data_17206 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17206 _Entry.Title ; villin head piece domain of human ABLIM2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-24 _Entry.Accession_date 2010-09-24 _Entry.Last_release_date 2010-10-22 _Entry.Original_release_date 2010-10-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Shaun Bruton . . . 17206 2 Mark Pfuhl . . . 17206 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17206 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 331 17206 '15N chemical shifts' 68 17206 '1H chemical shifts' 529 17206 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 . . 2010-10-22 2010-09-24 original author . 17206 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17206 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR study of the actin binding domain of ABLIM2' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Shaun Bruton . . . 17206 1 2 Mark Pfuhl . . . 17206 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'actin binding' 17206 1 'Villin head piece domain' 17206 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17206 _Assembly.ID 1 _Assembly.Name 'VHD monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8212 _Assembly.Enzyme_commission_number N.A. _Assembly.Details . _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 'VHD in monomer' 1 $VHD A . yes native no no . . . 17206 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VHD _Entity.Sf_category entity _Entity.Sf_framecode VHD _Entity.Entry_ID 17206 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VHD _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 ; QYKIYPYDSLIVTNRIRVKL PKDVDRTRLERHLSPEEFQE VFGMSIEEFDRLALWKRNDL KKKALLF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Villin Head Piece Domain' _Entity.Mutation N.A. _Entity.EC_number N.A. _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8212.633 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2L3X . "Villin Head Piece Domain Of Human Ablim2" . . . . . 100.00 67 100.00 100.00 1.20e-39 . . . . 17206 1 2 no DBJ BAB47437 . "KIAA1808 protein [Homo sapiens]" . . . . . 100.00 539 100.00 100.00 4.40e-39 . . . . 17206 1 3 no DBJ BAC04414 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 531 100.00 100.00 2.12e-39 . . . . 17206 1 4 no DBJ BAC04427 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 346 98.51 100.00 3.03e-36 . . . . 17206 1 5 no DBJ BAC32651 . "unnamed protein product [Mus musculus]" . . . . . 100.00 612 98.51 100.00 9.74e-39 . . . . 17206 1 6 no DBJ BAC32905 . "unnamed protein product [Mus musculus]" . . . . . 100.00 617 100.00 100.00 3.03e-39 . . . . 17206 1 7 no EMBL CAD38885 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 184 100.00 100.00 3.49e-39 . . . . 17206 1 8 no EMBL CAG28314 . "actin binding LIM protein family, member 2 [Rattus norvegicus]" . . . . . 100.00 612 98.51 100.00 9.74e-39 . . . . 17206 1 9 no EMBL CAG28315 . "actin binding LIM protein family, member 2 [Rattus norvegicus]" . . . . . 100.00 573 100.00 100.00 2.51e-39 . . . . 17206 1 10 no EMBL CAG38375 . "actin binding LIM protein family member 2 [Homo sapiens]" . . . . . 100.00 572 100.00 100.00 2.50e-39 . . . . 17206 1 11 no EMBL CAG38376 . "actin binding LIM protein family member 2 [Homo sapiens]" . . . . . 100.00 611 98.51 100.00 9.69e-39 . . . . 17206 1 12 no GB AAI22568 . "ABLIM2 protein [Homo sapiens]" . . . . . 100.00 521 100.00 100.00 2.01e-39 . . . . 17206 1 13 no GB AAI41126 . "Ablim2 protein [Mus musculus]" . . . . . 100.00 606 100.00 100.00 2.86e-39 . . . . 17206 1 14 no GB AAI56705 . "Actin-binding LIM protein 2 [synthetic construct]" . . . . . 100.00 612 98.51 100.00 9.74e-39 . . . . 17206 1 15 no GB AAP23233 . "actin-binding LIM protein 2 [Mus musculus]" . . . . . 100.00 606 100.00 100.00 2.86e-39 . . . . 17206 1 16 no GB ABD83328 . "actin-binding LIM protein 2 [Mus musculus]" . . . . . 100.00 664 98.51 100.00 1.43e-38 . . . . 17206 1 17 no REF NP_001001514 . "actin-binding LIM protein 2 isoform b [Rattus norvegicus]" . . . . . 100.00 573 100.00 100.00 2.51e-39 . . . . 17206 1 18 no REF NP_001123555 . "actin-binding LIM protein 2 isoform 1 [Homo sapiens]" . . . . . 100.00 645 98.51 100.00 1.22e-38 . . . . 17206 1 19 no REF NP_001123556 . "actin-binding LIM protein 2 isoform 2 [Homo sapiens]" . . . . . 100.00 611 98.51 100.00 9.69e-39 . . . . 17206 1 20 no REF NP_001123557 . "actin-binding LIM protein 2 isoform 3 [Homo sapiens]" . . . . . 100.00 572 100.00 100.00 2.50e-39 . . . . 17206 1 21 no REF NP_001123558 . "actin-binding LIM protein 2 isoform 4 [Homo sapiens]" . . . . . 100.00 559 98.51 100.00 7.79e-39 . . . . 17206 1 22 no SP Q6H8Q1 . "RecName: Full=Actin-binding LIM protein 2; Short=abLIM-2; AltName: Full=Actin-binding LIM protein family member 2" . . . . . 100.00 611 98.51 100.00 9.69e-39 . . . . 17206 1 23 no SP Q6KC51 . "RecName: Full=Actin-binding LIM protein 2; Short=abLIM-2; AltName: Full=Actin-binding LIM protein family member 2" . . . . . 100.00 612 98.51 100.00 9.74e-39 . . . . 17206 1 24 no SP Q8BL65 . "RecName: Full=Actin-binding LIM protein 2; Short=abLIM-2; AltName: Full=Actin-binding LIM protein family member 2" . . . . . 100.00 612 98.51 100.00 9.74e-39 . . . . 17206 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'actin binding' 17206 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 . GLN . 17206 1 2 . TYR . 17206 1 3 . LYS . 17206 1 4 . ILE . 17206 1 5 . TYR . 17206 1 6 . PRO . 17206 1 7 . TYR . 17206 1 8 . ASP . 17206 1 9 . SER . 17206 1 10 . LEU . 17206 1 11 . ILE . 17206 1 12 . VAL . 17206 1 13 . THR . 17206 1 14 . ASN . 17206 1 15 . ARG . 17206 1 16 . ILE . 17206 1 17 . ARG . 17206 1 18 . VAL . 17206 1 19 . LYS . 17206 1 20 . LEU . 17206 1 21 . PRO . 17206 1 22 . LYS . 17206 1 23 . ASP . 17206 1 24 . VAL . 17206 1 25 . ASP . 17206 1 26 . ARG . 17206 1 27 . THR . 17206 1 28 . ARG . 17206 1 29 . LEU . 17206 1 30 . GLU . 17206 1 31 . ARG . 17206 1 32 . HIS . 17206 1 33 . LEU . 17206 1 34 . SER . 17206 1 35 . PRO . 17206 1 36 . GLU . 17206 1 37 . GLU . 17206 1 38 . PHE . 17206 1 39 . GLN . 17206 1 40 . GLU . 17206 1 41 . VAL . 17206 1 42 . PHE . 17206 1 43 . GLY . 17206 1 44 . MET . 17206 1 45 . SER . 17206 1 46 . ILE . 17206 1 47 . GLU . 17206 1 48 . GLU . 17206 1 49 . PHE . 17206 1 50 . ASP . 17206 1 51 . ARG . 17206 1 52 . LEU . 17206 1 53 . ALA . 17206 1 54 . LEU . 17206 1 55 . TRP . 17206 1 56 . LYS . 17206 1 57 . ARG . 17206 1 58 . ASN . 17206 1 59 . ASP . 17206 1 60 . LEU . 17206 1 61 . LYS . 17206 1 62 . LYS . 17206 1 63 . LYS . 17206 1 64 . ALA . 17206 1 65 . LEU . 17206 1 66 . LEU . 17206 1 67 . PHE . 17206 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 . GLN 1 1 17206 1 . TYR 2 2 17206 1 . LYS 3 3 17206 1 . ILE 4 4 17206 1 . TYR 5 5 17206 1 . PRO 6 6 17206 1 . TYR 7 7 17206 1 . ASP 8 8 17206 1 . SER 9 9 17206 1 . LEU 10 10 17206 1 . ILE 11 11 17206 1 . VAL 12 12 17206 1 . THR 13 13 17206 1 . ASN 14 14 17206 1 . ARG 15 15 17206 1 . ILE 16 16 17206 1 . ARG 17 17 17206 1 . VAL 18 18 17206 1 . LYS 19 19 17206 1 . LEU 20 20 17206 1 . PRO 21 21 17206 1 . LYS 22 22 17206 1 . ASP 23 23 17206 1 . VAL 24 24 17206 1 . ASP 25 25 17206 1 . ARG 26 26 17206 1 . THR 27 27 17206 1 . ARG 28 28 17206 1 . LEU 29 29 17206 1 . GLU 30 30 17206 1 . ARG 31 31 17206 1 . HIS 32 32 17206 1 . LEU 33 33 17206 1 . SER 34 34 17206 1 . PRO 35 35 17206 1 . GLU 36 36 17206 1 . GLU 37 37 17206 1 . PHE 38 38 17206 1 . GLN 39 39 17206 1 . GLU 40 40 17206 1 . VAL 41 41 17206 1 . PHE 42 42 17206 1 . GLY 43 43 17206 1 . MET 44 44 17206 1 . SER 45 45 17206 1 . ILE 46 46 17206 1 . GLU 47 47 17206 1 . GLU 48 48 17206 1 . PHE 49 49 17206 1 . ASP 50 50 17206 1 . ARG 51 51 17206 1 . LEU 52 52 17206 1 . ALA 53 53 17206 1 . LEU 54 54 17206 1 . TRP 55 55 17206 1 . LYS 56 56 17206 1 . ARG 57 57 17206 1 . ASN 58 58 17206 1 . ASP 59 59 17206 1 . LEU 60 60 17206 1 . LYS 61 61 17206 1 . LYS 62 62 17206 1 . LYS 63 63 17206 1 . ALA 64 64 17206 1 . LEU 65 65 17206 1 . LEU 66 66 17206 1 . PHE 67 67 17206 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 17206 _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 $VHD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17206 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 17206 _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 $VHD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 'BL21 STAR (Invitrogen)' . . . . . . . . . . . . . . pLEICS-07 . . . . . . 17206 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17206 _Sample.ID 1 _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 VHD 'natural abundance' . . 1 $VHD . . 0.7 . . mM 0.02 . . . 17206 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 17206 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.1 . . . 17206 1 4 DTT 'natural abundance' . . . . . . 2 . . mM 0.1 . . . 17206 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.0005 . . . 17206 1 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17206 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17206 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% H2O/5% 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 VHD '[U-99% 15N]' . . 1 $VHD . . 0.7 . . mM 0.02 . . . 17206 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 17206 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.1 . . . 17206 2 4 DTT 'natural abundance' . . . . . . 2 . . mM 0.1 . . . 17206 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.0005 . . . 17206 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17206 2 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17206 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17206 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '95% H2O/5% 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 VHD '[U-99% 13C; U-99% 15N]' . . 1 $VHD . . 0.7 . . mM 0.02 . . . 17206 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 17206 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.1 . . . 17206 3 4 DTT 'natural abundance' . . . . . . 2 . . mM 0.1 . . . 17206 3 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.0005 . . . 17206 3 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17206 3 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17206 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17206 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 4 _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 VHD '[U-99% 13C; U-99% 15N]' . . 1 $VHD . . 0.7 . . mM 0.02 . . . 17206 4 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 17206 4 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.1 . . . 17206 4 4 DTT 'natural abundance' . . . . . . 2 . . mM 0.1 . . . 17206 4 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.0005 . . . 17206 4 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17206 4 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 17206 _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' 90 . mM 17206 1 pH 7.2 0.05 pH 17206 1 pressure 1 . atm 17206 1 temperature 298 0.1 K 17206 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17206 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17206 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17206 1 processing 17206 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 17206 _Software.ID 2 _Software.Name CCPN_Analysis _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'CCPN (Laue et al.)' 'University of Cambridge' http://www.ccpn.ac.uk/ 17206 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17206 2 'peak picking' 17206 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17206 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17206 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17206 3 'structure solution' 17206 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 17206 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '3 channels, cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17206 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details '3 channels, cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17206 _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 Avance . 600 '3 channels, cryoprobe' . . 17206 1 2 spectrometer_2 Bruker Avance . 800 '3 channels, cryoprobe' . . 17206 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 17206 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17206 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17206 1 3 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17206 1 4 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17206 1 5 '3D HNCACO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17206 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17206 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17206 1 8 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17206 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17206 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17206 1 11 '2D 13C CT-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17206 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Ref1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Ref1 _Chem_shift_reference.Entry_ID 17206 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17206 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17206 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17206 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_ShiftList1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ShiftList1 _Assigned_chem_shift_list.Entry_ID 17206 _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 $Ref1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 'reprodicibility between different spectra' _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' . . . 17206 1 11 '2D 13C CT-HSQC' . . . 17206 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 $CCPN_Analysis . . 17206 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN HA H 1 4.202 0.004 . 1 . . . . 1 Q HA . 17206 1 2 . 1 1 1 1 GLN HB2 H 1 1.815 0.000 . 2 . . . . 1 Q HB2 . 17206 1 3 . 1 1 1 1 GLN HB3 H 1 1.811 0.005 . 2 . . . . 1 Q HB3 . 17206 1 4 . 1 1 1 1 GLN HE21 H 1 7.391 0.001 . 2 . . . . 1 Q HE21 . 17206 1 5 . 1 1 1 1 GLN HE22 H 1 6.754 0.001 . 2 . . . . 1 Q HE22 . 17206 1 6 . 1 1 1 1 GLN HG2 H 1 2.047 0.002 . 2 . . . . 1 Q HG2 . 17206 1 7 . 1 1 1 1 GLN HG3 H 1 2.142 0.003 . 2 . . . . 1 Q HG3 . 17206 1 8 . 1 1 1 1 GLN C C 13 175.063 0.000 . 1 . . . . 1 Q C . 17206 1 9 . 1 1 1 1 GLN CA C 13 55.362 0.008 . 1 . . . . 1 Q CA . 17206 1 10 . 1 1 1 1 GLN CB C 13 29.607 0.000 . 1 . . . . 1 Q CB . 17206 1 11 . 1 1 1 1 GLN CG C 13 33.518 0.000 . 1 . . . . 1 Q CG . 17206 1 12 . 1 1 1 1 GLN N N 15 112.453 0.026 . 1 . . . . 1 Q N . 17206 1 13 . 1 1 1 1 GLN NE2 N 15 112.466 0.000 . 1 . . . . 1 Q NE2 . 17206 1 14 . 1 1 2 2 TYR H H 1 8.131 0.003 . 1 . . . . 2 Y H . 17206 1 15 . 1 1 2 2 TYR HA H 1 4.397 0.003 . 1 . . . . 2 Y HA . 17206 1 16 . 1 1 2 2 TYR HB2 H 1 2.504 0.005 . 2 . . . . 2 Y HB2 . 17206 1 17 . 1 1 2 2 TYR HB3 H 1 2.131 0.004 . 2 . . . . 2 Y HB3 . 17206 1 18 . 1 1 2 2 TYR HD1 H 1 6.779 0.004 . 3 . . . . 2 Y QD . 17206 1 19 . 1 1 2 2 TYR HD2 H 1 6.779 0.004 . 3 . . . . 2 Y QD . 17206 1 20 . 1 1 2 2 TYR HE1 H 1 6.687 0.003 . 3 . . . . 2 Y QE . 17206 1 21 . 1 1 2 2 TYR HE2 H 1 6.687 0.003 . 3 . . . . 2 Y QE . 17206 1 22 . 1 1 2 2 TYR C C 13 175.542 0.000 . 1 . . . . 2 Y C . 17206 1 23 . 1 1 2 2 TYR CA C 13 57.026 0.013 . 1 . . . . 2 Y CA . 17206 1 24 . 1 1 2 2 TYR CB C 13 38.872 0.082 . 1 . . . . 2 Y CB . 17206 1 25 . 1 1 2 2 TYR CD1 C 13 133.915 0.038 . 3 . . . . 2 Y CD1 . 17206 1 26 . 1 1 2 2 TYR CD2 C 13 133.915 0.038 . 3 . . . . 2 Y CD2 . 17206 1 27 . 1 1 2 2 TYR CE1 C 13 118.263 0.071 . 3 . . . . 2 Y CE1 . 17206 1 28 . 1 1 2 2 TYR CE2 C 13 118.263 0.071 . 3 . . . . 2 Y CE2 . 17206 1 29 . 1 1 2 2 TYR N N 15 121.733 0.021 . 1 . . . . 2 Y N . 17206 1 30 . 1 1 3 3 LYS H H 1 8.916 0.003 . 1 . . . . 3 K H . 17206 1 31 . 1 1 3 3 LYS HA H 1 4.063 0.004 . 1 . . . . 3 K HA . 17206 1 32 . 1 1 3 3 LYS HB2 H 1 1.749 0.006 . 2 . . . . 3 K HB2 . 17206 1 33 . 1 1 3 3 LYS HB3 H 1 1.660 0.004 . 2 . . . . 3 K HB3 . 17206 1 34 . 1 1 3 3 LYS HD2 H 1 1.639 0.004 . 2 . . . . 3 K HD2 . 17206 1 35 . 1 1 3 3 LYS HD3 H 1 1.638 0.003 . 2 . . . . 3 K HD3 . 17206 1 36 . 1 1 3 3 LYS HE2 H 1 2.820 0.006 . 2 . . . . 3 K HE2 . 17206 1 37 . 1 1 3 3 LYS HE3 H 1 2.814 0.000 . 2 . . . . 3 K HE3 . 17206 1 38 . 1 1 3 3 LYS HG2 H 1 1.318 0.005 . 2 . . . . 3 K HG2 . 17206 1 39 . 1 1 3 3 LYS HG3 H 1 1.129 0.003 . 2 . . . . 3 K HG3 . 17206 1 40 . 1 1 3 3 LYS C C 13 175.840 0.000 . 1 . . . . 3 K C . 17206 1 41 . 1 1 3 3 LYS CA C 13 56.611 0.012 . 1 . . . . 3 K CA . 17206 1 42 . 1 1 3 3 LYS CB C 13 32.873 0.000 . 1 . . . . 3 K CB . 17206 1 43 . 1 1 3 3 LYS CD C 13 28.816 0.019 . 1 . . . . 3 K CD . 17206 1 44 . 1 1 3 3 LYS CE C 13 41.963 0.001 . 1 . . . . 3 K CE . 17206 1 45 . 1 1 3 3 LYS CG C 13 25.100 0.019 . 1 . . . . 3 K CG . 17206 1 46 . 1 1 3 3 LYS N N 15 125.174 0.033 . 1 . . . . 3 K N . 17206 1 47 . 1 1 4 4 ILE H H 1 7.973 0.002 . 1 . . . . 4 I H . 17206 1 48 . 1 1 4 4 ILE HA H 1 4.715 0.003 . 1 . . . . 4 I HA . 17206 1 49 . 1 1 4 4 ILE HB H 1 1.628 0.005 . 1 . . . . 4 I HB . 17206 1 50 . 1 1 4 4 ILE HD11 H 1 0.712 0.004 . 2 . . . . 4 I QD1 . 17206 1 51 . 1 1 4 4 ILE HD12 H 1 0.712 0.004 . 2 . . . . 4 I QD1 . 17206 1 52 . 1 1 4 4 ILE HD13 H 1 0.712 0.004 . 2 . . . . 4 I QD1 . 17206 1 53 . 1 1 4 4 ILE HG12 H 1 1.500 0.006 . 2 . . . . 4 I HG12 . 17206 1 54 . 1 1 4 4 ILE HG13 H 1 1.185 0.009 . 2 . . . . 4 I HG13 . 17206 1 55 . 1 1 4 4 ILE HG21 H 1 0.837 0.001 . 2 . . . . 4 I QG2 . 17206 1 56 . 1 1 4 4 ILE HG22 H 1 0.837 0.001 . 2 . . . . 4 I QG2 . 17206 1 57 . 1 1 4 4 ILE HG23 H 1 0.837 0.001 . 2 . . . . 4 I QG2 . 17206 1 58 . 1 1 4 4 ILE C C 13 176.582 0.000 . 1 . . . . 4 I C . 17206 1 59 . 1 1 4 4 ILE CA C 13 59.509 0.009 . 1 . . . . 4 I CA . 17206 1 60 . 1 1 4 4 ILE CB C 13 37.474 0.033 . 1 . . . . 4 I CB . 17206 1 61 . 1 1 4 4 ILE CD1 C 13 11.547 0.009 . 1 . . . . 4 I CD1 . 17206 1 62 . 1 1 4 4 ILE CG1 C 13 27.919 0.048 . 1 . . . . 4 I CG1 . 17206 1 63 . 1 1 4 4 ILE CG2 C 13 17.860 0.000 . 1 . . . . 4 I CG2 . 17206 1 64 . 1 1 4 4 ILE N N 15 124.961 0.018 . 1 . . . . 4 I N . 17206 1 65 . 1 1 5 5 TYR H H 1 9.115 0.004 . 1 . . . . 5 Y H . 17206 1 66 . 1 1 5 5 TYR HA H 1 4.908 0.006 . 1 . . . . 5 Y HA . 17206 1 67 . 1 1 5 5 TYR HB2 H 1 2.876 0.026 . 2 . . . . 5 Y HB2 . 17206 1 68 . 1 1 5 5 TYR HB3 H 1 2.313 0.003 . 2 . . . . 5 Y HB3 . 17206 1 69 . 1 1 5 5 TYR HD1 H 1 6.966 0.003 . 3 . . . . 5 Y QD . 17206 1 70 . 1 1 5 5 TYR HD2 H 1 6.966 0.003 . 3 . . . . 5 Y QD . 17206 1 71 . 1 1 5 5 TYR HE1 H 1 6.545 0.003 . 3 . . . . 5 Y QE . 17206 1 72 . 1 1 5 5 TYR HE2 H 1 6.545 0.003 . 3 . . . . 5 Y QE . 17206 1 73 . 1 1 5 5 TYR CA C 13 55.621 0.047 . 1 . . . . 5 Y CA . 17206 1 74 . 1 1 5 5 TYR CB C 13 41.802 0.000 . 1 . . . . 5 Y CB . 17206 1 75 . 1 1 5 5 TYR CD1 C 13 133.534 0.027 . 3 . . . . 5 Y CD1 . 17206 1 76 . 1 1 5 5 TYR CD2 C 13 133.534 0.027 . 3 . . . . 5 Y CD2 . 17206 1 77 . 1 1 5 5 TYR CE1 C 13 118.673 0.022 . 3 . . . . 5 Y CE1 . 17206 1 78 . 1 1 5 5 TYR CE2 C 13 118.673 0.022 . 3 . . . . 5 Y CE2 . 17206 1 79 . 1 1 5 5 TYR N N 15 126.648 0.022 . 1 . . . . 5 Y N . 17206 1 80 . 1 1 6 6 PRO HA H 1 4.658 0.004 . 1 . . . . 6 P HA . 17206 1 81 . 1 1 6 6 PRO HB2 H 1 2.565 0.006 . 2 . . . . 6 P HB2 . 17206 1 82 . 1 1 6 6 PRO HB3 H 1 2.029 0.005 . 2 . . . . 6 P HB3 . 17206 1 83 . 1 1 6 6 PRO HD2 H 1 3.993 0.009 . 2 . . . . 6 P HD2 . 17206 1 84 . 1 1 6 6 PRO HD3 H 1 3.766 0.005 . 2 . . . . 6 P HD3 . 17206 1 85 . 1 1 6 6 PRO HG2 H 1 2.170 0.000 . 2 . . . . 6 P HG2 . 17206 1 86 . 1 1 6 6 PRO HG3 H 1 2.097 0.000 . 2 . . . . 6 P HG3 . 17206 1 87 . 1 1 6 6 PRO C C 13 178.042 0.000 . 1 . . . . 6 P C . 17206 1 88 . 1 1 6 6 PRO CA C 13 62.193 0.016 . 1 . . . . 6 P CA . 17206 1 89 . 1 1 6 6 PRO CB C 13 32.385 0.021 . 1 . . . . 6 P CB . 17206 1 90 . 1 1 6 6 PRO CD C 13 50.753 0.013 . 1 . . . . 6 P CD . 17206 1 91 . 1 1 6 6 PRO CG C 13 27.865 0.000 . 1 . . . . 6 P CG . 17206 1 92 . 1 1 7 7 TYR H H 1 10.315 0.002 . 1 . . . . 7 Y H . 17206 1 93 . 1 1 7 7 TYR HA H 1 4.048 0.007 . 1 . . . . 7 Y HA . 17206 1 94 . 1 1 7 7 TYR HB2 H 1 3.089 0.010 . 2 . . . . 7 Y HB2 . 17206 1 95 . 1 1 7 7 TYR HB3 H 1 2.809 0.004 . 2 . . . . 7 Y HB3 . 17206 1 96 . 1 1 7 7 TYR HD1 H 1 6.931 0.003 . 3 . . . . 7 Y QD . 17206 1 97 . 1 1 7 7 TYR HD2 H 1 6.931 0.003 . 3 . . . . 7 Y QD . 17206 1 98 . 1 1 7 7 TYR HE1 H 1 6.599 0.002 . 3 . . . . 7 Y QE . 17206 1 99 . 1 1 7 7 TYR HE2 H 1 6.599 0.002 . 3 . . . . 7 Y QE . 17206 1 100 . 1 1 7 7 TYR C C 13 176.702 0.000 . 1 . . . . 7 Y C . 17206 1 101 . 1 1 7 7 TYR CA C 13 61.047 0.006 . 1 . . . . 7 Y CA . 17206 1 102 . 1 1 7 7 TYR CB C 13 37.809 0.025 . 1 . . . . 7 Y CB . 17206 1 103 . 1 1 7 7 TYR CD1 C 13 133.019 0.034 . 3 . . . . 7 Y CD1 . 17206 1 104 . 1 1 7 7 TYR CD2 C 13 133.019 0.034 . 3 . . . . 7 Y CD2 . 17206 1 105 . 1 1 7 7 TYR CE1 C 13 118.310 0.032 . 3 . . . . 7 Y CE1 . 17206 1 106 . 1 1 7 7 TYR CE2 C 13 118.310 0.032 . 3 . . . . 7 Y CE2 . 17206 1 107 . 1 1 7 7 TYR N N 15 128.942 0.021 . 1 . . . . 7 Y N . 17206 1 108 . 1 1 8 8 ASP H H 1 8.641 0.002 . 1 . . . . 8 D H . 17206 1 109 . 1 1 8 8 ASP HA H 1 3.899 0.003 . 1 . . . . 8 D HA . 17206 1 110 . 1 1 8 8 ASP HB2 H 1 2.539 0.003 . 2 . . . . 8 D HB2 . 17206 1 111 . 1 1 8 8 ASP HB3 H 1 2.445 0.020 . 2 . . . . 8 D HB3 . 17206 1 112 . 1 1 8 8 ASP C C 13 177.274 0.000 . 1 . . . . 8 D C . 17206 1 113 . 1 1 8 8 ASP CA C 13 56.669 0.044 . 1 . . . . 8 D CA . 17206 1 114 . 1 1 8 8 ASP CB C 13 41.098 0.037 . 1 . . . . 8 D CB . 17206 1 115 . 1 1 8 8 ASP N N 15 113.980 0.019 . 1 . . . . 8 D N . 17206 1 116 . 1 1 9 9 SER H H 1 7.794 0.003 . 1 . . . . 9 S H . 17206 1 117 . 1 1 9 9 SER HA H 1 4.335 0.004 . 1 . . . . 9 S HA . 17206 1 118 . 1 1 9 9 SER HB2 H 1 3.934 0.005 . 2 . . . . 9 S HB2 . 17206 1 119 . 1 1 9 9 SER HB3 H 1 3.814 0.005 . 2 . . . . 9 S HB3 . 17206 1 120 . 1 1 9 9 SER C C 13 173.823 0.000 . 1 . . . . 9 S C . 17206 1 121 . 1 1 9 9 SER CA C 13 59.796 0.012 . 1 . . . . 9 S CA . 17206 1 122 . 1 1 9 9 SER CB C 13 64.042 0.010 . 1 . . . . 9 S CB . 17206 1 123 . 1 1 9 9 SER N N 15 112.271 0.020 . 1 . . . . 9 S N . 17206 1 124 . 1 1 10 10 LEU H H 1 7.508 0.003 . 1 . . . . 10 L H . 17206 1 125 . 1 1 10 10 LEU HA H 1 4.077 0.006 . 1 . . . . 10 L HA . 17206 1 126 . 1 1 10 10 LEU HB2 H 1 1.642 0.012 . 2 . . . . 10 L HB2 . 17206 1 127 . 1 1 10 10 LEU HB3 H 1 1.385 0.007 . 2 . . . . 10 L HB3 . 17206 1 128 . 1 1 10 10 LEU HD11 H 1 0.900 0.008 . 2 . . . . 10 L QD1 . 17206 1 129 . 1 1 10 10 LEU HD12 H 1 0.900 0.008 . 2 . . . . 10 L QD1 . 17206 1 130 . 1 1 10 10 LEU HD13 H 1 0.900 0.008 . 2 . . . . 10 L QD1 . 17206 1 131 . 1 1 10 10 LEU HD21 H 1 0.457 0.006 . 2 . . . . 10 L QD2 . 17206 1 132 . 1 1 10 10 LEU HD22 H 1 0.457 0.006 . 2 . . . . 10 L QD2 . 17206 1 133 . 1 1 10 10 LEU HD23 H 1 0.457 0.006 . 2 . . . . 10 L QD2 . 17206 1 134 . 1 1 10 10 LEU HG H 1 1.602 0.003 . 1 . . . . 10 L HG . 17206 1 135 . 1 1 10 10 LEU C C 13 175.443 0.000 . 1 . . . . 10 L C . 17206 1 136 . 1 1 10 10 LEU CA C 13 54.603 0.032 . 1 . . . . 10 L CA . 17206 1 137 . 1 1 10 10 LEU CB C 13 44.090 0.034 . 1 . . . . 10 L CB . 17206 1 138 . 1 1 10 10 LEU CD1 C 13 26.623 0.054 . 2 . . . . 10 L CD1 . 17206 1 139 . 1 1 10 10 LEU CD2 C 13 22.112 0.037 . 2 . . . . 10 L CD2 . 17206 1 140 . 1 1 10 10 LEU CG C 13 25.578 0.008 . 1 . . . . 10 L CG . 17206 1 141 . 1 1 10 10 LEU N N 15 120.512 0.030 . 1 . . . . 10 L N . 17206 1 142 . 1 1 11 11 ILE H H 1 6.487 0.004 . 1 . . . . 11 I H . 17206 1 143 . 1 1 11 11 ILE HA H 1 3.908 0.002 . 1 . . . . 11 I HA . 17206 1 144 . 1 1 11 11 ILE HB H 1 1.508 0.003 . 1 . . . . 11 I HB . 17206 1 145 . 1 1 11 11 ILE HD11 H 1 0.521 0.003 . 2 . . . . 11 I QD1 . 17206 1 146 . 1 1 11 11 ILE HD12 H 1 0.521 0.003 . 2 . . . . 11 I QD1 . 17206 1 147 . 1 1 11 11 ILE HD13 H 1 0.521 0.003 . 2 . . . . 11 I QD1 . 17206 1 148 . 1 1 11 11 ILE HG12 H 1 1.151 0.004 . 2 . . . . 11 I HG12 . 17206 1 149 . 1 1 11 11 ILE HG13 H 1 0.813 0.000 . 2 . . . . 11 I HG13 . 17206 1 150 . 1 1 11 11 ILE HG21 H 1 0.558 0.005 . 2 . . . . 11 I QG2 . 17206 1 151 . 1 1 11 11 ILE HG22 H 1 0.558 0.005 . 2 . . . . 11 I QG2 . 17206 1 152 . 1 1 11 11 ILE HG23 H 1 0.558 0.005 . 2 . . . . 11 I QG2 . 17206 1 153 . 1 1 11 11 ILE C C 13 178.512 0.000 . 1 . . . . 11 I C . 17206 1 154 . 1 1 11 11 ILE CA C 13 62.479 0.024 . 1 . . . . 11 I CA . 17206 1 155 . 1 1 11 11 ILE CB C 13 39.600 0.040 . 1 . . . . 11 I CB . 17206 1 156 . 1 1 11 11 ILE CD1 C 13 13.479 0.020 . 1 . . . . 11 I CD1 . 17206 1 157 . 1 1 11 11 ILE CG1 C 13 26.341 0.000 . 1 . . . . 11 I CG1 . 17206 1 158 . 1 1 11 11 ILE CG2 C 13 18.073 0.020 . 1 . . . . 11 I CG2 . 17206 1 159 . 1 1 11 11 ILE N N 15 112.881 0.010 . 1 . . . . 11 I N . 17206 1 160 . 1 1 12 12 VAL H H 1 8.412 0.005 . 1 . . . . 12 V H . 17206 1 161 . 1 1 12 12 VAL HA H 1 3.947 0.007 . 1 . . . . 12 V HA . 17206 1 162 . 1 1 12 12 VAL HB H 1 1.922 0.002 . 1 . . . . 12 V HB . 17206 1 163 . 1 1 12 12 VAL HG11 H 1 0.810 0.002 . 2 . . . . 12 V QG1 . 17206 1 164 . 1 1 12 12 VAL HG12 H 1 0.810 0.002 . 2 . . . . 12 V QG1 . 17206 1 165 . 1 1 12 12 VAL HG13 H 1 0.810 0.002 . 2 . . . . 12 V QG1 . 17206 1 166 . 1 1 12 12 VAL HG21 H 1 0.808 0.004 . 2 . . . . 12 V QG2 . 17206 1 167 . 1 1 12 12 VAL HG22 H 1 0.808 0.004 . 2 . . . . 12 V QG2 . 17206 1 168 . 1 1 12 12 VAL HG23 H 1 0.808 0.004 . 2 . . . . 12 V QG2 . 17206 1 169 . 1 1 12 12 VAL C C 13 176.518 0.000 . 1 . . . . 12 V C . 17206 1 170 . 1 1 12 12 VAL CA C 13 63.600 0.017 . 1 . . . . 12 V CA . 17206 1 171 . 1 1 12 12 VAL CB C 13 32.977 0.023 . 1 . . . . 12 V CB . 17206 1 172 . 1 1 12 12 VAL CG1 C 13 21.071 0.000 . 2 . . . . 12 V CG1 . 17206 1 173 . 1 1 12 12 VAL CG2 C 13 20.312 0.000 . 2 . . . . 12 V CG2 . 17206 1 174 . 1 1 12 12 VAL N N 15 120.733 0.017 . 1 . . . . 12 V N . 17206 1 175 . 1 1 13 13 THR H H 1 7.275 0.001 . 1 . . . . 13 T H . 17206 1 176 . 1 1 13 13 THR HA H 1 4.022 0.001 . 1 . . . . 13 T HA . 17206 1 177 . 1 1 13 13 THR HB H 1 3.992 0.004 . 1 . . . . 13 T HB . 17206 1 178 . 1 1 13 13 THR HG21 H 1 1.215 0.002 . 2 . . . . 13 T QG2 . 17206 1 179 . 1 1 13 13 THR HG22 H 1 1.215 0.002 . 2 . . . . 13 T QG2 . 17206 1 180 . 1 1 13 13 THR HG23 H 1 1.215 0.002 . 2 . . . . 13 T QG2 . 17206 1 181 . 1 1 13 13 THR CA C 13 63.160 0.036 . 1 . . . . 13 T CA . 17206 1 182 . 1 1 13 13 THR CB C 13 68.722 0.004 . 1 . . . . 13 T CB . 17206 1 183 . 1 1 13 13 THR CG2 C 13 22.536 0.027 . 1 . . . . 13 T CG2 . 17206 1 184 . 1 1 13 13 THR N N 15 114.032 0.027 . 1 . . . . 13 T N . 17206 1 185 . 1 1 14 14 ASN HA H 1 4.726 0.002 . 1 . . . . 14 N HA . 17206 1 186 . 1 1 14 14 ASN HB2 H 1 2.882 0.006 . 2 . . . . 14 N HB2 . 17206 1 187 . 1 1 14 14 ASN HB3 H 1 2.706 0.001 . 2 . . . . 14 N HB3 . 17206 1 188 . 1 1 14 14 ASN HD21 H 1 7.714 0.000 . 2 . . . . 14 N HD21 . 17206 1 189 . 1 1 14 14 ASN HD22 H 1 6.875 0.002 . 2 . . . . 14 N HD22 . 17206 1 190 . 1 1 14 14 ASN CA C 13 53.445 0.058 . 1 . . . . 14 N CA . 17206 1 191 . 1 1 14 14 ASN CB C 13 38.406 0.010 . 1 . . . . 14 N CB . 17206 1 192 . 1 1 14 14 ASN ND2 N 15 113.487 0.022 . 1 . . . . 14 N ND2 . 17206 1 193 . 1 1 15 15 ARG HA H 1 4.272 0.006 . 1 . . . . 15 R HA . 17206 1 194 . 1 1 15 15 ARG HB2 H 1 1.732 0.012 . 2 . . . . 15 R HB2 . 17206 1 195 . 1 1 15 15 ARG HB3 H 1 1.732 0.012 . 2 . . . . 15 R HB3 . 17206 1 196 . 1 1 15 15 ARG HD2 H 1 3.100 0.003 . 2 . . . . 15 R HD2 . 17206 1 197 . 1 1 15 15 ARG HD3 H 1 3.101 0.003 . 2 . . . . 15 R HD3 . 17206 1 198 . 1 1 15 15 ARG HG2 H 1 1.553 0.003 . 2 . . . . 15 R HG2 . 17206 1 199 . 1 1 15 15 ARG HG3 H 1 1.554 0.004 . 2 . . . . 15 R HG3 . 17206 1 200 . 1 1 15 15 ARG C C 13 176.531 0.000 . 1 . . . . 15 R C . 17206 1 201 . 1 1 15 15 ARG CA C 13 56.716 0.031 . 1 . . . . 15 R CA . 17206 1 202 . 1 1 15 15 ARG CB C 13 30.598 0.003 . 1 . . . . 15 R CB . 17206 1 203 . 1 1 15 15 ARG CD C 13 43.023 0.000 . 1 . . . . 15 R CD . 17206 1 204 . 1 1 15 15 ARG CG C 13 26.931 0.024 . 1 . . . . 15 R CG . 17206 1 205 . 1 1 16 16 ILE H H 1 7.794 0.001 . 1 . . . . 16 I H . 17206 1 206 . 1 1 16 16 ILE HA H 1 4.030 0.003 . 1 . . . . 16 I HA . 17206 1 207 . 1 1 16 16 ILE HB H 1 1.848 0.005 . 1 . . . . 16 I HB . 17206 1 208 . 1 1 16 16 ILE HD11 H 1 0.805 0.005 . 2 . . . . 16 I QD1 . 17206 1 209 . 1 1 16 16 ILE HD12 H 1 0.805 0.005 . 2 . . . . 16 I QD1 . 17206 1 210 . 1 1 16 16 ILE HD13 H 1 0.805 0.005 . 2 . . . . 16 I QD1 . 17206 1 211 . 1 1 16 16 ILE HG12 H 1 1.384 0.004 . 2 . . . . 16 I HG12 . 17206 1 212 . 1 1 16 16 ILE HG13 H 1 1.183 0.010 . 2 . . . . 16 I HG13 . 17206 1 213 . 1 1 16 16 ILE HG21 H 1 0.852 0.005 . 2 . . . . 16 I QG2 . 17206 1 214 . 1 1 16 16 ILE HG22 H 1 0.852 0.005 . 2 . . . . 16 I QG2 . 17206 1 215 . 1 1 16 16 ILE HG23 H 1 0.852 0.005 . 2 . . . . 16 I QG2 . 17206 1 216 . 1 1 16 16 ILE C C 13 176.327 0.000 . 1 . . . . 16 I C . 17206 1 217 . 1 1 16 16 ILE CA C 13 61.958 0.056 . 1 . . . . 16 I CA . 17206 1 218 . 1 1 16 16 ILE CB C 13 38.120 0.015 . 1 . . . . 16 I CB . 17206 1 219 . 1 1 16 16 ILE CD1 C 13 12.826 0.016 . 1 . . . . 16 I CD1 . 17206 1 220 . 1 1 16 16 ILE CG1 C 13 27.541 0.078 . 1 . . . . 16 I CG1 . 17206 1 221 . 1 1 16 16 ILE CG2 C 13 17.517 0.042 . 1 . . . . 16 I CG2 . 17206 1 222 . 1 1 16 16 ILE N N 15 117.694 0.022 . 1 . . . . 16 I N . 17206 1 223 . 1 1 17 17 ARG H H 1 7.935 0.000 . 1 . . . . 17 R H . 17206 1 224 . 1 1 17 17 ARG HA H 1 4.251 0.004 . 1 . . . . 17 R HA . 17206 1 225 . 1 1 17 17 ARG HB2 H 1 1.774 0.005 . 2 . . . . 17 R HB2 . 17206 1 226 . 1 1 17 17 ARG HB3 H 1 1.774 0.005 . 2 . . . . 17 R HB3 . 17206 1 227 . 1 1 17 17 ARG HD2 H 1 3.141 0.001 . 2 . . . . 17 R HD2 . 17206 1 228 . 1 1 17 17 ARG HD3 H 1 3.141 0.001 . 2 . . . . 17 R HD3 . 17206 1 229 . 1 1 17 17 ARG HG2 H 1 1.546 0.001 . 2 . . . . 17 R HG2 . 17206 1 230 . 1 1 17 17 ARG HG3 H 1 1.546 0.001 . 2 . . . . 17 R HG3 . 17206 1 231 . 1 1 17 17 ARG C C 13 175.947 0.000 . 1 . . . . 17 R C . 17206 1 232 . 1 1 17 17 ARG CA C 13 56.564 0.000 . 1 . . . . 17 R CA . 17206 1 233 . 1 1 17 17 ARG CB C 13 30.620 0.003 . 1 . . . . 17 R CB . 17206 1 234 . 1 1 17 17 ARG CD C 13 42.978 0.030 . 1 . . . . 17 R CD . 17206 1 235 . 1 1 17 17 ARG CG C 13 27.344 0.016 . 1 . . . . 17 R CG . 17206 1 236 . 1 1 17 17 ARG N N 15 121.108 0.000 . 1 . . . . 17 R N . 17206 1 237 . 1 1 18 18 VAL H H 1 7.827 0.001 . 1 . . . . 18 V H . 17206 1 238 . 1 1 18 18 VAL HA H 1 4.049 0.003 . 1 . . . . 18 V HA . 17206 1 239 . 1 1 18 18 VAL HB H 1 1.980 0.002 . 1 . . . . 18 V HB . 17206 1 240 . 1 1 18 18 VAL HG11 H 1 0.847 0.005 . 2 . . . . 18 V QG1 . 17206 1 241 . 1 1 18 18 VAL HG12 H 1 0.847 0.005 . 2 . . . . 18 V QG1 . 17206 1 242 . 1 1 18 18 VAL HG13 H 1 0.847 0.005 . 2 . . . . 18 V QG1 . 17206 1 243 . 1 1 18 18 VAL HG21 H 1 0.850 0.005 . 2 . . . . 18 V QG2 . 17206 1 244 . 1 1 18 18 VAL HG22 H 1 0.850 0.005 . 2 . . . . 18 V QG2 . 17206 1 245 . 1 1 18 18 VAL HG23 H 1 0.850 0.005 . 2 . . . . 18 V QG2 . 17206 1 246 . 1 1 18 18 VAL C C 13 175.087 0.000 . 1 . . . . 18 V C . 17206 1 247 . 1 1 18 18 VAL CA C 13 61.818 0.008 . 1 . . . . 18 V CA . 17206 1 248 . 1 1 18 18 VAL CB C 13 33.158 0.023 . 1 . . . . 18 V CB . 17206 1 249 . 1 1 18 18 VAL CG1 C 13 20.889 0.037 . 2 . . . . 18 V CG1 . 17206 1 250 . 1 1 18 18 VAL CG2 C 13 21.052 0.000 . 2 . . . . 18 V CG2 . 17206 1 251 . 1 1 18 18 VAL N N 15 119.588 0.014 . 1 . . . . 18 V N . 17206 1 252 . 1 1 19 19 LYS H H 1 8.241 0.003 . 1 . . . . 19 K H . 17206 1 253 . 1 1 19 19 LYS HA H 1 4.273 0.008 . 1 . . . . 19 K HA . 17206 1 254 . 1 1 19 19 LYS HB2 H 1 1.631 0.001 . 2 . . . . 19 K HB2 . 17206 1 255 . 1 1 19 19 LYS HB3 H 1 1.714 0.003 . 2 . . . . 19 K HB3 . 17206 1 256 . 1 1 19 19 LYS HD2 H 1 1.607 0.001 . 2 . . . . 19 K HD2 . 17206 1 257 . 1 1 19 19 LYS HD3 H 1 1.607 0.001 . 2 . . . . 19 K HD3 . 17206 1 258 . 1 1 19 19 LYS HE2 H 1 2.907 0.002 . 2 . . . . 19 K HE2 . 17206 1 259 . 1 1 19 19 LYS HE3 H 1 2.907 0.002 . 2 . . . . 19 K HE3 . 17206 1 260 . 1 1 19 19 LYS HG2 H 1 1.310 0.006 . 2 . . . . 19 K HG2 . 17206 1 261 . 1 1 19 19 LYS HG3 H 1 1.307 0.003 . 2 . . . . 19 K HG3 . 17206 1 262 . 1 1 19 19 LYS C C 13 175.904 0.000 . 1 . . . . 19 K C . 17206 1 263 . 1 1 19 19 LYS CA C 13 55.284 0.014 . 1 . . . . 19 K CA . 17206 1 264 . 1 1 19 19 LYS CB C 13 32.247 0.000 . 1 . . . . 19 K CB . 17206 1 265 . 1 1 19 19 LYS CD C 13 28.890 0.005 . 1 . . . . 19 K CD . 17206 1 266 . 1 1 19 19 LYS CE C 13 41.758 0.001 . 1 . . . . 19 K CE . 17206 1 267 . 1 1 19 19 LYS CG C 13 24.511 0.003 . 1 . . . . 19 K CG . 17206 1 268 . 1 1 19 19 LYS N N 15 125.066 0.025 . 1 . . . . 19 K N . 17206 1 269 . 1 1 20 20 LEU H H 1 8.144 0.001 . 1 . . . . 20 L H . 17206 1 270 . 1 1 20 20 LEU HA H 1 4.372 0.003 . 1 . . . . 20 L HA . 17206 1 271 . 1 1 20 20 LEU HB2 H 1 1.440 0.009 . 2 . . . . 20 L HB2 . 17206 1 272 . 1 1 20 20 LEU HB3 H 1 1.106 0.003 . 2 . . . . 20 L HB3 . 17206 1 273 . 1 1 20 20 LEU HD11 H 1 0.660 0.003 . 2 . . . . 20 L QD1 . 17206 1 274 . 1 1 20 20 LEU HD12 H 1 0.660 0.003 . 2 . . . . 20 L QD1 . 17206 1 275 . 1 1 20 20 LEU HD13 H 1 0.660 0.003 . 2 . . . . 20 L QD1 . 17206 1 276 . 1 1 20 20 LEU HD21 H 1 0.631 0.003 . 2 . . . . 20 L QD2 . 17206 1 277 . 1 1 20 20 LEU HD22 H 1 0.631 0.003 . 2 . . . . 20 L QD2 . 17206 1 278 . 1 1 20 20 LEU HD23 H 1 0.631 0.003 . 2 . . . . 20 L QD2 . 17206 1 279 . 1 1 20 20 LEU HG H 1 1.485 0.001 . 1 . . . . 20 L HG . 17206 1 280 . 1 1 20 20 LEU CA C 13 52.775 0.037 . 1 . . . . 20 L CA . 17206 1 281 . 1 1 20 20 LEU CB C 13 41.917 0.052 . 1 . . . . 20 L CB . 17206 1 282 . 1 1 20 20 LEU CD1 C 13 25.507 0.017 . 2 . . . . 20 L CD1 . 17206 1 283 . 1 1 20 20 LEU CD2 C 13 23.437 0.012 . 2 . . . . 20 L CD2 . 17206 1 284 . 1 1 20 20 LEU CG C 13 26.725 0.024 . 1 . . . . 20 L CG . 17206 1 285 . 1 1 20 20 LEU N N 15 125.353 0.024 . 1 . . . . 20 L N . 17206 1 286 . 1 1 21 21 PRO HA H 1 4.299 0.005 . 1 . . . . 21 P HA . 17206 1 287 . 1 1 21 21 PRO HB2 H 1 2.207 0.006 . 2 . . . . 21 P HB2 . 17206 1 288 . 1 1 21 21 PRO HB3 H 1 1.613 0.006 . 2 . . . . 21 P HB3 . 17206 1 289 . 1 1 21 21 PRO HD2 H 1 3.732 0.007 . 2 . . . . 21 P HD2 . 17206 1 290 . 1 1 21 21 PRO HD3 H 1 2.883 0.006 . 2 . . . . 21 P HD3 . 17206 1 291 . 1 1 21 21 PRO HG2 H 1 1.609 0.000 . 2 . . . . 21 P HG2 . 17206 1 292 . 1 1 21 21 PRO HG3 H 1 1.206 0.000 . 2 . . . . 21 P HG3 . 17206 1 293 . 1 1 21 21 PRO C C 13 177.274 0.000 . 1 . . . . 21 P C . 17206 1 294 . 1 1 21 21 PRO CA C 13 62.518 0.033 . 1 . . . . 21 P CA . 17206 1 295 . 1 1 21 21 PRO CB C 13 32.546 0.022 . 1 . . . . 21 P CB . 17206 1 296 . 1 1 21 21 PRO CD C 13 50.451 0.019 . 1 . . . . 21 P CD . 17206 1 297 . 1 1 21 21 PRO CG C 13 27.339 0.000 . 1 . . . . 21 P CG . 17206 1 298 . 1 1 22 22 LYS H H 1 8.495 0.004 . 1 . . . . 22 K H . 17206 1 299 . 1 1 22 22 LYS HA H 1 3.984 0.010 . 1 . . . . 22 K HA . 17206 1 300 . 1 1 22 22 LYS HB2 H 1 1.798 0.004 . 2 . . . . 22 K HB2 . 17206 1 301 . 1 1 22 22 LYS HB3 H 1 1.798 0.004 . 2 . . . . 22 K HB3 . 17206 1 302 . 1 1 22 22 LYS HD2 H 1 1.643 0.001 . 2 . . . . 22 K HD2 . 17206 1 303 . 1 1 22 22 LYS HD3 H 1 1.643 0.001 . 2 . . . . 22 K HD3 . 17206 1 304 . 1 1 22 22 LYS HE2 H 1 2.948 0.004 . 2 . . . . 22 K HE2 . 17206 1 305 . 1 1 22 22 LYS HE3 H 1 2.953 0.006 . 2 . . . . 22 K HE3 . 17206 1 306 . 1 1 22 22 LYS HG2 H 1 1.444 0.006 . 2 . . . . 22 K HG2 . 17206 1 307 . 1 1 22 22 LYS HG3 H 1 1.444 0.006 . 2 . . . . 22 K HG3 . 17206 1 308 . 1 1 22 22 LYS C C 13 176.465 0.000 . 1 . . . . 22 K C . 17206 1 309 . 1 1 22 22 LYS CA C 13 57.984 0.009 . 1 . . . . 22 K CA . 17206 1 310 . 1 1 22 22 LYS CB C 13 32.298 0.007 . 1 . . . . 22 K CB . 17206 1 311 . 1 1 22 22 LYS CD C 13 29.001 0.049 . 1 . . . . 22 K CD . 17206 1 312 . 1 1 22 22 LYS CE C 13 41.741 0.019 . 1 . . . . 22 K CE . 17206 1 313 . 1 1 22 22 LYS CG C 13 24.514 0.016 . 1 . . . . 22 K CG . 17206 1 314 . 1 1 22 22 LYS N N 15 120.273 0.031 . 1 . . . . 22 K N . 17206 1 315 . 1 1 23 23 ASP H H 1 8.105 0.002 . 1 . . . . 23 D H . 17206 1 316 . 1 1 23 23 ASP HA H 1 4.486 0.004 . 1 . . . . 23 D HA . 17206 1 317 . 1 1 23 23 ASP HB2 H 1 2.941 0.003 . 2 . . . . 23 D HB2 . 17206 1 318 . 1 1 23 23 ASP HB3 H 1 2.554 0.005 . 2 . . . . 23 D HB3 . 17206 1 319 . 1 1 23 23 ASP C C 13 175.640 0.000 . 1 . . . . 23 D C . 17206 1 320 . 1 1 23 23 ASP CA C 13 53.397 0.025 . 1 . . . . 23 D CA . 17206 1 321 . 1 1 23 23 ASP CB C 13 39.609 0.031 . 1 . . . . 23 D CB . 17206 1 322 . 1 1 23 23 ASP N N 15 114.896 0.011 . 1 . . . . 23 D N . 17206 1 323 . 1 1 24 24 VAL H H 1 6.943 0.003 . 1 . . . . 24 V H . 17206 1 324 . 1 1 24 24 VAL HA H 1 4.030 0.004 . 1 . . . . 24 V HA . 17206 1 325 . 1 1 24 24 VAL HB H 1 1.525 0.003 . 1 . . . . 24 V HB . 17206 1 326 . 1 1 24 24 VAL HG11 H 1 0.311 0.006 . 2 . . . . 24 V QG1 . 17206 1 327 . 1 1 24 24 VAL HG12 H 1 0.311 0.006 . 2 . . . . 24 V QG1 . 17206 1 328 . 1 1 24 24 VAL HG13 H 1 0.311 0.006 . 2 . . . . 24 V QG1 . 17206 1 329 . 1 1 24 24 VAL HG21 H 1 0.185 0.003 . 2 . . . . 24 V QG2 . 17206 1 330 . 1 1 24 24 VAL HG22 H 1 0.185 0.003 . 2 . . . . 24 V QG2 . 17206 1 331 . 1 1 24 24 VAL HG23 H 1 0.185 0.003 . 2 . . . . 24 V QG2 . 17206 1 332 . 1 1 24 24 VAL C C 13 175.226 0.000 . 1 . . . . 24 V C . 17206 1 333 . 1 1 24 24 VAL CA C 13 60.948 0.014 . 1 . . . . 24 V CA . 17206 1 334 . 1 1 24 24 VAL CB C 13 32.168 0.025 . 1 . . . . 24 V CB . 17206 1 335 . 1 1 24 24 VAL CG1 C 13 21.535 0.021 . 2 . . . . 24 V CG1 . 17206 1 336 . 1 1 24 24 VAL CG2 C 13 21.897 0.022 . 2 . . . . 24 V CG2 . 17206 1 337 . 1 1 24 24 VAL N N 15 116.559 0.017 . 1 . . . . 24 V N . 17206 1 338 . 1 1 25 25 ASP H H 1 9.742 0.001 . 1 . . . . 25 D H . 17206 1 339 . 1 1 25 25 ASP HA H 1 4.682 0.020 . 1 . . . . 25 D HA . 17206 1 340 . 1 1 25 25 ASP HB2 H 1 3.181 0.004 . 2 . . . . 25 D HB2 . 17206 1 341 . 1 1 25 25 ASP HB3 H 1 2.655 0.003 . 2 . . . . 25 D HB3 . 17206 1 342 . 1 1 25 25 ASP C C 13 177.014 0.000 . 1 . . . . 25 D C . 17206 1 343 . 1 1 25 25 ASP CA C 13 52.446 0.013 . 1 . . . . 25 D CA . 17206 1 344 . 1 1 25 25 ASP CB C 13 40.939 0.029 . 1 . . . . 25 D CB . 17206 1 345 . 1 1 25 25 ASP N N 15 128.563 0.016 . 1 . . . . 25 D N . 17206 1 346 . 1 1 26 26 ARG H H 1 8.640 0.001 . 1 . . . . 26 R H . 17206 1 347 . 1 1 26 26 ARG HA H 1 3.825 0.005 . 1 . . . . 26 R HA . 17206 1 348 . 1 1 26 26 ARG HB2 H 1 1.857 0.009 . 2 . . . . 26 R HB2 . 17206 1 349 . 1 1 26 26 ARG HB3 H 1 1.857 0.009 . 2 . . . . 26 R HB3 . 17206 1 350 . 1 1 26 26 ARG HD2 H 1 3.186 0.000 . 2 . . . . 26 R HD2 . 17206 1 351 . 1 1 26 26 ARG HD3 H 1 3.075 0.000 . 2 . . . . 26 R HD3 . 17206 1 352 . 1 1 26 26 ARG HG2 H 1 1.679 0.013 . 2 . . . . 26 R HG2 . 17206 1 353 . 1 1 26 26 ARG HG3 H 1 1.560 0.013 . 2 . . . . 26 R HG3 . 17206 1 354 . 1 1 26 26 ARG C C 13 177.492 0.000 . 1 . . . . 26 R C . 17206 1 355 . 1 1 26 26 ARG CA C 13 57.965 0.023 . 1 . . . . 26 R CA . 17206 1 356 . 1 1 26 26 ARG CB C 13 29.631 0.031 . 1 . . . . 26 R CB . 17206 1 357 . 1 1 26 26 ARG CD C 13 42.860 0.000 . 1 . . . . 26 R CD . 17206 1 358 . 1 1 26 26 ARG CG C 13 27.801 0.027 . 1 . . . . 26 R CG . 17206 1 359 . 1 1 26 26 ARG N N 15 124.916 0.037 . 1 . . . . 26 R N . 17206 1 360 . 1 1 27 27 THR H H 1 8.724 0.004 . 1 . . . . 27 T H . 17206 1 361 . 1 1 27 27 THR HA H 1 4.467 0.006 . 1 . . . . 27 T HA . 17206 1 362 . 1 1 27 27 THR HB H 1 4.354 0.007 . 1 . . . . 27 T HB . 17206 1 363 . 1 1 27 27 THR HG21 H 1 1.226 0.000 . 2 . . . . 27 T QG2 . 17206 1 364 . 1 1 27 27 THR HG22 H 1 1.226 0.000 . 2 . . . . 27 T QG2 . 17206 1 365 . 1 1 27 27 THR HG23 H 1 1.226 0.000 . 2 . . . . 27 T QG2 . 17206 1 366 . 1 1 27 27 THR C C 13 175.349 0.000 . 1 . . . . 27 T C . 17206 1 367 . 1 1 27 27 THR CA C 13 62.683 0.004 . 1 . . . . 27 T CA . 17206 1 368 . 1 1 27 27 THR CB C 13 69.415 0.019 . 1 . . . . 27 T CB . 17206 1 369 . 1 1 27 27 THR CG2 C 13 21.804 0.008 . 1 . . . . 27 T CG2 . 17206 1 370 . 1 1 27 27 THR N N 15 110.779 0.024 . 1 . . . . 27 T N . 17206 1 371 . 1 1 28 28 ARG H H 1 7.714 0.003 . 1 . . . . 28 R H . 17206 1 372 . 1 1 28 28 ARG HA H 1 4.944 0.004 . 1 . . . . 28 R HA . 17206 1 373 . 1 1 28 28 ARG HB2 H 1 1.790 0.003 . 2 . . . . 28 R HB2 . 17206 1 374 . 1 1 28 28 ARG HB3 H 1 1.424 0.010 . 2 . . . . 28 R HB3 . 17206 1 375 . 1 1 28 28 ARG HD2 H 1 3.143 0.001 . 2 . . . . 28 R HD2 . 17206 1 376 . 1 1 28 28 ARG HD3 H 1 3.051 0.002 . 2 . . . . 28 R HD3 . 17206 1 377 . 1 1 28 28 ARG HG2 H 1 1.656 0.003 . 2 . . . . 28 R HG2 . 17206 1 378 . 1 1 28 28 ARG HG3 H 1 1.511 0.009 . 2 . . . . 28 R HG3 . 17206 1 379 . 1 1 28 28 ARG C C 13 176.703 0.000 . 1 . . . . 28 R C . 17206 1 380 . 1 1 28 28 ARG CA C 13 53.737 0.012 . 1 . . . . 28 R CA . 17206 1 381 . 1 1 28 28 ARG CB C 13 30.900 0.041 . 1 . . . . 28 R CB . 17206 1 382 . 1 1 28 28 ARG CD C 13 43.322 0.000 . 1 . . . . 28 R CD . 17206 1 383 . 1 1 28 28 ARG CG C 13 26.578 0.012 . 1 . . . . 28 R CG . 17206 1 384 . 1 1 28 28 ARG N N 15 124.233 0.015 . 1 . . . . 28 R N . 17206 1 385 . 1 1 29 29 LEU H H 1 8.272 0.001 . 1 . . . . 29 L H . 17206 1 386 . 1 1 29 29 LEU HA H 1 4.098 0.006 . 1 . . . . 29 L HA . 17206 1 387 . 1 1 29 29 LEU HB2 H 1 1.458 0.002 . 2 . . . . 29 L HB2 . 17206 1 388 . 1 1 29 29 LEU HB3 H 1 1.905 0.010 . 2 . . . . 29 L HB3 . 17206 1 389 . 1 1 29 29 LEU HD11 H 1 0.770 0.009 . 2 . . . . 29 L QD1 . 17206 1 390 . 1 1 29 29 LEU HD12 H 1 0.770 0.009 . 2 . . . . 29 L QD1 . 17206 1 391 . 1 1 29 29 LEU HD13 H 1 0.770 0.009 . 2 . . . . 29 L QD1 . 17206 1 392 . 1 1 29 29 LEU HD21 H 1 0.937 0.013 . 2 . . . . 29 L QD2 . 17206 1 393 . 1 1 29 29 LEU HD22 H 1 0.937 0.013 . 2 . . . . 29 L QD2 . 17206 1 394 . 1 1 29 29 LEU HD23 H 1 0.937 0.013 . 2 . . . . 29 L QD2 . 17206 1 395 . 1 1 29 29 LEU HG H 1 1.921 0.002 . 1 . . . . 29 L HG . 17206 1 396 . 1 1 29 29 LEU C C 13 178.454 0.000 . 1 . . . . 29 L C . 17206 1 397 . 1 1 29 29 LEU CA C 13 58.349 0.024 . 1 . . . . 29 L CA . 17206 1 398 . 1 1 29 29 LEU CB C 13 43.431 0.036 . 1 . . . . 29 L CB . 17206 1 399 . 1 1 29 29 LEU CD1 C 13 24.824 0.026 . 2 . . . . 29 L CD1 . 17206 1 400 . 1 1 29 29 LEU CD2 C 13 26.514 0.041 . 2 . . . . 29 L CD2 . 17206 1 401 . 1 1 29 29 LEU CG C 13 26.856 0.032 . 1 . . . . 29 L CG . 17206 1 402 . 1 1 29 29 LEU N N 15 120.495 0.024 . 1 . . . . 29 L N . 17206 1 403 . 1 1 30 30 GLU H H 1 10.176 0.001 . 1 . . . . 30 E H . 17206 1 404 . 1 1 30 30 GLU HA H 1 4.133 0.009 . 1 . . . . 30 E HA . 17206 1 405 . 1 1 30 30 GLU HB2 H 1 1.933 0.000 . 2 . . . . 30 E HB2 . 17206 1 406 . 1 1 30 30 GLU HB3 H 1 1.831 0.000 . 2 . . . . 30 E HB3 . 17206 1 407 . 1 1 30 30 GLU HG2 H 1 2.360 0.013 . 2 . . . . 30 E HG2 . 17206 1 408 . 1 1 30 30 GLU HG3 H 1 2.263 0.006 . 2 . . . . 30 E HG3 . 17206 1 409 . 1 1 30 30 GLU C C 13 177.116 0.000 . 1 . . . . 30 E C . 17206 1 410 . 1 1 30 30 GLU CA C 13 58.325 0.000 . 1 . . . . 30 E CA . 17206 1 411 . 1 1 30 30 GLU CG C 13 33.114 0.011 . 1 . . . . 30 E CG . 17206 1 412 . 1 1 30 30 GLU N N 15 115.901 0.024 . 1 . . . . 30 E N . 17206 1 413 . 1 1 31 31 ARG H H 1 7.731 0.002 . 1 . . . . 31 R H . 17206 1 414 . 1 1 31 31 ARG HA H 1 3.857 0.003 . 1 . . . . 31 R HA . 17206 1 415 . 1 1 31 31 ARG HB2 H 1 1.192 0.013 . 2 . . . . 31 R HB2 . 17206 1 416 . 1 1 31 31 ARG HB3 H 1 0.794 0.010 . 2 . . . . 31 R HB3 . 17206 1 417 . 1 1 31 31 ARG HD2 H 1 2.545 0.005 . 2 . . . . 31 R HD2 . 17206 1 418 . 1 1 31 31 ARG HD3 H 1 2.818 0.004 . 2 . . . . 31 R HD3 . 17206 1 419 . 1 1 31 31 ARG HG2 H 1 1.363 0.006 . 2 . . . . 31 R HG2 . 17206 1 420 . 1 1 31 31 ARG HG3 H 1 1.130 0.001 . 2 . . . . 31 R HG3 . 17206 1 421 . 1 1 31 31 ARG C C 13 175.348 0.000 . 1 . . . . 31 R C . 17206 1 422 . 1 1 31 31 ARG CA C 13 56.205 0.062 . 1 . . . . 31 R CA . 17206 1 423 . 1 1 31 31 ARG CB C 13 28.935 0.078 . 1 . . . . 31 R CB . 17206 1 424 . 1 1 31 31 ARG CD C 13 41.999 0.019 . 1 . . . . 31 R CD . 17206 1 425 . 1 1 31 31 ARG CG C 13 27.871 0.028 . 1 . . . . 31 R CG . 17206 1 426 . 1 1 31 31 ARG N N 15 119.316 0.025 . 1 . . . . 31 R N . 17206 1 427 . 1 1 32 32 HIS H H 1 7.703 0.003 . 1 . . . . 32 H H . 17206 1 428 . 1 1 32 32 HIS HA H 1 4.443 0.002 . 1 . . . . 32 H HA . 17206 1 429 . 1 1 32 32 HIS HB2 H 1 3.847 0.007 . 2 . . . . 32 H HB2 . 17206 1 430 . 1 1 32 32 HIS HB3 H 1 3.336 0.006 . 2 . . . . 32 H HB3 . 17206 1 431 . 1 1 32 32 HIS HD2 H 1 7.044 0.004 . 1 . . . . 32 H HD2 . 17206 1 432 . 1 1 32 32 HIS HE1 H 1 8.287 0.002 . 1 . . . . 32 H HE1 . 17206 1 433 . 1 1 32 32 HIS C C 13 172.712 0.000 . 1 . . . . 32 H C . 17206 1 434 . 1 1 32 32 HIS CA C 13 56.333 0.023 . 1 . . . . 32 H CA . 17206 1 435 . 1 1 32 32 HIS CB C 13 29.120 0.030 . 1 . . . . 32 H CB . 17206 1 436 . 1 1 32 32 HIS CD2 C 13 130.421 0.026 . 1 . . . . 32 H CD2 . 17206 1 437 . 1 1 32 32 HIS CE1 C 13 139.437 0.018 . 1 . . . . 32 H CE1 . 17206 1 438 . 1 1 32 32 HIS N N 15 115.047 0.024 . 1 . . . . 32 H N . 17206 1 439 . 1 1 33 33 LEU H H 1 6.624 0.003 . 1 . . . . 33 L H . 17206 1 440 . 1 1 33 33 LEU HA H 1 5.060 0.004 . 1 . . . . 33 L HA . 17206 1 441 . 1 1 33 33 LEU HB2 H 1 2.059 0.004 . 2 . . . . 33 L HB2 . 17206 1 442 . 1 1 33 33 LEU HB3 H 1 1.680 0.007 . 2 . . . . 33 L HB3 . 17206 1 443 . 1 1 33 33 LEU HD11 H 1 1.108 0.003 . 2 . . . . 33 L QD1 . 17206 1 444 . 1 1 33 33 LEU HD12 H 1 1.108 0.003 . 2 . . . . 33 L QD1 . 17206 1 445 . 1 1 33 33 LEU HD13 H 1 1.108 0.003 . 2 . . . . 33 L QD1 . 17206 1 446 . 1 1 33 33 LEU HD21 H 1 0.914 0.000 . 2 . . . . 33 L QD2 . 17206 1 447 . 1 1 33 33 LEU HD22 H 1 0.914 0.000 . 2 . . . . 33 L QD2 . 17206 1 448 . 1 1 33 33 LEU HD23 H 1 0.914 0.000 . 2 . . . . 33 L QD2 . 17206 1 449 . 1 1 33 33 LEU HG H 1 1.924 0.000 . 1 . . . . 33 L HG . 17206 1 450 . 1 1 33 33 LEU C C 13 178.490 0.000 . 1 . . . . 33 L C . 17206 1 451 . 1 1 33 33 LEU CA C 13 53.165 0.022 . 1 . . . . 33 L CA . 17206 1 452 . 1 1 33 33 LEU CB C 13 43.984 0.020 . 1 . . . . 33 L CB . 17206 1 453 . 1 1 33 33 LEU CD1 C 13 24.525 0.030 . 2 . . . . 33 L CD1 . 17206 1 454 . 1 1 33 33 LEU CD2 C 13 26.652 0.000 . 2 . . . . 33 L CD2 . 17206 1 455 . 1 1 33 33 LEU CG C 13 26.868 0.000 . 1 . . . . 33 L CG . 17206 1 456 . 1 1 33 33 LEU N N 15 115.408 0.026 . 1 . . . . 33 L N . 17206 1 457 . 1 1 34 34 SER H H 1 9.940 0.002 . 1 . . . . 34 S H . 17206 1 458 . 1 1 34 34 SER HA H 1 4.441 0.006 . 1 . . . . 34 S HA . 17206 1 459 . 1 1 34 34 SER HB2 H 1 4.504 0.004 . 2 . . . . 34 S HB2 . 17206 1 460 . 1 1 34 34 SER HB3 H 1 4.065 0.003 . 2 . . . . 34 S HB3 . 17206 1 461 . 1 1 34 34 SER CA C 13 56.109 0.042 . 1 . . . . 34 S CA . 17206 1 462 . 1 1 34 34 SER CB C 13 62.189 0.014 . 1 . . . . 34 S CB . 17206 1 463 . 1 1 34 34 SER N N 15 120.867 0.104 . 1 . . . . 34 S N . 17206 1 464 . 1 1 35 35 PRO HA H 1 4.516 0.007 . 1 . . . . 35 P HA . 17206 1 465 . 1 1 35 35 PRO HB2 H 1 2.313 0.005 . 2 . . . . 35 P HB2 . 17206 1 466 . 1 1 35 35 PRO HB3 H 1 1.908 0.005 . 2 . . . . 35 P HB3 . 17206 1 467 . 1 1 35 35 PRO HD2 H 1 3.925 0.002 . 2 . . . . 35 P HD2 . 17206 1 468 . 1 1 35 35 PRO HD3 H 1 3.857 0.002 . 2 . . . . 35 P HD3 . 17206 1 469 . 1 1 35 35 PRO HG2 H 1 2.202 0.000 . 2 . . . . 35 P HG2 . 17206 1 470 . 1 1 35 35 PRO HG3 H 1 2.051 0.001 . 2 . . . . 35 P HG3 . 17206 1 471 . 1 1 35 35 PRO C C 13 180.014 0.000 . 1 . . . . 35 P C . 17206 1 472 . 1 1 35 35 PRO CA C 13 65.497 0.018 . 1 . . . . 35 P CA . 17206 1 473 . 1 1 35 35 PRO CB C 13 31.224 0.025 . 1 . . . . 35 P CB . 17206 1 474 . 1 1 35 35 PRO CD C 13 49.507 0.010 . 1 . . . . 35 P CD . 17206 1 475 . 1 1 35 35 PRO CG C 13 28.099 0.000 . 1 . . . . 35 P CG . 17206 1 476 . 1 1 36 36 GLU H H 1 8.772 0.001 . 1 . . . . 36 E H . 17206 1 477 . 1 1 36 36 GLU HA H 1 4.035 0.005 . 1 . . . . 36 E HA . 17206 1 478 . 1 1 36 36 GLU HB2 H 1 2.064 0.030 . 2 . . . . 36 E HB2 . 17206 1 479 . 1 1 36 36 GLU HB3 H 1 1.923 0.008 . 2 . . . . 36 E HB3 . 17206 1 480 . 1 1 36 36 GLU HG2 H 1 2.446 0.001 . 2 . . . . 36 E HG2 . 17206 1 481 . 1 1 36 36 GLU HG3 H 1 2.216 0.009 . 2 . . . . 36 E HG3 . 17206 1 482 . 1 1 36 36 GLU C C 13 179.679 0.000 . 1 . . . . 36 E C . 17206 1 483 . 1 1 36 36 GLU CA C 13 60.496 0.022 . 1 . . . . 36 E CA . 17206 1 484 . 1 1 36 36 GLU CB C 13 28.623 0.033 . 1 . . . . 36 E CB . 17206 1 485 . 1 1 36 36 GLU CG C 13 37.112 0.015 . 1 . . . . 36 E CG . 17206 1 486 . 1 1 36 36 GLU N N 15 117.055 0.027 . 1 . . . . 36 E N . 17206 1 487 . 1 1 37 37 GLU H H 1 8.015 0.001 . 1 . . . . 37 E H . 17206 1 488 . 1 1 37 37 GLU HA H 1 4.100 0.010 . 1 . . . . 37 E HA . 17206 1 489 . 1 1 37 37 GLU HB2 H 1 2.128 0.007 . 2 . . . . 37 E HB2 . 17206 1 490 . 1 1 37 37 GLU HB3 H 1 1.890 0.006 . 2 . . . . 37 E HB3 . 17206 1 491 . 1 1 37 37 GLU HG2 H 1 2.493 0.007 . 2 . . . . 37 E HG2 . 17206 1 492 . 1 1 37 37 GLU HG3 H 1 2.111 0.032 . 2 . . . . 37 E HG3 . 17206 1 493 . 1 1 37 37 GLU C C 13 177.932 0.000 . 1 . . . . 37 E C . 17206 1 494 . 1 1 37 37 GLU CA C 13 60.163 0.000 . 1 . . . . 37 E CA . 17206 1 495 . 1 1 37 37 GLU CB C 13 29.827 0.021 . 1 . . . . 37 E CB . 17206 1 496 . 1 1 37 37 GLU CG C 13 39.142 0.042 . 1 . . . . 37 E CG . 17206 1 497 . 1 1 37 37 GLU N N 15 120.774 0.023 . 1 . . . . 37 E N . 17206 1 498 . 1 1 38 38 PHE H H 1 9.410 0.004 . 1 . . . . 38 F H . 17206 1 499 . 1 1 38 38 PHE HA H 1 3.648 0.004 . 1 . . . . 38 F HA . 17206 1 500 . 1 1 38 38 PHE HB2 H 1 3.263 0.007 . 2 . . . . 38 F HB2 . 17206 1 501 . 1 1 38 38 PHE HB3 H 1 2.996 0.005 . 2 . . . . 38 F HB3 . 17206 1 502 . 1 1 38 38 PHE HD1 H 1 7.097 0.001 . 3 . . . . 38 F QD . 17206 1 503 . 1 1 38 38 PHE HD2 H 1 7.097 0.001 . 3 . . . . 38 F QD . 17206 1 504 . 1 1 38 38 PHE HE1 H 1 7.012 0.002 . 3 . . . . 38 F QE . 17206 1 505 . 1 1 38 38 PHE HE2 H 1 7.012 0.002 . 3 . . . . 38 F QE . 17206 1 506 . 1 1 38 38 PHE HZ H 1 6.805 0.001 . 1 . . . . 38 F HZ . 17206 1 507 . 1 1 38 38 PHE C C 13 177.651 0.000 . 1 . . . . 38 F C . 17206 1 508 . 1 1 38 38 PHE CA C 13 62.845 0.025 . 1 . . . . 38 F CA . 17206 1 509 . 1 1 38 38 PHE CB C 13 39.553 0.024 . 1 . . . . 38 F CB . 17206 1 510 . 1 1 38 38 PHE CD1 C 13 132.801 0.033 . 3 . . . . 38 F CD1 . 17206 1 511 . 1 1 38 38 PHE CD2 C 13 132.801 0.033 . 3 . . . . 38 F CD2 . 17206 1 512 . 1 1 38 38 PHE CE1 C 13 131.276 0.035 . 3 . . . . 38 F CE1 . 17206 1 513 . 1 1 38 38 PHE CE2 C 13 131.276 0.035 . 3 . . . . 38 F CE2 . 17206 1 514 . 1 1 38 38 PHE CZ C 13 129.218 0.046 . 1 . . . . 38 F CZ . 17206 1 515 . 1 1 38 38 PHE N N 15 121.510 0.030 . 1 . . . . 38 F N . 17206 1 516 . 1 1 39 39 GLN H H 1 7.872 0.001 . 1 . . . . 39 Q H . 17206 1 517 . 1 1 39 39 GLN HA H 1 4.140 0.007 . 1 . . . . 39 Q HA . 17206 1 518 . 1 1 39 39 GLN HB2 H 1 2.214 0.011 . 2 . . . . 39 Q HB2 . 17206 1 519 . 1 1 39 39 GLN HB3 H 1 2.047 0.004 . 2 . . . . 39 Q HB3 . 17206 1 520 . 1 1 39 39 GLN HE21 H 1 7.295 0.001 . 2 . . . . 39 Q HE21 . 17206 1 521 . 1 1 39 39 GLN HE22 H 1 6.565 0.000 . 2 . . . . 39 Q HE22 . 17206 1 522 . 1 1 39 39 GLN HG2 H 1 2.238 0.000 . 2 . . . . 39 Q HG2 . 17206 1 523 . 1 1 39 39 GLN HG3 H 1 2.351 0.001 . 2 . . . . 39 Q HG3 . 17206 1 524 . 1 1 39 39 GLN C C 13 179.315 0.000 . 1 . . . . 39 Q C . 17206 1 525 . 1 1 39 39 GLN CA C 13 58.334 0.032 . 1 . . . . 39 Q CA . 17206 1 526 . 1 1 39 39 GLN CB C 13 27.553 0.052 . 1 . . . . 39 Q CB . 17206 1 527 . 1 1 39 39 GLN CD C 13 179.561 0.000 . 1 . . . . 39 Q CD . 17206 1 528 . 1 1 39 39 GLN CG C 13 33.133 0.000 . 1 . . . . 39 Q CG . 17206 1 529 . 1 1 39 39 GLN N N 15 116.948 0.028 . 1 . . . . 39 Q N . 17206 1 530 . 1 1 39 39 GLN NE2 N 15 109.970 0.025 . 1 . . . . 39 Q NE2 . 17206 1 531 . 1 1 40 40 GLU H H 1 7.465 0.006 . 1 . . . . 40 E H . 17206 1 532 . 1 1 40 40 GLU HA H 1 3.882 0.010 . 1 . . . . 40 E HA . 17206 1 533 . 1 1 40 40 GLU HB2 H 1 1.991 0.007 . 2 . . . . 40 E HB2 . 17206 1 534 . 1 1 40 40 GLU HB3 H 1 2.089 0.005 . 2 . . . . 40 E HB3 . 17206 1 535 . 1 1 40 40 GLU HG2 H 1 2.241 0.006 . 2 . . . . 40 E HG2 . 17206 1 536 . 1 1 40 40 GLU HG3 H 1 2.127 0.010 . 2 . . . . 40 E HG3 . 17206 1 537 . 1 1 40 40 GLU C C 13 178.030 0.000 . 1 . . . . 40 E C . 17206 1 538 . 1 1 40 40 GLU CA C 13 59.030 0.000 . 1 . . . . 40 E CA . 17206 1 539 . 1 1 40 40 GLU CB C 13 29.743 0.019 . 1 . . . . 40 E CB . 17206 1 540 . 1 1 40 40 GLU CG C 13 35.790 0.023 . 1 . . . . 40 E CG . 17206 1 541 . 1 1 40 40 GLU N N 15 119.937 0.028 . 1 . . . . 40 E N . 17206 1 542 . 1 1 41 41 VAL H H 1 8.077 0.005 . 1 . . . . 41 V H . 17206 1 543 . 1 1 41 41 VAL HA H 1 3.178 0.004 . 1 . . . . 41 V HA . 17206 1 544 . 1 1 41 41 VAL HB H 1 1.119 0.007 . 1 . . . . 41 V HB . 17206 1 545 . 1 1 41 41 VAL HG11 H 1 -0.052 0.004 . 2 . . . . 41 V QG1 . 17206 1 546 . 1 1 41 41 VAL HG12 H 1 -0.052 0.004 . 2 . . . . 41 V QG1 . 17206 1 547 . 1 1 41 41 VAL HG13 H 1 -0.052 0.004 . 2 . . . . 41 V QG1 . 17206 1 548 . 1 1 41 41 VAL HG21 H 1 -0.494 0.003 . 2 . . . . 41 V QG2 . 17206 1 549 . 1 1 41 41 VAL HG22 H 1 -0.494 0.003 . 2 . . . . 41 V QG2 . 17206 1 550 . 1 1 41 41 VAL HG23 H 1 -0.494 0.003 . 2 . . . . 41 V QG2 . 17206 1 551 . 1 1 41 41 VAL C C 13 177.566 0.000 . 1 . . . . 41 V C . 17206 1 552 . 1 1 41 41 VAL CA C 13 65.379 0.041 . 1 . . . . 41 V CA . 17206 1 553 . 1 1 41 41 VAL CB C 13 32.099 0.049 . 1 . . . . 41 V CB . 17206 1 554 . 1 1 41 41 VAL CG1 C 13 21.025 0.025 . 2 . . . . 41 V CG1 . 17206 1 555 . 1 1 41 41 VAL CG2 C 13 20.717 0.027 . 2 . . . . 41 V CG2 . 17206 1 556 . 1 1 41 41 VAL N N 15 118.390 0.031 . 1 . . . . 41 V N . 17206 1 557 . 1 1 42 42 PHE H H 1 8.408 0.003 . 1 . . . . 42 F H . 17206 1 558 . 1 1 42 42 PHE HA H 1 4.307 0.006 . 1 . . . . 42 F HA . 17206 1 559 . 1 1 42 42 PHE HB2 H 1 2.776 0.005 . 2 . . . . 42 F HB2 . 17206 1 560 . 1 1 42 42 PHE HB3 H 1 2.335 0.010 . 2 . . . . 42 F HB3 . 17206 1 561 . 1 1 42 42 PHE HD1 H 1 6.207 0.011 . 3 . . . . 42 F QD . 17206 1 562 . 1 1 42 42 PHE HD2 H 1 6.207 0.011 . 3 . . . . 42 F QD . 17206 1 563 . 1 1 42 42 PHE HE1 H 1 6.424 0.002 . 3 . . . . 42 F QE . 17206 1 564 . 1 1 42 42 PHE HE2 H 1 6.424 0.002 . 3 . . . . 42 F QE . 17206 1 565 . 1 1 42 42 PHE HZ H 1 6.561 0.001 . 1 . . . . 42 F HZ . 17206 1 566 . 1 1 42 42 PHE C C 13 176.858 0.000 . 1 . . . . 42 F C . 17206 1 567 . 1 1 42 42 PHE CA C 13 59.489 0.060 . 1 . . . . 42 F CA . 17206 1 568 . 1 1 42 42 PHE CB C 13 40.015 0.024 . 1 . . . . 42 F CB . 17206 1 569 . 1 1 42 42 PHE CD1 C 13 132.141 0.058 . 3 . . . . 42 F CD1 . 17206 1 570 . 1 1 42 42 PHE CD2 C 13 132.141 0.058 . 3 . . . . 42 F CD2 . 17206 1 571 . 1 1 42 42 PHE CE1 C 13 129.889 0.031 . 3 . . . . 42 F CE1 . 17206 1 572 . 1 1 42 42 PHE CE2 C 13 129.889 0.031 . 3 . . . . 42 F CE2 . 17206 1 573 . 1 1 42 42 PHE CZ C 13 127.549 0.019 . 1 . . . . 42 F CZ . 17206 1 574 . 1 1 42 42 PHE N N 15 113.570 0.015 . 1 . . . . 42 F N . 17206 1 575 . 1 1 43 43 GLY H H 1 8.091 0.001 . 1 . . . . 43 G H . 17206 1 576 . 1 1 43 43 GLY HA2 H 1 3.903 0.008 . 2 . . . . 43 G HA2 . 17206 1 577 . 1 1 43 43 GLY HA3 H 1 3.903 0.008 . 2 . . . . 43 G HA3 . 17206 1 578 . 1 1 43 43 GLY C C 13 173.007 0.000 . 1 . . . . 43 G C . 17206 1 579 . 1 1 43 43 GLY CA C 13 46.361 0.014 . 1 . . . . 43 G CA . 17206 1 580 . 1 1 43 43 GLY N N 15 108.977 0.019 . 1 . . . . 43 G N . 17206 1 581 . 1 1 44 44 MET H H 1 7.573 0.004 . 1 . . . . 44 M H . 17206 1 582 . 1 1 44 44 MET HA H 1 4.731 0.010 . 1 . . . . 44 M HA . 17206 1 583 . 1 1 44 44 MET HB2 H 1 2.331 0.009 . 2 . . . . 44 M HB2 . 17206 1 584 . 1 1 44 44 MET HB3 H 1 2.156 0.035 . 2 . . . . 44 M HB3 . 17206 1 585 . 1 1 44 44 MET HE1 H 1 2.119 0.003 . 2 . . . . 44 M QE . 17206 1 586 . 1 1 44 44 MET HE2 H 1 2.119 0.003 . 2 . . . . 44 M QE . 17206 1 587 . 1 1 44 44 MET HE3 H 1 2.119 0.003 . 2 . . . . 44 M QE . 17206 1 588 . 1 1 44 44 MET HG2 H 1 2.737 0.001 . 2 . . . . 44 M HG2 . 17206 1 589 . 1 1 44 44 MET HG3 H 1 2.225 0.006 . 2 . . . . 44 M HG3 . 17206 1 590 . 1 1 44 44 MET C C 13 172.092 0.000 . 1 . . . . 44 M C . 17206 1 591 . 1 1 44 44 MET CA C 13 53.588 0.011 . 1 . . . . 44 M CA . 17206 1 592 . 1 1 44 44 MET CB C 13 34.376 0.027 . 1 . . . . 44 M CB . 17206 1 593 . 1 1 44 44 MET CE C 13 16.562 0.013 . 1 . . . . 44 M CE . 17206 1 594 . 1 1 44 44 MET CG C 13 29.188 0.007 . 1 . . . . 44 M CG . 17206 1 595 . 1 1 44 44 MET N N 15 113.741 0.018 . 1 . . . . 44 M N . 17206 1 596 . 1 1 45 45 SER H H 1 8.477 0.005 . 1 . . . . 45 S H . 17206 1 597 . 1 1 45 45 SER HA H 1 4.715 0.005 . 1 . . . . 45 S HA . 17206 1 598 . 1 1 45 45 SER HB2 H 1 4.237 0.004 . 2 . . . . 45 S HB2 . 17206 1 599 . 1 1 45 45 SER HB3 H 1 3.973 0.011 . 2 . . . . 45 S HB3 . 17206 1 600 . 1 1 45 45 SER C C 13 176.467 0.000 . 1 . . . . 45 S C . 17206 1 601 . 1 1 45 45 SER CA C 13 56.946 0.020 . 1 . . . . 45 S CA . 17206 1 602 . 1 1 45 45 SER CB C 13 65.851 0.044 . 1 . . . . 45 S CB . 17206 1 603 . 1 1 45 45 SER N N 15 112.450 0.030 . 1 . . . . 45 S N . 17206 1 604 . 1 1 46 46 ILE H H 1 8.721 0.002 . 1 . . . . 46 I H . 17206 1 605 . 1 1 46 46 ILE HA H 1 3.319 0.011 . 1 . . . . 46 I HA . 17206 1 606 . 1 1 46 46 ILE HB H 1 0.175 0.004 . 1 . . . . 46 I HB . 17206 1 607 . 1 1 46 46 ILE HD11 H 1 0.356 0.006 . 2 . . . . 46 I QD1 . 17206 1 608 . 1 1 46 46 ILE HD12 H 1 0.356 0.006 . 2 . . . . 46 I QD1 . 17206 1 609 . 1 1 46 46 ILE HD13 H 1 0.356 0.006 . 2 . . . . 46 I QD1 . 17206 1 610 . 1 1 46 46 ILE HG12 H 1 0.777 0.002 . 2 . . . . 46 I HG12 . 17206 1 611 . 1 1 46 46 ILE HG13 H 1 0.780 0.004 . 2 . . . . 46 I HG13 . 17206 1 612 . 1 1 46 46 ILE HG21 H 1 0.543 0.002 . 2 . . . . 46 I QG2 . 17206 1 613 . 1 1 46 46 ILE HG22 H 1 0.543 0.002 . 2 . . . . 46 I QG2 . 17206 1 614 . 1 1 46 46 ILE HG23 H 1 0.543 0.002 . 2 . . . . 46 I QG2 . 17206 1 615 . 1 1 46 46 ILE C C 13 176.010 0.000 . 1 . . . . 46 I C . 17206 1 616 . 1 1 46 46 ILE CA C 13 64.393 0.025 . 1 . . . . 46 I CA . 17206 1 617 . 1 1 46 46 ILE CB C 13 37.226 0.034 . 1 . . . . 46 I CB . 17206 1 618 . 1 1 46 46 ILE CD1 C 13 14.262 0.025 . 1 . . . . 46 I CD1 . 17206 1 619 . 1 1 46 46 ILE CG1 C 13 29.244 0.023 . 1 . . . . 46 I CG1 . 17206 1 620 . 1 1 46 46 ILE CG2 C 13 16.168 0.007 . 1 . . . . 46 I CG2 . 17206 1 621 . 1 1 46 46 ILE N N 15 123.820 0.022 . 1 . . . . 46 I N . 17206 1 622 . 1 1 47 47 GLU H H 1 8.050 0.001 . 1 . . . . 47 E H . 17206 1 623 . 1 1 47 47 GLU HA H 1 3.950 0.006 . 1 . . . . 47 E HA . 17206 1 624 . 1 1 47 47 GLU HB2 H 1 1.930 0.014 . 2 . . . . 47 E HB2 . 17206 1 625 . 1 1 47 47 GLU HB3 H 1 1.767 0.006 . 2 . . . . 47 E HB3 . 17206 1 626 . 1 1 47 47 GLU HG2 H 1 2.160 0.001 . 2 . . . . 47 E HG2 . 17206 1 627 . 1 1 47 47 GLU HG3 H 1 2.270 0.004 . 2 . . . . 47 E HG3 . 17206 1 628 . 1 1 47 47 GLU C C 13 179.559 0.000 . 1 . . . . 47 E C . 17206 1 629 . 1 1 47 47 GLU CA C 13 59.791 0.013 . 1 . . . . 47 E CA . 17206 1 630 . 1 1 47 47 GLU CB C 13 28.593 0.017 . 1 . . . . 47 E CB . 17206 1 631 . 1 1 47 47 GLU CG C 13 36.938 0.007 . 1 . . . . 47 E CG . 17206 1 632 . 1 1 47 47 GLU N N 15 120.765 0.010 . 1 . . . . 47 E N . 17206 1 633 . 1 1 48 48 GLU H H 1 7.219 0.004 . 1 . . . . 48 E H . 17206 1 634 . 1 1 48 48 GLU HA H 1 3.796 0.007 . 1 . . . . 48 E HA . 17206 1 635 . 1 1 48 48 GLU HB2 H 1 2.007 0.008 . 2 . . . . 48 E HB2 . 17206 1 636 . 1 1 48 48 GLU HB3 H 1 2.199 0.002 . 2 . . . . 48 E HB3 . 17206 1 637 . 1 1 48 48 GLU HG2 H 1 2.240 0.001 . 2 . . . . 48 E HG2 . 17206 1 638 . 1 1 48 48 GLU HG3 H 1 2.239 0.000 . 2 . . . . 48 E HG3 . 17206 1 639 . 1 1 48 48 GLU C C 13 179.150 0.000 . 1 . . . . 48 E C . 17206 1 640 . 1 1 48 48 GLU CA C 13 58.750 0.014 . 1 . . . . 48 E CA . 17206 1 641 . 1 1 48 48 GLU CB C 13 29.912 0.016 . 1 . . . . 48 E CB . 17206 1 642 . 1 1 48 48 GLU CG C 13 37.097 0.000 . 1 . . . . 48 E CG . 17206 1 643 . 1 1 48 48 GLU N N 15 118.111 0.019 . 1 . . . . 48 E N . 17206 1 644 . 1 1 49 49 PHE H H 1 8.331 0.002 . 1 . . . . 49 F H . 17206 1 645 . 1 1 49 49 PHE HA H 1 4.083 0.006 . 1 . . . . 49 F HA . 17206 1 646 . 1 1 49 49 PHE HB2 H 1 3.290 0.006 . 2 . . . . 49 F HB2 . 17206 1 647 . 1 1 49 49 PHE HB3 H 1 2.903 0.005 . 2 . . . . 49 F HB3 . 17206 1 648 . 1 1 49 49 PHE HD1 H 1 7.379 0.002 . 3 . . . . 49 F QD . 17206 1 649 . 1 1 49 49 PHE HD2 H 1 7.379 0.002 . 3 . . . . 49 F QD . 17206 1 650 . 1 1 49 49 PHE HE1 H 1 6.236 0.007 . 3 . . . . 49 F QE . 17206 1 651 . 1 1 49 49 PHE HE2 H 1 6.236 0.007 . 3 . . . . 49 F QE . 17206 1 652 . 1 1 49 49 PHE HZ H 1 5.478 0.005 . 1 . . . . 49 F HZ . 17206 1 653 . 1 1 49 49 PHE C C 13 176.947 0.000 . 1 . . . . 49 F C . 17206 1 654 . 1 1 49 49 PHE CA C 13 60.941 0.000 . 1 . . . . 49 F CA . 17206 1 655 . 1 1 49 49 PHE CB C 13 40.366 0.010 . 1 . . . . 49 F CB . 17206 1 656 . 1 1 49 49 PHE CD1 C 13 132.870 0.036 . 3 . . . . 49 F CD1 . 17206 1 657 . 1 1 49 49 PHE CD2 C 13 132.870 0.036 . 3 . . . . 49 F CD2 . 17206 1 658 . 1 1 49 49 PHE CE1 C 13 130.990 0.006 . 3 . . . . 49 F CE1 . 17206 1 659 . 1 1 49 49 PHE CE2 C 13 130.990 0.006 . 3 . . . . 49 F CE2 . 17206 1 660 . 1 1 49 49 PHE CZ C 13 129.383 0.049 . 1 . . . . 49 F CZ . 17206 1 661 . 1 1 49 49 PHE N N 15 123.947 0.028 . 1 . . . . 49 F N . 17206 1 662 . 1 1 50 50 ASP H H 1 8.431 0.005 . 1 . . . . 50 D H . 17206 1 663 . 1 1 50 50 ASP HA H 1 4.273 0.004 . 1 . . . . 50 D HA . 17206 1 664 . 1 1 50 50 ASP HB2 H 1 2.531 0.026 . 2 . . . . 50 D HB2 . 17206 1 665 . 1 1 50 50 ASP HB3 H 1 2.525 0.026 . 2 . . . . 50 D HB3 . 17206 1 666 . 1 1 50 50 ASP C C 13 177.493 0.000 . 1 . . . . 50 D C . 17206 1 667 . 1 1 50 50 ASP CA C 13 56.066 0.002 . 1 . . . . 50 D CA . 17206 1 668 . 1 1 50 50 ASP CB C 13 40.302 0.000 . 1 . . . . 50 D CB . 17206 1 669 . 1 1 50 50 ASP N N 15 116.461 0.023 . 1 . . . . 50 D N . 17206 1 670 . 1 1 51 51 ARG H H 1 7.042 0.002 . 1 . . . . 51 R H . 17206 1 671 . 1 1 51 51 ARG HA H 1 4.136 0.001 . 1 . . . . 51 R HA . 17206 1 672 . 1 1 51 51 ARG HB2 H 1 1.878 0.013 . 2 . . . . 51 R HB2 . 17206 1 673 . 1 1 51 51 ARG HB3 H 1 1.704 0.009 . 2 . . . . 51 R HB3 . 17206 1 674 . 1 1 51 51 ARG HD2 H 1 3.146 0.000 . 2 . . . . 51 R HD2 . 17206 1 675 . 1 1 51 51 ARG HD3 H 1 3.081 0.001 . 2 . . . . 51 R HD3 . 17206 1 676 . 1 1 51 51 ARG HG2 H 1 1.852 0.006 . 2 . . . . 51 R HG2 . 17206 1 677 . 1 1 51 51 ARG HG3 H 1 1.551 0.002 . 2 . . . . 51 R HG3 . 17206 1 678 . 1 1 51 51 ARG C C 13 177.377 0.000 . 1 . . . . 51 R C . 17206 1 679 . 1 1 51 51 ARG CA C 13 56.423 0.024 . 1 . . . . 51 R CA . 17206 1 680 . 1 1 51 51 ARG CB C 13 30.968 0.027 . 1 . . . . 51 R CB . 17206 1 681 . 1 1 51 51 ARG CD C 13 43.628 0.000 . 1 . . . . 51 R CD . 17206 1 682 . 1 1 51 51 ARG CG C 13 27.873 0.018 . 1 . . . . 51 R CG . 17206 1 683 . 1 1 51 51 ARG N N 15 116.016 0.013 . 1 . . . . 51 R N . 17206 1 684 . 1 1 52 52 LEU H H 1 7.404 0.003 . 1 . . . . 52 L H . 17206 1 685 . 1 1 52 52 LEU HA H 1 4.058 0.008 . 1 . . . . 52 L HA . 17206 1 686 . 1 1 52 52 LEU HB2 H 1 0.887 0.005 . 2 . . . . 52 L HB2 . 17206 1 687 . 1 1 52 52 LEU HB3 H 1 1.669 0.007 . 2 . . . . 52 L HB3 . 17206 1 688 . 1 1 52 52 LEU HD11 H 1 0.560 0.005 . 2 . . . . 52 L QD1 . 17206 1 689 . 1 1 52 52 LEU HD12 H 1 0.560 0.005 . 2 . . . . 52 L QD1 . 17206 1 690 . 1 1 52 52 LEU HD13 H 1 0.560 0.005 . 2 . . . . 52 L QD1 . 17206 1 691 . 1 1 52 52 LEU HD21 H 1 0.657 0.004 . 2 . . . . 52 L QD2 . 17206 1 692 . 1 1 52 52 LEU HD22 H 1 0.657 0.004 . 2 . . . . 52 L QD2 . 17206 1 693 . 1 1 52 52 LEU HD23 H 1 0.657 0.004 . 2 . . . . 52 L QD2 . 17206 1 694 . 1 1 52 52 LEU HG H 1 1.825 0.001 . 1 . . . . 52 L HG . 17206 1 695 . 1 1 52 52 LEU C C 13 176.995 0.000 . 1 . . . . 52 L C . 17206 1 696 . 1 1 52 52 LEU CA C 13 53.909 0.025 . 1 . . . . 52 L CA . 17206 1 697 . 1 1 52 52 LEU CB C 13 42.729 0.034 . 1 . . . . 52 L CB . 17206 1 698 . 1 1 52 52 LEU CD1 C 13 26.251 0.025 . 2 . . . . 52 L CD1 . 17206 1 699 . 1 1 52 52 LEU CD2 C 13 22.001 0.014 . 2 . . . . 52 L CD2 . 17206 1 700 . 1 1 52 52 LEU CG C 13 25.636 0.027 . 1 . . . . 52 L CG . 17206 1 701 . 1 1 52 52 LEU N N 15 120.459 0.022 . 1 . . . . 52 L N . 17206 1 702 . 1 1 53 53 ALA H H 1 8.150 0.001 . 1 . . . . 53 A H . 17206 1 703 . 1 1 53 53 ALA HA H 1 4.056 0.006 . 1 . . . . 53 A HA . 17206 1 704 . 1 1 53 53 ALA HB1 H 1 1.119 0.005 . 2 . . . . 53 A QB . 17206 1 705 . 1 1 53 53 ALA HB2 H 1 1.119 0.005 . 2 . . . . 53 A QB . 17206 1 706 . 1 1 53 53 ALA HB3 H 1 1.119 0.005 . 2 . . . . 53 A QB . 17206 1 707 . 1 1 53 53 ALA C C 13 178.349 0.000 . 1 . . . . 53 A C . 17206 1 708 . 1 1 53 53 ALA CA C 13 51.724 0.019 . 1 . . . . 53 A CA . 17206 1 709 . 1 1 53 53 ALA CB C 13 18.885 0.026 . 1 . . . . 53 A CB . 17206 1 710 . 1 1 53 53 ALA N N 15 123.361 0.032 . 1 . . . . 53 A N . 17206 1 711 . 1 1 54 54 LEU H H 1 8.694 0.000 . 1 . . . . 54 L H . 17206 1 712 . 1 1 54 54 LEU HA H 1 3.668 0.003 . 1 . . . . 54 L HA . 17206 1 713 . 1 1 54 54 LEU HB2 H 1 1.831 0.014 . 2 . . . . 54 L HB2 . 17206 1 714 . 1 1 54 54 LEU HB3 H 1 1.524 0.006 . 2 . . . . 54 L HB3 . 17206 1 715 . 1 1 54 54 LEU HD11 H 1 0.902 0.006 . 2 . . . . 54 L QD1 . 17206 1 716 . 1 1 54 54 LEU HD12 H 1 0.902 0.006 . 2 . . . . 54 L QD1 . 17206 1 717 . 1 1 54 54 LEU HD13 H 1 0.902 0.006 . 2 . . . . 54 L QD1 . 17206 1 718 . 1 1 54 54 LEU HD21 H 1 0.889 0.004 . 2 . . . . 54 L QD2 . 17206 1 719 . 1 1 54 54 LEU HD22 H 1 0.889 0.004 . 2 . . . . 54 L QD2 . 17206 1 720 . 1 1 54 54 LEU HD23 H 1 0.889 0.004 . 2 . . . . 54 L QD2 . 17206 1 721 . 1 1 54 54 LEU C C 13 178.106 0.000 . 1 . . . . 54 L C . 17206 1 722 . 1 1 54 54 LEU CA C 13 58.736 0.032 . 1 . . . . 54 L CA . 17206 1 723 . 1 1 54 54 LEU CB C 13 41.398 0.016 . 1 . . . . 54 L CB . 17206 1 724 . 1 1 54 54 LEU CD1 C 13 25.553 0.113 . 2 . . . . 54 L CD1 . 17206 1 725 . 1 1 54 54 LEU CD2 C 13 23.085 0.019 . 2 . . . . 54 L CD2 . 17206 1 726 . 1 1 54 54 LEU N N 15 124.353 0.000 . 1 . . . . 54 L N . 17206 1 727 . 1 1 55 55 TRP H H 1 8.044 0.001 . 1 . . . . 55 W H . 17206 1 728 . 1 1 55 55 TRP HA H 1 4.302 0.009 . 1 . . . . 55 W HA . 17206 1 729 . 1 1 55 55 TRP HB2 H 1 3.451 0.004 . 2 . . . . 55 W HB2 . 17206 1 730 . 1 1 55 55 TRP HB3 H 1 3.198 0.010 . 2 . . . . 55 W HB3 . 17206 1 731 . 1 1 55 55 TRP HD1 H 1 7.453 0.009 . 1 . . . . 55 W HD1 . 17206 1 732 . 1 1 55 55 TRP HE1 H 1 10.300 0.001 . 1 . . . . 55 W HE1 . 17206 1 733 . 1 1 55 55 TRP HE3 H 1 7.385 0.005 . 1 . . . . 55 W HE3 . 17206 1 734 . 1 1 55 55 TRP HH2 H 1 7.201 0.000 . 1 . . . . 55 W HH2 . 17206 1 735 . 1 1 55 55 TRP HZ2 H 1 7.451 0.001 . 1 . . . . 55 W HZ2 . 17206 1 736 . 1 1 55 55 TRP HZ3 H 1 7.094 0.001 . 1 . . . . 55 W HZ3 . 17206 1 737 . 1 1 55 55 TRP C C 13 177.881 0.000 . 1 . . . . 55 W C . 17206 1 738 . 1 1 55 55 TRP CA C 13 59.254 0.018 . 1 . . . . 55 W CA . 17206 1 739 . 1 1 55 55 TRP CB C 13 26.656 0.036 . 1 . . . . 55 W CB . 17206 1 740 . 1 1 55 55 TRP CD1 C 13 127.996 0.058 . 1 . . . . 55 W CD1 . 17206 1 741 . 1 1 55 55 TRP CE3 C 13 121.387 0.061 . 1 . . . . 55 W CE3 . 17206 1 742 . 1 1 55 55 TRP CH2 C 13 125.299 0.018 . 1 . . . . 55 W CH2 . 17206 1 743 . 1 1 55 55 TRP CZ2 C 13 115.001 0.041 . 1 . . . . 55 W CZ2 . 17206 1 744 . 1 1 55 55 TRP CZ3 C 13 122.754 0.044 . 1 . . . . 55 W CZ3 . 17206 1 745 . 1 1 55 55 TRP N N 15 114.222 0.017 . 1 . . . . 55 W N . 17206 1 746 . 1 1 55 55 TRP NE1 N 15 129.910 0.024 . 1 . . . . 55 W NE1 . 17206 1 747 . 1 1 56 56 LYS H H 1 5.948 0.002 . 1 . . . . 56 K H . 17206 1 748 . 1 1 56 56 LYS HA H 1 3.537 0.009 . 1 . . . . 56 K HA . 17206 1 749 . 1 1 56 56 LYS HB2 H 1 1.351 0.005 . 2 . . . . 56 K HB2 . 17206 1 750 . 1 1 56 56 LYS HB3 H 1 0.397 0.013 . 2 . . . . 56 K HB3 . 17206 1 751 . 1 1 56 56 LYS HD2 H 1 1.482 0.000 . 2 . . . . 56 K HD2 . 17206 1 752 . 1 1 56 56 LYS HD3 H 1 1.390 0.000 . 2 . . . . 56 K HD3 . 17206 1 753 . 1 1 56 56 LYS HE2 H 1 2.722 0.000 . 2 . . . . 56 K HE2 . 17206 1 754 . 1 1 56 56 LYS HE3 H 1 2.836 0.000 . 2 . . . . 56 K HE3 . 17206 1 755 . 1 1 56 56 LYS HG2 H 1 0.652 0.009 . 2 . . . . 56 K HG2 . 17206 1 756 . 1 1 56 56 LYS HG3 H 1 0.900 0.000 . 2 . . . . 56 K HG3 . 17206 1 757 . 1 1 56 56 LYS C C 13 178.130 0.000 . 1 . . . . 56 K C . 17206 1 758 . 1 1 56 56 LYS CA C 13 57.638 0.011 . 1 . . . . 56 K CA . 17206 1 759 . 1 1 56 56 LYS CB C 13 31.110 0.020 . 1 . . . . 56 K CB . 17206 1 760 . 1 1 56 56 LYS CD C 13 28.614 0.011 . 1 . . . . 56 K CD . 17206 1 761 . 1 1 56 56 LYS CE C 13 41.532 0.037 . 1 . . . . 56 K CE . 17206 1 762 . 1 1 56 56 LYS CG C 13 24.553 0.069 . 1 . . . . 56 K CG . 17206 1 763 . 1 1 56 56 LYS N N 15 124.104 0.021 . 1 . . . . 56 K N . 17206 1 764 . 1 1 57 57 ARG H H 1 7.736 0.004 . 1 . . . . 57 R H . 17206 1 765 . 1 1 57 57 ARG HA H 1 3.374 0.004 . 1 . . . . 57 R HA . 17206 1 766 . 1 1 57 57 ARG HB2 H 1 1.693 0.024 . 2 . . . . 57 R HB2 . 17206 1 767 . 1 1 57 57 ARG HB3 H 1 1.398 0.025 . 2 . . . . 57 R HB3 . 17206 1 768 . 1 1 57 57 ARG HD2 H 1 2.543 0.004 . 2 . . . . 57 R HD2 . 17206 1 769 . 1 1 57 57 ARG HD3 H 1 2.962 0.006 . 2 . . . . 57 R HD3 . 17206 1 770 . 1 1 57 57 ARG HE H 1 6.394 0.003 . 1 . . . . 57 R HE . 17206 1 771 . 1 1 57 57 ARG HG2 H 1 -0.184 0.004 . 2 . . . . 57 R HG2 . 17206 1 772 . 1 1 57 57 ARG HG3 H 1 0.876 0.011 . 2 . . . . 57 R HG3 . 17206 1 773 . 1 1 57 57 ARG C C 13 179.019 0.000 . 1 . . . . 57 R C . 17206 1 774 . 1 1 57 57 ARG CA C 13 60.312 0.038 . 1 . . . . 57 R CA . 17206 1 775 . 1 1 57 57 ARG CB C 13 30.634 0.038 . 1 . . . . 57 R CB . 17206 1 776 . 1 1 57 57 ARG CD C 13 43.916 0.024 . 1 . . . . 57 R CD . 17206 1 777 . 1 1 57 57 ARG CG C 13 28.435 0.015 . 1 . . . . 57 R CG . 17206 1 778 . 1 1 57 57 ARG N N 15 119.689 0.017 . 1 . . . . 57 R N . 17206 1 779 . 1 1 57 57 ARG NE N 15 108.780 0.030 . 1 . . . . 57 R NE . 17206 1 780 . 1 1 58 58 ASN H H 1 8.397 0.002 . 1 . . . . 58 N H . 17206 1 781 . 1 1 58 58 ASN HA H 1 4.562 0.009 . 1 . . . . 58 N HA . 17206 1 782 . 1 1 58 58 ASN HB2 H 1 2.852 0.005 . 2 . . . . 58 N HB2 . 17206 1 783 . 1 1 58 58 ASN HB3 H 1 2.559 0.007 . 2 . . . . 58 N HB3 . 17206 1 784 . 1 1 58 58 ASN HD21 H 1 7.661 0.001 . 2 . . . . 58 N HD21 . 17206 1 785 . 1 1 58 58 ASN HD22 H 1 6.945 0.001 . 2 . . . . 58 N HD22 . 17206 1 786 . 1 1 58 58 ASN C C 13 177.757 0.000 . 1 . . . . 58 N C . 17206 1 787 . 1 1 58 58 ASN CA C 13 55.513 0.016 . 1 . . . . 58 N CA . 17206 1 788 . 1 1 58 58 ASN CB C 13 37.077 0.047 . 1 . . . . 58 N CB . 17206 1 789 . 1 1 58 58 ASN CG C 13 174.835 0.000 . 1 . . . . 58 N CG . 17206 1 790 . 1 1 58 58 ASN N N 15 116.293 0.016 . 1 . . . . 58 N N . 17206 1 791 . 1 1 58 58 ASN ND2 N 15 110.219 0.019 . 1 . . . . 58 N ND2 . 17206 1 792 . 1 1 59 59 ASP H H 1 7.946 0.004 . 1 . . . . 59 D H . 17206 1 793 . 1 1 59 59 ASP HA H 1 4.384 0.005 . 1 . . . . 59 D HA . 17206 1 794 . 1 1 59 59 ASP HB2 H 1 2.833 0.005 . 2 . . . . 59 D HB2 . 17206 1 795 . 1 1 59 59 ASP HB3 H 1 2.728 0.003 . 2 . . . . 59 D HB3 . 17206 1 796 . 1 1 59 59 ASP C C 13 179.166 0.000 . 1 . . . . 59 D C . 17206 1 797 . 1 1 59 59 ASP CA C 13 58.104 0.012 . 1 . . . . 59 D CA . 17206 1 798 . 1 1 59 59 ASP CB C 13 41.532 0.037 . 1 . . . . 59 D CB . 17206 1 799 . 1 1 59 59 ASP N N 15 122.930 0.021 . 1 . . . . 59 D N . 17206 1 800 . 1 1 60 60 LEU H H 1 8.410 0.006 . 1 . . . . 60 L H . 17206 1 801 . 1 1 60 60 LEU HA H 1 4.136 0.006 . 1 . . . . 60 L HA . 17206 1 802 . 1 1 60 60 LEU HB2 H 1 2.321 0.005 . 2 . . . . 60 L HB2 . 17206 1 803 . 1 1 60 60 LEU HB3 H 1 1.712 0.006 . 2 . . . . 60 L HB3 . 17206 1 804 . 1 1 60 60 LEU HD11 H 1 0.969 0.003 . 2 . . . . 60 L QD1 . 17206 1 805 . 1 1 60 60 LEU HD12 H 1 0.969 0.003 . 2 . . . . 60 L QD1 . 17206 1 806 . 1 1 60 60 LEU HD13 H 1 0.969 0.003 . 2 . . . . 60 L QD1 . 17206 1 807 . 1 1 60 60 LEU HD21 H 1 0.979 0.007 . 2 . . . . 60 L QD2 . 17206 1 808 . 1 1 60 60 LEU HD22 H 1 0.979 0.007 . 2 . . . . 60 L QD2 . 17206 1 809 . 1 1 60 60 LEU HD23 H 1 0.979 0.007 . 2 . . . . 60 L QD2 . 17206 1 810 . 1 1 60 60 LEU HG H 1 1.959 0.000 . 1 . . . . 60 L HG . 17206 1 811 . 1 1 60 60 LEU C C 13 181.121 0.000 . 1 . . . . 60 L C . 17206 1 812 . 1 1 60 60 LEU CA C 13 57.918 0.000 . 1 . . . . 60 L CA . 17206 1 813 . 1 1 60 60 LEU CB C 13 42.052 0.035 . 1 . . . . 60 L CB . 17206 1 814 . 1 1 60 60 LEU CD2 C 13 22.494 0.056 . 2 . . . . 60 L CD2 . 17206 1 815 . 1 1 60 60 LEU CG C 13 27.045 0.000 . 1 . . . . 60 L CG . 17206 1 816 . 1 1 60 60 LEU N N 15 119.199 0.094 . 1 . . . . 60 L N . 17206 1 817 . 1 1 61 61 LYS H H 1 8.763 0.003 . 1 . . . . 61 K H . 17206 1 818 . 1 1 61 61 LYS HA H 1 3.993 0.003 . 1 . . . . 61 K HA . 17206 1 819 . 1 1 61 61 LYS HB2 H 1 2.108 0.006 . 2 . . . . 61 K HB2 . 17206 1 820 . 1 1 61 61 LYS HB3 H 1 1.869 0.006 . 2 . . . . 61 K HB3 . 17206 1 821 . 1 1 61 61 LYS HD2 H 1 1.367 0.000 . 2 . . . . 61 K HD2 . 17206 1 822 . 1 1 61 61 LYS HD3 H 1 1.367 0.000 . 2 . . . . 61 K HD3 . 17206 1 823 . 1 1 61 61 LYS HE2 H 1 2.887 0.003 . 2 . . . . 61 K HE2 . 17206 1 824 . 1 1 61 61 LYS HE3 H 1 3.127 0.000 . 2 . . . . 61 K HE3 . 17206 1 825 . 1 1 61 61 LYS HG2 H 1 0.835 0.000 . 2 . . . . 61 K HG2 . 17206 1 826 . 1 1 61 61 LYS HG3 H 1 0.946 0.000 . 2 . . . . 61 K HG3 . 17206 1 827 . 1 1 61 61 LYS C C 13 178.388 0.000 . 1 . . . . 61 K C . 17206 1 828 . 1 1 61 61 LYS CA C 13 61.260 0.000 . 1 . . . . 61 K CA . 17206 1 829 . 1 1 61 61 LYS CB C 13 31.615 0.013 . 1 . . . . 61 K CB . 17206 1 830 . 1 1 61 61 LYS CE C 13 42.630 0.023 . 1 . . . . 61 K CE . 17206 1 831 . 1 1 61 61 LYS CG C 13 24.686 0.000 . 1 . . . . 61 K CG . 17206 1 832 . 1 1 61 61 LYS N N 15 119.499 0.024 . 1 . . . . 61 K N . 17206 1 833 . 1 1 62 62 LYS H H 1 8.606 0.003 . 1 . . . . 62 K H . 17206 1 834 . 1 1 62 62 LYS HA H 1 4.147 0.007 . 1 . . . . 62 K HA . 17206 1 835 . 1 1 62 62 LYS HB2 H 1 1.917 0.003 . 2 . . . . 62 K HB2 . 17206 1 836 . 1 1 62 62 LYS HB3 H 1 1.917 0.003 . 2 . . . . 62 K HB3 . 17206 1 837 . 1 1 62 62 LYS HD2 H 1 1.448 0.003 . 2 . . . . 62 K HD2 . 17206 1 838 . 1 1 62 62 LYS HD3 H 1 1.448 0.003 . 2 . . . . 62 K HD3 . 17206 1 839 . 1 1 62 62 LYS HE2 H 1 2.374 0.000 . 2 . . . . 62 K HE2 . 17206 1 840 . 1 1 62 62 LYS HE3 H 1 2.374 0.000 . 2 . . . . 62 K HE3 . 17206 1 841 . 1 1 62 62 LYS HG2 H 1 1.282 0.006 . 2 . . . . 62 K HG2 . 17206 1 842 . 1 1 62 62 LYS HG3 H 1 1.160 0.003 . 2 . . . . 62 K HG3 . 17206 1 843 . 1 1 62 62 LYS C C 13 181.046 0.000 . 1 . . . . 62 K C . 17206 1 844 . 1 1 62 62 LYS CA C 13 60.176 0.017 . 1 . . . . 62 K CA . 17206 1 845 . 1 1 62 62 LYS CB C 13 32.134 0.044 . 1 . . . . 62 K CB . 17206 1 846 . 1 1 62 62 LYS CD C 13 29.281 0.033 . 1 . . . . 62 K CD . 17206 1 847 . 1 1 62 62 LYS CE C 13 41.401 0.000 . 1 . . . . 62 K CE . 17206 1 848 . 1 1 62 62 LYS CG C 13 26.056 0.005 . 1 . . . . 62 K CG . 17206 1 849 . 1 1 62 62 LYS N N 15 121.435 0.023 . 1 . . . . 62 K N . 17206 1 850 . 1 1 63 63 LYS H H 1 7.888 0.008 . 1 . . . . 63 K H . 17206 1 851 . 1 1 63 63 LYS HA H 1 4.000 0.007 . 1 . . . . 63 K HA . 17206 1 852 . 1 1 63 63 LYS HB2 H 1 1.940 0.012 . 2 . . . . 63 K HB2 . 17206 1 853 . 1 1 63 63 LYS HB3 H 1 1.940 0.012 . 2 . . . . 63 K HB3 . 17206 1 854 . 1 1 63 63 LYS HD2 H 1 1.644 0.000 . 2 . . . . 63 K HD2 . 17206 1 855 . 1 1 63 63 LYS HD3 H 1 1.644 0.000 . 2 . . . . 63 K HD3 . 17206 1 856 . 1 1 63 63 LYS HE2 H 1 2.956 0.000 . 2 . . . . 63 K HE2 . 17206 1 857 . 1 1 63 63 LYS HE3 H 1 2.956 0.000 . 2 . . . . 63 K HE3 . 17206 1 858 . 1 1 63 63 LYS HG2 H 1 1.568 0.000 . 2 . . . . 63 K HG2 . 17206 1 859 . 1 1 63 63 LYS HG3 H 1 1.426 0.002 . 2 . . . . 63 K HG3 . 17206 1 860 . 1 1 63 63 LYS C C 13 177.192 0.000 . 1 . . . . 63 K C . 17206 1 861 . 1 1 63 63 LYS CA C 13 59.186 0.015 . 1 . . . . 63 K CA . 17206 1 862 . 1 1 63 63 LYS CB C 13 32.162 0.010 . 1 . . . . 63 K CB . 17206 1 863 . 1 1 63 63 LYS CD C 13 28.923 0.000 . 1 . . . . 63 K CD . 17206 1 864 . 1 1 63 63 LYS CE C 13 41.659 0.000 . 1 . . . . 63 K CE . 17206 1 865 . 1 1 63 63 LYS CG C 13 25.568 0.000 . 1 . . . . 63 K CG . 17206 1 866 . 1 1 63 63 LYS N N 15 121.604 0.035 . 1 . . . . 63 K N . 17206 1 867 . 1 1 64 64 ALA H H 1 7.514 0.004 . 1 . . . . 64 A H . 17206 1 868 . 1 1 64 64 ALA HA H 1 4.195 0.005 . 1 . . . . 64 A HA . 17206 1 869 . 1 1 64 64 ALA HB1 H 1 1.053 0.003 . 2 . . . . 64 A QB . 17206 1 870 . 1 1 64 64 ALA HB2 H 1 1.053 0.003 . 2 . . . . 64 A QB . 17206 1 871 . 1 1 64 64 ALA HB3 H 1 1.053 0.003 . 2 . . . . 64 A QB . 17206 1 872 . 1 1 64 64 ALA C C 13 176.529 0.000 . 1 . . . . 64 A C . 17206 1 873 . 1 1 64 64 ALA CA C 13 51.407 0.008 . 1 . . . . 64 A CA . 17206 1 874 . 1 1 64 64 ALA CB C 13 19.880 0.041 . 1 . . . . 64 A CB . 17206 1 875 . 1 1 64 64 ALA N N 15 117.839 0.018 . 1 . . . . 64 A N . 17206 1 876 . 1 1 65 65 LEU H H 1 7.860 0.003 . 1 . . . . 65 L H . 17206 1 877 . 1 1 65 65 LEU HA H 1 4.192 0.008 . 1 . . . . 65 L HA . 17206 1 878 . 1 1 65 65 LEU HB2 H 1 2.480 0.007 . 2 . . . . 65 L HB2 . 17206 1 879 . 1 1 65 65 LEU HB3 H 1 1.624 0.003 . 2 . . . . 65 L HB3 . 17206 1 880 . 1 1 65 65 LEU HD11 H 1 0.899 0.000 . 2 . . . . 65 L QD1 . 17206 1 881 . 1 1 65 65 LEU HD12 H 1 0.899 0.000 . 2 . . . . 65 L QD1 . 17206 1 882 . 1 1 65 65 LEU HD13 H 1 0.899 0.000 . 2 . . . . 65 L QD1 . 17206 1 883 . 1 1 65 65 LEU HD21 H 1 0.924 0.000 . 2 . . . . 65 L QD2 . 17206 1 884 . 1 1 65 65 LEU HD22 H 1 0.924 0.000 . 2 . . . . 65 L QD2 . 17206 1 885 . 1 1 65 65 LEU HD23 H 1 0.924 0.000 . 2 . . . . 65 L QD2 . 17206 1 886 . 1 1 65 65 LEU HG H 1 1.481 0.000 . 1 . . . . 65 L HG . 17206 1 887 . 1 1 65 65 LEU C C 13 175.926 0.000 . 1 . . . . 65 L C . 17206 1 888 . 1 1 65 65 LEU CA C 13 56.108 0.025 . 1 . . . . 65 L CA . 17206 1 889 . 1 1 65 65 LEU CB C 13 38.491 0.025 . 1 . . . . 65 L CB . 17206 1 890 . 1 1 65 65 LEU CD1 C 13 25.841 0.000 . 2 . . . . 65 L CD1 . 17206 1 891 . 1 1 65 65 LEU CD2 C 13 22.588 0.000 . 2 . . . . 65 L CD2 . 17206 1 892 . 1 1 65 65 LEU CG C 13 26.726 0.000 . 1 . . . . 65 L CG . 17206 1 893 . 1 1 65 65 LEU N N 15 114.376 0.028 . 1 . . . . 65 L N . 17206 1 894 . 1 1 66 66 LEU H H 1 8.403 0.003 . 1 . . . . 66 L H . 17206 1 895 . 1 1 66 66 LEU HA H 1 4.707 0.005 . 1 . . . . 66 L HA . 17206 1 896 . 1 1 66 66 LEU HB2 H 1 1.973 0.003 . 2 . . . . 66 L HB2 . 17206 1 897 . 1 1 66 66 LEU HB3 H 1 1.440 0.007 . 2 . . . . 66 L HB3 . 17206 1 898 . 1 1 66 66 LEU HD11 H 1 0.979 0.009 . 2 . . . . 66 L QD1 . 17206 1 899 . 1 1 66 66 LEU HD12 H 1 0.979 0.009 . 2 . . . . 66 L QD1 . 17206 1 900 . 1 1 66 66 LEU HD13 H 1 0.979 0.009 . 2 . . . . 66 L QD1 . 17206 1 901 . 1 1 66 66 LEU HD21 H 1 0.820 0.000 . 2 . . . . 66 L QD2 . 17206 1 902 . 1 1 66 66 LEU HD22 H 1 0.820 0.000 . 2 . . . . 66 L QD2 . 17206 1 903 . 1 1 66 66 LEU HD23 H 1 0.820 0.000 . 2 . . . . 66 L QD2 . 17206 1 904 . 1 1 66 66 LEU HG H 1 1.877 0.000 . 1 . . . . 66 L HG . 17206 1 905 . 1 1 66 66 LEU C C 13 173.977 0.000 . 1 . . . . 66 L C . 17206 1 906 . 1 1 66 66 LEU CA C 13 52.770 0.023 . 1 . . . . 66 L CA . 17206 1 907 . 1 1 66 66 LEU CB C 13 43.086 0.000 . 1 . . . . 66 L CB . 17206 1 908 . 1 1 66 66 LEU CD1 C 13 27.278 0.060 . 2 . . . . 66 L CD1 . 17206 1 909 . 1 1 66 66 LEU CD2 C 13 23.628 0.000 . 2 . . . . 66 L CD2 . 17206 1 910 . 1 1 66 66 LEU CG C 13 25.695 0.000 . 1 . . . . 66 L CG . 17206 1 911 . 1 1 66 66 LEU N N 15 117.033 0.022 . 1 . . . . 66 L N . 17206 1 912 . 1 1 67 67 PHE H H 1 7.324 0.002 . 1 . . . . 67 F H . 17206 1 913 . 1 1 67 67 PHE HA H 1 4.398 0.002 . 1 . . . . 67 F HA . 17206 1 914 . 1 1 67 67 PHE HB2 H 1 2.749 0.003 . 2 . . . . 67 F HB2 . 17206 1 915 . 1 1 67 67 PHE HB3 H 1 2.900 0.015 . 2 . . . . 67 F HB3 . 17206 1 916 . 1 1 67 67 PHE HD1 H 1 7.189 0.001 . 3 . . . . 67 F QD . 17206 1 917 . 1 1 67 67 PHE HD2 H 1 7.189 0.001 . 3 . . . . 67 F QD . 17206 1 918 . 1 1 67 67 PHE HE1 H 1 7.370 0.002 . 3 . . . . 67 F QE . 17206 1 919 . 1 1 67 67 PHE HE2 H 1 7.370 0.002 . 3 . . . . 67 F QE . 17206 1 920 . 1 1 67 67 PHE HZ H 1 7.324 0.001 . 1 . . . . 67 F HZ . 17206 1 921 . 1 1 67 67 PHE CA C 13 59.555 0.021 . 1 . . . . 67 F CA . 17206 1 922 . 1 1 67 67 PHE CB C 13 42.124 0.010 . 1 . . . . 67 F CB . 17206 1 923 . 1 1 67 67 PHE CD1 C 13 132.195 0.041 . 3 . . . . 67 F CD1 . 17206 1 924 . 1 1 67 67 PHE CD2 C 13 132.195 0.041 . 3 . . . . 67 F CD2 . 17206 1 925 . 1 1 67 67 PHE CE1 C 13 132.011 0.045 . 3 . . . . 67 F CE1 . 17206 1 926 . 1 1 67 67 PHE CE2 C 13 132.011 0.045 . 3 . . . . 67 F CE2 . 17206 1 927 . 1 1 67 67 PHE CZ C 13 130.422 0.000 . 1 . . . . 67 F CZ . 17206 1 928 . 1 1 67 67 PHE N N 15 124.611 0.035 . 1 . . . . 67 F N . 17206 1 stop_ save_