data_15596 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15596 _Entry.Title ; NMR Solution structure of Human MIP-3alpha/CCL20 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-14 _Entry.Accession_date 2007-12-14 _Entry.Last_release_date 2007-12-17 _Entry.Original_release_date 2007-12-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype Solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 David Chan . I. . . 15596 2 Howard Hunter . N. . . 15596 3 Brian Tack . F. . . 15596 4 Hans Vogel . J. . . 15596 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Chemokine . 15596 Cytokine . 15596 Protein . 15596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 535 15596 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-07 2007-12-14 update BMRB 'complete entry citation' 15596 1 . . 2008-01-22 2007-12-14 original author 'original release' 15596 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1HA6 'Mouse MIP-3alpha/CCL20' 15596 PDB 1M8A 'Human MIP-3alpha X-ray structure' 15596 PDB 2HCI 'Human MIP-3alpha X-ray structure' 15596 PDB 2JYO 'BMRB Entry Tracking System' 15596 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 15596 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18086840 _Citation.Full_citation . _Citation.Title ; Human macrophage inflammatory protein 3alpha: protein and peptide nuclear magnetic resonance solution structures, dimerization, dynamics, and anti-infective properties ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Antimicrob. Agents Chemother.' _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 3 _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 883 _Citation.Page_last 894 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Chan . I. . . 15596 1 2 Howard Hunter . N. . . 15596 1 3 Brian Tack . F. . . 15596 1 4 Hans Vogel . J. . . 15596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15596 _Assembly.ID 1 _Assembly.Name 'Human macrophage inflammatory protein 3alpha' _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 Protein 1 $Chemokine A . yes native no no . . . 15596 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 15596 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 15596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Chemokine _Entity.Sf_category entity _Entity.Sf_framecode Chemokine _Entity.Entry_ID 15596 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Chemokine _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 ; ASNFDCCLGYTDRILHPKFI VGFTRQLANEGCDINAIIFH TKKKLSVCANPKQTWVKYIV RLLSKKVKNM ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8045.645 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P78556 . CCL20_Human . . . . . . . . . . . . . . 15596 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 . ALA . 15596 1 2 . SER . 15596 1 3 . ASN . 15596 1 4 . PHE . 15596 1 5 . ASP . 15596 1 6 . CYS . 15596 1 7 . CYS . 15596 1 8 . LEU . 15596 1 9 . GLY . 15596 1 10 . TYR . 15596 1 11 . THR . 15596 1 12 . ASP . 15596 1 13 . ARG . 15596 1 14 . ILE . 15596 1 15 . LEU . 15596 1 16 . HIS . 15596 1 17 . PRO . 15596 1 18 . LYS . 15596 1 19 . PHE . 15596 1 20 . ILE . 15596 1 21 . VAL . 15596 1 22 . GLY . 15596 1 23 . PHE . 15596 1 24 . THR . 15596 1 25 . ARG . 15596 1 26 . GLN . 15596 1 27 . LEU . 15596 1 28 . ALA . 15596 1 29 . ASN . 15596 1 30 . GLU . 15596 1 31 . GLY . 15596 1 32 . CYS . 15596 1 33 . ASP . 15596 1 34 . ILE . 15596 1 35 . ASN . 15596 1 36 . ALA . 15596 1 37 . ILE . 15596 1 38 . ILE . 15596 1 39 . PHE . 15596 1 40 . HIS . 15596 1 41 . THR . 15596 1 42 . LYS . 15596 1 43 . LYS . 15596 1 44 . LYS . 15596 1 45 . LEU . 15596 1 46 . SER . 15596 1 47 . VAL . 15596 1 48 . CYS . 15596 1 49 . ALA . 15596 1 50 . ASN . 15596 1 51 . PRO . 15596 1 52 . LYS . 15596 1 53 . GLN . 15596 1 54 . THR . 15596 1 55 . TRP . 15596 1 56 . VAL . 15596 1 57 . LYS . 15596 1 58 . TYR . 15596 1 59 . ILE . 15596 1 60 . VAL . 15596 1 61 . ARG . 15596 1 62 . LEU . 15596 1 63 . LEU . 15596 1 64 . SER . 15596 1 65 . LYS . 15596 1 66 . LYS . 15596 1 67 . VAL . 15596 1 68 . LYS . 15596 1 69 . ASN . 15596 1 70 . MET . 15596 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 . ALA 1 1 15596 1 . SER 2 2 15596 1 . ASN 3 3 15596 1 . PHE 4 4 15596 1 . ASP 5 5 15596 1 . CYS 6 6 15596 1 . CYS 7 7 15596 1 . LEU 8 8 15596 1 . GLY 9 9 15596 1 . TYR 10 10 15596 1 . THR 11 11 15596 1 . ASP 12 12 15596 1 . ARG 13 13 15596 1 . ILE 14 14 15596 1 . LEU 15 15 15596 1 . HIS 16 16 15596 1 . PRO 17 17 15596 1 . LYS 18 18 15596 1 . PHE 19 19 15596 1 . ILE 20 20 15596 1 . VAL 21 21 15596 1 . GLY 22 22 15596 1 . PHE 23 23 15596 1 . THR 24 24 15596 1 . ARG 25 25 15596 1 . GLN 26 26 15596 1 . LEU 27 27 15596 1 . ALA 28 28 15596 1 . ASN 29 29 15596 1 . GLU 30 30 15596 1 . GLY 31 31 15596 1 . CYS 32 32 15596 1 . ASP 33 33 15596 1 . ILE 34 34 15596 1 . ASN 35 35 15596 1 . ALA 36 36 15596 1 . ILE 37 37 15596 1 . ILE 38 38 15596 1 . PHE 39 39 15596 1 . HIS 40 40 15596 1 . THR 41 41 15596 1 . LYS 42 42 15596 1 . LYS 43 43 15596 1 . LYS 44 44 15596 1 . LEU 45 45 15596 1 . SER 46 46 15596 1 . VAL 47 47 15596 1 . CYS 48 48 15596 1 . ALA 49 49 15596 1 . ASN 50 50 15596 1 . PRO 51 51 15596 1 . LYS 52 52 15596 1 . GLN 53 53 15596 1 . THR 54 54 15596 1 . TRP 55 55 15596 1 . VAL 56 56 15596 1 . LYS 57 57 15596 1 . TYR 58 58 15596 1 . ILE 59 59 15596 1 . VAL 60 60 15596 1 . ARG 61 61 15596 1 . LEU 62 62 15596 1 . LEU 63 63 15596 1 . SER 64 64 15596 1 . LYS 65 65 15596 1 . LYS 66 66 15596 1 . VAL 67 67 15596 1 . LYS 68 68 15596 1 . ASN 69 69 15596 1 . MET 70 70 15596 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 15596 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Chemokine . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 15596 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 15596 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Chemokine . 'Chemical synthesis' . . . . . . . . . . . . . . . . 15596 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15596 _Sample.ID 1 _Sample.Name . _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 Protein 'natural abundance' . . 1 $Chemokine . . 0.9 . . mM . . . . 15596 1 2 H2O . . . . . . . 90 . . % . . . . 15596 1 3 D2O . . . . . . . 10 . . % . . . . 15596 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15596 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Protein 'natural abundance' . . 1 $Chemokine . . 0.9 . . mM . . . . 15596 2 2 D2O . . . . . . . 100 . . % . . . . 15596 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15596 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 pH 4.2 . pH 15596 1 pressure 1 . atm 15596 1 temperature 298 . K 15596 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15596 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 15596 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 15596 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15596 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15596 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 15596 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15596 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version 5.0.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15596 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 15596 3 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15596 _Software.ID 4 _Software.Type . _Software.Name xwinnmr _Software.Version '3.0, 3.5' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15596 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 15596 4 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 15596 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15596 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15596 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 700 . . . 15596 1 2 spectrometer_2 Bruker Avance . 500 . . . 15596 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 15596 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15596 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15596 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15596 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15596 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15596 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15596 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15596 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15596 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 15596 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 15596 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_set _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set _Assigned_chem_shift_list.Entry_ID 15596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 15596 1 2 '2D 1H-1H TOCSY' . . . 15596 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.057 0.04 . 1 . . . . . 1 ALA HA . 15596 1 2 . 1 1 1 1 ALA HB1 H 1 1.455 0.04 . 1 . . . . . 1 ALA HB . 15596 1 3 . 1 1 1 1 ALA HB2 H 1 1.455 0.04 . 1 . . . . . 1 ALA HB . 15596 1 4 . 1 1 1 1 ALA HB3 H 1 1.455 0.04 . 1 . . . . . 1 ALA HB . 15596 1 5 . 1 1 2 2 SER H H 1 8.623 0.04 . 1 . . . . . 2 SER H . 15596 1 6 . 1 1 2 2 SER HA H 1 4.431 0.04 . 1 . . . . . 2 SER HA . 15596 1 7 . 1 1 2 2 SER HB2 H 1 3.719 0.04 . 2 . . . . . 2 SER HB1 . 15596 1 8 . 1 1 2 2 SER HB3 H 1 3.719 0.04 . 2 . . . . . 2 SER HB2 . 15596 1 9 . 1 1 3 3 ASN H H 1 8.425 0.04 . 1 . . . . . 3 ASN H . 15596 1 10 . 1 1 3 3 ASN HA H 1 4.624 0.04 . 1 . . . . . 3 ASN HA . 15596 1 11 . 1 1 3 3 ASN HB2 H 1 2.696 0.04 . 2 . . . . . 3 ASN HB1 . 15596 1 12 . 1 1 3 3 ASN HB3 H 1 2.776 0.04 . 2 . . . . . 3 ASN HB2 . 15596 1 13 . 1 1 3 3 ASN HD21 H 1 7.672 0.04 . 2 . . . . . 3 ASN HD21 . 15596 1 14 . 1 1 3 3 ASN HD22 H 1 6.828 0.04 . 2 . . . . . 3 ASN HD22 . 15596 1 15 . 1 1 4 4 PHE H H 1 8.109 0.04 . 1 . . . . . 4 PHE H . 15596 1 16 . 1 1 4 4 PHE HA H 1 4.471 0.04 . 1 . . . . . 4 PHE HA . 15596 1 17 . 1 1 4 4 PHE HB2 H 1 2.931 0.04 . 2 . . . . . 4 PHE HB1 . 15596 1 18 . 1 1 4 4 PHE HB3 H 1 3.038 0.04 . 2 . . . . . 4 PHE HB2 . 15596 1 19 . 1 1 4 4 PHE HD1 H 1 7.144 0.04 . 3 . . . . . 4 PHE HD1 . 15596 1 20 . 1 1 4 4 PHE HD2 H 1 7.144 0.04 . 3 . . . . . 4 PHE HD2 . 15596 1 21 . 1 1 4 4 PHE HE1 H 1 7.297 0.04 . 3 . . . . . 4 PHE HE1 . 15596 1 22 . 1 1 4 4 PHE HE2 H 1 7.297 0.04 . 3 . . . . . 4 PHE HE2 . 15596 1 23 . 1 1 4 4 PHE HZ H 1 7.218 0.04 . 1 . . . . . 4 PHE HZ . 15596 1 24 . 1 1 5 5 ASP H H 1 8.283 0.04 . 1 . . . . . 5 ASP H . 15596 1 25 . 1 1 5 5 ASP HA H 1 4.567 0.04 . 1 . . . . . 5 ASP HA . 15596 1 26 . 1 1 5 5 ASP HB2 H 1 2.541 0.04 . 2 . . . . . 5 ASP HB1 . 15596 1 27 . 1 1 5 5 ASP HB3 H 1 2.666 0.04 . 2 . . . . . 5 ASP HB2 . 15596 1 28 . 1 1 6 6 CYS H H 1 7.983 0.04 . 1 . . . . . 6 CYS H . 15596 1 29 . 1 1 6 6 CYS HA H 1 4.374 0.04 . 1 . . . . . 6 CYS HA . 15596 1 30 . 1 1 6 6 CYS HB2 H 1 2.827 0.04 . 2 . . . . . 6 CYS HB1 . 15596 1 31 . 1 1 6 6 CYS HB3 H 1 2.664 0.04 . 2 . . . . . 6 CYS HB2 . 15596 1 32 . 1 1 7 7 CYS H H 1 10.132 0.04 . 1 . . . . . 7 CYS H . 15596 1 33 . 1 1 7 7 CYS HA H 1 4.529 0.04 . 1 . . . . . 7 CYS HA . 15596 1 34 . 1 1 7 7 CYS HB2 H 1 2.816 0.04 . 2 . . . . . 7 CYS HB1 . 15596 1 35 . 1 1 7 7 CYS HB3 H 1 2.669 0.04 . 2 . . . . . 7 CYS HB2 . 15596 1 36 . 1 1 8 8 LEU H H 1 9.120 0.04 . 1 . . . . . 8 LEU H . 15596 1 37 . 1 1 8 8 LEU HA H 1 4.248 0.04 . 1 . . . . . 8 LEU HA . 15596 1 38 . 1 1 8 8 LEU HB2 H 1 1.541 0.04 . 2 . . . . . 8 LEU HB1 . 15596 1 39 . 1 1 8 8 LEU HB3 H 1 1.541 0.04 . 2 . . . . . 8 LEU HB2 . 15596 1 40 . 1 1 8 8 LEU HD11 H 1 0.705 0.04 . 2 . . . . . 8 LEU HD1 . 15596 1 41 . 1 1 8 8 LEU HD12 H 1 0.705 0.04 . 2 . . . . . 8 LEU HD1 . 15596 1 42 . 1 1 8 8 LEU HD13 H 1 0.705 0.04 . 2 . . . . . 8 LEU HD1 . 15596 1 43 . 1 1 8 8 LEU HD21 H 1 0.825 0.04 . 2 . . . . . 8 LEU HD2 . 15596 1 44 . 1 1 8 8 LEU HD22 H 1 0.825 0.04 . 2 . . . . . 8 LEU HD2 . 15596 1 45 . 1 1 8 8 LEU HD23 H 1 0.825 0.04 . 2 . . . . . 8 LEU HD2 . 15596 1 46 . 1 1 8 8 LEU HG H 1 1.488 0.04 . 1 . . . . . 8 LEU HG . 15596 1 47 . 1 1 9 9 GLY H H 1 7.226 0.04 . 1 . . . . . 9 GLY H . 15596 1 48 . 1 1 9 9 GLY HA2 H 1 3.212 0.04 . 2 . . . . . 9 GLY HA1 . 15596 1 49 . 1 1 9 9 GLY HA3 H 1 3.583 0.04 . 2 . . . . . 9 GLY HA2 . 15596 1 50 . 1 1 10 10 TYR H H 1 8.250 0.04 . 1 . . . . . 10 TYR H . 15596 1 51 . 1 1 10 10 TYR HA H 1 4.885 0.04 . 1 . . . . . 10 TYR HA . 15596 1 52 . 1 1 10 10 TYR HB2 H 1 3.320 0.04 . 2 . . . . . 10 TYR HB1 . 15596 1 53 . 1 1 10 10 TYR HB3 H 1 2.763 0.04 . 2 . . . . . 10 TYR HB2 . 15596 1 54 . 1 1 10 10 TYR HD1 H 1 6.830 0.04 . 3 . . . . . 10 TYR HD1 . 15596 1 55 . 1 1 10 10 TYR HD2 H 1 6.830 0.04 . 3 . . . . . 10 TYR HD2 . 15596 1 56 . 1 1 10 10 TYR HE1 H 1 7.103 0.04 . 3 . . . . . 10 TYR HE1 . 15596 1 57 . 1 1 10 10 TYR HE2 H 1 7.103 0.04 . 3 . . . . . 10 TYR HE2 . 15596 1 58 . 1 1 11 11 THR H H 1 8.881 0.04 . 1 . . . . . 11 THR H . 15596 1 59 . 1 1 11 11 THR HA H 1 4.463 0.04 . 1 . . . . . 11 THR HA . 15596 1 60 . 1 1 11 11 THR HB H 1 4.423 0.04 . 1 . . . . . 11 THR HB . 15596 1 61 . 1 1 11 11 THR HG21 H 1 1.488 0.04 . 1 . . . . . 11 THR HG2 . 15596 1 62 . 1 1 11 11 THR HG22 H 1 1.488 0.04 . 1 . . . . . 11 THR HG2 . 15596 1 63 . 1 1 11 11 THR HG23 H 1 1.488 0.04 . 1 . . . . . 11 THR HG2 . 15596 1 64 . 1 1 12 12 ASP H H 1 8.594 0.04 . 1 . . . . . 12 ASP H . 15596 1 65 . 1 1 12 12 ASP HA H 1 4.874 0.04 . 1 . . . . . 12 ASP HA . 15596 1 66 . 1 1 12 12 ASP HB2 H 1 2.792 0.04 . 2 . . . . . 12 ASP HB1 . 15596 1 67 . 1 1 12 12 ASP HB3 H 1 2.862 0.04 . 2 . . . . . 12 ASP HB2 . 15596 1 68 . 1 1 13 13 ARG H H 1 8.049 0.04 . 1 . . . . . 13 ARG H . 15596 1 69 . 1 1 13 13 ARG HA H 1 4.124 0.04 . 1 . . . . . 13 ARG HA . 15596 1 70 . 1 1 13 13 ARG HB2 H 1 1.546 0.04 . 2 . . . . . 13 ARG HB1 . 15596 1 71 . 1 1 13 13 ARG HB3 H 1 1.546 0.04 . 2 . . . . . 13 ARG HB2 . 15596 1 72 . 1 1 13 13 ARG HD2 H 1 3.021 0.04 . 2 . . . . . 13 ARG HD1 . 15596 1 73 . 1 1 13 13 ARG HD3 H 1 3.021 0.04 . 2 . . . . . 13 ARG HD2 . 15596 1 74 . 1 1 13 13 ARG HE H 1 7.026 0.04 . 1 . . . . . 13 ARG HE . 15596 1 75 . 1 1 13 13 ARG HG2 H 1 1.460 0.04 . 2 . . . . . 13 ARG HG1 . 15596 1 76 . 1 1 13 13 ARG HG3 H 1 1.460 0.04 . 2 . . . . . 13 ARG HG2 . 15596 1 77 . 1 1 14 14 ILE H H 1 7.618 0.04 . 1 . . . . . 14 ILE H . 15596 1 78 . 1 1 14 14 ILE HA H 1 2.357 0.04 . 1 . . . . . 14 ILE HA . 15596 1 79 . 1 1 14 14 ILE HB H 1 1.063 0.04 . 1 . . . . . 14 ILE HB . 15596 1 80 . 1 1 14 14 ILE HD11 H 1 0.470 0.04 . 1 . . . . . 14 ILE HD1 . 15596 1 81 . 1 1 14 14 ILE HD12 H 1 0.470 0.04 . 1 . . . . . 14 ILE HD1 . 15596 1 82 . 1 1 14 14 ILE HD13 H 1 0.470 0.04 . 1 . . . . . 14 ILE HD1 . 15596 1 83 . 1 1 14 14 ILE HG12 H 1 0.928 0.04 . 1 . . . . . 14 ILE HG11 . 15596 1 84 . 1 1 14 14 ILE HG13 H 1 0.070 0.04 . 1 . . . . . 14 ILE HG12 . 15596 1 85 . 1 1 14 14 ILE HG21 H 1 0.026 0.04 . 1 . . . . . 14 ILE HG2 . 15596 1 86 . 1 1 14 14 ILE HG22 H 1 0.026 0.04 . 1 . . . . . 14 ILE HG2 . 15596 1 87 . 1 1 14 14 ILE HG23 H 1 0.026 0.04 . 1 . . . . . 14 ILE HG2 . 15596 1 88 . 1 1 15 15 LEU H H 1 5.485 0.04 . 1 . . . . . 15 LEU H . 15596 1 89 . 1 1 15 15 LEU HA H 1 4.214 0.04 . 1 . . . . . 15 LEU HA . 15596 1 90 . 1 1 15 15 LEU HB2 H 1 1.239 0.04 . 2 . . . . . 15 LEU HB1 . 15596 1 91 . 1 1 15 15 LEU HB3 H 1 1.298 0.04 . 2 . . . . . 15 LEU HB2 . 15596 1 92 . 1 1 15 15 LEU HD11 H 1 0.686 0.04 . 2 . . . . . 15 LEU HD1 . 15596 1 93 . 1 1 15 15 LEU HD12 H 1 0.686 0.04 . 2 . . . . . 15 LEU HD1 . 15596 1 94 . 1 1 15 15 LEU HD13 H 1 0.686 0.04 . 2 . . . . . 15 LEU HD1 . 15596 1 95 . 1 1 15 15 LEU HD21 H 1 0.823 0.04 . 2 . . . . . 15 LEU HD2 . 15596 1 96 . 1 1 15 15 LEU HD22 H 1 0.823 0.04 . 2 . . . . . 15 LEU HD2 . 15596 1 97 . 1 1 15 15 LEU HD23 H 1 0.823 0.04 . 2 . . . . . 15 LEU HD2 . 15596 1 98 . 1 1 15 15 LEU HG H 1 1.530 0.04 . 1 . . . . . 15 LEU HG . 15596 1 99 . 1 1 16 16 HIS H H 1 8.193 0.04 . 1 . . . . . 16 HIS H . 15596 1 100 . 1 1 16 16 HIS HA H 1 4.861 0.04 . 1 . . . . . 16 HIS HA . 15596 1 101 . 1 1 16 16 HIS HB2 H 1 2.906 0.04 . 2 . . . . . 16 HIS HB1 . 15596 1 102 . 1 1 16 16 HIS HB3 H 1 3.218 0.04 . 2 . . . . . 16 HIS HB2 . 15596 1 103 . 1 1 16 16 HIS HD2 H 1 7.178 0.04 . 1 . . . . . 16 HIS HD2 . 15596 1 104 . 1 1 16 16 HIS HE1 H 1 8.393 0.04 . 1 . . . . . 16 HIS HE1 . 15596 1 105 . 1 1 17 17 PRO HA H 1 3.937 0.04 . 1 . . . . . 17 PRO HA . 15596 1 106 . 1 1 17 17 PRO HB2 H 1 2.116 0.04 . 2 . . . . . 17 PRO HB1 . 15596 1 107 . 1 1 17 17 PRO HB3 H 1 2.002 0.04 . 2 . . . . . 17 PRO HB2 . 15596 1 108 . 1 1 17 17 PRO HD2 H 1 3.809 0.04 . 2 . . . . . 17 PRO HD1 . 15596 1 109 . 1 1 17 17 PRO HD3 H 1 3.809 0.04 . 2 . . . . . 17 PRO HD2 . 15596 1 110 . 1 1 17 17 PRO HG2 H 1 1.883 0.04 . 2 . . . . . 17 PRO HG1 . 15596 1 111 . 1 1 17 17 PRO HG3 H 1 1.883 0.04 . 2 . . . . . 17 PRO HG2 . 15596 1 112 . 1 1 18 18 LYS H H 1 8.516 0.04 . 1 . . . . . 18 LYS H . 15596 1 113 . 1 1 18 18 LYS HA H 1 4.040 0.04 . 1 . . . . . 18 LYS HA . 15596 1 114 . 1 1 18 18 LYS HB2 H 1 1.475 0.04 . 2 . . . . . 18 LYS HB1 . 15596 1 115 . 1 1 18 18 LYS HB3 H 1 1.630 0.04 . 2 . . . . . 18 LYS HB2 . 15596 1 116 . 1 1 18 18 LYS HD2 H 1 1.387 0.04 . 2 . . . . . 18 LYS HD1 . 15596 1 117 . 1 1 18 18 LYS HD3 H 1 1.387 0.04 . 2 . . . . . 18 LYS HD2 . 15596 1 118 . 1 1 18 18 LYS HE2 H 1 2.682 0.04 . 2 . . . . . 18 LYS HE1 . 15596 1 119 . 1 1 18 18 LYS HE3 H 1 2.682 0.04 . 2 . . . . . 18 LYS HE2 . 15596 1 120 . 1 1 18 18 LYS HG2 H 1 0.937 0.04 . 2 . . . . . 18 LYS HG1 . 15596 1 121 . 1 1 18 18 LYS HG3 H 1 0.791 0.04 . 2 . . . . . 18 LYS HG2 . 15596 1 122 . 1 1 19 19 PHE H H 1 7.732 0.04 . 1 . . . . . 19 PHE H . 15596 1 123 . 1 1 19 19 PHE HA H 1 4.679 0.04 . 1 . . . . . 19 PHE HA . 15596 1 124 . 1 1 19 19 PHE HB2 H 1 3.001 0.04 . 2 . . . . . 19 PHE HB1 . 15596 1 125 . 1 1 19 19 PHE HB3 H 1 3.547 0.04 . 2 . . . . . 19 PHE HB2 . 15596 1 126 . 1 1 19 19 PHE HD1 H 1 7.264 0.04 . 3 . . . . . 19 PHE HD1 . 15596 1 127 . 1 1 19 19 PHE HD2 H 1 7.264 0.04 . 3 . . . . . 19 PHE HD2 . 15596 1 128 . 1 1 19 19 PHE HE1 H 1 7.299 0.04 . 3 . . . . . 19 PHE HE1 . 15596 1 129 . 1 1 19 19 PHE HE2 H 1 7.299 0.04 . 3 . . . . . 19 PHE HE2 . 15596 1 130 . 1 1 19 19 PHE HZ H 1 7.025 0.04 . 1 . . . . . 19 PHE HZ . 15596 1 131 . 1 1 20 20 ILE H H 1 7.682 0.04 . 1 . . . . . 20 ILE H . 15596 1 132 . 1 1 20 20 ILE HA H 1 4.209 0.04 . 1 . . . . . 20 ILE HA . 15596 1 133 . 1 1 20 20 ILE HB H 1 1.867 0.04 . 1 . . . . . 20 ILE HB . 15596 1 134 . 1 1 20 20 ILE HD11 H 1 0.317 0.04 . 1 . . . . . 20 ILE HD1 . 15596 1 135 . 1 1 20 20 ILE HD12 H 1 0.317 0.04 . 1 . . . . . 20 ILE HD1 . 15596 1 136 . 1 1 20 20 ILE HD13 H 1 0.317 0.04 . 1 . . . . . 20 ILE HD1 . 15596 1 137 . 1 1 20 20 ILE HG12 H 1 1.378 0.04 . 1 . . . . . 20 ILE HG11 . 15596 1 138 . 1 1 20 20 ILE HG13 H 1 0.915 0.04 . 1 . . . . . 20 ILE HG12 . 15596 1 139 . 1 1 20 20 ILE HG21 H 1 1.010 0.04 . 1 . . . . . 20 ILE HG2 . 15596 1 140 . 1 1 20 20 ILE HG22 H 1 1.010 0.04 . 1 . . . . . 20 ILE HG2 . 15596 1 141 . 1 1 20 20 ILE HG23 H 1 1.010 0.04 . 1 . . . . . 20 ILE HG2 . 15596 1 142 . 1 1 21 21 VAL H H 1 8.735 0.04 . 1 . . . . . 21 VAL H . 15596 1 143 . 1 1 21 21 VAL HA H 1 4.423 0.04 . 1 . . . . . 21 VAL HA . 15596 1 144 . 1 1 21 21 VAL HB H 1 2.167 0.04 . 1 . . . . . 21 VAL HB . 15596 1 145 . 1 1 21 21 VAL HG11 H 1 0.843 0.04 . 2 . . . . . 21 VAL HG1 . 15596 1 146 . 1 1 21 21 VAL HG12 H 1 0.843 0.04 . 2 . . . . . 21 VAL HG1 . 15596 1 147 . 1 1 21 21 VAL HG13 H 1 0.843 0.04 . 2 . . . . . 21 VAL HG1 . 15596 1 148 . 1 1 21 21 VAL HG21 H 1 0.686 0.04 . 2 . . . . . 21 VAL HG2 . 15596 1 149 . 1 1 21 21 VAL HG22 H 1 0.686 0.04 . 2 . . . . . 21 VAL HG2 . 15596 1 150 . 1 1 21 21 VAL HG23 H 1 0.686 0.04 . 2 . . . . . 21 VAL HG2 . 15596 1 151 . 1 1 22 22 GLY H H 1 7.725 0.04 . 1 . . . . . 22 GLY H . 15596 1 152 . 1 1 22 22 GLY HA2 H 1 4.300 0.04 . 2 . . . . . 22 GLY HA1 . 15596 1 153 . 1 1 22 22 GLY HA3 H 1 4.351 0.04 . 2 . . . . . 22 GLY HA2 . 15596 1 154 . 1 1 23 23 PHE H H 1 8.831 0.04 . 1 . . . . . 23 PHE H . 15596 1 155 . 1 1 23 23 PHE HA H 1 5.874 0.04 . 1 . . . . . 23 PHE HA . 15596 1 156 . 1 1 23 23 PHE HB2 H 1 2.901 0.04 . 2 . . . . . 23 PHE HB1 . 15596 1 157 . 1 1 23 23 PHE HB3 H 1 2.595 0.04 . 2 . . . . . 23 PHE HB2 . 15596 1 158 . 1 1 23 23 PHE HD1 H 1 6.811 0.04 . 3 . . . . . 23 PHE HD1 . 15596 1 159 . 1 1 23 23 PHE HD2 H 1 6.811 0.04 . 3 . . . . . 23 PHE HD2 . 15596 1 160 . 1 1 23 23 PHE HE1 H 1 7.062 0.04 . 3 . . . . . 23 PHE HE1 . 15596 1 161 . 1 1 23 23 PHE HE2 H 1 7.062 0.04 . 3 . . . . . 23 PHE HE2 . 15596 1 162 . 1 1 23 23 PHE HZ H 1 7.213 0.04 . 1 . . . . . 23 PHE HZ . 15596 1 163 . 1 1 24 24 THR H H 1 9.095 0.04 . 1 . . . . . 24 THR H . 15596 1 164 . 1 1 24 24 THR HA H 1 4.314 0.04 . 1 . . . . . 24 THR HA . 15596 1 165 . 1 1 24 24 THR HB H 1 3.979 0.04 . 1 . . . . . 24 THR HB . 15596 1 166 . 1 1 24 24 THR HG21 H 1 1.144 0.04 . 1 . . . . . 24 THR HG2 . 15596 1 167 . 1 1 24 24 THR HG22 H 1 1.144 0.04 . 1 . . . . . 24 THR HG2 . 15596 1 168 . 1 1 24 24 THR HG23 H 1 1.144 0.04 . 1 . . . . . 24 THR HG2 . 15596 1 169 . 1 1 25 25 ARG H H 1 8.962 0.04 . 1 . . . . . 25 ARG H . 15596 1 170 . 1 1 25 25 ARG HA H 1 4.626 0.04 . 1 . . . . . 25 ARG HA . 15596 1 171 . 1 1 25 25 ARG HB2 H 1 1.655 0.04 . 2 . . . . . 25 ARG HB1 . 15596 1 172 . 1 1 25 25 ARG HB3 H 1 1.655 0.04 . 2 . . . . . 25 ARG HB2 . 15596 1 173 . 1 1 25 25 ARG HD2 H 1 3.169 0.04 . 2 . . . . . 25 ARG HD1 . 15596 1 174 . 1 1 25 25 ARG HD3 H 1 3.169 0.04 . 2 . . . . . 25 ARG HD2 . 15596 1 175 . 1 1 25 25 ARG HE H 1 7.397 0.04 . 1 . . . . . 25 ARG HE . 15596 1 176 . 1 1 25 25 ARG HG2 H 1 1.393 0.04 . 2 . . . . . 25 ARG HG1 . 15596 1 177 . 1 1 25 25 ARG HG3 H 1 1.393 0.04 . 2 . . . . . 25 ARG HG2 . 15596 1 178 . 1 1 26 26 GLN H H 1 8.751 0.04 . 1 . . . . . 26 GLN H . 15596 1 179 . 1 1 26 26 GLN HA H 1 4.582 0.04 . 1 . . . . . 26 GLN HA . 15596 1 180 . 1 1 26 26 GLN HB2 H 1 2.007 0.04 . 2 . . . . . 26 GLN HB1 . 15596 1 181 . 1 1 26 26 GLN HB3 H 1 1.848 0.04 . 2 . . . . . 26 GLN HB2 . 15596 1 182 . 1 1 26 26 GLN HE21 H 1 6.811 0.04 . 2 . . . . . 26 GLN HE21 . 15596 1 183 . 1 1 26 26 GLN HE22 H 1 7.066 0.04 . 2 . . . . . 26 GLN HE22 . 15596 1 184 . 1 1 26 26 GLN HG2 H 1 2.210 0.04 . 2 . . . . . 26 GLN HG1 . 15596 1 185 . 1 1 26 26 GLN HG3 H 1 2.172 0.04 . 2 . . . . . 26 GLN HG2 . 15596 1 186 . 1 1 27 27 LEU H H 1 8.750 0.04 . 1 . . . . . 27 LEU H . 15596 1 187 . 1 1 27 27 LEU HA H 1 4.905 0.04 . 1 . . . . . 27 LEU HA . 15596 1 188 . 1 1 27 27 LEU HB2 H 1 1.463 0.04 . 2 . . . . . 27 LEU HB1 . 15596 1 189 . 1 1 27 27 LEU HB3 H 1 1.463 0.04 . 2 . . . . . 27 LEU HB2 . 15596 1 190 . 1 1 27 27 LEU HD11 H 1 0.782 0.04 . 2 . . . . . 27 LEU HD1 . 15596 1 191 . 1 1 27 27 LEU HD12 H 1 0.782 0.04 . 2 . . . . . 27 LEU HD1 . 15596 1 192 . 1 1 27 27 LEU HD13 H 1 0.782 0.04 . 2 . . . . . 27 LEU HD1 . 15596 1 193 . 1 1 27 27 LEU HD21 H 1 0.825 0.04 . 2 . . . . . 27 LEU HD2 . 15596 1 194 . 1 1 27 27 LEU HD22 H 1 0.825 0.04 . 2 . . . . . 27 LEU HD2 . 15596 1 195 . 1 1 27 27 LEU HD23 H 1 0.825 0.04 . 2 . . . . . 27 LEU HD2 . 15596 1 196 . 1 1 27 27 LEU HG H 1 1.488 0.04 . 1 . . . . . 27 LEU HG . 15596 1 197 . 1 1 28 28 ALA H H 1 8.193 0.04 . 1 . . . . . 28 ALA H . 15596 1 198 . 1 1 28 28 ALA HA H 1 3.813 0.04 . 1 . . . . . 28 ALA HA . 15596 1 199 . 1 1 28 28 ALA HB1 H 1 1.053 0.04 . 1 . . . . . 28 ALA HB . 15596 1 200 . 1 1 28 28 ALA HB2 H 1 1.053 0.04 . 1 . . . . . 28 ALA HB . 15596 1 201 . 1 1 28 28 ALA HB3 H 1 1.053 0.04 . 1 . . . . . 28 ALA HB . 15596 1 202 . 1 1 29 29 ASN H H 1 8.301 0.04 . 1 . . . . . 29 ASN H . 15596 1 203 . 1 1 29 29 ASN HA H 1 4.517 0.04 . 1 . . . . . 29 ASN HA . 15596 1 204 . 1 1 29 29 ASN HB2 H 1 2.985 0.04 . 2 . . . . . 29 ASN HB1 . 15596 1 205 . 1 1 29 29 ASN HB3 H 1 2.866 0.04 . 2 . . . . . 29 ASN HB2 . 15596 1 206 . 1 1 29 29 ASN HD21 H 1 6.753 0.04 . 2 . . . . . 29 ASN HD21 . 15596 1 207 . 1 1 29 29 ASN HD22 H 1 7.500 0.04 . 2 . . . . . 29 ASN HD22 . 15596 1 208 . 1 1 30 30 GLU H H 1 7.792 0.04 . 1 . . . . . 30 GLU H . 15596 1 209 . 1 1 30 30 GLU HA H 1 4.457 0.04 . 1 . . . . . 30 GLU HA . 15596 1 210 . 1 1 30 30 GLU HB2 H 1 1.882 0.04 . 2 . . . . . 30 GLU HB1 . 15596 1 211 . 1 1 30 30 GLU HB3 H 1 1.882 0.04 . 2 . . . . . 30 GLU HB2 . 15596 1 212 . 1 1 30 30 GLU HG2 H 1 2.210 0.04 . 2 . . . . . 30 GLU HG1 . 15596 1 213 . 1 1 30 30 GLU HG3 H 1 2.262 0.04 . 2 . . . . . 30 GLU HG2 . 15596 1 214 . 1 1 31 31 GLY H H 1 8.159 0.04 . 1 . . . . . 31 GLY H . 15596 1 215 . 1 1 31 31 GLY HA2 H 1 3.483 0.04 . 2 . . . . . 31 GLY HA1 . 15596 1 216 . 1 1 31 31 GLY HA3 H 1 4.222 0.04 . 2 . . . . . 31 GLY HA2 . 15596 1 217 . 1 1 32 32 CYS H H 1 7.806 0.04 . 1 . . . . . 32 CYS H . 15596 1 218 . 1 1 32 32 CYS HA H 1 4.945 0.04 . 1 . . . . . 32 CYS HA . 15596 1 219 . 1 1 32 32 CYS HB2 H 1 3.357 0.04 . 2 . . . . . 32 CYS HB1 . 15596 1 220 . 1 1 32 32 CYS HB3 H 1 2.530 0.04 . 2 . . . . . 32 CYS HB2 . 15596 1 221 . 1 1 33 33 ASP H H 1 8.327 0.04 . 1 . . . . . 33 ASP H . 15596 1 222 . 1 1 33 33 ASP HA H 1 4.597 0.04 . 1 . . . . . 33 ASP HA . 15596 1 223 . 1 1 33 33 ASP HB2 H 1 2.702 0.04 . 2 . . . . . 33 ASP HB1 . 15596 1 224 . 1 1 33 33 ASP HB3 H 1 2.702 0.04 . 2 . . . . . 33 ASP HB2 . 15596 1 225 . 1 1 34 34 ILE H H 1 7.215 0.04 . 1 . . . . . 34 ILE H . 15596 1 226 . 1 1 34 34 ILE HA H 1 4.648 0.04 . 1 . . . . . 34 ILE HA . 15596 1 227 . 1 1 34 34 ILE HB H 1 1.873 0.04 . 1 . . . . . 34 ILE HB . 15596 1 228 . 1 1 34 34 ILE HD11 H 1 0.132 0.04 . 1 . . . . . 34 ILE HD1 . 15596 1 229 . 1 1 34 34 ILE HD12 H 1 0.132 0.04 . 1 . . . . . 34 ILE HD1 . 15596 1 230 . 1 1 34 34 ILE HD13 H 1 0.132 0.04 . 1 . . . . . 34 ILE HD1 . 15596 1 231 . 1 1 34 34 ILE HG12 H 1 0.788 0.04 . 1 . . . . . 34 ILE HG11 . 15596 1 232 . 1 1 34 34 ILE HG13 H 1 0.840 0.04 . 1 . . . . . 34 ILE HG12 . 15596 1 233 . 1 1 34 34 ILE HG21 H 1 0.651 0.04 . 1 . . . . . 34 ILE HG2 . 15596 1 234 . 1 1 34 34 ILE HG22 H 1 0.651 0.04 . 1 . . . . . 34 ILE HG2 . 15596 1 235 . 1 1 34 34 ILE HG23 H 1 0.651 0.04 . 1 . . . . . 34 ILE HG2 . 15596 1 236 . 1 1 35 35 ASN H H 1 8.825 0.04 . 1 . . . . . 35 ASN H . 15596 1 237 . 1 1 35 35 ASN HA H 1 5.161 0.04 . 1 . . . . . 35 ASN HA . 15596 1 238 . 1 1 35 35 ASN HB2 H 1 2.695 0.04 . 2 . . . . . 35 ASN HB1 . 15596 1 239 . 1 1 35 35 ASN HB3 H 1 2.695 0.04 . 2 . . . . . 35 ASN HB2 . 15596 1 240 . 1 1 35 35 ASN HD21 H 1 7.568 0.04 . 2 . . . . . 35 ASN HD21 . 15596 1 241 . 1 1 35 35 ASN HD22 H 1 7.104 0.04 . 2 . . . . . 35 ASN HD22 . 15596 1 242 . 1 1 36 36 ALA H H 1 9.455 0.04 . 1 . . . . . 36 ALA H . 15596 1 243 . 1 1 36 36 ALA HA H 1 4.610 0.04 . 1 . . . . . 36 ALA HA . 15596 1 244 . 1 1 36 36 ALA HB1 H 1 1.318 0.04 . 1 . . . . . 36 ALA HB . 15596 1 245 . 1 1 36 36 ALA HB2 H 1 1.318 0.04 . 1 . . . . . 36 ALA HB . 15596 1 246 . 1 1 36 36 ALA HB3 H 1 1.318 0.04 . 1 . . . . . 36 ALA HB . 15596 1 247 . 1 1 37 37 ILE H H 1 8.434 0.04 . 1 . . . . . 37 ILE H . 15596 1 248 . 1 1 37 37 ILE HA H 1 4.341 0.04 . 1 . . . . . 37 ILE HA . 15596 1 249 . 1 1 37 37 ILE HB H 1 1.101 0.04 . 1 . . . . . 37 ILE HB . 15596 1 250 . 1 1 37 37 ILE HD11 H 1 0.492 0.04 . 1 . . . . . 37 ILE HD1 . 15596 1 251 . 1 1 37 37 ILE HD12 H 1 0.492 0.04 . 1 . . . . . 37 ILE HD1 . 15596 1 252 . 1 1 37 37 ILE HD13 H 1 0.492 0.04 . 1 . . . . . 37 ILE HD1 . 15596 1 253 . 1 1 37 37 ILE HG12 H 1 1.025 0.04 . 1 . . . . . 37 ILE HG11 . 15596 1 254 . 1 1 37 37 ILE HG13 H 1 0.740 0.04 . 1 . . . . . 37 ILE HG12 . 15596 1 255 . 1 1 37 37 ILE HG21 H 1 -0.419 0.04 . 1 . . . . . 37 ILE HG2 . 15596 1 256 . 1 1 37 37 ILE HG22 H 1 -0.419 0.04 . 1 . . . . . 37 ILE HG2 . 15596 1 257 . 1 1 37 37 ILE HG23 H 1 -0.419 0.04 . 1 . . . . . 37 ILE HG2 . 15596 1 258 . 1 1 38 38 ILE H H 1 8.834 0.04 . 1 . . . . . 38 ILE H . 15596 1 259 . 1 1 38 38 ILE HA H 1 4.647 0.04 . 1 . . . . . 38 ILE HA . 15596 1 260 . 1 1 38 38 ILE HB H 1 1.737 0.04 . 1 . . . . . 38 ILE HB . 15596 1 261 . 1 1 38 38 ILE HD11 H 1 0.829 0.04 . 1 . . . . . 38 ILE HD1 . 15596 1 262 . 1 1 38 38 ILE HD12 H 1 0.829 0.04 . 1 . . . . . 38 ILE HD1 . 15596 1 263 . 1 1 38 38 ILE HD13 H 1 0.829 0.04 . 1 . . . . . 38 ILE HD1 . 15596 1 264 . 1 1 38 38 ILE HG12 H 1 0.998 0.04 . 1 . . . . . 38 ILE HG11 . 15596 1 265 . 1 1 38 38 ILE HG13 H 1 0.998 0.04 . 1 . . . . . 38 ILE HG12 . 15596 1 266 . 1 1 38 38 ILE HG21 H 1 0.487 0.04 . 1 . . . . . 38 ILE HG2 . 15596 1 267 . 1 1 38 38 ILE HG22 H 1 0.487 0.04 . 1 . . . . . 38 ILE HG2 . 15596 1 268 . 1 1 38 38 ILE HG23 H 1 0.487 0.04 . 1 . . . . . 38 ILE HG2 . 15596 1 269 . 1 1 39 39 PHE H H 1 9.130 0.04 . 1 . . . . . 39 PHE H . 15596 1 270 . 1 1 39 39 PHE HA H 1 5.058 0.04 . 1 . . . . . 39 PHE HA . 15596 1 271 . 1 1 39 39 PHE HB2 H 1 2.979 0.04 . 2 . . . . . 39 PHE HB1 . 15596 1 272 . 1 1 39 39 PHE HB3 H 1 2.749 0.04 . 2 . . . . . 39 PHE HB2 . 15596 1 273 . 1 1 39 39 PHE HD1 H 1 7.103 0.04 . 3 . . . . . 39 PHE HD1 . 15596 1 274 . 1 1 39 39 PHE HD2 H 1 7.103 0.04 . 3 . . . . . 39 PHE HD2 . 15596 1 275 . 1 1 39 39 PHE HE1 H 1 6.711 0.04 . 3 . . . . . 39 PHE HE1 . 15596 1 276 . 1 1 39 39 PHE HE2 H 1 6.711 0.04 . 3 . . . . . 39 PHE HE2 . 15596 1 277 . 1 1 39 39 PHE HZ H 1 6.864 0.04 . 1 . . . . . 39 PHE HZ . 15596 1 278 . 1 1 40 40 HIS H H 1 8.687 0.04 . 1 . . . . . 40 HIS H . 15596 1 279 . 1 1 40 40 HIS HA H 1 5.516 0.04 . 1 . . . . . 40 HIS HA . 15596 1 280 . 1 1 40 40 HIS HB2 H 1 2.833 0.04 . 2 . . . . . 40 HIS HB1 . 15596 1 281 . 1 1 40 40 HIS HB3 H 1 3.287 0.04 . 2 . . . . . 40 HIS HB2 . 15596 1 282 . 1 1 40 40 HIS HD2 H 1 6.862 0.04 . 1 . . . . . 40 HIS HD2 . 15596 1 283 . 1 1 40 40 HIS HE1 H 1 8.491 0.04 . 1 . . . . . 40 HIS HE1 . 15596 1 284 . 1 1 41 41 THR H H 1 8.918 0.04 . 1 . . . . . 41 THR H . 15596 1 285 . 1 1 41 41 THR HA H 1 5.374 0.04 . 1 . . . . . 41 THR HA . 15596 1 286 . 1 1 41 41 THR HB H 1 4.609 0.04 . 1 . . . . . 41 THR HB . 15596 1 287 . 1 1 41 41 THR HG21 H 1 1.126 0.04 . 1 . . . . . 41 THR HG2 . 15596 1 288 . 1 1 41 41 THR HG22 H 1 1.126 0.04 . 1 . . . . . 41 THR HG2 . 15596 1 289 . 1 1 41 41 THR HG23 H 1 1.126 0.04 . 1 . . . . . 41 THR HG2 . 15596 1 290 . 1 1 42 42 LYS H H 1 8.685 0.04 . 1 . . . . . 42 LYS H . 15596 1 291 . 1 1 42 42 LYS HA H 1 4.045 0.04 . 1 . . . . . 42 LYS HA . 15596 1 292 . 1 1 42 42 LYS HB2 H 1 1.941 0.04 . 2 . . . . . 42 LYS HB1 . 15596 1 293 . 1 1 42 42 LYS HB3 H 1 1.826 0.04 . 2 . . . . . 42 LYS HB2 . 15596 1 294 . 1 1 42 42 LYS HD2 H 1 1.688 0.04 . 2 . . . . . 42 LYS HD1 . 15596 1 295 . 1 1 42 42 LYS HD3 H 1 1.688 0.04 . 2 . . . . . 42 LYS HD2 . 15596 1 296 . 1 1 42 42 LYS HE2 H 1 2.837 0.04 . 2 . . . . . 42 LYS HE1 . 15596 1 297 . 1 1 42 42 LYS HE3 H 1 2.837 0.04 . 2 . . . . . 42 LYS HE2 . 15596 1 298 . 1 1 42 42 LYS HG2 H 1 1.439 0.04 . 2 . . . . . 42 LYS HG1 . 15596 1 299 . 1 1 42 42 LYS HG3 H 1 1.439 0.04 . 2 . . . . . 42 LYS HG2 . 15596 1 300 . 1 1 42 42 LYS HZ1 H 1 7.262 0.04 . 1 . . . . . 42 LYS HZ . 15596 1 301 . 1 1 42 42 LYS HZ2 H 1 7.262 0.04 . 1 . . . . . 42 LYS HZ . 15596 1 302 . 1 1 42 42 LYS HZ3 H 1 7.262 0.04 . 1 . . . . . 42 LYS HZ . 15596 1 303 . 1 1 43 43 LYS H H 1 7.661 0.04 . 1 . . . . . 43 LYS H . 15596 1 304 . 1 1 43 43 LYS HA H 1 4.331 0.04 . 1 . . . . . 43 LYS HA . 15596 1 305 . 1 1 43 43 LYS HB2 H 1 1.977 0.04 . 2 . . . . . 43 LYS HB1 . 15596 1 306 . 1 1 43 43 LYS HB3 H 1 1.581 0.04 . 2 . . . . . 43 LYS HB2 . 15596 1 307 . 1 1 43 43 LYS HD2 H 1 1.459 0.04 . 2 . . . . . 43 LYS HD1 . 15596 1 308 . 1 1 43 43 LYS HD3 H 1 1.459 0.04 . 2 . . . . . 43 LYS HD2 . 15596 1 309 . 1 1 43 43 LYS HE2 H 1 2.868 0.04 . 2 . . . . . 43 LYS HE1 . 15596 1 310 . 1 1 43 43 LYS HE3 H 1 2.868 0.04 . 2 . . . . . 43 LYS HE2 . 15596 1 311 . 1 1 43 43 LYS HG2 H 1 1.354 0.04 . 2 . . . . . 43 LYS HG1 . 15596 1 312 . 1 1 43 43 LYS HG3 H 1 1.354 0.04 . 2 . . . . . 43 LYS HG2 . 15596 1 313 . 1 1 44 44 LYS H H 1 7.934 0.04 . 1 . . . . . 44 LYS H . 15596 1 314 . 1 1 44 44 LYS HA H 1 3.919 0.04 . 1 . . . . . 44 LYS HA . 15596 1 315 . 1 1 44 44 LYS HB2 H 1 1.936 0.04 . 2 . . . . . 44 LYS HB1 . 15596 1 316 . 1 1 44 44 LYS HB3 H 1 2.060 0.04 . 2 . . . . . 44 LYS HB2 . 15596 1 317 . 1 1 44 44 LYS HD2 H 1 1.614 0.04 . 2 . . . . . 44 LYS HD1 . 15596 1 318 . 1 1 44 44 LYS HD3 H 1 1.614 0.04 . 2 . . . . . 44 LYS HD2 . 15596 1 319 . 1 1 44 44 LYS HE2 H 1 2.923 0.04 . 2 . . . . . 44 LYS HE1 . 15596 1 320 . 1 1 44 44 LYS HE3 H 1 2.923 0.04 . 2 . . . . . 44 LYS HE2 . 15596 1 321 . 1 1 44 44 LYS HG2 H 1 1.269 0.04 . 2 . . . . . 44 LYS HG1 . 15596 1 322 . 1 1 44 44 LYS HG3 H 1 1.269 0.04 . 2 . . . . . 44 LYS HG2 . 15596 1 323 . 1 1 45 45 LEU H H 1 7.126 0.04 . 1 . . . . . 45 LEU H . 15596 1 324 . 1 1 45 45 LEU HA H 1 4.602 0.04 . 1 . . . . . 45 LEU HA . 15596 1 325 . 1 1 45 45 LEU HB2 H 1 1.534 0.04 . 2 . . . . . 45 LEU HB1 . 15596 1 326 . 1 1 45 45 LEU HB3 H 1 1.534 0.04 . 2 . . . . . 45 LEU HB2 . 15596 1 327 . 1 1 45 45 LEU HD11 H 1 0.809 0.04 . 2 . . . . . 45 LEU HD1 . 15596 1 328 . 1 1 45 45 LEU HD12 H 1 0.809 0.04 . 2 . . . . . 45 LEU HD1 . 15596 1 329 . 1 1 45 45 LEU HD13 H 1 0.809 0.04 . 2 . . . . . 45 LEU HD1 . 15596 1 330 . 1 1 45 45 LEU HD21 H 1 0.850 0.04 . 2 . . . . . 45 LEU HD2 . 15596 1 331 . 1 1 45 45 LEU HD22 H 1 0.850 0.04 . 2 . . . . . 45 LEU HD2 . 15596 1 332 . 1 1 45 45 LEU HD23 H 1 0.850 0.04 . 2 . . . . . 45 LEU HD2 . 15596 1 333 . 1 1 45 45 LEU HG H 1 1.433 0.04 . 1 . . . . . 45 LEU HG . 15596 1 334 . 1 1 46 46 SER H H 1 8.567 0.04 . 1 . . . . . 46 SER H . 15596 1 335 . 1 1 46 46 SER HA H 1 5.429 0.04 . 1 . . . . . 46 SER HA . 15596 1 336 . 1 1 46 46 SER HB2 H 1 3.660 0.04 . 2 . . . . . 46 SER HB1 . 15596 1 337 . 1 1 46 46 SER HB3 H 1 3.534 0.04 . 2 . . . . . 46 SER HB2 . 15596 1 338 . 1 1 47 47 VAL H H 1 8.970 0.04 . 1 . . . . . 47 VAL H . 15596 1 339 . 1 1 47 47 VAL HA H 1 4.314 0.04 . 1 . . . . . 47 VAL HA . 15596 1 340 . 1 1 47 47 VAL HB H 1 1.996 0.04 . 1 . . . . . 47 VAL HB . 15596 1 341 . 1 1 47 47 VAL HG11 H 1 1.131 0.04 . 2 . . . . . 47 VAL HG1 . 15596 1 342 . 1 1 47 47 VAL HG12 H 1 1.131 0.04 . 2 . . . . . 47 VAL HG1 . 15596 1 343 . 1 1 47 47 VAL HG13 H 1 1.131 0.04 . 2 . . . . . 47 VAL HG1 . 15596 1 344 . 1 1 47 47 VAL HG21 H 1 0.915 0.04 . 2 . . . . . 47 VAL HG2 . 15596 1 345 . 1 1 47 47 VAL HG22 H 1 0.915 0.04 . 2 . . . . . 47 VAL HG2 . 15596 1 346 . 1 1 47 47 VAL HG23 H 1 0.915 0.04 . 2 . . . . . 47 VAL HG2 . 15596 1 347 . 1 1 48 48 CYS H H 1 9.044 0.04 . 1 . . . . . 48 CYS H . 15596 1 348 . 1 1 48 48 CYS HA H 1 4.792 0.04 . 1 . . . . . 48 CYS HA . 15596 1 349 . 1 1 48 48 CYS HB2 H 1 3.475 0.04 . 2 . . . . . 48 CYS HB1 . 15596 1 350 . 1 1 48 48 CYS HB3 H 1 3.069 0.04 . 2 . . . . . 48 CYS HB2 . 15596 1 351 . 1 1 49 49 ALA H H 1 9.893 0.04 . 1 . . . . . 49 ALA H . 15596 1 352 . 1 1 49 49 ALA HA H 1 5.017 0.04 . 1 . . . . . 49 ALA HA . 15596 1 353 . 1 1 49 49 ALA HB1 H 1 1.200 0.04 . 1 . . . . . 49 ALA HB . 15596 1 354 . 1 1 49 49 ALA HB2 H 1 1.200 0.04 . 1 . . . . . 49 ALA HB . 15596 1 355 . 1 1 49 49 ALA HB3 H 1 1.200 0.04 . 1 . . . . . 49 ALA HB . 15596 1 356 . 1 1 50 50 ASN H H 1 8.425 0.04 . 1 . . . . . 50 ASN H . 15596 1 357 . 1 1 50 50 ASN HA H 1 4.626 0.04 . 1 . . . . . 50 ASN HA . 15596 1 358 . 1 1 50 50 ASN HB2 H 1 2.691 0.04 . 2 . . . . . 50 ASN HB1 . 15596 1 359 . 1 1 50 50 ASN HB3 H 1 2.691 0.04 . 2 . . . . . 50 ASN HB2 . 15596 1 360 . 1 1 50 50 ASN HD21 H 1 6.828 0.04 . 2 . . . . . 50 ASN HD21 . 15596 1 361 . 1 1 50 50 ASN HD22 H 1 7.672 0.04 . 2 . . . . . 50 ASN HD22 . 15596 1 362 . 1 1 51 51 PRO HA H 1 3.798 0.04 . 1 . . . . . 51 PRO HA . 15596 1 363 . 1 1 51 51 PRO HB2 H 1 2.040 0.04 . 2 . . . . . 51 PRO HB1 . 15596 1 364 . 1 1 51 51 PRO HB3 H 1 1.744 0.04 . 2 . . . . . 51 PRO HB2 . 15596 1 365 . 1 1 51 51 PRO HD2 H 1 3.995 0.04 . 2 . . . . . 51 PRO HD1 . 15596 1 366 . 1 1 51 51 PRO HD3 H 1 3.465 0.04 . 2 . . . . . 51 PRO HD2 . 15596 1 367 . 1 1 51 51 PRO HG2 H 1 1.676 0.04 . 2 . . . . . 51 PRO HG1 . 15596 1 368 . 1 1 51 51 PRO HG3 H 1 1.541 0.04 . 2 . . . . . 51 PRO HG2 . 15596 1 369 . 1 1 52 52 LYS H H 1 7.451 0.04 . 1 . . . . . 52 LYS H . 15596 1 370 . 1 1 52 52 LYS HA H 1 3.918 0.04 . 1 . . . . . 52 LYS HA . 15596 1 371 . 1 1 52 52 LYS HB2 H 1 1.443 0.04 . 2 . . . . . 52 LYS HB1 . 15596 1 372 . 1 1 52 52 LYS HB3 H 1 1.443 0.04 . 2 . . . . . 52 LYS HB2 . 15596 1 373 . 1 1 52 52 LYS HD2 H 1 1.749 0.04 . 2 . . . . . 52 LYS HD1 . 15596 1 374 . 1 1 52 52 LYS HD3 H 1 1.573 0.04 . 2 . . . . . 52 LYS HD2 . 15596 1 375 . 1 1 52 52 LYS HE2 H 1 2.915 0.04 . 2 . . . . . 52 LYS HE1 . 15596 1 376 . 1 1 52 52 LYS HE3 H 1 2.915 0.04 . 2 . . . . . 52 LYS HE2 . 15596 1 377 . 1 1 52 52 LYS HG2 H 1 1.318 0.04 . 2 . . . . . 52 LYS HG1 . 15596 1 378 . 1 1 52 52 LYS HG3 H 1 1.207 0.04 . 2 . . . . . 52 LYS HG2 . 15596 1 379 . 1 1 53 53 GLN H H 1 7.117 0.04 . 1 . . . . . 53 GLN H . 15596 1 380 . 1 1 53 53 GLN HA H 1 4.205 0.04 . 1 . . . . . 53 GLN HA . 15596 1 381 . 1 1 53 53 GLN HB2 H 1 1.787 0.04 . 2 . . . . . 53 GLN HB1 . 15596 1 382 . 1 1 53 53 GLN HB3 H 1 1.842 0.04 . 2 . . . . . 53 GLN HB2 . 15596 1 383 . 1 1 53 53 GLN HE21 H 1 7.672 0.04 . 2 . . . . . 53 GLN HE21 . 15596 1 384 . 1 1 53 53 GLN HE22 H 1 6.999 0.04 . 2 . . . . . 53 GLN HE22 . 15596 1 385 . 1 1 53 53 GLN HG2 H 1 2.411 0.04 . 2 . . . . . 53 GLN HG1 . 15596 1 386 . 1 1 53 53 GLN HG3 H 1 2.163 0.04 . 2 . . . . . 53 GLN HG2 . 15596 1 387 . 1 1 54 54 THR H H 1 8.890 0.04 . 1 . . . . . 54 THR H . 15596 1 388 . 1 1 54 54 THR HA H 1 3.587 0.04 . 1 . . . . . 54 THR HA . 15596 1 389 . 1 1 54 54 THR HB H 1 4.250 0.04 . 1 . . . . . 54 THR HB . 15596 1 390 . 1 1 54 54 THR HG21 H 1 1.195 0.04 . 1 . . . . . 54 THR HG2 . 15596 1 391 . 1 1 54 54 THR HG22 H 1 1.195 0.04 . 1 . . . . . 54 THR HG2 . 15596 1 392 . 1 1 54 54 THR HG23 H 1 1.195 0.04 . 1 . . . . . 54 THR HG2 . 15596 1 393 . 1 1 55 55 TRP H H 1 8.403 0.04 . 1 . . . . . 55 TRP H . 15596 1 394 . 1 1 55 55 TRP HA H 1 4.424 0.04 . 1 . . . . . 55 TRP HA . 15596 1 395 . 1 1 55 55 TRP HB2 H 1 3.521 0.04 . 2 . . . . . 55 TRP HB1 . 15596 1 396 . 1 1 55 55 TRP HB3 H 1 3.115 0.04 . 2 . . . . . 55 TRP HB2 . 15596 1 397 . 1 1 55 55 TRP HD1 H 1 7.532 0.04 . 1 . . . . . 55 TRP HD1 . 15596 1 398 . 1 1 55 55 TRP HE1 H 1 9.858 0.04 . 1 . . . . . 55 TRP HE1 . 15596 1 399 . 1 1 55 55 TRP HE3 H 1 7.316 0.04 . 1 . . . . . 55 TRP HE3 . 15596 1 400 . 1 1 55 55 TRP HH2 H 1 6.841 0.04 . 1 . . . . . 55 TRP HH2 . 15596 1 401 . 1 1 55 55 TRP HZ2 H 1 7.489 0.04 . 1 . . . . . 55 TRP HZ2 . 15596 1 402 . 1 1 55 55 TRP HZ3 H 1 6.481 0.04 . 1 . . . . . 55 TRP HZ3 . 15596 1 403 . 1 1 56 56 VAL H H 1 5.743 0.04 . 1 . . . . . 56 VAL H . 15596 1 404 . 1 1 56 56 VAL HA H 1 2.847 0.04 . 1 . . . . . 56 VAL HA . 15596 1 405 . 1 1 56 56 VAL HB H 1 1.730 0.04 . 1 . . . . . 56 VAL HB . 15596 1 406 . 1 1 56 56 VAL HG11 H 1 -0.598 0.04 . 2 . . . . . 56 VAL HG1 . 15596 1 407 . 1 1 56 56 VAL HG12 H 1 -0.598 0.04 . 2 . . . . . 56 VAL HG1 . 15596 1 408 . 1 1 56 56 VAL HG13 H 1 -0.598 0.04 . 2 . . . . . 56 VAL HG1 . 15596 1 409 . 1 1 56 56 VAL HG21 H 1 0.275 0.04 . 2 . . . . . 56 VAL HG2 . 15596 1 410 . 1 1 56 56 VAL HG22 H 1 0.275 0.04 . 2 . . . . . 56 VAL HG2 . 15596 1 411 . 1 1 56 56 VAL HG23 H 1 0.275 0.04 . 2 . . . . . 56 VAL HG2 . 15596 1 412 . 1 1 57 57 LYS H H 1 7.477 0.04 . 1 . . . . . 57 LYS H . 15596 1 413 . 1 1 57 57 LYS HA H 1 3.551 0.04 . 1 . . . . . 57 LYS HA . 15596 1 414 . 1 1 57 57 LYS HB2 H 1 1.680 0.04 . 2 . . . . . 57 LYS HB1 . 15596 1 415 . 1 1 57 57 LYS HB3 H 1 1.680 0.04 . 2 . . . . . 57 LYS HB2 . 15596 1 416 . 1 1 57 57 LYS HD2 H 1 1.486 0.04 . 2 . . . . . 57 LYS HD1 . 15596 1 417 . 1 1 57 57 LYS HD3 H 1 1.486 0.04 . 2 . . . . . 57 LYS HD2 . 15596 1 418 . 1 1 57 57 LYS HE2 H 1 2.757 0.04 . 2 . . . . . 57 LYS HE1 . 15596 1 419 . 1 1 57 57 LYS HE3 H 1 2.757 0.04 . 2 . . . . . 57 LYS HE2 . 15596 1 420 . 1 1 57 57 LYS HG2 H 1 1.415 0.04 . 2 . . . . . 57 LYS HG1 . 15596 1 421 . 1 1 57 57 LYS HG3 H 1 1.196 0.04 . 2 . . . . . 57 LYS HG2 . 15596 1 422 . 1 1 58 58 TYR H H 1 8.044 0.04 . 1 . . . . . 58 TYR H . 15596 1 423 . 1 1 58 58 TYR HA H 1 4.106 0.04 . 1 . . . . . 58 TYR HA . 15596 1 424 . 1 1 58 58 TYR HB2 H 1 3.128 0.04 . 2 . . . . . 58 TYR HB1 . 15596 1 425 . 1 1 58 58 TYR HB3 H 1 3.128 0.04 . 2 . . . . . 58 TYR HB2 . 15596 1 426 . 1 1 58 58 TYR HD1 H 1 7.063 0.04 . 3 . . . . . 58 TYR HD1 . 15596 1 427 . 1 1 58 58 TYR HD2 H 1 7.063 0.04 . 3 . . . . . 58 TYR HD2 . 15596 1 428 . 1 1 58 58 TYR HE1 H 1 6.709 0.04 . 3 . . . . . 58 TYR HE1 . 15596 1 429 . 1 1 58 58 TYR HE2 H 1 6.709 0.04 . 3 . . . . . 58 TYR HE2 . 15596 1 430 . 1 1 59 59 ILE H H 1 7.469 0.04 . 1 . . . . . 59 ILE H . 15596 1 431 . 1 1 59 59 ILE HA H 1 3.403 0.04 . 1 . . . . . 59 ILE HA . 15596 1 432 . 1 1 59 59 ILE HB H 1 1.803 0.04 . 1 . . . . . 59 ILE HB . 15596 1 433 . 1 1 59 59 ILE HD11 H 1 0.668 0.04 . 1 . . . . . 59 ILE HD1 . 15596 1 434 . 1 1 59 59 ILE HD12 H 1 0.668 0.04 . 1 . . . . . 59 ILE HD1 . 15596 1 435 . 1 1 59 59 ILE HD13 H 1 0.668 0.04 . 1 . . . . . 59 ILE HD1 . 15596 1 436 . 1 1 59 59 ILE HG12 H 1 0.871 0.04 . 1 . . . . . 59 ILE HG11 . 15596 1 437 . 1 1 59 59 ILE HG13 H 1 2.178 0.04 . 1 . . . . . 59 ILE HG12 . 15596 1 438 . 1 1 59 59 ILE HG21 H 1 0.596 0.04 . 1 . . . . . 59 ILE HG2 . 15596 1 439 . 1 1 59 59 ILE HG22 H 1 0.596 0.04 . 1 . . . . . 59 ILE HG2 . 15596 1 440 . 1 1 59 59 ILE HG23 H 1 0.596 0.04 . 1 . . . . . 59 ILE HG2 . 15596 1 441 . 1 1 60 60 VAL H H 1 8.230 0.04 . 1 . . . . . 60 VAL H . 15596 1 442 . 1 1 60 60 VAL HA H 1 2.886 0.04 . 1 . . . . . 60 VAL HA . 15596 1 443 . 1 1 60 60 VAL HB H 1 1.703 0.04 . 1 . . . . . 60 VAL HB . 15596 1 444 . 1 1 60 60 VAL HG11 H 1 0.242 0.04 . 2 . . . . . 60 VAL HG1 . 15596 1 445 . 1 1 60 60 VAL HG12 H 1 0.242 0.04 . 2 . . . . . 60 VAL HG1 . 15596 1 446 . 1 1 60 60 VAL HG13 H 1 0.242 0.04 . 2 . . . . . 60 VAL HG1 . 15596 1 447 . 1 1 60 60 VAL HG21 H 1 0.305 0.04 . 2 . . . . . 60 VAL HG2 . 15596 1 448 . 1 1 60 60 VAL HG22 H 1 0.305 0.04 . 2 . . . . . 60 VAL HG2 . 15596 1 449 . 1 1 60 60 VAL HG23 H 1 0.305 0.04 . 2 . . . . . 60 VAL HG2 . 15596 1 450 . 1 1 61 61 ARG H H 1 7.825 0.04 . 1 . . . . . 61 ARG H . 15596 1 451 . 1 1 61 61 ARG HA H 1 3.834 0.04 . 1 . . . . . 61 ARG HA . 15596 1 452 . 1 1 61 61 ARG HB2 H 1 1.768 0.04 . 2 . . . . . 61 ARG HB1 . 15596 1 453 . 1 1 61 61 ARG HB3 H 1 1.810 0.04 . 2 . . . . . 61 ARG HB2 . 15596 1 454 . 1 1 61 61 ARG HD2 H 1 3.102 0.04 . 2 . . . . . 61 ARG HD1 . 15596 1 455 . 1 1 61 61 ARG HD3 H 1 3.102 0.04 . 2 . . . . . 61 ARG HD2 . 15596 1 456 . 1 1 61 61 ARG HE H 1 7.176 0.04 . 1 . . . . . 61 ARG HE . 15596 1 457 . 1 1 61 61 ARG HG2 H 1 1.626 0.04 . 2 . . . . . 61 ARG HG1 . 15596 1 458 . 1 1 61 61 ARG HG3 H 1 1.444 0.04 . 2 . . . . . 61 ARG HG2 . 15596 1 459 . 1 1 62 62 LEU H H 1 7.713 0.04 . 1 . . . . . 62 LEU H . 15596 1 460 . 1 1 62 62 LEU HA H 1 3.884 0.04 . 1 . . . . . 62 LEU HA . 15596 1 461 . 1 1 62 62 LEU HB2 H 1 1.548 0.04 . 2 . . . . . 62 LEU HB1 . 15596 1 462 . 1 1 62 62 LEU HB3 H 1 1.548 0.04 . 2 . . . . . 62 LEU HB2 . 15596 1 463 . 1 1 62 62 LEU HD11 H 1 0.687 0.04 . 2 . . . . . 62 LEU HD1 . 15596 1 464 . 1 1 62 62 LEU HD12 H 1 0.687 0.04 . 2 . . . . . 62 LEU HD1 . 15596 1 465 . 1 1 62 62 LEU HD13 H 1 0.687 0.04 . 2 . . . . . 62 LEU HD1 . 15596 1 466 . 1 1 62 62 LEU HD21 H 1 0.687 0.04 . 2 . . . . . 62 LEU HD2 . 15596 1 467 . 1 1 62 62 LEU HD22 H 1 0.687 0.04 . 2 . . . . . 62 LEU HD2 . 15596 1 468 . 1 1 62 62 LEU HD23 H 1 0.687 0.04 . 2 . . . . . 62 LEU HD2 . 15596 1 469 . 1 1 62 62 LEU HG H 1 1.422 0.04 . 1 . . . . . 62 LEU HG . 15596 1 470 . 1 1 63 63 LEU H H 1 8.233 0.04 . 1 . . . . . 63 LEU H . 15596 1 471 . 1 1 63 63 LEU HA H 1 4.234 0.04 . 1 . . . . . 63 LEU HA . 15596 1 472 . 1 1 63 63 LEU HB2 H 1 1.901 0.04 . 2 . . . . . 63 LEU HB1 . 15596 1 473 . 1 1 63 63 LEU HB3 H 1 1.702 0.04 . 2 . . . . . 63 LEU HB2 . 15596 1 474 . 1 1 63 63 LEU HD11 H 1 0.804 0.04 . 2 . . . . . 63 LEU HD1 . 15596 1 475 . 1 1 63 63 LEU HD12 H 1 0.804 0.04 . 2 . . . . . 63 LEU HD1 . 15596 1 476 . 1 1 63 63 LEU HD13 H 1 0.804 0.04 . 2 . . . . . 63 LEU HD1 . 15596 1 477 . 1 1 63 63 LEU HD21 H 1 0.867 0.04 . 2 . . . . . 63 LEU HD2 . 15596 1 478 . 1 1 63 63 LEU HD22 H 1 0.867 0.04 . 2 . . . . . 63 LEU HD2 . 15596 1 479 . 1 1 63 63 LEU HD23 H 1 0.867 0.04 . 2 . . . . . 63 LEU HD2 . 15596 1 480 . 1 1 63 63 LEU HG H 1 1.818 0.04 . 1 . . . . . 63 LEU HG . 15596 1 481 . 1 1 64 64 SER H H 1 7.853 0.04 . 1 . . . . . 64 SER H . 15596 1 482 . 1 1 64 64 SER HA H 1 4.520 0.04 . 1 . . . . . 64 SER HA . 15596 1 483 . 1 1 64 64 SER HB2 H 1 3.982 0.04 . 2 . . . . . 64 SER HB1 . 15596 1 484 . 1 1 64 64 SER HB3 H 1 3.982 0.04 . 2 . . . . . 64 SER HB2 . 15596 1 485 . 1 1 65 65 LYS H H 1 7.637 0.04 . 1 . . . . . 65 LYS H . 15596 1 486 . 1 1 65 65 LYS HA H 1 4.215 0.04 . 1 . . . . . 65 LYS HA . 15596 1 487 . 1 1 65 65 LYS HB2 H 1 1.806 0.04 . 2 . . . . . 65 LYS HB1 . 15596 1 488 . 1 1 65 65 LYS HB3 H 1 1.626 0.04 . 2 . . . . . 65 LYS HB2 . 15596 1 489 . 1 1 65 65 LYS HD2 H 1 1.472 0.04 . 2 . . . . . 65 LYS HD1 . 15596 1 490 . 1 1 65 65 LYS HD3 H 1 1.472 0.04 . 2 . . . . . 65 LYS HD2 . 15596 1 491 . 1 1 65 65 LYS HE2 H 1 2.928 0.04 . 2 . . . . . 65 LYS HE1 . 15596 1 492 . 1 1 65 65 LYS HE3 H 1 2.928 0.04 . 2 . . . . . 65 LYS HE2 . 15596 1 493 . 1 1 65 65 LYS HG2 H 1 1.395 0.04 . 2 . . . . . 65 LYS HG1 . 15596 1 494 . 1 1 65 65 LYS HG3 H 1 1.395 0.04 . 2 . . . . . 65 LYS HG2 . 15596 1 495 . 1 1 66 66 LYS H H 1 8.086 0.04 . 1 . . . . . 66 LYS H . 15596 1 496 . 1 1 66 66 LYS HA H 1 4.281 0.04 . 1 . . . . . 66 LYS HA . 15596 1 497 . 1 1 66 66 LYS HB2 H 1 1.739 0.04 . 2 . . . . . 66 LYS HB1 . 15596 1 498 . 1 1 66 66 LYS HB3 H 1 1.806 0.04 . 2 . . . . . 66 LYS HB2 . 15596 1 499 . 1 1 66 66 LYS HD2 H 1 1.638 0.04 . 2 . . . . . 66 LYS HD1 . 15596 1 500 . 1 1 66 66 LYS HD3 H 1 1.638 0.04 . 2 . . . . . 66 LYS HD2 . 15596 1 501 . 1 1 66 66 LYS HE2 H 1 2.951 0.04 . 2 . . . . . 66 LYS HE1 . 15596 1 502 . 1 1 66 66 LYS HE3 H 1 2.951 0.04 . 2 . . . . . 66 LYS HE2 . 15596 1 503 . 1 1 66 66 LYS HG2 H 1 1.374 0.04 . 2 . . . . . 66 LYS HG1 . 15596 1 504 . 1 1 66 66 LYS HG3 H 1 1.436 0.04 . 2 . . . . . 66 LYS HG2 . 15596 1 505 . 1 1 67 67 VAL H H 1 7.990 0.04 . 1 . . . . . 67 VAL H . 15596 1 506 . 1 1 67 67 VAL HA H 1 4.056 0.04 . 1 . . . . . 67 VAL HA . 15596 1 507 . 1 1 67 67 VAL HB H 1 2.028 0.04 . 1 . . . . . 67 VAL HB . 15596 1 508 . 1 1 67 67 VAL HG11 H 1 0.882 0.04 . 2 . . . . . 67 VAL HG1 . 15596 1 509 . 1 1 67 67 VAL HG12 H 1 0.882 0.04 . 2 . . . . . 67 VAL HG1 . 15596 1 510 . 1 1 67 67 VAL HG13 H 1 0.882 0.04 . 2 . . . . . 67 VAL HG1 . 15596 1 511 . 1 1 67 67 VAL HG21 H 1 0.882 0.04 . 2 . . . . . 67 VAL HG2 . 15596 1 512 . 1 1 67 67 VAL HG22 H 1 0.882 0.04 . 2 . . . . . 67 VAL HG2 . 15596 1 513 . 1 1 67 67 VAL HG23 H 1 0.882 0.04 . 2 . . . . . 67 VAL HG2 . 15596 1 514 . 1 1 68 68 LYS H H 1 8.287 0.04 . 1 . . . . . 68 LYS H . 15596 1 515 . 1 1 68 68 LYS HA H 1 4.246 0.04 . 1 . . . . . 68 LYS HA . 15596 1 516 . 1 1 68 68 LYS HB2 H 1 1.699 0.04 . 2 . . . . . 68 LYS HB1 . 15596 1 517 . 1 1 68 68 LYS HB3 H 1 1.756 0.04 . 2 . . . . . 68 LYS HB2 . 15596 1 518 . 1 1 68 68 LYS HD2 H 1 1.621 0.04 . 2 . . . . . 68 LYS HD1 . 15596 1 519 . 1 1 68 68 LYS HD3 H 1 1.621 0.04 . 2 . . . . . 68 LYS HD2 . 15596 1 520 . 1 1 68 68 LYS HE2 H 1 2.936 0.04 . 2 . . . . . 68 LYS HE1 . 15596 1 521 . 1 1 68 68 LYS HE3 H 1 2.936 0.04 . 2 . . . . . 68 LYS HE2 . 15596 1 522 . 1 1 68 68 LYS HG2 H 1 1.361 0.04 . 2 . . . . . 68 LYS HG1 . 15596 1 523 . 1 1 68 68 LYS HG3 H 1 1.361 0.04 . 2 . . . . . 68 LYS HG2 . 15596 1 524 . 1 1 69 69 ASN H H 1 8.412 0.04 . 1 . . . . . 69 ASN H . 15596 1 525 . 1 1 69 69 ASN HA H 1 4.619 0.04 . 1 . . . . . 69 ASN HA . 15596 1 526 . 1 1 69 69 ASN HB2 H 1 2.683 0.04 . 2 . . . . . 69 ASN HB1 . 15596 1 527 . 1 1 69 69 ASN HB3 H 1 2.763 0.04 . 2 . . . . . 69 ASN HB2 . 15596 1 528 . 1 1 69 69 ASN HD21 H 1 6.830 0.04 . 2 . . . . . 69 ASN HD21 . 15596 1 529 . 1 1 69 69 ASN HD22 H 1 7.104 0.04 . 2 . . . . . 69 ASN HD22 . 15596 1 530 . 1 1 70 70 MET H H 1 7.906 0.04 . 1 . . . . . 70 MET H . 15596 1 531 . 1 1 70 70 MET HA H 1 4.229 0.04 . 1 . . . . . 70 MET HA . 15596 1 532 . 1 1 70 70 MET HB2 H 1 2.029 0.04 . 2 . . . . . 70 MET HB1 . 15596 1 533 . 1 1 70 70 MET HB3 H 1 1.886 0.04 . 2 . . . . . 70 MET HB2 . 15596 1 534 . 1 1 70 70 MET HG2 H 1 2.442 0.04 . 2 . . . . . 70 MET HG1 . 15596 1 535 . 1 1 70 70 MET HG3 H 1 2.442 0.04 . 2 . . . . . 70 MET HG2 . 15596 1 stop_ save_