data_11555 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11555 _Entry.Title ; Structure of the YAM domain of E. coli Transporter YajR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-27 _Entry.Accession_date 2014-02-27 _Entry.Last_release_date 2014-06-30 _Entry.Original_release_date 2014-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.61 _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 Xuehui Liu . . . 11555 2 Wei Feng . . . 11555 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 'not applicable' 'not applicable' . 11555 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ferredoxin like' . 11555 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11555 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 285 11555 '15N chemical shifts' 68 11555 '1H chemical shifts' 458 11555 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 . . 2014-06-30 2014-02-27 original author . 11555 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11555 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24952155 _Citation.Full_citation . _Citation.Title 'Atomic Resolution Structure of the E. coli YajR Transporter YAM Domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _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 Daohua Jiang . . . 11555 1 2 Xuejun Zhang . C . 11555 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11555 _Assembly.ID 1 _Assembly.Name 'the YAM domain of E. coli Transporter YajR' _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 entity 1 $entity A . yes native no no . . . 11555 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 yes PDB 2ru9 . . . . 'Structure from this entry' . 11555 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11555 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGKEPPYVSSLRIEIPADIA ANEALKVRLLETEGVKEVLI AEEEHSAYVKIDSKVTNRFE VEQAIRQALEHHHHHH ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7876.034 _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 2RU9 . "Structure Of The Yam Domain Of E. Coli Transporter Yajr" . . . . . 100.00 76 100.00 100.00 3.82e-45 . . . . 11555 1 2 no PDB 3WDO . "Structure Of E. Coli Yajr Transporter" . . . . . 88.16 453 100.00 100.00 7.06e-36 . . . . 11555 1 3 no PDB 4Q2L . "Atomic Resolution Structure Of The E. Coli Yajr Transporter Yam Domain" . . . . . 86.84 70 100.00 100.00 9.32e-37 . . . . 11555 1 4 no PDB 4Q2M . "Structure Of The E. Coli Yajr Transporter Yam Domain Combined Iodine" . . . . . 86.84 70 100.00 100.00 9.32e-37 . . . . 11555 1 5 no DBJ BAG75973 . "putative transport protein [Escherichia coli SE11]" . . . . . 86.84 454 100.00 100.00 2.73e-35 . . . . 11555 1 6 no DBJ BAI23798 . "predicted transporter [Escherichia coli O26:H11 str. 11368]" . . . . . 86.84 454 98.48 100.00 4.21e-35 . . . . 11555 1 7 no DBJ BAI29269 . "predicted transporter [Escherichia coli O103:H2 str. 12009]" . . . . . 86.84 454 100.00 100.00 2.73e-35 . . . . 11555 1 8 no DBJ BAI34436 . "predicted transporter [Escherichia coli O111:H- str. 11128]" . . . . . 86.84 454 98.48 100.00 4.21e-35 . . . . 11555 1 9 no DBJ BAI53927 . "putative transport protein [Escherichia coli SE15]" . . . . . 86.84 456 96.97 100.00 2.07e-34 . . . . 11555 1 10 no EMBL CAP74961 . "Inner membrane transport protein yajR [Escherichia coli LF82]" . . . . . 86.84 454 96.97 100.00 2.04e-34 . . . . 11555 1 11 no EMBL CAQ30896 . "YajR MFS transporter [Escherichia coli BL21(DE3)]" . . . . . 86.84 454 100.00 100.00 2.73e-35 . . . . 11555 1 12 no EMBL CAQ90093 . "putative transporter, major facilitator family [Escherichia fergusonii ATCC 35469]" . . . . . 86.84 454 98.48 98.48 2.04e-34 . . . . 11555 1 13 no EMBL CAQ97299 . "putative transporter, major facilitator family [Escherichia coli IAI1]" . . . . . 86.84 454 98.48 100.00 4.21e-35 . . . . 11555 1 14 no EMBL CAR01770 . "putative transporter, major facilitator family [Escherichia coli S88]" . . . . . 86.84 454 96.97 100.00 2.04e-34 . . . . 11555 1 15 no GB AAN79016 . "Hypothetical transport protein yajR [Escherichia coli CFT073]" . . . . . 86.84 520 96.97 100.00 2.74e-34 . . . . 11555 1 16 no GB AAZ87180 . "putative transport protein [Shigella sonnei Ss046]" . . . . . 86.84 456 100.00 100.00 2.77e-35 . . . . 11555 1 17 no GB ABB60522 . "putative transport protein [Shigella dysenteriae Sd197]" . . . . . 86.84 456 98.48 100.00 1.35e-34 . . . . 11555 1 18 no GB ABE05951 . "hypothetical transport protein YajR [Escherichia coli UTI89]" . . . . . 86.84 520 96.97 100.00 2.74e-34 . . . . 11555 1 19 no GB ABG68516 . "hypothetical transport protein YajR [Escherichia coli 536]" . . . . . 86.84 454 96.97 100.00 2.04e-34 . . . . 11555 1 20 no REF WP_001000941 . "MULTISPECIES: membrane protein [Escherichia]" . . . . . 86.84 454 96.97 96.97 1.64e-33 . . . . 11555 1 21 no REF WP_001000945 . "membrane protein [Escherichia coli]" . . . . . 86.84 454 100.00 100.00 2.73e-35 . . . . 11555 1 22 no REF WP_001000947 . "membrane protein [Escherichia coli]" . . . . . 86.84 454 100.00 100.00 2.73e-35 . . . . 11555 1 23 no REF WP_001000948 . "membrane protein [Escherichia fergusonii]" . . . . . 86.84 454 96.97 96.97 8.18e-34 . . . . 11555 1 24 no REF WP_001000951 . "transporter [Escherichia coli]" . . . . . 86.84 454 100.00 100.00 2.73e-35 . . . . 11555 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 0 MET . 11555 1 2 1 GLY . 11555 1 3 2 LYS . 11555 1 4 3 GLU . 11555 1 5 4 PRO . 11555 1 6 5 PRO . 11555 1 7 6 TYR . 11555 1 8 7 VAL . 11555 1 9 8 SER . 11555 1 10 9 SER . 11555 1 11 10 LEU . 11555 1 12 11 ARG . 11555 1 13 12 ILE . 11555 1 14 13 GLU . 11555 1 15 14 ILE . 11555 1 16 15 PRO . 11555 1 17 16 ALA . 11555 1 18 17 ASP . 11555 1 19 18 ILE . 11555 1 20 19 ALA . 11555 1 21 20 ALA . 11555 1 22 21 ASN . 11555 1 23 22 GLU . 11555 1 24 23 ALA . 11555 1 25 24 LEU . 11555 1 26 25 LYS . 11555 1 27 26 VAL . 11555 1 28 27 ARG . 11555 1 29 28 LEU . 11555 1 30 29 LEU . 11555 1 31 30 GLU . 11555 1 32 31 THR . 11555 1 33 32 GLU . 11555 1 34 33 GLY . 11555 1 35 34 VAL . 11555 1 36 35 LYS . 11555 1 37 36 GLU . 11555 1 38 37 VAL . 11555 1 39 38 LEU . 11555 1 40 39 ILE . 11555 1 41 40 ALA . 11555 1 42 41 GLU . 11555 1 43 42 GLU . 11555 1 44 43 GLU . 11555 1 45 44 HIS . 11555 1 46 45 SER . 11555 1 47 46 ALA . 11555 1 48 47 TYR . 11555 1 49 48 VAL . 11555 1 50 49 LYS . 11555 1 51 50 ILE . 11555 1 52 51 ASP . 11555 1 53 52 SER . 11555 1 54 53 LYS . 11555 1 55 54 VAL . 11555 1 56 55 THR . 11555 1 57 56 ASN . 11555 1 58 57 ARG . 11555 1 59 58 PHE . 11555 1 60 59 GLU . 11555 1 61 60 VAL . 11555 1 62 61 GLU . 11555 1 63 62 GLN . 11555 1 64 63 ALA . 11555 1 65 64 ILE . 11555 1 66 65 ARG . 11555 1 67 66 GLN . 11555 1 68 67 ALA . 11555 1 69 68 LEU . 11555 1 70 69 GLU . 11555 1 71 70 HIS . 11555 1 72 71 HIS . 11555 1 73 72 HIS . 11555 1 74 73 HIS . 11555 1 75 74 HIS . 11555 1 76 75 HIS . 11555 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 11555 1 . GLY 2 2 11555 1 . LYS 3 3 11555 1 . GLU 4 4 11555 1 . PRO 5 5 11555 1 . PRO 6 6 11555 1 . TYR 7 7 11555 1 . VAL 8 8 11555 1 . SER 9 9 11555 1 . SER 10 10 11555 1 . LEU 11 11 11555 1 . ARG 12 12 11555 1 . ILE 13 13 11555 1 . GLU 14 14 11555 1 . ILE 15 15 11555 1 . PRO 16 16 11555 1 . ALA 17 17 11555 1 . ASP 18 18 11555 1 . ILE 19 19 11555 1 . ALA 20 20 11555 1 . ALA 21 21 11555 1 . ASN 22 22 11555 1 . GLU 23 23 11555 1 . ALA 24 24 11555 1 . LEU 25 25 11555 1 . LYS 26 26 11555 1 . VAL 27 27 11555 1 . ARG 28 28 11555 1 . LEU 29 29 11555 1 . LEU 30 30 11555 1 . GLU 31 31 11555 1 . THR 32 32 11555 1 . GLU 33 33 11555 1 . GLY 34 34 11555 1 . VAL 35 35 11555 1 . LYS 36 36 11555 1 . GLU 37 37 11555 1 . VAL 38 38 11555 1 . LEU 39 39 11555 1 . ILE 40 40 11555 1 . ALA 41 41 11555 1 . GLU 42 42 11555 1 . GLU 43 43 11555 1 . GLU 44 44 11555 1 . HIS 45 45 11555 1 . SER 46 46 11555 1 . ALA 47 47 11555 1 . TYR 48 48 11555 1 . VAL 49 49 11555 1 . LYS 50 50 11555 1 . ILE 51 51 11555 1 . ASP 52 52 11555 1 . SER 53 53 11555 1 . LYS 54 54 11555 1 . VAL 55 55 11555 1 . THR 56 56 11555 1 . ASN 57 57 11555 1 . ARG 58 58 11555 1 . PHE 59 59 11555 1 . GLU 60 60 11555 1 . VAL 61 61 11555 1 . GLU 62 62 11555 1 . GLN 63 63 11555 1 . ALA 64 64 11555 1 . ILE 65 65 11555 1 . ARG 66 66 11555 1 . GLN 67 67 11555 1 . ALA 68 68 11555 1 . LEU 69 69 11555 1 . GLU 70 70 11555 1 . HIS 71 71 11555 1 . HIS 72 72 11555 1 . HIS 73 73 11555 1 . HIS 74 74 11555 1 . HIS 75 75 11555 1 . HIS 76 76 11555 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 11555 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 11555 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 11555 _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 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pET-28a . . . . . . 11555 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11555 _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 YAM . . . 1 $entity . protein 1.2 . . mM . . . . 11555 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 11555 1 3 D2O 'natural abundance' . . . . . solvent 10 . . % . . . . 11555 1 4 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 11555 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 11555 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11555 1 7 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 11555 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11555 _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' 0.2 . M 11555 1 pH 6.3 . pH 11555 1 pressure 1 . atm 11555 1 temperature 303 . K 11555 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 11555 _Software.ID 1 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 11555 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11555 1 'structure solution' 11555 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11555 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11555 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11555 2 'data analysis' 11555 2 'peak picking' 11555 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11555 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11555 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11555 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11555 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 11555 _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 Varian INOVA . 600 . . . 11555 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 11555 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11555 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11555 _Chem_shift_reference.ID 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.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 0.000 external indirect 0.251449530 . . . . . . . . . 11555 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.000000000 . . . . . . . . . 11555 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . . . . . 11555 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11555 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11555 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 4 4 GLU HA H 1 4.562 0.004 . . . . . A 3 GLU HA . 11555 1 2 . 1 1 4 4 GLU HB2 H 1 1.992 0.006 . . . . . A 3 GLU HB2 . 11555 1 3 . 1 1 4 4 GLU HG2 H 1 2.259 0.003 . . . . . A 3 GLU HG2 . 11555 1 4 . 1 1 4 4 GLU CA C 13 54.317 0.042 . . . . . A 3 GLU CA . 11555 1 5 . 1 1 4 4 GLU CB C 13 29.804 0.000 . . . . . A 3 GLU CB . 11555 1 6 . 1 1 4 4 GLU CG C 13 36.025 0.007 . . . . . A 3 GLU CG . 11555 1 7 . 1 1 5 5 PRO HA H 1 4.623 0.004 . . . . . A 4 PRO HA . 11555 1 8 . 1 1 5 5 PRO HB2 H 1 2.284 0.003 . . . . . A 4 PRO HB2 . 11555 1 9 . 1 1 5 5 PRO HB3 H 1 1.656 0.004 . . . . . A 4 PRO HB3 . 11555 1 10 . 1 1 5 5 PRO HG2 H 1 1.966 0.005 . . . . . A 4 PRO HG2 . 11555 1 11 . 1 1 5 5 PRO HD2 H 1 3.807 0.009 . . . . . A 4 PRO HD2 . 11555 1 12 . 1 1 5 5 PRO HD3 H 1 3.593 0.006 . . . . . A 4 PRO HD3 . 11555 1 13 . 1 1 5 5 PRO CB C 13 30.972 0.013 . . . . . A 4 PRO CB . 11555 1 14 . 1 1 5 5 PRO CG C 13 27.399 0.014 . . . . . A 4 PRO CG . 11555 1 15 . 1 1 5 5 PRO CD C 13 50.516 0.034 . . . . . A 4 PRO CD . 11555 1 16 . 1 1 6 6 PRO HA H 1 4.337 0.001 . . . . . A 5 PRO HA . 11555 1 17 . 1 1 6 6 PRO HB2 H 1 2.175 0.002 . . . . . A 5 PRO HB2 . 11555 1 18 . 1 1 6 6 PRO HB3 H 1 1.747 0.006 . . . . . A 5 PRO HB3 . 11555 1 19 . 1 1 6 6 PRO HG2 H 1 1.973 0.002 . . . . . A 5 PRO HG2 . 11555 1 20 . 1 1 6 6 PRO HG3 H 1 1.940 0.014 . . . . . A 5 PRO HG3 . 11555 1 21 . 1 1 6 6 PRO HD2 H 1 3.749 0.006 . . . . . A 5 PRO HD2 . 11555 1 22 . 1 1 6 6 PRO HD3 H 1 3.584 0.002 . . . . . A 5 PRO HD3 . 11555 1 23 . 1 1 6 6 PRO C C 13 176.588 0.000 . . . . . A 5 PRO C . 11555 1 24 . 1 1 6 6 PRO CA C 13 63.322 0.013 . . . . . A 5 PRO CA . 11555 1 25 . 1 1 6 6 PRO CB C 13 31.879 0.038 . . . . . A 5 PRO CB . 11555 1 26 . 1 1 6 6 PRO CG C 13 27.376 0.034 . . . . . A 5 PRO CG . 11555 1 27 . 1 1 6 6 PRO CD C 13 50.374 0.021 . . . . . A 5 PRO CD . 11555 1 28 . 1 1 7 7 TYR H H 1 7.791 0.005 . . . . . A 6 TYR H . 11555 1 29 . 1 1 7 7 TYR HA H 1 4.578 0.001 . . . . . A 6 TYR HA . 11555 1 30 . 1 1 7 7 TYR HB2 H 1 3.037 0.003 . . . . . A 6 TYR HB2 . 11555 1 31 . 1 1 7 7 TYR HD1 H 1 7.063 0.008 . . . . . A 6 TYR HD1 . 11555 1 32 . 1 1 7 7 TYR HE1 H 1 6.803 0.004 . . . . . A 6 TYR HE1 . 11555 1 33 . 1 1 7 7 TYR C C 13 175.662 0.000 . . . . . A 6 TYR C . 11555 1 34 . 1 1 7 7 TYR CA C 13 57.358 0.018 . . . . . A 6 TYR CA . 11555 1 35 . 1 1 7 7 TYR CB C 13 38.020 0.021 . . . . . A 6 TYR CB . 11555 1 36 . 1 1 7 7 TYR N N 15 117.723 0.028 . . . . . A 6 TYR N . 11555 1 37 . 1 1 8 8 VAL H H 1 7.747 0.002 . . . . . A 7 VAL H . 11555 1 38 . 1 1 8 8 VAL HA H 1 4.558 0.007 . . . . . A 7 VAL HA . 11555 1 39 . 1 1 8 8 VAL HB H 1 1.973 0.002 . . . . . A 7 VAL HB . 11555 1 40 . 1 1 8 8 VAL HG11 H 1 0.865 0.004 . . . . . A 7 VAL HG11 . 11555 1 41 . 1 1 8 8 VAL HG12 H 1 0.865 0.004 . . . . . A 7 VAL HG11 . 11555 1 42 . 1 1 8 8 VAL HG13 H 1 0.865 0.004 . . . . . A 7 VAL HG11 . 11555 1 43 . 1 1 8 8 VAL C C 13 175.818 0.000 . . . . . A 7 VAL C . 11555 1 44 . 1 1 8 8 VAL CA C 13 62.041 0.019 . . . . . A 7 VAL CA . 11555 1 45 . 1 1 8 8 VAL CB C 13 33.038 0.004 . . . . . A 7 VAL CB . 11555 1 46 . 1 1 8 8 VAL CG1 C 13 21.259 0.048 . . . . . A 7 VAL CG1 . 11555 1 47 . 1 1 8 8 VAL N N 15 122.200 0.048 . . . . . A 7 VAL N . 11555 1 48 . 1 1 9 9 SER H H 1 8.500 0.004 . . . . . A 8 SER H . 11555 1 49 . 1 1 9 9 SER HA H 1 4.673 0.007 . . . . . A 8 SER HA . 11555 1 50 . 1 1 9 9 SER HB2 H 1 3.840 0.006 . . . . . A 8 SER HB2 . 11555 1 51 . 1 1 9 9 SER C C 13 173.389 0.000 . . . . . A 8 SER C . 11555 1 52 . 1 1 9 9 SER CA C 13 57.670 0.000 . . . . . A 8 SER CA . 11555 1 53 . 1 1 9 9 SER CB C 13 64.704 0.031 . . . . . A 8 SER CB . 11555 1 54 . 1 1 9 9 SER N N 15 119.541 0.035 . . . . . A 8 SER N . 11555 1 55 . 1 1 10 10 SER H H 1 8.312 0.010 . . . . . A 9 SER H . 11555 1 56 . 1 1 10 10 SER HA H 1 5.118 0.003 . . . . . A 9 SER HA . 11555 1 57 . 1 1 10 10 SER HB2 H 1 3.757 0.004 . . . . . A 9 SER HB2 . 11555 1 58 . 1 1 10 10 SER C C 13 173.452 0.000 . . . . . A 9 SER C . 11555 1 59 . 1 1 10 10 SER CA C 13 57.750 0.020 . . . . . A 9 SER CA . 11555 1 60 . 1 1 10 10 SER CB C 13 64.667 0.044 . . . . . A 9 SER CB . 11555 1 61 . 1 1 10 10 SER N N 15 117.640 0.023 . . . . . A 9 SER N . 11555 1 62 . 1 1 11 11 LEU H H 1 9.075 0.003 . . . . . A 10 LEU H . 11555 1 63 . 1 1 11 11 LEU HA H 1 4.603 0.005 . . . . . A 10 LEU HA . 11555 1 64 . 1 1 11 11 LEU HB2 H 1 1.560 0.003 . . . . . A 10 LEU HB2 . 11555 1 65 . 1 1 11 11 LEU HB3 H 1 1.469 0.006 . . . . . A 10 LEU HB3 . 11555 1 66 . 1 1 11 11 LEU HG H 1 1.549 0.006 . . . . . A 10 LEU HG . 11555 1 67 . 1 1 11 11 LEU HD11 H 1 0.774 0.006 . . . . . A 10 LEU HD11 . 11555 1 68 . 1 1 11 11 LEU HD12 H 1 0.774 0.006 . . . . . A 10 LEU HD11 . 11555 1 69 . 1 1 11 11 LEU HD13 H 1 0.774 0.006 . . . . . A 10 LEU HD11 . 11555 1 70 . 1 1 11 11 LEU HD21 H 1 0.787 0.004 . . . . . A 10 LEU HD21 . 11555 1 71 . 1 1 11 11 LEU HD22 H 1 0.787 0.004 . . . . . A 10 LEU HD21 . 11555 1 72 . 1 1 11 11 LEU HD23 H 1 0.787 0.004 . . . . . A 10 LEU HD21 . 11555 1 73 . 1 1 11 11 LEU C C 13 174.809 0.000 . . . . . A 10 LEU C . 11555 1 74 . 1 1 11 11 LEU CA C 13 54.023 0.009 . . . . . A 10 LEU CA . 11555 1 75 . 1 1 11 11 LEU CB C 13 44.760 0.027 . . . . . A 10 LEU CB . 11555 1 76 . 1 1 11 11 LEU CG C 13 27.083 0.042 . . . . . A 10 LEU CG . 11555 1 77 . 1 1 11 11 LEU CD1 C 13 25.586 0.034 . . . . . A 10 LEU CD1 . 11555 1 78 . 1 1 11 11 LEU CD2 C 13 24.694 0.022 . . . . . A 10 LEU CD2 . 11555 1 79 . 1 1 11 11 LEU N N 15 124.417 0.084 . . . . . A 10 LEU N . 11555 1 80 . 1 1 12 12 ARG H H 1 8.521 0.007 . . . . . A 11 ARG H . 11555 1 81 . 1 1 12 12 ARG HA H 1 4.502 0.010 . . . . . A 11 ARG HA . 11555 1 82 . 1 1 12 12 ARG HB2 H 1 1.429 0.007 . . . . . A 11 ARG HB2 . 11555 1 83 . 1 1 12 12 ARG HB3 H 1 1.637 0.007 . . . . . A 11 ARG HB3 . 11555 1 84 . 1 1 12 12 ARG HG2 H 1 0.886 0.004 . . . . . A 11 ARG HG2 . 11555 1 85 . 1 1 12 12 ARG HG3 H 1 0.537 0.004 . . . . . A 11 ARG HG3 . 11555 1 86 . 1 1 12 12 ARG HD2 H 1 3.128 0.005 . . . . . A 11 ARG HD2 . 11555 1 87 . 1 1 12 12 ARG HD3 H 1 3.017 0.003 . . . . . A 11 ARG HD3 . 11555 1 88 . 1 1 12 12 ARG HH11 H 1 6.893 0.003 . . . . . A 11 ARG HH11 . 11555 1 89 . 1 1 12 12 ARG HH12 H 1 7.040 0.007 . . . . . A 11 ARG HH12 . 11555 1 90 . 1 1 12 12 ARG C C 13 175.246 0.000 . . . . . A 11 ARG C . 11555 1 91 . 1 1 12 12 ARG CA C 13 55.034 0.044 . . . . . A 11 ARG CA . 11555 1 92 . 1 1 12 12 ARG CB C 13 31.142 0.016 . . . . . A 11 ARG CB . 11555 1 93 . 1 1 12 12 ARG CG C 13 27.744 0.039 . . . . . A 11 ARG CG . 11555 1 94 . 1 1 12 12 ARG CD C 13 43.383 0.016 . . . . . A 11 ARG CD . 11555 1 95 . 1 1 12 12 ARG N N 15 124.974 0.084 . . . . . A 11 ARG N . 11555 1 96 . 1 1 12 12 ARG NH1 N 15 111.570 0.020 . . . . . A 11 ARG NH1 . 11555 1 97 . 1 1 13 13 ILE H H 1 9.154 0.003 . . . . . A 12 ILE H . 11555 1 98 . 1 1 13 13 ILE HA H 1 4.299 0.004 . . . . . A 12 ILE HA . 11555 1 99 . 1 1 13 13 ILE HB H 1 1.669 0.004 . . . . . A 12 ILE HB . 11555 1 100 . 1 1 13 13 ILE HG12 H 1 1.217 0.008 . . . . . A 12 ILE HG12 . 11555 1 101 . 1 1 13 13 ILE HG13 H 1 1.138 0.007 . . . . . A 12 ILE HG13 . 11555 1 102 . 1 1 13 13 ILE HG21 H 1 0.750 0.006 . . . . . A 12 ILE HG21 . 11555 1 103 . 1 1 13 13 ILE HG22 H 1 0.750 0.006 . . . . . A 12 ILE HG21 . 11555 1 104 . 1 1 13 13 ILE HG23 H 1 0.750 0.006 . . . . . A 12 ILE HG21 . 11555 1 105 . 1 1 13 13 ILE HD11 H 1 0.673 0.007 . . . . . A 12 ILE HD11 . 11555 1 106 . 1 1 13 13 ILE HD12 H 1 0.673 0.007 . . . . . A 12 ILE HD11 . 11555 1 107 . 1 1 13 13 ILE HD13 H 1 0.673 0.007 . . . . . A 12 ILE HD11 . 11555 1 108 . 1 1 13 13 ILE C C 13 174.887 0.000 . . . . . A 12 ILE C . 11555 1 109 . 1 1 13 13 ILE CA C 13 58.598 0.026 . . . . . A 12 ILE CA . 11555 1 110 . 1 1 13 13 ILE CB C 13 40.149 0.013 . . . . . A 12 ILE CB . 11555 1 111 . 1 1 13 13 ILE CG1 C 13 26.914 0.036 . . . . . A 12 ILE CG1 . 11555 1 112 . 1 1 13 13 ILE CG2 C 13 17.263 0.021 . . . . . A 12 ILE CG2 . 11555 1 113 . 1 1 13 13 ILE CD1 C 13 12.881 0.041 . . . . . A 12 ILE CD1 . 11555 1 114 . 1 1 13 13 ILE N N 15 128.592 0.039 . . . . . A 12 ILE N . 11555 1 115 . 1 1 14 14 GLU H H 1 8.742 0.004 . . . . . A 13 GLU H . 11555 1 116 . 1 1 14 14 GLU HA H 1 4.307 0.003 . . . . . A 13 GLU HA . 11555 1 117 . 1 1 14 14 GLU HB2 H 1 1.946 0.010 . . . . . A 13 GLU HB2 . 11555 1 118 . 1 1 14 14 GLU HB3 H 1 1.899 0.007 . . . . . A 13 GLU HB3 . 11555 1 119 . 1 1 14 14 GLU HG2 H 1 2.279 0.007 . . . . . A 13 GLU HG2 . 11555 1 120 . 1 1 14 14 GLU HG3 H 1 2.185 0.015 . . . . . A 13 GLU HG3 . 11555 1 121 . 1 1 14 14 GLU C C 13 175.575 0.000 . . . . . A 13 GLU C . 11555 1 122 . 1 1 14 14 GLU CA C 13 56.806 0.035 . . . . . A 13 GLU CA . 11555 1 123 . 1 1 14 14 GLU CB C 13 29.532 0.020 . . . . . A 13 GLU CB . 11555 1 124 . 1 1 14 14 GLU CG C 13 36.349 0.015 . . . . . A 13 GLU CG . 11555 1 125 . 1 1 14 14 GLU N N 15 127.893 0.046 . . . . . A 13 GLU N . 11555 1 126 . 1 1 15 15 ILE H H 1 8.132 0.003 . . . . . A 14 ILE H . 11555 1 127 . 1 1 15 15 ILE HA H 1 4.256 0.005 . . . . . A 14 ILE HA . 11555 1 128 . 1 1 15 15 ILE HB H 1 1.338 0.009 . . . . . A 14 ILE HB . 11555 1 129 . 1 1 15 15 ILE HG12 H 1 1.381 0.008 . . . . . A 14 ILE HG12 . 11555 1 130 . 1 1 15 15 ILE HG13 H 1 0.696 0.003 . . . . . A 14 ILE HG13 . 11555 1 131 . 1 1 15 15 ILE HG21 H 1 0.778 0.006 . . . . . A 14 ILE HG21 . 11555 1 132 . 1 1 15 15 ILE HG22 H 1 0.778 0.006 . . . . . A 14 ILE HG21 . 11555 1 133 . 1 1 15 15 ILE HG23 H 1 0.778 0.006 . . . . . A 14 ILE HG21 . 11555 1 134 . 1 1 15 15 ILE HD11 H 1 0.366 0.005 . . . . . A 14 ILE HD11 . 11555 1 135 . 1 1 15 15 ILE HD12 H 1 0.366 0.005 . . . . . A 14 ILE HD11 . 11555 1 136 . 1 1 15 15 ILE HD13 H 1 0.366 0.005 . . . . . A 14 ILE HD11 . 11555 1 137 . 1 1 15 15 ILE CA C 13 58.170 0.012 . . . . . A 14 ILE CA . 11555 1 138 . 1 1 15 15 ILE CB C 13 38.377 0.014 . . . . . A 14 ILE CB . 11555 1 139 . 1 1 15 15 ILE CG1 C 13 27.532 0.022 . . . . . A 14 ILE CG1 . 11555 1 140 . 1 1 15 15 ILE CG2 C 13 17.320 0.004 . . . . . A 14 ILE CG2 . 11555 1 141 . 1 1 15 15 ILE CD1 C 13 13.545 0.004 . . . . . A 14 ILE CD1 . 11555 1 142 . 1 1 15 15 ILE N N 15 126.214 0.020 . . . . . A 14 ILE N . 11555 1 143 . 1 1 16 16 PRO HA H 1 4.421 0.003 . . . . . A 15 PRO HA . 11555 1 144 . 1 1 16 16 PRO HB2 H 1 2.460 0.003 . . . . . A 15 PRO HB2 . 11555 1 145 . 1 1 16 16 PRO HB3 H 1 1.856 0.003 . . . . . A 15 PRO HB3 . 11555 1 146 . 1 1 16 16 PRO HG2 H 1 2.030 0.014 . . . . . A 15 PRO HG2 . 11555 1 147 . 1 1 16 16 PRO HG3 H 1 1.990 0.002 . . . . . A 15 PRO HG3 . 11555 1 148 . 1 1 16 16 PRO HD2 H 1 3.964 0.004 . . . . . A 15 PRO HD2 . 11555 1 149 . 1 1 16 16 PRO HD3 H 1 3.361 0.003 . . . . . A 15 PRO HD3 . 11555 1 150 . 1 1 16 16 PRO C C 13 177.435 0.000 . . . . . A 15 PRO C . 11555 1 151 . 1 1 16 16 PRO CA C 13 63.504 0.057 . . . . . A 15 PRO CA . 11555 1 152 . 1 1 16 16 PRO CB C 13 32.526 0.026 . . . . . A 15 PRO CB . 11555 1 153 . 1 1 16 16 PRO CG C 13 27.862 0.018 . . . . . A 15 PRO CG . 11555 1 154 . 1 1 16 16 PRO CD C 13 51.274 0.022 . . . . . A 15 PRO CD . 11555 1 155 . 1 1 17 17 ALA H H 1 8.703 0.003 . . . . . A 16 ALA H . 11555 1 156 . 1 1 17 17 ALA HA H 1 3.726 0.006 . . . . . A 16 ALA HA . 11555 1 157 . 1 1 17 17 ALA HB1 H 1 1.321 0.004 . . . . . A 16 ALA HB1 . 11555 1 158 . 1 1 17 17 ALA HB2 H 1 1.321 0.004 . . . . . A 16 ALA HB1 . 11555 1 159 . 1 1 17 17 ALA HB3 H 1 1.321 0.004 . . . . . A 16 ALA HB1 . 11555 1 160 . 1 1 17 17 ALA C C 13 177.746 0.000 . . . . . A 16 ALA C . 11555 1 161 . 1 1 17 17 ALA CA C 13 54.847 0.024 . . . . . A 16 ALA CA . 11555 1 162 . 1 1 17 17 ALA CB C 13 18.761 0.029 . . . . . A 16 ALA CB . 11555 1 163 . 1 1 17 17 ALA N N 15 124.683 0.034 . . . . . A 16 ALA N . 11555 1 164 . 1 1 18 18 ASP H H 1 8.381 0.002 . . . . . A 17 ASP H . 11555 1 165 . 1 1 18 18 ASP HA H 1 4.443 0.002 . . . . . A 17 ASP HA . 11555 1 166 . 1 1 18 18 ASP HB2 H 1 2.765 0.003 . . . . . A 17 ASP HB2 . 11555 1 167 . 1 1 18 18 ASP HB3 H 1 2.609 0.002 . . . . . A 17 ASP HB3 . 11555 1 168 . 1 1 18 18 ASP C C 13 175.148 0.000 . . . . . A 17 ASP C . 11555 1 169 . 1 1 18 18 ASP CA C 13 53.820 0.031 . . . . . A 17 ASP CA . 11555 1 170 . 1 1 18 18 ASP CB C 13 39.852 0.014 . . . . . A 17 ASP CB . 11555 1 171 . 1 1 18 18 ASP N N 15 112.704 0.033 . . . . . A 17 ASP N . 11555 1 172 . 1 1 19 19 ILE H H 1 7.720 0.003 . . . . . A 18 ILE H . 11555 1 173 . 1 1 19 19 ILE HA H 1 4.132 0.004 . . . . . A 18 ILE HA . 11555 1 174 . 1 1 19 19 ILE HB H 1 1.735 0.005 . . . . . A 18 ILE HB . 11555 1 175 . 1 1 19 19 ILE HG12 H 1 1.365 0.009 . . . . . A 18 ILE HG12 . 11555 1 176 . 1 1 19 19 ILE HG13 H 1 0.977 0.005 . . . . . A 18 ILE HG13 . 11555 1 177 . 1 1 19 19 ILE HG21 H 1 0.765 0.007 . . . . . A 18 ILE HG21 . 11555 1 178 . 1 1 19 19 ILE HG22 H 1 0.765 0.007 . . . . . A 18 ILE HG21 . 11555 1 179 . 1 1 19 19 ILE HG23 H 1 0.765 0.007 . . . . . A 18 ILE HG21 . 11555 1 180 . 1 1 19 19 ILE HD11 H 1 0.697 0.007 . . . . . A 18 ILE HD11 . 11555 1 181 . 1 1 19 19 ILE HD12 H 1 0.697 0.007 . . . . . A 18 ILE HD11 . 11555 1 182 . 1 1 19 19 ILE HD13 H 1 0.697 0.007 . . . . . A 18 ILE HD11 . 11555 1 183 . 1 1 19 19 ILE C C 13 174.518 0.000 . . . . . A 18 ILE C . 11555 1 184 . 1 1 19 19 ILE CA C 13 60.108 0.018 . . . . . A 18 ILE CA . 11555 1 185 . 1 1 19 19 ILE CB C 13 39.138 0.076 . . . . . A 18 ILE CB . 11555 1 186 . 1 1 19 19 ILE CG1 C 13 27.372 0.029 . . . . . A 18 ILE CG1 . 11555 1 187 . 1 1 19 19 ILE CG2 C 13 17.273 0.015 . . . . . A 18 ILE CG2 . 11555 1 188 . 1 1 19 19 ILE CD1 C 13 13.282 0.039 . . . . . A 18 ILE CD1 . 11555 1 189 . 1 1 19 19 ILE N N 15 121.514 0.047 . . . . . A 18 ILE N . 11555 1 190 . 1 1 20 20 ALA H H 1 8.238 0.002 . . . . . A 19 ALA H . 11555 1 191 . 1 1 20 20 ALA HA H 1 4.208 0.005 . . . . . A 19 ALA HA . 11555 1 192 . 1 1 20 20 ALA HB1 H 1 1.327 0.004 . . . . . A 19 ALA HB1 . 11555 1 193 . 1 1 20 20 ALA HB2 H 1 1.327 0.004 . . . . . A 19 ALA HB1 . 11555 1 194 . 1 1 20 20 ALA HB3 H 1 1.327 0.004 . . . . . A 19 ALA HB1 . 11555 1 195 . 1 1 20 20 ALA C C 13 177.083 0.000 . . . . . A 19 ALA C . 11555 1 196 . 1 1 20 20 ALA CA C 13 52.413 0.006 . . . . . A 19 ALA CA . 11555 1 197 . 1 1 20 20 ALA CB C 13 18.926 0.030 . . . . . A 19 ALA CB . 11555 1 198 . 1 1 20 20 ALA N N 15 127.744 0.043 . . . . . A 19 ALA N . 11555 1 199 . 1 1 21 21 ALA H H 1 8.554 0.003 . . . . . A 20 ALA H . 11555 1 200 . 1 1 21 21 ALA HA H 1 4.254 0.007 . . . . . A 20 ALA HA . 11555 1 201 . 1 1 21 21 ALA HB1 H 1 0.921 0.003 . . . . . A 20 ALA HB1 . 11555 1 202 . 1 1 21 21 ALA HB2 H 1 0.921 0.003 . . . . . A 20 ALA HB1 . 11555 1 203 . 1 1 21 21 ALA HB3 H 1 0.921 0.003 . . . . . A 20 ALA HB1 . 11555 1 204 . 1 1 21 21 ALA C C 13 174.794 0.000 . . . . . A 20 ALA C . 11555 1 205 . 1 1 21 21 ALA CA C 13 50.158 0.024 . . . . . A 20 ALA CA . 11555 1 206 . 1 1 21 21 ALA CB C 13 17.354 0.027 . . . . . A 20 ALA CB . 11555 1 207 . 1 1 21 21 ALA N N 15 125.699 0.029 . . . . . A 20 ALA N . 11555 1 208 . 1 1 22 22 ASN H H 1 7.200 0.003 . . . . . A 21 ASN H . 11555 1 209 . 1 1 22 22 ASN HA H 1 4.834 0.002 . . . . . A 21 ASN HA . 11555 1 210 . 1 1 22 22 ASN HB2 H 1 3.303 0.002 . . . . . A 21 ASN HB2 . 11555 1 211 . 1 1 22 22 ASN HB3 H 1 2.864 0.003 . . . . . A 21 ASN HB3 . 11555 1 212 . 1 1 22 22 ASN HD21 H 1 7.668 0.001 . . . . . A 21 ASN HD21 . 11555 1 213 . 1 1 22 22 ASN HD22 H 1 6.948 0.002 . . . . . A 21 ASN HD22 . 11555 1 214 . 1 1 22 22 ASN C C 13 175.371 0.000 . . . . . A 21 ASN C . 11555 1 215 . 1 1 22 22 ASN CA C 13 51.386 0.023 . . . . . A 21 ASN CA . 11555 1 216 . 1 1 22 22 ASN CB C 13 39.775 0.029 . . . . . A 21 ASN CB . 11555 1 217 . 1 1 22 22 ASN N N 15 119.336 0.042 . . . . . A 21 ASN N . 11555 1 218 . 1 1 22 22 ASN ND2 N 15 111.181 0.259 . . . . . A 21 ASN ND2 . 11555 1 219 . 1 1 23 23 GLU H H 1 8.378 0.004 . . . . . A 22 GLU H . 11555 1 220 . 1 1 23 23 GLU HA H 1 4.017 0.003 . . . . . A 22 GLU HA . 11555 1 221 . 1 1 23 23 GLU HB2 H 1 2.051 0.003 . . . . . A 22 GLU HB2 . 11555 1 222 . 1 1 23 23 GLU HB3 H 1 1.988 0.007 . . . . . A 22 GLU HB3 . 11555 1 223 . 1 1 23 23 GLU HG2 H 1 2.324 0.007 . . . . . A 22 GLU HG2 . 11555 1 224 . 1 1 23 23 GLU C C 13 177.583 0.000 . . . . . A 22 GLU C . 11555 1 225 . 1 1 23 23 GLU CA C 13 59.125 0.025 . . . . . A 22 GLU CA . 11555 1 226 . 1 1 23 23 GLU CB C 13 29.318 0.028 . . . . . A 22 GLU CB . 11555 1 227 . 1 1 23 23 GLU CG C 13 35.788 0.043 . . . . . A 22 GLU CG . 11555 1 228 . 1 1 23 23 GLU N N 15 119.725 0.054 . . . . . A 22 GLU N . 11555 1 229 . 1 1 24 24 ALA H H 1 7.786 0.004 . . . . . A 23 ALA H . 11555 1 230 . 1 1 24 24 ALA HA H 1 4.062 0.004 . . . . . A 23 ALA HA . 11555 1 231 . 1 1 24 24 ALA HB1 H 1 1.404 0.002 . . . . . A 23 ALA HB1 . 11555 1 232 . 1 1 24 24 ALA HB2 H 1 1.404 0.002 . . . . . A 23 ALA HB1 . 11555 1 233 . 1 1 24 24 ALA HB3 H 1 1.404 0.002 . . . . . A 23 ALA HB1 . 11555 1 234 . 1 1 24 24 ALA C C 13 180.573 0.000 . . . . . A 23 ALA C . 11555 1 235 . 1 1 24 24 ALA CA C 13 54.858 0.031 . . . . . A 23 ALA CA . 11555 1 236 . 1 1 24 24 ALA CB C 13 17.652 0.032 . . . . . A 23 ALA CB . 11555 1 237 . 1 1 24 24 ALA N N 15 120.421 0.059 . . . . . A 23 ALA N . 11555 1 238 . 1 1 25 25 LEU H H 1 7.677 0.003 . . . . . A 24 LEU H . 11555 1 239 . 1 1 25 25 LEU HA H 1 4.006 0.007 . . . . . A 24 LEU HA . 11555 1 240 . 1 1 25 25 LEU HB2 H 1 1.998 0.005 . . . . . A 24 LEU HB2 . 11555 1 241 . 1 1 25 25 LEU HB3 H 1 1.739 0.004 . . . . . A 24 LEU HB3 . 11555 1 242 . 1 1 25 25 LEU HG H 1 1.421 0.006 . . . . . A 24 LEU HG . 11555 1 243 . 1 1 25 25 LEU HD11 H 1 0.791 0.004 . . . . . A 24 LEU HD11 . 11555 1 244 . 1 1 25 25 LEU HD12 H 1 0.791 0.004 . . . . . A 24 LEU HD11 . 11555 1 245 . 1 1 25 25 LEU HD13 H 1 0.791 0.004 . . . . . A 24 LEU HD11 . 11555 1 246 . 1 1 25 25 LEU HD21 H 1 0.780 0.004 . . . . . A 24 LEU HD21 . 11555 1 247 . 1 1 25 25 LEU HD22 H 1 0.780 0.004 . . . . . A 24 LEU HD21 . 11555 1 248 . 1 1 25 25 LEU HD23 H 1 0.780 0.004 . . . . . A 24 LEU HD21 . 11555 1 249 . 1 1 25 25 LEU C C 13 177.740 0.000 . . . . . A 24 LEU C . 11555 1 250 . 1 1 25 25 LEU CA C 13 57.470 0.018 . . . . . A 24 LEU CA . 11555 1 251 . 1 1 25 25 LEU CB C 13 40.903 0.017 . . . . . A 24 LEU CB . 11555 1 252 . 1 1 25 25 LEU CG C 13 27.212 0.000 . . . . . A 24 LEU CG . 11555 1 253 . 1 1 25 25 LEU CD1 C 13 26.497 0.045 . . . . . A 24 LEU CD1 . 11555 1 254 . 1 1 25 25 LEU CD2 C 13 23.508 0.064 . . . . . A 24 LEU CD2 . 11555 1 255 . 1 1 25 25 LEU N N 15 119.524 0.043 . . . . . A 24 LEU N . 11555 1 256 . 1 1 26 26 LYS H H 1 7.564 0.005 . . . . . A 25 LYS H . 11555 1 257 . 1 1 26 26 LYS HA H 1 3.568 0.003 . . . . . A 25 LYS HA . 11555 1 258 . 1 1 26 26 LYS HB2 H 1 2.163 0.005 . . . . . A 25 LYS HB2 . 11555 1 259 . 1 1 26 26 LYS HB3 H 1 1.748 0.005 . . . . . A 25 LYS HB3 . 11555 1 260 . 1 1 26 26 LYS HG2 H 1 1.271 0.010 . . . . . A 25 LYS HG2 . 11555 1 261 . 1 1 26 26 LYS HG3 H 1 1.229 0.009 . . . . . A 25 LYS HG3 . 11555 1 262 . 1 1 26 26 LYS HD2 H 1 1.729 0.006 . . . . . A 25 LYS HD2 . 11555 1 263 . 1 1 26 26 LYS HE2 H 1 3.038 0.004 . . . . . A 25 LYS HE2 . 11555 1 264 . 1 1 26 26 LYS HE3 H 1 2.963 0.002 . . . . . A 25 LYS HE3 . 11555 1 265 . 1 1 26 26 LYS C C 13 177.410 0.000 . . . . . A 25 LYS C . 11555 1 266 . 1 1 26 26 LYS CA C 13 60.912 0.016 . . . . . A 25 LYS CA . 11555 1 267 . 1 1 26 26 LYS CB C 13 32.154 0.070 . . . . . A 25 LYS CB . 11555 1 268 . 1 1 26 26 LYS CG C 13 25.014 0.039 . . . . . A 25 LYS CG . 11555 1 269 . 1 1 26 26 LYS CD C 13 29.866 0.017 . . . . . A 25 LYS CD . 11555 1 270 . 1 1 26 26 LYS CE C 13 42.205 0.016 . . . . . A 25 LYS CE . 11555 1 271 . 1 1 26 26 LYS N N 15 119.605 0.029 . . . . . A 25 LYS N . 11555 1 272 . 1 1 27 27 VAL H H 1 8.077 0.003 . . . . . A 26 VAL H . 11555 1 273 . 1 1 27 27 VAL HA H 1 3.521 0.006 . . . . . A 26 VAL HA . 11555 1 274 . 1 1 27 27 VAL HB H 1 2.057 0.002 . . . . . A 26 VAL HB . 11555 1 275 . 1 1 27 27 VAL HG11 H 1 1.063 0.002 . . . . . A 26 VAL HG11 . 11555 1 276 . 1 1 27 27 VAL HG12 H 1 1.063 0.002 . . . . . A 26 VAL HG11 . 11555 1 277 . 1 1 27 27 VAL HG13 H 1 1.063 0.002 . . . . . A 26 VAL HG11 . 11555 1 278 . 1 1 27 27 VAL HG21 H 1 0.910 0.006 . . . . . A 26 VAL HG21 . 11555 1 279 . 1 1 27 27 VAL HG22 H 1 0.910 0.006 . . . . . A 26 VAL HG21 . 11555 1 280 . 1 1 27 27 VAL HG23 H 1 0.910 0.006 . . . . . A 26 VAL HG21 . 11555 1 281 . 1 1 27 27 VAL C C 13 178.104 0.000 . . . . . A 26 VAL C . 11555 1 282 . 1 1 27 27 VAL CA C 13 66.566 0.038 . . . . . A 26 VAL CA . 11555 1 283 . 1 1 27 27 VAL CB C 13 31.951 0.047 . . . . . A 26 VAL CB . 11555 1 284 . 1 1 27 27 VAL CG1 C 13 22.745 0.013 . . . . . A 26 VAL CG1 . 11555 1 285 . 1 1 27 27 VAL CG2 C 13 21.171 0.013 . . . . . A 26 VAL CG2 . 11555 1 286 . 1 1 27 27 VAL N N 15 116.263 0.035 . . . . . A 26 VAL N . 11555 1 287 . 1 1 28 28 ARG H H 1 7.485 0.003 . . . . . A 27 ARG H . 11555 1 288 . 1 1 28 28 ARG HA H 1 4.096 0.007 . . . . . A 27 ARG HA . 11555 1 289 . 1 1 28 28 ARG HB2 H 1 1.931 0.008 . . . . . A 27 ARG HB2 . 11555 1 290 . 1 1 28 28 ARG HB3 H 1 1.883 0.005 . . . . . A 27 ARG HB3 . 11555 1 291 . 1 1 28 28 ARG HG2 H 1 1.609 0.004 . . . . . A 27 ARG HG2 . 11555 1 292 . 1 1 28 28 ARG HD2 H 1 3.197 0.003 . . . . . A 27 ARG HD2 . 11555 1 293 . 1 1 28 28 ARG C C 13 180.163 0.000 . . . . . A 27 ARG C . 11555 1 294 . 1 1 28 28 ARG CA C 13 58.431 0.027 . . . . . A 27 ARG CA . 11555 1 295 . 1 1 28 28 ARG CB C 13 29.862 0.033 . . . . . A 27 ARG CB . 11555 1 296 . 1 1 28 28 ARG CG C 13 27.117 0.011 . . . . . A 27 ARG CG . 11555 1 297 . 1 1 28 28 ARG CD C 13 43.171 0.029 . . . . . A 27 ARG CD . 11555 1 298 . 1 1 28 28 ARG N N 15 118.231 0.029 . . . . . A 27 ARG N . 11555 1 299 . 1 1 29 29 LEU H H 1 8.306 0.004 . . . . . A 28 LEU H . 11555 1 300 . 1 1 29 29 LEU HA H 1 3.949 0.003 . . . . . A 28 LEU HA . 11555 1 301 . 1 1 29 29 LEU HB2 H 1 1.982 0.005 . . . . . A 28 LEU HB2 . 11555 1 302 . 1 1 29 29 LEU HB3 H 1 1.157 0.005 . . . . . A 28 LEU HB3 . 11555 1 303 . 1 1 29 29 LEU HG H 1 1.764 0.004 . . . . . A 28 LEU HG . 11555 1 304 . 1 1 29 29 LEU HD11 H 1 0.587 0.006 . . . . . A 28 LEU HD11 . 11555 1 305 . 1 1 29 29 LEU HD12 H 1 0.587 0.006 . . . . . A 28 LEU HD11 . 11555 1 306 . 1 1 29 29 LEU HD13 H 1 0.587 0.006 . . . . . A 28 LEU HD11 . 11555 1 307 . 1 1 29 29 LEU HD21 H 1 0.695 0.006 . . . . . A 28 LEU HD21 . 11555 1 308 . 1 1 29 29 LEU HD22 H 1 0.695 0.006 . . . . . A 28 LEU HD21 . 11555 1 309 . 1 1 29 29 LEU HD23 H 1 0.695 0.006 . . . . . A 28 LEU HD21 . 11555 1 310 . 1 1 29 29 LEU C C 13 178.770 0.000 . . . . . A 28 LEU C . 11555 1 311 . 1 1 29 29 LEU CA C 13 58.064 0.026 . . . . . A 28 LEU CA . 11555 1 312 . 1 1 29 29 LEU CB C 13 42.157 0.017 . . . . . A 28 LEU CB . 11555 1 313 . 1 1 29 29 LEU CG C 13 27.187 0.056 . . . . . A 28 LEU CG . 11555 1 314 . 1 1 29 29 LEU CD1 C 13 25.187 0.046 . . . . . A 28 LEU CD1 . 11555 1 315 . 1 1 29 29 LEU CD2 C 13 23.158 0.056 . . . . . A 28 LEU CD2 . 11555 1 316 . 1 1 29 29 LEU N N 15 119.449 0.033 . . . . . A 28 LEU N . 11555 1 317 . 1 1 30 30 LEU H H 1 8.133 0.001 . . . . . A 29 LEU H . 11555 1 318 . 1 1 30 30 LEU HA H 1 3.908 0.005 . . . . . A 29 LEU HA . 11555 1 319 . 1 1 30 30 LEU HB2 H 1 1.853 0.003 . . . . . A 29 LEU HB2 . 11555 1 320 . 1 1 30 30 LEU HB3 H 1 1.535 0.003 . . . . . A 29 LEU HB3 . 11555 1 321 . 1 1 30 30 LEU HG H 1 1.655 0.011 . . . . . A 29 LEU HG . 11555 1 322 . 1 1 30 30 LEU HD11 H 1 0.863 0.009 . . . . . A 29 LEU HD11 . 11555 1 323 . 1 1 30 30 LEU HD12 H 1 0.863 0.009 . . . . . A 29 LEU HD11 . 11555 1 324 . 1 1 30 30 LEU HD13 H 1 0.863 0.009 . . . . . A 29 LEU HD11 . 11555 1 325 . 1 1 30 30 LEU HD21 H 1 0.797 0.008 . . . . . A 29 LEU HD21 . 11555 1 326 . 1 1 30 30 LEU HD22 H 1 0.797 0.008 . . . . . A 29 LEU HD21 . 11555 1 327 . 1 1 30 30 LEU HD23 H 1 0.797 0.008 . . . . . A 29 LEU HD21 . 11555 1 328 . 1 1 30 30 LEU C C 13 177.633 0.000 . . . . . A 29 LEU C . 11555 1 329 . 1 1 30 30 LEU CA C 13 57.026 0.026 . . . . . A 29 LEU CA . 11555 1 330 . 1 1 30 30 LEU CB C 13 42.115 0.012 . . . . . A 29 LEU CB . 11555 1 331 . 1 1 30 30 LEU CG C 13 27.056 0.034 . . . . . A 29 LEU CG . 11555 1 332 . 1 1 30 30 LEU CD1 C 13 25.852 0.017 . . . . . A 29 LEU CD1 . 11555 1 333 . 1 1 30 30 LEU CD2 C 13 23.083 0.030 . . . . . A 29 LEU CD2 . 11555 1 334 . 1 1 30 30 LEU N N 15 118.700 0.039 . . . . . A 29 LEU N . 11555 1 335 . 1 1 31 31 GLU H H 1 7.368 0.003 . . . . . A 30 GLU H . 11555 1 336 . 1 1 31 31 GLU HA H 1 4.208 0.003 . . . . . A 30 GLU HA . 11555 1 337 . 1 1 31 31 GLU HB2 H 1 2.157 0.005 . . . . . A 30 GLU HB2 . 11555 1 338 . 1 1 31 31 GLU HB3 H 1 2.080 0.004 . . . . . A 30 GLU HB3 . 11555 1 339 . 1 1 31 31 GLU HG2 H 1 2.569 0.003 . . . . . A 30 GLU HG2 . 11555 1 340 . 1 1 31 31 GLU HG3 H 1 2.269 0.007 . . . . . A 30 GLU HG3 . 11555 1 341 . 1 1 31 31 GLU C C 13 176.923 0.000 . . . . . A 30 GLU C . 11555 1 342 . 1 1 31 31 GLU CA C 13 56.657 0.019 . . . . . A 30 GLU CA . 11555 1 343 . 1 1 31 31 GLU CB C 13 29.646 0.008 . . . . . A 30 GLU CB . 11555 1 344 . 1 1 31 31 GLU CG C 13 36.507 0.011 . . . . . A 30 GLU CG . 11555 1 345 . 1 1 31 31 GLU N N 15 116.214 0.050 . . . . . A 30 GLU N . 11555 1 346 . 1 1 32 32 THR H H 1 7.605 0.004 . . . . . A 31 THR H . 11555 1 347 . 1 1 32 32 THR HA H 1 3.998 0.002 . . . . . A 31 THR HA . 11555 1 348 . 1 1 32 32 THR HB H 1 4.254 0.004 . . . . . A 31 THR HB . 11555 1 349 . 1 1 32 32 THR HG21 H 1 1.156 0.003 . . . . . A 31 THR HG21 . 11555 1 350 . 1 1 32 32 THR HG22 H 1 1.156 0.003 . . . . . A 31 THR HG21 . 11555 1 351 . 1 1 32 32 THR HG23 H 1 1.156 0.003 . . . . . A 31 THR HG21 . 11555 1 352 . 1 1 32 32 THR C C 13 174.016 0.000 . . . . . A 31 THR C . 11555 1 353 . 1 1 32 32 THR CA C 13 63.769 0.035 . . . . . A 31 THR CA . 11555 1 354 . 1 1 32 32 THR CB C 13 68.833 0.050 . . . . . A 31 THR CB . 11555 1 355 . 1 1 32 32 THR CG2 C 13 21.059 0.004 . . . . . A 31 THR CG2 . 11555 1 356 . 1 1 32 32 THR N N 15 119.229 0.023 . . . . . A 31 THR N . 11555 1 357 . 1 1 33 33 GLU H H 1 8.761 0.006 . . . . . A 32 GLU H . 11555 1 358 . 1 1 33 33 GLU HA H 1 3.965 0.008 . . . . . A 32 GLU HA . 11555 1 359 . 1 1 33 33 GLU HB2 H 1 1.992 0.005 . . . . . A 32 GLU HB2 . 11555 1 360 . 1 1 33 33 GLU HB3 H 1 1.896 0.003 . . . . . A 32 GLU HB3 . 11555 1 361 . 1 1 33 33 GLU HG2 H 1 2.230 0.003 . . . . . A 32 GLU HG2 . 11555 1 362 . 1 1 33 33 GLU C C 13 176.474 0.000 . . . . . A 32 GLU C . 11555 1 363 . 1 1 33 33 GLU CA C 13 58.422 0.032 . . . . . A 32 GLU CA . 11555 1 364 . 1 1 33 33 GLU CB C 13 29.314 0.023 . . . . . A 32 GLU CB . 11555 1 365 . 1 1 33 33 GLU CG C 13 35.996 0.020 . . . . . A 32 GLU CG . 11555 1 366 . 1 1 33 33 GLU N N 15 130.023 0.034 . . . . . A 32 GLU N . 11555 1 367 . 1 1 34 34 GLY H H 1 8.580 0.003 . . . . . A 33 GLY H . 11555 1 368 . 1 1 34 34 GLY HA2 H 1 4.206 0.005 . . . . . A 33 GLY HA2 . 11555 1 369 . 1 1 34 34 GLY HA3 H 1 3.573 0.003 . . . . . A 33 GLY HA3 . 11555 1 370 . 1 1 34 34 GLY C C 13 173.636 0.000 . . . . . A 33 GLY C . 11555 1 371 . 1 1 34 34 GLY CA C 13 45.352 0.011 . . . . . A 33 GLY CA . 11555 1 372 . 1 1 34 34 GLY N N 15 111.693 0.040 . . . . . A 33 GLY N . 11555 1 373 . 1 1 35 35 VAL H H 1 7.688 0.002 . . . . . A 34 VAL H . 11555 1 374 . 1 1 35 35 VAL HA H 1 3.918 0.006 . . . . . A 34 VAL HA . 11555 1 375 . 1 1 35 35 VAL HB H 1 2.331 0.003 . . . . . A 34 VAL HB . 11555 1 376 . 1 1 35 35 VAL HG11 H 1 0.686 0.004 . . . . . A 34 VAL HG11 . 11555 1 377 . 1 1 35 35 VAL HG12 H 1 0.686 0.004 . . . . . A 34 VAL HG11 . 11555 1 378 . 1 1 35 35 VAL HG13 H 1 0.686 0.004 . . . . . A 34 VAL HG11 . 11555 1 379 . 1 1 35 35 VAL C C 13 175.773 0.000 . . . . . A 34 VAL C . 11555 1 380 . 1 1 35 35 VAL CA C 13 63.831 0.019 . . . . . A 34 VAL CA . 11555 1 381 . 1 1 35 35 VAL CB C 13 31.261 0.023 . . . . . A 34 VAL CB . 11555 1 382 . 1 1 35 35 VAL CG1 C 13 22.931 0.064 . . . . . A 34 VAL CG1 . 11555 1 383 . 1 1 35 35 VAL N N 15 120.414 0.051 . . . . . A 34 VAL N . 11555 1 384 . 1 1 36 36 LYS H H 1 9.012 0.003 . . . . . A 35 LYS H . 11555 1 385 . 1 1 36 36 LYS HA H 1 4.467 0.004 . . . . . A 35 LYS HA . 11555 1 386 . 1 1 36 36 LYS HB2 H 1 1.849 0.005 . . . . . A 35 LYS HB2 . 11555 1 387 . 1 1 36 36 LYS HB3 H 1 1.432 0.003 . . . . . A 35 LYS HB3 . 11555 1 388 . 1 1 36 36 LYS HG2 H 1 1.413 0.007 . . . . . A 35 LYS HG2 . 11555 1 389 . 1 1 36 36 LYS HG3 H 1 1.372 0.004 . . . . . A 35 LYS HG3 . 11555 1 390 . 1 1 36 36 LYS HD2 H 1 1.604 0.010 . . . . . A 35 LYS HD2 . 11555 1 391 . 1 1 36 36 LYS HD3 H 1 1.569 0.011 . . . . . A 35 LYS HD3 . 11555 1 392 . 1 1 36 36 LYS HE2 H 1 2.979 0.006 . . . . . A 35 LYS HE2 . 11555 1 393 . 1 1 36 36 LYS HE3 H 1 2.887 0.008 . . . . . A 35 LYS HE3 . 11555 1 394 . 1 1 36 36 LYS C C 13 176.344 0.000 . . . . . A 35 LYS C . 11555 1 395 . 1 1 36 36 LYS CA C 13 55.991 0.025 . . . . . A 35 LYS CA . 11555 1 396 . 1 1 36 36 LYS CB C 13 33.944 0.014 . . . . . A 35 LYS CB . 11555 1 397 . 1 1 36 36 LYS CG C 13 23.956 0.036 . . . . . A 35 LYS CG . 11555 1 398 . 1 1 36 36 LYS CD C 13 28.250 0.036 . . . . . A 35 LYS CD . 11555 1 399 . 1 1 36 36 LYS CE C 13 41.741 0.036 . . . . . A 35 LYS CE . 11555 1 400 . 1 1 36 36 LYS N N 15 125.859 0.048 . . . . . A 35 LYS N . 11555 1 401 . 1 1 37 37 GLU H H 1 7.469 0.002 . . . . . A 36 GLU H . 11555 1 402 . 1 1 37 37 GLU HA H 1 4.572 0.003 . . . . . A 36 GLU HA . 11555 1 403 . 1 1 37 37 GLU HB2 H 1 1.946 0.010 . . . . . A 36 GLU HB2 . 11555 1 404 . 1 1 37 37 GLU HB3 H 1 1.859 0.005 . . . . . A 36 GLU HB3 . 11555 1 405 . 1 1 37 37 GLU HG2 H 1 2.169 0.003 . . . . . A 36 GLU HG2 . 11555 1 406 . 1 1 37 37 GLU C C 13 174.120 0.000 . . . . . A 36 GLU C . 11555 1 407 . 1 1 37 37 GLU CA C 13 55.596 0.012 . . . . . A 36 GLU CA . 11555 1 408 . 1 1 37 37 GLU CB C 13 34.766 0.031 . . . . . A 36 GLU CB . 11555 1 409 . 1 1 37 37 GLU CG C 13 36.821 0.035 . . . . . A 36 GLU CG . 11555 1 410 . 1 1 37 37 GLU N N 15 115.977 0.052 . . . . . A 36 GLU N . 11555 1 411 . 1 1 38 38 VAL H H 1 8.764 0.004 . . . . . A 37 VAL H . 11555 1 412 . 1 1 38 38 VAL HA H 1 4.685 0.006 . . . . . A 37 VAL HA . 11555 1 413 . 1 1 38 38 VAL HB H 1 1.756 0.003 . . . . . A 37 VAL HB . 11555 1 414 . 1 1 38 38 VAL HG11 H 1 0.760 0.010 . . . . . A 37 VAL HG11 . 11555 1 415 . 1 1 38 38 VAL HG12 H 1 0.760 0.010 . . . . . A 37 VAL HG11 . 11555 1 416 . 1 1 38 38 VAL HG13 H 1 0.760 0.010 . . . . . A 37 VAL HG11 . 11555 1 417 . 1 1 38 38 VAL HG21 H 1 0.809 0.003 . . . . . A 37 VAL HG21 . 11555 1 418 . 1 1 38 38 VAL HG22 H 1 0.809 0.003 . . . . . A 37 VAL HG21 . 11555 1 419 . 1 1 38 38 VAL HG23 H 1 0.809 0.003 . . . . . A 37 VAL HG21 . 11555 1 420 . 1 1 38 38 VAL C C 13 172.939 0.000 . . . . . A 37 VAL C . 11555 1 421 . 1 1 38 38 VAL CA C 13 61.322 0.000 . . . . . A 37 VAL CA . 11555 1 422 . 1 1 38 38 VAL CB C 13 36.228 0.026 . . . . . A 37 VAL CB . 11555 1 423 . 1 1 38 38 VAL CG1 C 13 22.037 0.012 . . . . . A 37 VAL CG1 . 11555 1 424 . 1 1 38 38 VAL CG2 C 13 22.802 0.018 . . . . . A 37 VAL CG2 . 11555 1 425 . 1 1 38 38 VAL N N 15 122.233 0.077 . . . . . A 37 VAL N . 11555 1 426 . 1 1 39 39 LEU H H 1 9.009 0.005 . . . . . A 38 LEU H . 11555 1 427 . 1 1 39 39 LEU HA H 1 4.677 0.006 . . . . . A 38 LEU HA . 11555 1 428 . 1 1 39 39 LEU HB2 H 1 1.699 0.007 . . . . . A 38 LEU HB2 . 11555 1 429 . 1 1 39 39 LEU HB3 H 1 1.623 0.007 . . . . . A 38 LEU HB3 . 11555 1 430 . 1 1 39 39 LEU HG H 1 1.476 0.003 . . . . . A 38 LEU HG . 11555 1 431 . 1 1 39 39 LEU HD11 H 1 0.834 0.015 . . . . . A 38 LEU HD11 . 11555 1 432 . 1 1 39 39 LEU HD12 H 1 0.834 0.015 . . . . . A 38 LEU HD11 . 11555 1 433 . 1 1 39 39 LEU HD13 H 1 0.834 0.015 . . . . . A 38 LEU HD11 . 11555 1 434 . 1 1 39 39 LEU HD21 H 1 0.768 0.008 . . . . . A 38 LEU HD21 . 11555 1 435 . 1 1 39 39 LEU HD22 H 1 0.768 0.008 . . . . . A 38 LEU HD21 . 11555 1 436 . 1 1 39 39 LEU HD23 H 1 0.768 0.008 . . . . . A 38 LEU HD21 . 11555 1 437 . 1 1 39 39 LEU C C 13 175.637 0.000 . . . . . A 38 LEU C . 11555 1 438 . 1 1 39 39 LEU CA C 13 53.939 0.000 . . . . . A 38 LEU CA . 11555 1 439 . 1 1 39 39 LEU CB C 13 44.909 0.005 . . . . . A 38 LEU CB . 11555 1 440 . 1 1 39 39 LEU CG C 13 27.508 0.009 . . . . . A 38 LEU CG . 11555 1 441 . 1 1 39 39 LEU CD1 C 13 24.977 0.035 . . . . . A 38 LEU CD1 . 11555 1 442 . 1 1 39 39 LEU CD2 C 13 24.705 0.017 . . . . . A 38 LEU CD2 . 11555 1 443 . 1 1 39 39 LEU N N 15 128.835 0.031 . . . . . A 38 LEU N . 11555 1 444 . 1 1 40 40 ILE H H 1 9.100 0.013 . . . . . A 39 ILE H . 11555 1 445 . 1 1 40 40 ILE HA H 1 4.278 0.007 . . . . . A 39 ILE HA . 11555 1 446 . 1 1 40 40 ILE HB H 1 2.010 0.004 . . . . . A 39 ILE HB . 11555 1 447 . 1 1 40 40 ILE HG12 H 1 1.340 0.006 . . . . . A 39 ILE HG12 . 11555 1 448 . 1 1 40 40 ILE HG13 H 1 1.204 0.003 . . . . . A 39 ILE HG13 . 11555 1 449 . 1 1 40 40 ILE HG21 H 1 0.593 0.003 . . . . . A 39 ILE HG21 . 11555 1 450 . 1 1 40 40 ILE HG22 H 1 0.593 0.003 . . . . . A 39 ILE HG21 . 11555 1 451 . 1 1 40 40 ILE HG23 H 1 0.593 0.003 . . . . . A 39 ILE HG21 . 11555 1 452 . 1 1 40 40 ILE HD11 H 1 0.511 0.009 . . . . . A 39 ILE HD11 . 11555 1 453 . 1 1 40 40 ILE HD12 H 1 0.511 0.009 . . . . . A 39 ILE HD11 . 11555 1 454 . 1 1 40 40 ILE HD13 H 1 0.511 0.009 . . . . . A 39 ILE HD11 . 11555 1 455 . 1 1 40 40 ILE C C 13 174.419 0.000 . . . . . A 39 ILE C . 11555 1 456 . 1 1 40 40 ILE CA C 13 59.168 0.029 . . . . . A 39 ILE CA . 11555 1 457 . 1 1 40 40 ILE CB C 13 36.349 0.066 . . . . . A 39 ILE CB . 11555 1 458 . 1 1 40 40 ILE CG1 C 13 27.027 0.056 . . . . . A 39 ILE CG1 . 11555 1 459 . 1 1 40 40 ILE CG2 C 13 17.216 0.013 . . . . . A 39 ILE CG2 . 11555 1 460 . 1 1 40 40 ILE CD1 C 13 10.435 0.014 . . . . . A 39 ILE CD1 . 11555 1 461 . 1 1 40 40 ILE N N 15 126.014 0.030 . . . . . A 39 ILE N . 11555 1 462 . 1 1 41 41 ALA H H 1 8.765 0.005 . . . . . A 40 ALA H . 11555 1 463 . 1 1 41 41 ALA HA H 1 4.831 0.003 . . . . . A 40 ALA HA . 11555 1 464 . 1 1 41 41 ALA HB1 H 1 1.413 0.003 . . . . . A 40 ALA HB1 . 11555 1 465 . 1 1 41 41 ALA HB2 H 1 1.413 0.003 . . . . . A 40 ALA HB1 . 11555 1 466 . 1 1 41 41 ALA HB3 H 1 1.413 0.003 . . . . . A 40 ALA HB1 . 11555 1 467 . 1 1 41 41 ALA C C 13 177.237 0.000 . . . . . A 40 ALA C . 11555 1 468 . 1 1 41 41 ALA CA C 13 50.212 0.011 . . . . . A 40 ALA CA . 11555 1 469 . 1 1 41 41 ALA CB C 13 18.886 0.045 . . . . . A 40 ALA CB . 11555 1 470 . 1 1 41 41 ALA N N 15 133.565 0.042 . . . . . A 40 ALA N . 11555 1 471 . 1 1 42 42 GLU H H 1 9.015 0.004 . . . . . A 41 GLU H . 11555 1 472 . 1 1 42 42 GLU HA H 1 3.784 0.003 . . . . . A 41 GLU HA . 11555 1 473 . 1 1 42 42 GLU HB2 H 1 2.105 0.004 . . . . . A 41 GLU HB2 . 11555 1 474 . 1 1 42 42 GLU HG2 H 1 2.352 0.001 . . . . . A 41 GLU HG2 . 11555 1 475 . 1 1 42 42 GLU C C 13 179.734 0.000 . . . . . A 41 GLU C . 11555 1 476 . 1 1 42 42 GLU CA C 13 60.975 0.044 . . . . . A 41 GLU CA . 11555 1 477 . 1 1 42 42 GLU CB C 13 29.622 0.029 . . . . . A 41 GLU CB . 11555 1 478 . 1 1 42 42 GLU CG C 13 36.620 0.018 . . . . . A 41 GLU CG . 11555 1 479 . 1 1 42 42 GLU N N 15 125.686 0.057 . . . . . A 41 GLU N . 11555 1 480 . 1 1 43 43 GLU H H 1 9.490 0.004 . . . . . A 42 GLU H . 11555 1 481 . 1 1 43 43 GLU HA H 1 4.156 0.005 . . . . . A 42 GLU HA . 11555 1 482 . 1 1 43 43 GLU HB2 H 1 2.096 0.002 . . . . . A 42 GLU HB2 . 11555 1 483 . 1 1 43 43 GLU HG2 H 1 2.384 0.000 . . . . . A 42 GLU HG2 . 11555 1 484 . 1 1 43 43 GLU HG3 H 1 2.352 0.008 . . . . . A 42 GLU HG3 . 11555 1 485 . 1 1 43 43 GLU C C 13 177.347 0.000 . . . . . A 42 GLU C . 11555 1 486 . 1 1 43 43 GLU CA C 13 59.202 0.009 . . . . . A 42 GLU CA . 11555 1 487 . 1 1 43 43 GLU CB C 13 28.696 0.051 . . . . . A 42 GLU CB . 11555 1 488 . 1 1 43 43 GLU CG C 13 36.541 0.021 . . . . . A 42 GLU CG . 11555 1 489 . 1 1 43 43 GLU N N 15 119.483 0.046 . . . . . A 42 GLU N . 11555 1 490 . 1 1 44 44 GLU H H 1 7.192 0.003 . . . . . A 43 GLU H . 11555 1 491 . 1 1 44 44 GLU HA H 1 4.408 0.002 . . . . . A 43 GLU HA . 11555 1 492 . 1 1 44 44 GLU HB2 H 1 2.161 0.007 . . . . . A 43 GLU HB2 . 11555 1 493 . 1 1 44 44 GLU HB3 H 1 1.992 0.004 . . . . . A 43 GLU HB3 . 11555 1 494 . 1 1 44 44 GLU HG2 H 1 2.298 0.007 . . . . . A 43 GLU HG2 . 11555 1 495 . 1 1 44 44 GLU HG3 H 1 2.205 0.011 . . . . . A 43 GLU HG3 . 11555 1 496 . 1 1 44 44 GLU C C 13 176.045 0.000 . . . . . A 43 GLU C . 11555 1 497 . 1 1 44 44 GLU CA C 13 55.599 0.014 . . . . . A 43 GLU CA . 11555 1 498 . 1 1 44 44 GLU CB C 13 30.988 0.016 . . . . . A 43 GLU CB . 11555 1 499 . 1 1 44 44 GLU CG C 13 36.517 0.012 . . . . . A 43 GLU CG . 11555 1 500 . 1 1 44 44 GLU N N 15 115.239 0.029 . . . . . A 43 GLU N . 11555 1 501 . 1 1 45 45 HIS H H 1 8.269 0.002 . . . . . A 44 HIS H . 11555 1 502 . 1 1 45 45 HIS HA H 1 3.764 0.005 . . . . . A 44 HIS HA . 11555 1 503 . 1 1 45 45 HIS HB2 H 1 3.888 0.004 . . . . . A 44 HIS HB2 . 11555 1 504 . 1 1 45 45 HIS HB3 H 1 3.032 0.004 . . . . . A 44 HIS HB3 . 11555 1 505 . 1 1 45 45 HIS HD2 H 1 7.571 0.002 . . . . . A 44 HIS HD2 . 11555 1 506 . 1 1 45 45 HIS HE1 H 1 8.729 0.000 . . . . . A 44 HIS HE1 . 11555 1 507 . 1 1 45 45 HIS C C 13 172.749 0.000 . . . . . A 44 HIS C . 11555 1 508 . 1 1 45 45 HIS CA C 13 57.078 0.013 . . . . . A 44 HIS CA . 11555 1 509 . 1 1 45 45 HIS CB C 13 28.064 0.022 . . . . . A 44 HIS CB . 11555 1 510 . 1 1 45 45 HIS N N 15 121.795 0.022 . . . . . A 44 HIS N . 11555 1 511 . 1 1 46 46 SER H H 1 7.566 0.004 . . . . . A 45 SER H . 11555 1 512 . 1 1 46 46 SER HA H 1 5.120 0.005 . . . . . A 45 SER HA . 11555 1 513 . 1 1 46 46 SER HB2 H 1 3.296 0.007 . . . . . A 45 SER HB2 . 11555 1 514 . 1 1 46 46 SER C C 13 170.596 0.000 . . . . . A 45 SER C . 11555 1 515 . 1 1 46 46 SER CA C 13 57.584 0.035 . . . . . A 45 SER CA . 11555 1 516 . 1 1 46 46 SER CB C 13 67.774 0.028 . . . . . A 45 SER CB . 11555 1 517 . 1 1 46 46 SER N N 15 110.746 0.043 . . . . . A 45 SER N . 11555 1 518 . 1 1 47 47 ALA H H 1 9.010 0.005 . . . . . A 46 ALA H . 11555 1 519 . 1 1 47 47 ALA HA H 1 5.091 0.004 . . . . . A 46 ALA HA . 11555 1 520 . 1 1 47 47 ALA HB1 H 1 0.911 0.004 . . . . . A 46 ALA HB1 . 11555 1 521 . 1 1 47 47 ALA HB2 H 1 0.911 0.004 . . . . . A 46 ALA HB1 . 11555 1 522 . 1 1 47 47 ALA HB3 H 1 0.911 0.004 . . . . . A 46 ALA HB1 . 11555 1 523 . 1 1 47 47 ALA C C 13 174.532 0.000 . . . . . A 46 ALA C . 11555 1 524 . 1 1 47 47 ALA CA C 13 49.644 0.036 . . . . . A 46 ALA CA . 11555 1 525 . 1 1 47 47 ALA CB C 13 21.058 0.041 . . . . . A 46 ALA CB . 11555 1 526 . 1 1 47 47 ALA N N 15 122.714 0.038 . . . . . A 46 ALA N . 11555 1 527 . 1 1 48 48 TYR H H 1 9.330 0.006 . . . . . A 47 TYR H . 11555 1 528 . 1 1 48 48 TYR HA H 1 5.115 0.007 . . . . . A 47 TYR HA . 11555 1 529 . 1 1 48 48 TYR HB2 H 1 2.832 0.003 . . . . . A 47 TYR HB2 . 11555 1 530 . 1 1 48 48 TYR HB3 H 1 2.762 0.005 . . . . . A 47 TYR HB3 . 11555 1 531 . 1 1 48 48 TYR HD1 H 1 6.854 0.007 . . . . . A 47 TYR HD1 . 11555 1 532 . 1 1 48 48 TYR HE1 H 1 6.643 0.002 . . . . . A 47 TYR HE1 . 11555 1 533 . 1 1 48 48 TYR C C 13 176.098 0.000 . . . . . A 47 TYR C . 11555 1 534 . 1 1 48 48 TYR CA C 13 57.431 0.059 . . . . . A 47 TYR CA . 11555 1 535 . 1 1 48 48 TYR CB C 13 39.192 0.022 . . . . . A 47 TYR CB . 11555 1 536 . 1 1 48 48 TYR N N 15 121.970 0.017 . . . . . A 47 TYR N . 11555 1 537 . 1 1 49 49 VAL H H 1 9.214 0.008 . . . . . A 48 VAL H . 11555 1 538 . 1 1 49 49 VAL HA H 1 4.929 0.004 . . . . . A 48 VAL HA . 11555 1 539 . 1 1 49 49 VAL HB H 1 1.969 0.005 . . . . . A 48 VAL HB . 11555 1 540 . 1 1 49 49 VAL HG11 H 1 0.877 0.008 . . . . . A 48 VAL HG11 . 11555 1 541 . 1 1 49 49 VAL HG12 H 1 0.877 0.008 . . . . . A 48 VAL HG11 . 11555 1 542 . 1 1 49 49 VAL HG13 H 1 0.877 0.008 . . . . . A 48 VAL HG11 . 11555 1 543 . 1 1 49 49 VAL HG21 H 1 0.775 0.004 . . . . . A 48 VAL HG21 . 11555 1 544 . 1 1 49 49 VAL HG22 H 1 0.775 0.004 . . . . . A 48 VAL HG21 . 11555 1 545 . 1 1 49 49 VAL HG23 H 1 0.775 0.004 . . . . . A 48 VAL HG21 . 11555 1 546 . 1 1 49 49 VAL C C 13 174.514 0.000 . . . . . A 48 VAL C . 11555 1 547 . 1 1 49 49 VAL CA C 13 60.105 0.017 . . . . . A 48 VAL CA . 11555 1 548 . 1 1 49 49 VAL CB C 13 35.084 0.023 . . . . . A 48 VAL CB . 11555 1 549 . 1 1 49 49 VAL CG1 C 13 22.737 0.022 . . . . . A 48 VAL CG1 . 11555 1 550 . 1 1 49 49 VAL CG2 C 13 21.074 0.005 . . . . . A 48 VAL CG2 . 11555 1 551 . 1 1 49 49 VAL N N 15 123.609 0.078 . . . . . A 48 VAL N . 11555 1 552 . 1 1 50 50 LYS H H 1 8.607 0.004 . . . . . A 49 LYS H . 11555 1 553 . 1 1 50 50 LYS HA H 1 5.153 0.007 . . . . . A 49 LYS HA . 11555 1 554 . 1 1 50 50 LYS HB2 H 1 1.618 0.007 . . . . . A 49 LYS HB2 . 11555 1 555 . 1 1 50 50 LYS HG2 H 1 1.467 0.008 . . . . . A 49 LYS HG2 . 11555 1 556 . 1 1 50 50 LYS HG3 H 1 1.263 0.003 . . . . . A 49 LYS HG3 . 11555 1 557 . 1 1 50 50 LYS HD2 H 1 1.565 0.004 . . . . . A 49 LYS HD2 . 11555 1 558 . 1 1 50 50 LYS HD3 H 1 1.476 0.002 . . . . . A 49 LYS HD3 . 11555 1 559 . 1 1 50 50 LYS HE2 H 1 2.837 0.004 . . . . . A 49 LYS HE2 . 11555 1 560 . 1 1 50 50 LYS C C 13 176.265 0.000 . . . . . A 49 LYS C . 11555 1 561 . 1 1 50 50 LYS CA C 13 55.032 0.042 . . . . . A 49 LYS CA . 11555 1 562 . 1 1 50 50 LYS CB C 13 34.640 0.040 . . . . . A 49 LYS CB . 11555 1 563 . 1 1 50 50 LYS CG C 13 25.199 0.044 . . . . . A 49 LYS CG . 11555 1 564 . 1 1 50 50 LYS CD C 13 29.317 0.012 . . . . . A 49 LYS CD . 11555 1 565 . 1 1 50 50 LYS CE C 13 42.094 0.014 . . . . . A 49 LYS CE . 11555 1 566 . 1 1 50 50 LYS N N 15 126.117 0.033 . . . . . A 49 LYS N . 11555 1 567 . 1 1 51 51 ILE H H 1 8.829 0.005 . . . . . A 50 ILE H . 11555 1 568 . 1 1 51 51 ILE HA H 1 5.047 0.005 . . . . . A 50 ILE HA . 11555 1 569 . 1 1 51 51 ILE HB H 1 1.588 0.006 . . . . . A 50 ILE HB . 11555 1 570 . 1 1 51 51 ILE HG12 H 1 1.368 0.007 . . . . . A 50 ILE HG12 . 11555 1 571 . 1 1 51 51 ILE HG13 H 1 0.900 0.008 . . . . . A 50 ILE HG13 . 11555 1 572 . 1 1 51 51 ILE HG21 H 1 0.779 0.004 . . . . . A 50 ILE HG21 . 11555 1 573 . 1 1 51 51 ILE HG22 H 1 0.779 0.004 . . . . . A 50 ILE HG21 . 11555 1 574 . 1 1 51 51 ILE HG23 H 1 0.779 0.004 . . . . . A 50 ILE HG21 . 11555 1 575 . 1 1 51 51 ILE HD11 H 1 0.651 0.006 . . . . . A 50 ILE HD11 . 11555 1 576 . 1 1 51 51 ILE HD12 H 1 0.651 0.006 . . . . . A 50 ILE HD11 . 11555 1 577 . 1 1 51 51 ILE HD13 H 1 0.651 0.006 . . . . . A 50 ILE HD11 . 11555 1 578 . 1 1 51 51 ILE C C 13 174.216 0.000 . . . . . A 50 ILE C . 11555 1 579 . 1 1 51 51 ILE CA C 13 58.947 0.027 . . . . . A 50 ILE CA . 11555 1 580 . 1 1 51 51 ILE CB C 13 41.224 0.028 . . . . . A 50 ILE CB . 11555 1 581 . 1 1 51 51 ILE CG1 C 13 26.100 0.017 . . . . . A 50 ILE CG1 . 11555 1 582 . 1 1 51 51 ILE CG2 C 13 18.675 0.031 . . . . . A 50 ILE CG2 . 11555 1 583 . 1 1 51 51 ILE CD1 C 13 13.762 0.058 . . . . . A 50 ILE CD1 . 11555 1 584 . 1 1 51 51 ILE N N 15 119.402 0.038 . . . . . A 50 ILE N . 11555 1 585 . 1 1 52 52 ASP H H 1 8.764 0.004 . . . . . A 51 ASP H . 11555 1 586 . 1 1 52 52 ASP HA H 1 4.758 0.007 . . . . . A 51 ASP HA . 11555 1 587 . 1 1 52 52 ASP HB2 H 1 2.910 0.005 . . . . . A 51 ASP HB2 . 11555 1 588 . 1 1 52 52 ASP HB3 H 1 2.371 0.005 . . . . . A 51 ASP HB3 . 11555 1 589 . 1 1 52 52 ASP C C 13 177.146 0.000 . . . . . A 51 ASP C . 11555 1 590 . 1 1 52 52 ASP CA C 13 53.367 0.000 . . . . . A 51 ASP CA . 11555 1 591 . 1 1 52 52 ASP CB C 13 41.551 0.036 . . . . . A 51 ASP CB . 11555 1 592 . 1 1 52 52 ASP N N 15 121.718 0.057 . . . . . A 51 ASP N . 11555 1 593 . 1 1 53 53 SER H H 1 8.643 0.002 . . . . . A 52 SER H . 11555 1 594 . 1 1 53 53 SER HA H 1 4.520 0.007 . . . . . A 52 SER HA . 11555 1 595 . 1 1 53 53 SER HB2 H 1 4.110 0.009 . . . . . A 52 SER HB2 . 11555 1 596 . 1 1 53 53 SER HB3 H 1 3.883 0.004 . . . . . A 52 SER HB3 . 11555 1 597 . 1 1 53 53 SER C C 13 175.248 0.000 . . . . . A 52 SER C . 11555 1 598 . 1 1 53 53 SER CA C 13 60.268 0.023 . . . . . A 52 SER CA . 11555 1 599 . 1 1 53 53 SER CB C 13 63.356 0.041 . . . . . A 52 SER CB . 11555 1 600 . 1 1 53 53 SER N N 15 121.984 0.034 . . . . . A 52 SER N . 11555 1 601 . 1 1 54 54 LYS H H 1 8.640 0.003 . . . . . A 53 LYS H . 11555 1 602 . 1 1 54 54 LYS HA H 1 4.293 0.002 . . . . . A 53 LYS HA . 11555 1 603 . 1 1 54 54 LYS HB2 H 1 1.915 0.006 . . . . . A 53 LYS HB2 . 11555 1 604 . 1 1 54 54 LYS HB3 H 1 1.831 0.004 . . . . . A 53 LYS HB3 . 11555 1 605 . 1 1 54 54 LYS HG2 H 1 1.428 0.009 . . . . . A 53 LYS HG2 . 11555 1 606 . 1 1 54 54 LYS HG3 H 1 1.355 0.004 . . . . . A 53 LYS HG3 . 11555 1 607 . 1 1 54 54 LYS HD2 H 1 1.584 0.004 . . . . . A 53 LYS HD2 . 11555 1 608 . 1 1 54 54 LYS HE2 H 1 2.827 0.005 . . . . . A 53 LYS HE2 . 11555 1 609 . 1 1 54 54 LYS C C 13 177.679 0.000 . . . . . A 53 LYS C . 11555 1 610 . 1 1 54 54 LYS CA C 13 57.467 0.025 . . . . . A 53 LYS CA . 11555 1 611 . 1 1 54 54 LYS CB C 13 32.117 0.025 . . . . . A 53 LYS CB . 11555 1 612 . 1 1 54 54 LYS CG C 13 25.222 0.034 . . . . . A 53 LYS CG . 11555 1 613 . 1 1 54 54 LYS CD C 13 28.755 0.018 . . . . . A 53 LYS CD . 11555 1 614 . 1 1 54 54 LYS CE C 13 41.953 0.066 . . . . . A 53 LYS CE . 11555 1 615 . 1 1 54 54 LYS N N 15 120.144 0.039 . . . . . A 53 LYS N . 11555 1 616 . 1 1 55 55 VAL H H 1 7.489 0.002 . . . . . A 54 VAL H . 11555 1 617 . 1 1 55 55 VAL HA H 1 4.118 0.005 . . . . . A 54 VAL HA . 11555 1 618 . 1 1 55 55 VAL HB H 1 2.068 0.004 . . . . . A 54 VAL HB . 11555 1 619 . 1 1 55 55 VAL HG11 H 1 0.900 0.012 . . . . . A 54 VAL HG11 . 11555 1 620 . 1 1 55 55 VAL HG12 H 1 0.900 0.012 . . . . . A 54 VAL HG11 . 11555 1 621 . 1 1 55 55 VAL HG13 H 1 0.900 0.012 . . . . . A 54 VAL HG11 . 11555 1 622 . 1 1 55 55 VAL HG21 H 1 0.864 0.000 . . . . . A 54 VAL HG21 . 11555 1 623 . 1 1 55 55 VAL HG22 H 1 0.864 0.000 . . . . . A 54 VAL HG21 . 11555 1 624 . 1 1 55 55 VAL HG23 H 1 0.864 0.000 . . . . . A 54 VAL HG21 . 11555 1 625 . 1 1 55 55 VAL C C 13 175.367 0.000 . . . . . A 54 VAL C . 11555 1 626 . 1 1 55 55 VAL CA C 13 62.722 0.013 . . . . . A 54 VAL CA . 11555 1 627 . 1 1 55 55 VAL CB C 13 33.983 0.019 . . . . . A 54 VAL CB . 11555 1 628 . 1 1 55 55 VAL CG1 C 13 21.191 0.044 . . . . . A 54 VAL CG1 . 11555 1 629 . 1 1 55 55 VAL CG2 C 13 21.337 0.005 . . . . . A 54 VAL CG2 . 11555 1 630 . 1 1 55 55 VAL N N 15 116.298 0.029 . . . . . A 54 VAL N . 11555 1 631 . 1 1 56 56 THR H H 1 7.965 0.003 . . . . . A 55 THR H . 11555 1 632 . 1 1 56 56 THR HA H 1 4.600 0.004 . . . . . A 55 THR HA . 11555 1 633 . 1 1 56 56 THR HB H 1 4.057 0.003 . . . . . A 55 THR HB . 11555 1 634 . 1 1 56 56 THR HG21 H 1 1.062 0.006 . . . . . A 55 THR HG21 . 11555 1 635 . 1 1 56 56 THR HG22 H 1 1.062 0.006 . . . . . A 55 THR HG21 . 11555 1 636 . 1 1 56 56 THR HG23 H 1 1.062 0.006 . . . . . A 55 THR HG21 . 11555 1 637 . 1 1 56 56 THR C C 13 172.576 0.000 . . . . . A 55 THR C . 11555 1 638 . 1 1 56 56 THR CA C 13 60.388 0.030 . . . . . A 55 THR CA . 11555 1 639 . 1 1 56 56 THR CB C 13 69.412 0.037 . . . . . A 55 THR CB . 11555 1 640 . 1 1 56 56 THR CG2 C 13 20.414 0.021 . . . . . A 55 THR CG2 . 11555 1 641 . 1 1 56 56 THR N N 15 115.929 0.048 . . . . . A 55 THR N . 11555 1 642 . 1 1 57 57 ASN H H 1 8.525 0.004 . . . . . A 56 ASN H . 11555 1 643 . 1 1 57 57 ASN HA H 1 4.761 0.012 . . . . . A 56 ASN HA . 11555 1 644 . 1 1 57 57 ASN HB2 H 1 2.966 0.012 . . . . . A 56 ASN HB2 . 11555 1 645 . 1 1 57 57 ASN HB3 H 1 2.913 0.004 . . . . . A 56 ASN HB3 . 11555 1 646 . 1 1 57 57 ASN HD21 H 1 7.629 0.003 . . . . . A 56 ASN HD21 . 11555 1 647 . 1 1 57 57 ASN HD22 H 1 7.045 0.006 . . . . . A 56 ASN HD22 . 11555 1 648 . 1 1 57 57 ASN C C 13 174.759 0.000 . . . . . A 56 ASN C . 11555 1 649 . 1 1 57 57 ASN CA C 13 51.885 0.027 . . . . . A 56 ASN CA . 11555 1 650 . 1 1 57 57 ASN CB C 13 40.418 0.040 . . . . . A 56 ASN CB . 11555 1 651 . 1 1 57 57 ASN N N 15 116.621 0.057 . . . . . A 56 ASN N . 11555 1 652 . 1 1 57 57 ASN ND2 N 15 114.021 0.302 . . . . . A 56 ASN ND2 . 11555 1 653 . 1 1 58 58 ARG H H 1 8.753 0.003 . . . . . A 57 ARG H . 11555 1 654 . 1 1 58 58 ARG HA H 1 3.686 0.003 . . . . . A 57 ARG HA . 11555 1 655 . 1 1 58 58 ARG HB2 H 1 1.818 0.005 . . . . . A 57 ARG HB2 . 11555 1 656 . 1 1 58 58 ARG HB3 H 1 1.682 0.005 . . . . . A 57 ARG HB3 . 11555 1 657 . 1 1 58 58 ARG HG2 H 1 1.439 0.006 . . . . . A 57 ARG HG2 . 11555 1 658 . 1 1 58 58 ARG HG3 H 1 1.335 0.005 . . . . . A 57 ARG HG3 . 11555 1 659 . 1 1 58 58 ARG HD2 H 1 3.117 0.012 . . . . . A 57 ARG HD2 . 11555 1 660 . 1 1 58 58 ARG C C 13 176.638 0.000 . . . . . A 57 ARG C . 11555 1 661 . 1 1 58 58 ARG CA C 13 59.851 0.027 . . . . . A 57 ARG CA . 11555 1 662 . 1 1 58 58 ARG CB C 13 30.178 0.036 . . . . . A 57 ARG CB . 11555 1 663 . 1 1 58 58 ARG CG C 13 27.335 0.013 . . . . . A 57 ARG CG . 11555 1 664 . 1 1 58 58 ARG CD C 13 43.458 0.014 . . . . . A 57 ARG CD . 11555 1 665 . 1 1 58 58 ARG N N 15 119.885 0.055 . . . . . A 57 ARG N . 11555 1 666 . 1 1 59 59 PHE H H 1 8.130 0.003 . . . . . A 58 PHE H . 11555 1 667 . 1 1 59 59 PHE HA H 1 4.323 0.008 . . . . . A 58 PHE HA . 11555 1 668 . 1 1 59 59 PHE HB2 H 1 3.178 0.005 . . . . . A 58 PHE HB2 . 11555 1 669 . 1 1 59 59 PHE HD1 H 1 7.268 0.004 . . . . . A 58 PHE HD1 . 11555 1 670 . 1 1 59 59 PHE HE1 H 1 7.330 0.001 . . . . . A 58 PHE HE1 . 11555 1 671 . 1 1 59 59 PHE C C 13 178.202 0.000 . . . . . A 58 PHE C . 11555 1 672 . 1 1 59 59 PHE CA C 13 60.985 0.070 . . . . . A 58 PHE CA . 11555 1 673 . 1 1 59 59 PHE CB C 13 38.410 0.034 . . . . . A 58 PHE CB . 11555 1 674 . 1 1 59 59 PHE N N 15 119.367 0.051 . . . . . A 58 PHE N . 11555 1 675 . 1 1 60 60 GLU H H 1 8.121 0.004 . . . . . A 59 GLU H . 11555 1 676 . 1 1 60 60 GLU HA H 1 3.918 0.006 . . . . . A 59 GLU HA . 11555 1 677 . 1 1 60 60 GLU HB2 H 1 2.088 0.010 . . . . . A 59 GLU HB2 . 11555 1 678 . 1 1 60 60 GLU HB3 H 1 2.032 0.012 . . . . . A 59 GLU HB3 . 11555 1 679 . 1 1 60 60 GLU HG2 H 1 2.469 0.007 . . . . . A 59 GLU HG2 . 11555 1 680 . 1 1 60 60 GLU HG3 H 1 2.428 0.015 . . . . . A 59 GLU HG3 . 11555 1 681 . 1 1 60 60 GLU C C 13 179.887 0.000 . . . . . A 59 GLU C . 11555 1 682 . 1 1 60 60 GLU CA C 13 59.192 0.040 . . . . . A 59 GLU CA . 11555 1 683 . 1 1 60 60 GLU CB C 13 29.506 0.058 . . . . . A 59 GLU CB . 11555 1 684 . 1 1 60 60 GLU CG C 13 36.490 0.021 . . . . . A 59 GLU CG . 11555 1 685 . 1 1 60 60 GLU N N 15 119.220 0.044 . . . . . A 59 GLU N . 11555 1 686 . 1 1 61 61 VAL H H 1 7.746 0.002 . . . . . A 60 VAL H . 11555 1 687 . 1 1 61 61 VAL HA H 1 3.686 0.003 . . . . . A 60 VAL HA . 11555 1 688 . 1 1 61 61 VAL HB H 1 1.986 0.004 . . . . . A 60 VAL HB . 11555 1 689 . 1 1 61 61 VAL HG11 H 1 0.986 0.002 . . . . . A 60 VAL HG11 . 11555 1 690 . 1 1 61 61 VAL HG12 H 1 0.986 0.002 . . . . . A 60 VAL HG11 . 11555 1 691 . 1 1 61 61 VAL HG13 H 1 0.986 0.002 . . . . . A 60 VAL HG11 . 11555 1 692 . 1 1 61 61 VAL HG21 H 1 0.805 0.005 . . . . . A 60 VAL HG21 . 11555 1 693 . 1 1 61 61 VAL HG22 H 1 0.805 0.005 . . . . . A 60 VAL HG21 . 11555 1 694 . 1 1 61 61 VAL HG23 H 1 0.805 0.005 . . . . . A 60 VAL HG21 . 11555 1 695 . 1 1 61 61 VAL C C 13 177.419 0.000 . . . . . A 60 VAL C . 11555 1 696 . 1 1 61 61 VAL CA C 13 66.307 0.039 . . . . . A 60 VAL CA . 11555 1 697 . 1 1 61 61 VAL CB C 13 31.515 0.017 . . . . . A 60 VAL CB . 11555 1 698 . 1 1 61 61 VAL CG1 C 13 23.494 0.004 . . . . . A 60 VAL CG1 . 11555 1 699 . 1 1 61 61 VAL CG2 C 13 22.162 0.036 . . . . . A 60 VAL CG2 . 11555 1 700 . 1 1 61 61 VAL N N 15 120.495 0.036 . . . . . A 60 VAL N . 11555 1 701 . 1 1 62 62 GLU H H 1 8.402 0.004 . . . . . A 61 GLU H . 11555 1 702 . 1 1 62 62 GLU HA H 1 3.694 0.004 . . . . . A 61 GLU HA . 11555 1 703 . 1 1 62 62 GLU HB2 H 1 2.122 0.006 . . . . . A 61 GLU HB2 . 11555 1 704 . 1 1 62 62 GLU HB3 H 1 1.997 0.008 . . . . . A 61 GLU HB3 . 11555 1 705 . 1 1 62 62 GLU HG2 H 1 2.401 0.002 . . . . . A 61 GLU HG2 . 11555 1 706 . 1 1 62 62 GLU HG3 H 1 2.106 0.005 . . . . . A 61 GLU HG3 . 11555 1 707 . 1 1 62 62 GLU C C 13 179.063 0.000 . . . . . A 61 GLU C . 11555 1 708 . 1 1 62 62 GLU CA C 13 60.659 0.027 . . . . . A 61 GLU CA . 11555 1 709 . 1 1 62 62 GLU CB C 13 29.279 0.019 . . . . . A 61 GLU CB . 11555 1 710 . 1 1 62 62 GLU CG C 13 37.504 0.014 . . . . . A 61 GLU CG . 11555 1 711 . 1 1 62 62 GLU N N 15 119.734 0.036 . . . . . A 61 GLU N . 11555 1 712 . 1 1 63 63 GLN H H 1 7.976 0.004 . . . . . A 62 GLN H . 11555 1 713 . 1 1 63 63 GLN HA H 1 3.906 0.005 . . . . . A 62 GLN HA . 11555 1 714 . 1 1 63 63 GLN HB2 H 1 1.971 0.004 . . . . . A 62 GLN HB2 . 11555 1 715 . 1 1 63 63 GLN HG2 H 1 2.097 0.007 . . . . . A 62 GLN HG2 . 11555 1 716 . 1 1 63 63 GLN HE21 H 1 7.182 0.002 . . . . . A 62 GLN HE21 . 11555 1 717 . 1 1 63 63 GLN HE22 H 1 6.845 0.002 . . . . . A 62 GLN HE22 . 11555 1 718 . 1 1 63 63 GLN C C 13 177.877 0.000 . . . . . A 62 GLN C . 11555 1 719 . 1 1 63 63 GLN CA C 13 58.601 0.028 . . . . . A 62 GLN CA . 11555 1 720 . 1 1 63 63 GLN CB C 13 28.484 0.024 . . . . . A 62 GLN CB . 11555 1 721 . 1 1 63 63 GLN CG C 13 33.872 0.012 . . . . . A 62 GLN CG . 11555 1 722 . 1 1 63 63 GLN N N 15 117.642 0.036 . . . . . A 62 GLN N . 11555 1 723 . 1 1 63 63 GLN NE2 N 15 112.273 0.148 . . . . . A 62 GLN NE2 . 11555 1 724 . 1 1 64 64 ALA H H 1 7.850 0.004 . . . . . A 63 ALA H . 11555 1 725 . 1 1 64 64 ALA HA H 1 4.119 0.005 . . . . . A 63 ALA HA . 11555 1 726 . 1 1 64 64 ALA HB1 H 1 1.523 0.007 . . . . . A 63 ALA HB1 . 11555 1 727 . 1 1 64 64 ALA HB2 H 1 1.523 0.007 . . . . . A 63 ALA HB1 . 11555 1 728 . 1 1 64 64 ALA HB3 H 1 1.523 0.007 . . . . . A 63 ALA HB1 . 11555 1 729 . 1 1 64 64 ALA C C 13 181.066 0.000 . . . . . A 63 ALA C . 11555 1 730 . 1 1 64 64 ALA CA C 13 55.029 0.048 . . . . . A 63 ALA CA . 11555 1 731 . 1 1 64 64 ALA CB C 13 18.373 0.025 . . . . . A 63 ALA CB . 11555 1 732 . 1 1 64 64 ALA N N 15 122.912 0.072 . . . . . A 63 ALA N . 11555 1 733 . 1 1 65 65 ILE H H 1 8.230 0.005 . . . . . A 64 ILE H . 11555 1 734 . 1 1 65 65 ILE HA H 1 3.559 0.003 . . . . . A 64 ILE HA . 11555 1 735 . 1 1 65 65 ILE HB H 1 1.959 0.010 . . . . . A 64 ILE HB . 11555 1 736 . 1 1 65 65 ILE HG12 H 1 0.929 0.006 . . . . . A 64 ILE HG12 . 11555 1 737 . 1 1 65 65 ILE HG13 H 1 1.878 0.005 . . . . . A 64 ILE HG13 . 11555 1 738 . 1 1 65 65 ILE HG21 H 1 0.806 0.004 . . . . . A 64 ILE HG21 . 11555 1 739 . 1 1 65 65 ILE HG22 H 1 0.806 0.004 . . . . . A 64 ILE HG21 . 11555 1 740 . 1 1 65 65 ILE HG23 H 1 0.806 0.004 . . . . . A 64 ILE HG21 . 11555 1 741 . 1 1 65 65 ILE HD11 H 1 0.706 0.006 . . . . . A 64 ILE HD11 . 11555 1 742 . 1 1 65 65 ILE HD12 H 1 0.706 0.006 . . . . . A 64 ILE HD11 . 11555 1 743 . 1 1 65 65 ILE HD13 H 1 0.706 0.006 . . . . . A 64 ILE HD11 . 11555 1 744 . 1 1 65 65 ILE C C 13 176.985 0.000 . . . . . A 64 ILE C . 11555 1 745 . 1 1 65 65 ILE CA C 13 65.193 0.021 . . . . . A 64 ILE CA . 11555 1 746 . 1 1 65 65 ILE CB C 13 37.669 0.024 . . . . . A 64 ILE CB . 11555 1 747 . 1 1 65 65 ILE CG1 C 13 29.662 0.025 . . . . . A 64 ILE CG1 . 11555 1 748 . 1 1 65 65 ILE CG2 C 13 17.540 0.017 . . . . . A 64 ILE CG2 . 11555 1 749 . 1 1 65 65 ILE CD1 C 13 14.328 0.040 . . . . . A 64 ILE CD1 . 11555 1 750 . 1 1 65 65 ILE N N 15 119.111 0.052 . . . . . A 64 ILE N . 11555 1 751 . 1 1 66 66 ARG H H 1 7.919 0.008 . . . . . A 65 ARG H . 11555 1 752 . 1 1 66 66 ARG HA H 1 3.893 0.008 . . . . . A 65 ARG HA . 11555 1 753 . 1 1 66 66 ARG HB2 H 1 1.888 0.008 . . . . . A 65 ARG HB2 . 11555 1 754 . 1 1 66 66 ARG HG2 H 1 1.796 0.002 . . . . . A 65 ARG HG2 . 11555 1 755 . 1 1 66 66 ARG HG3 H 1 1.585 0.005 . . . . . A 65 ARG HG3 . 11555 1 756 . 1 1 66 66 ARG HD2 H 1 3.190 0.009 . . . . . A 65 ARG HD2 . 11555 1 757 . 1 1 66 66 ARG CA C 13 59.691 0.023 . . . . . A 65 ARG CA . 11555 1 758 . 1 1 66 66 ARG CB C 13 29.791 0.016 . . . . . A 65 ARG CB . 11555 1 759 . 1 1 66 66 ARG CG C 13 28.294 0.023 . . . . . A 65 ARG CG . 11555 1 760 . 1 1 66 66 ARG CD C 13 43.238 0.046 . . . . . A 65 ARG CD . 11555 1 761 . 1 1 66 66 ARG N N 15 118.366 0.054 . . . . . A 65 ARG N . 11555 1 762 . 1 1 67 67 GLN H H 1 7.990 0.010 . . . . . A 66 GLN H . 11555 1 763 . 1 1 67 67 GLN HA H 1 4.078 0.009 . . . . . A 66 GLN HA . 11555 1 764 . 1 1 67 67 GLN HB2 H 1 2.106 0.003 . . . . . A 66 GLN HB2 . 11555 1 765 . 1 1 67 67 GLN HG2 H 1 2.473 0.003 . . . . . A 66 GLN HG2 . 11555 1 766 . 1 1 67 67 GLN HG3 H 1 2.371 0.007 . . . . . A 66 GLN HG3 . 11555 1 767 . 1 1 67 67 GLN HE21 H 1 7.384 0.000 . . . . . A 66 GLN HE21 . 11555 1 768 . 1 1 67 67 GLN HE22 H 1 6.823 0.001 . . . . . A 66 GLN HE22 . 11555 1 769 . 1 1 67 67 GLN C C 13 177.580 0.000 . . . . . A 66 GLN C . 11555 1 770 . 1 1 67 67 GLN CA C 13 58.184 0.061 . . . . . A 66 GLN CA . 11555 1 771 . 1 1 67 67 GLN CB C 13 28.600 0.064 . . . . . A 66 GLN CB . 11555 1 772 . 1 1 67 67 GLN CG C 13 34.273 0.027 . . . . . A 66 GLN CG . 11555 1 773 . 1 1 67 67 GLN N N 15 117.691 0.069 . . . . . A 66 GLN N . 11555 1 774 . 1 1 67 67 GLN NE2 N 15 111.104 0.149 . . . . . A 66 GLN NE2 . 11555 1 775 . 1 1 68 68 ALA H H 1 7.875 0.003 . . . . . A 67 ALA H . 11555 1 776 . 1 1 68 68 ALA HA H 1 4.152 0.002 . . . . . A 67 ALA HA . 11555 1 777 . 1 1 68 68 ALA HB1 H 1 1.420 0.005 . . . . . A 67 ALA HB1 . 11555 1 778 . 1 1 68 68 ALA HB2 H 1 1.420 0.005 . . . . . A 67 ALA HB1 . 11555 1 779 . 1 1 68 68 ALA HB3 H 1 1.420 0.005 . . . . . A 67 ALA HB1 . 11555 1 780 . 1 1 68 68 ALA C C 13 179.277 0.000 . . . . . A 67 ALA C . 11555 1 781 . 1 1 68 68 ALA CA C 13 54.293 0.014 . . . . . A 67 ALA CA . 11555 1 782 . 1 1 68 68 ALA CB C 13 18.319 0.025 . . . . . A 67 ALA CB . 11555 1 783 . 1 1 68 68 ALA N N 15 122.455 0.036 . . . . . A 67 ALA N . 11555 1 784 . 1 1 69 69 LEU H H 1 7.939 0.006 . . . . . A 68 LEU H . 11555 1 785 . 1 1 69 69 LEU HA H 1 4.099 0.004 . . . . . A 68 LEU HA . 11555 1 786 . 1 1 69 69 LEU HB2 H 1 1.801 0.006 . . . . . A 68 LEU HB2 . 11555 1 787 . 1 1 69 69 LEU HB3 H 1 1.456 0.004 . . . . . A 68 LEU HB3 . 11555 1 788 . 1 1 69 69 LEU HG H 1 1.773 0.003 . . . . . A 68 LEU HG . 11555 1 789 . 1 1 69 69 LEU HD11 H 1 0.817 0.011 . . . . . A 68 LEU HD11 . 11555 1 790 . 1 1 69 69 LEU HD12 H 1 0.817 0.011 . . . . . A 68 LEU HD11 . 11555 1 791 . 1 1 69 69 LEU HD13 H 1 0.817 0.011 . . . . . A 68 LEU HD11 . 11555 1 792 . 1 1 69 69 LEU HD21 H 1 0.780 0.010 . . . . . A 68 LEU HD21 . 11555 1 793 . 1 1 69 69 LEU HD22 H 1 0.780 0.010 . . . . . A 68 LEU HD21 . 11555 1 794 . 1 1 69 69 LEU HD23 H 1 0.780 0.010 . . . . . A 68 LEU HD21 . 11555 1 795 . 1 1 69 69 LEU C C 13 177.745 0.000 . . . . . A 68 LEU C . 11555 1 796 . 1 1 69 69 LEU CA C 13 56.253 0.008 . . . . . A 68 LEU CA . 11555 1 797 . 1 1 69 69 LEU CB C 13 42.007 0.005 . . . . . A 68 LEU CB . 11555 1 798 . 1 1 69 69 LEU CG C 13 26.747 0.052 . . . . . A 68 LEU CG . 11555 1 799 . 1 1 69 69 LEU CD1 C 13 25.798 0.048 . . . . . A 68 LEU CD1 . 11555 1 800 . 1 1 69 69 LEU CD2 C 13 23.634 0.088 . . . . . A 68 LEU CD2 . 11555 1 801 . 1 1 69 69 LEU N N 15 117.491 0.043 . . . . . A 68 LEU N . 11555 1 802 . 1 1 70 70 GLU H H 1 7.814 0.003 . . . . . A 69 GLU H . 11555 1 803 . 1 1 70 70 GLU HA H 1 4.118 0.006 . . . . . A 69 GLU HA . 11555 1 804 . 1 1 70 70 GLU HB2 H 1 1.969 0.005 . . . . . A 69 GLU HB2 . 11555 1 805 . 1 1 70 70 GLU HG2 H 1 2.189 0.005 . . . . . A 69 GLU HG2 . 11555 1 806 . 1 1 70 70 GLU HG3 H 1 2.313 0.004 . . . . . A 69 GLU HG3 . 11555 1 807 . 1 1 70 70 GLU C C 13 177.106 0.000 . . . . . A 69 GLU C . 11555 1 808 . 1 1 70 70 GLU CA C 13 57.429 0.016 . . . . . A 69 GLU CA . 11555 1 809 . 1 1 70 70 GLU CB C 13 30.011 0.016 . . . . . A 69 GLU CB . 11555 1 810 . 1 1 70 70 GLU CG C 13 36.247 0.033 . . . . . A 69 GLU CG . 11555 1 811 . 1 1 70 70 GLU N N 15 118.960 0.041 . . . . . A 69 GLU N . 11555 1 stop_ save_