data_4663 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4663 _Entry.Title ; Rotamer Strain as a Determinant of Protein Structural Specificity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-02-03 _Entry.Accession_date 2000-02-03 _Entry.Last_release_date 2000-06-16 _Entry.Original_release_date 2000-06-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 G. Lazar . A. . 4663 2 E. Johnson . C. . 4663 3 J. Desjarlais . R. . 4663 4 T. Handel . M. . 4663 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4663 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 273 4663 '15N chemical shifts' 84 4663 '1H chemical shifts' 571 4663 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 . . 2000-06-16 2000-02-03 original author . 4663 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1C3T 'BMRB Entry Tracking System' 4663 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4663 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20095836 _Citation.DOI . _Citation.PubMed_ID 10631975 _Citation.Full_citation . _Citation.Title 'Rotamer Strain as a Determinant of Protein Structural Specificity' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2598 _Citation.Page_last 2610 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Lazar . A. . 4663 1 2 E. Johnson . C. . 4663 1 3 J. Desjarlais . R. . 4663 1 4 T. Handel . M. . 4663 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'de novo protein' 4663 1 'hydrophobic core' 4663 1 Packing 4663 1 'protein design' 4663 1 roc 4663 1 Rotamers 4663 1 Ubiquitin 4663 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Ub1D8 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Ub1D8 _Assembly.Entry_ID 4663 _Assembly.ID 1 _Assembly.Name 'protein (1D8 UBIQUITIN) mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4663 1 stop_ 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 1D8-UBIQUITIN 1 $Ub1D8 . . . native . . . . . 4663 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1C3T . 'A Chain A, Rotamer Strain As A Determinant Of Protein Structural Specificity' . . . . 4663 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'protein (1D8 UBIQUITIN) mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I)' system 4663 1 Ub1D8 abbreviation 4663 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ub1D8 _Entity.Sf_category entity _Entity.Sf_framecode Ub1D8 _Entity.Entry_ID 4663 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PROTEIN (1D8 UBIQUITIN)' _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 ; MQLFVKTLTGKTLTVELEPS DTVENLKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN LQKESTIHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1C3T . "Rotamer Strain As A Determinant Of Protein Structural Specificity" . . . . . 100.00 76 100.00 100.00 1.15e-45 . . . . 4663 1 2 no GB AHB33736 . "ubiquitin, partial [Isochrysis zhanjiangensis]" . . . . . 50.00 38 97.37 100.00 5.51e-17 . . . . 4663 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I)' variant 4663 1 'PROTEIN (1D8 UBIQUITIN)' common 4663 1 Ub1D8 abbreviation 4663 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4663 1 2 . GLN . 4663 1 3 . LEU . 4663 1 4 . PHE . 4663 1 5 . VAL . 4663 1 6 . LYS . 4663 1 7 . THR . 4663 1 8 . LEU . 4663 1 9 . THR . 4663 1 10 . GLY . 4663 1 11 . LYS . 4663 1 12 . THR . 4663 1 13 . LEU . 4663 1 14 . THR . 4663 1 15 . VAL . 4663 1 16 . GLU . 4663 1 17 . LEU . 4663 1 18 . GLU . 4663 1 19 . PRO . 4663 1 20 . SER . 4663 1 21 . ASP . 4663 1 22 . THR . 4663 1 23 . VAL . 4663 1 24 . GLU . 4663 1 25 . ASN . 4663 1 26 . LEU . 4663 1 27 . LYS . 4663 1 28 . ALA . 4663 1 29 . LYS . 4663 1 30 . ILE . 4663 1 31 . GLN . 4663 1 32 . ASP . 4663 1 33 . LYS . 4663 1 34 . GLU . 4663 1 35 . GLY . 4663 1 36 . ILE . 4663 1 37 . PRO . 4663 1 38 . PRO . 4663 1 39 . ASP . 4663 1 40 . GLN . 4663 1 41 . GLN . 4663 1 42 . ARG . 4663 1 43 . LEU . 4663 1 44 . ILE . 4663 1 45 . PHE . 4663 1 46 . ALA . 4663 1 47 . GLY . 4663 1 48 . LYS . 4663 1 49 . GLN . 4663 1 50 . LEU . 4663 1 51 . GLU . 4663 1 52 . ASP . 4663 1 53 . GLY . 4663 1 54 . ARG . 4663 1 55 . THR . 4663 1 56 . LEU . 4663 1 57 . SER . 4663 1 58 . ASP . 4663 1 59 . TYR . 4663 1 60 . ASN . 4663 1 61 . LEU . 4663 1 62 . GLN . 4663 1 63 . LYS . 4663 1 64 . GLU . 4663 1 65 . SER . 4663 1 66 . THR . 4663 1 67 . ILE . 4663 1 68 . HIS . 4663 1 69 . LEU . 4663 1 70 . VAL . 4663 1 71 . LEU . 4663 1 72 . ARG . 4663 1 73 . LEU . 4663 1 74 . ARG . 4663 1 75 . GLY . 4663 1 76 . GLY . 4663 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4663 1 . GLN 2 2 4663 1 . LEU 3 3 4663 1 . PHE 4 4 4663 1 . VAL 5 5 4663 1 . LYS 6 6 4663 1 . THR 7 7 4663 1 . LEU 8 8 4663 1 . THR 9 9 4663 1 . GLY 10 10 4663 1 . LYS 11 11 4663 1 . THR 12 12 4663 1 . LEU 13 13 4663 1 . THR 14 14 4663 1 . VAL 15 15 4663 1 . GLU 16 16 4663 1 . LEU 17 17 4663 1 . GLU 18 18 4663 1 . PRO 19 19 4663 1 . SER 20 20 4663 1 . ASP 21 21 4663 1 . THR 22 22 4663 1 . VAL 23 23 4663 1 . GLU 24 24 4663 1 . ASN 25 25 4663 1 . LEU 26 26 4663 1 . LYS 27 27 4663 1 . ALA 28 28 4663 1 . LYS 29 29 4663 1 . ILE 30 30 4663 1 . GLN 31 31 4663 1 . ASP 32 32 4663 1 . LYS 33 33 4663 1 . GLU 34 34 4663 1 . GLY 35 35 4663 1 . ILE 36 36 4663 1 . PRO 37 37 4663 1 . PRO 38 38 4663 1 . ASP 39 39 4663 1 . GLN 40 40 4663 1 . GLN 41 41 4663 1 . ARG 42 42 4663 1 . LEU 43 43 4663 1 . ILE 44 44 4663 1 . PHE 45 45 4663 1 . ALA 46 46 4663 1 . GLY 47 47 4663 1 . LYS 48 48 4663 1 . GLN 49 49 4663 1 . LEU 50 50 4663 1 . GLU 51 51 4663 1 . ASP 52 52 4663 1 . GLY 53 53 4663 1 . ARG 54 54 4663 1 . THR 55 55 4663 1 . LEU 56 56 4663 1 . SER 57 57 4663 1 . ASP 58 58 4663 1 . TYR 59 59 4663 1 . ASN 60 60 4663 1 . LEU 61 61 4663 1 . GLN 62 62 4663 1 . LYS 63 63 4663 1 . GLU 64 64 4663 1 . SER 65 65 4663 1 . THR 66 66 4663 1 . ILE 67 67 4663 1 . HIS 68 68 4663 1 . LEU 69 69 4663 1 . VAL 70 70 4663 1 . LEU 71 71 4663 1 . ARG 72 72 4663 1 . LEU 73 73 4663 1 . ARG 74 74 4663 1 . GLY 75 75 4663 1 . GLY 76 76 4663 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 4663 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Ub1D8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . engineered . . 4663 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 4663 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Ub1D8 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4663 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4663 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PROTEIN (1D8 UBIQUITIN)' '[U-13C; U-15N]' . . 1 $Ub1D8 . . 2 . . mM . . . . 4663 1 2 'sodium acetate D3' . . . . . . . 25 . . mM . . . . 4663 1 3 'sodium azide' . . . . . . . 0.02 . . % . . . . 4663 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4663 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 4663 1 pH 5.80 0.1 pH 4663 1 temperature 303 1 K 4663 1 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 4663 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4663 _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 DMX . 600 . . . 4663 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 4663 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 2 '3D 13C NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 3 '4D 13C/13C NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 4 '2D JCCOC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 5 '2D JCNC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 6 '3D LRCC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 7 '3D HACAHB AND HNHA' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 8 HNHB . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 9 'H/D EXCHANGE FOR H-BONDS' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4663 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4663 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4663 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4663 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4663 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4663 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_one . 4663 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 54.50 0.020 . 1 . . . . . . . . 4663 1 2 . 1 1 1 1 MET HA H 1 4.09 0.009 . 1 . . . . . . . . 4663 1 3 . 1 1 1 1 MET CB C 13 33.40 0.020 . 1 . . . . . . . . 4663 1 4 . 1 1 1 1 MET HB3 H 1 2.13 0.002 . 1 . . . . . . . . 4663 1 5 . 1 1 1 1 MET HB2 H 1 1.99 0.003 . 1 . . . . . . . . 4663 1 6 . 1 1 1 1 MET CG C 13 30.00 0.010 . 1 . . . . . . . . 4663 1 7 . 1 1 1 1 MET HG3 H 1 2.52 0.003 . 1 . . . . . . . . 4663 1 8 . 1 1 1 1 MET HG2 H 1 2.17 0.003 . 1 . . . . . . . . 4663 1 9 . 1 1 1 1 MET CE C 13 17.30 0.000 . 1 . . . . . . . . 4663 1 10 . 1 1 1 1 MET HE1 H 1 1.67 0.000 . 1 . . . . . . . . 4663 1 11 . 1 1 1 1 MET HE2 H 1 1.67 0.000 . 1 . . . . . . . . 4663 1 12 . 1 1 1 1 MET HE3 H 1 1.67 0.000 . 1 . . . . . . . . 4663 1 13 . 1 1 2 2 GLN N N 15 124.00 0.020 . 1 . . . . . . . . 4663 1 14 . 1 1 2 2 GLN H H 1 8.74 0.003 . 1 . . . . . . . . 4663 1 15 . 1 1 2 2 GLN CA C 13 55.90 0.020 . 1 . . . . . . . . 4663 1 16 . 1 1 2 2 GLN HA H 1 4.66 0.004 . 1 . . . . . . . . 4663 1 17 . 1 1 2 2 GLN CB C 13 30.00 0.020 . 1 . . . . . . . . 4663 1 18 . 1 1 2 2 GLN HB3 H 1 1.89 0.003 . 1 . . . . . . . . 4663 1 19 . 1 1 2 2 GLN HB2 H 1 1.73 0.003 . 1 . . . . . . . . 4663 1 20 . 1 1 2 2 GLN CG C 13 34.60 0.030 . 1 . . . . . . . . 4663 1 21 . 1 1 2 2 GLN HG3 H 1 2.17 0.003 . 1 . . . . . . . . 4663 1 22 . 1 1 2 2 GLN HG2 H 1 1.83 0.004 . 1 . . . . . . . . 4663 1 23 . 1 1 2 2 GLN NE2 N 15 111.80 0.010 . 1 . . . . . . . . 4663 1 24 . 1 1 2 2 GLN HE21 H 1 7.42 0.005 . 1 . . . . . . . . 4663 1 25 . 1 1 2 2 GLN HE22 H 1 6.70 0.004 . 1 . . . . . . . . 4663 1 26 . 1 1 3 3 LEU N N 15 124.50 0.020 . 1 . . . . . . . . 4663 1 27 . 1 1 3 3 LEU H H 1 8.77 0.002 . 1 . . . . . . . . 4663 1 28 . 1 1 3 3 LEU CA C 13 53.00 0.010 . 1 . . . . . . . . 4663 1 29 . 1 1 3 3 LEU HA H 1 4.45 0.004 . 1 . . . . . . . . 4663 1 30 . 1 1 3 3 LEU CB C 13 45.20 0.010 . 1 . . . . . . . . 4663 1 31 . 1 1 3 3 LEU HB3 H 1 1.14 0.001 . 1 . . . . . . . . 4663 1 32 . 1 1 3 3 LEU HB2 H 1 1.39 0.005 . 1 . . . . . . . . 4663 1 33 . 1 1 3 3 LEU CG C 13 26.70 0.070 . 1 . . . . . . . . 4663 1 34 . 1 1 3 3 LEU HG H 1 1.41 0.002 . 1 . . . . . . . . 4663 1 35 . 1 1 3 3 LEU CD1 C 13 26.50 0.000 . 1 . . . . . . . . 4663 1 36 . 1 1 3 3 LEU HD11 H 1 0.59 0.007 . 1 . . . . . . . . 4663 1 37 . 1 1 3 3 LEU HD12 H 1 0.59 0.007 . 1 . . . . . . . . 4663 1 38 . 1 1 3 3 LEU HD13 H 1 0.59 0.007 . 1 . . . . . . . . 4663 1 39 . 1 1 3 3 LEU CD2 C 13 25.50 0.010 . 1 . . . . . . . . 4663 1 40 . 1 1 3 3 LEU HD21 H 1 0.74 0.004 . 1 . . . . . . . . 4663 1 41 . 1 1 3 3 LEU HD22 H 1 0.74 0.004 . 1 . . . . . . . . 4663 1 42 . 1 1 3 3 LEU HD23 H 1 0.74 0.004 . 1 . . . . . . . . 4663 1 43 . 1 1 4 4 PHE N N 15 118.70 0.020 . 1 . . . . . . . . 4663 1 44 . 1 1 4 4 PHE H H 1 8.40 0.002 . 1 . . . . . . . . 4663 1 45 . 1 1 4 4 PHE CA C 13 55.10 0.010 . 1 . . . . . . . . 4663 1 46 . 1 1 4 4 PHE HA H 1 5.60 0.002 . 1 . . . . . . . . 4663 1 47 . 1 1 4 4 PHE CB C 13 40.50 0.020 . 1 . . . . . . . . 4663 1 48 . 1 1 4 4 PHE HB3 H 1 2.81 0.003 . 1 . . . . . . . . 4663 1 49 . 1 1 4 4 PHE HB2 H 1 3.10 0.002 . 1 . . . . . . . . 4663 1 50 . 1 1 4 4 PHE CZ C 13 129.50 0.000 . 1 . . . . . . . . 4663 1 51 . 1 1 4 4 PHE HZ H 1 7.24 0.000 . 1 . . . . . . . . 4663 1 52 . 1 1 4 4 PHE CD1 C 13 131.70 0.000 . 1 . . . . . . . . 4663 1 53 . 1 1 4 4 PHE CD2 C 13 131.70 0.000 . 1 . . . . . . . . 4663 1 54 . 1 1 4 4 PHE HD1 H 1 7.11 0.000 . 1 . . . . . . . . 4663 1 55 . 1 1 4 4 PHE HD2 H 1 7.11 0.000 . 1 . . . . . . . . 4663 1 56 . 1 1 4 4 PHE CE1 C 13 131.30 0.000 . 1 . . . . . . . . 4663 1 57 . 1 1 4 4 PHE HE1 H 1 7.26 0.000 . 1 . . . . . . . . 4663 1 58 . 1 1 4 4 PHE CE2 C 13 131.30 0.000 . 1 . . . . . . . . 4663 1 59 . 1 1 4 4 PHE HE2 H 1 7.26 0.000 . 1 . . . . . . . . 4663 1 60 . 1 1 5 5 VAL N N 15 122.40 0.020 . 1 . . . . . . . . 4663 1 61 . 1 1 5 5 VAL H H 1 9.21 0.002 . 1 . . . . . . . . 4663 1 62 . 1 1 5 5 VAL CA C 13 60.10 0.020 . 1 . . . . . . . . 4663 1 63 . 1 1 5 5 VAL HA H 1 5.00 0.003 . 1 . . . . . . . . 4663 1 64 . 1 1 5 5 VAL CB C 13 34.00 0.030 . 1 . . . . . . . . 4663 1 65 . 1 1 5 5 VAL HB H 1 1.91 0.003 . 1 . . . . . . . . 4663 1 66 . 1 1 5 5 VAL CG1 C 13 21.50 0.010 . 1 . . . . . . . . 4663 1 67 . 1 1 5 5 VAL HG11 H 1 0.69 0.002 . 1 . . . . . . . . 4663 1 68 . 1 1 5 5 VAL HG12 H 1 0.69 0.002 . 1 . . . . . . . . 4663 1 69 . 1 1 5 5 VAL HG13 H 1 0.69 0.002 . 1 . . . . . . . . 4663 1 70 . 1 1 5 5 VAL CG2 C 13 20.20 0.010 . 1 . . . . . . . . 4663 1 71 . 1 1 5 5 VAL HG21 H 1 0.70 0.004 . 1 . . . . . . . . 4663 1 72 . 1 1 5 5 VAL HG22 H 1 0.70 0.004 . 1 . . . . . . . . 4663 1 73 . 1 1 5 5 VAL HG23 H 1 0.70 0.004 . 1 . . . . . . . . 4663 1 74 . 1 1 6 6 LYS N N 15 127.90 0.010 . 1 . . . . . . . . 4663 1 75 . 1 1 6 6 LYS H H 1 8.96 0.003 . 1 . . . . . . . . 4663 1 76 . 1 1 6 6 LYS CA C 13 54.50 0.030 . 1 . . . . . . . . 4663 1 77 . 1 1 6 6 LYS HA H 1 5.24 0.004 . 1 . . . . . . . . 4663 1 78 . 1 1 6 6 LYS CB C 13 34.30 0.020 . 1 . . . . . . . . 4663 1 79 . 1 1 6 6 LYS HB3 H 1 1.37 0.002 . 1 . . . . . . . . 4663 1 80 . 1 1 6 6 LYS HB2 H 1 1.67 0.003 . 1 . . . . . . . . 4663 1 81 . 1 1 6 6 LYS CG C 13 24.90 0.020 . 1 . . . . . . . . 4663 1 82 . 1 1 6 6 LYS HG3 H 1 1.42 0.003 . 1 . . . . . . . . 4663 1 83 . 1 1 6 6 LYS HG2 H 1 1.26 0.004 . 1 . . . . . . . . 4663 1 84 . 1 1 6 6 LYS CD C 13 29.10 0.010 . 1 . . . . . . . . 4663 1 85 . 1 1 6 6 LYS CE C 13 42.00 0.020 . 1 . . . . . . . . 4663 1 86 . 1 1 6 6 LYS HD2 H 1 1.56 0.005 . 1 . . . . . . . . 4663 1 87 . 1 1 6 6 LYS HE2 H 1 2.89 0.006 . 1 . . . . . . . . 4663 1 88 . 1 1 6 6 LYS HD3 H 1 1.56 0.005 . 1 . . . . . . . . 4663 1 89 . 1 1 6 6 LYS HE3 H 1 2.89 0.006 . 1 . . . . . . . . 4663 1 90 . 1 1 7 7 THR N N 15 115.90 0.010 . 1 . . . . . . . . 4663 1 91 . 1 1 7 7 THR H H 1 8.76 0.002 . 1 . . . . . . . . 4663 1 92 . 1 1 7 7 THR CA C 13 60.70 0.040 . 1 . . . . . . . . 4663 1 93 . 1 1 7 7 THR HA H 1 4.90 0.002 . 1 . . . . . . . . 4663 1 94 . 1 1 7 7 THR CB C 13 70.40 0.020 . 1 . . . . . . . . 4663 1 95 . 1 1 7 7 THR HB H 1 4.79 0.009 . 1 . . . . . . . . 4663 1 96 . 1 1 7 7 THR CG2 C 13 21.40 0.050 . 1 . . . . . . . . 4663 1 97 . 1 1 7 7 THR HG21 H 1 1.14 0.000 . 1 . . . . . . . . 4663 1 98 . 1 1 7 7 THR HG22 H 1 1.14 0.000 . 1 . . . . . . . . 4663 1 99 . 1 1 7 7 THR HG23 H 1 1.14 0.000 . 1 . . . . . . . . 4663 1 100 . 1 1 8 8 LEU N N 15 121.20 0.010 . 1 . . . . . . . . 4663 1 101 . 1 1 8 8 LEU H H 1 9.06 0.003 . 1 . . . . . . . . 4663 1 102 . 1 1 8 8 LEU CA C 13 57.50 0.030 . 1 . . . . . . . . 4663 1 103 . 1 1 8 8 LEU HA H 1 4.31 0.003 . 1 . . . . . . . . 4663 1 104 . 1 1 8 8 LEU CB C 13 41.90 0.010 . 1 . . . . . . . . 4663 1 105 . 1 1 8 8 LEU HB3 H 1 1.93 0.002 . 1 . . . . . . . . 4663 1 106 . 1 1 8 8 LEU HB2 H 1 1.75 0.005 . 1 . . . . . . . . 4663 1 107 . 1 1 8 8 LEU CG C 13 27.30 0.030 . 1 . . . . . . . . 4663 1 108 . 1 1 8 8 LEU HG H 1 1.88 0.004 . 1 . . . . . . . . 4663 1 109 . 1 1 8 8 LEU CD1 C 13 25.50 0.030 . 1 . . . . . . . . 4663 1 110 . 1 1 8 8 LEU HD11 H 1 1.04 0.002 . 1 . . . . . . . . 4663 1 111 . 1 1 8 8 LEU HD12 H 1 1.04 0.002 . 1 . . . . . . . . 4663 1 112 . 1 1 8 8 LEU HD13 H 1 1.04 0.002 . 1 . . . . . . . . 4663 1 113 . 1 1 8 8 LEU CD2 C 13 23.80 0.010 . 1 . . . . . . . . 4663 1 114 . 1 1 8 8 LEU HD21 H 1 0.99 0.007 . 1 . . . . . . . . 4663 1 115 . 1 1 8 8 LEU HD22 H 1 0.99 0.007 . 1 . . . . . . . . 4663 1 116 . 1 1 8 8 LEU HD23 H 1 0.99 0.007 . 1 . . . . . . . . 4663 1 117 . 1 1 9 9 THR N N 15 106.00 0.010 . 1 . . . . . . . . 4663 1 118 . 1 1 9 9 THR H H 1 7.65 0.004 . 1 . . . . . . . . 4663 1 119 . 1 1 9 9 THR CA C 13 61.30 0.030 . 1 . . . . . . . . 4663 1 120 . 1 1 9 9 THR HA H 1 4.42 0.004 . 1 . . . . . . . . 4663 1 121 . 1 1 9 9 THR CB C 13 69.20 0.050 . 1 . . . . . . . . 4663 1 122 . 1 1 9 9 THR HB H 1 4.58 0.003 . 1 . . . . . . . . 4663 1 123 . 1 1 9 9 THR CG2 C 13 21.90 0.020 . 1 . . . . . . . . 4663 1 124 . 1 1 9 9 THR HG21 H 1 1.26 0.004 . 1 . . . . . . . . 4663 1 125 . 1 1 9 9 THR HG22 H 1 1.26 0.004 . 1 . . . . . . . . 4663 1 126 . 1 1 9 9 THR HG23 H 1 1.26 0.004 . 1 . . . . . . . . 4663 1 127 . 1 1 10 10 GLY N N 15 109.30 0.010 . 1 . . . . . . . . 4663 1 128 . 1 1 10 10 GLY H H 1 7.82 0.003 . 1 . . . . . . . . 4663 1 129 . 1 1 10 10 GLY CA C 13 45.50 0.030 . 1 . . . . . . . . 4663 1 130 . 1 1 10 10 GLY HA3 H 1 4.32 0.005 . 1 . . . . . . . . 4663 1 131 . 1 1 10 10 GLY HA2 H 1 3.61 0.003 . 1 . . . . . . . . 4663 1 132 . 1 1 11 11 LYS N N 15 121.60 0.000 . 1 . . . . . . . . 4663 1 133 . 1 1 11 11 LYS H H 1 7.28 0.004 . 1 . . . . . . . . 4663 1 134 . 1 1 11 11 LYS CA C 13 56.20 0.040 . 1 . . . . . . . . 4663 1 135 . 1 1 11 11 LYS HA H 1 4.36 0.004 . 1 . . . . . . . . 4663 1 136 . 1 1 11 11 LYS CB C 13 33.40 0.030 . 1 . . . . . . . . 4663 1 137 . 1 1 11 11 LYS HB3 H 1 1.78 0.005 . 1 . . . . . . . . 4663 1 138 . 1 1 11 11 LYS HB2 H 1 1.69 0.003 . 1 . . . . . . . . 4663 1 139 . 1 1 11 11 LYS CG C 13 25.00 0.020 . 1 . . . . . . . . 4663 1 140 . 1 1 11 11 LYS HG3 H 1 1.41 0.003 . 1 . . . . . . . . 4663 1 141 . 1 1 11 11 LYS HG2 H 1 1.26 0.003 . 1 . . . . . . . . 4663 1 142 . 1 1 11 11 LYS CD C 13 29.40 0.040 . 1 . . . . . . . . 4663 1 143 . 1 1 11 11 LYS CE C 13 42.00 0.010 . 1 . . . . . . . . 4663 1 144 . 1 1 11 11 LYS HD2 H 1 1.65 0.004 . 1 . . . . . . . . 4663 1 145 . 1 1 11 11 LYS HE2 H 1 2.93 0.006 . 1 . . . . . . . . 4663 1 146 . 1 1 11 11 LYS HD3 H 1 1.65 0.004 . 1 . . . . . . . . 4663 1 147 . 1 1 11 11 LYS HE3 H 1 2.93 0.006 . 1 . . . . . . . . 4663 1 148 . 1 1 12 12 THR N N 15 119.80 0.020 . 1 . . . . . . . . 4663 1 149 . 1 1 12 12 THR H H 1 8.61 0.003 . 1 . . . . . . . . 4663 1 150 . 1 1 12 12 THR CA C 13 62.10 0.030 . 1 . . . . . . . . 4663 1 151 . 1 1 12 12 THR HA H 1 5.09 0.004 . 1 . . . . . . . . 4663 1 152 . 1 1 12 12 THR CB C 13 70.00 0.010 . 1 . . . . . . . . 4663 1 153 . 1 1 12 12 THR HB H 1 3.92 0.005 . 1 . . . . . . . . 4663 1 154 . 1 1 12 12 THR CG2 C 13 22.00 0.020 . 1 . . . . . . . . 4663 1 155 . 1 1 12 12 THR HG21 H 1 1.05 0.004 . 1 . . . . . . . . 4663 1 156 . 1 1 12 12 THR HG22 H 1 1.05 0.004 . 1 . . . . . . . . 4663 1 157 . 1 1 12 12 THR HG23 H 1 1.05 0.004 . 1 . . . . . . . . 4663 1 158 . 1 1 13 13 LEU N N 15 128.70 0.010 . 1 . . . . . . . . 4663 1 159 . 1 1 13 13 LEU H H 1 9.68 0.004 . 1 . . . . . . . . 4663 1 160 . 1 1 13 13 LEU CA C 13 53.40 0.020 . 1 . . . . . . . . 4663 1 161 . 1 1 13 13 LEU HA H 1 4.78 0.005 . 1 . . . . . . . . 4663 1 162 . 1 1 13 13 LEU CB C 13 43.90 0.030 . 1 . . . . . . . . 4663 1 163 . 1 1 13 13 LEU HB3 H 1 1.69 0.005 . 1 . . . . . . . . 4663 1 164 . 1 1 13 13 LEU HB2 H 1 1.51 0.002 . 1 . . . . . . . . 4663 1 165 . 1 1 13 13 LEU CG C 13 27.10 0.020 . 1 . . . . . . . . 4663 1 166 . 1 1 13 13 LEU HG H 1 1.68 0.006 . 1 . . . . . . . . 4663 1 167 . 1 1 13 13 LEU CD1 C 13 24.40 0.000 . 1 . . . . . . . . 4663 1 168 . 1 1 13 13 LEU HD11 H 1 0.81 0.001 . 1 . . . . . . . . 4663 1 169 . 1 1 13 13 LEU HD12 H 1 0.81 0.001 . 1 . . . . . . . . 4663 1 170 . 1 1 13 13 LEU HD13 H 1 0.81 0.001 . 1 . . . . . . . . 4663 1 171 . 1 1 13 13 LEU CD2 C 13 25.40 0.020 . 1 . . . . . . . . 4663 1 172 . 1 1 13 13 LEU HD21 H 1 0.79 0.002 . 1 . . . . . . . . 4663 1 173 . 1 1 13 13 LEU HD22 H 1 0.79 0.002 . 1 . . . . . . . . 4663 1 174 . 1 1 13 13 LEU HD23 H 1 0.79 0.002 . 1 . . . . . . . . 4663 1 175 . 1 1 14 14 THR N N 15 117.80 0.010 . 1 . . . . . . . . 4663 1 176 . 1 1 14 14 THR H H 1 8.56 0.002 . 1 . . . . . . . . 4663 1 177 . 1 1 14 14 THR CA C 13 61.50 0.040 . 1 . . . . . . . . 4663 1 178 . 1 1 14 14 THR HA H 1 5.19 0.003 . 1 . . . . . . . . 4663 1 179 . 1 1 14 14 THR CB C 13 69.80 0.050 . 1 . . . . . . . . 4663 1 180 . 1 1 14 14 THR HB H 1 4.01 0.004 . 1 . . . . . . . . 4663 1 181 . 1 1 14 14 THR CG2 C 13 21.70 0.020 . 1 . . . . . . . . 4663 1 182 . 1 1 14 14 THR HG21 H 1 1.09 0.003 . 1 . . . . . . . . 4663 1 183 . 1 1 14 14 THR HG22 H 1 1.09 0.003 . 1 . . . . . . . . 4663 1 184 . 1 1 14 14 THR HG23 H 1 1.09 0.003 . 1 . . . . . . . . 4663 1 185 . 1 1 15 15 VAL N N 15 121.00 0.010 . 1 . . . . . . . . 4663 1 186 . 1 1 15 15 VAL H H 1 8.76 0.002 . 1 . . . . . . . . 4663 1 187 . 1 1 15 15 VAL CA C 13 59.40 0.040 . 1 . . . . . . . . 4663 1 188 . 1 1 15 15 VAL HA H 1 4.56 0.004 . 1 . . . . . . . . 4663 1 189 . 1 1 15 15 VAL CB C 13 35.60 0.010 . 1 . . . . . . . . 4663 1 190 . 1 1 15 15 VAL HB H 1 1.77 0.004 . 1 . . . . . . . . 4663 1 191 . 1 1 15 15 VAL CG1 C 13 21.90 0.010 . 1 . . . . . . . . 4663 1 192 . 1 1 15 15 VAL HG11 H 1 0.72 0.003 . 1 . . . . . . . . 4663 1 193 . 1 1 15 15 VAL HG12 H 1 0.72 0.003 . 1 . . . . . . . . 4663 1 194 . 1 1 15 15 VAL HG13 H 1 0.72 0.003 . 1 . . . . . . . . 4663 1 195 . 1 1 15 15 VAL CG2 C 13 19.70 0.010 . 1 . . . . . . . . 4663 1 196 . 1 1 15 15 VAL HG21 H 1 0.58 0.004 . 1 . . . . . . . . 4663 1 197 . 1 1 15 15 VAL HG22 H 1 0.58 0.004 . 1 . . . . . . . . 4663 1 198 . 1 1 15 15 VAL HG23 H 1 0.58 0.004 . 1 . . . . . . . . 4663 1 199 . 1 1 16 16 GLU N N 15 123.30 0.030 . 1 . . . . . . . . 4663 1 200 . 1 1 16 16 GLU H H 1 8.14 0.004 . 1 . . . . . . . . 4663 1 201 . 1 1 16 16 GLU CA C 13 54.70 0.030 . 1 . . . . . . . . 4663 1 202 . 1 1 16 16 GLU HA H 1 5.16 0.005 . 1 . . . . . . . . 4663 1 203 . 1 1 16 16 GLU CB C 13 31.10 0.020 . 1 . . . . . . . . 4663 1 204 . 1 1 16 16 GLU HB3 H 1 1.85 0.004 . 1 . . . . . . . . 4663 1 205 . 1 1 16 16 GLU HB2 H 1 1.79 0.004 . 1 . . . . . . . . 4663 1 206 . 1 1 16 16 GLU CG C 13 36.00 0.030 . 1 . . . . . . . . 4663 1 207 . 1 1 16 16 GLU HG3 H 1 2.08 0.003 . 1 . . . . . . . . 4663 1 208 . 1 1 16 16 GLU HG2 H 1 1.99 0.004 . 1 . . . . . . . . 4663 1 209 . 1 1 17 17 LEU N N 15 125.10 0.020 . 1 . . . . . . . . 4663 1 210 . 1 1 17 17 LEU H H 1 8.29 0.003 . 1 . . . . . . . . 4663 1 211 . 1 1 17 17 LEU CA C 13 54.00 0.010 . 1 . . . . . . . . 4663 1 212 . 1 1 17 17 LEU HA H 1 4.74 0.003 . 1 . . . . . . . . 4663 1 213 . 1 1 17 17 LEU CB C 13 46.80 0.030 . 1 . . . . . . . . 4663 1 214 . 1 1 17 17 LEU HB3 H 1 1.88 0.005 . 1 . . . . . . . . 4663 1 215 . 1 1 17 17 LEU HB2 H 1 1.29 0.007 . 1 . . . . . . . . 4663 1 216 . 1 1 17 17 LEU CG C 13 28.00 0.030 . 1 . . . . . . . . 4663 1 217 . 1 1 17 17 LEU HG H 1 1.68 0.003 . 1 . . . . . . . . 4663 1 218 . 1 1 17 17 LEU CD1 C 13 24.80 0.030 . 1 . . . . . . . . 4663 1 219 . 1 1 17 17 LEU HD11 H 1 0.84 0.004 . 1 . . . . . . . . 4663 1 220 . 1 1 17 17 LEU HD12 H 1 0.84 0.004 . 1 . . . . . . . . 4663 1 221 . 1 1 17 17 LEU HD13 H 1 0.84 0.004 . 1 . . . . . . . . 4663 1 222 . 1 1 17 17 LEU CD2 C 13 27.10 0.010 . 1 . . . . . . . . 4663 1 223 . 1 1 17 17 LEU HD21 H 1 0.75 0.012 . 1 . . . . . . . . 4663 1 224 . 1 1 17 17 LEU HD22 H 1 0.75 0.012 . 1 . . . . . . . . 4663 1 225 . 1 1 17 17 LEU HD23 H 1 0.75 0.012 . 1 . . . . . . . . 4663 1 226 . 1 1 18 18 GLU N N 15 120.60 0.020 . 1 . . . . . . . . 4663 1 227 . 1 1 18 18 GLU H H 1 9.35 0.002 . 1 . . . . . . . . 4663 1 228 . 1 1 18 18 GLU CA C 13 53.70 0.030 . 1 . . . . . . . . 4663 1 229 . 1 1 18 18 GLU HA H 1 4.85 0.006 . 1 . . . . . . . . 4663 1 230 . 1 1 18 18 GLU CB C 13 30.00 0.040 . 1 . . . . . . . . 4663 1 231 . 1 1 18 18 GLU HB3 H 1 2.20 0.004 . 1 . . . . . . . . 4663 1 232 . 1 1 18 18 GLU HB2 H 1 1.73 0.003 . 1 . . . . . . . . 4663 1 233 . 1 1 18 18 GLU CG C 13 35.70 0.040 . 1 . . . . . . . . 4663 1 234 . 1 1 18 18 GLU HG3 H 1 2.38 0.003 . 1 . . . . . . . . 4663 1 235 . 1 1 18 18 GLU HG2 H 1 2.25 0.003 . 1 . . . . . . . . 4663 1 236 . 1 1 19 19 PRO CA C 13 65.20 0.040 . 1 . . . . . . . . 4663 1 237 . 1 1 19 19 PRO HA H 1 4.13 0.005 . 1 . . . . . . . . 4663 1 238 . 1 1 19 19 PRO CB C 13 31.70 0.020 . 1 . . . . . . . . 4663 1 239 . 1 1 19 19 PRO HB3 H 1 2.38 0.003 . 1 . . . . . . . . 4663 1 240 . 1 1 19 19 PRO HB2 H 1 2.03 0.003 . 1 . . . . . . . . 4663 1 241 . 1 1 19 19 PRO CG C 13 28.00 0.020 . 1 . . . . . . . . 4663 1 242 . 1 1 19 19 PRO HG3 H 1 2.21 0.005 . 1 . . . . . . . . 4663 1 243 . 1 1 19 19 PRO HG2 H 1 2.07 0.002 . 1 . . . . . . . . 4663 1 244 . 1 1 19 19 PRO CD C 13 50.30 0.010 . 1 . . . . . . . . 4663 1 245 . 1 1 19 19 PRO HD3 H 1 3.98 0.008 . 1 . . . . . . . . 4663 1 246 . 1 1 19 19 PRO HD2 H 1 3.80 0.007 . 1 . . . . . . . . 4663 1 247 . 1 1 20 20 SER N N 15 103.80 0.010 . 1 . . . . . . . . 4663 1 248 . 1 1 20 20 SER H H 1 7.05 0.004 . 1 . . . . . . . . 4663 1 249 . 1 1 20 20 SER CA C 13 57.70 0.050 . 1 . . . . . . . . 4663 1 250 . 1 1 20 20 SER HA H 1 4.41 0.001 . 1 . . . . . . . . 4663 1 251 . 1 1 20 20 SER CB C 13 63.40 0.050 . 1 . . . . . . . . 4663 1 252 . 1 1 20 20 SER HB3 H 1 3.78 0.004 . 1 . . . . . . . . 4663 1 253 . 1 1 20 20 SER HB2 H 1 4.13 0.005 . 1 . . . . . . . . 4663 1 254 . 1 1 21 21 ASP N N 15 122.80 0.020 . 1 . . . . . . . . 4663 1 255 . 1 1 21 21 ASP H H 1 7.84 0.002 . 1 . . . . . . . . 4663 1 256 . 1 1 21 21 ASP CA C 13 55.20 0.010 . 1 . . . . . . . . 4663 1 257 . 1 1 21 21 ASP HA H 1 4.85 0.005 . 1 . . . . . . . . 4663 1 258 . 1 1 21 21 ASP CB C 13 42.20 0.050 . 1 . . . . . . . . 4663 1 259 . 1 1 21 21 ASP HB3 H 1 2.73 0.006 . 1 . . . . . . . . 4663 1 260 . 1 1 21 21 ASP HB2 H 1 3.09 0.005 . 1 . . . . . . . . 4663 1 261 . 1 1 22 22 THR N N 15 106.80 0.020 . 1 . . . . . . . . 4663 1 262 . 1 1 22 22 THR H H 1 8.23 0.002 . 1 . . . . . . . . 4663 1 263 . 1 1 22 22 THR CA C 13 60.20 0.020 . 1 . . . . . . . . 4663 1 264 . 1 1 22 22 THR HA H 1 4.90 0.007 . 1 . . . . . . . . 4663 1 265 . 1 1 22 22 THR CB C 13 72.20 0.030 . 1 . . . . . . . . 4663 1 266 . 1 1 22 22 THR HB H 1 4.59 0.000 . 1 . . . . . . . . 4663 1 267 . 1 1 22 22 THR CG2 C 13 22.20 0.020 . 1 . . . . . . . . 4663 1 268 . 1 1 22 22 THR HG21 H 1 1.25 0.007 . 1 . . . . . . . . 4663 1 269 . 1 1 22 22 THR HG22 H 1 1.25 0.007 . 1 . . . . . . . . 4663 1 270 . 1 1 22 22 THR HG23 H 1 1.25 0.007 . 1 . . . . . . . . 4663 1 271 . 1 1 23 23 VAL N N 15 121.20 0.020 . 1 . . . . . . . . 4663 1 272 . 1 1 23 23 VAL H H 1 8.38 0.001 . 1 . . . . . . . . 4663 1 273 . 1 1 23 23 VAL CA C 13 67.10 0.020 . 1 . . . . . . . . 4663 1 274 . 1 1 23 23 VAL HA H 1 3.39 0.003 . 1 . . . . . . . . 4663 1 275 . 1 1 23 23 VAL CB C 13 32.60 0.030 . 1 . . . . . . . . 4663 1 276 . 1 1 23 23 VAL HB H 1 2.20 0.004 . 1 . . . . . . . . 4663 1 277 . 1 1 23 23 VAL CG1 C 13 21.10 0.010 . 1 . . . . . . . . 4663 1 278 . 1 1 23 23 VAL HG11 H 1 0.73 0.003 . 1 . . . . . . . . 4663 1 279 . 1 1 23 23 VAL HG12 H 1 0.73 0.003 . 1 . . . . . . . . 4663 1 280 . 1 1 23 23 VAL HG13 H 1 0.73 0.003 . 1 . . . . . . . . 4663 1 281 . 1 1 23 23 VAL CG2 C 13 24.40 0.010 . 1 . . . . . . . . 4663 1 282 . 1 1 23 23 VAL HG21 H 1 1.01 0.004 . 1 . . . . . . . . 4663 1 283 . 1 1 23 23 VAL HG22 H 1 1.01 0.004 . 1 . . . . . . . . 4663 1 284 . 1 1 23 23 VAL HG23 H 1 1.01 0.004 . 1 . . . . . . . . 4663 1 285 . 1 1 24 24 GLU N N 15 120.80 0.010 . 1 . . . . . . . . 4663 1 286 . 1 1 24 24 GLU H H 1 10.17 0.005 . 1 . . . . . . . . 4663 1 287 . 1 1 24 24 GLU CA C 13 61.30 0.040 . 1 . . . . . . . . 4663 1 288 . 1 1 24 24 GLU HA H 1 3.86 0.003 . 1 . . . . . . . . 4663 1 289 . 1 1 24 24 GLU CB C 13 28.50 0.020 . 1 . . . . . . . . 4663 1 290 . 1 1 24 24 GLU CG C 13 37.20 0.040 . 1 . . . . . . . . 4663 1 291 . 1 1 24 24 GLU HG3 H 1 2.47 0.005 . 1 . . . . . . . . 4663 1 292 . 1 1 24 24 GLU HG2 H 1 2.33 0.003 . 1 . . . . . . . . 4663 1 293 . 1 1 24 24 GLU HB3 H 1 2.02 0.004 . 1 . . . . . . . . 4663 1 294 . 1 1 24 24 GLU HB2 H 1 2.02 0.004 . 1 . . . . . . . . 4663 1 295 . 1 1 25 25 ASN N N 15 121.10 0.030 . 1 . . . . . . . . 4663 1 296 . 1 1 25 25 ASN H H 1 7.95 0.004 . 1 . . . . . . . . 4663 1 297 . 1 1 25 25 ASN CA C 13 55.90 0.040 . 1 . . . . . . . . 4663 1 298 . 1 1 25 25 ASN HA H 1 4.57 0.002 . 1 . . . . . . . . 4663 1 299 . 1 1 25 25 ASN CB C 13 38.10 0.030 . 1 . . . . . . . . 4663 1 300 . 1 1 25 25 ASN HB3 H 1 2.85 0.002 . 1 . . . . . . . . 4663 1 301 . 1 1 25 25 ASN HB2 H 1 3.15 0.004 . 1 . . . . . . . . 4663 1 302 . 1 1 25 25 ASN ND2 N 15 110.10 0.010 . 1 . . . . . . . . 4663 1 303 . 1 1 25 25 ASN HD21 H 1 8.06 0.004 . 1 . . . . . . . . 4663 1 304 . 1 1 25 25 ASN HD22 H 1 6.89 0.005 . 1 . . . . . . . . 4663 1 305 . 1 1 26 26 LEU N N 15 123.00 0.020 . 1 . . . . . . . . 4663 1 306 . 1 1 26 26 LEU H H 1 7.74 0.003 . 1 . . . . . . . . 4663 1 307 . 1 1 26 26 LEU CA C 13 58.70 0.030 . 1 . . . . . . . . 4663 1 308 . 1 1 26 26 LEU HA H 1 4.01 0.003 . 1 . . . . . . . . 4663 1 309 . 1 1 26 26 LEU CB C 13 40.70 0.020 . 1 . . . . . . . . 4663 1 310 . 1 1 26 26 LEU HB3 H 1 2.37 0.004 . 1 . . . . . . . . 4663 1 311 . 1 1 26 26 LEU HB2 H 1 1.26 0.007 . 1 . . . . . . . . 4663 1 312 . 1 1 26 26 LEU CG C 13 27.30 0.040 . 1 . . . . . . . . 4663 1 313 . 1 1 26 26 LEU HG H 1 1.48 0.006 . 1 . . . . . . . . 4663 1 314 . 1 1 26 26 LEU CD1 C 13 23.40 0.020 . 1 . . . . . . . . 4663 1 315 . 1 1 26 26 LEU HD11 H 1 0.76 0.004 . 1 . . . . . . . . 4663 1 316 . 1 1 26 26 LEU HD12 H 1 0.76 0.004 . 1 . . . . . . . . 4663 1 317 . 1 1 26 26 LEU HD13 H 1 0.76 0.004 . 1 . . . . . . . . 4663 1 318 . 1 1 26 26 LEU CD2 C 13 27.70 0.040 . 1 . . . . . . . . 4663 1 319 . 1 1 26 26 LEU HD21 H 1 0.66 0.003 . 1 . . . . . . . . 4663 1 320 . 1 1 26 26 LEU HD22 H 1 0.66 0.003 . 1 . . . . . . . . 4663 1 321 . 1 1 26 26 LEU HD23 H 1 0.66 0.003 . 1 . . . . . . . . 4663 1 322 . 1 1 27 27 LYS N N 15 118.00 0.020 . 1 . . . . . . . . 4663 1 323 . 1 1 27 27 LYS H H 1 8.54 0.003 . 1 . . . . . . . . 4663 1 324 . 1 1 27 27 LYS CA C 13 59.20 0.040 . 1 . . . . . . . . 4663 1 325 . 1 1 27 27 LYS HA H 1 4.64 0.005 . 1 . . . . . . . . 4663 1 326 . 1 1 27 27 LYS CB C 13 33.90 0.010 . 1 . . . . . . . . 4663 1 327 . 1 1 27 27 LYS HB3 H 1 1.45 0.003 . 1 . . . . . . . . 4663 1 328 . 1 1 27 27 LYS HB2 H 1 2.00 0.006 . 1 . . . . . . . . 4663 1 329 . 1 1 27 27 LYS CG C 13 26.60 0.010 . 1 . . . . . . . . 4663 1 330 . 1 1 27 27 LYS HG3 H 1 1.51 0.003 . 1 . . . . . . . . 4663 1 331 . 1 1 27 27 LYS HG2 H 1 1.46 0.005 . 1 . . . . . . . . 4663 1 332 . 1 1 27 27 LYS CD C 13 30.70 0.010 . 1 . . . . . . . . 4663 1 333 . 1 1 27 27 LYS CE C 13 42.50 0.010 . 1 . . . . . . . . 4663 1 334 . 1 1 27 27 LYS HE2 H 1 2.75 0.004 . 1 . . . . . . . . 4663 1 335 . 1 1 27 27 LYS HE3 H 1 2.60 0.005 . 1 . . . . . . . . 4663 1 336 . 1 1 27 27 LYS HD2 H 1 1.69 0.006 . 1 . . . . . . . . 4663 1 337 . 1 1 27 27 LYS HD3 H 1 1.69 0.006 . 1 . . . . . . . . 4663 1 338 . 1 1 28 28 ALA N N 15 123.20 0.020 . 1 . . . . . . . . 4663 1 339 . 1 1 28 28 ALA H H 1 8.14 0.003 . 1 . . . . . . . . 4663 1 340 . 1 1 28 28 ALA CA C 13 55.30 0.020 . 1 . . . . . . . . 4663 1 341 . 1 1 28 28 ALA HA H 1 4.18 0.003 . 1 . . . . . . . . 4663 1 342 . 1 1 28 28 ALA CB C 13 18.00 0.040 . 1 . . . . . . . . 4663 1 343 . 1 1 28 28 ALA HB1 H 1 1.62 0.003 . 1 . . . . . . . . 4663 1 344 . 1 1 28 28 ALA HB2 H 1 1.62 0.003 . 1 . . . . . . . . 4663 1 345 . 1 1 28 28 ALA HB3 H 1 1.62 0.003 . 1 . . . . . . . . 4663 1 346 . 1 1 29 29 LYS N N 15 118.90 0.010 . 1 . . . . . . . . 4663 1 347 . 1 1 29 29 LYS H H 1 7.86 0.004 . 1 . . . . . . . . 4663 1 348 . 1 1 29 29 LYS CA C 13 58.80 0.020 . 1 . . . . . . . . 4663 1 349 . 1 1 29 29 LYS HA H 1 4.23 0.005 . 1 . . . . . . . . 4663 1 350 . 1 1 29 29 LYS CB C 13 31.90 0.030 . 1 . . . . . . . . 4663 1 351 . 1 1 29 29 LYS HB3 H 1 1.84 0.004 . 1 . . . . . . . . 4663 1 352 . 1 1 29 29 LYS HB2 H 1 2.14 0.003 . 1 . . . . . . . . 4663 1 353 . 1 1 29 29 LYS CG C 13 25.70 0.010 . 1 . . . . . . . . 4663 1 354 . 1 1 29 29 LYS HG3 H 1 1.71 0.005 . 1 . . . . . . . . 4663 1 355 . 1 1 29 29 LYS HG2 H 1 1.60 0.002 . 1 . . . . . . . . 4663 1 356 . 1 1 29 29 LYS CD C 13 28.70 0.010 . 1 . . . . . . . . 4663 1 357 . 1 1 29 29 LYS HD3 H 1 1.79 0.004 . 1 . . . . . . . . 4663 1 358 . 1 1 29 29 LYS HD2 H 1 1.63 0.006 . 1 . . . . . . . . 4663 1 359 . 1 1 29 29 LYS CE C 13 42.40 0.020 . 1 . . . . . . . . 4663 1 360 . 1 1 29 29 LYS HE3 H 1 3.09 0.003 . 1 . . . . . . . . 4663 1 361 . 1 1 29 29 LYS HE2 H 1 3.01 0.003 . 1 . . . . . . . . 4663 1 362 . 1 1 30 30 ILE N N 15 120.50 0.020 . 1 . . . . . . . . 4663 1 363 . 1 1 30 30 ILE H H 1 8.09 0.003 . 1 . . . . . . . . 4663 1 364 . 1 1 30 30 ILE CA C 13 65.80 0.040 . 1 . . . . . . . . 4663 1 365 . 1 1 30 30 ILE HA H 1 3.45 0.005 . 1 . . . . . . . . 4663 1 366 . 1 1 30 30 ILE CB C 13 37.00 0.030 . 1 . . . . . . . . 4663 1 367 . 1 1 30 30 ILE HB H 1 2.21 0.004 . 1 . . . . . . . . 4663 1 368 . 1 1 30 30 ILE CG1 C 13 30.00 0.020 . 1 . . . . . . . . 4663 1 369 . 1 1 30 30 ILE HG13 H 1 1.81 0.005 . 1 . . . . . . . . 4663 1 370 . 1 1 30 30 ILE HG12 H 1 0.68 0.005 . 1 . . . . . . . . 4663 1 371 . 1 1 30 30 ILE CG2 C 13 17.10 0.020 . 1 . . . . . . . . 4663 1 372 . 1 1 30 30 ILE HG21 H 1 0.66 0.005 . 1 . . . . . . . . 4663 1 373 . 1 1 30 30 ILE HG22 H 1 0.66 0.005 . 1 . . . . . . . . 4663 1 374 . 1 1 30 30 ILE HG23 H 1 0.66 0.005 . 1 . . . . . . . . 4663 1 375 . 1 1 30 30 ILE CD1 C 13 15.60 0.010 . 1 . . . . . . . . 4663 1 376 . 1 1 30 30 ILE HD11 H 1 0.82 0.007 . 1 . . . . . . . . 4663 1 377 . 1 1 30 30 ILE HD12 H 1 0.82 0.007 . 1 . . . . . . . . 4663 1 378 . 1 1 30 30 ILE HD13 H 1 0.82 0.007 . 1 . . . . . . . . 4663 1 379 . 1 1 31 31 GLN N N 15 123.40 0.010 . 1 . . . . . . . . 4663 1 380 . 1 1 31 31 GLN H H 1 8.63 0.002 . 1 . . . . . . . . 4663 1 381 . 1 1 31 31 GLN CA C 13 59.90 0.030 . 1 . . . . . . . . 4663 1 382 . 1 1 31 31 GLN HA H 1 3.78 0.004 . 1 . . . . . . . . 4663 1 383 . 1 1 31 31 GLN CB C 13 27.80 0.030 . 1 . . . . . . . . 4663 1 384 . 1 1 31 31 GLN HB3 H 1 2.44 0.003 . 1 . . . . . . . . 4663 1 385 . 1 1 31 31 GLN HB2 H 1 1.92 0.004 . 1 . . . . . . . . 4663 1 386 . 1 1 31 31 GLN CG C 13 33.70 0.020 . 1 . . . . . . . . 4663 1 387 . 1 1 31 31 GLN HG3 H 1 2.27 0.006 . 1 . . . . . . . . 4663 1 388 . 1 1 31 31 GLN HG2 H 1 1.94 0.005 . 1 . . . . . . . . 4663 1 389 . 1 1 31 31 GLN NE2 N 15 110.00 0.010 . 1 . . . . . . . . 4663 1 390 . 1 1 31 31 GLN HE21 H 1 7.62 0.003 . 1 . . . . . . . . 4663 1 391 . 1 1 31 31 GLN HE22 H 1 6.81 0.004 . 1 . . . . . . . . 4663 1 392 . 1 1 32 32 ASP N N 15 119.60 0.010 . 1 . . . . . . . . 4663 1 393 . 1 1 32 32 ASP H H 1 8.08 0.003 . 1 . . . . . . . . 4663 1 394 . 1 1 32 32 ASP CA C 13 57.50 0.060 . 1 . . . . . . . . 4663 1 395 . 1 1 32 32 ASP HA H 1 4.32 0.002 . 1 . . . . . . . . 4663 1 396 . 1 1 32 32 ASP CB C 13 41.20 0.030 . 1 . . . . . . . . 4663 1 397 . 1 1 32 32 ASP HB3 H 1 2.88 0.004 . 1 . . . . . . . . 4663 1 398 . 1 1 32 32 ASP HB2 H 1 2.75 0.003 . 1 . . . . . . . . 4663 1 399 . 1 1 33 33 LYS N N 15 114.90 0.020 . 1 . . . . . . . . 4663 1 400 . 1 1 33 33 LYS H H 1 7.35 0.003 . 1 . . . . . . . . 4663 1 401 . 1 1 33 33 LYS CA C 13 57.60 0.040 . 1 . . . . . . . . 4663 1 402 . 1 1 33 33 LYS HA H 1 4.35 0.006 . 1 . . . . . . . . 4663 1 403 . 1 1 33 33 LYS CB C 13 34.20 0.030 . 1 . . . . . . . . 4663 1 404 . 1 1 33 33 LYS HB3 H 1 2.02 0.004 . 1 . . . . . . . . 4663 1 405 . 1 1 33 33 LYS HB2 H 1 1.83 0.003 . 1 . . . . . . . . 4663 1 406 . 1 1 33 33 LYS CG C 13 25.10 0.020 . 1 . . . . . . . . 4663 1 407 . 1 1 33 33 LYS CD C 13 28.60 0.020 . 1 . . . . . . . . 4663 1 408 . 1 1 33 33 LYS HD3 H 1 1.75 0.005 . 1 . . . . . . . . 4663 1 409 . 1 1 33 33 LYS HD2 H 1 1.67 0.006 . 1 . . . . . . . . 4663 1 410 . 1 1 33 33 LYS CE C 13 42.20 0.030 . 1 . . . . . . . . 4663 1 411 . 1 1 33 33 LYS HE3 H 1 3.18 0.003 . 1 . . . . . . . . 4663 1 412 . 1 1 33 33 LYS HE2 H 1 3.08 0.005 . 1 . . . . . . . . 4663 1 413 . 1 1 33 33 LYS HG3 H 1 1.64 0.002 . 1 . . . . . . . . 4663 1 414 . 1 1 33 33 LYS HG2 H 1 1.64 0.002 . 1 . . . . . . . . 4663 1 415 . 1 1 34 34 GLU N N 15 115.50 0.020 . 1 . . . . . . . . 4663 1 416 . 1 1 34 34 GLU H H 1 8.67 0.003 . 1 . . . . . . . . 4663 1 417 . 1 1 34 34 GLU CA C 13 55.20 0.030 . 1 . . . . . . . . 4663 1 418 . 1 1 34 34 GLU HA H 1 4.63 0.006 . 1 . . . . . . . . 4663 1 419 . 1 1 34 34 GLU CB C 13 33.10 0.020 . 1 . . . . . . . . 4663 1 420 . 1 1 34 34 GLU HB3 H 1 2.14 0.003 . 1 . . . . . . . . 4663 1 421 . 1 1 34 34 GLU HB2 H 1 1.73 0.005 . 1 . . . . . . . . 4663 1 422 . 1 1 34 34 GLU CG C 13 36.50 0.040 . 1 . . . . . . . . 4663 1 423 . 1 1 34 34 GLU HG3 H 1 2.17 0.003 . 1 . . . . . . . . 4663 1 424 . 1 1 34 34 GLU HG2 H 1 2.09 0.004 . 1 . . . . . . . . 4663 1 425 . 1 1 35 35 GLY N N 15 108.60 0.020 . 1 . . . . . . . . 4663 1 426 . 1 1 35 35 GLY H H 1 8.49 0.002 . 1 . . . . . . . . 4663 1 427 . 1 1 35 35 GLY CA C 13 46.00 0.030 . 1 . . . . . . . . 4663 1 428 . 1 1 35 35 GLY HA3 H 1 4.12 0.004 . 1 . . . . . . . . 4663 1 429 . 1 1 35 35 GLY HA2 H 1 3.91 0.005 . 1 . . . . . . . . 4663 1 430 . 1 1 36 36 ILE N N 15 120.00 0.020 . 1 . . . . . . . . 4663 1 431 . 1 1 36 36 ILE H H 1 6.19 0.006 . 1 . . . . . . . . 4663 1 432 . 1 1 36 36 ILE CA C 13 57.40 0.020 . 1 . . . . . . . . 4663 1 433 . 1 1 36 36 ILE HA H 1 4.46 0.004 . 1 . . . . . . . . 4663 1 434 . 1 1 36 36 ILE CB C 13 40.20 0.040 . 1 . . . . . . . . 4663 1 435 . 1 1 36 36 ILE HB H 1 1.45 0.003 . 1 . . . . . . . . 4663 1 436 . 1 1 36 36 ILE CG1 C 13 27.00 0.020 . 1 . . . . . . . . 4663 1 437 . 1 1 36 36 ILE HG13 H 1 1.41 0.006 . 1 . . . . . . . . 4663 1 438 . 1 1 36 36 ILE HG12 H 1 1.12 0.004 . 1 . . . . . . . . 4663 1 439 . 1 1 36 36 ILE CG2 C 13 17.70 0.020 . 1 . . . . . . . . 4663 1 440 . 1 1 36 36 ILE HG21 H 1 0.93 0.003 . 1 . . . . . . . . 4663 1 441 . 1 1 36 36 ILE HG22 H 1 0.93 0.003 . 1 . . . . . . . . 4663 1 442 . 1 1 36 36 ILE HG23 H 1 0.93 0.003 . 1 . . . . . . . . 4663 1 443 . 1 1 36 36 ILE CD1 C 13 13.50 0.010 . 1 . . . . . . . . 4663 1 444 . 1 1 36 36 ILE HD11 H 1 0.82 0.004 . 1 . . . . . . . . 4663 1 445 . 1 1 36 36 ILE HD12 H 1 0.82 0.004 . 1 . . . . . . . . 4663 1 446 . 1 1 36 36 ILE HD13 H 1 0.82 0.004 . 1 . . . . . . . . 4663 1 447 . 1 1 37 37 PRO CA C 13 61.60 0.050 . 1 . . . . . . . . 4663 1 448 . 1 1 37 37 PRO HA H 1 4.62 0.004 . 1 . . . . . . . . 4663 1 449 . 1 1 37 37 PRO CB C 13 31.60 0.030 . 1 . . . . . . . . 4663 1 450 . 1 1 37 37 PRO HB3 H 1 2.42 0.005 . 1 . . . . . . . . 4663 1 451 . 1 1 37 37 PRO HB2 H 1 1.96 0.007 . 1 . . . . . . . . 4663 1 452 . 1 1 37 37 PRO CG C 13 28.20 0.010 . 1 . . . . . . . . 4663 1 453 . 1 1 37 37 PRO CD C 13 51.10 0.030 . 1 . . . . . . . . 4663 1 454 . 1 1 37 37 PRO HD3 H 1 4.18 0.003 . 1 . . . . . . . . 4663 1 455 . 1 1 37 37 PRO HD2 H 1 3.56 0.005 . 1 . . . . . . . . 4663 1 456 . 1 1 37 37 PRO HG3 H 1 2.06 0.003 . 1 . . . . . . . . 4663 1 457 . 1 1 37 37 PRO HG2 H 1 2.06 0.003 . 1 . . . . . . . . 4663 1 458 . 1 1 38 38 PRO CA C 13 66.30 0.030 . 1 . . . . . . . . 4663 1 459 . 1 1 38 38 PRO HA H 1 4.06 0.006 . 1 . . . . . . . . 4663 1 460 . 1 1 38 38 PRO CB C 13 32.90 0.020 . 1 . . . . . . . . 4663 1 461 . 1 1 38 38 PRO HB3 H 1 2.27 0.003 . 1 . . . . . . . . 4663 1 462 . 1 1 38 38 PRO HB2 H 1 2.05 0.007 . 1 . . . . . . . . 4663 1 463 . 1 1 38 38 PRO CG C 13 27.70 0.020 . 1 . . . . . . . . 4663 1 464 . 1 1 38 38 PRO HG3 H 1 2.19 0.005 . 1 . . . . . . . . 4663 1 465 . 1 1 38 38 PRO HG2 H 1 1.65 0.004 . 1 . . . . . . . . 4663 1 466 . 1 1 38 38 PRO CD C 13 50.90 0.020 . 1 . . . . . . . . 4663 1 467 . 1 1 38 38 PRO HD3 H 1 3.73 0.005 . 1 . . . . . . . . 4663 1 468 . 1 1 38 38 PRO HD2 H 1 3.73 0.005 . 1 . . . . . . . . 4663 1 469 . 1 1 39 39 ASP N N 15 113.40 0.020 . 1 . . . . . . . . 4663 1 470 . 1 1 39 39 ASP H H 1 8.53 0.003 . 1 . . . . . . . . 4663 1 471 . 1 1 39 39 ASP CA C 13 55.60 0.060 . 1 . . . . . . . . 4663 1 472 . 1 1 39 39 ASP HA H 1 4.43 0.005 . 1 . . . . . . . . 4663 1 473 . 1 1 40 40 GLN N N 15 117.10 0.020 . 1 . . . . . . . . 4663 1 474 . 1 1 40 40 GLN H H 1 7.91 0.003 . 1 . . . . . . . . 4663 1 475 . 1 1 40 40 GLN CA C 13 55.50 0.060 . 1 . . . . . . . . 4663 1 476 . 1 1 40 40 GLN HA H 1 4.45 0.004 . 1 . . . . . . . . 4663 1 477 . 1 1 40 40 GLN CB C 13 30.10 0.020 . 1 . . . . . . . . 4663 1 478 . 1 1 40 40 GLN HB3 H 1 2.47 0.003 . 1 . . . . . . . . 4663 1 479 . 1 1 40 40 GLN HB2 H 1 1.79 0.006 . 1 . . . . . . . . 4663 1 480 . 1 1 40 40 GLN CG C 13 34.40 0.020 . 1 . . . . . . . . 4663 1 481 . 1 1 40 40 GLN NE2 N 15 111.60 0.010 . 1 . . . . . . . . 4663 1 482 . 1 1 40 40 GLN HE21 H 1 7.68 0.003 . 1 . . . . . . . . 4663 1 483 . 1 1 40 40 GLN HE22 H 1 6.76 0.004 . 1 . . . . . . . . 4663 1 484 . 1 1 40 40 GLN HG3 H 1 2.38 0.003 . 1 . . . . . . . . 4663 1 485 . 1 1 40 40 GLN HG2 H 1 2.38 0.003 . 1 . . . . . . . . 4663 1 486 . 1 1 41 41 GLN N N 15 118.60 0.020 . 1 . . . . . . . . 4663 1 487 . 1 1 41 41 GLN H H 1 7.37 0.002 . 1 . . . . . . . . 4663 1 488 . 1 1 41 41 GLN CA C 13 56.50 0.010 . 1 . . . . . . . . 4663 1 489 . 1 1 41 41 GLN HA H 1 4.14 0.006 . 1 . . . . . . . . 4663 1 490 . 1 1 41 41 GLN CB C 13 30.90 0.030 . 1 . . . . . . . . 4663 1 491 . 1 1 41 41 GLN HB3 H 1 1.91 0.003 . 1 . . . . . . . . 4663 1 492 . 1 1 41 41 GLN HB2 H 1 1.88 0.004 . 1 . . . . . . . . 4663 1 493 . 1 1 41 41 GLN CG C 13 33.60 0.040 . 1 . . . . . . . . 4663 1 494 . 1 1 41 41 GLN HG3 H 1 2.52 0.004 . 1 . . . . . . . . 4663 1 495 . 1 1 41 41 GLN HG2 H 1 1.64 0.003 . 1 . . . . . . . . 4663 1 496 . 1 1 41 41 GLN NE2 N 15 103.90 0.010 . 1 . . . . . . . . 4663 1 497 . 1 1 41 41 GLN HE21 H 1 6.69 0.001 . 1 . . . . . . . . 4663 1 498 . 1 1 41 41 GLN HE22 H 1 6.43 0.003 . 1 . . . . . . . . 4663 1 499 . 1 1 42 42 ARG N N 15 124.60 0.020 . 1 . . . . . . . . 4663 1 500 . 1 1 42 42 ARG H H 1 8.47 0.002 . 1 . . . . . . . . 4663 1 501 . 1 1 42 42 ARG CA C 13 55.40 0.050 . 1 . . . . . . . . 4663 1 502 . 1 1 42 42 ARG HA H 1 4.47 0.004 . 1 . . . . . . . . 4663 1 503 . 1 1 42 42 ARG CB C 13 31.40 0.030 . 1 . . . . . . . . 4663 1 504 . 1 1 42 42 ARG HB3 H 1 1.67 0.005 . 1 . . . . . . . . 4663 1 505 . 1 1 42 42 ARG HB2 H 1 1.55 0.004 . 1 . . . . . . . . 4663 1 506 . 1 1 42 42 ARG CG C 13 27.30 0.030 . 1 . . . . . . . . 4663 1 507 . 1 1 42 42 ARG HG3 H 1 1.46 0.004 . 1 . . . . . . . . 4663 1 508 . 1 1 42 42 ARG HG2 H 1 1.30 0.004 . 1 . . . . . . . . 4663 1 509 . 1 1 42 42 ARG CD C 13 43.70 0.020 . 1 . . . . . . . . 4663 1 510 . 1 1 42 42 ARG NE N 15 84.10 0.010 . 1 . . . . . . . . 4663 1 511 . 1 1 42 42 ARG HE H 1 7.16 0.004 . 1 . . . . . . . . 4663 1 512 . 1 1 42 42 ARG HD3 H 1 3.08 0.003 . 1 . . . . . . . . 4663 1 513 . 1 1 42 42 ARG HD2 H 1 3.08 0.003 . 1 . . . . . . . . 4663 1 514 . 1 1 43 43 LEU N N 15 125.80 0.020 . 1 . . . . . . . . 4663 1 515 . 1 1 43 43 LEU H H 1 8.97 0.002 . 1 . . . . . . . . 4663 1 516 . 1 1 43 43 LEU CA C 13 52.80 0.050 . 1 . . . . . . . . 4663 1 517 . 1 1 43 43 LEU HA H 1 5.29 0.003 . 1 . . . . . . . . 4663 1 518 . 1 1 43 43 LEU CB C 13 44.30 0.030 . 1 . . . . . . . . 4663 1 519 . 1 1 43 43 LEU HB3 H 1 1.03 0.005 . 1 . . . . . . . . 4663 1 520 . 1 1 43 43 LEU HB2 H 1 1.70 0.006 . 1 . . . . . . . . 4663 1 521 . 1 1 43 43 LEU CG C 13 26.90 0.020 . 1 . . . . . . . . 4663 1 522 . 1 1 43 43 LEU HG H 1 1.50 0.003 . 1 . . . . . . . . 4663 1 523 . 1 1 43 43 LEU CD1 C 13 26.90 0.010 . 1 . . . . . . . . 4663 1 524 . 1 1 43 43 LEU HD11 H 1 0.80 0.002 . 1 . . . . . . . . 4663 1 525 . 1 1 43 43 LEU HD12 H 1 0.80 0.002 . 1 . . . . . . . . 4663 1 526 . 1 1 43 43 LEU HD13 H 1 0.80 0.002 . 1 . . . . . . . . 4663 1 527 . 1 1 43 43 LEU CD2 C 13 24.00 0.020 . 1 . . . . . . . . 4663 1 528 . 1 1 43 43 LEU HD21 H 1 0.81 0.002 . 1 . . . . . . . . 4663 1 529 . 1 1 43 43 LEU HD22 H 1 0.81 0.002 . 1 . . . . . . . . 4663 1 530 . 1 1 43 43 LEU HD23 H 1 0.81 0.002 . 1 . . . . . . . . 4663 1 531 . 1 1 44 44 ILE N N 15 122.70 0.020 . 1 . . . . . . . . 4663 1 532 . 1 1 44 44 ILE H H 1 9.14 0.003 . 1 . . . . . . . . 4663 1 533 . 1 1 44 44 ILE CA C 13 59.10 0.020 . 1 . . . . . . . . 4663 1 534 . 1 1 44 44 ILE HA H 1 4.88 0.005 . 1 . . . . . . . . 4663 1 535 . 1 1 44 44 ILE CB C 13 40.40 0.030 . 1 . . . . . . . . 4663 1 536 . 1 1 44 44 ILE HB H 1 1.80 0.003 . 1 . . . . . . . . 4663 1 537 . 1 1 44 44 ILE CG1 C 13 27.30 0.020 . 1 . . . . . . . . 4663 1 538 . 1 1 44 44 ILE HG13 H 1 1.37 0.005 . 1 . . . . . . . . 4663 1 539 . 1 1 44 44 ILE HG12 H 1 1.09 0.005 . 1 . . . . . . . . 4663 1 540 . 1 1 44 44 ILE CG2 C 13 17.60 0.010 . 1 . . . . . . . . 4663 1 541 . 1 1 44 44 ILE HG21 H 1 0.70 0.003 . 1 . . . . . . . . 4663 1 542 . 1 1 44 44 ILE HG22 H 1 0.70 0.003 . 1 . . . . . . . . 4663 1 543 . 1 1 44 44 ILE HG23 H 1 0.70 0.003 . 1 . . . . . . . . 4663 1 544 . 1 1 44 44 ILE CD1 C 13 12.20 0.010 . 1 . . . . . . . . 4663 1 545 . 1 1 44 44 ILE HD11 H 1 0.66 0.003 . 1 . . . . . . . . 4663 1 546 . 1 1 44 44 ILE HD12 H 1 0.66 0.003 . 1 . . . . . . . . 4663 1 547 . 1 1 44 44 ILE HD13 H 1 0.66 0.003 . 1 . . . . . . . . 4663 1 548 . 1 1 45 45 PHE N N 15 127.20 0.010 . 1 . . . . . . . . 4663 1 549 . 1 1 45 45 PHE H H 1 9.14 0.003 . 1 . . . . . . . . 4663 1 550 . 1 1 45 45 PHE CA C 13 56.00 0.030 . 1 . . . . . . . . 4663 1 551 . 1 1 45 45 PHE HA H 1 5.19 0.002 . 1 . . . . . . . . 4663 1 552 . 1 1 45 45 PHE CB C 13 42.90 0.030 . 1 . . . . . . . . 4663 1 553 . 1 1 45 45 PHE HB3 H 1 2.93 0.005 . 1 . . . . . . . . 4663 1 554 . 1 1 45 45 PHE HB2 H 1 2.77 0.003 . 1 . . . . . . . . 4663 1 555 . 1 1 45 45 PHE CZ C 13 130.20 0.000 . 1 . . . . . . . . 4663 1 556 . 1 1 45 45 PHE HZ H 1 7.46 0.000 . 1 . . . . . . . . 4663 1 557 . 1 1 45 45 PHE CD1 C 13 132.20 0.000 . 1 . . . . . . . . 4663 1 558 . 1 1 45 45 PHE CD2 C 13 132.20 0.000 . 1 . . . . . . . . 4663 1 559 . 1 1 45 45 PHE HD1 H 1 7.40 0.000 . 1 . . . . . . . . 4663 1 560 . 1 1 45 45 PHE HD2 H 1 7.40 0.000 . 1 . . . . . . . . 4663 1 561 . 1 1 45 45 PHE CE1 C 13 132.20 0.000 . 1 . . . . . . . . 4663 1 562 . 1 1 45 45 PHE HE1 H 1 7.54 0.000 . 1 . . . . . . . . 4663 1 563 . 1 1 45 45 PHE CE2 C 13 132.20 0.000 . 1 . . . . . . . . 4663 1 564 . 1 1 45 45 PHE HE2 H 1 7.54 0.000 . 1 . . . . . . . . 4663 1 565 . 1 1 46 46 ALA N N 15 133.10 0.020 . 1 . . . . . . . . 4663 1 566 . 1 1 46 46 ALA H H 1 9.02 0.005 . 1 . . . . . . . . 4663 1 567 . 1 1 46 46 ALA CA C 13 52.50 0.010 . 1 . . . . . . . . 4663 1 568 . 1 1 46 46 ALA HA H 1 3.70 0.004 . 1 . . . . . . . . 4663 1 569 . 1 1 46 46 ALA CB C 13 16.30 0.020 . 1 . . . . . . . . 4663 1 570 . 1 1 46 46 ALA HB1 H 1 0.77 0.004 . 1 . . . . . . . . 4663 1 571 . 1 1 46 46 ALA HB2 H 1 0.77 0.004 . 1 . . . . . . . . 4663 1 572 . 1 1 46 46 ALA HB3 H 1 0.77 0.004 . 1 . . . . . . . . 4663 1 573 . 1 1 47 47 GLY N N 15 102.50 0.020 . 1 . . . . . . . . 4663 1 574 . 1 1 47 47 GLY H H 1 8.07 0.002 . 1 . . . . . . . . 4663 1 575 . 1 1 47 47 GLY CA C 13 45.40 0.010 . 1 . . . . . . . . 4663 1 576 . 1 1 47 47 GLY HA3 H 1 4.11 0.004 . 1 . . . . . . . . 4663 1 577 . 1 1 47 47 GLY HA2 H 1 3.46 0.001 . 1 . . . . . . . . 4663 1 578 . 1 1 48 48 LYS N N 15 122.00 0.020 . 1 . . . . . . . . 4663 1 579 . 1 1 48 48 LYS H H 1 8.06 0.004 . 1 . . . . . . . . 4663 1 580 . 1 1 48 48 LYS CA C 13 54.60 0.030 . 1 . . . . . . . . 4663 1 581 . 1 1 48 48 LYS HA H 1 4.65 0.005 . 1 . . . . . . . . 4663 1 582 . 1 1 48 48 LYS CB C 13 34.60 0.020 . 1 . . . . . . . . 4663 1 583 . 1 1 48 48 LYS CG C 13 24.70 0.030 . 1 . . . . . . . . 4663 1 584 . 1 1 48 48 LYS CD C 13 29.20 0.020 . 1 . . . . . . . . 4663 1 585 . 1 1 48 48 LYS CE C 13 42.30 0.020 . 1 . . . . . . . . 4663 1 586 . 1 1 48 48 LYS HB3 H 1 1.97 0.005 . 1 . . . . . . . . 4663 1 587 . 1 1 48 48 LYS HB2 H 1 1.97 0.005 . 1 . . . . . . . . 4663 1 588 . 1 1 48 48 LYS HG3 H 1 1.56 0.006 . 1 . . . . . . . . 4663 1 589 . 1 1 48 48 LYS HG2 H 1 1.56 0.006 . 1 . . . . . . . . 4663 1 590 . 1 1 48 48 LYS HD2 H 1 1.89 0.007 . 1 . . . . . . . . 4663 1 591 . 1 1 48 48 LYS HE2 H 1 3.16 0.004 . 1 . . . . . . . . 4663 1 592 . 1 1 48 48 LYS HD3 H 1 1.89 0.007 . 1 . . . . . . . . 4663 1 593 . 1 1 48 48 LYS HE3 H 1 3.16 0.004 . 1 . . . . . . . . 4663 1 594 . 1 1 49 49 GLN N N 15 123.00 0.010 . 1 . . . . . . . . 4663 1 595 . 1 1 49 49 GLN H H 1 8.63 0.004 . 1 . . . . . . . . 4663 1 596 . 1 1 49 49 GLN CA C 13 55.20 0.010 . 1 . . . . . . . . 4663 1 597 . 1 1 49 49 GLN HA H 1 4.82 0.007 . 1 . . . . . . . . 4663 1 598 . 1 1 49 49 GLN CB C 13 29.50 0.040 . 1 . . . . . . . . 4663 1 599 . 1 1 49 49 GLN CG C 13 34.60 0.030 . 1 . . . . . . . . 4663 1 600 . 1 1 49 49 GLN NE2 N 15 112.30 0.010 . 1 . . . . . . . . 4663 1 601 . 1 1 49 49 GLN HE21 H 1 7.59 0.004 . 1 . . . . . . . . 4663 1 602 . 1 1 49 49 GLN HE22 H 1 6.88 0.006 . 1 . . . . . . . . 4663 1 603 . 1 1 49 49 GLN HB3 H 1 1.96 0.004 . 1 . . . . . . . . 4663 1 604 . 1 1 49 49 GLN HB2 H 1 1.96 0.004 . 1 . . . . . . . . 4663 1 605 . 1 1 49 49 GLN HG3 H 1 2.25 0.004 . 1 . . . . . . . . 4663 1 606 . 1 1 49 49 GLN HG2 H 1 2.25 0.004 . 1 . . . . . . . . 4663 1 607 . 1 1 50 50 LEU N N 15 126.00 0.020 . 1 . . . . . . . . 4663 1 608 . 1 1 50 50 LEU H H 1 8.61 0.004 . 1 . . . . . . . . 4663 1 609 . 1 1 50 50 LEU CA C 13 55.20 0.020 . 1 . . . . . . . . 4663 1 610 . 1 1 50 50 LEU HA H 1 3.86 0.004 . 1 . . . . . . . . 4663 1 611 . 1 1 50 50 LEU CB C 13 41.10 0.020 . 1 . . . . . . . . 4663 1 612 . 1 1 50 50 LEU HB3 H 1 1.11 0.004 . 1 . . . . . . . . 4663 1 613 . 1 1 50 50 LEU HB2 H 1 1.46 0.004 . 1 . . . . . . . . 4663 1 614 . 1 1 50 50 LEU CG C 13 27.10 0.030 . 1 . . . . . . . . 4663 1 615 . 1 1 50 50 LEU HG H 1 1.04 0.006 . 1 . . . . . . . . 4663 1 616 . 1 1 50 50 LEU CD1 C 13 25.50 0.020 . 1 . . . . . . . . 4663 1 617 . 1 1 50 50 LEU HD11 H 1 0.48 0.003 . 1 . . . . . . . . 4663 1 618 . 1 1 50 50 LEU HD12 H 1 0.48 0.003 . 1 . . . . . . . . 4663 1 619 . 1 1 50 50 LEU HD13 H 1 0.48 0.003 . 1 . . . . . . . . 4663 1 620 . 1 1 50 50 LEU CD2 C 13 22.20 0.010 . 1 . . . . . . . . 4663 1 621 . 1 1 50 50 LEU HD21 H 1 0.04 0.002 . 1 . . . . . . . . 4663 1 622 . 1 1 50 50 LEU HD22 H 1 0.04 0.002 . 1 . . . . . . . . 4663 1 623 . 1 1 50 50 LEU HD23 H 1 0.04 0.002 . 1 . . . . . . . . 4663 1 624 . 1 1 51 51 GLU N N 15 123.40 0.020 . 1 . . . . . . . . 4663 1 625 . 1 1 51 51 GLU H H 1 8.21 0.002 . 1 . . . . . . . . 4663 1 626 . 1 1 51 51 GLU CA C 13 55.50 0.040 . 1 . . . . . . . . 4663 1 627 . 1 1 51 51 GLU HA H 1 4.55 0.003 . 1 . . . . . . . . 4663 1 628 . 1 1 51 51 GLU CB C 13 32.30 0.010 . 1 . . . . . . . . 4663 1 629 . 1 1 51 51 GLU HB3 H 1 2.17 0.003 . 1 . . . . . . . . 4663 1 630 . 1 1 51 51 GLU HB2 H 1 1.91 0.003 . 1 . . . . . . . . 4663 1 631 . 1 1 51 51 GLU CG C 13 36.30 0.040 . 1 . . . . . . . . 4663 1 632 . 1 1 51 51 GLU HG3 H 1 2.43 0.004 . 1 . . . . . . . . 4663 1 633 . 1 1 51 51 GLU HG2 H 1 2.30 0.004 . 1 . . . . . . . . 4663 1 634 . 1 1 52 52 ASP N N 15 120.90 0.020 . 1 . . . . . . . . 4663 1 635 . 1 1 52 52 ASP H H 1 8.17 0.003 . 1 . . . . . . . . 4663 1 636 . 1 1 52 52 ASP CA C 13 56.20 0.030 . 1 . . . . . . . . 4663 1 637 . 1 1 52 52 ASP HA H 1 4.27 0.003 . 1 . . . . . . . . 4663 1 638 . 1 1 52 52 ASP CB C 13 40.40 0.030 . 1 . . . . . . . . 4663 1 639 . 1 1 52 52 ASP HB3 H 1 2.64 0.003 . 1 . . . . . . . . 4663 1 640 . 1 1 52 52 ASP HB2 H 1 2.47 0.004 . 1 . . . . . . . . 4663 1 641 . 1 1 53 53 GLY N N 15 111.10 0.020 . 1 . . . . . . . . 4663 1 642 . 1 1 53 53 GLY H H 1 9.98 0.006 . 1 . . . . . . . . 4663 1 643 . 1 1 53 53 GLY CA C 13 45.20 0.020 . 1 . . . . . . . . 4663 1 644 . 1 1 53 53 GLY HA3 H 1 4.22 0.003 . 1 . . . . . . . . 4663 1 645 . 1 1 53 53 GLY HA2 H 1 3.93 0.004 . 1 . . . . . . . . 4663 1 646 . 1 1 54 54 ARG N N 15 119.10 0.010 . 1 . . . . . . . . 4663 1 647 . 1 1 54 54 ARG H H 1 7.49 0.003 . 1 . . . . . . . . 4663 1 648 . 1 1 54 54 ARG CA C 13 54.30 0.030 . 1 . . . . . . . . 4663 1 649 . 1 1 54 54 ARG HA H 1 4.78 0.010 . 1 . . . . . . . . 4663 1 650 . 1 1 54 54 ARG CB C 13 32.40 0.010 . 1 . . . . . . . . 4663 1 651 . 1 1 54 54 ARG CG C 13 27.30 0.030 . 1 . . . . . . . . 4663 1 652 . 1 1 54 54 ARG HG3 H 1 1.94 0.004 . 1 . . . . . . . . 4663 1 653 . 1 1 54 54 ARG HG2 H 1 1.64 0.004 . 1 . . . . . . . . 4663 1 654 . 1 1 54 54 ARG CD C 13 42.80 0.000 . 1 . . . . . . . . 4663 1 655 . 1 1 54 54 ARG NE N 15 85.40 0.020 . 1 . . . . . . . . 4663 1 656 . 1 1 54 54 ARG HE H 1 7.23 0.005 . 1 . . . . . . . . 4663 1 657 . 1 1 54 54 ARG HB3 H 1 2.32 0.007 . 1 . . . . . . . . 4663 1 658 . 1 1 54 54 ARG HB2 H 1 2.32 0.007 . 1 . . . . . . . . 4663 1 659 . 1 1 54 54 ARG HD3 H 1 3.19 0.005 . 1 . . . . . . . . 4663 1 660 . 1 1 54 54 ARG HD2 H 1 3.19 0.005 . 1 . . . . . . . . 4663 1 661 . 1 1 55 55 THR N N 15 111.10 0.020 . 1 . . . . . . . . 4663 1 662 . 1 1 55 55 THR H H 1 8.70 0.003 . 1 . . . . . . . . 4663 1 663 . 1 1 55 55 THR CA C 13 60.50 0.020 . 1 . . . . . . . . 4663 1 664 . 1 1 55 55 THR HA H 1 4.97 0.005 . 1 . . . . . . . . 4663 1 665 . 1 1 55 55 THR CB C 13 71.20 0.050 . 1 . . . . . . . . 4663 1 666 . 1 1 55 55 THR HB H 1 4.59 0.003 . 1 . . . . . . . . 4663 1 667 . 1 1 55 55 THR CG2 C 13 22.30 0.020 . 1 . . . . . . . . 4663 1 668 . 1 1 55 55 THR HG21 H 1 1.20 0.004 . 1 . . . . . . . . 4663 1 669 . 1 1 55 55 THR HG22 H 1 1.20 0.004 . 1 . . . . . . . . 4663 1 670 . 1 1 55 55 THR HG23 H 1 1.20 0.004 . 1 . . . . . . . . 4663 1 671 . 1 1 56 56 LEU N N 15 120.40 0.020 . 1 . . . . . . . . 4663 1 672 . 1 1 56 56 LEU H H 1 8.66 0.003 . 1 . . . . . . . . 4663 1 673 . 1 1 56 56 LEU CA C 13 58.60 0.050 . 1 . . . . . . . . 4663 1 674 . 1 1 56 56 LEU HA H 1 4.10 0.003 . 1 . . . . . . . . 4663 1 675 . 1 1 56 56 LEU CB C 13 38.90 0.030 . 1 . . . . . . . . 4663 1 676 . 1 1 56 56 LEU HB3 H 1 1.28 0.004 . 1 . . . . . . . . 4663 1 677 . 1 1 56 56 LEU HB2 H 1 2.01 0.004 . 1 . . . . . . . . 4663 1 678 . 1 1 56 56 LEU CG C 13 27.20 0.040 . 1 . . . . . . . . 4663 1 679 . 1 1 56 56 LEU HG H 1 1.70 0.009 . 1 . . . . . . . . 4663 1 680 . 1 1 56 56 LEU CD1 C 13 26.30 0.010 . 1 . . . . . . . . 4663 1 681 . 1 1 56 56 LEU HD11 H 1 0.70 0.006 . 1 . . . . . . . . 4663 1 682 . 1 1 56 56 LEU HD12 H 1 0.70 0.006 . 1 . . . . . . . . 4663 1 683 . 1 1 56 56 LEU HD13 H 1 0.70 0.006 . 1 . . . . . . . . 4663 1 684 . 1 1 56 56 LEU CD2 C 13 22.20 0.020 . 1 . . . . . . . . 4663 1 685 . 1 1 56 56 LEU HD21 H 1 0.56 0.005 . 1 . . . . . . . . 4663 1 686 . 1 1 56 56 LEU HD22 H 1 0.56 0.005 . 1 . . . . . . . . 4663 1 687 . 1 1 56 56 LEU HD23 H 1 0.56 0.005 . 1 . . . . . . . . 4663 1 688 . 1 1 57 57 SER N N 15 113.80 0.020 . 1 . . . . . . . . 4663 1 689 . 1 1 57 57 SER H H 1 8.71 0.003 . 1 . . . . . . . . 4663 1 690 . 1 1 57 57 SER CA C 13 60.60 0.060 . 1 . . . . . . . . 4663 1 691 . 1 1 57 57 SER HA H 1 4.39 0.004 . 1 . . . . . . . . 4663 1 692 . 1 1 57 57 SER CB C 13 62.60 0.050 . 1 . . . . . . . . 4663 1 693 . 1 1 57 57 SER HB3 H 1 3.79 0.003 . 1 . . . . . . . . 4663 1 694 . 1 1 57 57 SER HB2 H 1 3.94 0.003 . 1 . . . . . . . . 4663 1 695 . 1 1 58 58 ASP N N 15 124.20 0.020 . 1 . . . . . . . . 4663 1 696 . 1 1 58 58 ASP H H 1 7.85 0.003 . 1 . . . . . . . . 4663 1 697 . 1 1 58 58 ASP CA C 13 57.00 0.040 . 1 . . . . . . . . 4663 1 698 . 1 1 58 58 ASP HA H 1 4.34 0.005 . 1 . . . . . . . . 4663 1 699 . 1 1 58 58 ASP CB C 13 40.10 0.030 . 1 . . . . . . . . 4663 1 700 . 1 1 58 58 ASP HB3 H 1 2.26 0.003 . 1 . . . . . . . . 4663 1 701 . 1 1 58 58 ASP HB2 H 1 2.93 0.003 . 1 . . . . . . . . 4663 1 702 . 1 1 59 59 TYR N N 15 115.90 0.010 . 1 . . . . . . . . 4663 1 703 . 1 1 59 59 TYR H H 1 7.49 0.003 . 1 . . . . . . . . 4663 1 704 . 1 1 59 59 TYR CA C 13 58.50 0.020 . 1 . . . . . . . . 4663 1 705 . 1 1 59 59 TYR HA H 1 4.54 0.004 . 1 . . . . . . . . 4663 1 706 . 1 1 59 59 TYR CB C 13 39.40 0.040 . 1 . . . . . . . . 4663 1 707 . 1 1 59 59 TYR HB3 H 1 3.44 0.002 . 1 . . . . . . . . 4663 1 708 . 1 1 59 59 TYR HB2 H 1 2.57 0.005 . 1 . . . . . . . . 4663 1 709 . 1 1 59 59 TYR CD1 C 13 133.50 0.000 . 1 . . . . . . . . 4663 1 710 . 1 1 59 59 TYR CD2 C 13 133.50 0.000 . 1 . . . . . . . . 4663 1 711 . 1 1 59 59 TYR HD1 H 1 7.22 0.000 . 1 . . . . . . . . 4663 1 712 . 1 1 59 59 TYR CE1 C 13 118.80 0.000 . 1 . . . . . . . . 4663 1 713 . 1 1 59 59 TYR CE2 C 13 118.80 0.000 . 1 . . . . . . . . 4663 1 714 . 1 1 59 59 TYR HE1 H 1 6.85 0.000 . 1 . . . . . . . . 4663 1 715 . 1 1 59 59 TYR HE2 H 1 6.85 0.000 . 1 . . . . . . . . 4663 1 716 . 1 1 60 60 ASN N N 15 115.30 0.010 . 1 . . . . . . . . 4663 1 717 . 1 1 60 60 ASN H H 1 8.15 0.003 . 1 . . . . . . . . 4663 1 718 . 1 1 60 60 ASN CA C 13 54.10 0.030 . 1 . . . . . . . . 4663 1 719 . 1 1 60 60 ASN HA H 1 4.46 0.005 . 1 . . . . . . . . 4663 1 720 . 1 1 60 60 ASN CB C 13 37.20 0.040 . 1 . . . . . . . . 4663 1 721 . 1 1 60 60 ASN HB3 H 1 2.83 0.003 . 1 . . . . . . . . 4663 1 722 . 1 1 60 60 ASN HB2 H 1 3.23 0.003 . 1 . . . . . . . . 4663 1 723 . 1 1 60 60 ASN ND2 N 15 111.80 0.010 . 1 . . . . . . . . 4663 1 724 . 1 1 60 60 ASN HD21 H 1 7.54 0.004 . 1 . . . . . . . . 4663 1 725 . 1 1 60 60 ASN HD22 H 1 6.83 0.004 . 1 . . . . . . . . 4663 1 726 . 1 1 61 61 LEU N N 15 118.00 0.010 . 1 . . . . . . . . 4663 1 727 . 1 1 61 61 LEU H H 1 6.81 0.002 . 1 . . . . . . . . 4663 1 728 . 1 1 61 61 LEU CA C 13 56.00 0.020 . 1 . . . . . . . . 4663 1 729 . 1 1 61 61 LEU HA H 1 3.70 0.004 . 1 . . . . . . . . 4663 1 730 . 1 1 61 61 LEU CB C 13 42.60 0.030 . 1 . . . . . . . . 4663 1 731 . 1 1 61 61 LEU HB3 H 1 0.97 0.004 . 1 . . . . . . . . 4663 1 732 . 1 1 61 61 LEU HB2 H 1 1.32 0.006 . 1 . . . . . . . . 4663 1 733 . 1 1 61 61 LEU CG C 13 27.90 0.040 . 1 . . . . . . . . 4663 1 734 . 1 1 61 61 LEU HG H 1 1.11 0.005 . 1 . . . . . . . . 4663 1 735 . 1 1 61 61 LEU CD1 C 13 26.30 0.030 . 1 . . . . . . . . 4663 1 736 . 1 1 61 61 LEU HD11 H 1 0.55 0.002 . 1 . . . . . . . . 4663 1 737 . 1 1 61 61 LEU HD12 H 1 0.55 0.002 . 1 . . . . . . . . 4663 1 738 . 1 1 61 61 LEU HD13 H 1 0.55 0.002 . 1 . . . . . . . . 4663 1 739 . 1 1 61 61 LEU CD2 C 13 23.50 0.020 . 1 . . . . . . . . 4663 1 740 . 1 1 62 62 GLN N N 15 118.50 0.010 . 1 . . . . . . . . 4663 1 741 . 1 1 62 62 GLN H H 1 7.69 0.004 . 1 . . . . . . . . 4663 1 742 . 1 1 62 62 GLN CA C 13 53.50 0.030 . 1 . . . . . . . . 4663 1 743 . 1 1 62 62 GLN HA H 1 4.60 0.003 . 1 . . . . . . . . 4663 1 744 . 1 1 62 62 GLN CB C 13 32.40 0.050 . 1 . . . . . . . . 4663 1 745 . 1 1 62 62 GLN HB3 H 1 2.22 0.005 . 1 . . . . . . . . 4663 1 746 . 1 1 62 62 GLN HB2 H 1 1.84 0.006 . 1 . . . . . . . . 4663 1 747 . 1 1 62 62 GLN CG C 13 33.20 0.080 . 1 . . . . . . . . 4663 1 748 . 1 1 62 62 GLN NE2 N 15 112.50 0.010 . 1 . . . . . . . . 4663 1 749 . 1 1 62 62 GLN HE21 H 1 7.25 0.004 . 1 . . . . . . . . 4663 1 750 . 1 1 62 62 GLN HE22 H 1 6.81 0.003 . 1 . . . . . . . . 4663 1 751 . 1 1 62 62 GLN HG3 H 1 2.36 0.008 . 1 . . . . . . . . 4663 1 752 . 1 1 62 62 GLN HG2 H 1 2.36 0.008 . 1 . . . . . . . . 4663 1 753 . 1 1 63 63 LYS N N 15 119.70 0.010 . 1 . . . . . . . . 4663 1 754 . 1 1 63 63 LYS H H 1 8.41 0.003 . 1 . . . . . . . . 4663 1 755 . 1 1 63 63 LYS CA C 13 58.00 0.000 . 1 . . . . . . . . 4663 1 756 . 1 1 63 63 LYS HA H 1 4.04 0.003 . 1 . . . . . . . . 4663 1 757 . 1 1 63 63 LYS CB C 13 32.60 0.020 . 1 . . . . . . . . 4663 1 758 . 1 1 63 63 LYS HB3 H 1 1.96 0.004 . 1 . . . . . . . . 4663 1 759 . 1 1 63 63 LYS HB2 H 1 1.84 0.005 . 1 . . . . . . . . 4663 1 760 . 1 1 63 63 LYS CG C 13 24.50 0.020 . 1 . . . . . . . . 4663 1 761 . 1 1 63 63 LYS HG3 H 1 1.52 0.002 . 1 . . . . . . . . 4663 1 762 . 1 1 63 63 LYS HG2 H 1 1.48 0.004 . 1 . . . . . . . . 4663 1 763 . 1 1 63 63 LYS CD C 13 29.80 0.000 . 1 . . . . . . . . 4663 1 764 . 1 1 63 63 LYS CE C 13 42.10 0.030 . 1 . . . . . . . . 4663 1 765 . 1 1 63 63 LYS HD2 H 1 1.73 0.004 . 1 . . . . . . . . 4663 1 766 . 1 1 63 63 LYS HE2 H 1 3.03 0.005 . 1 . . . . . . . . 4663 1 767 . 1 1 63 63 LYS HD3 H 1 1.73 0.004 . 1 . . . . . . . . 4663 1 768 . 1 1 63 63 LYS HE3 H 1 3.03 0.005 . 1 . . . . . . . . 4663 1 769 . 1 1 64 64 GLU N N 15 115.60 0.020 . 1 . . . . . . . . 4663 1 770 . 1 1 64 64 GLU H H 1 9.11 0.004 . 1 . . . . . . . . 4663 1 771 . 1 1 64 64 GLU CA C 13 58.30 0.020 . 1 . . . . . . . . 4663 1 772 . 1 1 64 64 GLU HA H 1 3.32 0.007 . 1 . . . . . . . . 4663 1 773 . 1 1 64 64 GLU CB C 13 26.30 0.030 . 1 . . . . . . . . 4663 1 774 . 1 1 64 64 GLU HB3 H 1 2.45 0.008 . 1 . . . . . . . . 4663 1 775 . 1 1 64 64 GLU HB2 H 1 2.37 0.004 . 1 . . . . . . . . 4663 1 776 . 1 1 64 64 GLU CG C 13 37.30 0.040 . 1 . . . . . . . . 4663 1 777 . 1 1 64 64 GLU HG3 H 1 2.18 0.003 . 1 . . . . . . . . 4663 1 778 . 1 1 64 64 GLU HG2 H 1 2.18 0.003 . 1 . . . . . . . . 4663 1 779 . 1 1 65 65 SER N N 15 116.10 0.010 . 1 . . . . . . . . 4663 1 780 . 1 1 65 65 SER H H 1 7.92 0.003 . 1 . . . . . . . . 4663 1 781 . 1 1 65 65 SER CA C 13 61.20 0.040 . 1 . . . . . . . . 4663 1 782 . 1 1 65 65 SER HA H 1 4.60 0.003 . 1 . . . . . . . . 4663 1 783 . 1 1 65 65 SER CB C 13 64.70 0.030 . 1 . . . . . . . . 4663 1 784 . 1 1 65 65 SER HB3 H 1 3.81 0.006 . 1 . . . . . . . . 4663 1 785 . 1 1 65 65 SER HB2 H 1 3.65 0.012 . 1 . . . . . . . . 4663 1 786 . 1 1 66 66 THR N N 15 118.00 0.020 . 1 . . . . . . . . 4663 1 787 . 1 1 66 66 THR H H 1 8.64 0.003 . 1 . . . . . . . . 4663 1 788 . 1 1 66 66 THR CA C 13 62.50 0.040 . 1 . . . . . . . . 4663 1 789 . 1 1 66 66 THR HA H 1 5.24 0.005 . 1 . . . . . . . . 4663 1 790 . 1 1 66 66 THR CB C 13 70.10 0.020 . 1 . . . . . . . . 4663 1 791 . 1 1 66 66 THR HB H 1 4.08 0.002 . 1 . . . . . . . . 4663 1 792 . 1 1 66 66 THR CG2 C 13 21.50 0.030 . 1 . . . . . . . . 4663 1 793 . 1 1 66 66 THR HG21 H 1 0.90 0.003 . 1 . . . . . . . . 4663 1 794 . 1 1 66 66 THR HG22 H 1 0.90 0.003 . 1 . . . . . . . . 4663 1 795 . 1 1 66 66 THR HG23 H 1 0.90 0.003 . 1 . . . . . . . . 4663 1 796 . 1 1 67 67 ILE N N 15 127.70 0.020 . 1 . . . . . . . . 4663 1 797 . 1 1 67 67 ILE H H 1 9.32 0.002 . 1 . . . . . . . . 4663 1 798 . 1 1 67 67 ILE CA C 13 59.60 0.050 . 1 . . . . . . . . 4663 1 799 . 1 1 67 67 ILE HA H 1 4.63 0.004 . 1 . . . . . . . . 4663 1 800 . 1 1 67 67 ILE CB C 13 41.10 0.020 . 1 . . . . . . . . 4663 1 801 . 1 1 67 67 ILE HB H 1 1.74 0.005 . 1 . . . . . . . . 4663 1 802 . 1 1 67 67 ILE CG1 C 13 28.50 0.020 . 1 . . . . . . . . 4663 1 803 . 1 1 67 67 ILE HG13 H 1 1.44 0.005 . 1 . . . . . . . . 4663 1 804 . 1 1 67 67 ILE HG12 H 1 0.89 0.004 . 1 . . . . . . . . 4663 1 805 . 1 1 67 67 ILE CG2 C 13 19.60 0.000 . 1 . . . . . . . . 4663 1 806 . 1 1 67 67 ILE HG21 H 1 0.84 0.006 . 1 . . . . . . . . 4663 1 807 . 1 1 67 67 ILE HG22 H 1 0.84 0.006 . 1 . . . . . . . . 4663 1 808 . 1 1 67 67 ILE HG23 H 1 0.84 0.006 . 1 . . . . . . . . 4663 1 809 . 1 1 67 67 ILE CD1 C 13 15.30 0.010 . 1 . . . . . . . . 4663 1 810 . 1 1 67 67 ILE HD11 H 1 0.66 0.002 . 1 . . . . . . . . 4663 1 811 . 1 1 67 67 ILE HD12 H 1 0.66 0.002 . 1 . . . . . . . . 4663 1 812 . 1 1 67 67 ILE HD13 H 1 0.66 0.002 . 1 . . . . . . . . 4663 1 813 . 1 1 68 68 HIS N N 15 125.20 0.030 . 1 . . . . . . . . 4663 1 814 . 1 1 68 68 HIS H H 1 9.34 0.003 . 1 . . . . . . . . 4663 1 815 . 1 1 68 68 HIS CA C 13 56.30 0.020 . 1 . . . . . . . . 4663 1 816 . 1 1 68 68 HIS HA H 1 5.01 0.005 . 1 . . . . . . . . 4663 1 817 . 1 1 68 68 HIS CB C 13 31.40 0.050 . 1 . . . . . . . . 4663 1 818 . 1 1 68 68 HIS HB3 H 1 3.08 0.001 . 1 . . . . . . . . 4663 1 819 . 1 1 68 68 HIS HB2 H 1 3.05 0.004 . 1 . . . . . . . . 4663 1 820 . 1 1 68 68 HIS CD2 C 13 119.70 0.000 . 1 . . . . . . . . 4663 1 821 . 1 1 68 68 HIS HD2 H 1 7.07 0.000 . 1 . . . . . . . . 4663 1 822 . 1 1 68 68 HIS CE1 C 13 137.70 0.000 . 1 . . . . . . . . 4663 1 823 . 1 1 68 68 HIS HE1 H 1 8.00 0.000 . 1 . . . . . . . . 4663 1 824 . 1 1 69 69 LEU N N 15 125.00 0.010 . 1 . . . . . . . . 4663 1 825 . 1 1 69 69 LEU H H 1 8.33 0.004 . 1 . . . . . . . . 4663 1 826 . 1 1 69 69 LEU CA C 13 54.20 0.050 . 1 . . . . . . . . 4663 1 827 . 1 1 69 69 LEU HA H 1 5.09 0.004 . 1 . . . . . . . . 4663 1 828 . 1 1 69 69 LEU CB C 13 43.80 0.030 . 1 . . . . . . . . 4663 1 829 . 1 1 69 69 LEU HB3 H 1 1.68 0.008 . 1 . . . . . . . . 4663 1 830 . 1 1 69 69 LEU HB2 H 1 1.10 0.006 . 1 . . . . . . . . 4663 1 831 . 1 1 69 69 LEU CG C 13 27.80 0.030 . 1 . . . . . . . . 4663 1 832 . 1 1 69 69 LEU HG H 1 1.38 0.005 . 1 . . . . . . . . 4663 1 833 . 1 1 69 69 LEU CD1 C 13 24.40 0.010 . 1 . . . . . . . . 4663 1 834 . 1 1 69 69 LEU HD11 H 1 0.85 0.007 . 1 . . . . . . . . 4663 1 835 . 1 1 69 69 LEU HD12 H 1 0.85 0.007 . 1 . . . . . . . . 4663 1 836 . 1 1 69 69 LEU HD13 H 1 0.85 0.007 . 1 . . . . . . . . 4663 1 837 . 1 1 69 69 LEU CD2 C 13 26.20 0.020 . 1 . . . . . . . . 4663 1 838 . 1 1 69 69 LEU HD21 H 1 0.75 0.003 . 1 . . . . . . . . 4663 1 839 . 1 1 69 69 LEU HD22 H 1 0.75 0.003 . 1 . . . . . . . . 4663 1 840 . 1 1 69 69 LEU HD23 H 1 0.75 0.003 . 1 . . . . . . . . 4663 1 841 . 1 1 70 70 VAL N N 15 126.40 0.010 . 1 . . . . . . . . 4663 1 842 . 1 1 70 70 VAL H H 1 9.23 0.002 . 1 . . . . . . . . 4663 1 843 . 1 1 70 70 VAL CA C 13 60.50 0.040 . 1 . . . . . . . . 4663 1 844 . 1 1 70 70 VAL HA H 1 4.41 0.001 . 1 . . . . . . . . 4663 1 845 . 1 1 70 70 VAL CB C 13 34.70 0.020 . 1 . . . . . . . . 4663 1 846 . 1 1 70 70 VAL HB H 1 2.12 0.001 . 1 . . . . . . . . 4663 1 847 . 1 1 70 70 VAL CG1 C 13 21.50 0.010 . 1 . . . . . . . . 4663 1 848 . 1 1 70 70 VAL HG11 H 1 0.94 0.003 . 1 . . . . . . . . 4663 1 849 . 1 1 70 70 VAL HG12 H 1 0.94 0.003 . 1 . . . . . . . . 4663 1 850 . 1 1 70 70 VAL HG13 H 1 0.94 0.003 . 1 . . . . . . . . 4663 1 851 . 1 1 70 70 VAL CG2 C 13 20.40 0.010 . 1 . . . . . . . . 4663 1 852 . 1 1 70 70 VAL HG21 H 1 0.83 0.003 . 1 . . . . . . . . 4663 1 853 . 1 1 70 70 VAL HG22 H 1 0.83 0.003 . 1 . . . . . . . . 4663 1 854 . 1 1 70 70 VAL HG23 H 1 0.83 0.003 . 1 . . . . . . . . 4663 1 855 . 1 1 71 71 LEU N N 15 122.90 0.020 . 1 . . . . . . . . 4663 1 856 . 1 1 71 71 LEU H H 1 8.06 0.002 . 1 . . . . . . . . 4663 1 857 . 1 1 71 71 LEU CA C 13 54.40 0.010 . 1 . . . . . . . . 4663 1 858 . 1 1 71 71 LEU HA H 1 4.86 0.003 . 1 . . . . . . . . 4663 1 859 . 1 1 71 71 LEU CB C 13 42.90 0.010 . 1 . . . . . . . . 4663 1 860 . 1 1 71 71 LEU HB3 H 1 1.64 0.003 . 1 . . . . . . . . 4663 1 861 . 1 1 71 71 LEU HB2 H 1 1.57 0.002 . 1 . . . . . . . . 4663 1 862 . 1 1 71 71 LEU CG C 13 27.50 0.030 . 1 . . . . . . . . 4663 1 863 . 1 1 71 71 LEU HG H 1 1.66 0.003 . 1 . . . . . . . . 4663 1 864 . 1 1 71 71 LEU CD1 C 13 25.00 0.010 . 1 . . . . . . . . 4663 1 865 . 1 1 71 71 LEU HD11 H 1 0.97 0.003 . 1 . . . . . . . . 4663 1 866 . 1 1 71 71 LEU HD12 H 1 0.97 0.003 . 1 . . . . . . . . 4663 1 867 . 1 1 71 71 LEU HD13 H 1 0.97 0.003 . 1 . . . . . . . . 4663 1 868 . 1 1 71 71 LEU CD2 C 13 24.00 0.000 . 1 . . . . . . . . 4663 1 869 . 1 1 71 71 LEU HD21 H 1 0.88 0.002 . 1 . . . . . . . . 4663 1 870 . 1 1 71 71 LEU HD22 H 1 0.88 0.002 . 1 . . . . . . . . 4663 1 871 . 1 1 71 71 LEU HD23 H 1 0.88 0.002 . 1 . . . . . . . . 4663 1 872 . 1 1 72 72 ARG N N 15 123.90 0.020 . 1 . . . . . . . . 4663 1 873 . 1 1 72 72 ARG H H 1 8.54 0.003 . 1 . . . . . . . . 4663 1 874 . 1 1 72 72 ARG CA C 13 55.90 0.020 . 1 . . . . . . . . 4663 1 875 . 1 1 72 72 ARG HA H 1 4.23 0.003 . 1 . . . . . . . . 4663 1 876 . 1 1 72 72 ARG CB C 13 31.30 0.030 . 1 . . . . . . . . 4663 1 877 . 1 1 72 72 ARG HB3 H 1 1.75 0.003 . 1 . . . . . . . . 4663 1 878 . 1 1 72 72 ARG HB2 H 1 1.52 0.004 . 1 . . . . . . . . 4663 1 879 . 1 1 72 72 ARG CG C 13 27.30 0.020 . 1 . . . . . . . . 4663 1 880 . 1 1 72 72 ARG CD C 13 43.60 0.000 . 1 . . . . . . . . 4663 1 881 . 1 1 72 72 ARG NE N 15 84.30 0.010 . 1 . . . . . . . . 4663 1 882 . 1 1 72 72 ARG HE H 1 7.11 0.007 . 1 . . . . . . . . 4663 1 883 . 1 1 72 72 ARG HG3 H 1 1.53 0.006 . 1 . . . . . . . . 4663 1 884 . 1 1 72 72 ARG HG2 H 1 1.53 0.006 . 1 . . . . . . . . 4663 1 885 . 1 1 72 72 ARG HD3 H 1 3.14 0.004 . 1 . . . . . . . . 4663 1 886 . 1 1 72 72 ARG HD2 H 1 3.14 0.004 . 1 . . . . . . . . 4663 1 887 . 1 1 73 73 LEU N N 15 124.70 0.020 . 1 . . . . . . . . 4663 1 888 . 1 1 73 73 LEU H H 1 8.35 0.003 . 1 . . . . . . . . 4663 1 889 . 1 1 73 73 LEU CA C 13 54.80 0.010 . 1 . . . . . . . . 4663 1 890 . 1 1 73 73 LEU HA H 1 4.39 0.001 . 1 . . . . . . . . 4663 1 891 . 1 1 73 73 LEU CB C 13 42.50 0.010 . 1 . . . . . . . . 4663 1 892 . 1 1 73 73 LEU HB3 H 1 1.64 0.002 . 1 . . . . . . . . 4663 1 893 . 1 1 73 73 LEU HB2 H 1 1.56 0.003 . 1 . . . . . . . . 4663 1 894 . 1 1 73 73 LEU CG C 13 27.20 0.010 . 1 . . . . . . . . 4663 1 895 . 1 1 73 73 LEU HG H 1 1.62 0.002 . 1 . . . . . . . . 4663 1 896 . 1 1 73 73 LEU CD1 C 13 25.00 0.010 . 1 . . . . . . . . 4663 1 897 . 1 1 73 73 LEU HD11 H 1 0.93 0.004 . 1 . . . . . . . . 4663 1 898 . 1 1 73 73 LEU HD12 H 1 0.93 0.004 . 1 . . . . . . . . 4663 1 899 . 1 1 73 73 LEU HD13 H 1 0.93 0.004 . 1 . . . . . . . . 4663 1 900 . 1 1 73 73 LEU CD2 C 13 23.30 0.000 . 1 . . . . . . . . 4663 1 901 . 1 1 73 73 LEU HD21 H 1 0.87 0.002 . 1 . . . . . . . . 4663 1 902 . 1 1 73 73 LEU HD22 H 1 0.87 0.002 . 1 . . . . . . . . 4663 1 903 . 1 1 73 73 LEU HD23 H 1 0.87 0.002 . 1 . . . . . . . . 4663 1 904 . 1 1 74 74 ARG N N 15 122.00 0.020 . 1 . . . . . . . . 4663 1 905 . 1 1 74 74 ARG H H 1 8.43 0.003 . 1 . . . . . . . . 4663 1 906 . 1 1 74 74 ARG CA C 13 56.60 0.020 . 1 . . . . . . . . 4663 1 907 . 1 1 74 74 ARG HA H 1 4.29 0.004 . 1 . . . . . . . . 4663 1 908 . 1 1 74 74 ARG CB C 13 30.70 0.030 . 1 . . . . . . . . 4663 1 909 . 1 1 74 74 ARG HB3 H 1 1.86 0.003 . 1 . . . . . . . . 4663 1 910 . 1 1 74 74 ARG HB2 H 1 1.79 0.002 . 1 . . . . . . . . 4663 1 911 . 1 1 74 74 ARG CG C 13 27.10 0.010 . 1 . . . . . . . . 4663 1 912 . 1 1 74 74 ARG CD C 13 43.40 0.010 . 1 . . . . . . . . 4663 1 913 . 1 1 74 74 ARG NE N 15 84.70 0.020 . 1 . . . . . . . . 4663 1 914 . 1 1 74 74 ARG HE H 1 7.25 0.005 . 1 . . . . . . . . 4663 1 915 . 1 1 74 74 ARG HG3 H 1 1.64 0.004 . 1 . . . . . . . . 4663 1 916 . 1 1 74 74 ARG HG2 H 1 1.64 0.004 . 1 . . . . . . . . 4663 1 917 . 1 1 74 74 ARG HD3 H 1 3.20 0.002 . 1 . . . . . . . . 4663 1 918 . 1 1 74 74 ARG HD2 H 1 3.20 0.002 . 1 . . . . . . . . 4663 1 919 . 1 1 75 75 GLY N N 15 111.10 0.020 . 1 . . . . . . . . 4663 1 920 . 1 1 75 75 GLY H H 1 8.48 0.004 . 1 . . . . . . . . 4663 1 921 . 1 1 75 75 GLY CA C 13 45.30 0.020 . 1 . . . . . . . . 4663 1 922 . 1 1 75 75 GLY HA3 H 1 3.96 0.002 . 1 . . . . . . . . 4663 1 923 . 1 1 75 75 GLY HA2 H 1 3.96 0.002 . 1 . . . . . . . . 4663 1 924 . 1 1 76 76 GLY N N 15 115.20 0.020 . 1 . . . . . . . . 4663 1 925 . 1 1 76 76 GLY H H 1 7.94 0.004 . 1 . . . . . . . . 4663 1 926 . 1 1 76 76 GLY CA C 13 46.10 0.000 . 1 . . . . . . . . 4663 1 927 . 1 1 76 76 GLY HA3 H 1 3.81 0.000 . 1 . . . . . . . . 4663 1 928 . 1 1 76 76 GLY HA2 H 1 3.74 0.000 . 1 . . . . . . . . 4663 1 stop_ save_