data_4974 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4974 _Entry.Title ; Rapid Protein fold Determination using Secondary Chemical Shifts and Cross- hydrogen bond 15N-13C' Scalar Couplings (3hbJNC') ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-03-19 _Entry.Accession_date 2001-03-19 _Entry.Last_release_date 2001-10-17 _Entry.Original_release_date 2001-10-17 _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 Alexandre Bonvin . M.J.J. . 4974 2 Klaartje Houben . . . 4974 3 Marc Guenneugues . . . 4974 4 Robert Kaptein . . . 4974 5 Rolf Boelens . . . 4974 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4974 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 489 4974 '13C chemical shifts' 269 4974 '15N chemical shifts' 69 4974 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 . . 2001-10-17 2001-03-19 original author . 4974 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4974 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21631514 _Citation.DOI . _Citation.PubMed_ID 11775739 _Citation.Full_citation . _Citation.Title ; Rapid Protein fold Determination using Secondary Chemical Shifts and Cross- hydrogen bond 15N-13C' Scalar Couplings (3hbJNC') ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 221 _Citation.Page_last 233 _Citation.Year 2001 _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 Alexandre Bonvin . M.J.J. . 4974 1 2 Klaartje Houben . . . 4974 1 3 Marc Guenneugues . . . 4974 1 4 Robert Kaptein . . . 4974 1 5 Rolf Boelens . . . 4974 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CI2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CI2 _Assembly.Entry_ID 4974 _Assembly.ID 1 _Assembly.Name 'Chymotrypsin Inhibitor 2' _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 4974 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 'Chymotrypsin Inhibitor II' 1 $ci2_monomer . . . native . . . . . 4974 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Chymotrypsin Inhibitor 2' system 4974 1 CI2 abbreviation 4974 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ci2_monomer _Entity.Sf_category entity _Entity.Sf_framecode ci2_monomer _Entity.Entry_ID 4974 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Chymotrypsin Inhibitor 2' _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 ; LKTEWPELVGKSVEEAKKVI LQDKPEAQIIVLPVGTIVTM EYRIDRVRLFVDKLDNIAQV VRVG ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 BMRB 1869 . BSPI-2 . . . . . 100.00 83 98.44 98.44 1.44e-34 . . . . 4974 1 2 no BMRB 1870 . BSPI-2 . . . . . 100.00 65 98.44 98.44 1.33e-34 . . . . 4974 1 3 no BMRB 1871 . BSPI-2 . . . . . 100.00 83 98.44 98.44 1.44e-34 . . . . 4974 1 4 no BMRB 1872 . BSPI-2 . . . . . 100.00 65 98.44 98.44 1.33e-34 . . . . 4974 1 5 no PDB 1CIQ . "Complex Of Two Fragments Of Ci2, Residues 1-40 And 41-64" . . . . . 62.50 40 97.50 100.00 4.70e-17 . . . . 4974 1 6 no PDB 1CIR . "Complex Of Two Fragments Of Ci2 [(1-40)(Dot)(41-64)]" . . . . . 60.94 40 97.44 100.00 3.82e-16 . . . . 4974 1 7 no PDB 1CQ4 . "Ci2 Mutant With Tetraglutamine (mgqqqqgm) Replacing Met59" . . . . . 62.50 47 97.50 100.00 3.64e-17 . . . . 4974 1 8 no PDB 3CI2 . "Refinement Of The Three-Dimensional Solution Structure Of Barley Serine Proteinase Inhibitor 2 And Comparison With The Structur" . . . . . 100.00 66 98.44 98.44 1.29e-34 . . . . 4974 1 9 no EMBL CAA28988 . "unnamed protein product [Hordeum vulgare subsp. vulgare]" . . . . . 100.00 84 98.44 98.44 1.09e-34 . . . . 4974 1 10 no GB ABW71682 . "chymotrypsin inhibitor-2 [Hordeum vulgare subsp. vulgare]" . . . . . 100.00 84 98.44 98.44 1.09e-34 . . . . 4974 1 11 no GB ABW71687 . "chymotrypsin inhibitor-2 [Hordeum vulgare subsp. spontaneum]" . . . . . 100.00 84 98.44 98.44 1.09e-34 . . . . 4974 1 12 no GB ABW71691 . "chymotrypsin inhibitor-2 [Hordeum vulgare subsp. spontaneum]" . . . . . 100.00 84 98.44 98.44 1.09e-34 . . . . 4974 1 13 no GB ABW71693 . "chymotrypsin inhibitor-2 [Hordeum vulgare subsp. spontaneum]" . . . . . 100.00 84 98.44 98.44 1.09e-34 . . . . 4974 1 14 no GB ABW71694 . "chymotrypsin inhibitor-2 [Hordeum vulgare subsp. spontaneum]" . . . . . 100.00 84 98.44 98.44 1.09e-34 . . . . 4974 1 15 no SP P01053 . "RecName: Full=Subtilisin-chymotrypsin inhibitor-2A; Short=CI-2A [Hordeum vulgare]" . . . . . 100.00 84 98.44 98.44 1.09e-34 . . . . 4974 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Chymotrypsin Inhibitor 2' common 4974 1 ci2 abbreviation 4974 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 . LEU . 4974 1 2 . LYS . 4974 1 3 . THR . 4974 1 4 . GLU . 4974 1 5 . TRP . 4974 1 6 . PRO . 4974 1 7 . GLU . 4974 1 8 . LEU . 4974 1 9 . VAL . 4974 1 10 . GLY . 4974 1 11 . LYS . 4974 1 12 . SER . 4974 1 13 . VAL . 4974 1 14 . GLU . 4974 1 15 . GLU . 4974 1 16 . ALA . 4974 1 17 . LYS . 4974 1 18 . LYS . 4974 1 19 . VAL . 4974 1 20 . ILE . 4974 1 21 . LEU . 4974 1 22 . GLN . 4974 1 23 . ASP . 4974 1 24 . LYS . 4974 1 25 . PRO . 4974 1 26 . GLU . 4974 1 27 . ALA . 4974 1 28 . GLN . 4974 1 29 . ILE . 4974 1 30 . ILE . 4974 1 31 . VAL . 4974 1 32 . LEU . 4974 1 33 . PRO . 4974 1 34 . VAL . 4974 1 35 . GLY . 4974 1 36 . THR . 4974 1 37 . ILE . 4974 1 38 . VAL . 4974 1 39 . THR . 4974 1 40 . MET . 4974 1 41 . GLU . 4974 1 42 . TYR . 4974 1 43 . ARG . 4974 1 44 . ILE . 4974 1 45 . ASP . 4974 1 46 . ARG . 4974 1 47 . VAL . 4974 1 48 . ARG . 4974 1 49 . LEU . 4974 1 50 . PHE . 4974 1 51 . VAL . 4974 1 52 . ASP . 4974 1 53 . LYS . 4974 1 54 . LEU . 4974 1 55 . ASP . 4974 1 56 . ASN . 4974 1 57 . ILE . 4974 1 58 . ALA . 4974 1 59 . GLN . 4974 1 60 . VAL . 4974 1 61 . VAL . 4974 1 62 . ARG . 4974 1 63 . VAL . 4974 1 64 . GLY . 4974 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 . LEU 1 1 4974 1 . LYS 2 2 4974 1 . THR 3 3 4974 1 . GLU 4 4 4974 1 . TRP 5 5 4974 1 . PRO 6 6 4974 1 . GLU 7 7 4974 1 . LEU 8 8 4974 1 . VAL 9 9 4974 1 . GLY 10 10 4974 1 . LYS 11 11 4974 1 . SER 12 12 4974 1 . VAL 13 13 4974 1 . GLU 14 14 4974 1 . GLU 15 15 4974 1 . ALA 16 16 4974 1 . LYS 17 17 4974 1 . LYS 18 18 4974 1 . VAL 19 19 4974 1 . ILE 20 20 4974 1 . LEU 21 21 4974 1 . GLN 22 22 4974 1 . ASP 23 23 4974 1 . LYS 24 24 4974 1 . PRO 25 25 4974 1 . GLU 26 26 4974 1 . ALA 27 27 4974 1 . GLN 28 28 4974 1 . ILE 29 29 4974 1 . ILE 30 30 4974 1 . VAL 31 31 4974 1 . LEU 32 32 4974 1 . PRO 33 33 4974 1 . VAL 34 34 4974 1 . GLY 35 35 4974 1 . THR 36 36 4974 1 . ILE 37 37 4974 1 . VAL 38 38 4974 1 . THR 39 39 4974 1 . MET 40 40 4974 1 . GLU 41 41 4974 1 . TYR 42 42 4974 1 . ARG 43 43 4974 1 . ILE 44 44 4974 1 . ASP 45 45 4974 1 . ARG 46 46 4974 1 . VAL 47 47 4974 1 . ARG 48 48 4974 1 . LEU 49 49 4974 1 . PHE 50 50 4974 1 . VAL 51 51 4974 1 . ASP 52 52 4974 1 . LYS 53 53 4974 1 . LEU 54 54 4974 1 . ASP 55 55 4974 1 . ASN 56 56 4974 1 . ILE 57 57 4974 1 . ALA 58 58 4974 1 . GLN 59 59 4974 1 . VAL 60 60 4974 1 . VAL 61 61 4974 1 . ARG 62 62 4974 1 . VAL 63 63 4974 1 . GLY 64 64 4974 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 4974 _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 $ci2_monomer . 4513 . . 'Hordeum vulgare' Barley . . Eukaryota Viridiplantae Hordeum vulgare . . . . . . . . . . . . . . . . . . . . . 4974 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 4974 _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 $ci2_monomer . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4974 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4974 _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 'Chymotrypsin Inhibitor 2' '[U-15N; U-13C]' . . 1 $ci2_monomer . . 2 . . mM . . . . 4974 1 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 4974 _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 pH 4.6 0.1 n/a 4974 1 temperature 303 1.5 K 4974 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4974 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4974 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4974 _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 NMR_spectrometer_1 Bruker DMX . 600 . . . 4974 1 2 NMR_spectrometer_2 Bruker DMX . 500 . . . 4974 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 4974 _Experiment_list.ID 1 _Experiment_list.Details . 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 4974 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4974 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4974 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4974 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode set_1 _Assigned_chem_shift_list.Entry_ID 4974 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _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_1 . 4974 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 LEU CA C 13 54.963 0.10 . 1 . . . . . . . . 4974 1 2 . 1 1 1 1 LEU HA H 1 4.185 0.02 . 1 . . . . . . . . 4974 1 3 . 1 1 1 1 LEU CB C 13 33.162 0.10 . 1 . . . . . . . . 4974 1 4 . 1 1 1 1 LEU HB2 H 1 2.191 0.02 . 2 . . . . . . . . 4974 1 5 . 1 1 1 1 LEU CG C 13 30.542 0.10 . 1 . . . . . . . . 4974 1 6 . 1 1 1 1 LEU HG H 1 2.592 0.02 . 1 . . . . . . . . 4974 1 7 . 1 1 1 1 LEU C C 13 171.525 0.10 . 1 . . . . . . . . 4974 1 8 . 1 1 2 2 LYS N N 15 127.601 0.10 . 1 . . . . . . . . 4974 1 9 . 1 1 2 2 LYS H H 1 8.796 0.02 . 1 . . . . . . . . 4974 1 10 . 1 1 2 2 LYS CA C 13 56.536 0.10 . 1 . . . . . . . . 4974 1 11 . 1 1 2 2 LYS HA H 1 4.271 0.02 . 1 . . . . . . . . 4974 1 12 . 1 1 2 2 LYS CB C 13 33.909 0.10 . 1 . . . . . . . . 4974 1 13 . 1 1 2 2 LYS HB3 H 1 1.470 0.02 . 2 . . . . . . . . 4974 1 14 . 1 1 2 2 LYS HB2 H 1 1.559 0.02 . 2 . . . . . . . . 4974 1 15 . 1 1 2 2 LYS CG C 13 25.110 0.10 . 1 . . . . . . . . 4974 1 16 . 1 1 2 2 LYS HG3 H 1 0.694 0.02 . 2 . . . . . . . . 4974 1 17 . 1 1 2 2 LYS HG2 H 1 1.004 0.02 . 2 . . . . . . . . 4974 1 18 . 1 1 2 2 LYS CD C 13 29.837 0.10 . 1 . . . . . . . . 4974 1 19 . 1 1 2 2 LYS HD3 H 1 1.391 0.02 . 2 . . . . . . . . 4974 1 20 . 1 1 2 2 LYS HD2 H 1 1.490 0.02 . 2 . . . . . . . . 4974 1 21 . 1 1 2 2 LYS CE C 13 41.922 0.10 . 1 . . . . . . . . 4974 1 22 . 1 1 2 2 LYS HE3 H 1 2.382 0.02 . 2 . . . . . . . . 4974 1 23 . 1 1 2 2 LYS HE2 H 1 2.521 0.02 . 2 . . . . . . . . 4974 1 24 . 1 1 2 2 LYS HZ1 H 1 7.752 0.02 . 1 . . . . . . . . 4974 1 25 . 1 1 2 2 LYS HZ2 H 1 7.752 0.02 . 1 . . . . . . . . 4974 1 26 . 1 1 2 2 LYS HZ3 H 1 7.752 0.02 . 1 . . . . . . . . 4974 1 27 . 1 1 2 2 LYS C C 13 175.289 0.10 . 1 . . . . . . . . 4974 1 28 . 1 1 3 3 THR N N 15 112.746 0.10 . 1 . . . . . . . . 4974 1 29 . 1 1 3 3 THR H H 1 8.466 0.02 . 1 . . . . . . . . 4974 1 30 . 1 1 3 3 THR CA C 13 60.940 0.10 . 1 . . . . . . . . 4974 1 31 . 1 1 3 3 THR HA H 1 4.325 0.02 . 1 . . . . . . . . 4974 1 32 . 1 1 3 3 THR CB C 13 70.469 0.10 . 1 . . . . . . . . 4974 1 33 . 1 1 3 3 THR HB H 1 4.564 0.02 . 1 . . . . . . . . 4974 1 34 . 1 1 3 3 THR CG2 C 13 21.788 0.10 . 1 . . . . . . . . 4974 1 35 . 1 1 3 3 THR HG21 H 1 1.122 0.02 . 1 . . . . . . . . 4974 1 36 . 1 1 3 3 THR HG22 H 1 1.122 0.02 . 1 . . . . . . . . 4974 1 37 . 1 1 3 3 THR HG23 H 1 1.122 0.02 . 1 . . . . . . . . 4974 1 38 . 1 1 3 3 THR C C 13 173.010 0.10 . 1 . . . . . . . . 4974 1 39 . 1 1 4 4 GLU N N 15 117.087 0.10 . 1 . . . . . . . . 4974 1 40 . 1 1 4 4 GLU H H 1 6.719 0.02 . 1 . . . . . . . . 4974 1 41 . 1 1 4 4 GLU CA C 13 55.083 0.10 . 1 . . . . . . . . 4974 1 42 . 1 1 4 4 GLU HA H 1 5.352 0.02 . 1 . . . . . . . . 4974 1 43 . 1 1 4 4 GLU CB C 13 33.009 0.10 . 1 . . . . . . . . 4974 1 44 . 1 1 4 4 GLU HB3 H 1 1.812 0.02 . 2 . . . . . . . . 4974 1 45 . 1 1 4 4 GLU HB2 H 1 2.132 0.02 . 2 . . . . . . . . 4974 1 46 . 1 1 4 4 GLU CG C 13 34.539 0.10 . 1 . . . . . . . . 4974 1 47 . 1 1 4 4 GLU HG3 H 1 2.248 0.02 . 1 . . . . . . . . 4974 1 48 . 1 1 4 4 GLU HG2 H 1 2.248 0.02 . 1 . . . . . . . . 4974 1 49 . 1 1 4 4 GLU C C 13 174.794 0.10 . 1 . . . . . . . . 4974 1 50 . 1 1 5 5 TRP N N 15 119.125 0.10 . 1 . . . . . . . . 4974 1 51 . 1 1 5 5 TRP H H 1 8.283 0.02 . 1 . . . . . . . . 4974 1 52 . 1 1 5 5 TRP CA C 13 56.483 0.10 . 1 . . . . . . . . 4974 1 53 . 1 1 5 5 TRP HA H 1 5.170 0.02 . 1 . . . . . . . . 4974 1 54 . 1 1 5 5 TRP CB C 13 32.098 0.10 . 1 . . . . . . . . 4974 1 55 . 1 1 5 5 TRP HB3 H 1 2.917 0.02 . 2 . . . . . . . . 4974 1 56 . 1 1 5 5 TRP HB2 H 1 3.084 0.02 . 2 . . . . . . . . 4974 1 57 . 1 1 5 5 TRP HD1 H 1 7.126 0.02 . 1 . . . . . . . . 4974 1 58 . 1 1 5 5 TRP NE1 N 15 131.982 0.10 . 1 . . . . . . . . 4974 1 59 . 1 1 5 5 TRP HE1 H 1 11.503 0.02 . 2 . . . . . . . . 4974 1 60 . 1 1 5 5 TRP HZ2 H 1 7.176 0.02 . 2 . . . . . . . . 4974 1 61 . 1 1 5 5 TRP HH2 H 1 7.599 0.02 . 1 . . . . . . . . 4974 1 62 . 1 1 5 5 TRP HZ3 H 1 7.874 0.02 . 2 . . . . . . . . 4974 1 63 . 1 1 5 5 TRP HE3 H 1 7.317 0.02 . 2 . . . . . . . . 4974 1 64 . 1 1 5 5 TRP C C 13 174.345 0.10 . 1 . . . . . . . . 4974 1 65 . 1 1 6 6 PRO HA H 1 4.350 0.02 . 1 . . . . . . . . 4974 1 66 . 1 1 6 6 PRO HB2 H 1 2.351 0.02 . 2 . . . . . . . . 4974 1 67 . 1 1 6 6 PRO HG2 H 1 2.120 0.02 . 2 . . . . . . . . 4974 1 68 . 1 1 6 6 PRO HD3 H 1 3.279 0.02 . 2 . . . . . . . . 4974 1 69 . 1 1 6 6 PRO HD2 H 1 3.891 0.02 . 2 . . . . . . . . 4974 1 70 . 1 1 7 7 GLU N N 15 120.525 0.10 . 1 . . . . . . . . 4974 1 71 . 1 1 7 7 GLU H H 1 10.733 0.02 . 1 . . . . . . . . 4974 1 72 . 1 1 7 7 GLU CA C 13 57.790 0.10 . 1 . . . . . . . . 4974 1 73 . 1 1 7 7 GLU HA H 1 4.405 0.02 . 1 . . . . . . . . 4974 1 74 . 1 1 7 7 GLU CB C 13 27.964 0.10 . 1 . . . . . . . . 4974 1 75 . 1 1 7 7 GLU HB3 H 1 2.161 0.02 . 1 . . . . . . . . 4974 1 76 . 1 1 7 7 GLU HB2 H 1 2.161 0.02 . 1 . . . . . . . . 4974 1 77 . 1 1 7 7 GLU CG C 13 35.184 0.10 . 1 . . . . . . . . 4974 1 78 . 1 1 7 7 GLU HG3 H 1 2.560 0.02 . 1 . . . . . . . . 4974 1 79 . 1 1 7 7 GLU HG2 H 1 2.560 0.02 . 1 . . . . . . . . 4974 1 80 . 1 1 7 7 GLU C C 13 176.842 0.10 . 1 . . . . . . . . 4974 1 81 . 1 1 8 8 LEU N N 15 119.217 0.10 . 1 . . . . . . . . 4974 1 82 . 1 1 8 8 LEU H H 1 7.890 0.02 . 1 . . . . . . . . 4974 1 83 . 1 1 8 8 LEU CA C 13 54.351 0.10 . 1 . . . . . . . . 4974 1 84 . 1 1 8 8 LEU HA H 1 4.422 0.02 . 1 . . . . . . . . 4974 1 85 . 1 1 8 8 LEU CB C 13 42.508 0.10 . 1 . . . . . . . . 4974 1 86 . 1 1 8 8 LEU HB3 H 1 1.582 0.02 . 2 . . . . . . . . 4974 1 87 . 1 1 8 8 LEU HB2 H 1 1.935 0.02 . 2 . . . . . . . . 4974 1 88 . 1 1 8 8 LEU CG C 13 27.375 0.10 . 1 . . . . . . . . 4974 1 89 . 1 1 8 8 LEU HG H 1 1.555 0.02 . 1 . . . . . . . . 4974 1 90 . 1 1 8 8 LEU CD1 C 13 25.851 0.10 . 2 . . . . . . . . 4974 1 91 . 1 1 8 8 LEU HD11 H 1 0.829 0.02 . 4 . . . . . . . . 4974 1 92 . 1 1 8 8 LEU HD12 H 1 0.829 0.02 . 4 . . . . . . . . 4974 1 93 . 1 1 8 8 LEU HD13 H 1 0.829 0.02 . 4 . . . . . . . . 4974 1 94 . 1 1 8 8 LEU CD2 C 13 22.414 0.10 . 2 . . . . . . . . 4974 1 95 . 1 1 8 8 LEU HD21 H 1 0.829 0.02 . 4 . . . . . . . . 4974 1 96 . 1 1 8 8 LEU HD22 H 1 0.829 0.02 . 4 . . . . . . . . 4974 1 97 . 1 1 8 8 LEU HD23 H 1 0.829 0.02 . 4 . . . . . . . . 4974 1 98 . 1 1 8 8 LEU C C 13 176.977 0.10 . 1 . . . . . . . . 4974 1 99 . 1 1 9 9 VAL N N 15 119.840 0.10 . 1 . . . . . . . . 4974 1 100 . 1 1 9 9 VAL H H 1 7.162 0.02 . 1 . . . . . . . . 4974 1 101 . 1 1 9 9 VAL CA C 13 66.329 0.10 . 1 . . . . . . . . 4974 1 102 . 1 1 9 9 VAL HA H 1 3.306 0.02 . 1 . . . . . . . . 4974 1 103 . 1 1 9 9 VAL CB C 13 30.827 0.10 . 1 . . . . . . . . 4974 1 104 . 1 1 9 9 VAL HB H 1 2.017 0.02 . 1 . . . . . . . . 4974 1 105 . 1 1 9 9 VAL CG2 C 13 21.109 0.10 . 2 . . . . . . . . 4974 1 106 . 1 1 9 9 VAL HG21 H 1 0.893 0.02 . 4 . . . . . . . . 4974 1 107 . 1 1 9 9 VAL HG22 H 1 0.893 0.02 . 4 . . . . . . . . 4974 1 108 . 1 1 9 9 VAL HG23 H 1 0.893 0.02 . 4 . . . . . . . . 4974 1 109 . 1 1 9 9 VAL CG1 C 13 23.796 0.10 . 2 . . . . . . . . 4974 1 110 . 1 1 9 9 VAL HG11 H 1 1.007 0.02 . 4 . . . . . . . . 4974 1 111 . 1 1 9 9 VAL HG12 H 1 1.007 0.02 . 4 . . . . . . . . 4974 1 112 . 1 1 9 9 VAL HG13 H 1 1.007 0.02 . 4 . . . . . . . . 4974 1 113 . 1 1 9 9 VAL C C 13 177.124 0.10 . 1 . . . . . . . . 4974 1 114 . 1 1 10 10 GLY N N 15 116.800 0.10 . 1 . . . . . . . . 4974 1 115 . 1 1 10 10 GLY H H 1 9.121 0.02 . 1 . . . . . . . . 4974 1 116 . 1 1 10 10 GLY CA C 13 45.011 0.10 . 1 . . . . . . . . 4974 1 117 . 1 1 10 10 GLY HA3 H 1 3.683 0.02 . 2 . . . . . . . . 4974 1 118 . 1 1 10 10 GLY HA2 H 1 4.398 0.02 . 2 . . . . . . . . 4974 1 119 . 1 1 10 10 GLY C C 13 173.817 0.10 . 1 . . . . . . . . 4974 1 120 . 1 1 11 11 LYS N N 15 119.375 0.10 . 1 . . . . . . . . 4974 1 121 . 1 1 11 11 LYS H H 1 7.808 0.02 . 1 . . . . . . . . 4974 1 122 . 1 1 11 11 LYS CA C 13 54.103 0.10 . 1 . . . . . . . . 4974 1 123 . 1 1 11 11 LYS HA H 1 4.581 0.02 . 1 . . . . . . . . 4974 1 124 . 1 1 11 11 LYS CB C 13 32.690 0.10 . 1 . . . . . . . . 4974 1 125 . 1 1 11 11 LYS HB3 H 1 1.924 0.02 . 2 . . . . . . . . 4974 1 126 . 1 1 11 11 LYS HB2 H 1 2.082 0.02 . 2 . . . . . . . . 4974 1 127 . 1 1 11 11 LYS CG C 13 25.798 0.10 . 1 . . . . . . . . 4974 1 128 . 1 1 11 11 LYS HG3 H 1 1.357 0.02 . 2 . . . . . . . . 4974 1 129 . 1 1 11 11 LYS HG2 H 1 1.460 0.02 . 2 . . . . . . . . 4974 1 130 . 1 1 11 11 LYS CD C 13 28.468 0.10 . 1 . . . . . . . . 4974 1 131 . 1 1 11 11 LYS HD3 H 1 1.642 0.02 . 1 . . . . . . . . 4974 1 132 . 1 1 11 11 LYS HD2 H 1 1.642 0.02 . 1 . . . . . . . . 4974 1 133 . 1 1 11 11 LYS CE C 13 42.635 0.10 . 1 . . . . . . . . 4974 1 134 . 1 1 11 11 LYS HE3 H 1 3.041 0.02 . 1 . . . . . . . . 4974 1 135 . 1 1 11 11 LYS HE2 H 1 3.041 0.02 . 1 . . . . . . . . 4974 1 136 . 1 1 11 11 LYS C C 13 175.225 0.10 . 1 . . . . . . . . 4974 1 137 . 1 1 12 12 SER N N 15 115.953 0.10 . 1 . . . . . . . . 4974 1 138 . 1 1 12 12 SER H H 1 8.563 0.02 . 1 . . . . . . . . 4974 1 139 . 1 1 12 12 SER CA C 13 58.071 0.10 . 1 . . . . . . . . 4974 1 140 . 1 1 12 12 SER HA H 1 4.977 0.02 . 1 . . . . . . . . 4974 1 141 . 1 1 12 12 SER CB C 13 65.290 0.10 . 1 . . . . . . . . 4974 1 142 . 1 1 12 12 SER HB3 H 1 4.100 0.02 . 2 . . . . . . . . 4974 1 143 . 1 1 12 12 SER HB2 H 1 4.456 0.02 . 2 . . . . . . . . 4974 1 144 . 1 1 12 12 SER C C 13 176.047 0.10 . 1 . . . . . . . . 4974 1 145 . 1 1 13 13 VAL N N 15 121.788 0.10 . 1 . . . . . . . . 4974 1 146 . 1 1 13 13 VAL H H 1 8.360 0.02 . 1 . . . . . . . . 4974 1 147 . 1 1 13 13 VAL CA C 13 66.366 0.10 . 1 . . . . . . . . 4974 1 148 . 1 1 13 13 VAL HA H 1 3.609 0.02 . 1 . . . . . . . . 4974 1 149 . 1 1 13 13 VAL CB C 13 31.737 0.10 . 1 . . . . . . . . 4974 1 150 . 1 1 13 13 VAL HB H 1 2.029 0.02 . 1 . . . . . . . . 4974 1 151 . 1 1 13 13 VAL CG2 C 13 21.122 0.10 . 2 . . . . . . . . 4974 1 152 . 1 1 13 13 VAL HG21 H 1 0.943 0.02 . 4 . . . . . . . . 4974 1 153 . 1 1 13 13 VAL HG22 H 1 0.943 0.02 . 4 . . . . . . . . 4974 1 154 . 1 1 13 13 VAL HG23 H 1 0.943 0.02 . 4 . . . . . . . . 4974 1 155 . 1 1 13 13 VAL CG1 C 13 24.335 0.10 . 2 . . . . . . . . 4974 1 156 . 1 1 13 13 VAL HG11 H 1 0.943 0.02 . 4 . . . . . . . . 4974 1 157 . 1 1 13 13 VAL HG12 H 1 0.943 0.02 . 4 . . . . . . . . 4974 1 158 . 1 1 13 13 VAL HG13 H 1 0.943 0.02 . 4 . . . . . . . . 4974 1 159 . 1 1 13 13 VAL C C 13 176.747 0.10 . 1 . . . . . . . . 4974 1 160 . 1 1 14 14 GLU N N 15 119.108 0.10 . 1 . . . . . . . . 4974 1 161 . 1 1 14 14 GLU H H 1 8.312 0.02 . 1 . . . . . . . . 4974 1 162 . 1 1 14 14 GLU CA C 13 59.715 0.10 . 1 . . . . . . . . 4974 1 163 . 1 1 14 14 GLU HA H 1 3.948 0.02 . 1 . . . . . . . . 4974 1 164 . 1 1 14 14 GLU CB C 13 28.772 0.10 . 1 . . . . . . . . 4974 1 165 . 1 1 14 14 GLU HB3 H 1 2.032 0.02 . 1 . . . . . . . . 4974 1 166 . 1 1 14 14 GLU HB2 H 1 2.032 0.02 . 1 . . . . . . . . 4974 1 167 . 1 1 14 14 GLU CG C 13 35.849 0.10 . 1 . . . . . . . . 4974 1 168 . 1 1 14 14 GLU HG3 H 1 2.376 0.02 . 1 . . . . . . . . 4974 1 169 . 1 1 14 14 GLU HG2 H 1 2.376 0.02 . 1 . . . . . . . . 4974 1 170 . 1 1 14 14 GLU C C 13 179.388 0.10 . 1 . . . . . . . . 4974 1 171 . 1 1 15 15 GLU N N 15 120.860 0.10 . 1 . . . . . . . . 4974 1 172 . 1 1 15 15 GLU H H 1 7.670 0.02 . 1 . . . . . . . . 4974 1 173 . 1 1 15 15 GLU CA C 13 58.795 0.10 . 1 . . . . . . . . 4974 1 174 . 1 1 15 15 GLU HA H 1 4.019 0.02 . 1 . . . . . . . . 4974 1 175 . 1 1 15 15 GLU CB C 13 29.506 0.10 . 1 . . . . . . . . 4974 1 176 . 1 1 15 15 GLU HB3 H 1 2.022 0.02 . 2 . . . . . . . . 4974 1 177 . 1 1 15 15 GLU HB2 H 1 2.196 0.02 . 2 . . . . . . . . 4974 1 178 . 1 1 15 15 GLU CG C 13 35.680 0.10 . 1 . . . . . . . . 4974 1 179 . 1 1 15 15 GLU HG3 H 1 2.247 0.02 . 2 . . . . . . . . 4974 1 180 . 1 1 15 15 GLU HG2 H 1 2.330 0.02 . 2 . . . . . . . . 4974 1 181 . 1 1 15 15 GLU C C 13 178.269 0.10 . 1 . . . . . . . . 4974 1 182 . 1 1 16 16 ALA N N 15 120.692 0.10 . 1 . . . . . . . . 4974 1 183 . 1 1 16 16 ALA H H 1 8.427 0.02 . 1 . . . . . . . . 4974 1 184 . 1 1 16 16 ALA CA C 13 54.616 0.10 . 1 . . . . . . . . 4974 1 185 . 1 1 16 16 ALA HA H 1 4.049 0.02 . 1 . . . . . . . . 4974 1 186 . 1 1 16 16 ALA CB C 13 19.388 0.10 . 1 . . . . . . . . 4974 1 187 . 1 1 16 16 ALA HB1 H 1 1.385 0.02 . 1 . . . . . . . . 4974 1 188 . 1 1 16 16 ALA HB2 H 1 1.385 0.02 . 1 . . . . . . . . 4974 1 189 . 1 1 16 16 ALA HB3 H 1 1.385 0.02 . 1 . . . . . . . . 4974 1 190 . 1 1 16 16 ALA C C 13 178.732 0.10 . 1 . . . . . . . . 4974 1 191 . 1 1 17 17 LYS N N 15 116.508 0.10 . 1 . . . . . . . . 4974 1 192 . 1 1 17 17 LYS H H 1 8.516 0.02 . 1 . . . . . . . . 4974 1 193 . 1 1 17 17 LYS CA C 13 60.721 0.10 . 1 . . . . . . . . 4974 1 194 . 1 1 17 17 LYS HA H 1 3.464 0.02 . 1 . . . . . . . . 4974 1 195 . 1 1 17 17 LYS CB C 13 32.713 0.10 . 1 . . . . . . . . 4974 1 196 . 1 1 17 17 LYS HB3 H 1 1.621 0.02 . 2 . . . . . . . . 4974 1 197 . 1 1 17 17 LYS HB2 H 1 1.723 0.02 . 2 . . . . . . . . 4974 1 198 . 1 1 17 17 LYS CG C 13 26.506 0.10 . 1 . . . . . . . . 4974 1 199 . 1 1 17 17 LYS HG3 H 1 1.128 0.02 . 1 . . . . . . . . 4974 1 200 . 1 1 17 17 LYS HG2 H 1 1.128 0.02 . 1 . . . . . . . . 4974 1 201 . 1 1 17 17 LYS CD C 13 29.868 0.10 . 1 . . . . . . . . 4974 1 202 . 1 1 17 17 LYS HD3 H 1 1.568 0.02 . 1 . . . . . . . . 4974 1 203 . 1 1 17 17 LYS HD2 H 1 1.568 0.02 . 1 . . . . . . . . 4974 1 204 . 1 1 17 17 LYS CE C 13 41.292 0.10 . 1 . . . . . . . . 4974 1 205 . 1 1 17 17 LYS HE3 H 1 2.655 0.02 . 2 . . . . . . . . 4974 1 206 . 1 1 17 17 LYS HE2 H 1 2.732 0.02 . 2 . . . . . . . . 4974 1 207 . 1 1 17 17 LYS C C 13 176.889 0.10 . 1 . . . . . . . . 4974 1 208 . 1 1 18 18 LYS N N 15 116.031 0.10 . 1 . . . . . . . . 4974 1 209 . 1 1 18 18 LYS H H 1 6.969 0.02 . 1 . . . . . . . . 4974 1 210 . 1 1 18 18 LYS CA C 13 59.372 0.10 . 1 . . . . . . . . 4974 1 211 . 1 1 18 18 LYS HA H 1 3.852 0.02 . 1 . . . . . . . . 4974 1 212 . 1 1 18 18 LYS CB C 13 32.435 0.10 . 1 . . . . . . . . 4974 1 213 . 1 1 18 18 LYS HB3 H 1 1.895 0.02 . 1 . . . . . . . . 4974 1 214 . 1 1 18 18 LYS HB2 H 1 1.895 0.02 . 1 . . . . . . . . 4974 1 215 . 1 1 18 18 LYS CG C 13 25.130 0.10 . 1 . . . . . . . . 4974 1 216 . 1 1 18 18 LYS HG3 H 1 1.349 0.02 . 2 . . . . . . . . 4974 1 217 . 1 1 18 18 LYS HG2 H 1 1.582 0.02 . 2 . . . . . . . . 4974 1 218 . 1 1 18 18 LYS CD C 13 29.556 0.10 . 1 . . . . . . . . 4974 1 219 . 1 1 18 18 LYS HD3 H 1 1.681 0.02 . 1 . . . . . . . . 4974 1 220 . 1 1 18 18 LYS HD2 H 1 1.681 0.02 . 1 . . . . . . . . 4974 1 221 . 1 1 18 18 LYS CE C 13 41.923 0.10 . 1 . . . . . . . . 4974 1 222 . 1 1 18 18 LYS HE3 H 1 2.956 0.02 . 1 . . . . . . . . 4974 1 223 . 1 1 18 18 LYS HE2 H 1 2.956 0.02 . 1 . . . . . . . . 4974 1 224 . 1 1 18 18 LYS C C 13 179.222 0.10 . 1 . . . . . . . . 4974 1 225 . 1 1 19 19 VAL N N 15 119.867 0.10 . 1 . . . . . . . . 4974 1 226 . 1 1 19 19 VAL H H 1 7.434 0.02 . 1 . . . . . . . . 4974 1 227 . 1 1 19 19 VAL CA C 13 66.166 0.10 . 1 . . . . . . . . 4974 1 228 . 1 1 19 19 VAL HA H 1 3.595 0.02 . 1 . . . . . . . . 4974 1 229 . 1 1 19 19 VAL CB C 13 32.368 0.10 . 1 . . . . . . . . 4974 1 230 . 1 1 19 19 VAL HB H 1 1.977 0.02 . 1 . . . . . . . . 4974 1 231 . 1 1 19 19 VAL CG2 C 13 22.455 0.10 . 1 . . . . . . . . 4974 1 232 . 1 1 19 19 VAL HG21 H 1 1.045 0.02 . 4 . . . . . . . . 4974 1 233 . 1 1 19 19 VAL HG22 H 1 1.045 0.02 . 4 . . . . . . . . 4974 1 234 . 1 1 19 19 VAL HG23 H 1 1.045 0.02 . 4 . . . . . . . . 4974 1 235 . 1 1 19 19 VAL CG1 C 13 22.455 0.10 . 1 . . . . . . . . 4974 1 236 . 1 1 19 19 VAL HG11 H 1 1.078 0.02 . 4 . . . . . . . . 4974 1 237 . 1 1 19 19 VAL HG12 H 1 1.078 0.02 . 4 . . . . . . . . 4974 1 238 . 1 1 19 19 VAL HG13 H 1 1.078 0.02 . 4 . . . . . . . . 4974 1 239 . 1 1 19 19 VAL C C 13 178.040 0.10 . 1 . . . . . . . . 4974 1 240 . 1 1 20 20 ILE N N 15 120.109 0.10 . 1 . . . . . . . . 4974 1 241 . 1 1 20 20 ILE H H 1 8.126 0.02 . 1 . . . . . . . . 4974 1 242 . 1 1 20 20 ILE CA C 13 65.353 0.10 . 1 . . . . . . . . 4974 1 243 . 1 1 20 20 ILE HA H 1 2.958 0.02 . 1 . . . . . . . . 4974 1 244 . 1 1 20 20 ILE CB C 13 37.045 0.10 . 1 . . . . . . . . 4974 1 245 . 1 1 20 20 ILE HB H 1 1.204 0.02 . 1 . . . . . . . . 4974 1 246 . 1 1 20 20 ILE CG1 C 13 27.830 0.10 . 2 . . . . . . . . 4974 1 247 . 1 1 20 20 ILE HG13 H 1 -1.078 0.02 . 9 . . . . . . . . 4974 1 248 . 1 1 20 20 ILE HG12 H 1 0.682 0.02 . 9 . . . . . . . . 4974 1 249 . 1 1 20 20 ILE CD1 C 13 14.373 0.10 . 1 . . . . . . . . 4974 1 250 . 1 1 20 20 ILE HD11 H 1 -0.086 0.02 . 1 . . . . . . . . 4974 1 251 . 1 1 20 20 ILE HD12 H 1 -0.086 0.02 . 1 . . . . . . . . 4974 1 252 . 1 1 20 20 ILE HD13 H 1 -0.086 0.02 . 1 . . . . . . . . 4974 1 253 . 1 1 20 20 ILE CG2 C 13 16.918 0.10 . 2 . . . . . . . . 4974 1 254 . 1 1 20 20 ILE HG21 H 1 0.099 0.02 . 4 . . . . . . . . 4974 1 255 . 1 1 20 20 ILE HG22 H 1 0.099 0.02 . 4 . . . . . . . . 4974 1 256 . 1 1 20 20 ILE HG23 H 1 0.099 0.02 . 4 . . . . . . . . 4974 1 257 . 1 1 20 20 ILE C C 13 177.403 0.10 . 1 . . . . . . . . 4974 1 258 . 1 1 21 21 LEU N N 15 116.524 0.10 . 1 . . . . . . . . 4974 1 259 . 1 1 21 21 LEU H H 1 7.924 0.02 . 1 . . . . . . . . 4974 1 260 . 1 1 21 21 LEU CA C 13 56.717 0.10 . 1 . . . . . . . . 4974 1 261 . 1 1 21 21 LEU HA H 1 4.091 0.02 . 1 . . . . . . . . 4974 1 262 . 1 1 21 21 LEU CB C 13 41.208 0.10 . 1 . . . . . . . . 4974 1 263 . 1 1 21 21 LEU HB3 H 1 1.377 0.02 . 2 . . . . . . . . 4974 1 264 . 1 1 21 21 LEU HB2 H 1 1.758 0.02 . 2 . . . . . . . . 4974 1 265 . 1 1 21 21 LEU CG C 13 27.627 0.10 . 1 . . . . . . . . 4974 1 266 . 1 1 21 21 LEU HG H 1 1.651 0.02 . 1 . . . . . . . . 4974 1 267 . 1 1 21 21 LEU CD1 C 13 25.324 0.10 . 2 . . . . . . . . 4974 1 268 . 1 1 21 21 LEU HD11 H 1 0.920 0.02 . 4 . . . . . . . . 4974 1 269 . 1 1 21 21 LEU HD12 H 1 0.920 0.02 . 4 . . . . . . . . 4974 1 270 . 1 1 21 21 LEU HD13 H 1 0.920 0.02 . 4 . . . . . . . . 4974 1 271 . 1 1 21 21 LEU CD2 C 13 23.417 0.10 . 2 . . . . . . . . 4974 1 272 . 1 1 21 21 LEU HD21 H 1 0.819 0.02 . 4 . . . . . . . . 4974 1 273 . 1 1 21 21 LEU HD22 H 1 0.819 0.02 . 4 . . . . . . . . 4974 1 274 . 1 1 21 21 LEU HD23 H 1 0.819 0.02 . 4 . . . . . . . . 4974 1 275 . 1 1 21 21 LEU C C 13 179.475 0.10 . 1 . . . . . . . . 4974 1 276 . 1 1 22 22 GLN N N 15 118.388 0.10 . 1 . . . . . . . . 4974 1 277 . 1 1 22 22 GLN H H 1 7.307 0.02 . 1 . . . . . . . . 4974 1 278 . 1 1 22 22 GLN CA C 13 58.262 0.10 . 1 . . . . . . . . 4974 1 279 . 1 1 22 22 GLN HA H 1 4.112 0.02 . 1 . . . . . . . . 4974 1 280 . 1 1 22 22 GLN CB C 13 28.515 0.10 . 1 . . . . . . . . 4974 1 281 . 1 1 22 22 GLN HB3 H 1 2.231 0.02 . 2 . . . . . . . . 4974 1 282 . 1 1 22 22 GLN HB2 H 1 2.300 0.02 . 2 . . . . . . . . 4974 1 283 . 1 1 22 22 GLN CG C 13 34.149 0.10 . 1 . . . . . . . . 4974 1 284 . 1 1 22 22 GLN HG3 H 1 2.453 0.02 . 2 . . . . . . . . 4974 1 285 . 1 1 22 22 GLN HG2 H 1 2.536 0.02 . 2 . . . . . . . . 4974 1 286 . 1 1 22 22 GLN CD C 13 180.662 0.10 . 1 . . . . . . . . 4974 1 287 . 1 1 22 22 GLN NE2 N 15 112.312 0.10 . 1 . . . . . . . . 4974 1 288 . 1 1 22 22 GLN HE21 H 1 7.558 0.02 . 2 . . . . . . . . 4974 1 289 . 1 1 22 22 GLN HE22 H 1 6.839 0.02 . 2 . . . . . . . . 4974 1 290 . 1 1 22 22 GLN C C 13 177.657 0.10 . 1 . . . . . . . . 4974 1 291 . 1 1 23 23 ASP N N 15 118.878 0.10 . 1 . . . . . . . . 4974 1 292 . 1 1 23 23 ASP H H 1 7.611 0.02 . 1 . . . . . . . . 4974 1 293 . 1 1 23 23 ASP CA C 13 56.324 0.10 . 1 . . . . . . . . 4974 1 294 . 1 1 23 23 ASP HA H 1 4.696 0.02 . 1 . . . . . . . . 4974 1 295 . 1 1 23 23 ASP CB C 13 42.918 0.10 . 1 . . . . . . . . 4974 1 296 . 1 1 23 23 ASP HB3 H 1 2.996 0.02 . 2 . . . . . . . . 4974 1 297 . 1 1 23 23 ASP HB2 H 1 3.071 0.02 . 2 . . . . . . . . 4974 1 298 . 1 1 23 23 ASP C C 13 176.728 0.10 . 1 . . . . . . . . 4974 1 299 . 1 1 24 24 LYS N N 15 124.627 0.10 . 1 . . . . . . . . 4974 1 300 . 1 1 24 24 LYS H H 1 9.142 0.02 . 1 . . . . . . . . 4974 1 301 . 1 1 24 24 LYS CA C 13 53.872 0.10 . 1 . . . . . . . . 4974 1 302 . 1 1 24 24 LYS HA H 1 4.737 0.02 . 1 . . . . . . . . 4974 1 303 . 1 1 24 24 LYS CB C 13 33.949 0.10 . 1 . . . . . . . . 4974 1 304 . 1 1 24 24 LYS HB3 H 1 1.611 0.02 . 2 . . . . . . . . 4974 1 305 . 1 1 24 24 LYS HB2 H 1 2.094 0.02 . 2 . . . . . . . . 4974 1 306 . 1 1 24 24 LYS CG C 13 26.638 0.10 . 1 . . . . . . . . 4974 1 307 . 1 1 24 24 LYS HG3 H 1 1.029 0.02 . 2 . . . . . . . . 4974 1 308 . 1 1 24 24 LYS HG2 H 1 1.692 0.02 . 2 . . . . . . . . 4974 1 309 . 1 1 24 24 LYS CD C 13 30.361 0.10 . 1 . . . . . . . . 4974 1 310 . 1 1 24 24 LYS HD3 H 1 1.369 0.02 . 2 . . . . . . . . 4974 1 311 . 1 1 24 24 LYS HD2 H 1 2.007 0.02 . 2 . . . . . . . . 4974 1 312 . 1 1 24 24 LYS CE C 13 43.055 0.10 . 1 . . . . . . . . 4974 1 313 . 1 1 24 24 LYS HE3 H 1 3.164 0.02 . 2 . . . . . . . . 4974 1 314 . 1 1 24 24 LYS HE2 H 1 2.656 0.02 . 2 . . . . . . . . 4974 1 315 . 1 1 24 24 LYS C C 13 171.667 0.10 . 1 . . . . . . . . 4974 1 316 . 1 1 25 25 PRO HA H 1 4.703 0.02 . 1 . . . . . . . . 4974 1 317 . 1 1 25 25 PRO HB2 H 1 2.471 0.02 . 2 . . . . . . . . 4974 1 318 . 1 1 25 25 PRO HG3 H 1 1.957 0.02 . 2 . . . . . . . . 4974 1 319 . 1 1 25 25 PRO HG2 H 1 2.084 0.02 . 2 . . . . . . . . 4974 1 320 . 1 1 25 25 PRO HD3 H 1 3.442 0.02 . 2 . . . . . . . . 4974 1 321 . 1 1 25 25 PRO HD2 H 1 3.753 0.02 . 2 . . . . . . . . 4974 1 322 . 1 1 26 26 GLU N N 15 118.398 0.10 . 1 . . . . . . . . 4974 1 323 . 1 1 26 26 GLU H H 1 9.477 0.02 . 1 . . . . . . . . 4974 1 324 . 1 1 26 26 GLU CA C 13 55.558 0.10 . 1 . . . . . . . . 4974 1 325 . 1 1 26 26 GLU HA H 1 4.453 0.02 . 1 . . . . . . . . 4974 1 326 . 1 1 26 26 GLU CB C 13 28.006 0.10 . 1 . . . . . . . . 4974 1 327 . 1 1 26 26 GLU HB3 H 1 2.088 0.02 . 1 . . . . . . . . 4974 1 328 . 1 1 26 26 GLU HB2 H 1 2.088 0.02 . 1 . . . . . . . . 4974 1 329 . 1 1 26 26 GLU CG C 13 35.864 0.10 . 1 . . . . . . . . 4974 1 330 . 1 1 26 26 GLU HG3 H 1 2.455 0.02 . 1 . . . . . . . . 4974 1 331 . 1 1 26 26 GLU HG2 H 1 2.455 0.02 . 1 . . . . . . . . 4974 1 332 . 1 1 26 26 GLU C C 13 175.902 0.10 . 1 . . . . . . . . 4974 1 333 . 1 1 27 27 ALA N N 15 123.765 0.10 . 1 . . . . . . . . 4974 1 334 . 1 1 27 27 ALA H H 1 8.017 0.02 . 1 . . . . . . . . 4974 1 335 . 1 1 27 27 ALA CA C 13 52.919 0.10 . 1 . . . . . . . . 4974 1 336 . 1 1 27 27 ALA HA H 1 4.183 0.02 . 1 . . . . . . . . 4974 1 337 . 1 1 27 27 ALA CB C 13 19.007 0.10 . 1 . . . . . . . . 4974 1 338 . 1 1 27 27 ALA HB1 H 1 1.145 0.02 . 1 . . . . . . . . 4974 1 339 . 1 1 27 27 ALA HB2 H 1 1.145 0.02 . 1 . . . . . . . . 4974 1 340 . 1 1 27 27 ALA HB3 H 1 1.145 0.02 . 1 . . . . . . . . 4974 1 341 . 1 1 27 27 ALA C C 13 177.080 0.10 . 1 . . . . . . . . 4974 1 342 . 1 1 28 28 GLN N N 15 123.984 0.10 . 1 . . . . . . . . 4974 1 343 . 1 1 28 28 GLN H H 1 8.969 0.02 . 1 . . . . . . . . 4974 1 344 . 1 1 28 28 GLN CA C 13 54.101 0.10 . 1 . . . . . . . . 4974 1 345 . 1 1 28 28 GLN HA H 1 4.380 0.02 . 1 . . . . . . . . 4974 1 346 . 1 1 28 28 GLN CB C 13 28.276 0.10 . 1 . . . . . . . . 4974 1 347 . 1 1 28 28 GLN HB3 H 1 1.818 0.02 . 2 . . . . . . . . 4974 1 348 . 1 1 28 28 GLN HB2 H 1 1.923 0.02 . 2 . . . . . . . . 4974 1 349 . 1 1 28 28 GLN CG C 13 33.198 0.10 . 1 . . . . . . . . 4974 1 350 . 1 1 28 28 GLN HG3 H 1 2.183 0.02 . 2 . . . . . . . . 4974 1 351 . 1 1 28 28 GLN HG2 H 1 2.319 0.02 . 2 . . . . . . . . 4974 1 352 . 1 1 28 28 GLN CD C 13 180.274 0.10 . 1 . . . . . . . . 4974 1 353 . 1 1 28 28 GLN NE2 N 15 113.510 0.10 . 1 . . . . . . . . 4974 1 354 . 1 1 28 28 GLN HE21 H 1 7.359 0.02 . 2 . . . . . . . . 4974 1 355 . 1 1 28 28 GLN HE22 H 1 6.734 0.02 . 2 . . . . . . . . 4974 1 356 . 1 1 28 28 GLN C C 13 174.521 0.10 . 1 . . . . . . . . 4974 1 357 . 1 1 29 29 ILE N N 15 126.811 0.10 . 1 . . . . . . . . 4974 1 358 . 1 1 29 29 ILE H H 1 8.331 0.02 . 1 . . . . . . . . 4974 1 359 . 1 1 29 29 ILE CA C 13 60.288 0.10 . 1 . . . . . . . . 4974 1 360 . 1 1 29 29 ILE HA H 1 4.740 0.02 . 1 . . . . . . . . 4974 1 361 . 1 1 29 29 ILE CB C 13 37.879 0.10 . 1 . . . . . . . . 4974 1 362 . 1 1 29 29 ILE HB H 1 1.674 0.02 . 1 . . . . . . . . 4974 1 363 . 1 1 29 29 ILE CG1 C 13 28.400 0.10 . 2 . . . . . . . . 4974 1 364 . 1 1 29 29 ILE HG13 H 1 0.801 0.02 . 9 . . . . . . . . 4974 1 365 . 1 1 29 29 ILE HG12 H 1 1.403 0.02 . 9 . . . . . . . . 4974 1 366 . 1 1 29 29 ILE CD1 C 13 13.432 0.10 . 1 . . . . . . . . 4974 1 367 . 1 1 29 29 ILE HD11 H 1 0.648 0.02 . 1 . . . . . . . . 4974 1 368 . 1 1 29 29 ILE HD12 H 1 0.648 0.02 . 1 . . . . . . . . 4974 1 369 . 1 1 29 29 ILE HD13 H 1 0.648 0.02 . 1 . . . . . . . . 4974 1 370 . 1 1 29 29 ILE CG2 C 13 17.333 0.10 . 2 . . . . . . . . 4974 1 371 . 1 1 29 29 ILE HG21 H 1 0.655 0.02 . 4 . . . . . . . . 4974 1 372 . 1 1 29 29 ILE HG22 H 1 0.655 0.02 . 4 . . . . . . . . 4974 1 373 . 1 1 29 29 ILE HG23 H 1 0.655 0.02 . 4 . . . . . . . . 4974 1 374 . 1 1 29 29 ILE C C 13 175.958 0.10 . 1 . . . . . . . . 4974 1 375 . 1 1 30 30 ILE N N 15 129.977 0.10 . 1 . . . . . . . . 4974 1 376 . 1 1 30 30 ILE H H 1 7.905 0.02 . 1 . . . . . . . . 4974 1 377 . 1 1 30 30 ILE CA C 13 58.699 0.10 . 1 . . . . . . . . 4974 1 378 . 1 1 30 30 ILE HA H 1 4.422 0.02 . 1 . . . . . . . . 4974 1 379 . 1 1 30 30 ILE CB C 13 40.915 0.10 . 1 . . . . . . . . 4974 1 380 . 1 1 30 30 ILE HB H 1 1.555 0.02 . 1 . . . . . . . . 4974 1 381 . 1 1 30 30 ILE CG1 C 13 27.132 0.10 . 2 . . . . . . . . 4974 1 382 . 1 1 30 30 ILE HG13 H 1 1.100 0.02 . 9 . . . . . . . . 4974 1 383 . 1 1 30 30 ILE HG12 H 1 1.319 0.02 . 9 . . . . . . . . 4974 1 384 . 1 1 30 30 ILE CD1 C 13 12.387 0.10 . 1 . . . . . . . . 4974 1 385 . 1 1 30 30 ILE HD11 H 1 0.753 0.02 . 1 . . . . . . . . 4974 1 386 . 1 1 30 30 ILE HD12 H 1 0.753 0.02 . 1 . . . . . . . . 4974 1 387 . 1 1 30 30 ILE HD13 H 1 0.753 0.02 . 1 . . . . . . . . 4974 1 388 . 1 1 30 30 ILE CG2 C 13 16.732 0.10 . 2 . . . . . . . . 4974 1 389 . 1 1 30 30 ILE HG21 H 1 0.820 0.02 . 4 . . . . . . . . 4974 1 390 . 1 1 30 30 ILE HG22 H 1 0.820 0.02 . 4 . . . . . . . . 4974 1 391 . 1 1 30 30 ILE HG23 H 1 0.820 0.02 . 4 . . . . . . . . 4974 1 392 . 1 1 30 30 ILE C C 13 173.302 0.10 . 1 . . . . . . . . 4974 1 393 . 1 1 31 31 VAL N N 15 129.088 0.10 . 1 . . . . . . . . 4974 1 394 . 1 1 31 31 VAL H H 1 8.494 0.02 . 1 . . . . . . . . 4974 1 395 . 1 1 31 31 VAL CA C 13 61.695 0.10 . 1 . . . . . . . . 4974 1 396 . 1 1 31 31 VAL HA H 1 4.684 0.02 . 1 . . . . . . . . 4974 1 397 . 1 1 31 31 VAL CB C 13 32.503 0.10 . 1 . . . . . . . . 4974 1 398 . 1 1 31 31 VAL HB H 1 1.902 0.02 . 1 . . . . . . . . 4974 1 399 . 1 1 31 31 VAL HG21 H 1 0.838 0.02 . 4 . . . . . . . . 4974 1 400 . 1 1 31 31 VAL HG22 H 1 0.838 0.02 . 4 . . . . . . . . 4974 1 401 . 1 1 31 31 VAL HG23 H 1 0.838 0.02 . 4 . . . . . . . . 4974 1 402 . 1 1 31 31 VAL CG1 C 13 22.395 0.10 . 2 . . . . . . . . 4974 1 403 . 1 1 31 31 VAL HG11 H 1 0.838 0.02 . 4 . . . . . . . . 4974 1 404 . 1 1 31 31 VAL HG12 H 1 0.838 0.02 . 4 . . . . . . . . 4974 1 405 . 1 1 31 31 VAL HG13 H 1 0.838 0.02 . 4 . . . . . . . . 4974 1 406 . 1 1 31 31 VAL C C 13 175.490 0.10 . 1 . . . . . . . . 4974 1 407 . 1 1 32 32 LEU N N 15 130.156 0.10 . 1 . . . . . . . . 4974 1 408 . 1 1 32 32 LEU H H 1 9.127 0.02 . 1 . . . . . . . . 4974 1 409 . 1 1 32 32 LEU CA C 13 51.807 0.10 . 1 . . . . . . . . 4974 1 410 . 1 1 32 32 LEU HA H 1 5.002 0.02 . 1 . . . . . . . . 4974 1 411 . 1 1 32 32 LEU CB C 13 45.486 0.10 . 1 . . . . . . . . 4974 1 412 . 1 1 32 32 LEU HB3 H 1 1.225 0.02 . 2 . . . . . . . . 4974 1 413 . 1 1 32 32 LEU HB2 H 1 1.338 0.02 . 2 . . . . . . . . 4974 1 414 . 1 1 32 32 LEU CG C 13 23.788 0.10 . 1 . . . . . . . . 4974 1 415 . 1 1 32 32 LEU HG H 1 0.772 0.02 . 1 . . . . . . . . 4974 1 416 . 1 1 32 32 LEU CD1 C 13 26.558 0.10 . 1 . . . . . . . . 4974 1 417 . 1 1 32 32 LEU HD11 H 1 1.262 0.02 . 4 . . . . . . . . 4974 1 418 . 1 1 32 32 LEU HD12 H 1 1.262 0.02 . 4 . . . . . . . . 4974 1 419 . 1 1 32 32 LEU HD13 H 1 1.262 0.02 . 4 . . . . . . . . 4974 1 420 . 1 1 32 32 LEU CD2 C 13 26.558 0.10 . 1 . . . . . . . . 4974 1 421 . 1 1 32 32 LEU HD21 H 1 0.552 0.02 . 4 . . . . . . . . 4974 1 422 . 1 1 32 32 LEU HD22 H 1 0.552 0.02 . 4 . . . . . . . . 4974 1 423 . 1 1 32 32 LEU HD23 H 1 0.552 0.02 . 4 . . . . . . . . 4974 1 424 . 1 1 33 33 PRO HB3 H 1 2.520 0.02 . 2 . . . . . . . . 4974 1 425 . 1 1 33 33 PRO HB2 H 1 1.807 0.02 . 2 . . . . . . . . 4974 1 426 . 1 1 33 33 PRO HG3 H 1 2.023 0.02 . 2 . . . . . . . . 4974 1 427 . 1 1 33 33 PRO HG2 H 1 2.114 0.02 . 2 . . . . . . . . 4974 1 428 . 1 1 33 33 PRO HD3 H 1 3.653 0.02 . 2 . . . . . . . . 4974 1 429 . 1 1 33 33 PRO HD2 H 1 3.894 0.02 . 2 . . . . . . . . 4974 1 430 . 1 1 34 34 VAL N N 15 126.315 0.10 . 1 . . . . . . . . 4974 1 431 . 1 1 34 34 VAL H H 1 8.959 0.02 . 1 . . . . . . . . 4974 1 432 . 1 1 34 34 VAL CA C 13 64.149 0.10 . 1 . . . . . . . . 4974 1 433 . 1 1 34 34 VAL HA H 1 4.043 0.02 . 1 . . . . . . . . 4974 1 434 . 1 1 34 34 VAL CB C 13 32.107 0.10 . 1 . . . . . . . . 4974 1 435 . 1 1 34 34 VAL HB H 1 1.777 0.02 . 1 . . . . . . . . 4974 1 436 . 1 1 34 34 VAL CG2 C 13 19.758 0.10 . 2 . . . . . . . . 4974 1 437 . 1 1 34 34 VAL HG21 H 1 0.957 0.02 . 4 . . . . . . . . 4974 1 438 . 1 1 34 34 VAL HG22 H 1 0.957 0.02 . 4 . . . . . . . . 4974 1 439 . 1 1 34 34 VAL HG23 H 1 0.957 0.02 . 4 . . . . . . . . 4974 1 440 . 1 1 34 34 VAL CG1 C 13 21.803 0.10 . 2 . . . . . . . . 4974 1 441 . 1 1 34 34 VAL HG11 H 1 0.957 0.02 . 4 . . . . . . . . 4974 1 442 . 1 1 34 34 VAL HG12 H 1 0.957 0.02 . 4 . . . . . . . . 4974 1 443 . 1 1 34 34 VAL HG13 H 1 0.957 0.02 . 4 . . . . . . . . 4974 1 444 . 1 1 34 34 VAL C C 13 174.714 0.10 . 1 . . . . . . . . 4974 1 445 . 1 1 35 35 GLY N N 15 116.564 0.10 . 1 . . . . . . . . 4974 1 446 . 1 1 35 35 GLY H H 1 8.971 0.02 . 1 . . . . . . . . 4974 1 447 . 1 1 35 35 GLY CA C 13 44.518 0.10 . 1 . . . . . . . . 4974 1 448 . 1 1 35 35 GLY HA3 H 1 3.540 0.02 . 2 . . . . . . . . 4974 1 449 . 1 1 35 35 GLY HA2 H 1 4.359 0.02 . 2 . . . . . . . . 4974 1 450 . 1 1 35 35 GLY C C 13 174.654 0.10 . 1 . . . . . . . . 4974 1 451 . 1 1 36 36 THR N N 15 118.596 0.10 . 1 . . . . . . . . 4974 1 452 . 1 1 36 36 THR H H 1 7.621 0.02 . 1 . . . . . . . . 4974 1 453 . 1 1 36 36 THR CA C 13 64.752 0.10 . 1 . . . . . . . . 4974 1 454 . 1 1 36 36 THR HA H 1 4.048 0.02 . 1 . . . . . . . . 4974 1 455 . 1 1 36 36 THR CB C 13 69.706 0.10 . 1 . . . . . . . . 4974 1 456 . 1 1 36 36 THR HB H 1 4.105 0.02 . 1 . . . . . . . . 4974 1 457 . 1 1 36 36 THR CG2 C 13 21.790 0.10 . 1 . . . . . . . . 4974 1 458 . 1 1 36 36 THR HG21 H 1 1.341 0.02 . 1 . . . . . . . . 4974 1 459 . 1 1 36 36 THR HG22 H 1 1.341 0.02 . 1 . . . . . . . . 4974 1 460 . 1 1 36 36 THR HG23 H 1 1.341 0.02 . 1 . . . . . . . . 4974 1 461 . 1 1 36 36 THR C C 13 173.264 0.10 . 1 . . . . . . . . 4974 1 462 . 1 1 37 37 ILE N N 15 129.707 0.10 . 1 . . . . . . . . 4974 1 463 . 1 1 37 37 ILE H H 1 8.591 0.02 . 1 . . . . . . . . 4974 1 464 . 1 1 37 37 ILE CA C 13 61.437 0.10 . 1 . . . . . . . . 4974 1 465 . 1 1 37 37 ILE HA H 1 4.077 0.02 . 1 . . . . . . . . 4974 1 466 . 1 1 37 37 ILE CB C 13 37.298 0.10 . 1 . . . . . . . . 4974 1 467 . 1 1 37 37 ILE HB H 1 1.857 0.02 . 1 . . . . . . . . 4974 1 468 . 1 1 37 37 ILE CG1 C 13 27.818 0.10 . 2 . . . . . . . . 4974 1 469 . 1 1 37 37 ILE HG13 H 1 1.318 0.02 . 9 . . . . . . . . 4974 1 470 . 1 1 37 37 ILE HG12 H 1 1.642 0.02 . 9 . . . . . . . . 4974 1 471 . 1 1 37 37 ILE CD1 C 13 11.963 0.10 . 1 . . . . . . . . 4974 1 472 . 1 1 37 37 ILE HD11 H 1 0.886 0.02 . 1 . . . . . . . . 4974 1 473 . 1 1 37 37 ILE HD12 H 1 0.886 0.02 . 1 . . . . . . . . 4974 1 474 . 1 1 37 37 ILE HD13 H 1 0.886 0.02 . 1 . . . . . . . . 4974 1 475 . 1 1 37 37 ILE CG2 C 13 17.064 0.10 . 2 . . . . . . . . 4974 1 476 . 1 1 37 37 ILE HG21 H 1 0.905 0.02 . 4 . . . . . . . . 4974 1 477 . 1 1 37 37 ILE HG22 H 1 0.905 0.02 . 4 . . . . . . . . 4974 1 478 . 1 1 37 37 ILE HG23 H 1 0.905 0.02 . 4 . . . . . . . . 4974 1 479 . 1 1 37 37 ILE C C 13 176.099 0.10 . 1 . . . . . . . . 4974 1 480 . 1 1 38 38 VAL N N 15 121.112 0.10 . 1 . . . . . . . . 4974 1 481 . 1 1 38 38 VAL H H 1 8.083 0.02 . 1 . . . . . . . . 4974 1 482 . 1 1 38 38 VAL CA C 13 58.905 0.10 . 1 . . . . . . . . 4974 1 483 . 1 1 38 38 VAL HA H 1 4.825 0.02 . 1 . . . . . . . . 4974 1 484 . 1 1 38 38 VAL CB C 13 34.952 0.10 . 1 . . . . . . . . 4974 1 485 . 1 1 38 38 VAL HB H 1 2.359 0.02 . 1 . . . . . . . . 4974 1 486 . 1 1 38 38 VAL CG2 C 13 18.376 0.10 . 2 . . . . . . . . 4974 1 487 . 1 1 38 38 VAL HG21 H 1 0.958 0.02 . 4 . . . . . . . . 4974 1 488 . 1 1 38 38 VAL HG22 H 1 0.958 0.02 . 4 . . . . . . . . 4974 1 489 . 1 1 38 38 VAL HG23 H 1 0.958 0.02 . 4 . . . . . . . . 4974 1 490 . 1 1 38 38 VAL CG1 C 13 22.438 0.10 . 2 . . . . . . . . 4974 1 491 . 1 1 38 38 VAL HG11 H 1 0.958 0.02 . 4 . . . . . . . . 4974 1 492 . 1 1 38 38 VAL HG12 H 1 0.958 0.02 . 4 . . . . . . . . 4974 1 493 . 1 1 38 38 VAL HG13 H 1 0.958 0.02 . 4 . . . . . . . . 4974 1 494 . 1 1 38 38 VAL C C 13 176.284 0.10 . 1 . . . . . . . . 4974 1 495 . 1 1 39 39 THR N N 15 112.898 0.10 . 1 . . . . . . . . 4974 1 496 . 1 1 39 39 THR H H 1 7.981 0.02 . 1 . . . . . . . . 4974 1 497 . 1 1 39 39 THR CA C 13 61.693 0.10 . 1 . . . . . . . . 4974 1 498 . 1 1 39 39 THR HA H 1 4.441 0.02 . 1 . . . . . . . . 4974 1 499 . 1 1 39 39 THR CB C 13 68.903 0.10 . 1 . . . . . . . . 4974 1 500 . 1 1 39 39 THR HB H 1 4.617 0.02 . 1 . . . . . . . . 4974 1 501 . 1 1 39 39 THR CG2 C 13 22.180 0.10 . 1 . . . . . . . . 4974 1 502 . 1 1 39 39 THR HG21 H 1 1.301 0.02 . 1 . . . . . . . . 4974 1 503 . 1 1 39 39 THR HG22 H 1 1.301 0.02 . 1 . . . . . . . . 4974 1 504 . 1 1 39 39 THR HG23 H 1 1.301 0.02 . 1 . . . . . . . . 4974 1 505 . 1 1 39 39 THR C C 13 176.112 0.10 . 1 . . . . . . . . 4974 1 506 . 1 1 40 40 MET N N 15 118.412 0.10 . 1 . . . . . . . . 4974 1 507 . 1 1 40 40 MET H H 1 8.541 0.02 . 1 . . . . . . . . 4974 1 508 . 1 1 40 40 MET CA C 13 55.717 0.10 . 1 . . . . . . . . 4974 1 509 . 1 1 40 40 MET HA H 1 4.611 0.02 . 1 . . . . . . . . 4974 1 510 . 1 1 40 40 MET CB C 13 32.378 0.10 . 1 . . . . . . . . 4974 1 511 . 1 1 40 40 MET HB3 H 1 1.994 0.02 . 2 . . . . . . . . 4974 1 512 . 1 1 40 40 MET HB2 H 1 2.330 0.02 . 2 . . . . . . . . 4974 1 513 . 1 1 40 40 MET CG C 13 30.492 0.10 . 1 . . . . . . . . 4974 1 514 . 1 1 40 40 MET HG3 H 1 2.563 0.02 . 2 . . . . . . . . 4974 1 515 . 1 1 40 40 MET HG2 H 1 2.730 0.02 . 2 . . . . . . . . 4974 1 516 . 1 1 40 40 MET C C 13 176.530 0.10 . 1 . . . . . . . . 4974 1 517 . 1 1 41 41 GLU N N 15 124.786 0.10 . 1 . . . . . . . . 4974 1 518 . 1 1 41 41 GLU H H 1 8.565 0.02 . 1 . . . . . . . . 4974 1 519 . 1 1 41 41 GLU CA C 13 57.023 0.10 . 1 . . . . . . . . 4974 1 520 . 1 1 41 41 GLU HA H 1 4.307 0.02 . 1 . . . . . . . . 4974 1 521 . 1 1 41 41 GLU CB C 13 28.962 0.10 . 1 . . . . . . . . 4974 1 522 . 1 1 41 41 GLU HB3 H 1 2.013 0.02 . 2 . . . . . . . . 4974 1 523 . 1 1 41 41 GLU HB2 H 1 2.158 0.02 . 2 . . . . . . . . 4974 1 524 . 1 1 41 41 GLU CG C 13 35.869 0.10 . 1 . . . . . . . . 4974 1 525 . 1 1 41 41 GLU HG3 H 1 2.413 0.02 . 1 . . . . . . . . 4974 1 526 . 1 1 41 41 GLU HG2 H 1 2.413 0.02 . 1 . . . . . . . . 4974 1 527 . 1 1 41 41 GLU C C 13 174.199 0.10 . 1 . . . . . . . . 4974 1 528 . 1 1 42 42 TYR N N 15 126.134 0.10 . 1 . . . . . . . . 4974 1 529 . 1 1 42 42 TYR H H 1 8.646 0.02 . 1 . . . . . . . . 4974 1 530 . 1 1 42 42 TYR CA C 13 57.631 0.10 . 1 . . . . . . . . 4974 1 531 . 1 1 42 42 TYR HA H 1 4.880 0.02 . 1 . . . . . . . . 4974 1 532 . 1 1 42 42 TYR CB C 13 39.909 0.10 . 1 . . . . . . . . 4974 1 533 . 1 1 42 42 TYR HB3 H 1 2.945 0.02 . 2 . . . . . . . . 4974 1 534 . 1 1 42 42 TYR HB2 H 1 3.029 0.02 . 2 . . . . . . . . 4974 1 535 . 1 1 42 42 TYR HD1 H 1 7.322 0.02 . 2 . . . . . . . . 4974 1 536 . 1 1 42 42 TYR HE1 H 1 6.685 0.02 . 2 . . . . . . . . 4974 1 537 . 1 1 42 42 TYR HE2 H 1 6.601 0.02 . 2 . . . . . . . . 4974 1 538 . 1 1 42 42 TYR HD2 H 1 7.173 0.02 . 2 . . . . . . . . 4974 1 539 . 1 1 42 42 TYR C C 13 175.678 0.10 . 1 . . . . . . . . 4974 1 540 . 1 1 43 43 ARG N N 15 132.043 0.10 . 1 . . . . . . . . 4974 1 541 . 1 1 43 43 ARG H H 1 8.837 0.02 . 1 . . . . . . . . 4974 1 542 . 1 1 43 43 ARG CA C 13 54.136 0.10 . 1 . . . . . . . . 4974 1 543 . 1 1 43 43 ARG HA H 1 4.506 0.02 . 1 . . . . . . . . 4974 1 544 . 1 1 43 43 ARG CB C 13 32.153 0.10 . 1 . . . . . . . . 4974 1 545 . 1 1 43 43 ARG HB3 H 1 1.459 0.02 . 2 . . . . . . . . 4974 1 546 . 1 1 43 43 ARG HB2 H 1 1.753 0.02 . 2 . . . . . . . . 4974 1 547 . 1 1 43 43 ARG CG C 13 27.135 0.10 . 1 . . . . . . . . 4974 1 548 . 1 1 43 43 ARG HG3 H 1 1.544 0.02 . 1 . . . . . . . . 4974 1 549 . 1 1 43 43 ARG HG2 H 1 1.544 0.02 . 1 . . . . . . . . 4974 1 550 . 1 1 43 43 ARG CD C 13 43.227 0.10 . 1 . . . . . . . . 4974 1 551 . 1 1 43 43 ARG HD3 H 1 3.097 0.02 . 2 . . . . . . . . 4974 1 552 . 1 1 43 43 ARG HD2 H 1 3.147 0.02 . 2 . . . . . . . . 4974 1 553 . 1 1 43 43 ARG NE N 15 85.943 0.10 . 1 . . . . . . . . 4974 1 554 . 1 1 43 43 ARG HE H 1 7.880 0.02 . 1 . . . . . . . . 4974 1 555 . 1 1 43 43 ARG C C 13 175.261 0.10 . 1 . . . . . . . . 4974 1 556 . 1 1 44 44 ILE N N 15 122.476 0.10 . 1 . . . . . . . . 4974 1 557 . 1 1 44 44 ILE H H 1 8.046 0.02 . 1 . . . . . . . . 4974 1 558 . 1 1 44 44 ILE CA C 13 62.746 0.10 . 1 . . . . . . . . 4974 1 559 . 1 1 44 44 ILE HA H 1 3.677 0.02 . 1 . . . . . . . . 4974 1 560 . 1 1 44 44 ILE CB C 13 39.157 0.10 . 1 . . . . . . . . 4974 1 561 . 1 1 44 44 ILE HB H 1 1.885 0.02 . 1 . . . . . . . . 4974 1 562 . 1 1 44 44 ILE CG1 C 13 28.701 0.10 . 2 . . . . . . . . 4974 1 563 . 1 1 44 44 ILE HG13 H 1 1.357 0.02 . 9 . . . . . . . . 4974 1 564 . 1 1 44 44 ILE HG12 H 1 1.603 0.02 . 9 . . . . . . . . 4974 1 565 . 1 1 44 44 ILE CD1 C 13 14.384 0.10 . 1 . . . . . . . . 4974 1 566 . 1 1 44 44 ILE HD11 H 1 1.001 0.02 . 1 . . . . . . . . 4974 1 567 . 1 1 44 44 ILE HD12 H 1 1.001 0.02 . 1 . . . . . . . . 4974 1 568 . 1 1 44 44 ILE HD13 H 1 1.001 0.02 . 1 . . . . . . . . 4974 1 569 . 1 1 44 44 ILE CG2 C 13 16.386 0.10 . 2 . . . . . . . . 4974 1 570 . 1 1 44 44 ILE HG21 H 1 0.949 0.02 . 4 . . . . . . . . 4974 1 571 . 1 1 44 44 ILE HG22 H 1 0.949 0.02 . 4 . . . . . . . . 4974 1 572 . 1 1 44 44 ILE HG23 H 1 0.949 0.02 . 4 . . . . . . . . 4974 1 573 . 1 1 44 44 ILE C C 13 174.213 0.10 . 1 . . . . . . . . 4974 1 574 . 1 1 45 45 ASP N N 15 116.494 0.10 . 1 . . . . . . . . 4974 1 575 . 1 1 45 45 ASP H H 1 8.330 0.02 . 1 . . . . . . . . 4974 1 576 . 1 1 45 45 ASP CA C 13 53.187 0.10 . 1 . . . . . . . . 4974 1 577 . 1 1 45 45 ASP HA H 1 4.372 0.02 . 1 . . . . . . . . 4974 1 578 . 1 1 45 45 ASP CB C 13 40.398 0.10 . 1 . . . . . . . . 4974 1 579 . 1 1 45 45 ASP HB3 H 1 2.675 0.02 . 2 . . . . . . . . 4974 1 580 . 1 1 45 45 ASP HB2 H 1 2.799 0.02 . 2 . . . . . . . . 4974 1 581 . 1 1 45 45 ASP C C 13 173.962 0.10 . 1 . . . . . . . . 4974 1 582 . 1 1 46 46 ARG N N 15 123.709 0.10 . 1 . . . . . . . . 4974 1 583 . 1 1 46 46 ARG H H 1 7.288 0.02 . 1 . . . . . . . . 4974 1 584 . 1 1 46 46 ARG CA C 13 55.337 0.10 . 1 . . . . . . . . 4974 1 585 . 1 1 46 46 ARG HA H 1 4.961 0.02 . 1 . . . . . . . . 4974 1 586 . 1 1 46 46 ARG CB C 13 34.173 0.10 . 1 . . . . . . . . 4974 1 587 . 1 1 46 46 ARG HB3 H 1 1.246 0.02 . 2 . . . . . . . . 4974 1 588 . 1 1 46 46 ARG HB2 H 1 2.246 0.02 . 2 . . . . . . . . 4974 1 589 . 1 1 46 46 ARG CG C 13 25.806 0.10 . 1 . . . . . . . . 4974 1 590 . 1 1 46 46 ARG HG3 H 1 1.483 0.02 . 2 . . . . . . . . 4974 1 591 . 1 1 46 46 ARG HG2 H 1 1.660 0.02 . 2 . . . . . . . . 4974 1 592 . 1 1 46 46 ARG CD C 13 44.564 0.10 . 1 . . . . . . . . 4974 1 593 . 1 1 46 46 ARG HD3 H 1 3.015 0.02 . 1 . . . . . . . . 4974 1 594 . 1 1 46 46 ARG HD2 H 1 3.015 0.02 . 1 . . . . . . . . 4974 1 595 . 1 1 46 46 ARG NE N 15 83.984 0.10 . 1 . . . . . . . . 4974 1 596 . 1 1 46 46 ARG HE H 1 9.259 0.02 . 1 . . . . . . . . 4974 1 597 . 1 1 46 46 ARG C C 13 174.377 0.10 . 1 . . . . . . . . 4974 1 598 . 1 1 47 47 VAL N N 15 123.164 0.10 . 1 . . . . . . . . 4974 1 599 . 1 1 47 47 VAL H H 1 8.117 0.02 . 1 . . . . . . . . 4974 1 600 . 1 1 47 47 VAL CA C 13 62.026 0.10 . 1 . . . . . . . . 4974 1 601 . 1 1 47 47 VAL HA H 1 4.394 0.02 . 1 . . . . . . . . 4974 1 602 . 1 1 47 47 VAL CB C 13 35.207 0.10 . 1 . . . . . . . . 4974 1 603 . 1 1 47 47 VAL HB H 1 1.633 0.02 . 1 . . . . . . . . 4974 1 604 . 1 1 47 47 VAL HG21 H 1 0.567 0.02 . 4 . . . . . . . . 4974 1 605 . 1 1 47 47 VAL HG22 H 1 0.567 0.02 . 4 . . . . . . . . 4974 1 606 . 1 1 47 47 VAL HG23 H 1 0.567 0.02 . 4 . . . . . . . . 4974 1 607 . 1 1 47 47 VAL CG1 C 13 21.749 0.10 . 2 . . . . . . . . 4974 1 608 . 1 1 47 47 VAL HG11 H 1 0.706 0.02 . 4 . . . . . . . . 4974 1 609 . 1 1 47 47 VAL HG12 H 1 0.706 0.02 . 4 . . . . . . . . 4974 1 610 . 1 1 47 47 VAL HG13 H 1 0.706 0.02 . 4 . . . . . . . . 4974 1 611 . 1 1 47 47 VAL C C 13 174.911 0.10 . 1 . . . . . . . . 4974 1 612 . 1 1 48 48 ARG N N 15 126.552 0.10 . 1 . . . . . . . . 4974 1 613 . 1 1 48 48 ARG H H 1 9.012 0.02 . 1 . . . . . . . . 4974 1 614 . 1 1 48 48 ARG CA C 13 55.564 0.10 . 1 . . . . . . . . 4974 1 615 . 1 1 48 48 ARG HA H 1 4.662 0.02 . 1 . . . . . . . . 4974 1 616 . 1 1 48 48 ARG CB C 13 31.082 0.10 . 1 . . . . . . . . 4974 1 617 . 1 1 48 48 ARG HB3 H 1 0.861 0.02 . 2 . . . . . . . . 4974 1 618 . 1 1 48 48 ARG HB2 H 1 1.825 0.02 . 2 . . . . . . . . 4974 1 619 . 1 1 48 48 ARG CG C 13 29.184 0.10 . 1 . . . . . . . . 4974 1 620 . 1 1 48 48 ARG HG3 H 1 1.223 0.02 . 2 . . . . . . . . 4974 1 621 . 1 1 48 48 ARG HG2 H 1 1.618 0.02 . 2 . . . . . . . . 4974 1 622 . 1 1 48 48 ARG CD C 13 43.929 0.10 . 1 . . . . . . . . 4974 1 623 . 1 1 48 48 ARG HD3 H 1 2.916 0.02 . 2 . . . . . . . . 4974 1 624 . 1 1 48 48 ARG HD2 H 1 3.313 0.02 . 2 . . . . . . . . 4974 1 625 . 1 1 48 48 ARG NE N 15 83.438 0.10 . 1 . . . . . . . . 4974 1 626 . 1 1 48 48 ARG HE H 1 7.677 0.02 . 1 . . . . . . . . 4974 1 627 . 1 1 48 48 ARG C C 13 175.457 0.10 . 1 . . . . . . . . 4974 1 628 . 1 1 49 49 LEU N N 15 124.208 0.10 . 1 . . . . . . . . 4974 1 629 . 1 1 49 49 LEU H H 1 9.062 0.02 . 1 . . . . . . . . 4974 1 630 . 1 1 49 49 LEU CA C 13 52.236 0.10 . 1 . . . . . . . . 4974 1 631 . 1 1 49 49 LEU HA H 1 4.795 0.02 . 1 . . . . . . . . 4974 1 632 . 1 1 49 49 LEU CB C 13 42.199 0.10 . 1 . . . . . . . . 4974 1 633 . 1 1 49 49 LEU HB3 H 1 0.968 0.02 . 2 . . . . . . . . 4974 1 634 . 1 1 49 49 LEU HB2 H 1 1.756 0.02 . 2 . . . . . . . . 4974 1 635 . 1 1 49 49 LEU CG C 13 23.305 0.10 . 1 . . . . . . . . 4974 1 636 . 1 1 49 49 LEU HG H 1 0.635 0.02 . 1 . . . . . . . . 4974 1 637 . 1 1 49 49 LEU CD1 C 13 26.490 0.10 . 2 . . . . . . . . 4974 1 638 . 1 1 49 49 LEU HD11 H 1 1.470 0.02 . 4 . . . . . . . . 4974 1 639 . 1 1 49 49 LEU HD12 H 1 1.470 0.02 . 4 . . . . . . . . 4974 1 640 . 1 1 49 49 LEU HD13 H 1 1.470 0.02 . 4 . . . . . . . . 4974 1 641 . 1 1 49 49 LEU HD21 H 1 0.619 0.02 . 4 . . . . . . . . 4974 1 642 . 1 1 49 49 LEU HD22 H 1 0.619 0.02 . 4 . . . . . . . . 4974 1 643 . 1 1 49 49 LEU HD23 H 1 0.619 0.02 . 4 . . . . . . . . 4974 1 644 . 1 1 49 49 LEU C C 13 174.054 0.10 . 1 . . . . . . . . 4974 1 645 . 1 1 50 50 PHE N N 15 123.524 0.10 . 1 . . . . . . . . 4974 1 646 . 1 1 50 50 PHE H H 1 9.089 0.02 . 1 . . . . . . . . 4974 1 647 . 1 1 50 50 PHE CA C 13 56.369 0.10 . 1 . . . . . . . . 4974 1 648 . 1 1 50 50 PHE HA H 1 5.697 0.02 . 1 . . . . . . . . 4974 1 649 . 1 1 50 50 PHE CB C 13 40.410 0.10 . 1 . . . . . . . . 4974 1 650 . 1 1 50 50 PHE HB3 H 1 2.601 0.02 . 2 . . . . . . . . 4974 1 651 . 1 1 50 50 PHE HB2 H 1 2.870 0.02 . 2 . . . . . . . . 4974 1 652 . 1 1 50 50 PHE HD1 H 1 7.239 0.02 . 2 . . . . . . . . 4974 1 653 . 1 1 50 50 PHE C C 13 177.269 0.10 . 1 . . . . . . . . 4974 1 654 . 1 1 51 51 VAL N N 15 115.505 0.10 . 1 . . . . . . . . 4974 1 655 . 1 1 51 51 VAL H H 1 8.742 0.02 . 1 . . . . . . . . 4974 1 656 . 1 1 51 51 VAL CA C 13 58.591 0.10 . 1 . . . . . . . . 4974 1 657 . 1 1 51 51 VAL HA H 1 5.355 0.02 . 1 . . . . . . . . 4974 1 658 . 1 1 51 51 VAL CB C 13 35.987 0.10 . 1 . . . . . . . . 4974 1 659 . 1 1 51 51 VAL HB H 1 2.068 0.02 . 1 . . . . . . . . 4974 1 660 . 1 1 51 51 VAL CG2 C 13 17.738 0.10 . 2 . . . . . . . . 4974 1 661 . 1 1 51 51 VAL HG21 H 1 0.620 0.02 . 4 . . . . . . . . 4974 1 662 . 1 1 51 51 VAL HG22 H 1 0.620 0.02 . 4 . . . . . . . . 4974 1 663 . 1 1 51 51 VAL HG23 H 1 0.620 0.02 . 4 . . . . . . . . 4974 1 664 . 1 1 51 51 VAL CG1 C 13 21.807 0.10 . 2 . . . . . . . . 4974 1 665 . 1 1 51 51 VAL HG11 H 1 0.827 0.02 . 4 . . . . . . . . 4974 1 666 . 1 1 51 51 VAL HG12 H 1 0.827 0.02 . 4 . . . . . . . . 4974 1 667 . 1 1 51 51 VAL HG13 H 1 0.827 0.02 . 4 . . . . . . . . 4974 1 668 . 1 1 51 51 VAL C C 13 176.943 0.10 . 1 . . . . . . . . 4974 1 669 . 1 1 52 52 ASP N N 15 124.248 0.10 . 1 . . . . . . . . 4974 1 670 . 1 1 52 52 ASP H H 1 8.816 0.02 . 1 . . . . . . . . 4974 1 671 . 1 1 52 52 ASP CA C 13 52.249 0.10 . 1 . . . . . . . . 4974 1 672 . 1 1 52 52 ASP HA H 1 4.744 0.02 . 1 . . . . . . . . 4974 1 673 . 1 1 52 52 ASP CB C 13 41.649 0.10 . 1 . . . . . . . . 4974 1 674 . 1 1 52 52 ASP HB3 H 1 2.648 0.02 . 2 . . . . . . . . 4974 1 675 . 1 1 52 52 ASP HB2 H 1 3.455 0.02 . 2 . . . . . . . . 4974 1 676 . 1 1 52 52 ASP C C 13 178.294 0.10 . 1 . . . . . . . . 4974 1 677 . 1 1 53 53 LYS N N 15 116.797 0.10 . 1 . . . . . . . . 4974 1 678 . 1 1 53 53 LYS H H 1 8.239 0.02 . 1 . . . . . . . . 4974 1 679 . 1 1 53 53 LYS CA C 13 58.270 0.10 . 1 . . . . . . . . 4974 1 680 . 1 1 53 53 LYS HA H 1 4.181 0.02 . 1 . . . . . . . . 4974 1 681 . 1 1 53 53 LYS CB C 13 32.015 0.10 . 1 . . . . . . . . 4974 1 682 . 1 1 53 53 LYS HB3 H 1 1.923 0.02 . 1 . . . . . . . . 4974 1 683 . 1 1 53 53 LYS HB2 H 1 1.923 0.02 . 1 . . . . . . . . 4974 1 684 . 1 1 53 53 LYS CG C 13 25.088 0.10 . 1 . . . . . . . . 4974 1 685 . 1 1 53 53 LYS HG3 H 1 1.532 0.02 . 1 . . . . . . . . 4974 1 686 . 1 1 53 53 LYS HG2 H 1 1.532 0.02 . 1 . . . . . . . . 4974 1 687 . 1 1 53 53 LYS CD C 13 29.177 0.10 . 1 . . . . . . . . 4974 1 688 . 1 1 53 53 LYS HD3 H 1 1.738 0.02 . 1 . . . . . . . . 4974 1 689 . 1 1 53 53 LYS HD2 H 1 1.738 0.02 . 1 . . . . . . . . 4974 1 690 . 1 1 53 53 LYS CE C 13 41.975 0.10 . 1 . . . . . . . . 4974 1 691 . 1 1 53 53 LYS HE2 H 1 3.026 0.02 . 2 . . . . . . . . 4974 1 692 . 1 1 53 53 LYS NZ N 15 33.324 0.10 . 1 . . . . . . . . 4974 1 693 . 1 1 53 53 LYS HZ1 H 1 7.566 0.02 . 1 . . . . . . . . 4974 1 694 . 1 1 53 53 LYS HZ2 H 1 7.566 0.02 . 1 . . . . . . . . 4974 1 695 . 1 1 53 53 LYS HZ3 H 1 7.566 0.02 . 1 . . . . . . . . 4974 1 696 . 1 1 53 53 LYS C C 13 176.970 0.10 . 1 . . . . . . . . 4974 1 697 . 1 1 54 54 LEU N N 15 121.712 0.10 . 1 . . . . . . . . 4974 1 698 . 1 1 54 54 LEU H H 1 8.033 0.02 . 1 . . . . . . . . 4974 1 699 . 1 1 54 54 LEU CA C 13 54.270 0.10 . 1 . . . . . . . . 4974 1 700 . 1 1 54 54 LEU HA H 1 4.424 0.02 . 1 . . . . . . . . 4974 1 701 . 1 1 54 54 LEU CB C 13 41.265 0.10 . 1 . . . . . . . . 4974 1 702 . 1 1 54 54 LEU HB3 H 1 1.719 0.02 . 2 . . . . . . . . 4974 1 703 . 1 1 54 54 LEU HB2 H 1 1.817 0.02 . 2 . . . . . . . . 4974 1 704 . 1 1 54 54 LEU CG C 13 27.396 0.10 . 1 . . . . . . . . 4974 1 705 . 1 1 54 54 LEU HG H 1 1.543 0.02 . 1 . . . . . . . . 4974 1 706 . 1 1 54 54 LEU CD1 C 13 25.202 0.10 . 2 . . . . . . . . 4974 1 707 . 1 1 54 54 LEU HD11 H 1 0.917 0.02 . 4 . . . . . . . . 4974 1 708 . 1 1 54 54 LEU HD12 H 1 0.917 0.02 . 4 . . . . . . . . 4974 1 709 . 1 1 54 54 LEU HD13 H 1 0.917 0.02 . 4 . . . . . . . . 4974 1 710 . 1 1 54 54 LEU CD2 C 13 23.111 0.10 . 2 . . . . . . . . 4974 1 711 . 1 1 54 54 LEU HD21 H 1 0.844 0.02 . 4 . . . . . . . . 4974 1 712 . 1 1 54 54 LEU HD22 H 1 0.844 0.02 . 4 . . . . . . . . 4974 1 713 . 1 1 54 54 LEU HD23 H 1 0.844 0.02 . 4 . . . . . . . . 4974 1 714 . 1 1 54 54 LEU C C 13 176.152 0.10 . 1 . . . . . . . . 4974 1 715 . 1 1 55 55 ASP N N 15 115.553 0.10 . 1 . . . . . . . . 4974 1 716 . 1 1 55 55 ASP H H 1 8.279 0.02 . 1 . . . . . . . . 4974 1 717 . 1 1 55 55 ASP CA C 13 55.230 0.10 . 1 . . . . . . . . 4974 1 718 . 1 1 55 55 ASP HA H 1 4.194 0.02 . 1 . . . . . . . . 4974 1 719 . 1 1 55 55 ASP CB C 13 37.971 0.10 . 1 . . . . . . . . 4974 1 720 . 1 1 55 55 ASP HB3 H 1 2.917 0.02 . 2 . . . . . . . . 4974 1 721 . 1 1 55 55 ASP HB2 H 1 3.317 0.02 . 2 . . . . . . . . 4974 1 722 . 1 1 55 55 ASP C C 13 173.255 0.10 . 1 . . . . . . . . 4974 1 723 . 1 1 56 56 ASN N N 15 115.294 0.10 . 1 . . . . . . . . 4974 1 724 . 1 1 56 56 ASN H H 1 8.223 0.02 . 1 . . . . . . . . 4974 1 725 . 1 1 56 56 ASN CA C 13 51.258 0.10 . 1 . . . . . . . . 4974 1 726 . 1 1 56 56 ASN HA H 1 5.405 0.02 . 1 . . . . . . . . 4974 1 727 . 1 1 56 56 ASN CB C 13 39.888 0.10 . 1 . . . . . . . . 4974 1 728 . 1 1 56 56 ASN HB3 H 1 2.011 0.02 . 2 . . . . . . . . 4974 1 729 . 1 1 56 56 ASN HB2 H 1 3.001 0.02 . 2 . . . . . . . . 4974 1 730 . 1 1 56 56 ASN CG C 13 175.786 0.10 . 1 . . . . . . . . 4974 1 731 . 1 1 56 56 ASN ND2 N 15 114.840 0.10 . 1 . . . . . . . . 4974 1 732 . 1 1 56 56 ASN HD21 H 1 8.028 0.02 . 2 . . . . . . . . 4974 1 733 . 1 1 56 56 ASN HD22 H 1 6.676 0.02 . 2 . . . . . . . . 4974 1 734 . 1 1 56 56 ASN C C 13 176.288 0.10 . 1 . . . . . . . . 4974 1 735 . 1 1 57 57 ILE N N 15 120.432 0.10 . 1 . . . . . . . . 4974 1 736 . 1 1 57 57 ILE H H 1 9.135 0.02 . 1 . . . . . . . . 4974 1 737 . 1 1 57 57 ILE CA C 13 60.626 0.10 . 1 . . . . . . . . 4974 1 738 . 1 1 57 57 ILE HA H 1 3.989 0.02 . 1 . . . . . . . . 4974 1 739 . 1 1 57 57 ILE CB C 13 34.706 0.10 . 1 . . . . . . . . 4974 1 740 . 1 1 57 57 ILE HB H 1 2.584 0.02 . 1 . . . . . . . . 4974 1 741 . 1 1 57 57 ILE CG1 C 13 27.874 0.10 . 2 . . . . . . . . 4974 1 742 . 1 1 57 57 ILE HG13 H 1 1.177 0.02 . 9 . . . . . . . . 4974 1 743 . 1 1 57 57 ILE HG12 H 1 1.750 0.02 . 9 . . . . . . . . 4974 1 744 . 1 1 57 57 ILE CD1 C 13 12.139 0.10 . 1 . . . . . . . . 4974 1 745 . 1 1 57 57 ILE HD11 H 1 0.705 0.02 . 1 . . . . . . . . 4974 1 746 . 1 1 57 57 ILE HD12 H 1 0.705 0.02 . 1 . . . . . . . . 4974 1 747 . 1 1 57 57 ILE HD13 H 1 0.705 0.02 . 1 . . . . . . . . 4974 1 748 . 1 1 57 57 ILE CG2 C 13 20.446 0.10 . 2 . . . . . . . . 4974 1 749 . 1 1 57 57 ILE HG21 H 1 1.066 0.02 . 4 . . . . . . . . 4974 1 750 . 1 1 57 57 ILE HG22 H 1 1.066 0.02 . 4 . . . . . . . . 4974 1 751 . 1 1 57 57 ILE HG23 H 1 1.066 0.02 . 4 . . . . . . . . 4974 1 752 . 1 1 57 57 ILE C C 13 178.616 0.10 . 1 . . . . . . . . 4974 1 753 . 1 1 58 58 ALA N N 15 132.557 0.10 . 1 . . . . . . . . 4974 1 754 . 1 1 58 58 ALA H H 1 9.569 0.02 . 1 . . . . . . . . 4974 1 755 . 1 1 58 58 ALA CA C 13 52.562 0.10 . 1 . . . . . . . . 4974 1 756 . 1 1 58 58 ALA HA H 1 4.665 0.02 . 1 . . . . . . . . 4974 1 757 . 1 1 58 58 ALA CB C 13 21.778 0.10 . 1 . . . . . . . . 4974 1 758 . 1 1 58 58 ALA HB1 H 1 1.431 0.02 . 1 . . . . . . . . 4974 1 759 . 1 1 58 58 ALA HB2 H 1 1.431 0.02 . 1 . . . . . . . . 4974 1 760 . 1 1 58 58 ALA HB3 H 1 1.431 0.02 . 1 . . . . . . . . 4974 1 761 . 1 1 58 58 ALA C C 13 176.258 0.10 . 1 . . . . . . . . 4974 1 762 . 1 1 59 59 GLN N N 15 115.000 0.10 . 1 . . . . . . . . 4974 1 763 . 1 1 59 59 GLN H H 1 7.302 0.02 . 1 . . . . . . . . 4974 1 764 . 1 1 59 59 GLN CA C 13 53.512 0.10 . 1 . . . . . . . . 4974 1 765 . 1 1 59 59 GLN HA H 1 4.755 0.02 . 1 . . . . . . . . 4974 1 766 . 1 1 59 59 GLN CB C 13 33.549 0.10 . 1 . . . . . . . . 4974 1 767 . 1 1 59 59 GLN HB3 H 1 1.977 0.02 . 2 . . . . . . . . 4974 1 768 . 1 1 59 59 GLN HB2 H 1 2.114 0.02 . 2 . . . . . . . . 4974 1 769 . 1 1 59 59 GLN CG C 13 31.779 0.10 . 1 . . . . . . . . 4974 1 770 . 1 1 59 59 GLN HG3 H 1 2.177 0.02 . 2 . . . . . . . . 4974 1 771 . 1 1 59 59 GLN HG2 H 1 2.306 0.02 . 2 . . . . . . . . 4974 1 772 . 1 1 59 59 GLN CD C 13 179.088 0.10 . 1 . . . . . . . . 4974 1 773 . 1 1 59 59 GLN NE2 N 15 113.117 0.10 . 1 . . . . . . . . 4974 1 774 . 1 1 59 59 GLN HE21 H 1 7.404 0.02 . 2 . . . . . . . . 4974 1 775 . 1 1 59 59 GLN HE22 H 1 6.486 0.02 . 2 . . . . . . . . 4974 1 776 . 1 1 59 59 GLN C C 13 175.328 0.10 . 1 . . . . . . . . 4974 1 777 . 1 1 60 60 VAL N N 15 126.410 0.10 . 1 . . . . . . . . 4974 1 778 . 1 1 60 60 VAL H H 1 8.941 0.02 . 1 . . . . . . . . 4974 1 779 . 1 1 60 60 VAL CA C 13 62.562 0.10 . 1 . . . . . . . . 4974 1 780 . 1 1 60 60 VAL HA H 1 3.604 0.02 . 1 . . . . . . . . 4974 1 781 . 1 1 60 60 VAL CB C 13 32.892 0.10 . 1 . . . . . . . . 4974 1 782 . 1 1 60 60 VAL HB H 1 2.112 0.02 . 1 . . . . . . . . 4974 1 783 . 1 1 60 60 VAL CG2 C 13 20.210 0.10 . 2 . . . . . . . . 4974 1 784 . 1 1 60 60 VAL HG21 H 1 0.871 0.02 . 4 . . . . . . . . 4974 1 785 . 1 1 60 60 VAL HG22 H 1 0.871 0.02 . 4 . . . . . . . . 4974 1 786 . 1 1 60 60 VAL HG23 H 1 0.871 0.02 . 4 . . . . . . . . 4974 1 787 . 1 1 60 60 VAL CG1 C 13 22.346 0.10 . 2 . . . . . . . . 4974 1 788 . 1 1 60 60 VAL HG11 H 1 1.178 0.02 . 4 . . . . . . . . 4974 1 789 . 1 1 60 60 VAL HG12 H 1 1.178 0.02 . 4 . . . . . . . . 4974 1 790 . 1 1 60 60 VAL HG13 H 1 1.178 0.02 . 4 . . . . . . . . 4974 1 791 . 1 1 60 60 VAL C C 13 174.630 0.10 . 1 . . . . . . . . 4974 1 792 . 1 1 62 62 ARG N N 15 123.861 0.10 . 1 . . . . . . . . 4974 1 793 . 1 1 62 62 ARG H H 1 9.342 0.02 . 1 . . . . . . . . 4974 1 794 . 1 1 62 62 ARG CA C 13 54.763 0.10 . 1 . . . . . . . . 4974 1 795 . 1 1 62 62 ARG HA H 1 5.732 0.02 . 1 . . . . . . . . 4974 1 796 . 1 1 62 62 ARG CB C 13 34.716 0.10 . 1 . . . . . . . . 4974 1 797 . 1 1 62 62 ARG HB3 H 1 2.002 0.02 . 2 . . . . . . . . 4974 1 798 . 1 1 62 62 ARG HB2 H 1 2.079 0.02 . 2 . . . . . . . . 4974 1 799 . 1 1 62 62 ARG CG C 13 27.150 0.10 . 1 . . . . . . . . 4974 1 800 . 1 1 62 62 ARG HG3 H 1 1.843 0.02 . 1 . . . . . . . . 4974 1 801 . 1 1 62 62 ARG HG2 H 1 1.843 0.02 . 1 . . . . . . . . 4974 1 802 . 1 1 62 62 ARG CD C 13 43.924 0.10 . 1 . . . . . . . . 4974 1 803 . 1 1 62 62 ARG HD3 H 1 3.347 0.02 . 1 . . . . . . . . 4974 1 804 . 1 1 62 62 ARG HD2 H 1 3.347 0.02 . 1 . . . . . . . . 4974 1 805 . 1 1 62 62 ARG NE N 15 86.279 0.10 . 1 . . . . . . . . 4974 1 806 . 1 1 62 62 ARG HE H 1 7.345 0.02 . 1 . . . . . . . . 4974 1 807 . 1 1 62 62 ARG C C 13 175.431 0.10 . 1 . . . . . . . . 4974 1 808 . 1 1 63 63 VAL N N 15 123.007 0.10 . 1 . . . . . . . . 4974 1 809 . 1 1 63 63 VAL H H 1 8.517 0.02 . 1 . . . . . . . . 4974 1 810 . 1 1 63 63 VAL CA C 13 62.843 0.10 . 1 . . . . . . . . 4974 1 811 . 1 1 63 63 VAL HA H 1 4.666 0.02 . 1 . . . . . . . . 4974 1 812 . 1 1 63 63 VAL CB C 13 33.131 0.10 . 1 . . . . . . . . 4974 1 813 . 1 1 63 63 VAL HB H 1 2.219 0.02 . 1 . . . . . . . . 4974 1 814 . 1 1 63 63 VAL HG21 H 1 1.166 0.02 . 4 . . . . . . . . 4974 1 815 . 1 1 63 63 VAL HG22 H 1 1.166 0.02 . 4 . . . . . . . . 4974 1 816 . 1 1 63 63 VAL HG23 H 1 1.166 0.02 . 4 . . . . . . . . 4974 1 817 . 1 1 63 63 VAL CG1 C 13 23.071 0.10 . 2 . . . . . . . . 4974 1 818 . 1 1 63 63 VAL HG11 H 1 1.309 0.02 . 4 . . . . . . . . 4974 1 819 . 1 1 63 63 VAL HG12 H 1 1.309 0.02 . 4 . . . . . . . . 4974 1 820 . 1 1 63 63 VAL HG13 H 1 1.309 0.02 . 4 . . . . . . . . 4974 1 821 . 1 1 63 63 VAL C C 13 176.178 0.10 . 1 . . . . . . . . 4974 1 822 . 1 1 64 64 GLY N N 15 122.817 0.10 . 1 . . . . . . . . 4974 1 823 . 1 1 64 64 GLY H H 1 8.784 0.02 . 1 . . . . . . . . 4974 1 824 . 1 1 64 64 GLY CA C 13 47.239 0.10 . 1 . . . . . . . . 4974 1 825 . 1 1 64 64 GLY HA3 H 1 3.053 0.02 . 2 . . . . . . . . 4974 1 826 . 1 1 64 64 GLY HA2 H 1 4.271 0.02 . 2 . . . . . . . . 4974 1 827 . 1 1 64 64 GLY C C 13 180.523 0.10 . 1 . . . . . . . . 4974 1 stop_ save_