data_15442 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15442 _Entry.Title ; Multienzyme Docking in Hybrid Megasynthetases ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-24 _Entry.Accession_date 2007-08-24 _Entry.Last_release_date 2007-08-24 _Entry.Original_release_date 2007-08-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 ; Solution structure of the N-terminal docking domain of the TubC subunit of the hybrid non-ribosomal peptide synthetase/polyketide synthase that makes tubulysin ; _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 Carsten Richter . D. . . 15442 2 Daniel Nietlispach . . . . 15442 3 Richard Broadhurst . W. . . 15442 4 Kira Weissman . J. . . 15442 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' . 15442 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID dimer . 15442 'docking domain' . 15442 'nonribosomal peptide synthetase' . 15442 tubulysin . 15442 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15442 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 308 15442 '15N chemical shifts' 75 15442 '1H chemical shifts' 515 15442 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-06-26 . original BMRB . 15442 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JUG 'BMRB Entry Tracking System' 15442 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15442 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18066054 _Citation.Full_citation . _Citation.Title ; Multienzyme docking in hybrid megasynthetases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 75 _Citation.Page_last 81 _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 Carsten Richter . D. . . 15442 1 2 Daniel Nietlispach . . . . 15442 1 3 Richard Broadhurst . W. . . 15442 1 4 Kira Weissman . J. . . 15442 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15442 _Assembly.ID 1 _Assembly.Name 'TubCdd dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16265 _Assembly.Enzyme_commission_number . _Assembly.Details Homodimer _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 'TubCdd A' 1 $TubCdd A . yes native no no . . . 15442 1 2 'TubCdd B' 1 $TubCdd B . yes native no no . . . 15442 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'dimerisation motif' 15442 1 'interaction interface' 15442 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TubCdd _Entity.Sf_category entity _Entity.Sf_framecode TubCdd _Entity.Entry_ID 15442 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TubCdd _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSSAGALLAHAASLGVR LWVEGERLRFQAPPGVMTPE LQSRLGGARHELIALLRQLQ PSSQGGSLLAPVARNGRL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first four residues represent the remnant of the Precission protease cleavage sequence that separated the polypeptide from its N-terminal glutathoine-S-transferase fusion partner. ; _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment TubCdd _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8132.495 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 15442 1 2 . PRO . 15442 1 3 . LEU . 15442 1 4 . GLY . 15442 1 5 . SER . 15442 1 6 . SER . 15442 1 7 . ALA . 15442 1 8 . GLY . 15442 1 9 . ALA . 15442 1 10 . LEU . 15442 1 11 . LEU . 15442 1 12 . ALA . 15442 1 13 . HIS . 15442 1 14 . ALA . 15442 1 15 . ALA . 15442 1 16 . SER . 15442 1 17 . LEU . 15442 1 18 . GLY . 15442 1 19 . VAL . 15442 1 20 . ARG . 15442 1 21 . LEU . 15442 1 22 . TRP . 15442 1 23 . VAL . 15442 1 24 . GLU . 15442 1 25 . GLY . 15442 1 26 . GLU . 15442 1 27 . ARG . 15442 1 28 . LEU . 15442 1 29 . ARG . 15442 1 30 . PHE . 15442 1 31 . GLN . 15442 1 32 . ALA . 15442 1 33 . PRO . 15442 1 34 . PRO . 15442 1 35 . GLY . 15442 1 36 . VAL . 15442 1 37 . MET . 15442 1 38 . THR . 15442 1 39 . PRO . 15442 1 40 . GLU . 15442 1 41 . LEU . 15442 1 42 . GLN . 15442 1 43 . SER . 15442 1 44 . ARG . 15442 1 45 . LEU . 15442 1 46 . GLY . 15442 1 47 . GLY . 15442 1 48 . ALA . 15442 1 49 . ARG . 15442 1 50 . HIS . 15442 1 51 . GLU . 15442 1 52 . LEU . 15442 1 53 . ILE . 15442 1 54 . ALA . 15442 1 55 . LEU . 15442 1 56 . LEU . 15442 1 57 . ARG . 15442 1 58 . GLN . 15442 1 59 . LEU . 15442 1 60 . GLN . 15442 1 61 . PRO . 15442 1 62 . SER . 15442 1 63 . SER . 15442 1 64 . GLN . 15442 1 65 . GLY . 15442 1 66 . GLY . 15442 1 67 . SER . 15442 1 68 . LEU . 15442 1 69 . LEU . 15442 1 70 . ALA . 15442 1 71 . PRO . 15442 1 72 . VAL . 15442 1 73 . ALA . 15442 1 74 . ARG . 15442 1 75 . ASN . 15442 1 76 . GLY . 15442 1 77 . ARG . 15442 1 78 . LEU . 15442 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 15442 1 . PRO 2 2 15442 1 . LEU 3 3 15442 1 . GLY 4 4 15442 1 . SER 5 5 15442 1 . SER 6 6 15442 1 . ALA 7 7 15442 1 . GLY 8 8 15442 1 . ALA 9 9 15442 1 . LEU 10 10 15442 1 . LEU 11 11 15442 1 . ALA 12 12 15442 1 . HIS 13 13 15442 1 . ALA 14 14 15442 1 . ALA 15 15 15442 1 . SER 16 16 15442 1 . LEU 17 17 15442 1 . GLY 18 18 15442 1 . VAL 19 19 15442 1 . ARG 20 20 15442 1 . LEU 21 21 15442 1 . TRP 22 22 15442 1 . VAL 23 23 15442 1 . GLU 24 24 15442 1 . GLY 25 25 15442 1 . GLU 26 26 15442 1 . ARG 27 27 15442 1 . LEU 28 28 15442 1 . ARG 29 29 15442 1 . PHE 30 30 15442 1 . GLN 31 31 15442 1 . ALA 32 32 15442 1 . PRO 33 33 15442 1 . PRO 34 34 15442 1 . GLY 35 35 15442 1 . VAL 36 36 15442 1 . MET 37 37 15442 1 . THR 38 38 15442 1 . PRO 39 39 15442 1 . GLU 40 40 15442 1 . LEU 41 41 15442 1 . GLN 42 42 15442 1 . SER 43 43 15442 1 . ARG 44 44 15442 1 . LEU 45 45 15442 1 . GLY 46 46 15442 1 . GLY 47 47 15442 1 . ALA 48 48 15442 1 . ARG 49 49 15442 1 . HIS 50 50 15442 1 . GLU 51 51 15442 1 . LEU 52 52 15442 1 . ILE 53 53 15442 1 . ALA 54 54 15442 1 . LEU 55 55 15442 1 . LEU 56 56 15442 1 . ARG 57 57 15442 1 . GLN 58 58 15442 1 . LEU 59 59 15442 1 . GLN 60 60 15442 1 . PRO 61 61 15442 1 . SER 62 62 15442 1 . SER 63 63 15442 1 . GLN 64 64 15442 1 . GLY 65 65 15442 1 . GLY 66 66 15442 1 . SER 67 67 15442 1 . LEU 68 68 15442 1 . LEU 69 69 15442 1 . ALA 70 70 15442 1 . PRO 71 71 15442 1 . VAL 72 72 15442 1 . ALA 73 73 15442 1 . ARG 74 74 15442 1 . ASN 75 75 15442 1 . GLY 76 76 15442 1 . ARG 77 77 15442 1 . LEU 78 78 15442 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 15442 _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 $TubCdd . 38 organism . 'Angiococcus disciformis' 'Angiococcus disciformis' . . Bacteria . Angiococcus disciformis 'An d48' . . . . . . . . . . TubC . 15442 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 15442 _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 $TubCdd . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . pGEX-6P-1 . . . 15442 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15442 _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 TubCdd '[U-100% 13C; U-100% 15N]' . . 1 $TubCdd . . 1 . . mM . . . . 15442 1 2 TSP 'natural abundance' . . . . . . 20 . . uM . . . . 15442 1 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 15442 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15442 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15442 1 6 H2O . . . . . . . 90 . . % . . . . 15442 1 7 D2O . . . . . . . 10 . . % . . . . 15442 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15442 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; This was a mixed labelled sample of unlabelled and labelled protein prepared by mixing, thermal denaturation and refolding by cooling to room temperature ; _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 TubCdd '[U-100% 13C; U-100% 15N]' . . 1 $TubCdd . . 0.5 . . mM . . . . 15442 2 2 TubCdd 'natural abundance' . . 1 $TubCdd . . 0.5 . . mM . . . . 15442 2 3 TSP 'natural abundance' . . . . . . 20 . . uM . . . . 15442 2 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 15442 2 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15442 2 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15442 2 7 TubCdd 'natural abundance' . . . . . . 0.5 . . mM . . . . 15442 2 8 H2O . . . . . . . 90 . . % . . . . 15442 2 9 D2O . . . . . . . 10 . . % . . . . 15442 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 15442 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Conditions for sample 1' 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' 0.15 . M 15442 1 pH 6 . pH 15442 1 pressure 1 . atm 15442 1 temperature 308 . K 15442 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15442 _Software.ID 1 _Software.Type . _Software.Name ARIA _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" . . 15442 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15442 1 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 15442 _Software.ID 2 _Software.Type . _Software.Name AZARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 15442 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15442 2 stop_ save_ save_CCPNmr_ANALYSIS _Software.Sf_category software _Software.Sf_framecode CCPNmr_ANALYSIS _Software.Entry_ID 15442 _Software.ID 3 _Software.Type . _Software.Name ANALYSIS _Software.Version 1.0.15 _Software.DOI . _Software.Details ; The CCPN data model for NMR spectroscopy: development of a software pipeline. Proteins. 2005, 59(4):687-96. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken, Boucher, Stevens, Fogh, Pajon, Llinas, Ulrich, Markley, Ionides and Laue' ; Department of Biochemistry, University of Cambridge, Tennis Court Road, Cambridge CB2 1GA ; http://www.ccpn.ac.uk/ 15442 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15442 3 'data analysis' 15442 3 'peak picking' 15442 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 15442 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15442 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15442 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 15442 1 2 spectrometer_2 Bruker DRX . 800 . . . 15442 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 15442 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15442 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15442 1 3 '3D 13C-separated 12C-selected NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15442 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15442 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15442 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15442 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15442 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15442 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15442 1 10 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15442 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15442 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 15442 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbon' . . . . ppm 0 internal indirect 0.251449530 . . . . . 15442 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 15442 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 internal indirect 0.101329118 . . . . . 15442 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 15442 _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 '3D 1H-13C NOESY' . . . 15442 1 2 '3D 1H-15N NOESY' . . . 15442 1 4 '2D 1H-15N HSQC' . . . 15442 1 5 '2D 1H-13C HSQC' . . . 15442 1 6 '3D CBCA(CO)NH' . . . 15442 1 8 '3D HCCH-TOCSY' . . . 15442 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 GLY HA2 H 1 4.007 0.003 . 1 . . . . . 1 GLY HA2 . 15442 1 2 . 1 1 1 1 GLY HA3 H 1 4.007 0.003 . 1 . . . . . 1 GLY HA3 . 15442 1 3 . 1 1 1 1 GLY CA C 13 43.271 0.025 . 1 . . . . . 1 GLY CA . 15442 1 4 . 1 1 2 2 PRO HA H 1 4.487 0.004 . 1 . . . . . 2 PRO HA . 15442 1 5 . 1 1 2 2 PRO HB2 H 1 1.967 0.002 . 2 . . . . . 2 PRO HB2 . 15442 1 6 . 1 1 2 2 PRO HB3 H 1 2.317 0.004 . 2 . . . . . 2 PRO HB3 . 15442 1 7 . 1 1 2 2 PRO HD2 H 1 3.574 0.007 . 2 . . . . . 2 PRO HD2 . 15442 1 8 . 1 1 2 2 PRO HD3 H 1 3.614 0.003 . 2 . . . . . 2 PRO HD3 . 15442 1 9 . 1 1 2 2 PRO C C 13 177.032 0.000 . 1 . . . . . 2 PRO C . 15442 1 10 . 1 1 2 2 PRO CA C 13 62.966 0.046 . 1 . . . . . 2 PRO CA . 15442 1 11 . 1 1 2 2 PRO CB C 13 32.054 0.019 . 1 . . . . . 2 PRO CB . 15442 1 12 . 1 1 2 2 PRO CD C 13 49.476 0.049 . 1 . . . . . 2 PRO CD . 15442 1 13 . 1 1 3 3 LEU H H 1 8.537 0.004 . 1 . . . . . 3 LEU H . 15442 1 14 . 1 1 3 3 LEU HA H 1 4.345 0.006 . 1 . . . . . 3 LEU HA . 15442 1 15 . 1 1 3 3 LEU HB2 H 1 1.631 0.000 . 2 . . . . . 3 LEU HB2 . 15442 1 16 . 1 1 3 3 LEU HB3 H 1 1.674 0.000 . 2 . . . . . 3 LEU HB3 . 15442 1 17 . 1 1 3 3 LEU C C 13 177.845 0.000 . 1 . . . . . 3 LEU C . 15442 1 18 . 1 1 3 3 LEU CA C 13 55.315 0.024 . 1 . . . . . 3 LEU CA . 15442 1 19 . 1 1 3 3 LEU CB C 13 42.051 0.044 . 1 . . . . . 3 LEU CB . 15442 1 20 . 1 1 3 3 LEU N N 15 122.077 0.046 . 1 . . . . . 3 LEU N . 15442 1 21 . 1 1 4 4 GLY H H 1 8.410 0.004 . 1 . . . . . 4 GLY H . 15442 1 22 . 1 1 4 4 GLY HA2 H 1 4.022 0.011 . 1 . . . . . 4 GLY HA2 . 15442 1 23 . 1 1 4 4 GLY HA3 H 1 4.022 0.011 . 1 . . . . . 4 GLY HA3 . 15442 1 24 . 1 1 4 4 GLY C C 13 173.489 0.000 . 1 . . . . . 4 GLY C . 15442 1 25 . 1 1 4 4 GLY CA C 13 45.274 0.039 . 1 . . . . . 4 GLY CA . 15442 1 26 . 1 1 4 4 GLY N N 15 109.303 0.054 . 1 . . . . . 4 GLY N . 15442 1 27 . 1 1 5 5 SER H H 1 7.905 0.002 . 1 . . . . . 5 SER H . 15442 1 28 . 1 1 5 5 SER CA C 13 59.604 0.000 . 1 . . . . . 5 SER CA . 15442 1 29 . 1 1 5 5 SER CB C 13 64.749 0.000 . 1 . . . . . 5 SER CB . 15442 1 30 . 1 1 5 5 SER N N 15 120.771 0.034 . 1 . . . . . 5 SER N . 15442 1 31 . 1 1 6 6 SER HA H 1 4.491 0.005 . 1 . . . . . 6 SER HA . 15442 1 32 . 1 1 6 6 SER HB2 H 1 4.001 0.003 . 2 . . . . . 6 SER HB2 . 15442 1 33 . 1 1 6 6 SER HB3 H 1 4.114 0.003 . 2 . . . . . 6 SER HB3 . 15442 1 34 . 1 1 6 6 SER C C 13 175.906 0.000 . 1 . . . . . 6 SER C . 15442 1 35 . 1 1 6 6 SER CA C 13 59.099 0.044 . 1 . . . . . 6 SER CA . 15442 1 36 . 1 1 6 6 SER CB C 13 63.569 0.070 . 1 . . . . . 6 SER CB . 15442 1 37 . 1 1 7 7 ALA H H 1 8.724 0.003 . 1 . . . . . 7 ALA H . 15442 1 38 . 1 1 7 7 ALA HA H 1 4.065 0.007 . 1 . . . . . 7 ALA HA . 15442 1 39 . 1 1 7 7 ALA HB1 H 1 1.407 0.007 . 1 . . . . . 7 ALA HB1 . 15442 1 40 . 1 1 7 7 ALA HB2 H 1 1.407 0.007 . 1 . . . . . 7 ALA HB2 . 15442 1 41 . 1 1 7 7 ALA HB3 H 1 1.407 0.007 . 1 . . . . . 7 ALA HB3 . 15442 1 42 . 1 1 7 7 ALA C C 13 178.906 0.000 . 1 . . . . . 7 ALA C . 15442 1 43 . 1 1 7 7 ALA CA C 13 54.960 0.074 . 1 . . . . . 7 ALA CA . 15442 1 44 . 1 1 7 7 ALA CB C 13 18.195 0.074 . 1 . . . . . 7 ALA CB . 15442 1 45 . 1 1 7 7 ALA N N 15 125.266 0.053 . 1 . . . . . 7 ALA N . 15442 1 46 . 1 1 8 8 GLY H H 1 8.461 0.005 . 1 . . . . . 8 GLY H . 15442 1 47 . 1 1 8 8 GLY HA2 H 1 3.558 0.007 . 2 . . . . . 8 GLY HA2 . 15442 1 48 . 1 1 8 8 GLY HA3 H 1 3.800 0.015 . 2 . . . . . 8 GLY HA3 . 15442 1 49 . 1 1 8 8 GLY C C 13 175.729 0.000 . 1 . . . . . 8 GLY C . 15442 1 50 . 1 1 8 8 GLY CA C 13 46.975 0.063 . 1 . . . . . 8 GLY CA . 15442 1 51 . 1 1 8 8 GLY N N 15 123.886 0.035 . 1 . . . . . 8 GLY N . 15442 1 52 . 1 1 9 9 ALA H H 1 7.803 0.005 . 1 . . . . . 9 ALA H . 15442 1 53 . 1 1 9 9 ALA HA H 1 4.217 0.009 . 1 . . . . . 9 ALA HA . 15442 1 54 . 1 1 9 9 ALA HB1 H 1 1.507 0.012 . 1 . . . . . 9 ALA HB1 . 15442 1 55 . 1 1 9 9 ALA HB2 H 1 1.507 0.012 . 1 . . . . . 9 ALA HB2 . 15442 1 56 . 1 1 9 9 ALA HB3 H 1 1.507 0.012 . 1 . . . . . 9 ALA HB3 . 15442 1 57 . 1 1 9 9 ALA C C 13 180.730 0.000 . 1 . . . . . 9 ALA C . 15442 1 58 . 1 1 9 9 ALA CA C 13 54.628 0.033 . 1 . . . . . 9 ALA CA . 15442 1 59 . 1 1 9 9 ALA CB C 13 17.915 0.032 . 1 . . . . . 9 ALA CB . 15442 1 60 . 1 1 9 9 ALA N N 15 123.383 0.002 . 1 . . . . . 9 ALA N . 15442 1 61 . 1 1 10 10 LEU H H 1 7.945 0.007 . 1 . . . . . 10 LEU H . 15442 1 62 . 1 1 10 10 LEU HA H 1 4.184 0.010 . 1 . . . . . 10 LEU HA . 15442 1 63 . 1 1 10 10 LEU HB2 H 1 1.743 0.011 . 1 . . . . . 10 LEU HB2 . 15442 1 64 . 1 1 10 10 LEU HD11 H 1 0.814 0.004 . 2 . . . . . 10 LEU HD11 . 15442 1 65 . 1 1 10 10 LEU HD12 H 1 0.814 0.004 . 2 . . . . . 10 LEU HD12 . 15442 1 66 . 1 1 10 10 LEU HD13 H 1 0.814 0.004 . 2 . . . . . 10 LEU HD13 . 15442 1 67 . 1 1 10 10 LEU HD21 H 1 0.857 0.009 . 2 . . . . . 10 LEU HD21 . 15442 1 68 . 1 1 10 10 LEU HD22 H 1 0.857 0.009 . 2 . . . . . 10 LEU HD22 . 15442 1 69 . 1 1 10 10 LEU HD23 H 1 0.857 0.009 . 2 . . . . . 10 LEU HD23 . 15442 1 70 . 1 1 10 10 LEU HG H 1 1.555 0.005 . 1 . . . . . 10 LEU HG . 15442 1 71 . 1 1 10 10 LEU C C 13 178.268 0.000 . 1 . . . . . 10 LEU C . 15442 1 72 . 1 1 10 10 LEU CA C 13 57.601 0.037 . 1 . . . . . 10 LEU CA . 15442 1 73 . 1 1 10 10 LEU CB C 13 41.402 0.039 . 1 . . . . . 10 LEU CB . 15442 1 74 . 1 1 10 10 LEU CD1 C 13 25.699 0.042 . 2 . . . . . 10 LEU CD1 . 15442 1 75 . 1 1 10 10 LEU CD2 C 13 23.488 0.072 . 2 . . . . . 10 LEU CD2 . 15442 1 76 . 1 1 10 10 LEU CG C 13 26.856 0.010 . 1 . . . . . 10 LEU CG . 15442 1 77 . 1 1 10 10 LEU N N 15 120.981 0.039 . 1 . . . . . 10 LEU N . 15442 1 78 . 1 1 11 11 LEU H H 1 8.340 0.007 . 1 . . . . . 11 LEU H . 15442 1 79 . 1 1 11 11 LEU HA H 1 3.904 0.008 . 1 . . . . . 11 LEU HA . 15442 1 80 . 1 1 11 11 LEU HB2 H 1 1.690 0.007 . 1 . . . . . 11 LEU HB2 . 15442 1 81 . 1 1 11 11 LEU HD11 H 1 0.998 0.011 . 2 . . . . . 11 LEU HD11 . 15442 1 82 . 1 1 11 11 LEU HD12 H 1 0.998 0.011 . 2 . . . . . 11 LEU HD12 . 15442 1 83 . 1 1 11 11 LEU HD13 H 1 0.998 0.011 . 2 . . . . . 11 LEU HD13 . 15442 1 84 . 1 1 11 11 LEU HD21 H 1 0.964 0.004 . 2 . . . . . 11 LEU HD21 . 15442 1 85 . 1 1 11 11 LEU HD22 H 1 0.964 0.004 . 2 . . . . . 11 LEU HD22 . 15442 1 86 . 1 1 11 11 LEU HD23 H 1 0.964 0.004 . 2 . . . . . 11 LEU HD23 . 15442 1 87 . 1 1 11 11 LEU HG H 1 1.714 0.008 . 1 . . . . . 11 LEU HG . 15442 1 88 . 1 1 11 11 LEU C C 13 178.220 0.000 . 1 . . . . . 11 LEU C . 15442 1 89 . 1 1 11 11 LEU CA C 13 58.178 0.055 . 1 . . . . . 11 LEU CA . 15442 1 90 . 1 1 11 11 LEU CB C 13 41.764 0.069 . 1 . . . . . 11 LEU CB . 15442 1 91 . 1 1 11 11 LEU CD1 C 13 25.221 0.071 . 2 . . . . . 11 LEU CD1 . 15442 1 92 . 1 1 11 11 LEU CD2 C 13 24.992 0.040 . 2 . . . . . 11 LEU CD2 . 15442 1 93 . 1 1 11 11 LEU CG C 13 26.614 0.028 . 1 . . . . . 11 LEU CG . 15442 1 94 . 1 1 11 11 LEU N N 15 119.472 0.033 . 1 . . . . . 11 LEU N . 15442 1 95 . 1 1 12 12 ALA H H 1 7.926 0.005 . 1 . . . . . 12 ALA H . 15442 1 96 . 1 1 12 12 ALA HA H 1 4.097 0.011 . 1 . . . . . 12 ALA HA . 15442 1 97 . 1 1 12 12 ALA HB1 H 1 1.538 0.008 . 1 . . . . . 12 ALA HB1 . 15442 1 98 . 1 1 12 12 ALA HB2 H 1 1.538 0.008 . 1 . . . . . 12 ALA HB2 . 15442 1 99 . 1 1 12 12 ALA HB3 H 1 1.538 0.008 . 1 . . . . . 12 ALA HB3 . 15442 1 100 . 1 1 12 12 ALA C C 13 180.221 0.000 . 1 . . . . . 12 ALA C . 15442 1 101 . 1 1 12 12 ALA CA C 13 54.857 0.046 . 1 . . . . . 12 ALA CA . 15442 1 102 . 1 1 12 12 ALA CB C 13 18.142 0.079 . 1 . . . . . 12 ALA CB . 15442 1 103 . 1 1 12 12 ALA N N 15 118.581 0.038 . 1 . . . . . 12 ALA N . 15442 1 104 . 1 1 13 13 HIS H H 1 8.364 0.009 . 1 . . . . . 13 HIS H . 15442 1 105 . 1 1 13 13 HIS HA H 1 4.430 0.006 . 1 . . . . . 13 HIS HA . 15442 1 106 . 1 1 13 13 HIS HB2 H 1 3.274 0.004 . 2 . . . . . 13 HIS HB2 . 15442 1 107 . 1 1 13 13 HIS HB3 H 1 3.305 0.000 . 1 . . . . . 13 HIS HB3 . 15442 1 108 . 1 1 13 13 HIS HD2 H 1 7.836 0.007 . 1 . . . . . 13 HIS HD2 . 15442 1 109 . 1 1 13 13 HIS HE1 H 1 6.589 0.004 . 1 . . . . . 13 HIS HE1 . 15442 1 110 . 1 1 13 13 HIS C C 13 178.060 0.000 . 1 . . . . . 13 HIS C . 15442 1 111 . 1 1 13 13 HIS CA C 13 59.077 0.031 . 1 . . . . . 13 HIS CA . 15442 1 112 . 1 1 13 13 HIS CB C 13 30.477 0.043 . 1 . . . . . 13 HIS CB . 15442 1 113 . 1 1 13 13 HIS CD2 C 13 119.106 0.039 . 1 . . . . . 13 HIS CD2 . 15442 1 114 . 1 1 13 13 HIS CE1 C 13 139.102 0.043 . 1 . . . . . 13 HIS CE1 . 15442 1 115 . 1 1 13 13 HIS N N 15 119.394 0.029 . 1 . . . . . 13 HIS N . 15442 1 116 . 1 1 14 14 ALA H H 1 8.827 0.003 . 1 . . . . . 14 ALA H . 15442 1 117 . 1 1 14 14 ALA HA H 1 3.751 0.009 . 1 . . . . . 14 ALA HA . 15442 1 118 . 1 1 14 14 ALA HB1 H 1 1.415 0.006 . 1 . . . . . 14 ALA HB1 . 15442 1 119 . 1 1 14 14 ALA HB2 H 1 1.415 0.006 . 1 . . . . . 14 ALA HB2 . 15442 1 120 . 1 1 14 14 ALA HB3 H 1 1.415 0.006 . 1 . . . . . 14 ALA HB3 . 15442 1 121 . 1 1 14 14 ALA C C 13 179.442 0.000 . 1 . . . . . 14 ALA C . 15442 1 122 . 1 1 14 14 ALA CA C 13 55.394 0.041 . 1 . . . . . 14 ALA CA . 15442 1 123 . 1 1 14 14 ALA CB C 13 16.709 0.053 . 1 . . . . . 14 ALA CB . 15442 1 124 . 1 1 14 14 ALA N N 15 120.813 0.042 . 1 . . . . . 14 ALA N . 15442 1 125 . 1 1 15 15 ALA H H 1 8.660 0.006 . 1 . . . . . 15 ALA H . 15442 1 126 . 1 1 15 15 ALA HA H 1 4.480 0.008 . 1 . . . . . 15 ALA HA . 15442 1 127 . 1 1 15 15 ALA HB1 H 1 1.545 0.012 . 1 . . . . . 15 ALA HB1 . 15442 1 128 . 1 1 15 15 ALA HB2 H 1 1.545 0.012 . 1 . . . . . 15 ALA HB2 . 15442 1 129 . 1 1 15 15 ALA HB3 H 1 1.545 0.012 . 1 . . . . . 15 ALA HB3 . 15442 1 130 . 1 1 15 15 ALA C C 13 181.893 0.000 . 1 . . . . . 15 ALA C . 15442 1 131 . 1 1 15 15 ALA CA C 13 54.887 0.053 . 1 . . . . . 15 ALA CA . 15442 1 132 . 1 1 15 15 ALA CB C 13 17.967 0.058 . 1 . . . . . 15 ALA CB . 15442 1 133 . 1 1 15 15 ALA N N 15 119.541 0.046 . 1 . . . . . 15 ALA N . 15442 1 134 . 1 1 16 16 SER H H 1 8.168 0.010 . 1 . . . . . 16 SER H . 15442 1 135 . 1 1 16 16 SER HA H 1 4.294 0.004 . 1 . . . . . 16 SER HA . 15442 1 136 . 1 1 16 16 SER HB2 H 1 4.118 0.009 . 1 . . . . . 16 SER HB2 . 15442 1 137 . 1 1 16 16 SER HB3 H 1 4.118 0.009 . 1 . . . . . 16 SER HB3 . 15442 1 138 . 1 1 16 16 SER C C 13 175.317 0.000 . 1 . . . . . 16 SER C . 15442 1 139 . 1 1 16 16 SER CA C 13 61.297 0.035 . 1 . . . . . 16 SER CA . 15442 1 140 . 1 1 16 16 SER CB C 13 62.651 0.040 . 1 . . . . . 16 SER CB . 15442 1 141 . 1 1 16 16 SER N N 15 115.696 0.034 . 1 . . . . . 16 SER N . 15442 1 142 . 1 1 17 17 LEU H H 1 7.326 0.009 . 1 . . . . . 17 LEU H . 15442 1 143 . 1 1 17 17 LEU HA H 1 4.360 0.009 . 1 . . . . . 17 LEU HA . 15442 1 144 . 1 1 17 17 LEU HB2 H 1 1.625 0.011 . 2 . . . . . 17 LEU HB2 . 15442 1 145 . 1 1 17 17 LEU HB3 H 1 1.764 0.009 . 2 . . . . . 17 LEU HB3 . 15442 1 146 . 1 1 17 17 LEU HD11 H 1 0.636 0.006 . 2 . . . . . 17 LEU HD11 . 15442 1 147 . 1 1 17 17 LEU HD12 H 1 0.636 0.006 . 2 . . . . . 17 LEU HD12 . 15442 1 148 . 1 1 17 17 LEU HD13 H 1 0.636 0.006 . 2 . . . . . 17 LEU HD13 . 15442 1 149 . 1 1 17 17 LEU HD21 H 1 0.809 0.004 . 2 . . . . . 17 LEU HD21 . 15442 1 150 . 1 1 17 17 LEU HD22 H 1 0.809 0.004 . 2 . . . . . 17 LEU HD22 . 15442 1 151 . 1 1 17 17 LEU HD23 H 1 0.809 0.004 . 2 . . . . . 17 LEU HD23 . 15442 1 152 . 1 1 17 17 LEU HG H 1 1.546 0.012 . 1 . . . . . 17 LEU HG . 15442 1 153 . 1 1 17 17 LEU C C 13 177.146 0.000 . 1 . . . . . 17 LEU C . 15442 1 154 . 1 1 17 17 LEU CA C 13 54.633 0.051 . 1 . . . . . 17 LEU CA . 15442 1 155 . 1 1 17 17 LEU CB C 13 42.993 0.038 . 1 . . . . . 17 LEU CB . 15442 1 156 . 1 1 17 17 LEU CD1 C 13 21.996 0.060 . 2 . . . . . 17 LEU CD1 . 15442 1 157 . 1 1 17 17 LEU CD2 C 13 25.528 0.053 . 2 . . . . . 17 LEU CD2 . 15442 1 158 . 1 1 17 17 LEU CG C 13 25.851 0.050 . 1 . . . . . 17 LEU CG . 15442 1 159 . 1 1 17 17 LEU N N 15 120.649 0.035 . 1 . . . . . 17 LEU N . 15442 1 160 . 1 1 18 18 GLY H H 1 7.882 0.005 . 1 . . . . . 18 GLY H . 15442 1 161 . 1 1 18 18 GLY HA2 H 1 3.716 0.007 . 2 . . . . . 18 GLY HA2 . 15442 1 162 . 1 1 18 18 GLY HA3 H 1 4.308 0.006 . 2 . . . . . 18 GLY HA3 . 15442 1 163 . 1 1 18 18 GLY C C 13 174.325 0.000 . 1 . . . . . 18 GLY C . 15442 1 164 . 1 1 18 18 GLY CA C 13 44.806 0.038 . 1 . . . . . 18 GLY CA . 15442 1 165 . 1 1 18 18 GLY N N 15 104.666 0.053 . 1 . . . . . 18 GLY N . 15442 1 166 . 1 1 19 19 VAL H H 1 7.848 0.006 . 1 . . . . . 19 VAL H . 15442 1 167 . 1 1 19 19 VAL HA H 1 4.251 0.006 . 1 . . . . . 19 VAL HA . 15442 1 168 . 1 1 19 19 VAL HB H 1 1.905 0.010 . 1 . . . . . 19 VAL HB . 15442 1 169 . 1 1 19 19 VAL HG11 H 1 0.862 0.008 . 2 . . . . . 19 VAL HG11 . 15442 1 170 . 1 1 19 19 VAL HG12 H 1 0.862 0.008 . 2 . . . . . 19 VAL HG12 . 15442 1 171 . 1 1 19 19 VAL HG13 H 1 0.862 0.008 . 2 . . . . . 19 VAL HG13 . 15442 1 172 . 1 1 19 19 VAL HG21 H 1 0.876 0.009 . 2 . . . . . 19 VAL HG21 . 15442 1 173 . 1 1 19 19 VAL HG22 H 1 0.876 0.009 . 2 . . . . . 19 VAL HG22 . 15442 1 174 . 1 1 19 19 VAL HG23 H 1 0.876 0.009 . 2 . . . . . 19 VAL HG23 . 15442 1 175 . 1 1 19 19 VAL C C 13 174.822 0.000 . 1 . . . . . 19 VAL C . 15442 1 176 . 1 1 19 19 VAL CA C 13 62.642 0.047 . 1 . . . . . 19 VAL CA . 15442 1 177 . 1 1 19 19 VAL CB C 13 31.623 0.047 . 1 . . . . . 19 VAL CB . 15442 1 178 . 1 1 19 19 VAL CG1 C 13 22.408 0.000 . 1 . . . . . 19 VAL CG1 . 15442 1 179 . 1 1 19 19 VAL N N 15 120.510 0.035 . 1 . . . . . 19 VAL N . 15442 1 180 . 1 1 20 20 ARG H H 1 8.874 0.007 . 1 . . . . . 20 ARG H . 15442 1 181 . 1 1 20 20 ARG HA H 1 5.073 0.005 . 1 . . . . . 20 ARG HA . 15442 1 182 . 1 1 20 20 ARG HB2 H 1 2.022 0.013 . 1 . . . . . 20 ARG HB2 . 15442 1 183 . 1 1 20 20 ARG HB3 H 1 2.115 0.008 . 2 . . . . . 20 ARG HB3 . 15442 1 184 . 1 1 20 20 ARG HD2 H 1 3.235 0.007 . 1 . . . . . 20 ARG HD2 . 15442 1 185 . 1 1 20 20 ARG HD3 H 1 3.235 0.007 . 1 . . . . . 20 ARG HD3 . 15442 1 186 . 1 1 20 20 ARG HG2 H 1 1.798 0.004 . 2 . . . . . 20 ARG HG2 . 15442 1 187 . 1 1 20 20 ARG HG3 H 1 1.895 0.003 . 2 . . . . . 20 ARG HG3 . 15442 1 188 . 1 1 20 20 ARG C C 13 175.723 0.000 . 1 . . . . . 20 ARG C . 15442 1 189 . 1 1 20 20 ARG CA C 13 55.009 0.043 . 1 . . . . . 20 ARG CA . 15442 1 190 . 1 1 20 20 ARG CB C 13 32.266 0.071 . 1 . . . . . 20 ARG CB . 15442 1 191 . 1 1 20 20 ARG CD C 13 43.260 0.051 . 1 . . . . . 20 ARG CD . 15442 1 192 . 1 1 20 20 ARG CG C 13 27.698 0.011 . 1 . . . . . 20 ARG CG . 15442 1 193 . 1 1 20 20 ARG N N 15 127.604 0.052 . 1 . . . . . 20 ARG N . 15442 1 194 . 1 1 21 21 LEU H H 1 8.071 0.007 . 1 . . . . . 21 LEU H . 15442 1 195 . 1 1 21 21 LEU HA H 1 5.589 0.005 . 1 . . . . . 21 LEU HA . 15442 1 196 . 1 1 21 21 LEU HB2 H 1 1.518 0.017 . 2 . . . . . 21 LEU HB2 . 15442 1 197 . 1 1 21 21 LEU HB3 H 1 1.605 0.011 . 2 . . . . . 21 LEU HB3 . 15442 1 198 . 1 1 21 21 LEU HD11 H 1 0.873 0.011 . 2 . . . . . 21 LEU HD11 . 15442 1 199 . 1 1 21 21 LEU HD12 H 1 0.873 0.011 . 2 . . . . . 21 LEU HD12 . 15442 1 200 . 1 1 21 21 LEU HD13 H 1 0.873 0.011 . 2 . . . . . 21 LEU HD13 . 15442 1 201 . 1 1 21 21 LEU HD21 H 1 0.855 0.006 . 2 . . . . . 21 LEU HD21 . 15442 1 202 . 1 1 21 21 LEU HD22 H 1 0.855 0.006 . 2 . . . . . 21 LEU HD22 . 15442 1 203 . 1 1 21 21 LEU HD23 H 1 0.855 0.006 . 2 . . . . . 21 LEU HD23 . 15442 1 204 . 1 1 21 21 LEU HG H 1 1.690 0.012 . 1 . . . . . 21 LEU HG . 15442 1 205 . 1 1 21 21 LEU C C 13 174.763 0.000 . 1 . . . . . 21 LEU C . 15442 1 206 . 1 1 21 21 LEU CA C 13 54.033 0.043 . 1 . . . . . 21 LEU CA . 15442 1 207 . 1 1 21 21 LEU CB C 13 46.813 0.071 . 1 . . . . . 21 LEU CB . 15442 1 208 . 1 1 21 21 LEU CD1 C 13 25.936 0.037 . 2 . . . . . 21 LEU CD1 . 15442 1 209 . 1 1 21 21 LEU CD2 C 13 26.177 0.000 . 1 . . . . . 21 LEU CD2 . 15442 1 210 . 1 1 21 21 LEU CG C 13 27.245 0.025 . 1 . . . . . 21 LEU CG . 15442 1 211 . 1 1 21 21 LEU N N 15 122.913 0.026 . 1 . . . . . 21 LEU N . 15442 1 212 . 1 1 22 22 TRP H H 1 8.604 0.007 . 1 . . . . . 22 TRP H . 15442 1 213 . 1 1 22 22 TRP HA H 1 4.907 0.007 . 1 . . . . . 22 TRP HA . 15442 1 214 . 1 1 22 22 TRP HB2 H 1 3.261 0.018 . 2 . . . . . 22 TRP HB2 . 15442 1 215 . 1 1 22 22 TRP HB3 H 1 3.428 0.015 . 2 . . . . . 22 TRP HB3 . 15442 1 216 . 1 1 22 22 TRP HD1 H 1 6.982 0.012 . 1 . . . . . 22 TRP HD1 . 15442 1 217 . 1 1 22 22 TRP HE1 H 1 10.659 0.006 . 1 . . . . . 22 TRP HE1 . 15442 1 218 . 1 1 22 22 TRP HE3 H 1 7.094 0.008 . 1 . . . . . 22 TRP HE3 . 15442 1 219 . 1 1 22 22 TRP HH2 H 1 6.910 0.014 . 1 . . . . . 22 TRP HH2 . 15442 1 220 . 1 1 22 22 TRP HZ2 H 1 7.273 0.009 . 1 . . . . . 22 TRP HZ2 . 15442 1 221 . 1 1 22 22 TRP HZ3 H 1 6.745 0.009 . 1 . . . . . 22 TRP HZ3 . 15442 1 222 . 1 1 22 22 TRP C C 13 172.038 0.000 . 1 . . . . . 22 TRP C . 15442 1 223 . 1 1 22 22 TRP CA C 13 57.170 0.032 . 1 . . . . . 22 TRP CA . 15442 1 224 . 1 1 22 22 TRP CB C 13 30.724 0.046 . 1 . . . . . 22 TRP CB . 15442 1 225 . 1 1 22 22 TRP CD1 C 13 127.411 0.026 . 1 . . . . . 22 TRP CD1 . 15442 1 226 . 1 1 22 22 TRP CE3 C 13 122.043 0.018 . 1 . . . . . 22 TRP CE3 . 15442 1 227 . 1 1 22 22 TRP CH2 C 13 123.415 0.063 . 1 . . . . . 22 TRP CH2 . 15442 1 228 . 1 1 22 22 TRP CZ2 C 13 113.945 0.033 . 1 . . . . . 22 TRP CZ2 . 15442 1 229 . 1 1 22 22 TRP CZ3 C 13 120.642 0.048 . 1 . . . . . 22 TRP CZ3 . 15442 1 230 . 1 1 22 22 TRP N N 15 117.809 0.043 . 1 . . . . . 22 TRP N . 15442 1 231 . 1 1 22 22 TRP NE1 N 15 130.137 0.018 . 1 . . . . . 22 TRP NE1 . 15442 1 232 . 1 1 23 23 VAL H H 1 8.551 0.006 . 1 . . . . . 23 VAL H . 15442 1 233 . 1 1 23 23 VAL HA H 1 4.733 0.014 . 1 . . . . . 23 VAL HA . 15442 1 234 . 1 1 23 23 VAL HB H 1 1.933 0.007 . 1 . . . . . 23 VAL HB . 15442 1 235 . 1 1 23 23 VAL HG11 H 1 0.868 0.006 . 2 . . . . . 23 VAL HG11 . 15442 1 236 . 1 1 23 23 VAL HG12 H 1 0.868 0.006 . 2 . . . . . 23 VAL HG12 . 15442 1 237 . 1 1 23 23 VAL HG13 H 1 0.868 0.006 . 2 . . . . . 23 VAL HG13 . 15442 1 238 . 1 1 23 23 VAL HG21 H 1 0.955 0.015 . 2 . . . . . 23 VAL HG21 . 15442 1 239 . 1 1 23 23 VAL HG22 H 1 0.955 0.015 . 2 . . . . . 23 VAL HG22 . 15442 1 240 . 1 1 23 23 VAL HG23 H 1 0.955 0.015 . 2 . . . . . 23 VAL HG23 . 15442 1 241 . 1 1 23 23 VAL C C 13 175.637 0.000 . 1 . . . . . 23 VAL C . 15442 1 242 . 1 1 23 23 VAL CA C 13 60.285 0.045 . 1 . . . . . 23 VAL CA . 15442 1 243 . 1 1 23 23 VAL CB C 13 33.640 0.043 . 1 . . . . . 23 VAL CB . 15442 1 244 . 1 1 23 23 VAL CG1 C 13 21.826 0.053 . 2 . . . . . 23 VAL CG1 . 15442 1 245 . 1 1 23 23 VAL CG2 C 13 23.284 0.049 . 2 . . . . . 23 VAL CG2 . 15442 1 246 . 1 1 23 23 VAL N N 15 117.672 0.041 . 1 . . . . . 23 VAL N . 15442 1 247 . 1 1 24 24 GLU H H 1 8.644 0.005 . 1 . . . . . 24 GLU H . 15442 1 248 . 1 1 24 24 GLU HA H 1 4.683 0.011 . 1 . . . . . 24 GLU HA . 15442 1 249 . 1 1 24 24 GLU HB2 H 1 1.866 0.011 . 2 . . . . . 24 GLU HB2 . 15442 1 250 . 1 1 24 24 GLU HB3 H 1 1.967 0.004 . 2 . . . . . 24 GLU HB3 . 15442 1 251 . 1 1 24 24 GLU HG2 H 1 2.287 0.028 . 2 . . . . . 24 GLU HG2 . 15442 1 252 . 1 1 24 24 GLU HG3 H 1 2.332 0.012 . 2 . . . . . 24 GLU HG3 . 15442 1 253 . 1 1 24 24 GLU C C 13 176.363 0.000 . 1 . . . . . 24 GLU C . 15442 1 254 . 1 1 24 24 GLU CA C 13 54.828 0.052 . 1 . . . . . 24 GLU CA . 15442 1 255 . 1 1 24 24 GLU CB C 13 32.058 0.054 . 1 . . . . . 24 GLU CB . 15442 1 256 . 1 1 24 24 GLU CG C 13 36.278 0.022 . 1 . . . . . 24 GLU CG . 15442 1 257 . 1 1 24 24 GLU N N 15 127.936 0.037 . 1 . . . . . 24 GLU N . 15442 1 258 . 1 1 25 25 GLY H H 1 9.191 0.007 . 1 . . . . . 25 GLY H . 15442 1 259 . 1 1 25 25 GLY HA2 H 1 3.743 0.012 . 2 . . . . . 25 GLY HA2 . 15442 1 260 . 1 1 25 25 GLY HA3 H 1 4.010 0.007 . 2 . . . . . 25 GLY HA3 . 15442 1 261 . 1 1 25 25 GLY C C 13 173.988 0.000 . 1 . . . . . 25 GLY C . 15442 1 262 . 1 1 25 25 GLY CA C 13 47.433 0.072 . 1 . . . . . 25 GLY CA . 15442 1 263 . 1 1 25 25 GLY N N 15 117.493 0.052 . 1 . . . . . 25 GLY N . 15442 1 264 . 1 1 26 26 GLU H H 1 8.810 0.003 . 1 . . . . . 26 GLU H . 15442 1 265 . 1 1 26 26 GLU HA H 1 4.247 0.011 . 1 . . . . . 26 GLU HA . 15442 1 266 . 1 1 26 26 GLU HB2 H 1 2.320 0.004 . 1 . . . . . 26 GLU HB2 . 15442 1 267 . 1 1 26 26 GLU HB3 H 1 1.919 0.008 . 1 . . . . . 26 GLU HB3 . 15442 1 268 . 1 1 26 26 GLU HG2 H 1 2.212 0.003 . 2 . . . . . 26 GLU HG2 . 15442 1 269 . 1 1 26 26 GLU HG3 H 1 2.308 0.007 . 2 . . . . . 26 GLU HG3 . 15442 1 270 . 1 1 26 26 GLU C C 13 175.076 0.000 . 1 . . . . . 26 GLU C . 15442 1 271 . 1 1 26 26 GLU CA C 13 55.383 0.051 . 1 . . . . . 26 GLU CA . 15442 1 272 . 1 1 26 26 GLU CB C 13 29.469 0.026 . 1 . . . . . 26 GLU CB . 15442 1 273 . 1 1 26 26 GLU CG C 13 35.940 0.023 . 1 . . . . . 26 GLU CG . 15442 1 274 . 1 1 26 26 GLU N N 15 123.051 0.044 . 1 . . . . . 26 GLU N . 15442 1 275 . 1 1 27 27 ARG H H 1 7.987 0.007 . 1 . . . . . 27 ARG H . 15442 1 276 . 1 1 27 27 ARG HA H 1 4.568 0.014 . 1 . . . . . 27 ARG HA . 15442 1 277 . 1 1 27 27 ARG HB2 H 1 1.739 0.012 . 2 . . . . . 27 ARG HB2 . 15442 1 278 . 1 1 27 27 ARG HB3 H 1 1.881 0.012 . 2 . . . . . 27 ARG HB3 . 15442 1 279 . 1 1 27 27 ARG HD2 H 1 3.191 0.011 . 1 . . . . . 27 ARG HD2 . 15442 1 280 . 1 1 27 27 ARG HD3 H 1 3.191 0.011 . 1 . . . . . 27 ARG HD3 . 15442 1 281 . 1 1 27 27 ARG HG2 H 1 1.619 0.009 . 1 . . . . . 27 ARG HG2 . 15442 1 282 . 1 1 27 27 ARG HG3 H 1 1.619 0.009 . 1 . . . . . 27 ARG HG3 . 15442 1 283 . 1 1 27 27 ARG C C 13 174.296 0.000 . 1 . . . . . 27 ARG C . 15442 1 284 . 1 1 27 27 ARG CA C 13 54.464 0.043 . 1 . . . . . 27 ARG CA . 15442 1 285 . 1 1 27 27 ARG CB C 13 32.220 0.037 . 1 . . . . . 27 ARG CB . 15442 1 286 . 1 1 27 27 ARG CD C 13 43.318 0.058 . 1 . . . . . 27 ARG CD . 15442 1 287 . 1 1 27 27 ARG CG C 13 26.879 0.059 . 1 . . . . . 27 ARG CG . 15442 1 288 . 1 1 27 27 ARG N N 15 118.290 0.041 . 1 . . . . . 27 ARG N . 15442 1 289 . 1 1 28 28 LEU H H 1 8.427 0.011 . 1 . . . . . 28 LEU H . 15442 1 290 . 1 1 28 28 LEU HA H 1 4.493 0.013 . 1 . . . . . 28 LEU HA . 15442 1 291 . 1 1 28 28 LEU HB2 H 1 1.280 0.008 . 2 . . . . . 28 LEU HB2 . 15442 1 292 . 1 1 28 28 LEU HB3 H 1 1.715 0.014 . 2 . . . . . 28 LEU HB3 . 15442 1 293 . 1 1 28 28 LEU HD11 H 1 0.815 0.009 . 1 . . . . . 28 LEU HD11 . 15442 1 294 . 1 1 28 28 LEU HD12 H 1 0.815 0.009 . 1 . . . . . 28 LEU HD12 . 15442 1 295 . 1 1 28 28 LEU HD13 H 1 0.815 0.009 . 1 . . . . . 28 LEU HD13 . 15442 1 296 . 1 1 28 28 LEU HD21 H 1 0.806 0.006 . 2 . . . . . 28 LEU HD21 . 15442 1 297 . 1 1 28 28 LEU HD22 H 1 0.806 0.006 . 2 . . . . . 28 LEU HD22 . 15442 1 298 . 1 1 28 28 LEU HD23 H 1 0.806 0.006 . 2 . . . . . 28 LEU HD23 . 15442 1 299 . 1 1 28 28 LEU HG H 1 1.435 0.010 . 1 . . . . . 28 LEU HG . 15442 1 300 . 1 1 28 28 LEU C C 13 175.196 0.000 . 1 . . . . . 28 LEU C . 15442 1 301 . 1 1 28 28 LEU CA C 13 54.063 0.056 . 1 . . . . . 28 LEU CA . 15442 1 302 . 1 1 28 28 LEU CB C 13 42.929 0.056 . 1 . . . . . 28 LEU CB . 15442 1 303 . 1 1 28 28 LEU CD1 C 13 24.378 0.054 . 2 . . . . . 28 LEU CD1 . 15442 1 304 . 1 1 28 28 LEU CD2 C 13 26.594 0.066 . 2 . . . . . 28 LEU CD2 . 15442 1 305 . 1 1 28 28 LEU CG C 13 26.913 0.076 . 1 . . . . . 28 LEU CG . 15442 1 306 . 1 1 28 28 LEU N N 15 123.289 0.040 . 1 . . . . . 28 LEU N . 15442 1 307 . 1 1 29 29 ARG H H 1 8.720 0.013 . 1 . . . . . 29 ARG H . 15442 1 308 . 1 1 29 29 ARG HA H 1 4.348 0.018 . 1 . . . . . 29 ARG HA . 15442 1 309 . 1 1 29 29 ARG HB2 H 1 -0.464 0.012 . 2 . . . . . 29 ARG HB2 . 15442 1 310 . 1 1 29 29 ARG HB3 H 1 0.257 0.008 . 2 . . . . . 29 ARG HB3 . 15442 1 311 . 1 1 29 29 ARG HD2 H 1 2.857 0.015 . 2 . . . . . 29 ARG HD2 . 15442 1 312 . 1 1 29 29 ARG HD3 H 1 2.884 0.014 . 2 . . . . . 29 ARG HD3 . 15442 1 313 . 1 1 29 29 ARG HG2 H 1 0.965 0.009 . 2 . . . . . 29 ARG HG2 . 15442 1 314 . 1 1 29 29 ARG HG3 H 1 1.096 0.012 . 2 . . . . . 29 ARG HG3 . 15442 1 315 . 1 1 29 29 ARG C C 13 173.463 0.000 . 1 . . . . . 29 ARG C . 15442 1 316 . 1 1 29 29 ARG CA C 13 52.785 0.031 . 1 . . . . . 29 ARG CA . 15442 1 317 . 1 1 29 29 ARG CB C 13 30.689 0.035 . 1 . . . . . 29 ARG CB . 15442 1 318 . 1 1 29 29 ARG CD C 13 42.059 0.048 . 1 . . . . . 29 ARG CD . 15442 1 319 . 1 1 29 29 ARG CG C 13 26.553 0.052 . 1 . . . . . 29 ARG CG . 15442 1 320 . 1 1 29 29 ARG N N 15 125.863 0.042 . 1 . . . . . 29 ARG N . 15442 1 321 . 1 1 30 30 PHE H H 1 7.409 0.013 . 1 . . . . . 30 PHE H . 15442 1 322 . 1 1 30 30 PHE HA H 1 5.855 0.009 . 1 . . . . . 30 PHE HA . 15442 1 323 . 1 1 30 30 PHE HB2 H 1 2.793 0.006 . 1 . . . . . 30 PHE HB2 . 15442 1 324 . 1 1 30 30 PHE HB3 H 1 2.793 0.006 . 1 . . . . . 30 PHE HB3 . 15442 1 325 . 1 1 30 30 PHE HD1 H 1 6.749 0.006 . 3 . . . . . 30 PHE HD1 . 15442 1 326 . 1 1 30 30 PHE HD2 H 1 6.749 0.006 . 3 . . . . . 30 PHE HD2 . 15442 1 327 . 1 1 30 30 PHE HE1 H 1 7.229 0.011 . 3 . . . . . 30 PHE HE1 . 15442 1 328 . 1 1 30 30 PHE HE2 H 1 7.229 0.011 . 3 . . . . . 30 PHE HE2 . 15442 1 329 . 1 1 30 30 PHE HZ H 1 7.277 0.010 . 1 . . . . . 30 PHE HZ . 15442 1 330 . 1 1 30 30 PHE C C 13 174.776 0.000 . 1 . . . . . 30 PHE C . 15442 1 331 . 1 1 30 30 PHE CA C 13 54.717 0.028 . 1 . . . . . 30 PHE CA . 15442 1 332 . 1 1 30 30 PHE CB C 13 43.039 0.038 . 1 . . . . . 30 PHE CB . 15442 1 333 . 1 1 30 30 PHE CD1 C 13 131.607 0.029 . 3 . . . . . 30 PHE CD1 . 15442 1 334 . 1 1 30 30 PHE CD2 C 13 131.607 0.029 . 3 . . . . . 30 PHE CD2 . 15442 1 335 . 1 1 30 30 PHE CE1 C 13 130.923 0.057 . 3 . . . . . 30 PHE CE1 . 15442 1 336 . 1 1 30 30 PHE CE2 C 13 130.923 0.057 . 3 . . . . . 30 PHE CE2 . 15442 1 337 . 1 1 30 30 PHE CZ C 13 129.732 0.043 . 1 . . . . . 30 PHE CZ . 15442 1 338 . 1 1 30 30 PHE N N 15 111.555 0.042 . 1 . . . . . 30 PHE N . 15442 1 339 . 1 1 31 31 GLN H H 1 8.977 0.011 . 1 . . . . . 31 GLN H . 15442 1 340 . 1 1 31 31 GLN HA H 1 4.730 0.012 . 1 . . . . . 31 GLN HA . 15442 1 341 . 1 1 31 31 GLN HB2 H 1 2.275 0.007 . 1 . . . . . 31 GLN HB2 . 15442 1 342 . 1 1 31 31 GLN HB3 H 1 2.275 0.007 . 1 . . . . . 31 GLN HB3 . 15442 1 343 . 1 1 31 31 GLN HE21 H 1 6.862 0.002 . 1 . . . . . 31 GLN HE21 . 15442 1 344 . 1 1 31 31 GLN HE22 H 1 7.538 0.013 . 1 . . . . . 31 GLN HE22 . 15442 1 345 . 1 1 31 31 GLN HG2 H 1 2.526 0.022 . 2 . . . . . 31 GLN HG2 . 15442 1 346 . 1 1 31 31 GLN HG3 H 1 2.542 0.016 . 1 . . . . . 31 GLN HG3 . 15442 1 347 . 1 1 31 31 GLN C C 13 173.792 0.000 . 1 . . . . . 31 GLN C . 15442 1 348 . 1 1 31 31 GLN CA C 13 55.322 0.068 . 1 . . . . . 31 GLN CA . 15442 1 349 . 1 1 31 31 GLN CB C 13 32.518 0.038 . 1 . . . . . 31 GLN CB . 15442 1 350 . 1 1 31 31 GLN CG C 13 33.954 0.035 . 1 . . . . . 31 GLN CG . 15442 1 351 . 1 1 31 31 GLN N N 15 119.317 0.029 . 1 . . . . . 31 GLN N . 15442 1 352 . 1 1 31 31 GLN NE2 N 15 110.997 0.039 . 1 . . . . . 31 GLN NE2 . 15442 1 353 . 1 1 32 32 ALA H H 1 9.130 0.010 . 1 . . . . . 32 ALA H . 15442 1 354 . 1 1 32 32 ALA HA H 1 5.220 0.009 . 1 . . . . . 32 ALA HA . 15442 1 355 . 1 1 32 32 ALA HB1 H 1 1.493 0.008 . 1 . . . . . 32 ALA HB1 . 15442 1 356 . 1 1 32 32 ALA HB2 H 1 1.493 0.008 . 1 . . . . . 32 ALA HB2 . 15442 1 357 . 1 1 32 32 ALA HB3 H 1 1.493 0.008 . 1 . . . . . 32 ALA HB3 . 15442 1 358 . 1 1 32 32 ALA CA C 13 49.238 0.032 . 1 . . . . . 32 ALA CA . 15442 1 359 . 1 1 32 32 ALA CB C 13 21.764 0.048 . 1 . . . . . 32 ALA CB . 15442 1 360 . 1 1 32 32 ALA N N 15 127.586 0.031 . 1 . . . . . 32 ALA N . 15442 1 361 . 1 1 33 33 PRO HA H 1 4.887 0.004 . 1 . . . . . 33 PRO HA . 15442 1 362 . 1 1 33 33 PRO HB2 H 1 1.913 0.006 . 2 . . . . . 33 PRO HB2 . 15442 1 363 . 1 1 33 33 PRO HB3 H 1 2.634 0.003 . 2 . . . . . 33 PRO HB3 . 15442 1 364 . 1 1 33 33 PRO HD2 H 1 3.251 0.007 . 2 . . . . . 33 PRO HD2 . 15442 1 365 . 1 1 33 33 PRO HD3 H 1 3.988 0.018 . 2 . . . . . 33 PRO HD3 . 15442 1 366 . 1 1 33 33 PRO HG2 H 1 2.172 0.007 . 2 . . . . . 33 PRO HG2 . 15442 1 367 . 1 1 33 33 PRO HG3 H 1 2.288 0.011 . 2 . . . . . 33 PRO HG3 . 15442 1 368 . 1 1 33 33 PRO CA C 13 61.218 0.055 . 1 . . . . . 33 PRO CA . 15442 1 369 . 1 1 33 33 PRO CB C 13 30.194 0.058 . 1 . . . . . 33 PRO CB . 15442 1 370 . 1 1 33 33 PRO CD C 13 50.558 0.047 . 1 . . . . . 33 PRO CD . 15442 1 371 . 1 1 33 33 PRO CG C 13 27.493 0.038 . 1 . . . . . 33 PRO CG . 15442 1 372 . 1 1 34 34 PRO HA H 1 4.392 0.012 . 1 . . . . . 34 PRO HA . 15442 1 373 . 1 1 34 34 PRO HB2 H 1 1.972 0.010 . 2 . . . . . 34 PRO HB2 . 15442 1 374 . 1 1 34 34 PRO HB3 H 1 2.391 0.013 . 2 . . . . . 34 PRO HB3 . 15442 1 375 . 1 1 34 34 PRO HD2 H 1 3.703 0.012 . 2 . . . . . 34 PRO HD2 . 15442 1 376 . 1 1 34 34 PRO HD3 H 1 3.946 0.006 . 2 . . . . . 34 PRO HD3 . 15442 1 377 . 1 1 34 34 PRO HG2 H 1 2.107 0.018 . 2 . . . . . 34 PRO HG2 . 15442 1 378 . 1 1 34 34 PRO HG3 H 1 2.221 0.012 . 2 . . . . . 34 PRO HG3 . 15442 1 379 . 1 1 34 34 PRO C C 13 177.788 0.000 . 1 . . . . . 34 PRO C . 15442 1 380 . 1 1 34 34 PRO CA C 13 64.008 0.048 . 1 . . . . . 34 PRO CA . 15442 1 381 . 1 1 34 34 PRO CB C 13 31.572 0.033 . 1 . . . . . 34 PRO CB . 15442 1 382 . 1 1 34 34 PRO CD C 13 50.254 0.034 . 1 . . . . . 34 PRO CD . 15442 1 383 . 1 1 34 34 PRO CG C 13 27.616 0.056 . 1 . . . . . 34 PRO CG . 15442 1 384 . 1 1 35 35 GLY H H 1 8.727 0.005 . 1 . . . . . 35 GLY H . 15442 1 385 . 1 1 35 35 GLY HA2 H 1 3.782 0.005 . 2 . . . . . 35 GLY HA2 . 15442 1 386 . 1 1 35 35 GLY HA3 H 1 4.233 0.011 . 2 . . . . . 35 GLY HA3 . 15442 1 387 . 1 1 35 35 GLY C C 13 174.788 0.000 . 1 . . . . . 35 GLY C . 15442 1 388 . 1 1 35 35 GLY CA C 13 45.571 0.047 . 1 . . . . . 35 GLY CA . 15442 1 389 . 1 1 35 35 GLY N N 15 111.271 0.056 . 1 . . . . . 35 GLY N . 15442 1 390 . 1 1 36 36 VAL H H 1 7.438 0.007 . 1 . . . . . 36 VAL H . 15442 1 391 . 1 1 36 36 VAL HA H 1 3.941 0.009 . 1 . . . . . 36 VAL HA . 15442 1 392 . 1 1 36 36 VAL HB H 1 1.986 0.009 . 1 . . . . . 36 VAL HB . 15442 1 393 . 1 1 36 36 VAL HG11 H 1 0.891 0.010 . 2 . . . . . 36 VAL HG11 . 15442 1 394 . 1 1 36 36 VAL HG12 H 1 0.891 0.010 . 2 . . . . . 36 VAL HG12 . 15442 1 395 . 1 1 36 36 VAL HG13 H 1 0.891 0.010 . 2 . . . . . 36 VAL HG13 . 15442 1 396 . 1 1 36 36 VAL HG21 H 1 0.992 0.008 . 2 . . . . . 36 VAL HG21 . 15442 1 397 . 1 1 36 36 VAL HG22 H 1 0.992 0.008 . 2 . . . . . 36 VAL HG22 . 15442 1 398 . 1 1 36 36 VAL HG23 H 1 0.992 0.008 . 2 . . . . . 36 VAL HG23 . 15442 1 399 . 1 1 36 36 VAL C C 13 176.161 0.000 . 1 . . . . . 36 VAL C . 15442 1 400 . 1 1 36 36 VAL CA C 13 64.469 0.054 . 1 . . . . . 36 VAL CA . 15442 1 401 . 1 1 36 36 VAL CB C 13 32.542 0.076 . 1 . . . . . 36 VAL CB . 15442 1 402 . 1 1 36 36 VAL CG1 C 13 21.640 0.040 . 2 . . . . . 36 VAL CG1 . 15442 1 403 . 1 1 36 36 VAL CG2 C 13 23.011 0.046 . 2 . . . . . 36 VAL CG2 . 15442 1 404 . 1 1 36 36 VAL N N 15 118.654 0.052 . 1 . . . . . 36 VAL N . 15442 1 405 . 1 1 37 37 MET H H 1 8.654 0.008 . 1 . . . . . 37 MET H . 15442 1 406 . 1 1 37 37 MET HA H 1 4.642 0.012 . 1 . . . . . 37 MET HA . 15442 1 407 . 1 1 37 37 MET HB2 H 1 1.645 0.011 . 2 . . . . . 37 MET HB2 . 15442 1 408 . 1 1 37 37 MET HB3 H 1 2.183 0.008 . 2 . . . . . 37 MET HB3 . 15442 1 409 . 1 1 37 37 MET HE1 H 1 1.273 0.011 . 1 . . . . . 37 MET HE1 . 15442 1 410 . 1 1 37 37 MET HE2 H 1 1.273 0.011 . 1 . . . . . 37 MET HE2 . 15442 1 411 . 1 1 37 37 MET HE3 H 1 1.273 0.011 . 1 . . . . . 37 MET HE3 . 15442 1 412 . 1 1 37 37 MET HG2 H 1 2.255 0.015 . 2 . . . . . 37 MET HG2 . 15442 1 413 . 1 1 37 37 MET HG3 H 1 2.519 0.008 . 2 . . . . . 37 MET HG3 . 15442 1 414 . 1 1 37 37 MET C C 13 175.301 0.000 . 1 . . . . . 37 MET C . 15442 1 415 . 1 1 37 37 MET CA C 13 53.653 0.044 . 1 . . . . . 37 MET CA . 15442 1 416 . 1 1 37 37 MET CB C 13 28.790 0.063 . 1 . . . . . 37 MET CB . 15442 1 417 . 1 1 37 37 MET CE C 13 14.754 0.057 . 1 . . . . . 37 MET CE . 15442 1 418 . 1 1 37 37 MET CG C 13 31.091 0.072 . 1 . . . . . 37 MET CG . 15442 1 419 . 1 1 37 37 MET N N 15 118.359 0.028 . 1 . . . . . 37 MET N . 15442 1 420 . 1 1 38 38 THR H H 1 7.334 0.008 . 1 . . . . . 38 THR H . 15442 1 421 . 1 1 38 38 THR HA H 1 4.755 0.018 . 1 . . . . . 38 THR HA . 15442 1 422 . 1 1 38 38 THR HB H 1 4.755 0.014 . 1 . . . . . 38 THR HB . 15442 1 423 . 1 1 38 38 THR HG21 H 1 1.381 0.015 . 1 . . . . . 38 THR HG21 . 15442 1 424 . 1 1 38 38 THR HG22 H 1 1.381 0.015 . 1 . . . . . 38 THR HG22 . 15442 1 425 . 1 1 38 38 THR HG23 H 1 1.381 0.015 . 1 . . . . . 38 THR HG23 . 15442 1 426 . 1 1 38 38 THR CA C 13 58.679 0.041 . 1 . . . . . 38 THR CA . 15442 1 427 . 1 1 38 38 THR CB C 13 69.173 0.061 . 1 . . . . . 38 THR CB . 15442 1 428 . 1 1 38 38 THR CG2 C 13 22.053 0.055 . 1 . . . . . 38 THR CG2 . 15442 1 429 . 1 1 38 38 THR N N 15 117.290 0.049 . 1 . . . . . 38 THR N . 15442 1 430 . 1 1 39 39 PRO HA H 1 4.293 0.010 . 1 . . . . . 39 PRO HA . 15442 1 431 . 1 1 39 39 PRO HB2 H 1 1.960 0.006 . 2 . . . . . 39 PRO HB2 . 15442 1 432 . 1 1 39 39 PRO HB3 H 1 2.423 0.004 . 2 . . . . . 39 PRO HB3 . 15442 1 433 . 1 1 39 39 PRO HD2 H 1 3.934 0.008 . 1 . . . . . 39 PRO HD2 . 15442 1 434 . 1 1 39 39 PRO HD3 H 1 3.934 0.008 . 1 . . . . . 39 PRO HD3 . 15442 1 435 . 1 1 39 39 PRO HG2 H 1 2.051 0.007 . 2 . . . . . 39 PRO HG2 . 15442 1 436 . 1 1 39 39 PRO HG3 H 1 2.260 0.007 . 2 . . . . . 39 PRO HG3 . 15442 1 437 . 1 1 39 39 PRO C C 13 179.535 0.000 . 1 . . . . . 39 PRO C . 15442 1 438 . 1 1 39 39 PRO CA C 13 65.355 0.047 . 1 . . . . . 39 PRO CA . 15442 1 439 . 1 1 39 39 PRO CB C 13 31.449 0.040 . 1 . . . . . 39 PRO CB . 15442 1 440 . 1 1 39 39 PRO CD C 13 50.146 0.020 . 1 . . . . . 39 PRO CD . 15442 1 441 . 1 1 39 39 PRO CG C 13 27.904 0.073 . 1 . . . . . 39 PRO CG . 15442 1 442 . 1 1 40 40 GLU H H 1 8.474 0.006 . 1 . . . . . 40 GLU H . 15442 1 443 . 1 1 40 40 GLU HA H 1 4.063 0.004 . 1 . . . . . 40 GLU HA . 15442 1 444 . 1 1 40 40 GLU HB2 H 1 1.923 0.010 . 2 . . . . . 40 GLU HB2 . 15442 1 445 . 1 1 40 40 GLU HB3 H 1 2.130 0.006 . 2 . . . . . 40 GLU HB3 . 15442 1 446 . 1 1 40 40 GLU HG2 H 1 2.299 0.006 . 1 . . . . . 40 GLU HG2 . 15442 1 447 . 1 1 40 40 GLU HG3 H 1 2.299 0.006 . 1 . . . . . 40 GLU HG3 . 15442 1 448 . 1 1 40 40 GLU C C 13 178.645 0.000 . 1 . . . . . 40 GLU C . 15442 1 449 . 1 1 40 40 GLU CA C 13 59.734 0.042 . 1 . . . . . 40 GLU CA . 15442 1 450 . 1 1 40 40 GLU CB C 13 28.940 0.056 . 1 . . . . . 40 GLU CB . 15442 1 451 . 1 1 40 40 GLU CG C 13 36.276 0.051 . 1 . . . . . 40 GLU CG . 15442 1 452 . 1 1 40 40 GLU N N 15 117.060 0.039 . 1 . . . . . 40 GLU N . 15442 1 453 . 1 1 41 41 LEU H H 1 7.849 0.006 . 1 . . . . . 41 LEU H . 15442 1 454 . 1 1 41 41 LEU HA H 1 4.102 0.007 . 1 . . . . . 41 LEU HA . 15442 1 455 . 1 1 41 41 LEU HB2 H 1 1.625 0.009 . 2 . . . . . 41 LEU HB2 . 15442 1 456 . 1 1 41 41 LEU HB3 H 1 1.976 0.008 . 2 . . . . . 41 LEU HB3 . 15442 1 457 . 1 1 41 41 LEU HD11 H 1 0.940 0.018 . 2 . . . . . 41 LEU HD11 . 15442 1 458 . 1 1 41 41 LEU HD12 H 1 0.940 0.018 . 2 . . . . . 41 LEU HD12 . 15442 1 459 . 1 1 41 41 LEU HD13 H 1 0.940 0.018 . 2 . . . . . 41 LEU HD13 . 15442 1 460 . 1 1 41 41 LEU HD21 H 1 0.961 0.010 . 2 . . . . . 41 LEU HD21 . 15442 1 461 . 1 1 41 41 LEU HD22 H 1 0.961 0.010 . 2 . . . . . 41 LEU HD22 . 15442 1 462 . 1 1 41 41 LEU HD23 H 1 0.961 0.010 . 2 . . . . . 41 LEU HD23 . 15442 1 463 . 1 1 41 41 LEU HG H 1 1.485 0.010 . 1 . . . . . 41 LEU HG . 15442 1 464 . 1 1 41 41 LEU C C 13 178.513 0.000 . 1 . . . . . 41 LEU C . 15442 1 465 . 1 1 41 41 LEU CA C 13 57.705 0.051 . 1 . . . . . 41 LEU CA . 15442 1 466 . 1 1 41 41 LEU CB C 13 40.851 0.060 . 1 . . . . . 41 LEU CB . 15442 1 467 . 1 1 41 41 LEU CD1 C 13 25.903 0.048 . 2 . . . . . 41 LEU CD1 . 15442 1 468 . 1 1 41 41 LEU CD2 C 13 22.639 0.045 . 2 . . . . . 41 LEU CD2 . 15442 1 469 . 1 1 41 41 LEU CG C 13 27.058 0.056 . 1 . . . . . 41 LEU CG . 15442 1 470 . 1 1 41 41 LEU N N 15 122.347 0.046 . 1 . . . . . 41 LEU N . 15442 1 471 . 1 1 42 42 GLN H H 1 8.632 0.005 . 1 . . . . . 42 GLN H . 15442 1 472 . 1 1 42 42 GLN HA H 1 3.638 0.009 . 1 . . . . . 42 GLN HA . 15442 1 473 . 1 1 42 42 GLN HB2 H 1 2.078 0.006 . 1 . . . . . 42 GLN HB2 . 15442 1 474 . 1 1 42 42 GLN HB3 H 1 2.078 0.006 . 1 . . . . . 42 GLN HB3 . 15442 1 475 . 1 1 42 42 GLN HE21 H 1 6.810 0.009 . 1 . . . . . 42 GLN HE21 . 15442 1 476 . 1 1 42 42 GLN HE22 H 1 7.274 0.012 . 1 . . . . . 42 GLN HE22 . 15442 1 477 . 1 1 42 42 GLN HG2 H 1 2.218 0.013 . 2 . . . . . 42 GLN HG2 . 15442 1 478 . 1 1 42 42 GLN HG3 H 1 2.247 0.009 . 1 . . . . . 42 GLN HG3 . 15442 1 479 . 1 1 42 42 GLN C C 13 179.460 0.000 . 1 . . . . . 42 GLN C . 15442 1 480 . 1 1 42 42 GLN CA C 13 60.027 0.032 . 1 . . . . . 42 GLN CA . 15442 1 481 . 1 1 42 42 GLN CB C 13 28.332 0.059 . 1 . . . . . 42 GLN CB . 15442 1 482 . 1 1 42 42 GLN CG C 13 34.113 0.043 . 1 . . . . . 42 GLN CG . 15442 1 483 . 1 1 42 42 GLN N N 15 119.091 0.046 . 1 . . . . . 42 GLN N . 15442 1 484 . 1 1 42 42 GLN NE2 N 15 110.053 0.035 . 1 . . . . . 42 GLN NE2 . 15442 1 485 . 1 1 43 43 SER H H 1 8.260 0.009 . 1 . . . . . 43 SER H . 15442 1 486 . 1 1 43 43 SER HA H 1 4.291 0.011 . 1 . . . . . 43 SER HA . 15442 1 487 . 1 1 43 43 SER HB2 H 1 4.029 0.008 . 1 . . . . . 43 SER HB2 . 15442 1 488 . 1 1 43 43 SER HB3 H 1 4.029 0.008 . 1 . . . . . 43 SER HB3 . 15442 1 489 . 1 1 43 43 SER C C 13 177.756 0.000 . 1 . . . . . 43 SER C . 15442 1 490 . 1 1 43 43 SER CA C 13 61.196 0.051 . 1 . . . . . 43 SER CA . 15442 1 491 . 1 1 43 43 SER CB C 13 62.591 0.053 . 1 . . . . . 43 SER CB . 15442 1 492 . 1 1 43 43 SER N N 15 114.301 0.037 . 1 . . . . . 43 SER N . 15442 1 493 . 1 1 44 44 ARG H H 1 8.034 0.008 . 1 . . . . . 44 ARG H . 15442 1 494 . 1 1 44 44 ARG HA H 1 4.118 0.008 . 1 . . . . . 44 ARG HA . 15442 1 495 . 1 1 44 44 ARG HB2 H 1 1.967 0.007 . 1 . . . . . 44 ARG HB2 . 15442 1 496 . 1 1 44 44 ARG HB3 H 1 1.967 0.007 . 1 . . . . . 44 ARG HB3 . 15442 1 497 . 1 1 44 44 ARG HD2 H 1 3.123 0.018 . 2 . . . . . 44 ARG HD2 . 15442 1 498 . 1 1 44 44 ARG HD3 H 1 3.147 0.019 . 2 . . . . . 44 ARG HD3 . 15442 1 499 . 1 1 44 44 ARG HG2 H 1 1.697 0.013 . 2 . . . . . 44 ARG HG2 . 15442 1 500 . 1 1 44 44 ARG HG3 H 1 1.952 0.005 . 1 . . . . . 44 ARG HG3 . 15442 1 501 . 1 1 44 44 ARG C C 13 179.381 0.000 . 1 . . . . . 44 ARG C . 15442 1 502 . 1 1 44 44 ARG CA C 13 59.003 0.075 . 1 . . . . . 44 ARG CA . 15442 1 503 . 1 1 44 44 ARG CB C 13 30.332 0.037 . 1 . . . . . 44 ARG CB . 15442 1 504 . 1 1 44 44 ARG CD C 13 43.365 0.024 . 1 . . . . . 44 ARG CD . 15442 1 505 . 1 1 44 44 ARG CG C 13 27.199 0.058 . 1 . . . . . 44 ARG CG . 15442 1 506 . 1 1 44 44 ARG N N 15 123.148 0.033 . 1 . . . . . 44 ARG N . 15442 1 507 . 1 1 45 45 LEU H H 1 8.429 0.011 . 1 . . . . . 45 LEU H . 15442 1 508 . 1 1 45 45 LEU HA H 1 3.864 0.011 . 1 . . . . . 45 LEU HA . 15442 1 509 . 1 1 45 45 LEU HB2 H 1 1.731 0.011 . 1 . . . . . 45 LEU HB2 . 15442 1 510 . 1 1 45 45 LEU HB3 H 1 1.731 0.011 . 1 . . . . . 45 LEU HB3 . 15442 1 511 . 1 1 45 45 LEU HD11 H 1 0.404 0.006 . 2 . . . . . 45 LEU HD11 . 15442 1 512 . 1 1 45 45 LEU HD12 H 1 0.404 0.006 . 2 . . . . . 45 LEU HD12 . 15442 1 513 . 1 1 45 45 LEU HD13 H 1 0.404 0.006 . 2 . . . . . 45 LEU HD13 . 15442 1 514 . 1 1 45 45 LEU HD21 H 1 0.626 0.007 . 2 . . . . . 45 LEU HD21 . 15442 1 515 . 1 1 45 45 LEU HD22 H 1 0.626 0.007 . 2 . . . . . 45 LEU HD22 . 15442 1 516 . 1 1 45 45 LEU HD23 H 1 0.626 0.007 . 2 . . . . . 45 LEU HD23 . 15442 1 517 . 1 1 45 45 LEU HG H 1 1.776 0.015 . 1 . . . . . 45 LEU HG . 15442 1 518 . 1 1 45 45 LEU C C 13 178.405 0.000 . 1 . . . . . 45 LEU C . 15442 1 519 . 1 1 45 45 LEU CA C 13 57.752 0.040 . 1 . . . . . 45 LEU CA . 15442 1 520 . 1 1 45 45 LEU CB C 13 41.507 0.053 . 1 . . . . . 45 LEU CB . 15442 1 521 . 1 1 45 45 LEU CD1 C 13 25.802 0.037 . 2 . . . . . 45 LEU CD1 . 15442 1 522 . 1 1 45 45 LEU CD2 C 13 22.797 0.041 . 2 . . . . . 45 LEU CD2 . 15442 1 523 . 1 1 45 45 LEU CG C 13 26.335 0.051 . 1 . . . . . 45 LEU CG . 15442 1 524 . 1 1 45 45 LEU N N 15 118.344 0.033 . 1 . . . . . 45 LEU N . 15442 1 525 . 1 1 46 46 GLY H H 1 8.197 0.003 . 1 . . . . . 46 GLY H . 15442 1 526 . 1 1 46 46 GLY HA2 H 1 3.787 0.005 . 1 . . . . . 46 GLY HA2 . 15442 1 527 . 1 1 46 46 GLY HA3 H 1 3.992 0.007 . 2 . . . . . 46 GLY HA3 . 15442 1 528 . 1 1 46 46 GLY C C 13 177.842 0.000 . 1 . . . . . 46 GLY C . 15442 1 529 . 1 1 46 46 GLY CA C 13 46.958 0.044 . 1 . . . . . 46 GLY CA . 15442 1 530 . 1 1 46 46 GLY N N 15 122.888 0.031 . 1 . . . . . 46 GLY N . 15442 1 531 . 1 1 47 47 GLY H H 1 8.222 0.011 . 1 . . . . . 47 GLY H . 15442 1 532 . 1 1 47 47 GLY HA2 H 1 4.028 0.022 . 1 . . . . . 47 GLY HA2 . 15442 1 533 . 1 1 47 47 GLY HA3 H 1 4.028 0.022 . 1 . . . . . 47 GLY HA3 . 15442 1 534 . 1 1 47 47 GLY C C 13 174.558 0.000 . 1 . . . . . 47 GLY C . 15442 1 535 . 1 1 47 47 GLY CA C 13 46.394 0.018 . 1 . . . . . 47 GLY CA . 15442 1 536 . 1 1 47 47 GLY N N 15 108.504 0.032 . 1 . . . . . 47 GLY N . 15442 1 537 . 1 1 48 48 ALA H H 1 7.320 0.012 . 1 . . . . . 48 ALA H . 15442 1 538 . 1 1 48 48 ALA HA H 1 4.947 0.005 . 1 . . . . . 48 ALA HA . 15442 1 539 . 1 1 48 48 ALA HB1 H 1 1.401 0.011 . 1 . . . . . 48 ALA HB1 . 15442 1 540 . 1 1 48 48 ALA HB2 H 1 1.401 0.011 . 1 . . . . . 48 ALA HB2 . 15442 1 541 . 1 1 48 48 ALA HB3 H 1 1.401 0.011 . 1 . . . . . 48 ALA HB3 . 15442 1 542 . 1 1 48 48 ALA C C 13 177.822 0.000 . 1 . . . . . 48 ALA C . 15442 1 543 . 1 1 48 48 ALA CA C 13 50.590 0.033 . 1 . . . . . 48 ALA CA . 15442 1 544 . 1 1 48 48 ALA CB C 13 18.793 0.029 . 1 . . . . . 48 ALA CB . 15442 1 545 . 1 1 48 48 ALA N N 15 121.588 0.040 . 1 . . . . . 48 ALA N . 15442 1 546 . 1 1 49 49 ARG H H 1 7.214 0.009 . 1 . . . . . 49 ARG H . 15442 1 547 . 1 1 49 49 ARG HA H 1 3.885 0.008 . 1 . . . . . 49 ARG HA . 15442 1 548 . 1 1 49 49 ARG HB2 H 1 1.933 0.013 . 2 . . . . . 49 ARG HB2 . 15442 1 549 . 1 1 49 49 ARG HB3 H 1 1.964 0.008 . 1 . . . . . 49 ARG HB3 . 15442 1 550 . 1 1 49 49 ARG HD2 H 1 3.309 0.010 . 1 . . . . . 49 ARG HD2 . 15442 1 551 . 1 1 49 49 ARG HD3 H 1 3.309 0.010 . 1 . . . . . 49 ARG HD3 . 15442 1 552 . 1 1 49 49 ARG HG2 H 1 1.339 0.009 . 2 . . . . . 49 ARG HG2 . 15442 1 553 . 1 1 49 49 ARG HG3 H 1 1.607 0.011 . 2 . . . . . 49 ARG HG3 . 15442 1 554 . 1 1 49 49 ARG C C 13 176.708 0.000 . 1 . . . . . 49 ARG C . 15442 1 555 . 1 1 49 49 ARG CA C 13 60.563 0.050 . 1 . . . . . 49 ARG CA . 15442 1 556 . 1 1 49 49 ARG CB C 13 30.208 0.071 . 1 . . . . . 49 ARG CB . 15442 1 557 . 1 1 49 49 ARG CD C 13 43.303 0.026 . 1 . . . . . 49 ARG CD . 15442 1 558 . 1 1 49 49 ARG CG C 13 26.142 0.047 . 1 . . . . . 49 ARG CG . 15442 1 559 . 1 1 49 49 ARG N N 15 119.114 0.031 . 1 . . . . . 49 ARG N . 15442 1 560 . 1 1 50 50 HIS H H 1 8.544 0.007 . 1 . . . . . 50 HIS H . 15442 1 561 . 1 1 50 50 HIS HA H 1 4.317 0.012 . 1 . . . . . 50 HIS HA . 15442 1 562 . 1 1 50 50 HIS HB2 H 1 3.195 0.010 . 1 . . . . . 50 HIS HB2 . 15442 1 563 . 1 1 50 50 HIS HB3 H 1 3.195 0.010 . 1 . . . . . 50 HIS HB3 . 15442 1 564 . 1 1 50 50 HIS HD2 H 1 8.071 0.009 . 1 . . . . . 50 HIS HD2 . 15442 1 565 . 1 1 50 50 HIS HE1 H 1 7.225 0.009 . 1 . . . . . 50 HIS HE1 . 15442 1 566 . 1 1 50 50 HIS C C 13 178.416 0.000 . 1 . . . . . 50 HIS C . 15442 1 567 . 1 1 50 50 HIS CA C 13 60.034 0.032 . 1 . . . . . 50 HIS CA . 15442 1 568 . 1 1 50 50 HIS CB C 13 29.013 0.026 . 1 . . . . . 50 HIS CB . 15442 1 569 . 1 1 50 50 HIS CD2 C 13 119.765 0.038 . 1 . . . . . 50 HIS CD2 . 15442 1 570 . 1 1 50 50 HIS CE1 C 13 138.017 0.051 . 1 . . . . . 50 HIS CE1 . 15442 1 571 . 1 1 50 50 HIS N N 15 116.856 0.049 . 1 . . . . . 50 HIS N . 15442 1 572 . 1 1 51 51 GLU H H 1 8.244 0.011 . 1 . . . . . 51 GLU H . 15442 1 573 . 1 1 51 51 GLU HA H 1 4.152 0.009 . 1 . . . . . 51 GLU HA . 15442 1 574 . 1 1 51 51 GLU HB2 H 1 2.167 0.003 . 1 . . . . . 51 GLU HB2 . 15442 1 575 . 1 1 51 51 GLU HB3 H 1 2.167 0.003 . 1 . . . . . 51 GLU HB3 . 15442 1 576 . 1 1 51 51 GLU HG2 H 1 2.337 0.019 . 2 . . . . . 51 GLU HG2 . 15442 1 577 . 1 1 51 51 GLU HG3 H 1 2.427 0.015 . 2 . . . . . 51 GLU HG3 . 15442 1 578 . 1 1 51 51 GLU CA C 13 59.451 0.039 . 1 . . . . . 51 GLU CA . 15442 1 579 . 1 1 51 51 GLU CB C 13 29.561 0.037 . 1 . . . . . 51 GLU CB . 15442 1 580 . 1 1 51 51 GLU CG C 13 37.110 0.035 . 1 . . . . . 51 GLU CG . 15442 1 581 . 1 1 51 51 GLU N N 15 120.357 0.044 . 1 . . . . . 51 GLU N . 15442 1 582 . 1 1 52 52 LEU H H 1 8.651 0.010 . 1 . . . . . 52 LEU H . 15442 1 583 . 1 1 52 52 LEU HA H 1 4.049 0.015 . 1 . . . . . 52 LEU HA . 15442 1 584 . 1 1 52 52 LEU HB2 H 1 1.212 0.010 . 2 . . . . . 52 LEU HB2 . 15442 1 585 . 1 1 52 52 LEU HB3 H 1 1.999 0.009 . 2 . . . . . 52 LEU HB3 . 15442 1 586 . 1 1 52 52 LEU HD11 H 1 0.862 0.012 . 2 . . . . . 52 LEU HD11 . 15442 1 587 . 1 1 52 52 LEU HD12 H 1 0.862 0.012 . 2 . . . . . 52 LEU HD12 . 15442 1 588 . 1 1 52 52 LEU HD13 H 1 0.862 0.012 . 2 . . . . . 52 LEU HD13 . 15442 1 589 . 1 1 52 52 LEU HD21 H 1 0.873 0.008 . 2 . . . . . 52 LEU HD21 . 15442 1 590 . 1 1 52 52 LEU HD22 H 1 0.873 0.008 . 2 . . . . . 52 LEU HD22 . 15442 1 591 . 1 1 52 52 LEU HD23 H 1 0.873 0.008 . 2 . . . . . 52 LEU HD23 . 15442 1 592 . 1 1 52 52 LEU HG H 1 1.806 0.010 . 1 . . . . . 52 LEU HG . 15442 1 593 . 1 1 52 52 LEU C C 13 178.500 0.000 . 1 . . . . . 52 LEU C . 15442 1 594 . 1 1 52 52 LEU CA C 13 58.008 0.034 . 1 . . . . . 52 LEU CA . 15442 1 595 . 1 1 52 52 LEU CB C 13 42.131 0.044 . 1 . . . . . 52 LEU CB . 15442 1 596 . 1 1 52 52 LEU CD1 C 13 23.639 0.056 . 2 . . . . . 52 LEU CD1 . 15442 1 597 . 1 1 52 52 LEU CD2 C 13 26.736 0.036 . 2 . . . . . 52 LEU CD2 . 15442 1 598 . 1 1 52 52 LEU CG C 13 26.783 0.035 . 1 . . . . . 52 LEU CG . 15442 1 599 . 1 1 52 52 LEU N N 15 119.605 0.049 . 1 . . . . . 52 LEU N . 15442 1 600 . 1 1 53 53 ILE H H 1 8.545 0.007 . 1 . . . . . 53 ILE H . 15442 1 601 . 1 1 53 53 ILE HA H 1 3.508 0.012 . 1 . . . . . 53 ILE HA . 15442 1 602 . 1 1 53 53 ILE HB H 1 1.874 0.010 . 1 . . . . . 53 ILE HB . 15442 1 603 . 1 1 53 53 ILE HD11 H 1 0.801 0.008 . 1 . . . . . 53 ILE HD11 . 15442 1 604 . 1 1 53 53 ILE HD12 H 1 0.801 0.008 . 1 . . . . . 53 ILE HD12 . 15442 1 605 . 1 1 53 53 ILE HD13 H 1 0.801 0.008 . 1 . . . . . 53 ILE HD13 . 15442 1 606 . 1 1 53 53 ILE HG12 H 1 0.806 0.009 . 2 . . . . . 53 ILE HG12 . 15442 1 607 . 1 1 53 53 ILE HG13 H 1 1.889 0.007 . 2 . . . . . 53 ILE HG13 . 15442 1 608 . 1 1 53 53 ILE HG21 H 1 0.892 0.007 . 1 . . . . . 53 ILE HG21 . 15442 1 609 . 1 1 53 53 ILE HG22 H 1 0.892 0.007 . 1 . . . . . 53 ILE HG22 . 15442 1 610 . 1 1 53 53 ILE HG23 H 1 0.892 0.007 . 1 . . . . . 53 ILE HG23 . 15442 1 611 . 1 1 53 53 ILE C C 13 177.093 0.000 . 1 . . . . . 53 ILE C . 15442 1 612 . 1 1 53 53 ILE CA C 13 66.058 0.028 . 1 . . . . . 53 ILE CA . 15442 1 613 . 1 1 53 53 ILE CB C 13 38.061 0.040 . 1 . . . . . 53 ILE CB . 15442 1 614 . 1 1 53 53 ILE CD1 C 13 13.628 0.041 . 1 . . . . . 53 ILE CD1 . 15442 1 615 . 1 1 53 53 ILE CG1 C 13 30.526 0.033 . 1 . . . . . 53 ILE CG1 . 15442 1 616 . 1 1 53 53 ILE CG2 C 13 16.465 0.059 . 1 . . . . . 53 ILE CG2 . 15442 1 617 . 1 1 53 53 ILE N N 15 118.982 0.046 . 1 . . . . . 53 ILE N . 15442 1 618 . 1 1 54 54 ALA H H 1 7.357 0.010 . 1 . . . . . 54 ALA H . 15442 1 619 . 1 1 54 54 ALA HA H 1 4.063 0.005 . 1 . . . . . 54 ALA HA . 15442 1 620 . 1 1 54 54 ALA HB1 H 1 1.504 0.015 . 1 . . . . . 54 ALA HB1 . 15442 1 621 . 1 1 54 54 ALA HB2 H 1 1.504 0.015 . 1 . . . . . 54 ALA HB2 . 15442 1 622 . 1 1 54 54 ALA HB3 H 1 1.504 0.015 . 1 . . . . . 54 ALA HB3 . 15442 1 623 . 1 1 54 54 ALA C C 13 180.368 0.000 . 1 . . . . . 54 ALA C . 15442 1 624 . 1 1 54 54 ALA CA C 13 54.963 0.073 . 1 . . . . . 54 ALA CA . 15442 1 625 . 1 1 54 54 ALA CB C 13 17.926 0.054 . 1 . . . . . 54 ALA CB . 15442 1 626 . 1 1 54 54 ALA N N 15 119.142 0.028 . 1 . . . . . 54 ALA N . 15442 1 627 . 1 1 55 55 LEU H H 1 7.717 0.010 . 1 . . . . . 55 LEU H . 15442 1 628 . 1 1 55 55 LEU HA H 1 4.144 0.015 . 1 . . . . . 55 LEU HA . 15442 1 629 . 1 1 55 55 LEU HB2 H 1 1.752 0.007 . 1 . . . . . 55 LEU HB2 . 15442 1 630 . 1 1 55 55 LEU HB3 H 1 1.825 0.010 . 2 . . . . . 55 LEU HB3 . 15442 1 631 . 1 1 55 55 LEU HD11 H 1 0.855 0.011 . 2 . . . . . 55 LEU HD11 . 15442 1 632 . 1 1 55 55 LEU HD12 H 1 0.855 0.011 . 2 . . . . . 55 LEU HD12 . 15442 1 633 . 1 1 55 55 LEU HD13 H 1 0.855 0.011 . 2 . . . . . 55 LEU HD13 . 15442 1 634 . 1 1 55 55 LEU HD21 H 1 0.900 0.011 . 2 . . . . . 55 LEU HD21 . 15442 1 635 . 1 1 55 55 LEU HD22 H 1 0.900 0.011 . 2 . . . . . 55 LEU HD22 . 15442 1 636 . 1 1 55 55 LEU HD23 H 1 0.900 0.011 . 2 . . . . . 55 LEU HD23 . 15442 1 637 . 1 1 55 55 LEU C C 13 178.816 0.000 . 1 . . . . . 55 LEU C . 15442 1 638 . 1 1 55 55 LEU CA C 13 57.781 0.055 . 1 . . . . . 55 LEU CA . 15442 1 639 . 1 1 55 55 LEU CB C 13 42.237 0.047 . 1 . . . . . 55 LEU CB . 15442 1 640 . 1 1 55 55 LEU CD1 C 13 23.452 0.000 . 2 . . . . . 55 LEU CD1 . 15442 1 641 . 1 1 55 55 LEU CD2 C 13 24.546 0.048 . 2 . . . . . 55 LEU CD2 . 15442 1 642 . 1 1 55 55 LEU N N 15 118.062 0.041 . 1 . . . . . 55 LEU N . 15442 1 643 . 1 1 56 56 LEU H H 1 8.675 0.012 . 1 . . . . . 56 LEU H . 15442 1 644 . 1 1 56 56 LEU HA H 1 4.031 0.010 . 1 . . . . . 56 LEU HA . 15442 1 645 . 1 1 56 56 LEU HB2 H 1 1.542 0.008 . 2 . . . . . 56 LEU HB2 . 15442 1 646 . 1 1 56 56 LEU HB3 H 1 1.906 0.013 . 2 . . . . . 56 LEU HB3 . 15442 1 647 . 1 1 56 56 LEU HD11 H 1 0.996 0.014 . 2 . . . . . 56 LEU HD11 . 15442 1 648 . 1 1 56 56 LEU HD12 H 1 0.996 0.014 . 2 . . . . . 56 LEU HD12 . 15442 1 649 . 1 1 56 56 LEU HD13 H 1 0.996 0.014 . 2 . . . . . 56 LEU HD13 . 15442 1 650 . 1 1 56 56 LEU HD21 H 1 0.716 0.010 . 2 . . . . . 56 LEU HD21 . 15442 1 651 . 1 1 56 56 LEU HD22 H 1 0.716 0.010 . 2 . . . . . 56 LEU HD22 . 15442 1 652 . 1 1 56 56 LEU HD23 H 1 0.716 0.010 . 2 . . . . . 56 LEU HD23 . 15442 1 653 . 1 1 56 56 LEU HG H 1 1.870 0.012 . 1 . . . . . 56 LEU HG . 15442 1 654 . 1 1 56 56 LEU C C 13 180.755 0.000 . 1 . . . . . 56 LEU C . 15442 1 655 . 1 1 56 56 LEU CA C 13 58.111 0.067 . 1 . . . . . 56 LEU CA . 15442 1 656 . 1 1 56 56 LEU CB C 13 41.494 0.070 . 1 . . . . . 56 LEU CB . 15442 1 657 . 1 1 56 56 LEU CD1 C 13 26.340 0.038 . 2 . . . . . 56 LEU CD1 . 15442 1 658 . 1 1 56 56 LEU CD2 C 13 23.864 0.058 . 2 . . . . . 56 LEU CD2 . 15442 1 659 . 1 1 56 56 LEU CG C 13 27.753 0.045 . 1 . . . . . 56 LEU CG . 15442 1 660 . 1 1 56 56 LEU N N 15 118.376 0.032 . 1 . . . . . 56 LEU N . 15442 1 661 . 1 1 57 57 ARG H H 1 8.335 0.008 . 1 . . . . . 57 ARG H . 15442 1 662 . 1 1 57 57 ARG HA H 1 4.107 0.012 . 1 . . . . . 57 ARG HA . 15442 1 663 . 1 1 57 57 ARG HB2 H 1 1.956 0.016 . 1 . . . . . 57 ARG HB2 . 15442 1 664 . 1 1 57 57 ARG HB3 H 1 1.955 0.017 . 1 . . . . . 57 ARG HB3 . 15442 1 665 . 1 1 57 57 ARG HD2 H 1 3.181 0.006 . 1 . . . . . 57 ARG HD2 . 15442 1 666 . 1 1 57 57 ARG HD3 H 1 3.181 0.006 . 1 . . . . . 57 ARG HD3 . 15442 1 667 . 1 1 57 57 ARG HG2 H 1 1.764 0.000 . 1 . . . . . 57 ARG HG2 . 15442 1 668 . 1 1 57 57 ARG HG3 H 1 1.970 0.004 . 2 . . . . . 57 ARG HG3 . 15442 1 669 . 1 1 57 57 ARG C C 13 178.148 0.000 . 1 . . . . . 57 ARG C . 15442 1 670 . 1 1 57 57 ARG CA C 13 59.094 0.050 . 1 . . . . . 57 ARG CA . 15442 1 671 . 1 1 57 57 ARG CB C 13 30.288 0.031 . 1 . . . . . 57 ARG CB . 15442 1 672 . 1 1 57 57 ARG CD C 13 43.584 0.021 . 1 . . . . . 57 ARG CD . 15442 1 673 . 1 1 57 57 ARG CG C 13 28.161 0.035 . 1 . . . . . 57 ARG CG . 15442 1 674 . 1 1 57 57 ARG N N 15 117.858 0.033 . 1 . . . . . 57 ARG N . 15442 1 675 . 1 1 58 58 GLN H H 1 7.661 0.009 . 1 . . . . . 58 GLN H . 15442 1 676 . 1 1 58 58 GLN HA H 1 4.323 0.006 . 1 . . . . . 58 GLN HA . 15442 1 677 . 1 1 58 58 GLN HB2 H 1 2.381 0.014 . 2 . . . . . 58 GLN HB2 . 15442 1 678 . 1 1 58 58 GLN HB3 H 1 2.550 0.012 . 2 . . . . . 58 GLN HB3 . 15442 1 679 . 1 1 58 58 GLN HE21 H 1 6.760 0.007 . 1 . . . . . 58 GLN HE21 . 15442 1 680 . 1 1 58 58 GLN HE22 H 1 7.184 0.010 . 1 . . . . . 58 GLN HE22 . 15442 1 681 . 1 1 58 58 GLN HG2 H 1 2.514 0.014 . 2 . . . . . 58 GLN HG2 . 15442 1 682 . 1 1 58 58 GLN HG3 H 1 2.673 0.010 . 2 . . . . . 58 GLN HG3 . 15442 1 683 . 1 1 58 58 GLN C C 13 176.214 0.000 . 1 . . . . . 58 GLN C . 15442 1 684 . 1 1 58 58 GLN CA C 13 56.428 0.038 . 1 . . . . . 58 GLN CA . 15442 1 685 . 1 1 58 58 GLN CB C 13 29.077 0.031 . 1 . . . . . 58 GLN CB . 15442 1 686 . 1 1 58 58 GLN CG C 13 34.176 0.033 . 1 . . . . . 58 GLN CG . 15442 1 687 . 1 1 58 58 GLN N N 15 116.341 0.043 . 1 . . . . . 58 GLN N . 15442 1 688 . 1 1 58 58 GLN NE2 N 15 108.822 0.030 . 1 . . . . . 58 GLN NE2 . 15442 1 689 . 1 1 59 59 LEU H H 1 7.631 0.004 . 1 . . . . . 59 LEU H . 15442 1 690 . 1 1 59 59 LEU HA H 1 4.045 0.008 . 1 . . . . . 59 LEU HA . 15442 1 691 . 1 1 59 59 LEU HD11 H 1 0.937 0.016 . 1 . . . . . 59 LEU HD11 . 15442 1 692 . 1 1 59 59 LEU HD12 H 1 0.937 0.016 . 1 . . . . . 59 LEU HD12 . 15442 1 693 . 1 1 59 59 LEU HD13 H 1 0.937 0.016 . 1 . . . . . 59 LEU HD13 . 15442 1 694 . 1 1 59 59 LEU C C 13 176.906 0.000 . 1 . . . . . 59 LEU C . 15442 1 695 . 1 1 59 59 LEU CA C 13 54.213 0.086 . 1 . . . . . 59 LEU CA . 15442 1 696 . 1 1 59 59 LEU CB C 13 41.280 0.041 . 1 . . . . . 59 LEU CB . 15442 1 697 . 1 1 59 59 LEU CD1 C 13 25.979 0.065 . 1 . . . . . 59 LEU CD1 . 15442 1 698 . 1 1 59 59 LEU N N 15 118.795 0.035 . 1 . . . . . 59 LEU N . 15442 1 699 . 1 1 60 60 GLN H H 1 7.534 0.013 . 1 . . . . . 60 GLN H . 15442 1 700 . 1 1 60 60 GLN HA H 1 4.700 0.011 . 1 . . . . . 60 GLN HA . 15442 1 701 . 1 1 60 60 GLN HB2 H 1 1.986 0.012 . 2 . . . . . 60 GLN HB2 . 15442 1 702 . 1 1 60 60 GLN HB3 H 1 2.163 0.012 . 2 . . . . . 60 GLN HB3 . 15442 1 703 . 1 1 60 60 GLN HE21 H 1 6.977 0.012 . 1 . . . . . 60 GLN HE21 . 15442 1 704 . 1 1 60 60 GLN HE22 H 1 7.577 0.006 . 1 . . . . . 60 GLN HE22 . 15442 1 705 . 1 1 60 60 GLN HG2 H 1 2.476 0.007 . 1 . . . . . 60 GLN HG2 . 15442 1 706 . 1 1 60 60 GLN HG3 H 1 2.476 0.007 . 1 . . . . . 60 GLN HG3 . 15442 1 707 . 1 1 60 60 GLN CA C 13 53.279 0.048 . 1 . . . . . 60 GLN CA . 15442 1 708 . 1 1 60 60 GLN CB C 13 29.218 0.042 . 1 . . . . . 60 GLN CB . 15442 1 709 . 1 1 60 60 GLN CG C 13 33.290 0.034 . 1 . . . . . 60 GLN CG . 15442 1 710 . 1 1 60 60 GLN N N 15 116.771 0.025 . 1 . . . . . 60 GLN N . 15442 1 711 . 1 1 60 60 GLN NE2 N 15 111.087 0.030 . 1 . . . . . 60 GLN NE2 . 15442 1 712 . 1 1 61 61 PRO HD2 H 1 3.563 0.007 . 2 . . . . . 61 PRO HD2 . 15442 1 713 . 1 1 61 61 PRO HD3 H 1 3.573 0.016 . 2 . . . . . 61 PRO HD3 . 15442 1 714 . 1 1 61 61 PRO HG2 H 1 1.594 0.004 . 2 . . . . . 61 PRO HG2 . 15442 1 715 . 1 1 61 61 PRO HG3 H 1 1.840 0.005 . 2 . . . . . 61 PRO HG3 . 15442 1 716 . 1 1 61 61 PRO CD C 13 50.075 0.051 . 1 . . . . . 61 PRO CD . 15442 1 717 . 1 1 61 61 PRO CG C 13 26.914 0.001 . 1 . . . . . 61 PRO CG . 15442 1 718 . 1 1 62 62 SER H H 1 8.567 0.000 . 1 . . . . . 62 SER H . 15442 1 719 . 1 1 62 62 SER HA H 1 4.414 0.004 . 1 . . . . . 62 SER HA . 15442 1 720 . 1 1 62 62 SER HB2 H 1 3.719 0.004 . 2 . . . . . 62 SER HB2 . 15442 1 721 . 1 1 62 62 SER HB3 H 1 3.815 0.010 . 2 . . . . . 62 SER HB3 . 15442 1 722 . 1 1 62 62 SER CA C 13 57.515 0.057 . 1 . . . . . 62 SER CA . 15442 1 723 . 1 1 62 62 SER CB C 13 63.765 0.033 . 1 . . . . . 62 SER CB . 15442 1 724 . 1 1 63 63 SER HA H 1 4.469 0.026 . 1 . . . . . 63 SER HA . 15442 1 725 . 1 1 63 63 SER HB2 H 1 3.936 0.005 . 1 . . . . . 63 SER HB2 . 15442 1 726 . 1 1 63 63 SER HB3 H 1 3.936 0.005 . 1 . . . . . 63 SER HB3 . 15442 1 727 . 1 1 63 63 SER CA C 13 58.694 0.075 . 1 . . . . . 63 SER CA . 15442 1 728 . 1 1 63 63 SER CB C 13 63.466 0.007 . 1 . . . . . 63 SER CB . 15442 1 729 . 1 1 64 64 GLN H H 1 8.287 0.020 . 1 . . . . . 64 GLN H . 15442 1 730 . 1 1 64 64 GLN HA H 1 4.406 0.008 . 1 . . . . . 64 GLN HA . 15442 1 731 . 1 1 64 64 GLN HB2 H 1 1.988 0.011 . 2 . . . . . 64 GLN HB2 . 15442 1 732 . 1 1 64 64 GLN HB3 H 1 2.184 0.012 . 2 . . . . . 64 GLN HB3 . 15442 1 733 . 1 1 64 64 GLN HE21 H 1 6.838 0.002 . 1 . . . . . 64 GLN HE21 . 15442 1 734 . 1 1 64 64 GLN HE22 H 1 7.498 0.002 . 1 . . . . . 64 GLN HE22 . 15442 1 735 . 1 1 64 64 GLN HG2 H 1 2.375 0.007 . 1 . . . . . 64 GLN HG2 . 15442 1 736 . 1 1 64 64 GLN HG3 H 1 2.375 0.007 . 1 . . . . . 64 GLN HG3 . 15442 1 737 . 1 1 64 64 GLN C C 13 176.355 0.000 . 1 . . . . . 64 GLN C . 15442 1 738 . 1 1 64 64 GLN CA C 13 55.850 0.061 . 1 . . . . . 64 GLN CA . 15442 1 739 . 1 1 64 64 GLN CB C 13 29.308 0.044 . 1 . . . . . 64 GLN CB . 15442 1 740 . 1 1 64 64 GLN CG C 13 33.705 0.027 . 1 . . . . . 64 GLN CG . 15442 1 741 . 1 1 64 64 GLN N N 15 120.666 0.047 . 1 . . . . . 64 GLN N . 15442 1 742 . 1 1 64 64 GLN NE2 N 15 111.747 0.032 . 1 . . . . . 64 GLN NE2 . 15442 1 743 . 1 1 65 65 GLY H H 1 8.277 0.014 . 1 . . . . . 65 GLY H . 15442 1 744 . 1 1 65 65 GLY HA2 H 1 3.996 0.010 . 2 . . . . . 65 GLY HA2 . 15442 1 745 . 1 1 65 65 GLY HA3 H 1 4.074 0.000 . 2 . . . . . 65 GLY HA3 . 15442 1 746 . 1 1 65 65 GLY C C 13 174.438 0.000 . 1 . . . . . 65 GLY C . 15442 1 747 . 1 1 65 65 GLY CA C 13 45.182 0.000 . 1 . . . . . 65 GLY CA . 15442 1 748 . 1 1 65 65 GLY N N 15 108.814 0.031 . 1 . . . . . 65 GLY N . 15442 1 749 . 1 1 66 66 GLY H H 1 8.265 0.004 . 1 . . . . . 66 GLY H . 15442 1 750 . 1 1 66 66 GLY HA2 H 1 3.973 0.014 . 2 . . . . . 66 GLY HA2 . 15442 1 751 . 1 1 66 66 GLY HA3 H 1 4.077 0.005 . 2 . . . . . 66 GLY HA3 . 15442 1 752 . 1 1 66 66 GLY C C 13 174.056 0.000 . 1 . . . . . 66 GLY C . 15442 1 753 . 1 1 66 66 GLY CA C 13 45.131 0.048 . 1 . . . . . 66 GLY CA . 15442 1 754 . 1 1 66 66 GLY N N 15 107.825 0.037 . 1 . . . . . 66 GLY N . 15442 1 755 . 1 1 67 67 SER H H 1 8.253 0.004 . 1 . . . . . 67 SER H . 15442 1 756 . 1 1 67 67 SER HA H 1 4.534 0.005 . 1 . . . . . 67 SER HA . 15442 1 757 . 1 1 67 67 SER HB2 H 1 3.609 0.022 . 2 . . . . . 67 SER HB2 . 15442 1 758 . 1 1 67 67 SER HB3 H 1 3.765 0.004 . 2 . . . . . 67 SER HB3 . 15442 1 759 . 1 1 67 67 SER C C 13 174.132 0.000 . 1 . . . . . 67 SER C . 15442 1 760 . 1 1 67 67 SER CA C 13 57.922 0.050 . 1 . . . . . 67 SER CA . 15442 1 761 . 1 1 67 67 SER CB C 13 64.084 0.037 . 1 . . . . . 67 SER CB . 15442 1 762 . 1 1 67 67 SER N N 15 115.544 0.051 . 1 . . . . . 67 SER N . 15442 1 763 . 1 1 68 68 LEU H H 1 8.342 0.004 . 1 . . . . . 68 LEU H . 15442 1 764 . 1 1 68 68 LEU HA H 1 4.390 0.021 . 1 . . . . . 68 LEU HA . 15442 1 765 . 1 1 68 68 LEU HB2 H 1 1.619 0.007 . 1 . . . . . 68 LEU HB2 . 15442 1 766 . 1 1 68 68 LEU HB3 H 1 1.619 0.007 . 1 . . . . . 68 LEU HB3 . 15442 1 767 . 1 1 68 68 LEU HD11 H 1 0.868 0.013 . 2 . . . . . 68 LEU HD11 . 15442 1 768 . 1 1 68 68 LEU HD12 H 1 0.868 0.013 . 2 . . . . . 68 LEU HD12 . 15442 1 769 . 1 1 68 68 LEU HD13 H 1 0.868 0.013 . 2 . . . . . 68 LEU HD13 . 15442 1 770 . 1 1 68 68 LEU HD21 H 1 0.898 0.005 . 2 . . . . . 68 LEU HD21 . 15442 1 771 . 1 1 68 68 LEU HD22 H 1 0.898 0.005 . 2 . . . . . 68 LEU HD22 . 15442 1 772 . 1 1 68 68 LEU HD23 H 1 0.898 0.005 . 2 . . . . . 68 LEU HD23 . 15442 1 773 . 1 1 68 68 LEU HG H 1 1.898 0.000 . 1 . . . . . 68 LEU HG . 15442 1 774 . 1 1 68 68 LEU C C 13 177.083 0.000 . 1 . . . . . 68 LEU C . 15442 1 775 . 1 1 68 68 LEU CA C 13 55.077 0.022 . 1 . . . . . 68 LEU CA . 15442 1 776 . 1 1 68 68 LEU CB C 13 42.279 0.046 . 1 . . . . . 68 LEU CB . 15442 1 777 . 1 1 68 68 LEU CD1 C 13 23.613 0.030 . 2 . . . . . 68 LEU CD1 . 15442 1 778 . 1 1 68 68 LEU CD2 C 13 24.743 0.014 . 2 . . . . . 68 LEU CD2 . 15442 1 779 . 1 1 68 68 LEU CG C 13 27.137 0.022 . 1 . . . . . 68 LEU CG . 15442 1 780 . 1 1 68 68 LEU N N 15 123.250 0.041 . 1 . . . . . 68 LEU N . 15442 1 781 . 1 1 69 69 LEU H H 1 8.172 0.006 . 1 . . . . . 69 LEU H . 15442 1 782 . 1 1 69 69 LEU HA H 1 4.402 0.004 . 1 . . . . . 69 LEU HA . 15442 1 783 . 1 1 69 69 LEU HB2 H 1 1.574 0.032 . 1 . . . . . 69 LEU HB2 . 15442 1 784 . 1 1 69 69 LEU HB3 H 1 1.597 0.010 . 1 . . . . . 69 LEU HB3 . 15442 1 785 . 1 1 69 69 LEU HD11 H 1 0.847 0.016 . 2 . . . . . 69 LEU HD11 . 15442 1 786 . 1 1 69 69 LEU HD12 H 1 0.847 0.016 . 2 . . . . . 69 LEU HD12 . 15442 1 787 . 1 1 69 69 LEU HD13 H 1 0.847 0.016 . 2 . . . . . 69 LEU HD13 . 15442 1 788 . 1 1 69 69 LEU HD21 H 1 0.865 0.002 . 2 . . . . . 69 LEU HD21 . 15442 1 789 . 1 1 69 69 LEU HD22 H 1 0.865 0.002 . 2 . . . . . 69 LEU HD22 . 15442 1 790 . 1 1 69 69 LEU HD23 H 1 0.865 0.002 . 2 . . . . . 69 LEU HD23 . 15442 1 791 . 1 1 69 69 LEU HG H 1 1.601 0.000 . 1 . . . . . 69 LEU HG . 15442 1 792 . 1 1 69 69 LEU C C 13 176.310 0.000 . 1 . . . . . 69 LEU C . 15442 1 793 . 1 1 69 69 LEU CA C 13 54.705 0.069 . 1 . . . . . 69 LEU CA . 15442 1 794 . 1 1 69 69 LEU CB C 13 42.239 0.037 . 1 . . . . . 69 LEU CB . 15442 1 795 . 1 1 69 69 LEU CD1 C 13 23.849 0.009 . 2 . . . . . 69 LEU CD1 . 15442 1 796 . 1 1 69 69 LEU CD2 C 13 24.820 0.006 . 2 . . . . . 69 LEU CD2 . 15442 1 797 . 1 1 69 69 LEU CG C 13 27.126 0.056 . 1 . . . . . 69 LEU CG . 15442 1 798 . 1 1 69 69 LEU N N 15 122.236 0.045 . 1 . . . . . 69 LEU N . 15442 1 799 . 1 1 70 70 ALA H H 1 8.155 0.006 . 1 . . . . . 70 ALA H . 15442 1 800 . 1 1 70 70 ALA HA H 1 4.608 0.005 . 1 . . . . . 70 ALA HA . 15442 1 801 . 1 1 70 70 ALA HB1 H 1 1.376 0.009 . 1 . . . . . 70 ALA HB1 . 15442 1 802 . 1 1 70 70 ALA HB2 H 1 1.376 0.009 . 1 . . . . . 70 ALA HB2 . 15442 1 803 . 1 1 70 70 ALA HB3 H 1 1.376 0.009 . 1 . . . . . 70 ALA HB3 . 15442 1 804 . 1 1 70 70 ALA CA C 13 50.200 0.035 . 1 . . . . . 70 ALA CA . 15442 1 805 . 1 1 70 70 ALA CB C 13 18.330 0.037 . 1 . . . . . 70 ALA CB . 15442 1 806 . 1 1 70 70 ALA N N 15 125.565 0.033 . 1 . . . . . 70 ALA N . 15442 1 807 . 1 1 71 71 PRO HA H 1 4.475 0.009 . 1 . . . . . 71 PRO HA . 15442 1 808 . 1 1 71 71 PRO HB2 H 1 1.941 0.010 . 2 . . . . . 71 PRO HB2 . 15442 1 809 . 1 1 71 71 PRO HB3 H 1 2.293 0.007 . 2 . . . . . 71 PRO HB3 . 15442 1 810 . 1 1 71 71 PRO HD2 H 1 3.662 0.011 . 2 . . . . . 71 PRO HD2 . 15442 1 811 . 1 1 71 71 PRO HD3 H 1 3.721 0.030 . 2 . . . . . 71 PRO HD3 . 15442 1 812 . 1 1 71 71 PRO C C 13 176.832 0.000 . 1 . . . . . 71 PRO C . 15442 1 813 . 1 1 71 71 PRO CA C 13 62.926 0.067 . 1 . . . . . 71 PRO CA . 15442 1 814 . 1 1 71 71 PRO CB C 13 31.828 0.068 . 1 . . . . . 71 PRO CB . 15442 1 815 . 1 1 71 71 PRO CD C 13 50.235 0.054 . 1 . . . . . 71 PRO CD . 15442 1 816 . 1 1 72 72 VAL H H 1 8.091 0.005 . 1 . . . . . 72 VAL H . 15442 1 817 . 1 1 72 72 VAL HA H 1 4.114 0.005 . 1 . . . . . 72 VAL HA . 15442 1 818 . 1 1 72 72 VAL HB H 1 2.069 0.018 . 1 . . . . . 72 VAL HB . 15442 1 819 . 1 1 72 72 VAL HG11 H 1 0.974 0.010 . 2 . . . . . 72 VAL HG11 . 15442 1 820 . 1 1 72 72 VAL HG12 H 1 0.974 0.010 . 2 . . . . . 72 VAL HG12 . 15442 1 821 . 1 1 72 72 VAL HG13 H 1 0.974 0.010 . 2 . . . . . 72 VAL HG13 . 15442 1 822 . 1 1 72 72 VAL HG21 H 1 0.972 0.012 . 2 . . . . . 72 VAL HG21 . 15442 1 823 . 1 1 72 72 VAL HG22 H 1 0.972 0.012 . 2 . . . . . 72 VAL HG22 . 15442 1 824 . 1 1 72 72 VAL HG23 H 1 0.972 0.012 . 2 . . . . . 72 VAL HG23 . 15442 1 825 . 1 1 72 72 VAL C C 13 175.809 0.000 . 1 . . . . . 72 VAL C . 15442 1 826 . 1 1 72 72 VAL CA C 13 61.931 0.042 . 1 . . . . . 72 VAL CA . 15442 1 827 . 1 1 72 72 VAL CB C 13 32.780 0.045 . 1 . . . . . 72 VAL CB . 15442 1 828 . 1 1 72 72 VAL CG1 C 13 20.689 0.049 . 2 . . . . . 72 VAL CG1 . 15442 1 829 . 1 1 72 72 VAL CG2 C 13 20.779 0.012 . 1 . . . . . 72 VAL CG2 . 15442 1 830 . 1 1 72 72 VAL N N 15 119.209 0.052 . 1 . . . . . 72 VAL N . 15442 1 831 . 1 1 73 73 ALA H H 1 8.328 0.006 . 1 . . . . . 73 ALA H . 15442 1 832 . 1 1 73 73 ALA HA H 1 4.390 0.006 . 1 . . . . . 73 ALA HA . 15442 1 833 . 1 1 73 73 ALA HB1 H 1 1.418 0.003 . 1 . . . . . 73 ALA HB1 . 15442 1 834 . 1 1 73 73 ALA HB2 H 1 1.418 0.003 . 1 . . . . . 73 ALA HB2 . 15442 1 835 . 1 1 73 73 ALA HB3 H 1 1.418 0.003 . 1 . . . . . 73 ALA HB3 . 15442 1 836 . 1 1 73 73 ALA C C 13 177.514 0.000 . 1 . . . . . 73 ALA C . 15442 1 837 . 1 1 73 73 ALA CA C 13 52.105 0.045 . 1 . . . . . 73 ALA CA . 15442 1 838 . 1 1 73 73 ALA CB C 13 19.269 0.067 . 1 . . . . . 73 ALA CB . 15442 1 839 . 1 1 73 73 ALA N N 15 127.159 0.078 . 1 . . . . . 73 ALA N . 15442 1 840 . 1 1 74 74 ARG H H 1 8.391 0.003 . 1 . . . . . 74 ARG H . 15442 1 841 . 1 1 74 74 ARG HA H 1 4.394 0.006 . 1 . . . . . 74 ARG HA . 15442 1 842 . 1 1 74 74 ARG HB2 H 1 1.784 0.020 . 2 . . . . . 74 ARG HB2 . 15442 1 843 . 1 1 74 74 ARG HB3 H 1 1.925 0.007 . 2 . . . . . 74 ARG HB3 . 15442 1 844 . 1 1 74 74 ARG HD2 H 1 3.222 0.013 . 1 . . . . . 74 ARG HD2 . 15442 1 845 . 1 1 74 74 ARG HD3 H 1 3.222 0.013 . 1 . . . . . 74 ARG HD3 . 15442 1 846 . 1 1 74 74 ARG HG2 H 1 1.671 0.000 . 1 . . . . . 74 ARG HG2 . 15442 1 847 . 1 1 74 74 ARG HG3 H 1 1.671 0.000 . 1 . . . . . 74 ARG HG3 . 15442 1 848 . 1 1 74 74 ARG C C 13 175.100 0.000 . 1 . . . . . 74 ARG C . 15442 1 849 . 1 1 74 74 ARG CA C 13 55.775 0.041 . 1 . . . . . 74 ARG CA . 15442 1 850 . 1 1 74 74 ARG CB C 13 31.071 0.072 . 1 . . . . . 74 ARG CB . 15442 1 851 . 1 1 74 74 ARG CD C 13 43.250 0.000 . 1 . . . . . 74 ARG CD . 15442 1 852 . 1 1 74 74 ARG N N 15 120.088 0.043 . 1 . . . . . 74 ARG N . 15442 1 853 . 1 1 75 75 ASN H H 1 8.052 0.009 . 1 . . . . . 75 ASN H . 15442 1 854 . 1 1 75 75 ASN HA H 1 4.528 0.011 . 1 . . . . . 75 ASN HA . 15442 1 855 . 1 1 75 75 ASN HB2 H 1 2.809 0.020 . 1 . . . . . 75 ASN HB2 . 15442 1 856 . 1 1 75 75 ASN HB3 H 1 2.809 0.020 . 1 . . . . . 75 ASN HB3 . 15442 1 857 . 1 1 75 75 ASN HD21 H 1 6.939 0.004 . 1 . . . . . 75 ASN HD21 . 15442 1 858 . 1 1 75 75 ASN HD22 H 1 7.614 0.003 . 1 . . . . . 75 ASN HD22 . 15442 1 859 . 1 1 75 75 ASN C C 13 176.356 0.000 . 1 . . . . . 75 ASN C . 15442 1 860 . 1 1 75 75 ASN CA C 13 54.601 0.023 . 1 . . . . . 75 ASN CA . 15442 1 861 . 1 1 75 75 ASN CB C 13 40.780 0.021 . 1 . . . . . 75 ASN CB . 15442 1 862 . 1 1 75 75 ASN CG C 13 177.100 0.008 . 1 . . . . . 75 ASN CG . 15442 1 863 . 1 1 75 75 ASN N N 15 124.928 0.037 . 1 . . . . . 75 ASN N . 15442 1 864 . 1 1 75 75 ASN ND2 N 15 112.400 0.032 . 1 . . . . . 75 ASN ND2 . 15442 1 865 . 1 1 76 76 GLY H H 1 8.191 0.014 . 1 . . . . . 76 GLY H . 15442 1 866 . 1 1 76 76 GLY HA2 H 1 3.749 0.012 . 2 . . . . . 76 GLY HA2 . 15442 1 867 . 1 1 76 76 GLY HA3 H 1 3.939 0.000 . 1 . . . . . 76 GLY HA3 . 15442 1 868 . 1 1 76 76 GLY C C 13 173.445 0.000 . 1 . . . . . 76 GLY C . 15442 1 869 . 1 1 76 76 GLY CA C 13 45.375 0.047 . 1 . . . . . 76 GLY CA . 15442 1 870 . 1 1 76 76 GLY N N 15 113.019 0.044 . 1 . . . . . 76 GLY N . 15442 1 871 . 1 1 77 77 ARG H H 1 8.130 0.005 . 1 . . . . . 77 ARG H . 15442 1 872 . 1 1 77 77 ARG HA H 1 4.552 0.004 . 1 . . . . . 77 ARG HA . 15442 1 873 . 1 1 77 77 ARG HB2 H 1 1.835 0.008 . 1 . . . . . 77 ARG HB2 . 15442 1 874 . 1 1 77 77 ARG HB3 H 1 1.835 0.008 . 1 . . . . . 77 ARG HB3 . 15442 1 875 . 1 1 77 77 ARG HD2 H 1 3.200 0.006 . 1 . . . . . 77 ARG HD2 . 15442 1 876 . 1 1 77 77 ARG HD3 H 1 3.200 0.006 . 1 . . . . . 77 ARG HD3 . 15442 1 877 . 1 1 77 77 ARG HG2 H 1 1.624 0.009 . 1 . . . . . 77 ARG HG2 . 15442 1 878 . 1 1 77 77 ARG HG3 H 1 1.624 0.009 . 1 . . . . . 77 ARG HG3 . 15442 1 879 . 1 1 77 77 ARG C C 13 175.109 0.000 . 1 . . . . . 77 ARG C . 15442 1 880 . 1 1 77 77 ARG CA C 13 55.590 0.038 . 1 . . . . . 77 ARG CA . 15442 1 881 . 1 1 77 77 ARG CB C 13 31.213 0.046 . 1 . . . . . 77 ARG CB . 15442 1 882 . 1 1 77 77 ARG N N 15 120.343 0.040 . 1 . . . . . 77 ARG N . 15442 1 883 . 1 1 78 78 LEU H H 1 8.057 0.004 . 1 . . . . . 78 LEU H . 15442 1 884 . 1 1 78 78 LEU HA H 1 4.282 0.016 . 1 . . . . . 78 LEU HA . 15442 1 885 . 1 1 78 78 LEU HB2 H 1 1.600 0.009 . 1 . . . . . 78 LEU HB2 . 15442 1 886 . 1 1 78 78 LEU HB3 H 1 1.600 0.009 . 1 . . . . . 78 LEU HB3 . 15442 1 887 . 1 1 78 78 LEU HD11 H 1 0.885 0.012 . 1 . . . . . 78 LEU HD11 . 15442 1 888 . 1 1 78 78 LEU HD12 H 1 0.885 0.012 . 1 . . . . . 78 LEU HD12 . 15442 1 889 . 1 1 78 78 LEU HD13 H 1 0.885 0.012 . 1 . . . . . 78 LEU HD13 . 15442 1 890 . 1 1 78 78 LEU HD21 H 1 0.885 0.012 . 1 . . . . . 78 LEU HD21 . 15442 1 891 . 1 1 78 78 LEU HD22 H 1 0.885 0.012 . 1 . . . . . 78 LEU HD22 . 15442 1 892 . 1 1 78 78 LEU HD23 H 1 0.885 0.012 . 1 . . . . . 78 LEU HD23 . 15442 1 893 . 1 1 78 78 LEU CA C 13 56.439 0.057 . 1 . . . . . 78 LEU CA . 15442 1 894 . 1 1 78 78 LEU CB C 13 43.715 0.049 . 1 . . . . . 78 LEU CB . 15442 1 895 . 1 1 78 78 LEU CD1 C 13 23.634 0.037 . 2 . . . . . 78 LEU CD1 . 15442 1 896 . 1 1 78 78 LEU CD2 C 13 25.401 0.017 . 2 . . . . . 78 LEU CD2 . 15442 1 897 . 1 1 78 78 LEU CG C 13 27.416 0.000 . 1 . . . . . 78 LEU CG . 15442 1 898 . 1 1 78 78 LEU N N 15 128.622 0.037 . 1 . . . . . 78 LEU N . 15442 1 stop_ save_