data_50552 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50552 _Entry.Title ; structure of SRSF1 RRM1 bound to RNA (AACAAA) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-09 _Entry.Accession_date 2020-11-09 _Entry.Last_release_date 2020-11-09 _Entry.Original_release_date 2020-11-09 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Antoine Clery . . . . 50552 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50552 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 213 50552 '15N chemical shifts' 74 50552 '1H chemical shifts' 550 50552 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 . . 2021-03-17 2020-11-09 update BMRB 'update entry citation' 50552 1 . . 2020-12-10 2020-11-09 original author 'original release' 50552 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HPJ . 50552 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50552 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33462199 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of SRSF1 RRM1 bound to RNA reveals an unexpected bimodal mode of interaction and explains its involvement in SMN1 exon7 splicing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature Communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 428 _Citation.Page_last 428 _Citation.Year 2021 _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 Antoine Clery A. . . . 50552 1 2 Miroslav Krepl M. . . . 50552 1 3 Cristina Nguyen . . . . 50552 1 4 Ahmed Moursy A. . . . 50552 1 5 Hadi Jorjani H. . . . 50552 1 6 Maria Katsantoni M. . . . 50552 1 7 Michal Okoniewski M. . . . 50552 1 8 Nitish Mittal N. . . . 50552 1 9 Mihaela Zavolan M. . . . 50552 1 10 Jiri Sponer J. . . . 50552 1 11 Frederic Allain F. H. . . 50552 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50552 _Assembly.ID 1 _Assembly.Name 'SRSF1 bound to RNA' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 subunit1 1 $entity_1 . . yes native no no . . . 50552 1 2 subunit2 2 $entity_2 . . yes native no no . . . 50552 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; The human prototypical SR protein SRSF1 is an oncoprotein that contains two RRMs and plays a pivotal role in RNA metabolism, especially in splicing regulation ; 50552 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50552 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AACAAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . A . 50552 1 2 . A . 50552 1 3 . C . 50552 1 4 . A . 50552 1 5 . A . 50552 1 6 . A . 50552 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 . A 1 1 50552 1 . A 2 2 50552 1 . C 3 3 50552 1 . A 4 4 50552 1 . A 5 5 50552 1 . A 6 6 50552 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50552 _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 ; VIRGPAGNNDCRIYVGNLPP DIRTKDIEDVFSKYGAIRDI DLKNRRGGPPFAFVEFEDPR DAEDAVSGRDGYDYDGYRLR VEFP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 6HPJ . . . . . . . . . . . . . . . . 50552 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; The human prototypical SR protein SRSF1 is an oncoprotein that contains two RRMs and plays a pivotal role in RNA metabolism, especially in splicing regulation ; 50552 2 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 6 VAL . 50552 2 2 7 ILE . 50552 2 3 8 ARG . 50552 2 4 9 GLY . 50552 2 5 10 PRO . 50552 2 6 11 ALA . 50552 2 7 12 GLY . 50552 2 8 13 ASN . 50552 2 9 14 ASN . 50552 2 10 15 ASP . 50552 2 11 16 CYS . 50552 2 12 17 ARG . 50552 2 13 18 ILE . 50552 2 14 19 TYR . 50552 2 15 20 VAL . 50552 2 16 21 GLY . 50552 2 17 22 ASN . 50552 2 18 23 LEU . 50552 2 19 24 PRO . 50552 2 20 25 PRO . 50552 2 21 26 ASP . 50552 2 22 27 ILE . 50552 2 23 28 ARG . 50552 2 24 29 THR . 50552 2 25 30 LYS . 50552 2 26 31 ASP . 50552 2 27 32 ILE . 50552 2 28 33 GLU . 50552 2 29 34 ASP . 50552 2 30 35 VAL . 50552 2 31 36 PHE . 50552 2 32 37 SER . 50552 2 33 38 LYS . 50552 2 34 39 TYR . 50552 2 35 40 GLY . 50552 2 36 41 ALA . 50552 2 37 42 ILE . 50552 2 38 43 ARG . 50552 2 39 44 ASP . 50552 2 40 45 ILE . 50552 2 41 46 ASP . 50552 2 42 47 LEU . 50552 2 43 48 LYS . 50552 2 44 49 ASN . 50552 2 45 50 ARG . 50552 2 46 51 ARG . 50552 2 47 52 GLY . 50552 2 48 53 GLY . 50552 2 49 54 PRO . 50552 2 50 55 PRO . 50552 2 51 56 PHE . 50552 2 52 57 ALA . 50552 2 53 58 PHE . 50552 2 54 59 VAL . 50552 2 55 60 GLU . 50552 2 56 61 PHE . 50552 2 57 62 GLU . 50552 2 58 63 ASP . 50552 2 59 64 PRO . 50552 2 60 65 ARG . 50552 2 61 66 ASP . 50552 2 62 67 ALA . 50552 2 63 68 GLU . 50552 2 64 69 ASP . 50552 2 65 70 ALA . 50552 2 66 71 VAL . 50552 2 67 72 SER . 50552 2 68 73 GLY . 50552 2 69 74 ARG . 50552 2 70 75 ASP . 50552 2 71 76 GLY . 50552 2 72 77 TYR . 50552 2 73 78 ASP . 50552 2 74 79 TYR . 50552 2 75 80 ASP . 50552 2 76 81 GLY . 50552 2 77 82 TYR . 50552 2 78 83 ARG . 50552 2 79 84 LEU . 50552 2 80 85 ARG . 50552 2 81 86 VAL . 50552 2 82 87 GLU . 50552 2 83 88 PHE . 50552 2 84 89 PRO . 50552 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 . VAL 1 1 50552 2 . ILE 2 2 50552 2 . ARG 3 3 50552 2 . GLY 4 4 50552 2 . PRO 5 5 50552 2 . ALA 6 6 50552 2 . GLY 7 7 50552 2 . ASN 8 8 50552 2 . ASN 9 9 50552 2 . ASP 10 10 50552 2 . CYS 11 11 50552 2 . ARG 12 12 50552 2 . ILE 13 13 50552 2 . TYR 14 14 50552 2 . VAL 15 15 50552 2 . GLY 16 16 50552 2 . ASN 17 17 50552 2 . LEU 18 18 50552 2 . PRO 19 19 50552 2 . PRO 20 20 50552 2 . ASP 21 21 50552 2 . ILE 22 22 50552 2 . ARG 23 23 50552 2 . THR 24 24 50552 2 . LYS 25 25 50552 2 . ASP 26 26 50552 2 . ILE 27 27 50552 2 . GLU 28 28 50552 2 . ASP 29 29 50552 2 . VAL 30 30 50552 2 . PHE 31 31 50552 2 . SER 32 32 50552 2 . LYS 33 33 50552 2 . TYR 34 34 50552 2 . GLY 35 35 50552 2 . ALA 36 36 50552 2 . ILE 37 37 50552 2 . ARG 38 38 50552 2 . ASP 39 39 50552 2 . ILE 40 40 50552 2 . ASP 41 41 50552 2 . LEU 42 42 50552 2 . LYS 43 43 50552 2 . ASN 44 44 50552 2 . ARG 45 45 50552 2 . ARG 46 46 50552 2 . GLY 47 47 50552 2 . GLY 48 48 50552 2 . PRO 49 49 50552 2 . PRO 50 50 50552 2 . PHE 51 51 50552 2 . ALA 52 52 50552 2 . PHE 53 53 50552 2 . VAL 54 54 50552 2 . GLU 55 55 50552 2 . PHE 56 56 50552 2 . GLU 57 57 50552 2 . ASP 58 58 50552 2 . PRO 59 59 50552 2 . ARG 60 60 50552 2 . ASP 61 61 50552 2 . ALA 62 62 50552 2 . GLU 63 63 50552 2 . ASP 64 64 50552 2 . ALA 65 65 50552 2 . VAL 66 66 50552 2 . SER 67 67 50552 2 . GLY 68 68 50552 2 . ARG 69 69 50552 2 . ASP 70 70 50552 2 . GLY 71 71 50552 2 . TYR 72 72 50552 2 . ASP 73 73 50552 2 . TYR 74 74 50552 2 . ASP 75 75 50552 2 . GLY 76 76 50552 2 . TYR 77 77 50552 2 . ARG 78 78 50552 2 . LEU 79 79 50552 2 . ARG 80 80 50552 2 . VAL 81 81 50552 2 . GLU 82 82 50552 2 . PHE 83 83 50552 2 . PRO 84 84 50552 2 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 50552 _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 . . . . . . . . . . . . . 50552 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50552 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 50552 _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 . 'obtained from a vendor' . . . . . . . . . plasmid . . . . . 'ordered to dharmacon' 50552 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET24 . . . 50552 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50552 _Sample.ID 1 _Sample.Name 'SRSF1 RRM1 + RNA 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 RNA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 50552 1 2 'SRSF1 bound to RNA' '[U-100% 15N]' . . 2 $entity_2 . . 0.5 . . mM . . . . 50552 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50552 _Sample.ID 2 _Sample.Name 'SRSF1 RRM1 + RNA 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 RNA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 50552 2 2 'SRSF1 bound to RNA' '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 0.5 . . mM . . . . 50552 2 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 50552 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'conditions for SRSF1 RRM1 bound to RNA' _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' 120 . mM 50552 1 pH 7 . pH 50552 1 pressure 1 . atm 50552 1 temperature 313 . K 50552 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50552 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version 12 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 50552 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50552 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 50552 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50552 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50552 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50552 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50552 4 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 50552 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name sept _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50552 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name nine _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50552 _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 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50552 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50552 1 3 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50552 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50552 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 50552 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'SRSF1 RRM1 bound to RNA CSP' _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 carbon' . . . . ppm 0 external indirect 1 . . . . . 50552 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 50552 1 N 15 DSS nitrogen . . . . ppm 0 external indirect 1 . . . . . 50552 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 50552 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SRSF1 RRM1 bound to AACAAA CS' _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 . _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 '3D 1H-15N NOESY' . . . 50552 1 2 '3D 1H-13C NOESY aliphatic' . . . 50552 1 3 '3D 1H-13C NOESY aromatic' . . . 50552 1 4 '2D 1H-1H NOESY' . . . 50552 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50552 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 A H1' H 1 5.992 0.002 . . . . . . . 1 A H1' . 50552 1 2 . 1 . 1 1 1 A H2 H 1 8.090 0.003 . . . . . . . 1 A H2 . 50552 1 3 . 1 . 1 1 1 A H2' H 1 4.830 0.006 . . . . . . . 1 A H2' . 50552 1 4 . 1 . 1 1 1 A H3' H 1 4.764 0.002 . . . . . . . 1 A H3' . 50552 1 5 . 1 . 1 1 1 A H4' H 1 4.427 0.004 . . . . . . . 1 A H4' . 50552 1 6 . 1 . 1 1 1 A H5' H 1 3.822 0.003 . . . . . . . 1 A H5' . 50552 1 7 . 1 . 1 1 1 A H8 H 1 8.303 0.001 . . . . . . . 1 A H8 . 50552 1 8 . 1 . 1 2 2 A H1' H 1 6.036 0.002 . . . . . . . 2 A H1' . 50552 1 9 . 1 . 1 2 2 A H2 H 1 8.160 0.001 . . . . . . . 2 A H2 . 50552 1 10 . 1 . 1 2 2 A H2' H 1 4.840 0.001 . . . . . . . 2 A H2' . 50552 1 11 . 1 . 1 2 2 A H3' H 1 4.571 0.000 . . . . . . . 2 A H3' . 50552 1 12 . 1 . 1 2 2 A H4' H 1 4.426 0.000 . . . . . . . 2 A H4' . 50552 1 13 . 1 . 1 2 2 A H8 H 1 8.388 0.002 . . . . . . . 2 A H8 . 50552 1 14 . 1 . 1 3 3 C H1' H 1 6.037 0.002 . . . . . . . 3 C H1' . 50552 1 15 . 1 . 1 3 3 C H2' H 1 4.241 0.000 . . . . . . . 3 C H2' . 50552 1 16 . 1 . 1 3 3 C H4' H 1 4.678 0.000 . . . . . . . 3 C H4' . 50552 1 17 . 1 . 1 3 3 C H5 H 1 5.335 0.075 . . . . . . . 3 C H5 . 50552 1 18 . 1 . 1 3 3 C H5' H 1 4.297 0.000 . . . . . . . 3 C H5' . 50552 1 19 . 1 . 1 3 3 C H5'' H 1 4.297 0.000 . . . . . . . 3 C H5'' . 50552 1 20 . 1 . 1 3 3 C H6 H 1 7.374 0.001 . . . . . . . 3 C H6 . 50552 1 21 . 1 . 1 4 4 A H1' H 1 6.011 0.002 . . . . . . . 4 A H1' . 50552 1 22 . 1 . 1 4 4 A H2 H 1 8.025 0.002 . . . . . . . 4 A H2 . 50552 1 23 . 1 . 1 4 4 A H2' H 1 4.726 0.060 . . . . . . . 4 A H2' . 50552 1 24 . 1 . 1 4 4 A H3' H 1 4.800 0.002 . . . . . . . 4 A H3' . 50552 1 25 . 1 . 1 4 4 A H8 H 1 8.416 0.003 . . . . . . . 4 A H8 . 50552 1 26 . 1 . 1 5 5 A H1' H 1 5.980 0.004 . . . . . . . 5 A H1' . 50552 1 27 . 1 . 1 5 5 A H2 H 1 8.078 0.037 . . . . . . . 5 A H2 . 50552 1 28 . 1 . 1 5 5 A H2' H 1 4.708 0.000 . . . . . . . 5 A H2' . 50552 1 29 . 1 . 1 5 5 A H3' H 1 4.606 0.072 . . . . . . . 5 A H3' . 50552 1 30 . 1 . 1 5 5 A H8 H 1 8.303 0.000 . . . . . . . 5 A H8 . 50552 1 31 . 1 . 1 6 6 A H1' H 1 6.053 0.003 . . . . . . . 6 A H1' . 50552 1 32 . 1 . 1 6 6 A H2 H 1 8.180 0.001 . . . . . . . 6 A H2 . 50552 1 33 . 1 . 1 6 6 A H2' H 1 4.616 0.001 . . . . . . . 6 A H2' . 50552 1 34 . 1 . 1 6 6 A H3' H 1 4.535 0.000 . . . . . . . 6 A H3' . 50552 1 35 . 1 . 1 6 6 A H4' H 1 4.406 0.000 . . . . . . . 6 A H4' . 50552 1 36 . 1 . 1 6 6 A H8 H 1 8.332 0.000 . . . . . . . 6 A H8 . 50552 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50552 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'SRSF1 RRM1 bound to AACAAA CS' _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 . _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 '3D 1H-15N NOESY' . . . 50552 2 2 '3D 1H-13C NOESY aliphatic' . . . 50552 2 3 '3D 1H-13C NOESY aromatic' . . . 50552 2 4 '2D 1H-1H NOESY' . . . 50552 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50552 2 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 . 2 . 2 2 2 ILE H H 1 8.302 0.001 . . . . . . . 7 I HN . 50552 2 2 . 2 . 2 2 2 ILE HA H 1 4.193 0.020 . . . . . . . 7 I HA . 50552 2 3 . 2 . 2 2 2 ILE HB H 1 1.862 0.003 . . . . . . . 7 I HB . 50552 2 4 . 2 . 2 2 2 ILE HG12 H 1 1.184 0.007 . . . . . . . 7 I HG12 . 50552 2 5 . 2 . 2 2 2 ILE HG13 H 1 1.492 0.017 . . . . . . . 7 I HG13 . 50552 2 6 . 2 . 2 2 2 ILE HG21 H 1 0.882 0.007 . . . . . . . 7 I QG2 . 50552 2 7 . 2 . 2 2 2 ILE HG22 H 1 0.882 0.007 . . . . . . . 7 I QG2 . 50552 2 8 . 2 . 2 2 2 ILE HG23 H 1 0.882 0.007 . . . . . . . 7 I QG2 . 50552 2 9 . 2 . 2 2 2 ILE HD11 H 1 0.858 0.022 . . . . . . . 7 I QD1 . 50552 2 10 . 2 . 2 2 2 ILE HD12 H 1 0.858 0.022 . . . . . . . 7 I QD1 . 50552 2 11 . 2 . 2 2 2 ILE HD13 H 1 0.858 0.022 . . . . . . . 7 I QD1 . 50552 2 12 . 2 . 2 2 2 ILE CA C 13 60.904 0.003 . . . . . . . 7 I CA . 50552 2 13 . 2 . 2 2 2 ILE CB C 13 38.473 0.010 . . . . . . . 7 I CB . 50552 2 14 . 2 . 2 2 2 ILE CG1 C 13 27.346 0.008 . . . . . . . 7 I CG1 . 50552 2 15 . 2 . 2 2 2 ILE CG2 C 13 17.549 0.002 . . . . . . . 7 I CG2 . 50552 2 16 . 2 . 2 2 2 ILE CD1 C 13 12.732 0.025 . . . . . . . 7 I CD1 . 50552 2 17 . 2 . 2 2 2 ILE N N 15 125.689 0.067 . . . . . . . 7 I N . 50552 2 18 . 2 . 2 3 3 ARG H H 1 8.415 0.001 . . . . . . . 8 R HN . 50552 2 19 . 2 . 2 3 3 ARG HA H 1 4.422 0.006 . . . . . . . 8 R HA . 50552 2 20 . 2 . 2 3 3 ARG HB2 H 1 1.809 0.054 . . . . . . . 8 R HB2 . 50552 2 21 . 2 . 2 3 3 ARG HB3 H 1 1.855 0.050 . . . . . . . 8 R HB3 . 50552 2 22 . 2 . 2 3 3 ARG HG2 H 1 1.681 0.010 . . . . . . . 8 R QG . 50552 2 23 . 2 . 2 3 3 ARG HG3 H 1 1.681 0.010 . . . . . . . 8 R QG . 50552 2 24 . 2 . 2 3 3 ARG HD2 H 1 3.202 0.036 . . . . . . . 8 R QD . 50552 2 25 . 2 . 2 3 3 ARG HD3 H 1 3.202 0.036 . . . . . . . 8 R QD . 50552 2 26 . 2 . 2 3 3 ARG CB C 13 31.099 0.040 . . . . . . . 8 R CB . 50552 2 27 . 2 . 2 3 3 ARG N N 15 126.038 0.056 . . . . . . . 8 R N . 50552 2 28 . 2 . 2 4 4 GLY H H 1 8.306 0.000 . . . . . . . 9 G HN . 50552 2 29 . 2 . 2 4 4 GLY HA2 H 1 4.012 0.005 . . . . . . . 9 G HA2 . 50552 2 30 . 2 . 2 4 4 GLY HA3 H 1 4.089 0.001 . . . . . . . 9 G HA3 . 50552 2 31 . 2 . 2 4 4 GLY N N 15 109.502 0.000 . . . . . . . 9 G N . 50552 2 32 . 2 . 2 5 5 PRO HG2 H 1 1.987 0.027 . . . . . . . 10 P QG . 50552 2 33 . 2 . 2 5 5 PRO HG3 H 1 1.987 0.027 . . . . . . . 10 P QG . 50552 2 34 . 2 . 2 5 5 PRO HD2 H 1 3.543 0.009 . . . . . . . 10 P HD2 . 50552 2 35 . 2 . 2 5 5 PRO HD3 H 1 3.595 0.017 . . . . . . . 10 P HD3 . 50552 2 36 . 2 . 2 5 5 PRO CD C 13 49.886 0.057 . . . . . . . 10 P CD . 50552 2 37 . 2 . 2 6 6 ALA H H 1 8.481 0.003 . . . . . . . 11 A HN . 50552 2 38 . 2 . 2 6 6 ALA HA H 1 4.327 0.012 . . . . . . . 11 A HA . 50552 2 39 . 2 . 2 6 6 ALA HB1 H 1 1.417 0.008 . . . . . . . 11 A HB# . 50552 2 40 . 2 . 2 6 6 ALA HB2 H 1 1.417 0.008 . . . . . . . 11 A HB# . 50552 2 41 . 2 . 2 6 6 ALA HB3 H 1 1.417 0.008 . . . . . . . 11 A HB# . 50552 2 42 . 2 . 2 6 6 ALA CA C 13 52.701 0.000 . . . . . . . 11 A CA . 50552 2 43 . 2 . 2 6 6 ALA CB C 13 19.195 0.024 . . . . . . . 11 A CB . 50552 2 44 . 2 . 2 6 6 ALA N N 15 123.883 0.000 . . . . . . . 11 A N . 50552 2 45 . 2 . 2 7 7 GLY H H 1 8.323 0.000 . . . . . . . 12 G HN . 50552 2 46 . 2 . 2 7 7 GLY HA2 H 1 4.036 0.006 . . . . . . . 12 G QA . 50552 2 47 . 2 . 2 7 7 GLY HA3 H 1 4.036 0.006 . . . . . . . 12 G QA . 50552 2 48 . 2 . 2 7 7 GLY N N 15 107.519 0.000 . . . . . . . 12 G N . 50552 2 49 . 2 . 2 8 8 ASN HB2 H 1 2.745 0.000 . . . . . . . 13 N HB2 . 50552 2 50 . 2 . 2 8 8 ASN HB3 H 1 2.844 0.000 . . . . . . . 13 N HB3 . 50552 2 51 . 2 . 2 8 8 ASN HD21 H 1 7.608 0.001 . . . . . . . 13 N HD21 . 50552 2 52 . 2 . 2 8 8 ASN HD22 H 1 6.889 0.001 . . . . . . . 13 N HD22 . 50552 2 53 . 2 . 2 8 8 ASN ND2 N 15 113.181 0.053 . . . . . . . 13 N ND2 . 50552 2 54 . 2 . 2 9 9 ASN HB2 H 1 2.760 0.000 . . . . . . . 14 N HB2 . 50552 2 55 . 2 . 2 9 9 ASN HB3 H 1 2.868 0.000 . . . . . . . 14 N HB3 . 50552 2 56 . 2 . 2 9 9 ASN HD21 H 1 7.519 0.000 . . . . . . . 14 N HD21 . 50552 2 57 . 2 . 2 9 9 ASN HD22 H 1 6.983 0.000 . . . . . . . 14 N HD22 . 50552 2 58 . 2 . 2 9 9 ASN ND2 N 15 113.097 0.007 . . . . . . . 14 N ND2 . 50552 2 59 . 2 . 2 10 10 ASP H H 1 8.388 0.035 . . . . . . . 15 D HN . 50552 2 60 . 2 . 2 10 10 ASP HA H 1 4.691 0.012 . . . . . . . 15 D HA . 50552 2 61 . 2 . 2 10 10 ASP HB2 H 1 2.717 0.018 . . . . . . . 15 D HB2 . 50552 2 62 . 2 . 2 10 10 ASP HB3 H 1 2.845 0.010 . . . . . . . 15 D HB3 . 50552 2 63 . 2 . 2 10 10 ASP CB C 13 41.078 0.037 . . . . . . . 15 D CB . 50552 2 64 . 2 . 2 10 10 ASP N N 15 120.236 0.009 . . . . . . . 15 D N . 50552 2 65 . 2 . 2 11 11 CYS H H 1 8.360 0.016 . . . . . . . 16 C HN . 50552 2 66 . 2 . 2 11 11 CYS HA H 1 4.548 0.000 . . . . . . . 16 C HA . 50552 2 67 . 2 . 2 11 11 CYS HB2 H 1 3.120 0.008 . . . . . . . 16 C HB2 . 50552 2 68 . 2 . 2 11 11 CYS HB3 H 1 3.534 0.005 . . . . . . . 16 C HB3 . 50552 2 69 . 2 . 2 11 11 CYS CB C 13 29.441 0.005 . . . . . . . 16 C CB . 50552 2 70 . 2 . 2 11 11 CYS N N 15 115.571 0.004 . . . . . . . 16 C N . 50552 2 71 . 2 . 2 12 12 ARG H H 1 7.750 0.003 . . . . . . . 17 R HN . 50552 2 72 . 2 . 2 12 12 ARG HA H 1 5.401 0.013 . . . . . . . 17 R HA . 50552 2 73 . 2 . 2 12 12 ARG HB2 H 1 1.774 0.018 . . . . . . . 17 R HB2 . 50552 2 74 . 2 . 2 12 12 ARG HB3 H 1 1.951 0.010 . . . . . . . 17 R HB3 . 50552 2 75 . 2 . 2 12 12 ARG HG2 H 1 1.563 0.007 . . . . . . . 17 R QG . 50552 2 76 . 2 . 2 12 12 ARG HG3 H 1 1.563 0.007 . . . . . . . 17 R QG . 50552 2 77 . 2 . 2 12 12 ARG HD2 H 1 3.149 0.000 . . . . . . . 17 R HD2 . 50552 2 78 . 2 . 2 12 12 ARG HD3 H 1 3.180 0.000 . . . . . . . 17 R HD3 . 50552 2 79 . 2 . 2 12 12 ARG CA C 13 55.343 0.000 . . . . . . . 17 R CA . 50552 2 80 . 2 . 2 12 12 ARG CB C 13 33.377 0.065 . . . . . . . 17 R CB . 50552 2 81 . 2 . 2 12 12 ARG CG C 13 28.439 0.000 . . . . . . . 17 R CG . 50552 2 82 . 2 . 2 12 12 ARG N N 15 121.968 0.003 . . . . . . . 17 R N . 50552 2 83 . 2 . 2 13 13 ILE H H 1 9.053 0.024 . . . . . . . 18 I HN . 50552 2 84 . 2 . 2 13 13 ILE HA H 1 4.874 0.006 . . . . . . . 18 I HA . 50552 2 85 . 2 . 2 13 13 ILE HB H 1 1.560 0.030 . . . . . . . 18 I HB . 50552 2 86 . 2 . 2 13 13 ILE HG12 H 1 1.168 0.015 . . . . . . . 18 I QG1 . 50552 2 87 . 2 . 2 13 13 ILE HG13 H 1 1.168 0.015 . . . . . . . 18 I QG1 . 50552 2 88 . 2 . 2 13 13 ILE HG21 H 1 0.534 0.024 . . . . . . . 18 I QG2 . 50552 2 89 . 2 . 2 13 13 ILE HG22 H 1 0.534 0.024 . . . . . . . 18 I QG2 . 50552 2 90 . 2 . 2 13 13 ILE HG23 H 1 0.534 0.024 . . . . . . . 18 I QG2 . 50552 2 91 . 2 . 2 13 13 ILE HD11 H 1 0.336 0.016 . . . . . . . 18 I QD1 . 50552 2 92 . 2 . 2 13 13 ILE HD12 H 1 0.336 0.016 . . . . . . . 18 I QD1 . 50552 2 93 . 2 . 2 13 13 ILE HD13 H 1 0.336 0.016 . . . . . . . 18 I QD1 . 50552 2 94 . 2 . 2 13 13 ILE CA C 13 59.451 0.021 . . . . . . . 18 I CA . 50552 2 95 . 2 . 2 13 13 ILE CB C 13 40.618 0.009 . . . . . . . 18 I CB . 50552 2 96 . 2 . 2 13 13 ILE CG1 C 13 27.355 0.000 . . . . . . . 18 I CG1 . 50552 2 97 . 2 . 2 13 13 ILE CG2 C 13 18.798 0.012 . . . . . . . 18 I CG2 . 50552 2 98 . 2 . 2 13 13 ILE CD1 C 13 14.599 0.006 . . . . . . . 18 I CD1 . 50552 2 99 . 2 . 2 13 13 ILE N N 15 116.071 0.007 . . . . . . . 18 I N . 50552 2 100 . 2 . 2 14 14 TYR H H 1 9.115 0.001 . . . . . . . 19 Y HN . 50552 2 101 . 2 . 2 14 14 TYR HA H 1 4.842 0.039 . . . . . . . 19 Y HA . 50552 2 102 . 2 . 2 14 14 TYR HB2 H 1 2.671 0.012 . . . . . . . 19 Y HB2 . 50552 2 103 . 2 . 2 14 14 TYR HB3 H 1 2.785 0.076 . . . . . . . 19 Y HB3 . 50552 2 104 . 2 . 2 14 14 TYR HD1 H 1 6.465 0.067 . . . . . . . 19 Y QD . 50552 2 105 . 2 . 2 14 14 TYR HD2 H 1 6.465 0.067 . . . . . . . 19 Y QD . 50552 2 106 . 2 . 2 14 14 TYR HE1 H 1 6.135 0.009 . . . . . . . 19 Y QE . 50552 2 107 . 2 . 2 14 14 TYR HE2 H 1 6.135 0.009 . . . . . . . 19 Y QE . 50552 2 108 . 2 . 2 14 14 TYR CD1 C 13 132.862 0.007 . . . . . . . 19 Y CD1 . 50552 2 109 . 2 . 2 14 14 TYR CE1 C 13 117.949 0.000 . . . . . . . 19 Y CE1 . 50552 2 110 . 2 . 2 14 14 TYR N N 15 123.883 0.037 . . . . . . . 19 Y N . 50552 2 111 . 2 . 2 15 15 VAL H H 1 8.347 0.029 . . . . . . . 20 V HN . 50552 2 112 . 2 . 2 15 15 VAL HA H 1 4.767 0.033 . . . . . . . 20 V HA . 50552 2 113 . 2 . 2 15 15 VAL HB H 1 1.750 0.012 . . . . . . . 20 V HB . 50552 2 114 . 2 . 2 15 15 VAL HG11 H 1 0.618 0.003 . . . . . . . 20 V QG1 . 50552 2 115 . 2 . 2 15 15 VAL HG12 H 1 0.618 0.003 . . . . . . . 20 V QG1 . 50552 2 116 . 2 . 2 15 15 VAL HG13 H 1 0.618 0.003 . . . . . . . 20 V QG1 . 50552 2 117 . 2 . 2 15 15 VAL HG21 H 1 0.928 0.011 . . . . . . . 20 V QG2 . 50552 2 118 . 2 . 2 15 15 VAL HG22 H 1 0.928 0.011 . . . . . . . 20 V QG2 . 50552 2 119 . 2 . 2 15 15 VAL HG23 H 1 0.928 0.011 . . . . . . . 20 V QG2 . 50552 2 120 . 2 . 2 15 15 VAL CB C 13 33.580 0.007 . . . . . . . 20 V CB . 50552 2 121 . 2 . 2 15 15 VAL CG1 C 13 21.815 0.001 . . . . . . . 20 V CG1 . 50552 2 122 . 2 . 2 15 15 VAL CG2 C 13 21.868 0.000 . . . . . . . 20 V CG2 . 50552 2 123 . 2 . 2 15 15 VAL N N 15 126.438 0.006 . . . . . . . 20 V N . 50552 2 124 . 2 . 2 16 16 GLY H H 1 9.486 0.014 . . . . . . . 21 G HN . 50552 2 125 . 2 . 2 16 16 GLY HA2 H 1 3.685 0.011 . . . . . . . 21 G HA2 . 50552 2 126 . 2 . 2 16 16 GLY HA3 H 1 4.670 0.004 . . . . . . . 21 G HA3 . 50552 2 127 . 2 . 2 16 16 GLY CA C 13 43.208 0.019 . . . . . . . 21 G CA . 50552 2 128 . 2 . 2 16 16 GLY N N 15 113.431 0.004 . . . . . . . 21 G N . 50552 2 129 . 2 . 2 17 17 ASN H H 1 9.082 0.009 . . . . . . . 22 N HN . 50552 2 130 . 2 . 2 17 17 ASN HA H 1 4.280 0.019 . . . . . . . 22 N HA . 50552 2 131 . 2 . 2 17 17 ASN HB2 H 1 2.456 0.002 . . . . . . . 22 N HB2 . 50552 2 132 . 2 . 2 17 17 ASN HB3 H 1 3.973 0.003 . . . . . . . 22 N HB3 . 50552 2 133 . 2 . 2 17 17 ASN HD21 H 1 6.793 0.000 . . . . . . . 22 N HD21 . 50552 2 134 . 2 . 2 17 17 ASN HD22 H 1 8.221 0.000 . . . . . . . 22 N HD22 . 50552 2 135 . 2 . 2 17 17 ASN CA C 13 53.961 0.014 . . . . . . . 22 N CA . 50552 2 136 . 2 . 2 17 17 ASN CB C 13 38.455 0.013 . . . . . . . 22 N CB . 50552 2 137 . 2 . 2 17 17 ASN N N 15 116.044 0.002 . . . . . . . 22 N N . 50552 2 138 . 2 . 2 17 17 ASN ND2 N 15 111.706 0.009 . . . . . . . 22 N ND2 . 50552 2 139 . 2 . 2 18 18 LEU H H 1 6.644 0.001 . . . . . . . 23 L HN . 50552 2 140 . 2 . 2 18 18 LEU HA H 1 4.117 0.005 . . . . . . . 23 L HA . 50552 2 141 . 2 . 2 18 18 LEU HB2 H 1 1.085 0.002 . . . . . . . 23 L HB2 . 50552 2 142 . 2 . 2 18 18 LEU HB3 H 1 1.327 0.004 . . . . . . . 23 L HB3 . 50552 2 143 . 2 . 2 18 18 LEU HD11 H 1 0.736 0.004 . . . . . . . 23 L QD1 . 50552 2 144 . 2 . 2 18 18 LEU HD12 H 1 0.736 0.004 . . . . . . . 23 L QD1 . 50552 2 145 . 2 . 2 18 18 LEU HD13 H 1 0.736 0.004 . . . . . . . 23 L QD1 . 50552 2 146 . 2 . 2 18 18 LEU HD21 H 1 0.531 0.000 . . . . . . . 23 L QD2 . 50552 2 147 . 2 . 2 18 18 LEU HD22 H 1 0.531 0.000 . . . . . . . 23 L QD2 . 50552 2 148 . 2 . 2 18 18 LEU HD23 H 1 0.531 0.000 . . . . . . . 23 L QD2 . 50552 2 149 . 2 . 2 18 18 LEU CA C 13 52.865 0.000 . . . . . . . 23 L CA . 50552 2 150 . 2 . 2 18 18 LEU CB C 13 41.930 0.030 . . . . . . . 23 L CB . 50552 2 151 . 2 . 2 18 18 LEU CD1 C 13 23.635 0.000 . . . . . . . 23 L CD1 . 50552 2 152 . 2 . 2 18 18 LEU CD2 C 13 26.386 0.000 . . . . . . . 23 L CD2 . 50552 2 153 . 2 . 2 18 18 LEU N N 15 111.963 0.004 . . . . . . . 23 L N . 50552 2 154 . 2 . 2 19 19 PRO HG2 H 1 1.800 0.000 . . . . . . . 24 P HG2 . 50552 2 155 . 2 . 2 19 19 PRO HG3 H 1 1.946 0.000 . . . . . . . 24 P HG3 . 50552 2 156 . 2 . 2 19 19 PRO HD2 H 1 3.188 0.000 . . . . . . . 24 P HD2 . 50552 2 157 . 2 . 2 19 19 PRO HD3 H 1 3.432 0.000 . . . . . . . 24 P HD3 . 50552 2 158 . 2 . 2 19 19 PRO CD C 13 49.347 0.004 . . . . . . . 24 P CD . 50552 2 159 . 2 . 2 20 20 PRO HA H 1 4.024 0.000 . . . . . . . 25 P HA . 50552 2 160 . 2 . 2 20 20 PRO HB2 H 1 2.320 0.000 . . . . . . . 25 P QB . 50552 2 161 . 2 . 2 20 20 PRO HB3 H 1 2.320 0.000 . . . . . . . 25 P QB . 50552 2 162 . 2 . 2 20 20 PRO HG2 H 1 2.055 0.000 . . . . . . . 25 P QG . 50552 2 163 . 2 . 2 20 20 PRO HG3 H 1 2.055 0.000 . . . . . . . 25 P QG . 50552 2 164 . 2 . 2 20 20 PRO HD2 H 1 3.503 0.004 . . . . . . . 25 P QD . 50552 2 165 . 2 . 2 20 20 PRO HD3 H 1 3.503 0.004 . . . . . . . 25 P QD . 50552 2 166 . 2 . 2 20 20 PRO CA C 13 64.562 0.000 . . . . . . . 25 P CA . 50552 2 167 . 2 . 2 20 20 PRO CB C 13 32.088 0.000 . . . . . . . 25 P CB . 50552 2 168 . 2 . 2 20 20 PRO CG C 13 27.696 0.000 . . . . . . . 25 P CG . 50552 2 169 . 2 . 2 20 20 PRO CD C 13 50.733 0.000 . . . . . . . 25 P CD . 50552 2 170 . 2 . 2 21 21 ASP H H 1 8.156 0.004 . . . . . . . 26 D HN . 50552 2 171 . 2 . 2 21 21 ASP HA H 1 4.666 0.006 . . . . . . . 26 D HA . 50552 2 172 . 2 . 2 21 21 ASP HB2 H 1 2.713 0.001 . . . . . . . 26 D HB2 . 50552 2 173 . 2 . 2 21 21 ASP HB3 H 1 2.798 0.004 . . . . . . . 26 D HB3 . 50552 2 174 . 2 . 2 21 21 ASP CB C 13 39.880 0.059 . . . . . . . 26 D CB . 50552 2 175 . 2 . 2 21 21 ASP N N 15 115.132 0.001 . . . . . . . 26 D N . 50552 2 176 . 2 . 2 22 22 ILE H H 1 7.167 0.005 . . . . . . . 27 I HN . 50552 2 177 . 2 . 2 22 22 ILE HA H 1 4.103 0.004 . . . . . . . 27 I HA . 50552 2 178 . 2 . 2 22 22 ILE HB H 1 1.933 0.006 . . . . . . . 27 I HB . 50552 2 179 . 2 . 2 22 22 ILE HG12 H 1 1.248 0.004 . . . . . . . 27 I HG12 . 50552 2 180 . 2 . 2 22 22 ILE HG13 H 1 1.734 0.009 . . . . . . . 27 I HG13 . 50552 2 181 . 2 . 2 22 22 ILE HG21 H 1 0.778 0.002 . . . . . . . 27 I QG2 . 50552 2 182 . 2 . 2 22 22 ILE HG22 H 1 0.778 0.002 . . . . . . . 27 I QG2 . 50552 2 183 . 2 . 2 22 22 ILE HG23 H 1 0.778 0.002 . . . . . . . 27 I QG2 . 50552 2 184 . 2 . 2 22 22 ILE HD11 H 1 0.837 0.001 . . . . . . . 27 I QD1 . 50552 2 185 . 2 . 2 22 22 ILE HD12 H 1 0.837 0.001 . . . . . . . 27 I QD1 . 50552 2 186 . 2 . 2 22 22 ILE HD13 H 1 0.837 0.001 . . . . . . . 27 I QD1 . 50552 2 187 . 2 . 2 22 22 ILE CA C 13 59.673 0.003 . . . . . . . 27 I CA . 50552 2 188 . 2 . 2 22 22 ILE CB C 13 39.333 0.013 . . . . . . . 27 I CB . 50552 2 189 . 2 . 2 22 22 ILE CG1 C 13 29.200 0.032 . . . . . . . 27 I CG1 . 50552 2 190 . 2 . 2 22 22 ILE CG2 C 13 19.873 0.006 . . . . . . . 27 I CG2 . 50552 2 191 . 2 . 2 22 22 ILE CD1 C 13 15.793 0.005 . . . . . . . 27 I CD1 . 50552 2 192 . 2 . 2 22 22 ILE N N 15 120.426 0.002 . . . . . . . 27 I N . 50552 2 193 . 2 . 2 23 23 ARG H H 1 8.451 0.005 . . . . . . . 28 R HN . 50552 2 194 . 2 . 2 23 23 ARG HA H 1 4.857 0.001 . . . . . . . 28 R HA . 50552 2 195 . 2 . 2 23 23 ARG HB2 H 1 1.735 0.000 . . . . . . . 28 R QB . 50552 2 196 . 2 . 2 23 23 ARG HB3 H 1 1.735 0.000 . . . . . . . 28 R QB . 50552 2 197 . 2 . 2 23 23 ARG HG2 H 1 1.821 0.001 . . . . . . . 28 R QG . 50552 2 198 . 2 . 2 23 23 ARG HG3 H 1 1.821 0.001 . . . . . . . 28 R QG . 50552 2 199 . 2 . 2 23 23 ARG HD2 H 1 3.365 0.000 . . . . . . . 28 R QD . 50552 2 200 . 2 . 2 23 23 ARG HD3 H 1 3.365 0.000 . . . . . . . 28 R QD . 50552 2 201 . 2 . 2 23 23 ARG CA C 13 53.668 0.000 . . . . . . . 28 R CA . 50552 2 202 . 2 . 2 23 23 ARG CB C 13 29.181 0.000 . . . . . . . 28 R CB . 50552 2 203 . 2 . 2 23 23 ARG CG C 13 26.405 0.000 . . . . . . . 28 R CG . 50552 2 204 . 2 . 2 23 23 ARG CD C 13 43.470 0.000 . . . . . . . 28 R CD . 50552 2 205 . 2 . 2 23 23 ARG N N 15 123.540 0.000 . . . . . . . 28 R N . 50552 2 206 . 2 . 2 24 24 THR H H 1 7.053 0.000 . . . . . . . 29 T HN . 50552 2 207 . 2 . 2 24 24 THR HA H 1 4.172 0.009 . . . . . . . 29 T HA . 50552 2 208 . 2 . 2 24 24 THR HB H 1 3.653 0.004 . . . . . . . 29 T HB . 50552 2 209 . 2 . 2 24 24 THR HG21 H 1 1.277 0.011 . . . . . . . 29 T QG2 . 50552 2 210 . 2 . 2 24 24 THR HG22 H 1 1.277 0.011 . . . . . . . 29 T QG2 . 50552 2 211 . 2 . 2 24 24 THR HG23 H 1 1.277 0.011 . . . . . . . 29 T QG2 . 50552 2 212 . 2 . 2 24 24 THR CA C 13 67.907 0.000 . . . . . . . 29 T CA . 50552 2 213 . 2 . 2 24 24 THR CB C 13 67.948 0.000 . . . . . . . 29 T CB . 50552 2 214 . 2 . 2 24 24 THR CG2 C 13 23.184 0.000 . . . . . . . 29 T CG2 . 50552 2 215 . 2 . 2 24 24 THR N N 15 117.011 0.011 . . . . . . . 29 T N . 50552 2 216 . 2 . 2 25 25 LYS H H 1 8.206 0.025 . . . . . . . 30 K HN . 50552 2 217 . 2 . 2 25 25 LYS HA H 1 4.157 0.007 . . . . . . . 30 K HA . 50552 2 218 . 2 . 2 25 25 LYS HB2 H 1 1.665 0.000 . . . . . . . 30 K HB2 . 50552 2 219 . 2 . 2 25 25 LYS HB3 H 1 1.925 0.005 . . . . . . . 30 K HB3 . 50552 2 220 . 2 . 2 25 25 LYS HG2 H 1 1.492 0.006 . . . . . . . 30 K QG . 50552 2 221 . 2 . 2 25 25 LYS HG3 H 1 1.492 0.006 . . . . . . . 30 K QG . 50552 2 222 . 2 . 2 25 25 LYS HD2 H 1 1.659 0.008 . . . . . . . 30 K QD . 50552 2 223 . 2 . 2 25 25 LYS HD3 H 1 1.659 0.008 . . . . . . . 30 K QD . 50552 2 224 . 2 . 2 25 25 LYS HE2 H 1 3.024 0.010 . . . . . . . 30 K QE . 50552 2 225 . 2 . 2 25 25 LYS HE3 H 1 3.024 0.010 . . . . . . . 30 K QE . 50552 2 226 . 2 . 2 25 25 LYS CA C 13 58.685 0.000 . . . . . . . 30 K CA . 50552 2 227 . 2 . 2 25 25 LYS CB C 13 32.225 0.048 . . . . . . . 30 K CB . 50552 2 228 . 2 . 2 25 25 LYS CG C 13 24.458 0.065 . . . . . . . 30 K CG . 50552 2 229 . 2 . 2 25 25 LYS CD C 13 28.659 0.005 . . . . . . . 30 K CD . 50552 2 230 . 2 . 2 25 25 LYS CE C 13 42.999 0.000 . . . . . . . 30 K CE . 50552 2 231 . 2 . 2 25 25 LYS N N 15 119.352 0.006 . . . . . . . 30 K N . 50552 2 232 . 2 . 2 26 26 ASP H H 1 7.053 0.001 . . . . . . . 31 D HN . 50552 2 233 . 2 . 2 26 26 ASP HA H 1 4.477 0.004 . . . . . . . 31 D HA . 50552 2 234 . 2 . 2 26 26 ASP HB2 H 1 3.029 0.004 . . . . . . . 31 D HB2 . 50552 2 235 . 2 . 2 26 26 ASP HB3 H 1 3.155 0.001 . . . . . . . 31 D HB3 . 50552 2 236 . 2 . 2 26 26 ASP CA C 13 57.402 0.000 . . . . . . . 31 D CA . 50552 2 237 . 2 . 2 26 26 ASP CB C 13 41.728 0.013 . . . . . . . 31 D CB . 50552 2 238 . 2 . 2 26 26 ASP N N 15 117.024 0.001 . . . . . . . 31 D N . 50552 2 239 . 2 . 2 27 27 ILE H H 1 7.281 0.001 . . . . . . . 32 I HN . 50552 2 240 . 2 . 2 27 27 ILE HA H 1 3.568 0.011 . . . . . . . 32 I HA . 50552 2 241 . 2 . 2 27 27 ILE HB H 1 2.169 0.003 . . . . . . . 32 I HB . 50552 2 242 . 2 . 2 27 27 ILE HG12 H 1 0.826 0.000 . . . . . . . 32 I QG1 . 50552 2 243 . 2 . 2 27 27 ILE HG13 H 1 0.826 0.000 . . . . . . . 32 I QG1 . 50552 2 244 . 2 . 2 27 27 ILE HG21 H 1 0.835 0.003 . . . . . . . 32 I HG21 . 50552 2 245 . 2 . 2 27 27 ILE HG22 H 1 1.730 0.005 . . . . . . . 32 I HG22 . 50552 2 246 . 2 . 2 27 27 ILE HG23 H 1 1.730 0.005 . . . . . . . 32 I HG22 . 50552 2 247 . 2 . 2 27 27 ILE HD11 H 1 0.641 0.001 . . . . . . . 32 I QD1 . 50552 2 248 . 2 . 2 27 27 ILE HD12 H 1 0.641 0.001 . . . . . . . 32 I QD1 . 50552 2 249 . 2 . 2 27 27 ILE HD13 H 1 0.641 0.001 . . . . . . . 32 I QD1 . 50552 2 250 . 2 . 2 27 27 ILE CA C 13 64.881 0.000 . . . . . . . 32 I CA . 50552 2 251 . 2 . 2 27 27 ILE CB C 13 37.143 0.000 . . . . . . . 32 I CB . 50552 2 252 . 2 . 2 27 27 ILE CG1 C 13 18.719 0.000 . . . . . . . 32 I CG1 . 50552 2 253 . 2 . 2 27 27 ILE CG2 C 13 28.803 0.013 . . . . . . . 32 I CG2 . 50552 2 254 . 2 . 2 27 27 ILE CD1 C 13 14.093 0.000 . . . . . . . 32 I CD1 . 50552 2 255 . 2 . 2 27 27 ILE N N 15 118.225 0.001 . . . . . . . 32 I N . 50552 2 256 . 2 . 2 28 28 GLU H H 1 8.246 0.003 . . . . . . . 33 E HN . 50552 2 257 . 2 . 2 28 28 GLU HA H 1 3.721 0.003 . . . . . . . 33 E HA . 50552 2 258 . 2 . 2 28 28 GLU HB2 H 1 2.130 0.000 . . . . . . . 33 E HB2 . 50552 2 259 . 2 . 2 28 28 GLU HB3 H 1 2.254 0.000 . . . . . . . 33 E HB3 . 50552 2 260 . 2 . 2 28 28 GLU HG2 H 1 2.243 0.010 . . . . . . . 33 E QG . 50552 2 261 . 2 . 2 28 28 GLU HG3 H 1 2.243 0.010 . . . . . . . 33 E QG . 50552 2 262 . 2 . 2 28 28 GLU CA C 13 60.594 0.000 . . . . . . . 33 E CA . 50552 2 263 . 2 . 2 28 28 GLU CB C 13 29.624 0.007 . . . . . . . 33 E CB . 50552 2 264 . 2 . 2 28 28 GLU CG C 13 36.826 0.000 . . . . . . . 33 E CG . 50552 2 265 . 2 . 2 28 28 GLU N N 15 121.345 0.001 . . . . . . . 33 E N . 50552 2 266 . 2 . 2 29 29 ASP H H 1 8.139 0.002 . . . . . . . 34 D HN . 50552 2 267 . 2 . 2 29 29 ASP HA H 1 4.468 0.010 . . . . . . . 34 D HA . 50552 2 268 . 2 . 2 29 29 ASP HB2 H 1 2.785 0.003 . . . . . . . 34 D HB2 . 50552 2 269 . 2 . 2 29 29 ASP HB3 H 1 3.001 0.003 . . . . . . . 34 D HB3 . 50552 2 270 . 2 . 2 29 29 ASP CA C 13 57.544 0.080 . . . . . . . 34 D CA . 50552 2 271 . 2 . 2 29 29 ASP CB C 13 40.551 0.051 . . . . . . . 34 D CB . 50552 2 272 . 2 . 2 29 29 ASP N N 15 118.759 0.004 . . . . . . . 34 D N . 50552 2 273 . 2 . 2 30 30 VAL H H 1 7.717 0.002 . . . . . . . 35 V HN . 50552 2 274 . 2 . 2 30 30 VAL HA H 1 3.747 0.001 . . . . . . . 35 V HA . 50552 2 275 . 2 . 2 30 30 VAL HB H 1 1.931 0.003 . . . . . . . 35 V HB . 50552 2 276 . 2 . 2 30 30 VAL HG11 H 1 0.003 0.001 . . . . . . . 35 V QG1 . 50552 2 277 . 2 . 2 30 30 VAL HG12 H 1 0.003 0.001 . . . . . . . 35 V QG1 . 50552 2 278 . 2 . 2 30 30 VAL HG13 H 1 0.003 0.001 . . . . . . . 35 V QG1 . 50552 2 279 . 2 . 2 30 30 VAL HG21 H 1 0.873 0.003 . . . . . . . 35 V QG2 . 50552 2 280 . 2 . 2 30 30 VAL HG22 H 1 0.873 0.003 . . . . . . . 35 V QG2 . 50552 2 281 . 2 . 2 30 30 VAL HG23 H 1 0.873 0.003 . . . . . . . 35 V QG2 . 50552 2 282 . 2 . 2 30 30 VAL CA C 13 65.412 0.011 . . . . . . . 35 V CA . 50552 2 283 . 2 . 2 30 30 VAL CB C 13 32.318 0.023 . . . . . . . 35 V CB . 50552 2 284 . 2 . 2 30 30 VAL CG1 C 13 21.323 0.011 . . . . . . . 35 V CG1 . 50552 2 285 . 2 . 2 30 30 VAL CG2 C 13 23.093 0.007 . . . . . . . 35 V CG2 . 50552 2 286 . 2 . 2 30 30 VAL N N 15 118.586 0.017 . . . . . . . 35 V N . 50552 2 287 . 2 . 2 31 31 PHE H H 1 7.932 0.002 . . . . . . . 36 F HN . 50552 2 288 . 2 . 2 31 31 PHE HA H 1 4.883 0.002 . . . . . . . 36 F HA . 50552 2 289 . 2 . 2 31 31 PHE HB2 H 1 2.797 0.009 . . . . . . . 36 F HB2 . 50552 2 290 . 2 . 2 31 31 PHE HB3 H 1 3.664 0.007 . . . . . . . 36 F HB3 . 50552 2 291 . 2 . 2 31 31 PHE HD1 H 1 7.620 0.004 . . . . . . . 36 F QD . 50552 2 292 . 2 . 2 31 31 PHE HD2 H 1 7.620 0.004 . . . . . . . 36 F QD . 50552 2 293 . 2 . 2 31 31 PHE HE1 H 1 7.147 0.015 . . . . . . . 36 F QE . 50552 2 294 . 2 . 2 31 31 PHE HE2 H 1 7.147 0.015 . . . . . . . 36 F QE . 50552 2 295 . 2 . 2 31 31 PHE HZ H 1 7.136 0.000 . . . . . . . 36 F HZ . 50552 2 296 . 2 . 2 31 31 PHE CA C 13 61.223 0.012 . . . . . . . 36 F CA . 50552 2 297 . 2 . 2 31 31 PHE CB C 13 40.984 0.060 . . . . . . . 36 F CB . 50552 2 298 . 2 . 2 31 31 PHE CD1 C 13 131.928 0.006 . . . . . . . 36 F CD1 . 50552 2 299 . 2 . 2 31 31 PHE CE1 C 13 128.814 0.015 . . . . . . . 36 F CE1 . 50552 2 300 . 2 . 2 31 31 PHE N N 15 115.279 0.009 . . . . . . . 36 F N . 50552 2 301 . 2 . 2 32 32 SER H H 1 8.822 0.002 . . . . . . . 37 S HN . 50552 2 302 . 2 . 2 32 32 SER HA H 1 4.556 0.008 . . . . . . . 37 S HA . 50552 2 303 . 2 . 2 32 32 SER HB2 H 1 4.168 0.033 . . . . . . . 37 S HB2 . 50552 2 304 . 2 . 2 32 32 SER HB3 H 1 4.212 0.002 . . . . . . . 37 S HB3 . 50552 2 305 . 2 . 2 32 32 SER CA C 13 61.720 0.000 . . . . . . . 37 S CA . 50552 2 306 . 2 . 2 32 32 SER CB C 13 62.891 0.008 . . . . . . . 37 S CB . 50552 2 307 . 2 . 2 32 32 SER N N 15 117.578 0.001 . . . . . . . 37 S N . 50552 2 308 . 2 . 2 33 33 LYS H H 1 7.694 0.001 . . . . . . . 38 K HN . 50552 2 309 . 2 . 2 33 33 LYS HA H 1 4.046 0.002 . . . . . . . 38 K HA . 50552 2 310 . 2 . 2 33 33 LYS HB2 H 1 1.323 0.002 . . . . . . . 38 K HB2 . 50552 2 311 . 2 . 2 33 33 LYS HB3 H 1 1.545 0.001 . . . . . . . 38 K HB3 . 50552 2 312 . 2 . 2 33 33 LYS HG2 H 1 0.505 0.002 . . . . . . . 38 K HG2 . 50552 2 313 . 2 . 2 33 33 LYS HG3 H 1 0.900 0.000 . . . . . . . 38 K HG3 . 50552 2 314 . 2 . 2 33 33 LYS HD2 H 1 1.357 0.017 . . . . . . . 38 K QD . 50552 2 315 . 2 . 2 33 33 LYS HD3 H 1 1.357 0.017 . . . . . . . 38 K QD . 50552 2 316 . 2 . 2 33 33 LYS HE2 H 1 2.738 0.002 . . . . . . . 38 K QE . 50552 2 317 . 2 . 2 33 33 LYS HE3 H 1 2.738 0.002 . . . . . . . 38 K QE . 50552 2 318 . 2 . 2 33 33 LYS CA C 13 57.660 0.004 . . . . . . . 38 K CA . 50552 2 319 . 2 . 2 33 33 LYS CB C 13 31.418 0.011 . . . . . . . 38 K CB . 50552 2 320 . 2 . 2 33 33 LYS CG C 13 23.437 0.010 . . . . . . . 38 K CG . 50552 2 321 . 2 . 2 33 33 LYS CD C 13 28.827 0.025 . . . . . . . 38 K CD . 50552 2 322 . 2 . 2 33 33 LYS CE C 13 41.920 0.012 . . . . . . . 38 K CE . 50552 2 323 . 2 . 2 33 33 LYS N N 15 119.030 0.001 . . . . . . . 38 K N . 50552 2 324 . 2 . 2 34 34 TYR H H 1 7.675 0.010 . . . . . . . 39 Y HN . 50552 2 325 . 2 . 2 34 34 TYR HA H 1 4.267 0.010 . . . . . . . 39 Y HA . 50552 2 326 . 2 . 2 34 34 TYR HB2 H 1 2.886 0.010 . . . . . . . 39 Y HB2 . 50552 2 327 . 2 . 2 34 34 TYR HB3 H 1 3.258 0.003 . . . . . . . 39 Y HB3 . 50552 2 328 . 2 . 2 34 34 TYR HD1 H 1 7.416 0.001 . . . . . . . 39 Y QD . 50552 2 329 . 2 . 2 34 34 TYR HD2 H 1 7.416 0.001 . . . . . . . 39 Y QD . 50552 2 330 . 2 . 2 34 34 TYR HE1 H 1 6.662 0.003 . . . . . . . 39 Y QE . 50552 2 331 . 2 . 2 34 34 TYR HE2 H 1 6.662 0.003 . . . . . . . 39 Y QE . 50552 2 332 . 2 . 2 34 34 TYR CA C 13 60.236 0.016 . . . . . . . 39 Y CA . 50552 2 333 . 2 . 2 34 34 TYR CB C 13 38.481 0.030 . . . . . . . 39 Y CB . 50552 2 334 . 2 . 2 34 34 TYR CD1 C 13 132.878 0.008 . . . . . . . 39 Y CD1 . 50552 2 335 . 2 . 2 34 34 TYR CE1 C 13 118.471 0.037 . . . . . . . 39 Y CE1 . 50552 2 336 . 2 . 2 34 34 TYR N N 15 116.995 0.003 . . . . . . . 39 Y N . 50552 2 337 . 2 . 2 35 35 GLY H H 1 7.305 0.003 . . . . . . . 40 G HN . 50552 2 338 . 2 . 2 35 35 GLY HA2 H 1 3.816 0.003 . . . . . . . 40 G HA2 . 50552 2 339 . 2 . 2 35 35 GLY HA3 H 1 4.846 0.008 . . . . . . . 40 G HA3 . 50552 2 340 . 2 . 2 35 35 GLY CA C 13 44.496 0.010 . . . . . . . 40 G CA . 50552 2 341 . 2 . 2 35 35 GLY N N 15 103.809 0.000 . . . . . . . 40 G N . 50552 2 342 . 2 . 2 36 36 ALA H H 1 8.156 0.006 . . . . . . . 41 A HN . 50552 2 343 . 2 . 2 36 36 ALA HA H 1 4.312 0.004 . . . . . . . 41 A HA . 50552 2 344 . 2 . 2 36 36 ALA HB1 H 1 1.421 0.003 . . . . . . . 41 A HB# . 50552 2 345 . 2 . 2 36 36 ALA HB2 H 1 1.421 0.003 . . . . . . . 41 A HB# . 50552 2 346 . 2 . 2 36 36 ALA HB3 H 1 1.421 0.003 . . . . . . . 41 A HB# . 50552 2 347 . 2 . 2 36 36 ALA CA C 13 53.194 0.015 . . . . . . . 41 A CA . 50552 2 348 . 2 . 2 36 36 ALA CB C 13 19.173 0.000 . . . . . . . 41 A CB . 50552 2 349 . 2 . 2 36 36 ALA N N 15 119.737 0.000 . . . . . . . 41 A N . 50552 2 350 . 2 . 2 37 37 ILE H H 1 8.480 0.003 . . . . . . . 42 I HN . 50552 2 351 . 2 . 2 37 37 ILE HA H 1 3.888 0.005 . . . . . . . 42 I HA . 50552 2 352 . 2 . 2 37 37 ILE HB H 1 1.604 0.004 . . . . . . . 42 I HB . 50552 2 353 . 2 . 2 37 37 ILE HG12 H 1 1.747 0.009 . . . . . . . 42 I HG12 . 50552 2 354 . 2 . 2 37 37 ILE HG13 H 1 0.052 0.001 . . . . . . . 42 I HG13 . 50552 2 355 . 2 . 2 37 37 ILE HG21 H 1 0.512 0.004 . . . . . . . 42 I QG2 . 50552 2 356 . 2 . 2 37 37 ILE HG22 H 1 0.512 0.004 . . . . . . . 42 I QG2 . 50552 2 357 . 2 . 2 37 37 ILE HG23 H 1 0.512 0.004 . . . . . . . 42 I QG2 . 50552 2 358 . 2 . 2 37 37 ILE HD11 H 1 0.644 0.003 . . . . . . . 42 I QD1 . 50552 2 359 . 2 . 2 37 37 ILE HD12 H 1 0.644 0.003 . . . . . . . 42 I QD1 . 50552 2 360 . 2 . 2 37 37 ILE HD13 H 1 0.644 0.003 . . . . . . . 42 I QD1 . 50552 2 361 . 2 . 2 37 37 ILE CA C 13 61.265 0.008 . . . . . . . 42 I CA . 50552 2 362 . 2 . 2 37 37 ILE CB C 13 40.259 0.018 . . . . . . . 42 I CB . 50552 2 363 . 2 . 2 37 37 ILE CG1 C 13 28.264 0.028 . . . . . . . 42 I CG1 . 50552 2 364 . 2 . 2 37 37 ILE CG2 C 13 18.049 0.006 . . . . . . . 42 I CG2 . 50552 2 365 . 2 . 2 37 37 ILE CD1 C 13 14.161 0.034 . . . . . . . 42 I CD1 . 50552 2 366 . 2 . 2 37 37 ILE N N 15 123.876 0.009 . . . . . . . 42 I N . 50552 2 367 . 2 . 2 38 38 ARG H H 1 9.252 0.009 . . . . . . . 43 R HN . 50552 2 368 . 2 . 2 38 38 ARG HA H 1 4.365 0.006 . . . . . . . 43 R HA . 50552 2 369 . 2 . 2 38 38 ARG HB2 H 1 1.524 0.000 . . . . . . . 43 R QB . 50552 2 370 . 2 . 2 38 38 ARG HB3 H 1 1.524 0.000 . . . . . . . 43 R QB . 50552 2 371 . 2 . 2 38 38 ARG HG2 H 1 1.520 0.004 . . . . . . . 43 R QG . 50552 2 372 . 2 . 2 38 38 ARG HG3 H 1 1.520 0.004 . . . . . . . 43 R QG . 50552 2 373 . 2 . 2 38 38 ARG HD2 H 1 3.187 0.000 . . . . . . . 43 R QD . 50552 2 374 . 2 . 2 38 38 ARG HD3 H 1 3.187 0.000 . . . . . . . 43 R QD . 50552 2 375 . 2 . 2 38 38 ARG CA C 13 56.975 0.003 . . . . . . . 43 R CA . 50552 2 376 . 2 . 2 38 38 ARG CB C 13 32.193 0.002 . . . . . . . 43 R CB . 50552 2 377 . 2 . 2 38 38 ARG CG C 13 27.129 0.003 . . . . . . . 43 R CG . 50552 2 378 . 2 . 2 38 38 ARG CD C 13 43.428 0.000 . . . . . . . 43 R CD . 50552 2 379 . 2 . 2 38 38 ARG N N 15 127.968 0.001 . . . . . . . 43 R N . 50552 2 380 . 2 . 2 39 39 ASP H H 1 7.584 0.057 . . . . . . . 44 D HN . 50552 2 381 . 2 . 2 39 39 ASP HA H 1 4.734 0.084 . . . . . . . 44 D HA . 50552 2 382 . 2 . 2 39 39 ASP HB2 H 1 2.337 0.014 . . . . . . . 44 D HB2 . 50552 2 383 . 2 . 2 39 39 ASP HB3 H 1 2.650 0.010 . . . . . . . 44 D HB3 . 50552 2 384 . 2 . 2 39 39 ASP CB C 13 43.200 0.010 . . . . . . . 44 D CB . 50552 2 385 . 2 . 2 39 39 ASP N N 15 116.244 0.005 . . . . . . . 44 D N . 50552 2 386 . 2 . 2 40 40 ILE H H 1 7.906 0.014 . . . . . . . 45 I HN . 50552 2 387 . 2 . 2 40 40 ILE HA H 1 4.410 0.010 . . . . . . . 45 I HA . 50552 2 388 . 2 . 2 40 40 ILE HB H 1 1.629 0.009 . . . . . . . 45 I HB . 50552 2 389 . 2 . 2 40 40 ILE HG12 H 1 1.288 0.000 . . . . . . . 45 I QG1 . 50552 2 390 . 2 . 2 40 40 ILE HG13 H 1 1.288 0.000 . . . . . . . 45 I QG1 . 50552 2 391 . 2 . 2 40 40 ILE HG21 H 1 0.706 0.002 . . . . . . . 45 I QG2 . 50552 2 392 . 2 . 2 40 40 ILE HG22 H 1 0.706 0.002 . . . . . . . 45 I QG2 . 50552 2 393 . 2 . 2 40 40 ILE HG23 H 1 0.706 0.002 . . . . . . . 45 I QG2 . 50552 2 394 . 2 . 2 40 40 ILE HD11 H 1 0.801 0.044 . . . . . . . 45 I QD1 . 50552 2 395 . 2 . 2 40 40 ILE HD12 H 1 0.801 0.044 . . . . . . . 45 I QD1 . 50552 2 396 . 2 . 2 40 40 ILE HD13 H 1 0.801 0.044 . . . . . . . 45 I QD1 . 50552 2 397 . 2 . 2 40 40 ILE CA C 13 61.566 0.000 . . . . . . . 45 I CA . 50552 2 398 . 2 . 2 40 40 ILE CB C 13 41.146 0.004 . . . . . . . 45 I CB . 50552 2 399 . 2 . 2 40 40 ILE CG1 C 13 23.192 0.013 . . . . . . . 45 I CG1 . 50552 2 400 . 2 . 2 40 40 ILE CG2 C 13 17.587 0.003 . . . . . . . 45 I CG2 . 50552 2 401 . 2 . 2 40 40 ILE CD1 C 13 14.266 0.009 . . . . . . . 45 I CD1 . 50552 2 402 . 2 . 2 40 40 ILE N N 15 122.400 0.005 . . . . . . . 45 I N . 50552 2 403 . 2 . 2 41 41 ASP H H 1 8.949 0.003 . . . . . . . 46 D HN . 50552 2 404 . 2 . 2 41 41 ASP HA H 1 4.922 0.004 . . . . . . . 46 D HA . 50552 2 405 . 2 . 2 41 41 ASP HB2 H 1 2.633 0.009 . . . . . . . 46 D HB2 . 50552 2 406 . 2 . 2 41 41 ASP HB3 H 1 3.053 0.024 . . . . . . . 46 D HB3 . 50552 2 407 . 2 . 2 41 41 ASP CA C 13 52.373 0.082 . . . . . . . 46 D CA . 50552 2 408 . 2 . 2 41 41 ASP CB C 13 42.543 0.008 . . . . . . . 46 D CB . 50552 2 409 . 2 . 2 41 41 ASP N N 15 128.958 0.002 . . . . . . . 46 D N . 50552 2 410 . 2 . 2 42 42 LEU H H 1 8.263 0.010 . . . . . . . 47 L HN . 50552 2 411 . 2 . 2 42 42 LEU HA H 1 4.337 0.006 . . . . . . . 47 L HA . 50552 2 412 . 2 . 2 42 42 LEU HB2 H 1 1.849 0.004 . . . . . . . 47 L QB . 50552 2 413 . 2 . 2 42 42 LEU HB3 H 1 1.849 0.004 . . . . . . . 47 L QB . 50552 2 414 . 2 . 2 42 42 LEU HG H 1 0.722 0.008 . . . . . . . 47 L HG . 50552 2 415 . 2 . 2 42 42 LEU HD11 H 1 0.573 0.012 . . . . . . . 47 L QD1 . 50552 2 416 . 2 . 2 42 42 LEU HD12 H 1 0.573 0.012 . . . . . . . 47 L QD1 . 50552 2 417 . 2 . 2 42 42 LEU HD13 H 1 0.573 0.012 . . . . . . . 47 L QD1 . 50552 2 418 . 2 . 2 42 42 LEU HD21 H 1 0.733 0.000 . . . . . . . 47 L QD2 . 50552 2 419 . 2 . 2 42 42 LEU HD22 H 1 0.733 0.000 . . . . . . . 47 L QD2 . 50552 2 420 . 2 . 2 42 42 LEU HD23 H 1 0.733 0.000 . . . . . . . 47 L QD2 . 50552 2 421 . 2 . 2 42 42 LEU CA C 13 54.756 0.028 . . . . . . . 47 L CA . 50552 2 422 . 2 . 2 42 42 LEU CB C 13 43.982 0.030 . . . . . . . 47 L CB . 50552 2 423 . 2 . 2 42 42 LEU CD1 C 13 23.529 0.004 . . . . . . . 47 L CD1 . 50552 2 424 . 2 . 2 42 42 LEU CD2 C 13 26.423 0.003 . . . . . . . 47 L CD2 . 50552 2 425 . 2 . 2 42 42 LEU N N 15 126.169 0.010 . . . . . . . 47 L N . 50552 2 426 . 2 . 2 43 43 LYS H H 1 8.994 0.009 . . . . . . . 48 K HN . 50552 2 427 . 2 . 2 43 43 LYS HA H 1 4.433 0.004 . . . . . . . 48 K HA . 50552 2 428 . 2 . 2 43 43 LYS HB2 H 1 0.546 0.014 . . . . . . . 48 K HB2 . 50552 2 429 . 2 . 2 43 43 LYS HB3 H 1 1.074 0.005 . . . . . . . 48 K HB3 . 50552 2 430 . 2 . 2 43 43 LYS HG2 H 1 1.068 0.000 . . . . . . . 48 K HG2 . 50552 2 431 . 2 . 2 43 43 LYS HG3 H 1 1.205 0.028 . . . . . . . 48 K HG3 . 50552 2 432 . 2 . 2 43 43 LYS HD2 H 1 1.515 0.028 . . . . . . . 48 K QD . 50552 2 433 . 2 . 2 43 43 LYS HD3 H 1 1.515 0.028 . . . . . . . 48 K QD . 50552 2 434 . 2 . 2 43 43 LYS HE2 H 1 3.033 0.000 . . . . . . . 48 K HE2 . 50552 2 435 . 2 . 2 43 43 LYS HE3 H 1 3.142 0.000 . . . . . . . 48 K HE3 . 50552 2 436 . 2 . 2 43 43 LYS CA C 13 54.188 0.033 . . . . . . . 48 K CA . 50552 2 437 . 2 . 2 43 43 LYS CB C 13 31.671 0.004 . . . . . . . 48 K CB . 50552 2 438 . 2 . 2 43 43 LYS CG C 13 24.599 0.007 . . . . . . . 48 K CG . 50552 2 439 . 2 . 2 43 43 LYS CD C 13 28.589 0.000 . . . . . . . 48 K CD . 50552 2 440 . 2 . 2 43 43 LYS CE C 13 42.086 0.000 . . . . . . . 48 K CE . 50552 2 441 . 2 . 2 43 43 LYS N N 15 129.139 0.007 . . . . . . . 48 K N . 50552 2 442 . 2 . 2 44 44 ASN H H 1 8.007 0.011 . . . . . . . 49 N HN . 50552 2 443 . 2 . 2 44 44 ASN HA H 1 4.880 0.046 . . . . . . . 49 N HA . 50552 2 444 . 2 . 2 44 44 ASN HB2 H 1 2.565 0.002 . . . . . . . 49 N HB2 . 50552 2 445 . 2 . 2 44 44 ASN HB3 H 1 2.827 0.007 . . . . . . . 49 N HB3 . 50552 2 446 . 2 . 2 44 44 ASN HD21 H 1 6.852 0.000 . . . . . . . 49 N HD21 . 50552 2 447 . 2 . 2 44 44 ASN HD22 H 1 7.699 0.000 . . . . . . . 49 N HD22 . 50552 2 448 . 2 . 2 44 44 ASN CA C 13 52.687 0.000 . . . . . . . 49 N CA . 50552 2 449 . 2 . 2 44 44 ASN CB C 13 39.282 0.008 . . . . . . . 49 N CB . 50552 2 450 . 2 . 2 44 44 ASN N N 15 119.296 0.008 . . . . . . . 49 N N . 50552 2 451 . 2 . 2 44 44 ASN ND2 N 15 111.166 0.012 . . . . . . . 49 N ND2 . 50552 2 452 . 2 . 2 50 50 PRO HA H 1 4.804 0.005 . . . . . . . 55 P HA . 50552 2 453 . 2 . 2 50 50 PRO HB2 H 1 2.208 0.003 . . . . . . . 55 P QB . 50552 2 454 . 2 . 2 50 50 PRO HB3 H 1 2.208 0.003 . . . . . . . 55 P QB . 50552 2 455 . 2 . 2 50 50 PRO HG2 H 1 1.981 0.001 . . . . . . . 55 P QG . 50552 2 456 . 2 . 2 50 50 PRO HG3 H 1 1.981 0.001 . . . . . . . 55 P QG . 50552 2 457 . 2 . 2 50 50 PRO HD2 H 1 3.816 0.083 . . . . . . . 55 P HD2 . 50552 2 458 . 2 . 2 50 50 PRO HD3 H 1 3.845 0.084 . . . . . . . 55 P HD3 . 50552 2 459 . 2 . 2 50 50 PRO CB C 13 31.778 0.035 . . . . . . . 55 P CB . 50552 2 460 . 2 . 2 50 50 PRO CG C 13 27.517 0.005 . . . . . . . 55 P CG . 50552 2 461 . 2 . 2 50 50 PRO CD C 13 50.782 0.010 . . . . . . . 55 P CD . 50552 2 462 . 2 . 2 51 51 PHE H H 1 7.633 0.011 . . . . . . . 56 F HN . 50552 2 463 . 2 . 2 51 51 PHE HA H 1 5.178 0.013 . . . . . . . 56 F HA . 50552 2 464 . 2 . 2 51 51 PHE HB2 H 1 2.739 0.015 . . . . . . . 56 F HB2 . 50552 2 465 . 2 . 2 51 51 PHE HB3 H 1 3.195 0.015 . . . . . . . 56 F HB3 . 50552 2 466 . 2 . 2 51 51 PHE HD1 H 1 6.921 0.024 . . . . . . . 56 F QD . 50552 2 467 . 2 . 2 51 51 PHE HD2 H 1 6.921 0.024 . . . . . . . 56 F QD . 50552 2 468 . 2 . 2 51 51 PHE HE1 H 1 7.326 0.019 . . . . . . . 56 F QE . 50552 2 469 . 2 . 2 51 51 PHE HE2 H 1 7.326 0.019 . . . . . . . 56 F QE . 50552 2 470 . 2 . 2 51 51 PHE HZ H 1 7.294 0.015 . . . . . . . 56 F HZ . 50552 2 471 . 2 . 2 51 51 PHE CA C 13 54.986 0.018 . . . . . . . 56 F CA . 50552 2 472 . 2 . 2 51 51 PHE CB C 13 41.622 0.043 . . . . . . . 56 F CB . 50552 2 473 . 2 . 2 51 51 PHE CD1 C 13 132.991 0.024 . . . . . . . 56 F CD1 . 50552 2 474 . 2 . 2 51 51 PHE CE1 C 13 131.062 0.000 . . . . . . . 56 F CE1 . 50552 2 475 . 2 . 2 51 51 PHE CZ C 13 129.643 0.000 . . . . . . . 56 F CZ . 50552 2 476 . 2 . 2 51 51 PHE N N 15 114.161 0.011 . . . . . . . 56 F N . 50552 2 477 . 2 . 2 52 52 ALA H H 1 9.237 0.010 . . . . . . . 57 A HN . 50552 2 478 . 2 . 2 52 52 ALA HA H 1 5.255 0.002 . . . . . . . 57 A HA . 50552 2 479 . 2 . 2 52 52 ALA HB1 H 1 0.893 0.000 . . . . . . . 57 A HB# . 50552 2 480 . 2 . 2 52 52 ALA HB2 H 1 0.893 0.000 . . . . . . . 57 A HB# . 50552 2 481 . 2 . 2 52 52 ALA HB3 H 1 0.893 0.000 . . . . . . . 57 A HB# . 50552 2 482 . 2 . 2 52 52 ALA CA C 13 49.519 0.000 . . . . . . . 57 A CA . 50552 2 483 . 2 . 2 52 52 ALA CB C 13 23.831 0.011 . . . . . . . 57 A CB . 50552 2 484 . 2 . 2 52 52 ALA N N 15 120.222 0.000 . . . . . . . 57 A N . 50552 2 485 . 2 . 2 53 53 PHE H H 1 8.281 0.017 . . . . . . . 58 F HN . 50552 2 486 . 2 . 2 53 53 PHE HA H 1 5.746 0.033 . . . . . . . 58 F HA . 50552 2 487 . 2 . 2 53 53 PHE HB2 H 1 2.828 0.001 . . . . . . . 58 F HB2 . 50552 2 488 . 2 . 2 53 53 PHE HB3 H 1 2.899 0.000 . . . . . . . 58 F HB3 . 50552 2 489 . 2 . 2 53 53 PHE HD1 H 1 7.191 0.068 . . . . . . . 58 F QD . 50552 2 490 . 2 . 2 53 53 PHE HD2 H 1 7.191 0.068 . . . . . . . 58 F QD . 50552 2 491 . 2 . 2 53 53 PHE HZ H 1 7.015 0.000 . . . . . . . 58 F HZ . 50552 2 492 . 2 . 2 53 53 PHE CA C 13 56.239 0.000 . . . . . . . 58 F CA . 50552 2 493 . 2 . 2 53 53 PHE CB C 13 41.747 0.040 . . . . . . . 58 F CB . 50552 2 494 . 2 . 2 53 53 PHE CD1 C 13 132.106 0.026 . . . . . . . 58 F CD1 . 50552 2 495 . 2 . 2 53 53 PHE N N 15 115.661 0.015 . . . . . . . 58 F N . 50552 2 496 . 2 . 2 54 54 VAL H H 1 8.731 0.001 . . . . . . . 59 V HN . 50552 2 497 . 2 . 2 54 54 VAL HA H 1 4.330 0.003 . . . . . . . 59 V HA . 50552 2 498 . 2 . 2 54 54 VAL HB H 1 1.417 0.004 . . . . . . . 59 V HB . 50552 2 499 . 2 . 2 54 54 VAL HG11 H 1 0.135 0.002 . . . . . . . 59 V QG1 . 50552 2 500 . 2 . 2 54 54 VAL HG12 H 1 0.135 0.002 . . . . . . . 59 V QG1 . 50552 2 501 . 2 . 2 54 54 VAL HG13 H 1 0.135 0.002 . . . . . . . 59 V QG1 . 50552 2 502 . 2 . 2 54 54 VAL HG21 H 1 0.333 0.003 . . . . . . . 59 V QG2 . 50552 2 503 . 2 . 2 54 54 VAL HG22 H 1 0.333 0.003 . . . . . . . 59 V QG2 . 50552 2 504 . 2 . 2 54 54 VAL HG23 H 1 0.333 0.003 . . . . . . . 59 V QG2 . 50552 2 505 . 2 . 2 54 54 VAL CA C 13 61.077 0.010 . . . . . . . 59 V CA . 50552 2 506 . 2 . 2 54 54 VAL CB C 13 33.672 0.021 . . . . . . . 59 V CB . 50552 2 507 . 2 . 2 54 54 VAL CG1 C 13 21.476 0.002 . . . . . . . 59 V CG1 . 50552 2 508 . 2 . 2 54 54 VAL CG2 C 13 21.250 0.009 . . . . . . . 59 V CG2 . 50552 2 509 . 2 . 2 54 54 VAL N N 15 124.759 0.020 . . . . . . . 59 V N . 50552 2 510 . 2 . 2 55 55 GLU H H 1 8.856 0.004 . . . . . . . 60 E HN . 50552 2 511 . 2 . 2 55 55 GLU HA H 1 5.151 0.001 . . . . . . . 60 E HA . 50552 2 512 . 2 . 2 55 55 GLU HB2 H 1 1.869 0.007 . . . . . . . 60 E HB2 . 50552 2 513 . 2 . 2 55 55 GLU HB3 H 1 1.970 0.002 . . . . . . . 60 E HB3 . 50552 2 514 . 2 . 2 55 55 GLU HG2 H 1 2.132 0.013 . . . . . . . 60 E HG2 . 50552 2 515 . 2 . 2 55 55 GLU HG3 H 1 2.198 0.000 . . . . . . . 60 E HG3 . 50552 2 516 . 2 . 2 55 55 GLU CA C 13 54.555 0.000 . . . . . . . 60 E CA . 50552 2 517 . 2 . 2 55 55 GLU CB C 13 32.779 0.054 . . . . . . . 60 E CB . 50552 2 518 . 2 . 2 55 55 GLU CG C 13 36.925 0.007 . . . . . . . 60 E CG . 50552 2 519 . 2 . 2 55 55 GLU N N 15 127.449 0.162 . . . . . . . 60 E N . 50552 2 520 . 2 . 2 56 56 PHE H H 1 8.851 0.001 . . . . . . . 61 F HN . 50552 2 521 . 2 . 2 56 56 PHE HA H 1 4.893 0.016 . . . . . . . 61 F HA . 50552 2 522 . 2 . 2 56 56 PHE HB2 H 1 2.806 0.008 . . . . . . . 61 F HB2 . 50552 2 523 . 2 . 2 56 56 PHE HB3 H 1 3.925 0.016 . . . . . . . 61 F HB3 . 50552 2 524 . 2 . 2 56 56 PHE HD1 H 1 7.228 0.005 . . . . . . . 61 F QD . 50552 2 525 . 2 . 2 56 56 PHE HD2 H 1 7.228 0.005 . . . . . . . 61 F QD . 50552 2 526 . 2 . 2 56 56 PHE HE1 H 1 7.113 0.006 . . . . . . . 61 F QE . 50552 2 527 . 2 . 2 56 56 PHE HE2 H 1 7.113 0.006 . . . . . . . 61 F QE . 50552 2 528 . 2 . 2 56 56 PHE CA C 13 58.784 0.000 . . . . . . . 61 F CA . 50552 2 529 . 2 . 2 56 56 PHE CB C 13 40.978 0.014 . . . . . . . 61 F CB . 50552 2 530 . 2 . 2 56 56 PHE CD1 C 13 131.800 0.015 . . . . . . . 61 F CD1 . 50552 2 531 . 2 . 2 56 56 PHE CE1 C 13 130.915 0.000 . . . . . . . 61 F CE1 . 50552 2 532 . 2 . 2 56 56 PHE N N 15 127.237 0.013 . . . . . . . 61 F N . 50552 2 533 . 2 . 2 57 57 GLU H H 1 8.286 0.000 . . . . . . . 62 E HN . 50552 2 534 . 2 . 2 57 57 GLU HA H 1 4.276 0.010 . . . . . . . 62 E HA . 50552 2 535 . 2 . 2 57 57 GLU HB2 H 1 2.095 0.008 . . . . . . . 62 E HB2 . 50552 2 536 . 2 . 2 57 57 GLU HB3 H 1 2.241 0.010 . . . . . . . 62 E HB3 . 50552 2 537 . 2 . 2 57 57 GLU HG2 H 1 2.144 0.000 . . . . . . . 62 E HG2 . 50552 2 538 . 2 . 2 57 57 GLU HG3 H 1 2.265 0.000 . . . . . . . 62 E HG3 . 50552 2 539 . 2 . 2 57 57 GLU CA C 13 58.569 0.000 . . . . . . . 62 E CA . 50552 2 540 . 2 . 2 57 57 GLU CB C 13 30.466 0.018 . . . . . . . 62 E CB . 50552 2 541 . 2 . 2 57 57 GLU CG C 13 36.738 0.020 . . . . . . . 62 E CG . 50552 2 542 . 2 . 2 57 57 GLU N N 15 117.368 0.002 . . . . . . . 62 E N . 50552 2 543 . 2 . 2 58 58 ASP H H 1 8.650 0.005 . . . . . . . 63 D HN . 50552 2 544 . 2 . 2 58 58 ASP HA H 1 5.318 0.002 . . . . . . . 63 D HA . 50552 2 545 . 2 . 2 58 58 ASP HB2 H 1 2.550 0.003 . . . . . . . 63 D HB2 . 50552 2 546 . 2 . 2 58 58 ASP HB3 H 1 3.035 0.002 . . . . . . . 63 D HB3 . 50552 2 547 . 2 . 2 58 58 ASP CA C 13 50.483 0.000 . . . . . . . 63 D CA . 50552 2 548 . 2 . 2 58 58 ASP CB C 13 45.454 0.006 . . . . . . . 63 D CB . 50552 2 549 . 2 . 2 58 58 ASP N N 15 120.149 0.021 . . . . . . . 63 D N . 50552 2 550 . 2 . 2 59 59 PRO HA H 1 4.406 0.000 . . . . . . . 64 P HA . 50552 2 551 . 2 . 2 59 59 PRO HB2 H 1 2.040 0.000 . . . . . . . 64 P HB2 . 50552 2 552 . 2 . 2 59 59 PRO HB3 H 1 2.316 0.000 . . . . . . . 64 P HB3 . 50552 2 553 . 2 . 2 59 59 PRO HG2 H 1 2.054 0.001 . . . . . . . 64 P HG2 . 50552 2 554 . 2 . 2 59 59 PRO HG3 H 1 2.092 0.000 . . . . . . . 64 P HG3 . 50552 2 555 . 2 . 2 59 59 PRO HD2 H 1 3.727 0.001 . . . . . . . 64 P HD2 . 50552 2 556 . 2 . 2 59 59 PRO HD3 H 1 4.040 0.004 . . . . . . . 64 P HD3 . 50552 2 557 . 2 . 2 59 59 PRO CA C 13 65.181 0.000 . . . . . . . 64 P CA . 50552 2 558 . 2 . 2 59 59 PRO CB C 13 32.385 0.095 . . . . . . . 64 P CB . 50552 2 559 . 2 . 2 59 59 PRO CG C 13 27.363 0.053 . . . . . . . 64 P CG . 50552 2 560 . 2 . 2 59 59 PRO CD C 13 51.806 0.004 . . . . . . . 64 P CD . 50552 2 561 . 2 . 2 60 60 ARG H H 1 8.920 0.007 . . . . . . . 65 R HN . 50552 2 562 . 2 . 2 60 60 ARG HA H 1 4.171 0.005 . . . . . . . 65 R HA . 50552 2 563 . 2 . 2 60 60 ARG HB2 H 1 1.901 0.000 . . . . . . . 65 R HB2 . 50552 2 564 . 2 . 2 60 60 ARG HB3 H 1 1.928 0.000 . . . . . . . 65 R HB3 . 50552 2 565 . 2 . 2 60 60 ARG HG2 H 1 1.776 0.000 . . . . . . . 65 R HG2 . 50552 2 566 . 2 . 2 60 60 ARG HG3 H 1 1.817 0.000 . . . . . . . 65 R HG3 . 50552 2 567 . 2 . 2 60 60 ARG HD2 H 1 3.287 0.000 . . . . . . . 65 R QD . 50552 2 568 . 2 . 2 60 60 ARG HD3 H 1 3.287 0.000 . . . . . . . 65 R QD . 50552 2 569 . 2 . 2 60 60 ARG CA C 13 58.802 0.000 . . . . . . . 65 R CA . 50552 2 570 . 2 . 2 60 60 ARG CB C 13 29.624 0.001 . . . . . . . 65 R CB . 50552 2 571 . 2 . 2 60 60 ARG CG C 13 27.084 0.002 . . . . . . . 65 R CG . 50552 2 572 . 2 . 2 60 60 ARG N N 15 120.350 0.001 . . . . . . . 65 R N . 50552 2 573 . 2 . 2 61 61 ASP H H 1 7.233 0.006 . . . . . . . 66 D HN . 50552 2 574 . 2 . 2 61 61 ASP HA H 1 4.266 0.083 . . . . . . . 66 D HA . 50552 2 575 . 2 . 2 61 61 ASP HB2 H 1 2.461 0.004 . . . . . . . 66 D HB2 . 50552 2 576 . 2 . 2 61 61 ASP HB3 H 1 2.875 0.002 . . . . . . . 66 D HB3 . 50552 2 577 . 2 . 2 61 61 ASP CA C 13 56.954 0.000 . . . . . . . 66 D CA . 50552 2 578 . 2 . 2 61 61 ASP CB C 13 40.153 0.011 . . . . . . . 66 D CB . 50552 2 579 . 2 . 2 61 61 ASP N N 15 121.329 0.006 . . . . . . . 66 D N . 50552 2 580 . 2 . 2 62 62 ALA H H 1 6.753 0.007 . . . . . . . 67 A HN . 50552 2 581 . 2 . 2 62 62 ALA HA H 1 3.247 0.012 . . . . . . . 67 A HA . 50552 2 582 . 2 . 2 62 62 ALA HB1 H 1 1.545 0.002 . . . . . . . 67 A HB# . 50552 2 583 . 2 . 2 62 62 ALA HB2 H 1 1.545 0.002 . . . . . . . 67 A HB# . 50552 2 584 . 2 . 2 62 62 ALA HB3 H 1 1.545 0.002 . . . . . . . 67 A HB# . 50552 2 585 . 2 . 2 62 62 ALA CA C 13 54.840 0.000 . . . . . . . 67 A CA . 50552 2 586 . 2 . 2 62 62 ALA CB C 13 18.268 0.003 . . . . . . . 67 A CB . 50552 2 587 . 2 . 2 62 62 ALA N N 15 119.626 0.002 . . . . . . . 67 A N . 50552 2 588 . 2 . 2 63 63 GLU H H 1 7.705 0.003 . . . . . . . 68 E HN . 50552 2 589 . 2 . 2 63 63 GLU HA H 1 4.054 0.004 . . . . . . . 68 E HA . 50552 2 590 . 2 . 2 63 63 GLU HB2 H 1 2.271 0.050 . . . . . . . 68 E HB2 . 50552 2 591 . 2 . 2 63 63 GLU HB3 H 1 2.347 0.006 . . . . . . . 68 E HB3 . 50552 2 592 . 2 . 2 63 63 GLU HG2 H 1 2.479 0.004 . . . . . . . 68 E HG2 . 50552 2 593 . 2 . 2 63 63 GLU HG3 H 1 2.615 0.005 . . . . . . . 68 E HG3 . 50552 2 594 . 2 . 2 63 63 GLU CA C 13 59.958 0.012 . . . . . . . 68 E CA . 50552 2 595 . 2 . 2 63 63 GLU CB C 13 29.647 0.012 . . . . . . . 68 E CB . 50552 2 596 . 2 . 2 63 63 GLU CG C 13 36.699 0.027 . . . . . . . 68 E CG . 50552 2 597 . 2 . 2 63 63 GLU N N 15 116.244 0.002 . . . . . . . 68 E N . 50552 2 598 . 2 . 2 64 64 ASP H H 1 7.936 0.010 . . . . . . . 69 D HN . 50552 2 599 . 2 . 2 64 64 ASP HA H 1 4.412 0.017 . . . . . . . 69 D HA . 50552 2 600 . 2 . 2 64 64 ASP HB2 H 1 2.724 0.080 . . . . . . . 69 D HB2 . 50552 2 601 . 2 . 2 64 64 ASP HB3 H 1 2.998 0.001 . . . . . . . 69 D HB3 . 50552 2 602 . 2 . 2 64 64 ASP CA C 13 57.134 0.005 . . . . . . . 69 D CA . 50552 2 603 . 2 . 2 64 64 ASP CB C 13 40.321 0.084 . . . . . . . 69 D CB . 50552 2 604 . 2 . 2 64 64 ASP N N 15 120.671 0.002 . . . . . . . 69 D N . 50552 2 605 . 2 . 2 65 65 ALA H H 1 7.810 0.007 . . . . . . . 70 A HN . 50552 2 606 . 2 . 2 65 65 ALA HA H 1 2.422 0.012 . . . . . . . 70 A HA . 50552 2 607 . 2 . 2 65 65 ALA HB1 H 1 1.177 0.004 . . . . . . . 70 A HB# . 50552 2 608 . 2 . 2 65 65 ALA HB2 H 1 1.177 0.004 . . . . . . . 70 A HB# . 50552 2 609 . 2 . 2 65 65 ALA HB3 H 1 1.177 0.004 . . . . . . . 70 A HB# . 50552 2 610 . 2 . 2 65 65 ALA CA C 13 54.441 0.000 . . . . . . . 70 A CA . 50552 2 611 . 2 . 2 65 65 ALA CB C 13 19.827 0.000 . . . . . . . 70 A CB . 50552 2 612 . 2 . 2 65 65 ALA N N 15 124.376 0.002 . . . . . . . 70 A N . 50552 2 613 . 2 . 2 66 66 VAL H H 1 7.637 0.008 . . . . . . . 71 V HN . 50552 2 614 . 2 . 2 66 66 VAL HA H 1 3.427 0.003 . . . . . . . 71 V HA . 50552 2 615 . 2 . 2 66 66 VAL HB H 1 1.952 0.014 . . . . . . . 71 V HB . 50552 2 616 . 2 . 2 66 66 VAL HG11 H 1 0.861 0.009 . . . . . . . 71 V QG1 . 50552 2 617 . 2 . 2 66 66 VAL HG12 H 1 0.861 0.009 . . . . . . . 71 V QG1 . 50552 2 618 . 2 . 2 66 66 VAL HG13 H 1 0.861 0.009 . . . . . . . 71 V QG1 . 50552 2 619 . 2 . 2 66 66 VAL HG21 H 1 0.372 0.009 . . . . . . . 71 V QG2 . 50552 2 620 . 2 . 2 66 66 VAL HG22 H 1 0.372 0.009 . . . . . . . 71 V QG2 . 50552 2 621 . 2 . 2 66 66 VAL HG23 H 1 0.372 0.009 . . . . . . . 71 V QG2 . 50552 2 622 . 2 . 2 66 66 VAL CA C 13 66.537 0.004 . . . . . . . 71 V CA . 50552 2 623 . 2 . 2 66 66 VAL CB C 13 31.581 0.000 . . . . . . . 71 V CB . 50552 2 624 . 2 . 2 66 66 VAL CG1 C 13 21.388 0.015 . . . . . . . 71 V CG1 . 50552 2 625 . 2 . 2 66 66 VAL CG2 C 13 23.007 0.002 . . . . . . . 71 V CG2 . 50552 2 626 . 2 . 2 66 66 VAL N N 15 118.462 0.003 . . . . . . . 71 V N . 50552 2 627 . 2 . 2 67 67 SER H H 1 7.666 0.001 . . . . . . . 72 S HN . 50552 2 628 . 2 . 2 67 67 SER HA H 1 4.299 0.003 . . . . . . . 72 S HA . 50552 2 629 . 2 . 2 67 67 SER HB2 H 1 4.009 0.000 . . . . . . . 72 S HB2 . 50552 2 630 . 2 . 2 67 67 SER HB3 H 1 4.027 0.000 . . . . . . . 72 S HB3 . 50552 2 631 . 2 . 2 67 67 SER CA C 13 60.907 0.000 . . . . . . . 72 S CA . 50552 2 632 . 2 . 2 67 67 SER CB C 13 63.252 0.015 . . . . . . . 72 S CB . 50552 2 633 . 2 . 2 67 67 SER N N 15 112.093 0.003 . . . . . . . 72 S N . 50552 2 634 . 2 . 2 68 68 GLY H H 1 8.323 0.000 . . . . . . . 73 G HN . 50552 2 635 . 2 . 2 68 68 GLY HA2 H 1 3.842 0.027 . . . . . . . 73 G HA2 . 50552 2 636 . 2 . 2 68 68 GLY HA3 H 1 4.209 0.005 . . . . . . . 73 G HA3 . 50552 2 637 . 2 . 2 68 68 GLY CA C 13 45.678 0.004 . . . . . . . 73 G CA . 50552 2 638 . 2 . 2 68 68 GLY N N 15 106.380 0.001 . . . . . . . 73 G N . 50552 2 639 . 2 . 2 69 69 ARG H H 1 8.015 0.005 . . . . . . . 74 R HN . 50552 2 640 . 2 . 2 69 69 ARG HB2 H 1 1.682 0.008 . . . . . . . 74 R HB2 . 50552 2 641 . 2 . 2 69 69 ARG HB3 H 1 2.058 0.033 . . . . . . . 74 R HB3 . 50552 2 642 . 2 . 2 69 69 ARG HG2 H 1 0.927 0.010 . . . . . . . 74 R QG . 50552 2 643 . 2 . 2 69 69 ARG HG3 H 1 0.927 0.010 . . . . . . . 74 R QG . 50552 2 644 . 2 . 2 69 69 ARG HD2 H 1 2.812 0.040 . . . . . . . 74 R QD . 50552 2 645 . 2 . 2 69 69 ARG HD3 H 1 2.812 0.040 . . . . . . . 74 R QD . 50552 2 646 . 2 . 2 69 69 ARG CB C 13 32.593 0.021 . . . . . . . 74 R CB . 50552 2 647 . 2 . 2 69 69 ARG CG C 13 26.654 0.013 . . . . . . . 74 R CG . 50552 2 648 . 2 . 2 69 69 ARG CD C 13 43.447 0.006 . . . . . . . 74 R CD . 50552 2 649 . 2 . 2 69 69 ARG N N 15 116.194 0.003 . . . . . . . 74 R N . 50552 2 650 . 2 . 2 70 70 ASP H H 1 7.819 0.012 . . . . . . . 75 D HN . 50552 2 651 . 2 . 2 70 70 ASP HA H 1 4.588 0.004 . . . . . . . 75 D HA . 50552 2 652 . 2 . 2 70 70 ASP HB2 H 1 2.740 0.002 . . . . . . . 75 D HB2 . 50552 2 653 . 2 . 2 70 70 ASP HB3 H 1 3.420 0.010 . . . . . . . 75 D HB3 . 50552 2 654 . 2 . 2 70 70 ASP CB C 13 41.176 0.012 . . . . . . . 75 D CB . 50552 2 655 . 2 . 2 70 70 ASP N N 15 120.240 0.004 . . . . . . . 75 D N . 50552 2 656 . 2 . 2 71 71 GLY H H 1 9.018 0.006 . . . . . . . 76 G HN . 50552 2 657 . 2 . 2 71 71 GLY HA2 H 1 3.684 0.003 . . . . . . . 76 G HA2 . 50552 2 658 . 2 . 2 71 71 GLY HA3 H 1 4.311 0.003 . . . . . . . 76 G HA3 . 50552 2 659 . 2 . 2 71 71 GLY CA C 13 45.953 0.006 . . . . . . . 76 G CA . 50552 2 660 . 2 . 2 71 71 GLY N N 15 117.537 0.001 . . . . . . . 76 G N . 50552 2 661 . 2 . 2 72 72 TYR H H 1 8.077 0.003 . . . . . . . 77 Y HN . 50552 2 662 . 2 . 2 72 72 TYR HA H 1 4.303 0.003 . . . . . . . 77 Y HA . 50552 2 663 . 2 . 2 72 72 TYR HB2 H 1 2.962 0.005 . . . . . . . 77 Y HB2 . 50552 2 664 . 2 . 2 72 72 TYR HB3 H 1 3.258 0.005 . . . . . . . 77 Y HB3 . 50552 2 665 . 2 . 2 72 72 TYR HD1 H 1 7.086 0.016 . . . . . . . 77 Y QD . 50552 2 666 . 2 . 2 72 72 TYR HD2 H 1 7.086 0.016 . . . . . . . 77 Y QD . 50552 2 667 . 2 . 2 72 72 TYR HE1 H 1 6.792 0.007 . . . . . . . 77 Y QE . 50552 2 668 . 2 . 2 72 72 TYR HE2 H 1 6.792 0.007 . . . . . . . 77 Y QE . 50552 2 669 . 2 . 2 72 72 TYR CA C 13 58.510 0.015 . . . . . . . 77 Y CA . 50552 2 670 . 2 . 2 72 72 TYR CB C 13 40.474 0.012 . . . . . . . 77 Y CB . 50552 2 671 . 2 . 2 72 72 TYR CD1 C 13 132.953 0.005 . . . . . . . 77 Y CD1 . 50552 2 672 . 2 . 2 72 72 TYR CE1 C 13 118.410 0.022 . . . . . . . 77 Y CE1 . 50552 2 673 . 2 . 2 72 72 TYR N N 15 122.719 0.004 . . . . . . . 77 Y N . 50552 2 674 . 2 . 2 73 73 ASP H H 1 7.767 0.001 . . . . . . . 78 D HN . 50552 2 675 . 2 . 2 73 73 ASP HA H 1 4.582 0.008 . . . . . . . 78 D HA . 50552 2 676 . 2 . 2 73 73 ASP HB2 H 1 2.305 0.004 . . . . . . . 78 D HB2 . 50552 2 677 . 2 . 2 73 73 ASP HB3 H 1 2.595 0.003 . . . . . . . 78 D HB3 . 50552 2 678 . 2 . 2 73 73 ASP CB C 13 41.138 0.009 . . . . . . . 78 D CB . 50552 2 679 . 2 . 2 73 73 ASP N N 15 126.685 0.001 . . . . . . . 78 D N . 50552 2 680 . 2 . 2 74 74 TYR H H 1 9.113 0.002 . . . . . . . 79 Y HN . 50552 2 681 . 2 . 2 74 74 TYR HA H 1 4.597 0.000 . . . . . . . 79 Y HA . 50552 2 682 . 2 . 2 74 74 TYR HB2 H 1 2.673 0.003 . . . . . . . 79 Y HB2 . 50552 2 683 . 2 . 2 74 74 TYR HB3 H 1 3.603 0.005 . . . . . . . 79 Y HB3 . 50552 2 684 . 2 . 2 74 74 TYR HD1 H 1 7.087 0.006 . . . . . . . 79 Y QD . 50552 2 685 . 2 . 2 74 74 TYR HD2 H 1 7.087 0.006 . . . . . . . 79 Y QD . 50552 2 686 . 2 . 2 74 74 TYR HE1 H 1 6.794 0.004 . . . . . . . 79 Y QE . 50552 2 687 . 2 . 2 74 74 TYR HE2 H 1 6.794 0.004 . . . . . . . 79 Y QE . 50552 2 688 . 2 . 2 74 74 TYR CB C 13 39.036 0.025 . . . . . . . 79 Y CB . 50552 2 689 . 2 . 2 74 74 TYR CD1 C 13 132.935 0.023 . . . . . . . 79 Y CD1 . 50552 2 690 . 2 . 2 74 74 TYR CE1 C 13 118.356 0.016 . . . . . . . 79 Y CE1 . 50552 2 691 . 2 . 2 74 74 TYR N N 15 129.859 0.007 . . . . . . . 79 Y N . 50552 2 692 . 2 . 2 75 75 ASP H H 1 8.379 0.012 . . . . . . . 80 D HN . 50552 2 693 . 2 . 2 75 75 ASP HA H 1 4.181 0.004 . . . . . . . 80 D HA . 50552 2 694 . 2 . 2 75 75 ASP HB2 H 1 2.343 0.003 . . . . . . . 80 D HB2 . 50552 2 695 . 2 . 2 75 75 ASP HB3 H 1 3.057 0.004 . . . . . . . 80 D HB3 . 50552 2 696 . 2 . 2 75 75 ASP CA C 13 55.202 0.003 . . . . . . . 80 D CA . 50552 2 697 . 2 . 2 75 75 ASP CB C 13 40.194 0.015 . . . . . . . 80 D CB . 50552 2 698 . 2 . 2 75 75 ASP N N 15 124.792 0.002 . . . . . . . 80 D N . 50552 2 699 . 2 . 2 76 76 GLY H H 1 8.324 0.000 . . . . . . . 81 G HN . 50552 2 700 . 2 . 2 76 76 GLY HA2 H 1 3.616 0.003 . . . . . . . 81 G HA2 . 50552 2 701 . 2 . 2 76 76 GLY HA3 H 1 4.191 0.001 . . . . . . . 81 G HA3 . 50552 2 702 . 2 . 2 76 76 GLY CA C 13 45.315 0.006 . . . . . . . 81 G CA . 50552 2 703 . 2 . 2 76 76 GLY N N 15 104.234 0.000 . . . . . . . 81 G N . 50552 2 704 . 2 . 2 77 77 TYR H H 1 8.056 0.003 . . . . . . . 82 Y HN . 50552 2 705 . 2 . 2 77 77 TYR HA H 1 4.223 0.009 . . . . . . . 82 Y HA . 50552 2 706 . 2 . 2 77 77 TYR HB2 H 1 3.267 0.010 . . . . . . . 82 Y HB2 . 50552 2 707 . 2 . 2 77 77 TYR HB3 H 1 3.398 0.002 . . . . . . . 82 Y HB3 . 50552 2 708 . 2 . 2 77 77 TYR HD1 H 1 7.152 0.004 . . . . . . . 82 Y QD . 50552 2 709 . 2 . 2 77 77 TYR HD2 H 1 7.152 0.004 . . . . . . . 82 Y QD . 50552 2 710 . 2 . 2 77 77 TYR HE1 H 1 6.886 0.003 . . . . . . . 82 Y QE . 50552 2 711 . 2 . 2 77 77 TYR HE2 H 1 6.886 0.003 . . . . . . . 82 Y QE . 50552 2 712 . 2 . 2 77 77 TYR CA C 13 57.891 0.025 . . . . . . . 82 Y CA . 50552 2 713 . 2 . 2 77 77 TYR CB C 13 37.881 0.040 . . . . . . . 82 Y CB . 50552 2 714 . 2 . 2 77 77 TYR CD1 C 13 133.952 0.007 . . . . . . . 82 Y CD1 . 50552 2 715 . 2 . 2 77 77 TYR CE1 C 13 117.857 0.021 . . . . . . . 82 Y CE1 . 50552 2 716 . 2 . 2 77 77 TYR N N 15 123.519 0.004 . . . . . . . 82 Y N . 50552 2 717 . 2 . 2 78 78 ARG H H 1 8.238 0.003 . . . . . . . 83 R HN . 50552 2 718 . 2 . 2 78 78 ARG HA H 1 4.730 0.000 . . . . . . . 83 R HA . 50552 2 719 . 2 . 2 78 78 ARG HB2 H 1 1.633 0.038 . . . . . . . 83 R HB2 . 50552 2 720 . 2 . 2 78 78 ARG HB3 H 1 1.745 0.052 . . . . . . . 83 R HB3 . 50552 2 721 . 2 . 2 78 78 ARG HG2 H 1 1.476 0.000 . . . . . . . 83 R HG2 . 50552 2 722 . 2 . 2 78 78 ARG HG3 H 1 1.621 0.043 . . . . . . . 83 R HG3 . 50552 2 723 . 2 . 2 78 78 ARG HD2 H 1 3.172 0.097 . . . . . . . 83 R QD . 50552 2 724 . 2 . 2 78 78 ARG HD3 H 1 3.172 0.097 . . . . . . . 83 R QD . 50552 2 725 . 2 . 2 78 78 ARG CB C 13 29.236 0.007 . . . . . . . 83 R CB . 50552 2 726 . 2 . 2 78 78 ARG CG C 13 27.474 0.014 . . . . . . . 83 R CG . 50552 2 727 . 2 . 2 78 78 ARG CD C 13 43.380 0.000 . . . . . . . 83 R CD . 50552 2 728 . 2 . 2 78 78 ARG N N 15 122.896 0.003 . . . . . . . 83 R N . 50552 2 729 . 2 . 2 79 79 LEU H H 1 9.436 0.002 . . . . . . . 84 L HN . 50552 2 730 . 2 . 2 79 79 LEU HA H 1 4.588 0.000 . . . . . . . 84 L HA . 50552 2 731 . 2 . 2 79 79 LEU HB2 H 1 1.403 0.006 . . . . . . . 84 L QB . 50552 2 732 . 2 . 2 79 79 LEU HB3 H 1 1.403 0.006 . . . . . . . 84 L QB . 50552 2 733 . 2 . 2 79 79 LEU HG H 1 1.667 0.003 . . . . . . . 84 L HG . 50552 2 734 . 2 . 2 79 79 LEU HD11 H 1 0.964 0.033 . . . . . . . 84 L QD1 . 50552 2 735 . 2 . 2 79 79 LEU HD12 H 1 0.964 0.033 . . . . . . . 84 L QD1 . 50552 2 736 . 2 . 2 79 79 LEU HD13 H 1 0.964 0.033 . . . . . . . 84 L QD1 . 50552 2 737 . 2 . 2 79 79 LEU HD21 H 1 0.996 0.004 . . . . . . . 84 L QD2 . 50552 2 738 . 2 . 2 79 79 LEU HD22 H 1 0.996 0.004 . . . . . . . 84 L QD2 . 50552 2 739 . 2 . 2 79 79 LEU HD23 H 1 0.996 0.004 . . . . . . . 84 L QD2 . 50552 2 740 . 2 . 2 79 79 LEU CB C 13 42.519 0.000 . . . . . . . 84 L CB . 50552 2 741 . 2 . 2 79 79 LEU CG C 13 26.748 0.000 . . . . . . . 84 L CG . 50552 2 742 . 2 . 2 79 79 LEU CD1 C 13 23.232 0.000 . . . . . . . 84 L CD1 . 50552 2 743 . 2 . 2 79 79 LEU CD2 C 13 25.871 0.000 . . . . . . . 84 L CD2 . 50552 2 744 . 2 . 2 79 79 LEU N N 15 129.275 0.003 . . . . . . . 84 L N . 50552 2 745 . 2 . 2 80 80 ARG H H 1 8.040 0.001 . . . . . . . 85 R HN . 50552 2 746 . 2 . 2 80 80 ARG HA H 1 5.074 0.003 . . . . . . . 85 R HA . 50552 2 747 . 2 . 2 80 80 ARG HB2 H 1 1.759 0.000 . . . . . . . 85 R HB2 . 50552 2 748 . 2 . 2 80 80 ARG HB3 H 1 1.844 0.000 . . . . . . . 85 R HB3 . 50552 2 749 . 2 . 2 80 80 ARG HG2 H 1 1.729 0.022 . . . . . . . 85 R HG2 . 50552 2 750 . 2 . 2 80 80 ARG HG3 H 1 1.834 0.066 . . . . . . . 85 R HG3 . 50552 2 751 . 2 . 2 80 80 ARG HD2 H 1 3.398 0.004 . . . . . . . 85 R QD . 50552 2 752 . 2 . 2 80 80 ARG HD3 H 1 3.398 0.004 . . . . . . . 85 R QD . 50552 2 753 . 2 . 2 80 80 ARG CA C 13 54.169 0.035 . . . . . . . 85 R CA . 50552 2 754 . 2 . 2 80 80 ARG CB C 13 32.066 0.029 . . . . . . . 85 R CB . 50552 2 755 . 2 . 2 80 80 ARG CG C 13 27.343 0.002 . . . . . . . 85 R CG . 50552 2 756 . 2 . 2 80 80 ARG CD C 13 43.621 0.000 . . . . . . . 85 R CD . 50552 2 757 . 2 . 2 80 80 ARG N N 15 123.768 0.005 . . . . . . . 85 R N . 50552 2 758 . 2 . 2 81 81 VAL H H 1 9.481 0.007 . . . . . . . 86 V HN . 50552 2 759 . 2 . 2 81 81 VAL HA H 1 5.498 0.003 . . . . . . . 86 V HA . 50552 2 760 . 2 . 2 81 81 VAL HB H 1 2.004 0.005 . . . . . . . 86 V HB . 50552 2 761 . 2 . 2 81 81 VAL HG11 H 1 1.065 0.016 . . . . . . . 86 V QG1 . 50552 2 762 . 2 . 2 81 81 VAL HG12 H 1 1.065 0.016 . . . . . . . 86 V QG1 . 50552 2 763 . 2 . 2 81 81 VAL HG13 H 1 1.065 0.016 . . . . . . . 86 V QG1 . 50552 2 764 . 2 . 2 81 81 VAL HG21 H 1 1.041 0.016 . . . . . . . 86 V QG2 . 50552 2 765 . 2 . 2 81 81 VAL HG22 H 1 1.041 0.016 . . . . . . . 86 V QG2 . 50552 2 766 . 2 . 2 81 81 VAL HG23 H 1 1.041 0.016 . . . . . . . 86 V QG2 . 50552 2 767 . 2 . 2 81 81 VAL CA C 13 60.858 0.000 . . . . . . . 86 V CA . 50552 2 768 . 2 . 2 81 81 VAL CB C 13 33.825 0.000 . . . . . . . 86 V CB . 50552 2 769 . 2 . 2 81 81 VAL CG1 C 13 22.870 0.005 . . . . . . . 86 V CG1 . 50552 2 770 . 2 . 2 81 81 VAL CG2 C 13 24.751 0.004 . . . . . . . 86 V CG2 . 50552 2 771 . 2 . 2 81 81 VAL N N 15 127.312 0.002 . . . . . . . 86 V N . 50552 2 772 . 2 . 2 82 82 GLU H H 1 9.009 0.001 . . . . . . . 87 E HN . 50552 2 773 . 2 . 2 82 82 GLU HA H 1 4.758 0.007 . . . . . . . 87 E HA . 50552 2 774 . 2 . 2 82 82 GLU HB2 H 1 1.939 0.017 . . . . . . . 87 E HB2 . 50552 2 775 . 2 . 2 82 82 GLU HB3 H 1 2.289 0.013 . . . . . . . 87 E HB3 . 50552 2 776 . 2 . 2 82 82 GLU HG2 H 1 2.062 0.005 . . . . . . . 87 E HG2 . 50552 2 777 . 2 . 2 82 82 GLU HG3 H 1 2.285 0.016 . . . . . . . 87 E HG3 . 50552 2 778 . 2 . 2 82 82 GLU CB C 13 34.350 0.036 . . . . . . . 87 E CB . 50552 2 779 . 2 . 2 82 82 GLU CG C 13 35.230 0.030 . . . . . . . 87 E CG . 50552 2 780 . 2 . 2 82 82 GLU N N 15 121.631 0.009 . . . . . . . 87 E N . 50552 2 781 . 2 . 2 83 83 PHE H H 1 8.740 0.003 . . . . . . . 88 F HN . 50552 2 782 . 2 . 2 83 83 PHE HA H 1 5.078 0.006 . . . . . . . 88 F HA . 50552 2 783 . 2 . 2 83 83 PHE HB2 H 1 2.882 0.004 . . . . . . . 88 F HB2 . 50552 2 784 . 2 . 2 83 83 PHE HB3 H 1 3.323 0.005 . . . . . . . 88 F HB3 . 50552 2 785 . 2 . 2 83 83 PHE HD1 H 1 7.524 0.008 . . . . . . . 88 F QD . 50552 2 786 . 2 . 2 83 83 PHE HD2 H 1 7.524 0.008 . . . . . . . 88 F QD . 50552 2 787 . 2 . 2 83 83 PHE HE1 H 1 7.293 0.006 . . . . . . . 88 F QE . 50552 2 788 . 2 . 2 83 83 PHE HE2 H 1 7.293 0.006 . . . . . . . 88 F QE . 50552 2 789 . 2 . 2 83 83 PHE HZ H 1 7.062 0.004 . . . . . . . 88 F HZ . 50552 2 790 . 2 . 2 83 83 PHE CA C 13 57.783 0.035 . . . . . . . 88 F CA . 50552 2 791 . 2 . 2 83 83 PHE CD1 C 13 131.946 0.048 . . . . . . . 88 F CD1 . 50552 2 792 . 2 . 2 83 83 PHE CE1 C 13 131.791 0.000 . . . . . . . 88 F CE1 . 50552 2 793 . 2 . 2 83 83 PHE CZ C 13 129.472 0.000 . . . . . . . 88 F CZ . 50552 2 794 . 2 . 2 83 83 PHE N N 15 120.031 0.004 . . . . . . . 88 F N . 50552 2 795 . 2 . 2 84 84 PRO HB3 H 1 2.330 0.000 . . . . . . . 89 P HB3 . 50552 2 796 . 2 . 2 84 84 PRO HG2 H 1 2.013 0.000 . . . . . . . 89 P QG . 50552 2 797 . 2 . 2 84 84 PRO HG3 H 1 2.013 0.000 . . . . . . . 89 P QG . 50552 2 798 . 2 . 2 84 84 PRO HD2 H 1 4.205 0.002 . . . . . . . 89 P HD2 . 50552 2 799 . 2 . 2 84 84 PRO HD3 H 1 4.386 0.001 . . . . . . . 89 P HD3 . 50552 2 800 . 2 . 2 84 84 PRO CG C 13 28.172 0.000 . . . . . . . 89 P CG . 50552 2 801 . 2 . 2 84 84 PRO CD C 13 51.336 0.011 . . . . . . . 89 P CD . 50552 2 stop_ save_