5 . . . . . . . . . . . . . . . . . . . . . 6851 1 4 'homonuclear NOE' no . . . . . . . . . . 1 $13C-15N_label . . . 1 $400mM_Nacl_10mM_phosphate_pH-5 . . . . . . . . . . . . . . . . . . . . . 6851 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6851 _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 . . . . . . . . . 6851 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6851 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6851 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6851 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $400mM_Nacl_10mM_phosphate_pH-5 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $13C-15N_label isotropic 6851 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $xwinnmr . . 6851 1 2 $sparky . . 6851 1 3 $nmrpipe . . 6851 1 4 $cyana . . 6851 1 5 $CNS . . 6851 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.199 0.000 . . . . . . 1 M HA . 6851 1 2 . 1 1 1 1 MET HB2 H 1 2.223 0.000 . . . . . . 1 M HB1 . 6851 1 3 . 1 1 1 1 MET HB3 H 1 2.223 0.000 . . . . . . 1 M HB2 . 6851 1 4 . 1 1 1 1 MET HG2 H 1 2.654 0.000 . . . . . . 1 M HG1 . 6851 1 5 . 1 1 1 1 MET HG3 H 1 2.654 0.000 . . . . . . 1 M HG2 . 6851 1 6 . 1 1 1 1 MET CA C 13 56.295 0.000 . . . . . . 1 M CA . 6851 1 7 . 1 1 1 1 MET CB C 13 33.803 0.000 . . . . . . 1 M CB . 6851 1 8 . 1 1 1 1 MET CG C 13 32.024 0.000 . . . . . . 1 M CG . 6851 1 9 . 1 1 2 2 ASP H H 1 8.922 0.004 . . . . . . 2 D HN . 6851 1 10 . 1 1 2 2 ASP HA H 1 4.756 0.003 . . . . . . 2 D HA . 6851 1 11 . 1 1 2 2 ASP HB2 H 1 2.687 0.004 . . . . . . 2 D HB1 . 6851 1 12 . 1 1 2 2 ASP HB3 H 1 2.822 0.004 . . . . . . 2 D HB2 . 6851 1 13 . 1 1 2 2 ASP CA C 13 55.708 0.004 . . . . . . 2 D CA . 6851 1 14 . 1 1 2 2 ASP CB C 13 42.275 0.000 . . . . . . 2 D CB . 6851 1 15 . 1 1 2 2 ASP N N 15 124.576 0.100 . . . . . . 2 D N . 6851 1 16 . 1 1 3 3 SER H H 1 8.502 0.004 . . . . . . 3 S HN . 6851 1 17 . 1 1 3 3 SER HA H 1 4.462 0.002 . . . . . . 3 S HA . 6851 1 18 . 1 1 3 3 SER HB2 H 1 3.939 0.005 . . . . . . 3 S QB . 6851 1 19 . 1 1 3 3 SER HB3 H 1 3.939 0.005 . . . . . . 3 S QB . 6851 1 20 . 1 1 3 3 SER CA C 13 59.619 0.000 . . . . . . 3 S CA . 6851 1 21 . 1 1 3 3 SER CB C 13 64.921 0.000 . . . . . . 3 S CB . 6851 1 22 . 1 1 3 3 SER N N 15 116.515 0.038 . . . . . . 3 S N . 6851 1 23 . 1 1 4 4 GLU H H 1 8.547 0.006 . . . . . . 4 E HN . 6851 1 24 . 1 1 4 4 GLU HA H 1 4.408 0.007 . . . . . . 4 E HA . 6851 1 25 . 1 1 4 4 GLU HB2 H 1 2.068 0.000 . . . . . . 4 E HB1 . 6851 1 26 . 1 1 4 4 GLU HB3 H 1 2.130 0.009 . . . . . . 4 E HB2 . 6851 1 27 . 1 1 4 4 GLU HG2 H 1 2.321 0.004 . . . . . . 4 E QG . 6851 1 28 . 1 1 4 4 GLU HG3 H 1 2.321 0.004 . . . . . . 4 E QG . 6851 1 29 . 1 1 4 4 GLU CA C 13 57.748 0.000 . . . . . . 4 E CA . 6851 1 30 . 1 1 4 4 GLU CB C 13 31.481 0.020 . . . . . . 4 E CB . 6851 1 31 . 1 1 4 4 GLU CG C 13 37.310 0.000 . . . . . . 4 E CG . 6851 1 32 . 1 1 4 4 GLU N N 15 122.479 0.041 . . . . . . 4 E N . 6851 1 33 . 1 1 5 5 THR H H 1 8.226 0.001 . . . . . . 5 T HN . 6851 1 34 . 1 1 5 5 THR HA H 1 4.349 0.006 . . . . . . 5 T HA . 6851 1 35 . 1 1 5 5 THR HB H 1 4.179 0.004 . . . . . . 5 T HB . 6851 1 36 . 1 1 5 5 THR CA C 13 62.939 0.059 . . . . . . 5 T CA . 6851 1 37 . 1 1 5 5 THR CB C 13 70.938 0.042 . . . . . . 5 T CB . 6851 1 38 . 1 1 5 5 THR CG2 C 13 22.906 0.044 . . . . . . 5 T CG2 . 6851 1 39 . 1 1 5 5 THR N N 15 115.867 0.018 . . . . . . 5 T N . 6851 1 40 . 1 1 6 6 LEU H H 1 8.381 0.009 . . . . . . 6 L HN . 6851 1 41 . 1 1 6 6 LEU HA H 1 4.661 0.002 . . . . . . 6 L HA . 6851 1 42 . 1 1 6 6 LEU HB2 H 1 1.585 0.006 . . . . . . 6 L HB1 . 6851 1 43 . 1 1 6 6 LEU HB3 H 1 1.638 0.004 . . . . . . 6 L HB2 . 6851 1 44 . 1 1 6 6 LEU HG H 1 1.708 0.002 . . . . . . 6 L HG . 6851 1 45 . 1 1 6 6 LEU HD11 H 1 0.940 0.001 . . . . . . 6 L HD1 . 6851 1 46 . 1 1 6 6 LEU HD12 H 1 0.940 0.001 . . . . . . 6 L HD1 . 6851 1 47 . 1 1 6 6 LEU HD13 H 1 0.940 0.001 . . . . . . 6 L HD1 . 6851 1 48 . 1 1 6 6 LEU HD21 H 1 0.971 0.000 . . . . . . 6 L HD2 . 6851 1 49 . 1 1 6 6 LEU HD22 H 1 0.971 0.000 . . . . . . 6 L HD2 . 6851 1 50 . 1 1 6 6 LEU HD23 H 1 0.971 0.000 . . . . . . 6 L HD2 . 6851 1 51 . 1 1 6 6 LEU CA C 13 54.317 0.039 . . . . . . 6 L CA . 6851 1 52 . 1 1 6 6 LEU CB C 13 42.902 0.039 . . . . . . 6 L CB . 6851 1 53 . 1 1 6 6 LEU CG C 13 28.184 0.019 . . . . . . 6 L CG . 6851 1 54 . 1 1 6 6 LEU CD1 C 13 24.536 0.024 . . . . . . 6 L CD1 . 6851 1 55 . 1 1 6 6 LEU CD2 C 13 26.272 0.076 . . . . . . 6 L CD2 . 6851 1 56 . 1 1 6 6 LEU N N 15 126.786 0.105 . . . . . . 6 L N . 6851 1 57 . 1 1 7 7 PRO HA H 1 4.445 0.003 . . . . . . 7 P HA . 6851 1 58 . 1 1 7 7 PRO HB2 H 1 1.942 0.004 . . . . . . 7 P HB1 . 6851 1 59 . 1 1 7 7 PRO HB3 H 1 2.348 0.002 . . . . . . 7 P HB2 . 6851 1 60 . 1 1 7 7 PRO HG2 H 1 2.062 0.001 . . . . . . 7 P QG . 6851 1 61 . 1 1 7 7 PRO HG3 H 1 2.062 0.001 . . . . . . 7 P QG . 6851 1 62 . 1 1 7 7 PRO HD2 H 1 3.670 0.006 . . . . . . 7 P HD1 . 6851 1 63 . 1 1 7 7 PRO HD3 H 1 3.888 0.002 . . . . . . 7 P HD2 . 6851 1 64 . 1 1 7 7 PRO CA C 13 64.315 0.009 . . . . . . 7 P CA . 6851 1 65 . 1 1 7 7 PRO CB C 13 33.341 0.075 . . . . . . 7 P CB . 6851 1 66 . 1 1 7 7 PRO CG C 13 28.610 0.000 . . . . . . 7 P CG . 6851 1 67 . 1 1 7 7 PRO CD C 13 51.675 0.013 . . . . . . 7 P CD . 6851 1 68 . 1 1 8 8 GLU H H 1 8.631 0.006 . . . . . . 8 E HN . 6851 1 69 . 1 1 8 8 GLU HA H 1 4.253 0.002 . . . . . . 8 E HA . 6851 1 70 . 1 1 8 8 GLU HB2 H 1 2.031 0.002 . . . . . . 8 E HB1 . 6851 1 71 . 1 1 8 8 GLU HB3 H 1 2.103 0.000 . . . . . . 8 E HB2 . 6851 1 72 . 1 1 8 8 GLU HG2 H 1 2.350 0.000 . . . . . . 8 E QG . 6851 1 73 . 1 1 8 8 GLU HG3 H 1 2.350 0.000 . . . . . . 8 E QG . 6851 1 74 . 1 1 8 8 GLU CA C 13 58.265 0.049 . . . . . . 8 E CA . 6851 1 75 . 1 1 8 8 GLU CB C 13 31.130 0.001 . . . . . . 8 E CB . 6851 1 76 . 1 1 8 8 GLU CG C 13 37.304 0.000 . . . . . . 8 E CG . 6851 1 77 . 1 1 8 8 GLU N N 15 121.069 0.031 . . . . . . 8 E N . 6851 1 78 . 1 1 9 9 SER H H 1 8.328 0.002 . . . . . . 9 S HN . 6851 1 79 . 1 1 9 9 SER HA H 1 4.423 0.002 . . . . . . 9 S HA . 6851 1 80 . 1 1 9 9 SER HB2 H 1 3.943 0.009 . . . . . . 9 S QB . 6851 1 81 . 1 1 9 9 SER HB3 H 1 3.943 0.009 . . . . . . 9 S QB . 6851 1 82 . 1 1 9 9 SER CA C 13 59.844 0.000 . . . . . . 9 S CA . 6851 1 83 . 1 1 9 9 SER CB C 13 64.887 0.000 . . . . . . 9 S CB . 6851 1 84 . 1 1 9 9 SER N N 15 115.909 0.020 . . . . . . 9 S N . 6851 1 85 . 1 1 10 10 GLU H H 1 8.363 0.006 . . . . . . 10 E HN . 6851 1 86 . 1 1 10 10 GLU HA H 1 4.356 0.000 . . . . . . 10 E HA . 6851 1 87 . 1 1 10 10 GLU HB2 H 1 2.103 0.003 . . . . . . 10 E HB1 . 6851 1 88 . 1 1 10 10 GLU HB3 H 1 1.936 0.000 . . . . . . 10 E HB2 . 6851 1 89 . 1 1 10 10 GLU HG2 H 1 2.305 0.008 . . . . . . 10 E QG . 6851 1 90 . 1 1 10 10 GLU HG3 H 1 2.305 0.008 . . . . . . 10 E QG . 6851 1 91 . 1 1 10 10 GLU CA C 13 57.360 0.000 . . . . . . 10 E CA . 6851 1 92 . 1 1 10 10 GLU CB C 13 31.200 0.000 . . . . . . 10 E CB . 6851 1 93 . 1 1 10 10 GLU CG C 13 37.235 0.022 . . . . . . 10 E CG . 6851 1 94 . 1 1 10 10 GLU N N 15 122.552 0.098 . . . . . . 10 E N . 6851 1 95 . 1 1 11 11 LYS H H 1 8.163 0.006 . . . . . . 11 K HN . 6851 1 96 . 1 1 11 11 LYS HA H 1 4.326 0.018 . . . . . . 11 K HA . 6851 1 97 . 1 1 11 11 LYS HB2 H 1 1.758 0.009 . . . . . . 11 K HB1 . 6851 1 98 . 1 1 11 11 LYS HB3 H 1 1.762 0.001 . . . . . . 11 K HB2 . 6851 1 99 . 1 1 11 11 LYS HG2 H 1 1.378 0.000 . . . . . . 11 K HG1 . 6851 1 100 . 1 1 11 11 LYS HD2 H 1 1.696 0.000 . . . . . . 11 K QD . 6851 1 101 . 1 1 11 11 LYS HD3 H 1 1.696 0.000 . . . . . . 11 K QD . 6851 1 102 . 1 1 11 11 LYS CA C 13 57.590 0.000 . . . . . . 11 K CA . 6851 1 103 . 1 1 11 11 LYS CB C 13 34.353 0.034 . . . . . . 11 K CB . 6851 1 104 . 1 1 11 11 LYS CG C 13 25.895 0.039 . . . . . . 11 K CG . 6851 1 105 . 1 1 11 11 LYS CD C 13 30.130 0.000 . . . . . . 11 K CD . 6851 1 106 . 1 1 11 11 LYS N N 15 121.884 0.061 . . . . . . 11 K N . 6851 1 107 . 1 1 12 12 TYR H H 1 8.270 0.005 . . . . . . 12 Y HN . 6851 1 108 . 1 1 12 12 TYR HA H 1 4.650 0.005 . . . . . . 12 Y HA . 6851 1 109 . 1 1 12 12 TYR HB2 H 1 2.998 0.000 . . . . . . 12 Y HB1 . 6851 1 110 . 1 1 12 12 TYR HB3 H 1 3.001 0.000 . . . . . . 12 Y HB2 . 6851 1 111 . 1 1 12 12 TYR HD1 H 1 7.141 0.011 . . . . . . 12 Y QD . 6851 1 112 . 1 1 12 12 TYR HD2 H 1 7.141 0.011 . . . . . . 12 Y QD . 6851 1 113 . 1 1 12 12 TYR HE1 H 1 6.665 0.000 . . . . . . 12 Y HE . 6851 1 114 . 1 1 12 12 TYR HE2 H 1 6.665 0.000 . . . . . . 12 Y HE . 6851 1 115 . 1 1 12 12 TYR CA C 13 58.810 0.010 . . . . . . 12 Y CA . 6851 1 116 . 1 1 12 12 TYR CB C 13 40.186 0.042 . . . . . . 12 Y CB . 6851 1 117 . 1 1 12 12 TYR CD1 C 13 134.491 0.008 . . . . . . 12 Y CD . 6851 1 118 . 1 1 12 12 TYR CD2 C 13 134.491 0.008 . . . . . . 12 Y CD . 6851 1 119 . 1 1 12 12 TYR CE1 C 13 119.463 0.000 . . . . . . 12 Y CE . 6851 1 120 . 1 1 12 12 TYR CE2 C 13 119.463 0.000 . . . . . . 12 Y CE . 6851 1 121 . 1 1 12 12 TYR N N 15 122.134 0.009 . . . . . . 12 Y N . 6851 1 122 . 1 1 13 13 ASN H H 1 8.447 0.004 . . . . . . 13 N HN . 6851 1 123 . 1 1 13 13 ASN HA H 1 5.023 0.001 . . . . . . 13 N HA . 6851 1 124 . 1 1 13 13 ASN HB2 H 1 2.647 0.004 . . . . . . 13 N HB1 . 6851 1 125 . 1 1 13 13 ASN HB3 H 1 2.800 0.005 . . . . . . 13 N HB2 . 6851 1 126 . 1 1 13 13 ASN HD21 H 1 7.704 0.004 . . . . . . 13 N HD21 . 6851 1 127 . 1 1 13 13 ASN HD22 H 1 6.988 0.004 . . . . . . 13 N HD22 . 6851 1 128 . 1 1 13 13 ASN CA C 13 51.883 0.026 . . . . . . 13 N CA . 6851 1 129 . 1 1 13 13 ASN CB C 13 40.450 0.042 . . . . . . 13 N CB . 6851 1 130 . 1 1 13 13 ASN N N 15 123.870 0.064 . . . . . . 13 N N . 6851 1 131 . 1 1 13 13 ASN ND2 N 15 113.419 0.019 . . . . . . 13 N ND2 . 6851 1 132 . 1 1 14 14 PRO HA H 1 4.513 0.002 . . . . . . 14 P HA . 6851 1 133 . 1 1 14 14 PRO HB2 H 1 2.096 0.007 . . . . . . 14 P HB1 . 6851 1 134 . 1 1 14 14 PRO HB3 H 1 2.357 0.001 . . . . . . 14 P HB2 . 6851 1 135 . 1 1 14 14 PRO HG2 H 1 2.049 0.005 . . . . . . 14 P QG . 6851 1 136 . 1 1 14 14 PRO HG3 H 1 2.049 0.005 . . . . . . 14 P QG . 6851 1 137 . 1 1 14 14 PRO HD2 H 1 3.478 0.006 . . . . . . 14 P HD1 . 6851 1 138 . 1 1 14 14 PRO HD3 H 1 3.732 0.006 . . . . . . 14 P HD2 . 6851 1 139 . 1 1 14 14 PRO CA C 13 64.404 0.019 . . . . . . 14 P CA . 6851 1 140 . 1 1 14 14 PRO CB C 13 33.582 0.057 . . . . . . 14 P CB . 6851 1 141 . 1 1 14 14 PRO CG C 13 28.424 0.001 . . . . . . 14 P CG . 6851 1 142 . 1 1 14 14 PRO CD C 13 51.693 0.033 . . . . . . 14 P CD . 6851 1 143 . 1 1 15 15 GLY H H 1 8.931 0.006 . . . . . . 15 G HN . 6851 1 144 . 1 1 15 15 GLY HA2 H 1 4.203 0.004 . . . . . . 15 G HA1 . 6851 1 145 . 1 1 15 15 GLY HA3 H 1 4.670 0.007 . . . . . . 15 G HA2 . 6851 1 146 . 1 1 15 15 GLY CA C 13 46.018 0.040 . . . . . . 15 G CA . 6851 1 147 . 1 1 15 15 GLY N N 15 108.862 0.055 . . . . . . 15 G N . 6851 1 148 . 1 1 16 16 PRO HA H 1 4.178 0.009 . . . . . . 16 P HA . 6851 1 149 . 1 1 16 16 PRO HB2 H 1 1.921 0.000 . . . . . . 16 P QB . 6851 1 150 . 1 1 16 16 PRO HB3 H 1 1.921 0.000 . . . . . . 16 P QB . 6851 1 151 . 1 1 16 16 PRO HG2 H 1 1.616 0.001 . . . . . . 16 P HG1 . 6851 1 152 . 1 1 16 16 PRO HG3 H 1 1.855 0.008 . . . . . . 16 P HG2 . 6851 1 153 . 1 1 16 16 PRO HD2 H 1 3.619 0.004 . . . . . . 16 P HD1 . 6851 1 154 . 1 1 16 16 PRO HD3 H 1 3.938 0.008 . . . . . . 16 P HD2 . 6851 1 155 . 1 1 16 16 PRO CA C 13 66.829 0.000 . . . . . . 16 P CA . 6851 1 156 . 1 1 16 16 PRO CG C 13 28.878 0.044 . . . . . . 16 P CG . 6851 1 157 . 1 1 16 16 PRO CD C 13 50.868 0.036 . . . . . . 16 P CD . 6851 1 158 . 1 1 17 17 GLN H H 1 9.147 0.018 . . . . . . 17 Q HN . 6851 1 159 . 1 1 17 17 GLN HA H 1 3.971 0.005 . . . . . . 17 Q HA . 6851 1 160 . 1 1 17 17 GLN HB2 H 1 2.276 0.009 . . . . . . 17 Q QB . 6851 1 161 . 1 1 17 17 GLN HB3 H 1 2.276 0.009 . . . . . . 17 Q QB . 6851 1 162 . 1 1 17 17 GLN HG2 H 1 2.418 0.011 . . . . . . 17 Q QG . 6851 1 163 . 1 1 17 17 GLN HG3 H 1 2.418 0.011 . . . . . . 17 Q QG . 6851 1 164 . 1 1 17 17 GLN HE21 H 1 7.030 0.005 . . . . . . 17 Q HE21 . 6851 1 165 . 1 1 17 17 GLN HE22 H 1 7.259 0.004 . . . . . . 17 Q HE22 . 6851 1 166 . 1 1 17 17 GLN CA C 13 60.768 0.036 . . . . . . 17 Q CA . 6851 1 167 . 1 1 17 17 GLN CB C 13 29.224 0.040 . . . . . . 17 Q CB . 6851 1 168 . 1 1 17 17 GLN CG C 13 35.388 0.017 . . . . . . 17 Q CG . 6851 1 169 . 1 1 17 17 GLN N N 15 118.073 0.004 . . . . . . 17 Q N . 6851 1 170 . 1 1 17 17 GLN NE2 N 15 111.005 0.026 . . . . . . 17 Q NE2 . 6851 1 171 . 1 1 18 18 ASP H H 1 7.890 0.005 . . . . . . 18 D HN . 6851 1 172 . 1 1 18 18 ASP HA H 1 4.445 0.007 . . . . . . 18 D HA . 6851 1 173 . 1 1 18 18 ASP HB2 H 1 2.788 0.006 . . . . . . 18 D HB1 . 6851 1 174 . 1 1 18 18 ASP HB3 H 1 2.995 0.010 . . . . . . 18 D HB2 . 6851 1 175 . 1 1 18 18 ASP CA C 13 58.428 0.000 . . . . . . 18 D CA . 6851 1 176 . 1 1 18 18 ASP CB C 13 42.373 0.126 . . . . . . 18 D CB . 6851 1 177 . 1 1 18 18 ASP N N 15 118.465 0.028 . . . . . . 18 D N . 6851 1 178 . 1 1 19 19 PHE H H 1 7.718 0.035 . . . . . . 19 F HN . 6851 1 179 . 1 1 19 19 PHE HA H 1 4.238 0.004 . . . . . . 19 F HA . 6851 1 180 . 1 1 19 19 PHE HB2 H 1 3.327 0.002 . . . . . . 19 F HB1 . 6851 1 181 . 1 1 19 19 PHE HB3 H 1 3.528 0.024 . . . . . . 19 F HB2 . 6851 1 182 . 1 1 19 19 PHE HD1 H 1 7.288 0.003 . . . . . . 19 F QD . 6851 1 183 . 1 1 19 19 PHE HD2 H 1 7.288 0.003 . . . . . . 19 F QD . 6851 1 184 . 1 1 19 19 PHE HE1 H 1 6.716 0.001 . . . . . . 19 F QE . 6851 1 185 . 1 1 19 19 PHE HE2 H 1 6.716 0.001 . . . . . . 19 F QE . 6851 1 186 . 1 1 19 19 PHE HZ H 1 6.353 0.003 . . . . . . 19 F HZ . 6851 1 187 . 1 1 19 19 PHE CA C 13 62.068 0.024 . . . . . . 19 F CA . 6851 1 188 . 1 1 19 19 PHE CB C 13 40.637 0.042 . . . . . . 19 F CB . 6851 1 189 . 1 1 19 19 PHE CD1 C 13 132.796 0.000 . . . . . . 19 F CD1 . 6851 1 190 . 1 1 19 19 PHE N N 15 118.534 0.020 . . . . . . 19 F N . 6851 1 191 . 1 1 20 20 LEU H H 1 8.168 0.005 . . . . . . 20 L HN . 6851 1 192 . 1 1 20 20 LEU HA H 1 4.031 0.003 . . . . . . 20 L HA . 6851 1 193 . 1 1 20 20 LEU HB2 H 1 1.507 0.007 . . . . . . 20 L QB . 6851 1 194 . 1 1 20 20 LEU HB3 H 1 1.507 0.007 . . . . . . 20 L QB . 6851 1 195 . 1 1 20 20 LEU HG H 1 1.478 0.004 . . . . . . 20 L HG . 6851 1 196 . 1 1 20 20 LEU CA C 13 59.239 0.026 . . . . . . 20 L CA . 6851 1 197 . 1 1 20 20 LEU CB C 13 43.576 0.006 . . . . . . 20 L CB . 6851 1 198 . 1 1 20 20 LEU CG C 13 27.855 0.026 . . . . . . 20 L CG . 6851 1 199 . 1 1 20 20 LEU CD1 C 13 25.533 0.009 . . . . . . 20 L CD1 . 6851 1 200 . 1 1 20 20 LEU CD2 C 13 25.494 0.004 . . . . . . 20 L CD2 . 6851 1 201 . 1 1 20 20 LEU N N 15 119.883 0.018 . . . . . . 20 L N . 6851 1 202 . 1 1 21 21 LEU H H 1 7.461 0.004 . . . . . . 21 L HN . 6851 1 203 . 1 1 21 21 LEU HA H 1 3.852 0.003 . . . . . . 21 L HA . 6851 1 204 . 1 1 21 21 LEU HB2 H 1 1.609 0.002 . . . . . . 21 L HB1 . 6851 1 205 . 1 1 21 21 LEU HB3 H 1 1.778 0.002 . . . . . . 21 L HB2 . 6851 1 206 . 1 1 21 21 LEU HG H 1 1.817 0.003 . . . . . . 21 L HG . 6851 1 207 . 1 1 21 21 LEU CA C 13 57.549 0.014 . . . . . . 21 L CA . 6851 1 208 . 1 1 21 21 LEU CB C 13 43.066 0.007 . . . . . . 21 L CB . 6851 1 209 . 1 1 21 21 LEU CG C 13 28.836 0.003 . . . . . . 21 L CG . 6851 1 210 . 1 1 21 21 LEU CD1 C 13 23.992 0.090 . . . . . . 21 L CD1 . 6851 1 211 . 1 1 21 21 LEU CD2 C 13 25.976 0.048 . . . . . . 21 L CD2 . 6851 1 212 . 1 1 21 21 LEU N N 15 113.225 0.004 . . . . . . 21 L N . 6851 1 213 . 1 1 22 22 LYS H H 1 7.295 0.005 . . . . . . 22 K HN . 6851 1 214 . 1 1 22 22 LYS HA H 1 4.332 0.002 . . . . . . 22 K HA . 6851 1 215 . 1 1 22 22 LYS HB2 H 1 1.875 0.003 . . . . . . 22 K HB1 . 6851 1 216 . 1 1 22 22 LYS HB3 H 1 2.062 0.010 . . . . . . 22 K HB2 . 6851 1 217 . 1 1 22 22 LYS HG2 H 1 1.443 0.008 . . . . . . 22 K HG1 . 6851 1 218 . 1 1 22 22 LYS HG3 H 1 1.575 0.001 . . . . . . 22 K HG2 . 6851 1 219 . 1 1 22 22 LYS HD2 H 1 1.482 0.003 . . . . . . 22 K HD1 . 6851 1 220 . 1 1 22 22 LYS HD3 H 1 1.594 0.004 . . . . . . 22 K HD2 . 6851 1 221 . 1 1 22 22 LYS HE2 H 1 2.865 0.004 . . . . . . 22 K HE1 . 6851 1 222 . 1 1 22 22 LYS CA C 13 56.810 0.123 . . . . . . 22 K CA . 6851 1 223 . 1 1 22 22 LYS CB C 13 34.154 0.081 . . . . . . 22 K CB . 6851 1 224 . 1 1 22 22 LYS CG C 13 26.289 0.084 . . . . . . 22 K CG . 6851 1 225 . 1 1 22 22 LYS CD C 13 29.861 0.094 . . . . . . 22 K CD . 6851 1 226 . 1 1 22 22 LYS CE C 13 43.367 0.049 . . . . . . 22 K CE . 6851 1 227 . 1 1 22 22 LYS N N 15 115.791 0.012 . . . . . . 22 K N . 6851 1 228 . 1 1 23 23 MET H H 1 7.697 0.003 . . . . . . 23 M HN . 6851 1 229 . 1 1 23 23 MET HA H 1 3.648 0.005 . . . . . . 23 M HA . 6851 1 230 . 1 1 23 23 MET HB2 H 1 1.351 0.008 . . . . . . 23 M HB1 . 6851 1 231 . 1 1 23 23 MET HB3 H 1 2.011 0.008 . . . . . . 23 M HB2 . 6851 1 232 . 1 1 23 23 MET HG2 H 1 1.754 0.005 . . . . . . 23 M HG1 . 6851 1 233 . 1 1 23 23 MET HG3 H 1 3.116 0.010 . . . . . . 23 M HG2 . 6851 1 234 . 1 1 23 23 MET CA C 13 56.127 0.030 . . . . . . 23 M CA . 6851 1 235 . 1 1 23 23 MET CB C 13 32.701 0.049 . . . . . . 23 M CB . 6851 1 236 . 1 1 23 23 MET CG C 13 35.232 0.030 . . . . . . 23 M CG . 6851 1 237 . 1 1 23 23 MET CE C 13 18.901 0.085 . . . . . . 23 M CE . 6851 1 238 . 1 1 23 23 MET N N 15 120.986 0.012 . . . . . . 23 M N . 6851 1 239 . 1 1 24 24 PRO HA H 1 4.096 0.003 . . . . . . 24 P HA . 6851 1 240 . 1 1 24 24 PRO HB2 H 1 1.603 0.006 . . . . . . 24 P HB1 . 6851 1 241 . 1 1 24 24 PRO HB3 H 1 2.159 0.003 . . . . . . 24 P HB2 . 6851 1 242 . 1 1 24 24 PRO HG2 H 1 1.740 0.008 . . . . . . 24 P HG1 . 6851 1 243 . 1 1 24 24 PRO HG3 H 1 1.777 0.001 . . . . . . 24 P HG2 . 6851 1 244 . 1 1 24 24 PRO HD2 H 1 1.931 0.004 . . . . . . 24 P HD1 . 6851 1 245 . 1 1 24 24 PRO HD3 H 1 2.696 0.003 . . . . . . 24 P HD2 . 6851 1 246 . 1 1 24 24 PRO CA C 13 64.800 0.036 . . . . . . 24 P CA . 6851 1 247 . 1 1 24 24 PRO CB C 13 33.301 0.041 . . . . . . 24 P CB . 6851 1 248 . 1 1 24 24 PRO CG C 13 29.245 0.000 . . . . . . 24 P CG . 6851 1 249 . 1 1 24 24 PRO CD C 13 50.448 0.025 . . . . . . 24 P CD . 6851 1 250 . 1 1 25 25 GLY H H 1 7.990 0.002 . . . . . . 25 G HN . 6851 1 251 . 1 1 25 25 GLY HA2 H 1 3.393 0.002 . . . . . . 25 G HA1 . 6851 1 252 . 1 1 25 25 GLY HA3 H 1 4.494 0.007 . . . . . . 25 G HA2 . 6851 1 253 . 1 1 25 25 GLY CA C 13 46.122 0.012 . . . . . . 25 G CA . 6851 1 254 . 1 1 25 25 GLY N N 15 107.072 0.020 . . . . . . 25 G N . 6851 1 255 . 1 1 26 26 VAL H H 1 7.429 0.003 . . . . . . 26 V HN . 6851 1 256 . 1 1 26 26 VAL HA H 1 4.339 0.002 . . . . . . 26 V HA . 6851 1 257 . 1 1 26 26 VAL HB H 1 2.185 0.004 . . . . . . 26 V HB . 6851 1 258 . 1 1 26 26 VAL CA C 13 62.843 0.009 . . . . . . 26 V CA . 6851 1 259 . 1 1 26 26 VAL CB C 13 32.801 0.015 . . . . . . 26 V CB . 6851 1 260 . 1 1 26 26 VAL CG1 C 13 24.423 0.022 . . . . . . 26 V CG1 . 6851 1 261 . 1 1 26 26 VAL CG2 C 13 23.873 0.063 . . . . . . 26 V CG2 . 6851 1 262 . 1 1 26 26 VAL N N 15 119.843 0.015 . . . . . . 26 V N . 6851 1 263 . 1 1 27 27 ASN H H 1 9.215 0.006 . . . . . . 27 N HN . 6851 1 264 . 1 1 27 27 ASN HA H 1 4.890 0.004 . . . . . . 27 N HA . 6851 1 265 . 1 1 27 27 ASN HB2 H 1 2.842 0.006 . . . . . . 27 N HB1 . 6851 1 266 . 1 1 27 27 ASN HB3 H 1 3.157 0.005 . . . . . . 27 N HB2 . 6851 1 267 . 1 1 27 27 ASN HD21 H 1 6.623 0.003 . . . . . . 27 N HD21 . 6851 1 268 . 1 1 27 27 ASN HD22 H 1 7.731 0.004 . . . . . . 27 N HD22 . 6851 1 269 . 1 1 27 27 ASN CA C 13 52.665 0.068 . . . . . . 27 N CA . 6851 1 270 . 1 1 27 27 ASN CB C 13 41.896 0.085 . . . . . . 27 N CB . 6851 1 271 . 1 1 27 27 ASN N N 15 123.610 0.032 . . . . . . 27 N N . 6851 1 272 . 1 1 27 27 ASN ND2 N 15 115.431 0.039 . . . . . . 27 N ND2 . 6851 1 273 . 1 1 28 28 ALA H H 1 8.579 0.002 . . . . . . 28 A HN . 6851 1 274 . 1 1 28 28 ALA HA H 1 4.103 0.004 . . . . . . 28 A HA . 6851 1 275 . 1 1 28 28 ALA CA C 13 56.215 0.007 . . . . . . 28 A CA . 6851 1 276 . 1 1 28 28 ALA CB C 13 19.647 0.010 . . . . . . 28 A CB . 6851 1 277 . 1 1 28 28 ALA N N 15 119.172 0.013 . . . . . . 28 A N . 6851 1 278 . 1 1 29 29 LYS H H 1 8.247 0.005 . . . . . . 29 K HN . 6851 1 279 . 1 1 29 29 LYS HA H 1 4.318 0.003 . . . . . . 29 K HA . 6851 1 280 . 1 1 29 29 LYS HB2 H 1 1.924 0.004 . . . . . . 29 K QB . 6851 1 281 . 1 1 29 29 LYS HB3 H 1 1.924 0.004 . . . . . . 29 K QB . 6851 1 282 . 1 1 29 29 LYS HG2 H 1 1.428 0.002 . . . . . . 29 K HG1 . 6851 1 283 . 1 1 29 29 LYS HG3 H 1 1.539 0.001 . . . . . . 29 K HG2 . 6851 1 284 . 1 1 29 29 LYS HD2 H 1 1.734 0.005 . . . . . . 29 K QD . 6851 1 285 . 1 1 29 29 LYS HD3 H 1 1.734 0.005 . . . . . . 29 K QD . 6851 1 286 . 1 1 29 29 LYS HE2 H 1 3.145 0.000 . . . . . . 29 K HE1 . 6851 1 287 . 1 1 29 29 LYS CA C 13 59.166 0.000 . . . . . . 29 K CA . 6851 1 288 . 1 1 29 29 LYS CB C 13 33.903 0.050 . . . . . . 29 K CB . 6851 1 289 . 1 1 29 29 LYS CG C 13 26.342 0.014 . . . . . . 29 K CG . 6851 1 290 . 1 1 29 29 LYS CD C 13 30.292 0.010 . . . . . . 29 K CD . 6851 1 291 . 1 1 29 29 LYS N N 15 116.581 0.013 . . . . . . 29 K N . 6851 1 292 . 1 1 30 30 ASN H H 1 8.462 0.004 . . . . . . 30 N HN . 6851 1 293 . 1 1 30 30 ASN HA H 1 4.783 0.010 . . . . . . 30 N HA . 6851 1 294 . 1 1 30 30 ASN HB2 H 1 2.921 0.008 . . . . . . 30 N HB1 . 6851 1 295 . 1 1 30 30 ASN HB3 H 1 3.175 0.007 . . . . . . 30 N HB2 . 6851 1 296 . 1 1 30 30 ASN HD21 H 1 6.931 0.001 . . . . . . 30 N HD21 . 6851 1 297 . 1 1 30 30 ASN HD22 H 1 7.702 0.002 . . . . . . 30 N HD22 . 6851 1 298 . 1 1 30 30 ASN CA C 13 54.684 0.011 . . . . . . 30 N CA . 6851 1 299 . 1 1 30 30 ASN CB C 13 40.093 0.048 . . . . . . 30 N CB . 6851 1 300 . 1 1 30 30 ASN N N 15 117.947 0.010 . . . . . . 30 N N . 6851 1 301 . 1 1 30 30 ASN ND2 N 15 112.500 0.023 . . . . . . 30 N ND2 . 6851 1 302 . 1 1 31 31 CYS H H 1 8.372 0.003 . . . . . . 31 C HN . 6851 1 303 . 1 1 31 31 CYS HA H 1 3.961 0.002 . . . . . . 31 C HA . 6851 1 304 . 1 1 31 31 CYS HB2 H 1 2.774 0.001 . . . . . . 31 C HB1 . 6851 1 305 . 1 1 31 31 CYS HB3 H 1 3.020 0.002 . . . . . . 31 C HB2 . 6851 1 306 . 1 1 31 31 CYS CA C 13 63.030 0.020 . . . . . . 31 C CA . 6851 1 307 . 1 1 31 31 CYS CB C 13 27.700 0.008 . . . . . . 31 C CB . 6851 1 308 . 1 1 31 31 CYS N N 15 120.277 0.012 . . . . . . 31 C N . 6851 1 309 . 1 1 32 32 ARG H H 1 7.892 0.005 . . . . . . 32 R HN . 6851 1 310 . 1 1 32 32 ARG HA H 1 3.975 0.001 . . . . . . 32 R HA . 6851 1 311 . 1 1 32 32 ARG HB2 H 1 1.864 0.005 . . . . . . 32 R HB1 . 6851 1 312 . 1 1 32 32 ARG HB3 H 1 1.965 0.002 . . . . . . 32 R HB2 . 6851 1 313 . 1 1 32 32 ARG HG2 H 1 1.617 0.001 . . . . . . 32 R HG1 . 6851 1 314 . 1 1 32 32 ARG HG3 H 1 1.849 0.002 . . . . . . 32 R HG2 . 6851 1 315 . 1 1 32 32 ARG HD2 H 1 3.281 0.001 . . . . . . 32 R QD . 6851 1 316 . 1 1 32 32 ARG HD3 H 1 3.281 0.001 . . . . . . 32 R QD . 6851 1 317 . 1 1 32 32 ARG CA C 13 60.681 0.062 . . . . . . 32 R CA . 6851 1 318 . 1 1 32 32 ARG CB C 13 30.327 0.042 . . . . . . 32 R CB . 6851 1 319 . 1 1 32 32 ARG CG C 13 28.900 0.027 . . . . . . 32 R CG . 6851 1 320 . 1 1 32 32 ARG CD C 13 44.345 0.016 . . . . . . 32 R CD . 6851 1 321 . 1 1 32 32 ARG N N 15 120.481 0.012 . . . . . . 32 R N . 6851 1 322 . 1 1 33 33 SER H H 1 7.802 0.005 . . . . . . 33 S HN . 6851 1 323 . 1 1 33 33 SER HA H 1 4.423 0.004 . . . . . . 33 S HA . 6851 1 324 . 1 1 33 33 SER HB2 H 1 4.092 0.004 . . . . . . 33 S QB . 6851 1 325 . 1 1 33 33 SER HB3 H 1 4.092 0.004 . . . . . . 33 S QB . 6851 1 326 . 1 1 33 33 SER CA C 13 62.347 0.024 . . . . . . 33 S CA . 6851 1 327 . 1 1 33 33 SER CB C 13 63.959 0.034 . . . . . . 33 S CB . 6851 1 328 . 1 1 33 33 SER N N 15 114.802 0.003 . . . . . . 33 S N . 6851 1 329 . 1 1 34 34 LEU H H 1 7.824 0.004 . . . . . . 34 L HN . 6851 1 330 . 1 1 34 34 LEU HA H 1 3.974 0.004 . . . . . . 34 L HA . 6851 1 331 . 1 1 34 34 LEU HB2 H 1 1.681 0.000 . . . . . . 34 L HB1 . 6851 1 332 . 1 1 34 34 LEU HB3 H 1 1.681 0.000 . . . . . . 34 L HB2 . 6851 1 333 . 1 1 34 34 LEU HG H 1 1.497 0.004 . . . . . . 34 L HG . 6851 1 334 . 1 1 34 34 LEU CA C 13 60.382 0.034 . . . . . . 34 L CA . 6851 1 335 . 1 1 34 34 LEU CB C 13 43.257 0.010 . . . . . . 34 L CB . 6851 1 336 . 1 1 34 34 LEU CG C 13 28.107 0.073 . . . . . . 34 L CG . 6851 1 337 . 1 1 34 34 LEU N N 15 121.699 0.020 . . . . . . 34 L N . 6851 1 338 . 1 1 35 35 MET H H 1 8.231 0.005 . . . . . . 35 M HN . 6851 1 339 . 1 1 35 35 MET HA H 1 4.336 0.005 . . . . . . 35 M HA . 6851 1 340 . 1 1 35 35 MET HB2 H 1 2.077 0.003 . . . . . . 35 M QB . 6851 1 341 . 1 1 35 35 MET HB3 H 1 2.077 0.003 . . . . . . 35 M QB . 6851 1 342 . 1 1 35 35 MET HG2 H 1 2.571 0.003 . . . . . . 35 M QG . 6851 1 343 . 1 1 35 35 MET HG3 H 1 2.571 0.003 . . . . . . 35 M QG . 6851 1 344 . 1 1 35 35 MET CA C 13 59.525 0.067 . . . . . . 35 M CA . 6851 1 345 . 1 1 35 35 MET CB C 13 34.360 0.000 . . . . . . 35 M CB . 6851 1 346 . 1 1 35 35 MET CG C 13 33.567 0.065 . . . . . . 35 M CG . 6851 1 347 . 1 1 35 35 MET CE C 13 17.675 0.042 . . . . . . 35 M CE . 6851 1 348 . 1 1 35 35 MET N N 15 115.183 0.032 . . . . . . 35 M N . 6851 1 349 . 1 1 36 36 HIS H H 1 7.819 0.007 . . . . . . 36 H HN . 6851 1 350 . 1 1 36 36 HIS HA H 1 4.656 0.005 . . . . . . 36 H HA . 6851 1 351 . 1 1 36 36 HIS HB2 H 1 3.273 0.004 . . . . . . 36 H QB . 6851 1 352 . 1 1 36 36 HIS HB3 H 1 3.273 0.004 . . . . . . 36 H QB . 6851 1 353 . 1 1 36 36 HIS HD2 H 1 6.959 0.008 . . . . . . 36 H HD2 . 6851 1 354 . 1 1 36 36 HIS HE1 H 1 8.497 0.000 . . . . . . 36 H HE1 . 6851 1 355 . 1 1 36 36 HIS HE2 H 1 7.330 0.003 . . . . . . 36 H HE2 . 6851 1 356 . 1 1 36 36 HIS CA C 13 57.948 0.006 . . . . . . 36 H CA . 6851 1 357 . 1 1 36 36 HIS CB C 13 30.298 0.023 . . . . . . 36 H CB . 6851 1 358 . 1 1 36 36 HIS CD2 C 13 120.496 0.000 . . . . . . 36 H CD2 . 6851 1 359 . 1 1 36 36 HIS N N 15 114.133 0.042 . . . . . . 36 H N . 6851 1 360 . 1 1 37 37 HIS H H 1 7.930 0.009 . . . . . . 37 H HN . 6851 1 361 . 1 1 37 37 HIS HA H 1 4.652 0.002 . . . . . . 37 H HA . 6851 1 362 . 1 1 37 37 HIS HB2 H 1 3.046 0.003 . . . . . . 37 H HB1 . 6851 1 363 . 1 1 37 37 HIS HB3 H 1 3.446 0.005 . . . . . . 37 H HB2 . 6851 1 364 . 1 1 37 37 HIS HD2 H 1 7.708 0.014 . . . . . . 37 H HD2 . 6851 1 365 . 1 1 37 37 HIS HE1 H 1 8.534 0.002 . . . . . . 37 H HE1 . 6851 1 366 . 1 1 37 37 HIS CA C 13 58.809 0.022 . . . . . . 37 H CA . 6851 1 367 . 1 1 37 37 HIS CB C 13 33.201 0.020 . . . . . . 37 H CB . 6851 1 368 . 1 1 37 37 HIS CD2 C 13 122.608 0.000 . . . . . . 37 H CD2 . 6851 1 369 . 1 1 37 37 HIS N N 15 114.698 0.062 . . . . . . 37 H N . 6851 1 370 . 1 1 38 38 VAL H H 1 8.241 0.008 . . . . . . 38 V HN . 6851 1 371 . 1 1 38 38 VAL HA H 1 4.670 0.004 . . . . . . 38 V HA . 6851 1 372 . 1 1 38 38 VAL HB H 1 2.338 0.003 . . . . . . 38 V HB . 6851 1 373 . 1 1 38 38 VAL CA C 13 61.545 0.019 . . . . . . 38 V CA . 6851 1 374 . 1 1 38 38 VAL CB C 13 36.051 0.017 . . . . . . 38 V CB . 6851 1 375 . 1 1 38 38 VAL CG1 C 13 24.964 0.014 . . . . . . 38 V CG1 . 6851 1 376 . 1 1 38 38 VAL CG2 C 13 21.871 0.003 . . . . . . 38 V CG2 . 6851 1 377 . 1 1 38 38 VAL N N 15 116.829 0.117 . . . . . . 38 V N . 6851 1 378 . 1 1 39 39 LYS H H 1 8.701 0.004 . . . . . . 39 K HN . 6851 1 379 . 1 1 39 39 LYS HA H 1 4.301 0.004 . . . . . . 39 K HA . 6851 1 380 . 1 1 39 39 LYS HB2 H 1 1.633 0.003 . . . . . . 39 K HB1 . 6851 1 381 . 1 1 39 39 LYS HB3 H 1 1.738 0.003 . . . . . . 39 K HB2 . 6851 1 382 . 1 1 39 39 LYS HG2 H 1 1.413 0.012 . . . . . . 39 K HG1 . 6851 1 383 . 1 1 39 39 LYS HG3 H 1 1.514 0.008 . . . . . . 39 K HG2 . 6851 1 384 . 1 1 39 39 LYS HD2 H 1 1.725 0.005 . . . . . . 39 K QD . 6851 1 385 . 1 1 39 39 LYS HD3 H 1 1.725 0.005 . . . . . . 39 K QD . 6851 1 386 . 1 1 39 39 LYS HE2 H 1 3.034 0.004 . . . . . . 39 K QE . 6851 1 387 . 1 1 39 39 LYS HE3 H 1 3.034 0.004 . . . . . . 39 K QE . 6851 1 388 . 1 1 39 39 LYS CA C 13 59.221 0.017 . . . . . . 39 K CA . 6851 1 389 . 1 1 39 39 LYS CB C 13 35.834 0.021 . . . . . . 39 K CB . 6851 1 390 . 1 1 39 39 LYS CG C 13 26.035 0.007 . . . . . . 39 K CG . 6851 1 391 . 1 1 39 39 LYS CD C 13 30.299 0.017 . . . . . . 39 K CD . 6851 1 392 . 1 1 39 39 LYS CE C 13 43.322 0.025 . . . . . . 39 K CE . 6851 1 393 . 1 1 39 39 LYS N N 15 119.927 0.025 . . . . . . 39 K N . 6851 1 394 . 1 1 40 40 ASN H H 1 7.004 0.003 . . . . . . 40 N HN . 6851 1 395 . 1 1 40 40 ASN HA H 1 3.037 0.002 . . . . . . 40 N HA . 6851 1 396 . 1 1 40 40 ASN HB2 H 1 2.335 0.003 . . . . . . 40 N HB1 . 6851 1 397 . 1 1 40 40 ASN HB3 H 1 2.616 0.002 . . . . . . 40 N HB2 . 6851 1 398 . 1 1 40 40 ASN CA C 13 52.093 0.014 . . . . . . 40 N CA . 6851 1 399 . 1 1 40 40 ASN CB C 13 41.184 0.036 . . . . . . 40 N CB . 6851 1 400 . 1 1 40 40 ASN N N 15 110.395 0.044 . . . . . . 40 N N . 6851 1 401 . 1 1 41 41 ILE H H 1 8.838 0.005 . . . . . . 41 I HN . 6851 1 402 . 1 1 41 41 ILE HA H 1 3.619 0.006 . . . . . . 41 I HA . 6851 1 403 . 1 1 41 41 ILE HB H 1 1.846 0.003 . . . . . . 41 I HB . 6851 1 404 . 1 1 41 41 ILE HG12 H 1 0.999 0.007 . . . . . . 41 I HG11 . 6851 1 405 . 1 1 41 41 ILE HG13 H 1 2.064 0.004 . . . . . . 41 I HG12 . 6851 1 406 . 1 1 41 41 ILE CA C 13 66.626 0.046 . . . . . . 41 I CA . 6851 1 407 . 1 1 41 41 ILE CB C 13 38.334 0.166 . . . . . . 41 I CB . 6851 1 408 . 1 1 41 41 ILE CG1 C 13 31.857 0.053 . . . . . . 41 I CG1 . 6851 1 409 . 1 1 41 41 ILE CG2 C 13 17.286 0.011 . . . . . . 41 I CG2 . 6851 1 410 . 1 1 41 41 ILE CD1 C 13 14.791 0.022 . . . . . . 41 I CD1 . 6851 1 411 . 1 1 41 41 ILE N N 15 120.071 0.032 . . . . . . 41 I N . 6851 1 412 . 1 1 42 42 ALA H H 1 7.473 0.002 . . . . . . 42 A HN . 6851 1 413 . 1 1 42 42 ALA HA H 1 3.754 0.002 . . . . . . 42 A HA . 6851 1 414 . 1 1 42 42 ALA CA C 13 56.566 0.007 . . . . . . 42 A CA . 6851 1 415 . 1 1 42 42 ALA CB C 13 18.186 0.018 . . . . . . 42 A CB . 6851 1 416 . 1 1 42 42 ALA N N 15 122.441 0.020 . . . . . . 42 A N . 6851 1 417 . 1 1 43 43 GLU H H 1 8.540 0.003 . . . . . . 43 E HN . 6851 1 418 . 1 1 43 43 GLU HA H 1 4.044 0.004 . . . . . . 43 E HA . 6851 1 419 . 1 1 43 43 GLU HB2 H 1 1.969 0.004 . . . . . . 43 E HB1 . 6851 1 420 . 1 1 43 43 GLU HB3 H 1 2.187 0.003 . . . . . . 43 E HB2 . 6851 1 421 . 1 1 43 43 GLU HG2 H 1 2.314 0.010 . . . . . . 43 E HG1 . 6851 1 422 . 1 1 43 43 GLU HG3 H 1 2.731 0.004 . . . . . . 43 E HG2 . 6851 1 423 . 1 1 43 43 GLU CA C 13 60.387 0.000 . . . . . . 43 E CA . 6851 1 424 . 1 1 43 43 GLU CB C 13 31.600 0.042 . . . . . . 43 E CB . 6851 1 425 . 1 1 43 43 GLU CG C 13 38.140 0.057 . . . . . . 43 E CG . 6851 1 426 . 1 1 43 43 GLU N N 15 117.348 0.020 . . . . . . 43 E N . 6851 1 427 . 1 1 44 44 LEU H H 1 7.880 0.002 . . . . . . 44 L HN . 6851 1 428 . 1 1 44 44 LEU HA H 1 4.030 0.006 . . . . . . 44 L HA . 6851 1 429 . 1 1 44 44 LEU HB2 H 1 1.624 0.003 . . . . . . 44 L HB1 . 6851 1 430 . 1 1 44 44 LEU HB3 H 1 2.370 0.005 . . . . . . 44 L HB2 . 6851 1 431 . 1 1 44 44 LEU HG H 1 0.982 0.003 . . . . . . 44 L HG . 6851 1 432 . 1 1 44 44 LEU CA C 13 59.239 0.020 . . . . . . 44 L CA . 6851 1 433 . 1 1 44 44 LEU CB C 13 43.794 0.052 . . . . . . 44 L CB . 6851 1 434 . 1 1 44 44 LEU CG C 13 27.499 0.000 . . . . . . 44 L CG . 6851 1 435 . 1 1 44 44 LEU N N 15 120.880 0.024 . . . . . . 44 L N . 6851 1 436 . 1 1 45 45 ALA H H 1 8.321 0.006 . . . . . . 45 A HN . 6851 1 437 . 1 1 45 45 ALA HA H 1 3.977 0.004 . . . . . . 45 A HA . 6851 1 438 . 1 1 45 45 ALA CA C 13 54.763 0.033 . . . . . . 45 A CA . 6851 1 439 . 1 1 45 45 ALA CB C 13 20.083 0.003 . . . . . . 45 A CB . 6851 1 440 . 1 1 45 45 ALA N N 15 116.153 0.030 . . . . . . 45 A N . 6851 1 441 . 1 1 46 46 ALA H H 1 7.194 0.003 . . . . . . 46 A HN . 6851 1 442 . 1 1 46 46 ALA HA H 1 4.496 0.003 . . . . . . 46 A HA . 6851 1 443 . 1 1 46 46 ALA CA C 13 53.021 0.022 . . . . . . 46 A CA . 6851 1 444 . 1 1 46 46 ALA CB C 13 20.797 0.005 . . . . . . 46 A CB . 6851 1 445 . 1 1 46 46 ALA N N 15 117.836 0.013 . . . . . . 46 A N . 6851 1 446 . 1 1 47 47 LEU H H 1 7.323 0.003 . . . . . . 47 L HN . 6851 1 447 . 1 1 47 47 LEU HA H 1 4.519 0.006 . . . . . . 47 L HA . 6851 1 448 . 1 1 47 47 LEU HB2 H 1 1.533 0.010 . . . . . . 47 L HB1 . 6851 1 449 . 1 1 47 47 LEU HB3 H 1 2.060 0.004 . . . . . . 47 L HB2 . 6851 1 450 . 1 1 47 47 LEU HG H 1 2.269 0.004 . . . . . . 47 L HG . 6851 1 451 . 1 1 47 47 LEU CA C 13 56.594 0.054 . . . . . . 47 L CA . 6851 1 452 . 1 1 47 47 LEU CB C 13 44.535 0.027 . . . . . . 47 L CB . 6851 1 453 . 1 1 47 47 LEU CG C 13 27.175 0.000 . . . . . . 47 L CG . 6851 1 454 . 1 1 47 47 LEU CD1 C 13 23.927 0.008 . . . . . . 47 L CD1 . 6851 1 455 . 1 1 47 47 LEU CD2 C 13 28.884 0.026 . . . . . . 47 L CD2 . 6851 1 456 . 1 1 47 47 LEU N N 15 119.349 0.024 . . . . . . 47 L N . 6851 1 457 . 1 1 48 48 SER H H 1 9.326 0.015 . . . . . . 48 S HN . 6851 1 458 . 1 1 48 48 SER HA H 1 4.695 0.003 . . . . . . 48 S HA . 6851 1 459 . 1 1 48 48 SER HB2 H 1 4.143 0.007 . . . . . . 48 S HB1 . 6851 1 460 . 1 1 48 48 SER HB3 H 1 4.377 0.007 . . . . . . 48 S HB2 . 6851 1 461 . 1 1 48 48 SER CA C 13 58.210 0.022 . . . . . . 48 S CA . 6851 1 462 . 1 1 48 48 SER CB C 13 66.637 0.046 . . . . . . 48 S CB . 6851 1 463 . 1 1 48 48 SER N N 15 118.121 0.106 . . . . . . 48 S N . 6851 1 464 . 1 1 49 49 GLN H H 1 8.631 0.008 . . . . . . 49 Q HN . 6851 1 465 . 1 1 49 49 GLN HA H 1 3.559 0.003 . . . . . . 49 Q HA . 6851 1 466 . 1 1 49 49 GLN HB2 H 1 0.903 0.002 . . . . . . 49 Q HB1 . 6851 1 467 . 1 1 49 49 GLN HB3 H 1 1.491 0.006 . . . . . . 49 Q HB2 . 6851 1 468 . 1 1 49 49 GLN HG2 H 1 1.685 0.003 . . . . . . 49 Q HG1 . 6851 1 469 . 1 1 49 49 GLN HG3 H 1 2.095 0.004 . . . . . . 49 Q HG2 . 6851 1 470 . 1 1 49 49 GLN HE21 H 1 6.615 0.002 . . . . . . 49 Q HE21 . 6851 1 471 . 1 1 49 49 GLN HE22 H 1 7.398 0.002 . . . . . . 49 Q HE22 . 6851 1 472 . 1 1 49 49 GLN CA C 13 61.435 0.018 . . . . . . 49 Q CA . 6851 1 473 . 1 1 49 49 GLN CB C 13 28.968 0.040 . . . . . . 49 Q CB . 6851 1 474 . 1 1 49 49 GLN CG C 13 34.886 0.024 . . . . . . 49 Q CG . 6851 1 475 . 1 1 49 49 GLN N N 15 122.446 0.018 . . . . . . 49 Q N . 6851 1 476 . 1 1 49 49 GLN NE2 N 15 109.983 0.019 . . . . . . 49 Q NE2 . 6851 1 477 . 1 1 50 50 ASP H H 1 8.590 0.005 . . . . . . 50 D HN . 6851 1 478 . 1 1 50 50 ASP HA H 1 4.321 0.001 . . . . . . 50 D HA . 6851 1 479 . 1 1 50 50 ASP HB2 H 1 2.552 0.008 . . . . . . 50 D HB1 . 6851 1 480 . 1 1 50 50 ASP HB3 H 1 2.607 0.006 . . . . . . 50 D HB2 . 6851 1 481 . 1 1 50 50 ASP CA C 13 58.747 0.029 . . . . . . 50 D CA . 6851 1 482 . 1 1 50 50 ASP CB C 13 41.398 0.018 . . . . . . 50 D CB . 6851 1 483 . 1 1 50 50 ASP N N 15 120.041 0.023 . . . . . . 50 D N . 6851 1 484 . 1 1 51 51 GLU H H 1 8.027 0.003 . . . . . . 51 E HN . 6851 1 485 . 1 1 51 51 GLU HA H 1 4.063 0.004 . . . . . . 51 E HA . 6851 1 486 . 1 1 51 51 GLU HB2 H 1 1.984 0.007 . . . . . . 51 E HB1 . 6851 1 487 . 1 1 51 51 GLU HB3 H 1 2.366 0.003 . . . . . . 51 E HB2 . 6851 1 488 . 1 1 51 51 GLU HG2 H 1 2.325 0.000 . . . . . . 51 E HG1 . 6851 1 489 . 1 1 51 51 GLU HG3 H 1 2.381 0.002 . . . . . . 51 E HG2 . 6851 1 490 . 1 1 51 51 GLU CA C 13 60.621 0.056 . . . . . . 51 E CA . 6851 1 491 . 1 1 51 51 GLU CB C 13 31.240 0.050 . . . . . . 51 E CB . 6851 1 492 . 1 1 51 51 GLU CG C 13 38.656 0.006 . . . . . . 51 E CG . 6851 1 493 . 1 1 51 51 GLU N N 15 122.149 0.033 . . . . . . 51 E N . 6851 1 494 . 1 1 52 52 LEU H H 1 8.392 0.005 . . . . . . 52 L HN . 6851 1 495 . 1 1 52 52 LEU HA H 1 3.989 0.004 . . . . . . 52 L HA . 6851 1 496 . 1 1 52 52 LEU HB2 H 1 1.378 0.004 . . . . . . 52 L HB1 . 6851 1 497 . 1 1 52 52 LEU HB3 H 1 2.131 0.003 . . . . . . 52 L HB2 . 6851 1 498 . 1 1 52 52 LEU HG H 1 1.100 0.004 . . . . . . 52 L HG . 6851 1 499 . 1 1 52 52 LEU CA C 13 59.228 0.000 . . . . . . 52 L CA . 6851 1 500 . 1 1 52 52 LEU CB C 13 44.044 0.026 . . . . . . 52 L CB . 6851 1 501 . 1 1 52 52 LEU CG C 13 26.751 0.055 . . . . . . 52 L CG . 6851 1 502 . 1 1 52 52 LEU CD2 C 13 25.778 0.039 . . . . . . 52 L CD2 . 6851 1 503 . 1 1 52 52 LEU N N 15 118.977 0.016 . . . . . . 52 L N . 6851 1 504 . 1 1 53 53 THR H H 1 8.454 0.002 . . . . . . 53 T HN . 6851 1 505 . 1 1 53 53 THR HA H 1 4.426 0.002 . . . . . . 53 T HA . 6851 1 506 . 1 1 53 53 THR HB H 1 3.535 0.003 . . . . . . 53 T HB . 6851 1 507 . 1 1 53 53 THR CA C 13 68.913 0.002 . . . . . . 53 T CA . 6851 1 508 . 1 1 53 53 THR CB C 13 69.169 0.042 . . . . . . 53 T CB . 6851 1 509 . 1 1 53 53 THR CG2 C 13 22.523 0.029 . . . . . . 53 T CG2 . 6851 1 510 . 1 1 53 53 THR N N 15 119.594 0.028 . . . . . . 53 T N . 6851 1 511 . 1 1 54 54 SER H H 1 7.592 0.006 . . . . . . 54 S HN . 6851 1 512 . 1 1 54 54 SER HA H 1 4.163 0.002 . . . . . . 54 S HA . 6851 1 513 . 1 1 54 54 SER HB2 H 1 3.969 0.003 . . . . . . 54 S QB . 6851 1 514 . 1 1 54 54 SER HB3 H 1 3.969 0.003 . . . . . . 54 S QB . 6851 1 515 . 1 1 54 54 SER CA C 13 62.468 0.031 . . . . . . 54 S CA . 6851 1 516 . 1 1 54 54 SER CB C 13 63.859 0.022 . . . . . . 54 S CB . 6851 1 517 . 1 1 54 54 SER N N 15 116.854 0.030 . . . . . . 54 S N . 6851 1 518 . 1 1 55 55 ILE H H 1 7.859 0.004 . . . . . . 55 I HN . 6851 1 519 . 1 1 55 55 ILE HA H 1 3.465 0.003 . . . . . . 55 I HA . 6851 1 520 . 1 1 55 55 ILE HB H 1 1.552 0.006 . . . . . . 55 I HB . 6851 1 521 . 1 1 55 55 ILE HG12 H 1 0.188 0.005 . . . . . . 55 I HG11 . 6851 1 522 . 1 1 55 55 ILE HG13 H 1 1.689 0.004 . . . . . . 55 I HG12 . 6851 1 523 . 1 1 55 55 ILE CA C 13 65.781 0.010 . . . . . . 55 I CA . 6851 1 524 . 1 1 55 55 ILE CB C 13 40.579 0.042 . . . . . . 55 I CB . 6851 1 525 . 1 1 55 55 ILE CG1 C 13 30.033 0.055 . . . . . . 55 I CG1 . 6851 1 526 . 1 1 55 55 ILE CG2 C 13 18.687 0.000 . . . . . . 55 I CG2 . 6851 1 527 . 1 1 55 55 ILE CD1 C 13 16.010 0.017 . . . . . . 55 I CD1 . 6851 1 528 . 1 1 55 55 ILE N N 15 119.936 0.039 . . . . . . 55 I N . 6851 1 529 . 1 1 56 56 LEU H H 1 8.731 0.004 . . . . . . 56 L HN . 6851 1 530 . 1 1 56 56 LEU HA H 1 4.240 0.005 . . . . . . 56 L HA . 6851 1 531 . 1 1 56 56 LEU HB2 H 1 1.608 0.003 . . . . . . 56 L HB1 . 6851 1 532 . 1 1 56 56 LEU HB3 H 1 1.867 0.008 . . . . . . 56 L HB2 . 6851 1 533 . 1 1 56 56 LEU HG H 1 1.856 0.001 . . . . . . 56 L HG . 6851 1 534 . 1 1 56 56 LEU CA C 13 57.302 0.069 . . . . . . 56 L CA . 6851 1 535 . 1 1 56 56 LEU CB C 13 43.226 0.033 . . . . . . 56 L CB . 6851 1 536 . 1 1 56 56 LEU CG C 13 28.285 0.129 . . . . . . 56 L CG . 6851 1 537 . 1 1 56 56 LEU CD1 C 13 23.592 0.088 . . . . . . 56 L CD1 . 6851 1 538 . 1 1 56 56 LEU CD2 C 13 26.252 0.024 . . . . . . 56 L CD2 . 6851 1 539 . 1 1 56 56 LEU N N 15 115.261 0.020 . . . . . . 56 L N . 6851 1 540 . 1 1 57 57 GLY H H 1 8.058 0.003 . . . . . . 57 G HN . 6851 1 541 . 1 1 57 57 GLY HA2 H 1 3.900 0.002 . . . . . . 57 G HA1 . 6851 1 542 . 1 1 57 57 GLY HA3 H 1 4.166 0.004 . . . . . . 57 G HA2 . 6851 1 543 . 1 1 57 57 GLY CA C 13 47.134 0.018 . . . . . . 57 G CA . 6851 1 544 . 1 1 57 57 GLY N N 15 107.709 0.008 . . . . . . 57 G N . 6851 1 545 . 1 1 58 58 ASN H H 1 6.671 0.002 . . . . . . 58 N HN . 6851 1 546 . 1 1 58 58 ASN HA H 1 4.834 0.006 . . . . . . 58 N HA . 6851 1 547 . 1 1 58 58 ASN HB2 H 1 2.751 0.007 . . . . . . 58 N HB1 . 6851 1 548 . 1 1 58 58 ASN HB3 H 1 2.853 0.003 . . . . . . 58 N HB2 . 6851 1 549 . 1 1 58 58 ASN HD21 H 1 7.057 0.002 . . . . . . 58 N HD21 . 6851 1 550 . 1 1 58 58 ASN HD22 H 1 7.848 0.011 . . . . . . 58 N HD22 . 6851 1 551 . 1 1 58 58 ASN CA C 13 54.846 0.017 . . . . . . 58 N CA . 6851 1 552 . 1 1 58 58 ASN CB C 13 42.837 0.015 . . . . . . 58 N CB . 6851 1 553 . 1 1 58 58 ASN N N 15 114.576 0.015 . . . . . . 58 N N . 6851 1 554 . 1 1 58 58 ASN ND2 N 15 114.107 0.025 . . . . . . 58 N ND2 . 6851 1 555 . 1 1 59 59 ALA H H 1 9.210 0.003 . . . . . . 59 A HN . 6851 1 556 . 1 1 59 59 ALA HA H 1 4.290 0.005 . . . . . . 59 A HA . 6851 1 557 . 1 1 59 59 ALA CA C 13 55.926 0.063 . . . . . . 59 A CA . 6851 1 558 . 1 1 59 59 ALA CB C 13 19.660 0.025 . . . . . . 59 A CB . 6851 1 559 . 1 1 59 59 ALA N N 15 130.067 0.022 . . . . . . 59 A N . 6851 1 560 . 1 1 60 60 ALA H H 1 8.469 0.003 . . . . . . 60 A HN . 6851 1 561 . 1 1 60 60 ALA HA H 1 4.247 0.001 . . . . . . 60 A HA . 6851 1 562 . 1 1 60 60 ALA CA C 13 56.413 0.009 . . . . . . 60 A CA . 6851 1 563 . 1 1 60 60 ALA CB C 13 18.770 0.060 . . . . . . 60 A CB . 6851 1 564 . 1 1 60 60 ALA N N 15 123.626 0.071 . . . . . . 60 A N . 6851 1 565 . 1 1 61 61 ASN H H 1 8.535 0.004 . . . . . . 61 N HN . 6851 1 566 . 1 1 61 61 ASN HA H 1 4.524 0.004 . . . . . . 61 N HA . 6851 1 567 . 1 1 61 61 ASN HB2 H 1 2.438 0.006 . . . . . . 61 N HB1 . 6851 1 568 . 1 1 61 61 ASN HB3 H 1 3.395 0.006 . . . . . . 61 N HB2 . 6851 1 569 . 1 1 61 61 ASN HD21 H 1 7.035 0.004 . . . . . . 61 N HD21 . 6851 1 570 . 1 1 61 61 ASN HD22 H 1 7.532 0.002 . . . . . . 61 N HD22 . 6851 1 571 . 1 1 61 61 ASN CA C 13 57.209 0.038 . . . . . . 61 N CA . 6851 1 572 . 1 1 61 61 ASN CB C 13 39.013 0.034 . . . . . . 61 N CB . 6851 1 573 . 1 1 61 61 ASN N N 15 118.492 0.052 . . . . . . 61 N N . 6851 1 574 . 1 1 61 61 ASN ND2 N 15 110.163 0.047 . . . . . . 61 N ND2 . 6851 1 575 . 1 1 62 62 ALA H H 1 7.652 0.003 . . . . . . 62 A HN . 6851 1 576 . 1 1 62 62 ALA HA H 1 3.865 0.004 . . . . . . 62 A HA . 6851 1 577 . 1 1 62 62 ALA CA C 13 56.454 0.035 . . . . . . 62 A CA . 6851 1 578 . 1 1 62 62 ALA CB C 13 21.266 0.012 . . . . . . 62 A CB . 6851 1 579 . 1 1 62 62 ALA N N 15 119.557 0.025 . . . . . . 62 A N . 6851 1 580 . 1 1 63 63 LYS H H 1 8.107 0.005 . . . . . . 63 K HN . 6851 1 581 . 1 1 63 63 LYS HA H 1 3.949 0.002 . . . . . . 63 K HA . 6851 1 582 . 1 1 63 63 LYS HB2 H 1 1.829 0.006 . . . . . . 63 K HB1 . 6851 1 583 . 1 1 63 63 LYS HB3 H 1 2.003 0.003 . . . . . . 63 K HB2 . 6851 1 584 . 1 1 63 63 LYS HG2 H 1 1.391 0.000 . . . . . . 63 K HG1 . 6851 1 585 . 1 1 63 63 LYS HG3 H 1 1.495 0.003 . . . . . . 63 K HG2 . 6851 1 586 . 1 1 63 63 LYS HD2 H 1 1.675 0.000 . . . . . . 63 K QD . 6851 1 587 . 1 1 63 63 LYS HD3 H 1 1.675 0.000 . . . . . . 63 K QD . 6851 1 588 . 1 1 63 63 LYS HE2 H 1 3.136 0.000 . . . . . . 63 K HE1 . 6851 1 589 . 1 1 63 63 LYS HE3 H 1 3.160 0.000 . . . . . . 63 K HE2 . 6851 1 590 . 1 1 63 63 LYS CA C 13 61.047 0.010 . . . . . . 63 K CA . 6851 1 591 . 1 1 63 63 LYS CB C 13 33.540 0.026 . . . . . . 63 K CB . 6851 1 592 . 1 1 63 63 LYS CG C 13 26.208 0.014 . . . . . . 63 K CG . 6851 1 593 . 1 1 63 63 LYS CD C 13 30.164 0.000 . . . . . . 63 K CD . 6851 1 594 . 1 1 63 63 LYS N N 15 118.683 0.023 . . . . . . 63 K N . 6851 1 595 . 1 1 64 64 GLN H H 1 7.786 0.003 . . . . . . 64 Q HN . 6851 1 596 . 1 1 64 64 GLN HA H 1 4.104 0.006 . . . . . . 64 Q HA . 6851 1 597 . 1 1 64 64 GLN HB2 H 1 1.858 0.006 . . . . . . 64 Q HB1 . 6851 1 598 . 1 1 64 64 GLN HB3 H 1 2.179 0.005 . . . . . . 64 Q HB2 . 6851 1 599 . 1 1 64 64 GLN HG2 H 1 2.373 0.004 . . . . . . 64 Q HG1 . 6851 1 600 . 1 1 64 64 GLN HG3 H 1 2.604 0.004 . . . . . . 64 Q HG2 . 6851 1 601 . 1 1 64 64 GLN HE21 H 1 6.805 0.005 . . . . . . 64 Q HE21 . 6851 1 602 . 1 1 64 64 GLN HE22 H 1 7.301 0.002 . . . . . . 64 Q HE22 . 6851 1 603 . 1 1 64 64 GLN CA C 13 60.461 0.012 . . . . . . 64 Q CA . 6851 1 604 . 1 1 64 64 GLN CB C 13 30.288 0.046 . . . . . . 64 Q CB . 6851 1 605 . 1 1 64 64 GLN CG C 13 35.972 0.050 . . . . . . 64 Q CG . 6851 1 606 . 1 1 64 64 GLN N N 15 116.520 0.025 . . . . . . 64 Q N . 6851 1 607 . 1 1 64 64 GLN NE2 N 15 110.398 0.013 . . . . . . 64 Q NE2 . 6851 1 608 . 1 1 65 65 LEU H H 1 7.936 0.005 . . . . . . 65 L HN . 6851 1 609 . 1 1 65 65 LEU HA H 1 4.359 0.006 . . . . . . 65 L HA . 6851 1 610 . 1 1 65 65 LEU HB2 H 1 1.832 0.011 . . . . . . 65 L HB1 . 6851 1 611 . 1 1 65 65 LEU HB3 H 1 1.937 0.005 . . . . . . 65 L HB2 . 6851 1 612 . 1 1 65 65 LEU HG H 1 0.901 0.005 . . . . . . 65 L HG . 6851 1 613 . 1 1 65 65 LEU CA C 13 59.236 0.017 . . . . . . 65 L CA . 6851 1 614 . 1 1 65 65 LEU CB C 13 42.949 0.036 . . . . . . 65 L CB . 6851 1 615 . 1 1 65 65 LEU CG C 13 28.510 0.083 . . . . . . 65 L CG . 6851 1 616 . 1 1 65 65 LEU CD1 C 13 24.757 0.000 . . . . . . 65 L CD1 . 6851 1 617 . 1 1 65 65 LEU CD2 C 13 24.784 0.026 . . . . . . 65 L CD2 . 6851 1 618 . 1 1 65 65 LEU N N 15 122.447 0.022 . . . . . . 65 L N . 6851 1 619 . 1 1 66 66 TYR H H 1 9.022 0.004 . . . . . . 66 Y HN . 6851 1 620 . 1 1 66 66 TYR HA H 1 3.837 0.004 . . . . . . 66 Y HA . 6851 1 621 . 1 1 66 66 TYR HB2 H 1 3.074 0.005 . . . . . . 66 Y QB . 6851 1 622 . 1 1 66 66 TYR HB3 H 1 3.074 0.005 . . . . . . 66 Y QB . 6851 1 623 . 1 1 66 66 TYR HD1 H 1 7.078 0.008 . . . . . . 66 Y QD . 6851 1 624 . 1 1 66 66 TYR HD2 H 1 7.078 0.008 . . . . . . 66 Y QD . 6851 1 625 . 1 1 66 66 TYR HE1 H 1 6.720 0.003 . . . . . . 66 Y QE . 6851 1 626 . 1 1 66 66 TYR HE2 H 1 6.720 0.003 . . . . . . 66 Y QE . 6851 1 627 . 1 1 66 66 TYR CA C 13 64.397 0.067 . . . . . . 66 Y CA . 6851 1 628 . 1 1 66 66 TYR CB C 13 40.686 0.000 . . . . . . 66 Y CB . 6851 1 629 . 1 1 66 66 TYR N N 15 120.136 0.023 . . . . . . 66 Y N . 6851 1 630 . 1 1 67 67 ASP H H 1 9.504 0.005 . . . . . . 67 D HN . 6851 1 631 . 1 1 67 67 ASP HA H 1 4.498 0.001 . . . . . . 67 D HA . 6851 1 632 . 1 1 67 67 ASP HB2 H 1 2.593 0.005 . . . . . . 67 D HB1 . 6851 1 633 . 1 1 67 67 ASP HB3 H 1 2.986 0.008 . . . . . . 67 D HB2 . 6851 1 634 . 1 1 67 67 ASP CA C 13 58.511 0.022 . . . . . . 67 D CA . 6851 1 635 . 1 1 67 67 ASP CB C 13 40.132 0.052 . . . . . . 67 D CB . 6851 1 636 . 1 1 67 67 ASP N N 15 119.972 0.047 . . . . . . 67 D N . 6851 1 637 . 1 1 68 68 PHE H H 1 8.105 0.005 . . . . . . 68 F HN . 6851 1 638 . 1 1 68 68 PHE HA H 1 4.288 0.004 . . . . . . 68 F HA . 6851 1 639 . 1 1 68 68 PHE HB2 H 1 3.362 0.016 . . . . . . 68 F QB . 6851 1 640 . 1 1 68 68 PHE HB3 H 1 3.362 0.016 . . . . . . 68 F QB . 6851 1 641 . 1 1 68 68 PHE HD1 H 1 7.172 0.005 . . . . . . 68 F QD . 6851 1 642 . 1 1 68 68 PHE HD2 H 1 7.172 0.005 . . . . . . 68 F QD . 6851 1 643 . 1 1 68 68 PHE HE1 H 1 6.717 0.004 . . . . . . 68 F QE . 6851 1 644 . 1 1 68 68 PHE HE2 H 1 6.717 0.004 . . . . . . 68 F QE . 6851 1 645 . 1 1 68 68 PHE HZ H 1 6.352 0.005 . . . . . . 68 F HZ . 6851 1 646 . 1 1 68 68 PHE CA C 13 63.230 0.050 . . . . . . 68 F CA . 6851 1 647 . 1 1 68 68 PHE CB C 13 40.377 0.000 . . . . . . 68 F CB . 6851 1 648 . 1 1 68 68 PHE N N 15 124.319 0.026 . . . . . . 68 F N . 6851 1 649 . 1 1 69 69 ILE H H 1 7.937 0.002 . . . . . . 69 I HN . 6851 1 650 . 1 1 69 69 ILE HA H 1 3.405 0.003 . . . . . . 69 I HA . 6851 1 651 . 1 1 69 69 ILE HB H 1 1.847 0.003 . . . . . . 69 I HB . 6851 1 652 . 1 1 69 69 ILE HG12 H 1 1.078 0.004 . . . . . . 69 I HG11 . 6851 1 653 . 1 1 69 69 ILE HG13 H 1 1.908 0.008 . . . . . . 69 I HG12 . 6851 1 654 . 1 1 69 69 ILE CA C 13 64.571 0.037 . . . . . . 69 I CA . 6851 1 655 . 1 1 69 69 ILE CB C 13 39.060 0.069 . . . . . . 69 I CB . 6851 1 656 . 1 1 69 69 ILE CG1 C 13 31.169 0.043 . . . . . . 69 I CG1 . 6851 1 657 . 1 1 69 69 ILE CG2 C 13 19.134 0.017 . . . . . . 69 I CG2 . 6851 1 658 . 1 1 69 69 ILE CD1 C 13 13.963 0.012 . . . . . . 69 I CD1 . 6851 1 659 . 1 1 69 69 ILE N N 15 116.784 0.037 . . . . . . 69 I N . 6851 1 660 . 1 1 70 70 HIS H H 1 7.459 0.004 . . . . . . 70 H HN . 6851 1 661 . 1 1 70 70 HIS HA H 1 4.331 0.003 . . . . . . 70 H HA . 6851 1 662 . 1 1 70 70 HIS HB2 H 1 2.657 0.008 . . . . . . 70 H HB1 . 6851 1 663 . 1 1 70 70 HIS HB3 H 1 3.469 0.005 . . . . . . 70 H HB2 . 6851 1 664 . 1 1 70 70 HIS HD2 H 1 7.083 0.005 . . . . . . 70 H HD2 . 6851 1 665 . 1 1 70 70 HIS HE1 H 1 8.629 0.008 . . . . . . 70 H HE1 . 6851 1 666 . 1 1 70 70 HIS CA C 13 57.302 0.050 . . . . . . 70 H CA . 6851 1 667 . 1 1 70 70 HIS CB C 13 29.550 0.031 . . . . . . 70 H CB . 6851 1 668 . 1 1 70 70 HIS CE1 C 13 137.661 0.021 . . . . . . 70 H CE1 . 6851 1 669 . 1 1 70 70 HIS N N 15 112.181 0.034 . . . . . . 70 H N . 6851 1 670 . 1 1 71 71 THR H H 1 7.555 0.006 . . . . . . 71 T HN . 6851 1 671 . 1 1 71 71 THR HA H 1 4.234 0.004 . . . . . . 71 T HA . 6851 1 672 . 1 1 71 71 THR HB H 1 4.054 0.003 . . . . . . 71 T HB . 6851 1 673 . 1 1 71 71 THR CA C 13 65.458 0.060 . . . . . . 71 T CA . 6851 1 674 . 1 1 71 71 THR CB C 13 70.656 0.039 . . . . . . 71 T CB . 6851 1 675 . 1 1 71 71 THR CG2 C 13 21.829 0.025 . . . . . . 71 T CG2 . 6851 1 676 . 1 1 71 71 THR N N 15 121.414 0.023 . . . . . . 71 T N . 6851 1 677 . 1 1 72 72 SER H H 1 8.831 0.005 . . . . . . 72 S HN . 6851 1 678 . 1 1 72 72 SER HA H 1 4.712 0.004 . . . . . . 72 S HA . 6851 1 679 . 1 1 72 72 SER HB2 H 1 3.966 0.008 . . . . . . 72 S QB . 6851 1 680 . 1 1 72 72 SER HB3 H 1 3.966 0.008 . . . . . . 72 S QB . 6851 1 681 . 1 1 72 72 SER CA C 13 59.039 0.022 . . . . . . 72 S CA . 6851 1 682 . 1 1 72 72 SER CB C 13 64.715 0.057 . . . . . . 72 S CB . 6851 1 683 . 1 1 72 72 SER N N 15 122.574 0.037 . . . . . . 72 S N . 6851 1 684 . 1 1 73 73 PHE H H 1 8.230 0.006 . . . . . . 73 F HN . 6851 1 685 . 1 1 73 73 PHE HA H 1 4.466 0.005 . . . . . . 73 F HA . 6851 1 686 . 1 1 73 73 PHE HB2 H 1 3.133 0.007 . . . . . . 73 F HB1 . 6851 1 687 . 1 1 73 73 PHE HB3 H 1 3.318 0.004 . . . . . . 73 F HB2 . 6851 1 688 . 1 1 73 73 PHE HD1 H 1 7.205 0.007 . . . . . . 73 F QD . 6851 1 689 . 1 1 73 73 PHE HD2 H 1 7.205 0.007 . . . . . . 73 F QD . 6851 1 690 . 1 1 73 73 PHE HE1 H 1 6.987 0.004 . . . . . . 73 F QE . 6851 1 691 . 1 1 73 73 PHE HE2 H 1 6.987 0.004 . . . . . . 73 F QE . 6851 1 692 . 1 1 73 73 PHE HZ H 1 6.714 0.002 . . . . . . 73 F HZ . 6851 1 693 . 1 1 73 73 PHE CA C 13 60.097 0.026 . . . . . . 73 F CA . 6851 1 694 . 1 1 73 73 PHE CB C 13 40.378 0.092 . . . . . . 73 F CB . 6851 1 695 . 1 1 73 73 PHE CD1 C 13 132.424 0.000 . . . . . . 73 F CD1 . 6851 1 696 . 1 1 73 73 PHE N N 15 122.494 0.021 . . . . . . 73 F N . 6851 1 697 . 1 1 74 74 ALA H H 1 8.301 0.006 . . . . . . 74 A HN . 6851 1 698 . 1 1 74 74 ALA HA H 1 4.447 0.003 . . . . . . 74 A HA . 6851 1 699 . 1 1 74 74 ALA CA C 13 53.446 0.043 . . . . . . 74 A CA . 6851 1 700 . 1 1 74 74 ALA CB C 13 21.043 0.028 . . . . . . 74 A CB . 6851 1 701 . 1 1 74 74 ALA N N 15 120.632 0.051 . . . . . . 74 A N . 6851 1 702 . 1 1 75 75 GLU H H 1 8.212 0.005 . . . . . . 75 E HN . 6851 1 703 . 1 1 75 75 GLU HA H 1 4.312 0.002 . . . . . . 75 E HA . 6851 1 704 . 1 1 75 75 GLU HB2 H 1 1.983 0.006 . . . . . . 75 E HB1 . 6851 1 705 . 1 1 75 75 GLU HB3 H 1 2.067 0.004 . . . . . . 75 E HB2 . 6851 1 706 . 1 1 75 75 GLU HG2 H 1 2.271 0.009 . . . . . . 75 E QG . 6851 1 707 . 1 1 75 75 GLU HG3 H 1 2.271 0.009 . . . . . . 75 E QG . 6851 1 708 . 1 1 75 75 GLU CA C 13 57.819 0.000 . . . . . . 75 E CA . 6851 1 709 . 1 1 75 75 GLU CB C 13 31.472 0.003 . . . . . . 75 E CB . 6851 1 710 . 1 1 75 75 GLU CG C 13 37.257 0.028 . . . . . . 75 E CG . 6851 1 711 . 1 1 75 75 GLU N N 15 120.023 0.011 . . . . . . 75 E N . 6851 1 712 . 1 1 76 76 VAL H H 1 8.257 0.003 . . . . . . 76 V HN . 6851 1 713 . 1 1 76 76 VAL HA H 1 4.191 0.003 . . . . . . 76 V HA . 6851 1 714 . 1 1 76 76 VAL HB H 1 2.138 0.006 . . . . . . 76 V HB . 6851 1 715 . 1 1 76 76 VAL CA C 13 63.483 0.033 . . . . . . 76 V CA . 6851 1 716 . 1 1 76 76 VAL CB C 13 33.941 0.022 . . . . . . 76 V CB . 6851 1 717 . 1 1 76 76 VAL N N 15 122.014 0.017 . . . . . . 76 V N . 6851 1 718 . 1 1 77 77 VAL H H 1 8.309 0.004 . . . . . . 77 V HN . 6851 1 719 . 1 1 77 77 VAL HA H 1 4.197 0.001 . . . . . . 77 V HA . 6851 1 720 . 1 1 77 77 VAL HB H 1 2.128 0.004 . . . . . . 77 V HB . 6851 1 721 . 1 1 77 77 VAL CA C 13 63.417 0.000 . . . . . . 77 V CA . 6851 1 722 . 1 1 77 77 VAL CB C 13 33.951 0.010 . . . . . . 77 V CB . 6851 1 723 . 1 1 77 77 VAL N N 15 124.437 0.022 . . . . . . 77 V N . 6851 1 724 . 1 1 78 78 SER H H 1 8.479 0.004 . . . . . . 78 S HN . 6851 1 725 . 1 1 78 78 SER HA H 1 4.509 0.003 . . . . . . 78 S HA . 6851 1 726 . 1 1 78 78 SER HB2 H 1 3.908 0.004 . . . . . . 78 S QB . 6851 1 727 . 1 1 78 78 SER HB3 H 1 3.908 0.004 . . . . . . 78 S QB . 6851 1 728 . 1 1 78 78 SER CA C 13 59.271 0.017 . . . . . . 78 S CA . 6851 1 729 . 1 1 78 78 SER CB C 13 65.030 0.016 . . . . . . 78 S CB . 6851 1 730 . 1 1 78 78 SER N N 15 120.037 0.018 . . . . . . 78 S N . 6851 1 731 . 1 1 79 79 LYS H H 1 8.460 0.001 . . . . . . 79 K HN . 6851 1 732 . 1 1 79 79 LYS HA H 1 4.373 0.000 . . . . . . 79 K HA . 6851 1 733 . 1 1 79 79 LYS HB2 H 1 1.829 0.000 . . . . . . 79 K HB1 . 6851 1 734 . 1 1 79 79 LYS HB3 H 1 1.925 0.000 . . . . . . 79 K HB2 . 6851 1 735 . 1 1 79 79 LYS CB C 13 34.220 0.000 . . . . . . 79 K CB . 6851 1 736 . 1 1 79 79 LYS CD C 13 28.281 2.383 . . . . . . 79 K CD . 6851 1 737 . 1 1 79 79 LYS N N 15 123.795 0.116 . . . . . . 79 K N . 6851 1 738 . 1 1 80 80 GLY H H 1 8.464 0.001 . . . . . . 80 G HN . 6851 1 739 . 1 1 80 80 GLY HA2 H 1 4.019 0.001 . . . . . . 80 G QA . 6851 1 740 . 1 1 80 80 GLY HA3 H 1 4.019 0.001 . . . . . . 80 G QA . 6851 1 741 . 1 1 80 80 GLY CA C 13 46.543 0.000 . . . . . . 80 G CA . 6851 1 742 . 1 1 80 80 GLY N N 15 109.947 0.019 . . . . . . 80 G N . 6851 1 743 . 1 1 81 81 LYS H H 1 8.312 0.006 . . . . . . 81 K HN . 6851 1 744 . 1 1 81 81 LYS HA H 1 4.380 0.005 . . . . . . 81 K HA . 6851 1 745 . 1 1 81 81 LYS HB2 H 1 1.819 0.000 . . . . . . 81 K HB1 . 6851 1 746 . 1 1 81 81 LYS HB3 H 1 1.920 0.000 . . . . . . 81 K HB2 . 6851 1 747 . 1 1 81 81 LYS CA C 13 57.684 0.024 . . . . . . 81 K CA . 6851 1 748 . 1 1 81 81 LYS CB C 13 33.978 0.000 . . . . . . 81 K CB . 6851 1 749 . 1 1 81 81 LYS CG C 13 26.190 0.000 . . . . . . 81 K CG . 6851 1 750 . 1 1 81 81 LYS CD C 13 30.472 0.000 . . . . . . 81 K CD . 6851 1 751 . 1 1 81 81 LYS CE C 13 43.576 0.000 . . . . . . 81 K CE . 6851 1 752 . 1 1 81 81 LYS N N 15 120.937 0.040 . . . . . . 81 K N . 6851 1 753 . 1 1 82 82 GLY H H 1 8.539 0.003 . . . . . . 82 G HN . 6851 1 754 . 1 1 82 82 GLY HA2 H 1 3.999 0.002 . . . . . . 82 G QA . 6851 1 755 . 1 1 82 82 GLY HA3 H 1 3.999 0.002 . . . . . . 82 G QA . 6851 1 756 . 1 1 82 82 GLY CA C 13 46.505 0.062 . . . . . . 82 G CA . 6851 1 757 . 1 1 82 82 GLY N N 15 110.346 0.039 . . . . . . 82 G N . 6851 1 758 . 1 1 83 83 LYS H H 1 8.179 0.004 . . . . . . 83 K HN . 6851 1 759 . 1 1 83 83 LYS HA H 1 4.394 0.002 . . . . . . 83 K HA . 6851 1 760 . 1 1 83 83 LYS HB2 H 1 1.789 0.000 . . . . . . 83 K HB1 . 6851 1 761 . 1 1 83 83 LYS HB3 H 1 1.902 0.000 . . . . . . 83 K HB2 . 6851 1 762 . 1 1 83 83 LYS HG2 H 1 1.448 0.000 . . . . . . 83 K QG . 6851 1 763 . 1 1 83 83 LYS HG3 H 1 1.448 0.000 . . . . . . 83 K QG . 6851 1 764 . 1 1 83 83 LYS CA C 13 57.590 0.000 . . . . . . 83 K CA . 6851 1 765 . 1 1 83 83 LYS CB C 13 34.646 0.000 . . . . . . 83 K CB . 6851 1 766 . 1 1 83 83 LYS CG C 13 26.016 0.000 . . . . . . 83 K CG . 6851 1 767 . 1 1 83 83 LYS CD C 13 30.449 0.000 . . . . . . 83 K CD . 6851 1 768 . 1 1 83 83 LYS CE C 13 43.537 0.038 . . . . . . 83 K CE . 6851 1 769 . 1 1 83 83 LYS N N 15 121.415 0.017 . . . . . . 83 K N . 6851 1 770 . 1 1 84 84 LYS H H 1 8.082 0.007 . . . . . . 84 K HN . 6851 1 771 . 1 1 84 84 LYS HA H 1 4.192 0.000 . . . . . . 84 K HA . 6851 1 772 . 1 1 84 84 LYS CA C 13 59.345 0.000 . . . . . . 84 K CA . 6851 1 773 . 1 1 84 84 LYS CB C 13 34.795 0.000 . . . . . . 84 K CB . 6851 1 774 . 1 1 84 84 LYS N N 15 128.281 0.283 . . . . . . 84 K N . 6851 1 stop_ save_