data_10122 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 10122 _Entry.Title ; Solution structure of the second SH3 domain of human intersectin 2 (KIAA1256) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-04-02 _Entry.Accession_date 2007-04-03 _Entry.Last_release_date 2008-09-02 _Entry.Original_release_date 2008-09-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version production.3.0.2.8 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 N. Nameki . . . 10122 2 S. Koshiba . . . 10122 3 N. Tochio . . . 10122 4 N. Kobayashi . . . 10122 5 M. Inoue . . . 10122 6 T. Kigawa . . . 10122 7 S. Yokoyama . . . 10122 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'Protein 3000 Project' 'Protein Research Group, RIKEN Genomic Sciences Center' 'RIKEN GSC' 10122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 10122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 313 10122 '15N chemical shifts' 78 10122 '1H chemical shifts' 482 10122 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 . . 2008-09-02 2007-04-02 original author . 10122 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1J3T 'BMRB Entry Tracking System' 10122 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 10122 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of the second SH3 domain of human intersectin 2 (KIAA1256)' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Nameki . . . 10122 1 2 S. Koshiba . . . 10122 1 3 N. Tochio . . . 10122 1 4 N. Kobayashi . . . 10122 1 5 M. Inoue . . . 10122 1 6 T. Kigawa . . . 10122 1 7 S. Yokoyama . . . 10122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 10122 _Assembly.ID 1 _Assembly.Name 'Intersectin 2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'Intersectin 2' 1 $entity_1 A . yes native no no . . . 10122 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1J3T . . 'solution NMR' . . . 10122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 10122 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SH3 domain' _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 ; GSSGSSGVENLKAQALCSWT AKKDNHLNFSKHDIITVLEQ QENWWFGEVHGGRGWFPKSY VKIIPGSESGPSSG ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1J3T . "Solution Structure Of The Second Sh3 Domain Of Human Intersectin 2 (Kiaa1256)" . . . . . 100.00 74 100.00 100.00 3.40e-45 . . . . 10122 1 2 no REF XP_007110328 . "PREDICTED: intersectin-2-like [Physeter catodon]" . . . . . 82.43 964 100.00 100.00 3.30e-35 . . . . 10122 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SH3 domain' . 10122 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 . GLY . 10122 1 2 . SER . 10122 1 3 . SER . 10122 1 4 . GLY . 10122 1 5 . SER . 10122 1 6 . SER . 10122 1 7 . GLY . 10122 1 8 . VAL . 10122 1 9 . GLU . 10122 1 10 . ASN . 10122 1 11 . LEU . 10122 1 12 . LYS . 10122 1 13 . ALA . 10122 1 14 . GLN . 10122 1 15 . ALA . 10122 1 16 . LEU . 10122 1 17 . CYS . 10122 1 18 . SER . 10122 1 19 . TRP . 10122 1 20 . THR . 10122 1 21 . ALA . 10122 1 22 . LYS . 10122 1 23 . LYS . 10122 1 24 . ASP . 10122 1 25 . ASN . 10122 1 26 . HIS . 10122 1 27 . LEU . 10122 1 28 . ASN . 10122 1 29 . PHE . 10122 1 30 . SER . 10122 1 31 . LYS . 10122 1 32 . HIS . 10122 1 33 . ASP . 10122 1 34 . ILE . 10122 1 35 . ILE . 10122 1 36 . THR . 10122 1 37 . VAL . 10122 1 38 . LEU . 10122 1 39 . GLU . 10122 1 40 . GLN . 10122 1 41 . GLN . 10122 1 42 . GLU . 10122 1 43 . ASN . 10122 1 44 . TRP . 10122 1 45 . TRP . 10122 1 46 . PHE . 10122 1 47 . GLY . 10122 1 48 . GLU . 10122 1 49 . VAL . 10122 1 50 . HIS . 10122 1 51 . GLY . 10122 1 52 . GLY . 10122 1 53 . ARG . 10122 1 54 . GLY . 10122 1 55 . TRP . 10122 1 56 . PHE . 10122 1 57 . PRO . 10122 1 58 . LYS . 10122 1 59 . SER . 10122 1 60 . TYR . 10122 1 61 . VAL . 10122 1 62 . LYS . 10122 1 63 . ILE . 10122 1 64 . ILE . 10122 1 65 . PRO . 10122 1 66 . GLY . 10122 1 67 . SER . 10122 1 68 . GLU . 10122 1 69 . SER . 10122 1 70 . GLY . 10122 1 71 . PRO . 10122 1 72 . SER . 10122 1 73 . SER . 10122 1 74 . GLY . 10122 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 10122 1 . SER 2 2 10122 1 . SER 3 3 10122 1 . GLY 4 4 10122 1 . SER 5 5 10122 1 . SER 6 6 10122 1 . GLY 7 7 10122 1 . VAL 8 8 10122 1 . GLU 9 9 10122 1 . ASN 10 10 10122 1 . LEU 11 11 10122 1 . LYS 12 12 10122 1 . ALA 13 13 10122 1 . GLN 14 14 10122 1 . ALA 15 15 10122 1 . LEU 16 16 10122 1 . CYS 17 17 10122 1 . SER 18 18 10122 1 . TRP 19 19 10122 1 . THR 20 20 10122 1 . ALA 21 21 10122 1 . LYS 22 22 10122 1 . LYS 23 23 10122 1 . ASP 24 24 10122 1 . ASN 25 25 10122 1 . HIS 26 26 10122 1 . LEU 27 27 10122 1 . ASN 28 28 10122 1 . PHE 29 29 10122 1 . SER 30 30 10122 1 . LYS 31 31 10122 1 . HIS 32 32 10122 1 . ASP 33 33 10122 1 . ILE 34 34 10122 1 . ILE 35 35 10122 1 . THR 36 36 10122 1 . VAL 37 37 10122 1 . LEU 38 38 10122 1 . GLU 39 39 10122 1 . GLN 40 40 10122 1 . GLN 41 41 10122 1 . GLU 42 42 10122 1 . ASN 43 43 10122 1 . TRP 44 44 10122 1 . TRP 45 45 10122 1 . PHE 46 46 10122 1 . GLY 47 47 10122 1 . GLU 48 48 10122 1 . VAL 49 49 10122 1 . HIS 50 50 10122 1 . GLY 51 51 10122 1 . GLY 52 52 10122 1 . ARG 53 53 10122 1 . GLY 54 54 10122 1 . TRP 55 55 10122 1 . PHE 56 56 10122 1 . PRO 57 57 10122 1 . LYS 58 58 10122 1 . SER 59 59 10122 1 . TYR 60 60 10122 1 . VAL 61 61 10122 1 . LYS 62 62 10122 1 . ILE 63 63 10122 1 . ILE 64 64 10122 1 . PRO 65 65 10122 1 . GLY 66 66 10122 1 . SER 67 67 10122 1 . GLU 68 68 10122 1 . SER 69 69 10122 1 . GLY 70 70 10122 1 . PRO 71 71 10122 1 . SER 72 72 10122 1 . SER 73 73 10122 1 . GLY 74 74 10122 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 10122 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 . . . human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 10122 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 10122 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'cell free synthesis' . . . . . . . . . . . . . . . . . . . plasmid . . P021015-57 . . . . . . 10122 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 10122 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SH3 domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 10122 1 2 phosphate . . . . . . buffer 20 . . mM . . . . 10122 1 3 NaCl . . . . . . salt 100 . . mM . . . . 10122 1 4 d-DTT . . . . . . salt 1 . . mM . . . . 10122 1 5 NaN3 . . . . . . . 0.02 . . % . . . . 10122 1 6 H2O . . . . . . solvent 90 . . % . . . . 10122 1 7 D2O . . . . . . solvent 10 . . % . . . . 10122 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 10122 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 0.1 mM 10122 1 pH 6.0 0.05 pH 10122 1 pressure 1 0.001 atm 10122 1 temperature 298 0.1 K 10122 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 10122 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 10122 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 10122 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 10122 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20020425 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 10122 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 10122 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 10122 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, B.A.' . . 10122 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10122 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 10122 _Software.ID 4 _Software.Name Kujira _Software.Version 0.771 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi, N.' . . 10122 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10122 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 10122 _Software.ID 5 _Software.Name CYANA _Software.Version 1.0.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 10122 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 10122 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 10122 _Software.ID 6 _Software.Name OPALp _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 10122 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 10122 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 10122 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 10122 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AVANCE . 800 . . . 10122 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 10122 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10122 1 2 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10122 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 10122 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 10122 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 10122 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 10122 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 10122 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 15N-separated NOESY' 1 $sample_1 isotropic 10122 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 10122 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 SER HA H 1 4.508 0.030 . 1 . . . . 3 SER HA . 10122 1 2 . 1 1 3 3 SER HB2 H 1 3.905 0.030 . 1 . . . . 3 SER HB2 . 10122 1 3 . 1 1 3 3 SER HB3 H 1 3.905 0.030 . 1 . . . . 3 SER HB3 . 10122 1 4 . 1 1 3 3 SER CA C 13 58.220 0.300 . 1 . . . . 3 SER CA . 10122 1 5 . 1 1 3 3 SER CB C 13 63.484 0.300 . 1 . . . . 3 SER CB . 10122 1 6 . 1 1 4 4 GLY H H 1 8.468 0.030 . 1 . . . . 4 GLY H . 10122 1 7 . 1 1 4 4 GLY HA2 H 1 4.024 0.030 . 1 . . . . 4 GLY HA2 . 10122 1 8 . 1 1 4 4 GLY HA3 H 1 4.024 0.030 . 1 . . . . 4 GLY HA3 . 10122 1 9 . 1 1 4 4 GLY C C 13 173.896 0.300 . 1 . . . . 4 GLY C . 10122 1 10 . 1 1 4 4 GLY CA C 13 44.923 0.300 . 1 . . . . 4 GLY CA . 10122 1 11 . 1 1 4 4 GLY N N 15 111.282 0.300 . 1 . . . . 4 GLY N . 10122 1 12 . 1 1 5 5 SER H H 1 8.278 0.030 . 1 . . . . 5 SER H . 10122 1 13 . 1 1 5 5 SER HA H 1 4.567 0.030 . 1 . . . . 5 SER HA . 10122 1 14 . 1 1 5 5 SER HB2 H 1 3.895 0.030 . 1 . . . . 5 SER HB2 . 10122 1 15 . 1 1 5 5 SER HB3 H 1 3.895 0.030 . 1 . . . . 5 SER HB3 . 10122 1 16 . 1 1 5 5 SER C C 13 174.430 0.300 . 1 . . . . 5 SER C . 10122 1 17 . 1 1 5 5 SER CA C 13 57.891 0.300 . 1 . . . . 5 SER CA . 10122 1 18 . 1 1 5 5 SER CB C 13 63.478 0.300 . 1 . . . . 5 SER CB . 10122 1 19 . 1 1 5 5 SER N N 15 116.140 0.300 . 1 . . . . 5 SER N . 10122 1 20 . 1 1 6 6 SER H H 1 8.584 0.030 . 1 . . . . 6 SER H . 10122 1 21 . 1 1 6 6 SER HA H 1 4.498 0.030 . 1 . . . . 6 SER HA . 10122 1 22 . 1 1 6 6 SER HB2 H 1 3.905 0.030 . 1 . . . . 6 SER HB2 . 10122 1 23 . 1 1 6 6 SER HB3 H 1 3.905 0.030 . 1 . . . . 6 SER HB3 . 10122 1 24 . 1 1 6 6 SER C C 13 174.625 0.300 . 1 . . . . 6 SER C . 10122 1 25 . 1 1 6 6 SER CA C 13 58.178 0.300 . 1 . . . . 6 SER CA . 10122 1 26 . 1 1 6 6 SER CB C 13 63.313 0.300 . 1 . . . . 6 SER CB . 10122 1 27 . 1 1 6 6 SER N N 15 118.377 0.300 . 1 . . . . 6 SER N . 10122 1 28 . 1 1 7 7 GLY H H 1 8.407 0.030 . 1 . . . . 7 GLY H . 10122 1 29 . 1 1 7 7 GLY HA2 H 1 3.984 0.030 . 1 . . . . 7 GLY HA2 . 10122 1 30 . 1 1 7 7 GLY HA3 H 1 3.984 0.030 . 1 . . . . 7 GLY HA3 . 10122 1 31 . 1 1 7 7 GLY C C 13 173.605 0.300 . 1 . . . . 7 GLY C . 10122 1 32 . 1 1 7 7 GLY CA C 13 44.993 0.300 . 1 . . . . 7 GLY CA . 10122 1 33 . 1 1 7 7 GLY N N 15 111.261 0.300 . 1 . . . . 7 GLY N . 10122 1 34 . 1 1 8 8 VAL H H 1 7.914 0.030 . 1 . . . . 8 VAL H . 10122 1 35 . 1 1 8 8 VAL HA H 1 4.142 0.030 . 1 . . . . 8 VAL HA . 10122 1 36 . 1 1 8 8 VAL HB H 1 2.037 0.030 . 1 . . . . 8 VAL HB . 10122 1 37 . 1 1 8 8 VAL HG11 H 1 0.846 0.030 . 1 . . . . 8 VAL HG1 . 10122 1 38 . 1 1 8 8 VAL HG12 H 1 0.846 0.030 . 1 . . . . 8 VAL HG1 . 10122 1 39 . 1 1 8 8 VAL HG13 H 1 0.846 0.030 . 1 . . . . 8 VAL HG1 . 10122 1 40 . 1 1 8 8 VAL HG21 H 1 0.846 0.030 . 1 . . . . 8 VAL HG2 . 10122 1 41 . 1 1 8 8 VAL HG22 H 1 0.846 0.030 . 1 . . . . 8 VAL HG2 . 10122 1 42 . 1 1 8 8 VAL HG23 H 1 0.846 0.030 . 1 . . . . 8 VAL HG2 . 10122 1 43 . 1 1 8 8 VAL C C 13 175.596 0.300 . 1 . . . . 8 VAL C . 10122 1 44 . 1 1 8 8 VAL CA C 13 61.563 0.300 . 1 . . . . 8 VAL CA . 10122 1 45 . 1 1 8 8 VAL CB C 13 32.402 0.300 . 1 . . . . 8 VAL CB . 10122 1 46 . 1 1 8 8 VAL CG1 C 13 19.857 0.300 . 2 . . . . 8 VAL CG1 . 10122 1 47 . 1 1 8 8 VAL CG2 C 13 20.829 0.300 . 2 . . . . 8 VAL CG2 . 10122 1 48 . 1 1 8 8 VAL N N 15 118.976 0.300 . 1 . . . . 8 VAL N . 10122 1 49 . 1 1 9 9 GLU H H 1 8.455 0.030 . 1 . . . . 9 GLU H . 10122 1 50 . 1 1 9 9 GLU HA H 1 4.300 0.030 . 1 . . . . 9 GLU HA . 10122 1 51 . 1 1 9 9 GLU HB2 H 1 1.862 0.030 . 2 . . . . 9 GLU HB2 . 10122 1 52 . 1 1 9 9 GLU HB3 H 1 1.973 0.030 . 2 . . . . 9 GLU HB3 . 10122 1 53 . 1 1 9 9 GLU HG2 H 1 2.205 0.030 . 1 . . . . 9 GLU HG2 . 10122 1 54 . 1 1 9 9 GLU HG3 H 1 2.205 0.030 . 1 . . . . 9 GLU HG3 . 10122 1 55 . 1 1 9 9 GLU C C 13 175.504 0.300 . 1 . . . . 9 GLU C . 10122 1 56 . 1 1 9 9 GLU CA C 13 55.816 0.300 . 1 . . . . 9 GLU CA . 10122 1 57 . 1 1 9 9 GLU CB C 13 30.059 0.300 . 1 . . . . 9 GLU CB . 10122 1 58 . 1 1 9 9 GLU CG C 13 35.496 0.300 . 1 . . . . 9 GLU CG . 10122 1 59 . 1 1 9 9 GLU N N 15 124.668 0.300 . 1 . . . . 9 GLU N . 10122 1 60 . 1 1 10 10 ASN H H 1 8.396 0.030 . 1 . . . . 10 ASN H . 10122 1 61 . 1 1 10 10 ASN HA H 1 4.655 0.030 . 1 . . . . 10 ASN HA . 10122 1 62 . 1 1 10 10 ASN HB2 H 1 2.561 0.030 . 2 . . . . 10 ASN HB2 . 10122 1 63 . 1 1 10 10 ASN HB3 H 1 2.808 0.030 . 2 . . . . 10 ASN HB3 . 10122 1 64 . 1 1 10 10 ASN HD21 H 1 7.508 0.030 . 2 . . . . 10 ASN HD21 . 10122 1 65 . 1 1 10 10 ASN HD22 H 1 6.899 0.030 . 2 . . . . 10 ASN HD22 . 10122 1 66 . 1 1 10 10 ASN C C 13 174.175 0.300 . 1 . . . . 10 ASN C . 10122 1 67 . 1 1 10 10 ASN CA C 13 52.890 0.300 . 1 . . . . 10 ASN CA . 10122 1 68 . 1 1 10 10 ASN CB C 13 39.255 0.300 . 1 . . . . 10 ASN CB . 10122 1 69 . 1 1 10 10 ASN N N 15 120.168 0.300 . 1 . . . . 10 ASN N . 10122 1 70 . 1 1 10 10 ASN ND2 N 15 113.109 0.300 . 1 . . . . 10 ASN ND2 . 10122 1 71 . 1 1 11 11 LEU H H 1 8.286 0.030 . 1 . . . . 11 LEU H . 10122 1 72 . 1 1 11 11 LEU HA H 1 4.354 0.030 . 1 . . . . 11 LEU HA . 10122 1 73 . 1 1 11 11 LEU HB2 H 1 1.422 0.030 . 2 . . . . 11 LEU HB2 . 10122 1 74 . 1 1 11 11 LEU HB3 H 1 1.547 0.030 . 2 . . . . 11 LEU HB3 . 10122 1 75 . 1 1 11 11 LEU HG H 1 1.428 0.030 . 1 . . . . 11 LEU HG . 10122 1 76 . 1 1 11 11 LEU HD11 H 1 0.782 0.030 . 1 . . . . 11 LEU HD1 . 10122 1 77 . 1 1 11 11 LEU HD12 H 1 0.782 0.030 . 1 . . . . 11 LEU HD1 . 10122 1 78 . 1 1 11 11 LEU HD13 H 1 0.782 0.030 . 1 . . . . 11 LEU HD1 . 10122 1 79 . 1 1 11 11 LEU HD21 H 1 0.658 0.030 . 1 . . . . 11 LEU HD2 . 10122 1 80 . 1 1 11 11 LEU HD22 H 1 0.658 0.030 . 1 . . . . 11 LEU HD2 . 10122 1 81 . 1 1 11 11 LEU HD23 H 1 0.658 0.030 . 1 . . . . 11 LEU HD2 . 10122 1 82 . 1 1 11 11 LEU C C 13 174.704 0.300 . 1 . . . . 11 LEU C . 10122 1 83 . 1 1 11 11 LEU CA C 13 54.653 0.300 . 1 . . . . 11 LEU CA . 10122 1 84 . 1 1 11 11 LEU CB C 13 43.210 0.300 . 1 . . . . 11 LEU CB . 10122 1 85 . 1 1 11 11 LEU CG C 13 26.469 0.300 . 1 . . . . 11 LEU CG . 10122 1 86 . 1 1 11 11 LEU CD1 C 13 24.450 0.300 . 2 . . . . 11 LEU CD1 . 10122 1 87 . 1 1 11 11 LEU CD2 C 13 24.024 0.300 . 2 . . . . 11 LEU CD2 . 10122 1 88 . 1 1 11 11 LEU N N 15 123.358 0.300 . 1 . . . . 11 LEU N . 10122 1 89 . 1 1 12 12 LYS H H 1 8.685 0.030 . 1 . . . . 12 LYS H . 10122 1 90 . 1 1 12 12 LYS HA H 1 5.267 0.030 . 1 . . . . 12 LYS HA . 10122 1 91 . 1 1 12 12 LYS HB2 H 1 1.506 0.030 . 2 . . . . 12 LYS HB2 . 10122 1 92 . 1 1 12 12 LYS HB3 H 1 1.694 0.030 . 2 . . . . 12 LYS HB3 . 10122 1 93 . 1 1 12 12 LYS HG2 H 1 1.355 0.030 . 2 . . . . 12 LYS HG2 . 10122 1 94 . 1 1 12 12 LYS HG3 H 1 1.446 0.030 . 2 . . . . 12 LYS HG3 . 10122 1 95 . 1 1 12 12 LYS HD2 H 1 1.591 0.030 . 2 . . . . 12 LYS HD2 . 10122 1 96 . 1 1 12 12 LYS HD3 H 1 1.465 0.030 . 2 . . . . 12 LYS HD3 . 10122 1 97 . 1 1 12 12 LYS HE2 H 1 2.903 0.030 . 1 . . . . 12 LYS HE2 . 10122 1 98 . 1 1 12 12 LYS HE3 H 1 2.903 0.030 . 1 . . . . 12 LYS HE3 . 10122 1 99 . 1 1 12 12 LYS C C 13 174.636 0.300 . 1 . . . . 12 LYS C . 10122 1 100 . 1 1 12 12 LYS CA C 13 53.489 0.300 . 1 . . . . 12 LYS CA . 10122 1 101 . 1 1 12 12 LYS CB C 13 35.382 0.300 . 1 . . . . 12 LYS CB . 10122 1 102 . 1 1 12 12 LYS CG C 13 24.620 0.300 . 1 . . . . 12 LYS CG . 10122 1 103 . 1 1 12 12 LYS CD C 13 28.492 0.300 . 1 . . . . 12 LYS CD . 10122 1 104 . 1 1 12 12 LYS CE C 13 41.922 0.300 . 1 . . . . 12 LYS CE . 10122 1 105 . 1 1 12 12 LYS N N 15 122.752 0.300 . 1 . . . . 12 LYS N . 10122 1 106 . 1 1 13 13 ALA H H 1 9.111 0.030 . 1 . . . . 13 ALA H . 10122 1 107 . 1 1 13 13 ALA HA H 1 5.149 0.030 . 1 . . . . 13 ALA HA . 10122 1 108 . 1 1 13 13 ALA HB1 H 1 1.075 0.030 . 1 . . . . 13 ALA HB . 10122 1 109 . 1 1 13 13 ALA HB2 H 1 1.075 0.030 . 1 . . . . 13 ALA HB . 10122 1 110 . 1 1 13 13 ALA HB3 H 1 1.075 0.030 . 1 . . . . 13 ALA HB . 10122 1 111 . 1 1 13 13 ALA C C 13 173.848 0.300 . 1 . . . . 13 ALA C . 10122 1 112 . 1 1 13 13 ALA CA C 13 49.442 0.300 . 1 . . . . 13 ALA CA . 10122 1 113 . 1 1 13 13 ALA CB C 13 22.713 0.300 . 1 . . . . 13 ALA CB . 10122 1 114 . 1 1 13 13 ALA N N 15 121.817 0.300 . 1 . . . . 13 ALA N . 10122 1 115 . 1 1 14 14 GLN H H 1 9.154 0.030 . 1 . . . . 14 GLN H . 10122 1 116 . 1 1 14 14 GLN HA H 1 5.095 0.030 . 1 . . . . 14 GLN HA . 10122 1 117 . 1 1 14 14 GLN HB2 H 1 1.717 0.030 . 2 . . . . 14 GLN HB2 . 10122 1 118 . 1 1 14 14 GLN HB3 H 1 1.944 0.030 . 2 . . . . 14 GLN HB3 . 10122 1 119 . 1 1 14 14 GLN HG2 H 1 2.086 0.030 . 2 . . . . 14 GLN HG2 . 10122 1 120 . 1 1 14 14 GLN HG3 H 1 2.144 0.030 . 2 . . . . 14 GLN HG3 . 10122 1 121 . 1 1 14 14 GLN HE21 H 1 6.884 0.030 . 2 . . . . 14 GLN HE21 . 10122 1 122 . 1 1 14 14 GLN HE22 H 1 7.549 0.030 . 2 . . . . 14 GLN HE22 . 10122 1 123 . 1 1 14 14 GLN C C 13 175.377 0.300 . 1 . . . . 14 GLN C . 10122 1 124 . 1 1 14 14 GLN CA C 13 53.031 0.300 . 1 . . . . 14 GLN CA . 10122 1 125 . 1 1 14 14 GLN CB C 13 31.248 0.300 . 1 . . . . 14 GLN CB . 10122 1 126 . 1 1 14 14 GLN CG C 13 33.504 0.300 . 1 . . . . 14 GLN CG . 10122 1 127 . 1 1 14 14 GLN N N 15 121.538 0.300 . 1 . . . . 14 GLN N . 10122 1 128 . 1 1 14 14 GLN NE2 N 15 111.996 0.300 . 1 . . . . 14 GLN NE2 . 10122 1 129 . 1 1 15 15 ALA H H 1 8.963 0.030 . 1 . . . . 15 ALA H . 10122 1 130 . 1 1 15 15 ALA HA H 1 4.356 0.030 . 1 . . . . 15 ALA HA . 10122 1 131 . 1 1 15 15 ALA HB1 H 1 1.427 0.030 . 1 . . . . 15 ALA HB . 10122 1 132 . 1 1 15 15 ALA HB2 H 1 1.427 0.030 . 1 . . . . 15 ALA HB . 10122 1 133 . 1 1 15 15 ALA HB3 H 1 1.427 0.030 . 1 . . . . 15 ALA HB . 10122 1 134 . 1 1 15 15 ALA C C 13 178.832 0.300 . 1 . . . . 15 ALA C . 10122 1 135 . 1 1 15 15 ALA CA C 13 52.360 0.300 . 1 . . . . 15 ALA CA . 10122 1 136 . 1 1 15 15 ALA CB C 13 19.975 0.300 . 1 . . . . 15 ALA CB . 10122 1 137 . 1 1 15 15 ALA N N 15 128.181 0.300 . 1 . . . . 15 ALA N . 10122 1 138 . 1 1 16 16 LEU H H 1 9.639 0.030 . 1 . . . . 16 LEU H . 10122 1 139 . 1 1 16 16 LEU HA H 1 4.196 0.030 . 1 . . . . 16 LEU HA . 10122 1 140 . 1 1 16 16 LEU HB2 H 1 1.534 0.030 . 1 . . . . 16 LEU HB2 . 10122 1 141 . 1 1 16 16 LEU HB3 H 1 1.534 0.030 . 1 . . . . 16 LEU HB3 . 10122 1 142 . 1 1 16 16 LEU HG H 1 1.478 0.030 . 1 . . . . 16 LEU HG . 10122 1 143 . 1 1 16 16 LEU HD11 H 1 0.739 0.030 . 1 . . . . 16 LEU HD1 . 10122 1 144 . 1 1 16 16 LEU HD12 H 1 0.739 0.030 . 1 . . . . 16 LEU HD1 . 10122 1 145 . 1 1 16 16 LEU HD13 H 1 0.739 0.030 . 1 . . . . 16 LEU HD1 . 10122 1 146 . 1 1 16 16 LEU HD21 H 1 0.795 0.030 . 1 . . . . 16 LEU HD2 . 10122 1 147 . 1 1 16 16 LEU HD22 H 1 0.795 0.030 . 1 . . . . 16 LEU HD2 . 10122 1 148 . 1 1 16 16 LEU HD23 H 1 0.795 0.030 . 1 . . . . 16 LEU HD2 . 10122 1 149 . 1 1 16 16 LEU C C 13 175.686 0.300 . 1 . . . . 16 LEU C . 10122 1 150 . 1 1 16 16 LEU CA C 13 55.111 0.300 . 1 . . . . 16 LEU CA . 10122 1 151 . 1 1 16 16 LEU CB C 13 42.303 0.300 . 1 . . . . 16 LEU CB . 10122 1 152 . 1 1 16 16 LEU CG C 13 26.486 0.300 . 1 . . . . 16 LEU CG . 10122 1 153 . 1 1 16 16 LEU CD1 C 13 24.999 0.300 . 2 . . . . 16 LEU CD1 . 10122 1 154 . 1 1 16 16 LEU CD2 C 13 21.861 0.300 . 2 . . . . 16 LEU CD2 . 10122 1 155 . 1 1 16 16 LEU N N 15 127.521 0.300 . 1 . . . . 16 LEU N . 10122 1 156 . 1 1 17 17 CYS H H 1 7.828 0.030 . 1 . . . . 17 CYS H . 10122 1 157 . 1 1 17 17 CYS HA H 1 4.484 0.030 . 1 . . . . 17 CYS HA . 10122 1 158 . 1 1 17 17 CYS HB2 H 1 2.866 0.030 . 2 . . . . 17 CYS HB2 . 10122 1 159 . 1 1 17 17 CYS HB3 H 1 2.847 0.030 . 2 . . . . 17 CYS HB3 . 10122 1 160 . 1 1 17 17 CYS C C 13 171.153 0.300 . 1 . . . . 17 CYS C . 10122 1 161 . 1 1 17 17 CYS CA C 13 54.828 0.300 . 1 . . . . 17 CYS CA . 10122 1 162 . 1 1 17 17 CYS CB C 13 29.706 0.300 . 1 . . . . 17 CYS CB . 10122 1 163 . 1 1 17 17 CYS N N 15 113.581 0.300 . 1 . . . . 17 CYS N . 10122 1 164 . 1 1 18 18 SER H H 1 8.611 0.030 . 1 . . . . 18 SER H . 10122 1 165 . 1 1 18 18 SER HA H 1 4.646 0.030 . 1 . . . . 18 SER HA . 10122 1 166 . 1 1 18 18 SER HB2 H 1 4.096 0.030 . 2 . . . . 18 SER HB2 . 10122 1 167 . 1 1 18 18 SER HB3 H 1 3.913 0.030 . 2 . . . . 18 SER HB3 . 10122 1 168 . 1 1 18 18 SER C C 13 172.391 0.300 . 1 . . . . 18 SER C . 10122 1 169 . 1 1 18 18 SER CA C 13 58.076 0.300 . 1 . . . . 18 SER CA . 10122 1 170 . 1 1 18 18 SER CB C 13 63.425 0.300 . 1 . . . . 18 SER CB . 10122 1 171 . 1 1 18 18 SER N N 15 116.415 0.300 . 1 . . . . 18 SER N . 10122 1 172 . 1 1 19 19 TRP H H 1 8.232 0.030 . 1 . . . . 19 TRP H . 10122 1 173 . 1 1 19 19 TRP HA H 1 4.712 0.030 . 1 . . . . 19 TRP HA . 10122 1 174 . 1 1 19 19 TRP HB2 H 1 2.358 0.030 . 2 . . . . 19 TRP HB2 . 10122 1 175 . 1 1 19 19 TRP HB3 H 1 1.667 0.030 . 2 . . . . 19 TRP HB3 . 10122 1 176 . 1 1 19 19 TRP HD1 H 1 6.945 0.030 . 1 . . . . 19 TRP HD1 . 10122 1 177 . 1 1 19 19 TRP HE1 H 1 9.387 0.030 . 1 . . . . 19 TRP HE1 . 10122 1 178 . 1 1 19 19 TRP HE3 H 1 7.383 0.030 . 1 . . . . 19 TRP HE3 . 10122 1 179 . 1 1 19 19 TRP HZ2 H 1 7.422 0.030 . 1 . . . . 19 TRP HZ2 . 10122 1 180 . 1 1 19 19 TRP HZ3 H 1 7.283 0.030 . 1 . . . . 19 TRP HZ3 . 10122 1 181 . 1 1 19 19 TRP HH2 H 1 7.194 0.030 . 1 . . . . 19 TRP HH2 . 10122 1 182 . 1 1 19 19 TRP C C 13 173.576 0.300 . 1 . . . . 19 TRP C . 10122 1 183 . 1 1 19 19 TRP CA C 13 56.874 0.300 . 1 . . . . 19 TRP CA . 10122 1 184 . 1 1 19 19 TRP CB C 13 31.914 0.300 . 1 . . . . 19 TRP CB . 10122 1 185 . 1 1 19 19 TRP CD1 C 13 127.811 0.300 . 1 . . . . 19 TRP CD1 . 10122 1 186 . 1 1 19 19 TRP CE3 C 13 121.877 0.300 . 1 . . . . 19 TRP CE3 . 10122 1 187 . 1 1 19 19 TRP CZ2 C 13 113.379 0.300 . 1 . . . . 19 TRP CZ2 . 10122 1 188 . 1 1 19 19 TRP CZ3 C 13 121.619 0.300 . 1 . . . . 19 TRP CZ3 . 10122 1 189 . 1 1 19 19 TRP CH2 C 13 123.907 0.300 . 1 . . . . 19 TRP CH2 . 10122 1 190 . 1 1 19 19 TRP N N 15 124.873 0.300 . 1 . . . . 19 TRP N . 10122 1 191 . 1 1 19 19 TRP NE1 N 15 126.847 0.300 . 1 . . . . 19 TRP NE1 . 10122 1 192 . 1 1 20 20 THR H H 1 7.255 0.030 . 1 . . . . 20 THR H . 10122 1 193 . 1 1 20 20 THR HA H 1 4.333 0.030 . 1 . . . . 20 THR HA . 10122 1 194 . 1 1 20 20 THR HB H 1 3.696 0.030 . 1 . . . . 20 THR HB . 10122 1 195 . 1 1 20 20 THR HG21 H 1 1.022 0.030 . 1 . . . . 20 THR HG2 . 10122 1 196 . 1 1 20 20 THR HG22 H 1 1.022 0.030 . 1 . . . . 20 THR HG2 . 10122 1 197 . 1 1 20 20 THR HG23 H 1 1.022 0.030 . 1 . . . . 20 THR HG2 . 10122 1 198 . 1 1 20 20 THR C C 13 172.221 0.300 . 1 . . . . 20 THR C . 10122 1 199 . 1 1 20 20 THR CA C 13 59.412 0.300 . 1 . . . . 20 THR CA . 10122 1 200 . 1 1 20 20 THR CB C 13 69.621 0.300 . 1 . . . . 20 THR CB . 10122 1 201 . 1 1 20 20 THR CG2 C 13 20.953 0.300 . 1 . . . . 20 THR CG2 . 10122 1 202 . 1 1 20 20 THR N N 15 120.874 0.300 . 1 . . . . 20 THR N . 10122 1 203 . 1 1 21 21 ALA H H 1 7.786 0.030 . 1 . . . . 21 ALA H . 10122 1 204 . 1 1 21 21 ALA HA H 1 3.795 0.030 . 1 . . . . 21 ALA HA . 10122 1 205 . 1 1 21 21 ALA HB1 H 1 1.242 0.030 . 1 . . . . 21 ALA HB . 10122 1 206 . 1 1 21 21 ALA HB2 H 1 1.242 0.030 . 1 . . . . 21 ALA HB . 10122 1 207 . 1 1 21 21 ALA HB3 H 1 1.242 0.030 . 1 . . . . 21 ALA HB . 10122 1 208 . 1 1 21 21 ALA C C 13 177.816 0.300 . 1 . . . . 21 ALA C . 10122 1 209 . 1 1 21 21 ALA CA C 13 52.220 0.300 . 1 . . . . 21 ALA CA . 10122 1 210 . 1 1 21 21 ALA CB C 13 19.975 0.300 . 1 . . . . 21 ALA CB . 10122 1 211 . 1 1 21 21 ALA N N 15 127.113 0.300 . 1 . . . . 21 ALA N . 10122 1 212 . 1 1 22 22 LYS H H 1 9.269 0.030 . 1 . . . . 22 LYS H . 10122 1 213 . 1 1 22 22 LYS HA H 1 4.384 0.030 . 1 . . . . 22 LYS HA . 10122 1 214 . 1 1 22 22 LYS HB2 H 1 2.014 0.030 . 2 . . . . 22 LYS HB2 . 10122 1 215 . 1 1 22 22 LYS HB3 H 1 1.814 0.030 . 2 . . . . 22 LYS HB3 . 10122 1 216 . 1 1 22 22 LYS HG2 H 1 1.473 0.030 . 2 . . . . 22 LYS HG2 . 10122 1 217 . 1 1 22 22 LYS HG3 H 1 1.400 0.030 . 2 . . . . 22 LYS HG3 . 10122 1 218 . 1 1 22 22 LYS HD2 H 1 1.630 0.030 . 1 . . . . 22 LYS HD2 . 10122 1 219 . 1 1 22 22 LYS HD3 H 1 1.630 0.030 . 1 . . . . 22 LYS HD3 . 10122 1 220 . 1 1 22 22 LYS HE2 H 1 2.930 0.030 . 1 . . . . 22 LYS HE2 . 10122 1 221 . 1 1 22 22 LYS HE3 H 1 2.930 0.030 . 1 . . . . 22 LYS HE3 . 10122 1 222 . 1 1 22 22 LYS C C 13 175.631 0.300 . 1 . . . . 22 LYS C . 10122 1 223 . 1 1 22 22 LYS CA C 13 55.358 0.300 . 1 . . . . 22 LYS CA . 10122 1 224 . 1 1 22 22 LYS CB C 13 32.993 0.300 . 1 . . . . 22 LYS CB . 10122 1 225 . 1 1 22 22 LYS CG C 13 24.421 0.300 . 1 . . . . 22 LYS CG . 10122 1 226 . 1 1 22 22 LYS CD C 13 28.137 0.300 . 1 . . . . 22 LYS CD . 10122 1 227 . 1 1 22 22 LYS CE C 13 41.844 0.300 . 1 . . . . 22 LYS CE . 10122 1 228 . 1 1 22 22 LYS N N 15 122.865 0.300 . 1 . . . . 22 LYS N . 10122 1 229 . 1 1 23 23 LYS H H 1 7.438 0.030 . 1 . . . . 23 LYS H . 10122 1 230 . 1 1 23 23 LYS HA H 1 4.414 0.030 . 1 . . . . 23 LYS HA . 10122 1 231 . 1 1 23 23 LYS HB2 H 1 1.505 0.030 . 2 . . . . 23 LYS HB2 . 10122 1 232 . 1 1 23 23 LYS HB3 H 1 0.754 0.030 . 2 . . . . 23 LYS HB3 . 10122 1 233 . 1 1 23 23 LYS HG2 H 1 1.140 0.030 . 2 . . . . 23 LYS HG2 . 10122 1 234 . 1 1 23 23 LYS HG3 H 1 1.169 0.030 . 2 . . . . 23 LYS HG3 . 10122 1 235 . 1 1 23 23 LYS HD2 H 1 1.496 0.030 . 1 . . . . 23 LYS HD2 . 10122 1 236 . 1 1 23 23 LYS HD3 H 1 1.496 0.030 . 1 . . . . 23 LYS HD3 . 10122 1 237 . 1 1 23 23 LYS HE2 H 1 2.874 0.030 . 1 . . . . 23 LYS HE2 . 10122 1 238 . 1 1 23 23 LYS HE3 H 1 2.874 0.030 . 1 . . . . 23 LYS HE3 . 10122 1 239 . 1 1 23 23 LYS C C 13 176.445 0.300 . 1 . . . . 23 LYS C . 10122 1 240 . 1 1 23 23 LYS CA C 13 53.983 0.300 . 1 . . . . 23 LYS CA . 10122 1 241 . 1 1 23 23 LYS CB C 13 34.888 0.300 . 1 . . . . 23 LYS CB . 10122 1 242 . 1 1 23 23 LYS CG C 13 24.421 0.300 . 1 . . . . 23 LYS CG . 10122 1 243 . 1 1 23 23 LYS CD C 13 28.385 0.300 . 1 . . . . 23 LYS CD . 10122 1 244 . 1 1 23 23 LYS CE C 13 41.679 0.300 . 1 . . . . 23 LYS CE . 10122 1 245 . 1 1 23 23 LYS N N 15 119.556 0.300 . 1 . . . . 23 LYS N . 10122 1 246 . 1 1 24 24 ASP H H 1 8.534 0.030 . 1 . . . . 24 ASP H . 10122 1 247 . 1 1 24 24 ASP HA H 1 4.396 0.030 . 1 . . . . 24 ASP HA . 10122 1 248 . 1 1 24 24 ASP HB2 H 1 2.705 0.030 . 1 . . . . 24 ASP HB2 . 10122 1 249 . 1 1 24 24 ASP HB3 H 1 2.705 0.030 . 1 . . . . 24 ASP HB3 . 10122 1 250 . 1 1 24 24 ASP C C 13 176.154 0.300 . 1 . . . . 24 ASP C . 10122 1 251 . 1 1 24 24 ASP CA C 13 56.028 0.300 . 1 . . . . 24 ASP CA . 10122 1 252 . 1 1 24 24 ASP CB C 13 40.079 0.300 . 1 . . . . 24 ASP CB . 10122 1 253 . 1 1 24 24 ASP N N 15 120.816 0.300 . 1 . . . . 24 ASP N . 10122 1 254 . 1 1 25 25 ASN H H 1 8.219 0.030 . 1 . . . . 25 ASN H . 10122 1 255 . 1 1 25 25 ASN HA H 1 5.106 0.030 . 1 . . . . 25 ASN HA . 10122 1 256 . 1 1 25 25 ASN HB2 H 1 3.066 0.030 . 2 . . . . 25 ASN HB2 . 10122 1 257 . 1 1 25 25 ASN HB3 H 1 3.393 0.030 . 2 . . . . 25 ASN HB3 . 10122 1 258 . 1 1 25 25 ASN HD21 H 1 6.697 0.030 . 2 . . . . 25 ASN HD21 . 10122 1 259 . 1 1 25 25 ASN HD22 H 1 7.626 0.030 . 2 . . . . 25 ASN HD22 . 10122 1 260 . 1 1 25 25 ASN C C 13 175.207 0.300 . 1 . . . . 25 ASN C . 10122 1 261 . 1 1 25 25 ASN CA C 13 52.372 0.300 . 1 . . . . 25 ASN CA . 10122 1 262 . 1 1 25 25 ASN CB C 13 37.195 0.300 . 1 . . . . 25 ASN CB . 10122 1 263 . 1 1 25 25 ASN N N 15 115.448 0.300 . 1 . . . . 25 ASN N . 10122 1 264 . 1 1 25 25 ASN ND2 N 15 110.263 0.300 . 1 . . . . 25 ASN ND2 . 10122 1 265 . 1 1 26 26 HIS H H 1 7.869 0.030 . 1 . . . . 26 HIS H . 10122 1 266 . 1 1 26 26 HIS HA H 1 5.966 0.030 . 1 . . . . 26 HIS HA . 10122 1 267 . 1 1 26 26 HIS HB2 H 1 3.587 0.030 . 1 . . . . 26 HIS HB2 . 10122 1 268 . 1 1 26 26 HIS HB3 H 1 3.587 0.030 . 1 . . . . 26 HIS HB3 . 10122 1 269 . 1 1 26 26 HIS HD2 H 1 6.992 0.030 . 1 . . . . 26 HIS HD2 . 10122 1 270 . 1 1 26 26 HIS HE1 H 1 8.044 0.030 . 1 . . . . 26 HIS HE1 . 10122 1 271 . 1 1 26 26 HIS C C 13 175.267 0.300 . 1 . . . . 26 HIS C . 10122 1 272 . 1 1 26 26 HIS CA C 13 53.912 0.300 . 1 . . . . 26 HIS CA . 10122 1 273 . 1 1 26 26 HIS CB C 13 33.817 0.300 . 1 . . . . 26 HIS CB . 10122 1 274 . 1 1 26 26 HIS CD2 C 13 116.384 0.300 . 1 . . . . 26 HIS CD2 . 10122 1 275 . 1 1 26 26 HIS CE1 C 13 138.142 0.300 . 1 . . . . 26 HIS CE1 . 10122 1 276 . 1 1 26 26 HIS N N 15 118.710 0.300 . 1 . . . . 26 HIS N . 10122 1 277 . 1 1 27 27 LEU H H 1 8.924 0.030 . 1 . . . . 27 LEU H . 10122 1 278 . 1 1 27 27 LEU HA H 1 4.424 0.030 . 1 . . . . 27 LEU HA . 10122 1 279 . 1 1 27 27 LEU HB2 H 1 1.916 0.030 . 2 . . . . 27 LEU HB2 . 10122 1 280 . 1 1 27 27 LEU HB3 H 1 1.144 0.030 . 2 . . . . 27 LEU HB3 . 10122 1 281 . 1 1 27 27 LEU HG H 1 0.655 0.030 . 1 . . . . 27 LEU HG . 10122 1 282 . 1 1 27 27 LEU HD11 H 1 1.721 0.030 . 1 . . . . 27 LEU HD1 . 10122 1 283 . 1 1 27 27 LEU HD12 H 1 1.721 0.030 . 1 . . . . 27 LEU HD1 . 10122 1 284 . 1 1 27 27 LEU HD13 H 1 1.721 0.030 . 1 . . . . 27 LEU HD1 . 10122 1 285 . 1 1 27 27 LEU HD21 H 1 0.933 0.030 . 1 . . . . 27 LEU HD2 . 10122 1 286 . 1 1 27 27 LEU HD22 H 1 0.933 0.030 . 1 . . . . 27 LEU HD2 . 10122 1 287 . 1 1 27 27 LEU HD23 H 1 0.933 0.030 . 1 . . . . 27 LEU HD2 . 10122 1 288 . 1 1 27 27 LEU C C 13 173.423 0.300 . 1 . . . . 27 LEU C . 10122 1 289 . 1 1 27 27 LEU CA C 13 53.525 0.300 . 1 . . . . 27 LEU CA . 10122 1 290 . 1 1 27 27 LEU CB C 13 44.704 0.300 . 1 . . . . 27 LEU CB . 10122 1 291 . 1 1 27 27 LEU CG C 13 25.809 0.300 . 1 . . . . 27 LEU CG . 10122 1 292 . 1 1 27 27 LEU CD1 C 13 26.155 0.300 . 2 . . . . 27 LEU CD1 . 10122 1 293 . 1 1 27 27 LEU CD2 C 13 22.522 0.300 . 2 . . . . 27 LEU CD2 . 10122 1 294 . 1 1 27 27 LEU N N 15 125.326 0.300 . 1 . . . . 27 LEU N . 10122 1 295 . 1 1 28 28 ASN H H 1 7.765 0.030 . 1 . . . . 28 ASN H . 10122 1 296 . 1 1 28 28 ASN HA H 1 5.016 0.030 . 1 . . . . 28 ASN HA . 10122 1 297 . 1 1 28 28 ASN HB2 H 1 2.653 0.030 . 1 . . . . 28 ASN HB2 . 10122 1 298 . 1 1 28 28 ASN HB3 H 1 2.653 0.030 . 1 . . . . 28 ASN HB3 . 10122 1 299 . 1 1 28 28 ASN HD21 H 1 7.044 0.030 . 2 . . . . 28 ASN HD21 . 10122 1 300 . 1 1 28 28 ASN HD22 H 1 7.598 0.030 . 2 . . . . 28 ASN HD22 . 10122 1 301 . 1 1 28 28 ASN C C 13 175.097 0.300 . 1 . . . . 28 ASN C . 10122 1 302 . 1 1 28 28 ASN CA C 13 52.495 0.300 . 1 . . . . 28 ASN CA . 10122 1 303 . 1 1 28 28 ASN CB C 13 41.891 0.300 . 1 . . . . 28 ASN CB . 10122 1 304 . 1 1 28 28 ASN N N 15 118.971 0.300 . 1 . . . . 28 ASN N . 10122 1 305 . 1 1 28 28 ASN ND2 N 15 116.050 0.300 . 1 . . . . 28 ASN ND2 . 10122 1 306 . 1 1 29 29 PHE H H 1 8.293 0.030 . 1 . . . . 29 PHE H . 10122 1 307 . 1 1 29 29 PHE HA H 1 4.936 0.030 . 1 . . . . 29 PHE HA . 10122 1 308 . 1 1 29 29 PHE HB2 H 1 3.402 0.030 . 2 . . . . 29 PHE HB2 . 10122 1 309 . 1 1 29 29 PHE HB3 H 1 3.281 0.030 . 2 . . . . 29 PHE HB3 . 10122 1 310 . 1 1 29 29 PHE HD1 H 1 6.716 0.030 . 1 . . . . 29 PHE HD1 . 10122 1 311 . 1 1 29 29 PHE HD2 H 1 6.716 0.030 . 1 . . . . 29 PHE HD2 . 10122 1 312 . 1 1 29 29 PHE HE1 H 1 7.054 0.030 . 1 . . . . 29 PHE HE1 . 10122 1 313 . 1 1 29 29 PHE HE2 H 1 7.054 0.030 . 1 . . . . 29 PHE HE2 . 10122 1 314 . 1 1 29 29 PHE HZ H 1 6.623 0.030 . 1 . . . . 29 PHE HZ . 10122 1 315 . 1 1 29 29 PHE C C 13 174.236 0.300 . 1 . . . . 29 PHE C . 10122 1 316 . 1 1 29 29 PHE CA C 13 56.518 0.300 . 1 . . . . 29 PHE CA . 10122 1 317 . 1 1 29 29 PHE CB C 13 39.803 0.300 . 1 . . . . 29 PHE CB . 10122 1 318 . 1 1 29 29 PHE CD1 C 13 132.302 0.300 . 1 . . . . 29 PHE CD1 . 10122 1 319 . 1 1 29 29 PHE CD2 C 13 132.302 0.300 . 1 . . . . 29 PHE CD2 . 10122 1 320 . 1 1 29 29 PHE CE1 C 13 130.827 0.300 . 1 . . . . 29 PHE CE1 . 10122 1 321 . 1 1 29 29 PHE CE2 C 13 130.827 0.300 . 1 . . . . 29 PHE CE2 . 10122 1 322 . 1 1 29 29 PHE CZ C 13 128.066 0.300 . 1 . . . . 29 PHE CZ . 10122 1 323 . 1 1 29 29 PHE N N 15 114.752 0.300 . 1 . . . . 29 PHE N . 10122 1 324 . 1 1 30 30 SER H H 1 9.522 0.030 . 1 . . . . 30 SER H . 10122 1 325 . 1 1 30 30 SER HA H 1 5.016 0.030 . 1 . . . . 30 SER HA . 10122 1 326 . 1 1 30 30 SER HB2 H 1 3.887 0.030 . 2 . . . . 30 SER HB2 . 10122 1 327 . 1 1 30 30 SER HB3 H 1 3.694 0.030 . 2 . . . . 30 SER HB3 . 10122 1 328 . 1 1 30 30 SER C C 13 172.609 0.300 . 1 . . . . 30 SER C . 10122 1 329 . 1 1 30 30 SER CA C 13 56.280 0.300 . 1 . . . . 30 SER CA . 10122 1 330 . 1 1 30 30 SER CB C 13 64.804 0.300 . 1 . . . . 30 SER CB . 10122 1 331 . 1 1 30 30 SER N N 15 117.688 0.300 . 1 . . . . 30 SER N . 10122 1 332 . 1 1 31 31 LYS H H 1 8.147 0.030 . 1 . . . . 31 LYS H . 10122 1 333 . 1 1 31 31 LYS HA H 1 3.121 0.030 . 1 . . . . 31 LYS HA . 10122 1 334 . 1 1 31 31 LYS HB2 H 1 1.444 0.030 . 1 . . . . 31 LYS HB2 . 10122 1 335 . 1 1 31 31 LYS HB3 H 1 1.444 0.030 . 1 . . . . 31 LYS HB3 . 10122 1 336 . 1 1 31 31 LYS HG2 H 1 0.707 0.030 . 2 . . . . 31 LYS HG2 . 10122 1 337 . 1 1 31 31 LYS HG3 H 1 0.119 0.030 . 2 . . . . 31 LYS HG3 . 10122 1 338 . 1 1 31 31 LYS HD2 H 1 1.493 0.030 . 1 . . . . 31 LYS HD2 . 10122 1 339 . 1 1 31 31 LYS HD3 H 1 1.493 0.030 . 1 . . . . 31 LYS HD3 . 10122 1 340 . 1 1 31 31 LYS HE2 H 1 2.762 0.030 . 2 . . . . 31 LYS HE2 . 10122 1 341 . 1 1 31 31 LYS HE3 H 1 2.815 0.030 . 2 . . . . 31 LYS HE3 . 10122 1 342 . 1 1 31 31 LYS C C 13 175.801 0.300 . 1 . . . . 31 LYS C . 10122 1 343 . 1 1 31 31 LYS CA C 13 58.946 0.300 . 1 . . . . 31 LYS CA . 10122 1 344 . 1 1 31 31 LYS CB C 13 32.274 0.300 . 1 . . . . 31 LYS CB . 10122 1 345 . 1 1 31 31 LYS CG C 13 23.815 0.300 . 1 . . . . 31 LYS CG . 10122 1 346 . 1 1 31 31 LYS CD C 13 29.376 0.300 . 1 . . . . 31 LYS CD . 10122 1 347 . 1 1 31 31 LYS CE C 13 41.349 0.300 . 1 . . . . 31 LYS CE . 10122 1 348 . 1 1 31 31 LYS N N 15 124.261 0.300 . 1 . . . . 31 LYS N . 10122 1 349 . 1 1 32 32 HIS H H 1 8.366 0.030 . 1 . . . . 32 HIS H . 10122 1 350 . 1 1 32 32 HIS HA H 1 4.211 0.030 . 1 . . . . 32 HIS HA . 10122 1 351 . 1 1 32 32 HIS HB2 H 1 3.814 0.030 . 2 . . . . 32 HIS HB2 . 10122 1 352 . 1 1 32 32 HIS HB3 H 1 3.296 0.030 . 2 . . . . 32 HIS HB3 . 10122 1 353 . 1 1 32 32 HIS HD2 H 1 7.034 0.030 . 1 . . . . 32 HIS HD2 . 10122 1 354 . 1 1 32 32 HIS HE1 H 1 8.041 0.030 . 1 . . . . 32 HIS HE1 . 10122 1 355 . 1 1 32 32 HIS C C 13 175.025 0.300 . 1 . . . . 32 HIS C . 10122 1 356 . 1 1 32 32 HIS CA C 13 58.254 0.300 . 1 . . . . 32 HIS CA . 10122 1 357 . 1 1 32 32 HIS CB C 13 28.132 0.300 . 1 . . . . 32 HIS CB . 10122 1 358 . 1 1 32 32 HIS CD2 C 13 119.370 0.300 . 1 . . . . 32 HIS CD2 . 10122 1 359 . 1 1 32 32 HIS CE1 C 13 137.511 0.300 . 1 . . . . 32 HIS CE1 . 10122 1 360 . 1 1 32 32 HIS N N 15 117.177 0.300 . 1 . . . . 32 HIS N . 10122 1 361 . 1 1 33 33 ASP H H 1 8.331 0.030 . 1 . . . . 33 ASP H . 10122 1 362 . 1 1 33 33 ASP HA H 1 4.620 0.030 . 1 . . . . 33 ASP HA . 10122 1 363 . 1 1 33 33 ASP HB2 H 1 2.962 0.030 . 2 . . . . 33 ASP HB2 . 10122 1 364 . 1 1 33 33 ASP HB3 H 1 2.324 0.030 . 2 . . . . 33 ASP HB3 . 10122 1 365 . 1 1 33 33 ASP C C 13 174.631 0.300 . 1 . . . . 33 ASP C . 10122 1 366 . 1 1 33 33 ASP CA C 13 55.710 0.300 . 1 . . . . 33 ASP CA . 10122 1 367 . 1 1 33 33 ASP CB C 13 41.315 0.300 . 1 . . . . 33 ASP CB . 10122 1 368 . 1 1 33 33 ASP N N 15 122.593 0.300 . 1 . . . . 33 ASP N . 10122 1 369 . 1 1 34 34 ILE H H 1 8.323 0.030 . 1 . . . . 34 ILE H . 10122 1 370 . 1 1 34 34 ILE HA H 1 4.626 0.030 . 1 . . . . 34 ILE HA . 10122 1 371 . 1 1 34 34 ILE HB H 1 1.838 0.030 . 1 . . . . 34 ILE HB . 10122 1 372 . 1 1 34 34 ILE HG12 H 1 1.197 0.030 . 2 . . . . 34 ILE HG12 . 10122 1 373 . 1 1 34 34 ILE HG13 H 1 1.597 0.030 . 2 . . . . 34 ILE HG13 . 10122 1 374 . 1 1 34 34 ILE HG21 H 1 0.751 0.030 . 1 . . . . 34 ILE HG2 . 10122 1 375 . 1 1 34 34 ILE HG22 H 1 0.751 0.030 . 1 . . . . 34 ILE HG2 . 10122 1 376 . 1 1 34 34 ILE HG23 H 1 0.751 0.030 . 1 . . . . 34 ILE HG2 . 10122 1 377 . 1 1 34 34 ILE HD11 H 1 0.774 0.030 . 1 . . . . 34 ILE HD1 . 10122 1 378 . 1 1 34 34 ILE HD12 H 1 0.774 0.030 . 1 . . . . 34 ILE HD1 . 10122 1 379 . 1 1 34 34 ILE HD13 H 1 0.774 0.030 . 1 . . . . 34 ILE HD1 . 10122 1 380 . 1 1 34 34 ILE C C 13 174.770 0.300 . 1 . . . . 34 ILE C . 10122 1 381 . 1 1 34 34 ILE CA C 13 59.306 0.300 . 1 . . . . 34 ILE CA . 10122 1 382 . 1 1 34 34 ILE CB C 13 36.701 0.300 . 1 . . . . 34 ILE CB . 10122 1 383 . 1 1 34 34 ILE CG1 C 13 26.807 0.300 . 1 . . . . 34 ILE CG1 . 10122 1 384 . 1 1 34 34 ILE CG2 C 13 17.197 0.300 . 1 . . . . 34 ILE CG2 . 10122 1 385 . 1 1 34 34 ILE CD1 C 13 10.950 0.300 . 1 . . . . 34 ILE CD1 . 10122 1 386 . 1 1 34 34 ILE N N 15 119.884 0.300 . 1 . . . . 34 ILE N . 10122 1 387 . 1 1 35 35 ILE H H 1 9.304 0.030 . 1 . . . . 35 ILE H . 10122 1 388 . 1 1 35 35 ILE HA H 1 3.986 0.030 . 1 . . . . 35 ILE HA . 10122 1 389 . 1 1 35 35 ILE HB H 1 1.150 0.030 . 1 . . . . 35 ILE HB . 10122 1 390 . 1 1 35 35 ILE HG12 H 1 0.207 0.030 . 2 . . . . 35 ILE HG12 . 10122 1 391 . 1 1 35 35 ILE HG13 H 1 0.758 0.030 . 2 . . . . 35 ILE HG13 . 10122 1 392 . 1 1 35 35 ILE HG21 H 1 0.391 0.030 . 1 . . . . 35 ILE HG2 . 10122 1 393 . 1 1 35 35 ILE HG22 H 1 0.391 0.030 . 1 . . . . 35 ILE HG2 . 10122 1 394 . 1 1 35 35 ILE HG23 H 1 0.391 0.030 . 1 . . . . 35 ILE HG2 . 10122 1 395 . 1 1 35 35 ILE HD11 H 1 -0.608 0.030 . 1 . . . . 35 ILE HD1 . 10122 1 396 . 1 1 35 35 ILE HD12 H 1 -0.608 0.030 . 1 . . . . 35 ILE HD1 . 10122 1 397 . 1 1 35 35 ILE HD13 H 1 -0.608 0.030 . 1 . . . . 35 ILE HD1 . 10122 1 398 . 1 1 35 35 ILE C C 13 175.996 0.300 . 1 . . . . 35 ILE C . 10122 1 399 . 1 1 35 35 ILE CA C 13 59.545 0.300 . 1 . . . . 35 ILE CA . 10122 1 400 . 1 1 35 35 ILE CB C 13 41.727 0.300 . 1 . . . . 35 ILE CB . 10122 1 401 . 1 1 35 35 ILE CG1 C 13 27.923 0.300 . 1 . . . . 35 ILE CG1 . 10122 1 402 . 1 1 35 35 ILE CG2 C 13 17.815 0.300 . 1 . . . . 35 ILE CG2 . 10122 1 403 . 1 1 35 35 ILE CD1 C 13 13.522 0.300 . 1 . . . . 35 ILE CD1 . 10122 1 404 . 1 1 35 35 ILE N N 15 130.812 0.300 . 1 . . . . 35 ILE N . 10122 1 405 . 1 1 36 36 THR H H 1 8.625 0.030 . 1 . . . . 36 THR H . 10122 1 406 . 1 1 36 36 THR HA H 1 4.541 0.030 . 1 . . . . 36 THR HA . 10122 1 407 . 1 1 36 36 THR HB H 1 4.145 0.030 . 1 . . . . 36 THR HB . 10122 1 408 . 1 1 36 36 THR HG21 H 1 1.102 0.030 . 1 . . . . 36 THR HG2 . 10122 1 409 . 1 1 36 36 THR HG22 H 1 1.102 0.030 . 1 . . . . 36 THR HG2 . 10122 1 410 . 1 1 36 36 THR HG23 H 1 1.102 0.030 . 1 . . . . 36 THR HG2 . 10122 1 411 . 1 1 36 36 THR C C 13 173.249 0.300 . 1 . . . . 36 THR C . 10122 1 412 . 1 1 36 36 THR CA C 13 62.690 0.300 . 1 . . . . 36 THR CA . 10122 1 413 . 1 1 36 36 THR CB C 13 68.915 0.300 . 1 . . . . 36 THR CB . 10122 1 414 . 1 1 36 36 THR CG2 C 13 21.201 0.300 . 1 . . . . 36 THR CG2 . 10122 1 415 . 1 1 36 36 THR N N 15 124.230 0.300 . 1 . . . . 36 THR N . 10122 1 416 . 1 1 37 37 VAL H H 1 9.063 0.030 . 1 . . . . 37 VAL H . 10122 1 417 . 1 1 37 37 VAL HA H 1 3.868 0.030 . 1 . . . . 37 VAL HA . 10122 1 418 . 1 1 37 37 VAL HB H 1 1.809 0.030 . 1 . . . . 37 VAL HB . 10122 1 419 . 1 1 37 37 VAL HG11 H 1 0.465 0.030 . 1 . . . . 37 VAL HG1 . 10122 1 420 . 1 1 37 37 VAL HG12 H 1 0.465 0.030 . 1 . . . . 37 VAL HG1 . 10122 1 421 . 1 1 37 37 VAL HG13 H 1 0.465 0.030 . 1 . . . . 37 VAL HG1 . 10122 1 422 . 1 1 37 37 VAL HG21 H 1 0.928 0.030 . 1 . . . . 37 VAL HG2 . 10122 1 423 . 1 1 37 37 VAL HG22 H 1 0.928 0.030 . 1 . . . . 37 VAL HG2 . 10122 1 424 . 1 1 37 37 VAL HG23 H 1 0.928 0.030 . 1 . . . . 37 VAL HG2 . 10122 1 425 . 1 1 37 37 VAL C C 13 174.122 0.300 . 1 . . . . 37 VAL C . 10122 1 426 . 1 1 37 37 VAL CA C 13 63.889 0.300 . 1 . . . . 37 VAL CA . 10122 1 427 . 1 1 37 37 VAL CB C 13 31.308 0.300 . 1 . . . . 37 VAL CB . 10122 1 428 . 1 1 37 37 VAL CG1 C 13 21.223 0.300 . 2 . . . . 37 VAL CG1 . 10122 1 429 . 1 1 37 37 VAL CG2 C 13 21.903 0.300 . 2 . . . . 37 VAL CG2 . 10122 1 430 . 1 1 37 37 VAL N N 15 130.252 0.300 . 1 . . . . 37 VAL N . 10122 1 431 . 1 1 38 38 LEU H H 1 9.226 0.030 . 1 . . . . 38 LEU H . 10122 1 432 . 1 1 38 38 LEU HA H 1 4.525 0.030 . 1 . . . . 38 LEU HA . 10122 1 433 . 1 1 38 38 LEU HB2 H 1 1.604 0.030 . 2 . . . . 38 LEU HB2 . 10122 1 434 . 1 1 38 38 LEU HB3 H 1 1.687 0.030 . 2 . . . . 38 LEU HB3 . 10122 1 435 . 1 1 38 38 LEU HG H 1 1.534 0.030 . 1 . . . . 38 LEU HG . 10122 1 436 . 1 1 38 38 LEU HD11 H 1 0.733 0.030 . 1 . . . . 38 LEU HD1 . 10122 1 437 . 1 1 38 38 LEU HD12 H 1 0.733 0.030 . 1 . . . . 38 LEU HD1 . 10122 1 438 . 1 1 38 38 LEU HD13 H 1 0.733 0.030 . 1 . . . . 38 LEU HD1 . 10122 1 439 . 1 1 38 38 LEU HD21 H 1 0.794 0.030 . 1 . . . . 38 LEU HD2 . 10122 1 440 . 1 1 38 38 LEU HD22 H 1 0.794 0.030 . 1 . . . . 38 LEU HD2 . 10122 1 441 . 1 1 38 38 LEU HD23 H 1 0.794 0.030 . 1 . . . . 38 LEU HD2 . 10122 1 442 . 1 1 38 38 LEU C C 13 176.759 0.300 . 1 . . . . 38 LEU C . 10122 1 443 . 1 1 38 38 LEU CA C 13 55.181 0.300 . 1 . . . . 38 LEU CA . 10122 1 444 . 1 1 38 38 LEU CB C 13 43.792 0.300 . 1 . . . . 38 LEU CB . 10122 1 445 . 1 1 38 38 LEU CG C 13 26.898 0.300 . 1 . . . . 38 LEU CG . 10122 1 446 . 1 1 38 38 LEU CD1 C 13 24.641 0.300 . 2 . . . . 38 LEU CD1 . 10122 1 447 . 1 1 38 38 LEU CD2 C 13 22.357 0.300 . 2 . . . . 38 LEU CD2 . 10122 1 448 . 1 1 38 38 LEU N N 15 128.084 0.300 . 1 . . . . 38 LEU N . 10122 1 449 . 1 1 39 39 GLU H H 1 7.920 0.030 . 1 . . . . 39 GLU H . 10122 1 450 . 1 1 39 39 GLU HA H 1 4.501 0.030 . 1 . . . . 39 GLU HA . 10122 1 451 . 1 1 39 39 GLU HB2 H 1 1.934 0.030 . 2 . . . . 39 GLU HB2 . 10122 1 452 . 1 1 39 39 GLU HB3 H 1 1.809 0.030 . 2 . . . . 39 GLU HB3 . 10122 1 453 . 1 1 39 39 GLU HG2 H 1 2.151 0.030 . 2 . . . . 39 GLU HG2 . 10122 1 454 . 1 1 39 39 GLU HG3 H 1 2.228 0.030 . 2 . . . . 39 GLU HG3 . 10122 1 455 . 1 1 39 39 GLU C C 13 173.920 0.300 . 1 . . . . 39 GLU C . 10122 1 456 . 1 1 39 39 GLU CA C 13 55.673 0.300 . 1 . . . . 39 GLU CA . 10122 1 457 . 1 1 39 39 GLU CB C 13 33.076 0.300 . 1 . . . . 39 GLU CB . 10122 1 458 . 1 1 39 39 GLU CG C 13 35.899 0.300 . 1 . . . . 39 GLU CG . 10122 1 459 . 1 1 39 39 GLU N N 15 117.644 0.300 . 1 . . . . 39 GLU N . 10122 1 460 . 1 1 40 40 GLN H H 1 8.894 0.030 . 1 . . . . 40 GLN H . 10122 1 461 . 1 1 40 40 GLN HA H 1 4.564 0.030 . 1 . . . . 40 GLN HA . 10122 1 462 . 1 1 40 40 GLN HB2 H 1 1.611 0.030 . 2 . . . . 40 GLN HB2 . 10122 1 463 . 1 1 40 40 GLN HB3 H 1 1.683 0.030 . 2 . . . . 40 GLN HB3 . 10122 1 464 . 1 1 40 40 GLN HG2 H 1 1.265 0.030 . 2 . . . . 40 GLN HG2 . 10122 1 465 . 1 1 40 40 GLN HG3 H 1 -0.063 0.030 . 2 . . . . 40 GLN HG3 . 10122 1 466 . 1 1 40 40 GLN HE21 H 1 4.976 0.030 . 2 . . . . 40 GLN HE21 . 10122 1 467 . 1 1 40 40 GLN HE22 H 1 6.446 0.030 . 2 . . . . 40 GLN HE22 . 10122 1 468 . 1 1 40 40 GLN C C 13 175.322 0.300 . 1 . . . . 40 GLN C . 10122 1 469 . 1 1 40 40 GLN CA C 13 55.181 0.300 . 1 . . . . 40 GLN CA . 10122 1 470 . 1 1 40 40 GLN CB C 13 31.671 0.300 . 1 . . . . 40 GLN CB . 10122 1 471 . 1 1 40 40 GLN CG C 13 32.321 0.300 . 1 . . . . 40 GLN CG . 10122 1 472 . 1 1 40 40 GLN N N 15 122.830 0.300 . 1 . . . . 40 GLN N . 10122 1 473 . 1 1 40 40 GLN NE2 N 15 110.531 0.300 . 1 . . . . 40 GLN NE2 . 10122 1 474 . 1 1 41 41 GLN H H 1 8.309 0.030 . 1 . . . . 41 GLN H . 10122 1 475 . 1 1 41 41 GLN HA H 1 4.808 0.030 . 1 . . . . 41 GLN HA . 10122 1 476 . 1 1 41 41 GLN HB2 H 1 2.521 0.030 . 1 . . . . 41 GLN HB2 . 10122 1 477 . 1 1 41 41 GLN HB3 H 1 2.521 0.030 . 1 . . . . 41 GLN HB3 . 10122 1 478 . 1 1 41 41 GLN HG2 H 1 2.585 0.030 . 1 . . . . 41 GLN HG2 . 10122 1 479 . 1 1 41 41 GLN HG3 H 1 2.585 0.030 . 1 . . . . 41 GLN HG3 . 10122 1 480 . 1 1 41 41 GLN HE21 H 1 7.749 0.030 . 2 . . . . 41 GLN HE21 . 10122 1 481 . 1 1 41 41 GLN HE22 H 1 6.622 0.030 . 2 . . . . 41 GLN HE22 . 10122 1 482 . 1 1 41 41 GLN C C 13 174.886 0.300 . 1 . . . . 41 GLN C . 10122 1 483 . 1 1 41 41 GLN CA C 13 54.723 0.300 . 1 . . . . 41 GLN CA . 10122 1 484 . 1 1 41 41 GLN CB C 13 28.593 0.300 . 1 . . . . 41 GLN CB . 10122 1 485 . 1 1 41 41 GLN CG C 13 33.835 0.300 . 1 . . . . 41 GLN CG . 10122 1 486 . 1 1 41 41 GLN N N 15 123.533 0.300 . 1 . . . . 41 GLN N . 10122 1 487 . 1 1 41 41 GLN NE2 N 15 112.402 0.300 . 1 . . . . 41 GLN NE2 . 10122 1 488 . 1 1 42 42 GLU H H 1 8.644 0.030 . 1 . . . . 42 GLU H . 10122 1 489 . 1 1 42 42 GLU HA H 1 4.000 0.030 . 1 . . . . 42 GLU HA . 10122 1 490 . 1 1 42 42 GLU HB2 H 1 2.201 0.030 . 2 . . . . 42 GLU HB2 . 10122 1 491 . 1 1 42 42 GLU HB3 H 1 2.067 0.030 . 2 . . . . 42 GLU HB3 . 10122 1 492 . 1 1 42 42 GLU HG2 H 1 2.285 0.030 . 1 . . . . 42 GLU HG2 . 10122 1 493 . 1 1 42 42 GLU HG3 H 1 2.285 0.030 . 1 . . . . 42 GLU HG3 . 10122 1 494 . 1 1 42 42 GLU C C 13 176.421 0.300 . 1 . . . . 42 GLU C . 10122 1 495 . 1 1 42 42 GLU CA C 13 60.259 0.300 . 1 . . . . 42 GLU CA . 10122 1 496 . 1 1 42 42 GLU CB C 13 28.861 0.300 . 1 . . . . 42 GLU CB . 10122 1 497 . 1 1 42 42 GLU CG C 13 35.550 0.300 . 1 . . . . 42 GLU CG . 10122 1 498 . 1 1 42 42 GLU N N 15 120.361 0.300 . 1 . . . . 42 GLU N . 10122 1 499 . 1 1 43 43 ASN H H 1 8.972 0.030 . 1 . . . . 43 ASN H . 10122 1 500 . 1 1 43 43 ASN HA H 1 4.738 0.030 . 1 . . . . 43 ASN HA . 10122 1 501 . 1 1 43 43 ASN HB2 H 1 2.740 0.030 . 2 . . . . 43 ASN HB2 . 10122 1 502 . 1 1 43 43 ASN HB3 H 1 2.638 0.030 . 2 . . . . 43 ASN HB3 . 10122 1 503 . 1 1 43 43 ASN HD21 H 1 7.093 0.030 . 2 . . . . 43 ASN HD21 . 10122 1 504 . 1 1 43 43 ASN HD22 H 1 7.574 0.030 . 2 . . . . 43 ASN HD22 . 10122 1 505 . 1 1 43 43 ASN C C 13 173.896 0.300 . 1 . . . . 43 ASN C . 10122 1 506 . 1 1 43 43 ASN CA C 13 53.508 0.300 . 1 . . . . 43 ASN CA . 10122 1 507 . 1 1 43 43 ASN CB C 13 40.398 0.300 . 1 . . . . 43 ASN CB . 10122 1 508 . 1 1 43 43 ASN N N 15 113.179 0.300 . 1 . . . . 43 ASN N . 10122 1 509 . 1 1 43 43 ASN ND2 N 15 115.210 0.300 . 1 . . . . 43 ASN ND2 . 10122 1 510 . 1 1 44 44 TRP H H 1 7.623 0.030 . 1 . . . . 44 TRP H . 10122 1 511 . 1 1 44 44 TRP HA H 1 4.844 0.030 . 1 . . . . 44 TRP HA . 10122 1 512 . 1 1 44 44 TRP HB2 H 1 3.296 0.030 . 2 . . . . 44 TRP HB2 . 10122 1 513 . 1 1 44 44 TRP HB3 H 1 2.934 0.030 . 2 . . . . 44 TRP HB3 . 10122 1 514 . 1 1 44 44 TRP HD1 H 1 7.240 0.030 . 1 . . . . 44 TRP HD1 . 10122 1 515 . 1 1 44 44 TRP HE1 H 1 10.157 0.030 . 1 . . . . 44 TRP HE1 . 10122 1 516 . 1 1 44 44 TRP HE3 H 1 7.287 0.030 . 1 . . . . 44 TRP HE3 . 10122 1 517 . 1 1 44 44 TRP HZ2 H 1 7.507 0.030 . 1 . . . . 44 TRP HZ2 . 10122 1 518 . 1 1 44 44 TRP HZ3 H 1 6.412 0.030 . 1 . . . . 44 TRP HZ3 . 10122 1 519 . 1 1 44 44 TRP HH2 H 1 7.226 0.030 . 1 . . . . 44 TRP HH2 . 10122 1 520 . 1 1 44 44 TRP C C 13 173.213 0.300 . 1 . . . . 44 TRP C . 10122 1 521 . 1 1 44 44 TRP CA C 13 55.992 0.300 . 1 . . . . 44 TRP CA . 10122 1 522 . 1 1 44 44 TRP CB C 13 31.454 0.300 . 1 . . . . 44 TRP CB . 10122 1 523 . 1 1 44 44 TRP CD1 C 13 126.748 0.300 . 1 . . . . 44 TRP CD1 . 10122 1 524 . 1 1 44 44 TRP CE3 C 13 119.135 0.300 . 1 . . . . 44 TRP CE3 . 10122 1 525 . 1 1 44 44 TRP CZ2 C 13 114.264 0.300 . 1 . . . . 44 TRP CZ2 . 10122 1 526 . 1 1 44 44 TRP CZ3 C 13 120.363 0.300 . 1 . . . . 44 TRP CZ3 . 10122 1 527 . 1 1 44 44 TRP CH2 C 13 124.242 0.300 . 1 . . . . 44 TRP CH2 . 10122 1 528 . 1 1 44 44 TRP N N 15 122.313 0.300 . 1 . . . . 44 TRP N . 10122 1 529 . 1 1 44 44 TRP NE1 N 15 130.166 0.300 . 1 . . . . 44 TRP NE1 . 10122 1 530 . 1 1 45 45 TRP H H 1 9.092 0.030 . 1 . . . . 45 TRP H . 10122 1 531 . 1 1 45 45 TRP HA H 1 5.453 0.030 . 1 . . . . 45 TRP HA . 10122 1 532 . 1 1 45 45 TRP HB2 H 1 2.777 0.030 . 2 . . . . 45 TRP HB2 . 10122 1 533 . 1 1 45 45 TRP HB3 H 1 2.174 0.030 . 2 . . . . 45 TRP HB3 . 10122 1 534 . 1 1 45 45 TRP HD1 H 1 7.361 0.030 . 1 . . . . 45 TRP HD1 . 10122 1 535 . 1 1 45 45 TRP HE1 H 1 10.484 0.030 . 1 . . . . 45 TRP HE1 . 10122 1 536 . 1 1 45 45 TRP HE3 H 1 7.300 0.030 . 1 . . . . 45 TRP HE3 . 10122 1 537 . 1 1 45 45 TRP HZ2 H 1 7.424 0.030 . 1 . . . . 45 TRP HZ2 . 10122 1 538 . 1 1 45 45 TRP HZ3 H 1 6.682 0.030 . 1 . . . . 45 TRP HZ3 . 10122 1 539 . 1 1 45 45 TRP HH2 H 1 7.146 0.030 . 1 . . . . 45 TRP HH2 . 10122 1 540 . 1 1 45 45 TRP C C 13 171.820 0.300 . 1 . . . . 45 TRP C . 10122 1 541 . 1 1 45 45 TRP CA C 13 52.326 0.300 . 1 . . . . 45 TRP CA . 10122 1 542 . 1 1 45 45 TRP CB C 13 33.779 0.300 . 1 . . . . 45 TRP CB . 10122 1 543 . 1 1 45 45 TRP CD1 C 13 122.759 0.300 . 1 . . . . 45 TRP CD1 . 10122 1 544 . 1 1 45 45 TRP CE3 C 13 120.239 0.300 . 1 . . . . 45 TRP CE3 . 10122 1 545 . 1 1 45 45 TRP CZ2 C 13 114.540 0.300 . 1 . . . . 45 TRP CZ2 . 10122 1 546 . 1 1 45 45 TRP CZ3 C 13 120.684 0.300 . 1 . . . . 45 TRP CZ3 . 10122 1 547 . 1 1 45 45 TRP CH2 C 13 124.245 0.300 . 1 . . . . 45 TRP CH2 . 10122 1 548 . 1 1 45 45 TRP N N 15 123.789 0.300 . 1 . . . . 45 TRP N . 10122 1 549 . 1 1 45 45 TRP NE1 N 15 129.908 0.300 . 1 . . . . 45 TRP NE1 . 10122 1 550 . 1 1 46 46 PHE H H 1 8.768 0.030 . 1 . . . . 46 PHE H . 10122 1 551 . 1 1 46 46 PHE HA H 1 4.686 0.030 . 1 . . . . 46 PHE HA . 10122 1 552 . 1 1 46 46 PHE HB2 H 1 2.064 0.030 . 2 . . . . 46 PHE HB2 . 10122 1 553 . 1 1 46 46 PHE HB3 H 1 0.305 0.030 . 2 . . . . 46 PHE HB3 . 10122 1 554 . 1 1 46 46 PHE HD1 H 1 5.751 0.030 . 1 . . . . 46 PHE HD1 . 10122 1 555 . 1 1 46 46 PHE HD2 H 1 5.751 0.030 . 1 . . . . 46 PHE HD2 . 10122 1 556 . 1 1 46 46 PHE HE1 H 1 7.084 0.030 . 1 . . . . 46 PHE HE1 . 10122 1 557 . 1 1 46 46 PHE HE2 H 1 7.084 0.030 . 1 . . . . 46 PHE HE2 . 10122 1 558 . 1 1 46 46 PHE C C 13 175.777 0.300 . 1 . . . . 46 PHE C . 10122 1 559 . 1 1 46 46 PHE CA C 13 54.829 0.300 . 1 . . . . 46 PHE CA . 10122 1 560 . 1 1 46 46 PHE CB C 13 40.883 0.300 . 1 . . . . 46 PHE CB . 10122 1 561 . 1 1 46 46 PHE CD1 C 13 131.101 0.300 . 1 . . . . 46 PHE CD1 . 10122 1 562 . 1 1 46 46 PHE CD2 C 13 131.101 0.300 . 1 . . . . 46 PHE CD2 . 10122 1 563 . 1 1 46 46 PHE CE1 C 13 130.156 0.300 . 1 . . . . 46 PHE CE1 . 10122 1 564 . 1 1 46 46 PHE CE2 C 13 130.156 0.300 . 1 . . . . 46 PHE CE2 . 10122 1 565 . 1 1 46 46 PHE N N 15 122.273 0.300 . 1 . . . . 46 PHE N . 10122 1 566 . 1 1 47 47 GLY H H 1 8.514 0.030 . 1 . . . . 47 GLY H . 10122 1 567 . 1 1 47 47 GLY HA2 H 1 4.624 0.030 . 2 . . . . 47 GLY HA2 . 10122 1 568 . 1 1 47 47 GLY HA3 H 1 3.885 0.030 . 2 . . . . 47 GLY HA3 . 10122 1 569 . 1 1 47 47 GLY C C 13 168.798 0.300 . 1 . . . . 47 GLY C . 10122 1 570 . 1 1 47 47 GLY CA C 13 45.732 0.300 . 1 . . . . 47 GLY CA . 10122 1 571 . 1 1 47 47 GLY N N 15 114.383 0.300 . 1 . . . . 47 GLY N . 10122 1 572 . 1 1 48 48 GLU H H 1 8.685 0.030 . 1 . . . . 48 GLU H . 10122 1 573 . 1 1 48 48 GLU HA H 1 5.557 0.030 . 1 . . . . 48 GLU HA . 10122 1 574 . 1 1 48 48 GLU HB2 H 1 1.777 0.030 . 2 . . . . 48 GLU HB2 . 10122 1 575 . 1 1 48 48 GLU HB3 H 1 1.848 0.030 . 2 . . . . 48 GLU HB3 . 10122 1 576 . 1 1 48 48 GLU HG2 H 1 2.045 0.030 . 2 . . . . 48 GLU HG2 . 10122 1 577 . 1 1 48 48 GLU HG3 H 1 2.107 0.030 . 2 . . . . 48 GLU HG3 . 10122 1 578 . 1 1 48 48 GLU C C 13 175.389 0.300 . 1 . . . . 48 GLU C . 10122 1 579 . 1 1 48 48 GLU CA C 13 53.534 0.300 . 1 . . . . 48 GLU CA . 10122 1 580 . 1 1 48 48 GLU CB C 13 34.553 0.300 . 1 . . . . 48 GLU CB . 10122 1 581 . 1 1 48 48 GLU CG C 13 35.734 0.300 . 1 . . . . 48 GLU CG . 10122 1 582 . 1 1 48 48 GLU N N 15 117.859 0.300 . 1 . . . . 48 GLU N . 10122 1 583 . 1 1 49 49 VAL H H 1 8.523 0.030 . 1 . . . . 49 VAL H . 10122 1 584 . 1 1 49 49 VAL HA H 1 4.329 0.030 . 1 . . . . 49 VAL HA . 10122 1 585 . 1 1 49 49 VAL HB H 1 2.205 0.030 . 1 . . . . 49 VAL HB . 10122 1 586 . 1 1 49 49 VAL HG11 H 1 0.516 0.030 . 1 . . . . 49 VAL HG1 . 10122 1 587 . 1 1 49 49 VAL HG12 H 1 0.516 0.030 . 1 . . . . 49 VAL HG1 . 10122 1 588 . 1 1 49 49 VAL HG13 H 1 0.516 0.030 . 1 . . . . 49 VAL HG1 . 10122 1 589 . 1 1 49 49 VAL HG21 H 1 0.897 0.030 . 1 . . . . 49 VAL HG2 . 10122 1 590 . 1 1 49 49 VAL HG22 H 1 0.897 0.030 . 1 . . . . 49 VAL HG2 . 10122 1 591 . 1 1 49 49 VAL HG23 H 1 0.897 0.030 . 1 . . . . 49 VAL HG2 . 10122 1 592 . 1 1 49 49 VAL C C 13 173.576 0.300 . 1 . . . . 49 VAL C . 10122 1 593 . 1 1 49 49 VAL CA C 13 61.739 0.300 . 1 . . . . 49 VAL CA . 10122 1 594 . 1 1 49 49 VAL CB C 13 32.993 0.300 . 1 . . . . 49 VAL CB . 10122 1 595 . 1 1 49 49 VAL CG1 C 13 21.180 0.300 . 2 . . . . 49 VAL CG1 . 10122 1 596 . 1 1 49 49 VAL CG2 C 13 19.219 0.300 . 2 . . . . 49 VAL CG2 . 10122 1 597 . 1 1 49 49 VAL N N 15 122.640 0.300 . 1 . . . . 49 VAL N . 10122 1 598 . 1 1 50 50 HIS H H 1 9.423 0.030 . 1 . . . . 50 HIS H . 10122 1 599 . 1 1 50 50 HIS HA H 1 4.513 0.030 . 1 . . . . 50 HIS HA . 10122 1 600 . 1 1 50 50 HIS HB2 H 1 3.464 0.030 . 1 . . . . 50 HIS HB2 . 10122 1 601 . 1 1 50 50 HIS HB3 H 1 3.464 0.030 . 1 . . . . 50 HIS HB3 . 10122 1 602 . 1 1 50 50 HIS HD2 H 1 7.332 0.030 . 1 . . . . 50 HIS HD2 . 10122 1 603 . 1 1 50 50 HIS HE1 H 1 8.514 0.030 . 1 . . . . 50 HIS HE1 . 10122 1 604 . 1 1 50 50 HIS C C 13 174.667 0.300 . 1 . . . . 50 HIS C . 10122 1 605 . 1 1 50 50 HIS CA C 13 56.033 0.300 . 1 . . . . 50 HIS CA . 10122 1 606 . 1 1 50 50 HIS CB C 13 27.137 0.300 . 1 . . . . 50 HIS CB . 10122 1 607 . 1 1 50 50 HIS CD2 C 13 119.929 0.300 . 1 . . . . 50 HIS CD2 . 10122 1 608 . 1 1 50 50 HIS CE1 C 13 136.749 0.300 . 1 . . . . 50 HIS CE1 . 10122 1 609 . 1 1 50 50 HIS N N 15 124.905 0.300 . 1 . . . . 50 HIS N . 10122 1 610 . 1 1 51 51 GLY H H 1 9.085 0.030 . 1 . . . . 51 GLY H . 10122 1 611 . 1 1 51 51 GLY HA2 H 1 4.209 0.030 . 2 . . . . 51 GLY HA2 . 10122 1 612 . 1 1 51 51 GLY HA3 H 1 3.688 0.030 . 2 . . . . 51 GLY HA3 . 10122 1 613 . 1 1 51 51 GLY C C 13 173.685 0.300 . 1 . . . . 51 GLY C . 10122 1 614 . 1 1 51 51 GLY CA C 13 45.381 0.300 . 1 . . . . 51 GLY CA . 10122 1 615 . 1 1 51 51 GLY N N 15 106.472 0.300 . 1 . . . . 51 GLY N . 10122 1 616 . 1 1 52 52 GLY H H 1 8.032 0.030 . 1 . . . . 52 GLY H . 10122 1 617 . 1 1 52 52 GLY HA2 H 1 4.628 0.030 . 2 . . . . 52 GLY HA2 . 10122 1 618 . 1 1 52 52 GLY HA3 H 1 3.745 0.030 . 2 . . . . 52 GLY HA3 . 10122 1 619 . 1 1 52 52 GLY C C 13 171.104 0.300 . 1 . . . . 52 GLY C . 10122 1 620 . 1 1 52 52 GLY CA C 13 43.477 0.300 . 1 . . . . 52 GLY CA . 10122 1 621 . 1 1 52 52 GLY N N 15 109.764 0.300 . 1 . . . . 52 GLY N . 10122 1 622 . 1 1 53 53 ARG H H 1 8.285 0.030 . 1 . . . . 53 ARG H . 10122 1 623 . 1 1 53 53 ARG HA H 1 5.574 0.030 . 1 . . . . 53 ARG HA . 10122 1 624 . 1 1 53 53 ARG HB2 H 1 1.559 0.030 . 1 . . . . 53 ARG HB2 . 10122 1 625 . 1 1 53 53 ARG HB3 H 1 1.559 0.030 . 1 . . . . 53 ARG HB3 . 10122 1 626 . 1 1 53 53 ARG HG2 H 1 1.328 0.030 . 2 . . . . 53 ARG HG2 . 10122 1 627 . 1 1 53 53 ARG HG3 H 1 1.572 0.030 . 2 . . . . 53 ARG HG3 . 10122 1 628 . 1 1 53 53 ARG HD2 H 1 3.183 0.030 . 2 . . . . 53 ARG HD2 . 10122 1 629 . 1 1 53 53 ARG HD3 H 1 3.021 0.030 . 2 . . . . 53 ARG HD3 . 10122 1 630 . 1 1 53 53 ARG HE H 1 7.434 0.030 . 1 . . . . 53 ARG HE . 10122 1 631 . 1 1 53 53 ARG C C 13 176.130 0.300 . 1 . . . . 53 ARG C . 10122 1 632 . 1 1 53 53 ARG CA C 13 53.825 0.300 . 1 . . . . 53 ARG CA . 10122 1 633 . 1 1 53 53 ARG CB C 13 33.938 0.300 . 1 . . . . 53 ARG CB . 10122 1 634 . 1 1 53 53 ARG CG C 13 27.273 0.300 . 1 . . . . 53 ARG CG . 10122 1 635 . 1 1 53 53 ARG CD C 13 43.478 0.300 . 1 . . . . 53 ARG CD . 10122 1 636 . 1 1 53 53 ARG N N 15 117.353 0.300 . 1 . . . . 53 ARG N . 10122 1 637 . 1 1 53 53 ARG NE N 15 108.017 0.300 . 1 . . . . 53 ARG NE . 10122 1 638 . 1 1 54 54 GLY H H 1 7.945 0.030 . 1 . . . . 54 GLY H . 10122 1 639 . 1 1 54 54 GLY HA2 H 1 4.019 0.030 . 1 . . . . 54 GLY HA2 . 10122 1 640 . 1 1 54 54 GLY HA3 H 1 4.019 0.030 . 1 . . . . 54 GLY HA3 . 10122 1 641 . 1 1 54 54 GLY C C 13 170.976 0.300 . 1 . . . . 54 GLY C . 10122 1 642 . 1 1 54 54 GLY CA C 13 45.381 0.300 . 1 . . . . 54 GLY CA . 10122 1 643 . 1 1 54 54 GLY N N 15 107.656 0.300 . 1 . . . . 54 GLY N . 10122 1 644 . 1 1 55 55 TRP H H 1 9.400 0.030 . 1 . . . . 55 TRP H . 10122 1 645 . 1 1 55 55 TRP HA H 1 5.954 0.030 . 1 . . . . 55 TRP HA . 10122 1 646 . 1 1 55 55 TRP HB2 H 1 3.525 0.030 . 2 . . . . 55 TRP HB2 . 10122 1 647 . 1 1 55 55 TRP HB3 H 1 3.171 0.030 . 2 . . . . 55 TRP HB3 . 10122 1 648 . 1 1 55 55 TRP HD1 H 1 7.752 0.030 . 1 . . . . 55 TRP HD1 . 10122 1 649 . 1 1 55 55 TRP HE1 H 1 10.264 0.030 . 1 . . . . 55 TRP HE1 . 10122 1 650 . 1 1 55 55 TRP HE3 H 1 6.929 0.030 . 1 . . . . 55 TRP HE3 . 10122 1 651 . 1 1 55 55 TRP HZ2 H 1 7.181 0.030 . 1 . . . . 55 TRP HZ2 . 10122 1 652 . 1 1 55 55 TRP HZ3 H 1 7.503 0.030 . 1 . . . . 55 TRP HZ3 . 10122 1 653 . 1 1 55 55 TRP HH2 H 1 7.026 0.030 . 1 . . . . 55 TRP HH2 . 10122 1 654 . 1 1 55 55 TRP C C 13 177.767 0.300 . 1 . . . . 55 TRP C . 10122 1 655 . 1 1 55 55 TRP CA C 13 56.838 0.300 . 1 . . . . 55 TRP CA . 10122 1 656 . 1 1 55 55 TRP CB C 13 31.675 0.300 . 1 . . . . 55 TRP CB . 10122 1 657 . 1 1 55 55 TRP CD1 C 13 127.752 0.300 . 1 . . . . 55 TRP CD1 . 10122 1 658 . 1 1 55 55 TRP CE3 C 13 121.109 0.300 . 1 . . . . 55 TRP CE3 . 10122 1 659 . 1 1 55 55 TRP CZ2 C 13 114.790 0.300 . 1 . . . . 55 TRP CZ2 . 10122 1 660 . 1 1 55 55 TRP CZ3 C 13 120.314 0.300 . 1 . . . . 55 TRP CZ3 . 10122 1 661 . 1 1 55 55 TRP CH2 C 13 124.143 0.300 . 1 . . . . 55 TRP CH2 . 10122 1 662 . 1 1 55 55 TRP N N 15 120.991 0.300 . 1 . . . . 55 TRP N . 10122 1 663 . 1 1 55 55 TRP NE1 N 15 131.712 0.300 . 1 . . . . 55 TRP NE1 . 10122 1 664 . 1 1 56 56 PHE H H 1 9.602 0.030 . 1 . . . . 56 PHE H . 10122 1 665 . 1 1 56 56 PHE HA H 1 4.870 0.030 . 1 . . . . 56 PHE HA . 10122 1 666 . 1 1 56 56 PHE HB2 H 1 3.270 0.030 . 2 . . . . 56 PHE HB2 . 10122 1 667 . 1 1 56 56 PHE HB3 H 1 2.412 0.030 . 2 . . . . 56 PHE HB3 . 10122 1 668 . 1 1 56 56 PHE HD1 H 1 6.984 0.030 . 1 . . . . 56 PHE HD1 . 10122 1 669 . 1 1 56 56 PHE HD2 H 1 6.984 0.030 . 1 . . . . 56 PHE HD2 . 10122 1 670 . 1 1 56 56 PHE HE1 H 1 6.806 0.030 . 1 . . . . 56 PHE HE1 . 10122 1 671 . 1 1 56 56 PHE HE2 H 1 6.806 0.030 . 1 . . . . 56 PHE HE2 . 10122 1 672 . 1 1 56 56 PHE HZ H 1 6.980 0.030 . 1 . . . . 56 PHE HZ . 10122 1 673 . 1 1 56 56 PHE C C 13 170.012 0.300 . 1 . . . . 56 PHE C . 10122 1 674 . 1 1 56 56 PHE CA C 13 55.462 0.300 . 1 . . . . 56 PHE CA . 10122 1 675 . 1 1 56 56 PHE CB C 13 38.746 0.300 . 1 . . . . 56 PHE CB . 10122 1 676 . 1 1 56 56 PHE CD1 C 13 134.089 0.300 . 1 . . . . 56 PHE CD1 . 10122 1 677 . 1 1 56 56 PHE CD2 C 13 134.089 0.300 . 1 . . . . 56 PHE CD2 . 10122 1 678 . 1 1 56 56 PHE CE1 C 13 129.540 0.300 . 1 . . . . 56 PHE CE1 . 10122 1 679 . 1 1 56 56 PHE CE2 C 13 129.540 0.300 . 1 . . . . 56 PHE CE2 . 10122 1 680 . 1 1 56 56 PHE CZ C 13 127.665 0.300 . 1 . . . . 56 PHE CZ . 10122 1 681 . 1 1 56 56 PHE N N 15 117.108 0.300 . 1 . . . . 56 PHE N . 10122 1 682 . 1 1 57 57 PRO HA H 1 3.368 0.030 . 1 . . . . 57 PRO HA . 10122 1 683 . 1 1 57 57 PRO HB2 H 1 0.949 0.030 . 2 . . . . 57 PRO HB2 . 10122 1 684 . 1 1 57 57 PRO HB3 H 1 1.125 0.030 . 2 . . . . 57 PRO HB3 . 10122 1 685 . 1 1 57 57 PRO HG2 H 1 0.045 0.030 . 2 . . . . 57 PRO HG2 . 10122 1 686 . 1 1 57 57 PRO HG3 H 1 0.450 0.030 . 2 . . . . 57 PRO HG3 . 10122 1 687 . 1 1 57 57 PRO HD2 H 1 1.721 0.030 . 2 . . . . 57 PRO HD2 . 10122 1 688 . 1 1 57 57 PRO HD3 H 1 1.793 0.030 . 2 . . . . 57 PRO HD3 . 10122 1 689 . 1 1 57 57 PRO C C 13 177.690 0.300 . 1 . . . . 57 PRO C . 10122 1 690 . 1 1 57 57 PRO CA C 13 60.868 0.300 . 1 . . . . 57 PRO CA . 10122 1 691 . 1 1 57 57 PRO CB C 13 30.147 0.300 . 1 . . . . 57 PRO CB . 10122 1 692 . 1 1 57 57 PRO CG C 13 26.535 0.300 . 1 . . . . 57 PRO CG . 10122 1 693 . 1 1 57 57 PRO CD C 13 49.111 0.300 . 1 . . . . 57 PRO CD . 10122 1 694 . 1 1 58 58 LYS H H 1 7.315 0.030 . 1 . . . . 58 LYS H . 10122 1 695 . 1 1 58 58 LYS HA H 1 2.876 0.030 . 1 . . . . 58 LYS HA . 10122 1 696 . 1 1 58 58 LYS HB2 H 1 -0.102 0.030 . 1 . . . . 58 LYS HB2 . 10122 1 697 . 1 1 58 58 LYS HB3 H 1 -0.102 0.030 . 1 . . . . 58 LYS HB3 . 10122 1 698 . 1 1 58 58 LYS HG2 H 1 0.457 0.030 . 2 . . . . 58 LYS HG2 . 10122 1 699 . 1 1 58 58 LYS HG3 H 1 0.846 0.030 . 2 . . . . 58 LYS HG3 . 10122 1 700 . 1 1 58 58 LYS HD2 H 1 1.375 0.030 . 2 . . . . 58 LYS HD2 . 10122 1 701 . 1 1 58 58 LYS HD3 H 1 1.478 0.030 . 2 . . . . 58 LYS HD3 . 10122 1 702 . 1 1 58 58 LYS HE2 H 1 2.894 0.030 . 2 . . . . 58 LYS HE2 . 10122 1 703 . 1 1 58 58 LYS HE3 H 1 2.945 0.030 . 2 . . . . 58 LYS HE3 . 10122 1 704 . 1 1 58 58 LYS C C 13 176.104 0.300 . 1 . . . . 58 LYS C . 10122 1 705 . 1 1 58 58 LYS CA C 13 57.914 0.300 . 1 . . . . 58 LYS CA . 10122 1 706 . 1 1 58 58 LYS CB C 13 29.259 0.300 . 1 . . . . 58 LYS CB . 10122 1 707 . 1 1 58 58 LYS CG C 13 23.088 0.300 . 1 . . . . 58 LYS CG . 10122 1 708 . 1 1 58 58 LYS CD C 13 29.395 0.300 . 1 . . . . 58 LYS CD . 10122 1 709 . 1 1 58 58 LYS CE C 13 42.177 0.300 . 1 . . . . 58 LYS CE . 10122 1 710 . 1 1 58 58 LYS N N 15 124.948 0.300 . 1 . . . . 58 LYS N . 10122 1 711 . 1 1 59 59 SER H H 1 7.745 0.030 . 1 . . . . 59 SER H . 10122 1 712 . 1 1 59 59 SER HA H 1 4.026 0.030 . 1 . . . . 59 SER HA . 10122 1 713 . 1 1 59 59 SER HB2 H 1 3.822 0.030 . 2 . . . . 59 SER HB2 . 10122 1 714 . 1 1 59 59 SER HB3 H 1 3.646 0.030 . 2 . . . . 59 SER HB3 . 10122 1 715 . 1 1 59 59 SER C C 13 175.340 0.300 . 1 . . . . 59 SER C . 10122 1 716 . 1 1 59 59 SER CA C 13 59.158 0.300 . 1 . . . . 59 SER CA . 10122 1 717 . 1 1 59 59 SER CB C 13 62.407 0.300 . 1 . . . . 59 SER CB . 10122 1 718 . 1 1 59 59 SER N N 15 112.354 0.300 . 1 . . . . 59 SER N . 10122 1 719 . 1 1 60 60 TYR H H 1 7.484 0.030 . 1 . . . . 60 TYR H . 10122 1 720 . 1 1 60 60 TYR HA H 1 4.395 0.030 . 1 . . . . 60 TYR HA . 10122 1 721 . 1 1 60 60 TYR HB2 H 1 3.044 0.030 . 2 . . . . 60 TYR HB2 . 10122 1 722 . 1 1 60 60 TYR HB3 H 1 3.540 0.030 . 2 . . . . 60 TYR HB3 . 10122 1 723 . 1 1 60 60 TYR HD1 H 1 6.857 0.030 . 1 . . . . 60 TYR HD1 . 10122 1 724 . 1 1 60 60 TYR HD2 H 1 6.857 0.030 . 1 . . . . 60 TYR HD2 . 10122 1 725 . 1 1 60 60 TYR HE1 H 1 6.664 0.030 . 1 . . . . 60 TYR HE1 . 10122 1 726 . 1 1 60 60 TYR HE2 H 1 6.664 0.030 . 1 . . . . 60 TYR HE2 . 10122 1 727 . 1 1 60 60 TYR C C 13 174.806 0.300 . 1 . . . . 60 TYR C . 10122 1 728 . 1 1 60 60 TYR CA C 13 57.825 0.300 . 1 . . . . 60 TYR CA . 10122 1 729 . 1 1 60 60 TYR CB C 13 37.525 0.300 . 1 . . . . 60 TYR CB . 10122 1 730 . 1 1 60 60 TYR CD1 C 13 131.292 0.300 . 1 . . . . 60 TYR CD1 . 10122 1 731 . 1 1 60 60 TYR CD2 C 13 131.292 0.300 . 1 . . . . 60 TYR CD2 . 10122 1 732 . 1 1 60 60 TYR CE1 C 13 117.985 0.300 . 1 . . . . 60 TYR CE1 . 10122 1 733 . 1 1 60 60 TYR CE2 C 13 117.985 0.300 . 1 . . . . 60 TYR CE2 . 10122 1 734 . 1 1 60 60 TYR N N 15 120.930 0.300 . 1 . . . . 60 TYR N . 10122 1 735 . 1 1 61 61 VAL H H 1 7.524 0.030 . 1 . . . . 61 VAL H . 10122 1 736 . 1 1 61 61 VAL HA H 1 5.300 0.030 . 1 . . . . 61 VAL HA . 10122 1 737 . 1 1 61 61 VAL HB H 1 1.691 0.030 . 1 . . . . 61 VAL HB . 10122 1 738 . 1 1 61 61 VAL HG11 H 1 0.256 0.030 . 1 . . . . 61 VAL HG1 . 10122 1 739 . 1 1 61 61 VAL HG12 H 1 0.256 0.030 . 1 . . . . 61 VAL HG1 . 10122 1 740 . 1 1 61 61 VAL HG13 H 1 0.256 0.030 . 1 . . . . 61 VAL HG1 . 10122 1 741 . 1 1 61 61 VAL HG21 H 1 0.709 0.030 . 1 . . . . 61 VAL HG2 . 10122 1 742 . 1 1 61 61 VAL HG22 H 1 0.709 0.030 . 1 . . . . 61 VAL HG2 . 10122 1 743 . 1 1 61 61 VAL HG23 H 1 0.709 0.030 . 1 . . . . 61 VAL HG2 . 10122 1 744 . 1 1 61 61 VAL C C 13 173.095 0.300 . 1 . . . . 61 VAL C . 10122 1 745 . 1 1 61 61 VAL CA C 13 57.811 0.300 . 1 . . . . 61 VAL CA . 10122 1 746 . 1 1 61 61 VAL CB C 13 35.300 0.300 . 1 . . . . 61 VAL CB . 10122 1 747 . 1 1 61 61 VAL CG1 C 13 21.162 0.300 . 2 . . . . 61 VAL CG1 . 10122 1 748 . 1 1 61 61 VAL CG2 C 13 19.588 0.300 . 2 . . . . 61 VAL CG2 . 10122 1 749 . 1 1 61 61 VAL N N 15 109.811 0.300 . 1 . . . . 61 VAL N . 10122 1 750 . 1 1 62 62 LYS H H 1 8.476 0.030 . 1 . . . . 62 LYS H . 10122 1 751 . 1 1 62 62 LYS HA H 1 4.837 0.030 . 1 . . . . 62 LYS HA . 10122 1 752 . 1 1 62 62 LYS HB2 H 1 1.757 0.030 . 1 . . . . 62 LYS HB2 . 10122 1 753 . 1 1 62 62 LYS HB3 H 1 1.757 0.030 . 1 . . . . 62 LYS HB3 . 10122 1 754 . 1 1 62 62 LYS HG2 H 1 1.441 0.030 . 1 . . . . 62 LYS HG2 . 10122 1 755 . 1 1 62 62 LYS HG3 H 1 1.441 0.030 . 1 . . . . 62 LYS HG3 . 10122 1 756 . 1 1 62 62 LYS HD2 H 1 1.691 0.030 . 1 . . . . 62 LYS HD2 . 10122 1 757 . 1 1 62 62 LYS HD3 H 1 1.691 0.030 . 1 . . . . 62 LYS HD3 . 10122 1 758 . 1 1 62 62 LYS HE2 H 1 2.944 0.030 . 1 . . . . 62 LYS HE2 . 10122 1 759 . 1 1 62 62 LYS HE3 H 1 2.944 0.030 . 1 . . . . 62 LYS HE3 . 10122 1 760 . 1 1 62 62 LYS C C 13 175.499 0.300 . 1 . . . . 62 LYS C . 10122 1 761 . 1 1 62 62 LYS CA C 13 53.842 0.300 . 1 . . . . 62 LYS CA . 10122 1 762 . 1 1 62 62 LYS CB C 13 35.959 0.300 . 1 . . . . 62 LYS CB . 10122 1 763 . 1 1 62 62 LYS CG C 13 23.843 0.300 . 1 . . . . 62 LYS CG . 10122 1 764 . 1 1 62 62 LYS CD C 13 29.219 0.300 . 1 . . . . 62 LYS CD . 10122 1 765 . 1 1 62 62 LYS CE C 13 41.762 0.300 . 1 . . . . 62 LYS CE . 10122 1 766 . 1 1 62 62 LYS N N 15 118.626 0.300 . 1 . . . . 62 LYS N . 10122 1 767 . 1 1 63 63 ILE H H 1 8.967 0.030 . 1 . . . . 63 ILE H . 10122 1 768 . 1 1 63 63 ILE HA H 1 4.250 0.030 . 1 . . . . 63 ILE HA . 10122 1 769 . 1 1 63 63 ILE HB H 1 1.942 0.030 . 1 . . . . 63 ILE HB . 10122 1 770 . 1 1 63 63 ILE HG12 H 1 1.804 0.030 . 2 . . . . 63 ILE HG12 . 10122 1 771 . 1 1 63 63 ILE HG13 H 1 1.451 0.030 . 2 . . . . 63 ILE HG13 . 10122 1 772 . 1 1 63 63 ILE HG21 H 1 0.978 0.030 . 1 . . . . 63 ILE HG2 . 10122 1 773 . 1 1 63 63 ILE HG22 H 1 0.978 0.030 . 1 . . . . 63 ILE HG2 . 10122 1 774 . 1 1 63 63 ILE HG23 H 1 0.978 0.030 . 1 . . . . 63 ILE HG2 . 10122 1 775 . 1 1 63 63 ILE HD11 H 1 0.930 0.030 . 1 . . . . 63 ILE HD1 . 10122 1 776 . 1 1 63 63 ILE HD12 H 1 0.930 0.030 . 1 . . . . 63 ILE HD1 . 10122 1 777 . 1 1 63 63 ILE HD13 H 1 0.930 0.030 . 1 . . . . 63 ILE HD1 . 10122 1 778 . 1 1 63 63 ILE C C 13 175.704 0.300 . 1 . . . . 63 ILE C . 10122 1 779 . 1 1 63 63 ILE CA C 13 61.527 0.300 . 1 . . . . 63 ILE CA . 10122 1 780 . 1 1 63 63 ILE CB C 13 37.723 0.300 . 1 . . . . 63 ILE CB . 10122 1 781 . 1 1 63 63 ILE CG1 C 13 27.846 0.300 . 1 . . . . 63 ILE CG1 . 10122 1 782 . 1 1 63 63 ILE CG2 C 13 17.367 0.300 . 1 . . . . 63 ILE CG2 . 10122 1 783 . 1 1 63 63 ILE CD1 C 13 12.158 0.300 . 1 . . . . 63 ILE CD1 . 10122 1 784 . 1 1 63 63 ILE N N 15 127.087 0.300 . 1 . . . . 63 ILE N . 10122 1 785 . 1 1 64 64 ILE H H 1 8.544 0.030 . 1 . . . . 64 ILE H . 10122 1 786 . 1 1 64 64 ILE HA H 1 4.591 0.030 . 1 . . . . 64 ILE HA . 10122 1 787 . 1 1 64 64 ILE HB H 1 1.767 0.030 . 1 . . . . 64 ILE HB . 10122 1 788 . 1 1 64 64 ILE HG12 H 1 0.986 0.030 . 2 . . . . 64 ILE HG12 . 10122 1 789 . 1 1 64 64 ILE HG13 H 1 1.478 0.030 . 2 . . . . 64 ILE HG13 . 10122 1 790 . 1 1 64 64 ILE HG21 H 1 0.913 0.030 . 1 . . . . 64 ILE HG2 . 10122 1 791 . 1 1 64 64 ILE HG22 H 1 0.913 0.030 . 1 . . . . 64 ILE HG2 . 10122 1 792 . 1 1 64 64 ILE HG23 H 1 0.913 0.030 . 1 . . . . 64 ILE HG2 . 10122 1 793 . 1 1 64 64 ILE HD11 H 1 0.762 0.030 . 1 . . . . 64 ILE HD1 . 10122 1 794 . 1 1 64 64 ILE HD12 H 1 0.762 0.030 . 1 . . . . 64 ILE HD1 . 10122 1 795 . 1 1 64 64 ILE HD13 H 1 0.762 0.030 . 1 . . . . 64 ILE HD1 . 10122 1 796 . 1 1 64 64 ILE C C 13 173.540 0.300 . 1 . . . . 64 ILE C . 10122 1 797 . 1 1 64 64 ILE CA C 13 57.931 0.300 . 1 . . . . 64 ILE CA . 10122 1 798 . 1 1 64 64 ILE CB C 13 38.424 0.300 . 1 . . . . 64 ILE CB . 10122 1 799 . 1 1 64 64 ILE CG1 C 13 26.486 0.300 . 1 . . . . 64 ILE CG1 . 10122 1 800 . 1 1 64 64 ILE CG2 C 13 17.070 0.300 . 1 . . . . 64 ILE CG2 . 10122 1 801 . 1 1 64 64 ILE CD1 C 13 13.547 0.300 . 1 . . . . 64 ILE CD1 . 10122 1 802 . 1 1 64 64 ILE N N 15 127.765 0.300 . 1 . . . . 64 ILE N . 10122 1 803 . 1 1 65 65 PRO HA H 1 4.454 0.030 . 1 . . . . 65 PRO HA . 10122 1 804 . 1 1 65 65 PRO HB2 H 1 2.333 0.030 . 2 . . . . 65 PRO HB2 . 10122 1 805 . 1 1 65 65 PRO HB3 H 1 1.964 0.030 . 2 . . . . 65 PRO HB3 . 10122 1 806 . 1 1 65 65 PRO HG2 H 1 1.984 0.030 . 2 . . . . 65 PRO HG2 . 10122 1 807 . 1 1 65 65 PRO HG3 H 1 2.074 0.030 . 2 . . . . 65 PRO HG3 . 10122 1 808 . 1 1 65 65 PRO HD2 H 1 3.724 0.030 . 2 . . . . 65 PRO HD2 . 10122 1 809 . 1 1 65 65 PRO HD3 H 1 3.993 0.030 . 2 . . . . 65 PRO HD3 . 10122 1 810 . 1 1 65 65 PRO C C 13 177.670 0.300 . 1 . . . . 65 PRO C . 10122 1 811 . 1 1 65 65 PRO CA C 13 62.858 0.300 . 1 . . . . 65 PRO CA . 10122 1 812 . 1 1 65 65 PRO CB C 13 31.861 0.300 . 1 . . . . 65 PRO CB . 10122 1 813 . 1 1 65 65 PRO CG C 13 27.108 0.300 . 1 . . . . 65 PRO CG . 10122 1 814 . 1 1 65 65 PRO CD C 13 50.704 0.300 . 1 . . . . 65 PRO CD . 10122 1 815 . 1 1 66 66 GLY H H 1 8.545 0.030 . 1 . . . . 66 GLY H . 10122 1 816 . 1 1 66 66 GLY HA2 H 1 4.024 0.030 . 2 . . . . 66 GLY HA2 . 10122 1 817 . 1 1 66 66 GLY HA3 H 1 3.974 0.030 . 2 . . . . 66 GLY HA3 . 10122 1 818 . 1 1 66 66 GLY C C 13 174.163 0.300 . 1 . . . . 66 GLY C . 10122 1 819 . 1 1 66 66 GLY CA C 13 45.064 0.300 . 1 . . . . 66 GLY CA . 10122 1 820 . 1 1 66 66 GLY N N 15 109.918 0.300 . 1 . . . . 66 GLY N . 10122 1 821 . 1 1 67 67 SER H H 1 8.244 0.030 . 1 . . . . 67 SER H . 10122 1 822 . 1 1 67 67 SER HA H 1 4.426 0.030 . 1 . . . . 67 SER HA . 10122 1 823 . 1 1 67 67 SER HB2 H 1 3.831 0.030 . 2 . . . . 67 SER HB2 . 10122 1 824 . 1 1 67 67 SER HB3 H 1 3.937 0.030 . 2 . . . . 67 SER HB3 . 10122 1 825 . 1 1 67 67 SER C C 13 174.285 0.300 . 1 . . . . 67 SER C . 10122 1 826 . 1 1 67 67 SER CA C 13 58.234 0.300 . 1 . . . . 67 SER CA . 10122 1 827 . 1 1 67 67 SER CB C 13 63.313 0.300 . 1 . . . . 67 SER CB . 10122 1 828 . 1 1 67 67 SER N N 15 115.475 0.300 . 1 . . . . 67 SER N . 10122 1 829 . 1 1 68 68 GLU H H 1 8.653 0.030 . 1 . . . . 68 GLU H . 10122 1 830 . 1 1 68 68 GLU HA H 1 4.369 0.030 . 1 . . . . 68 GLU HA . 10122 1 831 . 1 1 68 68 GLU HB2 H 1 1.942 0.030 . 2 . . . . 68 GLU HB2 . 10122 1 832 . 1 1 68 68 GLU HB3 H 1 2.096 0.030 . 2 . . . . 68 GLU HB3 . 10122 1 833 . 1 1 68 68 GLU HG2 H 1 2.248 0.030 . 1 . . . . 68 GLU HG2 . 10122 1 834 . 1 1 68 68 GLU HG3 H 1 2.248 0.030 . 1 . . . . 68 GLU HG3 . 10122 1 835 . 1 1 68 68 GLU C C 13 176.140 0.300 . 1 . . . . 68 GLU C . 10122 1 836 . 1 1 68 68 GLU CA C 13 56.415 0.300 . 1 . . . . 68 GLU CA . 10122 1 837 . 1 1 68 68 GLU CB C 13 29.596 0.300 . 1 . . . . 68 GLU CB . 10122 1 838 . 1 1 68 68 GLU CG C 13 35.651 0.300 . 1 . . . . 68 GLU CG . 10122 1 839 . 1 1 68 68 GLU N N 15 123.005 0.300 . 1 . . . . 68 GLU N . 10122 1 840 . 1 1 69 69 SER H H 1 8.287 0.030 . 1 . . . . 69 SER H . 10122 1 841 . 1 1 69 69 SER HA H 1 4.501 0.030 . 1 . . . . 69 SER HA . 10122 1 842 . 1 1 69 69 SER HB2 H 1 3.860 0.030 . 1 . . . . 69 SER HB2 . 10122 1 843 . 1 1 69 69 SER HB3 H 1 3.860 0.030 . 1 . . . . 69 SER HB3 . 10122 1 844 . 1 1 69 69 SER C C 13 174.139 0.300 . 1 . . . . 69 SER C . 10122 1 845 . 1 1 69 69 SER CA C 13 57.997 0.300 . 1 . . . . 69 SER CA . 10122 1 846 . 1 1 69 69 SER CB C 13 63.478 0.300 . 1 . . . . 69 SER CB . 10122 1 847 . 1 1 69 69 SER N N 15 116.780 0.300 . 1 . . . . 69 SER N . 10122 1 848 . 1 1 70 70 GLY H H 1 8.203 0.030 . 1 . . . . 70 GLY H . 10122 1 849 . 1 1 70 70 GLY HA2 H 1 4.149 0.030 . 2 . . . . 70 GLY HA2 . 10122 1 850 . 1 1 70 70 GLY HA3 H 1 4.071 0.030 . 2 . . . . 70 GLY HA3 . 10122 1 851 . 1 1 70 70 GLY C C 13 171.347 0.300 . 1 . . . . 70 GLY C . 10122 1 852 . 1 1 70 70 GLY CA C 13 44.253 0.300 . 1 . . . . 70 GLY CA . 10122 1 853 . 1 1 70 70 GLY N N 15 110.968 0.300 . 1 . . . . 70 GLY N . 10122 1 854 . 1 1 71 71 PRO HA H 1 4.475 0.030 . 1 . . . . 71 PRO HA . 10122 1 855 . 1 1 71 71 PRO HB2 H 1 1.948 0.030 . 2 . . . . 71 PRO HB2 . 10122 1 856 . 1 1 71 71 PRO HB3 H 1 2.264 0.030 . 2 . . . . 71 PRO HB3 . 10122 1 857 . 1 1 71 71 PRO HG2 H 1 1.985 0.030 . 1 . . . . 71 PRO HG2 . 10122 1 858 . 1 1 71 71 PRO HG3 H 1 1.985 0.030 . 1 . . . . 71 PRO HG3 . 10122 1 859 . 1 1 71 71 PRO HD2 H 1 3.599 0.030 . 1 . . . . 71 PRO HD2 . 10122 1 860 . 1 1 71 71 PRO HD3 H 1 3.599 0.030 . 1 . . . . 71 PRO HD3 . 10122 1 861 . 1 1 71 71 PRO C C 13 177.211 0.300 . 1 . . . . 71 PRO C . 10122 1 862 . 1 1 71 71 PRO CA C 13 62.752 0.300 . 1 . . . . 71 PRO CA . 10122 1 863 . 1 1 71 71 PRO CB C 13 31.771 0.300 . 1 . . . . 71 PRO CB . 10122 1 864 . 1 1 71 71 PRO CG C 13 26.700 0.300 . 1 . . . . 71 PRO CG . 10122 1 865 . 1 1 71 71 PRO CD C 13 49.360 0.300 . 1 . . . . 71 PRO CD . 10122 1 866 . 1 1 72 72 SER H H 1 8.513 0.030 . 1 . . . . 72 SER H . 10122 1 867 . 1 1 72 72 SER HA H 1 4.541 0.030 . 1 . . . . 72 SER HA . 10122 1 868 . 1 1 72 72 SER HB2 H 1 3.879 0.030 . 1 . . . . 72 SER HB2 . 10122 1 869 . 1 1 72 72 SER HB3 H 1 3.879 0.030 . 1 . . . . 72 SER HB3 . 10122 1 870 . 1 1 72 72 SER C C 13 174.309 0.300 . 1 . . . . 72 SER C . 10122 1 871 . 1 1 72 72 SER CA C 13 57.970 0.300 . 1 . . . . 72 SER CA . 10122 1 872 . 1 1 72 72 SER CB C 13 63.642 0.300 . 1 . . . . 72 SER CB . 10122 1 873 . 1 1 72 72 SER N N 15 116.744 0.300 . 1 . . . . 72 SER N . 10122 1 stop_ save_