data_51799 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51799 _Entry.Title ; Complex of Wasp-interacting Protein (WIP) and the SH3 domain of cortactin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-23 _Entry.Accession_date 2023-01-23 _Entry.Last_release_date 2023-01-24 _Entry.Original_release_date 2023-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Chemical Shifts of the SH3 domain of cortactin (residues 494-550) in complex with Wasp-interacting Protein (WIP) and chemical shifts of the WIP cortactin-binding site residues 165-183 when bound to the SH3 domain of cortactin. ; _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 Chana Sokolik . G. . 0000-0002-7527-1839 51799 2 Jordan Chill . H. . 0000-0002-9518-824X 51799 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51799 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 51799 '15N chemical shifts' 61 51799 '1H chemical shifts' 466 51799 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-02-10 . original BMRB . 51799 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51799 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39914658 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A triple-pose complex between an extended WIP motif and a C-terminal SH3 domain modulates cortactin activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2025 _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 Chana Sokolik . G. . . 51799 1 2 Jordan Chill . H. . . 51799 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Wasp-interacting protein (WIP), cortactin, cortactin SH3 domain, cortactin-WIP complex, cortactin SH3 domain bound to WIP' 51799 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51799 _Assembly.ID 1 _Assembly.Name 'WASp-interacting protein (WIP)-cortactin SH3 domain complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 Cort-SH3 1 $entity_1 . . yes native no no . . . 51799 1 2 WIP(165-205) 2 $entity_2 . . yes native yes yes . ligand . 51799 1 3 WIP(165-183) 3 $entity_3 . . yes native yes yes . ligand . 51799 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51799 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GITAVALYDYQAAGDDEISF DPDDIITNIEMIDDGWWRGV CKGRYGLFPANYVELRQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 17-73 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6458.15 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 17 GLY . 51799 1 2 18 ILE . 51799 1 3 19 THR . 51799 1 4 20 ALA . 51799 1 5 21 VAL . 51799 1 6 22 ALA . 51799 1 7 23 LEU . 51799 1 8 24 TYR . 51799 1 9 25 ASP . 51799 1 10 26 TYR . 51799 1 11 27 GLN . 51799 1 12 28 ALA . 51799 1 13 29 ALA . 51799 1 14 30 GLY . 51799 1 15 31 ASP . 51799 1 16 32 ASP . 51799 1 17 33 GLU . 51799 1 18 34 ILE . 51799 1 19 35 SER . 51799 1 20 36 PHE . 51799 1 21 37 ASP . 51799 1 22 38 PRO . 51799 1 23 39 ASP . 51799 1 24 40 ASP . 51799 1 25 41 ILE . 51799 1 26 42 ILE . 51799 1 27 43 THR . 51799 1 28 44 ASN . 51799 1 29 45 ILE . 51799 1 30 46 GLU . 51799 1 31 47 MET . 51799 1 32 48 ILE . 51799 1 33 49 ASP . 51799 1 34 50 ASP . 51799 1 35 51 GLY . 51799 1 36 52 TRP . 51799 1 37 53 TRP . 51799 1 38 54 ARG . 51799 1 39 55 GLY . 51799 1 40 56 VAL . 51799 1 41 57 CYS . 51799 1 42 58 LYS . 51799 1 43 59 GLY . 51799 1 44 60 ARG . 51799 1 45 61 TYR . 51799 1 46 62 GLY . 51799 1 47 63 LEU . 51799 1 48 64 PHE . 51799 1 49 65 PRO . 51799 1 50 66 ALA . 51799 1 51 67 ASN . 51799 1 52 68 TYR . 51799 1 53 69 VAL . 51799 1 54 70 GLU . 51799 1 55 71 LEU . 51799 1 56 72 ARG . 51799 1 57 73 GLN . 51799 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 . GLY 1 1 51799 1 . ILE 2 2 51799 1 . THR 3 3 51799 1 . ALA 4 4 51799 1 . VAL 5 5 51799 1 . ALA 6 6 51799 1 . LEU 7 7 51799 1 . TYR 8 8 51799 1 . ASP 9 9 51799 1 . TYR 10 10 51799 1 . GLN 11 11 51799 1 . ALA 12 12 51799 1 . ALA 13 13 51799 1 . GLY 14 14 51799 1 . ASP 15 15 51799 1 . ASP 16 16 51799 1 . GLU 17 17 51799 1 . ILE 18 18 51799 1 . SER 19 19 51799 1 . PHE 20 20 51799 1 . ASP 21 21 51799 1 . PRO 22 22 51799 1 . ASP 23 23 51799 1 . ASP 24 24 51799 1 . ILE 25 25 51799 1 . ILE 26 26 51799 1 . THR 27 27 51799 1 . ASN 28 28 51799 1 . ILE 29 29 51799 1 . GLU 30 30 51799 1 . MET 31 31 51799 1 . ILE 32 32 51799 1 . ASP 33 33 51799 1 . ASP 34 34 51799 1 . GLY 35 35 51799 1 . TRP 36 36 51799 1 . TRP 37 37 51799 1 . ARG 38 38 51799 1 . GLY 39 39 51799 1 . VAL 40 40 51799 1 . CYS 41 41 51799 1 . LYS 42 42 51799 1 . GLY 43 43 51799 1 . ARG 44 44 51799 1 . TYR 45 45 51799 1 . GLY 46 46 51799 1 . LEU 47 47 51799 1 . PHE 48 48 51799 1 . PRO 49 49 51799 1 . ALA 50 50 51799 1 . ASN 51 51 51799 1 . TYR 52 52 51799 1 . VAL 53 53 51799 1 . GLU 54 54 51799 1 . LEU 55 55 51799 1 . ARG 56 56 51799 1 . GLN 57 57 51799 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51799 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; GQRNRMPPPRPDVGSKPDSI PPPVPSTPRPIQSSPHNRGS PP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 165-205 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4489.05 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 51799 2 2 165 GLN . 51799 2 3 166 ARG . 51799 2 4 167 ASN . 51799 2 5 168 ARG . 51799 2 6 169 MET . 51799 2 7 170 PRO . 51799 2 8 171 PRO . 51799 2 9 172 PRO . 51799 2 10 173 ARG . 51799 2 11 174 PRO . 51799 2 12 175 ASP . 51799 2 13 176 VAL . 51799 2 14 177 GLY . 51799 2 15 178 SER . 51799 2 16 179 LYS . 51799 2 17 180 PRO . 51799 2 18 181 ASP . 51799 2 19 182 SER . 51799 2 20 183 ILE . 51799 2 21 184 PRO . 51799 2 22 185 PRO . 51799 2 23 186 PRO . 51799 2 24 187 VAL . 51799 2 25 188 PRO . 51799 2 26 189 SER . 51799 2 27 190 THR . 51799 2 28 191 PRO . 51799 2 29 192 ARG . 51799 2 30 193 PRO . 51799 2 31 194 ILE . 51799 2 32 195 GLN . 51799 2 33 196 SER . 51799 2 34 197 SER . 51799 2 35 198 PRO . 51799 2 36 199 HIS . 51799 2 37 200 ASN . 51799 2 38 201 ARG . 51799 2 39 202 GLY . 51799 2 40 203 SER . 51799 2 41 204 PRO . 51799 2 42 205 PRO . 51799 2 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 . GLY 1 1 51799 2 . GLN 2 2 51799 2 . ARG 3 3 51799 2 . ASN 4 4 51799 2 . ARG 5 5 51799 2 . MET 6 6 51799 2 . PRO 7 7 51799 2 . PRO 8 8 51799 2 . PRO 9 9 51799 2 . ARG 10 10 51799 2 . PRO 11 11 51799 2 . ASP 12 12 51799 2 . VAL 13 13 51799 2 . GLY 14 14 51799 2 . SER 15 15 51799 2 . LYS 16 16 51799 2 . PRO 17 17 51799 2 . ASP 18 18 51799 2 . SER 19 19 51799 2 . ILE 20 20 51799 2 . PRO 21 21 51799 2 . PRO 22 22 51799 2 . PRO 23 23 51799 2 . VAL 24 24 51799 2 . PRO 25 25 51799 2 . SER 26 26 51799 2 . THR 27 27 51799 2 . PRO 28 28 51799 2 . ARG 29 29 51799 2 . PRO 30 30 51799 2 . ILE 31 31 51799 2 . GLN 32 32 51799 2 . SER 33 33 51799 2 . SER 34 34 51799 2 . PRO 35 35 51799 2 . HIS 36 36 51799 2 . ASN 37 37 51799 2 . ARG 38 38 51799 2 . GLY 39 39 51799 2 . SER 40 40 51799 2 . PRO 41 41 51799 2 . PRO 42 42 51799 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51799 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _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 ; QRNRMPPPRPDVGSKPDSI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 165-183 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2188.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 165 GLN . 51799 3 2 166 ARG . 51799 3 3 167 ASN . 51799 3 4 168 ARG . 51799 3 5 169 MET . 51799 3 6 170 PRO . 51799 3 7 171 PRO . 51799 3 8 172 PRO . 51799 3 9 173 ARG . 51799 3 10 174 PRO . 51799 3 11 175 ASP . 51799 3 12 176 VAL . 51799 3 13 177 GLY . 51799 3 14 178 SER . 51799 3 15 179 LYS . 51799 3 16 180 PRO . 51799 3 17 181 ASP . 51799 3 18 182 SER . 51799 3 19 183 ILE . 51799 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLN 1 1 51799 3 . ARG 2 2 51799 3 . ASN 3 3 51799 3 . ARG 4 4 51799 3 . MET 5 5 51799 3 . PRO 6 6 51799 3 . PRO 7 7 51799 3 . PRO 8 8 51799 3 . ARG 9 9 51799 3 . PRO 10 10 51799 3 . ASP 11 11 51799 3 . VAL 12 12 51799 3 . GLY 13 13 51799 3 . SER 14 14 51799 3 . LYS 15 15 51799 3 . PRO 16 16 51799 3 . ASP 17 17 51799 3 . SER 18 18 51799 3 . ILE 19 19 51799 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51799 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CTTN . 51799 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . WIPF1 . 51799 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . WIPF1 . 51799 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51799 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli T7Express . . plasmid . . pET-28-a(+) . . . 51799 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pET-28-a(+) . . . 51799 1 3 3 $entity_3 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 51799 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51799 _Sample.ID 1 _Sample.Name SH3(CN)_WIP165-205(U)_H2O _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM KPi at pH 6.6, 20 mM NaCl, 1 mM DTT, 0.02% NaN3' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'C-terminal SH3 domain of human cortactin' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.22 . . mM 0.01 . . . 51799 1 2 WIP165-205 'natural abundance' . . 2 $entity_2 . . 1.1 . . mM 0.05 . . . 51799 1 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 51799 1 4 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 51799 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51799 1 6 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 51799 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51799 _Sample.ID 2 _Sample.Name SH3(CN)_WIP165-205(U)_D2O _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM KPi at pH 6.6, 20 mM NaCl, 1 mM DTT, 0.02% NaN3' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal SH3 domain of human cortactin' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.22 . . mM . . . . 51799 2 2 WIP165-183 'natural abundance' . . 3 $entity_3 . . 1.1 . . mM . . . . 51799 2 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 51799 2 4 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 51799 2 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51799 2 6 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 51799 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51799 _Sample.ID 3 _Sample.Name SH3(DN)_WIP165-183(U)_H2O _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM KPi at pH 6.6, 20 mM NaCl, 1 mM DTT, 0.02% NaN3' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '93% H2O/7% 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 'C-terminal SH3 domain of human cortactin' '[U-99% 15N; U-95% 2H]' . . 1 $entity_1 . . 0.22 . . mM . . . . 51799 3 2 WIP165-183 'natural abundance' . . 3 $entity_3 . . 1.1 . . mM . . . . 51799 3 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 51799 3 4 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 51799 3 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51799 3 6 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 51799 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 51799 _Sample.ID 4 _Sample.Name SH3(DN)_WIP165-183(U)_D2O _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM KPi at pH 6.6, 20 mM NaCl, 1 mM DTT, 0.02% NaN3' _Sample.Aggregate_sample_number 4 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal SH3 domain of human cortactin' '[U-99% 15N; ~95% D2O]' . . 1 $entity_1 . . 0.22 . . mM . . . . 51799 4 2 WIP165-183 'natural abundance' . . 3 $entity_3 . . 1.1 . . mM . . . . 51799 4 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 51799 4 4 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 51799 4 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51799 4 6 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 51799 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51799 _Sample_condition_list.ID 1 _Sample_condition_list.Name Conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.195 . M 51799 1 pH 6.6 . pH 51799 1 pressure 1 . atm 51799 1 temperature 298 . K 51799 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51799 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 51799 1 processing . 51799 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51799 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name DRX700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51799 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 2 '2D 1H-13C TROSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 3 '3D H(CCO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 4 '3D CC(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 5 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 6 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 7 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 8 '2D 1H-1H NOESY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 9 '2D 1H-1H COSY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51799 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51799 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CS_ref_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 external direct 1 . . . . . 51799 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51799 1 N 15 DSS 'methyl protons' . . . . MHz 700.45 external indirect 0.101329118 . . . . . 51799 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51799 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Cort_WIP_BMRB_shifts _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 51799 1 2 '2D 1H-13C TROSY' . . . 51799 1 3 '3D H(CCO)NH' . . . 51799 1 4 '3D CC(CO)NH' . . . 51799 1 5 '2D 1H-1H TOCSY' . . . 51799 1 6 '2D 1H-1H NOESY' . . . 51799 1 7 '2D 1H-1H TOCSY' . . . 51799 1 8 '2D 1H-1H NOESY' . . . 51799 1 9 '2D 1H-1H COSY' . . . 51799 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51799 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 GLY H H 1 7.82 0.01 . 1 . . . . . 17 GLY H . 51799 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.73 0.01 . 2 . . . . . 17 GLY HA2 . 51799 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.73 0.01 . 2 . . . . . 17 GLY HA3 . 51799 1 4 . 1 . 1 1 1 GLY CA C 13 45.4 0.1 . 1 . . . . . 17 GLY CA . 51799 1 5 . 1 . 1 1 1 GLY N N 15 106.6 0.1 . 1 . . . . . 17 GLY N . 51799 1 6 . 1 . 1 2 2 ILE H H 1 8.79 0.01 . 1 . . . . . 18 ILE H . 51799 1 7 . 1 . 1 2 2 ILE HA H 1 3.92 0.01 . 1 . . . . . 18 ILE HA . 51799 1 8 . 1 . 1 2 2 ILE HB H 1 1.70 0.01 . 1 . . . . . 18 ILE HB . 51799 1 9 . 1 . 1 2 2 ILE HG12 H 1 1.56 0.01 . 2 . . . . . 18 ILE HG12 . 51799 1 10 . 1 . 1 2 2 ILE HG13 H 1 1.03 0.01 . 2 . . . . . 18 ILE HG13 . 51799 1 11 . 1 . 1 2 2 ILE HG21 H 1 0.68 0.01 . 1 . . . . . 18 ILE HG21 . 51799 1 12 . 1 . 1 2 2 ILE HG22 H 1 0.68 0.01 . 1 . . . . . 18 ILE HG22 . 51799 1 13 . 1 . 1 2 2 ILE HG23 H 1 0.68 0.01 . 1 . . . . . 18 ILE HG23 . 51799 1 14 . 1 . 1 2 2 ILE HD11 H 1 0.68 0.01 . 1 . . . . . 18 ILE HD11 . 51799 1 15 . 1 . 1 2 2 ILE HD12 H 1 0.68 0.01 . 1 . . . . . 18 ILE HD12 . 51799 1 16 . 1 . 1 2 2 ILE HD13 H 1 0.68 0.01 . 1 . . . . . 18 ILE HD13 . 51799 1 17 . 1 . 1 2 2 ILE CA C 13 62.1 0.1 . 1 . . . . . 18 ILE CA . 51799 1 18 . 1 . 1 2 2 ILE CB C 13 37.4 0.1 . 1 . . . . . 18 ILE CB . 51799 1 19 . 1 . 1 2 2 ILE CG2 C 13 18.1 0.1 . 1 . . . . . 18 ILE CG2 . 51799 1 20 . 1 . 1 2 2 ILE CD1 C 13 12.6 0.1 . 1 . . . . . 18 ILE CD1 . 51799 1 21 . 1 . 1 2 2 ILE N N 15 125.6 0.1 . 1 . . . . . 18 ILE N . 51799 1 22 . 1 . 1 3 3 THR H H 1 8.05 0.01 . 1 . . . . . 19 THR H . 51799 1 23 . 1 . 1 3 3 THR HA H 1 5.45 0.01 . 1 . . . . . 19 THR HA . 51799 1 24 . 1 . 1 3 3 THR HB H 1 3.98 0.01 . 1 . . . . . 19 THR HB . 51799 1 25 . 1 . 1 3 3 THR HG21 H 1 1.05 0.01 . 1 . . . . . 19 THR HG21 . 51799 1 26 . 1 . 1 3 3 THR HG22 H 1 1.05 0.01 . 1 . . . . . 19 THR HG22 . 51799 1 27 . 1 . 1 3 3 THR HG23 H 1 1.05 0.01 . 1 . . . . . 19 THR HG23 . 51799 1 28 . 1 . 1 3 3 THR CA C 13 59.7 0.1 . 1 . . . . . 19 THR CA . 51799 1 29 . 1 . 1 3 3 THR CB C 13 72.2 0.1 . 1 . . . . . 19 THR CB . 51799 1 30 . 1 . 1 3 3 THR CG2 C 13 22.2 0.1 . 1 . . . . . 19 THR CG2 . 51799 1 31 . 1 . 1 3 3 THR N N 15 116.5 0.1 . 1 . . . . . 19 THR N . 51799 1 32 . 1 . 1 4 4 ALA H H 1 9.17 0.01 . 1 . . . . . 20 ALA H . 51799 1 33 . 1 . 1 4 4 ALA HA H 1 4.98 0.01 . 1 . . . . . 20 ALA HA . 51799 1 34 . 1 . 1 4 4 ALA HB1 H 1 1.09 0.01 . 1 . . . . . 20 ALA HB1 . 51799 1 35 . 1 . 1 4 4 ALA HB2 H 1 1.09 0.01 . 1 . . . . . 20 ALA HB2 . 51799 1 36 . 1 . 1 4 4 ALA HB3 H 1 1.09 0.01 . 1 . . . . . 20 ALA HB3 . 51799 1 37 . 1 . 1 4 4 ALA CA C 13 50.6 0.1 . 1 . . . . . 20 ALA CA . 51799 1 38 . 1 . 1 4 4 ALA CB C 13 24.8 0.1 . 1 . . . . . 20 ALA CB . 51799 1 39 . 1 . 1 4 4 ALA N N 15 121.6 0.1 . 1 . . . . . 20 ALA N . 51799 1 40 . 1 . 1 5 5 VAL H H 1 8.58 0.01 . 1 . . . . . 21 VAL H . 51799 1 41 . 1 . 1 5 5 VAL HA H 1 4.78 0.01 . 1 . . . . . 21 VAL HA . 51799 1 42 . 1 . 1 5 5 VAL HB H 1 1.64 0.01 . 1 . . . . . 21 VAL HB . 51799 1 43 . 1 . 1 5 5 VAL HG11 H 1 0.78 0.01 . 2 . . . . . 21 VAL HG11 . 51799 1 44 . 1 . 1 5 5 VAL HG12 H 1 0.78 0.01 . 2 . . . . . 21 VAL HG12 . 51799 1 45 . 1 . 1 5 5 VAL HG13 H 1 0.78 0.01 . 2 . . . . . 21 VAL HG13 . 51799 1 46 . 1 . 1 5 5 VAL HG21 H 1 0.78 0.01 . 2 . . . . . 21 VAL HG21 . 51799 1 47 . 1 . 1 5 5 VAL HG22 H 1 0.78 0.01 . 2 . . . . . 21 VAL HG22 . 51799 1 48 . 1 . 1 5 5 VAL HG23 H 1 0.78 0.01 . 2 . . . . . 21 VAL HG23 . 51799 1 49 . 1 . 1 5 5 VAL CA C 13 58.7 0.1 . 1 . . . . . 21 VAL CA . 51799 1 50 . 1 . 1 5 5 VAL CB C 13 34.7 0.1 . 1 . . . . . 21 VAL CB . 51799 1 51 . 1 . 1 5 5 VAL CG1 C 13 21.6 0.1 . 2 . . . . . 21 VAL CG1 . 51799 1 52 . 1 . 1 5 5 VAL CG2 C 13 20.3 0.1 . 2 . . . . . 21 VAL CG2 . 51799 1 53 . 1 . 1 5 5 VAL N N 15 117.4 0.1 . 1 . . . . . 21 VAL N . 51799 1 54 . 1 . 1 6 6 ALA H H 1 8.61 0.01 . 1 . . . . . 22 ALA H . 51799 1 55 . 1 . 1 6 6 ALA HA H 1 3.87 0.01 . 1 . . . . . 22 ALA HA . 51799 1 56 . 1 . 1 6 6 ALA HB1 H 1 1.03 0.01 . 1 . . . . . 22 ALA HB1 . 51799 1 57 . 1 . 1 6 6 ALA HB2 H 1 1.03 0.01 . 1 . . . . . 22 ALA HB2 . 51799 1 58 . 1 . 1 6 6 ALA HB3 H 1 1.03 0.01 . 1 . . . . . 22 ALA HB3 . 51799 1 59 . 1 . 1 6 6 ALA CA C 13 52.7 0.1 . 1 . . . . . 22 ALA CA . 51799 1 60 . 1 . 1 6 6 ALA CB C 13 20.2 0.1 . 1 . . . . . 22 ALA CB . 51799 1 61 . 1 . 1 6 6 ALA N N 15 128.0 0.1 . 1 . . . . . 22 ALA N . 51799 1 62 . 1 . 1 7 7 LEU H H 1 9.10 0.01 . 1 . . . . . 23 LEU H . 51799 1 63 . 1 . 1 7 7 LEU HA H 1 3.94 0.01 . 1 . . . . . 23 LEU HA . 51799 1 64 . 1 . 1 7 7 LEU HB2 H 1 0.96 0.01 . 2 . . . . . 23 LEU HB2 . 51799 1 65 . 1 . 1 7 7 LEU HB3 H 1 0.41 0.01 . 2 . . . . . 23 LEU HB3 . 51799 1 66 . 1 . 1 7 7 LEU HG H 1 1.19 0.01 . 1 . . . . . 23 LEU HG . 51799 1 67 . 1 . 1 7 7 LEU HD11 H 1 0.55 0.01 . 2 . . . . . 23 LEU HD11 . 51799 1 68 . 1 . 1 7 7 LEU HD12 H 1 0.55 0.01 . 2 . . . . . 23 LEU HD12 . 51799 1 69 . 1 . 1 7 7 LEU HD13 H 1 0.55 0.01 . 2 . . . . . 23 LEU HD13 . 51799 1 70 . 1 . 1 7 7 LEU HD21 H 1 0.55 0.01 . 2 . . . . . 23 LEU HD21 . 51799 1 71 . 1 . 1 7 7 LEU HD22 H 1 0.55 0.01 . 2 . . . . . 23 LEU HD22 . 51799 1 72 . 1 . 1 7 7 LEU HD23 H 1 0.55 0.01 . 2 . . . . . 23 LEU HD23 . 51799 1 73 . 1 . 1 7 7 LEU CA C 13 55.1 0.1 . 1 . . . . . 23 LEU CA . 51799 1 74 . 1 . 1 7 7 LEU CB C 13 43.3 0.1 . 1 . . . . . 23 LEU CB . 51799 1 75 . 1 . 1 7 7 LEU CG C 13 26.5 0.1 . 1 . . . . . 23 LEU CG . 51799 1 76 . 1 . 1 7 7 LEU CD1 C 13 25.1 0.1 . 2 . . . . . 23 LEU CD1 . 51799 1 77 . 1 . 1 7 7 LEU CD2 C 13 21.6 0.1 . 2 . . . . . 23 LEU CD2 . 51799 1 78 . 1 . 1 7 7 LEU N N 15 124.0 0.1 . 1 . . . . . 23 LEU N . 51799 1 79 . 1 . 1 8 8 TYR H H 1 6.99 0.01 . 1 . . . . . 24 TYR H . 51799 1 80 . 1 . 1 8 8 TYR HA H 1 4.78 0.01 . 1 . . . . . 24 TYR HA . 51799 1 81 . 1 . 1 8 8 TYR HB2 H 1 3.10 0.01 . 2 . . . . . 24 TYR HB2 . 51799 1 82 . 1 . 1 8 8 TYR HB3 H 1 2.26 0.01 . 2 . . . . . 24 TYR HB3 . 51799 1 83 . 1 . 1 8 8 TYR HD1 H 1 6.68 0.01 . 4 . . . . . 24 TYR HD1 . 51799 1 84 . 1 . 1 8 8 TYR HD2 H 1 6.68 0.01 . 4 . . . . . 24 TYR HD2 . 51799 1 85 . 1 . 1 8 8 TYR HE1 H 1 6.55 0.01 . 4 . . . . . 24 TYR HE1 . 51799 1 86 . 1 . 1 8 8 TYR HE2 H 1 6.55 0.01 . 4 . . . . . 24 TYR HE2 . 51799 1 87 . 1 . 1 8 8 TYR CA C 13 54.2 0.1 . 1 . . . . . 24 TYR CA . 51799 1 88 . 1 . 1 8 8 TYR CB C 13 42.7 0.1 . 1 . . . . . 24 TYR CB . 51799 1 89 . 1 . 1 8 8 TYR CD1 C 13 133.6 0.1 . 4 . . . . . 24 TYR CD1 . 51799 1 90 . 1 . 1 8 8 TYR CD2 C 13 133.6 0.1 . 4 . . . . . 24 TYR CD2 . 51799 1 91 . 1 . 1 8 8 TYR CE1 C 13 117.5 0.1 . 4 . . . . . 24 TYR CE1 . 51799 1 92 . 1 . 1 8 8 TYR CE2 C 13 117.5 0.1 . 4 . . . . . 24 TYR CE2 . 51799 1 93 . 1 . 1 8 8 TYR N N 15 113.4 0.1 . 1 . . . . . 24 TYR N . 51799 1 94 . 1 . 1 9 9 ASP H H 1 8.50 0.01 . 1 . . . . . 25 ASP H . 51799 1 95 . 1 . 1 9 9 ASP HA H 1 4.90 0.01 . 1 . . . . . 25 ASP HA . 51799 1 96 . 1 . 1 9 9 ASP HB2 H 1 2.71 0.01 . 2 . . . . . 25 ASP HB2 . 51799 1 97 . 1 . 1 9 9 ASP HB3 H 1 2.64 0.01 . 2 . . . . . 25 ASP HB3 . 51799 1 98 . 1 . 1 9 9 ASP CA C 13 53.4 0.1 . 1 . . . . . 25 ASP CA . 51799 1 99 . 1 . 1 9 9 ASP CB C 13 41.9 0.1 . 1 . . . . . 25 ASP CB . 51799 1 100 . 1 . 1 9 9 ASP N N 15 114.6 0.1 . 1 . . . . . 25 ASP N . 51799 1 101 . 1 . 1 10 10 TYR H H 1 8.61 0.01 . 1 . . . . . 26 TYR H . 51799 1 102 . 1 . 1 10 10 TYR HA H 1 4.35 0.01 . 1 . . . . . 26 TYR HA . 51799 1 103 . 1 . 1 10 10 TYR HB2 H 1 2.48 0.01 . 2 . . . . . 26 TYR HB2 . 51799 1 104 . 1 . 1 10 10 TYR HB3 H 1 1.25 0.01 . 2 . . . . . 26 TYR HB3 . 51799 1 105 . 1 . 1 10 10 TYR HD1 H 1 6.87 0.01 . 4 . . . . . 26 TYR HD1 . 51799 1 106 . 1 . 1 10 10 TYR HD2 H 1 6.87 0.01 . 4 . . . . . 26 TYR HD2 . 51799 1 107 . 1 . 1 10 10 TYR HE1 H 1 6.78 0.01 . 4 . . . . . 26 TYR HE1 . 51799 1 108 . 1 . 1 10 10 TYR HE2 H 1 6.78 0.01 . 4 . . . . . 26 TYR HE2 . 51799 1 109 . 1 . 1 10 10 TYR CA C 13 59.2 0.1 . 1 . . . . . 26 TYR CA . 51799 1 110 . 1 . 1 10 10 TYR CB C 13 42.7 0.1 . 1 . . . . . 26 TYR CB . 51799 1 111 . 1 . 1 10 10 TYR CD1 C 13 133.4 0.1 . 4 . . . . . 26 TYR CD1 . 51799 1 112 . 1 . 1 10 10 TYR CD2 C 13 133.4 0.1 . 4 . . . . . 26 TYR CD2 . 51799 1 113 . 1 . 1 10 10 TYR CE1 C 13 118.0 0.1 . 4 . . . . . 26 TYR CE1 . 51799 1 114 . 1 . 1 10 10 TYR CE2 C 13 118.0 0.1 . 4 . . . . . 26 TYR CE2 . 51799 1 115 . 1 . 1 10 10 TYR N N 15 120.5 0.1 . 1 . . . . . 26 TYR N . 51799 1 116 . 1 . 1 11 11 GLN H H 1 7.06 0.01 . 1 . . . . . 27 GLN H . 51799 1 117 . 1 . 1 11 11 GLN HA H 1 4.24 0.01 . 1 . . . . . 27 GLN HA . 51799 1 118 . 1 . 1 11 11 GLN HB2 H 1 1.60 0.01 . 2 . . . . . 27 GLN HB2 . 51799 1 119 . 1 . 1 11 11 GLN HB3 H 1 1.60 0.01 . 2 . . . . . 27 GLN HB3 . 51799 1 120 . 1 . 1 11 11 GLN HG2 H 1 2.13 0.01 . 2 . . . . . 27 GLN HG2 . 51799 1 121 . 1 . 1 11 11 GLN HG3 H 1 2.07 0.01 . 2 . . . . . 27 GLN HG3 . 51799 1 122 . 1 . 1 11 11 GLN HE21 H 1 7.66 0.01 . 2 . . . . . 27 GLN HE21 . 51799 1 123 . 1 . 1 11 11 GLN HE22 H 1 7.07 0.01 . 2 . . . . . 27 GLN HE22 . 51799 1 124 . 1 . 1 11 11 GLN CA C 13 53.3 0.1 . 1 . . . . . 27 GLN CA . 51799 1 125 . 1 . 1 11 11 GLN CB C 13 29.3 0.1 . 1 . . . . . 27 GLN CB . 51799 1 126 . 1 . 1 11 11 GLN CG C 13 33.7 0.1 . 1 . . . . . 27 GLN CG . 51799 1 127 . 1 . 1 11 11 GLN N N 15 126.6 0.1 . 1 . . . . . 27 GLN N . 51799 1 128 . 1 . 1 11 11 GLN NE2 N 15 114.5 0.1 . 1 . . . . . 27 GLN NE2 . 51799 1 129 . 1 . 1 12 12 ALA H H 1 8.23 0.01 . 1 . . . . . 28 ALA H . 51799 1 130 . 1 . 1 12 12 ALA HA H 1 4.02 0.01 . 1 . . . . . 28 ALA HA . 51799 1 131 . 1 . 1 12 12 ALA HB1 H 1 1.13 0.01 . 1 . . . . . 28 ALA HB1 . 51799 1 132 . 1 . 1 12 12 ALA HB2 H 1 1.13 0.01 . 1 . . . . . 28 ALA HB2 . 51799 1 133 . 1 . 1 12 12 ALA HB3 H 1 1.13 0.01 . 1 . . . . . 28 ALA HB3 . 51799 1 134 . 1 . 1 12 12 ALA CA C 13 52.9 0.1 . 1 . . . . . 28 ALA CA . 51799 1 135 . 1 . 1 12 12 ALA CB C 13 20.1 0.1 . 1 . . . . . 28 ALA CB . 51799 1 136 . 1 . 1 12 12 ALA N N 15 126.3 0.1 . 1 . . . . . 28 ALA N . 51799 1 137 . 1 . 1 13 13 ALA H H 1 8.96 0.01 . 1 . . . . . 29 ALA H . 51799 1 138 . 1 . 1 13 13 ALA HA H 1 4.28 0.01 . 1 . . . . . 29 ALA HA . 51799 1 139 . 1 . 1 13 13 ALA HB1 H 1 1.41 0.01 . 1 . . . . . 29 ALA HB1 . 51799 1 140 . 1 . 1 13 13 ALA HB2 H 1 1.41 0.01 . 1 . . . . . 29 ALA HB2 . 51799 1 141 . 1 . 1 13 13 ALA HB3 H 1 1.41 0.01 . 1 . . . . . 29 ALA HB3 . 51799 1 142 . 1 . 1 13 13 ALA CA C 13 51.4 0.1 . 1 . . . . . 29 ALA CA . 51799 1 143 . 1 . 1 13 13 ALA CB C 13 19.1 0.1 . 1 . . . . . 29 ALA CB . 51799 1 144 . 1 . 1 13 13 ALA N N 15 126.6 0.1 . 1 . . . . . 29 ALA N . 51799 1 145 . 1 . 1 14 14 GLY H H 1 7.07 0.01 . 1 . . . . . 30 GLY H . 51799 1 146 . 1 . 1 14 14 GLY HA2 H 1 4.06 0.01 . 2 . . . . . 30 GLY HA2 . 51799 1 147 . 1 . 1 14 14 GLY HA3 H 1 3.89 0.01 . 2 . . . . . 30 GLY HA3 . 51799 1 148 . 1 . 1 14 14 GLY CA C 13 44.4 0.1 . 1 . . . . . 30 GLY CA . 51799 1 149 . 1 . 1 14 14 GLY N N 15 103.6 0.1 . 1 . . . . . 30 GLY N . 51799 1 150 . 1 . 1 15 15 ASP H H 1 8.62 0.01 . 1 . . . . . 31 ASP H . 51799 1 151 . 1 . 1 15 15 ASP HA H 1 4.39 0.01 . 1 . . . . . 31 ASP HA . 51799 1 152 . 1 . 1 15 15 ASP HB2 H 1 2.71 0.01 . 2 . . . . . 31 ASP HB2 . 51799 1 153 . 1 . 1 15 15 ASP HB3 H 1 2.58 0.01 . 2 . . . . . 31 ASP HB3 . 51799 1 154 . 1 . 1 15 15 ASP CA C 13 56.4 0.1 . 1 . . . . . 31 ASP CA . 51799 1 155 . 1 . 1 15 15 ASP CB C 13 40.5 0.1 . 1 . . . . . 31 ASP CB . 51799 1 156 . 1 . 1 15 15 ASP N N 15 118.8 0.1 . 1 . . . . . 31 ASP N . 51799 1 157 . 1 . 1 16 16 ASP H H 1 8.96 0.01 . 1 . . . . . 32 ASP H . 51799 1 158 . 1 . 1 16 16 ASP HA H 1 4.61 0.01 . 1 . . . . . 32 ASP HA . 51799 1 159 . 1 . 1 16 16 ASP HB2 H 1 2.79 0.01 . 2 . . . . . 32 ASP HB2 . 51799 1 160 . 1 . 1 16 16 ASP HB3 H 1 2.58 0.01 . 2 . . . . . 32 ASP HB3 . 51799 1 161 . 1 . 1 16 16 ASP CA C 13 53.1 0.1 . 1 . . . . . 32 ASP CA . 51799 1 162 . 1 . 1 16 16 ASP CB C 13 39.4 0.1 . 1 . . . . . 32 ASP CB . 51799 1 163 . 1 . 1 16 16 ASP N N 15 115.5 0.1 . 1 . . . . . 32 ASP N . 51799 1 164 . 1 . 1 17 17 GLU H H 1 7.56 0.01 . 1 . . . . . 33 GLU H . 51799 1 165 . 1 . 1 17 17 GLU HA H 1 5.41 0.01 . 1 . . . . . 33 GLU HA . 51799 1 166 . 1 . 1 17 17 GLU HB2 H 1 2.73 0.01 . 2 . . . . . 33 GLU HB2 . 51799 1 167 . 1 . 1 17 17 GLU HG2 H 1 2.11 0.01 . 2 . . . . . 33 GLU HG2 . 51799 1 168 . 1 . 1 17 17 GLU HG3 H 1 2.11 0.01 . 2 . . . . . 33 GLU HG3 . 51799 1 169 . 1 . 1 17 17 GLU CA C 13 54.8 0.1 . 1 . . . . . 33 GLU CA . 51799 1 170 . 1 . 1 17 17 GLU CB C 13 34.3 0.1 . 1 . . . . . 33 GLU CB . 51799 1 171 . 1 . 1 17 17 GLU CG C 13 35.9 0.1 . 1 . . . . . 33 GLU CG . 51799 1 172 . 1 . 1 17 17 GLU N N 15 120.5 0.1 . 1 . . . . . 33 GLU N . 51799 1 173 . 1 . 1 18 18 ILE H H 1 8.03 0.01 . 1 . . . . . 34 ILE H . 51799 1 174 . 1 . 1 18 18 ILE HA H 1 4.63 0.01 . 1 . . . . . 34 ILE HA . 51799 1 175 . 1 . 1 18 18 ILE HB H 1 1.99 0.01 . 1 . . . . . 34 ILE HB . 51799 1 176 . 1 . 1 18 18 ILE HG21 H 1 0.72 0.01 . 1 . . . . . 34 ILE HG21 . 51799 1 177 . 1 . 1 18 18 ILE HG22 H 1 0.72 0.01 . 1 . . . . . 34 ILE HG22 . 51799 1 178 . 1 . 1 18 18 ILE HG23 H 1 0.72 0.01 . 1 . . . . . 34 ILE HG23 . 51799 1 179 . 1 . 1 18 18 ILE HD11 H 1 0.72 0.01 . 1 . . . . . 34 ILE HD11 . 51799 1 180 . 1 . 1 18 18 ILE HD12 H 1 0.72 0.01 . 1 . . . . . 34 ILE HD12 . 51799 1 181 . 1 . 1 18 18 ILE HD13 H 1 0.72 0.01 . 1 . . . . . 34 ILE HD13 . 51799 1 182 . 1 . 1 18 18 ILE CA C 13 60.0 0.1 . 1 . . . . . 34 ILE CA . 51799 1 183 . 1 . 1 18 18 ILE CB C 13 40.9 0.1 . 1 . . . . . 34 ILE CB . 51799 1 184 . 1 . 1 18 18 ILE CG2 C 13 18.8 0.1 . 1 . . . . . 34 ILE CG2 . 51799 1 185 . 1 . 1 18 18 ILE CD1 C 13 15.1 0.1 . 1 . . . . . 34 ILE CD1 . 51799 1 186 . 1 . 1 18 18 ILE N N 15 111.8 0.1 . 1 . . . . . 34 ILE N . 51799 1 187 . 1 . 1 19 19 SER H H 1 6.93 0.01 . 1 . . . . . 35 SER H . 51799 1 188 . 1 . 1 19 19 SER HA H 1 4.92 0.01 . 1 . . . . . 35 SER HA . 51799 1 189 . 1 . 1 19 19 SER CA C 13 56.2 0.1 . 1 . . . . . 35 SER CA . 51799 1 190 . 1 . 1 19 19 SER CB C 13 66.5 0.1 . 1 . . . . . 35 SER CB . 51799 1 191 . 1 . 1 19 19 SER N N 15 109.0 0.1 . 1 . . . . . 35 SER N . 51799 1 192 . 1 . 1 20 20 PHE H H 1 8.53 0.01 . 1 . . . . . 36 PHE H . 51799 1 193 . 1 . 1 20 20 PHE HA H 1 4.69 0.01 . 1 . . . . . 36 PHE HA . 51799 1 194 . 1 . 1 20 20 PHE HB2 H 1 3.73 0.01 . 2 . . . . . 36 PHE HB2 . 51799 1 195 . 1 . 1 20 20 PHE HB3 H 1 3.12 0.01 . 2 . . . . . 36 PHE HB3 . 51799 1 196 . 1 . 1 20 20 PHE HZ H 1 6.76 0.01 . 1 . . . . . 36 PHE HZ . 51799 1 197 . 1 . 1 20 20 PHE CA C 13 55.7 0.1 . 1 . . . . . 36 PHE CA . 51799 1 198 . 1 . 1 20 20 PHE CB C 13 40.6 0.1 . 1 . . . . . 36 PHE CB . 51799 1 199 . 1 . 1 20 20 PHE CZ C 13 127.9 0.1 . 1 . . . . . 36 PHE CZ . 51799 1 200 . 1 . 1 20 20 PHE N N 15 115.6 0.1 . 1 . . . . . 36 PHE N . 51799 1 201 . 1 . 1 21 21 ASP H H 1 9.48 0.01 . 1 . . . . . 37 ASP H . 51799 1 202 . 1 . 1 21 21 ASP N N 15 121.4 0.1 . 1 . . . . . 37 ASP N . 51799 1 203 . 1 . 1 22 22 PRO HA H 1 3.53 0.01 . 1 . . . . . 38 PRO HA . 51799 1 204 . 1 . 1 22 22 PRO HB2 H 1 1.82 0.01 . 2 . . . . . 38 PRO HB2 . 51799 1 205 . 1 . 1 22 22 PRO HB3 H 1 1.62 0.01 . 2 . . . . . 38 PRO HB3 . 51799 1 206 . 1 . 1 22 22 PRO HG2 H 1 2.11 0.01 . 2 . . . . . 38 PRO HG2 . 51799 1 207 . 1 . 1 22 22 PRO HG3 H 1 1.62 0.01 . 2 . . . . . 38 PRO HG3 . 51799 1 208 . 1 . 1 22 22 PRO CA C 13 63.8 0.1 . 1 . . . . . 38 PRO CA . 51799 1 209 . 1 . 1 22 22 PRO CB C 13 30.7 0.1 . 1 . . . . . 38 PRO CB . 51799 1 210 . 1 . 1 22 22 PRO CG C 13 28.4 0.1 . 1 . . . . . 38 PRO CG . 51799 1 211 . 1 . 1 22 22 PRO CD C 13 50.1 0.1 . 1 . . . . . 38 PRO CD . 51799 1 212 . 1 . 1 23 23 ASP H H 1 8.61 0.01 . 1 . . . . . 39 ASP H . 51799 1 213 . 1 . 1 23 23 ASP HA H 1 3.98 0.01 . 1 . . . . . 39 ASP HA . 51799 1 214 . 1 . 1 23 23 ASP HB2 H 1 3.20 0.01 . 2 . . . . . 39 ASP HB2 . 51799 1 215 . 1 . 1 23 23 ASP HB3 H 1 2.69 0.01 . 2 . . . . . 39 ASP HB3 . 51799 1 216 . 1 . 1 23 23 ASP CA C 13 57.4 0.1 . 1 . . . . . 39 ASP CA . 51799 1 217 . 1 . 1 23 23 ASP CB C 13 39.1 0.1 . 1 . . . . . 39 ASP CB . 51799 1 218 . 1 . 1 23 23 ASP N N 15 115.3 0.1 . 1 . . . . . 39 ASP N . 51799 1 219 . 1 . 1 24 24 ASP H H 1 7.93 0.01 . 1 . . . . . 40 ASP H . 51799 1 220 . 1 . 1 24 24 ASP HA H 1 4.53 0.01 . 1 . . . . . 40 ASP HA . 51799 1 221 . 1 . 1 24 24 ASP HB2 H 1 2.89 0.01 . 2 . . . . . 40 ASP HB2 . 51799 1 222 . 1 . 1 24 24 ASP HB3 H 1 2.28 0.01 . 2 . . . . . 40 ASP HB3 . 51799 1 223 . 1 . 1 24 24 ASP CA C 13 55.7 0.1 . 1 . . . . . 40 ASP CA . 51799 1 224 . 1 . 1 24 24 ASP CB C 13 41.6 0.1 . 1 . . . . . 40 ASP CB . 51799 1 225 . 1 . 1 24 24 ASP N N 15 121.4 0.1 . 1 . . . . . 40 ASP N . 51799 1 226 . 1 . 1 25 25 ILE H H 1 8.21 0.01 . 1 . . . . . 41 ILE H . 51799 1 227 . 1 . 1 25 25 ILE HA H 1 4.63 0.01 . 1 . . . . . 41 ILE HA . 51799 1 228 . 1 . 1 25 25 ILE HB H 1 1.72 0.01 . 1 . . . . . 41 ILE HB . 51799 1 229 . 1 . 1 25 25 ILE HG12 H 1 1.46 0.01 . 2 . . . . . 41 ILE HG12 . 51799 1 230 . 1 . 1 25 25 ILE HG13 H 1 1.19 0.01 . 2 . . . . . 41 ILE HG13 . 51799 1 231 . 1 . 1 25 25 ILE HG21 H 1 0.72 0.01 . 1 . . . . . 41 ILE HG21 . 51799 1 232 . 1 . 1 25 25 ILE HG22 H 1 0.72 0.01 . 1 . . . . . 41 ILE HG22 . 51799 1 233 . 1 . 1 25 25 ILE HG23 H 1 0.72 0.01 . 1 . . . . . 41 ILE HG23 . 51799 1 234 . 1 . 1 25 25 ILE HD11 H 1 0.72 0.01 . 1 . . . . . 41 ILE HD11 . 51799 1 235 . 1 . 1 25 25 ILE HD12 H 1 0.72 0.01 . 1 . . . . . 41 ILE HD12 . 51799 1 236 . 1 . 1 25 25 ILE HD13 H 1 0.72 0.01 . 1 . . . . . 41 ILE HD13 . 51799 1 237 . 1 . 1 25 25 ILE CA C 13 59.1 0.1 . 1 . . . . . 41 ILE CA . 51799 1 238 . 1 . 1 25 25 ILE CB C 13 38.7 0.1 . 1 . . . . . 41 ILE CB . 51799 1 239 . 1 . 1 25 25 ILE CG1 C 13 27.7 0.1 . 1 . . . . . 41 ILE CG1 . 51799 1 240 . 1 . 1 25 25 ILE CG2 C 13 17.3 0.1 . 1 . . . . . 41 ILE CG2 . 51799 1 241 . 1 . 1 25 25 ILE CD1 C 13 11.9 0.1 . 1 . . . . . 41 ILE CD1 . 51799 1 242 . 1 . 1 25 25 ILE N N 15 118.8 0.1 . 1 . . . . . 41 ILE N . 51799 1 243 . 1 . 1 26 26 ILE H H 1 8.89 0.01 . 1 . . . . . 42 ILE H . 51799 1 244 . 1 . 1 26 26 ILE HA H 1 4.71 0.01 . 1 . . . . . 42 ILE HA . 51799 1 245 . 1 . 1 26 26 ILE HB H 1 1.15 0.01 . 1 . . . . . 42 ILE HB . 51799 1 246 . 1 . 1 26 26 ILE HG12 H 1 0.83 0.01 . 2 . . . . . 42 ILE HG12 . 51799 1 247 . 1 . 1 26 26 ILE HG13 H 1 0.24 0.01 . 2 . . . . . 42 ILE HG13 . 51799 1 248 . 1 . 1 26 26 ILE HG21 H 1 0.51 0.01 . 1 . . . . . 42 ILE HG21 . 51799 1 249 . 1 . 1 26 26 ILE HG22 H 1 0.51 0.01 . 1 . . . . . 42 ILE HG22 . 51799 1 250 . 1 . 1 26 26 ILE HG23 H 1 0.51 0.01 . 1 . . . . . 42 ILE HG23 . 51799 1 251 . 1 . 1 26 26 ILE HD11 H 1 -0.31 0.01 . 1 . . . . . 42 ILE HD11 . 51799 1 252 . 1 . 1 26 26 ILE HD12 H 1 -0.31 0.01 . 1 . . . . . 42 ILE HD12 . 51799 1 253 . 1 . 1 26 26 ILE HD13 H 1 -0.31 0.01 . 1 . . . . . 42 ILE HD13 . 51799 1 254 . 1 . 1 26 26 ILE CA C 13 60.1 0.1 . 1 . . . . . 42 ILE CA . 51799 1 255 . 1 . 1 26 26 ILE CB C 13 40.5 0.1 . 1 . . . . . 42 ILE CB . 51799 1 256 . 1 . 1 26 26 ILE CG1 C 13 29.8 0.1 . 1 . . . . . 42 ILE CG1 . 51799 1 257 . 1 . 1 26 26 ILE CG2 C 13 20.5 0.1 . 1 . . . . . 42 ILE CG2 . 51799 1 258 . 1 . 1 26 26 ILE CD1 C 13 15.8 0.1 . 1 . . . . . 42 ILE CD1 . 51799 1 259 . 1 . 1 26 26 ILE N N 15 130.3 0.1 . 1 . . . . . 42 ILE N . 51799 1 260 . 1 . 1 27 27 THR H H 1 9.39 0.01 . 1 . . . . . 43 THR H . 51799 1 261 . 1 . 1 27 27 THR HA H 1 4.98 0.01 . 1 . . . . . 43 THR HA . 51799 1 262 . 1 . 1 27 27 THR HB H 1 4.53 0.01 . 1 . . . . . 43 THR HB . 51799 1 263 . 1 . 1 27 27 THR HG21 H 1 1.07 0.01 . 1 . . . . . 43 THR HG21 . 51799 1 264 . 1 . 1 27 27 THR HG22 H 1 1.07 0.01 . 1 . . . . . 43 THR HG22 . 51799 1 265 . 1 . 1 27 27 THR HG23 H 1 1.07 0.01 . 1 . . . . . 43 THR HG23 . 51799 1 266 . 1 . 1 27 27 THR CA C 13 60.0 0.1 . 1 . . . . . 43 THR CA . 51799 1 267 . 1 . 1 27 27 THR CG2 C 13 20.9 0.1 . 1 . . . . . 43 THR CG2 . 51799 1 268 . 1 . 1 27 27 THR N N 15 114.8 0.1 . 1 . . . . . 43 THR N . 51799 1 269 . 1 . 1 28 28 ASN H H 1 8.82 0.01 . 1 . . . . . 44 ASN H . 51799 1 270 . 1 . 1 28 28 ASN HA H 1 4.22 0.01 . 1 . . . . . 44 ASN HA . 51799 1 271 . 1 . 1 28 28 ASN HB2 H 1 2.79 0.01 . 2 . . . . . 44 ASN HB2 . 51799 1 272 . 1 . 1 28 28 ASN HB3 H 1 2.66 0.01 . 2 . . . . . 44 ASN HB3 . 51799 1 273 . 1 . 1 28 28 ASN HD21 H 1 7.49 0.01 . 2 . . . . . 44 ASN HD21 . 51799 1 274 . 1 . 1 28 28 ASN HD22 H 1 6.88 0.01 . 2 . . . . . 44 ASN HD22 . 51799 1 275 . 1 . 1 28 28 ASN CA C 13 55.0 0.1 . 1 . . . . . 44 ASN CA . 51799 1 276 . 1 . 1 28 28 ASN CB C 13 37.3 0.1 . 1 . . . . . 44 ASN CB . 51799 1 277 . 1 . 1 28 28 ASN N N 15 115.1 0.1 . 1 . . . . . 44 ASN N . 51799 1 278 . 1 . 1 28 28 ASN ND2 N 15 111.4 0.1 . 1 . . . . . 44 ASN ND2 . 51799 1 279 . 1 . 1 29 29 ILE H H 1 8.47 0.01 . 1 . . . . . 45 ILE H . 51799 1 280 . 1 . 1 29 29 ILE HA H 1 4.65 0.01 . 1 . . . . . 45 ILE HA . 51799 1 281 . 1 . 1 29 29 ILE HB H 1 1.29 0.01 . 1 . . . . . 45 ILE HB . 51799 1 282 . 1 . 1 29 29 ILE HG12 H 1 1.66 0.01 . 1 . . . . . 45 ILE HG12 . 51799 1 283 . 1 . 1 29 29 ILE HG13 H 1 1.01 0.01 . 1 . . . . . 45 ILE HG13 . 51799 1 284 . 1 . 1 29 29 ILE HG21 H 1 0.49 0.01 . 1 . . . . . 45 ILE HG21 . 51799 1 285 . 1 . 1 29 29 ILE HG22 H 1 0.49 0.01 . 1 . . . . . 45 ILE HG22 . 51799 1 286 . 1 . 1 29 29 ILE HG23 H 1 0.49 0.01 . 1 . . . . . 45 ILE HG23 . 51799 1 287 . 1 . 1 29 29 ILE HD11 H 1 0.76 0.01 . 1 . . . . . 45 ILE HD11 . 51799 1 288 . 1 . 1 29 29 ILE HD12 H 1 0.76 0.01 . 1 . . . . . 45 ILE HD12 . 51799 1 289 . 1 . 1 29 29 ILE HD13 H 1 0.76 0.01 . 1 . . . . . 45 ILE HD13 . 51799 1 290 . 1 . 1 29 29 ILE CA C 13 63.1 0.1 . 1 . . . . . 45 ILE CA . 51799 1 291 . 1 . 1 29 29 ILE CB C 13 38.0 0.1 . 1 . . . . . 45 ILE CB . 51799 1 292 . 1 . 1 29 29 ILE CG2 C 13 17.9 0.1 . 1 . . . . . 45 ILE CG2 . 51799 1 293 . 1 . 1 29 29 ILE CD1 C 13 15.9 0.1 . 1 . . . . . 45 ILE CD1 . 51799 1 294 . 1 . 1 29 29 ILE N N 15 116.2 0.1 . 1 . . . . . 45 ILE N . 51799 1 295 . 1 . 1 30 30 GLU H H 1 9.38 0.01 . 1 . . . . . 46 GLU H . 51799 1 296 . 1 . 1 30 30 GLU HA H 1 4.28 0.01 . 1 . . . . . 46 GLU HA . 51799 1 297 . 1 . 1 30 30 GLU HB2 H 1 1.89 0.01 . 2 . . . . . 46 GLU HB2 . 51799 1 298 . 1 . 1 30 30 GLU HB3 H 1 1.89 0.01 . 2 . . . . . 46 GLU HB3 . 51799 1 299 . 1 . 1 30 30 GLU HG2 H 1 2.26 0.01 . 2 . . . . . 46 GLU HG2 . 51799 1 300 . 1 . 1 30 30 GLU HG3 H 1 2.09 0.01 . 2 . . . . . 46 GLU HG3 . 51799 1 301 . 1 . 1 30 30 GLU CA C 13 54.0 0.1 . 1 . . . . . 46 GLU CA . 51799 1 302 . 1 . 1 30 30 GLU CB C 13 32.2 0.1 . 1 . . . . . 46 GLU CB . 51799 1 303 . 1 . 1 30 30 GLU CG C 13 35.1 0.1 . 1 . . . . . 46 GLU CG . 51799 1 304 . 1 . 1 30 30 GLU N N 15 126.6 0.1 . 1 . . . . . 46 GLU N . 51799 1 305 . 1 . 1 31 31 MET H H 1 8.71 0.01 . 1 . . . . . 47 MET H . 51799 1 306 . 1 . 1 31 31 MET HA H 1 3.69 0.01 . 1 . . . . . 47 MET HA . 51799 1 307 . 1 . 1 31 31 MET HB2 H 1 1.58 0.01 . 2 . . . . . 47 MET HB2 . 51799 1 308 . 1 . 1 31 31 MET HG2 H 1 1.43 0.01 . 2 . . . . . 47 MET HG2 . 51799 1 309 . 1 . 1 31 31 MET HG3 H 1 0.25 0.01 . 2 . . . . . 47 MET HG3 . 51799 1 310 . 1 . 1 31 31 MET CA C 13 55.0 0.1 . 1 . . . . . 47 MET CA . 51799 1 311 . 1 . 1 31 31 MET CB C 13 30.8 0.1 . 1 . . . . . 47 MET CB . 51799 1 312 . 1 . 1 31 31 MET CG C 13 31.5 0.1 . 1 . . . . . 47 MET CG . 51799 1 313 . 1 . 1 31 31 MET N N 15 127.0 0.1 . 1 . . . . . 47 MET N . 51799 1 314 . 1 . 1 32 32 ILE H H 1 7.23 0.01 . 1 . . . . . 48 ILE H . 51799 1 315 . 1 . 1 32 32 ILE HA H 1 3.92 0.01 . 1 . . . . . 48 ILE HA . 51799 1 316 . 1 . 1 32 32 ILE HB H 1 2.11 0.01 . 1 . . . . . 48 ILE HB . 51799 1 317 . 1 . 1 32 32 ILE HG12 H 1 1.44 0.01 . 2 . . . . . 48 ILE HG12 . 51799 1 318 . 1 . 1 32 32 ILE HG13 H 1 1.13 0.01 . 2 . . . . . 48 ILE HG13 . 51799 1 319 . 1 . 1 32 32 ILE HG21 H 1 0.86 0.01 . 1 . . . . . 48 ILE HG21 . 51799 1 320 . 1 . 1 32 32 ILE HG22 H 1 0.86 0.01 . 1 . . . . . 48 ILE HG22 . 51799 1 321 . 1 . 1 32 32 ILE HG23 H 1 0.86 0.01 . 1 . . . . . 48 ILE HG23 . 51799 1 322 . 1 . 1 32 32 ILE HD11 H 1 0.72 0.01 . 1 . . . . . 48 ILE HD11 . 51799 1 323 . 1 . 1 32 32 ILE HD12 H 1 0.72 0.01 . 1 . . . . . 48 ILE HD12 . 51799 1 324 . 1 . 1 32 32 ILE HD13 H 1 0.72 0.01 . 1 . . . . . 48 ILE HD13 . 51799 1 325 . 1 . 1 32 32 ILE CA C 13 62.9 0.1 . 1 . . . . . 48 ILE CA . 51799 1 326 . 1 . 1 32 32 ILE CB C 13 37.8 0.1 . 1 . . . . . 48 ILE CB . 51799 1 327 . 1 . 1 32 32 ILE CG1 C 13 27.1 0.1 . 1 . . . . . 48 ILE CG1 . 51799 1 328 . 1 . 1 32 32 ILE CG2 C 13 18.6 0.1 . 1 . . . . . 48 ILE CG2 . 51799 1 329 . 1 . 1 32 32 ILE CD1 C 13 13.2 0.1 . 1 . . . . . 48 ILE CD1 . 51799 1 330 . 1 . 1 32 32 ILE N N 15 119.5 0.1 . 1 . . . . . 48 ILE N . 51799 1 331 . 1 . 1 33 33 ASP H H 1 8.16 0.01 . 1 . . . . . 49 ASP H . 51799 1 332 . 1 . 1 33 33 ASP HA H 1 4.71 0.01 . 1 . . . . . 49 ASP HA . 51799 1 333 . 1 . 1 33 33 ASP HB2 H 1 3.18 0.01 . 2 . . . . . 49 ASP HB2 . 51799 1 334 . 1 . 1 33 33 ASP HB3 H 1 2.91 0.01 . 2 . . . . . 49 ASP HB3 . 51799 1 335 . 1 . 1 33 33 ASP CA C 13 53.4 0.1 . 1 . . . . . 49 ASP CA . 51799 1 336 . 1 . 1 33 33 ASP CB C 13 43.4 0.1 . 1 . . . . . 49 ASP CB . 51799 1 337 . 1 . 1 33 33 ASP N N 15 119.8 0.1 . 1 . . . . . 49 ASP N . 51799 1 338 . 1 . 1 34 34 ASP H H 1 8.08 0.01 . 1 . . . . . 50 ASP H . 51799 1 339 . 1 . 1 34 34 ASP HA H 1 4.51 0.01 . 1 . . . . . 50 ASP HA . 51799 1 340 . 1 . 1 34 34 ASP HB2 H 1 2.60 0.01 . 2 . . . . . 50 ASP HB2 . 51799 1 341 . 1 . 1 34 34 ASP HB3 H 1 2.42 0.01 . 2 . . . . . 50 ASP HB3 . 51799 1 342 . 1 . 1 34 34 ASP CA C 13 56.1 0.1 . 1 . . . . . 50 ASP CA . 51799 1 343 . 1 . 1 34 34 ASP CB C 13 40.8 0.1 . 1 . . . . . 50 ASP CB . 51799 1 344 . 1 . 1 34 34 ASP N N 15 116.0 0.1 . 1 . . . . . 50 ASP N . 51799 1 345 . 1 . 1 35 35 GLY H H 1 8.72 0.01 . 1 . . . . . 51 GLY H . 51799 1 346 . 1 . 1 35 35 GLY HA2 H 1 3.89 0.01 . 2 . . . . . 51 GLY HA2 . 51799 1 347 . 1 . 1 35 35 GLY HA3 H 1 3.61 0.01 . 2 . . . . . 51 GLY HA3 . 51799 1 348 . 1 . 1 35 35 GLY CA C 13 45.2 0.1 . 1 . . . . . 51 GLY CA . 51799 1 349 . 1 . 1 35 35 GLY N N 15 106.2 0.1 . 1 . . . . . 51 GLY N . 51799 1 350 . 1 . 1 36 36 TRP H H 1 8.07 0.01 . 1 . . . . . 52 TRP H . 51799 1 351 . 1 . 1 36 36 TRP HA H 1 4.57 0.01 . 1 . . . . . 52 TRP HA . 51799 1 352 . 1 . 1 36 36 TRP HB2 H 1 2.81 0.01 . 2 . . . . . 52 TRP HB2 . 51799 1 353 . 1 . 1 36 36 TRP HB3 H 1 2.68 0.01 . 2 . . . . . 52 TRP HB3 . 51799 1 354 . 1 . 1 36 36 TRP HD1 H 1 7.02 0.01 . 1 . . . . . 52 TRP HD1 . 51799 1 355 . 1 . 1 36 36 TRP HE1 H 1 9.40 0.01 . 1 . . . . . 52 TRP HE1 . 51799 1 356 . 1 . 1 36 36 TRP HZ2 H 1 7.18 0.01 . 1 . . . . . 52 TRP HZ2 . 51799 1 357 . 1 . 1 36 36 TRP HH2 H 1 7.17 0.01 . 1 . . . . . 52 TRP HH2 . 51799 1 358 . 1 . 1 36 36 TRP CA C 13 56.8 0.1 . 1 . . . . . 52 TRP CA . 51799 1 359 . 1 . 1 36 36 TRP CB C 13 31.50 0.1 . 1 . . . . . 52 TRP CB . 51799 1 360 . 1 . 1 36 36 TRP CD1 C 13 125.9 0.1 . 1 . . . . . 52 TRP CD1 . 51799 1 361 . 1 . 1 36 36 TRP CZ2 C 13 114.0 0.1 . 1 . . . . . 52 TRP CZ2 . 51799 1 362 . 1 . 1 36 36 TRP CH2 C 13 124.9 0.1 . 1 . . . . . 52 TRP CH2 . 51799 1 363 . 1 . 1 36 36 TRP N N 15 123.5 0.1 . 1 . . . . . 52 TRP N . 51799 1 364 . 1 . 1 36 36 TRP NE1 N 15 128.8 0.1 . 1 . . . . . 52 TRP NE1 . 51799 1 365 . 1 . 1 37 37 TRP H H 1 7.98 0.01 . 1 . . . . . 53 TRP H . 51799 1 366 . 1 . 1 37 37 TRP HA H 1 5.17 0.01 . 1 . . . . . 53 TRP HA . 51799 1 367 . 1 . 1 37 37 TRP HB3 H 1 1.93 0.01 . 2 . . . . . 53 TRP HB3 . 51799 1 368 . 1 . 1 37 37 TRP HD1 H 1 7.66 0.01 . 1 . . . . . 53 TRP HD1 . 51799 1 369 . 1 . 1 37 37 TRP HE1 H 1 9.60 0.01 . 1 . . . . . 53 TRP HE1 . 51799 1 370 . 1 . 1 37 37 TRP HE3 H 1 7.37 0.01 . 1 . . . . . 53 TRP HE3 . 51799 1 371 . 1 . 1 37 37 TRP HZ2 H 1 7.43 0.01 . 1 . . . . . 53 TRP HZ2 . 51799 1 372 . 1 . 1 37 37 TRP HZ3 H 1 6.74 0.01 . 1 . . . . . 53 TRP HZ3 . 51799 1 373 . 1 . 1 37 37 TRP HH2 H 1 7.12 0.01 . 1 . . . . . 53 TRP HH2 . 51799 1 374 . 1 . 1 37 37 TRP CA C 13 51.7 0.1 . 1 . . . . . 53 TRP CA . 51799 1 375 . 1 . 1 37 37 TRP CB C 13 34.3 0.1 . 1 . . . . . 53 TRP CB . 51799 1 376 . 1 . 1 37 37 TRP CD1 C 13 124.8 0.1 . 1 . . . . . 53 TRP CD1 . 51799 1 377 . 1 . 1 37 37 TRP CE3 C 13 120.6 0.1 . 1 . . . . . 53 TRP CE3 . 51799 1 378 . 1 . 1 37 37 TRP CZ2 C 13 115.0 0.1 . 1 . . . . . 53 TRP CZ2 . 51799 1 379 . 1 . 1 37 37 TRP CZ3 C 13 121.4 0.1 . 1 . . . . . 53 TRP CZ3 . 51799 1 380 . 1 . 1 37 37 TRP CH2 C 13 124.7 0.1 . 1 . . . . . 53 TRP CH2 . 51799 1 381 . 1 . 1 37 37 TRP N N 15 120.9 0.1 . 1 . . . . . 53 TRP N . 51799 1 382 . 1 . 1 37 37 TRP NE1 N 15 127.6 0.1 . 1 . . . . . 53 TRP NE1 . 51799 1 383 . 1 . 1 38 38 ARG H H 1 8.40 0.01 . 1 . . . . . 54 ARG H . 51799 1 384 . 1 . 1 38 38 ARG HA H 1 5.41 0.01 . 1 . . . . . 54 ARG HA . 51799 1 385 . 1 . 1 38 38 ARG HB2 H 1 1.62 0.01 . 2 . . . . . 54 ARG HB2 . 51799 1 386 . 1 . 1 38 38 ARG HB3 H 1 1.43 0.01 . 2 . . . . . 54 ARG HB3 . 51799 1 387 . 1 . 1 38 38 ARG HG2 H 1 1.29 0.01 . 2 . . . . . 54 ARG HG2 . 51799 1 388 . 1 . 1 38 38 ARG HG3 H 1 1.29 0.01 . 2 . . . . . 54 ARG HG3 . 51799 1 389 . 1 . 1 38 38 ARG HD2 H 1 2.93 0.01 . 2 . . . . . 54 ARG HD2 . 51799 1 390 . 1 . 1 38 38 ARG HD3 H 1 2.93 0.01 . 2 . . . . . 54 ARG HD3 . 51799 1 391 . 1 . 1 38 38 ARG CA C 13 54.3 0.1 . 1 . . . . . 54 ARG CA . 51799 1 392 . 1 . 1 38 38 ARG CG C 13 27.4 0.1 . 1 . . . . . 54 ARG CG . 51799 1 393 . 1 . 1 38 38 ARG CD C 13 43.8 0.1 . 1 . . . . . 54 ARG CD . 51799 1 394 . 1 . 1 38 38 ARG N N 15 116.5 0.1 . 1 . . . . . 54 ARG N . 51799 1 395 . 1 . 1 39 39 GLY H H 1 8.78 0.01 . 1 . . . . . 55 GLY H . 51799 1 396 . 1 . 1 39 39 GLY HA2 H 1 4.47 0.01 . 2 . . . . . 55 GLY HA2 . 51799 1 397 . 1 . 1 39 39 GLY HA3 H 1 3.85 0.01 . 2 . . . . . 55 GLY HA3 . 51799 1 398 . 1 . 1 39 39 GLY CA C 13 46 0.1 . 1 . . . . . 55 GLY CA . 51799 1 399 . 1 . 1 39 39 GLY N N 15 108.7 0.1 . 1 . . . . . 55 GLY N . 51799 1 400 . 1 . 1 40 40 VAL H H 1 8.86 0.01 . 1 . . . . . 56 VAL H . 51799 1 401 . 1 . 1 40 40 VAL HA H 1 5.29 0.01 . 1 . . . . . 56 VAL HA . 51799 1 402 . 1 . 1 40 40 VAL HB H 1 1.91 0.01 . 1 . . . . . 56 VAL HB . 51799 1 403 . 1 . 1 40 40 VAL HG11 H 1 0.90 0.01 . 2 . . . . . 56 VAL HG11 . 51799 1 404 . 1 . 1 40 40 VAL HG12 H 1 0.90 0.01 . 2 . . . . . 56 VAL HG12 . 51799 1 405 . 1 . 1 40 40 VAL HG13 H 1 0.90 0.01 . 2 . . . . . 56 VAL HG13 . 51799 1 406 . 1 . 1 40 40 VAL HG21 H 1 0.70 0.01 . 2 . . . . . 56 VAL HG21 . 51799 1 407 . 1 . 1 40 40 VAL HG22 H 1 0.70 0.01 . 2 . . . . . 56 VAL HG22 . 51799 1 408 . 1 . 1 40 40 VAL HG23 H 1 0.70 0.01 . 2 . . . . . 56 VAL HG23 . 51799 1 409 . 1 . 1 40 40 VAL CA C 13 60.4 0.1 . 1 . . . . . 56 VAL CA . 51799 1 410 . 1 . 1 40 40 VAL CB C 13 33.2 0.1 . 1 . . . . . 56 VAL CB . 51799 1 411 . 1 . 1 40 40 VAL CG1 C 13 22.5 0.1 . 2 . . . . . 56 VAL CG1 . 51799 1 412 . 1 . 1 40 40 VAL CG2 C 13 20.8 0.1 . 2 . . . . . 56 VAL CG2 . 51799 1 413 . 1 . 1 40 40 VAL N N 15 118.8 0.1 . 1 . . . . . 56 VAL N . 51799 1 414 . 1 . 1 41 41 CYS H H 1 9.19 0.01 . 1 . . . . . 57 CYS H . 51799 1 415 . 1 . 1 41 41 CYS HA H 1 4.74 0.01 . 1 . . . . . 57 CYS HA . 51799 1 416 . 1 . 1 41 41 CYS HB2 H 1 2.77 0.01 . 2 . . . . . 57 CYS HB2 . 51799 1 417 . 1 . 1 41 41 CYS HB3 H 1 2.52 0.01 . 2 . . . . . 57 CYS HB3 . 51799 1 418 . 1 . 1 41 41 CYS CA C 13 59.1 0.1 . 1 . . . . . 57 CYS CA . 51799 1 419 . 1 . 1 41 41 CYS CB C 13 30.7 0.1 . 1 . . . . . 57 CYS CB . 51799 1 420 . 1 . 1 41 41 CYS N N 15 125.4 0.1 . 1 . . . . . 57 CYS N . 51799 1 421 . 1 . 1 42 42 LYS H H 1 9.84 0.01 . 1 . . . . . 58 LYS H . 51799 1 422 . 1 . 1 42 42 LYS HB2 H 1 1.93 0.01 . 2 . . . . . 58 LYS HB2 . 51799 1 423 . 1 . 1 42 42 LYS HB3 H 1 1.93 0.01 . 2 . . . . . 58 LYS HB3 . 51799 1 424 . 1 . 1 42 42 LYS HG3 H 1 1.46 0.01 . 1 . . . . . 58 LYS HG3 . 51799 1 425 . 1 . 1 42 42 LYS HD2 H 1 1.72 0.01 . 2 . . . . . 58 LYS HD2 . 51799 1 426 . 1 . 1 42 42 LYS HD3 H 1 1.72 0.01 . 2 . . . . . 58 LYS HD3 . 51799 1 427 . 1 . 1 42 42 LYS CA C 13 58.0 0.1 . 1 . . . . . 58 LYS CA . 51799 1 428 . 1 . 1 42 42 LYS CB C 13 29.3 0.1 . 1 . . . . . 58 LYS CB . 51799 1 429 . 1 . 1 42 42 LYS CG C 13 25.6 0.1 . 1 . . . . . 58 LYS CG . 51799 1 430 . 1 . 1 42 42 LYS CD C 13 29.3 0.1 . 1 . . . . . 58 LYS CD . 51799 1 431 . 1 . 1 42 42 LYS CE C 13 42.0 0.1 . 1 . . . . . 58 LYS CE . 51799 1 432 . 1 . 1 42 42 LYS N N 15 131.2 0.1 . 1 . . . . . 58 LYS N . 51799 1 433 . 1 . 1 43 43 GLY H H 1 8.53 0.01 . 1 . . . . . 59 GLY H . 51799 1 434 . 1 . 1 43 43 GLY HA2 H 1 4.08 0.01 . 2 . . . . . 59 GLY HA2 . 51799 1 435 . 1 . 1 43 43 GLY HA3 H 1 3.51 0.01 . 2 . . . . . 59 GLY HA3 . 51799 1 436 . 1 . 1 43 43 GLY CA C 13 45.2 0.1 . 1 . . . . . 59 GLY CA . 51799 1 437 . 1 . 1 43 43 GLY N N 15 103.1 0.1 . 1 . . . . . 59 GLY N . 51799 1 438 . 1 . 1 44 44 ARG H H 1 7.74 0.01 . 1 . . . . . 60 ARG H . 51799 1 439 . 1 . 1 44 44 ARG HA H 1 4.69 0.01 . 1 . . . . . 60 ARG HA . 51799 1 440 . 1 . 1 44 44 ARG HB2 H 1 1.95 0.01 . 2 . . . . . 60 ARG HB2 . 51799 1 441 . 1 . 1 44 44 ARG HB3 H 1 1.84 0.01 . 2 . . . . . 60 ARG HB3 . 51799 1 442 . 1 . 1 44 44 ARG HG2 H 1 1.78 0.01 . 2 . . . . . 60 ARG HG2 . 51799 1 443 . 1 . 1 44 44 ARG HG3 H 1 1.60 0.01 . 2 . . . . . 60 ARG HG3 . 51799 1 444 . 1 . 1 44 44 ARG HD2 H 1 3.30 0.01 . 2 . . . . . 60 ARG HD2 . 51799 1 445 . 1 . 1 44 44 ARG HD3 H 1 3.30 0.01 . 2 . . . . . 60 ARG HD3 . 51799 1 446 . 1 . 1 44 44 ARG CA C 13 54.5 0.1 . 1 . . . . . 60 ARG CA . 51799 1 447 . 1 . 1 44 44 ARG CB C 13 32.1 0.1 . 1 . . . . . 60 ARG CB . 51799 1 448 . 1 . 1 44 44 ARG CG C 13 27.4 0.1 . 1 . . . . . 60 ARG CG . 51799 1 449 . 1 . 1 44 44 ARG CD C 13 43.1 0.1 . 1 . . . . . 60 ARG CD . 51799 1 450 . 1 . 1 44 44 ARG N N 15 120.9 0.1 . 1 . . . . . 60 ARG N . 51799 1 451 . 1 . 1 45 45 TYR H H 1 8.44 0.01 . 1 . . . . . 61 TYR H . 51799 1 452 . 1 . 1 45 45 TYR HA H 1 5.62 0.01 . 1 . . . . . 61 TYR HA . 51799 1 453 . 1 . 1 45 45 TYR HB2 H 1 2.91 0.01 . 2 . . . . . 61 TYR HB2 . 51799 1 454 . 1 . 1 45 45 TYR HB3 H 1 2.77 0.01 . 2 . . . . . 61 TYR HB3 . 51799 1 455 . 1 . 1 45 45 TYR HD1 H 1 7.02 0.01 . 4 . . . . . 61 TYR HD1 . 51799 1 456 . 1 . 1 45 45 TYR HD2 H 1 7.02 0.01 . 4 . . . . . 61 TYR HD2 . 51799 1 457 . 1 . 1 45 45 TYR CA C 13 54.6 0.1 . 1 . . . . . 61 TYR CA . 51799 1 458 . 1 . 1 45 45 TYR CB C 13 41.5 0.1 . 1 . . . . . 61 TYR CB . 51799 1 459 . 1 . 1 45 45 TYR CD1 C 13 133.6 0.1 . 4 . . . . . 61 TYR CD1 . 51799 1 460 . 1 . 1 45 45 TYR CD2 C 13 133.6 0.1 . 4 . . . . . 61 TYR CD2 . 51799 1 461 . 1 . 1 45 45 TYR N N 15 123.3 0.1 . 1 . . . . . 61 TYR N . 51799 1 462 . 1 . 1 46 46 GLY H H 1 8.51 0.01 . 1 . . . . . 62 GLY H . 51799 1 463 . 1 . 1 46 46 GLY HA2 H 1 3.96 0.01 . 2 . . . . . 62 GLY HA2 . 51799 1 464 . 1 . 1 46 46 GLY HA3 H 1 3.59 0.01 . 2 . . . . . 62 GLY HA3 . 51799 1 465 . 1 . 1 46 46 GLY CA C 13 45.3 0.1 . 1 . . . . . 62 GLY CA . 51799 1 466 . 1 . 1 46 46 GLY N N 15 113.7 0.1 . 1 . . . . . 62 GLY N . 51799 1 467 . 1 . 1 47 47 LEU H H 1 8.98 0.01 . 1 . . . . . 63 LEU H . 51799 1 468 . 1 . 1 47 47 LEU HA H 1 5.37 0.01 . 1 . . . . . 63 LEU HA . 51799 1 469 . 1 . 1 47 47 LEU HB2 H 1 1.64 0.01 . 2 . . . . . 63 LEU HB2 . 51799 1 470 . 1 . 1 47 47 LEU HB3 H 1 1.64 0.01 . 2 . . . . . 63 LEU HB3 . 51799 1 471 . 1 . 1 47 47 LEU HD11 H 1 0.62 0.01 . 2 . . . . . 63 LEU HD11 . 51799 1 472 . 1 . 1 47 47 LEU HD12 H 1 0.62 0.01 . 2 . . . . . 63 LEU HD12 . 51799 1 473 . 1 . 1 47 47 LEU HD13 H 1 0.62 0.01 . 2 . . . . . 63 LEU HD13 . 51799 1 474 . 1 . 1 47 47 LEU HD21 H 1 0.62 0.01 . 2 . . . . . 63 LEU HD21 . 51799 1 475 . 1 . 1 47 47 LEU HD22 H 1 0.62 0.01 . 2 . . . . . 63 LEU HD22 . 51799 1 476 . 1 . 1 47 47 LEU HD23 H 1 0.62 0.01 . 2 . . . . . 63 LEU HD23 . 51799 1 477 . 1 . 1 47 47 LEU CA C 13 55.0 0.1 . 1 . . . . . 63 LEU CA . 51799 1 478 . 1 . 1 47 47 LEU CB C 13 45.6 0.1 . 1 . . . . . 63 LEU CB . 51799 1 479 . 1 . 1 47 47 LEU CG C 13 28.0 0.1 . 1 . . . . . 63 LEU CG . 51799 1 480 . 1 . 1 47 47 LEU CD1 C 13 25.9 0.1 . 2 . . . . . 63 LEU CD1 . 51799 1 481 . 1 . 1 47 47 LEU CD2 C 13 24.3 0.1 . 2 . . . . . 63 LEU CD2 . 51799 1 482 . 1 . 1 47 47 LEU N N 15 120.2 0.1 . 1 . . . . . 63 LEU N . 51799 1 483 . 1 . 1 48 48 PHE H H 1 8.80 0.01 . 1 . . . . . 64 PHE H . 51799 1 484 . 1 . 1 48 48 PHE N N 15 113.0 0.1 . 1 . . . . . 64 PHE N . 51799 1 485 . 1 . 1 49 49 PRO HA H 1 3.24 0.01 . 1 . . . . . 65 PRO HA . 51799 1 486 . 1 . 1 49 49 PRO HB2 H 1 1.23 0.01 . 2 . . . . . 65 PRO HB2 . 51799 1 487 . 1 . 1 49 49 PRO HB3 H 1 0.80 0.01 . 2 . . . . . 65 PRO HB3 . 51799 1 488 . 1 . 1 49 49 PRO HG2 H 1 0.49 0.01 . 2 . . . . . 65 PRO HG2 . 51799 1 489 . 1 . 1 49 49 PRO HG3 H 1 0.10 0.01 . 2 . . . . . 65 PRO HG3 . 51799 1 490 . 1 . 1 49 49 PRO CA C 13 60.9 0.1 . 1 . . . . . 65 PRO CA . 51799 1 491 . 1 . 1 49 49 PRO CB C 13 30.6 0.1 . 1 . . . . . 65 PRO CB . 51799 1 492 . 1 . 1 49 49 PRO CG C 13 27.5 0.1 . 1 . . . . . 65 PRO CG . 51799 1 493 . 1 . 1 49 49 PRO CD C 13 49.3 0.1 . 1 . . . . . 65 PRO CD . 51799 1 494 . 1 . 1 50 50 ALA H H 1 7.38 0.01 . 1 . . . . . 66 ALA H . 51799 1 495 . 1 . 1 50 50 ALA HA H 1 2.56 0.01 . 1 . . . . . 66 ALA HA . 51799 1 496 . 1 . 1 50 50 ALA HB1 H 1 -0.61 0.01 . 1 . . . . . 66 ALA HB1 . 51799 1 497 . 1 . 1 50 50 ALA HB2 H 1 -0.61 0.01 . 1 . . . . . 66 ALA HB2 . 51799 1 498 . 1 . 1 50 50 ALA HB3 H 1 -0.61 0.01 . 1 . . . . . 66 ALA HB3 . 51799 1 499 . 1 . 1 50 50 ALA CA C 13 54.5 0.1 . 1 . . . . . 66 ALA CA . 51799 1 500 . 1 . 1 50 50 ALA CB C 13 15.8 0.1 . 1 . . . . . 66 ALA CB . 51799 1 501 . 1 . 1 50 50 ALA N N 15 128.7 0.1 . 1 . . . . . 66 ALA N . 51799 1 502 . 1 . 1 51 51 ASN H H 1 8.01 0.01 . 1 . . . . . 67 ASN H . 51799 1 503 . 1 . 1 51 51 ASN HA H 1 4.41 0.01 . 1 . . . . . 67 ASN HA . 51799 1 504 . 1 . 1 51 51 ASN HB2 H 1 2.93 0.01 . 2 . . . . . 67 ASN HB2 . 51799 1 505 . 1 . 1 51 51 ASN HB3 H 1 2.64 0.01 . 2 . . . . . 67 ASN HB3 . 51799 1 506 . 1 . 1 51 51 ASN HD21 H 1 7.45 0.01 . 2 . . . . . 67 ASN HD21 . 51799 1 507 . 1 . 1 51 51 ASN HD22 H 1 6.77 0.01 . 2 . . . . . 67 ASN HD22 . 51799 1 508 . 1 . 1 51 51 ASN CA C 13 52.8 0.1 . 1 . . . . . 67 ASN CA . 51799 1 509 . 1 . 1 51 51 ASN CB C 13 35.6 0.1 . 1 . . . . . 67 ASN CB . 51799 1 510 . 1 . 1 51 51 ASN N N 15 107.8 0.1 . 1 . . . . . 67 ASN N . 51799 1 511 . 1 . 1 51 51 ASN ND2 N 15 110.3 0.1 . 1 . . . . . 67 ASN ND2 . 51799 1 512 . 1 . 1 52 52 TYR H H 1 7.72 0.01 . 1 . . . . . 68 TYR H . 51799 1 513 . 1 . 1 52 52 TYR HA H 1 4.74 0.01 . 1 . . . . . 68 TYR HA . 51799 1 514 . 1 . 1 52 52 TYR HB2 H 1 3.57 0.01 . 2 . . . . . 68 TYR HB2 . 51799 1 515 . 1 . 1 52 52 TYR HB3 H 1 3.42 0.01 . 2 . . . . . 68 TYR HB3 . 51799 1 516 . 1 . 1 52 52 TYR HD1 H 1 7.05 0.01 . 4 . . . . . 68 TYR HD1 . 51799 1 517 . 1 . 1 52 52 TYR HD2 H 1 7.05 0.01 . 4 . . . . . 68 TYR HD2 . 51799 1 518 . 1 . 1 52 52 TYR HE1 H 1 6.79 0.01 . 4 . . . . . 68 TYR HE1 . 51799 1 519 . 1 . 1 52 52 TYR HE2 H 1 6.79 0.01 . 4 . . . . . 68 TYR HE2 . 51799 1 520 . 1 . 1 52 52 TYR CA C 13 58.0 0.1 . 1 . . . . . 68 TYR CA . 51799 1 521 . 1 . 1 52 52 TYR CB C 13 37.8 0.1 . 1 . . . . . 68 TYR CB . 51799 1 522 . 1 . 1 52 52 TYR CD1 C 13 131.6 0.1 . 4 . . . . . 68 TYR CD1 . 51799 1 523 . 1 . 1 52 52 TYR CD2 C 13 131.6 0.1 . 4 . . . . . 68 TYR CD2 . 51799 1 524 . 1 . 1 52 52 TYR CE1 C 13 118.4 0.1 . 4 . . . . . 68 TYR CE1 . 51799 1 525 . 1 . 1 52 52 TYR CE2 C 13 118.4 0.1 . 4 . . . . . 68 TYR CE2 . 51799 1 526 . 1 . 1 52 52 TYR N N 15 119.3 0.1 . 1 . . . . . 68 TYR N . 51799 1 527 . 1 . 1 53 53 VAL H H 1 7.26 0.01 . 1 . . . . . 69 VAL H . 51799 1 528 . 1 . 1 53 53 VAL HA H 1 5.04 0.01 . 1 . . . . . 69 VAL HA . 51799 1 529 . 1 . 1 53 53 VAL HB H 1 1.66 0.01 . 1 . . . . . 69 VAL HB . 51799 1 530 . 1 . 1 53 53 VAL HG11 H 1 0.27 0.01 . 2 . . . . . 69 VAL HG11 . 51799 1 531 . 1 . 1 53 53 VAL HG12 H 1 0.27 0.01 . 2 . . . . . 69 VAL HG12 . 51799 1 532 . 1 . 1 53 53 VAL HG13 H 1 0.27 0.01 . 2 . . . . . 69 VAL HG13 . 51799 1 533 . 1 . 1 53 53 VAL HG21 H 1 0.82 0.01 . 2 . . . . . 69 VAL HG21 . 51799 1 534 . 1 . 1 53 53 VAL HG22 H 1 0.82 0.01 . 2 . . . . . 69 VAL HG22 . 51799 1 535 . 1 . 1 53 53 VAL HG23 H 1 0.82 0.01 . 2 . . . . . 69 VAL HG23 . 51799 1 536 . 1 . 1 53 53 VAL CA C 13 58.1 0.1 . 1 . . . . . 69 VAL CA . 51799 1 537 . 1 . 1 53 53 VAL CB C 13 34.8 0.1 . 1 . . . . . 69 VAL CB . 51799 1 538 . 1 . 1 53 53 VAL CG1 C 13 21.5 0.1 . 2 . . . . . 69 VAL CG1 . 51799 1 539 . 1 . 1 53 53 VAL CG2 C 13 19.2 0.1 . 2 . . . . . 69 VAL CG2 . 51799 1 540 . 1 . 1 53 53 VAL N N 15 109.2 0.1 . 1 . . . . . 69 VAL N . 51799 1 541 . 1 . 1 54 54 GLU H H 1 8.79 0.01 . 1 . . . . . 70 GLU H . 51799 1 542 . 1 . 1 54 54 GLU HA H 1 4.73 0.01 . 1 . . . . . 70 GLU HA . 51799 1 543 . 1 . 1 54 54 GLU HB2 H 1 1.87 0.01 . 2 . . . . . 70 GLU HB2 . 51799 1 544 . 1 . 1 54 54 GLU HB3 H 1 1.78 0.01 . 2 . . . . . 70 GLU HB3 . 51799 1 545 . 1 . 1 54 54 GLU HG2 H 1 2.13 0.01 . 2 . . . . . 70 GLU HG2 . 51799 1 546 . 1 . 1 54 54 GLU HG3 H 1 2.13 0.01 . 2 . . . . . 70 GLU HG3 . 51799 1 547 . 1 . 1 54 54 GLU CA C 13 54.1 0.1 . 1 . . . . . 70 GLU CA . 51799 1 548 . 1 . 1 54 54 GLU CB C 13 33.4 0.1 . 1 . . . . . 70 GLU CB . 51799 1 549 . 1 . 1 54 54 GLU CG C 13 36.3 0.1 . 1 . . . . . 70 GLU CG . 51799 1 550 . 1 . 1 54 54 GLU N N 15 120.2 0.1 . 1 . . . . . 70 GLU N . 51799 1 551 . 1 . 1 55 55 LEU H H 1 8.98 0.01 . 1 . . . . . 71 LEU H . 51799 1 552 . 1 . 1 55 55 LEU HA H 1 4.30 0.01 . 1 . . . . . 71 LEU HA . 51799 1 553 . 1 . 1 55 55 LEU HB3 H 1 1.46 0.01 . 2 . . . . . 71 LEU HB3 . 51799 1 554 . 1 . 1 55 55 LEU HG H 1 1.93 0.01 . 1 . . . . . 71 LEU HG . 51799 1 555 . 1 . 1 55 55 LEU HD11 H 1 0.92 0.01 . 2 . . . . . 71 LEU HD11 . 51799 1 556 . 1 . 1 55 55 LEU HD12 H 1 0.92 0.01 . 2 . . . . . 71 LEU HD12 . 51799 1 557 . 1 . 1 55 55 LEU HD13 H 1 0.92 0.01 . 2 . . . . . 71 LEU HD13 . 51799 1 558 . 1 . 1 55 55 LEU HD21 H 1 0.80 0.01 . 2 . . . . . 71 LEU HD21 . 51799 1 559 . 1 . 1 55 55 LEU HD22 H 1 0.80 0.01 . 2 . . . . . 71 LEU HD22 . 51799 1 560 . 1 . 1 55 55 LEU HD23 H 1 0.80 0.01 . 2 . . . . . 71 LEU HD23 . 51799 1 561 . 1 . 1 55 55 LEU CA C 13 56.1 0.1 . 1 . . . . . 71 LEU CA . 51799 1 562 . 1 . 1 55 55 LEU CB C 13 42.6 0.1 . 1 . . . . . 71 LEU CB . 51799 1 563 . 1 . 1 55 55 LEU CG C 13 27.1 0.1 . 1 . . . . . 71 LEU CG . 51799 1 564 . 1 . 1 55 55 LEU CD1 C 13 25.4 0.1 . 2 . . . . . 71 LEU CD1 . 51799 1 565 . 1 . 1 55 55 LEU CD2 C 13 23.8 0.1 . 2 . . . . . 71 LEU CD2 . 51799 1 566 . 1 . 1 55 55 LEU N N 15 127.5 0.1 . 1 . . . . . 71 LEU N . 51799 1 567 . 1 . 1 56 56 ARG H H 1 8.40 0.01 . 1 . . . . . 72 ARG H . 51799 1 568 . 1 . 1 56 56 ARG HA H 1 4.39 0.01 . 1 . . . . . 72 ARG HA . 51799 1 569 . 1 . 1 56 56 ARG HB2 H 1 1.66 0.01 . 2 . . . . . 72 ARG HB2 . 51799 1 570 . 1 . 1 56 56 ARG HB3 H 1 1.66 0.01 . 2 . . . . . 72 ARG HB3 . 51799 1 571 . 1 . 1 56 56 ARG HG2 H 1 1.50 0.01 . 2 . . . . . 72 ARG HG2 . 51799 1 572 . 1 . 1 56 56 ARG HG3 H 1 1.50 0.01 . 2 . . . . . 72 ARG HG3 . 51799 1 573 . 1 . 1 56 56 ARG HD2 H 1 3.01 0.01 . 2 . . . . . 72 ARG HD2 . 51799 1 574 . 1 . 1 56 56 ARG HD3 H 1 3.01 0.01 . 2 . . . . . 72 ARG HD3 . 51799 1 575 . 1 . 1 56 56 ARG CA C 13 55.6 0.1 . 1 . . . . . 72 ARG CA . 51799 1 576 . 1 . 1 56 56 ARG CB C 13 30.9 0.1 . 1 . . . . . 72 ARG CB . 51799 1 577 . 1 . 1 56 56 ARG CG C 13 26.8 0.1 . 1 . . . . . 72 ARG CG . 51799 1 578 . 1 . 1 56 56 ARG CD C 13 43.5 0.1 . 1 . . . . . 72 ARG CD . 51799 1 579 . 1 . 1 56 56 ARG N N 15 123.0 0.1 . 1 . . . . . 72 ARG N . 51799 1 580 . 1 . 1 57 57 GLN H H 1 8.10 0.01 . 1 . . . . . 73 GLN H . 51799 1 581 . 1 . 1 57 57 GLN HE21 H 1 7.52 0.01 . 2 . . . . . 73 GLN HE21 . 51799 1 582 . 1 . 1 57 57 GLN HE22 H 1 6.75 0.01 . 2 . . . . . 73 GLN HE22 . 51799 1 583 . 1 . 1 57 57 GLN N N 15 127.5 0.1 . 1 . . . . . 73 GLN N . 51799 1 584 . 1 . 1 57 57 GLN NE2 N 15 112.1 0.1 . 1 . . . . . 73 GLN NE2 . 51799 1 585 . 3 . 3 1 1 GLN H H 1 7.97 0.01 . 1 . . . . . 165 GLN H . 51799 1 586 . 3 . 3 1 1 GLN HA H 1 4.59 0.01 . 1 . . . . . 165 GLN HA . 51799 1 587 . 3 . 3 1 1 GLN HG2 H 1 2.49 0.01 . 2 . . . . . 165 GLN HG2 . 51799 1 588 . 3 . 3 1 1 GLN HG3 H 1 2.49 0.01 . 2 . . . . . 165 GLN HG3 . 51799 1 589 . 3 . 3 2 2 ARG H H 1 8.42 0.01 . 1 . . . . . 166 ARG H . 51799 1 590 . 3 . 3 2 2 ARG HA H 1 4.25 0.01 . 1 . . . . . 166 ARG HA . 51799 1 591 . 3 . 3 2 2 ARG HB2 H 1 1.77 0.01 . 2 . . . . . 166 ARG HB2 . 51799 1 592 . 3 . 3 2 2 ARG HB3 H 1 1.68 0.01 . 2 . . . . . 166 ARG HB3 . 51799 1 593 . 3 . 3 2 2 ARG HG2 H 1 1.55 0.01 . 2 . . . . . 166 ARG HG2 . 51799 1 594 . 3 . 3 2 2 ARG HG3 H 1 1.55 0.01 . 2 . . . . . 166 ARG HG3 . 51799 1 595 . 3 . 3 2 2 ARG HD2 H 1 3.11 0.01 . 2 . . . . . 166 ARG HD2 . 51799 1 596 . 3 . 3 2 2 ARG HD3 H 1 3.11 0.01 . 2 . . . . . 166 ARG HD3 . 51799 1 597 . 3 . 3 3 3 ASN H H 1 8.31 0.01 . 1 . . . . . 167 ASN H . 51799 1 598 . 3 . 3 3 3 ASN HA H 1 4.24 0.01 . 1 . . . . . 167 ASN HA . 51799 1 599 . 3 . 3 3 3 ASN HB2 H 1 2.58 0.01 . 2 . . . . . 167 ASN HB2 . 51799 1 600 . 3 . 3 3 3 ASN HB3 H 1 2.49 0.01 . 2 . . . . . 167 ASN HB3 . 51799 1 601 . 3 . 3 4 4 ARG H H 1 8.21 0.01 . 1 . . . . . 168 ARG H . 51799 1 602 . 3 . 3 4 4 ARG HA H 1 4.25 0.01 . 1 . . . . . 168 ARG HA . 51799 1 603 . 3 . 3 4 4 ARG HB2 H 1 1.77 0.01 . 2 . . . . . 168 ARG HB2 . 51799 1 604 . 3 . 3 4 4 ARG HB3 H 1 1.67 0.01 . 2 . . . . . 168 ARG HB3 . 51799 1 605 . 3 . 3 4 4 ARG HG2 H 1 1.53 0.01 . 2 . . . . . 168 ARG HG2 . 51799 1 606 . 3 . 3 4 4 ARG HG3 H 1 1.53 0.01 . 2 . . . . . 168 ARG HG3 . 51799 1 607 . 3 . 3 4 4 ARG HD2 H 1 3.09 0.01 . 2 . . . . . 168 ARG HD2 . 51799 1 608 . 3 . 3 4 4 ARG HD3 H 1 3.09 0.01 . 2 . . . . . 168 ARG HD3 . 51799 1 609 . 3 . 3 5 5 MET H H 1 8.27 0.01 . 1 . . . . . 169 MET H . 51799 1 610 . 3 . 3 5 5 MET HA H 1 4.19 0.01 . 1 . . . . . 169 MET HA . 51799 1 611 . 3 . 3 5 5 MET HB2 H 1 2.00 0.01 . 2 . . . . . 169 MET HB2 . 51799 1 612 . 3 . 3 5 5 MET HB3 H 1 2.00 0.01 . 2 . . . . . 169 MET HB3 . 51799 1 613 . 3 . 3 5 5 MET HG2 H 1 2.30 0.01 . 2 . . . . . 169 MET HG2 . 51799 1 614 . 3 . 3 5 5 MET HG3 H 1 2.30 0.01 . 2 . . . . . 169 MET HG3 . 51799 1 615 . 3 . 3 5 5 MET HE1 H 1 1.89 0.01 . 1 . . . . . 169 MET HE . 51799 1 616 . 3 . 3 5 5 MET HE2 H 1 1.89 0.01 . 1 . . . . . 169 MET HE . 51799 1 617 . 3 . 3 5 5 MET HE3 H 1 1.89 0.01 . 1 . . . . . 169 MET HE . 51799 1 618 . 3 . 3 6 6 PRO HA H 1 4.58 0.01 . 1 . . . . . 170 PRO HA . 51799 1 619 . 3 . 3 6 6 PRO HB2 H 1 2.18 0.01 . 1 . . . . . 170 PRO HB2 . 51799 1 620 . 3 . 3 6 6 PRO HB3 H 1 1.82 0.01 . 1 . . . . . 170 PRO HB3 . 51799 1 621 . 3 . 3 6 6 PRO HG2 H 1 1.99 0.01 . 1 . . . . . 170 PRO HG2 . 51799 1 622 . 3 . 3 6 6 PRO HG3 H 1 1.93 0.01 . 1 . . . . . 170 PRO HG3 . 51799 1 623 . 3 . 3 6 6 PRO HD2 H 1 3.80 0.01 . 2 . . . . . 170 PRO HD2 . 51799 1 624 . 3 . 3 6 6 PRO HD3 H 1 3.62 0.01 . 2 . . . . . 170 PRO HD3 . 51799 1 625 . 3 . 3 7 7 PRO HA H 1 4.65 0.01 . 1 . . . . . 171 PRO HA . 51799 1 626 . 3 . 3 7 7 PRO HB2 H 1 2.28 0.01 . 2 . . . . . 171 PRO HB2 . 51799 1 627 . 3 . 3 7 7 PRO HB3 H 1 1.84 0.01 . 2 . . . . . 171 PRO HB3 . 51799 1 628 . 3 . 3 7 7 PRO HG2 H 1 1.96 0.01 . 2 . . . . . 171 PRO HG2 . 51799 1 629 . 3 . 3 7 7 PRO HG3 H 1 1.96 0.01 . 2 . . . . . 171 PRO HG3 . 51799 1 630 . 3 . 3 7 7 PRO HD2 H 1 3.70 0.01 . 2 . . . . . 171 PRO HD2 . 51799 1 631 . 3 . 3 7 7 PRO HD3 H 1 3.46 0.01 . 2 . . . . . 171 PRO HD3 . 51799 1 632 . 3 . 3 8 8 PRO HA H 1 4.36 0.01 . 1 . . . . . 172 PRO HA . 51799 1 633 . 3 . 3 8 8 PRO HB2 H 1 2.22 0.01 . 2 . . . . . 172 PRO HB2 . 51799 1 634 . 3 . 3 8 8 PRO HB3 H 1 1.87 0.01 . 2 . . . . . 172 PRO HB3 . 51799 1 635 . 3 . 3 8 8 PRO HG2 H 1 1.95 0.01 . 2 . . . . . 172 PRO HG2 . 51799 1 636 . 3 . 3 8 8 PRO HG3 H 1 1.95 0.01 . 2 . . . . . 172 PRO HG3 . 51799 1 637 . 3 . 3 8 8 PRO HD2 H 1 3.74 0.01 . 2 . . . . . 172 PRO HD2 . 51799 1 638 . 3 . 3 8 8 PRO HD3 H 1 3.56 0.01 . 2 . . . . . 172 PRO HD3 . 51799 1 639 . 3 . 3 9 9 ARG H H 1 8.28 0.01 . 1 . . . . . 173 ARG H . 51799 1 640 . 3 . 3 9 9 ARG HA H 1 4.45 0.01 . 1 . . . . . 173 ARG HA . 51799 1 641 . 3 . 3 9 9 ARG HB2 H 1 1.75 0.01 . 2 . . . . . 173 ARG HB2 . 51799 1 642 . 3 . 3 9 9 ARG HB3 H 1 1.75 0.01 . 2 . . . . . 173 ARG HB3 . 51799 1 643 . 3 . 3 9 9 ARG HG2 H 1 1.60 0.01 . 2 . . . . . 173 ARG HG2 . 51799 1 644 . 3 . 3 9 9 ARG HG3 H 1 1.54 0.01 . 2 . . . . . 173 ARG HG3 . 51799 1 645 . 3 . 3 9 9 ARG HD2 H 1 3.13 0.01 . 2 . . . . . 173 ARG HD2 . 51799 1 646 . 3 . 3 9 9 ARG HD3 H 1 3.13 0.01 . 2 . . . . . 173 ARG HD3 . 51799 1 647 . 3 . 3 10 10 PRO HA H 1 4.35 0.01 . 1 . . . . . 174 PRO HA . 51799 1 648 . 3 . 3 10 10 PRO HB2 H 1 2.19 0.01 . 2 . . . . . 174 PRO HB2 . 51799 1 649 . 3 . 3 10 10 PRO HB3 H 1 1.82 0.01 . 2 . . . . . 174 PRO HB3 . 51799 1 650 . 3 . 3 10 10 PRO HD2 H 1 3.36 0.01 . 2 . . . . . 174 PRO HD2 . 51799 1 651 . 3 . 3 10 10 PRO HD3 H 1 3.59 0.01 . 2 . . . . . 174 PRO HD3 . 51799 1 652 . 3 . 3 11 11 ASP H H 1 8.39 0.01 . 1 . . . . . 175 ASP H . 51799 1 653 . 3 . 3 11 11 ASP HA H 1 4.54 0.01 . 1 . . . . . 175 ASP HA . 51799 1 654 . 3 . 3 11 11 ASP HB2 H 1 2.60 0.01 . 2 . . . . . 175 ASP HB2 . 51799 1 655 . 3 . 3 11 11 ASP HB3 H 1 2.55 0.01 . 2 . . . . . 175 ASP HB3 . 51799 1 656 . 3 . 3 12 12 VAL H H 1 8.04 0.01 . 1 . . . . . 176 VAL H . 51799 1 657 . 3 . 3 12 12 VAL HA H 1 4.06 0.01 . 1 . . . . . 176 VAL HA . 51799 1 658 . 3 . 3 12 12 VAL HB H 1 2.08 0.01 . 1 . . . . . 176 VAL HB . 51799 1 659 . 3 . 3 12 12 VAL HG11 H 1 0.88 0.01 . 2 . . . . . 176 VAL HG11 . 51799 1 660 . 3 . 3 12 12 VAL HG12 H 1 0.88 0.01 . 2 . . . . . 176 VAL HG12 . 51799 1 661 . 3 . 3 12 12 VAL HG13 H 1 0.88 0.01 . 2 . . . . . 176 VAL HG13 . 51799 1 662 . 3 . 3 12 12 VAL HG21 H 1 0.88 0.01 . 2 . . . . . 176 VAL HG21 . 51799 1 663 . 3 . 3 12 12 VAL HG22 H 1 0.88 0.01 . 2 . . . . . 176 VAL HG22 . 51799 1 664 . 3 . 3 12 12 VAL HG23 H 1 0.88 0.01 . 2 . . . . . 176 VAL HG23 . 51799 1 665 . 3 . 3 13 13 GLY H H 1 8.43 0.01 . 1 . . . . . 177 GLY H . 51799 1 666 . 3 . 3 13 13 GLY HA2 H 1 3.93 0.01 . 2 . . . . . 177 GLY HA2 . 51799 1 667 . 3 . 3 13 13 GLY HA3 H 1 3.90 0.01 . 2 . . . . . 177 GLY HA3 . 51799 1 668 . 3 . 3 14 14 SER H H 1 8.09 0.01 . 1 . . . . . 178 SER H . 51799 1 669 . 3 . 3 14 14 SER HA H 1 4.37 0.01 . 1 . . . . . 178 SER HA . 51799 1 670 . 3 . 3 14 14 SER HB2 H 1 3.79 0.01 . 2 . . . . . 178 SER HB2 . 51799 1 671 . 3 . 3 14 14 SER HB3 H 1 3.79 0.01 . 2 . . . . . 178 SER HB3 . 51799 1 672 . 3 . 3 15 15 LYS H H 1 8.27 0.01 . 1 . . . . . 179 LYS H . 51799 1 673 . 3 . 3 15 15 LYS HG2 H 1 1.25 0.01 . 2 . . . . . 179 LYS HG2 . 51799 1 674 . 3 . 3 15 15 LYS HG3 H 1 1.17 0.01 . 2 . . . . . 179 LYS HG3 . 51799 1 675 . 3 . 3 15 15 LYS HE2 H 1 2.81 0.01 . 2 . . . . . 179 LYS HE2 . 51799 1 676 . 3 . 3 15 15 LYS HE3 H 1 2.81 0.01 . 2 . . . . . 179 LYS HE3 . 51799 1 677 . 3 . 3 16 16 PRO HA H 1 4.37 0.01 . 1 . . . . . 180 PRO HA . 51799 1 678 . 3 . 3 16 16 PRO HB2 H 1 2.22 0.01 . 2 . . . . . 180 PRO HB2 . 51799 1 679 . 3 . 3 16 16 PRO HB3 H 1 1.85 0.01 . 2 . . . . . 180 PRO HB3 . 51799 1 680 . 3 . 3 16 16 PRO HG2 H 1 1.92 0.01 . 2 . . . . . 180 PRO HG2 . 51799 1 681 . 3 . 3 16 16 PRO HD2 H 1 3.53 0.01 . 2 . . . . . 180 PRO HD2 . 51799 1 682 . 3 . 3 17 17 ASP H H 1 8.38 0.01 . 1 . . . . . 181 ASP H . 51799 1 683 . 3 . 3 17 17 ASP HA H 1 4.48 0.01 . 1 . . . . . 181 ASP HA . 51799 1 684 . 3 . 3 17 17 ASP HB2 H 1 2.59 0.01 . 2 . . . . . 181 ASP HB2 . 51799 1 685 . 3 . 3 17 17 ASP HB3 H 1 2.59 0.01 . 2 . . . . . 181 ASP HB3 . 51799 1 686 . 3 . 3 18 18 SER H H 1 8.09 0.01 . 1 . . . . . 182 SER H . 51799 1 687 . 3 . 3 18 18 SER HA H 1 4.37 0.01 . 1 . . . . . 182 SER HA . 51799 1 688 . 3 . 3 18 18 SER HB2 H 1 3.79 0.01 . 2 . . . . . 182 SER HB2 . 51799 1 689 . 3 . 3 18 18 SER HB3 H 1 3.79 0.01 . 2 . . . . . 182 SER HB3 . 51799 1 690 . 3 . 3 19 19 ILE H H 1 7.97 0.01 . 1 . . . . . 183 ILE H . 51799 1 691 . 3 . 3 19 19 ILE HA H 1 4.09 0.01 . 1 . . . . . 183 ILE HA . 51799 1 692 . 3 . 3 19 19 ILE HB H 1 1.81 0.01 . 1 . . . . . 183 ILE HB . 51799 1 693 . 3 . 3 19 19 ILE HG12 H 1 1.40 0.01 . 2 . . . . . 183 ILE HG12 . 51799 1 694 . 3 . 3 19 19 ILE HG13 H 1 1.12 0.01 . 2 . . . . . 183 ILE HG13 . 51799 1 695 . 3 . 3 19 19 ILE HG21 H 1 0.86 0.01 . 1 . . . . . 183 ILE HG21 . 51799 1 696 . 3 . 3 19 19 ILE HG22 H 1 0.86 0.01 . 1 . . . . . 183 ILE HG22 . 51799 1 697 . 3 . 3 19 19 ILE HG23 H 1 0.86 0.01 . 1 . . . . . 183 ILE HG23 . 51799 1 698 . 3 . 3 19 19 ILE HD11 H 1 0.79 0.01 . 1 . . . . . 183 ILE HD11 . 51799 1 699 . 3 . 3 19 19 ILE HD12 H 1 0.79 0.01 . 1 . . . . . 183 ILE HD12 . 51799 1 700 . 3 . 3 19 19 ILE HD13 H 1 0.79 0.01 . 1 . . . . . 183 ILE HD13 . 51799 1 stop_ save_