data_27781 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27781 _Entry.Title ; NMR assignment of free 1H, 15N and 13C-Grb2-SH2 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-11 _Entry.Accession_date 2019-02-11 _Entry.Last_release_date 2019-02-11 _Entry.Original_release_date 2019-02-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Src Homology 2 Domain (SH2) of Growth factor receptor-bound protein 2 (Grb2) at sodium phosphate buffer pH 7.0.' _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.ORCID _Entry_author.Entry_ID 1 Karoline Sanches . . . . 27781 2 Icaro Caruso . P. . . 27781 3 Fabio Almeida . CL . . 27781 4 Fernando Melo . A. . . 27781 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Multiuser Center for Biomolecular Innovation (CMIB)' . 27781 2 . 'National Center of Nuclear Magnetic Resonance (CNRMN)' . 27781 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27781 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 414 27781 '15N chemical shifts' 81 27781 '1H chemical shifts' 633 27781 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-09-23 2019-02-11 update BMRB 'update entry citation' 27781 1 . . 2019-05-07 2019-02-11 original author 'original release' 27781 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11055 'NMR structure of Grb2 SH2 domain complexed with the inhibitor' 27781 PDB 1BM2 'Complex With Cyclo-[n-Alpha-Acetyl-L-Thi Alysyl-O-Phosphotyrosyl-Valyl-Asparagyl-Valyl-Prolyl] (Pkf273-791)' 27781 PDB 1BMB 'Complex With KpfyVnvef' 27781 PDB 1FHS 'The three-dimensional solution structure of the Src homology domain-2 of the growth factor receptor-bound protein-2 in pH 5.3' 27781 PDB 1FYR 'Crystal structure complex with AC-PYVNV' 27781 PDB 1JYQ 'Complexed with mAZ-pY-(alpha Me)pY-N-NH2 peptide inhibitor' 27781 PDB 1JYR 'Complexed with a Phosphorylated Peptide' 27781 PDB 1JYU 'Complexed with PSpYVNVQN' 27781 PDB 1QG1 'complexed with a Shc-derived phosphotyrosine (pTyr)-containing peptide' 27781 PDB 1TZE 'Complexed with KFPPYVNC-NH2' 27781 PDB 1ZFP 'Complexed with the inhibitor 2-Abz-EpYINQ-NH2' 27781 PDB 2AOA 'Complexed with a potent non-phosphorus-containing macrocyclic peptide mimetic' 27781 PDB 2H46 'Complexed with AcNH-pTyr-Val-Asn-NH(2)' 27781 PDB 2H5K 'Complexed with Ac-NH-pTyr-Val-Asn-NH2' 27781 PDB 2HUW 'Complexed with cyclopropane-derived ligand' 27781 PDB 3C7I 'Complexed with FPTVN' 27781 PDB 3IMD 'Complexed with Ac-pY-Q-N-NH2' 27781 PDB 3IMJ 'Complexed with Ac-pTyr-Ile-Asn-NH2' 27781 PDB 3IN7 'Complexed with Ac-pY-Q-N-NH2' 27781 PDB 3KFJ 'Complexed with Ac-pY-E-N-NH2' 27781 PDB 3MXC 'Complexed with AICD peptide' 27781 PDB 3N7Y 'Complexed with 20-Membered Macrocyclic Ligand Having the Sequence pYVNV' 27781 PDB 3N84 'Complexed with a 23-Membered Macrocyclic Ligand Having the Sequence pYVNVP' 27781 PDB 3N8M 'Complexed with pYVNVP' 27781 PDB 3OV1 'Complexed with a pYXN-Derived Tripeptide' 27781 PDB 3S8L 'Complexed with Ac-pTyr-Xaa-Asn' 27781 PDB 3WA4 'Complexed with CD28-derived peptide' 27781 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27781 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31028611 _Citation.Full_citation . _Citation.Title ; NMR assignment of free 1H, 15N and 13C-Grb2-SH2 domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 2 _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 295 _Citation.Page_last 298 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Karoline Sanches . . . . 27781 1 2 Icaro Caruso . P. . . 27781 1 3 Fabio Almeida . CL . . 27781 1 4 Fernando Melo . A. . . 27781 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Grb2 27781 1 NMR 27781 1 SH2 27781 1 Solution 27781 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27781 _Assembly.ID 1 _Assembly.Name Grb2-SH2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _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 'SH2 domain' 1 $SH2-Grb2 A . yes native no no . . . 27781 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH2-Grb2 _Entity.Sf_category entity _Entity.Sf_framecode SH2-Grb2 _Entity.Entry_ID 27781 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH2-Grb2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHMKPHPWFFGK IPRAKAEEMLSKQRHDGAFL IRESESAPGDFSLSVKFGND VQHFKVLRDGAGKYFLWVVK FNSLNELVDYHRSTSVSRNQ QIFLRD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-10 represent a non-native affinity tag. In the manuscript residue 1 start at MKPH.... ; _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 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'The Grb2-SH2 domain is a key factor in signaling pathways, making specific recognition of phosphotyrosines in partner proteins.' 27781 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 -9 MET . 27781 1 2 -8 GLY . 27781 1 3 -7 SER . 27781 1 4 -6 SER . 27781 1 5 -5 HIS . 27781 1 6 -4 HIS . 27781 1 7 -3 HIS . 27781 1 8 -2 HIS . 27781 1 9 -1 HIS . 27781 1 10 0 HIS . 27781 1 11 1 MET . 27781 1 12 2 LYS . 27781 1 13 3 PRO . 27781 1 14 4 HIS . 27781 1 15 5 PRO . 27781 1 16 6 TRP . 27781 1 17 7 PHE . 27781 1 18 8 PHE . 27781 1 19 9 GLY . 27781 1 20 10 LYS . 27781 1 21 11 ILE . 27781 1 22 12 PRO . 27781 1 23 13 ARG . 27781 1 24 14 ALA . 27781 1 25 15 LYS . 27781 1 26 16 ALA . 27781 1 27 17 GLU . 27781 1 28 18 GLU . 27781 1 29 19 MET . 27781 1 30 20 LEU . 27781 1 31 21 SER . 27781 1 32 22 LYS . 27781 1 33 23 GLN . 27781 1 34 24 ARG . 27781 1 35 25 HIS . 27781 1 36 26 ASP . 27781 1 37 27 GLY . 27781 1 38 28 ALA . 27781 1 39 29 PHE . 27781 1 40 30 LEU . 27781 1 41 31 ILE . 27781 1 42 32 ARG . 27781 1 43 33 GLU . 27781 1 44 34 SER . 27781 1 45 35 GLU . 27781 1 46 36 SER . 27781 1 47 37 ALA . 27781 1 48 38 PRO . 27781 1 49 39 GLY . 27781 1 50 40 ASP . 27781 1 51 41 PHE . 27781 1 52 42 SER . 27781 1 53 43 LEU . 27781 1 54 44 SER . 27781 1 55 45 VAL . 27781 1 56 46 LYS . 27781 1 57 47 PHE . 27781 1 58 48 GLY . 27781 1 59 49 ASN . 27781 1 60 50 ASP . 27781 1 61 51 VAL . 27781 1 62 52 GLN . 27781 1 63 53 HIS . 27781 1 64 54 PHE . 27781 1 65 55 LYS . 27781 1 66 56 VAL . 27781 1 67 57 LEU . 27781 1 68 58 ARG . 27781 1 69 59 ASP . 27781 1 70 60 GLY . 27781 1 71 61 ALA . 27781 1 72 62 GLY . 27781 1 73 63 LYS . 27781 1 74 64 TYR . 27781 1 75 65 PHE . 27781 1 76 66 LEU . 27781 1 77 67 TRP . 27781 1 78 68 VAL . 27781 1 79 69 VAL . 27781 1 80 70 LYS . 27781 1 81 71 PHE . 27781 1 82 72 ASN . 27781 1 83 73 SER . 27781 1 84 74 LEU . 27781 1 85 75 ASN . 27781 1 86 76 GLU . 27781 1 87 77 LEU . 27781 1 88 78 VAL . 27781 1 89 79 ASP . 27781 1 90 80 TYR . 27781 1 91 81 HIS . 27781 1 92 82 ARG . 27781 1 93 83 SER . 27781 1 94 84 THR . 27781 1 95 85 SER . 27781 1 96 86 VAL . 27781 1 97 87 SER . 27781 1 98 88 ARG . 27781 1 99 89 ASN . 27781 1 100 90 GLN . 27781 1 101 91 GLN . 27781 1 102 92 ILE . 27781 1 103 93 PHE . 27781 1 104 94 LEU . 27781 1 105 95 ARG . 27781 1 106 96 ASP . 27781 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27781 1 . GLY 2 2 27781 1 . SER 3 3 27781 1 . SER 4 4 27781 1 . HIS 5 5 27781 1 . HIS 6 6 27781 1 . HIS 7 7 27781 1 . HIS 8 8 27781 1 . HIS 9 9 27781 1 . HIS 10 10 27781 1 . MET 11 11 27781 1 . LYS 12 12 27781 1 . PRO 13 13 27781 1 . HIS 14 14 27781 1 . PRO 15 15 27781 1 . TRP 16 16 27781 1 . PHE 17 17 27781 1 . PHE 18 18 27781 1 . GLY 19 19 27781 1 . LYS 20 20 27781 1 . ILE 21 21 27781 1 . PRO 22 22 27781 1 . ARG 23 23 27781 1 . ALA 24 24 27781 1 . LYS 25 25 27781 1 . ALA 26 26 27781 1 . GLU 27 27 27781 1 . GLU 28 28 27781 1 . MET 29 29 27781 1 . LEU 30 30 27781 1 . SER 31 31 27781 1 . LYS 32 32 27781 1 . GLN 33 33 27781 1 . ARG 34 34 27781 1 . HIS 35 35 27781 1 . ASP 36 36 27781 1 . GLY 37 37 27781 1 . ALA 38 38 27781 1 . PHE 39 39 27781 1 . LEU 40 40 27781 1 . ILE 41 41 27781 1 . ARG 42 42 27781 1 . GLU 43 43 27781 1 . SER 44 44 27781 1 . GLU 45 45 27781 1 . SER 46 46 27781 1 . ALA 47 47 27781 1 . PRO 48 48 27781 1 . GLY 49 49 27781 1 . ASP 50 50 27781 1 . PHE 51 51 27781 1 . SER 52 52 27781 1 . LEU 53 53 27781 1 . SER 54 54 27781 1 . VAL 55 55 27781 1 . LYS 56 56 27781 1 . PHE 57 57 27781 1 . GLY 58 58 27781 1 . ASN 59 59 27781 1 . ASP 60 60 27781 1 . VAL 61 61 27781 1 . GLN 62 62 27781 1 . HIS 63 63 27781 1 . PHE 64 64 27781 1 . LYS 65 65 27781 1 . VAL 66 66 27781 1 . LEU 67 67 27781 1 . ARG 68 68 27781 1 . ASP 69 69 27781 1 . GLY 70 70 27781 1 . ALA 71 71 27781 1 . GLY 72 72 27781 1 . LYS 73 73 27781 1 . TYR 74 74 27781 1 . PHE 75 75 27781 1 . LEU 76 76 27781 1 . TRP 77 77 27781 1 . VAL 78 78 27781 1 . VAL 79 79 27781 1 . LYS 80 80 27781 1 . PHE 81 81 27781 1 . ASN 82 82 27781 1 . SER 83 83 27781 1 . LEU 84 84 27781 1 . ASN 85 85 27781 1 . GLU 86 86 27781 1 . LEU 87 87 27781 1 . VAL 88 88 27781 1 . ASP 89 89 27781 1 . TYR 90 90 27781 1 . HIS 91 91 27781 1 . ARG 92 92 27781 1 . SER 93 93 27781 1 . THR 94 94 27781 1 . SER 95 95 27781 1 . VAL 96 96 27781 1 . SER 97 97 27781 1 . ARG 98 98 27781 1 . ASN 99 99 27781 1 . GLN 100 100 27781 1 . GLN 101 101 27781 1 . ILE 102 102 27781 1 . PHE 103 103 27781 1 . LEU 104 104 27781 1 . ARG 105 105 27781 1 . ASP 106 106 27781 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 27781 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SH2-Grb2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27781 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 27781 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SH2-Grb2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET 33' . . . 27781 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27781 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SH2-Grb2 '[U-13C; U-15N]' . . 1 $SH2-Grb2 . . 350 . . mM . . . . 27781 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27781 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 27781 1 4 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 27781 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27781 1 6 'sodium azide' 'natural abundance' . . . . . . 5 . . mM . . . . 27781 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27781 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27781 1 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 27781 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 27781 1 pH 7 . pH 27781 1 pressure 1 . atm 27781 1 temperature 273 . K 27781 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27781 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27781 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27781 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 27781 _Software.ID 2 _Software.Type . _Software.Name CCPN_Analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details Academic loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . https://www.ccpn.ac.uk/ 27781 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27781 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27781 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5 pl7' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27781 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27781 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 27781 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance IIIHD' _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 27781 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27781 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 27781 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27781 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 IIIHD' . 600 . . . 27781 1 2 spectrometer_2 Bruker 'Avance III' . 800 . . . 27781 1 3 spectrometer_3 Bruker 'Avance IIIHD' . 900 . . . 27781 1 4 spectrometer_4 Bruker 'Avance IIIHD' . 700 . . . 27781 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 27781 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27781 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27781 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 27781 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27781 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 27781 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27781 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27781 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27781 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27781 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 27781 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27781 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27781 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27781 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27781 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 27781 1 H 1 water protons . . . . ppm 4.7 external direct 1.000 . . . . . 27781 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 27781 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27781 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27781 1 2 '2D 1H-13C HSQC' . . . 27781 1 5 '3D HNCO' . . . 27781 1 9 '3D 1H-15N NOESY' . . . 27781 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.446 0.009 . 1 . . . . . -9 MET H . 27781 1 2 . 1 1 1 1 MET HE1 H 1 2.061 0.000 . 1 . . . . . -9 MET HE1 . 27781 1 3 . 1 1 1 1 MET HE2 H 1 2.061 0.000 . 1 . . . . . -9 MET HE2 . 27781 1 4 . 1 1 1 1 MET HE3 H 1 2.061 0.000 . 1 . . . . . -9 MET HE3 . 27781 1 5 . 1 1 1 1 MET CE C 13 16.917 0.000 . 1 . . . . . -9 MET CE . 27781 1 6 . 1 1 1 1 MET N N 15 117.752 0.037 . 1 . . . . . -9 MET N . 27781 1 7 . 1 1 2 2 GLY HA2 H 1 3.747 0.000 . 1 . . . . . -8 GLY HA2 . 27781 1 8 . 1 1 2 2 GLY HA3 H 1 3.747 0.000 . 1 . . . . . -8 GLY HA3 . 27781 1 9 . 1 1 2 2 GLY CA C 13 43.867 0.000 . 1 . . . . . -8 GLY CA . 27781 1 10 . 1 1 4 4 SER HA H 1 3.956 0.000 . 1 . . . . . -6 SER HA . 27781 1 11 . 1 1 4 4 SER HB2 H 1 3.534 0.000 . 1 . . . . . -6 SER HB2 . 27781 1 12 . 1 1 4 4 SER HB3 H 1 3.534 0.000 . 1 . . . . . -6 SER HB3 . 27781 1 13 . 1 1 4 4 SER CA C 13 56.929 0.000 . 1 . . . . . -6 SER CA . 27781 1 14 . 1 1 4 4 SER CB C 13 63.424 0.000 . 1 . . . . . -6 SER CB . 27781 1 15 . 1 1 11 11 MET HA H 1 4.393 0.049 . 1 . . . . . 1 MET HA . 27781 1 16 . 1 1 11 11 MET HB2 H 1 1.865 0.024 . 2 . . . . . 1 MET HB2 . 27781 1 17 . 1 1 11 11 MET HB3 H 1 1.789 0.000 . 2 . . . . . 1 MET HB3 . 27781 1 18 . 1 1 11 11 MET HG2 H 1 2.285 0.005 . 2 . . . . . 1 MET HG2 . 27781 1 19 . 1 1 11 11 MET HG3 H 1 2.329 0.000 . 2 . . . . . 1 MET HG3 . 27781 1 20 . 1 1 11 11 MET C C 13 175.645 0.000 . 1 . . . . . 1 MET C . 27781 1 21 . 1 1 11 11 MET CA C 13 55.382 0.064 . 1 . . . . . 1 MET CA . 27781 1 22 . 1 1 11 11 MET CB C 13 32.919 0.006 . 1 . . . . . 1 MET CB . 27781 1 23 . 1 1 11 11 MET CG C 13 31.916 0.000 . 1 . . . . . 1 MET CG . 27781 1 24 . 1 1 11 11 MET CE C 13 17.147 0.074 . 1 . . . . . 1 MET CE . 27781 1 25 . 1 1 12 12 LYS H H 1 8.104 0.009 . 1 . . . . . 2 LYS H . 27781 1 26 . 1 1 12 12 LYS CA C 13 54.651 0.000 . 1 . . . . . 2 LYS CA . 27781 1 27 . 1 1 12 12 LYS CB C 13 32.411 0.000 . 1 . . . . . 2 LYS CB . 27781 1 28 . 1 1 12 12 LYS N N 15 123.749 0.012 . 1 . . . . . 2 LYS N . 27781 1 29 . 1 1 13 13 PRO HA H 1 4.195 0.044 . 1 . . . . . 3 PRO HA . 27781 1 30 . 1 1 13 13 PRO HB2 H 1 2.004 0.052 . 2 . . . . . 3 PRO HB2 . 27781 1 31 . 1 1 13 13 PRO HB3 H 1 1.623 0.045 . 2 . . . . . 3 PRO HB3 . 27781 1 32 . 1 1 13 13 PRO HG2 H 1 1.814 0.000 . 2 . . . . . 3 PRO HG2 . 27781 1 33 . 1 1 13 13 PRO HG3 H 1 1.780 0.000 . 2 . . . . . 3 PRO HG3 . 27781 1 34 . 1 1 13 13 PRO HD2 H 1 3.603 0.013 . 2 . . . . . 3 PRO HD2 . 27781 1 35 . 1 1 13 13 PRO HD3 H 1 3.414 0.000 . 2 . . . . . 3 PRO HD3 . 27781 1 36 . 1 1 13 13 PRO CA C 13 63.004 0.125 . 1 . . . . . 3 PRO CA . 27781 1 37 . 1 1 13 13 PRO CB C 13 31.718 0.088 . 1 . . . . . 3 PRO CB . 27781 1 38 . 1 1 13 13 PRO CG C 13 27.524 0.175 . 1 . . . . . 3 PRO CG . 27781 1 39 . 1 1 13 13 PRO CD C 13 50.772 0.133 . 1 . . . . . 3 PRO CD . 27781 1 40 . 1 1 14 14 HIS H H 1 7.863 0.005 . 1 . . . . . 4 HIS H . 27781 1 41 . 1 1 14 14 HIS HA H 1 4.324 0.000 . 1 . . . . . 4 HIS HA . 27781 1 42 . 1 1 14 14 HIS HB2 H 1 1.717 0.000 . 2 . . . . . 4 HIS HB2 . 27781 1 43 . 1 1 14 14 HIS HB3 H 1 1.556 0.004 . 2 . . . . . 4 HIS HB3 . 27781 1 44 . 1 1 14 14 HIS HD2 H 1 6.676 0.009 . 1 . . . . . 4 HIS HD2 . 27781 1 45 . 1 1 14 14 HIS HE1 H 1 7.308 0.008 . 1 . . . . . 4 HIS HE1 . 27781 1 46 . 1 1 14 14 HIS C C 13 176.139 0.000 . 1 . . . . . 4 HIS C . 27781 1 47 . 1 1 14 14 HIS CA C 13 53.870 0.018 . 1 . . . . . 4 HIS CA . 27781 1 48 . 1 1 14 14 HIS CB C 13 29.673 0.040 . 1 . . . . . 4 HIS CB . 27781 1 49 . 1 1 14 14 HIS CD2 C 13 120.663 0.078 . 1 . . . . . 4 HIS CD2 . 27781 1 50 . 1 1 14 14 HIS CE1 C 13 137.467 0.000 . 1 . . . . . 4 HIS CE1 . 27781 1 51 . 1 1 14 14 HIS N N 15 119.085 0.121 . 1 . . . . . 4 HIS N . 27781 1 52 . 1 1 15 15 PRO HA H 1 4.751 0.029 . 1 . . . . . 5 PRO HA . 27781 1 53 . 1 1 15 15 PRO HB2 H 1 1.966 0.000 . 2 . . . . . 5 PRO HB2 . 27781 1 54 . 1 1 15 15 PRO HB3 H 1 1.598 0.000 . 2 . . . . . 5 PRO HB3 . 27781 1 55 . 1 1 15 15 PRO HG2 H 1 1.830 0.000 . 2 . . . . . 5 PRO HG2 . 27781 1 56 . 1 1 15 15 PRO HG3 H 1 1.784 0.000 . 2 . . . . . 5 PRO HG3 . 27781 1 57 . 1 1 15 15 PRO HD2 H 1 3.509 0.000 . 2 . . . . . 5 PRO HD2 . 27781 1 58 . 1 1 15 15 PRO HD3 H 1 3.455 0.000 . 2 . . . . . 5 PRO HD3 . 27781 1 59 . 1 1 15 15 PRO CA C 13 62.925 0.000 . 1 . . . . . 5 PRO CA . 27781 1 60 . 1 1 15 15 PRO CB C 13 31.831 0.038 . 1 . . . . . 5 PRO CB . 27781 1 61 . 1 1 15 15 PRO CG C 13 27.620 0.007 . 1 . . . . . 5 PRO CG . 27781 1 62 . 1 1 15 15 PRO CD C 13 50.317 0.000 . 1 . . . . . 5 PRO CD . 27781 1 63 . 1 1 16 16 TRP H H 1 6.337 0.004 . 1 . . . . . 6 TRP H . 27781 1 64 . 1 1 16 16 TRP HD1 H 1 7.551 0.005 . 1 . . . . . 6 TRP HD1 . 27781 1 65 . 1 1 16 16 TRP HE1 H 1 10.646 0.011 . 1 . . . . . 6 TRP HE1 . 27781 1 66 . 1 1 16 16 TRP HZ2 H 1 7.134 0.011 . 1 . . . . . 6 TRP HZ2 . 27781 1 67 . 1 1 16 16 TRP HH2 H 1 6.454 0.004 . 1 . . . . . 6 TRP HH2 . 27781 1 68 . 1 1 16 16 TRP CD1 C 13 129.153 0.068 . 1 . . . . . 6 TRP CD1 . 27781 1 69 . 1 1 16 16 TRP CZ2 C 13 114.324 0.015 . 1 . . . . . 6 TRP CZ2 . 27781 1 70 . 1 1 16 16 TRP CH2 C 13 123.081 0.035 . 1 . . . . . 6 TRP CH2 . 27781 1 71 . 1 1 16 16 TRP N N 15 111.007 0.014 . 1 . . . . . 6 TRP N . 27781 1 72 . 1 1 16 16 TRP NE1 N 15 131.490 0.039 . 1 . . . . . 6 TRP NE1 . 27781 1 73 . 1 1 17 17 PHE HA H 1 5.258 0.015 . 1 . . . . . 7 PHE HA . 27781 1 74 . 1 1 17 17 PHE HB2 H 1 2.741 0.007 . 2 . . . . . 7 PHE HB2 . 27781 1 75 . 1 1 17 17 PHE HB3 H 1 2.450 0.005 . 2 . . . . . 7 PHE HB3 . 27781 1 76 . 1 1 17 17 PHE HD1 H 1 7.295 0.004 . 1 . . . . . 7 PHE HD1 . 27781 1 77 . 1 1 17 17 PHE HD2 H 1 7.295 0.004 . 1 . . . . . 7 PHE HD2 . 27781 1 78 . 1 1 17 17 PHE HE1 H 1 7.061 0.003 . 1 . . . . . 7 PHE HE1 . 27781 1 79 . 1 1 17 17 PHE HE2 H 1 7.061 0.003 . 1 . . . . . 7 PHE HE2 . 27781 1 80 . 1 1 17 17 PHE C C 13 175.024 0.000 . 1 . . . . . 7 PHE C . 27781 1 81 . 1 1 17 17 PHE CA C 13 58.127 0.058 . 1 . . . . . 7 PHE CA . 27781 1 82 . 1 1 17 17 PHE CB C 13 38.970 0.089 . 1 . . . . . 7 PHE CB . 27781 1 83 . 1 1 17 17 PHE CD1 C 13 130.625 0.000 . 1 . . . . . 7 PHE CD1 . 27781 1 84 . 1 1 17 17 PHE CD2 C 13 130.625 0.000 . 1 . . . . . 7 PHE CD2 . 27781 1 85 . 1 1 17 17 PHE CE1 C 13 130.495 0.012 . 1 . . . . . 7 PHE CE1 . 27781 1 86 . 1 1 17 17 PHE CE2 C 13 130.495 0.012 . 1 . . . . . 7 PHE CE2 . 27781 1 87 . 1 1 18 18 PHE H H 1 8.546 0.037 . 1 . . . . . 8 PHE H . 27781 1 88 . 1 1 18 18 PHE HA H 1 4.125 0.016 . 1 . . . . . 8 PHE HA . 27781 1 89 . 1 1 18 18 PHE HB2 H 1 2.540 0.005 . 2 . . . . . 8 PHE HB2 . 27781 1 90 . 1 1 18 18 PHE HB3 H 1 2.487 0.001 . 2 . . . . . 8 PHE HB3 . 27781 1 91 . 1 1 18 18 PHE HD1 H 1 6.871 0.007 . 1 . . . . . 8 PHE HD1 . 27781 1 92 . 1 1 18 18 PHE HD2 H 1 6.871 0.007 . 1 . . . . . 8 PHE HD2 . 27781 1 93 . 1 1 18 18 PHE CA C 13 58.189 0.000 . 1 . . . . . 8 PHE CA . 27781 1 94 . 1 1 18 18 PHE CB C 13 40.506 0.058 . 1 . . . . . 8 PHE CB . 27781 1 95 . 1 1 18 18 PHE CD1 C 13 132.416 0.137 . 1 . . . . . 8 PHE CD1 . 27781 1 96 . 1 1 18 18 PHE CD2 C 13 132.416 0.137 . 1 . . . . . 8 PHE CD2 . 27781 1 97 . 1 1 18 18 PHE N N 15 127.011 0.091 . 1 . . . . . 8 PHE N . 27781 1 98 . 1 1 19 19 GLY H H 1 5.598 0.033 . 1 . . . . . 9 GLY H . 27781 1 99 . 1 1 19 19 GLY HA2 H 1 3.792 0.021 . 2 . . . . . 9 GLY HA2 . 27781 1 100 . 1 1 19 19 GLY HA3 H 1 3.574 0.000 . 2 . . . . . 9 GLY HA3 . 27781 1 101 . 1 1 19 19 GLY C C 13 174.372 0.000 . 1 . . . . . 9 GLY C . 27781 1 102 . 1 1 19 19 GLY CA C 13 46.771 0.111 . 1 . . . . . 9 GLY CA . 27781 1 103 . 1 1 19 19 GLY N N 15 104.135 0.049 . 1 . . . . . 9 GLY N . 27781 1 104 . 1 1 20 20 LYS H H 1 8.643 0.008 . 1 . . . . . 10 LYS H . 27781 1 105 . 1 1 20 20 LYS HA H 1 4.726 0.030 . 1 . . . . . 10 LYS HA . 27781 1 106 . 1 1 20 20 LYS HB2 H 1 1.712 0.016 . 1 . . . . . 10 LYS HB2 . 27781 1 107 . 1 1 20 20 LYS HG2 H 1 1.340 0.042 . 2 . . . . . 10 LYS HG2 . 27781 1 108 . 1 1 20 20 LYS HG3 H 1 1.107 0.011 . 2 . . . . . 10 LYS HG3 . 27781 1 109 . 1 1 20 20 LYS HD2 H 1 1.665 0.037 . 2 . . . . . 10 LYS HD2 . 27781 1 110 . 1 1 20 20 LYS HD3 H 1 1.716 0.023 . 2 . . . . . 10 LYS HD3 . 27781 1 111 . 1 1 20 20 LYS HE2 H 1 2.910 0.002 . 2 . . . . . 10 LYS HE2 . 27781 1 112 . 1 1 20 20 LYS HE3 H 1 2.734 0.000 . 2 . . . . . 10 LYS HE3 . 27781 1 113 . 1 1 20 20 LYS C C 13 175.763 0.005 . 1 . . . . . 10 LYS C . 27781 1 114 . 1 1 20 20 LYS CA C 13 56.168 0.056 . 1 . . . . . 10 LYS CA . 27781 1 115 . 1 1 20 20 LYS CB C 13 31.328 0.019 . 1 . . . . . 10 LYS CB . 27781 1 116 . 1 1 20 20 LYS CG C 13 24.860 0.018 . 1 . . . . . 10 LYS CG . 27781 1 117 . 1 1 20 20 LYS CD C 13 30.155 0.014 . 1 . . . . . 10 LYS CD . 27781 1 118 . 1 1 20 20 LYS CE C 13 41.963 0.007 . 1 . . . . . 10 LYS CE . 27781 1 119 . 1 1 20 20 LYS N N 15 126.617 0.071 . 1 . . . . . 10 LYS N . 27781 1 120 . 1 1 21 21 ILE H H 1 7.327 0.019 . 1 . . . . . 11 ILE H . 27781 1 121 . 1 1 21 21 ILE HA H 1 4.733 0.028 . 1 . . . . . 11 ILE HA . 27781 1 122 . 1 1 21 21 ILE HB H 1 1.692 0.023 . 1 . . . . . 11 ILE HB . 27781 1 123 . 1 1 21 21 ILE HG12 H 1 1.401 0.023 . 2 . . . . . 11 ILE HG12 . 27781 1 124 . 1 1 21 21 ILE HG13 H 1 0.960 0.016 . 2 . . . . . 11 ILE HG13 . 27781 1 125 . 1 1 21 21 ILE HG21 H 1 0.962 0.014 . 1 . . . . . 11 ILE HG21 . 27781 1 126 . 1 1 21 21 ILE HG22 H 1 0.962 0.014 . 1 . . . . . 11 ILE HG22 . 27781 1 127 . 1 1 21 21 ILE HG23 H 1 0.962 0.014 . 1 . . . . . 11 ILE HG23 . 27781 1 128 . 1 1 21 21 ILE HD11 H 1 0.617 0.015 . 1 . . . . . 11 ILE HD11 . 27781 1 129 . 1 1 21 21 ILE HD12 H 1 0.617 0.015 . 1 . . . . . 11 ILE HD12 . 27781 1 130 . 1 1 21 21 ILE HD13 H 1 0.617 0.015 . 1 . . . . . 11 ILE HD13 . 27781 1 131 . 1 1 21 21 ILE CA C 13 57.928 0.058 . 1 . . . . . 11 ILE CA . 27781 1 132 . 1 1 21 21 ILE CB C 13 40.256 0.081 . 1 . . . . . 11 ILE CB . 27781 1 133 . 1 1 21 21 ILE CG1 C 13 26.066 0.078 . 1 . . . . . 11 ILE CG1 . 27781 1 134 . 1 1 21 21 ILE CG2 C 13 18.238 0.074 . 1 . . . . . 11 ILE CG2 . 27781 1 135 . 1 1 21 21 ILE CD1 C 13 14.516 0.023 . 1 . . . . . 11 ILE CD1 . 27781 1 136 . 1 1 21 21 ILE N N 15 120.105 0.063 . 1 . . . . . 11 ILE N . 27781 1 137 . 1 1 22 22 PRO HA H 1 4.463 0.005 . 1 . . . . . 12 PRO HA . 27781 1 138 . 1 1 22 22 PRO HB2 H 1 2.485 0.019 . 2 . . . . . 12 PRO HB2 . 27781 1 139 . 1 1 22 22 PRO HB3 H 1 1.870 0.014 . 2 . . . . . 12 PRO HB3 . 27781 1 140 . 1 1 22 22 PRO HG2 H 1 2.088 0.024 . 2 . . . . . 12 PRO HG2 . 27781 1 141 . 1 1 22 22 PRO HG3 H 1 1.909 0.030 . 2 . . . . . 12 PRO HG3 . 27781 1 142 . 1 1 22 22 PRO HD2 H 1 3.899 0.019 . 2 . . . . . 12 PRO HD2 . 27781 1 143 . 1 1 22 22 PRO HD3 H 1 3.470 0.027 . 2 . . . . . 12 PRO HD3 . 27781 1 144 . 1 1 22 22 PRO C C 13 177.252 0.000 . 1 . . . . . 12 PRO C . 27781 1 145 . 1 1 22 22 PRO CA C 13 62.413 0.029 . 1 . . . . . 12 PRO CA . 27781 1 146 . 1 1 22 22 PRO CB C 13 32.910 0.058 . 1 . . . . . 12 PRO CB . 27781 1 147 . 1 1 22 22 PRO CG C 13 27.771 0.079 . 1 . . . . . 12 PRO CG . 27781 1 148 . 1 1 22 22 PRO CD C 13 51.123 0.028 . 1 . . . . . 12 PRO CD . 27781 1 149 . 1 1 23 23 ARG H H 1 8.991 0.038 . 1 . . . . . 13 ARG H . 27781 1 150 . 1 1 23 23 ARG HA H 1 3.355 0.026 . 1 . . . . . 13 ARG HA . 27781 1 151 . 1 1 23 23 ARG HB2 H 1 1.652 0.022 . 2 . . . . . 13 ARG HB2 . 27781 1 152 . 1 1 23 23 ARG HB3 H 1 1.630 0.037 . 2 . . . . . 13 ARG HB3 . 27781 1 153 . 1 1 23 23 ARG HG2 H 1 0.656 0.037 . 2 . . . . . 13 ARG HG2 . 27781 1 154 . 1 1 23 23 ARG HG3 H 1 1.065 0.011 . 2 . . . . . 13 ARG HG3 . 27781 1 155 . 1 1 23 23 ARG HD2 H 1 2.757 0.009 . 1 . . . . . 13 ARG HD2 . 27781 1 156 . 1 1 23 23 ARG HD3 H 1 2.757 0.009 . 1 . . . . . 13 ARG HD3 . 27781 1 157 . 1 1 23 23 ARG C C 13 178.095 0.000 . 1 . . . . . 13 ARG C . 27781 1 158 . 1 1 23 23 ARG CA C 13 60.831 0.039 . 1 . . . . . 13 ARG CA . 27781 1 159 . 1 1 23 23 ARG CB C 13 30.411 0.029 . 1 . . . . . 13 ARG CB . 27781 1 160 . 1 1 23 23 ARG CG C 13 27.319 0.078 . 1 . . . . . 13 ARG CG . 27781 1 161 . 1 1 23 23 ARG CD C 13 43.349 0.079 . 1 . . . . . 13 ARG CD . 27781 1 162 . 1 1 23 23 ARG N N 15 125.026 0.048 . 1 . . . . . 13 ARG N . 27781 1 163 . 1 1 24 24 ALA H H 1 8.901 0.008 . 1 . . . . . 14 ALA H . 27781 1 164 . 1 1 24 24 ALA HA H 1 4.088 0.058 . 1 . . . . . 14 ALA HA . 27781 1 165 . 1 1 24 24 ALA HB1 H 1 1.361 0.026 . 1 . . . . . 14 ALA HB1 . 27781 1 166 . 1 1 24 24 ALA HB2 H 1 1.361 0.026 . 1 . . . . . 14 ALA HB2 . 27781 1 167 . 1 1 24 24 ALA HB3 H 1 1.361 0.026 . 1 . . . . . 14 ALA HB3 . 27781 1 168 . 1 1 24 24 ALA C C 13 180.603 0.000 . 1 . . . . . 14 ALA C . 27781 1 169 . 1 1 24 24 ALA CA C 13 55.353 0.034 . 1 . . . . . 14 ALA CA . 27781 1 170 . 1 1 24 24 ALA CB C 13 18.450 0.061 . 1 . . . . . 14 ALA CB . 27781 1 171 . 1 1 24 24 ALA N N 15 117.959 0.067 . 1 . . . . . 14 ALA N . 27781 1 172 . 1 1 25 25 LYS H H 1 6.842 0.009 . 1 . . . . . 15 LYS H . 27781 1 173 . 1 1 25 25 LYS HA H 1 4.194 0.020 . 1 . . . . . 15 LYS HA . 27781 1 174 . 1 1 25 25 LYS HB2 H 1 1.875 0.027 . 2 . . . . . 15 LYS HB2 . 27781 1 175 . 1 1 25 25 LYS HB3 H 1 1.885 0.029 . 1 . . . . . 15 LYS HB3 . 27781 1 176 . 1 1 25 25 LYS HG2 H 1 1.418 0.018 . 1 . . . . . 15 LYS HG2 . 27781 1 177 . 1 1 25 25 LYS HG3 H 1 1.415 0.018 . 1 . . . . . 15 LYS HG3 . 27781 1 178 . 1 1 25 25 LYS HD2 H 1 1.642 0.016 . 1 . . . . . 15 LYS HD2 . 27781 1 179 . 1 1 25 25 LYS HD3 H 1 1.642 0.016 . 1 . . . . . 15 LYS HD3 . 27781 1 180 . 1 1 25 25 LYS HE2 H 1 2.899 0.010 . 2 . . . . . 15 LYS HE2 . 27781 1 181 . 1 1 25 25 LYS HE3 H 1 3.121 0.004 . 2 . . . . . 15 LYS HE3 . 27781 1 182 . 1 1 25 25 LYS C C 13 178.211 0.000 . 1 . . . . . 15 LYS C . 27781 1 183 . 1 1 25 25 LYS CA C 13 57.299 0.077 . 1 . . . . . 15 LYS CA . 27781 1 184 . 1 1 25 25 LYS CB C 13 31.550 0.082 . 1 . . . . . 15 LYS CB . 27781 1 185 . 1 1 25 25 LYS CG C 13 24.485 0.041 . 1 . . . . . 15 LYS CG . 27781 1 186 . 1 1 25 25 LYS CD C 13 28.056 0.014 . 1 . . . . . 15 LYS CD . 27781 1 187 . 1 1 25 25 LYS CE C 13 41.875 0.048 . 1 . . . . . 15 LYS CE . 27781 1 188 . 1 1 25 25 LYS N N 15 117.672 0.039 . 1 . . . . . 15 LYS N . 27781 1 189 . 1 1 26 26 ALA H H 1 7.787 0.013 . 1 . . . . . 16 ALA H . 27781 1 190 . 1 1 26 26 ALA HA H 1 3.853 0.047 . 1 . . . . . 16 ALA HA . 27781 1 191 . 1 1 26 26 ALA HB1 H 1 1.388 0.043 . 1 . . . . . 16 ALA HB1 . 27781 1 192 . 1 1 26 26 ALA HB2 H 1 1.388 0.043 . 1 . . . . . 16 ALA HB2 . 27781 1 193 . 1 1 26 26 ALA HB3 H 1 1.388 0.043 . 1 . . . . . 16 ALA HB3 . 27781 1 194 . 1 1 26 26 ALA C C 13 179.016 0.000 . 1 . . . . . 16 ALA C . 27781 1 195 . 1 1 26 26 ALA CA C 13 55.154 0.071 . 1 . . . . . 16 ALA CA . 27781 1 196 . 1 1 26 26 ALA CB C 13 18.310 0.026 . 1 . . . . . 16 ALA CB . 27781 1 197 . 1 1 26 26 ALA N N 15 121.847 0.093 . 1 . . . . . 16 ALA N . 27781 1 198 . 1 1 27 27 GLU H H 1 8.110 0.009 . 1 . . . . . 17 GLU H . 27781 1 199 . 1 1 27 27 GLU HA H 1 3.780 0.036 . 1 . . . . . 17 GLU HA . 27781 1 200 . 1 1 27 27 GLU HB2 H 1 2.076 0.039 . 2 . . . . . 17 GLU HB2 . 27781 1 201 . 1 1 27 27 GLU HB3 H 1 2.080 0.033 . 2 . . . . . 17 GLU HB3 . 27781 1 202 . 1 1 27 27 GLU HG2 H 1 2.654 0.036 . 2 . . . . . 17 GLU HG2 . 27781 1 203 . 1 1 27 27 GLU HG3 H 1 2.072 0.025 . 2 . . . . . 17 GLU HG3 . 27781 1 204 . 1 1 27 27 GLU C C 13 178.500 0.000 . 1 . . . . . 17 GLU C . 27781 1 205 . 1 1 27 27 GLU CA C 13 60.431 0.049 . 1 . . . . . 17 GLU CA . 27781 1 206 . 1 1 27 27 GLU CB C 13 28.533 0.103 . 1 . . . . . 17 GLU CB . 27781 1 207 . 1 1 27 27 GLU CG C 13 37.495 0.128 . 1 . . . . . 17 GLU CG . 27781 1 208 . 1 1 27 27 GLU N N 15 114.821 0.091 . 1 . . . . . 17 GLU N . 27781 1 209 . 1 1 28 28 GLU H H 1 7.815 0.015 . 1 . . . . . 18 GLU H . 27781 1 210 . 1 1 28 28 GLU HA H 1 3.918 0.029 . 1 . . . . . 18 GLU HA . 27781 1 211 . 1 1 28 28 GLU HB2 H 1 2.146 0.027 . 1 . . . . . 18 GLU HB2 . 27781 1 212 . 1 1 28 28 GLU HB3 H 1 2.083 0.039 . 1 . . . . . 18 GLU HB3 . 27781 1 213 . 1 1 28 28 GLU HG2 H 1 2.315 0.006 . 2 . . . . . 18 GLU HG2 . 27781 1 214 . 1 1 28 28 GLU HG3 H 1 2.066 0.034 . 2 . . . . . 18 GLU HG3 . 27781 1 215 . 1 1 28 28 GLU C C 13 179.289 0.000 . 1 . . . . . 18 GLU C . 27781 1 216 . 1 1 28 28 GLU CA C 13 59.732 0.029 . 1 . . . . . 18 GLU CA . 27781 1 217 . 1 1 28 28 GLU CB C 13 29.974 0.064 . 1 . . . . . 18 GLU CB . 27781 1 218 . 1 1 28 28 GLU CG C 13 36.113 0.073 . 1 . . . . . 18 GLU CG . 27781 1 219 . 1 1 28 28 GLU N N 15 121.311 0.032 . 1 . . . . . 18 GLU N . 27781 1 220 . 1 1 29 29 MET H H 1 8.102 0.011 . 1 . . . . . 19 MET H . 27781 1 221 . 1 1 29 29 MET HA H 1 3.945 0.037 . 1 . . . . . 19 MET HA . 27781 1 222 . 1 1 29 29 MET HB2 H 1 1.881 0.035 . 1 . . . . . 19 MET HB2 . 27781 1 223 . 1 1 29 29 MET HB3 H 1 1.880 0.031 . 1 . . . . . 19 MET HB3 . 27781 1 224 . 1 1 29 29 MET HG2 H 1 2.502 0.003 . 2 . . . . . 19 MET HG2 . 27781 1 225 . 1 1 29 29 MET HG3 H 1 2.321 0.002 . 2 . . . . . 19 MET HG3 . 27781 1 226 . 1 1 29 29 MET HE1 H 1 1.576 0.003 . 1 . . . . . 19 MET HE1 . 27781 1 227 . 1 1 29 29 MET HE2 H 1 1.576 0.003 . 1 . . . . . 19 MET HE2 . 27781 1 228 . 1 1 29 29 MET HE3 H 1 1.576 0.003 . 1 . . . . . 19 MET HE3 . 27781 1 229 . 1 1 29 29 MET C C 13 179.625 0.000 . 1 . . . . . 19 MET C . 27781 1 230 . 1 1 29 29 MET CA C 13 59.109 0.046 . 1 . . . . . 19 MET CA . 27781 1 231 . 1 1 29 29 MET CB C 13 33.237 0.102 . 1 . . . . . 19 MET CB . 27781 1 232 . 1 1 29 29 MET CG C 13 31.844 0.102 . 1 . . . . . 19 MET CG . 27781 1 233 . 1 1 29 29 MET CE C 13 16.864 0.055 . 1 . . . . . 19 MET CE . 27781 1 234 . 1 1 29 29 MET N N 15 117.119 0.045 . 1 . . . . . 19 MET N . 27781 1 235 . 1 1 30 30 LEU H H 1 7.989 0.008 . 1 . . . . . 20 LEU H . 27781 1 236 . 1 1 30 30 LEU HA H 1 3.973 0.014 . 1 . . . . . 20 LEU HA . 27781 1 237 . 1 1 30 30 LEU HB2 H 1 1.709 0.042 . 2 . . . . . 20 LEU HB2 . 27781 1 238 . 1 1 30 30 LEU HB3 H 1 1.069 0.018 . 2 . . . . . 20 LEU HB3 . 27781 1 239 . 1 1 30 30 LEU HG H 1 1.592 0.040 . 1 . . . . . 20 LEU HG . 27781 1 240 . 1 1 30 30 LEU HD11 H 1 0.570 0.029 . 2 . . . . . 20 LEU HD11 . 27781 1 241 . 1 1 30 30 LEU HD12 H 1 0.570 0.029 . 2 . . . . . 20 LEU HD12 . 27781 1 242 . 1 1 30 30 LEU HD13 H 1 0.570 0.029 . 2 . . . . . 20 LEU HD13 . 27781 1 243 . 1 1 30 30 LEU HD21 H 1 0.527 0.032 . 2 . . . . . 20 LEU HD21 . 27781 1 244 . 1 1 30 30 LEU HD22 H 1 0.527 0.032 . 2 . . . . . 20 LEU HD22 . 27781 1 245 . 1 1 30 30 LEU HD23 H 1 0.527 0.032 . 2 . . . . . 20 LEU HD23 . 27781 1 246 . 1 1 30 30 LEU CA C 13 57.101 0.063 . 1 . . . . . 20 LEU CA . 27781 1 247 . 1 1 30 30 LEU CB C 13 42.382 0.049 . 1 . . . . . 20 LEU CB . 27781 1 248 . 1 1 30 30 LEU CG C 13 27.244 0.023 . 1 . . . . . 20 LEU CG . 27781 1 249 . 1 1 30 30 LEU CD1 C 13 27.331 0.072 . 2 . . . . . 20 LEU CD1 . 27781 1 250 . 1 1 30 30 LEU CD2 C 13 22.299 0.024 . 2 . . . . . 20 LEU CD2 . 27781 1 251 . 1 1 30 30 LEU N N 15 118.033 0.059 . 1 . . . . . 20 LEU N . 27781 1 252 . 1 1 31 31 SER HA H 1 3.954 0.000 . 1 . . . . . 21 SER HA . 27781 1 253 . 1 1 31 31 SER HB2 H 1 3.940 0.045 . 1 . . . . . 21 SER HB2 . 27781 1 254 . 1 1 31 31 SER HB3 H 1 3.937 0.043 . 1 . . . . . 21 SER HB3 . 27781 1 255 . 1 1 31 31 SER C C 13 175.217 0.004 . 1 . . . . . 21 SER C . 27781 1 256 . 1 1 31 31 SER CA C 13 61.472 0.100 . 1 . . . . . 21 SER CA . 27781 1 257 . 1 1 31 31 SER CB C 13 62.907 0.125 . 1 . . . . . 21 SER CB . 27781 1 258 . 1 1 32 32 LYS H H 1 6.904 0.015 . 1 . . . . . 22 LYS H . 27781 1 259 . 1 1 32 32 LYS HA H 1 4.220 0.008 . 1 . . . . . 22 LYS HA . 27781 1 260 . 1 1 32 32 LYS HB2 H 1 1.913 0.012 . 2 . . . . . 22 LYS HB2 . 27781 1 261 . 1 1 32 32 LYS HB3 H 1 1.705 0.018 . 2 . . . . . 22 LYS HB3 . 27781 1 262 . 1 1 32 32 LYS HG2 H 1 1.492 0.006 . 1 . . . . . 22 LYS HG2 . 27781 1 263 . 1 1 32 32 LYS HG3 H 1 1.492 0.006 . 1 . . . . . 22 LYS HG3 . 27781 1 264 . 1 1 32 32 LYS HD2 H 1 1.631 0.029 . 1 . . . . . 22 LYS HD2 . 27781 1 265 . 1 1 32 32 LYS HD3 H 1 1.631 0.029 . 1 . . . . . 22 LYS HD3 . 27781 1 266 . 1 1 32 32 LYS HE2 H 1 2.901 0.005 . 1 . . . . . 22 LYS HE2 . 27781 1 267 . 1 1 32 32 LYS HE3 H 1 2.901 0.005 . 1 . . . . . 22 LYS HE3 . 27781 1 268 . 1 1 32 32 LYS C C 13 177.364 0.000 . 1 . . . . . 22 LYS C . 27781 1 269 . 1 1 32 32 LYS CA C 13 56.460 0.064 . 1 . . . . . 22 LYS CA . 27781 1 270 . 1 1 32 32 LYS CB C 13 33.069 0.116 . 1 . . . . . 22 LYS CB . 27781 1 271 . 1 1 32 32 LYS CG C 13 24.921 0.022 . 1 . . . . . 22 LYS CG . 27781 1 272 . 1 1 32 32 LYS CD C 13 28.982 0.013 . 1 . . . . . 22 LYS CD . 27781 1 273 . 1 1 32 32 LYS CE C 13 42.237 0.003 . 1 . . . . . 22 LYS CE . 27781 1 274 . 1 1 32 32 LYS N N 15 117.498 0.031 . 1 . . . . . 22 LYS N . 27781 1 275 . 1 1 33 33 GLN H H 1 7.467 0.011 . 1 . . . . . 23 GLN H . 27781 1 276 . 1 1 33 33 GLN HA H 1 4.233 0.000 . 1 . . . . . 23 GLN HA . 27781 1 277 . 1 1 33 33 GLN HB2 H 1 2.030 0.000 . 2 . . . . . 23 GLN HB2 . 27781 1 278 . 1 1 33 33 GLN HB3 H 1 1.930 0.000 . 2 . . . . . 23 GLN HB3 . 27781 1 279 . 1 1 33 33 GLN HG2 H 1 2.479 0.000 . 2 . . . . . 23 GLN HG2 . 27781 1 280 . 1 1 33 33 GLN HG3 H 1 2.342 0.010 . 2 . . . . . 23 GLN HG3 . 27781 1 281 . 1 1 33 33 GLN HE21 H 1 7.353 0.000 . 1 . . . . . 23 GLN HE21 . 27781 1 282 . 1 1 33 33 GLN HE22 H 1 6.948 0.000 . 1 . . . . . 23 GLN HE22 . 27781 1 283 . 1 1 33 33 GLN CA C 13 55.754 0.013 . 1 . . . . . 23 GLN CA . 27781 1 284 . 1 1 33 33 GLN CB C 13 28.396 0.111 . 1 . . . . . 23 GLN CB . 27781 1 285 . 1 1 33 33 GLN CG C 13 33.884 0.000 . 1 . . . . . 23 GLN CG . 27781 1 286 . 1 1 33 33 GLN N N 15 118.436 0.045 . 1 . . . . . 23 GLN N . 27781 1 287 . 1 1 33 33 GLN NE2 N 15 112.924 0.002 . 1 . . . . . 23 GLN NE2 . 27781 1 288 . 1 1 34 34 ARG HA H 1 4.236 0.000 . 1 . . . . . 24 ARG HA . 27781 1 289 . 1 1 34 34 ARG HB2 H 1 1.626 0.000 . 2 . . . . . 24 ARG HB2 . 27781 1 290 . 1 1 34 34 ARG HB3 H 1 1.805 0.000 . 2 . . . . . 24 ARG HB3 . 27781 1 291 . 1 1 34 34 ARG HG2 H 1 1.540 0.000 . 2 . . . . . 24 ARG HG2 . 27781 1 292 . 1 1 34 34 ARG HG3 H 1 1.445 0.000 . 2 . . . . . 24 ARG HG3 . 27781 1 293 . 1 1 34 34 ARG HD2 H 1 3.103 0.000 . 1 . . . . . 24 ARG HD2 . 27781 1 294 . 1 1 34 34 ARG HD3 H 1 3.103 0.000 . 1 . . . . . 24 ARG HD3 . 27781 1 295 . 1 1 34 34 ARG CA C 13 56.476 0.000 . 1 . . . . . 24 ARG CA . 27781 1 296 . 1 1 34 34 ARG CB C 13 30.592 0.012 . 1 . . . . . 24 ARG CB . 27781 1 297 . 1 1 34 34 ARG CG C 13 27.165 0.000 . 1 . . . . . 24 ARG CG . 27781 1 298 . 1 1 34 34 ARG CD C 13 42.836 0.000 . 1 . . . . . 24 ARG CD . 27781 1 299 . 1 1 35 35 HIS HE1 H 1 7.855 0.010 . 1 . . . . . 25 HIS HE1 . 27781 1 300 . 1 1 35 35 HIS C C 13 173.860 0.000 . 1 . . . . . 25 HIS C . 27781 1 301 . 1 1 35 35 HIS CE1 C 13 137.725 0.014 . 1 . . . . . 25 HIS CE1 . 27781 1 302 . 1 1 36 36 ASP H H 1 8.537 0.018 . 1 . . . . . 26 ASP H . 27781 1 303 . 1 1 36 36 ASP HA H 1 4.547 0.038 . 1 . . . . . 26 ASP HA . 27781 1 304 . 1 1 36 36 ASP HB2 H 1 2.767 0.033 . 2 . . . . . 26 ASP HB2 . 27781 1 305 . 1 1 36 36 ASP HB3 H 1 2.794 0.038 . 1 . . . . . 26 ASP HB3 . 27781 1 306 . 1 1 36 36 ASP C C 13 178.258 0.000 . 1 . . . . . 26 ASP C . 27781 1 307 . 1 1 36 36 ASP CA C 13 55.708 0.022 . 1 . . . . . 26 ASP CA . 27781 1 308 . 1 1 36 36 ASP CB C 13 40.869 0.079 . 1 . . . . . 26 ASP CB . 27781 1 309 . 1 1 36 36 ASP N N 15 121.517 0.114 . 1 . . . . . 26 ASP N . 27781 1 310 . 1 1 37 37 GLY H H 1 9.517 0.009 . 1 . . . . . 27 GLY H . 27781 1 311 . 1 1 37 37 GLY HA2 H 1 4.782 0.003 . 2 . . . . . 27 GLY HA2 . 27781 1 312 . 1 1 37 37 GLY HA3 H 1 3.444 0.008 . 2 . . . . . 27 GLY HA3 . 27781 1 313 . 1 1 37 37 GLY C C 13 174.419 0.000 . 1 . . . . . 27 GLY C . 27781 1 314 . 1 1 37 37 GLY CA C 13 46.076 0.038 . 1 . . . . . 27 GLY CA . 27781 1 315 . 1 1 37 37 GLY N N 15 111.837 0.076 . 1 . . . . . 27 GLY N . 27781 1 316 . 1 1 38 38 ALA H H 1 7.293 0.011 . 1 . . . . . 28 ALA H . 27781 1 317 . 1 1 38 38 ALA HA H 1 4.699 0.027 . 1 . . . . . 28 ALA HA . 27781 1 318 . 1 1 38 38 ALA HB1 H 1 1.097 0.032 . 1 . . . . . 28 ALA HB1 . 27781 1 319 . 1 1 38 38 ALA HB2 H 1 1.097 0.032 . 1 . . . . . 28 ALA HB2 . 27781 1 320 . 1 1 38 38 ALA HB3 H 1 1.097 0.032 . 1 . . . . . 28 ALA HB3 . 27781 1 321 . 1 1 38 38 ALA C C 13 176.440 0.000 . 1 . . . . . 28 ALA C . 27781 1 322 . 1 1 38 38 ALA CA C 13 53.232 0.031 . 1 . . . . . 28 ALA CA . 27781 1 323 . 1 1 38 38 ALA CB C 13 18.072 0.039 . 1 . . . . . 28 ALA CB . 27781 1 324 . 1 1 38 38 ALA N N 15 124.300 0.173 . 1 . . . . . 28 ALA N . 27781 1 325 . 1 1 39 39 PHE H H 1 8.439 0.035 . 1 . . . . . 29 PHE H . 27781 1 326 . 1 1 39 39 PHE HA H 1 6.016 0.015 . 1 . . . . . 29 PHE HA . 27781 1 327 . 1 1 39 39 PHE HB2 H 1 3.072 0.027 . 2 . . . . . 29 PHE HB2 . 27781 1 328 . 1 1 39 39 PHE HB3 H 1 2.956 0.015 . 2 . . . . . 29 PHE HB3 . 27781 1 329 . 1 1 39 39 PHE HD1 H 1 7.531 0.030 . 1 . . . . . 29 PHE HD1 . 27781 1 330 . 1 1 39 39 PHE HD2 H 1 7.531 0.030 . 1 . . . . . 29 PHE HD2 . 27781 1 331 . 1 1 39 39 PHE HE1 H 1 6.985 0.008 . 1 . . . . . 29 PHE HE1 . 27781 1 332 . 1 1 39 39 PHE HE2 H 1 6.985 0.008 . 1 . . . . . 29 PHE HE2 . 27781 1 333 . 1 1 39 39 PHE HZ H 1 6.629 0.007 . 1 . . . . . 29 PHE HZ . 27781 1 334 . 1 1 39 39 PHE C C 13 172.975 0.000 . 1 . . . . . 29 PHE C . 27781 1 335 . 1 1 39 39 PHE CA C 13 56.400 0.078 . 1 . . . . . 29 PHE CA . 27781 1 336 . 1 1 39 39 PHE CB C 13 44.381 0.097 . 1 . . . . . 29 PHE CB . 27781 1 337 . 1 1 39 39 PHE CD1 C 13 129.296 0.036 . 1 . . . . . 29 PHE CD1 . 27781 1 338 . 1 1 39 39 PHE CD2 C 13 129.296 0.036 . 1 . . . . . 29 PHE CD2 . 27781 1 339 . 1 1 39 39 PHE CE1 C 13 132.552 0.026 . 1 . . . . . 29 PHE CE1 . 27781 1 340 . 1 1 39 39 PHE CE2 C 13 132.552 0.026 . 1 . . . . . 29 PHE CE2 . 27781 1 341 . 1 1 39 39 PHE CZ C 13 129.357 0.098 . 1 . . . . . 29 PHE CZ . 27781 1 342 . 1 1 39 39 PHE N N 15 117.744 0.075 . 1 . . . . . 29 PHE N . 27781 1 343 . 1 1 40 40 LEU H H 1 9.024 0.006 . 1 . . . . . 30 LEU H . 27781 1 344 . 1 1 40 40 LEU HA H 1 4.937 0.019 . 1 . . . . . 30 LEU HA . 27781 1 345 . 1 1 40 40 LEU HB2 H 1 1.855 0.041 . 1 . . . . . 30 LEU HB2 . 27781 1 346 . 1 1 40 40 LEU HB3 H 1 1.866 0.040 . 1 . . . . . 30 LEU HB3 . 27781 1 347 . 1 1 40 40 LEU HG H 1 1.618 0.042 . 1 . . . . . 30 LEU HG . 27781 1 348 . 1 1 40 40 LEU HD11 H 1 0.681 0.040 . 2 . . . . . 30 LEU HD11 . 27781 1 349 . 1 1 40 40 LEU HD12 H 1 0.681 0.040 . 2 . . . . . 30 LEU HD12 . 27781 1 350 . 1 1 40 40 LEU HD13 H 1 0.681 0.040 . 2 . . . . . 30 LEU HD13 . 27781 1 351 . 1 1 40 40 LEU HD21 H 1 0.327 0.017 . 2 . . . . . 30 LEU HD21 . 27781 1 352 . 1 1 40 40 LEU HD22 H 1 0.327 0.017 . 2 . . . . . 30 LEU HD22 . 27781 1 353 . 1 1 40 40 LEU HD23 H 1 0.327 0.017 . 2 . . . . . 30 LEU HD23 . 27781 1 354 . 1 1 40 40 LEU C C 13 175.304 0.000 . 1 . . . . . 30 LEU C . 27781 1 355 . 1 1 40 40 LEU CA C 13 54.978 0.061 . 1 . . . . . 30 LEU CA . 27781 1 356 . 1 1 40 40 LEU CB C 13 45.249 0.080 . 1 . . . . . 30 LEU CB . 27781 1 357 . 1 1 40 40 LEU CG C 13 25.519 0.113 . 1 . . . . . 30 LEU CG . 27781 1 358 . 1 1 40 40 LEU CD1 C 13 27.657 0.029 . 1 . . . . . 30 LEU CD1 . 27781 1 359 . 1 1 40 40 LEU CD2 C 13 27.616 0.000 . 1 . . . . . 30 LEU CD2 . 27781 1 360 . 1 1 40 40 LEU N N 15 113.943 0.096 . 1 . . . . . 30 LEU N . 27781 1 361 . 1 1 41 41 ILE H H 1 9.506 0.010 . 1 . . . . . 31 ILE H . 27781 1 362 . 1 1 41 41 ILE HA H 1 5.447 0.039 . 1 . . . . . 31 ILE HA . 27781 1 363 . 1 1 41 41 ILE HB H 1 2.200 0.011 . 1 . . . . . 31 ILE HB . 27781 1 364 . 1 1 41 41 ILE HG12 H 1 1.767 0.028 . 2 . . . . . 31 ILE HG12 . 27781 1 365 . 1 1 41 41 ILE HG13 H 1 1.257 0.008 . 2 . . . . . 31 ILE HG13 . 27781 1 366 . 1 1 41 41 ILE HG21 H 1 1.147 0.021 . 1 . . . . . 31 ILE HG21 . 27781 1 367 . 1 1 41 41 ILE HG22 H 1 1.147 0.021 . 1 . . . . . 31 ILE HG22 . 27781 1 368 . 1 1 41 41 ILE HG23 H 1 1.147 0.021 . 1 . . . . . 31 ILE HG23 . 27781 1 369 . 1 1 41 41 ILE HD11 H 1 0.632 0.037 . 1 . . . . . 31 ILE HD11 . 27781 1 370 . 1 1 41 41 ILE HD12 H 1 0.632 0.037 . 1 . . . . . 31 ILE HD12 . 27781 1 371 . 1 1 41 41 ILE HD13 H 1 0.632 0.037 . 1 . . . . . 31 ILE HD13 . 27781 1 372 . 1 1 41 41 ILE C C 13 173.291 0.000 . 1 . . . . . 31 ILE C . 27781 1 373 . 1 1 41 41 ILE CA C 13 60.377 0.106 . 1 . . . . . 31 ILE CA . 27781 1 374 . 1 1 41 41 ILE CB C 13 39.771 0.079 . 1 . . . . . 31 ILE CB . 27781 1 375 . 1 1 41 41 ILE CG1 C 13 29.504 0.051 . 1 . . . . . 31 ILE CG1 . 27781 1 376 . 1 1 41 41 ILE CG2 C 13 18.297 0.156 . 1 . . . . . 31 ILE CG2 . 27781 1 377 . 1 1 41 41 ILE CD1 C 13 12.907 0.053 . 1 . . . . . 31 ILE CD1 . 27781 1 378 . 1 1 41 41 ILE N N 15 119.754 0.055 . 1 . . . . . 31 ILE N . 27781 1 379 . 1 1 42 42 ARG H H 1 9.112 0.008 . 1 . . . . . 32 ARG H . 27781 1 380 . 1 1 42 42 ARG HA H 1 5.267 0.016 . 1 . . . . . 32 ARG HA . 27781 1 381 . 1 1 42 42 ARG HB2 H 1 2.119 0.011 . 2 . . . . . 32 ARG HB2 . 27781 1 382 . 1 1 42 42 ARG HB3 H 1 1.268 0.000 . 2 . . . . . 32 ARG HB3 . 27781 1 383 . 1 1 42 42 ARG HG2 H 1 1.435 0.000 . 1 . . . . . 32 ARG HG2 . 27781 1 384 . 1 1 42 42 ARG HG3 H 1 1.435 0.000 . 1 . . . . . 32 ARG HG3 . 27781 1 385 . 1 1 42 42 ARG HD2 H 1 3.221 0.000 . 1 . . . . . 32 ARG HD2 . 27781 1 386 . 1 1 42 42 ARG HD3 H 1 3.221 0.000 . 1 . . . . . 32 ARG HD3 . 27781 1 387 . 1 1 42 42 ARG C C 13 173.740 0.000 . 1 . . . . . 32 ARG C . 27781 1 388 . 1 1 42 42 ARG CA C 13 52.330 0.053 . 1 . . . . . 32 ARG CA . 27781 1 389 . 1 1 42 42 ARG CB C 13 34.023 0.117 . 1 . . . . . 32 ARG CB . 27781 1 390 . 1 1 42 42 ARG CG C 13 26.681 0.010 . 1 . . . . . 32 ARG CG . 27781 1 391 . 1 1 42 42 ARG CD C 13 43.659 0.000 . 1 . . . . . 32 ARG CD . 27781 1 392 . 1 1 42 42 ARG N N 15 123.287 0.051 . 1 . . . . . 32 ARG N . 27781 1 393 . 1 1 43 43 GLU H H 1 8.465 0.010 . 1 . . . . . 33 GLU H . 27781 1 394 . 1 1 43 43 GLU HA H 1 4.686 0.032 . 1 . . . . . 33 GLU HA . 27781 1 395 . 1 1 43 43 GLU HB2 H 1 1.803 0.042 . 1 . . . . . 33 GLU HB2 . 27781 1 396 . 1 1 43 43 GLU HB3 H 1 1.829 0.044 . 1 . . . . . 33 GLU HB3 . 27781 1 397 . 1 1 43 43 GLU HG2 H 1 2.425 0.000 . 1 . . . . . 33 GLU HG2 . 27781 1 398 . 1 1 43 43 GLU HG3 H 1 2.425 0.000 . 1 . . . . . 33 GLU HG3 . 27781 1 399 . 1 1 43 43 GLU C C 13 175.676 0.000 . 1 . . . . . 33 GLU C . 27781 1 400 . 1 1 43 43 GLU CA C 13 55.076 0.077 . 1 . . . . . 33 GLU CA . 27781 1 401 . 1 1 43 43 GLU CB C 13 32.092 0.021 . 1 . . . . . 33 GLU CB . 27781 1 402 . 1 1 43 43 GLU CG C 13 36.421 0.075 . 1 . . . . . 33 GLU CG . 27781 1 403 . 1 1 43 43 GLU N N 15 123.933 0.061 . 1 . . . . . 33 GLU N . 27781 1 404 . 1 1 44 44 SER H H 1 8.274 0.007 . 1 . . . . . 34 SER H . 27781 1 405 . 1 1 44 44 SER HA H 1 4.261 0.000 . 1 . . . . . 34 SER HA . 27781 1 406 . 1 1 44 44 SER HB2 H 1 3.533 0.000 . 1 . . . . . 34 SER HB2 . 27781 1 407 . 1 1 44 44 SER HB3 H 1 3.533 0.000 . 1 . . . . . 34 SER HB3 . 27781 1 408 . 1 1 44 44 SER C C 13 175.385 0.000 . 1 . . . . . 34 SER C . 27781 1 409 . 1 1 44 44 SER CA C 13 58.242 0.050 . 1 . . . . . 34 SER CA . 27781 1 410 . 1 1 44 44 SER CB C 13 63.647 0.265 . 1 . . . . . 34 SER CB . 27781 1 411 . 1 1 44 44 SER N N 15 119.545 0.085 . 1 . . . . . 34 SER N . 27781 1 412 . 1 1 45 45 GLU H H 1 9.040 0.026 . 1 . . . . . 35 GLU H . 27781 1 413 . 1 1 45 45 GLU HA H 1 3.983 0.027 . 1 . . . . . 35 GLU HA . 27781 1 414 . 1 1 45 45 GLU HB2 H 1 2.031 0.033 . 1 . . . . . 35 GLU HB2 . 27781 1 415 . 1 1 45 45 GLU HB3 H 1 2.041 0.031 . 1 . . . . . 35 GLU HB3 . 27781 1 416 . 1 1 45 45 GLU HG2 H 1 2.218 0.000 . 2 . . . . . 35 GLU HG2 . 27781 1 417 . 1 1 45 45 GLU HG3 H 1 2.047 0.000 . 2 . . . . . 35 GLU HG3 . 27781 1 418 . 1 1 45 45 GLU C C 13 177.292 0.000 . 1 . . . . . 35 GLU C . 27781 1 419 . 1 1 45 45 GLU CA C 13 58.526 0.066 . 1 . . . . . 35 GLU CA . 27781 1 420 . 1 1 45 45 GLU CB C 13 30.689 0.125 . 1 . . . . . 35 GLU CB . 27781 1 421 . 1 1 45 45 GLU CG C 13 37.186 0.008 . 1 . . . . . 35 GLU CG . 27781 1 422 . 1 1 45 45 GLU N N 15 125.597 0.019 . 1 . . . . . 35 GLU N . 27781 1 423 . 1 1 46 46 SER H H 1 8.212 0.008 . 1 . . . . . 36 SER H . 27781 1 424 . 1 1 46 46 SER HA H 1 4.353 0.027 . 1 . . . . . 36 SER HA . 27781 1 425 . 1 1 46 46 SER HB2 H 1 3.733 0.024 . 2 . . . . . 36 SER HB2 . 27781 1 426 . 1 1 46 46 SER HB3 H 1 3.801 0.008 . 2 . . . . . 36 SER HB3 . 27781 1 427 . 1 1 46 46 SER C C 13 174.154 0.000 . 1 . . . . . 36 SER C . 27781 1 428 . 1 1 46 46 SER CA C 13 59.150 0.110 . 1 . . . . . 36 SER CA . 27781 1 429 . 1 1 46 46 SER CB C 13 64.037 0.086 . 1 . . . . . 36 SER CB . 27781 1 430 . 1 1 46 46 SER N N 15 113.020 0.087 . 1 . . . . . 36 SER N . 27781 1 431 . 1 1 47 47 ALA H H 1 7.490 0.013 . 1 . . . . . 37 ALA H . 27781 1 432 . 1 1 47 47 ALA HA H 1 4.724 0.039 . 1 . . . . . 37 ALA HA . 27781 1 433 . 1 1 47 47 ALA HB1 H 1 1.149 0.009 . 1 . . . . . 37 ALA HB1 . 27781 1 434 . 1 1 47 47 ALA HB2 H 1 1.149 0.009 . 1 . . . . . 37 ALA HB2 . 27781 1 435 . 1 1 47 47 ALA HB3 H 1 1.149 0.009 . 1 . . . . . 37 ALA HB3 . 27781 1 436 . 1 1 47 47 ALA CA C 13 49.508 0.092 . 1 . . . . . 37 ALA CA . 27781 1 437 . 1 1 47 47 ALA CB C 13 19.555 0.065 . 1 . . . . . 37 ALA CB . 27781 1 438 . 1 1 47 47 ALA N N 15 126.718 0.036 . 1 . . . . . 37 ALA N . 27781 1 439 . 1 1 48 48 PRO HA H 1 4.288 0.025 . 1 . . . . . 38 PRO HA . 27781 1 440 . 1 1 48 48 PRO HB2 H 1 1.760 0.029 . 2 . . . . . 38 PRO HB2 . 27781 1 441 . 1 1 48 48 PRO HB3 H 1 2.178 0.006 . 2 . . . . . 38 PRO HB3 . 27781 1 442 . 1 1 48 48 PRO HG2 H 1 1.955 0.019 . 1 . . . . . 38 PRO HG2 . 27781 1 443 . 1 1 48 48 PRO HG3 H 1 1.966 0.005 . 1 . . . . . 38 PRO HG3 . 27781 1 444 . 1 1 48 48 PRO HD2 H 1 3.587 0.021 . 2 . . . . . 38 PRO HD2 . 27781 1 445 . 1 1 48 48 PRO HD3 H 1 3.273 0.020 . 2 . . . . . 38 PRO HD3 . 27781 1 446 . 1 1 48 48 PRO C C 13 178.654 0.000 . 1 . . . . . 38 PRO C . 27781 1 447 . 1 1 48 48 PRO CA C 13 63.739 0.051 . 1 . . . . . 38 PRO CA . 27781 1 448 . 1 1 48 48 PRO CB C 13 31.650 0.053 . 1 . . . . . 38 PRO CB . 27781 1 449 . 1 1 48 48 PRO CG C 13 27.701 0.063 . 1 . . . . . 38 PRO CG . 27781 1 450 . 1 1 48 48 PRO CD C 13 50.835 0.041 . 1 . . . . . 38 PRO CD . 27781 1 451 . 1 1 49 49 GLY H H 1 9.658 0.011 . 1 . . . . . 39 GLY H . 27781 1 452 . 1 1 49 49 GLY HA2 H 1 3.294 0.039 . 1 . . . . . 39 GLY HA2 . 27781 1 453 . 1 1 49 49 GLY HA3 H 1 3.295 0.042 . 1 . . . . . 39 GLY HA3 . 27781 1 454 . 1 1 49 49 GLY C C 13 172.570 0.000 . 1 . . . . . 39 GLY C . 27781 1 455 . 1 1 49 49 GLY CA C 13 45.247 0.029 . 1 . . . . . 39 GLY CA . 27781 1 456 . 1 1 49 49 GLY N N 15 113.779 0.094 . 1 . . . . . 39 GLY N . 27781 1 457 . 1 1 50 50 ASP H H 1 7.680 0.032 . 1 . . . . . 40 ASP H . 27781 1 458 . 1 1 50 50 ASP HA H 1 4.853 0.031 . 1 . . . . . 40 ASP HA . 27781 1 459 . 1 1 50 50 ASP HB2 H 1 2.771 0.043 . 1 . . . . . 40 ASP HB2 . 27781 1 460 . 1 1 50 50 ASP HB3 H 1 2.799 0.045 . 1 . . . . . 40 ASP HB3 . 27781 1 461 . 1 1 50 50 ASP C C 13 175.408 0.000 . 1 . . . . . 40 ASP C . 27781 1 462 . 1 1 50 50 ASP CA C 13 52.927 0.020 . 1 . . . . . 40 ASP CA . 27781 1 463 . 1 1 50 50 ASP CB C 13 41.674 0.000 . 1 . . . . . 40 ASP CB . 27781 1 464 . 1 1 50 50 ASP N N 15 120.613 0.107 . 1 . . . . . 40 ASP N . 27781 1 465 . 1 1 51 51 PHE H H 1 9.238 0.031 . 1 . . . . . 41 PHE H . 27781 1 466 . 1 1 51 51 PHE HA H 1 5.557 0.033 . 1 . . . . . 41 PHE HA . 27781 1 467 . 1 1 51 51 PHE HB2 H 1 3.115 0.036 . 2 . . . . . 41 PHE HB2 . 27781 1 468 . 1 1 51 51 PHE HB3 H 1 2.515 0.030 . 2 . . . . . 41 PHE HB3 . 27781 1 469 . 1 1 51 51 PHE HD1 H 1 6.777 0.003 . 1 . . . . . 41 PHE HD1 . 27781 1 470 . 1 1 51 51 PHE HD2 H 1 6.777 0.003 . 1 . . . . . 41 PHE HD2 . 27781 1 471 . 1 1 51 51 PHE HE1 H 1 7.069 0.000 . 1 . . . . . 41 PHE HE1 . 27781 1 472 . 1 1 51 51 PHE HE2 H 1 7.069 0.000 . 1 . . . . . 41 PHE HE2 . 27781 1 473 . 1 1 51 51 PHE C C 13 175.488 0.000 . 1 . . . . . 41 PHE C . 27781 1 474 . 1 1 51 51 PHE CA C 13 57.001 0.078 . 1 . . . . . 41 PHE CA . 27781 1 475 . 1 1 51 51 PHE CB C 13 41.926 0.117 . 1 . . . . . 41 PHE CB . 27781 1 476 . 1 1 51 51 PHE CD1 C 13 130.158 0.030 . 1 . . . . . 41 PHE CD1 . 27781 1 477 . 1 1 51 51 PHE CD2 C 13 130.158 0.030 . 1 . . . . . 41 PHE CD2 . 27781 1 478 . 1 1 51 51 PHE CE1 C 13 130.926 0.000 . 1 . . . . . 41 PHE CE1 . 27781 1 479 . 1 1 51 51 PHE CE2 C 13 130.926 0.000 . 1 . . . . . 41 PHE CE2 . 27781 1 480 . 1 1 51 51 PHE N N 15 120.902 0.084 . 1 . . . . . 41 PHE N . 27781 1 481 . 1 1 52 52 SER H H 1 9.291 0.048 . 1 . . . . . 42 SER H . 27781 1 482 . 1 1 52 52 SER HA H 1 5.241 0.024 . 1 . . . . . 42 SER HA . 27781 1 483 . 1 1 52 52 SER HB2 H 1 3.423 0.040 . 2 . . . . . 42 SER HB2 . 27781 1 484 . 1 1 52 52 SER HB3 H 1 3.612 0.002 . 2 . . . . . 42 SER HB3 . 27781 1 485 . 1 1 52 52 SER C C 13 171.341 0.000 . 1 . . . . . 42 SER C . 27781 1 486 . 1 1 52 52 SER CA C 13 58.314 0.042 . 1 . . . . . 42 SER CA . 27781 1 487 . 1 1 52 52 SER CB C 13 66.222 0.095 . 1 . . . . . 42 SER CB . 27781 1 488 . 1 1 52 52 SER N N 15 115.440 0.101 . 1 . . . . . 42 SER N . 27781 1 489 . 1 1 53 53 LEU H H 1 9.505 0.008 . 1 . . . . . 43 LEU H . 27781 1 490 . 1 1 53 53 LEU HA H 1 5.222 0.029 . 1 . . . . . 43 LEU HA . 27781 1 491 . 1 1 53 53 LEU HB2 H 1 1.950 0.036 . 2 . . . . . 43 LEU HB2 . 27781 1 492 . 1 1 53 53 LEU HB3 H 1 1.156 0.019 . 2 . . . . . 43 LEU HB3 . 27781 1 493 . 1 1 53 53 LEU HG H 1 1.501 0.035 . 1 . . . . . 43 LEU HG . 27781 1 494 . 1 1 53 53 LEU HD11 H 1 0.522 0.035 . 2 . . . . . 43 LEU HD11 . 27781 1 495 . 1 1 53 53 LEU HD12 H 1 0.522 0.035 . 2 . . . . . 43 LEU HD12 . 27781 1 496 . 1 1 53 53 LEU HD13 H 1 0.522 0.035 . 2 . . . . . 43 LEU HD13 . 27781 1 497 . 1 1 53 53 LEU HD21 H 1 0.750 0.026 . 2 . . . . . 43 LEU HD21 . 27781 1 498 . 1 1 53 53 LEU HD22 H 1 0.750 0.026 . 2 . . . . . 43 LEU HD22 . 27781 1 499 . 1 1 53 53 LEU HD23 H 1 0.750 0.026 . 2 . . . . . 43 LEU HD23 . 27781 1 500 . 1 1 53 53 LEU C C 13 175.029 0.000 . 1 . . . . . 43 LEU C . 27781 1 501 . 1 1 53 53 LEU CA C 13 53.848 0.077 . 1 . . . . . 43 LEU CA . 27781 1 502 . 1 1 53 53 LEU CB C 13 45.220 0.150 . 1 . . . . . 43 LEU CB . 27781 1 503 . 1 1 53 53 LEU CG C 13 27.209 0.363 . 1 . . . . . 43 LEU CG . 27781 1 504 . 1 1 53 53 LEU CD1 C 13 25.746 1.253 . 1 . . . . . 43 LEU CD1 . 27781 1 505 . 1 1 53 53 LEU CD2 C 13 24.521 0.009 . 1 . . . . . 43 LEU CD2 . 27781 1 506 . 1 1 53 53 LEU N N 15 128.075 0.047 . 1 . . . . . 43 LEU N . 27781 1 507 . 1 1 54 54 SER H H 1 9.219 0.009 . 1 . . . . . 44 SER H . 27781 1 508 . 1 1 54 54 SER HA H 1 5.557 0.024 . 1 . . . . . 44 SER HA . 27781 1 509 . 1 1 54 54 SER HB2 H 1 3.384 0.050 . 2 . . . . . 44 SER HB2 . 27781 1 510 . 1 1 54 54 SER HB3 H 1 3.471 0.004 . 2 . . . . . 44 SER HB3 . 27781 1 511 . 1 1 54 54 SER C C 13 172.443 0.000 . 1 . . . . . 44 SER C . 27781 1 512 . 1 1 54 54 SER CA C 13 58.702 0.050 . 1 . . . . . 44 SER CA . 27781 1 513 . 1 1 54 54 SER CB C 13 65.741 0.107 . 1 . . . . . 44 SER CB . 27781 1 514 . 1 1 54 54 SER N N 15 125.059 0.084 . 1 . . . . . 44 SER N . 27781 1 515 . 1 1 55 55 VAL H H 1 9.082 0.015 . 1 . . . . . 45 VAL H . 27781 1 516 . 1 1 55 55 VAL HA H 1 5.200 0.021 . 1 . . . . . 45 VAL HA . 27781 1 517 . 1 1 55 55 VAL HB H 1 1.786 0.041 . 1 . . . . . 45 VAL HB . 27781 1 518 . 1 1 55 55 VAL HG11 H 1 0.788 0.010 . 2 . . . . . 45 VAL HG11 . 27781 1 519 . 1 1 55 55 VAL HG12 H 1 0.788 0.010 . 2 . . . . . 45 VAL HG12 . 27781 1 520 . 1 1 55 55 VAL HG13 H 1 0.788 0.010 . 2 . . . . . 45 VAL HG13 . 27781 1 521 . 1 1 55 55 VAL HG21 H 1 0.780 0.013 . 2 . . . . . 45 VAL HG21 . 27781 1 522 . 1 1 55 55 VAL HG22 H 1 0.780 0.013 . 2 . . . . . 45 VAL HG22 . 27781 1 523 . 1 1 55 55 VAL HG23 H 1 0.780 0.013 . 2 . . . . . 45 VAL HG23 . 27781 1 524 . 1 1 55 55 VAL C C 13 173.713 0.000 . 1 . . . . . 45 VAL C . 27781 1 525 . 1 1 55 55 VAL CA C 13 59.709 0.023 . 1 . . . . . 45 VAL CA . 27781 1 526 . 1 1 55 55 VAL CB C 13 36.651 0.133 . 1 . . . . . 45 VAL CB . 27781 1 527 . 1 1 55 55 VAL CG1 C 13 20.672 0.001 . 2 . . . . . 45 VAL CG1 . 27781 1 528 . 1 1 55 55 VAL CG2 C 13 21.764 0.142 . 2 . . . . . 45 VAL CG2 . 27781 1 529 . 1 1 55 55 VAL N N 15 121.927 0.052 . 1 . . . . . 45 VAL N . 27781 1 530 . 1 1 56 56 LYS H H 1 9.311 0.012 . 1 . . . . . 46 LYS H . 27781 1 531 . 1 1 56 56 LYS HA H 1 4.554 0.029 . 1 . . . . . 46 LYS HA . 27781 1 532 . 1 1 56 56 LYS HB2 H 1 2.087 0.052 . 2 . . . . . 46 LYS HB2 . 27781 1 533 . 1 1 56 56 LYS HB3 H 1 1.508 0.000 . 2 . . . . . 46 LYS HB3 . 27781 1 534 . 1 1 56 56 LYS HG2 H 1 1.263 0.000 . 1 . . . . . 46 LYS HG2 . 27781 1 535 . 1 1 56 56 LYS HG3 H 1 1.263 0.000 . 1 . . . . . 46 LYS HG3 . 27781 1 536 . 1 1 56 56 LYS HD2 H 1 1.529 0.000 . 2 . . . . . 46 LYS HD2 . 27781 1 537 . 1 1 56 56 LYS HD3 H 1 1.393 0.000 . 2 . . . . . 46 LYS HD3 . 27781 1 538 . 1 1 56 56 LYS HE2 H 1 2.908 0.000 . 2 . . . . . 46 LYS HE2 . 27781 1 539 . 1 1 56 56 LYS HE3 H 1 2.819 0.000 . 2 . . . . . 46 LYS HE3 . 27781 1 540 . 1 1 56 56 LYS C C 13 175.296 0.000 . 1 . . . . . 46 LYS C . 27781 1 541 . 1 1 56 56 LYS CA C 13 56.177 0.039 . 1 . . . . . 46 LYS CA . 27781 1 542 . 1 1 56 56 LYS CB C 13 34.892 0.067 . 1 . . . . . 46 LYS CB . 27781 1 543 . 1 1 56 56 LYS CG C 13 25.394 0.007 . 1 . . . . . 46 LYS CG . 27781 1 544 . 1 1 56 56 LYS CD C 13 28.958 0.036 . 1 . . . . . 46 LYS CD . 27781 1 545 . 1 1 56 56 LYS CE C 13 42.590 0.003 . 1 . . . . . 46 LYS CE . 27781 1 546 . 1 1 56 56 LYS N N 15 129.277 0.041 . 1 . . . . . 46 LYS N . 27781 1 547 . 1 1 57 57 PHE H H 1 8.699 0.015 . 1 . . . . . 47 PHE H . 27781 1 548 . 1 1 57 57 PHE HA H 1 4.626 0.030 . 1 . . . . . 47 PHE HA . 27781 1 549 . 1 1 57 57 PHE HB2 H 1 2.759 0.008 . 1 . . . . . 47 PHE HB2 . 27781 1 550 . 1 1 57 57 PHE HB3 H 1 2.758 0.008 . 1 . . . . . 47 PHE HB3 . 27781 1 551 . 1 1 57 57 PHE HD1 H 1 7.082 0.023 . 1 . . . . . 47 PHE HD1 . 27781 1 552 . 1 1 57 57 PHE HD2 H 1 7.082 0.023 . 1 . . . . . 47 PHE HD2 . 27781 1 553 . 1 1 57 57 PHE HE1 H 1 7.330 0.005 . 1 . . . . . 47 PHE HE1 . 27781 1 554 . 1 1 57 57 PHE HE2 H 1 7.330 0.005 . 1 . . . . . 47 PHE HE2 . 27781 1 555 . 1 1 57 57 PHE C C 13 175.091 0.000 . 1 . . . . . 47 PHE C . 27781 1 556 . 1 1 57 57 PHE CA C 13 59.352 0.026 . 1 . . . . . 47 PHE CA . 27781 1 557 . 1 1 57 57 PHE CB C 13 41.309 0.150 . 1 . . . . . 47 PHE CB . 27781 1 558 . 1 1 57 57 PHE CD1 C 13 131.207 0.166 . 1 . . . . . 47 PHE CD1 . 27781 1 559 . 1 1 57 57 PHE CD2 C 13 131.207 0.166 . 1 . . . . . 47 PHE CD2 . 27781 1 560 . 1 1 57 57 PHE CE1 C 13 129.582 0.019 . 1 . . . . . 47 PHE CE1 . 27781 1 561 . 1 1 57 57 PHE CE2 C 13 129.582 0.019 . 1 . . . . . 47 PHE CE2 . 27781 1 562 . 1 1 57 57 PHE N N 15 128.804 0.049 . 1 . . . . . 47 PHE N . 27781 1 563 . 1 1 58 58 GLY H H 1 9.254 0.011 . 1 . . . . . 48 GLY H . 27781 1 564 . 1 1 58 58 GLY HA2 H 1 3.679 0.021 . 2 . . . . . 48 GLY HA2 . 27781 1 565 . 1 1 58 58 GLY HA3 H 1 3.465 0.007 . 2 . . . . . 48 GLY HA3 . 27781 1 566 . 1 1 58 58 GLY CA C 13 46.690 0.057 . 1 . . . . . 48 GLY CA . 27781 1 567 . 1 1 58 58 GLY N N 15 120.909 0.074 . 1 . . . . . 48 GLY N . 27781 1 568 . 1 1 59 59 ASN HA H 1 4.699 0.030 . 1 . . . . . 49 ASN HA . 27781 1 569 . 1 1 59 59 ASN HB2 H 1 2.612 0.037 . 1 . . . . . 49 ASN HB2 . 27781 1 570 . 1 1 59 59 ASN HB3 H 1 2.625 0.044 . 1 . . . . . 49 ASN HB3 . 27781 1 571 . 1 1 59 59 ASN C C 13 174.131 0.000 . 1 . . . . . 49 ASN C . 27781 1 572 . 1 1 59 59 ASN CA C 13 53.244 0.014 . 1 . . . . . 49 ASN CA . 27781 1 573 . 1 1 59 59 ASN CB C 13 38.866 0.129 . 1 . . . . . 49 ASN CB . 27781 1 574 . 1 1 60 60 ASP H H 1 7.725 0.007 . 1 . . . . . 50 ASP H . 27781 1 575 . 1 1 60 60 ASP HA H 1 4.931 0.025 . 1 . . . . . 50 ASP HA . 27781 1 576 . 1 1 60 60 ASP HB2 H 1 2.615 0.042 . 1 . . . . . 50 ASP HB2 . 27781 1 577 . 1 1 60 60 ASP HB3 H 1 2.699 0.068 . 1 . . . . . 50 ASP HB3 . 27781 1 578 . 1 1 60 60 ASP C C 13 174.217 0.000 . 1 . . . . . 50 ASP C . 27781 1 579 . 1 1 60 60 ASP CA C 13 53.131 0.043 . 1 . . . . . 50 ASP CA . 27781 1 580 . 1 1 60 60 ASP CB C 13 44.885 0.094 . 1 . . . . . 50 ASP CB . 27781 1 581 . 1 1 60 60 ASP N N 15 118.674 0.079 . 1 . . . . . 50 ASP N . 27781 1 582 . 1 1 61 61 VAL H H 1 8.288 0.005 . 1 . . . . . 51 VAL H . 27781 1 583 . 1 1 61 61 VAL HA H 1 4.484 0.030 . 1 . . . . . 51 VAL HA . 27781 1 584 . 1 1 61 61 VAL HB H 1 1.689 0.037 . 1 . . . . . 51 VAL HB . 27781 1 585 . 1 1 61 61 VAL HG11 H 1 0.772 0.036 . 2 . . . . . 51 VAL HG11 . 27781 1 586 . 1 1 61 61 VAL HG12 H 1 0.772 0.036 . 2 . . . . . 51 VAL HG12 . 27781 1 587 . 1 1 61 61 VAL HG13 H 1 0.772 0.036 . 2 . . . . . 51 VAL HG13 . 27781 1 588 . 1 1 61 61 VAL HG21 H 1 0.314 0.031 . 2 . . . . . 51 VAL HG21 . 27781 1 589 . 1 1 61 61 VAL HG22 H 1 0.314 0.031 . 2 . . . . . 51 VAL HG22 . 27781 1 590 . 1 1 61 61 VAL HG23 H 1 0.314 0.031 . 2 . . . . . 51 VAL HG23 . 27781 1 591 . 1 1 61 61 VAL C C 13 174.759 0.000 . 1 . . . . . 51 VAL C . 27781 1 592 . 1 1 61 61 VAL CA C 13 61.578 0.037 . 1 . . . . . 51 VAL CA . 27781 1 593 . 1 1 61 61 VAL CB C 13 33.740 0.033 . 1 . . . . . 51 VAL CB . 27781 1 594 . 1 1 61 61 VAL CG1 C 13 22.232 0.022 . 2 . . . . . 51 VAL CG1 . 27781 1 595 . 1 1 61 61 VAL CG2 C 13 22.270 0.000 . 2 . . . . . 51 VAL CG2 . 27781 1 596 . 1 1 61 61 VAL N N 15 120.104 0.072 . 1 . . . . . 51 VAL N . 27781 1 597 . 1 1 62 62 GLN H H 1 8.839 0.007 . 1 . . . . . 52 GLN H . 27781 1 598 . 1 1 62 62 GLN HA H 1 4.273 0.038 . 1 . . . . . 52 GLN HA . 27781 1 599 . 1 1 62 62 GLN HB2 H 1 1.485 0.045 . 1 . . . . . 52 GLN HB2 . 27781 1 600 . 1 1 62 62 GLN HB3 H 1 1.765 0.001 . 1 . . . . . 52 GLN HB3 . 27781 1 601 . 1 1 62 62 GLN HG2 H 1 2.118 0.004 . 1 . . . . . 52 GLN HG2 . 27781 1 602 . 1 1 62 62 GLN HG3 H 1 2.118 0.004 . 1 . . . . . 52 GLN HG3 . 27781 1 603 . 1 1 62 62 GLN HE21 H 1 6.719 0.000 . 1 . . . . . 52 GLN HE21 . 27781 1 604 . 1 1 62 62 GLN HE22 H 1 7.495 0.004 . 1 . . . . . 52 GLN HE22 . 27781 1 605 . 1 1 62 62 GLN C C 13 173.667 0.015 . 1 . . . . . 52 GLN C . 27781 1 606 . 1 1 62 62 GLN CA C 13 54.298 0.076 . 1 . . . . . 52 GLN CA . 27781 1 607 . 1 1 62 62 GLN CB C 13 31.968 0.020 . 1 . . . . . 52 GLN CB . 27781 1 608 . 1 1 62 62 GLN CG C 13 34.097 0.074 . 1 . . . . . 52 GLN CG . 27781 1 609 . 1 1 62 62 GLN N N 15 125.355 0.106 . 1 . . . . . 52 GLN N . 27781 1 610 . 1 1 62 62 GLN NE2 N 15 110.329 0.022 . 1 . . . . . 52 GLN NE2 . 27781 1 611 . 1 1 63 63 HIS H H 1 8.065 0.006 . 1 . . . . . 53 HIS H . 27781 1 612 . 1 1 63 63 HIS HA H 1 5.417 0.026 . 1 . . . . . 53 HIS HA . 27781 1 613 . 1 1 63 63 HIS HB2 H 1 2.620 0.040 . 1 . . . . . 53 HIS HB2 . 27781 1 614 . 1 1 63 63 HIS HB3 H 1 3.292 0.000 . 1 . . . . . 53 HIS HB3 . 27781 1 615 . 1 1 63 63 HIS HD2 H 1 6.949 0.002 . 1 . . . . . 53 HIS HD2 . 27781 1 616 . 1 1 63 63 HIS HE1 H 1 7.118 0.004 . 1 . . . . . 53 HIS HE1 . 27781 1 617 . 1 1 63 63 HIS C C 13 175.054 0.000 . 1 . . . . . 53 HIS C . 27781 1 618 . 1 1 63 63 HIS CA C 13 54.536 0.062 . 1 . . . . . 53 HIS CA . 27781 1 619 . 1 1 63 63 HIS CB C 13 32.278 0.177 . 1 . . . . . 53 HIS CB . 27781 1 620 . 1 1 63 63 HIS CD2 C 13 119.465 0.012 . 1 . . . . . 53 HIS CD2 . 27781 1 621 . 1 1 63 63 HIS CE1 C 13 136.620 0.052 . 1 . . . . . 53 HIS CE1 . 27781 1 622 . 1 1 63 63 HIS N N 15 115.636 0.045 . 1 . . . . . 53 HIS N . 27781 1 623 . 1 1 64 64 PHE H H 1 9.779 0.007 . 1 . . . . . 54 PHE H . 27781 1 624 . 1 1 64 64 PHE HA H 1 4.748 0.020 . 1 . . . . . 54 PHE HA . 27781 1 625 . 1 1 64 64 PHE HB2 H 1 2.992 0.030 . 2 . . . . . 54 PHE HB2 . 27781 1 626 . 1 1 64 64 PHE HB3 H 1 2.715 0.031 . 2 . . . . . 54 PHE HB3 . 27781 1 627 . 1 1 64 64 PHE HD1 H 1 7.137 0.033 . 1 . . . . . 54 PHE HD1 . 27781 1 628 . 1 1 64 64 PHE HD2 H 1 7.137 0.033 . 1 . . . . . 54 PHE HD2 . 27781 1 629 . 1 1 64 64 PHE HE1 H 1 6.947 0.030 . 1 . . . . . 54 PHE HE1 . 27781 1 630 . 1 1 64 64 PHE HE2 H 1 6.947 0.030 . 1 . . . . . 54 PHE HE2 . 27781 1 631 . 1 1 64 64 PHE HZ H 1 7.128 0.008 . 1 . . . . . 54 PHE HZ . 27781 1 632 . 1 1 64 64 PHE C C 13 174.958 0.000 . 1 . . . . . 54 PHE C . 27781 1 633 . 1 1 64 64 PHE CA C 13 56.540 0.041 . 1 . . . . . 54 PHE CA . 27781 1 634 . 1 1 64 64 PHE CB C 13 41.822 0.044 . 1 . . . . . 54 PHE CB . 27781 1 635 . 1 1 64 64 PHE CD1 C 13 131.184 0.174 . 1 . . . . . 54 PHE CD1 . 27781 1 636 . 1 1 64 64 PHE CD2 C 13 131.184 0.174 . 1 . . . . . 54 PHE CD2 . 27781 1 637 . 1 1 64 64 PHE CE1 C 13 130.182 0.024 . 1 . . . . . 54 PHE CE1 . 27781 1 638 . 1 1 64 64 PHE CE2 C 13 130.182 0.024 . 1 . . . . . 54 PHE CE2 . 27781 1 639 . 1 1 64 64 PHE CZ C 13 129.821 0.014 . 1 . . . . . 54 PHE CZ . 27781 1 640 . 1 1 64 64 PHE N N 15 122.856 0.057 . 1 . . . . . 54 PHE N . 27781 1 641 . 1 1 65 65 LYS H H 1 8.716 0.006 . 1 . . . . . 55 LYS H . 27781 1 642 . 1 1 65 65 LYS HA H 1 4.346 0.035 . 1 . . . . . 55 LYS HA . 27781 1 643 . 1 1 65 65 LYS HB2 H 1 1.728 0.039 . 2 . . . . . 55 LYS HB2 . 27781 1 644 . 1 1 65 65 LYS HB3 H 1 1.475 0.000 . 2 . . . . . 55 LYS HB3 . 27781 1 645 . 1 1 65 65 LYS HG2 H 1 1.252 0.000 . 1 . . . . . 55 LYS HG2 . 27781 1 646 . 1 1 65 65 LYS HG3 H 1 1.252 0.000 . 1 . . . . . 55 LYS HG3 . 27781 1 647 . 1 1 65 65 LYS HD2 H 1 1.474 0.000 . 2 . . . . . 55 LYS HD2 . 27781 1 648 . 1 1 65 65 LYS HD3 H 1 1.258 0.000 . 2 . . . . . 55 LYS HD3 . 27781 1 649 . 1 1 65 65 LYS HE2 H 1 2.903 0.000 . 1 . . . . . 55 LYS HE2 . 27781 1 650 . 1 1 65 65 LYS HE3 H 1 2.903 0.000 . 1 . . . . . 55 LYS HE3 . 27781 1 651 . 1 1 65 65 LYS C C 13 175.368 0.000 . 1 . . . . . 55 LYS C . 27781 1 652 . 1 1 65 65 LYS CA C 13 57.157 0.007 . 1 . . . . . 55 LYS CA . 27781 1 653 . 1 1 65 65 LYS CB C 13 32.847 0.155 . 1 . . . . . 55 LYS CB . 27781 1 654 . 1 1 65 65 LYS CG C 13 24.818 0.017 . 1 . . . . . 55 LYS CG . 27781 1 655 . 1 1 65 65 LYS CD C 13 28.897 0.064 . 1 . . . . . 55 LYS CD . 27781 1 656 . 1 1 65 65 LYS CE C 13 41.802 0.003 . 1 . . . . . 55 LYS CE . 27781 1 657 . 1 1 65 65 LYS N N 15 125.051 0.089 . 1 . . . . . 55 LYS N . 27781 1 658 . 1 1 66 66 VAL H H 1 8.244 0.007 . 1 . . . . . 56 VAL H . 27781 1 659 . 1 1 66 66 VAL HA H 1 3.969 0.036 . 1 . . . . . 56 VAL HA . 27781 1 660 . 1 1 66 66 VAL HB H 1 2.235 0.030 . 1 . . . . . 56 VAL HB . 27781 1 661 . 1 1 66 66 VAL HG11 H 1 1.030 0.043 . 2 . . . . . 56 VAL HG11 . 27781 1 662 . 1 1 66 66 VAL HG12 H 1 1.030 0.043 . 2 . . . . . 56 VAL HG12 . 27781 1 663 . 1 1 66 66 VAL HG13 H 1 1.030 0.043 . 2 . . . . . 56 VAL HG13 . 27781 1 664 . 1 1 66 66 VAL HG21 H 1 0.711 0.033 . 2 . . . . . 56 VAL HG21 . 27781 1 665 . 1 1 66 66 VAL HG22 H 1 0.711 0.033 . 2 . . . . . 56 VAL HG22 . 27781 1 666 . 1 1 66 66 VAL HG23 H 1 0.711 0.033 . 2 . . . . . 56 VAL HG23 . 27781 1 667 . 1 1 66 66 VAL C C 13 175.200 0.000 . 1 . . . . . 56 VAL C . 27781 1 668 . 1 1 66 66 VAL CA C 13 62.983 0.172 . 1 . . . . . 56 VAL CA . 27781 1 669 . 1 1 66 66 VAL CB C 13 30.939 0.074 . 1 . . . . . 56 VAL CB . 27781 1 670 . 1 1 66 66 VAL CG1 C 13 22.718 0.023 . 2 . . . . . 56 VAL CG1 . 27781 1 671 . 1 1 66 66 VAL CG2 C 13 20.394 0.022 . 2 . . . . . 56 VAL CG2 . 27781 1 672 . 1 1 66 66 VAL N N 15 124.328 0.049 . 1 . . . . . 56 VAL N . 27781 1 673 . 1 1 67 67 LEU H H 1 8.492 0.006 . 1 . . . . . 57 LEU H . 27781 1 674 . 1 1 67 67 LEU HA H 1 4.324 0.042 . 1 . . . . . 57 LEU HA . 27781 1 675 . 1 1 67 67 LEU HB2 H 1 0.699 0.037 . 2 . . . . . 57 LEU HB2 . 27781 1 676 . 1 1 67 67 LEU HB3 H 1 0.069 0.005 . 2 . . . . . 57 LEU HB3 . 27781 1 677 . 1 1 67 67 LEU HG H 1 1.436 0.055 . 1 . . . . . 57 LEU HG . 27781 1 678 . 1 1 67 67 LEU HD11 H 1 0.687 0.018 . 2 . . . . . 57 LEU HD11 . 27781 1 679 . 1 1 67 67 LEU HD12 H 1 0.687 0.018 . 2 . . . . . 57 LEU HD12 . 27781 1 680 . 1 1 67 67 LEU HD13 H 1 0.687 0.018 . 2 . . . . . 57 LEU HD13 . 27781 1 681 . 1 1 67 67 LEU HD21 H 1 0.691 0.017 . 2 . . . . . 57 LEU HD21 . 27781 1 682 . 1 1 67 67 LEU HD22 H 1 0.691 0.017 . 2 . . . . . 57 LEU HD22 . 27781 1 683 . 1 1 67 67 LEU HD23 H 1 0.691 0.017 . 2 . . . . . 57 LEU HD23 . 27781 1 684 . 1 1 67 67 LEU C C 13 175.074 0.043 . 1 . . . . . 57 LEU C . 27781 1 685 . 1 1 67 67 LEU CA C 13 54.232 0.065 . 1 . . . . . 57 LEU CA . 27781 1 686 . 1 1 67 67 LEU CB C 13 41.845 0.132 . 1 . . . . . 57 LEU CB . 27781 1 687 . 1 1 67 67 LEU CG C 13 27.469 0.020 . 1 . . . . . 57 LEU CG . 27781 1 688 . 1 1 67 67 LEU CD1 C 13 25.975 0.019 . 2 . . . . . 57 LEU CD1 . 27781 1 689 . 1 1 67 67 LEU CD2 C 13 23.194 0.181 . 2 . . . . . 57 LEU CD2 . 27781 1 690 . 1 1 67 67 LEU N N 15 131.707 0.070 . 1 . . . . . 57 LEU N . 27781 1 691 . 1 1 68 68 ARG H H 1 7.846 0.006 . 1 . . . . . 58 ARG H . 27781 1 692 . 1 1 68 68 ARG HA H 1 5.628 0.030 . 1 . . . . . 58 ARG HA . 27781 1 693 . 1 1 68 68 ARG HB2 H 1 1.764 0.056 . 2 . . . . . 58 ARG HB2 . 27781 1 694 . 1 1 68 68 ARG HB3 H 1 1.518 0.000 . 2 . . . . . 58 ARG HB3 . 27781 1 695 . 1 1 68 68 ARG HG2 H 1 1.316 0.000 . 2 . . . . . 58 ARG HG2 . 27781 1 696 . 1 1 68 68 ARG HG3 H 1 1.445 0.000 . 2 . . . . . 58 ARG HG3 . 27781 1 697 . 1 1 68 68 ARG HD2 H 1 2.809 0.000 . 2 . . . . . 58 ARG HD2 . 27781 1 698 . 1 1 68 68 ARG HD3 H 1 2.998 0.000 . 2 . . . . . 58 ARG HD3 . 27781 1 699 . 1 1 68 68 ARG C C 13 177.739 0.000 . 1 . . . . . 58 ARG C . 27781 1 700 . 1 1 68 68 ARG CA C 13 52.772 0.063 . 1 . . . . . 58 ARG CA . 27781 1 701 . 1 1 68 68 ARG CB C 13 33.129 0.049 . 1 . . . . . 58 ARG CB . 27781 1 702 . 1 1 68 68 ARG CG C 13 26.652 0.052 . 1 . . . . . 58 ARG CG . 27781 1 703 . 1 1 68 68 ARG CD C 13 42.839 0.006 . 1 . . . . . 58 ARG CD . 27781 1 704 . 1 1 68 68 ARG N N 15 115.544 0.059 . 1 . . . . . 58 ARG N . 27781 1 705 . 1 1 69 69 ASP H H 1 8.057 0.015 . 1 . . . . . 59 ASP H . 27781 1 706 . 1 1 69 69 ASP HA H 1 4.962 0.005 . 1 . . . . . 59 ASP HA . 27781 1 707 . 1 1 69 69 ASP HB2 H 1 3.225 0.007 . 2 . . . . . 59 ASP HB2 . 27781 1 708 . 1 1 69 69 ASP HB3 H 1 2.416 0.016 . 2 . . . . . 59 ASP HB3 . 27781 1 709 . 1 1 69 69 ASP CA C 13 51.705 0.007 . 1 . . . . . 59 ASP CA . 27781 1 710 . 1 1 69 69 ASP CB C 13 42.177 0.138 . 1 . . . . . 59 ASP CB . 27781 1 711 . 1 1 69 69 ASP N N 15 121.906 0.070 . 1 . . . . . 59 ASP N . 27781 1 712 . 1 1 70 70 GLY HA2 H 1 3.912 0.027 . 2 . . . . . 60 GLY HA2 . 27781 1 713 . 1 1 70 70 GLY HA3 H 1 3.818 0.044 . 2 . . . . . 60 GLY HA3 . 27781 1 714 . 1 1 70 70 GLY C C 13 174.579 0.013 . 1 . . . . . 60 GLY C . 27781 1 715 . 1 1 70 70 GLY CA C 13 46.667 0.046 . 1 . . . . . 60 GLY CA . 27781 1 716 . 1 1 71 71 ALA H H 1 7.870 0.008 . 1 . . . . . 61 ALA H . 27781 1 717 . 1 1 71 71 ALA HA H 1 4.503 0.037 . 1 . . . . . 61 ALA HA . 27781 1 718 . 1 1 71 71 ALA HB1 H 1 1.398 0.047 . 1 . . . . . 61 ALA HB1 . 27781 1 719 . 1 1 71 71 ALA HB2 H 1 1.398 0.047 . 1 . . . . . 61 ALA HB2 . 27781 1 720 . 1 1 71 71 ALA HB3 H 1 1.398 0.047 . 1 . . . . . 61 ALA HB3 . 27781 1 721 . 1 1 71 71 ALA C C 13 177.538 0.019 . 1 . . . . . 61 ALA C . 27781 1 722 . 1 1 71 71 ALA CA C 13 51.375 0.040 . 1 . . . . . 61 ALA CA . 27781 1 723 . 1 1 71 71 ALA CB C 13 19.368 0.090 . 1 . . . . . 61 ALA CB . 27781 1 724 . 1 1 71 71 ALA N N 15 122.446 0.065 . 1 . . . . . 61 ALA N . 27781 1 725 . 1 1 72 72 GLY H H 1 8.039 0.007 . 1 . . . . . 62 GLY H . 27781 1 726 . 1 1 72 72 GLY HA2 H 1 4.152 0.039 . 1 . . . . . 62 GLY HA2 . 27781 1 727 . 1 1 72 72 GLY HA3 H 1 3.555 0.054 . 1 . . . . . 62 GLY HA3 . 27781 1 728 . 1 1 72 72 GLY C C 13 175.653 0.000 . 1 . . . . . 62 GLY C . 27781 1 729 . 1 1 72 72 GLY CA C 13 45.377 0.070 . 1 . . . . . 62 GLY CA . 27781 1 730 . 1 1 72 72 GLY N N 15 107.646 0.053 . 1 . . . . . 62 GLY N . 27781 1 731 . 1 1 73 73 LYS H H 1 8.590 0.009 . 1 . . . . . 63 LYS H . 27781 1 732 . 1 1 73 73 LYS HA H 1 4.437 0.032 . 1 . . . . . 63 LYS HA . 27781 1 733 . 1 1 73 73 LYS HB2 H 1 1.675 0.030 . 1 . . . . . 63 LYS HB2 . 27781 1 734 . 1 1 73 73 LYS HB3 H 1 1.675 0.030 . 1 . . . . . 63 LYS HB3 . 27781 1 735 . 1 1 73 73 LYS HG2 H 1 1.317 0.037 . 1 . . . . . 63 LYS HG2 . 27781 1 736 . 1 1 73 73 LYS HG3 H 1 1.316 0.035 . 1 . . . . . 63 LYS HG3 . 27781 1 737 . 1 1 73 73 LYS HD2 H 1 1.541 0.008 . 1 . . . . . 63 LYS HD2 . 27781 1 738 . 1 1 73 73 LYS HD3 H 1 1.541 0.008 . 1 . . . . . 63 LYS HD3 . 27781 1 739 . 1 1 73 73 LYS HE2 H 1 2.829 0.014 . 1 . . . . . 63 LYS HE2 . 27781 1 740 . 1 1 73 73 LYS HE3 H 1 2.829 0.014 . 1 . . . . . 63 LYS HE3 . 27781 1 741 . 1 1 73 73 LYS C C 13 175.621 0.000 . 1 . . . . . 63 LYS C . 27781 1 742 . 1 1 73 73 LYS CA C 13 55.993 0.036 . 1 . . . . . 63 LYS CA . 27781 1 743 . 1 1 73 73 LYS CB C 13 32.554 0.086 . 1 . . . . . 63 LYS CB . 27781 1 744 . 1 1 73 73 LYS CG C 13 25.945 0.051 . 1 . . . . . 63 LYS CG . 27781 1 745 . 1 1 73 73 LYS CD C 13 29.034 0.062 . 1 . . . . . 63 LYS CD . 27781 1 746 . 1 1 73 73 LYS CE C 13 42.627 0.047 . 1 . . . . . 63 LYS CE . 27781 1 747 . 1 1 73 73 LYS N N 15 121.693 0.045 . 1 . . . . . 63 LYS N . 27781 1 748 . 1 1 74 74 TYR H H 1 8.881 0.012 . 1 . . . . . 64 TYR H . 27781 1 749 . 1 1 74 74 TYR HA H 1 4.448 0.000 . 1 . . . . . 64 TYR HA . 27781 1 750 . 1 1 74 74 TYR HB2 H 1 2.822 0.000 . 2 . . . . . 64 TYR HB2 . 27781 1 751 . 1 1 74 74 TYR HB3 H 1 2.655 0.002 . 2 . . . . . 64 TYR HB3 . 27781 1 752 . 1 1 74 74 TYR HD1 H 1 7.064 0.006 . 1 . . . . . 64 TYR HD1 . 27781 1 753 . 1 1 74 74 TYR HD2 H 1 7.064 0.006 . 1 . . . . . 64 TYR HD2 . 27781 1 754 . 1 1 74 74 TYR HE1 H 1 6.777 0.001 . 1 . . . . . 64 TYR HE1 . 27781 1 755 . 1 1 74 74 TYR HE2 H 1 6.777 0.001 . 1 . . . . . 64 TYR HE2 . 27781 1 756 . 1 1 74 74 TYR C C 13 176.845 0.000 . 1 . . . . . 64 TYR C . 27781 1 757 . 1 1 74 74 TYR CA C 13 56.858 0.029 . 1 . . . . . 64 TYR CA . 27781 1 758 . 1 1 74 74 TYR CB C 13 41.936 0.100 . 1 . . . . . 64 TYR CB . 27781 1 759 . 1 1 74 74 TYR CD1 C 13 131.611 0.008 . 1 . . . . . 64 TYR CD1 . 27781 1 760 . 1 1 74 74 TYR CD2 C 13 131.611 0.008 . 1 . . . . . 64 TYR CD2 . 27781 1 761 . 1 1 74 74 TYR CE1 C 13 117.419 0.000 . 1 . . . . . 64 TYR CE1 . 27781 1 762 . 1 1 74 74 TYR CE2 C 13 117.419 0.000 . 1 . . . . . 64 TYR CE2 . 27781 1 763 . 1 1 74 74 TYR N N 15 118.013 0.052 . 1 . . . . . 64 TYR N . 27781 1 764 . 1 1 75 75 PHE H H 1 9.185 0.026 . 1 . . . . . 65 PHE H . 27781 1 765 . 1 1 75 75 PHE HA H 1 5.028 0.009 . 1 . . . . . 65 PHE HA . 27781 1 766 . 1 1 75 75 PHE HB2 H 1 3.371 0.022 . 2 . . . . . 65 PHE HB2 . 27781 1 767 . 1 1 75 75 PHE HB3 H 1 2.669 0.032 . 2 . . . . . 65 PHE HB3 . 27781 1 768 . 1 1 75 75 PHE HD1 H 1 6.684 0.010 . 1 . . . . . 65 PHE HD1 . 27781 1 769 . 1 1 75 75 PHE HD2 H 1 6.684 0.010 . 1 . . . . . 65 PHE HD2 . 27781 1 770 . 1 1 75 75 PHE HE1 H 1 6.969 0.008 . 1 . . . . . 65 PHE HE1 . 27781 1 771 . 1 1 75 75 PHE HE2 H 1 6.969 0.008 . 1 . . . . . 65 PHE HE2 . 27781 1 772 . 1 1 75 75 PHE HZ H 1 6.750 0.000 . 1 . . . . . 65 PHE HZ . 27781 1 773 . 1 1 75 75 PHE CA C 13 57.534 0.096 . 1 . . . . . 65 PHE CA . 27781 1 774 . 1 1 75 75 PHE CB C 13 42.008 0.098 . 1 . . . . . 65 PHE CB . 27781 1 775 . 1 1 75 75 PHE CD1 C 13 131.597 0.216 . 1 . . . . . 65 PHE CD1 . 27781 1 776 . 1 1 75 75 PHE CD2 C 13 131.597 0.216 . 1 . . . . . 65 PHE CD2 . 27781 1 777 . 1 1 75 75 PHE CE1 C 13 130.014 0.002 . 1 . . . . . 65 PHE CE1 . 27781 1 778 . 1 1 75 75 PHE CE2 C 13 130.014 0.002 . 1 . . . . . 65 PHE CE2 . 27781 1 779 . 1 1 75 75 PHE CZ C 13 128.711 0.000 . 1 . . . . . 65 PHE CZ . 27781 1 780 . 1 1 75 75 PHE N N 15 116.548 0.053 . 1 . . . . . 65 PHE N . 27781 1 781 . 1 1 76 76 LEU HA H 1 4.688 0.000 . 1 . . . . . 66 LEU HA . 27781 1 782 . 1 1 76 76 LEU HB2 H 1 1.686 0.000 . 2 . . . . . 66 LEU HB2 . 27781 1 783 . 1 1 76 76 LEU HB3 H 1 1.202 0.000 . 2 . . . . . 66 LEU HB3 . 27781 1 784 . 1 1 76 76 LEU HG H 1 1.665 0.000 . 1 . . . . . 66 LEU HG . 27781 1 785 . 1 1 76 76 LEU HD11 H 1 0.271 0.005 . 2 . . . . . 66 LEU HD11 . 27781 1 786 . 1 1 76 76 LEU HD12 H 1 0.271 0.005 . 2 . . . . . 66 LEU HD12 . 27781 1 787 . 1 1 76 76 LEU HD13 H 1 0.271 0.005 . 2 . . . . . 66 LEU HD13 . 27781 1 788 . 1 1 76 76 LEU HD21 H 1 0.687 0.007 . 2 . . . . . 66 LEU HD21 . 27781 1 789 . 1 1 76 76 LEU HD22 H 1 0.687 0.007 . 2 . . . . . 66 LEU HD22 . 27781 1 790 . 1 1 76 76 LEU HD23 H 1 0.687 0.007 . 2 . . . . . 66 LEU HD23 . 27781 1 791 . 1 1 76 76 LEU C C 13 184.180 0.000 . 1 . . . . . 66 LEU C . 27781 1 792 . 1 1 76 76 LEU CA C 13 56.214 0.000 . 1 . . . . . 66 LEU CA . 27781 1 793 . 1 1 76 76 LEU CB C 13 44.153 0.031 . 1 . . . . . 66 LEU CB . 27781 1 794 . 1 1 76 76 LEU CG C 13 27.388 0.000 . 1 . . . . . 66 LEU CG . 27781 1 795 . 1 1 76 76 LEU CD1 C 13 25.750 0.012 . 2 . . . . . 66 LEU CD1 . 27781 1 796 . 1 1 76 76 LEU CD2 C 13 24.453 0.006 . 2 . . . . . 66 LEU CD2 . 27781 1 797 . 1 1 77 77 TRP HA H 1 5.069 0.022 . 1 . . . . . 67 TRP HA . 27781 1 798 . 1 1 77 77 TRP HB2 H 1 3.455 0.011 . 2 . . . . . 67 TRP HB2 . 27781 1 799 . 1 1 77 77 TRP HB3 H 1 3.342 0.010 . 2 . . . . . 67 TRP HB3 . 27781 1 800 . 1 1 77 77 TRP HD1 H 1 7.203 0.009 . 1 . . . . . 67 TRP HD1 . 27781 1 801 . 1 1 77 77 TRP HE1 H 1 10.127 0.006 . 1 . . . . . 67 TRP HE1 . 27781 1 802 . 1 1 77 77 TRP HZ2 H 1 7.473 0.004 . 1 . . . . . 67 TRP HZ2 . 27781 1 803 . 1 1 77 77 TRP HZ3 H 1 7.483 0.006 . 1 . . . . . 67 TRP HZ3 . 27781 1 804 . 1 1 77 77 TRP HH2 H 1 7.232 0.003 . 1 . . . . . 67 TRP HH2 . 27781 1 805 . 1 1 77 77 TRP C C 13 174.411 0.000 . 1 . . . . . 67 TRP C . 27781 1 806 . 1 1 77 77 TRP CA C 13 57.845 0.149 . 1 . . . . . 67 TRP CA . 27781 1 807 . 1 1 77 77 TRP CB C 13 29.977 0.087 . 1 . . . . . 67 TRP CB . 27781 1 808 . 1 1 77 77 TRP CD1 C 13 126.189 0.020 . 1 . . . . . 67 TRP CD1 . 27781 1 809 . 1 1 77 77 TRP CZ2 C 13 114.002 0.060 . 1 . . . . . 67 TRP CZ2 . 27781 1 810 . 1 1 77 77 TRP CZ3 C 13 124.116 0.113 . 1 . . . . . 67 TRP CZ3 . 27781 1 811 . 1 1 77 77 TRP CH2 C 13 123.956 0.014 . 1 . . . . . 67 TRP CH2 . 27781 1 812 . 1 1 77 77 TRP NE1 N 15 129.202 0.079 . 1 . . . . . 67 TRP NE1 . 27781 1 813 . 1 1 78 78 VAL H H 1 8.395 0.007 . 1 . . . . . 68 VAL H . 27781 1 814 . 1 1 78 78 VAL N N 15 119.454 0.052 . 1 . . . . . 68 VAL N . 27781 1 815 . 1 1 79 79 VAL HA H 1 3.418 0.003 . 1 . . . . . 69 VAL HA . 27781 1 816 . 1 1 79 79 VAL HB H 1 1.452 0.000 . 1 . . . . . 69 VAL HB . 27781 1 817 . 1 1 79 79 VAL HG11 H 1 0.105 0.002 . 2 . . . . . 69 VAL HG11 . 27781 1 818 . 1 1 79 79 VAL HG12 H 1 0.105 0.002 . 2 . . . . . 69 VAL HG12 . 27781 1 819 . 1 1 79 79 VAL HG13 H 1 0.105 0.002 . 2 . . . . . 69 VAL HG13 . 27781 1 820 . 1 1 79 79 VAL HG21 H 1 0.764 0.002 . 2 . . . . . 69 VAL HG21 . 27781 1 821 . 1 1 79 79 VAL HG22 H 1 0.764 0.002 . 2 . . . . . 69 VAL HG22 . 27781 1 822 . 1 1 79 79 VAL HG23 H 1 0.764 0.002 . 2 . . . . . 69 VAL HG23 . 27781 1 823 . 1 1 79 79 VAL C C 13 174.036 0.000 . 1 . . . . . 69 VAL C . 27781 1 824 . 1 1 79 79 VAL CA C 13 63.876 0.076 . 1 . . . . . 69 VAL CA . 27781 1 825 . 1 1 79 79 VAL CB C 13 32.087 0.041 . 1 . . . . . 69 VAL CB . 27781 1 826 . 1 1 79 79 VAL CG1 C 13 22.105 0.125 . 2 . . . . . 69 VAL CG1 . 27781 1 827 . 1 1 79 79 VAL CG2 C 13 21.667 0.000 . 2 . . . . . 69 VAL CG2 . 27781 1 828 . 1 1 80 80 LYS H H 1 7.538 0.006 . 1 . . . . . 70 LYS H . 27781 1 829 . 1 1 80 80 LYS HA H 1 4.709 0.025 . 1 . . . . . 70 LYS HA . 27781 1 830 . 1 1 80 80 LYS HB2 H 1 1.403 0.024 . 2 . . . . . 70 LYS HB2 . 27781 1 831 . 1 1 80 80 LYS HB3 H 1 1.331 0.060 . 2 . . . . . 70 LYS HB3 . 27781 1 832 . 1 1 80 80 LYS HG2 H 1 1.129 0.018 . 2 . . . . . 70 LYS HG2 . 27781 1 833 . 1 1 80 80 LYS HG3 H 1 0.635 0.003 . 2 . . . . . 70 LYS HG3 . 27781 1 834 . 1 1 80 80 LYS HD2 H 1 1.655 0.021 . 2 . . . . . 70 LYS HD2 . 27781 1 835 . 1 1 80 80 LYS HD3 H 1 1.772 0.053 . 2 . . . . . 70 LYS HD3 . 27781 1 836 . 1 1 80 80 LYS HE2 H 1 2.859 0.034 . 2 . . . . . 70 LYS HE2 . 27781 1 837 . 1 1 80 80 LYS HE3 H 1 2.917 0.033 . 2 . . . . . 70 LYS HE3 . 27781 1 838 . 1 1 80 80 LYS C C 13 176.112 0.047 . 1 . . . . . 70 LYS C . 27781 1 839 . 1 1 80 80 LYS CA C 13 54.507 0.014 . 1 . . . . . 70 LYS CA . 27781 1 840 . 1 1 80 80 LYS CB C 13 35.664 0.143 . 1 . . . . . 70 LYS CB . 27781 1 841 . 1 1 80 80 LYS CG C 13 25.025 0.075 . 1 . . . . . 70 LYS CG . 27781 1 842 . 1 1 80 80 LYS CD C 13 29.290 0.009 . 1 . . . . . 70 LYS CD . 27781 1 843 . 1 1 80 80 LYS CE C 13 41.617 0.003 . 1 . . . . . 70 LYS CE . 27781 1 844 . 1 1 80 80 LYS N N 15 122.001 0.011 . 1 . . . . . 70 LYS N . 27781 1 845 . 1 1 81 81 PHE H H 1 9.173 0.030 . 1 . . . . . 71 PHE H . 27781 1 846 . 1 1 81 81 PHE HA H 1 4.877 0.050 . 1 . . . . . 71 PHE HA . 27781 1 847 . 1 1 81 81 PHE HB2 H 1 2.699 0.046 . 2 . . . . . 71 PHE HB2 . 27781 1 848 . 1 1 81 81 PHE HB3 H 1 3.385 0.002 . 2 . . . . . 71 PHE HB3 . 27781 1 849 . 1 1 81 81 PHE HD1 H 1 7.138 0.000 . 1 . . . . . 71 PHE HD1 . 27781 1 850 . 1 1 81 81 PHE HD2 H 1 7.138 0.000 . 1 . . . . . 71 PHE HD2 . 27781 1 851 . 1 1 81 81 PHE C C 13 176.077 0.000 . 1 . . . . . 71 PHE C . 27781 1 852 . 1 1 81 81 PHE CA C 13 56.807 0.075 . 1 . . . . . 71 PHE CA . 27781 1 853 . 1 1 81 81 PHE CB C 13 44.001 0.113 . 1 . . . . . 71 PHE CB . 27781 1 854 . 1 1 81 81 PHE CD1 C 13 130.815 0.000 . 1 . . . . . 71 PHE CD1 . 27781 1 855 . 1 1 81 81 PHE CD2 C 13 130.815 0.000 . 1 . . . . . 71 PHE CD2 . 27781 1 856 . 1 1 81 81 PHE N N 15 117.422 0.082 . 1 . . . . . 71 PHE N . 27781 1 857 . 1 1 82 82 ASN H H 1 9.418 0.008 . 1 . . . . . 72 ASN H . 27781 1 858 . 1 1 82 82 ASN HA H 1 4.833 0.031 . 1 . . . . . 72 ASN HA . 27781 1 859 . 1 1 82 82 ASN HB2 H 1 3.044 0.033 . 1 . . . . . 72 ASN HB2 . 27781 1 860 . 1 1 82 82 ASN HB3 H 1 3.044 0.033 . 1 . . . . . 72 ASN HB3 . 27781 1 861 . 1 1 82 82 ASN C C 13 175.212 0.000 . 1 . . . . . 72 ASN C . 27781 1 862 . 1 1 82 82 ASN CA C 13 54.853 0.084 . 1 . . . . . 72 ASN CA . 27781 1 863 . 1 1 82 82 ASN CB C 13 39.396 0.108 . 1 . . . . . 72 ASN CB . 27781 1 864 . 1 1 82 82 ASN N N 15 118.371 0.106 . 1 . . . . . 72 ASN N . 27781 1 865 . 1 1 83 83 SER H H 1 7.557 0.009 . 1 . . . . . 73 SER H . 27781 1 866 . 1 1 83 83 SER HA H 1 4.763 0.000 . 1 . . . . . 73 SER HA . 27781 1 867 . 1 1 83 83 SER HB2 H 1 4.139 0.000 . 2 . . . . . 73 SER HB2 . 27781 1 868 . 1 1 83 83 SER HB3 H 1 3.944 0.000 . 2 . . . . . 73 SER HB3 . 27781 1 869 . 1 1 83 83 SER C C 13 173.887 0.017 . 1 . . . . . 73 SER C . 27781 1 870 . 1 1 83 83 SER CA C 13 56.904 0.125 . 1 . . . . . 73 SER CA . 27781 1 871 . 1 1 83 83 SER CB C 13 67.012 0.185 . 1 . . . . . 73 SER CB . 27781 1 872 . 1 1 83 83 SER N N 15 109.639 0.067 . 1 . . . . . 73 SER N . 27781 1 873 . 1 1 84 84 LEU H H 1 8.655 0.011 . 1 . . . . . 74 LEU H . 27781 1 874 . 1 1 84 84 LEU HA H 1 3.538 0.023 . 1 . . . . . 74 LEU HA . 27781 1 875 . 1 1 84 84 LEU HB2 H 1 1.491 0.011 . 2 . . . . . 74 LEU HB2 . 27781 1 876 . 1 1 84 84 LEU HB3 H 1 1.026 0.011 . 2 . . . . . 74 LEU HB3 . 27781 1 877 . 1 1 84 84 LEU HG H 1 0.770 0.024 . 1 . . . . . 74 LEU HG . 27781 1 878 . 1 1 84 84 LEU HD11 H 1 0.219 0.019 . 2 . . . . . 74 LEU HD11 . 27781 1 879 . 1 1 84 84 LEU HD12 H 1 0.219 0.019 . 2 . . . . . 74 LEU HD12 . 27781 1 880 . 1 1 84 84 LEU HD13 H 1 0.219 0.019 . 2 . . . . . 74 LEU HD13 . 27781 1 881 . 1 1 84 84 LEU HD21 H 1 0.047 0.018 . 2 . . . . . 74 LEU HD21 . 27781 1 882 . 1 1 84 84 LEU HD22 H 1 0.047 0.018 . 2 . . . . . 74 LEU HD22 . 27781 1 883 . 1 1 84 84 LEU HD23 H 1 0.047 0.018 . 2 . . . . . 74 LEU HD23 . 27781 1 884 . 1 1 84 84 LEU C C 13 177.985 0.000 . 1 . . . . . 74 LEU C . 27781 1 885 . 1 1 84 84 LEU CA C 13 57.044 0.053 . 1 . . . . . 74 LEU CA . 27781 1 886 . 1 1 84 84 LEU CB C 13 41.963 0.140 . 1 . . . . . 74 LEU CB . 27781 1 887 . 1 1 84 84 LEU CG C 13 26.274 0.057 . 1 . . . . . 74 LEU CG . 27781 1 888 . 1 1 84 84 LEU CD1 C 13 23.209 0.104 . 2 . . . . . 74 LEU CD1 . 27781 1 889 . 1 1 84 84 LEU CD2 C 13 24.906 0.000 . 2 . . . . . 74 LEU CD2 . 27781 1 890 . 1 1 84 84 LEU N N 15 120.798 0.036 . 1 . . . . . 74 LEU N . 27781 1 891 . 1 1 85 85 ASN H H 1 8.341 0.005 . 1 . . . . . 75 ASN H . 27781 1 892 . 1 1 85 85 ASN HA H 1 4.198 0.021 . 1 . . . . . 75 ASN HA . 27781 1 893 . 1 1 85 85 ASN HB2 H 1 2.709 0.046 . 1 . . . . . 75 ASN HB2 . 27781 1 894 . 1 1 85 85 ASN HB3 H 1 2.707 0.043 . 1 . . . . . 75 ASN HB3 . 27781 1 895 . 1 1 85 85 ASN C C 13 176.863 0.040 . 1 . . . . . 75 ASN C . 27781 1 896 . 1 1 85 85 ASN CA C 13 57.113 0.097 . 1 . . . . . 75 ASN CA . 27781 1 897 . 1 1 85 85 ASN CB C 13 38.226 0.019 . 1 . . . . . 75 ASN CB . 27781 1 898 . 1 1 85 85 ASN N N 15 115.111 0.031 . 1 . . . . . 75 ASN N . 27781 1 899 . 1 1 86 86 GLU H H 1 7.520 0.008 . 1 . . . . . 76 GLU H . 27781 1 900 . 1 1 86 86 GLU HA H 1 3.935 0.029 . 1 . . . . . 76 GLU HA . 27781 1 901 . 1 1 86 86 GLU HB2 H 1 2.281 0.029 . 2 . . . . . 76 GLU HB2 . 27781 1 902 . 1 1 86 86 GLU HB3 H 1 2.101 0.045 . 2 . . . . . 76 GLU HB3 . 27781 1 903 . 1 1 86 86 GLU HG2 H 1 2.262 0.028 . 2 . . . . . 76 GLU HG2 . 27781 1 904 . 1 1 86 86 GLU HG3 H 1 2.084 0.048 . 2 . . . . . 76 GLU HG3 . 27781 1 905 . 1 1 86 86 GLU C C 13 177.872 0.000 . 1 . . . . . 76 GLU C . 27781 1 906 . 1 1 86 86 GLU CA C 13 59.150 0.081 . 1 . . . . . 76 GLU CA . 27781 1 907 . 1 1 86 86 GLU CB C 13 31.427 0.175 . 1 . . . . . 76 GLU CB . 27781 1 908 . 1 1 86 86 GLU CG C 13 37.428 0.124 . 1 . . . . . 76 GLU CG . 27781 1 909 . 1 1 86 86 GLU N N 15 118.013 0.051 . 1 . . . . . 76 GLU N . 27781 1 910 . 1 1 87 87 LEU H H 1 6.727 0.041 . 1 . . . . . 77 LEU H . 27781 1 911 . 1 1 87 87 LEU HA H 1 2.151 0.000 . 1 . . . . . 77 LEU HA . 27781 1 912 . 1 1 87 87 LEU HB2 H 1 1.642 0.006 . 2 . . . . . 77 LEU HB2 . 27781 1 913 . 1 1 87 87 LEU HB3 H 1 1.134 0.005 . 2 . . . . . 77 LEU HB3 . 27781 1 914 . 1 1 87 87 LEU HG H 1 1.399 0.015 . 1 . . . . . 77 LEU HG . 27781 1 915 . 1 1 87 87 LEU HD11 H 1 0.482 0.002 . 2 . . . . . 77 LEU HD11 . 27781 1 916 . 1 1 87 87 LEU HD12 H 1 0.482 0.002 . 2 . . . . . 77 LEU HD12 . 27781 1 917 . 1 1 87 87 LEU HD13 H 1 0.482 0.002 . 2 . . . . . 77 LEU HD13 . 27781 1 918 . 1 1 87 87 LEU HD21 H 1 0.841 0.019 . 2 . . . . . 77 LEU HD21 . 27781 1 919 . 1 1 87 87 LEU HD22 H 1 0.841 0.019 . 2 . . . . . 77 LEU HD22 . 27781 1 920 . 1 1 87 87 LEU HD23 H 1 0.841 0.019 . 2 . . . . . 77 LEU HD23 . 27781 1 921 . 1 1 87 87 LEU CA C 13 58.510 0.080 . 1 . . . . . 77 LEU CA . 27781 1 922 . 1 1 87 87 LEU CB C 13 42.342 0.021 . 1 . . . . . 77 LEU CB . 27781 1 923 . 1 1 87 87 LEU CG C 13 28.483 0.000 . 1 . . . . . 77 LEU CG . 27781 1 924 . 1 1 87 87 LEU CD1 C 13 24.109 0.014 . 2 . . . . . 77 LEU CD1 . 27781 1 925 . 1 1 87 87 LEU CD2 C 13 28.298 0.070 . 2 . . . . . 77 LEU CD2 . 27781 1 926 . 1 1 87 87 LEU N N 15 122.850 0.103 . 1 . . . . . 77 LEU N . 27781 1 927 . 1 1 88 88 VAL HA H 1 2.714 0.021 . 1 . . . . . 78 VAL HA . 27781 1 928 . 1 1 88 88 VAL HB H 1 1.377 0.041 . 1 . . . . . 78 VAL HB . 27781 1 929 . 1 1 88 88 VAL HG11 H 1 -0.400 0.013 . 2 . . . . . 78 VAL HG11 . 27781 1 930 . 1 1 88 88 VAL HG12 H 1 -0.400 0.013 . 2 . . . . . 78 VAL HG12 . 27781 1 931 . 1 1 88 88 VAL HG13 H 1 -0.400 0.013 . 2 . . . . . 78 VAL HG13 . 27781 1 932 . 1 1 88 88 VAL HG21 H 1 0.050 0.019 . 2 . . . . . 78 VAL HG21 . 27781 1 933 . 1 1 88 88 VAL HG22 H 1 0.050 0.019 . 2 . . . . . 78 VAL HG22 . 27781 1 934 . 1 1 88 88 VAL HG23 H 1 0.050 0.019 . 2 . . . . . 78 VAL HG23 . 27781 1 935 . 1 1 88 88 VAL CA C 13 66.307 0.028 . 1 . . . . . 78 VAL CA . 27781 1 936 . 1 1 88 88 VAL CB C 13 31.538 0.049 . 1 . . . . . 78 VAL CB . 27781 1 937 . 1 1 88 88 VAL CG1 C 13 22.460 0.014 . 2 . . . . . 78 VAL CG1 . 27781 1 938 . 1 1 88 88 VAL CG2 C 13 20.924 0.025 . 2 . . . . . 78 VAL CG2 . 27781 1 939 . 1 1 89 89 ASP HA H 1 4.160 0.028 . 1 . . . . . 79 ASP HA . 27781 1 940 . 1 1 89 89 ASP HB2 H 1 2.564 0.036 . 1 . . . . . 79 ASP HB2 . 27781 1 941 . 1 1 89 89 ASP HB3 H 1 2.574 0.034 . 1 . . . . . 79 ASP HB3 . 27781 1 942 . 1 1 89 89 ASP C C 13 180.042 0.000 . 1 . . . . . 79 ASP C . 27781 1 943 . 1 1 89 89 ASP CA C 13 58.045 0.034 . 1 . . . . . 79 ASP CA . 27781 1 944 . 1 1 89 89 ASP CB C 13 40.403 0.061 . 1 . . . . . 79 ASP CB . 27781 1 945 . 1 1 90 90 TYR H H 1 7.788 0.010 . 1 . . . . . 80 TYR H . 27781 1 946 . 1 1 90 90 TYR HA H 1 3.978 0.005 . 1 . . . . . 80 TYR HA . 27781 1 947 . 1 1 90 90 TYR HB2 H 1 2.886 0.009 . 2 . . . . . 80 TYR HB2 . 27781 1 948 . 1 1 90 90 TYR HB3 H 1 2.460 0.001 . 2 . . . . . 80 TYR HB3 . 27781 1 949 . 1 1 90 90 TYR HD1 H 1 7.273 0.000 . 1 . . . . . 80 TYR HD1 . 27781 1 950 . 1 1 90 90 TYR HD2 H 1 7.273 0.000 . 1 . . . . . 80 TYR HD2 . 27781 1 951 . 1 1 90 90 TYR HE1 H 1 6.805 0.000 . 1 . . . . . 80 TYR HE1 . 27781 1 952 . 1 1 90 90 TYR HE2 H 1 6.805 0.000 . 1 . . . . . 80 TYR HE2 . 27781 1 953 . 1 1 90 90 TYR CA C 13 61.604 0.015 . 1 . . . . . 80 TYR CA . 27781 1 954 . 1 1 90 90 TYR CB C 13 39.913 0.014 . 1 . . . . . 80 TYR CB . 27781 1 955 . 1 1 90 90 TYR CD1 C 13 130.990 0.000 . 1 . . . . . 80 TYR CD1 . 27781 1 956 . 1 1 90 90 TYR CD2 C 13 130.990 0.000 . 1 . . . . . 80 TYR CD2 . 27781 1 957 . 1 1 90 90 TYR CE1 C 13 117.038 0.000 . 1 . . . . . 80 TYR CE1 . 27781 1 958 . 1 1 90 90 TYR CE2 C 13 117.038 0.000 . 1 . . . . . 80 TYR CE2 . 27781 1 959 . 1 1 90 90 TYR N N 15 120.990 0.019 . 1 . . . . . 80 TYR N . 27781 1 960 . 1 1 91 91 HIS HE1 H 1 7.683 0.000 . 1 . . . . . 81 HIS HE1 . 27781 1 961 . 1 1 91 91 HIS C C 13 173.775 0.000 . 1 . . . . . 81 HIS C . 27781 1 962 . 1 1 91 91 HIS CA C 13 58.017 0.000 . 1 . . . . . 81 HIS CA . 27781 1 963 . 1 1 91 91 HIS CB C 13 30.395 0.000 . 1 . . . . . 81 HIS CB . 27781 1 964 . 1 1 91 91 HIS CE1 C 13 137.753 0.000 . 1 . . . . . 81 HIS CE1 . 27781 1 965 . 1 1 92 92 ARG H H 1 7.238 0.006 . 1 . . . . . 82 ARG H . 27781 1 966 . 1 1 92 92 ARG HA H 1 3.965 0.012 . 1 . . . . . 82 ARG HA . 27781 1 967 . 1 1 92 92 ARG HB2 H 1 3.466 0.040 . 1 . . . . . 82 ARG HB2 . 27781 1 968 . 1 1 92 92 ARG HB3 H 1 3.466 0.040 . 1 . . . . . 82 ARG HB3 . 27781 1 969 . 1 1 92 92 ARG HG2 H 1 1.544 0.000 . 2 . . . . . 82 ARG HG2 . 27781 1 970 . 1 1 92 92 ARG HG3 H 1 1.466 0.000 . 2 . . . . . 82 ARG HG3 . 27781 1 971 . 1 1 92 92 ARG HD2 H 1 3.101 0.000 . 1 . . . . . 82 ARG HD2 . 27781 1 972 . 1 1 92 92 ARG HD3 H 1 3.101 0.000 . 1 . . . . . 82 ARG HD3 . 27781 1 973 . 1 1 92 92 ARG C C 13 178.469 0.000 . 1 . . . . . 82 ARG C . 27781 1 974 . 1 1 92 92 ARG CA C 13 58.249 0.038 . 1 . . . . . 82 ARG CA . 27781 1 975 . 1 1 92 92 ARG CB C 13 30.538 0.006 . 1 . . . . . 82 ARG CB . 27781 1 976 . 1 1 92 92 ARG CG C 13 27.628 0.005 . 1 . . . . . 82 ARG CG . 27781 1 977 . 1 1 92 92 ARG CD C 13 43.134 0.038 . 1 . . . . . 82 ARG CD . 27781 1 978 . 1 1 92 92 ARG N N 15 116.381 0.094 . 1 . . . . . 82 ARG N . 27781 1 979 . 1 1 93 93 SER H H 1 7.221 0.006 . 1 . . . . . 83 SER H . 27781 1 980 . 1 1 93 93 SER HA H 1 3.794 0.044 . 1 . . . . . 83 SER HA . 27781 1 981 . 1 1 93 93 SER HB2 H 1 3.557 0.036 . 1 . . . . . 83 SER HB2 . 27781 1 982 . 1 1 93 93 SER HB3 H 1 3.563 0.040 . 1 . . . . . 83 SER HB3 . 27781 1 983 . 1 1 93 93 SER C C 13 172.874 0.000 . 1 . . . . . 83 SER C . 27781 1 984 . 1 1 93 93 SER CA C 13 58.114 0.014 . 1 . . . . . 83 SER CA . 27781 1 985 . 1 1 93 93 SER CB C 13 64.661 0.143 . 1 . . . . . 83 SER CB . 27781 1 986 . 1 1 93 93 SER N N 15 107.968 0.070 . 1 . . . . . 83 SER N . 27781 1 987 . 1 1 94 94 THR H H 1 7.204 0.007 . 1 . . . . . 84 THR H . 27781 1 988 . 1 1 94 94 THR HA H 1 4.381 0.003 . 1 . . . . . 84 THR HA . 27781 1 989 . 1 1 94 94 THR HB H 1 2.929 0.006 . 1 . . . . . 84 THR HB . 27781 1 990 . 1 1 94 94 THR HG21 H 1 1.262 0.003 . 1 . . . . . 84 THR HG21 . 27781 1 991 . 1 1 94 94 THR HG22 H 1 1.262 0.003 . 1 . . . . . 84 THR HG22 . 27781 1 992 . 1 1 94 94 THR HG23 H 1 1.262 0.003 . 1 . . . . . 84 THR HG23 . 27781 1 993 . 1 1 94 94 THR CA C 13 63.221 0.023 . 1 . . . . . 84 THR CA . 27781 1 994 . 1 1 94 94 THR CB C 13 70.587 0.071 . 1 . . . . . 84 THR CB . 27781 1 995 . 1 1 94 94 THR CG2 C 13 21.490 0.017 . 1 . . . . . 84 THR CG2 . 27781 1 996 . 1 1 94 94 THR N N 15 120.266 0.055 . 1 . . . . . 84 THR N . 27781 1 997 . 1 1 96 96 VAL HA H 1 3.466 0.000 . 1 . . . . . 86 VAL HA . 27781 1 998 . 1 1 96 96 VAL HB H 1 1.221 0.033 . 1 . . . . . 86 VAL HB . 27781 1 999 . 1 1 96 96 VAL HG11 H 1 0.134 0.047 . 2 . . . . . 86 VAL HG11 . 27781 1 1000 . 1 1 96 96 VAL HG12 H 1 0.134 0.047 . 2 . . . . . 86 VAL HG12 . 27781 1 1001 . 1 1 96 96 VAL HG13 H 1 0.134 0.047 . 2 . . . . . 86 VAL HG13 . 27781 1 1002 . 1 1 96 96 VAL HG21 H 1 0.184 0.008 . 2 . . . . . 86 VAL HG21 . 27781 1 1003 . 1 1 96 96 VAL HG22 H 1 0.184 0.008 . 2 . . . . . 86 VAL HG22 . 27781 1 1004 . 1 1 96 96 VAL HG23 H 1 0.184 0.008 . 2 . . . . . 86 VAL HG23 . 27781 1 1005 . 1 1 96 96 VAL C C 13 172.874 0.000 . 1 . . . . . 86 VAL C . 27781 1 1006 . 1 1 96 96 VAL CA C 13 62.679 0.000 . 1 . . . . . 86 VAL CA . 27781 1 1007 . 1 1 96 96 VAL CB C 13 31.906 0.000 . 1 . . . . . 86 VAL CB . 27781 1 1008 . 1 1 96 96 VAL CG1 C 13 19.548 0.068 . 2 . . . . . 86 VAL CG1 . 27781 1 1009 . 1 1 96 96 VAL CG2 C 13 21.295 0.159 . 2 . . . . . 86 VAL CG2 . 27781 1 1010 . 1 1 97 97 SER H H 1 7.529 0.019 . 1 . . . . . 87 SER H . 27781 1 1011 . 1 1 97 97 SER HA H 1 4.518 0.000 . 1 . . . . . 87 SER HA . 27781 1 1012 . 1 1 97 97 SER HB2 H 1 3.470 0.000 . 2 . . . . . 87 SER HB2 . 27781 1 1013 . 1 1 97 97 SER HB3 H 1 3.415 0.000 . 2 . . . . . 87 SER HB3 . 27781 1 1014 . 1 1 97 97 SER C C 13 174.815 0.000 . 1 . . . . . 87 SER C . 27781 1 1015 . 1 1 97 97 SER CA C 13 54.388 0.001 . 1 . . . . . 87 SER CA . 27781 1 1016 . 1 1 97 97 SER CB C 13 64.787 0.111 . 1 . . . . . 87 SER CB . 27781 1 1017 . 1 1 97 97 SER N N 15 110.306 0.053 . 1 . . . . . 87 SER N . 27781 1 1018 . 1 1 98 98 ARG HA H 1 3.709 0.000 . 1 . . . . . 88 ARG HA . 27781 1 1019 . 1 1 98 98 ARG HB2 H 1 1.273 0.056 . 2 . . . . . 88 ARG HB2 . 27781 1 1020 . 1 1 98 98 ARG HB3 H 1 1.390 0.004 . 2 . . . . . 88 ARG HB3 . 27781 1 1021 . 1 1 98 98 ARG HG2 H 1 1.050 0.087 . 1 . . . . . 88 ARG HG2 . 27781 1 1022 . 1 1 98 98 ARG HG3 H 1 1.022 0.081 . 1 . . . . . 88 ARG HG3 . 27781 1 1023 . 1 1 98 98 ARG HD2 H 1 2.471 0.000 . 1 . . . . . 88 ARG HD2 . 27781 1 1024 . 1 1 98 98 ARG HD3 H 1 2.471 0.000 . 1 . . . . . 88 ARG HD3 . 27781 1 1025 . 1 1 98 98 ARG C C 13 176.390 0.000 . 1 . . . . . 88 ARG C . 27781 1 1026 . 1 1 98 98 ARG CA C 13 57.084 0.042 . 1 . . . . . 88 ARG CA . 27781 1 1027 . 1 1 98 98 ARG CB C 13 30.233 0.062 . 1 . . . . . 88 ARG CB . 27781 1 1028 . 1 1 98 98 ARG CG C 13 26.527 0.140 . 1 . . . . . 88 ARG CG . 27781 1 1029 . 1 1 98 98 ARG CD C 13 42.863 0.084 . 1 . . . . . 88 ARG CD . 27781 1 1030 . 1 1 99 99 ASN H H 1 8.055 0.017 . 1 . . . . . 89 ASN H . 27781 1 1031 . 1 1 99 99 ASN HA H 1 4.686 0.029 . 1 . . . . . 89 ASN HA . 27781 1 1032 . 1 1 99 99 ASN HB2 H 1 2.716 0.041 . 1 . . . . . 89 ASN HB2 . 27781 1 1033 . 1 1 99 99 ASN HB3 H 1 2.715 0.042 . 1 . . . . . 89 ASN HB3 . 27781 1 1034 . 1 1 99 99 ASN C C 13 174.030 0.000 . 1 . . . . . 89 ASN C . 27781 1 1035 . 1 1 99 99 ASN CA C 13 53.719 0.033 . 1 . . . . . 89 ASN CA . 27781 1 1036 . 1 1 99 99 ASN CB C 13 40.381 0.068 . 1 . . . . . 89 ASN CB . 27781 1 1037 . 1 1 99 99 ASN N N 15 114.795 0.044 . 1 . . . . . 89 ASN N . 27781 1 1038 . 1 1 100 100 GLN H H 1 7.404 0.007 . 1 . . . . . 90 GLN H . 27781 1 1039 . 1 1 100 100 GLN HA H 1 4.372 0.000 . 1 . . . . . 90 GLN HA . 27781 1 1040 . 1 1 100 100 GLN HB2 H 1 1.618 0.000 . 2 . . . . . 90 GLN HB2 . 27781 1 1041 . 1 1 100 100 GLN HB3 H 1 1.524 0.000 . 2 . . . . . 90 GLN HB3 . 27781 1 1042 . 1 1 100 100 GLN HG2 H 1 1.867 0.004 . 2 . . . . . 90 GLN HG2 . 27781 1 1043 . 1 1 100 100 GLN HG3 H 1 1.782 0.000 . 2 . . . . . 90 GLN HG3 . 27781 1 1044 . 1 1 100 100 GLN C C 13 173.892 0.000 . 1 . . . . . 90 GLN C . 27781 1 1045 . 1 1 100 100 GLN CA C 13 54.981 0.472 . 1 . . . . . 90 GLN CA . 27781 1 1046 . 1 1 100 100 GLN CB C 13 32.066 0.062 . 1 . . . . . 90 GLN CB . 27781 1 1047 . 1 1 100 100 GLN CG C 13 33.625 0.049 . 1 . . . . . 90 GLN CG . 27781 1 1048 . 1 1 100 100 GLN N N 15 117.894 0.071 . 1 . . . . . 90 GLN N . 27781 1 1049 . 1 1 101 101 GLN H H 1 8.566 0.020 . 1 . . . . . 91 GLN H . 27781 1 1050 . 1 1 101 101 GLN HA H 1 3.901 0.000 . 1 . . . . . 91 GLN HA . 27781 1 1051 . 1 1 101 101 GLN HB2 H 1 1.935 0.046 . 2 . . . . . 91 GLN HB2 . 27781 1 1052 . 1 1 101 101 GLN HB3 H 1 1.839 0.000 . 2 . . . . . 91 GLN HB3 . 27781 1 1053 . 1 1 101 101 GLN HG2 H 1 1.908 0.000 . 2 . . . . . 91 GLN HG2 . 27781 1 1054 . 1 1 101 101 GLN HG3 H 1 1.850 0.000 . 2 . . . . . 91 GLN HG3 . 27781 1 1055 . 1 1 101 101 GLN C C 13 172.713 0.000 . 1 . . . . . 91 GLN C . 27781 1 1056 . 1 1 101 101 GLN CA C 13 54.881 0.238 . 1 . . . . . 91 GLN CA . 27781 1 1057 . 1 1 101 101 GLN CB C 13 28.160 0.080 . 1 . . . . . 91 GLN CB . 27781 1 1058 . 1 1 101 101 GLN CG C 13 33.814 0.004 . 1 . . . . . 91 GLN CG . 27781 1 1059 . 1 1 101 101 GLN N N 15 121.481 0.205 . 1 . . . . . 91 GLN N . 27781 1 1060 . 1 1 102 102 ILE H H 1 7.837 0.028 . 1 . . . . . 92 ILE H . 27781 1 1061 . 1 1 102 102 ILE HA H 1 3.649 0.019 . 1 . . . . . 92 ILE HA . 27781 1 1062 . 1 1 102 102 ILE HB H 1 0.996 0.015 . 1 . . . . . 92 ILE HB . 27781 1 1063 . 1 1 102 102 ILE HG12 H 1 -0.673 0.006 . 2 . . . . . 92 ILE HG12 . 27781 1 1064 . 1 1 102 102 ILE HG13 H 1 -0.752 0.003 . 2 . . . . . 92 ILE HG13 . 27781 1 1065 . 1 1 102 102 ILE HG21 H 1 0.351 0.013 . 1 . . . . . 92 ILE HG21 . 27781 1 1066 . 1 1 102 102 ILE HG22 H 1 0.351 0.013 . 1 . . . . . 92 ILE HG22 . 27781 1 1067 . 1 1 102 102 ILE HG23 H 1 0.351 0.013 . 1 . . . . . 92 ILE HG23 . 27781 1 1068 . 1 1 102 102 ILE HD11 H 1 0.178 0.025 . 1 . . . . . 92 ILE HD11 . 27781 1 1069 . 1 1 102 102 ILE HD12 H 1 0.178 0.025 . 1 . . . . . 92 ILE HD12 . 27781 1 1070 . 1 1 102 102 ILE HD13 H 1 0.178 0.025 . 1 . . . . . 92 ILE HD13 . 27781 1 1071 . 1 1 102 102 ILE C C 13 172.731 0.000 . 1 . . . . . 92 ILE C . 27781 1 1072 . 1 1 102 102 ILE CA C 13 60.800 0.051 . 1 . . . . . 92 ILE CA . 27781 1 1073 . 1 1 102 102 ILE CB C 13 40.435 0.074 . 1 . . . . . 92 ILE CB . 27781 1 1074 . 1 1 102 102 ILE CG1 C 13 24.887 0.068 . 1 . . . . . 92 ILE CG1 . 27781 1 1075 . 1 1 102 102 ILE CG2 C 13 16.905 0.103 . 1 . . . . . 92 ILE CG2 . 27781 1 1076 . 1 1 102 102 ILE CD1 C 13 13.616 0.051 . 1 . . . . . 92 ILE CD1 . 27781 1 1077 . 1 1 102 102 ILE N N 15 124.368 0.033 . 1 . . . . . 92 ILE N . 27781 1 1078 . 1 1 103 103 PHE H H 1 8.162 0.013 . 1 . . . . . 93 PHE H . 27781 1 1079 . 1 1 103 103 PHE HA H 1 4.528 0.003 . 1 . . . . . 93 PHE HA . 27781 1 1080 . 1 1 103 103 PHE HB2 H 1 2.627 0.012 . 2 . . . . . 93 PHE HB2 . 27781 1 1081 . 1 1 103 103 PHE HB3 H 1 2.771 0.000 . 2 . . . . . 93 PHE HB3 . 27781 1 1082 . 1 1 103 103 PHE HD1 H 1 6.687 0.003 . 1 . . . . . 93 PHE HD1 . 27781 1 1083 . 1 1 103 103 PHE HD2 H 1 6.687 0.003 . 1 . . . . . 93 PHE HD2 . 27781 1 1084 . 1 1 103 103 PHE C C 13 175.371 0.000 . 1 . . . . . 93 PHE C . 27781 1 1085 . 1 1 103 103 PHE CA C 13 54.568 0.081 . 1 . . . . . 93 PHE CA . 27781 1 1086 . 1 1 103 103 PHE CB C 13 40.879 0.142 . 1 . . . . . 93 PHE CB . 27781 1 1087 . 1 1 103 103 PHE CD1 C 13 131.965 0.038 . 1 . . . . . 93 PHE CD1 . 27781 1 1088 . 1 1 103 103 PHE CD2 C 13 131.965 0.038 . 1 . . . . . 93 PHE CD2 . 27781 1 1089 . 1 1 103 103 PHE N N 15 125.331 0.039 . 1 . . . . . 93 PHE N . 27781 1 1090 . 1 1 104 104 LEU H H 1 8.083 0.008 . 1 . . . . . 94 LEU H . 27781 1 1091 . 1 1 104 104 LEU HA H 1 4.256 0.006 . 1 . . . . . 94 LEU HA . 27781 1 1092 . 1 1 104 104 LEU HB2 H 1 0.855 0.000 . 2 . . . . . 94 LEU HB2 . 27781 1 1093 . 1 1 104 104 LEU HB3 H 1 0.082 0.003 . 2 . . . . . 94 LEU HB3 . 27781 1 1094 . 1 1 104 104 LEU HG H 1 1.184 0.002 . 1 . . . . . 94 LEU HG . 27781 1 1095 . 1 1 104 104 LEU HD11 H 1 -0.052 0.004 . 2 . . . . . 94 LEU HD11 . 27781 1 1096 . 1 1 104 104 LEU HD12 H 1 -0.052 0.004 . 2 . . . . . 94 LEU HD12 . 27781 1 1097 . 1 1 104 104 LEU HD13 H 1 -0.052 0.004 . 2 . . . . . 94 LEU HD13 . 27781 1 1098 . 1 1 104 104 LEU HD21 H 1 0.181 0.023 . 2 . . . . . 94 LEU HD21 . 27781 1 1099 . 1 1 104 104 LEU HD22 H 1 0.181 0.023 . 2 . . . . . 94 LEU HD22 . 27781 1 1100 . 1 1 104 104 LEU HD23 H 1 0.181 0.023 . 2 . . . . . 94 LEU HD23 . 27781 1 1101 . 1 1 104 104 LEU C C 13 177.322 0.000 . 1 . . . . . 94 LEU C . 27781 1 1102 . 1 1 104 104 LEU CA C 13 55.005 0.005 . 1 . . . . . 94 LEU CA . 27781 1 1103 . 1 1 104 104 LEU CB C 13 38.924 0.163 . 1 . . . . . 94 LEU CB . 27781 1 1104 . 1 1 104 104 LEU CG C 13 25.350 0.000 . 1 . . . . . 94 LEU CG . 27781 1 1105 . 1 1 104 104 LEU CD1 C 13 25.410 0.007 . 2 . . . . . 94 LEU CD1 . 27781 1 1106 . 1 1 104 104 LEU CD2 C 13 21.884 0.000 . 2 . . . . . 94 LEU CD2 . 27781 1 1107 . 1 1 104 104 LEU N N 15 119.352 0.013 . 1 . . . . . 94 LEU N . 27781 1 1108 . 1 1 105 105 ARG H H 1 8.339 0.012 . 1 . . . . . 95 ARG H . 27781 1 1109 . 1 1 105 105 ARG HA H 1 4.698 0.042 . 1 . . . . . 95 ARG HA . 27781 1 1110 . 1 1 105 105 ARG HB2 H 1 1.801 0.040 . 2 . . . . . 95 ARG HB2 . 27781 1 1111 . 1 1 105 105 ARG HB3 H 1 1.908 0.039 . 2 . . . . . 95 ARG HB3 . 27781 1 1112 . 1 1 105 105 ARG HG2 H 1 1.601 0.000 . 1 . . . . . 95 ARG HG2 . 27781 1 1113 . 1 1 105 105 ARG HG3 H 1 1.601 0.000 . 1 . . . . . 95 ARG HG3 . 27781 1 1114 . 1 1 105 105 ARG HD2 H 1 3.217 0.000 . 1 . . . . . 95 ARG HD2 . 27781 1 1115 . 1 1 105 105 ARG HD3 H 1 3.217 0.000 . 1 . . . . . 95 ARG HD3 . 27781 1 1116 . 1 1 105 105 ARG C C 13 174.621 0.000 . 1 . . . . . 95 ARG C . 27781 1 1117 . 1 1 105 105 ARG CA C 13 54.775 0.025 . 1 . . . . . 95 ARG CA . 27781 1 1118 . 1 1 105 105 ARG CB C 13 33.932 0.032 . 1 . . . . . 95 ARG CB . 27781 1 1119 . 1 1 105 105 ARG CG C 13 26.531 0.013 . 1 . . . . . 95 ARG CG . 27781 1 1120 . 1 1 105 105 ARG CD C 13 43.435 0.000 . 1 . . . . . 95 ARG CD . 27781 1 1121 . 1 1 105 105 ARG N N 15 123.174 0.007 . 1 . . . . . 95 ARG N . 27781 1 1122 . 1 1 106 106 ASP H H 1 8.310 0.027 . 1 . . . . . 96 ASP H . 27781 1 1123 . 1 1 106 106 ASP HA H 1 4.451 0.000 . 1 . . . . . 96 ASP HA . 27781 1 1124 . 1 1 106 106 ASP HB2 H 1 2.810 0.000 . 2 . . . . . 96 ASP HB2 . 27781 1 1125 . 1 1 106 106 ASP HB3 H 1 2.639 0.000 . 2 . . . . . 96 ASP HB3 . 27781 1 1126 . 1 1 106 106 ASP CA C 13 56.504 0.025 . 1 . . . . . 96 ASP CA . 27781 1 1127 . 1 1 106 106 ASP CB C 13 42.039 0.008 . 1 . . . . . 96 ASP CB . 27781 1 1128 . 1 1 106 106 ASP N N 15 128.977 0.024 . 1 . . . . . 96 ASP N . 27781 1 stop_ save_