data_15485 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15485 _Entry.Title ; Segmental isotope labeling of Npl3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-09-24 _Entry.Accession_date 2007-09-24 _Entry.Last_release_date 2008-06-26 _Entry.Original_release_date 2008-06-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Lenka Skrisovska . . . 15485 2 Frederic Allain . H-T. . 15485 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Allain group, ETH Zurich' . 15485 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15485 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 237 15485 '15N chemical shifts' 73 15485 '1H chemical shifts' 513 15485 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 . . 2008-06-26 2007-09-24 original author . 15485 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15487 'Npl3p RRM2' 15485 PDB 2JVO 'BMRB Entry Tracking System' 15485 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15485 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17936301 _Citation.Full_citation . _Citation.Title 'Improved segmental isotope labeling methods for the NMR study of multidomain or large proteins: application to the RRMs of Npl3p and hnRNP L.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 375 _Citation.Journal_issue 1 _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 151 _Citation.Page_last 164 _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 Lenka Skrisovska . . . 15485 1 2 Frederic Allain . H-T. . 15485 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID EPL 15485 1 NMR 15485 1 'Segmental labeling' 15485 1 'Structural Biology' 15485 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15485 _Assembly.ID 1 _Assembly.Name 'Npl3 RRM1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12239 _Assembly.Enzyme_commission_number . _Assembly.Details 'RNA binding protein, RNA recognition motif' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'RRM 1' 1 $Npl3_RRM1 A . yes native no no 1 'RNA binding' . 15485 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'RNA recognition motif' 15485 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Npl3_RRM1 _Entity.Sf_category entity _Entity.Sf_framecode Npl3_RRM1 _Entity.Entry_ID 15485 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Npl3_RRM1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MHHRQEGELSNTRLFVRPFP LDVQESELNEIFGPFGPMKE VKILNGFAFVEFEEAESAAK AIEEVHGKSFANQPLEVVYS KLPAKRYR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-20 represent a N-terminal sequence originated from pET28a+ vector which includes His tag' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Npl3 RRM1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12239 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JVO . "Segmental Isotope Labeling Of Npl3" . . . . . 100.00 108 100.00 100.00 2.15e-70 . . . . 15485 1 2 no PDB 2OSQ . "Nmr Structure Of Rrm-1 Of Yeast Npl3 Protein" . . . . . 68.52 74 100.00 100.00 1.61e-43 . . . . 15485 1 3 no EMBL CAA46817 . "nucleolar protein [Saccharomyces cerevisiae]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 4 no EMBL CAA50291 . "Mts1p [Saccharomyces cerevisiae]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 5 no EMBL CAY78932 . "Npl3p [Saccharomyces cerevisiae EC1118]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 6 no GB AAA34818 . "Npl3p [Saccharomyces cerevisiae]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 7 no GB AAB64865 . "Npl3p: nucleolar RNA processing and export protein [Saccharomyces cerevisiae]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 8 no GB AHY75384 . "Npl3p [Saccharomyces cerevisiae YJM993]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 9 no GB AJP38110 . "Npl3p [Saccharomyces cerevisiae YJM1078]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 10 no GB AJU58232 . "Npl3p [Saccharomyces cerevisiae YJM189]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 11 no REF NP_010720 . "mRNA-binding protein NPL3 [Saccharomyces cerevisiae S288c]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 12 no SP Q01560 . "RecName: Full=Nucleolar protein 3; AltName: Full=Mitochondrial targeting suppressor 1 protein; AltName: Full=Nuclear polyadenyl" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 13 no TPG DAA12270 . "TPA: mRNA-binding protein NPL3 [Saccharomyces cerevisiae S288c]" . . . . . 81.48 414 100.00 100.00 3.78e-52 . . . . 15485 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'RNA binding protein' 15485 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 . 15485 1 2 . GLY . 15485 1 3 . SER . 15485 1 4 . SER . 15485 1 5 . HIS . 15485 1 6 . HIS . 15485 1 7 . HIS . 15485 1 8 . HIS . 15485 1 9 . HIS . 15485 1 10 . HIS . 15485 1 11 . SER . 15485 1 12 . SER . 15485 1 13 . GLY . 15485 1 14 . LEU . 15485 1 15 . VAL . 15485 1 16 . PRO . 15485 1 17 . ARG . 15485 1 18 . GLY . 15485 1 19 . SER . 15485 1 20 . HIS . 15485 1 21 . MET . 15485 1 22 . HIS . 15485 1 23 . HIS . 15485 1 24 . ARG . 15485 1 25 . GLN . 15485 1 26 . GLU . 15485 1 27 . GLY . 15485 1 28 . GLU . 15485 1 29 . LEU . 15485 1 30 . SER . 15485 1 31 . ASN . 15485 1 32 . THR . 15485 1 33 . ARG . 15485 1 34 . LEU . 15485 1 35 . PHE . 15485 1 36 . VAL . 15485 1 37 . ARG . 15485 1 38 . PRO . 15485 1 39 . PHE . 15485 1 40 . PRO . 15485 1 41 . LEU . 15485 1 42 . ASP . 15485 1 43 . VAL . 15485 1 44 . GLN . 15485 1 45 . GLU . 15485 1 46 . SER . 15485 1 47 . GLU . 15485 1 48 . LEU . 15485 1 49 . ASN . 15485 1 50 . GLU . 15485 1 51 . ILE . 15485 1 52 . PHE . 15485 1 53 . GLY . 15485 1 54 . PRO . 15485 1 55 . PHE . 15485 1 56 . GLY . 15485 1 57 . PRO . 15485 1 58 . MET . 15485 1 59 . LYS . 15485 1 60 . GLU . 15485 1 61 . VAL . 15485 1 62 . LYS . 15485 1 63 . ILE . 15485 1 64 . LEU . 15485 1 65 . ASN . 15485 1 66 . GLY . 15485 1 67 . PHE . 15485 1 68 . ALA . 15485 1 69 . PHE . 15485 1 70 . VAL . 15485 1 71 . GLU . 15485 1 72 . PHE . 15485 1 73 . GLU . 15485 1 74 . GLU . 15485 1 75 . ALA . 15485 1 76 . GLU . 15485 1 77 . SER . 15485 1 78 . ALA . 15485 1 79 . ALA . 15485 1 80 . LYS . 15485 1 81 . ALA . 15485 1 82 . ILE . 15485 1 83 . GLU . 15485 1 84 . GLU . 15485 1 85 . VAL . 15485 1 86 . HIS . 15485 1 87 . GLY . 15485 1 88 . LYS . 15485 1 89 . SER . 15485 1 90 . PHE . 15485 1 91 . ALA . 15485 1 92 . ASN . 15485 1 93 . GLN . 15485 1 94 . PRO . 15485 1 95 . LEU . 15485 1 96 . GLU . 15485 1 97 . VAL . 15485 1 98 . VAL . 15485 1 99 . TYR . 15485 1 100 . SER . 15485 1 101 . LYS . 15485 1 102 . LEU . 15485 1 103 . PRO . 15485 1 104 . ALA . 15485 1 105 . LYS . 15485 1 106 . ARG . 15485 1 107 . TYR . 15485 1 108 . ARG . 15485 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 15485 1 . GLY 2 2 15485 1 . SER 3 3 15485 1 . SER 4 4 15485 1 . HIS 5 5 15485 1 . HIS 6 6 15485 1 . HIS 7 7 15485 1 . HIS 8 8 15485 1 . HIS 9 9 15485 1 . HIS 10 10 15485 1 . SER 11 11 15485 1 . SER 12 12 15485 1 . GLY 13 13 15485 1 . LEU 14 14 15485 1 . VAL 15 15 15485 1 . PRO 16 16 15485 1 . ARG 17 17 15485 1 . GLY 18 18 15485 1 . SER 19 19 15485 1 . HIS 20 20 15485 1 . MET 21 21 15485 1 . HIS 22 22 15485 1 . HIS 23 23 15485 1 . ARG 24 24 15485 1 . GLN 25 25 15485 1 . GLU 26 26 15485 1 . GLY 27 27 15485 1 . GLU 28 28 15485 1 . LEU 29 29 15485 1 . SER 30 30 15485 1 . ASN 31 31 15485 1 . THR 32 32 15485 1 . ARG 33 33 15485 1 . LEU 34 34 15485 1 . PHE 35 35 15485 1 . VAL 36 36 15485 1 . ARG 37 37 15485 1 . PRO 38 38 15485 1 . PHE 39 39 15485 1 . PRO 40 40 15485 1 . LEU 41 41 15485 1 . ASP 42 42 15485 1 . VAL 43 43 15485 1 . GLN 44 44 15485 1 . GLU 45 45 15485 1 . SER 46 46 15485 1 . GLU 47 47 15485 1 . LEU 48 48 15485 1 . ASN 49 49 15485 1 . GLU 50 50 15485 1 . ILE 51 51 15485 1 . PHE 52 52 15485 1 . GLY 53 53 15485 1 . PRO 54 54 15485 1 . PHE 55 55 15485 1 . GLY 56 56 15485 1 . PRO 57 57 15485 1 . MET 58 58 15485 1 . LYS 59 59 15485 1 . GLU 60 60 15485 1 . VAL 61 61 15485 1 . LYS 62 62 15485 1 . ILE 63 63 15485 1 . LEU 64 64 15485 1 . ASN 65 65 15485 1 . GLY 66 66 15485 1 . PHE 67 67 15485 1 . ALA 68 68 15485 1 . PHE 69 69 15485 1 . VAL 70 70 15485 1 . GLU 71 71 15485 1 . PHE 72 72 15485 1 . GLU 73 73 15485 1 . GLU 74 74 15485 1 . ALA 75 75 15485 1 . GLU 76 76 15485 1 . SER 77 77 15485 1 . ALA 78 78 15485 1 . ALA 79 79 15485 1 . LYS 80 80 15485 1 . ALA 81 81 15485 1 . ILE 82 82 15485 1 . GLU 83 83 15485 1 . GLU 84 84 15485 1 . VAL 85 85 15485 1 . HIS 86 86 15485 1 . GLY 87 87 15485 1 . LYS 88 88 15485 1 . SER 89 89 15485 1 . PHE 90 90 15485 1 . ALA 91 91 15485 1 . ASN 92 92 15485 1 . GLN 93 93 15485 1 . PRO 94 94 15485 1 . LEU 95 95 15485 1 . GLU 96 96 15485 1 . VAL 97 97 15485 1 . VAL 98 98 15485 1 . TYR 99 99 15485 1 . SER 100 100 15485 1 . LYS 101 101 15485 1 . LEU 102 102 15485 1 . PRO 103 103 15485 1 . ALA 104 104 15485 1 . LYS 105 105 15485 1 . ARG 106 106 15485 1 . TYR 107 107 15485 1 . ARG 108 108 15485 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 15485 _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 $Npl3_RRM1 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 15485 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 15485 _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 $Npl3_RRM1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 codon+ RIL' . . . . . . . . . . . . . . . 'pET28 a+' . . . . . . 15485 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15485 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Npl3 RRM1' '[U-13C; U-15N]' . . 1 $Npl3_RRM1 . . 1 . . mM . . . . 15485 1 2 H2O . . . . . . . 90 . . % . . . . 15485 1 3 D2O . . . . . . . 10 . . % . . . . 15485 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15485 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Npl3 RRM1' '[U-13C; U-15N]' . . 1 $Npl3_RRM1 . . 1 . . mM . . . . 15485 2 2 D2O . . . . . . . 100 . . % . . . . 15485 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15485 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Npl3 RRM1' [U-15N] . . 1 $Npl3_RRM1 . . 1 . . mM . . . . 15485 3 2 H2O . . . . . . . 90 . . % . . . . 15485 3 3 D2O . . . . . . . 10 . . % . . . . 15485 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15485 _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' 0.2 . M 15485 1 pH 7 . pH 15485 1 pressure 1 . atm 15485 1 temperature 303 . K 15485 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15485 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15485 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15485 1 processing 15485 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15485 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15485 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15485 2 'data analysis' 15485 2 stop_ save_ save_ATNOS_CANDID _Software.Sf_category software _Software.Sf_framecode ATNOS_CANDID _Software.Entry_ID 15485 _Software.ID 3 _Software.Name ATHNOS-CANDID _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T. Herrmann' 'ETH Zurich' . 15485 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated NOE assignment' 15485 3 'automated peak picking' 15485 3 'structure calculation' 15485 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15485 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15485 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15485 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15485 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 'equipped with cryoprobe' . . 15485 1 2 spectrometer_2 Bruker DRX . 600 . . . 15485 1 3 spectrometer_3 Bruker Avance . 900 . . . 15485 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 15485 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15485 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15485 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15485 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15485 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15485 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15485 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15485 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15485 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15485 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15485 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15485 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15485 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 15485 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15485 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15485 1 7 '3D 1H-13C NOESY' . . . 15485 1 8 '3D 1H-15N NOESY' . . . 15485 1 11 '2D 1H-13C HSQC' . . . 15485 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 2 $SPARKY . . 15485 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 29 29 LEU H H 1 8.230 0.017 . . . . . . 29 L HN . 15485 1 2 . 1 1 29 29 LEU HA H 1 4.582 0.010 . . . . . . 29 L HA . 15485 1 3 . 1 1 29 29 LEU HB2 H 1 1.426 0.004 . . . . . . 29 L HB2 . 15485 1 4 . 1 1 29 29 LEU HB3 H 1 1.500 0.004 . . . . . . 29 L HB3 . 15485 1 5 . 1 1 29 29 LEU HD11 H 1 0.745 0.004 . . . . . . 29 L QD1 . 15485 1 6 . 1 1 29 29 LEU HD12 H 1 0.745 0.004 . . . . . . 29 L QD1 . 15485 1 7 . 1 1 29 29 LEU HD13 H 1 0.745 0.004 . . . . . . 29 L QD1 . 15485 1 8 . 1 1 29 29 LEU HD21 H 1 0.893 0.006 . . . . . . 29 L QD2 . 15485 1 9 . 1 1 29 29 LEU HD22 H 1 0.893 0.006 . . . . . . 29 L QD2 . 15485 1 10 . 1 1 29 29 LEU HD23 H 1 0.893 0.006 . . . . . . 29 L QD2 . 15485 1 11 . 1 1 29 29 LEU HG H 1 1.595 0.011 . . . . . . 29 L HG . 15485 1 12 . 1 1 29 29 LEU CA C 13 52.261 0.142 . . . . . . 29 L CA . 15485 1 13 . 1 1 29 29 LEU CB C 13 41.236 0.150 . . . . . . 29 L CB . 15485 1 14 . 1 1 29 29 LEU CD1 C 13 16.087 0.069 . . . . . . 29 L CD1 . 15485 1 15 . 1 1 29 29 LEU CD2 C 13 22.717 0.089 . . . . . . 29 L CD2 . 15485 1 16 . 1 1 29 29 LEU CG C 13 24.849 0.028 . . . . . . 29 L CG . 15485 1 17 . 1 1 29 29 LEU N N 15 115.993 0.017 . . . . . . 29 L N . 15485 1 18 . 1 1 30 30 SER H H 1 8.479 0.007 . . . . . . 30 S HN . 15485 1 19 . 1 1 30 30 SER HA H 1 4.262 0.003 . . . . . . 30 S HA . 15485 1 20 . 1 1 30 30 SER HB2 H 1 3.825 0.010 . . . . . . 30 S HB2 . 15485 1 21 . 1 1 30 30 SER HB3 H 1 3.977 0.006 . . . . . . 30 S HB3 . 15485 1 22 . 1 1 30 30 SER CA C 13 55.928 0.229 . . . . . . 30 S CA . 15485 1 23 . 1 1 30 30 SER CB C 13 61.993 0.236 . . . . . . 30 S CB . 15485 1 24 . 1 1 30 30 SER N N 15 109.497 0.006 . . . . . . 30 S N . 15485 1 25 . 1 1 31 31 ASN H H 1 8.212 0.006 . . . . . . 31 N HN . 15485 1 26 . 1 1 31 31 ASN HA H 1 4.589 0.015 . . . . . . 31 N HA . 15485 1 27 . 1 1 31 31 ASN HB2 H 1 2.653 0.006 . . . . . . 31 N HB2 . 15485 1 28 . 1 1 31 31 ASN HB3 H 1 2.831 0.008 . . . . . . 31 N HB3 . 15485 1 29 . 1 1 31 31 ASN HD21 H 1 6.728 0.003 . . . . . . 31 N HD21 . 15485 1 30 . 1 1 31 31 ASN HD22 H 1 7.353 0.001 . . . . . . 31 N HD22 . 15485 1 31 . 1 1 31 31 ASN CA C 13 50.930 0.219 . . . . . . 31 N CA . 15485 1 32 . 1 1 31 31 ASN CB C 13 37.072 0.099 . . . . . . 31 N CB . 15485 1 33 . 1 1 31 31 ASN N N 15 113.208 0.017 . . . . . . 31 N N . 15485 1 34 . 1 1 31 31 ASN ND2 N 15 104.501 0.003 . . . . . . 31 N ND2 . 15485 1 35 . 1 1 32 32 THR H H 1 8.244 0.006 . . . . . . 32 T HN . 15485 1 36 . 1 1 32 32 THR HA H 1 4.492 0.004 . . . . . . 32 T HA . 15485 1 37 . 1 1 32 32 THR HB H 1 4.872 0.000 . . . . . . 32 T HB . 15485 1 38 . 1 1 32 32 THR HG21 H 1 0.950 0.006 . . . . . . 32 T QG2 . 15485 1 39 . 1 1 32 32 THR HG22 H 1 0.950 0.006 . . . . . . 32 T QG2 . 15485 1 40 . 1 1 32 32 THR HG23 H 1 0.950 0.006 . . . . . . 32 T QG2 . 15485 1 41 . 1 1 32 32 THR CA C 13 60.172 0.199 . . . . . . 32 T CA . 15485 1 42 . 1 1 32 32 THR CB C 13 68.045 0.030 . . . . . . 32 T CB . 15485 1 43 . 1 1 32 32 THR CG2 C 13 20.395 0.039 . . . . . . 32 T CG2 . 15485 1 44 . 1 1 32 32 THR N N 15 101.753 0.053 . . . . . . 32 T N . 15485 1 45 . 1 1 33 33 ARG H H 1 8.442 0.007 . . . . . . 33 R HN . 15485 1 46 . 1 1 33 33 ARG HA H 1 5.042 0.002 . . . . . . 33 R HA . 15485 1 47 . 1 1 33 33 ARG HB2 H 1 1.425 0.012 . . . . . . 33 R HB2 . 15485 1 48 . 1 1 33 33 ARG HB3 H 1 1.943 0.003 . . . . . . 33 R HB3 . 15485 1 49 . 1 1 33 33 ARG HD2 H 1 2.986 0.009 . . . . . . 33 R QD . 15485 1 50 . 1 1 33 33 ARG HD3 H 1 2.986 0.009 . . . . . . 33 R QD . 15485 1 51 . 1 1 33 33 ARG HG2 H 1 1.538 0.003 . . . . . . 33 R QG . 15485 1 52 . 1 1 33 33 ARG HG3 H 1 1.538 0.003 . . . . . . 33 R QG . 15485 1 53 . 1 1 33 33 ARG CA C 13 53.693 0.199 . . . . . . 33 R CA . 15485 1 54 . 1 1 33 33 ARG CB C 13 30.088 0.114 . . . . . . 33 R CB . 15485 1 55 . 1 1 33 33 ARG CD C 13 41.703 0.122 . . . . . . 33 R CD . 15485 1 56 . 1 1 33 33 ARG CG C 13 27.071 0.055 . . . . . . 33 R CG . 15485 1 57 . 1 1 33 33 ARG N N 15 119.094 0.017 . . . . . . 33 R N . 15485 1 58 . 1 1 34 34 LEU H H 1 9.533 0.008 . . . . . . 34 L HN . 15485 1 59 . 1 1 34 34 LEU HA H 1 5.154 0.006 . . . . . . 34 L HA . 15485 1 60 . 1 1 34 34 LEU HB2 H 1 1.115 0.004 . . . . . . 34 L HB2 . 15485 1 61 . 1 1 34 34 LEU HB3 H 1 1.627 0.006 . . . . . . 34 L HB3 . 15485 1 62 . 1 1 34 34 LEU HD11 H 1 0.431 0.006 . . . . . . 34 L QD1 . 15485 1 63 . 1 1 34 34 LEU HD12 H 1 0.431 0.006 . . . . . . 34 L QD1 . 15485 1 64 . 1 1 34 34 LEU HD13 H 1 0.431 0.006 . . . . . . 34 L QD1 . 15485 1 65 . 1 1 34 34 LEU HD21 H 1 0.773 0.009 . . . . . . 34 L QD2 . 15485 1 66 . 1 1 34 34 LEU HD22 H 1 0.773 0.009 . . . . . . 34 L QD2 . 15485 1 67 . 1 1 34 34 LEU HD23 H 1 0.773 0.009 . . . . . . 34 L QD2 . 15485 1 68 . 1 1 34 34 LEU HG H 1 1.708 0.006 . . . . . . 34 L HG . 15485 1 69 . 1 1 34 34 LEU CA C 13 51.165 0.176 . . . . . . 34 L CA . 15485 1 70 . 1 1 34 34 LEU CB C 13 41.820 0.144 . . . . . . 34 L CB . 15485 1 71 . 1 1 34 34 LEU CD1 C 13 21.991 0.061 . . . . . . 34 L CD1 . 15485 1 72 . 1 1 34 34 LEU CD2 C 13 24.295 0.115 . . . . . . 34 L CD2 . 15485 1 73 . 1 1 34 34 LEU CG C 13 24.745 0.048 . . . . . . 34 L CG . 15485 1 74 . 1 1 34 34 LEU N N 15 121.115 0.032 . . . . . . 34 L N . 15485 1 75 . 1 1 35 35 PHE H H 1 9.402 0.004 . . . . . . 35 F HN . 15485 1 76 . 1 1 35 35 PHE HA H 1 5.147 0.034 . . . . . . 35 F HA . 15485 1 77 . 1 1 35 35 PHE HB2 H 1 2.828 0.015 . . . . . . 35 F HB2 . 15485 1 78 . 1 1 35 35 PHE HB3 H 1 2.983 0.005 . . . . . . 35 F HB3 . 15485 1 79 . 1 1 35 35 PHE HD1 H 1 6.752 0.004 . . . . . . 35 F QD . 15485 1 80 . 1 1 35 35 PHE HD2 H 1 6.752 0.004 . . . . . . 35 F QD . 15485 1 81 . 1 1 35 35 PHE CA C 13 53.422 0.134 . . . . . . 35 F CA . 15485 1 82 . 1 1 35 35 PHE CB C 13 39.192 0.151 . . . . . . 35 F CB . 15485 1 83 . 1 1 35 35 PHE N N 15 118.703 0.009 . . . . . . 35 F N . 15485 1 84 . 1 1 36 36 VAL H H 1 8.645 0.003 . . . . . . 36 V HN . 15485 1 85 . 1 1 36 36 VAL HA H 1 5.148 0.024 . . . . . . 36 V HA . 15485 1 86 . 1 1 36 36 VAL HB H 1 1.873 0.002 . . . . . . 36 V HB . 15485 1 87 . 1 1 36 36 VAL HG11 H 1 0.830 0.007 . . . . . . 36 V QG1 . 15485 1 88 . 1 1 36 36 VAL HG12 H 1 0.830 0.007 . . . . . . 36 V QG1 . 15485 1 89 . 1 1 36 36 VAL HG13 H 1 0.830 0.007 . . . . . . 36 V QG1 . 15485 1 90 . 1 1 36 36 VAL HG21 H 1 1.061 0.007 . . . . . . 36 V QG2 . 15485 1 91 . 1 1 36 36 VAL HG22 H 1 1.061 0.007 . . . . . . 36 V QG2 . 15485 1 92 . 1 1 36 36 VAL HG23 H 1 1.061 0.007 . . . . . . 36 V QG2 . 15485 1 93 . 1 1 36 36 VAL CA C 13 58.185 0.211 . . . . . . 36 V CA . 15485 1 94 . 1 1 36 36 VAL CB C 13 33.137 0.077 . . . . . . 36 V CB . 15485 1 95 . 1 1 36 36 VAL CG1 C 13 20.527 0.070 . . . . . . 36 V CG1 . 15485 1 96 . 1 1 36 36 VAL CG2 C 13 21.140 0.007 . . . . . . 36 V CG2 . 15485 1 97 . 1 1 36 36 VAL N N 15 121.008 0.020 . . . . . . 36 V N . 15485 1 98 . 1 1 37 37 ARG H H 1 8.279 0.002 . . . . . . 37 R HN . 15485 1 99 . 1 1 37 37 ARG HA H 1 4.442 0.001 . . . . . . 37 R HA . 15485 1 100 . 1 1 37 37 ARG HB2 H 1 1.603 0.000 . . . . . . 37 R HB2 . 15485 1 101 . 1 1 37 37 ARG HB3 H 1 1.670 0.002 . . . . . . 37 R HB3 . 15485 1 102 . 1 1 37 37 ARG HD2 H 1 2.898 0.008 . . . . . . 37 R HD2 . 15485 1 103 . 1 1 37 37 ARG HD3 H 1 3.034 0.010 . . . . . . 37 R HD3 . 15485 1 104 . 1 1 37 37 ARG HG2 H 1 1.228 0.002 . . . . . . 37 R HG2 . 15485 1 105 . 1 1 37 37 ARG HG3 H 1 1.387 0.007 . . . . . . 37 R HG3 . 15485 1 106 . 1 1 37 37 ARG CA C 13 51.398 0.081 . . . . . . 37 R CA . 15485 1 107 . 1 1 37 37 ARG CB C 13 29.228 0.091 . . . . . . 37 R CB . 15485 1 108 . 1 1 37 37 ARG CD C 13 41.349 0.038 . . . . . . 37 R CD . 15485 1 109 . 1 1 37 37 ARG CG C 13 22.511 0.062 . . . . . . 37 R CG . 15485 1 110 . 1 1 37 37 ARG N N 15 116.711 0.034 . . . . . . 37 R N . 15485 1 111 . 1 1 38 38 PRO HA H 1 4.805 0.005 . . . . . . 38 P HA . 15485 1 112 . 1 1 38 38 PRO HB2 H 1 1.933 0.006 . . . . . . 38 P HB2 . 15485 1 113 . 1 1 38 38 PRO HB3 H 1 2.125 0.004 . . . . . . 38 P HB3 . 15485 1 114 . 1 1 38 38 PRO HD2 H 1 3.532 0.016 . . . . . . 38 P QD . 15485 1 115 . 1 1 38 38 PRO HD3 H 1 3.532 0.016 . . . . . . 38 P QD . 15485 1 116 . 1 1 38 38 PRO HG2 H 1 1.843 0.004 . . . . . . 38 P QG . 15485 1 117 . 1 1 38 38 PRO HG3 H 1 1.843 0.004 . . . . . . 38 P QG . 15485 1 118 . 1 1 38 38 PRO CA C 13 59.578 0.238 . . . . . . 38 P CA . 15485 1 119 . 1 1 38 38 PRO CB C 13 32.374 0.128 . . . . . . 38 P CB . 15485 1 120 . 1 1 38 38 PRO CD C 13 50.070 0.000 . . . . . . 38 P CD . 15485 1 121 . 1 1 38 38 PRO CG C 13 21.461 0.069 . . . . . . 38 P CG . 15485 1 122 . 1 1 39 39 PHE H H 1 7.375 0.004 . . . . . . 39 F HN . 15485 1 123 . 1 1 39 39 PHE HA H 1 5.004 0.004 . . . . . . 39 F HA . 15485 1 124 . 1 1 39 39 PHE HB2 H 1 2.066 0.007 . . . . . . 39 F HB2 . 15485 1 125 . 1 1 39 39 PHE HB3 H 1 3.002 0.010 . . . . . . 39 F HB3 . 15485 1 126 . 1 1 39 39 PHE HD1 H 1 6.644 0.011 . . . . . . 39 F QD . 15485 1 127 . 1 1 39 39 PHE HD2 H 1 6.644 0.011 . . . . . . 39 F QD . 15485 1 128 . 1 1 39 39 PHE HE1 H 1 6.448 0.007 . . . . . . 39 F QE . 15485 1 129 . 1 1 39 39 PHE HE2 H 1 6.448 0.007 . . . . . . 39 F QE . 15485 1 130 . 1 1 39 39 PHE CA C 13 53.637 0.200 . . . . . . 39 F CA . 15485 1 131 . 1 1 39 39 PHE CB C 13 41.171 0.160 . . . . . . 39 F CB . 15485 1 132 . 1 1 39 39 PHE CE1 C 13 126.674 0.040 . . . . . . 39 F CE1 . 15485 1 133 . 1 1 39 39 PHE N N 15 107.000 0.001 . . . . . . 39 F N . 15485 1 134 . 1 1 40 40 PRO HA H 1 4.603 0.012 . . . . . . 40 P HA . 15485 1 135 . 1 1 40 40 PRO HB2 H 1 2.055 0.005 . . . . . . 40 P HB2 . 15485 1 136 . 1 1 40 40 PRO HB3 H 1 2.534 0.006 . . . . . . 40 P HB3 . 15485 1 137 . 1 1 40 40 PRO CA C 13 60.454 0.129 . . . . . . 40 P CA . 15485 1 138 . 1 1 40 40 PRO CB C 13 30.775 0.080 . . . . . . 40 P CB . 15485 1 139 . 1 1 41 41 LEU H H 1 8.739 0.007 . . . . . . 41 L HN . 15485 1 140 . 1 1 41 41 LEU HA H 1 4.173 0.005 . . . . . . 41 L HA . 15485 1 141 . 1 1 41 41 LEU HB2 H 1 1.584 0.007 . . . . . . 41 L HB2 . 15485 1 142 . 1 1 41 41 LEU HB3 H 1 1.705 0.009 . . . . . . 41 L HB3 . 15485 1 143 . 1 1 41 41 LEU HD11 H 1 0.858 0.005 . . . . . . 41 L QD1 . 15485 1 144 . 1 1 41 41 LEU HD12 H 1 0.858 0.005 . . . . . . 41 L QD1 . 15485 1 145 . 1 1 41 41 LEU HD13 H 1 0.858 0.005 . . . . . . 41 L QD1 . 15485 1 146 . 1 1 41 41 LEU HD21 H 1 0.945 0.003 . . . . . . 41 L QD2 . 15485 1 147 . 1 1 41 41 LEU HD22 H 1 0.945 0.003 . . . . . . 41 L QD2 . 15485 1 148 . 1 1 41 41 LEU HD23 H 1 0.945 0.003 . . . . . . 41 L QD2 . 15485 1 149 . 1 1 41 41 LEU HG H 1 1.799 0.005 . . . . . . 41 L HG . 15485 1 150 . 1 1 41 41 LEU CA C 13 55.086 0.177 . . . . . . 41 L CA . 15485 1 151 . 1 1 41 41 LEU CB C 13 39.088 0.159 . . . . . . 41 L CB . 15485 1 152 . 1 1 41 41 LEU CD1 C 13 20.517 0.081 . . . . . . 41 L CD1 . 15485 1 153 . 1 1 41 41 LEU CD2 C 13 23.262 0.141 . . . . . . 41 L CD2 . 15485 1 154 . 1 1 41 41 LEU CG C 13 25.351 0.074 . . . . . . 41 L CG . 15485 1 155 . 1 1 41 41 LEU N N 15 115.799 0.003 . . . . . . 41 L N . 15485 1 156 . 1 1 42 42 ASP H H 1 8.156 0.003 . . . . . . 42 D HN . 15485 1 157 . 1 1 42 42 ASP HA H 1 4.607 0.004 . . . . . . 42 D HA . 15485 1 158 . 1 1 42 42 ASP HB2 H 1 2.507 0.004 . . . . . . 42 D HB2 . 15485 1 159 . 1 1 42 42 ASP HB3 H 1 2.925 0.008 . . . . . . 42 D HB3 . 15485 1 160 . 1 1 42 42 ASP CA C 13 50.680 0.250 . . . . . . 42 D CA . 15485 1 161 . 1 1 42 42 ASP CB C 13 37.628 0.138 . . . . . . 42 D CB . 15485 1 162 . 1 1 42 42 ASP N N 15 108.915 0.032 . . . . . . 42 D N . 15485 1 163 . 1 1 43 43 VAL H H 1 7.027 0.003 . . . . . . 43 V HN . 15485 1 164 . 1 1 43 43 VAL HA H 1 4.163 0.004 . . . . . . 43 V HA . 15485 1 165 . 1 1 43 43 VAL HB H 1 2.019 0.005 . . . . . . 43 V HB . 15485 1 166 . 1 1 43 43 VAL HG11 H 1 0.515 0.004 . . . . . . 43 V QG1 . 15485 1 167 . 1 1 43 43 VAL HG12 H 1 0.515 0.004 . . . . . . 43 V QG1 . 15485 1 168 . 1 1 43 43 VAL HG13 H 1 0.515 0.004 . . . . . . 43 V QG1 . 15485 1 169 . 1 1 43 43 VAL HG21 H 1 0.834 0.005 . . . . . . 43 V QG2 . 15485 1 170 . 1 1 43 43 VAL HG22 H 1 0.834 0.005 . . . . . . 43 V QG2 . 15485 1 171 . 1 1 43 43 VAL HG23 H 1 0.834 0.005 . . . . . . 43 V QG2 . 15485 1 172 . 1 1 43 43 VAL CA C 13 60.434 0.149 . . . . . . 43 V CA . 15485 1 173 . 1 1 43 43 VAL CB C 13 30.060 0.247 . . . . . . 43 V CB . 15485 1 174 . 1 1 43 43 VAL CG1 C 13 18.203 0.037 . . . . . . 43 V CG1 . 15485 1 175 . 1 1 43 43 VAL CG2 C 13 20.326 0.108 . . . . . . 43 V CG2 . 15485 1 176 . 1 1 43 43 VAL N N 15 115.207 0.021 . . . . . . 43 V N . 15485 1 177 . 1 1 44 44 GLN H H 1 8.595 0.003 . . . . . . 44 Q HN . 15485 1 178 . 1 1 44 44 GLN HA H 1 4.612 0.004 . . . . . . 44 Q HA . 15485 1 179 . 1 1 44 44 GLN HB2 H 1 1.935 0.000 . . . . . . 44 Q QB . 15485 1 180 . 1 1 44 44 GLN HB3 H 1 1.935 0.000 . . . . . . 44 Q QB . 15485 1 181 . 1 1 44 44 GLN HE21 H 1 6.798 0.001 . . . . . . 44 Q HE21 . 15485 1 182 . 1 1 44 44 GLN HE22 H 1 7.459 0.003 . . . . . . 44 Q HE22 . 15485 1 183 . 1 1 44 44 GLN HG2 H 1 2.426 0.011 . . . . . . 44 Q QG . 15485 1 184 . 1 1 44 44 GLN HG3 H 1 2.426 0.011 . . . . . . 44 Q QG . 15485 1 185 . 1 1 44 44 GLN CA C 13 51.960 0.176 . . . . . . 44 Q CA . 15485 1 186 . 1 1 44 44 GLN CB C 13 29.655 0.000 . . . . . . 44 Q CB . 15485 1 187 . 1 1 44 44 GLN CG C 13 32.147 0.134 . . . . . . 44 Q CG . 15485 1 188 . 1 1 44 44 GLN N N 15 118.005 0.010 . . . . . . 44 Q N . 15485 1 189 . 1 1 44 44 GLN NE2 N 15 108.105 0.010 . . . . . . 44 Q NE2 . 15485 1 190 . 1 1 45 45 GLU H H 1 9.162 0.007 . . . . . . 45 E HN . 15485 1 191 . 1 1 45 45 GLU HA H 1 3.569 0.007 . . . . . . 45 E HA . 15485 1 192 . 1 1 45 45 GLU HB2 H 1 1.946 0.006 . . . . . . 45 E HB2 . 15485 1 193 . 1 1 45 45 GLU HB3 H 1 2.052 0.008 . . . . . . 45 E HB3 . 15485 1 194 . 1 1 45 45 GLU HG2 H 1 2.160 0.005 . . . . . . 45 E QG . 15485 1 195 . 1 1 45 45 GLU HG3 H 1 2.160 0.005 . . . . . . 45 E QG . 15485 1 196 . 1 1 45 45 GLU CA C 13 59.018 0.249 . . . . . . 45 E CA . 15485 1 197 . 1 1 45 45 GLU CB C 13 27.244 0.017 . . . . . . 45 E CB . 15485 1 198 . 1 1 45 45 GLU CG C 13 34.529 0.056 . . . . . . 45 E CG . 15485 1 199 . 1 1 45 45 GLU N N 15 118.103 0.006 . . . . . . 45 E N . 15485 1 200 . 1 1 46 46 SER HA H 1 4.069 0.015 . . . . . . 46 S HA . 15485 1 201 . 1 1 46 46 SER HB2 H 1 3.906 0.000 . . . . . . 46 S QB . 15485 1 202 . 1 1 46 46 SER HB3 H 1 3.906 0.000 . . . . . . 46 S QB . 15485 1 203 . 1 1 46 46 SER CA C 13 59.419 0.129 . . . . . . 46 S CA . 15485 1 204 . 1 1 47 47 GLU H H 1 7.277 0.004 . . . . . . 47 E HN . 15485 1 205 . 1 1 47 47 GLU HA H 1 4.176 0.004 . . . . . . 47 E HA . 15485 1 206 . 1 1 47 47 GLU HB2 H 1 2.042 0.002 . . . . . . 47 E HB2 . 15485 1 207 . 1 1 47 47 GLU HB3 H 1 2.404 0.004 . . . . . . 47 E HB3 . 15485 1 208 . 1 1 47 47 GLU HG2 H 1 2.282 0.013 . . . . . . 47 E HG2 . 15485 1 209 . 1 1 47 47 GLU HG3 H 1 2.349 0.012 . . . . . . 47 E HG3 . 15485 1 210 . 1 1 47 47 GLU CA C 13 57.316 0.204 . . . . . . 47 E CA . 15485 1 211 . 1 1 47 47 GLU CB C 13 27.389 0.066 . . . . . . 47 E CB . 15485 1 212 . 1 1 47 47 GLU CG C 13 36.344 0.107 . . . . . . 47 E CG . 15485 1 213 . 1 1 47 47 GLU N N 15 115.996 0.009 . . . . . . 47 E N . 15485 1 214 . 1 1 48 48 LEU H H 1 7.090 0.001 . . . . . . 48 L HN . 15485 1 215 . 1 1 48 48 LEU HA H 1 4.010 0.004 . . . . . . 48 L HA . 15485 1 216 . 1 1 48 48 LEU HB2 H 1 1.414 0.004 . . . . . . 48 L HB2 . 15485 1 217 . 1 1 48 48 LEU HB3 H 1 1.668 0.008 . . . . . . 48 L HB3 . 15485 1 218 . 1 1 48 48 LEU HD11 H 1 0.697 0.006 . . . . . . 48 L QD1 . 15485 1 219 . 1 1 48 48 LEU HD12 H 1 0.697 0.006 . . . . . . 48 L QD1 . 15485 1 220 . 1 1 48 48 LEU HD13 H 1 0.697 0.006 . . . . . . 48 L QD1 . 15485 1 221 . 1 1 48 48 LEU HD21 H 1 0.166 0.004 . . . . . . 48 L QD2 . 15485 1 222 . 1 1 48 48 LEU HD22 H 1 0.166 0.004 . . . . . . 48 L QD2 . 15485 1 223 . 1 1 48 48 LEU HD23 H 1 0.166 0.004 . . . . . . 48 L QD2 . 15485 1 224 . 1 1 48 48 LEU HG H 1 1.241 0.005 . . . . . . 48 L HG . 15485 1 225 . 1 1 48 48 LEU CA C 13 56.284 0.240 . . . . . . 48 L CA . 15485 1 226 . 1 1 48 48 LEU CB C 13 39.317 0.095 . . . . . . 48 L CB . 15485 1 227 . 1 1 48 48 LEU CD1 C 13 19.648 0.128 . . . . . . 48 L CD1 . 15485 1 228 . 1 1 48 48 LEU CD2 C 13 23.120 0.055 . . . . . . 48 L CD2 . 15485 1 229 . 1 1 48 48 LEU CG C 13 27.578 0.096 . . . . . . 48 L CG . 15485 1 230 . 1 1 48 48 LEU N N 15 114.103 0.008 . . . . . . 48 L N . 15485 1 231 . 1 1 49 49 ASN H H 1 8.599 0.006 . . . . . . 49 N HN . 15485 1 232 . 1 1 49 49 ASN HA H 1 4.302 0.005 . . . . . . 49 N HA . 15485 1 233 . 1 1 49 49 ASN HB2 H 1 2.774 0.008 . . . . . . 49 N HB2 . 15485 1 234 . 1 1 49 49 ASN HB3 H 1 2.835 0.007 . . . . . . 49 N HB3 . 15485 1 235 . 1 1 49 49 ASN HD21 H 1 6.688 0.003 . . . . . . 49 N HD21 . 15485 1 236 . 1 1 49 49 ASN HD22 H 1 7.297 0.004 . . . . . . 49 N HD22 . 15485 1 237 . 1 1 49 49 ASN CA C 13 54.550 0.219 . . . . . . 49 N CA . 15485 1 238 . 1 1 49 49 ASN CB C 13 35.917 0.095 . . . . . . 49 N CB . 15485 1 239 . 1 1 49 49 ASN N N 15 113.807 0.017 . . . . . . 49 N N . 15485 1 240 . 1 1 49 49 ASN ND2 N 15 102.902 0.009 . . . . . . 49 N ND2 . 15485 1 241 . 1 1 50 50 GLU H H 1 7.625 0.004 . . . . . . 50 E HN . 15485 1 242 . 1 1 50 50 GLU HA H 1 4.012 0.005 . . . . . . 50 E HA . 15485 1 243 . 1 1 50 50 GLU HB2 H 1 2.115 0.008 . . . . . . 50 E HB2 . 15485 1 244 . 1 1 50 50 GLU HB3 H 1 2.188 0.005 . . . . . . 50 E HB3 . 15485 1 245 . 1 1 50 50 GLU HG2 H 1 2.271 0.004 . . . . . . 50 E HG2 . 15485 1 246 . 1 1 50 50 GLU HG3 H 1 2.424 0.004 . . . . . . 50 E HG3 . 15485 1 247 . 1 1 50 50 GLU CA C 13 57.062 0.120 . . . . . . 50 E CA . 15485 1 248 . 1 1 50 50 GLU CB C 13 27.684 0.100 . . . . . . 50 E CB . 15485 1 249 . 1 1 50 50 GLU CG C 13 34.300 0.065 . . . . . . 50 E CG . 15485 1 250 . 1 1 50 50 GLU N N 15 113.797 0.010 . . . . . . 50 E N . 15485 1 251 . 1 1 51 51 ILE H H 1 7.076 0.003 . . . . . . 51 I HN . 15485 1 252 . 1 1 51 51 ILE HA H 1 3.674 0.004 . . . . . . 51 I HA . 15485 1 253 . 1 1 51 51 ILE HB H 1 1.447 0.006 . . . . . . 51 I HB . 15485 1 254 . 1 1 51 51 ILE HD11 H 1 0.587 0.005 . . . . . . 51 I QD1 . 15485 1 255 . 1 1 51 51 ILE HD12 H 1 0.587 0.005 . . . . . . 51 I QD1 . 15485 1 256 . 1 1 51 51 ILE HD13 H 1 0.587 0.005 . . . . . . 51 I QD1 . 15485 1 257 . 1 1 51 51 ILE HG12 H 1 0.877 0.004 . . . . . . 51 I HG12 . 15485 1 258 . 1 1 51 51 ILE HG13 H 1 1.706 0.005 . . . . . . 51 I HG13 . 15485 1 259 . 1 1 51 51 ILE HG21 H 1 0.055 0.004 . . . . . . 51 I QG2 . 15485 1 260 . 1 1 51 51 ILE HG22 H 1 0.055 0.004 . . . . . . 51 I QG2 . 15485 1 261 . 1 1 51 51 ILE HG23 H 1 0.055 0.004 . . . . . . 51 I QG2 . 15485 1 262 . 1 1 51 51 ILE CA C 13 62.128 0.210 . . . . . . 51 I CA . 15485 1 263 . 1 1 51 51 ILE CB C 13 37.701 0.175 . . . . . . 51 I CB . 15485 1 264 . 1 1 51 51 ILE CD1 C 13 11.323 0.006 . . . . . . 51 I CD1 . 15485 1 265 . 1 1 51 51 ILE CG1 C 13 25.467 0.013 . . . . . . 51 I CG1 . 15485 1 266 . 1 1 51 51 ILE CG2 C 13 15.200 0.079 . . . . . . 51 I CG2 . 15485 1 267 . 1 1 51 51 ILE N N 15 109.907 0.021 . . . . . . 51 I N . 15485 1 268 . 1 1 52 52 PHE H H 1 8.140 0.006 . . . . . . 52 F HN . 15485 1 269 . 1 1 52 52 PHE HA H 1 4.923 0.006 . . . . . . 52 F HA . 15485 1 270 . 1 1 52 52 PHE HB2 H 1 2.763 0.006 . . . . . . 52 F HB2 . 15485 1 271 . 1 1 52 52 PHE HB3 H 1 3.578 0.009 . . . . . . 52 F HB3 . 15485 1 272 . 1 1 52 52 PHE HD1 H 1 7.474 0.004 . . . . . . 52 F QD . 15485 1 273 . 1 1 52 52 PHE HD2 H 1 7.474 0.004 . . . . . . 52 F QD . 15485 1 274 . 1 1 52 52 PHE HE1 H 1 7.122 0.006 . . . . . . 52 F QE . 15485 1 275 . 1 1 52 52 PHE HE2 H 1 7.122 0.006 . . . . . . 52 F QE . 15485 1 276 . 1 1 52 52 PHE HZ H 1 7.019 0.004 . . . . . . 52 F HZ . 15485 1 277 . 1 1 52 52 PHE CA C 13 59.432 0.274 . . . . . . 52 F CA . 15485 1 278 . 1 1 52 52 PHE CB C 13 39.186 0.117 . . . . . . 52 F CB . 15485 1 279 . 1 1 52 52 PHE CD1 C 13 126.587 0.000 . . . . . . 52 F CD1 . 15485 1 280 . 1 1 52 52 PHE CE1 C 13 126.667 0.000 . . . . . . 52 F CE1 . 15485 1 281 . 1 1 52 52 PHE CZ C 13 125.697 0.000 . . . . . . 52 F CZ . 15485 1 282 . 1 1 52 52 PHE N N 15 107.003 0.008 . . . . . . 52 F N . 15485 1 283 . 1 1 53 53 GLY H H 1 8.299 0.005 . . . . . . 53 G HN . 15485 1 284 . 1 1 53 53 GLY HA2 H 1 4.203 0.006 . . . . . . 53 G QA . 15485 1 285 . 1 1 53 53 GLY HA3 H 1 4.203 0.006 . . . . . . 53 G QA . 15485 1 286 . 1 1 53 53 GLY CA C 13 45.948 0.155 . . . . . . 53 G CA . 15485 1 287 . 1 1 53 53 GLY N N 15 103.609 0.015 . . . . . . 53 G N . 15485 1 288 . 1 1 54 54 PRO HA H 1 4.112 0.004 . . . . . . 54 P HA . 15485 1 289 . 1 1 54 54 PRO HB2 H 1 2.012 0.005 . . . . . . 54 P QB . 15485 1 290 . 1 1 54 54 PRO HB3 H 1 2.012 0.005 . . . . . . 54 P QB . 15485 1 291 . 1 1 54 54 PRO HD2 H 1 3.021 0.008 . . . . . . 54 P HD2 . 15485 1 292 . 1 1 54 54 PRO HD3 H 1 3.503 0.004 . . . . . . 54 P HD3 . 15485 1 293 . 1 1 54 54 PRO HG2 H 1 1.687 0.002 . . . . . . 54 P QG . 15485 1 294 . 1 1 54 54 PRO HG3 H 1 1.687 0.002 . . . . . . 54 P QG . 15485 1 295 . 1 1 54 54 PRO CA C 13 63.119 0.168 . . . . . . 54 P CA . 15485 1 296 . 1 1 54 54 PRO CB C 13 30.030 0.057 . . . . . . 54 P CB . 15485 1 297 . 1 1 54 54 PRO CD C 13 50.314 0.232 . . . . . . 54 P CD . 15485 1 298 . 1 1 54 54 PRO CG C 13 25.818 0.046 . . . . . . 54 P CG . 15485 1 299 . 1 1 55 55 PHE H H 1 7.548 0.003 . . . . . . 55 F HN . 15485 1 300 . 1 1 55 55 PHE HA H 1 4.299 0.007 . . . . . . 55 F HA . 15485 1 301 . 1 1 55 55 PHE HB2 H 1 2.981 0.004 . . . . . . 55 F HB2 . 15485 1 302 . 1 1 55 55 PHE HB3 H 1 3.222 0.008 . . . . . . 55 F HB3 . 15485 1 303 . 1 1 55 55 PHE HD1 H 1 7.342 0.005 . . . . . . 55 F QD . 15485 1 304 . 1 1 55 55 PHE HD2 H 1 7.342 0.005 . . . . . . 55 F QD . 15485 1 305 . 1 1 55 55 PHE HE1 H 1 7.511 0.004 . . . . . . 55 F QE . 15485 1 306 . 1 1 55 55 PHE HE2 H 1 7.511 0.004 . . . . . . 55 F QE . 15485 1 307 . 1 1 55 55 PHE HZ H 1 7.126 0.006 . . . . . . 55 F HZ . 15485 1 308 . 1 1 55 55 PHE CA C 13 57.859 0.201 . . . . . . 55 F CA . 15485 1 309 . 1 1 55 55 PHE CB C 13 36.315 0.135 . . . . . . 55 F CB . 15485 1 310 . 1 1 55 55 PHE CD1 C 13 127.446 0.000 . . . . . . 55 F CD1 . 15485 1 311 . 1 1 55 55 PHE CE1 C 13 127.048 0.000 . . . . . . 55 F CE1 . 15485 1 312 . 1 1 55 55 PHE CZ C 13 125.538 0.000 . . . . . . 55 F CZ . 15485 1 313 . 1 1 55 55 PHE N N 15 106.503 0.009 . . . . . . 55 F N . 15485 1 314 . 1 1 56 56 GLY H H 1 7.760 0.002 . . . . . . 56 G HN . 15485 1 315 . 1 1 56 56 GLY HA2 H 1 4.001 0.002 . . . . . . 56 G QA . 15485 1 316 . 1 1 56 56 GLY HA3 H 1 4.001 0.002 . . . . . . 56 G QA . 15485 1 317 . 1 1 56 56 GLY CA C 13 42.863 0.059 . . . . . . 56 G CA . 15485 1 318 . 1 1 56 56 GLY N N 15 102.809 0.015 . . . . . . 56 G N . 15485 1 319 . 1 1 57 57 PRO HA H 1 4.451 0.008 . . . . . . 57 P HA . 15485 1 320 . 1 1 57 57 PRO HB2 H 1 2.336 0.009 . . . . . . 57 P QB . 15485 1 321 . 1 1 57 57 PRO HB3 H 1 2.336 0.009 . . . . . . 57 P QB . 15485 1 322 . 1 1 57 57 PRO HD2 H 1 3.612 0.003 . . . . . . 57 P HD2 . 15485 1 323 . 1 1 57 57 PRO HD3 H 1 3.762 0.008 . . . . . . 57 P HD3 . 15485 1 324 . 1 1 57 57 PRO HG2 H 1 2.054 0.008 . . . . . . 57 P HG2 . 15485 1 325 . 1 1 57 57 PRO HG3 H 1 2.167 0.007 . . . . . . 57 P HG3 . 15485 1 326 . 1 1 57 57 PRO CA C 13 61.615 0.175 . . . . . . 57 P CA . 15485 1 327 . 1 1 57 57 PRO CB C 13 30.316 0.155 . . . . . . 57 P CB . 15485 1 328 . 1 1 57 57 PRO CD C 13 48.890 0.000 . . . . . . 57 P CD . 15485 1 329 . 1 1 57 57 PRO CG C 13 25.962 0.122 . . . . . . 57 P CG . 15485 1 330 . 1 1 58 58 MET H H 1 9.111 0.004 . . . . . . 58 M HN . 15485 1 331 . 1 1 58 58 MET HA H 1 4.495 0.006 . . . . . . 58 M HA . 15485 1 332 . 1 1 58 58 MET HB2 H 1 1.526 0.003 . . . . . . 58 M HB2 . 15485 1 333 . 1 1 58 58 MET HB3 H 1 1.845 0.001 . . . . . . 58 M HB3 . 15485 1 334 . 1 1 58 58 MET HE1 H 1 1.812 0.005 . . . . . . 58 M QE . 15485 1 335 . 1 1 58 58 MET HE2 H 1 1.812 0.005 . . . . . . 58 M QE . 15485 1 336 . 1 1 58 58 MET HE3 H 1 1.812 0.005 . . . . . . 58 M QE . 15485 1 337 . 1 1 58 58 MET HG2 H 1 2.509 0.006 . . . . . . 58 M QG . 15485 1 338 . 1 1 58 58 MET HG3 H 1 2.509 0.006 . . . . . . 58 M QG . 15485 1 339 . 1 1 58 58 MET CA C 13 53.809 0.199 . . . . . . 58 M CA . 15485 1 340 . 1 1 58 58 MET CB C 13 32.999 0.134 . . . . . . 58 M CB . 15485 1 341 . 1 1 58 58 MET CE C 13 14.585 0.062 . . . . . . 58 M CE . 15485 1 342 . 1 1 58 58 MET CG C 13 29.965 0.122 . . . . . . 58 M CG . 15485 1 343 . 1 1 58 58 MET N N 15 118.501 0.004 . . . . . . 58 M N . 15485 1 344 . 1 1 59 59 LYS H H 1 8.915 0.004 . . . . . . 59 K HN . 15485 1 345 . 1 1 59 59 LYS HA H 1 4.285 0.006 . . . . . . 59 K HA . 15485 1 346 . 1 1 59 59 LYS HB2 H 1 1.392 0.003 . . . . . . 59 K QB . 15485 1 347 . 1 1 59 59 LYS HB3 H 1 1.392 0.003 . . . . . . 59 K QB . 15485 1 348 . 1 1 59 59 LYS HD2 H 1 1.526 0.011 . . . . . . 59 K HD2 . 15485 1 349 . 1 1 59 59 LYS HD3 H 1 1.580 0.005 . . . . . . 59 K HD3 . 15485 1 350 . 1 1 59 59 LYS HE2 H 1 2.914 0.001 . . . . . . 59 K QE . 15485 1 351 . 1 1 59 59 LYS HE3 H 1 2.914 0.001 . . . . . . 59 K QE . 15485 1 352 . 1 1 59 59 LYS HG2 H 1 1.213 0.001 . . . . . . 59 K HG2 . 15485 1 353 . 1 1 59 59 LYS HG3 H 1 1.297 0.011 . . . . . . 59 K HG3 . 15485 1 354 . 1 1 59 59 LYS CA C 13 55.334 0.204 . . . . . . 59 K CA . 15485 1 355 . 1 1 59 59 LYS CB C 13 32.511 0.208 . . . . . . 59 K CB . 15485 1 356 . 1 1 59 59 LYS CD C 13 27.295 0.060 . . . . . . 59 K CD . 15485 1 357 . 1 1 59 59 LYS CE C 13 39.919 0.042 . . . . . . 59 K CE . 15485 1 358 . 1 1 59 59 LYS CG C 13 22.692 0.048 . . . . . . 59 K CG . 15485 1 359 . 1 1 59 59 LYS N N 15 118.002 0.006 . . . . . . 59 K N . 15485 1 360 . 1 1 60 60 GLU H H 1 7.427 0.002 . . . . . . 60 E HN . 15485 1 361 . 1 1 60 60 GLU HA H 1 4.423 0.005 . . . . . . 60 E HA . 15485 1 362 . 1 1 60 60 GLU HB2 H 1 1.825 0.001 . . . . . . 60 E QB . 15485 1 363 . 1 1 60 60 GLU HB3 H 1 1.825 0.001 . . . . . . 60 E QB . 15485 1 364 . 1 1 60 60 GLU HG2 H 1 1.894 0.007 . . . . . . 60 E HG2 . 15485 1 365 . 1 1 60 60 GLU HG3 H 1 2.060 0.008 . . . . . . 60 E HG3 . 15485 1 366 . 1 1 60 60 GLU CA C 13 54.519 0.198 . . . . . . 60 E CA . 15485 1 367 . 1 1 60 60 GLU CB C 13 30.861 0.190 . . . . . . 60 E CB . 15485 1 368 . 1 1 60 60 GLU CG C 13 34.367 0.168 . . . . . . 60 E CG . 15485 1 369 . 1 1 60 60 GLU N N 15 109.101 0.002 . . . . . . 60 E N . 15485 1 370 . 1 1 61 61 VAL H H 1 8.293 0.005 . . . . . . 61 V HN . 15485 1 371 . 1 1 61 61 VAL HA H 1 4.516 0.005 . . . . . . 61 V HA . 15485 1 372 . 1 1 61 61 VAL HB H 1 1.869 0.006 . . . . . . 61 V HB . 15485 1 373 . 1 1 61 61 VAL HG11 H 1 0.703 0.014 . . . . . . 61 V QG1 . 15485 1 374 . 1 1 61 61 VAL HG12 H 1 0.703 0.014 . . . . . . 61 V QG1 . 15485 1 375 . 1 1 61 61 VAL HG13 H 1 0.703 0.014 . . . . . . 61 V QG1 . 15485 1 376 . 1 1 61 61 VAL HG21 H 1 0.826 0.005 . . . . . . 61 V QG2 . 15485 1 377 . 1 1 61 61 VAL HG22 H 1 0.826 0.005 . . . . . . 61 V QG2 . 15485 1 378 . 1 1 61 61 VAL HG23 H 1 0.826 0.005 . . . . . . 61 V QG2 . 15485 1 379 . 1 1 61 61 VAL CA C 13 59.786 0.197 . . . . . . 61 V CA . 15485 1 380 . 1 1 61 61 VAL CB C 13 32.626 0.204 . . . . . . 61 V CB . 15485 1 381 . 1 1 61 61 VAL CG1 C 13 19.549 0.007 . . . . . . 61 V CG1 . 15485 1 382 . 1 1 61 61 VAL CG2 C 13 19.957 0.038 . . . . . . 61 V CG2 . 15485 1 383 . 1 1 61 61 VAL N N 15 118.117 0.034 . . . . . . 61 V N . 15485 1 384 . 1 1 62 62 LYS H H 1 9.084 0.005 . . . . . . 62 K HN . 15485 1 385 . 1 1 62 62 LYS HB2 H 1 1.666 0.006 . . . . . . 62 K HB2 . 15485 1 386 . 1 1 62 62 LYS HB3 H 1 1.864 0.006 . . . . . . 62 K HB3 . 15485 1 387 . 1 1 62 62 LYS HD2 H 1 1.427 0.011 . . . . . . 62 K HD2 . 15485 1 388 . 1 1 62 62 LYS HD3 H 1 1.916 0.019 . . . . . . 62 K HD3 . 15485 1 389 . 1 1 62 62 LYS HE2 H 1 2.687 0.004 . . . . . . 62 K HE2 . 15485 1 390 . 1 1 62 62 LYS HE3 H 1 2.868 0.008 . . . . . . 62 K HE3 . 15485 1 391 . 1 1 62 62 LYS HG2 H 1 0.963 0.009 . . . . . . 62 K HG2 . 15485 1 392 . 1 1 62 62 LYS HG3 H 1 1.304 0.004 . . . . . . 62 K HG3 . 15485 1 393 . 1 1 62 62 LYS CB C 13 33.424 0.065 . . . . . . 62 K CB . 15485 1 394 . 1 1 62 62 LYS CD C 13 30.082 0.199 . . . . . . 62 K CD . 15485 1 395 . 1 1 62 62 LYS CE C 13 40.525 0.041 . . . . . . 62 K CE . 15485 1 396 . 1 1 62 62 LYS CG C 13 22.483 0.035 . . . . . . 62 K CG . 15485 1 397 . 1 1 62 62 LYS N N 15 122.101 0.005 . . . . . . 62 K N . 15485 1 398 . 1 1 63 63 ILE H H 1 8.806 0.007 . . . . . . 63 I HN . 15485 1 399 . 1 1 63 63 ILE HA H 1 3.901 0.001 . . . . . . 63 I HA . 15485 1 400 . 1 1 63 63 ILE HB H 1 1.646 0.002 . . . . . . 63 I HB . 15485 1 401 . 1 1 63 63 ILE HD11 H 1 0.531 0.004 . . . . . . 63 I QD1 . 15485 1 402 . 1 1 63 63 ILE HD12 H 1 0.531 0.004 . . . . . . 63 I QD1 . 15485 1 403 . 1 1 63 63 ILE HD13 H 1 0.531 0.004 . . . . . . 63 I QD1 . 15485 1 404 . 1 1 63 63 ILE HG12 H 1 1.340 0.005 . . . . . . 63 I QG1 . 15485 1 405 . 1 1 63 63 ILE HG13 H 1 1.340 0.005 . . . . . . 63 I QG1 . 15485 1 406 . 1 1 63 63 ILE HG21 H 1 0.743 0.010 . . . . . . 63 I QG2 . 15485 1 407 . 1 1 63 63 ILE HG22 H 1 0.743 0.010 . . . . . . 63 I QG2 . 15485 1 408 . 1 1 63 63 ILE HG23 H 1 0.743 0.010 . . . . . . 63 I QG2 . 15485 1 409 . 1 1 63 63 ILE CA C 13 60.231 0.188 . . . . . . 63 I CA . 15485 1 410 . 1 1 63 63 ILE CB C 13 36.664 0.115 . . . . . . 63 I CB . 15485 1 411 . 1 1 63 63 ILE CD1 C 13 11.617 0.040 . . . . . . 63 I CD1 . 15485 1 412 . 1 1 63 63 ILE CG1 C 13 26.291 0.067 . . . . . . 63 I CG1 . 15485 1 413 . 1 1 63 63 ILE CG2 C 13 16.041 0.004 . . . . . . 63 I CG2 . 15485 1 414 . 1 1 63 63 ILE N N 15 120.609 0.023 . . . . . . 63 I N . 15485 1 415 . 1 1 64 64 LEU H H 1 8.236 0.003 . . . . . . 64 L HN . 15485 1 416 . 1 1 64 64 LEU HA H 1 4.579 0.005 . . . . . . 64 L HA . 15485 1 417 . 1 1 64 64 LEU HB2 H 1 0.276 0.005 . . . . . . 64 L HB2 . 15485 1 418 . 1 1 64 64 LEU HB3 H 1 1.258 0.005 . . . . . . 64 L HB3 . 15485 1 419 . 1 1 64 64 LEU HD11 H 1 0.883 0.003 . . . . . . 64 L QD1 . 15485 1 420 . 1 1 64 64 LEU HD12 H 1 0.883 0.003 . . . . . . 64 L QD1 . 15485 1 421 . 1 1 64 64 LEU HD13 H 1 0.883 0.003 . . . . . . 64 L QD1 . 15485 1 422 . 1 1 64 64 LEU HD21 H 1 0.945 0.008 . . . . . . 64 L QD2 . 15485 1 423 . 1 1 64 64 LEU HD22 H 1 0.945 0.008 . . . . . . 64 L QD2 . 15485 1 424 . 1 1 64 64 LEU HD23 H 1 0.945 0.008 . . . . . . 64 L QD2 . 15485 1 425 . 1 1 64 64 LEU HG H 1 1.455 0.007 . . . . . . 64 L HG . 15485 1 426 . 1 1 64 64 LEU CA C 13 51.468 0.099 . . . . . . 64 L CA . 15485 1 427 . 1 1 64 64 LEU CB C 13 38.231 0.193 . . . . . . 64 L CB . 15485 1 428 . 1 1 64 64 LEU CD1 C 13 23.345 0.161 . . . . . . 64 L CD1 . 15485 1 429 . 1 1 64 64 LEU CD2 C 13 23.593 0.088 . . . . . . 64 L CD2 . 15485 1 430 . 1 1 64 64 LEU CG C 13 25.876 0.043 . . . . . . 64 L CG . 15485 1 431 . 1 1 64 64 LEU N N 15 126.205 0.017 . . . . . . 64 L N . 15485 1 432 . 1 1 65 65 ASN H H 1 7.578 0.001 . . . . . . 65 N HN . 15485 1 433 . 1 1 65 65 ASN HB2 H 1 2.680 0.004 . . . . . . 65 N HB2 . 15485 1 434 . 1 1 65 65 ASN HB3 H 1 2.804 0.005 . . . . . . 65 N HB3 . 15485 1 435 . 1 1 65 65 ASN HD21 H 1 6.861 0.006 . . . . . . 65 N HD21 . 15485 1 436 . 1 1 65 65 ASN HD22 H 1 7.574 0.005 . . . . . . 65 N HD22 . 15485 1 437 . 1 1 65 65 ASN CB C 13 34.730 0.075 . . . . . . 65 N CB . 15485 1 438 . 1 1 65 65 ASN N N 15 111.712 0.023 . . . . . . 65 N N . 15485 1 439 . 1 1 65 65 ASN ND2 N 15 106.221 0.043 . . . . . . 65 N ND2 . 15485 1 440 . 1 1 66 66 GLY H H 1 8.704 0.003 . . . . . . 66 G HN . 15485 1 441 . 1 1 66 66 GLY HA2 H 1 4.163 0.008 . . . . . . 66 G HA1 . 15485 1 442 . 1 1 66 66 GLY HA3 H 1 4.363 0.003 . . . . . . 66 G HA2 . 15485 1 443 . 1 1 66 66 GLY CA C 13 43.248 0.159 . . . . . . 66 G CA . 15485 1 444 . 1 1 66 66 GLY N N 15 105.396 0.009 . . . . . . 66 G N . 15485 1 445 . 1 1 67 67 PHE H H 1 7.333 0.003 . . . . . . 67 F HN . 15485 1 446 . 1 1 67 67 PHE HA H 1 5.195 0.007 . . . . . . 67 F HA . 15485 1 447 . 1 1 67 67 PHE HB2 H 1 2.844 0.009 . . . . . . 67 F HB2 . 15485 1 448 . 1 1 67 67 PHE HB3 H 1 3.066 0.011 . . . . . . 67 F HB3 . 15485 1 449 . 1 1 67 67 PHE HD1 H 1 6.762 0.006 . . . . . . 67 F QD . 15485 1 450 . 1 1 67 67 PHE HD2 H 1 6.762 0.006 . . . . . . 67 F QD . 15485 1 451 . 1 1 67 67 PHE HE1 H 1 6.676 0.004 . . . . . . 67 F QE . 15485 1 452 . 1 1 67 67 PHE HE2 H 1 6.676 0.004 . . . . . . 67 F QE . 15485 1 453 . 1 1 67 67 PHE HZ H 1 6.730 0.002 . . . . . . 67 F HZ . 15485 1 454 . 1 1 67 67 PHE CA C 13 53.138 0.205 . . . . . . 67 F CA . 15485 1 455 . 1 1 67 67 PHE CB C 13 39.426 0.205 . . . . . . 67 F CB . 15485 1 456 . 1 1 67 67 PHE CD1 C 13 126.897 0.000 . . . . . . 67 F CD1 . 15485 1 457 . 1 1 67 67 PHE CE1 C 13 126.706 0.000 . . . . . . 67 F CE1 . 15485 1 458 . 1 1 67 67 PHE CZ C 13 124.624 0.000 . . . . . . 67 F CZ . 15485 1 459 . 1 1 67 67 PHE N N 15 110.403 0.009 . . . . . . 67 F N . 15485 1 460 . 1 1 68 68 ALA H H 1 9.350 0.224 . . . . . . 68 A HN . 15485 1 461 . 1 1 68 68 ALA HA H 1 5.111 0.004 . . . . . . 68 A HA . 15485 1 462 . 1 1 68 68 ALA HB1 H 1 0.958 0.003 . . . . . . 68 A QB . 15485 1 463 . 1 1 68 68 ALA HB2 H 1 0.958 0.003 . . . . . . 68 A QB . 15485 1 464 . 1 1 68 68 ALA HB3 H 1 0.958 0.003 . . . . . . 68 A QB . 15485 1 465 . 1 1 68 68 ALA CA C 13 48.404 0.158 . . . . . . 68 A CA . 15485 1 466 . 1 1 68 68 ALA CB C 13 22.593 0.074 . . . . . . 68 A CB . 15485 1 467 . 1 1 68 68 ALA N N 15 114.617 0.034 . . . . . . 68 A N . 15485 1 468 . 1 1 69 69 PHE H H 1 8.841 0.001 . . . . . . 69 F HN . 15485 1 469 . 1 1 69 69 PHE HA H 1 5.905 0.004 . . . . . . 69 F HA . 15485 1 470 . 1 1 69 69 PHE HB2 H 1 2.684 0.005 . . . . . . 69 F HB2 . 15485 1 471 . 1 1 69 69 PHE HB3 H 1 2.853 0.007 . . . . . . 69 F HB3 . 15485 1 472 . 1 1 69 69 PHE HD1 H 1 7.244 0.005 . . . . . . 69 F QD . 15485 1 473 . 1 1 69 69 PHE HD2 H 1 7.244 0.005 . . . . . . 69 F QD . 15485 1 474 . 1 1 69 69 PHE HE1 H 1 7.456 0.003 . . . . . . 69 F QE . 15485 1 475 . 1 1 69 69 PHE HE2 H 1 7.456 0.003 . . . . . . 69 F QE . 15485 1 476 . 1 1 69 69 PHE HZ H 1 7.276 0.003 . . . . . . 69 F HZ . 15485 1 477 . 1 1 69 69 PHE CA C 13 54.331 0.154 . . . . . . 69 F CA . 15485 1 478 . 1 1 69 69 PHE CB C 13 40.388 0.121 . . . . . . 69 F CB . 15485 1 479 . 1 1 69 69 PHE CD1 C 13 127.521 0.000 . . . . . . 69 F CD1 . 15485 1 480 . 1 1 69 69 PHE CE1 C 13 127.581 0.000 . . . . . . 69 F CE1 . 15485 1 481 . 1 1 69 69 PHE CZ C 13 125.260 0.000 . . . . . . 69 F CZ . 15485 1 482 . 1 1 69 69 PHE N N 15 109.608 0.024 . . . . . . 69 F N . 15485 1 483 . 1 1 70 70 VAL H H 1 8.541 0.001 . . . . . . 70 V HN . 15485 1 484 . 1 1 70 70 VAL HA H 1 4.331 0.006 . . . . . . 70 V HA . 15485 1 485 . 1 1 70 70 VAL HB H 1 1.247 0.004 . . . . . . 70 V HB . 15485 1 486 . 1 1 70 70 VAL HG11 H 1 0.038 0.005 . . . . . . 70 V QG1 . 15485 1 487 . 1 1 70 70 VAL HG12 H 1 0.038 0.005 . . . . . . 70 V QG1 . 15485 1 488 . 1 1 70 70 VAL HG13 H 1 0.038 0.005 . . . . . . 70 V QG1 . 15485 1 489 . 1 1 70 70 VAL HG21 H 1 0.140 0.008 . . . . . . 70 V QG2 . 15485 1 490 . 1 1 70 70 VAL HG22 H 1 0.140 0.008 . . . . . . 70 V QG2 . 15485 1 491 . 1 1 70 70 VAL HG23 H 1 0.140 0.008 . . . . . . 70 V QG2 . 15485 1 492 . 1 1 70 70 VAL CA C 13 58.608 0.220 . . . . . . 70 V CA . 15485 1 493 . 1 1 70 70 VAL CB C 13 33.141 0.127 . . . . . . 70 V CB . 15485 1 494 . 1 1 70 70 VAL CG1 C 13 18.687 0.101 . . . . . . 70 V CG1 . 15485 1 495 . 1 1 70 70 VAL CG2 C 13 17.755 0.046 . . . . . . 70 V CG2 . 15485 1 496 . 1 1 70 70 VAL N N 15 114.701 0.003 . . . . . . 70 V N . 15485 1 497 . 1 1 71 71 GLU H H 1 9.004 0.004 . . . . . . 71 E HN . 15485 1 498 . 1 1 71 71 GLU HA H 1 5.377 0.005 . . . . . . 71 E HA . 15485 1 499 . 1 1 71 71 GLU HB2 H 1 1.733 0.007 . . . . . . 71 E HB2 . 15485 1 500 . 1 1 71 71 GLU HB3 H 1 1.880 0.003 . . . . . . 71 E HB3 . 15485 1 501 . 1 1 71 71 GLU HG2 H 1 2.049 0.004 . . . . . . 71 E QG . 15485 1 502 . 1 1 71 71 GLU HG3 H 1 2.049 0.004 . . . . . . 71 E QG . 15485 1 503 . 1 1 71 71 GLU CA C 13 52.059 0.187 . . . . . . 71 E CA . 15485 1 504 . 1 1 71 71 GLU CB C 13 30.469 0.167 . . . . . . 71 E CB . 15485 1 505 . 1 1 71 71 GLU CG C 13 34.663 0.032 . . . . . . 71 E CG . 15485 1 506 . 1 1 71 71 GLU N N 15 120.504 0.011 . . . . . . 71 E N . 15485 1 507 . 1 1 72 72 PHE H H 1 8.562 0.002 . . . . . . 72 F HN . 15485 1 508 . 1 1 72 72 PHE HA H 1 4.488 0.002 . . . . . . 72 F HA . 15485 1 509 . 1 1 72 72 PHE HB2 H 1 2.681 0.006 . . . . . . 72 F HB2 . 15485 1 510 . 1 1 72 72 PHE HB3 H 1 3.757 0.006 . . . . . . 72 F HB3 . 15485 1 511 . 1 1 72 72 PHE HD1 H 1 7.083 0.002 . . . . . . 72 F QD . 15485 1 512 . 1 1 72 72 PHE HD2 H 1 7.083 0.002 . . . . . . 72 F QD . 15485 1 513 . 1 1 72 72 PHE HE1 H 1 6.731 0.002 . . . . . . 72 F QE . 15485 1 514 . 1 1 72 72 PHE HE2 H 1 6.731 0.002 . . . . . . 72 F QE . 15485 1 515 . 1 1 72 72 PHE CB C 13 39.652 0.199 . . . . . . 72 F CB . 15485 1 516 . 1 1 72 72 PHE CD1 C 13 129.632 0.000 . . . . . . 72 F CD1 . 15485 1 517 . 1 1 72 72 PHE CE1 C 13 126.810 0.000 . . . . . . 72 F CE1 . 15485 1 518 . 1 1 72 72 PHE N N 15 121.104 0.012 . . . . . . 72 F N . 15485 1 519 . 1 1 73 73 GLU H H 1 8.125 0.004 . . . . . . 73 E HN . 15485 1 520 . 1 1 73 73 GLU HA H 1 4.080 0.004 . . . . . . 73 E HA . 15485 1 521 . 1 1 73 73 GLU HB2 H 1 1.929 0.003 . . . . . . 73 E HB2 . 15485 1 522 . 1 1 73 73 GLU HB3 H 1 2.188 0.015 . . . . . . 73 E HB3 . 15485 1 523 . 1 1 73 73 GLU HG2 H 1 2.032 0.002 . . . . . . 73 E HG2 . 15485 1 524 . 1 1 73 73 GLU HG3 H 1 2.138 0.010 . . . . . . 73 E HG3 . 15485 1 525 . 1 1 73 73 GLU CA C 13 57.740 0.210 . . . . . . 73 E CA . 15485 1 526 . 1 1 73 73 GLU CB C 13 28.458 0.093 . . . . . . 73 E CB . 15485 1 527 . 1 1 73 73 GLU CG C 13 34.444 0.031 . . . . . . 73 E CG . 15485 1 528 . 1 1 73 73 GLU N N 15 111.707 0.020 . . . . . . 73 E N . 15485 1 529 . 1 1 74 74 GLU H H 1 8.581 0.006 . . . . . . 74 E HN . 15485 1 530 . 1 1 74 74 GLU HB2 H 1 1.902 0.011 . . . . . . 74 E HB2 . 15485 1 531 . 1 1 74 74 GLU HB3 H 1 2.209 0.014 . . . . . . 74 E HB3 . 15485 1 532 . 1 1 74 74 GLU HG2 H 1 2.033 0.001 . . . . . . 74 E HG2 . 15485 1 533 . 1 1 74 74 GLU HG3 H 1 2.167 0.001 . . . . . . 74 E HG3 . 15485 1 534 . 1 1 74 74 GLU CB C 13 29.604 0.013 . . . . . . 74 E CB . 15485 1 535 . 1 1 74 74 GLU CG C 13 34.663 0.032 . . . . . . 74 E CG . 15485 1 536 . 1 1 74 74 GLU N N 15 108.602 0.004 . . . . . . 74 E N . 15485 1 537 . 1 1 75 75 ALA H H 1 8.918 0.002 . . . . . . 75 A HN . 15485 1 538 . 1 1 75 75 ALA HA H 1 4.162 0.003 . . . . . . 75 A HA . 15485 1 539 . 1 1 75 75 ALA HB1 H 1 1.384 0.004 . . . . . . 75 A QB . 15485 1 540 . 1 1 75 75 ALA HB2 H 1 1.384 0.004 . . . . . . 75 A QB . 15485 1 541 . 1 1 75 75 ALA HB3 H 1 1.384 0.004 . . . . . . 75 A QB . 15485 1 542 . 1 1 75 75 ALA CA C 13 52.937 0.078 . . . . . . 75 A CA . 15485 1 543 . 1 1 75 75 ALA CB C 13 16.415 0.070 . . . . . . 75 A CB . 15485 1 544 . 1 1 75 75 ALA N N 15 120.993 0.014 . . . . . . 75 A N . 15485 1 545 . 1 1 76 76 GLU H H 1 9.423 0.028 . . . . . . 76 E HN . 15485 1 546 . 1 1 76 76 GLU HA H 1 4.061 0.006 . . . . . . 76 E HA . 15485 1 547 . 1 1 76 76 GLU HB2 H 1 1.994 0.005 . . . . . . 76 E HB2 . 15485 1 548 . 1 1 76 76 GLU HB3 H 1 2.125 0.004 . . . . . . 76 E HB3 . 15485 1 549 . 1 1 76 76 GLU HG2 H 1 2.324 0.011 . . . . . . 76 E HG2 . 15485 1 550 . 1 1 76 76 GLU HG3 H 1 2.377 0.002 . . . . . . 76 E HG3 . 15485 1 551 . 1 1 76 76 GLU CA C 13 58.306 0.193 . . . . . . 76 E CA . 15485 1 552 . 1 1 76 76 GLU CB C 13 27.115 0.120 . . . . . . 76 E CB . 15485 1 553 . 1 1 76 76 GLU CG C 13 34.698 0.107 . . . . . . 76 E CG . 15485 1 554 . 1 1 76 76 GLU N N 15 112.905 0.011 . . . . . . 76 E N . 15485 1 555 . 1 1 77 77 SER H H 1 7.095 0.004 . . . . . . 77 S HN . 15485 1 556 . 1 1 77 77 SER HA H 1 4.012 0.004 . . . . . . 77 S HA . 15485 1 557 . 1 1 77 77 SER HB2 H 1 2.849 0.005 . . . . . . 77 S HB2 . 15485 1 558 . 1 1 77 77 SER HB3 H 1 3.626 0.004 . . . . . . 77 S HB3 . 15485 1 559 . 1 1 77 77 SER CA C 13 59.371 0.000 . . . . . . 77 S CA . 15485 1 560 . 1 1 77 77 SER CB C 13 61.157 0.195 . . . . . . 77 S CB . 15485 1 561 . 1 1 77 77 SER N N 15 108.304 0.010 . . . . . . 77 S N . 15485 1 562 . 1 1 78 78 ALA H H 1 6.689 0.004 . . . . . . 78 A HN . 15485 1 563 . 1 1 78 78 ALA HA H 1 4.161 0.007 . . . . . . 78 A HA . 15485 1 564 . 1 1 78 78 ALA HB1 H 1 1.659 0.005 . . . . . . 78 A QB . 15485 1 565 . 1 1 78 78 ALA HB2 H 1 1.659 0.005 . . . . . . 78 A QB . 15485 1 566 . 1 1 78 78 ALA HB3 H 1 1.659 0.005 . . . . . . 78 A QB . 15485 1 567 . 1 1 78 78 ALA CA C 13 52.686 0.085 . . . . . . 78 A CA . 15485 1 568 . 1 1 78 78 ALA CB C 13 16.006 0.040 . . . . . . 78 A CB . 15485 1 569 . 1 1 78 78 ALA N N 15 115.607 0.015 . . . . . . 78 A N . 15485 1 570 . 1 1 79 79 ALA H H 1 7.733 0.005 . . . . . . 79 A HN . 15485 1 571 . 1 1 79 79 ALA HA H 1 4.013 0.003 . . . . . . 79 A HA . 15485 1 572 . 1 1 79 79 ALA HB1 H 1 1.461 0.006 . . . . . . 79 A QB . 15485 1 573 . 1 1 79 79 ALA HB2 H 1 1.461 0.006 . . . . . . 79 A QB . 15485 1 574 . 1 1 79 79 ALA HB3 H 1 1.461 0.006 . . . . . . 79 A QB . 15485 1 575 . 1 1 79 79 ALA CA C 13 53.011 0.222 . . . . . . 79 A CA . 15485 1 576 . 1 1 79 79 ALA CB C 13 16.041 0.115 . . . . . . 79 A CB . 15485 1 577 . 1 1 79 79 ALA N N 15 111.710 0.024 . . . . . . 79 A N . 15485 1 578 . 1 1 80 80 LYS H H 1 7.561 0.003 . . . . . . 80 K HN . 15485 1 579 . 1 1 80 80 LYS HA H 1 3.991 0.006 . . . . . . 80 K HA . 15485 1 580 . 1 1 80 80 LYS HB2 H 1 1.920 0.004 . . . . . . 80 K QB . 15485 1 581 . 1 1 80 80 LYS HB3 H 1 1.920 0.004 . . . . . . 80 K QB . 15485 1 582 . 1 1 80 80 LYS HD2 H 1 1.811 0.004 . . . . . . 80 K QD . 15485 1 583 . 1 1 80 80 LYS HD3 H 1 1.811 0.004 . . . . . . 80 K QD . 15485 1 584 . 1 1 80 80 LYS HE2 H 1 3.009 0.009 . . . . . . 80 K QE . 15485 1 585 . 1 1 80 80 LYS HE3 H 1 3.009 0.009 . . . . . . 80 K QE . 15485 1 586 . 1 1 80 80 LYS HG2 H 1 1.627 0.004 . . . . . . 80 K QG . 15485 1 587 . 1 1 80 80 LYS HG3 H 1 1.627 0.004 . . . . . . 80 K QG . 15485 1 588 . 1 1 80 80 LYS CA C 13 56.385 0.249 . . . . . . 80 K CA . 15485 1 589 . 1 1 80 80 LYS CB C 13 30.195 0.112 . . . . . . 80 K CB . 15485 1 590 . 1 1 80 80 LYS CD C 13 26.886 0.130 . . . . . . 80 K CD . 15485 1 591 . 1 1 80 80 LYS CE C 13 40.018 0.161 . . . . . . 80 K CE . 15485 1 592 . 1 1 80 80 LYS CG C 13 23.046 0.021 . . . . . . 80 K CG . 15485 1 593 . 1 1 80 80 LYS N N 15 113.202 0.006 . . . . . . 80 K N . 15485 1 594 . 1 1 81 81 ALA H H 1 7.623 0.004 . . . . . . 81 A HN . 15485 1 595 . 1 1 81 81 ALA HA H 1 3.652 0.005 . . . . . . 81 A HA . 15485 1 596 . 1 1 81 81 ALA HB1 H 1 1.169 0.004 . . . . . . 81 A QB . 15485 1 597 . 1 1 81 81 ALA HB2 H 1 1.169 0.004 . . . . . . 81 A QB . 15485 1 598 . 1 1 81 81 ALA HB3 H 1 1.169 0.004 . . . . . . 81 A QB . 15485 1 599 . 1 1 81 81 ALA CA C 13 52.778 0.017 . . . . . . 81 A CA . 15485 1 600 . 1 1 81 81 ALA CB C 13 16.614 0.090 . . . . . . 81 A CB . 15485 1 601 . 1 1 81 81 ALA N N 15 115.199 0.001 . . . . . . 81 A N . 15485 1 602 . 1 1 82 82 ILE H H 1 7.663 0.007 . . . . . . 82 I HN . 15485 1 603 . 1 1 82 82 ILE HA H 1 3.316 0.004 . . . . . . 82 I HA . 15485 1 604 . 1 1 82 82 ILE HB H 1 1.542 0.004 . . . . . . 82 I HB . 15485 1 605 . 1 1 82 82 ILE HD11 H 1 0.750 0.007 . . . . . . 82 I QD1 . 15485 1 606 . 1 1 82 82 ILE HD12 H 1 0.750 0.007 . . . . . . 82 I QD1 . 15485 1 607 . 1 1 82 82 ILE HD13 H 1 0.750 0.007 . . . . . . 82 I QD1 . 15485 1 608 . 1 1 82 82 ILE HG12 H 1 0.485 0.004 . . . . . . 82 I HG12 . 15485 1 609 . 1 1 82 82 ILE HG13 H 1 1.360 0.005 . . . . . . 82 I HG13 . 15485 1 610 . 1 1 82 82 ILE HG21 H 1 1.172 0.005 . . . . . . 82 I QG2 . 15485 1 611 . 1 1 82 82 ILE HG22 H 1 1.172 0.005 . . . . . . 82 I QG2 . 15485 1 612 . 1 1 82 82 ILE HG23 H 1 1.172 0.005 . . . . . . 82 I QG2 . 15485 1 613 . 1 1 82 82 ILE CA C 13 64.510 0.242 . . . . . . 82 I CA . 15485 1 614 . 1 1 82 82 ILE CB C 13 36.428 0.131 . . . . . . 82 I CB . 15485 1 615 . 1 1 82 82 ILE CD1 C 13 14.841 0.001 . . . . . . 82 I CD1 . 15485 1 616 . 1 1 82 82 ILE CG1 C 13 27.467 0.097 . . . . . . 82 I CG1 . 15485 1 617 . 1 1 82 82 ILE CG2 C 13 16.823 0.010 . . . . . . 82 I CG2 . 15485 1 618 . 1 1 82 82 ILE N N 15 111.482 0.003 . . . . . . 82 I N . 15485 1 619 . 1 1 83 83 GLU H H 1 7.172 0.006 . . . . . . 83 E HN . 15485 1 620 . 1 1 83 83 GLU HA H 1 3.915 0.007 . . . . . . 83 E HA . 15485 1 621 . 1 1 83 83 GLU HB2 H 1 2.132 0.004 . . . . . . 83 E QB . 15485 1 622 . 1 1 83 83 GLU HB3 H 1 2.132 0.004 . . . . . . 83 E QB . 15485 1 623 . 1 1 83 83 GLU HG2 H 1 2.239 0.011 . . . . . . 83 E HG2 . 15485 1 624 . 1 1 83 83 GLU HG3 H 1 2.366 0.004 . . . . . . 83 E HG3 . 15485 1 625 . 1 1 83 83 GLU CA C 13 57.286 0.226 . . . . . . 83 E CA . 15485 1 626 . 1 1 83 83 GLU CB C 13 27.898 0.106 . . . . . . 83 E CB . 15485 1 627 . 1 1 83 83 GLU CG C 13 34.200 0.056 . . . . . . 83 E CG . 15485 1 628 . 1 1 83 83 GLU N N 15 111.104 0.010 . . . . . . 83 E N . 15485 1 629 . 1 1 84 84 GLU H H 1 7.914 0.004 . . . . . . 84 E HN . 15485 1 630 . 1 1 84 84 GLU HA H 1 4.404 0.006 . . . . . . 84 E HA . 15485 1 631 . 1 1 84 84 GLU HB2 H 1 1.916 0.003 . . . . . . 84 E HB2 . 15485 1 632 . 1 1 84 84 GLU HB3 H 1 2.205 0.009 . . . . . . 84 E HB3 . 15485 1 633 . 1 1 84 84 GLU HG2 H 1 2.324 0.002 . . . . . . 84 E HG2 . 15485 1 634 . 1 1 84 84 GLU HG3 H 1 2.430 0.007 . . . . . . 84 E HG3 . 15485 1 635 . 1 1 84 84 GLU CA C 13 55.790 0.186 . . . . . . 84 E CA . 15485 1 636 . 1 1 84 84 GLU CB C 13 29.467 0.072 . . . . . . 84 E CB . 15485 1 637 . 1 1 84 84 GLU CG C 13 34.848 0.066 . . . . . . 84 E CG . 15485 1 638 . 1 1 84 84 GLU N N 15 108.503 0.009 . . . . . . 84 E N . 15485 1 639 . 1 1 85 85 VAL H H 1 8.591 0.003 . . . . . . 85 V HN . 15485 1 640 . 1 1 85 85 VAL HA H 1 3.943 0.008 . . . . . . 85 V HA . 15485 1 641 . 1 1 85 85 VAL HB H 1 1.980 0.003 . . . . . . 85 V HB . 15485 1 642 . 1 1 85 85 VAL HG11 H 1 0.789 0.005 . . . . . . 85 V QG1 . 15485 1 643 . 1 1 85 85 VAL HG12 H 1 0.789 0.005 . . . . . . 85 V QG1 . 15485 1 644 . 1 1 85 85 VAL HG13 H 1 0.789 0.005 . . . . . . 85 V QG1 . 15485 1 645 . 1 1 85 85 VAL HG21 H 1 0.983 0.006 . . . . . . 85 V QG2 . 15485 1 646 . 1 1 85 85 VAL HG22 H 1 0.983 0.006 . . . . . . 85 V QG2 . 15485 1 647 . 1 1 85 85 VAL HG23 H 1 0.983 0.006 . . . . . . 85 V QG2 . 15485 1 648 . 1 1 85 85 VAL CA C 13 61.364 0.183 . . . . . . 85 V CA . 15485 1 649 . 1 1 85 85 VAL CB C 13 30.230 0.032 . . . . . . 85 V CB . 15485 1 650 . 1 1 85 85 VAL CG1 C 13 21.691 0.060 . . . . . . 85 V CG1 . 15485 1 651 . 1 1 85 85 VAL CG2 C 13 18.956 0.052 . . . . . . 85 V CG2 . 15485 1 652 . 1 1 85 85 VAL N N 15 112.305 0.012 . . . . . . 85 V N . 15485 1 653 . 1 1 86 86 HIS H H 1 7.508 0.002 . . . . . . 86 H HN . 15485 1 654 . 1 1 86 86 HIS HA H 1 4.118 0.007 . . . . . . 86 H HA . 15485 1 655 . 1 1 86 86 HIS HB2 H 1 3.207 0.006 . . . . . . 86 H HB2 . 15485 1 656 . 1 1 86 86 HIS HB3 H 1 3.244 0.004 . . . . . . 86 H HB3 . 15485 1 657 . 1 1 86 86 HIS HD2 H 1 6.899 0.002 . . . . . . 86 H HD2 . 15485 1 658 . 1 1 86 86 HIS HE1 H 1 7.688 0.001 . . . . . . 86 H HE1 . 15485 1 659 . 1 1 86 86 HIS CA C 13 58.602 0.199 . . . . . . 86 H CA . 15485 1 660 . 1 1 86 86 HIS CB C 13 29.577 0.072 . . . . . . 86 H CB . 15485 1 661 . 1 1 86 86 HIS CD2 C 13 113.487 0.000 . . . . . . 86 H CD2 . 15485 1 662 . 1 1 86 86 HIS CE1 C 13 134.171 0.000 . . . . . . 86 H CE1 . 15485 1 663 . 1 1 86 86 HIS N N 15 112.314 0.032 . . . . . . 86 H N . 15485 1 664 . 1 1 87 87 GLY H H 1 8.800 0.006 . . . . . . 87 G HN . 15485 1 665 . 1 1 87 87 GLY HA2 H 1 3.268 0.005 . . . . . . 87 G HA1 . 15485 1 666 . 1 1 87 87 GLY HA3 H 1 4.118 0.005 . . . . . . 87 G HA2 . 15485 1 667 . 1 1 87 87 GLY CA C 13 43.093 0.158 . . . . . . 87 G CA . 15485 1 668 . 1 1 87 87 GLY N N 15 111.201 0.003 . . . . . . 87 G N . 15485 1 669 . 1 1 88 88 LYS H H 1 8.340 0.001 . . . . . . 88 K HN . 15485 1 670 . 1 1 88 88 LYS HA H 1 4.234 0.002 . . . . . . 88 K HA . 15485 1 671 . 1 1 88 88 LYS HB2 H 1 1.850 0.008 . . . . . . 88 K HB2 . 15485 1 672 . 1 1 88 88 LYS HB3 H 1 2.036 0.009 . . . . . . 88 K HB3 . 15485 1 673 . 1 1 88 88 LYS HD2 H 1 1.689 0.009 . . . . . . 88 K QD . 15485 1 674 . 1 1 88 88 LYS HD3 H 1 1.689 0.009 . . . . . . 88 K QD . 15485 1 675 . 1 1 88 88 LYS HE2 H 1 3.086 0.006 . . . . . . 88 K QE . 15485 1 676 . 1 1 88 88 LYS HE3 H 1 3.086 0.006 . . . . . . 88 K QE . 15485 1 677 . 1 1 88 88 LYS HG2 H 1 1.380 0.010 . . . . . . 88 K HG2 . 15485 1 678 . 1 1 88 88 LYS HG3 H 1 1.631 0.010 . . . . . . 88 K HG3 . 15485 1 679 . 1 1 88 88 LYS CA C 13 54.026 0.195 . . . . . . 88 K CA . 15485 1 680 . 1 1 88 88 LYS CB C 13 31.044 0.079 . . . . . . 88 K CB . 15485 1 681 . 1 1 88 88 LYS CD C 13 26.752 0.064 . . . . . . 88 K CD . 15485 1 682 . 1 1 88 88 LYS CE C 13 40.263 0.026 . . . . . . 88 K CE . 15485 1 683 . 1 1 88 88 LYS CG C 13 23.255 0.141 . . . . . . 88 K CG . 15485 1 684 . 1 1 88 88 LYS N N 15 116.909 0.026 . . . . . . 88 K N . 15485 1 685 . 1 1 89 89 SER H H 1 8.386 0.003 . . . . . . 89 S HN . 15485 1 686 . 1 1 89 89 SER HA H 1 4.229 0.006 . . . . . . 89 S HA . 15485 1 687 . 1 1 89 89 SER HB2 H 1 3.514 0.007 . . . . . . 89 S HB2 . 15485 1 688 . 1 1 89 89 SER HB3 H 1 3.601 0.006 . . . . . . 89 S HB3 . 15485 1 689 . 1 1 89 89 SER CA C 13 54.366 0.145 . . . . . . 89 S CA . 15485 1 690 . 1 1 89 89 SER CB C 13 62.482 0.185 . . . . . . 89 S CB . 15485 1 691 . 1 1 89 89 SER N N 15 110.736 0.073 . . . . . . 89 S N . 15485 1 692 . 1 1 90 90 PHE H H 1 9.042 0.006 . . . . . . 90 F HN . 15485 1 693 . 1 1 90 90 PHE HA H 1 4.454 0.011 . . . . . . 90 F HA . 15485 1 694 . 1 1 90 90 PHE HB2 H 1 2.814 0.005 . . . . . . 90 F HB2 . 15485 1 695 . 1 1 90 90 PHE HB3 H 1 2.913 0.004 . . . . . . 90 F HB3 . 15485 1 696 . 1 1 90 90 PHE HD1 H 1 7.363 0.003 . . . . . . 90 F QD . 15485 1 697 . 1 1 90 90 PHE HD2 H 1 7.363 0.003 . . . . . . 90 F QD . 15485 1 698 . 1 1 90 90 PHE HE1 H 1 6.779 0.003 . . . . . . 90 F QE . 15485 1 699 . 1 1 90 90 PHE HE2 H 1 6.779 0.003 . . . . . . 90 F QE . 15485 1 700 . 1 1 90 90 PHE HZ H 1 7.282 0.004 . . . . . . 90 F HZ . 15485 1 701 . 1 1 90 90 PHE CA C 13 56.457 0.177 . . . . . . 90 F CA . 15485 1 702 . 1 1 90 90 PHE CB C 13 40.432 0.138 . . . . . . 90 F CB . 15485 1 703 . 1 1 90 90 PHE CD1 C 13 128.304 0.000 . . . . . . 90 F CD1 . 15485 1 704 . 1 1 90 90 PHE CE1 C 13 128.113 0.000 . . . . . . 90 F CE1 . 15485 1 705 . 1 1 90 90 PHE CZ C 13 125.442 0.000 . . . . . . 90 F CZ . 15485 1 706 . 1 1 90 90 PHE N N 15 120.210 0.022 . . . . . . 90 F N . 15485 1 707 . 1 1 91 91 ALA HA H 1 3.721 0.007 . . . . . . 91 A HA . 15485 1 708 . 1 1 91 91 ALA HB1 H 1 1.248 0.008 . . . . . . 91 A QB . 15485 1 709 . 1 1 91 91 ALA HB2 H 1 1.248 0.008 . . . . . . 91 A QB . 15485 1 710 . 1 1 91 91 ALA HB3 H 1 1.248 0.008 . . . . . . 91 A QB . 15485 1 711 . 1 1 91 91 ALA CA C 13 51.332 0.146 . . . . . . 91 A CA . 15485 1 712 . 1 1 91 91 ALA CB C 13 14.248 0.043 . . . . . . 91 A CB . 15485 1 713 . 1 1 92 92 ASN H H 1 8.473 0.005 . . . . . . 92 N HN . 15485 1 714 . 1 1 92 92 ASN HA H 1 4.046 0.003 . . . . . . 92 N HA . 15485 1 715 . 1 1 92 92 ASN HB2 H 1 2.907 0.004 . . . . . . 92 N HB2 . 15485 1 716 . 1 1 92 92 ASN HB3 H 1 3.032 0.010 . . . . . . 92 N HB3 . 15485 1 717 . 1 1 92 92 ASN HD21 H 1 6.796 0.004 . . . . . . 92 N HD21 . 15485 1 718 . 1 1 92 92 ASN HD22 H 1 7.438 0.005 . . . . . . 92 N HD22 . 15485 1 719 . 1 1 92 92 ASN CA C 13 52.762 0.142 . . . . . . 92 N CA . 15485 1 720 . 1 1 92 92 ASN CB C 13 35.931 0.080 . . . . . . 92 N CB . 15485 1 721 . 1 1 92 92 ASN N N 15 101.712 0.033 . . . . . . 92 N N . 15485 1 722 . 1 1 92 92 ASN ND2 N 15 107.288 0.022 . . . . . . 92 N ND2 . 15485 1 723 . 1 1 93 93 GLN H H 1 7.687 0.003 . . . . . . 93 Q HN . 15485 1 724 . 1 1 93 93 GLN HA H 1 4.884 0.004 . . . . . . 93 Q HA . 15485 1 725 . 1 1 93 93 GLN HB2 H 1 1.864 0.002 . . . . . . 93 Q HB2 . 15485 1 726 . 1 1 93 93 GLN HB3 H 1 1.912 0.009 . . . . . . 93 Q HB3 . 15485 1 727 . 1 1 93 93 GLN HE21 H 1 6.782 0.001 . . . . . . 93 Q HE21 . 15485 1 728 . 1 1 93 93 GLN HE22 H 1 7.568 0.002 . . . . . . 93 Q HE22 . 15485 1 729 . 1 1 93 93 GLN HG2 H 1 2.265 0.005 . . . . . . 93 Q HG2 . 15485 1 730 . 1 1 93 93 GLN HG3 H 1 2.314 0.018 . . . . . . 93 Q HG3 . 15485 1 731 . 1 1 93 93 GLN CA C 13 50.724 0.096 . . . . . . 93 Q CA . 15485 1 732 . 1 1 93 93 GLN CB C 13 29.134 0.076 . . . . . . 93 Q CB . 15485 1 733 . 1 1 93 93 GLN CG C 13 31.475 0.132 . . . . . . 93 Q CG . 15485 1 734 . 1 1 93 93 GLN N N 15 112.002 0.005 . . . . . . 93 Q N . 15485 1 735 . 1 1 93 93 GLN NE2 N 15 106.176 0.058 . . . . . . 93 Q NE2 . 15485 1 736 . 1 1 94 94 PRO HA H 1 4.172 0.007 . . . . . . 94 P HA . 15485 1 737 . 1 1 94 94 PRO HB2 H 1 1.704 0.004 . . . . . . 94 P HB2 . 15485 1 738 . 1 1 94 94 PRO HB3 H 1 1.909 0.009 . . . . . . 94 P HB3 . 15485 1 739 . 1 1 94 94 PRO HD2 H 1 3.566 0.003 . . . . . . 94 P QD . 15485 1 740 . 1 1 94 94 PRO HD3 H 1 3.566 0.003 . . . . . . 94 P QD . 15485 1 741 . 1 1 94 94 PRO HG2 H 1 2.053 0.012 . . . . . . 94 P HG2 . 15485 1 742 . 1 1 94 94 PRO HG3 H 1 2.393 0.004 . . . . . . 94 P HG3 . 15485 1 743 . 1 1 94 94 PRO CA C 13 60.001 0.093 . . . . . . 94 P CA . 15485 1 744 . 1 1 94 94 PRO CB C 13 29.435 0.050 . . . . . . 94 P CB . 15485 1 745 . 1 1 94 94 PRO CD C 13 47.994 0.000 . . . . . . 94 P CD . 15485 1 746 . 1 1 94 94 PRO CG C 13 27.369 0.051 . . . . . . 94 P CG . 15485 1 747 . 1 1 95 95 LEU H H 1 8.615 0.004 . . . . . . 95 L HN . 15485 1 748 . 1 1 95 95 LEU HA H 1 4.430 0.005 . . . . . . 95 L HA . 15485 1 749 . 1 1 95 95 LEU HB2 H 1 0.807 0.006 . . . . . . 95 L HB2 . 15485 1 750 . 1 1 95 95 LEU HB3 H 1 1.890 0.007 . . . . . . 95 L HB3 . 15485 1 751 . 1 1 95 95 LEU HD11 H 1 0.193 0.004 . . . . . . 95 L QD1 . 15485 1 752 . 1 1 95 95 LEU HD12 H 1 0.193 0.004 . . . . . . 95 L QD1 . 15485 1 753 . 1 1 95 95 LEU HD13 H 1 0.193 0.004 . . . . . . 95 L QD1 . 15485 1 754 . 1 1 95 95 LEU HD21 H 1 0.560 0.006 . . . . . . 95 L QD2 . 15485 1 755 . 1 1 95 95 LEU HD22 H 1 0.560 0.006 . . . . . . 95 L QD2 . 15485 1 756 . 1 1 95 95 LEU HD23 H 1 0.560 0.006 . . . . . . 95 L QD2 . 15485 1 757 . 1 1 95 95 LEU HG H 1 1.795 0.005 . . . . . . 95 L HG . 15485 1 758 . 1 1 95 95 LEU CA C 13 52.669 0.178 . . . . . . 95 L CA . 15485 1 759 . 1 1 95 95 LEU CB C 13 41.480 0.184 . . . . . . 95 L CB . 15485 1 760 . 1 1 95 95 LEU CD1 C 13 21.307 0.114 . . . . . . 95 L CD1 . 15485 1 761 . 1 1 95 95 LEU CD2 C 13 23.300 0.096 . . . . . . 95 L CD2 . 15485 1 762 . 1 1 95 95 LEU CG C 13 24.463 0.030 . . . . . . 95 L CG . 15485 1 763 . 1 1 95 95 LEU N N 15 116.901 0.003 . . . . . . 95 L N . 15485 1 764 . 1 1 96 96 GLU H H 1 9.522 0.006 . . . . . . 96 E HN . 15485 1 765 . 1 1 96 96 GLU HA H 1 4.952 0.006 . . . . . . 96 E HA . 15485 1 766 . 1 1 96 96 GLU HB2 H 1 1.927 0.009 . . . . . . 96 E HB2 . 15485 1 767 . 1 1 96 96 GLU HB3 H 1 1.981 0.006 . . . . . . 96 E HB3 . 15485 1 768 . 1 1 96 96 GLU HG2 H 1 2.157 0.008 . . . . . . 96 E HG2 . 15485 1 769 . 1 1 96 96 GLU HG3 H 1 2.241 0.007 . . . . . . 96 E HG3 . 15485 1 770 . 1 1 96 96 GLU CA C 13 52.790 0.244 . . . . . . 96 E CA . 15485 1 771 . 1 1 96 96 GLU CB C 13 29.074 0.136 . . . . . . 96 E CB . 15485 1 772 . 1 1 96 96 GLU CG C 13 34.460 0.125 . . . . . . 96 E CG . 15485 1 773 . 1 1 96 96 GLU N N 15 118.907 0.022 . . . . . . 96 E N . 15485 1 774 . 1 1 97 97 VAL H H 1 11.072 0.003 . . . . . . 97 V HN . 15485 1 775 . 1 1 97 97 VAL HA H 1 4.622 0.004 . . . . . . 97 V HA . 15485 1 776 . 1 1 97 97 VAL HB H 1 2.230 0.006 . . . . . . 97 V HB . 15485 1 777 . 1 1 97 97 VAL HG11 H 1 0.848 0.004 . . . . . . 97 V QG1 . 15485 1 778 . 1 1 97 97 VAL HG12 H 1 0.848 0.004 . . . . . . 97 V QG1 . 15485 1 779 . 1 1 97 97 VAL HG13 H 1 0.848 0.004 . . . . . . 97 V QG1 . 15485 1 780 . 1 1 97 97 VAL HG21 H 1 0.989 0.014 . . . . . . 97 V QG2 . 15485 1 781 . 1 1 97 97 VAL HG22 H 1 0.989 0.014 . . . . . . 97 V QG2 . 15485 1 782 . 1 1 97 97 VAL HG23 H 1 0.989 0.014 . . . . . . 97 V QG2 . 15485 1 783 . 1 1 97 97 VAL CA C 13 59.831 0.102 . . . . . . 97 V CA . 15485 1 784 . 1 1 97 97 VAL CB C 13 31.604 0.129 . . . . . . 97 V CB . 15485 1 785 . 1 1 97 97 VAL CG1 C 13 22.214 0.085 . . . . . . 97 V CG1 . 15485 1 786 . 1 1 97 97 VAL CG2 C 13 18.677 0.111 . . . . . . 97 V CG2 . 15485 1 787 . 1 1 97 97 VAL N N 15 124.608 0.023 . . . . . . 97 V N . 15485 1 788 . 1 1 98 98 VAL H H 1 8.142 0.006 . . . . . . 98 V HN . 15485 1 789 . 1 1 98 98 VAL HB H 1 2.387 0.006 . . . . . . 98 V HB . 15485 1 790 . 1 1 98 98 VAL HG11 H 1 1.004 0.006 . . . . . . 98 V QG1 . 15485 1 791 . 1 1 98 98 VAL HG12 H 1 1.004 0.006 . . . . . . 98 V QG1 . 15485 1 792 . 1 1 98 98 VAL HG13 H 1 1.004 0.006 . . . . . . 98 V QG1 . 15485 1 793 . 1 1 98 98 VAL HG21 H 1 0.885 0.016 . . . . . . 98 V QG2 . 15485 1 794 . 1 1 98 98 VAL HG22 H 1 0.885 0.016 . . . . . . 98 V QG2 . 15485 1 795 . 1 1 98 98 VAL HG23 H 1 0.885 0.016 . . . . . . 98 V QG2 . 15485 1 796 . 1 1 98 98 VAL CB C 13 34.405 0.070 . . . . . . 98 V CB . 15485 1 797 . 1 1 98 98 VAL CG1 C 13 17.202 0.051 . . . . . . 98 V CG1 . 15485 1 798 . 1 1 98 98 VAL CG2 C 13 19.439 0.117 . . . . . . 98 V CG2 . 15485 1 799 . 1 1 98 98 VAL N N 15 110.413 0.029 . . . . . . 98 V N . 15485 1 800 . 1 1 99 99 TYR H H 1 8.172 0.011 . . . . . . 99 Y HN . 15485 1 801 . 1 1 99 99 TYR HA H 1 5.163 0.004 . . . . . . 99 Y HA . 15485 1 802 . 1 1 99 99 TYR HB2 H 1 2.693 0.005 . . . . . . 99 Y HB2 . 15485 1 803 . 1 1 99 99 TYR HB3 H 1 3.479 0.008 . . . . . . 99 Y HB3 . 15485 1 804 . 1 1 99 99 TYR HD1 H 1 7.087 0.004 . . . . . . 99 Y QD . 15485 1 805 . 1 1 99 99 TYR HD2 H 1 7.087 0.004 . . . . . . 99 Y QD . 15485 1 806 . 1 1 99 99 TYR HE1 H 1 6.573 0.001 . . . . . . 99 Y QE . 15485 1 807 . 1 1 99 99 TYR HE2 H 1 6.573 0.001 . . . . . . 99 Y QE . 15485 1 808 . 1 1 99 99 TYR CA C 13 58.228 0.161 . . . . . . 99 Y CA . 15485 1 809 . 1 1 99 99 TYR CB C 13 37.171 0.157 . . . . . . 99 Y CB . 15485 1 810 . 1 1 99 99 TYR CD1 C 13 128.962 0.000 . . . . . . 99 Y CD1 . 15485 1 811 . 1 1 99 99 TYR CE1 C 13 113.651 0.000 . . . . . . 99 Y CE1 . 15485 1 812 . 1 1 99 99 TYR N N 15 113.904 0.010 . . . . . . 99 Y N . 15485 1 813 . 1 1 100 100 SER H H 1 8.950 0.007 . . . . . . 100 S HN . 15485 1 814 . 1 1 100 100 SER HA H 1 4.532 0.008 . . . . . . 100 S HA . 15485 1 815 . 1 1 100 100 SER HB2 H 1 3.731 0.005 . . . . . . 100 S HB2 . 15485 1 816 . 1 1 100 100 SER HB3 H 1 3.998 0.005 . . . . . . 100 S HB3 . 15485 1 817 . 1 1 100 100 SER CA C 13 55.924 0.058 . . . . . . 100 S CA . 15485 1 818 . 1 1 100 100 SER CB C 13 63.349 0.196 . . . . . . 100 S CB . 15485 1 819 . 1 1 100 100 SER N N 15 109.703 0.005 . . . . . . 100 S N . 15485 1 820 . 1 1 102 102 LEU H H 1 8.359 0.000 . . . . . . 102 L HN . 15485 1 821 . 1 1 102 102 LEU N N 15 118.924 0.000 . . . . . . 102 L N . 15485 1 822 . 1 1 104 104 ALA H H 1 8.253 0.000 . . . . . . 104 A HN . 15485 1 823 . 1 1 104 104 ALA N N 15 118.339 0.000 . . . . . . 104 A N . 15485 1 stop_ save_