data_50901 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50901 _Entry.Title ; SH3-PRR2 peptide complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-19 _Entry.Accession_date 2021-04-19 _Entry.Last_release_date 2021-04-19 _Entry.Original_release_date 2021-04-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'SH3-PRR2 peptide complex' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Chana Sokolik . G. . . 50901 2 Jordan Chill . H. . 0000-0002-9518-824X 50901 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Bar Ilan University' . 50901 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50901 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 133 50901 '15N chemical shifts' 60 50901 '1H chemical shifts' 467 50901 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-07-09 . original BMRB . 50901 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50901 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular and cellular aspects of cortactin inhibition by a Pyk2-derived peptide ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shams Twafra . . . . 50901 1 2 Chana Sokolik . G. . . 50901 1 3 Tal Sneh . . . . 50901 1 4 Kolluru Srikanth . D. . . 50901 1 5 Alessandro Genna . . . . 50901 1 6 Avraham Samson . O. . . 50901 1 7 Moshe Dessau . . . . 50901 1 8 Jordan Chill . H. . . 50901 1 9 Hava Gil-Henn . . . . 50901 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR structure deterimation' 50901 1 Pyk2 50901 1 cancer 50901 1 cortactin 50901 1 invadopodia 50901 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50901 _Assembly.ID 1 _Assembly.Name 'SH3-PRR2 complex' _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 8644.7 _Assembly.Enzyme_commission_number . _Assembly.Details 'Complex of murine cortactin SH3 domain and Pyk2 PRR2 peptide' _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 SH3 1 $entity_1 . . yes native no no . . . 50901 1 2 PRR2 2 $entity_2 . . yes native no no . . . 50901 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 50901 1 2 2 1 'Slow exchange' 50901 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'regulation of actin polymerization' 50901 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50901 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GITAIALYDYQAAGDDEISF DPDDIITNIEMIDDGWWRGV CKGRYGLFPANYVELRQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 17 GLY 18 ILE 19 THR ...... 71 LEU 72 ARG 73 GLN ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 UniProt Q8BNA5 . 'Murine cortactin SH3 domain' . . . . . . . . . . . . . . 50901 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'actin filament polymerization' 50901 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 17 GLY . 50901 1 2 18 ILE . 50901 1 3 19 THR . 50901 1 4 20 ALA . 50901 1 5 21 ILE . 50901 1 6 22 ALA . 50901 1 7 23 LEU . 50901 1 8 24 TYR . 50901 1 9 25 ASP . 50901 1 10 26 TYR . 50901 1 11 27 GLN . 50901 1 12 28 ALA . 50901 1 13 29 ALA . 50901 1 14 30 GLY . 50901 1 15 31 ASP . 50901 1 16 32 ASP . 50901 1 17 33 GLU . 50901 1 18 34 ILE . 50901 1 19 35 SER . 50901 1 20 36 PHE . 50901 1 21 37 ASP . 50901 1 22 38 PRO . 50901 1 23 39 ASP . 50901 1 24 40 ASP . 50901 1 25 41 ILE . 50901 1 26 42 ILE . 50901 1 27 43 THR . 50901 1 28 44 ASN . 50901 1 29 45 ILE . 50901 1 30 46 GLU . 50901 1 31 47 MET . 50901 1 32 48 ILE . 50901 1 33 49 ASP . 50901 1 34 50 ASP . 50901 1 35 51 GLY . 50901 1 36 52 TRP . 50901 1 37 53 TRP . 50901 1 38 54 ARG . 50901 1 39 55 GLY . 50901 1 40 56 VAL . 50901 1 41 57 CYS . 50901 1 42 58 LYS . 50901 1 43 59 GLY . 50901 1 44 60 ARG . 50901 1 45 61 TYR . 50901 1 46 62 GLY . 50901 1 47 63 LEU . 50901 1 48 64 PHE . 50901 1 49 65 PRO . 50901 1 50 66 ALA . 50901 1 51 67 ASN . 50901 1 52 68 TYR . 50901 1 53 69 VAL . 50901 1 54 70 GLU . 50901 1 55 71 LEU . 50901 1 56 72 ARG . 50901 1 57 73 GLN . 50901 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50901 1 . ILE 2 2 50901 1 . THR 3 3 50901 1 . ALA 4 4 50901 1 . ILE 5 5 50901 1 . ALA 6 6 50901 1 . LEU 7 7 50901 1 . TYR 8 8 50901 1 . ASP 9 9 50901 1 . TYR 10 10 50901 1 . GLN 11 11 50901 1 . ALA 12 12 50901 1 . ALA 13 13 50901 1 . GLY 14 14 50901 1 . ASP 15 15 50901 1 . ASP 16 16 50901 1 . GLU 17 17 50901 1 . ILE 18 18 50901 1 . SER 19 19 50901 1 . PHE 20 20 50901 1 . ASP 21 21 50901 1 . PRO 22 22 50901 1 . ASP 23 23 50901 1 . ASP 24 24 50901 1 . ILE 25 25 50901 1 . ILE 26 26 50901 1 . THR 27 27 50901 1 . ASN 28 28 50901 1 . ILE 29 29 50901 1 . GLU 30 30 50901 1 . MET 31 31 50901 1 . ILE 32 32 50901 1 . ASP 33 33 50901 1 . ASP 34 34 50901 1 . GLY 35 35 50901 1 . TRP 36 36 50901 1 . TRP 37 37 50901 1 . ARG 38 38 50901 1 . GLY 39 39 50901 1 . VAL 40 40 50901 1 . CYS 41 41 50901 1 . LYS 42 42 50901 1 . GLY 43 43 50901 1 . ARG 44 44 50901 1 . TYR 45 45 50901 1 . GLY 46 46 50901 1 . LEU 47 47 50901 1 . PHE 48 48 50901 1 . PRO 49 49 50901 1 . ALA 50 50 50901 1 . ASN 51 51 50901 1 . TYR 52 52 50901 1 . VAL 53 53 50901 1 . GLU 54 54 50901 1 . LEU 55 55 50901 1 . ARG 56 56 50901 1 . GLN 57 57 50901 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50901 _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 ; TAFQEPPPKPSRPKYRPPP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 202 THR 203 ALA 204 PHE ...... 218 PRO 219 PRO 220 PRO ; _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details '2nd proline rich region of cortactin' _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 UniProt Q14289 . FAK2_HUMAN . . . . . . . . . . . . . . 50901 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID regulation 50901 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 1 202 THR . 50901 2 2 203 ALA . 50901 2 3 204 PHE . 50901 2 4 205 GLN . 50901 2 5 206 GLU . 50901 2 6 207 PRO . 50901 2 7 208 PRO . 50901 2 8 209 PRO . 50901 2 9 210 LYS . 50901 2 10 211 PRO . 50901 2 11 212 SER . 50901 2 12 213 ARG . 50901 2 13 214 PRO . 50901 2 14 215 LYS . 50901 2 15 216 TYR . 50901 2 16 217 ARG . 50901 2 17 218 PRO . 50901 2 18 219 PRO . 50901 2 19 220 PRO . 50901 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 . THR 1 1 50901 2 . ALA 2 2 50901 2 . PHE 3 3 50901 2 . GLN 4 4 50901 2 . GLU 5 5 50901 2 . PRO 6 6 50901 2 . PRO 7 7 50901 2 . PRO 8 8 50901 2 . LYS 9 9 50901 2 . PRO 10 10 50901 2 . SER 11 11 50901 2 . ARG 12 12 50901 2 . PRO 13 13 50901 2 . LYS 14 14 50901 2 . TYR 15 15 50901 2 . ARG 16 16 50901 2 . PRO 17 17 50901 2 . PRO 18 18 50901 2 . PRO 19 19 50901 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 50901 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 50901 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50901 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 50901 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pET28a+ . . . 50901 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 50901 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50901 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unlabeled proteins in complex in H2O' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cortactin SH3 domain' 'natural abundance' . . 1 $entity_1 . . 0.75 0.5 1.0 mM 0.02 . . . 50901 1 2 'Pyk2 PRR2 peptide' 'natural abundance' . . 2 $entity_2 . . 0.75 0.5 1.0 mM 0.02 . . . 50901 1 3 D2O 'natural abundance' . . . . . . 5 . . % 0.1 . . . 50901 1 4 'NaPi pH 6.5' 'natural abundance' . . . . . . 30 . . mM 0.06 . . . 50901 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 50901 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50901 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unlabeled proteins in complex in D2O' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cortactin SH3 domain' 'natural abundance' . . 1 $entity_1 . . 0.75 0.5 1.0 mM 0.02 . . . 50901 2 2 'Pyk2 PRR2 peptide' 'natural abundance' . . 2 $entity_2 . . 0.75 0.5 1.0 mM 0.02 . . . 50901 2 3 D2O 'natural abundance' . . . . . . 100 . . % 0.1 . . . 50901 2 4 'NaPi pH 6.5' 'natural abundance' . . . . . . 30 . . mM 0.06 . . . 50901 2 5 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 50901 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50901 _Sample.ID 3 _Sample.Name sample_3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'CN-labeled SH3 complex in H2O' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cortactin SH3 domain' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.45 0.3 0.6 mM 0.02 . . . 50901 3 2 'Pyk2 PRR2 peptide' 'natural abundance' . . 2 $entity_2 . . 0.45 0.3 0.6 mM 0.02 . . . 50901 3 3 'NaPi pH 6.5' 'natural abundance' . . . . . . 30 . . mM 0.06 . . . 50901 3 4 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 50901 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 50901 _Sample.ID 4 _Sample.Name sample_4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'CN-labeled SH3 complex in D2O' _Sample.Aggregate_sample_number 4 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cortactin SH3 domain' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.45 0.3 0.6 mM 0.02 . . . 50901 4 2 'Pyk2 PRR2 peptide' 'natural abundance' . . 2 $entity_2 . . 0.45 0.3 0.6 mM 0.02 . . . 50901 4 3 'NaPi pH 6.5' 'natural abundance' . . . . . . 30 . . mM 0.06 . . . 50901 4 4 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 50901 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 50901 _Sample.ID 5 _Sample.Name sample_5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'DN-labeled SH3 complex in H2O' _Sample.Aggregate_sample_number 5 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cortactin SH3 domain' '[U-98% 2H; U-98% 15N]' . . 1 $entity_1 . . 0.45 0.3 0.6 mM 0.02 . . . 50901 5 2 'Pyk2 PRR2 peptide' 'natural abundance' . . 2 $entity_2 . . 0.45 0.3 0.6 mM 0.02 . . . 50901 5 3 'NaPi pH 6.5' 'natural abundance' . . . . . . 30 . . mM 0.06 . . . 50901 5 4 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 50901 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 50901 _Sample.ID 6 _Sample.Name sample_6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'free PRR2 peptide' _Sample.Aggregate_sample_number 6 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pyk2 PRR2 peptide' 'natural abundance' . . 1 $entity_1 . . 0.45 0.3 0.6 mM 0.02 . . . 50901 6 2 'NaPi pH 6.5' 'natural abundance' . . . . . . 30 . . mM 0.06 . . . 50901 6 3 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.002 . . . 50901 6 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 50901 _Sample_condition_list.ID 1 _Sample_condition_list.Name samp_cond_1 _Sample_condition_list.Details 'conditions for all NMR samples' 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' 96 1 mM 50901 1 pH 6.5 0.1 pH 50901 1 pressure 1 0 atm 50901 1 temperature 296 0.5 K 50901 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50901 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.1 _Software.DOI . _Software.Details 'Bruker NMR suite' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50901 1 collection . 50901 1 'data analysis' . 50901 1 'peak picking' . 50901 1 processing . 50901 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50901 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'DRX 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50901 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 4 '2D 1H-1H COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 7 '3D HNCACB' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 8 '3D 15N-separated NOESY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50901 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 50901 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CS_ref_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0.00 external indirect . . . . . . 50901 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 50901 1 N 15 DSS 'methyl carbon' . . . . ppm 0.00 external indirect . . . . . . 50901 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 50901 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Chem_shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50901 1 2 '2D 1H-1H TOCSY' . . . 50901 1 3 '2D 1H-1H TOCSY' . . . 50901 1 6 '2D 1H-1H NOESY' . . . 50901 1 10 '3D 1H-13C NOESY aliphatic' . . . 50901 1 12 '2D 1H-1H TOCSY' . . . 50901 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50901 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY H H 1 7.98 0.01 . 1 . . . . . 17 GLY H . 50901 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.74 0.01 . 1 . . . . . 17 GLY HA2 . 50901 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.74 0.01 . 2 . . . . . 17 GLY HA3 . 50901 1 4 . 1 . 1 1 1 GLY CA C 13 45.5 0.1 . 1 . . . . . 17 GLY CA . 50901 1 5 . 1 . 1 1 1 GLY N N 15 106.7 0.1 . 1 . . . . . 17 GLY N . 50901 1 6 . 1 . 1 2 2 ILE H H 1 8.83 0.01 . 1 . . . . . 18 ILE H . 50901 1 7 . 1 . 1 2 2 ILE HA H 1 3.98 0.01 . 1 . . . . . 18 ILE HA . 50901 1 8 . 1 . 1 2 2 ILE HB H 1 1.77 0.01 . 1 . . . . . 18 ILE HB . 50901 1 9 . 1 . 1 2 2 ILE HG12 H 1 1.59 0.01 . 2 . . . . . 18 ILE HG12 . 50901 1 10 . 1 . 1 2 2 ILE HG13 H 1 1.09 0.01 . 2 . . . . . 18 ILE HG13 . 50901 1 11 . 1 . 1 2 2 ILE HG21 H 1 0.73 0.01 . 1 . . . . . 18 ILE MG . 50901 1 12 . 1 . 1 2 2 ILE HG22 H 1 0.73 0.01 . 1 . . . . . 18 ILE MG . 50901 1 13 . 1 . 1 2 2 ILE HG23 H 1 0.73 0.01 . 1 . . . . . 18 ILE MG . 50901 1 14 . 1 . 1 2 2 ILE HD11 H 1 0.73 0.01 . 1 . . . . . 18 ILE MD . 50901 1 15 . 1 . 1 2 2 ILE HD12 H 1 0.73 0.01 . 1 . . . . . 18 ILE MD . 50901 1 16 . 1 . 1 2 2 ILE HD13 H 1 0.73 0.01 . 1 . . . . . 18 ILE MD . 50901 1 17 . 1 . 1 2 2 ILE CA C 13 61.9 0.1 . 1 . . . . . 18 ILE CA . 50901 1 18 . 1 . 1 2 2 ILE CB C 13 37.3 0.1 . 1 . . . . . 18 ILE CB . 50901 1 19 . 1 . 1 2 2 ILE N N 15 125.7 0.1 . 1 . . . . . 18 ILE N . 50901 1 20 . 1 . 1 3 3 THR H H 1 8.11 0.01 . 1 . . . . . 19 THR H . 50901 1 21 . 1 . 1 3 3 THR HA H 1 5.51 0.01 . 1 . . . . . 19 THR HA . 50901 1 22 . 1 . 1 3 3 THR HB H 1 4.03 0.01 . 1 . . . . . 19 THR HB . 50901 1 23 . 1 . 1 3 3 THR HG21 H 1 1.11 0.01 . 1 . . . . . 19 THR MG . 50901 1 24 . 1 . 1 3 3 THR HG22 H 1 1.11 0.01 . 1 . . . . . 19 THR MG . 50901 1 25 . 1 . 1 3 3 THR HG23 H 1 1.11 0.01 . 1 . . . . . 19 THR MG . 50901 1 26 . 1 . 1 3 3 THR CA C 13 59.7 0.1 . 1 . . . . . 19 THR CA . 50901 1 27 . 1 . 1 3 3 THR CB C 13 72.6 0.1 . 1 . . . . . 19 THR CB . 50901 1 28 . 1 . 1 3 3 THR N N 15 116.4 0.1 . 1 . . . . . 19 THR N . 50901 1 29 . 1 . 1 4 4 ALA H H 1 9.21 0.01 . 1 . . . . . 20 ALA H . 50901 1 30 . 1 . 1 4 4 ALA HA H 1 5.03 0.01 . 1 . . . . . 20 ALA HA . 50901 1 31 . 1 . 1 4 4 ALA HB1 H 1 1.13 0.01 . 1 . . . . . 20 ALA MB . 50901 1 32 . 1 . 1 4 4 ALA HB2 H 1 1.13 0.01 . 1 . . . . . 20 ALA MB . 50901 1 33 . 1 . 1 4 4 ALA HB3 H 1 1.13 0.01 . 1 . . . . . 20 ALA MB . 50901 1 34 . 1 . 1 4 4 ALA CA C 13 50.6 0.1 . 1 . . . . . 20 ALA CA . 50901 1 35 . 1 . 1 4 4 ALA CB C 13 24.6 0.1 . 1 . . . . . 20 ALA CB . 50901 1 36 . 1 . 1 4 4 ALA N N 15 121.6 0.1 . 1 . . . . . 20 ALA N . 50901 1 37 . 1 . 1 5 5 ILE H H 1 8.65 0.01 . 1 . . . . . 21 ILE H . 50901 1 38 . 1 . 1 5 5 ILE HA H 1 4.91 0.01 . 1 . . . . . 21 ILE HA . 50901 1 39 . 1 . 1 5 5 ILE HB H 1 1.42 0.01 . 1 . . . . . 21 ILE HB . 50901 1 40 . 1 . 1 5 5 ILE HG21 H 1 0.83 0.01 . 1 . . . . . 21 ILE MG . 50901 1 41 . 1 . 1 5 5 ILE HG22 H 1 0.83 0.01 . 1 . . . . . 21 ILE MG . 50901 1 42 . 1 . 1 5 5 ILE HG23 H 1 0.83 0.01 . 1 . . . . . 21 ILE MG . 50901 1 43 . 1 . 1 5 5 ILE CA C 13 57.7 0.1 . 1 . . . . . 21 ILE CA . 50901 1 44 . 1 . 1 5 5 ILE CB C 13 41.3 0.1 . 1 . . . . . 21 ILE CB . 50901 1 45 . 1 . 1 5 5 ILE N N 15 117.6 0.1 . 1 . . . . . 21 ILE N . 50901 1 46 . 1 . 1 6 6 ALA H H 1 8.66 0.01 . 1 . . . . . 22 ALA H . 50901 1 47 . 1 . 1 6 6 ALA HA H 1 3.92 0.01 . 1 . . . . . 22 ALA HA . 50901 1 48 . 1 . 1 6 6 ALA HB1 H 1 1.09 0.01 . 1 . . . . . 22 ALA MB . 50901 1 49 . 1 . 1 6 6 ALA HB2 H 1 1.09 0.01 . 1 . . . . . 22 ALA MB . 50901 1 50 . 1 . 1 6 6 ALA HB3 H 1 1.09 0.01 . 1 . . . . . 22 ALA MB . 50901 1 51 . 1 . 1 6 6 ALA CA C 13 52.5 0.1 . 1 . . . . . 22 ALA CA . 50901 1 52 . 1 . 1 6 6 ALA CB C 13 20.1 0.1 . 1 . . . . . 22 ALA CB . 50901 1 53 . 1 . 1 6 6 ALA N N 15 127.3 0.1 . 1 . . . . . 22 ALA N . 50901 1 54 . 1 . 1 7 7 LEU H H 1 9.15 0.01 . 1 . . . . . 23 LEU H . 50901 1 55 . 1 . 1 7 7 LEU HA H 1 3.98 0.01 . 1 . . . . . 23 LEU HA . 50901 1 56 . 1 . 1 7 7 LEU HB2 H 1 0.92 0.01 . 2 . . . . . 23 LEU HB2 . 50901 1 57 . 1 . 1 7 7 LEU HB3 H 1 0.46 0.01 . 1 . . . . . 23 LEU HB3 . 50901 1 58 . 1 . 1 7 7 LEU HG H 1 1.23 0.01 . 1 . . . . . 23 LEU HG . 50901 1 59 . 1 . 1 7 7 LEU HD11 H 1 0.58 0.01 . 2 . . . . . 23 LEU HD1# . 50901 1 60 . 1 . 1 7 7 LEU HD12 H 1 0.58 0.01 . 2 . . . . . 23 LEU HD1# . 50901 1 61 . 1 . 1 7 7 LEU HD13 H 1 0.58 0.01 . 2 . . . . . 23 LEU HD1# . 50901 1 62 . 1 . 1 7 7 LEU HD21 H 1 0.58 0.01 . 2 . . . . . 23 LEU HD2# . 50901 1 63 . 1 . 1 7 7 LEU HD22 H 1 0.58 0.01 . 2 . . . . . 23 LEU HD2# . 50901 1 64 . 1 . 1 7 7 LEU HD23 H 1 0.58 0.01 . 2 . . . . . 23 LEU HD2# . 50901 1 65 . 1 . 1 7 7 LEU CA C 13 55.3 0.1 . 1 . . . . . 23 LEU CA . 50901 1 66 . 1 . 1 7 7 LEU CB C 13 43.3 0.1 . 1 . . . . . 23 LEU CB . 50901 1 67 . 1 . 1 7 7 LEU N N 15 124.3 0.1 . 1 . . . . . 23 LEU N . 50901 1 68 . 1 . 1 8 8 TYR H H 1 7.01 0.01 . 1 . . . . . 24 TYR H . 50901 1 69 . 1 . 1 8 8 TYR HA H 1 4.88 0.01 . 1 . . . . . 24 TYR HA . 50901 1 70 . 1 . 1 8 8 TYR HB2 H 1 3.25 0.01 . 2 . . . . . 24 TYR HB2 . 50901 1 71 . 1 . 1 8 8 TYR HB3 H 1 2.36 0.01 . 1 . . . . . 24 TYR HB3 . 50901 1 72 . 1 . 1 8 8 TYR HD1 H 1 6.71 0.01 . 3 . . . . . 24 TYR HD1 . 50901 1 73 . 1 . 1 8 8 TYR HD2 H 1 6.71 0.01 . 3 . . . . . 24 TYR HD2 . 50901 1 74 . 1 . 1 8 8 TYR HE1 H 1 6.59 0.01 . 3 . . . . . 24 TYR HE1 . 50901 1 75 . 1 . 1 8 8 TYR HE2 H 1 6.59 0.01 . 3 . . . . . 24 TYR HE2 . 50901 1 76 . 1 . 1 8 8 TYR CA C 13 54 0.1 . 1 . . . . . 24 TYR CA . 50901 1 77 . 1 . 1 8 8 TYR CB C 13 42.4 0.1 . 1 . . . . . 24 TYR CB . 50901 1 78 . 1 . 1 8 8 TYR CD1 C 13 133.6 0.1 . 3 . . . . . 24 TYR CD1 . 50901 1 79 . 1 . 1 8 8 TYR CD2 C 13 133.6 0.1 . 3 . . . . . 24 TYR CD2 . 50901 1 80 . 1 . 1 8 8 TYR CE1 C 13 117.7 0.1 . 3 . . . . . 24 TYR CE1 . 50901 1 81 . 1 . 1 8 8 TYR CE2 C 13 117.7 0.1 . 3 . . . . . 24 TYR CE2 . 50901 1 82 . 1 . 1 8 8 TYR N N 15 113.7 0.1 . 1 . . . . . 24 TYR N . 50901 1 83 . 1 . 1 9 9 ASP H H 1 8.44 0.01 . 1 . . . . . 25 ASP H . 50901 1 84 . 1 . 1 9 9 ASP HA H 1 4.89 0.01 . 1 . . . . . 25 ASP HA . 50901 1 85 . 1 . 1 9 9 ASP HB2 H 1 2.73 0.01 . 2 . . . . . 25 ASP HB2 . 50901 1 86 . 1 . 1 9 9 ASP HB3 H 1 2.68 0.01 . 1 . . . . . 25 ASP HB3 . 50901 1 87 . 1 . 1 9 9 ASP CA C 13 53.8 0.1 . 1 . . . . . 25 ASP CA . 50901 1 88 . 1 . 1 9 9 ASP CB C 13 42.2 0.1 . 1 . . . . . 25 ASP CB . 50901 1 89 . 1 . 1 9 9 ASP N N 15 115.2 0.1 . 1 . . . . . 25 ASP N . 50901 1 90 . 1 . 1 10 10 TYR H H 1 8.65 0.01 . 1 . . . . . 26 TYR H . 50901 1 91 . 1 . 1 10 10 TYR HA H 1 4.42 0.01 . 1 . . . . . 26 TYR HA . 50901 1 92 . 1 . 1 10 10 TYR HB2 H 1 2.49 0.01 . 2 . . . . . 26 TYR HB2 . 50901 1 93 . 1 . 1 10 10 TYR HB3 H 1 1.22 0.01 . 1 . . . . . 26 TYR HB3 . 50901 1 94 . 1 . 1 10 10 TYR HD1 H 1 6.87 0.01 . 3 . . . . . 26 TYR HD1 . 50901 1 95 . 1 . 1 10 10 TYR HD2 H 1 6.87 0.01 . 3 . . . . . 26 TYR HD2 . 50901 1 96 . 1 . 1 10 10 TYR HE1 H 1 6.77 0.01 . 3 . . . . . 26 TYR HE1 . 50901 1 97 . 1 . 1 10 10 TYR HE2 H 1 6.77 0.01 . 3 . . . . . 26 TYR HE2 . 50901 1 98 . 1 . 1 10 10 TYR CA C 13 59.3 0.1 . 1 . . . . . 26 TYR CA . 50901 1 99 . 1 . 1 10 10 TYR CB C 13 42.4 0.1 . 1 . . . . . 26 TYR CB . 50901 1 100 . 1 . 1 10 10 TYR CD1 C 13 132.9 0.1 . 3 . . . . . 26 TYR CD1 . 50901 1 101 . 1 . 1 10 10 TYR CD2 C 13 132.9 0.1 . 3 . . . . . 26 TYR CD2 . 50901 1 102 . 1 . 1 10 10 TYR CE1 C 13 117.5 0.1 . 3 . . . . . 26 TYR CE1 . 50901 1 103 . 1 . 1 10 10 TYR CE2 C 13 117.5 0.1 . 3 . . . . . 26 TYR CE2 . 50901 1 104 . 1 . 1 10 10 TYR N N 15 121.0 0.1 . 1 . . . . . 26 TYR N . 50901 1 105 . 1 . 1 11 11 GLN H H 1 7.11 0.01 . 1 . . . . . 27 GLN H . 50901 1 106 . 1 . 1 11 11 GLN HA H 1 4.27 0.01 . 1 . . . . . 27 GLN HA . 50901 1 107 . 1 . 1 11 11 GLN HB2 H 1 1.65 0.01 . 2 . . . . . 27 GLN HB2 . 50901 1 108 . 1 . 1 11 11 GLN HB3 H 1 1.65 0.01 . 1 . . . . . 27 GLN HB3 . 50901 1 109 . 1 . 1 11 11 GLN HG2 H 1 2.19 0.01 . 2 . . . . . 27 GLN HG2 . 50901 1 110 . 1 . 1 11 11 GLN HG3 H 1 2.11 0.01 . 2 . . . . . 27 GLN HG3 . 50901 1 111 . 1 . 1 11 11 GLN HE21 H 1 7.73 0.01 . 2 . . . . . 27 GLN HE21 . 50901 1 112 . 1 . 1 11 11 GLN HE22 H 1 7.13 0.01 . 2 . . . . . 27 GLN HE22 . 50901 1 113 . 1 . 1 11 11 GLN CA C 13 53 0.1 . 1 . . . . . 27 GLN CA . 50901 1 114 . 1 . 1 11 11 GLN CB C 13 29.2 0.1 . 1 . . . . . 27 GLN CB . 50901 1 115 . 1 . 1 11 11 GLN N N 15 126.6 0.1 . 1 . . . . . 27 GLN N . 50901 1 116 . 1 . 1 11 11 GLN NE2 N 15 114.9 0.1 . 1 . . . . . 27 GLN NE2 . 50901 1 117 . 1 . 1 12 12 ALA H H 1 8.18 0.01 . 1 . . . . . 28 ALA H . 50901 1 118 . 1 . 1 12 12 ALA HA H 1 4.05 0.01 . 1 . . . . . 28 ALA HA . 50901 1 119 . 1 . 1 12 12 ALA HB1 H 1 1.11 0.01 . 1 . . . . . 28 ALA MB . 50901 1 120 . 1 . 1 12 12 ALA HB2 H 1 1.11 0.01 . 1 . . . . . 28 ALA MB . 50901 1 121 . 1 . 1 12 12 ALA HB3 H 1 1.11 0.01 . 1 . . . . . 28 ALA MB . 50901 1 122 . 1 . 1 12 12 ALA CA C 13 52.8 0.1 . 1 . . . . . 28 ALA CA . 50901 1 123 . 1 . 1 12 12 ALA CB C 13 20.1 0.1 . 1 . . . . . 28 ALA CB . 50901 1 124 . 1 . 1 12 12 ALA N N 15 126.1 0.1 . 1 . . . . . 28 ALA N . 50901 1 125 . 1 . 1 13 13 ALA H H 1 9.00 0.01 . 1 . . . . . 29 ALA H . 50901 1 126 . 1 . 1 13 13 ALA HA H 1 4.32 0.01 . 1 . . . . . 29 ALA HA . 50901 1 127 . 1 . 1 13 13 ALA HB1 H 1 1.45 0.01 . 1 . . . . . 29 ALA MB . 50901 1 128 . 1 . 1 13 13 ALA HB2 H 1 1.45 0.01 . 1 . . . . . 29 ALA MB . 50901 1 129 . 1 . 1 13 13 ALA HB3 H 1 1.45 0.01 . 1 . . . . . 29 ALA MB . 50901 1 130 . 1 . 1 13 13 ALA CA C 13 51.4 0.1 . 1 . . . . . 29 ALA CA . 50901 1 131 . 1 . 1 13 13 ALA CB C 13 18.9 0.1 . 1 . . . . . 29 ALA CB . 50901 1 132 . 1 . 1 13 13 ALA N N 15 126.4 0.1 . 1 . . . . . 29 ALA N . 50901 1 133 . 1 . 1 14 14 GLY H H 1 7.12 0.01 . 1 . . . . . 30 GLY H . 50901 1 134 . 1 . 1 14 14 GLY HA2 H 1 4.11 0.01 . 2 . . . . . 30 GLY HA2 . 50901 1 135 . 1 . 1 14 14 GLY HA3 H 1 3.97 0.01 . 2 . . . . . 30 GLY HA3 . 50901 1 136 . 1 . 1 14 14 GLY CA C 13 44.60 0.1 . 1 . . . . . 30 GLY CA . 50901 1 137 . 1 . 1 14 14 GLY N N 15 103.90 0.1 . 1 . . . . . 30 GLY N . 50901 1 138 . 1 . 1 15 15 ASP H H 1 8.63 0.01 . 1 . . . . . 31 ASP H . 50901 1 139 . 1 . 1 15 15 ASP HA H 1 4.43 0.01 . 1 . . . . . 31 ASP HA . 50901 1 140 . 1 . 1 15 15 ASP HB2 H 1 2.76 0.01 . 1 . . . . . 31 ASP HB2 . 50901 1 141 . 1 . 1 15 15 ASP HB3 H 1 2.63 0.01 . 2 . . . . . 31 ASP HB3 . 50901 1 142 . 1 . 1 15 15 ASP CA C 13 56.2 0.1 . 1 . . . . . 31 ASP CA . 50901 1 143 . 1 . 1 15 15 ASP CB C 13 40.5 0.1 . 1 . . . . . 31 ASP CB . 50901 1 144 . 1 . 1 15 15 ASP N N 15 118.8 0.1 . 1 . . . . . 31 ASP N . 50901 1 145 . 1 . 1 16 16 ASP H H 1 8.80 0.01 . 1 . . . . . 32 ASP H . 50901 1 146 . 1 . 1 16 16 ASP HA H 1 4.72 0.01 . 1 . . . . . 32 ASP HA . 50901 1 147 . 1 . 1 16 16 ASP HB2 H 1 2.85 0.01 . 2 . . . . . 32 ASP HB2 . 50901 1 148 . 1 . 1 16 16 ASP HB3 H 1 2.68 0.01 . 2 . . . . . 32 ASP HB3 . 50901 1 149 . 1 . 1 16 16 ASP CA C 13 52.9 0.1 . 1 . . . . . 32 ASP CA . 50901 1 150 . 1 . 1 16 16 ASP CB C 13 39.3 0.1 . 1 . . . . . 32 ASP CB . 50901 1 151 . 1 . 1 16 16 ASP N N 15 115.7 0.1 . 1 . . . . . 32 ASP N . 50901 1 152 . 1 . 1 17 17 GLU H H 1 7.58 0.01 . 1 . . . . . 33 GLU H . 50901 1 153 . 1 . 1 17 17 GLU HA H 1 5.45 0.01 . 1 . . . . . 33 GLU HA . 50901 1 154 . 1 . 1 17 17 GLU HB2 H 1 2.78 0.01 . 2 . . . . . 33 GLU HB2 . 50901 1 155 . 1 . 1 17 17 GLU HB3 H 1 2.03 0.01 . 2 . . . . . 33 GLU HB3 . 50901 1 156 . 1 . 1 17 17 GLU HG2 H 1 2.23 0.01 . 2 . . . . . 33 GLU HG2 . 50901 1 157 . 1 . 1 17 17 GLU HG3 H 1 2.16 0.01 . 2 . . . . . 33 GLU HG3 . 50901 1 158 . 1 . 1 17 17 GLU CA C 13 54.9 0.1 . 1 . . . . . 33 GLU CA . 50901 1 159 . 1 . 1 17 17 GLU CB C 13 34.2 0.1 . 1 . . . . . 33 GLU CB . 50901 1 160 . 1 . 1 17 17 GLU CG C 13 36.10 0.1 . 1 . . . . . 33 GLU CG . 50901 1 161 . 1 . 1 17 17 GLU N N 15 120.0 0.1 . 1 . . . . . 33 GLU N . 50901 1 162 . 1 . 1 18 18 ILE H H 1 8.11 0.01 . 1 . . . . . 34 ILE H . 50901 1 163 . 1 . 1 18 18 ILE HA H 1 4.66 0.01 . 1 . . . . . 34 ILE HA . 50901 1 164 . 1 . 1 18 18 ILE HB H 1 2.04 0.01 . 1 . . . . . 34 ILE HB . 50901 1 165 . 1 . 1 18 18 ILE CA C 13 60 0.1 . 1 . . . . . 34 ILE CA . 50901 1 166 . 1 . 1 18 18 ILE CB C 13 40.9 0.1 . 1 . . . . . 34 ILE CB . 50901 1 167 . 1 . 1 18 18 ILE N N 15 112.1 0.1 . 1 . . . . . 34 ILE N . 50901 1 168 . 1 . 1 19 19 SER H H 1 6.99 0.01 . 1 . . . . . 35 SER H . 50901 1 169 . 1 . 1 19 19 SER HA H 1 4.96 0.01 . 1 . . . . . 35 SER HA . 50901 1 170 . 1 . 1 19 19 SER HB2 H 1 4.02 0.01 . 2 . . . . . 35 SER HB2 . 50901 1 171 . 1 . 1 19 19 SER HB3 H 1 3.52 0.01 . 2 . . . . . 35 SER HB3 . 50901 1 172 . 1 . 1 19 19 SER CA C 13 56.2 0.1 . 1 . . . . . 35 SER CA . 50901 1 173 . 1 . 1 19 19 SER CB C 13 66.1 0.1 . 1 . . . . . 35 SER CB . 50901 1 174 . 1 . 1 19 19 SER N N 15 108.9 0.1 . 1 . . . . . 35 SER N . 50901 1 175 . 1 . 1 20 20 PHE H H 1 8.58 0.01 . 1 . . . . . 36 PHE H . 50901 1 176 . 1 . 1 20 20 PHE HA H 1 4.73 0.01 . 1 . . . . . 36 PHE HA . 50901 1 177 . 1 . 1 20 20 PHE HB2 H 1 3.77 0.01 . 2 . . . . . 36 PHE HB2 . 50901 1 178 . 1 . 1 20 20 PHE HB3 H 1 3.17 0.01 . 2 . . . . . 36 PHE HB3 . 50901 1 179 . 1 . 1 20 20 PHE HD1 H 1 6.82 0.01 . 3 . . . . . 36 PHE HD1 . 50901 1 180 . 1 . 1 20 20 PHE HD2 H 1 6.82 0.01 . 3 . . . . . 36 PHE HD2 . 50901 1 181 . 1 . 1 20 20 PHE HE1 H 1 7.02 0.01 . 3 . . . . . 36 PHE HE1 . 50901 1 182 . 1 . 1 20 20 PHE HE2 H 1 7.02 0.01 . 3 . . . . . 36 PHE HE2 . 50901 1 183 . 1 . 1 20 20 PHE HZ H 1 6.68 0.01 . 1 . . . . . 36 PHE HZ . 50901 1 184 . 1 . 1 20 20 PHE CA C 13 55.52 0.1 . 1 . . . . . 36 PHE CA . 50901 1 185 . 1 . 1 20 20 PHE CB C 13 40.47 0.1 . 1 . . . . . 36 PHE CB . 50901 1 186 . 1 . 1 20 20 PHE N N 15 115.9 0.1 . 1 . . . . . 36 PHE N . 50901 1 187 . 1 . 1 21 21 ASP H H 1 9.46 0.01 . 1 . . . . . 37 ASP H . 50901 1 188 . 1 . 1 21 21 ASP HA H 1 5.17 0.01 . 1 . . . . . 37 ASP HA . 50901 1 189 . 1 . 1 21 21 ASP HB2 H 1 2.64 0.01 . 2 . . . . . 37 ASP HB2 . 50901 1 190 . 1 . 1 21 21 ASP HB3 H 1 2.27 0.01 . 2 . . . . . 37 ASP HB3 . 50901 1 191 . 1 . 1 21 21 ASP CA C 13 51.5 0.1 . 1 . . . . . 37 ASP CA . 50901 1 192 . 1 . 1 21 21 ASP CB C 13 41 0.1 . 1 . . . . . 37 ASP CB . 50901 1 193 . 1 . 1 21 21 ASP N N 15 121.0 0.1 . 1 . . . . . 37 ASP N . 50901 1 194 . 1 . 1 22 22 PRO HB2 H 1 1.93 0.01 . 2 . . . . . 38 PRO HB2 . 50901 1 195 . 1 . 1 22 22 PRO HB3 H 1 1.67 0.01 . 2 . . . . . 38 PRO HB3 . 50901 1 196 . 1 . 1 22 22 PRO HG2 H 1 2.15 0.01 . 2 . . . . . 38 PRO HG2 . 50901 1 197 . 1 . 1 22 22 PRO HG3 H 1 1.85 0.01 . 2 . . . . . 38 PRO HG3 . 50901 1 198 . 1 . 1 22 22 PRO HD2 H 1 3.67 0.01 . 2 . . . . . 38 PRO HD2 . 50901 1 199 . 1 . 1 22 22 PRO HD3 H 1 3.53 0.01 . 2 . . . . . 38 PRO HD3 . 50901 1 200 . 1 . 1 22 22 PRO CA C 13 63.75 0.1 . 1 . . . . . 38 PRO CA . 50901 1 201 . 1 . 1 22 22 PRO CB C 13 30.69 0.1 . 1 . . . . . 38 PRO CB . 50901 1 202 . 1 . 1 23 23 ASP H H 1 8.68 0.01 . 1 . . . . . 39 ASP H . 50901 1 203 . 1 . 1 23 23 ASP HA H 1 4.07 0.01 . 1 . . . . . 39 ASP HA . 50901 1 204 . 1 . 1 23 23 ASP HB2 H 1 3.28 0.01 . 2 . . . . . 39 ASP HB2 . 50901 1 205 . 1 . 1 23 23 ASP HB3 H 1 2.78 0.01 . 2 . . . . . 39 ASP HB3 . 50901 1 206 . 1 . 1 23 23 ASP CA C 13 57.1 0.1 . 1 . . . . . 39 ASP CA . 50901 1 207 . 1 . 1 23 23 ASP CB C 13 38.9 0.1 . 1 . . . . . 39 ASP CB . 50901 1 208 . 1 . 1 23 23 ASP N N 15 115.5 0.1 . 1 . . . . . 39 ASP N . 50901 1 209 . 1 . 1 24 24 ASP H H 1 7.95 0.01 . 1 . . . . . 40 ASP H . 50901 1 210 . 1 . 1 24 24 ASP HA H 1 4.58 0.01 . 1 . . . . . 40 ASP HA . 50901 1 211 . 1 . 1 24 24 ASP HB2 H 1 2.94 0.01 . 2 . . . . . 40 ASP HB2 . 50901 1 212 . 1 . 1 24 24 ASP HB3 H 1 2.34 0.01 . 2 . . . . . 40 ASP HB3 . 50901 1 213 . 1 . 1 24 24 ASP CA C 13 55.5 0.1 . 1 . . . . . 40 ASP CA . 50901 1 214 . 1 . 1 24 24 ASP CB C 13 41.5 0.1 . 1 . . . . . 40 ASP CB . 50901 1 215 . 1 . 1 24 24 ASP N N 15 121.6 0.1 . 1 . . . . . 40 ASP N . 50901 1 216 . 1 . 1 25 25 ILE H H 1 8.22 0.01 . 1 . . . . . 41 ILE H . 50901 1 217 . 1 . 1 25 25 ILE HA H 1 4.69 0.01 . 1 . . . . . 41 ILE HA . 50901 1 218 . 1 . 1 25 25 ILE HB H 1 1.78 0.01 . 1 . . . . . 41 ILE HB . 50901 1 219 . 1 . 1 25 25 ILE HG12 H 1 1.50 0.01 . 2 . . . . . 41 ILE HG12 . 50901 1 220 . 1 . 1 25 25 ILE HG13 H 1 1.24 0.01 . 2 . . . . . 41 ILE HG13 . 50901 1 221 . 1 . 1 25 25 ILE HG21 H 1 0.79 0.01 . 1 . . . . . 41 ILE MG . 50901 1 222 . 1 . 1 25 25 ILE HG22 H 1 0.79 0.01 . 1 . . . . . 41 ILE MG . 50901 1 223 . 1 . 1 25 25 ILE HG23 H 1 0.79 0.01 . 1 . . . . . 41 ILE MG . 50901 1 224 . 1 . 1 25 25 ILE HD11 H 1 0.74 0.01 . 1 . . . . . 41 ILE MD . 50901 1 225 . 1 . 1 25 25 ILE HD12 H 1 0.74 0.01 . 1 . . . . . 41 ILE MD . 50901 1 226 . 1 . 1 25 25 ILE HD13 H 1 0.74 0.01 . 1 . . . . . 41 ILE MD . 50901 1 227 . 1 . 1 25 25 ILE CA C 13 58.9 0.1 . 1 . . . . . 41 ILE CA . 50901 1 228 . 1 . 1 25 25 ILE CB C 13 38.5 0.1 . 1 . . . . . 41 ILE CB . 50901 1 229 . 1 . 1 25 25 ILE N N 15 118.6 0.1 . 1 . . . . . 41 ILE N . 50901 1 230 . 1 . 1 26 26 ILE H H 1 8.92 0.01 . 1 . . . . . 42 ILE H . 50901 1 231 . 1 . 1 26 26 ILE HG12 H 1 0.91 0.01 . 2 . . . . . 42 ILE HG12 . 50901 1 232 . 1 . 1 26 26 ILE HG13 H 1 0.30 0.01 . 2 . . . . . 42 ILE HG13 . 50901 1 233 . 1 . 1 26 26 ILE HG21 H 1 0.56 0.01 . 1 . . . . . 42 ILE MG . 50901 1 234 . 1 . 1 26 26 ILE HG22 H 1 0.56 0.01 . 1 . . . . . 42 ILE MG . 50901 1 235 . 1 . 1 26 26 ILE HG23 H 1 0.56 0.01 . 1 . . . . . 42 ILE MG . 50901 1 236 . 1 . 1 26 26 ILE HD11 H 1 -0.29 0.01 . 1 . . . . . 42 ILE MD . 50901 1 237 . 1 . 1 26 26 ILE HD12 H 1 -0.29 0.01 . 1 . . . . . 42 ILE MD . 50901 1 238 . 1 . 1 26 26 ILE HD13 H 1 -0.29 0.01 . 1 . . . . . 42 ILE MD . 50901 1 239 . 1 . 1 26 26 ILE CA C 13 60 0.1 . 1 . . . . . 42 ILE CA . 50901 1 240 . 1 . 1 26 26 ILE CB C 13 40.4 0.1 . 1 . . . . . 42 ILE CB . 50901 1 241 . 1 . 1 26 26 ILE N N 15 130.2 0.1 . 1 . . . . . 42 ILE N . 50901 1 242 . 1 . 1 27 27 THR H H 1 9.40 0.01 . 1 . . . . . 43 THR H . 50901 1 243 . 1 . 1 27 27 THR HA H 1 5.03 0.01 . 1 . . . . . 43 THR HA . 50901 1 244 . 1 . 1 27 27 THR HB H 1 4.56 0.01 . 1 . . . . . 43 THR HB . 50901 1 245 . 1 . 1 27 27 THR CA C 13 60 0.1 . 1 . . . . . 43 THR CA . 50901 1 246 . 1 . 1 27 27 THR CB C 13 71.1 0.1 . 1 . . . . . 43 THR CB . 50901 1 247 . 1 . 1 27 27 THR N N 15 114.8 0.1 . 1 . . . . . 43 THR N . 50901 1 248 . 1 . 1 28 28 ASN H H 1 8.86 0.01 . 1 . . . . . 44 ASN H . 50901 1 249 . 1 . 1 28 28 ASN HA H 1 4.28 0.01 . 1 . . . . . 44 ASN HA . 50901 1 250 . 1 . 1 28 28 ASN HB2 H 1 2.86 0.01 . 2 . . . . . 44 ASN HB2 . 50901 1 251 . 1 . 1 28 28 ASN HB3 H 1 2.70 0.01 . 2 . . . . . 44 ASN HB3 . 50901 1 252 . 1 . 1 28 28 ASN HD21 H 1 7.51 0.01 . 2 . . . . . 44 ASN HD21 . 50901 1 253 . 1 . 1 28 28 ASN HD22 H 1 6.91 0.01 . 2 . . . . . 44 ASN HD22 . 50901 1 254 . 1 . 1 28 28 ASN CA C 13 55 0.1 . 1 . . . . . 44 ASN CA . 50901 1 255 . 1 . 1 28 28 ASN CB C 13 37.2 0.1 . 1 . . . . . 44 ASN CB . 50901 1 256 . 1 . 1 28 28 ASN N N 15 115.2 0.1 . 1 . . . . . 44 ASN N . 50901 1 257 . 1 . 1 28 28 ASN ND2 N 15 111.7 0.1 . 1 . . . . . 44 ASN ND2 . 50901 1 258 . 1 . 1 29 29 ILE H H 1 8.52 0.01 . 1 . . . . . 45 ILE H . 50901 1 259 . 1 . 1 29 29 ILE HA H 1 4.75 0.01 . 1 . . . . . 45 ILE HA . 50901 1 260 . 1 . 1 29 29 ILE HG13 H 1 1.08 0.01 . 2 . . . . . 45 ILE HG13 . 50901 1 261 . 1 . 1 29 29 ILE HG21 H 1 0.54 0.01 . 1 . . . . . 45 ILE MG . 50901 1 262 . 1 . 1 29 29 ILE HG22 H 1 0.54 0.01 . 1 . . . . . 45 ILE MG . 50901 1 263 . 1 . 1 29 29 ILE HG23 H 1 0.54 0.01 . 1 . . . . . 45 ILE MG . 50901 1 264 . 1 . 1 29 29 ILE CA C 13 62.8 0.1 . 1 . . . . . 45 ILE CA . 50901 1 265 . 1 . 1 29 29 ILE CB C 13 38.1 0.1 . 1 . . . . . 45 ILE CB . 50901 1 266 . 1 . 1 29 29 ILE N N 15 116.4 0.1 . 1 . . . . . 45 ILE N . 50901 1 267 . 1 . 1 30 30 GLU H H 1 9.40 0.01 . 1 . . . . . 46 GLU H . 50901 1 268 . 1 . 1 30 30 GLU HA H 1 4.33 0.01 . 1 . . . . . 46 GLU HA . 50901 1 269 . 1 . 1 30 30 GLU HB2 H 1 1.98 0.01 . 2 . . . . . 46 GLU HB2 . 50901 1 270 . 1 . 1 30 30 GLU HB3 H 1 1.90 0.01 . 2 . . . . . 46 GLU HB3 . 50901 1 271 . 1 . 1 30 30 GLU HG2 H 1 2.29 0.01 . 2 . . . . . 46 GLU HG2 . 50901 1 272 . 1 . 1 30 30 GLU HG3 H 1 2.12 0.01 . 2 . . . . . 46 GLU HG3 . 50901 1 273 . 1 . 1 30 30 GLU CA C 13 54.2 0.1 . 1 . . . . . 46 GLU CA . 50901 1 274 . 1 . 1 30 30 GLU CB C 13 32.3 0.1 . 1 . . . . . 46 GLU CB . 50901 1 275 . 1 . 1 30 30 GLU N N 15 126.5 0.1 . 1 . . . . . 46 GLU N . 50901 1 276 . 1 . 1 31 31 MET H H 1 8.69 0.01 . 1 . . . . . 47 MET H . 50901 1 277 . 1 . 1 31 31 MET HA H 1 3.70 0.01 . 1 . . . . . 47 MET HA . 50901 1 278 . 1 . 1 31 31 MET HB2 H 1 1.62 0.01 . 2 . . . . . 47 MET HB2 . 50901 1 279 . 1 . 1 31 31 MET HB3 H 1 1.40 0.01 . 2 . . . . . 47 MET HB3 . 50901 1 280 . 1 . 1 31 31 MET HG2 H 1 1.46 0.01 . 2 . . . . . 47 MET HG2 . 50901 1 281 . 1 . 1 31 31 MET HG3 H 1 0.34 0.01 . 2 . . . . . 47 MET HG3 . 50901 1 282 . 1 . 1 31 31 MET CA C 13 55.1 0.1 . 1 . . . . . 47 MET CA . 50901 1 283 . 1 . 1 31 31 MET CB C 13 30 0.1 . 1 . . . . . 47 MET CB . 50901 1 284 . 1 . 1 31 31 MET N N 15 126.3 0.1 . 1 . . . . . 47 MET N . 50901 1 285 . 1 . 1 32 32 ILE H H 1 7.33 0.01 . 1 . . . . . 48 ILE H . 50901 1 286 . 1 . 1 32 32 ILE HA H 1 3.96 0.01 . 1 . . . . . 48 ILE HA . 50901 1 287 . 1 . 1 32 32 ILE HB H 1 2.17 0.01 . 1 . . . . . 48 ILE HB . 50901 1 288 . 1 . 1 32 32 ILE HG12 H 1 1.43 0.01 . 2 . . . . . 48 ILE HG12 . 50901 1 289 . 1 . 1 32 32 ILE HG13 H 1 1.19 0.01 . 2 . . . . . 48 ILE HG13 . 50901 1 290 . 1 . 1 32 32 ILE HG21 H 1 0.91 0.01 . 1 . . . . . 48 ILE MG . 50901 1 291 . 1 . 1 32 32 ILE HG22 H 1 0.91 0.01 . 1 . . . . . 48 ILE MG . 50901 1 292 . 1 . 1 32 32 ILE HG23 H 1 0.91 0.01 . 1 . . . . . 48 ILE MG . 50901 1 293 . 1 . 1 32 32 ILE HD11 H 1 0.74 0.01 . 1 . . . . . 48 ILE MD . 50901 1 294 . 1 . 1 32 32 ILE HD12 H 1 0.74 0.01 . 1 . . . . . 48 ILE MD . 50901 1 295 . 1 . 1 32 32 ILE HD13 H 1 0.74 0.01 . 1 . . . . . 48 ILE MD . 50901 1 296 . 1 . 1 32 32 ILE CA C 13 62.8 0.1 . 1 . . . . . 48 ILE CA . 50901 1 297 . 1 . 1 32 32 ILE CB C 13 37.6 0.1 . 1 . . . . . 48 ILE CB . 50901 1 298 . 1 . 1 32 32 ILE CG2 C 13 18.30 0.1 . 1 . . . . . 48 ILE CG2 . 50901 1 299 . 1 . 1 32 32 ILE CD1 C 13 12.70 0.1 . 1 . . . . . 48 ILE CD1 . 50901 1 300 . 1 . 1 32 32 ILE N N 15 121.5 0.1 . 1 . . . . . 48 ILE N . 50901 1 301 . 1 . 1 33 33 ASP H H 1 8.3 0.01 . 1 . . . . . 49 ASP H . 50901 1 302 . 1 . 1 33 33 ASP HA H 1 4.71 0.01 . 1 . . . . . 49 ASP HA . 50901 1 303 . 1 . 1 33 33 ASP HB2 H 1 3.05 0.01 . 2 . . . . . 49 ASP HB2 . 50901 1 304 . 1 . 1 33 33 ASP CA C 13 53.6 0.1 . 1 . . . . . 49 ASP CA . 50901 1 305 . 1 . 1 33 33 ASP CB C 13 42.9 0.1 . 1 . . . . . 49 ASP CB . 50901 1 306 . 1 . 1 33 33 ASP N N 15 119.6 0.1 . 1 . . . . . 49 ASP N . 50901 1 307 . 1 . 1 34 34 ASP H H 1 8.19 0.01 . 1 . . . . . 50 ASP H . 50901 1 308 . 1 . 1 34 34 ASP HA H 1 4.56 0.01 . 1 . . . . . 50 ASP HA . 50901 1 309 . 1 . 1 34 34 ASP HB2 H 1 2.68 0.01 . 2 . . . . . 50 ASP HB2 . 50901 1 310 . 1 . 1 34 34 ASP CA C 13 55.7 0.1 . 1 . . . . . 50 ASP CA . 50901 1 311 . 1 . 1 34 34 ASP CB C 13 40.5 0.1 . 1 . . . . . 50 ASP CB . 50901 1 312 . 1 . 1 34 34 ASP N N 15 115.6 0.1 . 1 . . . . . 50 ASP N . 50901 1 313 . 1 . 1 35 35 GLY H H 1 8.76 0.01 . 1 . . . . . 51 GLY H . 50901 1 314 . 1 . 1 35 35 GLY HA2 H 1 3.86 0.01 . 2 . . . . . 51 GLY HA2 . 50901 1 315 . 1 . 1 35 35 GLY HA3 H 1 3.67 0.01 . 2 . . . . . 51 GLY HA3 . 50901 1 316 . 1 . 1 35 35 GLY CA C 13 45.3 0.1 . 1 . . . . . 51 GLY CA . 50901 1 317 . 1 . 1 35 35 GLY N N 15 106.4 0.1 . 1 . . . . . 51 GLY N . 50901 1 318 . 1 . 1 36 36 TRP H H 1 8.15 0.01 . 1 . . . . . 52 TRP H . 50901 1 319 . 1 . 1 36 36 TRP HA H 1 4.63 0.01 . 1 . . . . . 52 TRP HA . 50901 1 320 . 1 . 1 36 36 TRP HB2 H 1 2.86 0.01 . 2 . . . . . 52 TRP HB2 . 50901 1 321 . 1 . 1 36 36 TRP HB3 H 1 2.87 0.01 . 2 . . . . . 52 TRP HB3 . 50901 1 322 . 1 . 1 36 36 TRP HD1 H 1 7.10 0.01 . 4 . . . . . 52 TRP HD1 . 50901 1 323 . 1 . 1 36 36 TRP HE1 H 1 9.57 0.01 . 1 . . . . . 52 TRP HE1 . 50901 1 324 . 1 . 1 36 36 TRP HE3 H 1 7.13 0.01 . 1 . . . . . 52 TRP HE3 . 50901 1 325 . 1 . 1 36 36 TRP HZ2 H 1 7.25 0.01 . 4 . . . . . 52 TRP HZ2 . 50901 1 326 . 1 . 1 36 36 TRP HZ3 H 1 6.49 0.01 . 4 . . . . . 52 TRP HZ3 . 50901 1 327 . 1 . 1 36 36 TRP HH2 H 1 7.22 0.01 . 1 . . . . . 52 TRP HH2 . 50901 1 328 . 1 . 1 36 36 TRP CA C 13 56.9 0.1 . 1 . . . . . 52 TRP CA . 50901 1 329 . 1 . 1 36 36 TRP CB C 13 31.1 0.1 . 1 . . . . . 52 TRP CB . 50901 1 330 . 1 . 1 36 36 TRP CD1 C 13 125.80 0.1 . 1 . . . . . 52 TRP CD1 . 50901 1 331 . 1 . 1 36 36 TRP CZ2 C 13 113.70 0.1 . 1 . . . . . 52 TRP CZ2 . 50901 1 332 . 1 . 1 36 36 TRP CH2 C 13 124.90 0.1 . 1 . . . . . 52 TRP CH2 . 50901 1 333 . 1 . 1 36 36 TRP N N 15 123.0 0.1 . 1 . . . . . 52 TRP N . 50901 1 334 . 1 . 1 36 36 TRP NE1 N 15 128.9 0.1 . 1 . . . . . 52 TRP NE1 . 50901 1 335 . 1 . 1 37 37 TRP H H 1 7.99 0.01 . 1 . . . . . 53 TRP H . 50901 1 336 . 1 . 1 37 37 TRP HA H 1 5.18 0.01 . 1 . . . . . 53 TRP HA . 50901 1 337 . 1 . 1 37 37 TRP HB2 H 1 2.84 0.01 . 2 . . . . . 53 TRP HB2 . 50901 1 338 . 1 . 1 37 37 TRP HB3 H 1 1.98 0.01 . 2 . . . . . 53 TRP HB3 . 50901 1 339 . 1 . 1 37 37 TRP HD1 H 1 7.58 0.01 . 4 . . . . . 53 TRP HD1 . 50901 1 340 . 1 . 1 37 37 TRP HE1 H 1 9.70 0.01 . 1 . . . . . 53 TRP HE1 . 50901 1 341 . 1 . 1 37 37 TRP HE3 H 1 7.34 0.01 . 1 . . . . . 53 TRP HE3 . 50901 1 342 . 1 . 1 37 37 TRP HZ2 H 1 7.40 0.01 . 4 . . . . . 53 TRP HZ2 . 50901 1 343 . 1 . 1 37 37 TRP HZ3 H 1 6.72 0.01 . 4 . . . . . 53 TRP HZ3 . 50901 1 344 . 1 . 1 37 37 TRP HH2 H 1 7.11 0.01 . 1 . . . . . 53 TRP HH2 . 50901 1 345 . 1 . 1 37 37 TRP CA C 13 52 0.1 . 1 . . . . . 53 TRP CA . 50901 1 346 . 1 . 1 37 37 TRP CB C 13 34.1 0.1 . 1 . . . . . 53 TRP CB . 50901 1 347 . 1 . 1 37 37 TRP CD1 C 13 124.00 0.1 . 1 . . . . . 53 TRP CD1 . 50901 1 348 . 1 . 1 37 37 TRP CZ2 C 13 114.6 0.1 . 1 . . . . . 53 TRP CZ2 . 50901 1 349 . 1 . 1 37 37 TRP CZ3 C 13 121 0.1 . 1 . . . . . 53 TRP CZ3 . 50901 1 350 . 1 . 1 37 37 TRP CH2 C 13 124.40 0.1 . 1 . . . . . 53 TRP CH2 . 50901 1 351 . 1 . 1 37 37 TRP N N 15 121.0 0.1 . 1 . . . . . 53 TRP N . 50901 1 352 . 1 . 1 37 37 TRP NE1 N 15 127.6 0.1 . 1 . . . . . 53 TRP NE1 . 50901 1 353 . 1 . 1 38 38 ARG H H 1 8.49 0.01 . 1 . . . . . 54 ARG H . 50901 1 354 . 1 . 1 38 38 ARG HA H 1 5.45 0.01 . 1 . . . . . 54 ARG HA . 50901 1 355 . 1 . 1 38 38 ARG HB2 H 1 1.62 0.01 . 2 . . . . . 54 ARG HB2 . 50901 1 356 . 1 . 1 38 38 ARG HB3 H 1 1.52 0.01 . 2 . . . . . 54 ARG HB3 . 50901 1 357 . 1 . 1 38 38 ARG HG2 H 1 1.38 0.01 . 2 . . . . . 54 ARG HG2 . 50901 1 358 . 1 . 1 38 38 ARG HG3 H 1 1.32 0.01 . 2 . . . . . 54 ARG HG3 . 50901 1 359 . 1 . 1 38 38 ARG HD2 H 1 3.01 0.01 . 2 . . . . . 54 ARG HD2 . 50901 1 360 . 1 . 1 38 38 ARG HD3 H 1 2.98 0.01 . 2 . . . . . 54 ARG HD3 . 50901 1 361 . 1 . 1 38 38 ARG CA C 13 54.2 0.1 . 1 . . . . . 54 ARG CA . 50901 1 362 . 1 . 1 38 38 ARG CB C 13 34.6 0.1 . 1 . . . . . 54 ARG CB . 50901 1 363 . 1 . 1 38 38 ARG N N 15 116.1 0.1 . 1 . . . . . 54 ARG N . 50901 1 364 . 1 . 1 39 39 GLY H H 1 8.79 0.01 . 1 . . . . . 55 GLY H . 50901 1 365 . 1 . 1 39 39 GLY HA2 H 1 4.52 0.01 . 2 . . . . . 55 GLY HA2 . 50901 1 366 . 1 . 1 39 39 GLY HA3 H 1 3.89 0.01 . 2 . . . . . 55 GLY HA3 . 50901 1 367 . 1 . 1 39 39 GLY CA C 13 45.7 0.1 . 1 . . . . . 55 GLY CA . 50901 1 368 . 1 . 1 39 39 GLY N N 15 108.0 0.1 . 1 . . . . . 55 GLY N . 50901 1 369 . 1 . 1 40 40 VAL H H 1 8.92 0.01 . 1 . . . . . 56 VAL H . 50901 1 370 . 1 . 1 40 40 VAL HA H 1 5.33 0.01 . 1 . . . . . 56 VAL HA . 50901 1 371 . 1 . 1 40 40 VAL HB H 1 1.96 0.01 . 1 . . . . . 56 VAL HB . 50901 1 372 . 1 . 1 40 40 VAL HG11 H 1 0.91 0.01 . 2 . . . . . 56 VAL HG1# . 50901 1 373 . 1 . 1 40 40 VAL HG12 H 1 0.91 0.01 . 2 . . . . . 56 VAL HG1# . 50901 1 374 . 1 . 1 40 40 VAL HG13 H 1 0.91 0.01 . 2 . . . . . 56 VAL HG1# . 50901 1 375 . 1 . 1 40 40 VAL HG21 H 1 0.74 0.01 . 1 . . . . . 56 VAL HG2# . 50901 1 376 . 1 . 1 40 40 VAL HG22 H 1 0.74 0.01 . 1 . . . . . 56 VAL HG2# . 50901 1 377 . 1 . 1 40 40 VAL HG23 H 1 0.74 0.01 . 1 . . . . . 56 VAL HG2# . 50901 1 378 . 1 . 1 40 40 VAL CA C 13 60.3 0.1 . 1 . . . . . 56 VAL CA . 50901 1 379 . 1 . 1 40 40 VAL CB C 13 32.9 0.1 . 1 . . . . . 56 VAL CB . 50901 1 380 . 1 . 1 40 40 VAL N N 15 119.0 0.1 . 1 . . . . . 56 VAL N . 50901 1 381 . 1 . 1 41 41 CYS H H 1 9.23 0.01 . 1 . . . . . 57 CYS H . 50901 1 382 . 1 . 1 41 41 CYS HA H 1 4.80 0.01 . 1 . . . . . 57 CYS HA . 50901 1 383 . 1 . 1 41 41 CYS HB2 H 1 2.82 0.01 . 2 . . . . . 57 CYS HB2 . 50901 1 384 . 1 . 1 41 41 CYS HB3 H 1 2.54 0.01 . 2 . . . . . 57 CYS HB3 . 50901 1 385 . 1 . 1 41 41 CYS CA C 13 58.8 0.1 . 1 . . . . . 57 CYS CA . 50901 1 386 . 1 . 1 41 41 CYS CB C 13 30.5 0.1 . 1 . . . . . 57 CYS CB . 50901 1 387 . 1 . 1 41 41 CYS N N 15 125.3 0.1 . 1 . . . . . 57 CYS N . 50901 1 388 . 1 . 1 42 42 LYS H H 1 9.88 0.01 . 1 . . . . . 58 LYS H . 50901 1 389 . 1 . 1 42 42 LYS HA H 1 3.95 0.01 . 1 . . . . . 58 LYS HA . 50901 1 390 . 1 . 1 42 42 LYS HB2 H 1 2.00 0.01 . 2 . . . . . 58 LYS HB2 . 50901 1 391 . 1 . 1 42 42 LYS HB3 H 1 2.00 0.01 . 2 . . . . . 58 LYS HB3 . 50901 1 392 . 1 . 1 42 42 LYS HG2 H 1 1.90 0.01 . 2 . . . . . 58 LYS HG2 . 50901 1 393 . 1 . 1 42 42 LYS HG3 H 1 1.51 0.01 . 2 . . . . . 58 LYS HG3 . 50901 1 394 . 1 . 1 42 42 LYS HD2 H 1 1.76 0.01 . 2 . . . . . 58 LYS HD2 . 50901 1 395 . 1 . 1 42 42 LYS HD3 H 1 1.74 0.01 . 2 . . . . . 58 LYS HD3 . 50901 1 396 . 1 . 1 42 42 LYS CA C 13 57.9 0.1 . 1 . . . . . 58 LYS CA . 50901 1 397 . 1 . 1 42 42 LYS CB C 13 29.2 0.1 . 1 . . . . . 58 LYS CB . 50901 1 398 . 1 . 1 42 42 LYS N N 15 131.2 0.1 . 1 . . . . . 58 LYS N . 50901 1 399 . 1 . 1 43 43 GLY H H 1 8.57 0.01 . 1 . . . . . 59 GLY H . 50901 1 400 . 1 . 1 43 43 GLY HA2 H 1 4.15 0.01 . 2 . . . . . 59 GLY HA2 . 50901 1 401 . 1 . 1 43 43 GLY HA3 H 1 3.57 0.01 . 2 . . . . . 59 GLY HA3 . 50901 1 402 . 1 . 1 43 43 GLY CA C 13 45.3 0.1 . 1 . . . . . 59 GLY CA . 50901 1 403 . 1 . 1 43 43 GLY N N 15 103.2 0.1 . 1 . . . . . 59 GLY N . 50901 1 404 . 1 . 1 44 44 ARG H H 1 7.79 0.01 . 1 . . . . . 60 ARG H . 50901 1 405 . 1 . 1 44 44 ARG HA H 1 4.73 0.01 . 1 . . . . . 60 ARG HA . 50901 1 406 . 1 . 1 44 44 ARG HB2 H 1 2.01 0.01 . 2 . . . . . 60 ARG HB2 . 50901 1 407 . 1 . 1 44 44 ARG HB3 H 1 1.91 0.01 . 2 . . . . . 60 ARG HB3 . 50901 1 408 . 1 . 1 44 44 ARG HG2 H 1 1.82 0.01 . 2 . . . . . 60 ARG HG2 . 50901 1 409 . 1 . 1 44 44 ARG HG3 H 1 1.66 0.01 . 2 . . . . . 60 ARG HG3 . 50901 1 410 . 1 . 1 44 44 ARG HD2 H 1 3.39 0.01 . 2 . . . . . 60 ARG HD2 . 50901 1 411 . 1 . 1 44 44 ARG HD3 H 1 3.33 0.01 . 2 . . . . . 60 ARG HD3 . 50901 1 412 . 1 . 1 44 44 ARG CA C 13 54.4 0.1 . 1 . . . . . 60 ARG CA . 50901 1 413 . 1 . 1 44 44 ARG CB C 13 32 0.1 . 1 . . . . . 60 ARG CB . 50901 1 414 . 1 . 1 44 44 ARG N N 15 121.0 0.1 . 1 . . . . . 60 ARG N . 50901 1 415 . 1 . 1 45 45 TYR H H 1 8.49 0.01 . 1 . . . . . 61 TYR H . 50901 1 416 . 1 . 1 45 45 TYR HA H 1 5.67 0.01 . 1 . . . . . 61 TYR HA . 50901 1 417 . 1 . 1 45 45 TYR HB2 H 1 2.96 0.01 . 2 . . . . . 61 TYR HB2 . 50901 1 418 . 1 . 1 45 45 TYR HB3 H 1 2.81 0.01 . 2 . . . . . 61 TYR HB3 . 50901 1 419 . 1 . 1 45 45 TYR HD1 H 1 7.00 0.01 . 3 . . . . . 61 TYR HD1 . 50901 1 420 . 1 . 1 45 45 TYR HD2 H 1 7.00 0.01 . 3 . . . . . 61 TYR HD2 . 50901 1 421 . 1 . 1 45 45 TYR HE1 H 1 6.75 0.01 . 3 . . . . . 61 TYR HE1 . 50901 1 422 . 1 . 1 45 45 TYR HE2 H 1 6.75 0.01 . 3 . . . . . 61 TYR HE2 . 50901 1 423 . 1 . 1 45 45 TYR CA C 13 54.8 0.1 . 1 . . . . . 61 TYR CA . 50901 1 424 . 1 . 1 45 45 TYR CB C 13 41.4 0.1 . 1 . . . . . 61 TYR CB . 50901 1 425 . 1 . 1 45 45 TYR N N 15 123.0 0.1 . 1 . . . . . 61 TYR N . 50901 1 426 . 1 . 1 46 46 GLY H H 1 8.53 0.01 . 1 . . . . . 62 GLY H . 50901 1 427 . 1 . 1 46 46 GLY HA2 H 1 4.01 0.01 . 2 . . . . . 62 GLY HA2 . 50901 1 428 . 1 . 1 46 46 GLY HA3 H 1 3.66 0.01 . 2 . . . . . 62 GLY HA3 . 50901 1 429 . 1 . 1 46 46 GLY CA C 13 45.3 0.1 . 1 . . . . . 62 GLY CA . 50901 1 430 . 1 . 1 47 47 LEU H H 1 8.96 0.01 . 1 . . . . . 63 LEU H . 50901 1 431 . 1 . 1 47 47 LEU HA H 1 5.41 0.01 . 1 . . . . . 63 LEU HA . 50901 1 432 . 1 . 1 47 47 LEU HB2 H 1 1.71 0.01 . 2 . . . . . 63 LEU HB2 . 50901 1 433 . 1 . 1 47 47 LEU HB3 H 1 1.65 0.01 . 2 . . . . . 63 LEU HB3 . 50901 1 434 . 1 . 1 47 47 LEU HD11 H 1 0.63 0.01 . 2 . . . . . 63 LEU MD1 . 50901 1 435 . 1 . 1 47 47 LEU HD12 H 1 0.63 0.01 . 2 . . . . . 63 LEU MD1 . 50901 1 436 . 1 . 1 47 47 LEU HD13 H 1 0.63 0.01 . 2 . . . . . 63 LEU MD1 . 50901 1 437 . 1 . 1 47 47 LEU HD21 H 1 0.70 0.01 . 2 . . . . . 63 LEU MD2 . 50901 1 438 . 1 . 1 47 47 LEU HD22 H 1 0.70 0.01 . 2 . . . . . 63 LEU MD2 . 50901 1 439 . 1 . 1 47 47 LEU HD23 H 1 0.70 0.01 . 2 . . . . . 63 LEU MD2 . 50901 1 440 . 1 . 1 47 47 LEU CA C 13 55.1 0.1 . 1 . . . . . 63 LEU CA . 50901 1 441 . 1 . 1 47 47 LEU CB C 13 45.9 0.1 . 1 . . . . . 63 LEU CB . 50901 1 442 . 1 . 1 47 47 LEU CD1 C 13 25.50 0.1 . 2 . . . . . 63 LEU CD1 . 50901 1 443 . 1 . 1 47 47 LEU CD2 C 13 24.40 0.1 . 2 . . . . . 63 LEU CD2 . 50901 1 444 . 1 . 1 47 47 LEU N N 15 120.3 0.1 . 1 . . . . . 63 LEU N . 50901 1 445 . 1 . 1 48 48 PHE H H 1 8.81 0.01 . 1 . . . . . 64 PHE H . 50901 1 446 . 1 . 1 48 48 PHE HA H 1 4.74 0.01 . 1 . . . . . 64 PHE HA . 50901 1 447 . 1 . 1 48 48 PHE HB3 H 1 2.90 0.01 . 2 . . . . . 64 PHE HB3 . 50901 1 448 . 1 . 1 48 48 PHE CA C 13 55.5 0.1 . 1 . . . . . 64 PHE CA . 50901 1 449 . 1 . 1 48 48 PHE CB C 13 38.8 0.1 . 1 . . . . . 64 PHE CB . 50901 1 450 . 1 . 1 48 48 PHE N N 15 112.8 0.1 . 1 . . . . . 64 PHE N . 50901 1 451 . 1 . 1 49 49 PRO HA H 1 3.30 0.01 . 1 . . . . . 65 PRO HA . 50901 1 452 . 1 . 1 49 49 PRO HB2 H 1 1.34 0.01 . 2 . . . . . 65 PRO HB2 . 50901 1 453 . 1 . 1 49 49 PRO HB3 H 1 0.66 0.01 . 2 . . . . . 65 PRO HB3 . 50901 1 454 . 1 . 1 49 49 PRO HG2 H 1 0.61 0.01 . 2 . . . . . 65 PRO HG2 . 50901 1 455 . 1 . 1 49 49 PRO HG3 H 1 0.15 0.01 . 2 . . . . . 65 PRO HG3 . 50901 1 456 . 1 . 1 49 49 PRO HD2 H 1 2.76 0.01 . 2 . . . . . 65 PRO HD2 . 50901 1 457 . 1 . 1 49 49 PRO HD3 H 1 2.20 0.01 . 2 . . . . . 65 PRO HD3 . 50901 1 458 . 1 . 1 49 49 PRO CA C 13 60.9 0.1 . 1 . . . . . 65 PRO CA . 50901 1 459 . 1 . 1 49 49 PRO CB C 13 30.3 0.1 . 1 . . . . . 65 PRO CB . 50901 1 460 . 1 . 1 49 49 PRO CG C 13 27.3 0.1 . 1 . . . . . 65 PRO CG . 50901 1 461 . 1 . 1 50 50 ALA H H 1 7.49 0.01 . 1 . . . . . 66 ALA H . 50901 1 462 . 1 . 1 50 50 ALA HA H 1 2.64 0.01 . 1 . . . . . 66 ALA HA . 50901 1 463 . 1 . 1 50 50 ALA HB1 H 1 -0.53 0.01 . 1 . . . . . 66 ALA MB . 50901 1 464 . 1 . 1 50 50 ALA HB2 H 1 -0.53 0.01 . 1 . . . . . 66 ALA MB . 50901 1 465 . 1 . 1 50 50 ALA HB3 H 1 -0.53 0.01 . 1 . . . . . 66 ALA MB . 50901 1 466 . 1 . 1 50 50 ALA CA C 13 54.4 0.1 . 1 . . . . . 66 ALA CA . 50901 1 467 . 1 . 1 50 50 ALA CB C 13 15.7 0.1 . 1 . . . . . 66 ALA CB . 50901 1 468 . 1 . 1 50 50 ALA N N 15 128.0 0.1 . 1 . . . . . 66 ALA N . 50901 1 469 . 1 . 1 51 51 ASN H H 1 8.01 0.01 . 1 . . . . . 67 ASN H . 50901 1 470 . 1 . 1 51 51 ASN HA H 1 4.44 0.01 . 1 . . . . . 67 ASN HA . 50901 1 471 . 1 . 1 51 51 ASN HB2 H 1 2.93 0.01 . 2 . . . . . 67 ASN HB2 . 50901 1 472 . 1 . 1 51 51 ASN HB3 H 1 2.63 0.01 . 2 . . . . . 67 ASN HB3 . 50901 1 473 . 1 . 1 51 51 ASN HD21 H 1 7.38 0.01 . 2 . . . . . 67 ASN HD21 . 50901 1 474 . 1 . 1 51 51 ASN HD22 H 1 6.66 0.01 . 2 . . . . . 67 ASN HD22 . 50901 1 475 . 1 . 1 51 51 ASN CA C 13 53.1 0.1 . 1 . . . . . 67 ASN CA . 50901 1 476 . 1 . 1 51 51 ASN CB C 13 35.8 0.1 . 1 . . . . . 67 ASN CB . 50901 1 477 . 1 . 1 51 51 ASN N N 15 108.6 0.1 . 1 . . . . . 67 ASN N . 50901 1 478 . 1 . 1 51 51 ASN ND2 N 15 109.8 0.1 . 1 . . . . . 67 ASN ND2 . 50901 1 479 . 1 . 1 52 52 TYR H H 1 7.78 0.01 . 1 . . . . . 68 TYR H . 50901 1 480 . 1 . 1 52 52 TYR HA H 1 4.73 0.01 . 1 . . . . . 68 TYR HA . 50901 1 481 . 1 . 1 52 52 TYR HB2 H 1 3.63 0.01 . 2 . . . . . 68 TYR HB2 . 50901 1 482 . 1 . 1 52 52 TYR HB3 H 1 3.43 0.01 . 2 . . . . . 68 TYR HB3 . 50901 1 483 . 1 . 1 52 52 TYR HD1 H 1 7.13 0.01 . 3 . . . . . 68 TYR HD1 . 50901 1 484 . 1 . 1 52 52 TYR HD2 H 1 7.13 0.01 . 3 . . . . . 68 TYR HD2 . 50901 1 485 . 1 . 1 52 52 TYR HE1 H 1 6.85 0.01 . 3 . . . . . 68 TYR HE1 . 50901 1 486 . 1 . 1 52 52 TYR HE2 H 1 6.85 0.01 . 3 . . . . . 68 TYR HE2 . 50901 1 487 . 1 . 1 52 52 TYR CA C 13 58.1 0.1 . 1 . . . . . 68 TYR CA . 50901 1 488 . 1 . 1 52 52 TYR CB C 13 37.7 0.1 . 1 . . . . . 68 TYR CB . 50901 1 489 . 1 . 1 52 52 TYR CD1 C 13 131.90 0.1 . 3 . . . . . 68 TYR CD1 . 50901 1 490 . 1 . 1 52 52 TYR CD2 C 13 131.90 0.1 . 3 . . . . . 68 TYR CD2 . 50901 1 491 . 1 . 1 52 52 TYR CE1 C 13 118.60 0.1 . 3 . . . . . 68 TYR CE1 . 50901 1 492 . 1 . 1 52 52 TYR CE2 C 13 118.60 0.1 . 3 . . . . . 68 TYR CE2 . 50901 1 493 . 1 . 1 52 52 TYR N N 15 119.5 0.1 . 1 . . . . . 68 TYR N . 50901 1 494 . 1 . 1 53 53 VAL H H 1 7.35 0.01 . 1 . . . . . 69 VAL H . 50901 1 495 . 1 . 1 53 53 VAL HA H 1 5.10 0.01 . 1 . . . . . 69 VAL HA . 50901 1 496 . 1 . 1 53 53 VAL HB H 1 1.72 0.01 . 1 . . . . . 69 VAL HB . 50901 1 497 . 1 . 1 53 53 VAL HG11 H 1 0.30 0.01 . 2 . . . . . 69 VAL HG1# . 50901 1 498 . 1 . 1 53 53 VAL HG12 H 1 0.30 0.01 . 2 . . . . . 69 VAL HG1# . 50901 1 499 . 1 . 1 53 53 VAL HG13 H 1 0.30 0.01 . 2 . . . . . 69 VAL HG1# . 50901 1 500 . 1 . 1 53 53 VAL HG21 H 1 0.86 0.01 . 1 . . . . . 69 VAL HG2# . 50901 1 501 . 1 . 1 53 53 VAL HG22 H 1 0.86 0.01 . 1 . . . . . 69 VAL HG2# . 50901 1 502 . 1 . 1 53 53 VAL HG23 H 1 0.86 0.01 . 1 . . . . . 69 VAL HG2# . 50901 1 503 . 1 . 1 53 53 VAL CA C 13 58.2 0.1 . 1 . . . . . 69 VAL CA . 50901 1 504 . 1 . 1 53 53 VAL CB C 13 34.5 0.1 . 1 . . . . . 69 VAL CB . 50901 1 505 . 1 . 1 53 53 VAL N N 15 109.6 0.1 . 1 . . . . . 69 VAL N . 50901 1 506 . 1 . 1 54 54 GLU H H 1 8.81 0.01 . 1 . . . . . 70 GLU H . 50901 1 507 . 1 . 1 54 54 GLU HA H 1 4.80 0.01 . 1 . . . . . 70 GLU HA . 50901 1 508 . 1 . 1 54 54 GLU HB2 H 1 1.92 0.01 . 2 . . . . . 70 GLU HB2 . 50901 1 509 . 1 . 1 54 54 GLU HB3 H 1 1.83 0.01 . 2 . . . . . 70 GLU HB3 . 50901 1 510 . 1 . 1 54 54 GLU HG2 H 1 2.20 0.01 . 2 . . . . . 70 GLU HG2 . 50901 1 511 . 1 . 1 54 54 GLU HG3 H 1 2.15 0.01 . 2 . . . . . 70 GLU HG3 . 50901 1 512 . 1 . 1 54 54 GLU CA C 13 54.2 0.1 . 1 . . . . . 70 GLU CA . 50901 1 513 . 1 . 1 54 54 GLU CB C 13 33.2 0.1 . 1 . . . . . 70 GLU CB . 50901 1 514 . 1 . 1 54 54 GLU N N 15 120.2 0.1 . 1 . . . . . 70 GLU N . 50901 1 515 . 1 . 1 55 55 LEU H H 1 9.00 0.01 . 1 . . . . . 71 LEU H . 50901 1 516 . 1 . 1 55 55 LEU HA H 1 4.34 0.01 . 1 . . . . . 71 LEU HA . 50901 1 517 . 1 . 1 55 55 LEU HB2 H 1 1.81 0.01 . 2 . . . . . 71 LEU HB2 . 50901 1 518 . 1 . 1 55 55 LEU HB3 H 1 1.51 0.01 . 2 . . . . . 71 LEU HB3 . 50901 1 519 . 1 . 1 55 55 LEU HG H 1 1.27 0.01 . 1 . . . . . 71 LEU HG . 50901 1 520 . 1 . 1 55 55 LEU HD11 H 1 0.99 0.01 . 2 . . . . . 71 LEU MD1 . 50901 1 521 . 1 . 1 55 55 LEU HD12 H 1 0.99 0.01 . 2 . . . . . 71 LEU MD1 . 50901 1 522 . 1 . 1 55 55 LEU HD13 H 1 0.99 0.01 . 2 . . . . . 71 LEU MD1 . 50901 1 523 . 1 . 1 55 55 LEU HD21 H 1 0.82 0.01 . 2 . . . . . 71 LEU MD2 . 50901 1 524 . 1 . 1 55 55 LEU HD22 H 1 0.82 0.01 . 2 . . . . . 71 LEU MD2 . 50901 1 525 . 1 . 1 55 55 LEU HD23 H 1 0.82 0.01 . 2 . . . . . 71 LEU MD2 . 50901 1 526 . 1 . 1 55 55 LEU CA C 13 56 0.1 . 1 . . . . . 71 LEU CA . 50901 1 527 . 1 . 1 55 55 LEU CB C 13 42.6 0.1 . 1 . . . . . 71 LEU CB . 50901 1 528 . 1 . 1 55 55 LEU N N 15 127.2 0.1 . 1 . . . . . 71 LEU N . 50901 1 529 . 1 . 1 56 56 ARG H H 1 8.47 0.01 . 1 . . . . . 72 ARG H . 50901 1 530 . 1 . 1 56 56 ARG HA H 1 4.46 0.01 . 1 . . . . . 72 ARG HA . 50901 1 531 . 1 . 1 56 56 ARG HB2 H 1 1.77 0.01 . 2 . . . . . 72 ARG HB2 . 50901 1 532 . 1 . 1 56 56 ARG HB3 H 1 1.76 0.01 . 2 . . . . . 72 ARG HB3 . 50901 1 533 . 1 . 1 56 56 ARG HD2 H 1 3.07 0.01 . 2 . . . . . 72 ARG HD2 . 50901 1 534 . 1 . 1 56 56 ARG HD3 H 1 3.07 0.01 . 2 . . . . . 72 ARG HD3 . 50901 1 535 . 1 . 1 56 56 ARG HE H 1 7.24 0.01 . 1 . . . . . 72 ARG HE . 50901 1 536 . 1 . 1 56 56 ARG CA C 13 57.2 0.1 . 1 . . . . . 72 ARG CA . 50901 1 537 . 1 . 1 56 56 ARG CB C 13 30.8 0.1 . 1 . . . . . 72 ARG CB . 50901 1 538 . 1 . 1 56 56 ARG N N 15 123.0 0.1 . 1 . . . . . 72 ARG N . 50901 1 539 . 1 . 1 57 57 GLN H H 1 8.24 0.01 . 1 . . . . . 73 GLN H . 50901 1 540 . 1 . 1 57 57 GLN HE21 H 1 7.58 0.01 . 2 . . . . . 73 GLN HE21 . 50901 1 541 . 1 . 1 57 57 GLN HE22 H 1 6.80 0.01 . 2 . . . . . 73 GLN HE22 . 50901 1 542 . 1 . 1 57 57 GLN CA C 13 55.6 0.1 . 1 . . . . . 73 GLN CA . 50901 1 543 . 1 . 1 57 57 GLN CB C 13 30.4 0.1 . 1 . . . . . 73 GLN CB . 50901 1 544 . 1 . 1 57 57 GLN N N 15 127.5 0.1 . 1 . . . . . 73 GLN N . 50901 1 545 . 1 . 1 57 57 GLN NE2 N 15 112.4 0.1 . 1 . . . . . 73 GLN NE2 . 50901 1 546 . 2 . 2 1 1 THR HA H 1 3.98 0.01 . 1 . . . . . 202 THR HA . 50901 1 547 . 2 . 2 1 1 THR HB H 1 3.60 0.01 . 1 . . . . . 202 THR HB . 50901 1 548 . 2 . 2 1 1 THR HG21 H 1 1.17 0.01 . 1 . . . . . 202 THR MG . 50901 1 549 . 2 . 2 1 1 THR HG22 H 1 1.17 0.01 . 1 . . . . . 202 THR MG . 50901 1 550 . 2 . 2 1 1 THR HG23 H 1 1.17 0.01 . 1 . . . . . 202 THR MG . 50901 1 551 . 2 . 2 2 2 ALA HA H 1 4.28 0.01 . 1 . . . . . 203 ALA HA . 50901 1 552 . 2 . 2 2 2 ALA HB1 H 1 1.26 0.01 . 1 . . . . . 203 ALA MB . 50901 1 553 . 2 . 2 2 2 ALA HB2 H 1 1.26 0.01 . 1 . . . . . 203 ALA MB . 50901 1 554 . 2 . 2 2 2 ALA HB3 H 1 1.26 0.01 . 1 . . . . . 203 ALA MB . 50901 1 555 . 2 . 2 3 3 PHE H H 1 8.27 0.01 . 1 . . . . . 204 PHE H . 50901 1 556 . 2 . 2 3 3 PHE HA H 1 4.50 0.01 . 1 . . . . . 204 PHE HA . 50901 1 557 . 2 . 2 3 3 PHE HB2 H 1 3.04 0.01 . 2 . . . . . 204 PHE HB2 . 50901 1 558 . 2 . 2 3 3 PHE HB3 H 1 2.99 0.01 . 2 . . . . . 204 PHE HB3 . 50901 1 559 . 2 . 2 3 3 PHE HD1 H 1 7.18 0.01 . 3 . . . . . 204 PHE HD1 . 50901 1 560 . 2 . 2 3 3 PHE HD2 H 1 7.18 0.01 . 3 . . . . . 204 PHE HD2 . 50901 1 561 . 2 . 2 3 3 PHE HE1 H 1 7.18 0.01 . 3 . . . . . 204 PHE HE1 . 50901 1 562 . 2 . 2 3 3 PHE HE2 H 1 7.18 0.01 . 3 . . . . . 204 PHE HE2 . 50901 1 563 . 2 . 2 3 3 PHE HZ H 1 7.18 0.01 . 1 . . . . . 204 PHE HZ . 50901 1 564 . 2 . 2 4 4 GLN H H 1 8.10 0.01 . 1 . . . . . 205 GLN H . 50901 1 565 . 2 . 2 4 4 GLN HA H 1 4.26 0.01 . 1 . . . . . 205 GLN HA . 50901 1 566 . 2 . 2 4 4 GLN HB2 H 1 1.97 0.01 . 2 . . . . . 205 GLN HB2 . 50901 1 567 . 2 . 2 4 4 GLN HB3 H 1 1.85 0.01 . 2 . . . . . 205 GLN HB3 . 50901 1 568 . 2 . 2 4 4 GLN HG2 H 1 2.21 0.01 . 2 . . . . . 205 GLN HG2 . 50901 1 569 . 2 . 2 4 4 GLN HG3 H 1 2.21 0.01 . 2 . . . . . 205 GLN HG3 . 50901 1 570 . 2 . 2 5 5 GLU H H 1 8.30 0.01 . 1 . . . . . 206 GLU H . 50901 1 571 . 2 . 2 5 5 GLU HA H 1 4.45 0.01 . 1 . . . . . 206 GLU HA . 50901 1 572 . 2 . 2 5 5 GLU HB2 H 1 1.95 0.01 . 2 . . . . . 206 GLU HB2 . 50901 1 573 . 2 . 2 5 5 GLU HB3 H 1 1.83 0.01 . 2 . . . . . 206 GLU HB3 . 50901 1 574 . 2 . 2 5 5 GLU HG2 H 1 2.25 0.01 . 2 . . . . . 206 GLU HG2 . 50901 1 575 . 2 . 2 5 5 GLU HG3 H 1 2.25 0.01 . 2 . . . . . 206 GLU HG3 . 50901 1 576 . 2 . 2 6 6 PRO HD2 H 1 3.79 0.01 . 2 . . . . . 207 PRO HD2 . 50901 1 577 . 2 . 2 6 6 PRO HD3 H 1 3.63 0.01 . 2 . . . . . 207 PRO HD3 . 50901 1 578 . 2 . 2 7 7 PRO HA H 1 4.54 0.01 . 1 . . . . . 208 PRO HA . 50901 1 579 . 2 . 2 7 7 PRO HB2 H 1 2.16 0.01 . 2 . . . . . 208 PRO HB2 . 50901 1 580 . 2 . 2 7 7 PRO HB3 H 1 1.74 0.01 . 2 . . . . . 208 PRO HB3 . 50901 1 581 . 2 . 2 8 8 PRO HA H 1 4.36 0.01 . 1 . . . . . 209 PRO HA . 50901 1 582 . 2 . 2 8 8 PRO HB2 H 1 2.21 0.01 . 2 . . . . . 209 PRO HB2 . 50901 1 583 . 2 . 2 8 8 PRO HB3 H 1 1.75 0.01 . 2 . . . . . 209 PRO HB3 . 50901 1 584 . 2 . 2 8 8 PRO HG2 H 1 1.94 0.01 . 2 . . . . . 209 PRO HG2 . 50901 1 585 . 2 . 2 8 8 PRO HG3 H 1 1.94 0.01 . 2 . . . . . 209 PRO HG3 . 50901 1 586 . 2 . 2 8 8 PRO HD2 H 1 3.69 0.01 . 2 . . . . . 209 PRO HD2 . 50901 1 587 . 2 . 2 8 8 PRO HD3 H 1 3.45 0.01 . 2 . . . . . 209 PRO HD3 . 50901 1 588 . 2 . 2 9 9 LYS H H 1 8.48 0.01 . 1 . . . . . 210 LYS H . 50901 1 589 . 2 . 2 9 9 LYS HA H 1 4.25 0.01 . 1 . . . . . 210 LYS HA . 50901 1 590 . 2 . 2 9 9 LYS HB2 H 1 1.59 0.01 . 2 . . . . . 210 LYS HB2 . 50901 1 591 . 2 . 2 9 9 LYS HB3 H 1 1.59 0.01 . 2 . . . . . 210 LYS HB3 . 50901 1 592 . 2 . 2 9 9 LYS HG2 H 1 1.35 0.01 . 2 . . . . . 210 LYS HG2 . 50901 1 593 . 2 . 2 9 9 LYS HG3 H 1 1.29 0.01 . 2 . . . . . 210 LYS HG3 . 50901 1 594 . 2 . 2 9 9 LYS HD2 H 1 1.66 0.01 . 2 . . . . . 210 LYS HD2 . 50901 1 595 . 2 . 2 9 9 LYS HD3 H 1 1.66 0.01 . 2 . . . . . 210 LYS HD3 . 50901 1 596 . 2 . 2 9 9 LYS HE2 H 1 3.02 0.01 . 2 . . . . . 210 LYS HE2 . 50901 1 597 . 2 . 2 9 9 LYS HE3 H 1 3.02 0.01 . 2 . . . . . 210 LYS HE3 . 50901 1 598 . 2 . 2 10 10 PRO HA H 1 4.45 0.01 . 1 . . . . . 211 PRO HA . 50901 1 599 . 2 . 2 10 10 PRO HB2 H 1 2.21 0.01 . 2 . . . . . 211 PRO HB2 . 50901 1 600 . 2 . 2 10 10 PRO HB3 H 1 2.21 0.01 . 2 . . . . . 211 PRO HB3 . 50901 1 601 . 2 . 2 10 10 PRO HG2 H 1 1.81 0.01 . 2 . . . . . 211 PRO HG2 . 50901 1 602 . 2 . 2 10 10 PRO HG3 H 1 1.69 0.01 . 2 . . . . . 211 PRO HG3 . 50901 1 603 . 2 . 2 10 10 PRO HD2 H 1 3.62 0.01 . 2 . . . . . 211 PRO HD2 . 50901 1 604 . 2 . 2 10 10 PRO HD3 H 1 3.62 0.01 . 2 . . . . . 211 PRO HD3 . 50901 1 605 . 2 . 2 11 11 SER H H 1 8.55 0.01 . 1 . . . . . 212 SER H . 50901 1 606 . 2 . 2 11 11 SER HA H 1 4.34 0.01 . 1 . . . . . 212 SER HA . 50901 1 607 . 2 . 2 11 11 SER HB2 H 1 3.79 0.01 . 2 . . . . . 212 SER HB2 . 50901 1 608 . 2 . 2 11 11 SER HB3 H 1 3.79 0.01 . 2 . . . . . 212 SER HB3 . 50901 1 609 . 2 . 2 12 12 ARG H H 1 8.38 0.01 . 1 . . . . . 213 ARG H . 50901 1 610 . 2 . 2 12 12 ARG HA H 1 4.26 0.01 . 1 . . . . . 213 ARG HA . 50901 1 611 . 2 . 2 12 12 ARG HB2 H 1 1.46 0.01 . 2 . . . . . 213 ARG HB2 . 50901 1 612 . 2 . 2 12 12 ARG HB3 H 1 1.46 0.01 . 2 . . . . . 213 ARG HB3 . 50901 1 613 . 2 . 2 12 12 ARG HG2 H 1 1.22 0.01 . 2 . . . . . 213 ARG HG2 . 50901 1 614 . 2 . 2 12 12 ARG HG3 H 1 1.22 0.01 . 2 . . . . . 213 ARG HG3 . 50901 1 615 . 2 . 2 13 13 PRO HA H 1 4.32 0.01 . 1 . . . . . 214 PRO HA . 50901 1 616 . 2 . 2 13 13 PRO HB2 H 1 2.17 0.01 . 2 . . . . . 214 PRO HB2 . 50901 1 617 . 2 . 2 13 13 PRO HB3 H 1 1.71 0.01 . 2 . . . . . 214 PRO HB3 . 50901 1 618 . 2 . 2 13 13 PRO HG2 H 1 1.82 0.01 . 2 . . . . . 214 PRO HG2 . 50901 1 619 . 2 . 2 13 13 PRO HG3 H 1 1.82 0.01 . 2 . . . . . 214 PRO HG3 . 50901 1 620 . 2 . 2 13 13 PRO HD2 H 1 3.53 0.01 . 2 . . . . . 214 PRO HD2 . 50901 1 621 . 2 . 2 13 13 PRO HD3 H 1 3.25 0.01 . 2 . . . . . 214 PRO HD3 . 50901 1 622 . 2 . 2 14 14 LYS H H 1 8.40 0.01 . 1 . . . . . 215 LYS H . 50901 1 623 . 2 . 2 14 14 LYS HA H 1 4.05 0.01 . 1 . . . . . 215 LYS HA . 50901 1 624 . 2 . 2 14 14 LYS HB2 H 1 1.61 0.01 . 2 . . . . . 215 LYS HB2 . 50901 1 625 . 2 . 2 14 14 LYS HB3 H 1 1.61 0.01 . 2 . . . . . 215 LYS HB3 . 50901 1 626 . 2 . 2 14 14 LYS HG2 H 1 1.31 0.01 . 2 . . . . . 215 LYS HG2 . 50901 1 627 . 2 . 2 14 14 LYS HG3 H 1 1.24 0.01 . 2 . . . . . 215 LYS HG3 . 50901 1 628 . 2 . 2 14 14 LYS HE2 H 1 2.89 0.01 . 2 . . . . . 215 LYS HE2 . 50901 1 629 . 2 . 2 14 14 LYS HE3 H 1 2.89 0.01 . 2 . . . . . 215 LYS HE3 . 50901 1 630 . 2 . 2 15 15 TYR H H 1 8.05 0.01 . 1 . . . . . 216 TYR H . 50901 1 631 . 2 . 2 15 15 TYR HA H 1 4.45 0.01 . 1 . . . . . 216 TYR HA . 50901 1 632 . 2 . 2 15 15 TYR HB2 H 1 2.89 0.01 . 2 . . . . . 216 TYR HB2 . 50901 1 633 . 2 . 2 15 15 TYR HB3 H 1 2.80 0.01 . 2 . . . . . 216 TYR HB3 . 50901 1 634 . 2 . 2 15 15 TYR HD1 H 1 6.99 0.01 . 3 . . . . . 216 TYR HD1 . 50901 1 635 . 2 . 2 15 15 TYR HD2 H 1 6.99 0.01 . 3 . . . . . 216 TYR HD2 . 50901 1 636 . 2 . 2 15 15 TYR HE1 H 1 6.70 0.01 . 3 . . . . . 216 TYR HE1 . 50901 1 637 . 2 . 2 15 15 TYR HE2 H 1 6.70 0.01 . 3 . . . . . 216 TYR HE2 . 50901 1 638 . 2 . 2 16 16 ARG H H 1 7.96 0.01 . 1 . . . . . 217 ARG H . 50901 1 639 . 2 . 2 16 16 ARG HA H 1 4.45 0.01 . 1 . . . . . 217 ARG HA . 50901 1 640 . 2 . 2 16 16 ARG HB2 H 1 1.63 0.01 . 2 . . . . . 217 ARG HB2 . 50901 1 641 . 2 . 2 16 16 ARG HB3 H 1 1.47 0.01 . 2 . . . . . 217 ARG HB3 . 50901 1 642 . 2 . 2 16 16 ARG HD2 H 1 3.03 0.01 . 2 . . . . . 217 ARG HD2 . 50901 1 643 . 2 . 2 16 16 ARG HD3 H 1 3.03 0.01 . 2 . . . . . 217 ARG HD3 . 50901 1 644 . 2 . 2 17 17 PRO HA H 1 4.51 0.01 . 1 . . . . . 218 PRO HA . 50901 1 645 . 2 . 2 17 17 PRO HB2 H 1 2.28 0.01 . 2 . . . . . 218 PRO HB2 . 50901 1 646 . 2 . 2 17 17 PRO HB3 H 1 1.85 0.01 . 2 . . . . . 218 PRO HB3 . 50901 1 647 . 2 . 2 17 17 PRO HD2 H 1 3.46 0.01 . 2 . . . . . 218 PRO HD2 . 50901 1 648 . 2 . 2 17 17 PRO HD3 H 1 3.46 0.01 . 2 . . . . . 218 PRO HD3 . 50901 1 649 . 2 . 2 18 18 PRO HA H 1 4.56 0.01 . 1 . . . . . 219 PRO HA . 50901 1 650 . 2 . 2 18 18 PRO HB2 H 1 2.24 0.01 . 2 . . . . . 219 PRO HB2 . 50901 1 651 . 2 . 2 18 18 PRO HB3 H 1 1.93 0.01 . 2 . . . . . 219 PRO HB3 . 50901 1 652 . 2 . 2 18 18 PRO HD2 H 1 3.77 0.01 . 2 . . . . . 219 PRO HD2 . 50901 1 653 . 2 . 2 18 18 PRO HD3 H 1 3.57 0.01 . 2 . . . . . 219 PRO HD3 . 50901 1 654 . 2 . 2 19 19 PRO HA H 1 4.16 0.01 . 1 . . . . . 220 PRO HA . 50901 1 655 . 2 . 2 19 19 PRO HB2 H 1 2.14 0.01 . 2 . . . . . 220 PRO HB2 . 50901 1 656 . 2 . 2 19 19 PRO HB3 H 1 1.83 0.01 . 2 . . . . . 220 PRO HB3 . 50901 1 657 . 2 . 2 19 19 PRO HG2 H 1 1.90 0.01 . 2 . . . . . 220 PRO HG2 . 50901 1 658 . 2 . 2 19 19 PRO HG3 H 1 1.90 0.01 . 2 . . . . . 220 PRO HG3 . 50901 1 659 . 2 . 2 19 19 PRO HD2 H 1 3.65 0.01 . 2 . . . . . 220 PRO HD2 . 50901 1 660 . 2 . 2 19 19 PRO HD3 H 1 3.54 0.01 . 2 . . . . . 220 PRO HD3 . 50901 1 stop_ save_